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 1x86_1_D DATA FIRST_RESID 2 DATA SEQUENCE AAIRKKLVIV GDGACGKTCL LIVFSKDQFP EVYVPTVFEN YVADIEVDGK DATA SEQUENCE QVELALWDTA GQEDYDRLRP LSYPDTDVIL MCFSIDSPDS LENIPEKWTP DATA SEQUENCE EVKHFCPNVP IILVGNKKDL RNDEHTRREL AKMKQEPVKP EEGRDMANRI DATA SEQUENCE GAFGYMECSA KTKDGVREVF EMATRAALQA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 A N 0.935 123.759 122.820 0.006 0.000 2.366 3 A HA 0.721 5.041 4.320 0.000 0.000 0.249 3 A C -0.028 177.562 177.584 0.010 0.000 1.084 3 A CA -0.068 51.973 52.037 0.007 0.000 0.794 3 A CB -0.084 18.918 19.000 0.004 0.000 1.034 3 A HN 1.019 nan 8.150 nan 0.000 0.491 4 I N 0.342 120.919 120.570 0.013 0.000 2.404 4 I HA 0.531 4.702 4.170 0.000 0.000 0.293 4 I C 0.076 176.205 176.117 0.020 0.000 0.992 4 I CA -0.621 60.688 61.300 0.015 0.000 1.149 4 I CB 1.829 39.839 38.000 0.016 0.000 1.315 4 I HN 0.704 nan 8.210 nan 0.000 0.446 5 R N 5.634 126.149 120.500 0.024 0.000 2.371 5 R HA 0.391 4.731 4.340 0.000 0.000 0.312 5 R C -1.291 175.034 176.300 0.041 0.000 0.980 5 R CA -0.525 55.595 56.100 0.035 0.000 0.867 5 R CB 0.764 31.088 30.300 0.039 0.000 1.163 5 R HN 0.368 nan 8.270 nan 0.000 0.492 6 K N 3.345 123.772 120.400 0.044 0.000 2.138 6 K HA 0.272 4.593 4.320 0.000 0.000 0.263 6 K C -0.791 175.852 176.600 0.072 0.000 0.965 6 K CA -0.680 55.630 56.287 0.040 0.000 0.868 6 K CB 1.865 34.377 32.500 0.020 0.000 1.083 6 K HN 0.551 nan 8.250 nan 0.000 0.443 7 K N 3.335 123.772 120.400 0.062 0.000 2.235 7 K HA 0.347 4.668 4.320 0.000 0.000 0.266 7 K C -0.965 175.656 176.600 0.035 0.000 0.980 7 K CA -0.557 55.789 56.287 0.098 0.000 0.849 7 K CB 0.765 33.289 32.500 0.039 0.000 1.098 7 K HN 0.562 nan 8.250 nan 0.000 0.445 8 L N 5.991 127.280 121.223 0.110 0.000 2.384 8 L HA 0.354 4.694 4.340 0.000 0.000 0.261 8 L C -1.290 175.625 176.870 0.075 0.000 1.024 8 L CA -0.922 53.956 54.840 0.063 0.000 0.899 8 L CB 1.260 43.374 42.059 0.093 0.000 1.243 8 L HN 0.459 nan 8.230 nan 0.000 0.449 9 V N 5.149 125.051 119.914 -0.020 0.000 2.715 9 V HA 0.159 4.279 4.120 0.000 0.000 0.299 9 V C 0.361 176.464 176.094 0.015 0.000 1.054 9 V CA -0.046 62.262 62.300 0.012 0.000 1.077 9 V CB 1.651 33.469 31.823 -0.008 0.000 0.972 9 V HN 0.678 nan 8.190 nan 0.000 0.484 10 I N 6.503 127.078 120.570 0.008 0.000 2.355 10 I HA 0.633 4.804 4.170 0.000 0.000 0.288 10 I C -0.366 175.679 176.117 -0.119 0.000 0.999 10 I CA -0.497 60.761 61.300 -0.070 0.000 1.163 10 I CB 1.301 39.246 38.000 -0.092 0.000 1.316 10 I HN 0.552 nan 8.210 nan 0.000 0.454 11 V N 4.563 124.361 119.914 -0.194 0.000 2.769 11 V HA 1.122 5.242 4.120 0.000 0.000 0.312 11 V C -0.095 175.571 176.094 -0.713 0.000 1.058 11 V CA 0.172 62.224 62.300 -0.413 0.000 0.952 11 V CB 1.111 32.755 31.823 -0.299 0.000 1.019 11 V HN 1.103 nan 8.190 nan 0.000 0.445 12 G N 1.861 109.904 108.800 -1.261 0.000 2.350 12 G HA2 0.310 4.270 3.960 0.000 0.000 0.305 12 G HA3 0.310 4.270 3.960 0.000 0.000 0.305 12 G C -1.230 173.378 174.900 -0.486 0.000 1.479 12 G CA -0.466 43.967 45.100 -1.111 0.000 0.949 12 G HN 0.970 nan 8.290 nan 0.000 0.651 13 D N -0.693 119.743 120.400 0.060 0.000 2.144 13 D HA 0.278 4.919 4.640 0.000 0.000 0.231 13 D C 1.815 178.198 176.300 0.139 0.000 1.397 13 D CA 1.295 55.470 54.000 0.291 0.000 0.898 13 D CB 0.076 41.034 40.800 0.264 0.000 1.338 13 D HN 0.680 nan 8.370 nan 0.000 0.530 14 G N -0.558 108.327 108.800 0.143 0.000 2.679 14 G HA2 0.076 4.036 3.960 0.000 0.000 0.214 14 G HA3 0.076 4.036 3.960 0.000 0.000 0.214 14 G C 0.120 175.057 174.900 0.062 0.000 1.315 14 G CA 0.785 45.938 45.100 0.088 0.000 0.836 14 G HN 0.637 nan 8.290 nan 0.000 0.580 15 A N -0.663 122.197 122.820 0.066 0.000 2.489 15 A HA 0.444 4.764 4.320 0.000 0.000 0.289 15 A C 0.745 178.360 177.584 0.052 0.000 1.216 15 A CA 0.551 52.621 52.037 0.054 0.000 0.883 15 A CB -0.946 18.088 19.000 0.057 0.000 1.110 15 A HN 1.374 nan 8.150 nan 0.000 0.523 16 C N -0.681 118.637 119.300 0.030 0.000 4.063 16 C HA 0.462 4.922 4.460 0.000 0.000 0.339 16 C C 1.052 176.034 174.990 -0.013 0.000 2.703 16 C CA -0.355 58.671 59.018 0.012 0.000 1.464 16 C CB -0.844 26.908 27.740 0.020 0.000 2.546 16 C HN 2.502 nan 8.230 nan 0.000 0.434 17 G N 2.357 111.155 108.800 -0.002 0.000 2.326 17 G HA2 -0.209 3.751 3.960 0.000 0.000 0.286 17 G HA3 -0.209 3.751 3.960 0.000 0.000 0.286 17 G C 0.552 175.439 174.900 -0.023 0.000 1.096 17 G CA 0.660 45.762 45.100 0.002 0.000 1.003 17 G HN 0.719 nan 8.290 nan 0.000 0.503 18 K N -0.612 119.763 120.400 -0.041 0.000 1.995 18 K HA -0.023 4.298 4.320 0.000 0.000 0.207 18 K C 2.527 179.079 176.600 -0.080 0.000 1.041 18 K CA 1.644 57.888 56.287 -0.071 0.000 0.942 18 K CB -0.409 32.037 32.500 -0.089 0.000 0.731 18 K HN 0.287 nan 8.250 nan 0.000 0.439 19 T N 1.123 115.638 114.554 -0.065 0.000 2.918 19 T HA -0.186 4.164 4.350 0.000 0.000 0.271 19 T C 1.971 176.649 174.700 -0.038 0.000 1.104 19 T CA 0.976 63.040 62.100 -0.060 0.000 1.114 19 T CB -0.472 68.395 68.868 -0.002 0.000 0.855 19 T HN 0.354 nan 8.240 nan 0.000 0.518 20 C N 0.550 119.835 119.300 -0.024 0.000 2.668 20 C HA 0.232 4.692 4.460 0.000 0.000 0.283 20 C C 2.495 177.520 174.990 0.058 0.000 1.317 20 C CA 0.032 59.055 59.018 0.009 0.000 1.696 20 C CB -1.211 26.553 27.740 0.040 0.000 2.138 20 C HN 0.507 nan 8.230 nan 0.000 0.520 21 L N 1.488 122.753 121.223 0.069 0.000 2.051 21 L HA -0.166 4.174 4.340 0.000 0.000 0.214 21 L C 2.227 179.206 176.870 0.182 0.000 1.076 21 L CA 2.144 57.069 54.840 0.143 0.000 0.758 21 L CB -0.819 41.308 42.059 0.113 0.000 0.890 21 L HN 0.449 nan 8.230 nan 0.000 0.433 22 L N -1.298 119.940 121.223 0.025 0.000 2.131 22 L HA -0.242 4.098 4.340 0.000 0.000 0.210 22 L C 2.475 179.401 176.870 0.095 0.000 1.092 22 L CA 1.467 56.232 54.840 -0.125 0.000 0.759 22 L CB -0.476 41.101 42.059 -0.803 0.000 0.903 22 L HN 0.341 nan 8.230 nan 0.000 0.435 23 I N -1.013 119.654 120.570 0.161 0.000 2.162 23 I HA -0.232 3.938 4.170 0.000 0.000 0.238 23 I C 2.455 178.644 176.117 0.120 0.000 1.076 23 I CA 0.954 62.386 61.300 0.220 0.000 1.353 23 I CB -0.301 37.762 38.000 0.105 0.000 1.063 23 I HN -0.058 nan 8.210 nan 0.000 0.408 24 V N 0.971 120.961 119.914 0.126 0.000 2.380 24 V HA -0.329 3.792 4.120 0.000 0.000 0.251 24 V C 2.256 178.424 176.094 0.124 0.000 1.063 24 V CA 2.169 64.555 62.300 0.144 0.000 1.055 24 V CB -0.822 31.141 31.823 0.233 0.000 0.657 24 V HN 0.419 nan 8.190 nan 0.000 0.455 25 F N 2.084 122.030 119.950 -0.007 0.000 2.098 25 F HA -0.170 4.358 4.527 0.000 0.000 0.294 25 F C 2.651 178.372 175.800 -0.131 0.000 1.107 25 F CA 1.859 59.779 58.000 -0.133 0.000 1.234 25 F CB -0.451 38.237 39.000 -0.520 0.000 1.002 25 F HN 0.224 nan 8.300 nan 0.000 0.472 26 S N -0.749 114.909 115.700 -0.070 0.000 2.414 26 S HA -0.039 4.431 4.470 0.000 0.000 0.227 26 S C 1.353 175.852 174.600 -0.167 0.000 1.022 26 S CA 0.693 58.837 58.200 -0.093 0.000 0.958 26 S CB -0.446 62.914 63.200 0.266 0.000 0.797 26 S HN 0.426 nan 8.310 nan 0.000 0.493 27 K N 1.100 121.417 120.400 -0.138 0.000 2.861 27 K HA 0.198 4.519 4.320 0.000 0.000 0.210 27 K C -0.553 175.986 176.600 -0.102 0.000 1.112 27 K CA -0.022 56.184 56.287 -0.135 0.000 1.076 27 K CB 0.174 32.587 32.500 -0.146 0.000 0.853 27 K HN 0.069 nan 8.250 nan 0.000 0.463 28 D N 2.234 122.554 120.400 -0.134 0.000 2.909 28 D HA -0.262 4.379 4.640 0.000 0.000 0.224 28 D C -0.616 175.669 176.300 -0.026 0.000 1.171 28 D CA 1.498 55.441 54.000 -0.095 0.000 0.702 28 D CB -0.268 40.473 40.800 -0.098 0.000 1.064 28 D HN 0.443 nan 8.370 nan 0.000 0.416 29 Q N -1.020 118.781 119.800 0.002 0.000 2.426 29 Q HA 0.364 4.704 4.340 0.000 0.000 0.278 29 Q C -1.433 174.625 176.000 0.097 0.000 1.007 29 Q CA -0.892 54.941 55.803 0.050 0.000 0.850 29 Q CB 1.061 29.810 28.738 0.018 0.000 1.427 29 Q HN 0.109 nan 8.270 nan 0.000 0.391 30 F N 3.809 123.751 119.950 -0.014 0.000 2.379 30 F HA 0.631 5.158 4.527 0.000 0.000 0.332 30 F C -2.045 173.748 175.800 -0.013 0.000 1.096 30 F CA -1.971 56.023 58.000 -0.009 0.000 1.105 30 F CB 1.214 40.212 39.000 -0.004 0.000 1.189 30 F HN 0.322 nan 8.300 nan 0.000 0.515 31 P HA 0.217 nan 4.420 nan 0.000 0.238 31 P C -0.283 176.782 177.300 -0.392 0.000 1.758 31 P CA -0.081 62.772 63.100 -0.412 0.000 1.142 31 P CB 0.886 32.348 31.700 -0.397 0.000 1.722 32 E N 0.789 120.980 120.200 -0.014 0.000 2.478 32 E HA -0.062 4.288 4.350 0.000 0.000 0.198 32 E C 1.076 177.721 176.600 0.075 0.000 1.046 32 E CA 0.539 57.043 56.400 0.173 0.000 0.870 32 E CB 0.250 30.101 29.700 0.252 0.000 0.818 32 E HN 0.155 nan 8.360 nan 0.000 0.527 33 V N -0.207 119.722 119.914 0.025 0.000 2.339 33 V HA -0.087 4.033 4.120 0.000 0.000 0.234 33 V C 0.465 176.623 176.094 0.106 0.000 1.053 33 V CA 0.908 63.243 62.300 0.057 0.000 1.042 33 V CB -0.220 31.635 31.823 0.054 0.000 0.678 33 V HN 0.194 nan 8.190 nan 0.000 0.475 34 Y N 0.625 120.874 120.300 -0.085 0.000 2.333 34 Y HA 0.603 5.153 4.550 0.000 0.000 0.324 34 Y C -0.727 175.101 175.900 -0.120 0.000 1.033 34 Y CA -1.609 56.442 58.100 -0.081 0.000 1.224 34 Y CB 1.262 39.687 38.460 -0.057 0.000 1.120 34 Y HN -0.018 nan 8.280 nan 0.000 0.457 35 V N 8.963 128.602 119.914 -0.459 0.000 2.403 35 V HA 0.208 4.328 4.120 0.000 0.000 0.265 35 V C -1.982 173.656 176.094 -0.760 0.000 1.034 35 V CA -1.190 60.798 62.300 -0.519 0.000 1.036 35 V CB -0.401 31.237 31.823 -0.310 0.000 1.032 35 V HN 0.637 nan 8.190 nan 0.000 0.478 36 P HA 0.247 nan 4.420 nan 0.000 0.275 36 P C 0.866 177.982 177.300 -0.306 0.000 1.228 36 P CA -0.189 62.513 63.100 -0.663 0.000 0.786 36 P CB 0.750 32.238 31.700 -0.353 0.000 0.927 37 T N -0.191 114.257 114.554 -0.177 0.000 3.067 37 T HA 0.086 4.436 4.350 0.000 0.000 0.261 37 T C 0.753 175.449 174.700 -0.007 0.000 1.110 37 T CA 0.650 62.717 62.100 -0.054 0.000 1.113 37 T CB 0.049 68.928 68.868 0.018 0.000 0.917 37 T HN 0.145 nan 8.240 nan 0.000 0.499 38 V N 1.138 121.049 119.914 -0.006 0.000 2.769 38 V HA 0.616 4.736 4.120 0.000 0.000 0.312 38 V C -1.268 174.870 176.094 0.074 0.000 1.061 38 V CA -1.246 61.076 62.300 0.036 0.000 0.931 38 V CB 2.265 34.095 31.823 0.013 0.000 1.010 38 V HN 0.330 nan 8.190 nan 0.000 0.433 39 F N 3.089 123.007 119.950 -0.052 0.000 2.612 39 F HA 0.514 5.041 4.527 0.000 0.000 0.332 39 F C 0.266 176.033 175.800 -0.056 0.000 1.167 39 F CA -0.362 57.602 58.000 -0.060 0.000 0.970 39 F CB 1.268 40.244 39.000 -0.040 0.000 1.234 39 F HN 0.597 nan 8.300 nan 0.000 0.453 40 E N 3.099 123.124 120.200 -0.292 0.000 2.349 40 E HA 0.177 4.527 4.350 0.000 0.000 0.262 40 E C -0.703 175.819 176.600 -0.130 0.000 1.088 40 E CA -1.000 55.302 56.400 -0.162 0.000 0.899 40 E CB 0.518 30.101 29.700 -0.195 0.000 1.044 40 E HN 0.457 nan 8.360 nan 0.000 0.420 41 N N 1.337 119.952 118.700 -0.143 0.000 2.411 41 N HA -0.010 4.731 4.740 0.000 0.000 0.265 41 N C -1.240 174.226 175.510 -0.074 0.000 1.266 41 N CA 0.504 53.420 53.050 -0.224 0.000 0.889 41 N CB -0.093 38.006 38.487 -0.647 0.000 1.069 41 N HN 0.377 nan 8.380 nan 0.000 0.476 42 Y N 1.619 121.882 120.300 -0.061 0.000 2.499 42 Y HA 0.525 5.075 4.550 0.000 0.000 0.347 42 Y C -0.990 174.933 175.900 0.038 0.000 0.987 42 Y CA -1.105 56.972 58.100 -0.037 0.000 1.044 42 Y CB 1.265 39.703 38.460 -0.037 0.000 1.245 42 Y HN 0.211 nan 8.280 nan 0.000 0.461 43 V N 5.820 125.321 119.914 -0.688 0.000 2.347 43 V HA 0.766 4.886 4.120 0.000 0.000 0.280 43 V C -0.067 175.516 176.094 -0.852 0.000 1.021 43 V CA -0.453 61.536 62.300 -0.517 0.000 0.847 43 V CB 0.549 32.195 31.823 -0.295 0.000 0.990 43 V HN 0.923 nan 8.190 nan 0.000 0.444 44 A N 4.209 126.783 122.820 -0.409 0.000 2.320 44 A HA 0.800 5.120 4.320 0.000 0.000 0.334 44 A C -0.643 176.918 177.584 -0.037 0.000 1.147 44 A CA -0.712 51.223 52.037 -0.170 0.000 0.820 44 A CB 0.764 19.891 19.000 0.212 0.000 1.218 44 A HN 0.729 nan 8.150 nan 0.000 0.482 45 D N 0.447 120.835 120.400 -0.020 0.000 2.198 45 D HA 0.651 5.291 4.640 0.000 0.000 0.247 45 D C -0.788 175.540 176.300 0.046 0.000 1.010 45 D CA 0.191 54.196 54.000 0.007 0.000 0.880 45 D CB 2.178 42.969 40.800 -0.015 0.000 1.209 45 D HN 0.474 nan 8.370 nan 0.000 0.451 46 I N 0.250 120.860 120.570 0.067 0.000 2.787 46 I HA 0.130 4.300 4.170 0.000 0.000 0.294 46 I C -1.561 174.599 176.117 0.072 0.000 1.365 46 I CA -0.638 60.716 61.300 0.091 0.000 1.029 46 I CB 2.554 40.666 38.000 0.187 0.000 1.313 46 I HN 0.216 nan 8.210 nan 0.000 0.431 47 E N 5.808 126.046 120.200 0.063 0.000 2.166 47 E HA 0.716 5.066 4.350 0.000 0.000 0.275 47 E C -1.945 174.693 176.600 0.064 0.000 0.941 47 E CA -0.524 55.908 56.400 0.052 0.000 0.784 47 E CB 1.894 31.616 29.700 0.037 0.000 1.115 47 E HN 0.369 nan 8.360 nan 0.000 0.399 48 V N 4.505 124.454 119.914 0.058 0.000 2.711 48 V HA 0.146 4.266 4.120 0.000 0.000 0.304 48 V C -1.188 174.935 176.094 0.048 0.000 1.097 48 V CA -0.935 61.401 62.300 0.061 0.000 0.906 48 V CB 1.980 33.845 31.823 0.071 0.000 1.015 48 V HN 0.974 nan 8.190 nan 0.000 0.427 49 D N 3.495 123.922 120.400 0.046 0.000 2.755 49 D HA -0.190 4.450 4.640 0.000 0.000 0.227 49 D C 1.174 177.493 176.300 0.032 0.000 1.211 49 D CA 1.565 55.588 54.000 0.038 0.000 0.663 49 D CB -1.017 39.807 40.800 0.040 0.000 0.983 49 D HN 1.623 nan 8.370 nan 0.000 0.407 50 G N 0.074 108.893 108.800 0.030 0.000 2.295 50 G HA2 -0.336 3.624 3.960 0.000 0.000 0.287 50 G HA3 -0.336 3.624 3.960 0.000 0.000 0.287 50 G C -0.039 174.876 174.900 0.024 0.000 1.055 50 G CA 0.640 45.755 45.100 0.025 0.000 0.922 50 G HN 0.566 nan 8.290 nan 0.000 0.503 51 K N 0.006 120.423 120.400 0.028 0.000 2.601 51 K HA 0.292 4.613 4.320 0.000 0.000 0.249 51 K C -0.127 176.490 176.600 0.029 0.000 0.966 51 K CA -0.912 55.391 56.287 0.026 0.000 0.827 51 K CB 1.379 33.894 32.500 0.025 0.000 1.178 51 K HN 0.109 nan 8.250 nan 0.000 0.437 52 Q N 1.951 121.765 119.800 0.023 0.000 2.311 52 Q HA 0.237 4.577 4.340 0.000 0.000 0.272 52 Q C -0.245 175.770 176.000 0.025 0.000 1.012 52 Q CA 0.115 55.932 55.803 0.023 0.000 0.891 52 Q CB 1.281 30.028 28.738 0.015 0.000 1.201 52 Q HN 0.336 nan 8.270 nan 0.000 0.391 53 V N 1.856 121.790 119.914 0.033 0.000 2.971 53 V HA 0.319 4.439 4.120 0.000 0.000 0.309 53 V C -0.602 175.513 176.094 0.035 0.000 1.130 53 V CA -0.959 61.362 62.300 0.035 0.000 0.964 53 V CB 2.473 34.323 31.823 0.045 0.000 1.029 53 V HN 0.674 nan 8.190 nan 0.000 0.427 54 E N 3.012 123.228 120.200 0.027 0.000 2.092 54 E HA 0.464 4.814 4.350 0.000 0.000 0.271 54 E C -1.447 175.176 176.600 0.039 0.000 0.919 54 E CA -0.773 55.636 56.400 0.016 0.000 0.760 54 E CB 1.919 31.616 29.700 -0.005 0.000 1.106 54 E HN 0.335 nan 8.360 nan 0.000 0.408 55 L N 2.871 124.129 121.223 0.059 0.000 2.282 55 L HA 0.204 4.544 4.340 0.000 0.000 0.287 55 L C 0.255 177.184 176.870 0.097 0.000 1.075 55 L CA -0.107 54.789 54.840 0.095 0.000 0.839 55 L CB 0.631 42.765 42.059 0.124 0.000 1.219 55 L HN 0.582 nan 8.230 nan 0.000 0.434 56 A N 6.064 128.963 122.820 0.132 0.000 2.507 56 A HA 0.246 4.566 4.320 0.000 0.000 0.281 56 A C 0.123 177.911 177.584 0.340 0.000 1.154 56 A CA -0.092 52.065 52.037 0.201 0.000 0.828 56 A CB -0.904 18.296 19.000 0.334 0.000 1.069 56 A HN 0.638 nan 8.150 nan 0.000 0.522 57 L N 2.742 124.131 121.223 0.277 0.000 2.313 57 L HA 0.330 4.670 4.340 0.000 0.000 0.282 57 L C -0.671 176.402 176.870 0.338 0.000 1.092 57 L CA -0.301 54.733 54.840 0.323 0.000 0.831 57 L CB 0.449 42.675 42.059 0.278 0.000 1.159 57 L HN 0.684 nan 8.230 nan 0.000 0.442 58 W N 2.283 123.629 121.300 0.078 0.000 2.417 58 W HA 0.353 5.013 4.660 0.000 0.000 0.315 58 W C 0.211 176.713 176.519 -0.028 0.000 1.045 58 W CA -0.666 56.718 57.345 0.065 0.000 1.221 58 W CB 0.844 30.326 29.460 0.037 0.000 1.309 58 W HN 0.352 nan 8.180 nan 0.000 0.453 59 D N 0.932 121.425 120.400 0.154 0.000 2.358 59 D HA 0.375 5.015 4.640 0.000 0.000 0.244 59 D C 0.444 176.810 176.300 0.111 0.000 1.163 59 D CA 0.234 54.258 54.000 0.041 0.000 0.945 59 D CB 1.235 42.041 40.800 0.010 0.000 1.152 59 D HN 0.364 nan 8.370 nan 0.000 0.451 60 T N -1.037 113.541 114.554 0.041 0.000 4.152 60 T HA 0.601 4.951 4.350 0.000 0.000 0.237 60 T C -0.527 174.188 174.700 0.025 0.000 0.971 60 T CA -0.776 61.343 62.100 0.031 0.000 1.328 60 T CB -0.246 68.608 68.868 -0.022 0.000 0.912 60 T HN 0.369 nan 8.240 nan 0.000 0.587 61 A N 0.177 123.021 122.820 0.041 0.000 2.271 61 A HA 0.835 5.156 4.320 0.000 0.000 0.317 61 A C 1.350 178.977 177.584 0.072 0.000 1.245 61 A CA -0.071 51.991 52.037 0.042 0.000 0.857 61 A CB -0.023 18.991 19.000 0.025 0.000 1.175 61 A HN 1.819 nan 8.150 nan 0.000 0.512 62 G N 1.576 110.429 108.800 0.088 0.000 2.132 62 G HA2 -0.233 3.727 3.960 0.000 0.000 0.234 62 G HA3 -0.233 3.727 3.960 0.000 0.000 0.234 62 G C 0.410 175.416 174.900 0.177 0.000 0.989 62 G CA 0.599 45.771 45.100 0.121 0.000 0.676 62 G HN 0.784 nan 8.290 nan 0.000 0.522 63 Q N -0.809 119.083 119.800 0.154 0.000 2.282 63 Q HA 0.237 4.578 4.340 0.000 0.000 0.206 63 Q C 1.759 177.847 176.000 0.146 0.000 0.878 63 Q CA 0.417 56.333 55.803 0.188 0.000 0.944 63 Q CB 0.285 29.094 28.738 0.118 0.000 1.100 63 Q HN 0.564 nan 8.270 nan 0.000 0.509 64 E N 0.965 121.235 120.200 0.116 0.000 2.268 64 E HA -0.140 4.210 4.350 0.000 0.000 0.195 64 E C 0.464 177.049 176.600 -0.025 0.000 0.995 64 E CA 0.962 57.459 56.400 0.162 0.000 0.836 64 E CB 0.220 30.046 29.700 0.211 0.000 0.763 64 E HN 0.245 nan 8.360 nan 0.000 0.491 65 D N -1.433 118.803 120.400 -0.273 0.000 2.398 65 D HA 0.023 4.663 4.640 0.000 0.000 0.210 65 D C -0.432 175.450 176.300 -0.697 0.000 1.094 65 D CA 0.189 53.877 54.000 -0.520 0.000 0.839 65 D CB 0.318 40.711 40.800 -0.679 0.000 0.963 65 D HN 0.224 nan 8.370 nan 0.000 0.506 66 Y N 0.659 120.980 120.300 0.034 0.000 2.685 66 Y HA 0.189 4.739 4.550 0.000 0.000 0.339 66 Y C 0.758 176.666 175.900 0.013 0.000 0.961 66 Y CA -1.171 56.941 58.100 0.020 0.000 1.330 66 Y CB 0.058 38.529 38.460 0.018 0.000 1.269 66 Y HN -0.299 nan 8.280 nan 0.000 0.566 67 D N 0.170 120.614 120.400 0.073 0.000 5.760 67 D HA -0.350 4.290 4.640 0.000 0.000 0.282 67 D C 1.888 178.230 176.300 0.070 0.000 1.922 67 D CA 2.373 56.407 54.000 0.057 0.000 0.781 67 D CB -0.107 40.718 40.800 0.043 0.000 0.388 67 D HN 0.302 nan 8.370 nan 0.000 1.157 68 R N -0.715 119.833 120.500 0.081 0.000 2.282 68 R HA 0.368 4.709 4.340 0.000 0.000 0.195 68 R C 2.096 178.410 176.300 0.023 0.000 0.909 68 R CA 0.142 56.276 56.100 0.056 0.000 1.039 68 R CB 0.182 30.519 30.300 0.061 0.000 1.015 68 R HN 0.264 nan 8.270 nan 0.000 0.513 69 L N -0.484 120.766 121.223 0.044 0.000 2.068 69 L HA 0.068 4.409 4.340 0.000 0.000 0.204 69 L C 2.380 179.222 176.870 -0.046 0.000 1.076 69 L CA 1.104 55.952 54.840 0.014 0.000 0.753 69 L CB -0.399 41.691 42.059 0.053 0.000 0.910 69 L HN 0.108 nan 8.230 nan 0.000 0.439 70 R N 1.044 121.529 120.500 -0.026 0.000 2.159 70 R HA -0.205 4.135 4.340 0.000 0.000 0.249 70 R C -0.708 175.358 176.300 -0.390 0.000 1.136 70 R CA 2.368 58.400 56.100 -0.114 0.000 0.951 70 R CB -1.434 28.872 30.300 0.011 0.000 0.876 70 R HN 0.243 nan 8.270 nan 0.000 0.440 71 P HA -0.100 nan 4.420 nan 0.000 0.234 71 P C 0.904 177.949 177.300 -0.425 0.000 1.167 71 P CA 0.985 63.720 63.100 -0.610 0.000 0.763 71 P CB -0.091 31.064 31.700 -0.909 0.000 0.835 72 L N -0.628 120.431 121.223 -0.273 0.000 2.353 72 L HA -0.097 4.243 4.340 0.000 0.000 0.220 72 L C 2.298 179.055 176.870 -0.187 0.000 1.133 72 L CA 1.037 55.784 54.840 -0.155 0.000 0.798 72 L CB -0.833 41.187 42.059 -0.065 0.000 0.922 72 L HN 0.025 nan 8.230 nan 0.000 0.445 73 S N -1.171 114.323 115.700 -0.342 0.000 2.414 73 S HA -0.101 4.370 4.470 0.000 0.000 0.227 73 S C 1.659 175.969 174.600 -0.484 0.000 1.022 73 S CA 0.708 58.664 58.200 -0.406 0.000 0.958 73 S CB -0.212 62.739 63.200 -0.414 0.000 0.797 73 S HN 0.356 nan 8.310 nan 0.000 0.493 74 Y N 1.686 121.830 120.300 -0.260 0.000 2.571 74 Y HA 0.172 4.723 4.550 0.000 0.000 0.294 74 Y C -1.882 173.912 175.900 -0.176 0.000 1.141 74 Y CA -1.723 56.248 58.100 -0.215 0.000 1.308 74 Y CB -2.048 36.328 38.460 -0.139 0.000 1.002 74 Y HN 0.224 nan 8.280 nan 0.000 0.551 75 P HA 0.043 nan 4.420 nan 0.000 0.270 75 P C -0.013 177.235 177.300 -0.088 0.000 1.223 75 P CA 0.299 63.384 63.100 -0.025 0.000 0.785 75 P CB 0.478 32.163 31.700 -0.025 0.000 0.923 76 D N -2.213 118.162 120.400 -0.042 0.000 2.955 76 D HA -0.159 4.481 4.640 0.000 0.000 0.226 76 D C -0.464 175.786 176.300 -0.082 0.000 1.178 76 D CA 1.450 55.421 54.000 -0.048 0.000 0.808 76 D CB -2.009 38.770 40.800 -0.035 0.000 1.099 76 D HN 0.321 nan 8.370 nan 0.000 0.421 77 T N 0.189 114.686 114.554 -0.094 0.000 2.930 77 T HA 0.093 4.443 4.350 0.000 0.000 0.306 77 T C 0.997 175.661 174.700 -0.061 0.000 1.045 77 T CA -0.084 61.954 62.100 -0.105 0.000 1.134 77 T CB 0.904 69.729 68.868 -0.072 0.000 0.961 77 T HN 0.038 nan 8.240 nan 0.000 0.545 78 D N 0.740 121.106 120.400 -0.056 0.000 2.449 78 D HA 0.256 4.896 4.640 0.000 0.000 0.210 78 D C 0.035 176.296 176.300 -0.066 0.000 1.094 78 D CA 0.293 54.265 54.000 -0.047 0.000 0.846 78 D CB 1.056 41.839 40.800 -0.029 0.000 1.003 78 D HN 0.292 nan 8.370 nan 0.000 0.504 79 V N 0.956 120.829 119.914 -0.068 0.000 3.036 79 V HA 0.316 4.436 4.120 0.000 0.000 0.288 79 V C -2.102 173.948 176.094 -0.074 0.000 1.407 79 V CA -0.714 61.532 62.300 -0.091 0.000 0.983 79 V CB 2.554 34.313 31.823 -0.107 0.000 1.128 79 V HN -0.128 nan 8.190 nan 0.000 0.439 80 I N 6.690 127.215 120.570 -0.075 0.000 2.410 80 I HA 0.403 4.573 4.170 0.000 0.000 0.286 80 I C -0.526 175.543 176.117 -0.080 0.000 1.009 80 I CA -0.597 60.667 61.300 -0.060 0.000 1.111 80 I CB 1.883 39.860 38.000 -0.039 0.000 1.262 80 I HN 0.491 nan 8.210 nan 0.000 0.443 81 L N 6.826 127.980 121.223 -0.114 0.000 2.342 81 L HA 0.336 4.676 4.340 0.000 0.000 0.285 81 L C 0.208 177.008 176.870 -0.117 0.000 1.095 81 L CA 0.270 55.020 54.840 -0.149 0.000 0.843 81 L CB 0.600 42.515 42.059 -0.240 0.000 1.201 81 L HN 0.582 nan 8.230 nan 0.000 0.445 82 M N 4.656 124.211 119.600 -0.075 0.000 2.444 82 M HA 0.654 5.134 4.480 0.000 0.000 0.319 82 M C -0.459 175.815 176.300 -0.043 0.000 1.183 82 M CA -0.170 55.080 55.300 -0.083 0.000 1.032 82 M CB 1.454 34.047 32.600 -0.011 0.000 1.569 82 M HN 0.913 nan 8.290 nan 0.000 0.468 83 C N 0.784 120.051 119.300 -0.054 0.000 3.209 83 C HA 0.781 5.241 4.460 0.000 0.000 0.353 83 C C -1.288 173.809 174.990 0.178 0.000 1.436 83 C CA -1.244 57.827 59.018 0.090 0.000 1.186 83 C CB 0.538 28.230 27.740 -0.080 0.000 1.550 83 C HN 1.052 nan 8.230 nan 0.000 0.435 84 F N -0.760 119.185 119.950 -0.008 0.000 2.824 84 F HA 0.874 5.401 4.527 0.000 0.000 0.330 84 F C -0.375 175.442 175.800 0.027 0.000 1.175 84 F CA -0.863 57.148 58.000 0.020 0.000 0.974 84 F CB 0.986 40.012 39.000 0.043 0.000 1.430 84 F HN 0.824 nan 8.300 nan 0.000 0.507 85 S N 1.300 117.091 115.700 0.151 0.000 2.474 85 S HA 0.441 4.911 4.470 0.000 0.000 0.321 85 S C 1.074 175.771 174.600 0.162 0.000 1.080 85 S CA -0.754 57.461 58.200 0.025 0.000 1.106 85 S CB 0.079 63.313 63.200 0.057 0.000 0.984 85 S HN 0.649 nan 8.310 nan 0.000 0.464 86 I N 3.250 123.846 120.570 0.044 0.000 2.576 86 I HA -0.203 3.968 4.170 0.000 0.000 0.263 86 I C 1.633 177.845 176.117 0.159 0.000 1.183 86 I CA 1.495 62.902 61.300 0.178 0.000 1.432 86 I CB -0.755 37.289 38.000 0.074 0.000 1.100 86 I HN 0.705 nan 8.210 nan 0.000 0.452 87 D N -0.656 119.813 120.400 0.115 0.000 2.339 87 D HA -0.030 4.610 4.640 0.000 0.000 0.217 87 D C 0.784 177.147 176.300 0.104 0.000 1.050 87 D CA 0.151 54.208 54.000 0.094 0.000 0.856 87 D CB 0.092 40.933 40.800 0.068 0.000 0.922 87 D HN 0.123 nan 8.370 nan 0.000 0.518 88 S N 0.780 116.563 115.700 0.137 0.000 2.496 88 S HA 0.327 4.797 4.470 0.000 0.000 0.221 88 S C -2.189 172.484 174.600 0.120 0.000 1.260 88 S CA -1.122 57.149 58.200 0.119 0.000 1.181 88 S CB 1.551 64.824 63.200 0.121 0.000 1.136 88 S HN -0.198 nan 8.310 nan 0.000 0.467 89 P HA -0.064 nan 4.420 nan 0.000 0.220 89 P C 0.774 178.082 177.300 0.014 0.000 1.148 89 P CA 0.940 64.055 63.100 0.025 0.000 0.803 89 P CB 0.128 31.834 31.700 0.009 0.000 0.782 90 D N 0.748 121.170 120.400 0.038 0.000 2.126 90 D HA -0.162 4.479 4.640 0.000 0.000 0.190 90 D C 2.113 178.450 176.300 0.062 0.000 1.001 90 D CA 2.183 56.207 54.000 0.040 0.000 0.841 90 D CB -0.822 40.006 40.800 0.046 0.000 0.949 90 D HN 0.305 nan 8.370 nan 0.000 0.446 91 S N 0.022 115.784 115.700 0.103 0.000 2.474 91 S HA -0.096 4.374 4.470 0.000 0.000 0.235 91 S C 1.860 176.546 174.600 0.143 0.000 0.997 91 S CA 0.277 58.572 58.200 0.159 0.000 0.949 91 S CB -0.156 63.165 63.200 0.202 0.000 0.766 91 S HN 0.146 nan 8.310 nan 0.000 0.517 92 L N 2.021 123.250 121.223 0.009 0.000 2.084 92 L HA 0.273 4.613 4.340 0.000 0.000 0.202 92 L C 2.080 178.875 176.870 -0.126 0.000 1.074 92 L CA 1.720 56.420 54.840 -0.234 0.000 0.757 92 L CB -1.207 40.590 42.059 -0.437 0.000 0.918 92 L HN 0.245 nan 8.230 nan 0.000 0.444 93 E N -0.269 119.889 120.200 -0.071 0.000 2.492 93 E HA -0.182 4.168 4.350 0.000 0.000 0.204 93 E C 1.258 177.851 176.600 -0.011 0.000 1.073 93 E CA 0.573 56.945 56.400 -0.046 0.000 0.887 93 E CB -0.228 29.452 29.700 -0.033 0.000 0.813 93 E HN 0.541 nan 8.360 nan 0.000 0.562 94 N N -0.041 118.685 118.700 0.044 0.000 2.282 94 N HA 0.006 4.747 4.740 0.000 0.000 0.185 94 N C 1.280 176.899 175.510 0.182 0.000 1.099 94 N CA 0.072 53.169 53.050 0.078 0.000 0.878 94 N CB 0.441 39.015 38.487 0.146 0.000 0.993 94 N HN 0.121 nan 8.380 nan 0.000 0.481 95 I N 2.213 122.899 120.570 0.193 0.000 2.179 95 I HA -0.132 4.039 4.170 0.000 0.000 0.242 95 I C -0.770 175.426 176.117 0.132 0.000 1.088 95 I CA 1.496 62.932 61.300 0.227 0.000 1.357 95 I CB -2.166 35.881 38.000 0.077 0.000 1.051 95 I HN 0.062 nan 8.210 nan 0.000 0.409 96 P HA 0.009 nan 4.420 nan 0.000 0.257 96 P C 1.222 178.516 177.300 -0.011 0.000 1.241 96 P CA 0.904 64.010 63.100 0.010 0.000 0.816 96 P CB 0.380 32.066 31.700 -0.022 0.000 1.150 97 E N -0.449 119.734 120.200 -0.029 0.000 2.413 97 E HA 0.067 4.417 4.350 0.000 0.000 0.203 97 E C 1.963 178.492 176.600 -0.118 0.000 0.957 97 E CA 0.190 56.552 56.400 -0.063 0.000 0.950 97 E CB 0.296 29.957 29.700 -0.064 0.000 0.957 97 E HN -0.097 nan 8.360 nan 0.000 0.497 98 K N -0.933 119.357 120.400 -0.184 0.000 2.309 98 K HA 0.051 4.371 4.320 0.000 0.000 0.210 98 K C 1.305 177.711 176.600 -0.324 0.000 1.114 98 K CA 0.216 56.276 56.287 -0.379 0.000 0.912 98 K CB -0.069 31.994 32.500 -0.728 0.000 1.198 98 K HN 0.076 nan 8.250 nan 0.000 0.471 99 W N 1.343 122.656 121.300 0.022 0.000 2.441 99 W HA -0.005 4.655 4.660 0.000 0.000 0.302 99 W C 2.267 178.795 176.519 0.015 0.000 1.191 99 W CA 0.842 58.208 57.345 0.035 0.000 1.327 99 W CB -0.625 28.863 29.460 0.046 0.000 1.128 99 W HN 0.055 nan 8.180 nan 0.000 0.522 100 T N 1.060 115.748 114.554 0.223 0.000 2.622 100 T HA -0.185 4.165 4.350 0.000 0.000 0.266 100 T C -0.605 174.136 174.700 0.068 0.000 1.047 100 T CA 2.011 64.181 62.100 0.117 0.000 1.159 100 T CB -1.776 67.137 68.868 0.075 0.000 0.863 100 T HN -0.120 nan 8.240 nan 0.000 0.422 101 P HA -0.220 nan 4.420 nan 0.000 0.219 101 P C 1.491 178.797 177.300 0.010 0.000 1.161 101 P CA 1.877 64.979 63.100 0.003 0.000 0.909 101 P CB -0.119 31.560 31.700 -0.035 0.000 0.793 102 E N -1.314 118.905 120.200 0.030 0.000 2.170 102 E HA -0.064 4.286 4.350 0.000 0.000 0.191 102 E C 1.793 178.471 176.600 0.129 0.000 0.981 102 E CA 0.625 57.064 56.400 0.065 0.000 0.830 102 E CB -0.756 29.037 29.700 0.154 0.000 0.775 102 E HN -0.022 nan 8.360 nan 0.000 0.470 103 V N 0.813 120.775 119.914 0.080 0.000 3.235 103 V HA -0.019 4.101 4.120 0.000 0.000 0.259 103 V C 1.765 177.841 176.094 -0.030 0.000 1.133 103 V CA 0.933 63.204 62.300 -0.049 0.000 1.128 103 V CB -0.118 31.690 31.823 -0.026 0.000 0.757 103 V HN 0.183 nan 8.190 nan 0.000 0.469 104 K N -0.765 119.642 120.400 0.013 0.000 2.366 104 K HA -0.083 4.237 4.320 0.000 0.000 0.198 104 K C 1.740 178.327 176.600 -0.021 0.000 1.044 104 K CA 1.031 57.315 56.287 -0.004 0.000 0.973 104 K CB -0.071 32.431 32.500 0.003 0.000 0.767 104 K HN 0.682 nan 8.250 nan 0.000 0.475 105 H N -1.042 117.938 119.070 -0.151 0.000 2.344 105 H HA 0.049 4.606 4.556 0.000 0.000 0.307 105 H C 1.219 176.347 175.328 -0.334 0.000 1.057 105 H CA 1.301 57.177 56.048 -0.286 0.000 1.373 105 H CB 0.208 29.715 29.762 -0.425 0.000 1.421 105 H HN -0.010 nan 8.280 nan 0.000 0.532 106 F N -0.669 119.334 119.950 0.089 0.000 2.754 106 F HA 0.198 4.726 4.527 0.000 0.000 0.297 106 F C 0.528 176.283 175.800 -0.075 0.000 1.122 106 F CA 0.007 58.021 58.000 0.024 0.000 1.400 106 F CB 0.565 39.569 39.000 0.007 0.000 1.117 106 F HN 0.131 nan 8.300 nan 0.000 0.587 107 C N 2.036 121.358 119.300 0.037 0.000 3.335 107 C HA 0.403 4.863 4.460 0.000 0.000 0.217 107 C C -2.477 172.494 174.990 -0.030 0.000 1.330 107 C CA -1.767 57.241 59.018 -0.016 0.000 1.470 107 C CB -0.634 27.062 27.740 -0.074 0.000 1.806 107 C HN -0.058 nan 8.230 nan 0.000 0.468 108 P HA 0.282 nan 4.420 nan 0.000 0.285 108 P C -0.161 177.120 177.300 -0.033 0.000 1.259 108 P CA 0.305 63.377 63.100 -0.047 0.000 0.794 108 P CB 0.426 32.081 31.700 -0.075 0.000 0.940 109 N N -0.118 118.567 118.700 -0.026 0.000 2.696 109 N HA -0.105 4.636 4.740 0.000 0.000 0.256 109 N C -1.081 174.416 175.510 -0.022 0.000 1.031 109 N CA 0.713 53.753 53.050 -0.018 0.000 0.730 109 N CB -1.806 36.671 38.487 -0.017 0.000 0.894 109 N HN 0.175 nan 8.380 nan 0.000 0.544 110 V N 0.763 120.662 119.914 -0.025 0.000 2.447 110 V HA 0.382 4.502 4.120 0.000 0.000 0.292 110 V C -1.947 174.124 176.094 -0.039 0.000 1.021 110 V CA -1.416 60.861 62.300 -0.038 0.000 0.850 110 V CB 2.378 34.177 31.823 -0.041 0.000 1.005 110 V HN 0.035 nan 8.190 nan 0.000 0.426 111 P HA 0.288 nan 4.420 nan 0.000 0.267 111 P C -0.570 176.703 177.300 -0.045 0.000 1.209 111 P CA 0.188 63.253 63.100 -0.057 0.000 0.763 111 P CB 0.993 32.574 31.700 -0.200 0.000 0.816 112 I N 4.215 124.798 120.570 0.021 0.000 2.385 112 I HA 0.235 4.405 4.170 0.000 0.000 0.294 112 I C 0.486 176.645 176.117 0.069 0.000 0.988 112 I CA -0.726 60.589 61.300 0.025 0.000 1.265 112 I CB 1.097 39.120 38.000 0.038 0.000 1.388 112 I HN 0.128 nan 8.210 nan 0.000 0.480 113 I N 7.468 128.057 120.570 0.031 0.000 2.412 113 I HA 0.201 4.371 4.170 0.000 0.000 0.279 113 I C -0.149 176.009 176.117 0.067 0.000 1.063 113 I CA -0.702 60.635 61.300 0.063 0.000 1.193 113 I CB 0.475 38.467 38.000 -0.014 0.000 1.370 113 I HN 0.417 nan 8.210 nan 0.000 0.479 114 L N 6.989 128.297 121.223 0.141 0.000 2.559 114 L HA 0.126 4.467 4.340 0.000 0.000 0.274 114 L C -0.295 176.750 176.870 0.292 0.000 1.205 114 L CA 0.784 55.751 54.840 0.212 0.000 0.907 114 L CB 0.515 42.712 42.059 0.229 0.000 1.153 114 L HN 0.294 nan 8.230 nan 0.000 0.490 115 V N 4.773 124.801 119.914 0.189 0.000 2.604 115 V HA 0.594 4.714 4.120 0.000 0.000 0.305 115 V C 0.528 176.515 176.094 -0.179 0.000 1.043 115 V CA -0.314 62.001 62.300 0.026 0.000 0.888 115 V CB 1.646 33.385 31.823 -0.141 0.000 0.995 115 V HN 0.893 nan 8.190 nan 0.000 0.429 116 G N 3.261 111.901 108.800 -0.268 0.000 2.404 116 G HA2 0.303 4.263 3.960 0.000 0.000 0.316 116 G HA3 0.303 4.263 3.960 0.000 0.000 0.316 116 G C -0.308 174.293 174.900 -0.497 0.000 1.074 116 G CA -0.319 44.299 45.100 -0.804 0.000 0.989 116 G HN 0.550 nan 8.290 nan 0.000 0.430 117 N N 1.383 119.771 118.700 -0.520 0.000 2.458 117 N HA 0.190 4.930 4.740 0.000 0.000 0.271 117 N C 0.340 175.746 175.510 -0.174 0.000 1.210 117 N CA -0.330 52.565 53.050 -0.258 0.000 0.978 117 N CB 0.723 39.096 38.487 -0.190 0.000 1.206 117 N HN 0.509 nan 8.380 nan 0.000 0.536 118 K N 0.278 120.619 120.400 -0.099 0.000 3.156 118 K HA -0.254 4.066 4.320 0.000 0.000 0.266 118 K C 0.955 177.518 176.600 -0.061 0.000 0.966 118 K CA 0.503 56.752 56.287 -0.064 0.000 0.719 118 K CB -0.871 31.607 32.500 -0.038 0.000 1.333 118 K HN 0.641 nan 8.250 nan 0.000 0.468 119 K N 1.972 122.328 120.400 -0.074 0.000 2.127 119 K HA -0.257 4.064 4.320 0.000 0.000 0.208 119 K C 1.499 178.079 176.600 -0.033 0.000 1.047 119 K CA 2.409 58.665 56.287 -0.052 0.000 0.927 119 K CB -0.069 32.394 32.500 -0.063 0.000 0.716 119 K HN 0.525 nan 8.250 nan 0.000 0.450 120 D N 0.733 121.105 120.400 -0.047 0.000 2.219 120 D HA -0.188 4.452 4.640 0.000 0.000 0.205 120 D C 1.766 178.048 176.300 -0.028 0.000 0.970 120 D CA 0.857 54.831 54.000 -0.045 0.000 0.851 120 D CB -0.250 40.507 40.800 -0.071 0.000 0.943 120 D HN 0.372 nan 8.370 nan 0.000 0.488 121 L N 0.227 121.437 121.223 -0.022 0.000 2.612 121 L HA 0.177 4.517 4.340 0.000 0.000 0.230 121 L C 2.605 179.485 176.870 0.016 0.000 1.140 121 L CA -0.238 54.599 54.840 -0.006 0.000 0.896 121 L CB -0.325 41.730 42.059 -0.007 0.000 1.065 121 L HN -0.091 nan 8.230 nan 0.000 0.447 122 R N 0.971 121.482 120.500 0.018 0.000 2.127 122 R HA -0.138 4.202 4.340 0.000 0.000 0.238 122 R C 0.880 177.198 176.300 0.030 0.000 1.134 122 R CA 1.504 57.624 56.100 0.033 0.000 0.975 122 R CB 0.136 30.457 30.300 0.035 0.000 0.865 122 R HN 0.386 nan 8.270 nan 0.000 0.447 123 N N 0.439 119.151 118.700 0.020 0.000 2.235 123 N HA 0.004 4.744 4.740 0.000 0.000 0.231 123 N C -1.140 174.383 175.510 0.022 0.000 1.177 123 N CA -0.089 52.974 53.050 0.020 0.000 0.874 123 N CB 0.516 39.011 38.487 0.014 0.000 1.097 123 N HN 0.205 nan 8.380 nan 0.000 0.518 124 D N 1.175 121.589 120.400 0.023 0.000 2.371 124 D HA 0.023 4.663 4.640 0.000 0.000 0.256 124 D C 1.227 177.565 176.300 0.062 0.000 1.193 124 D CA 0.211 54.230 54.000 0.032 0.000 0.881 124 D CB 1.020 41.829 40.800 0.015 0.000 1.143 124 D HN -0.032 nan 8.370 nan 0.000 0.473 125 E N 2.169 122.408 120.200 0.066 0.000 2.051 125 E HA -0.256 4.094 4.350 0.000 0.000 0.192 125 E C 1.579 178.245 176.600 0.110 0.000 0.991 125 E CA 0.865 57.307 56.400 0.070 0.000 0.799 125 E CB -0.205 29.527 29.700 0.053 0.000 0.748 125 E HN 0.671 nan 8.360 nan 0.000 0.449 126 H N 1.087 120.164 119.070 0.013 0.000 2.353 126 H HA -0.097 4.459 4.556 0.001 0.000 0.298 126 H C 1.766 177.105 175.328 0.018 0.000 1.103 126 H CA 2.033 58.090 56.048 0.015 0.000 1.293 126 H CB -0.219 29.553 29.762 0.016 0.000 1.372 126 H HN 0.034 nan 8.280 nan 0.000 0.501 127 T N 0.957 115.705 114.554 0.324 0.000 2.614 127 T HA -0.168 4.183 4.350 0.000 0.000 0.263 127 T C 2.142 176.924 174.700 0.136 0.000 1.055 127 T CA 1.759 63.988 62.100 0.216 0.000 1.162 127 T CB -0.298 68.629 68.868 0.097 0.000 0.863 127 T HN 0.332 nan 8.240 nan 0.000 0.414 128 R N 0.949 121.504 120.500 0.092 0.000 2.159 128 R HA -0.225 4.115 4.340 0.000 0.000 0.252 128 R C 2.451 178.778 176.300 0.044 0.000 1.144 128 R CA 1.803 57.938 56.100 0.059 0.000 0.961 128 R CB -0.155 30.172 30.300 0.047 0.000 0.877 128 R HN 0.331 nan 8.270 nan 0.000 0.444 129 R N 0.096 120.616 120.500 0.034 0.000 2.147 129 R HA -0.139 4.202 4.340 0.000 0.000 0.225 129 R C 2.323 178.620 176.300 -0.006 0.000 1.120 129 R CA 1.861 57.958 56.100 -0.005 0.000 0.891 129 R CB -0.501 29.766 30.300 -0.056 0.000 0.822 129 R HN 0.245 nan 8.270 nan 0.000 0.433 130 E N 0.807 120.997 120.200 -0.016 0.000 2.187 130 E HA -0.227 4.123 4.350 0.000 0.000 0.199 130 E C 2.074 178.688 176.600 0.023 0.000 1.004 130 E CA 1.206 57.603 56.400 -0.006 0.000 0.813 130 E CB -0.217 29.495 29.700 0.022 0.000 0.736 130 E HN 0.378 nan 8.360 nan 0.000 0.468 131 L N 0.067 121.313 121.223 0.039 0.000 2.027 131 L HA -0.104 4.237 4.340 0.000 0.000 0.206 131 L C 2.451 179.336 176.870 0.024 0.000 1.074 131 L CA 1.060 55.922 54.840 0.037 0.000 0.745 131 L CB -0.500 41.588 42.059 0.047 0.000 0.898 131 L HN 0.037 nan 8.230 nan 0.000 0.433 132 A N 0.026 122.857 122.820 0.019 0.000 2.186 132 A HA -0.182 4.138 4.320 0.000 0.000 0.219 132 A C 1.947 179.535 177.584 0.006 0.000 1.159 132 A CA 1.316 53.360 52.037 0.011 0.000 0.680 132 A CB -0.422 18.583 19.000 0.009 0.000 0.787 132 A HN 0.409 nan 8.150 nan 0.000 0.467 133 K N -1.084 119.318 120.400 0.004 0.000 2.458 133 K HA 0.206 4.527 4.320 0.000 0.000 0.194 133 K C 0.221 176.825 176.600 0.006 0.000 1.024 133 K CA 0.079 56.366 56.287 0.001 0.000 1.108 133 K CB 0.253 32.749 32.500 -0.007 0.000 0.846 133 K HN 0.318 nan 8.250 nan 0.000 0.518 134 M N 0.718 120.324 119.600 0.011 0.000 2.502 134 M HA 0.134 4.614 4.480 0.000 0.000 0.351 134 M C -0.515 175.791 176.300 0.010 0.000 1.118 134 M CA 0.114 55.421 55.300 0.012 0.000 0.952 134 M CB 0.456 33.067 32.600 0.018 0.000 1.424 134 M HN -0.026 nan 8.290 nan 0.000 0.529 135 K N 0.385 120.790 120.400 0.008 0.000 3.071 135 K HA -0.205 4.115 4.320 0.000 0.000 0.265 135 K C -0.221 176.384 176.600 0.009 0.000 1.060 135 K CA 0.745 57.036 56.287 0.007 0.000 0.767 135 K CB -1.975 30.528 32.500 0.004 0.000 1.241 135 K HN 0.558 nan 8.250 nan 0.000 0.486 136 Q N -0.115 119.693 119.800 0.014 0.000 2.496 136 Q HA 0.537 4.877 4.340 0.000 0.000 0.286 136 Q C -0.384 175.630 176.000 0.024 0.000 1.103 136 Q CA -0.927 54.887 55.803 0.018 0.000 0.813 136 Q CB 2.282 31.034 28.738 0.023 0.000 1.444 136 Q HN 0.354 nan 8.270 nan 0.000 0.443 137 E N -0.890 119.327 120.200 0.028 0.000 2.412 137 E HA 0.524 4.875 4.350 0.000 0.000 0.279 137 E C -2.857 173.770 176.600 0.044 0.000 0.984 137 E CA -2.156 54.264 56.400 0.034 0.000 0.788 137 E CB 1.416 31.132 29.700 0.027 0.000 1.277 137 E HN 0.152 nan 8.360 nan 0.000 0.455 138 P HA 0.009 nan 4.420 nan 0.000 0.268 138 P C -0.399 176.947 177.300 0.076 0.000 1.208 138 P CA -0.434 62.709 63.100 0.072 0.000 0.777 138 P CB 0.440 32.182 31.700 0.070 0.000 0.875 139 V N 2.596 122.576 119.914 0.110 0.000 2.740 139 V HA 0.009 4.129 4.120 0.000 0.000 0.303 139 V C 0.968 177.133 176.094 0.117 0.000 1.054 139 V CA 0.408 62.776 62.300 0.112 0.000 1.106 139 V CB -0.124 31.820 31.823 0.203 0.000 0.957 139 V HN 0.460 nan 8.190 nan 0.000 0.486 140 K N 6.185 126.634 120.400 0.083 0.000 2.090 140 K HA 0.357 4.677 4.320 0.000 0.000 0.249 140 K C -1.528 175.147 176.600 0.124 0.000 0.995 140 K CA -1.651 54.688 56.287 0.087 0.000 0.914 140 K CB 1.103 33.634 32.500 0.052 0.000 1.057 140 K HN 0.383 nan 8.250 nan 0.000 0.462 141 P HA -0.109 nan 4.420 nan 0.000 0.229 141 P C -0.078 177.333 177.300 0.186 0.000 1.160 141 P CA 1.230 64.476 63.100 0.242 0.000 0.777 141 P CB 0.316 32.124 31.700 0.179 0.000 0.814 142 E N 0.475 120.726 120.200 0.086 0.000 2.086 142 E HA -0.120 4.230 4.350 0.000 0.000 0.190 142 E C 2.055 178.641 176.600 -0.023 0.000 0.975 142 E CA 0.519 56.942 56.400 0.038 0.000 0.813 142 E CB -0.347 29.369 29.700 0.026 0.000 0.768 142 E HN 0.252 nan 8.360 nan 0.000 0.457 143 E N 0.866 121.043 120.200 -0.039 0.000 2.033 143 E HA -0.195 4.155 4.350 0.000 0.000 0.199 143 E C 2.180 178.645 176.600 -0.225 0.000 1.011 143 E CA 1.635 57.971 56.400 -0.106 0.000 0.815 143 E CB -0.348 29.298 29.700 -0.090 0.000 0.755 143 E HN 0.311 nan 8.360 nan 0.000 0.451 144 G N 0.188 108.798 108.800 -0.317 0.000 2.440 144 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 144 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 144 G C 1.539 175.932 174.900 -0.845 0.000 1.154 144 G CA 0.617 45.239 45.100 -0.796 0.000 0.767 144 G HN 0.116 nan 8.290 nan 0.000 0.552 145 R N 0.150 120.401 120.500 -0.415 0.000 2.241 145 R HA -0.048 4.292 4.340 0.000 0.000 0.224 145 R C 1.644 177.889 176.300 -0.093 0.000 1.101 145 R CA 1.211 57.264 56.100 -0.078 0.000 0.995 145 R CB -0.018 30.355 30.300 0.121 0.000 0.870 145 R HN 0.360 nan 8.270 nan 0.000 0.463 146 D N 0.119 120.439 120.400 -0.134 0.000 2.232 146 D HA -0.120 4.520 4.640 0.000 0.000 0.220 146 D C 1.645 177.869 176.300 -0.127 0.000 0.982 146 D CA 0.654 54.593 54.000 -0.102 0.000 0.892 146 D CB -0.362 40.385 40.800 -0.089 0.000 1.040 146 D HN -0.029 nan 8.370 nan 0.000 0.463 147 M N 1.685 121.175 119.600 -0.183 0.000 2.192 147 M HA -0.196 4.285 4.480 0.000 0.000 0.256 147 M C 1.756 177.975 176.300 -0.134 0.000 1.076 147 M CA 1.440 56.633 55.300 -0.179 0.000 1.075 147 M CB -0.472 31.965 32.600 -0.273 0.000 1.368 147 M HN 0.023 nan 8.290 nan 0.000 0.406 148 A N -0.699 122.031 122.820 -0.149 0.000 1.968 148 A HA -0.111 4.209 4.320 0.000 0.000 0.217 148 A C 1.872 179.445 177.584 -0.018 0.000 1.169 148 A CA 1.794 53.799 52.037 -0.054 0.000 0.638 148 A CB -0.793 18.200 19.000 -0.011 0.000 0.812 148 A HN 0.623 nan 8.150 nan 0.000 0.446 149 N N -0.058 118.621 118.700 -0.035 0.000 2.051 149 N HA -0.161 4.579 4.740 0.000 0.000 0.192 149 N C 1.809 177.306 175.510 -0.022 0.000 1.049 149 N CA 1.632 54.669 53.050 -0.023 0.000 0.845 149 N CB -0.528 37.942 38.487 -0.029 0.000 1.031 149 N HN 0.594 nan 8.380 nan 0.000 0.425 150 R N 1.045 121.523 120.500 -0.036 0.000 2.119 150 R HA -0.168 4.172 4.340 0.000 0.000 0.246 150 R C 2.019 178.307 176.300 -0.021 0.000 1.146 150 R CA 1.911 57.991 56.100 -0.033 0.000 0.962 150 R CB -0.486 29.786 30.300 -0.047 0.000 0.863 150 R HN 0.489 nan 8.270 nan 0.000 0.442 151 I N -3.532 117.028 120.570 -0.017 0.000 2.761 151 I HA 0.288 4.458 4.170 0.000 0.000 0.261 151 I C 1.110 177.235 176.117 0.014 0.000 1.198 151 I CA 1.037 62.338 61.300 0.002 0.000 1.482 151 I CB 0.397 38.405 38.000 0.013 0.000 1.100 151 I HN 0.337 nan 8.210 nan 0.000 0.445 152 G N 0.964 109.773 108.800 0.015 0.000 2.141 152 G HA2 -0.024 3.936 3.960 0.000 0.000 0.164 152 G HA3 -0.024 3.936 3.960 0.000 0.000 0.164 152 G C 0.318 175.247 174.900 0.050 0.000 1.009 152 G CA -0.188 44.927 45.100 0.024 0.000 0.677 152 G HN 0.858 nan 8.290 nan 0.000 0.508 153 A N -0.614 122.241 122.820 0.059 0.000 2.310 153 A HA 0.736 5.056 4.320 0.000 0.000 0.260 153 A C 0.906 178.576 177.584 0.143 0.000 1.112 153 A CA 0.768 52.867 52.037 0.104 0.000 0.804 153 A CB 0.408 19.471 19.000 0.105 0.000 1.081 153 A HN 1.173 nan 8.150 nan 0.000 0.499 154 F N -0.477 119.483 119.950 0.017 0.000 2.446 154 F HA 0.443 4.971 4.527 0.000 0.000 0.292 154 F C 0.950 176.765 175.800 0.024 0.000 1.096 154 F CA 1.038 59.046 58.000 0.013 0.000 1.438 154 F CB 0.194 39.195 39.000 0.002 0.000 1.107 154 F HN 0.741 nan 8.300 nan 0.000 0.546 155 G N -1.131 107.780 108.800 0.185 0.000 2.601 155 G HA2 0.341 4.301 3.960 0.000 0.000 0.291 155 G HA3 0.341 4.301 3.960 0.000 0.000 0.291 155 G C -2.564 172.453 174.900 0.195 0.000 1.456 155 G CA -0.573 44.588 45.100 0.101 0.000 0.804 155 G HN -0.002 nan 8.290 nan 0.000 0.499 156 Y N 0.802 121.118 120.300 0.026 0.000 2.387 156 Y HA 0.867 5.417 4.550 0.000 0.000 0.336 156 Y C -0.464 175.450 175.900 0.023 0.000 1.067 156 Y CA -1.981 56.144 58.100 0.042 0.000 1.114 156 Y CB 2.273 40.765 38.460 0.053 0.000 1.208 156 Y HN 0.652 nan 8.280 nan 0.000 0.458 157 M N 4.423 123.740 119.600 -0.471 0.000 2.322 157 M HA 0.393 4.873 4.480 0.000 0.000 0.285 157 M C -1.931 174.022 176.300 -0.579 0.000 1.119 157 M CA -0.241 54.769 55.300 -0.482 0.000 0.953 157 M CB 2.020 34.495 32.600 -0.208 0.000 1.701 157 M HN 0.738 nan 8.290 nan 0.000 0.479 158 E N 2.358 122.254 120.200 -0.506 0.000 2.222 158 E HA 0.835 5.185 4.350 0.000 0.000 0.267 158 E C -1.348 175.134 176.600 -0.196 0.000 0.963 158 E CA -0.720 55.479 56.400 -0.335 0.000 0.837 158 E CB 1.841 31.383 29.700 -0.262 0.000 1.183 158 E HN 0.879 nan 8.360 nan 0.000 0.403 159 C N -0.337 118.871 119.300 -0.152 0.000 3.146 159 C HA 0.532 4.992 4.460 0.000 0.000 0.405 159 C C -0.540 174.404 174.990 -0.076 0.000 1.012 159 C CA -1.057 57.907 59.018 -0.091 0.000 1.217 159 C CB 0.664 28.369 27.740 -0.058 0.000 1.599 159 C HN 0.605 nan 8.230 nan 0.000 0.567 160 S N 2.012 117.676 115.700 -0.060 0.000 2.422 160 S HA 0.619 5.090 4.470 0.000 0.000 0.298 160 S C 1.068 175.633 174.600 -0.058 0.000 1.118 160 S CA 0.307 58.465 58.200 -0.069 0.000 1.083 160 S CB 1.091 64.241 63.200 -0.083 0.000 0.971 160 S HN 1.920 nan 8.310 nan 0.000 0.478 161 A N 6.134 128.932 122.820 -0.036 0.000 1.968 161 A HA 0.042 4.362 4.320 0.000 0.000 0.217 161 A C 2.082 179.603 177.584 -0.105 0.000 1.169 161 A CA 0.922 52.984 52.037 0.041 0.000 0.638 161 A CB -0.336 18.757 19.000 0.154 0.000 0.812 161 A HN 0.874 nan 8.150 nan 0.000 0.446 162 K N -0.231 119.918 120.400 -0.417 0.000 1.969 162 K HA -0.146 4.174 4.320 0.000 0.000 0.216 162 K C 2.037 178.337 176.600 -0.501 0.000 1.048 162 K CA 1.994 57.709 56.287 -0.954 0.000 0.948 162 K CB -0.786 31.305 32.500 -0.681 0.000 0.726 162 K HN 0.639 nan 8.250 nan 0.000 0.442 163 T N -0.654 113.737 114.554 -0.271 0.000 3.155 163 T HA -0.022 4.328 4.350 0.000 0.000 0.264 163 T C 0.749 175.394 174.700 -0.092 0.000 1.160 163 T CA 0.738 62.745 62.100 -0.154 0.000 1.075 163 T CB -0.264 68.541 68.868 -0.104 0.000 0.921 163 T HN 0.307 nan 8.240 nan 0.000 0.533 164 K N 0.214 120.565 120.400 -0.082 0.000 3.130 164 K HA -0.202 4.119 4.320 0.000 0.000 0.282 164 K C -0.728 175.879 176.600 0.013 0.000 1.145 164 K CA 0.962 57.249 56.287 -0.001 0.000 0.831 164 K CB -1.452 31.055 32.500 0.011 0.000 1.226 164 K HN 0.642 nan 8.250 nan 0.000 0.478 165 D N -0.630 119.765 120.400 -0.009 0.000 2.280 165 D HA 0.472 5.112 4.640 0.000 0.000 0.236 165 D C 1.086 177.386 176.300 0.001 0.000 1.082 165 D CA 0.942 54.937 54.000 -0.008 0.000 0.834 165 D CB 0.992 41.774 40.800 -0.030 0.000 1.100 165 D HN 0.316 nan 8.370 nan 0.000 0.486 166 G N 2.323 111.132 108.800 0.016 0.000 2.199 166 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 166 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 166 G C 1.199 176.136 174.900 0.061 0.000 0.982 166 G CA 0.339 45.446 45.100 0.012 0.000 0.632 166 G HN 0.536 nan 8.290 nan 0.000 0.529 167 V N 0.460 120.442 119.914 0.115 0.000 2.427 167 V HA -0.103 4.017 4.120 0.000 0.000 0.248 167 V C 2.793 179.109 176.094 0.370 0.000 1.051 167 V CA 2.589 65.029 62.300 0.234 0.000 1.048 167 V CB -0.412 31.567 31.823 0.261 0.000 0.666 167 V HN 0.414 nan 8.190 nan 0.000 0.456 168 R N 0.933 121.601 120.500 0.281 0.000 2.070 168 R HA -0.151 4.190 4.340 0.000 0.000 0.233 168 R C 2.191 178.649 176.300 0.263 0.000 1.137 168 R CA 1.752 58.044 56.100 0.320 0.000 0.945 168 R CB -0.645 29.765 30.300 0.183 0.000 0.845 168 R HN 0.578 nan 8.270 nan 0.000 0.430 169 E N -0.618 119.670 120.200 0.146 0.000 2.118 169 E HA -0.156 4.195 4.350 0.000 0.000 0.195 169 E C 1.946 178.576 176.600 0.051 0.000 0.992 169 E CA 1.467 57.918 56.400 0.085 0.000 0.804 169 E CB -0.302 29.420 29.700 0.036 0.000 0.741 169 E HN 0.081 nan 8.360 nan 0.000 0.458 170 V N 0.245 120.166 119.914 0.012 0.000 2.255 170 V HA -0.252 3.868 4.120 0.000 0.000 0.247 170 V C 1.764 177.726 176.094 -0.221 0.000 1.051 170 V CA 1.844 64.057 62.300 -0.146 0.000 1.018 170 V CB -0.508 31.147 31.823 -0.280 0.000 0.641 170 V HN 0.240 nan 8.190 nan 0.000 0.445 171 F N 0.034 119.926 119.950 -0.096 0.000 2.699 171 F HA -0.014 4.514 4.527 0.000 0.000 0.298 171 F C 2.294 178.071 175.800 -0.039 0.000 1.154 171 F CA 0.836 58.725 58.000 -0.185 0.000 1.457 171 F CB -0.300 38.384 39.000 -0.527 0.000 1.106 171 F HN 0.238 nan 8.300 nan 0.000 0.585 172 E N 0.053 120.353 120.200 0.167 0.000 2.033 172 E HA -0.203 4.148 4.350 0.000 0.000 0.189 172 E C 2.206 178.854 176.600 0.080 0.000 0.979 172 E CA 1.226 57.704 56.400 0.130 0.000 0.802 172 E CB -0.241 29.531 29.700 0.121 0.000 0.763 172 E HN 0.454 nan 8.360 nan 0.000 0.449 173 M N 1.228 120.867 119.600 0.066 0.000 2.065 173 M HA -0.165 4.315 4.480 0.000 0.000 0.259 173 M C 2.320 178.623 176.300 0.005 0.000 1.069 173 M CA 2.208 57.567 55.300 0.098 0.000 1.110 173 M CB -0.179 32.489 32.600 0.114 0.000 1.328 173 M HN 0.047 nan 8.290 nan 0.000 0.405 174 A N -0.037 122.742 122.820 -0.068 0.000 1.917 174 A HA -0.184 4.137 4.320 0.000 0.000 0.219 174 A C 2.171 179.688 177.584 -0.113 0.000 1.182 174 A CA 2.528 54.481 52.037 -0.139 0.000 0.633 174 A CB -1.536 17.348 19.000 -0.194 0.000 0.819 174 A HN 0.696 nan 8.150 nan 0.000 0.448 175 T N -0.540 113.996 114.554 -0.029 0.000 2.737 175 T HA -0.112 4.239 4.350 0.000 0.000 0.265 175 T C 2.040 176.720 174.700 -0.034 0.000 1.038 175 T CA 1.344 63.443 62.100 -0.002 0.000 1.144 175 T CB -0.236 68.670 68.868 0.063 0.000 0.866 175 T HN 0.502 nan 8.240 nan 0.000 0.434 176 R N 0.900 121.390 120.500 -0.018 0.000 2.096 176 R HA 0.025 4.365 4.340 0.000 0.000 0.235 176 R C 2.735 178.952 176.300 -0.138 0.000 1.127 176 R CA 1.276 57.372 56.100 -0.007 0.000 0.968 176 R CB -0.399 29.961 30.300 0.100 0.000 0.861 176 R HN 0.379 nan 8.270 nan 0.000 0.440 177 A N 1.048 123.640 122.820 -0.380 0.000 1.898 177 A HA 0.021 4.341 4.320 0.000 0.000 0.214 177 A C 2.362 179.686 177.584 -0.433 0.000 1.183 177 A CA 1.229 52.752 52.037 -0.856 0.000 0.622 177 A CB -0.471 17.762 19.000 -1.277 0.000 0.824 177 A HN 0.347 nan 8.150 nan 0.000 0.444 178 A N 0.130 122.795 122.820 -0.258 0.000 1.917 178 A HA -0.126 4.194 4.320 0.000 0.000 0.219 178 A C 2.130 179.651 177.584 -0.104 0.000 1.182 178 A CA 1.647 53.596 52.037 -0.146 0.000 0.633 178 A CB -0.699 18.252 19.000 -0.083 0.000 0.819 178 A HN 0.481 nan 8.150 nan 0.000 0.448 179 L N -0.462 120.710 121.223 -0.085 0.000 2.141 179 L HA -0.109 4.232 4.340 0.000 0.000 0.209 179 L C 0.560 177.407 176.870 -0.038 0.000 1.094 179 L CA 0.209 55.024 54.840 -0.042 0.000 0.763 179 L CB -0.584 41.464 42.059 -0.018 0.000 0.908 179 L HN 0.394 nan 8.230 nan 0.000 0.437 180 Q N 0.866 120.629 119.800 -0.061 0.000 2.263 180 Q HA 0.331 4.671 4.340 0.000 0.000 0.289 180 Q C -0.037 175.947 176.000 -0.027 0.000 1.061 180 Q CA 0.441 56.227 55.803 -0.027 0.000 0.927 180 Q CB 0.947 29.675 28.738 -0.016 0.000 1.154 180 Q HN 0.286 nan 8.270 nan 0.000 0.378 181 A N 0.000 122.816 122.820 -0.006 0.000 2.254 181 A HA 0.000 4.320 4.320 0.000 0.000 0.244 181 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 181 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486