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 3df4_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.115 58.200 -0.142 0.000 1.107 1 S CB 0.000 62.888 63.200 -0.520 0.000 0.593 2 R N -0.686 119.794 120.500 -0.034 0.000 3.176 2 R HA -0.298 4.042 4.340 -0.000 0.000 0.242 2 R C 1.597 177.933 176.300 0.061 0.000 0.813 2 R CA 2.818 58.924 56.100 0.010 0.000 1.271 2 R CB -2.316 27.967 30.300 -0.028 0.000 0.686 2 R HN 1.208 nan 8.270 nan 0.000 0.571 3 V N -1.650 118.286 119.914 0.036 0.000 3.241 3 V HA 0.066 4.186 4.120 -0.000 0.000 0.269 3 V C 1.948 178.070 176.094 0.047 0.000 1.151 3 V CA 2.105 64.421 62.300 0.028 0.000 1.158 3 V CB -0.512 31.308 31.823 -0.004 0.000 0.764 3 V HN 0.598 nan 8.190 nan 0.000 0.508 4 A N 1.871 124.768 122.820 0.129 0.000 1.929 4 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 4 A C 1.976 179.685 177.584 0.209 0.000 1.176 4 A CA 1.393 53.546 52.037 0.194 0.000 0.628 4 A CB -0.292 18.971 19.000 0.439 0.000 0.816 4 A HN 0.673 nan 8.150 nan 0.000 0.444 5 K N 0.381 120.921 120.400 0.234 0.000 2.684 5 K HA 0.523 4.843 4.320 -0.000 0.000 0.215 5 K C 0.361 177.041 176.600 0.132 0.000 1.073 5 K CA 0.392 56.792 56.287 0.189 0.000 1.197 5 K CB -0.782 31.850 32.500 0.220 0.000 0.955 5 K HN 0.257 nan 8.250 nan 0.000 0.473 6 A N 2.457 125.344 122.820 0.111 0.000 2.409 6 A HA 0.237 4.557 4.320 -0.000 0.000 0.246 6 A C -1.241 176.398 177.584 0.092 0.000 1.099 6 A CA -0.825 51.258 52.037 0.077 0.000 0.789 6 A CB -0.072 18.950 19.000 0.037 0.000 1.053 6 A HN 0.099 nan 8.150 nan 0.000 0.503 7 P HA -0.038 nan 4.420 nan 0.000 0.215 7 P C 1.009 178.360 177.300 0.086 0.000 1.153 7 P CA 2.023 65.163 63.100 0.066 0.000 0.853 7 P CB -0.033 31.694 31.700 0.046 0.000 0.788 8 V N -4.923 115.051 119.914 0.100 0.000 0.542 8 V HA -0.321 3.799 4.120 -0.000 0.000 0.092 8 V C 0.769 176.916 176.094 0.087 0.000 2.107 8 V CA 1.247 63.632 62.300 0.142 0.000 3.514 8 V CB -2.248 29.700 31.823 0.208 0.000 0.805 8 V HN -0.007 nan 8.190 nan 0.000 0.840 9 V N -1.588 118.364 119.914 0.063 0.000 3.648 9 V HA -0.129 3.991 4.120 -0.000 0.000 0.521 9 V C -0.309 175.809 176.094 0.040 0.000 0.682 9 V CA 0.829 63.156 62.300 0.044 0.000 2.077 9 V CB -0.506 31.337 31.823 0.033 0.000 2.491 9 V HN 1.416 nan 8.190 nan 0.000 0.514 10 V N 5.553 125.489 119.914 0.037 0.000 2.763 10 V HA 0.304 4.424 4.120 -0.000 0.000 0.257 10 V C -1.690 174.425 176.094 0.034 0.000 0.906 10 V CA -0.708 61.615 62.300 0.039 0.000 0.894 10 V CB 1.416 33.277 31.823 0.063 0.000 1.052 10 V HN 0.939 nan 8.190 nan 0.000 0.491 11 P HA 0.226 nan 4.420 nan 0.000 0.286 11 P C -0.197 177.112 177.300 0.014 0.000 1.278 11 P CA -0.032 63.076 63.100 0.013 0.000 0.785 11 P CB 0.549 32.251 31.700 0.003 0.000 1.269 12 A N -0.563 122.261 122.820 0.007 0.000 2.274 12 A HA 0.546 4.866 4.320 -0.000 0.000 0.309 12 A C 0.990 178.575 177.584 0.003 0.000 1.226 12 A CA 0.293 52.333 52.037 0.006 0.000 0.853 12 A CB -0.464 18.537 19.000 0.002 0.000 1.146 12 A HN 0.787 nan 8.150 nan 0.000 0.518 13 G N 0.860 109.664 108.800 0.006 0.000 2.194 13 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.236 13 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.236 13 G C 0.388 175.292 174.900 0.007 0.000 0.987 13 G CA 0.228 45.331 45.100 0.004 0.000 0.635 13 G HN 2.167 nan 8.290 nan 0.000 0.520 14 V N -0.319 119.602 119.914 0.012 0.000 2.455 14 V HA 0.631 4.751 4.120 -0.000 0.000 0.273 14 V C 1.341 177.450 176.094 0.026 0.000 1.045 14 V CA 0.401 62.711 62.300 0.017 0.000 0.976 14 V CB 1.390 33.224 31.823 0.019 0.000 0.993 14 V HN 0.240 nan 8.190 nan 0.000 0.475 15 D N 4.510 124.924 120.400 0.023 0.000 2.205 15 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 15 D C 0.681 177.007 176.300 0.044 0.000 1.002 15 D CA 2.484 56.501 54.000 0.028 0.000 0.848 15 D CB -0.096 40.718 40.800 0.023 0.000 0.975 15 D HN 1.065 nan 8.370 nan 0.000 0.449 16 V N -0.310 119.629 119.914 0.042 0.000 5.534 16 V HA -0.249 3.871 4.120 -0.000 0.000 0.325 16 V C 0.102 176.237 176.094 0.068 0.000 0.622 16 V CA 0.924 63.255 62.300 0.050 0.000 1.198 16 V CB -1.770 30.119 31.823 0.109 0.000 1.407 16 V HN 0.493 nan 8.190 nan 0.000 0.477 17 K N 2.424 122.845 120.400 0.034 0.000 2.118 17 K HA 0.894 5.214 4.320 -0.000 0.000 0.254 17 K C -0.693 175.916 176.600 0.016 0.000 0.961 17 K CA -1.020 55.286 56.287 0.033 0.000 0.876 17 K CB 1.979 34.493 32.500 0.023 0.000 1.077 17 K HN 0.502 nan 8.250 nan 0.000 0.440 18 I N 2.198 122.781 120.570 0.021 0.000 2.680 18 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 18 I C -2.139 173.980 176.117 0.004 0.000 1.244 18 I CA -0.257 61.045 61.300 0.003 0.000 1.042 18 I CB 2.051 40.057 38.000 0.010 0.000 1.277 18 I HN 0.731 nan 8.210 nan 0.000 0.423 19 N N 5.733 124.430 118.700 -0.004 0.000 2.752 19 N HA 0.609 5.349 4.740 -0.000 0.000 0.260 19 N C 0.421 175.926 175.510 -0.008 0.000 1.562 19 N CA 0.194 53.242 53.050 -0.003 0.000 0.788 19 N CB 1.513 40.001 38.487 0.001 0.000 1.192 19 N HN 1.026 nan 8.380 nan 0.000 0.503 20 G N 0.764 109.555 108.800 -0.014 0.000 5.229 20 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.250 20 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.250 20 G C 0.633 175.515 174.900 -0.031 0.000 1.380 20 G CA 0.282 45.370 45.100 -0.019 0.000 0.933 20 G HN 0.406 nan 8.290 nan 0.000 0.731 21 Q N -0.047 119.739 119.800 -0.023 0.000 2.113 21 Q HA 0.412 4.752 4.340 -0.000 0.000 0.225 21 Q C 0.289 176.281 176.000 -0.013 0.000 0.786 21 Q CA 0.455 56.241 55.803 -0.027 0.000 0.989 21 Q CB 1.871 30.594 28.738 -0.024 0.000 1.174 21 Q HN 0.551 nan 8.270 nan 0.000 0.470 22 V N 1.498 121.406 119.914 -0.009 0.000 2.532 22 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 22 V C -0.101 175.993 176.094 -0.001 0.000 1.041 22 V CA -0.571 61.730 62.300 0.001 0.000 0.926 22 V CB 1.607 33.432 31.823 0.004 0.000 0.992 22 V HN 0.004 nan 8.190 nan 0.000 0.457 23 I N 2.430 123.006 120.570 0.009 0.000 2.656 23 I HA 0.618 4.788 4.170 -0.000 0.000 0.292 23 I C -0.252 175.876 176.117 0.019 0.000 1.144 23 I CA -0.037 61.268 61.300 0.009 0.000 1.038 23 I CB 2.682 40.690 38.000 0.014 0.000 1.244 23 I HN 0.696 nan 8.210 nan 0.000 0.420 24 T N 5.134 119.699 114.554 0.018 0.000 2.886 24 T HA 0.810 5.160 4.350 -0.000 0.000 0.292 24 T C -0.690 174.025 174.700 0.024 0.000 1.012 24 T CA -0.392 61.721 62.100 0.022 0.000 0.982 24 T CB 1.622 70.502 68.868 0.019 0.000 1.018 24 T HN 0.176 nan 8.240 nan 0.000 0.451 25 I N 2.370 122.957 120.570 0.028 0.000 2.468 25 I HA 0.499 4.669 4.170 -0.000 0.000 0.285 25 I C -0.107 176.025 176.117 0.025 0.000 1.039 25 I CA -0.545 60.772 61.300 0.028 0.000 1.074 25 I CB 1.849 39.869 38.000 0.034 0.000 1.228 25 I HN 0.463 nan 8.210 nan 0.000 0.436 26 K N 3.973 124.385 120.400 0.020 0.000 2.306 26 K HA 0.954 5.274 4.320 -0.000 0.000 0.236 26 K C -0.271 176.335 176.600 0.010 0.000 1.013 26 K CA -0.522 55.774 56.287 0.015 0.000 0.857 26 K CB 2.439 34.948 32.500 0.014 0.000 1.214 26 K HN 0.797 nan 8.250 nan 0.000 0.449 27 G N 1.004 109.807 108.800 0.005 0.000 2.368 27 G HA2 0.028 3.988 3.960 -0.000 0.000 0.269 27 G HA3 0.028 3.988 3.960 -0.000 0.000 0.269 27 G C -1.684 173.212 174.900 -0.007 0.000 1.291 27 G CA -0.763 44.336 45.100 -0.001 0.000 0.903 27 G HN 0.678 nan 8.290 nan 0.000 0.483 28 K N 0.174 120.565 120.400 -0.014 0.000 2.355 28 K HA 0.408 4.728 4.320 -0.000 0.000 0.270 28 K C 0.863 177.448 176.600 -0.024 0.000 1.003 28 K CA 0.825 57.101 56.287 -0.018 0.000 0.957 28 K CB 1.205 33.692 32.500 -0.023 0.000 0.939 28 K HN 1.015 nan 8.250 nan 0.000 0.482 29 N N 0.555 119.243 118.700 -0.020 0.000 3.078 29 N HA -0.227 4.513 4.740 -0.000 0.000 0.221 29 N C -0.088 175.418 175.510 -0.007 0.000 0.163 29 N CA 2.257 55.295 53.050 -0.020 0.000 3.866 29 N CB -1.542 36.919 38.487 -0.044 0.000 1.005 29 N HN 0.908 nan 8.380 nan 0.000 0.246 30 G N 0.033 108.827 108.800 -0.010 0.000 2.322 30 G HA2 0.531 4.491 3.960 -0.000 0.000 0.309 30 G HA3 0.531 4.491 3.960 -0.000 0.000 0.309 30 G C -1.199 173.708 174.900 0.012 0.000 1.121 30 G CA -0.123 44.985 45.100 0.012 0.000 0.886 30 G HN 0.336 nan 8.290 nan 0.000 0.447 31 E N 1.791 122.002 120.200 0.018 0.000 2.141 31 E HA 0.513 4.863 4.350 -0.000 0.000 0.259 31 E C 0.136 176.748 176.600 0.020 0.000 0.883 31 E CA -0.422 55.988 56.400 0.015 0.000 0.744 31 E CB 1.262 30.969 29.700 0.011 0.000 1.150 31 E HN 0.552 nan 8.360 nan 0.000 0.420 32 L N 1.595 122.830 121.223 0.021 0.000 0.609 32 L HA -0.204 4.136 4.340 -0.000 0.000 0.356 32 L C -0.465 176.422 176.870 0.028 0.000 1.005 32 L CA 0.675 55.529 54.840 0.023 0.000 1.222 32 L CB -0.665 41.405 42.059 0.018 0.000 0.046 32 L HN 0.736 nan 8.230 nan 0.000 0.101 33 T N 0.470 115.042 114.554 0.030 0.000 2.933 33 T HA 0.816 5.166 4.350 -0.000 0.000 0.305 33 T C -0.889 173.828 174.700 0.029 0.000 1.092 33 T CA -1.348 60.773 62.100 0.034 0.000 1.008 33 T CB 2.515 71.409 68.868 0.045 0.000 1.102 33 T HN 0.491 nan 8.240 nan 0.000 0.469 34 R N 1.660 122.176 120.500 0.026 0.000 2.338 34 R HA 0.836 5.176 4.340 -0.000 0.000 0.317 34 R C -0.747 175.567 176.300 0.023 0.000 0.968 34 R CA -0.784 55.329 56.100 0.022 0.000 0.849 34 R CB 1.135 31.446 30.300 0.018 0.000 1.128 34 R HN 0.878 nan 8.270 nan 0.000 0.448 35 T N 3.281 117.850 114.554 0.025 0.000 3.193 35 T HA 0.397 4.747 4.350 -0.000 0.000 0.332 35 T C -1.002 173.714 174.700 0.027 0.000 1.208 35 T CA -0.697 61.420 62.100 0.027 0.000 1.080 35 T CB 1.535 70.425 68.868 0.037 0.000 1.180 35 T HN 0.082 nan 8.240 nan 0.000 0.469 36 L N 3.175 124.412 121.223 0.022 0.000 2.342 36 L HA 0.652 4.992 4.340 -0.000 0.000 0.271 36 L C 0.215 177.097 176.870 0.019 0.000 1.008 36 L CA -0.737 54.114 54.840 0.018 0.000 0.818 36 L CB 1.741 43.809 42.059 0.015 0.000 1.296 36 L HN 0.595 nan 8.230 nan 0.000 0.427 37 N N 0.705 119.412 118.700 0.012 0.000 2.909 37 N HA 0.569 5.309 4.740 -0.000 0.000 0.326 37 N C 0.141 175.641 175.510 -0.018 0.000 1.368 37 N CA -0.320 52.732 53.050 0.003 0.000 0.797 37 N CB 1.161 39.650 38.487 0.004 0.000 1.150 37 N HN 0.683 nan 8.380 nan 0.000 0.550 38 D N -2.610 117.751 120.400 -0.065 0.000 2.090 38 D HA 0.033 4.673 4.640 -0.000 0.000 0.132 38 D C 0.015 176.105 176.300 -0.349 0.000 1.489 38 D CA -0.020 53.922 54.000 -0.097 0.000 1.067 38 D CB -0.332 40.467 40.800 -0.003 0.000 2.840 38 D HN 0.362 nan 8.370 nan 0.000 0.222 39 A N 1.051 123.641 122.820 -0.383 0.000 2.460 39 A HA 0.526 4.846 4.320 -0.000 0.000 0.258 39 A C 0.244 177.615 177.584 -0.356 0.000 1.300 39 A CA -0.103 51.519 52.037 -0.693 0.000 0.913 39 A CB 0.164 18.936 19.000 -0.380 0.000 1.031 39 A HN 0.130 nan 8.150 nan 0.000 0.512 40 V N 1.030 120.814 119.914 -0.217 0.000 2.304 40 V HA 0.166 4.286 4.120 -0.000 0.000 0.269 40 V C 0.595 176.612 176.094 -0.128 0.000 1.036 40 V CA -0.282 61.960 62.300 -0.097 0.000 0.840 40 V CB 0.649 32.497 31.823 0.042 0.000 1.036 40 V HN 0.614 nan 8.190 nan 0.000 0.466 41 E N 3.370 123.473 120.200 -0.161 0.000 2.705 41 E HA 0.075 4.425 4.350 -0.000 0.000 0.272 41 E C 0.452 176.950 176.600 -0.171 0.000 1.528 41 E CA -0.283 56.021 56.400 -0.160 0.000 1.750 41 E CB 0.476 30.079 29.700 -0.161 0.000 1.439 41 E HN 0.652 nan 8.360 nan 0.000 0.449 42 V N 1.744 121.537 119.914 -0.201 0.000 2.726 42 V HA -0.127 3.993 4.120 -0.000 0.000 0.304 42 V C -0.105 175.796 176.094 -0.320 0.000 1.115 42 V CA 0.823 62.886 62.300 -0.396 0.000 1.264 42 V CB 0.434 31.960 31.823 -0.494 0.000 0.867 42 V HN 0.276 nan 8.190 nan 0.000 0.498 43 K N 4.662 124.854 120.400 -0.347 0.000 2.331 43 K HA 0.443 4.763 4.320 -0.000 0.000 0.238 43 K C 0.059 176.541 176.600 -0.198 0.000 1.058 43 K CA -0.810 55.357 56.287 -0.200 0.000 0.871 43 K CB 1.563 33.986 32.500 -0.129 0.000 1.292 43 K HN 0.854 nan 8.250 nan 0.000 0.470 44 H N -0.597 118.390 119.070 -0.139 0.000 2.027 44 H HA 0.210 4.766 4.556 -0.000 0.000 0.209 44 H C 0.895 176.179 175.328 -0.074 0.000 0.903 44 H CA 1.608 57.591 56.048 -0.109 0.000 1.078 44 H CB 0.744 30.453 29.762 -0.087 0.000 1.248 44 H HN 0.724 nan 8.280 nan 0.000 0.432 45 A N 0.842 123.724 122.820 0.104 0.000 4.453 45 A HA -0.355 3.965 4.320 -0.000 0.000 0.327 45 A C 1.344 178.933 177.584 0.008 0.000 1.888 45 A CA 2.652 54.707 52.037 0.031 0.000 0.787 45 A CB -2.155 16.859 19.000 0.024 0.000 1.389 45 A HN 0.623 nan 8.150 nan 0.000 0.476 46 D N 0.334 120.760 120.400 0.042 0.000 2.562 46 D HA 0.291 4.931 4.640 -0.000 0.000 0.271 46 D C 1.092 177.415 176.300 0.038 0.000 1.198 46 D CA 0.884 54.894 54.000 0.016 0.000 1.071 46 D CB -0.998 39.816 40.800 0.024 0.000 1.011 46 D HN 0.757 nan 8.370 nan 0.000 0.327 47 N N -0.914 117.831 118.700 0.075 0.000 2.428 47 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 47 N C 0.472 176.109 175.510 0.211 0.000 1.028 47 N CA 0.863 53.986 53.050 0.121 0.000 0.877 47 N CB -0.799 37.724 38.487 0.061 0.000 1.064 47 N HN 0.469 nan 8.380 nan 0.000 0.434 48 T N -0.643 113.980 114.554 0.116 0.000 2.926 48 T HA 0.255 4.605 4.350 -0.000 0.000 0.307 48 T C 0.217 174.914 174.700 -0.005 0.000 1.059 48 T CA -0.856 61.279 62.100 0.057 0.000 1.122 48 T CB 0.821 69.716 68.868 0.045 0.000 0.972 48 T HN 0.173 nan 8.240 nan 0.000 0.545 49 L N 1.842 122.985 121.223 -0.133 0.000 2.479 49 L HA 0.640 4.980 4.340 -0.000 0.000 0.249 49 L C 0.412 177.144 176.870 -0.231 0.000 1.178 49 L CA 0.238 54.877 54.840 -0.337 0.000 0.811 49 L CB 1.323 43.136 42.059 -0.409 0.000 1.187 49 L HN 1.025 nan 8.230 nan 0.000 0.480 50 T N 0.885 115.176 114.554 -0.438 0.000 2.900 50 T HA 0.591 4.941 4.350 -0.000 0.000 0.303 50 T C -1.485 172.836 174.700 -0.632 0.000 1.142 50 T CA -0.132 61.789 62.100 -0.298 0.000 1.007 50 T CB 1.028 69.802 68.868 -0.156 0.000 1.156 50 T HN 0.220 nan 8.240 nan 0.000 0.490 51 F N 0.737 120.646 119.950 -0.069 0.000 2.562 51 F HA 0.683 5.210 4.527 -0.000 0.000 0.319 51 F C 0.573 176.292 175.800 -0.134 0.000 1.154 51 F CA -0.568 57.380 58.000 -0.087 0.000 0.931 51 F CB 2.324 41.291 39.000 -0.055 0.000 1.198 51 F HN 0.800 nan 8.300 nan 0.000 0.444 52 G N 2.342 111.103 108.800 -0.065 0.000 2.642 52 G HA2 0.679 4.639 3.960 -0.000 0.000 0.293 52 G HA3 0.679 4.639 3.960 -0.000 0.000 0.293 52 G C -3.368 171.346 174.900 -0.310 0.000 1.341 52 G CA -2.207 42.747 45.100 -0.244 0.000 0.916 52 G HN 0.171 nan 8.290 nan 0.000 0.474 53 P HA 0.153 nan 4.420 nan 0.000 0.271 53 P C -0.118 177.021 177.300 -0.268 0.000 1.233 53 P CA -0.342 62.491 63.100 -0.445 0.000 0.764 53 P CB 0.468 31.699 31.700 -0.781 0.000 0.825 54 R N 4.169 124.527 120.500 -0.237 0.000 2.489 54 R HA 0.067 4.407 4.340 -0.000 0.000 0.287 54 R C -0.111 176.195 176.300 0.010 0.000 1.053 54 R CA 0.131 56.100 56.100 -0.218 0.000 1.036 54 R CB -0.152 29.808 30.300 -0.567 0.000 0.966 54 R HN 0.494 nan 8.270 nan 0.000 0.432 55 D N 2.005 122.438 120.400 0.055 0.000 2.488 55 D HA 0.056 4.696 4.640 -0.000 0.000 0.238 55 D C 1.001 177.456 176.300 0.259 0.000 1.138 55 D CA 1.124 55.193 54.000 0.115 0.000 0.873 55 D CB 0.434 41.270 40.800 0.060 0.000 1.183 55 D HN 0.725 nan 8.370 nan 0.000 0.458 56 G N 1.404 110.298 108.800 0.156 0.000 2.147 56 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 56 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 56 G C -0.551 174.309 174.900 -0.066 0.000 1.005 56 G CA -0.046 45.081 45.100 0.045 0.000 0.713 56 G HN 0.460 nan 8.290 nan 0.000 0.515 57 Y N -0.769 119.536 120.300 0.009 0.000 2.326 57 Y HA 0.627 5.177 4.550 -0.000 0.000 0.329 57 Y C 1.211 177.134 175.900 0.038 0.000 0.973 57 Y CA -0.185 57.926 58.100 0.018 0.000 1.162 57 Y CB 1.494 39.960 38.460 0.011 0.000 1.147 57 Y HN 0.186 nan 8.280 nan 0.000 0.456 58 A N 2.043 124.936 122.820 0.123 0.000 1.858 58 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 58 A C 1.814 179.484 177.584 0.143 0.000 1.190 58 A CA 1.912 54.014 52.037 0.110 0.000 0.617 58 A CB -0.433 18.603 19.000 0.059 0.000 0.827 58 A HN 0.834 nan 8.150 nan 0.000 0.443 59 D N 0.269 120.756 120.400 0.146 0.000 2.371 59 D HA 0.096 4.736 4.640 -0.000 0.000 0.234 59 D C 0.993 177.393 176.300 0.166 0.000 1.049 59 D CA 0.678 54.761 54.000 0.139 0.000 0.907 59 D CB -0.792 40.079 40.800 0.119 0.000 0.891 59 D HN 0.326 nan 8.370 nan 0.000 0.531 60 G N -0.520 108.400 108.800 0.200 0.000 2.443 60 G HA2 0.070 4.030 3.960 -0.000 0.000 0.286 60 G HA3 0.070 4.030 3.960 -0.000 0.000 0.286 60 G C 0.272 175.318 174.900 0.243 0.000 1.393 60 G CA 0.256 45.453 45.100 0.161 0.000 1.080 60 G HN 0.386 nan 8.290 nan 0.000 0.566 61 W N -2.070 119.249 121.300 0.032 0.000 1.916 61 W HA -0.380 4.280 4.660 -0.000 0.000 0.301 61 W C 2.664 179.191 176.519 0.014 0.000 1.861 61 W CA 2.958 60.318 57.345 0.025 0.000 2.149 61 W CB -1.418 28.057 29.460 0.026 0.000 0.943 61 W HN 0.758 nan 8.180 nan 0.000 0.450 62 A N -1.230 121.808 122.820 0.365 0.000 1.892 62 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 62 A C 1.531 179.189 177.584 0.124 0.000 1.188 62 A CA 2.694 54.843 52.037 0.188 0.000 0.631 62 A CB -1.046 18.022 19.000 0.113 0.000 0.822 62 A HN 0.584 nan 8.150 nan 0.000 0.447 63 Q N -0.602 119.265 119.800 0.112 0.000 2.234 63 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 63 Q C 1.915 177.940 176.000 0.041 0.000 0.980 63 Q CA 1.840 57.681 55.803 0.063 0.000 0.869 63 Q CB -0.483 28.290 28.738 0.059 0.000 0.912 63 Q HN 0.646 nan 8.270 nan 0.000 0.436 64 A N -1.309 121.547 122.820 0.060 0.000 1.984 64 A HA 0.213 4.533 4.320 -0.000 0.000 0.214 64 A C 2.154 179.761 177.584 0.037 0.000 1.173 64 A CA 0.869 52.938 52.037 0.054 0.000 0.673 64 A CB -0.750 18.262 19.000 0.020 0.000 0.830 64 A HN 0.465 nan 8.150 nan 0.000 0.453 65 G N -0.775 108.074 108.800 0.082 0.000 2.421 65 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 65 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 65 G C 1.693 176.553 174.900 -0.066 0.000 1.171 65 G CA 1.821 46.945 45.100 0.039 0.000 0.775 65 G HN 0.458 nan 8.290 nan 0.000 0.543 66 T N 0.928 115.460 114.554 -0.036 0.000 2.759 66 T HA -0.006 4.344 4.350 -0.000 0.000 0.269 66 T C 2.601 177.230 174.700 -0.117 0.000 1.042 66 T CA 2.178 64.242 62.100 -0.060 0.000 1.140 66 T CB -0.420 68.434 68.868 -0.024 0.000 0.864 66 T HN 0.317 nan 8.240 nan 0.000 0.455 67 A N 1.714 124.457 122.820 -0.129 0.000 1.968 67 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 67 A C 2.420 179.683 177.584 -0.536 0.000 1.169 67 A CA 1.177 53.112 52.037 -0.170 0.000 0.638 67 A CB -0.628 18.365 19.000 -0.011 0.000 0.812 67 A HN 0.367 nan 8.150 nan 0.000 0.446 68 R N 0.268 120.279 120.500 -0.815 0.000 2.103 68 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 68 R C 2.333 178.199 176.300 -0.725 0.000 1.132 68 R CA 2.122 57.380 56.100 -1.403 0.000 0.925 68 R CB -1.141 28.751 30.300 -0.680 0.000 0.842 68 R HN 0.444 nan 8.270 nan 0.000 0.430 69 A N 1.549 124.155 122.820 -0.358 0.000 1.933 69 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 69 A C 2.290 179.789 177.584 -0.142 0.000 1.175 69 A CA 1.045 52.971 52.037 -0.185 0.000 0.628 69 A CB -0.637 18.297 19.000 -0.111 0.000 0.814 69 A HN 0.343 nan 8.150 nan 0.000 0.444 70 L N -0.294 120.836 121.223 -0.154 0.000 2.021 70 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 70 L C 2.340 179.182 176.870 -0.047 0.000 1.074 70 L CA 1.895 56.684 54.840 -0.085 0.000 0.760 70 L CB -0.865 41.149 42.059 -0.075 0.000 0.889 70 L HN 0.299 nan 8.230 nan 0.000 0.433 71 L N -0.143 121.036 121.223 -0.074 0.000 2.093 71 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 71 L C 2.398 179.293 176.870 0.042 0.000 1.085 71 L CA 1.554 56.418 54.840 0.040 0.000 0.755 71 L CB -1.634 40.555 42.059 0.216 0.000 0.904 71 L HN 0.465 nan 8.230 nan 0.000 0.435 72 N N 0.251 118.945 118.700 -0.011 0.000 2.205 72 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 72 N C 1.704 177.256 175.510 0.070 0.000 1.015 72 N CA 1.547 54.610 53.050 0.022 0.000 0.862 72 N CB 0.212 38.691 38.487 -0.013 0.000 0.986 72 N HN 0.219 nan 8.380 nan 0.000 0.429 73 S N 0.620 116.367 115.700 0.078 0.000 2.383 73 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 73 S C 1.997 176.748 174.600 0.252 0.000 1.030 73 S CA 1.443 59.748 58.200 0.174 0.000 1.002 73 S CB -0.158 63.077 63.200 0.059 0.000 0.829 73 S HN 0.406 nan 8.310 nan 0.000 0.467 74 M N 0.623 120.308 119.600 0.140 0.000 2.236 74 M HA 0.031 4.511 4.480 -0.000 0.000 0.266 74 M C 2.077 178.428 176.300 0.084 0.000 1.070 74 M CA 0.710 56.086 55.300 0.126 0.000 1.137 74 M CB -0.593 32.056 32.600 0.082 0.000 1.378 74 M HN 0.069 nan 8.290 nan 0.000 0.426 75 V N 0.850 120.801 119.914 0.061 0.000 2.392 75 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 75 V C 2.332 178.409 176.094 -0.027 0.000 1.059 75 V CA 1.352 63.666 62.300 0.023 0.000 1.051 75 V CB -0.868 30.972 31.823 0.029 0.000 0.658 75 V HN 0.396 nan 8.190 nan 0.000 0.455 76 I N 1.164 121.705 120.570 -0.048 0.000 2.233 76 I HA -0.057 4.113 4.170 -0.000 0.000 0.243 76 I C 2.745 178.626 176.117 -0.395 0.000 1.093 76 I CA 1.856 63.017 61.300 -0.232 0.000 1.380 76 I CB -2.121 35.694 38.000 -0.307 0.000 1.067 76 I HN 0.361 nan 8.210 nan 0.000 0.413 77 G N 1.803 110.427 108.800 -0.292 0.000 2.440 77 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 77 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 77 G C 1.394 176.240 174.900 -0.091 0.000 1.154 77 G CA 1.195 46.195 45.100 -0.167 0.000 0.767 77 G HN 0.405 nan 8.290 nan 0.000 0.552 78 V N -1.078 118.810 119.914 -0.044 0.000 3.451 78 V HA 0.413 4.533 4.120 -0.000 0.000 0.332 78 V C 0.823 176.885 176.094 -0.054 0.000 1.198 78 V CA 0.969 63.252 62.300 -0.028 0.000 1.317 78 V CB -0.981 30.841 31.823 -0.002 0.000 1.117 78 V HN 0.213 nan 8.190 nan 0.000 0.421 79 T N -0.906 113.588 114.554 -0.099 0.000 3.368 79 T HA 0.187 4.537 4.350 -0.000 0.000 0.118 79 T C 0.792 175.420 174.700 -0.119 0.000 0.788 79 T CA 0.001 62.043 62.100 -0.097 0.000 0.733 79 T CB 0.224 69.032 68.868 -0.101 0.000 1.236 79 T HN 0.314 nan 8.240 nan 0.000 0.259 80 E N 1.720 121.817 120.200 -0.171 0.000 2.476 80 E HA 0.354 4.704 4.350 -0.000 0.000 0.191 80 E C 1.246 177.717 176.600 -0.215 0.000 1.064 80 E CA 0.637 56.938 56.400 -0.165 0.000 0.866 80 E CB -0.163 29.441 29.700 -0.159 0.000 0.952 80 E HN 0.737 nan 8.360 nan 0.000 0.492 81 G N 1.167 109.803 108.800 -0.273 0.000 2.547 81 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.271 81 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.271 81 G C -0.305 174.288 174.900 -0.512 0.000 1.209 81 G CA 0.038 44.986 45.100 -0.253 0.000 0.959 81 G HN 0.218 nan 8.290 nan 0.000 0.563 82 F N -0.003 119.936 119.950 -0.018 0.000 2.662 82 F HA 0.623 5.150 4.527 -0.000 0.000 0.312 82 F C 1.181 176.966 175.800 -0.025 0.000 1.113 82 F CA 0.163 58.149 58.000 -0.023 0.000 0.951 82 F CB 1.560 40.544 39.000 -0.026 0.000 1.344 82 F HN 0.975 nan 8.300 nan 0.000 0.462 83 T N -0.914 113.778 114.554 0.231 0.000 3.449 83 T HA 0.424 4.774 4.350 -0.000 0.000 0.387 83 T C 0.331 175.069 174.700 0.064 0.000 1.222 83 T CA 0.738 62.898 62.100 0.100 0.000 1.008 83 T CB 0.796 69.703 68.868 0.064 0.000 1.688 83 T HN 0.798 nan 8.240 nan 0.000 0.542 84 K N -1.488 118.925 120.400 0.022 0.000 2.782 84 K HA -0.006 4.314 4.320 -0.000 0.000 0.227 84 K C -0.851 175.758 176.600 0.015 0.000 2.633 84 K CA 0.044 56.337 56.287 0.009 0.000 1.469 84 K CB -0.891 31.625 32.500 0.027 0.000 2.888 84 K HN 0.815 nan 8.250 nan 0.000 0.432 85 K N 3.296 123.715 120.400 0.031 0.000 5.307 85 K HA -0.191 4.129 4.320 -0.000 0.000 0.461 85 K C -0.850 175.811 176.600 0.101 0.000 1.070 85 K CA 0.908 57.225 56.287 0.049 0.000 1.173 85 K CB -1.496 31.024 32.500 0.035 0.000 1.918 85 K HN 0.486 nan 8.250 nan 0.000 0.321 86 L N 3.175 124.457 121.223 0.098 0.000 2.518 86 L HA 0.167 4.507 4.340 -0.000 0.000 0.262 86 L C 0.041 176.956 176.870 0.074 0.000 0.982 86 L CA -0.517 54.400 54.840 0.127 0.000 0.873 86 L CB 1.495 43.635 42.059 0.135 0.000 1.198 86 L HN 0.760 nan 8.230 nan 0.000 0.427 87 Q N 3.648 123.489 119.800 0.068 0.000 2.235 87 Q HA 0.746 5.086 4.340 -0.000 0.000 0.256 87 Q C -1.156 174.870 176.000 0.043 0.000 0.951 87 Q CA -1.026 54.805 55.803 0.046 0.000 0.890 87 Q CB 2.589 31.349 28.738 0.038 0.000 1.279 87 Q HN 0.459 nan 8.270 nan 0.000 0.444 88 L N -0.272 120.979 121.223 0.046 0.000 2.365 88 L HA 0.700 5.040 4.340 -0.000 0.000 0.273 88 L C -0.424 176.462 176.870 0.025 0.000 1.000 88 L CA -0.824 54.058 54.840 0.069 0.000 0.819 88 L CB 1.358 43.495 42.059 0.129 0.000 1.284 88 L HN 0.561 nan 8.230 nan 0.000 0.418 89 V N 1.188 121.087 119.914 -0.025 0.000 5.806 89 V HA 0.855 4.975 4.120 -0.000 0.000 0.274 89 V C 1.130 176.937 176.094 -0.479 0.000 1.486 89 V CA 0.061 62.269 62.300 -0.153 0.000 0.635 89 V CB -0.307 31.445 31.823 -0.119 0.000 1.369 89 V HN 1.385 nan 8.190 nan 0.000 0.377 90 G N -0.735 107.675 108.800 -0.651 0.000 2.870 90 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.685 90 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.685 90 G C 0.032 174.374 174.900 -0.930 0.000 1.556 90 G CA 0.058 44.367 45.100 -1.318 0.000 1.042 90 G HN 1.503 nan 8.290 nan 0.000 0.592 91 V N 0.954 120.565 119.914 -0.505 0.000 2.233 91 V HA 0.453 4.573 4.120 -0.000 0.000 0.174 91 V C 2.457 178.585 176.094 0.058 0.000 0.888 91 V CA 1.671 63.892 62.300 -0.131 0.000 1.161 91 V CB -1.163 30.656 31.823 -0.006 0.000 0.717 91 V HN 2.406 nan 8.190 nan 0.000 0.460 92 G N -0.778 108.145 108.800 0.205 0.000 2.764 92 G HA2 0.177 4.137 3.960 -0.000 0.000 0.278 92 G HA3 0.177 4.137 3.960 -0.000 0.000 0.278 92 G C 0.054 175.210 174.900 0.427 0.000 0.686 92 G CA 0.235 45.480 45.100 0.241 0.000 2.105 92 G HN 0.718 nan 8.290 nan 0.000 0.562 93 Y N 1.024 121.340 120.300 0.028 0.000 2.837 93 Y HA 0.221 4.771 4.550 -0.000 0.000 0.212 93 Y C 1.509 177.420 175.900 0.018 0.000 0.997 93 Y CA -0.293 57.826 58.100 0.031 0.000 1.530 93 Y CB 0.173 38.653 38.460 0.033 0.000 1.272 93 Y HN 0.546 nan 8.280 nan 0.000 0.480 94 R N 0.880 121.508 120.500 0.215 0.000 3.433 94 R HA -0.178 4.162 4.340 -0.000 0.000 0.630 94 R C -0.956 175.384 176.300 0.066 0.000 0.241 94 R CA 0.331 56.495 56.100 0.105 0.000 1.937 94 R CB -1.588 28.756 30.300 0.073 0.000 0.874 94 R HN 0.417 nan 8.270 nan 0.000 0.620 95 A N -0.021 122.821 122.820 0.037 0.000 3.184 95 A HA 0.950 5.270 4.320 -0.000 0.000 0.206 95 A C 0.462 178.049 177.584 0.005 0.000 1.262 95 A CA 0.153 52.196 52.037 0.010 0.000 0.891 95 A CB 0.901 19.902 19.000 0.002 0.000 1.526 95 A HN 1.701 nan 8.150 nan 0.000 0.508 96 A N -3.142 119.675 122.820 -0.006 0.000 1.766 96 A HA 0.526 4.846 4.320 -0.000 0.000 0.172 96 A C -0.039 177.539 177.584 -0.010 0.000 1.489 96 A CA 0.874 52.908 52.037 -0.005 0.000 1.662 96 A CB -0.512 18.485 19.000 -0.005 0.000 1.591 96 A HN 2.046 nan 8.150 nan 0.000 0.804 97 V N 1.017 120.920 119.914 -0.019 0.000 3.411 97 V HA -0.120 4.000 4.120 -0.000 0.000 0.484 97 V C -0.780 175.304 176.094 -0.017 0.000 0.682 97 V CA 1.447 63.732 62.300 -0.024 0.000 2.023 97 V CB -1.444 30.366 31.823 -0.021 0.000 2.468 97 V HN 0.699 nan 8.190 nan 0.000 0.502 98 K N 3.709 124.098 120.400 -0.019 0.000 2.827 98 K HA 0.570 4.890 4.320 -0.000 0.000 0.186 98 K C 0.924 177.516 176.600 -0.014 0.000 1.093 98 K CA -0.015 56.265 56.287 -0.013 0.000 0.993 98 K CB 1.377 33.873 32.500 -0.008 0.000 1.199 98 K HN 1.443 nan 8.250 nan 0.000 0.598 99 G N 2.590 111.381 108.800 -0.015 0.000 3.757 99 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.215 99 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.215 99 G C 0.355 175.241 174.900 -0.023 0.000 1.411 99 G CA 0.560 45.651 45.100 -0.016 0.000 0.896 99 G HN 0.625 nan 8.290 nan 0.000 0.581 100 N N -1.003 117.679 118.700 -0.030 0.000 2.066 100 N HA 0.176 4.916 4.740 -0.000 0.000 0.223 100 N C -0.090 175.382 175.510 -0.063 0.000 1.403 100 N CA 0.978 54.000 53.050 -0.047 0.000 0.766 100 N CB -0.255 38.208 38.487 -0.039 0.000 1.207 100 N HN 1.537 nan 8.380 nan 0.000 0.545 101 V N -0.277 119.608 119.914 -0.048 0.000 2.320 101 V HA 0.558 4.678 4.120 -0.000 0.000 0.268 101 V C 0.442 176.510 176.094 -0.043 0.000 1.021 101 V CA -0.890 61.385 62.300 -0.043 0.000 0.813 101 V CB 0.422 32.237 31.823 -0.013 0.000 1.054 101 V HN 0.076 nan 8.190 nan 0.000 0.444 102 I N 3.666 124.193 120.570 -0.072 0.000 2.886 102 I HA -0.021 4.149 4.170 -0.000 0.000 0.293 102 I C 1.149 177.237 176.117 -0.048 0.000 1.157 102 I CA 0.682 61.943 61.300 -0.066 0.000 1.472 102 I CB -0.451 37.490 38.000 -0.099 0.000 1.492 102 I HN 0.778 nan 8.210 nan 0.000 0.652 103 N N 7.738 126.420 118.700 -0.031 0.000 2.406 103 N HA 0.162 4.902 4.740 -0.000 0.000 0.269 103 N C -0.729 174.761 175.510 -0.034 0.000 1.210 103 N CA -0.321 52.715 53.050 -0.023 0.000 0.966 103 N CB 0.474 38.956 38.487 -0.009 0.000 1.293 103 N HN 0.515 nan 8.380 nan 0.000 0.491 104 L N 2.176 123.363 121.223 -0.059 0.000 2.322 104 L HA 0.332 4.672 4.340 -0.000 0.000 0.279 104 L C -0.117 176.705 176.870 -0.080 0.000 1.036 104 L CA -0.523 54.273 54.840 -0.074 0.000 0.807 104 L CB 1.825 43.809 42.059 -0.125 0.000 1.226 104 L HN 0.392 nan 8.230 nan 0.000 0.433 105 S N 4.651 120.314 115.700 -0.063 0.000 2.746 105 S HA 0.644 5.114 4.470 -0.000 0.000 0.273 105 S C -0.911 173.632 174.600 -0.095 0.000 1.172 105 S CA -0.552 57.608 58.200 -0.066 0.000 1.116 105 S CB 0.714 63.904 63.200 -0.017 0.000 1.057 105 S HN 0.445 nan 8.310 nan 0.000 0.483 106 L N -0.008 121.106 121.223 -0.182 0.000 2.464 106 L HA 0.918 5.258 4.340 -0.000 0.000 0.266 106 L C 0.835 177.534 176.870 -0.286 0.000 0.965 106 L CA -0.923 53.627 54.840 -0.485 0.000 0.833 106 L CB 0.963 42.411 42.059 -1.018 0.000 1.296 106 L HN 0.652 nan 8.230 nan 0.000 0.405 107 G N 1.914 110.549 108.800 -0.276 0.000 5.001 107 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.306 107 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.306 107 G C 0.208 175.065 174.900 -0.072 0.000 1.491 107 G CA 0.935 45.957 45.100 -0.130 0.000 1.324 107 G HN 0.614 nan 8.290 nan 0.000 0.829 108 F N 2.588 122.433 119.950 -0.176 0.000 2.637 108 F HA 0.240 4.767 4.527 -0.000 0.000 0.372 108 F C 1.937 177.677 175.800 -0.101 0.000 1.107 108 F CA 0.771 58.670 58.000 -0.167 0.000 1.325 108 F CB 0.325 39.106 39.000 -0.364 0.000 1.016 108 F HN 0.453 nan 8.300 nan 0.000 0.593 109 S N 3.310 119.160 115.700 0.249 0.000 3.120 109 S HA 0.127 4.597 4.470 -0.000 0.000 0.259 109 S C -0.353 174.515 174.600 0.447 0.000 1.191 109 S CA 0.172 58.540 58.200 0.280 0.000 1.257 109 S CB -1.418 61.911 63.200 0.216 0.000 0.964 109 S HN 0.843 nan 8.310 nan 0.000 0.473 110 H N -3.835 115.291 119.070 0.094 0.000 2.915 110 H HA 0.325 4.881 4.556 -0.000 0.000 0.263 110 H C -3.657 171.696 175.328 0.041 0.000 1.373 110 H CA -1.472 54.611 56.048 0.058 0.000 1.354 110 H CB -0.592 29.199 29.762 0.048 0.000 1.866 110 H HN 0.074 nan 8.280 nan 0.000 0.479 111 P HA 0.167 nan 4.420 nan 0.000 0.286 111 P C 0.512 177.756 177.300 -0.094 0.000 1.278 111 P CA -0.068 63.012 63.100 -0.033 0.000 0.785 111 P CB 0.780 32.493 31.700 0.022 0.000 1.269 112 V N -2.705 117.174 119.914 -0.058 0.000 3.889 112 V HA 0.116 4.236 4.120 -0.000 0.000 0.184 112 V C -0.646 175.460 176.094 0.019 0.000 1.311 112 V CA 0.293 62.569 62.300 -0.040 0.000 1.277 112 V CB -0.621 31.166 31.823 -0.060 0.000 1.364 112 V HN 0.524 nan 8.190 nan 0.000 0.567 113 D N 1.520 121.925 120.400 0.008 0.000 3.026 113 D HA -0.183 4.457 4.640 -0.000 0.000 0.248 113 D C -0.107 176.243 176.300 0.083 0.000 1.100 113 D CA 0.703 54.720 54.000 0.028 0.000 0.855 113 D CB -1.032 39.786 40.800 0.030 0.000 1.011 113 D HN 0.792 nan 8.370 nan 0.000 0.423 114 H N 1.581 120.609 119.070 -0.071 0.000 2.668 114 H HA 0.172 4.728 4.556 -0.000 0.000 0.303 114 H C 0.665 175.964 175.328 -0.047 0.000 1.074 114 H CA -0.681 55.331 56.048 -0.060 0.000 1.406 114 H CB 0.850 30.503 29.762 -0.180 0.000 1.442 114 H HN 0.120 nan 8.280 nan 0.000 0.482 115 Q N 5.164 125.012 119.800 0.080 0.000 2.267 115 Q HA 0.147 4.487 4.340 -0.000 0.000 0.255 115 Q C -1.039 174.830 176.000 -0.218 0.000 0.923 115 Q CA -0.862 54.901 55.803 -0.066 0.000 0.925 115 Q CB 1.649 30.397 28.738 0.016 0.000 1.195 115 Q HN 0.441 nan 8.270 nan 0.000 0.417 116 L N 5.077 126.168 121.223 -0.221 0.000 2.417 116 L HA 0.268 4.608 4.340 -0.000 0.000 0.268 116 L C -1.367 175.450 176.870 -0.089 0.000 1.158 116 L CA -1.290 53.428 54.840 -0.204 0.000 0.819 116 L CB -0.327 41.639 42.059 -0.155 0.000 1.112 116 L HN 0.553 nan 8.230 nan 0.000 0.458 117 P HA -0.089 nan 4.420 nan 0.000 0.207 117 P C 0.090 177.382 177.300 -0.013 0.000 0.993 117 P CA 1.713 64.804 63.100 -0.015 0.000 0.885 117 P CB 0.330 32.028 31.700 -0.003 0.000 0.600 118 A N -2.247 120.568 122.820 -0.008 0.000 1.714 118 A HA 0.449 4.769 4.320 -0.000 0.000 0.158 118 A C 1.583 179.167 177.584 -0.000 0.000 1.763 118 A CA 0.495 52.530 52.037 -0.003 0.000 1.419 118 A CB -0.889 18.113 19.000 0.004 0.000 1.113 118 A HN 0.252 nan 8.150 nan 0.000 0.895 119 G N 0.803 109.607 108.800 0.008 0.000 3.180 119 G HA2 0.424 4.384 3.960 -0.000 0.000 0.246 119 G HA3 0.424 4.384 3.960 -0.000 0.000 0.246 119 G C -0.148 174.764 174.900 0.020 0.000 0.939 119 G CA 0.613 45.723 45.100 0.017 0.000 1.920 119 G HN 0.658 nan 8.290 nan 0.000 0.612 120 I N -0.174 120.400 120.570 0.006 0.000 2.741 120 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 120 I C -1.606 174.501 176.117 -0.016 0.000 1.482 120 I CA -0.198 61.103 61.300 0.002 0.000 1.050 120 I CB 1.863 39.859 38.000 -0.006 0.000 1.388 120 I HN -0.004 nan 8.210 nan 0.000 0.428 121 T N 6.091 120.638 114.554 -0.012 0.000 2.956 121 T HA 0.830 5.180 4.350 -0.000 0.000 0.312 121 T C -0.639 174.050 174.700 -0.019 0.000 1.151 121 T CA -0.400 61.687 62.100 -0.022 0.000 1.024 121 T CB 1.872 70.731 68.868 -0.015 0.000 1.140 121 T HN 0.828 nan 8.240 nan 0.000 0.473 122 A N 1.817 124.619 122.820 -0.030 0.000 2.386 122 A HA 0.925 5.245 4.320 -0.000 0.000 0.308 122 A C -0.802 176.771 177.584 -0.020 0.000 1.128 122 A CA -0.629 51.395 52.037 -0.023 0.000 0.789 122 A CB 1.591 20.571 19.000 -0.033 0.000 1.325 122 A HN 0.659 nan 8.150 nan 0.000 0.437 123 E N -0.246 119.947 120.200 -0.011 0.000 2.340 123 E HA 0.379 4.729 4.350 -0.000 0.000 0.273 123 E C -1.740 174.858 176.600 -0.004 0.000 0.891 123 E CA -0.440 55.955 56.400 -0.008 0.000 0.757 123 E CB 2.052 31.750 29.700 -0.004 0.000 1.231 123 E HN 0.689 nan 8.360 nan 0.000 0.439 124 C N 6.549 125.847 119.300 -0.004 0.000 2.184 124 C HA 0.459 4.919 4.460 -0.000 0.000 0.328 124 C C -1.592 173.400 174.990 0.004 0.000 1.081 124 C CA -1.988 57.031 59.018 0.001 0.000 1.533 124 C CB -0.718 27.022 27.740 -0.000 0.000 1.905 124 C HN 0.585 nan 8.230 nan 0.000 0.439 125 P HA -0.012 nan 4.420 nan 0.000 0.198 125 P C 0.490 177.795 177.300 0.008 0.000 1.043 125 P CA 1.294 64.398 63.100 0.007 0.000 0.892 125 P CB -0.051 31.654 31.700 0.008 0.000 0.701 126 T N 0.094 114.654 114.554 0.010 0.000 2.899 126 T HA 0.013 4.363 4.350 -0.000 0.000 0.295 126 T C 1.153 175.861 174.700 0.014 0.000 1.033 126 T CA -0.230 61.877 62.100 0.011 0.000 1.084 126 T CB 0.488 69.362 68.868 0.011 0.000 0.979 126 T HN 0.163 nan 8.240 nan 0.000 0.532 127 Q N 1.109 120.918 119.800 0.015 0.000 2.268 127 Q HA -0.185 4.155 4.340 -0.000 0.000 0.213 127 Q C 1.023 177.039 176.000 0.028 0.000 0.995 127 Q CA 1.700 57.516 55.803 0.020 0.000 0.901 127 Q CB -0.165 28.587 28.738 0.022 0.000 0.921 127 Q HN 0.825 nan 8.270 nan 0.000 0.421 128 T N -1.604 112.966 114.554 0.027 0.000 3.278 128 T HA 0.434 4.784 4.350 -0.000 0.000 0.246 128 T C -0.696 174.021 174.700 0.028 0.000 1.281 128 T CA -0.583 61.537 62.100 0.034 0.000 1.281 128 T CB 0.416 69.302 68.868 0.030 0.000 1.064 128 T HN 0.079 nan 8.240 nan 0.000 0.628 129 E N 1.121 121.335 120.200 0.024 0.000 2.343 129 E HA 0.578 4.928 4.350 -0.000 0.000 0.278 129 E C -1.305 175.306 176.600 0.017 0.000 0.910 129 E CA -0.850 55.563 56.400 0.022 0.000 0.757 129 E CB 2.703 32.414 29.700 0.018 0.000 1.218 129 E HN 0.409 nan 8.360 nan 0.000 0.435 130 I N 1.929 122.511 120.570 0.021 0.000 2.571 130 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 130 I C -1.036 175.093 176.117 0.021 0.000 1.115 130 I CA -1.055 60.253 61.300 0.013 0.000 1.045 130 I CB 2.151 40.154 38.000 0.006 0.000 1.238 130 I HN 0.246 nan 8.210 nan 0.000 0.424 131 V N 5.220 125.142 119.914 0.013 0.000 2.488 131 V HA 0.574 4.694 4.120 -0.000 0.000 0.293 131 V C -0.660 175.440 176.094 0.010 0.000 1.027 131 V CA -0.766 61.544 62.300 0.018 0.000 0.862 131 V CB 1.407 33.241 31.823 0.017 0.000 1.008 131 V HN 0.596 nan 8.190 nan 0.000 0.428 132 L N 1.506 122.737 121.223 0.012 0.000 2.262 132 L HA 0.716 5.056 4.340 -0.000 0.000 0.288 132 L C -0.021 176.863 176.870 0.023 0.000 1.035 132 L CA -0.654 54.190 54.840 0.006 0.000 0.820 132 L CB 0.902 42.958 42.059 -0.006 0.000 1.204 132 L HN 0.530 nan 8.230 nan 0.000 0.424 133 K N 3.413 123.828 120.400 0.024 0.000 2.276 133 K HA 0.650 4.970 4.320 -0.000 0.000 0.285 133 K C 0.284 176.918 176.600 0.057 0.000 1.062 133 K CA -0.229 56.083 56.287 0.043 0.000 0.918 133 K CB 1.608 34.123 32.500 0.025 0.000 1.055 133 K HN 0.897 nan 8.250 nan 0.000 0.477 134 G N 0.439 109.305 108.800 0.111 0.000 3.042 134 G HA2 0.574 4.534 3.960 -0.000 0.000 0.278 134 G HA3 0.574 4.534 3.960 -0.000 0.000 0.278 134 G C -0.630 174.410 174.900 0.233 0.000 1.371 134 G CA -0.723 44.456 45.100 0.132 0.000 1.009 134 G HN 0.513 nan 8.290 nan 0.000 0.523 135 A N -0.844 122.122 122.820 0.242 0.000 2.603 135 A HA 0.571 4.891 4.320 -0.000 0.000 0.277 135 A C -0.146 177.694 177.584 0.426 0.000 1.158 135 A CA 0.320 52.536 52.037 0.298 0.000 0.962 135 A CB 0.256 19.330 19.000 0.124 0.000 1.189 135 A HN 0.506 nan 8.150 nan 0.000 0.552 136 D N -0.862 119.711 120.400 0.289 0.000 2.764 136 D HA 0.245 4.885 4.640 -0.000 0.000 0.227 136 D C 0.552 176.602 176.300 -0.416 0.000 1.347 136 D CA -0.408 53.583 54.000 -0.016 0.000 0.953 136 D CB 1.221 42.024 40.800 0.005 0.000 1.476 136 D HN -0.043 nan 8.370 nan 0.000 0.585 137 K N 1.816 121.647 120.400 -0.948 0.000 2.103 137 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 137 K C 1.648 178.024 176.600 -0.374 0.000 1.048 137 K CA 1.207 56.982 56.287 -0.853 0.000 0.930 137 K CB 0.192 32.197 32.500 -0.824 0.000 0.716 137 K HN 0.484 nan 8.250 nan 0.000 0.444 138 Q N 0.677 120.327 119.800 -0.251 0.000 1.985 138 Q HA -0.194 4.146 4.340 -0.000 0.000 0.207 138 Q C 2.039 177.981 176.000 -0.098 0.000 0.996 138 Q CA 2.189 57.911 55.803 -0.135 0.000 0.851 138 Q CB -0.454 28.232 28.738 -0.087 0.000 0.921 138 Q HN 0.183 nan 8.270 nan 0.000 0.418 139 V N 1.823 121.688 119.914 -0.082 0.000 2.215 139 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 139 V C 2.599 178.669 176.094 -0.040 0.000 1.054 139 V CA 2.527 64.802 62.300 -0.042 0.000 1.012 139 V CB -1.179 30.627 31.823 -0.027 0.000 0.639 139 V HN 0.597 nan 8.190 nan 0.000 0.448 140 I N 0.693 121.223 120.570 -0.067 0.000 2.113 140 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 140 I C 2.475 178.568 176.117 -0.041 0.000 1.064 140 I CA 2.381 63.651 61.300 -0.051 0.000 1.320 140 I CB -1.782 36.174 38.000 -0.072 0.000 1.028 140 I HN 0.236 nan 8.210 nan 0.000 0.406 141 G N -0.526 108.216 108.800 -0.096 0.000 2.517 141 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.222 141 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.222 141 G C 1.582 176.496 174.900 0.023 0.000 1.109 141 G CA 1.439 46.494 45.100 -0.076 0.000 0.746 141 G HN 0.554 nan 8.290 nan 0.000 0.576 142 Q N 0.240 120.052 119.800 0.021 0.000 2.042 142 Q HA 0.002 4.342 4.340 -0.000 0.000 0.194 142 Q C 2.811 178.871 176.000 0.101 0.000 0.978 142 Q CA 1.961 57.799 55.803 0.059 0.000 0.828 142 Q CB -0.731 28.029 28.738 0.036 0.000 0.901 142 Q HN 0.431 nan 8.270 nan 0.000 0.461 143 V N -0.274 119.694 119.914 0.091 0.000 2.453 143 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 143 V C 2.085 178.270 176.094 0.151 0.000 1.068 143 V CA 2.211 64.593 62.300 0.137 0.000 1.070 143 V CB -1.719 30.134 31.823 0.051 0.000 0.664 143 V HN 0.391 nan 8.190 nan 0.000 0.461 144 A N 0.552 123.451 122.820 0.132 0.000 1.897 144 A HA 0.234 4.554 4.320 -0.000 0.000 0.215 144 A C 2.525 180.266 177.584 0.262 0.000 1.181 144 A CA 2.006 54.160 52.037 0.196 0.000 0.620 144 A CB -1.020 18.108 19.000 0.213 0.000 0.821 144 A HN 0.960 nan 8.150 nan 0.000 0.443 145 A N 0.381 123.363 122.820 0.269 0.000 1.883 145 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 145 A C 1.815 179.470 177.584 0.119 0.000 1.186 145 A CA 1.817 53.980 52.037 0.209 0.000 0.624 145 A CB -0.711 18.403 19.000 0.191 0.000 0.822 145 A HN 0.552 nan 8.150 nan 0.000 0.444 146 D N 0.024 120.517 120.400 0.156 0.000 2.120 146 D HA -0.193 4.447 4.640 -0.000 0.000 0.191 146 D C 2.009 178.471 176.300 0.270 0.000 0.994 146 D CA 1.716 55.841 54.000 0.208 0.000 0.838 146 D CB -0.494 40.437 40.800 0.218 0.000 0.976 146 D HN 0.408 nan 8.370 nan 0.000 0.447 147 L N 0.678 121.956 121.223 0.092 0.000 2.030 147 L HA -0.290 4.050 4.340 -0.000 0.000 0.222 147 L C 2.611 179.460 176.870 -0.035 0.000 1.082 147 L CA 2.075 56.824 54.840 -0.152 0.000 0.785 147 L CB -0.472 41.552 42.059 -0.060 0.000 0.895 147 L HN 0.107 nan 8.230 nan 0.000 0.439 148 R N 0.205 120.700 120.500 -0.008 0.000 2.148 148 R HA 0.022 4.362 4.340 -0.000 0.000 0.223 148 R C 1.976 178.280 176.300 0.005 0.000 1.088 148 R CA 1.160 57.219 56.100 -0.068 0.000 0.985 148 R CB -1.051 29.057 30.300 -0.319 0.000 0.880 148 R HN 0.227 nan 8.270 nan 0.000 0.451 149 A N 0.216 123.081 122.820 0.075 0.000 2.121 149 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 149 A C 1.011 178.662 177.584 0.112 0.000 1.154 149 A CA 0.555 52.634 52.037 0.069 0.000 0.679 149 A CB -0.718 18.315 19.000 0.054 0.000 0.795 149 A HN 0.393 nan 8.150 nan 0.000 0.458 150 Y N -1.283 118.981 120.300 -0.061 0.000 2.716 150 Y HA 0.015 4.565 4.550 -0.000 0.000 0.302 150 Y C 2.238 178.156 175.900 0.029 0.000 1.160 150 Y CA 1.338 59.391 58.100 -0.079 0.000 1.362 150 Y CB -0.100 38.266 38.460 -0.156 0.000 0.988 150 Y HN 0.353 nan 8.280 nan 0.000 0.546 151 R N -1.598 119.008 120.500 0.177 0.000 3.643 151 R HA 0.186 4.526 4.340 -0.000 0.000 0.069 151 R C -0.521 175.839 176.300 0.100 0.000 0.766 151 R CA 0.228 56.431 56.100 0.172 0.000 2.179 151 R CB 0.282 30.706 30.300 0.207 0.000 1.514 151 R HN 0.004 nan 8.270 nan 0.000 0.455 152 R N -0.050 120.486 120.500 0.060 0.000 1.052 152 R HA -0.110 4.230 4.340 -0.000 0.000 0.427 152 R C -2.761 173.550 176.300 0.019 0.000 1.365 152 R CA 0.613 56.717 56.100 0.006 0.000 1.346 152 R CB -0.740 29.556 30.300 -0.006 0.000 3.713 152 R HN 0.163 nan 8.270 nan 0.000 0.503 153 P HA 0.007 nan 4.420 nan 0.000 0.270 153 P C -1.026 176.268 177.300 -0.010 0.000 1.221 153 P CA 0.193 63.290 63.100 -0.004 0.000 0.788 153 P CB 0.437 32.123 31.700 -0.022 0.000 0.904 154 E N 2.144 122.337 120.200 -0.011 0.000 2.218 154 E HA 0.242 4.592 4.350 -0.000 0.000 0.263 154 E C -2.245 174.300 176.600 -0.093 0.000 0.879 154 E CA -2.441 53.940 56.400 -0.032 0.000 0.762 154 E CB 1.279 31.005 29.700 0.043 0.000 1.166 154 E HN 0.190 nan 8.360 nan 0.000 0.415 155 P HA -0.009 nan 4.420 nan 0.000 0.274 155 P C -0.648 176.419 177.300 -0.389 0.000 1.370 155 P CA 0.943 63.848 63.100 -0.325 0.000 0.760 155 P CB -0.352 31.090 31.700 -0.429 0.000 1.308 156 Y N -2.882 117.417 120.300 -0.001 0.000 2.540 156 Y HA 0.274 4.824 4.550 -0.000 0.000 0.257 156 Y C 1.810 177.706 175.900 -0.006 0.000 1.090 156 Y CA -0.262 57.837 58.100 -0.003 0.000 1.242 156 Y CB 0.795 39.253 38.460 -0.002 0.000 1.325 156 Y HN -0.217 nan 8.280 nan 0.000 0.544 157 K N -1.300 119.170 120.400 0.116 0.000 3.130 157 K HA 0.332 4.652 4.320 -0.000 0.000 0.201 157 K C 0.903 177.516 176.600 0.021 0.000 1.981 157 K CA 1.095 57.418 56.287 0.060 0.000 1.473 157 K CB 0.676 33.207 32.500 0.052 0.000 2.283 157 K HN 0.027 nan 8.250 nan 0.000 0.609 158 G N 1.395 110.204 108.800 0.016 0.000 2.211 158 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.201 158 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.201 158 G C -0.585 174.315 174.900 -0.000 0.000 0.997 158 G CA 0.123 45.222 45.100 -0.000 0.000 0.652 158 G HN 0.122 nan 8.290 nan 0.000 0.500 159 K N 0.556 120.954 120.400 -0.003 0.000 2.505 159 K HA 0.379 4.699 4.320 -0.000 0.000 0.272 159 K C 1.038 177.684 176.600 0.076 0.000 0.963 159 K CA 0.982 57.253 56.287 -0.026 0.000 0.932 159 K CB 0.033 32.520 32.500 -0.023 0.000 0.924 159 K HN 1.730 nan 8.250 nan 0.000 0.520 160 G N -0.955 107.953 108.800 0.181 0.000 2.663 160 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 160 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 160 G C -0.734 174.269 174.900 0.172 0.000 1.288 160 G CA -0.760 44.526 45.100 0.309 0.000 0.836 160 G HN 0.413 nan 8.290 nan 0.000 0.584 161 V N 2.489 122.493 119.914 0.149 0.000 2.572 161 V HA 0.637 4.757 4.120 -0.000 0.000 0.291 161 V C 0.809 176.889 176.094 -0.023 0.000 1.039 161 V CA 0.675 63.012 62.300 0.062 0.000 1.055 161 V CB 0.929 32.775 31.823 0.038 0.000 0.969 161 V HN 1.183 nan 8.190 nan 0.000 0.482 162 R N 4.088 124.562 120.500 -0.043 0.000 2.707 162 R HA 0.332 4.672 4.340 -0.000 0.000 0.272 162 R C -1.584 174.691 176.300 -0.041 0.000 1.011 162 R CA -0.885 55.146 56.100 -0.114 0.000 0.893 162 R CB 0.800 31.071 30.300 -0.048 0.000 1.233 162 R HN 0.404 nan 8.270 nan 0.000 0.464 163 Y N 1.434 121.748 120.300 0.023 0.000 2.712 163 Y HA 0.062 4.612 4.550 -0.000 0.000 0.333 163 Y C 1.926 177.834 175.900 0.014 0.000 1.225 163 Y CA 1.009 59.119 58.100 0.017 0.000 1.499 163 Y CB 0.261 38.729 38.460 0.013 0.000 1.288 163 Y HN 0.857 nan 8.280 nan 0.000 0.575 164 A N 1.921 124.853 122.820 0.187 0.000 1.997 164 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 164 A C 0.857 178.491 177.584 0.083 0.000 1.172 164 A CA 2.072 54.169 52.037 0.100 0.000 0.645 164 A CB -0.437 18.606 19.000 0.072 0.000 0.813 164 A HN 0.713 nan 8.150 nan 0.000 0.454 165 D N -0.582 119.877 120.400 0.098 0.000 2.434 165 D HA 0.342 4.982 4.640 -0.000 0.000 0.275 165 D C 0.016 176.370 176.300 0.092 0.000 1.172 165 D CA -0.398 53.643 54.000 0.069 0.000 0.916 165 D CB 0.415 41.237 40.800 0.037 0.000 1.041 165 D HN 0.458 nan 8.370 nan 0.000 0.501 166 E N 1.294 121.546 120.200 0.087 0.000 2.476 166 E HA 0.329 4.679 4.350 -0.000 0.000 0.246 166 E C 0.350 176.978 176.600 0.048 0.000 0.872 166 E CA -0.572 55.880 56.400 0.086 0.000 0.867 166 E CB 0.210 29.965 29.700 0.092 0.000 1.533 166 E HN 0.032 nan 8.360 nan 0.000 0.399 167 V N -1.814 118.123 119.914 0.037 0.000 2.543 167 V HA 0.253 4.373 4.120 -0.000 0.000 0.232 167 V C 0.911 177.011 176.094 0.010 0.000 1.087 167 V CA 0.417 62.729 62.300 0.020 0.000 1.113 167 V CB -0.992 30.840 31.823 0.015 0.000 0.779 167 V HN 0.496 nan 8.190 nan 0.000 0.495 168 V N 1.619 121.534 119.914 0.002 0.000 4.438 168 V HA -0.220 3.900 4.120 -0.000 0.000 0.425 168 V C 1.402 177.491 176.094 -0.009 0.000 0.682 168 V CA 1.260 63.555 62.300 -0.008 0.000 1.725 168 V CB -1.668 30.153 31.823 -0.003 0.000 2.088 168 V HN 0.720 nan 8.190 nan 0.000 0.484 169 R N 1.986 122.475 120.500 -0.018 0.000 2.087 169 R HA 0.220 4.560 4.340 -0.000 0.000 0.216 169 R C 1.039 177.329 176.300 -0.018 0.000 1.114 169 R CA 0.997 57.088 56.100 -0.015 0.000 1.002 169 R CB 0.220 30.509 30.300 -0.019 0.000 0.903 169 R HN 1.318 nan 8.270 nan 0.000 0.445 170 T N 0.088 114.619 114.554 -0.038 0.000 0.541 170 T HA -0.147 4.203 4.350 -0.000 0.000 0.774 170 T C -0.733 173.959 174.700 -0.015 0.000 0.992 170 T CA 0.208 62.283 62.100 -0.041 0.000 4.077 170 T CB -0.135 68.732 68.868 -0.001 0.000 2.303 170 T HN 0.055 nan 8.240 nan 0.000 0.398 171 K N 2.095 122.494 120.400 -0.002 0.000 2.346 171 K HA 0.616 4.936 4.320 -0.000 0.000 0.238 171 K C 0.270 176.968 176.600 0.162 0.000 1.039 171 K CA -0.831 55.491 56.287 0.058 0.000 0.861 171 K CB 1.184 33.705 32.500 0.035 0.000 1.278 171 K HN 1.006 nan 8.250 nan 0.000 0.460 172 E N 0.018 120.296 120.200 0.130 0.000 2.266 172 E HA 0.562 4.912 4.350 -0.000 0.000 0.277 172 E C -0.579 176.097 176.600 0.127 0.000 1.018 172 E CA -1.021 55.447 56.400 0.113 0.000 0.840 172 E CB 1.147 30.882 29.700 0.057 0.000 1.082 172 E HN 0.509 nan 8.360 nan 0.000 0.395 173 A N 3.210 126.053 122.820 0.039 0.000 2.488 173 A HA 0.035 4.355 4.320 -0.000 0.000 0.249 173 A C 0.341 177.915 177.584 -0.017 0.000 1.083 173 A CA -0.315 51.686 52.037 -0.060 0.000 0.768 173 A CB 0.194 19.083 19.000 -0.185 0.000 1.017 173 A HN 0.694 nan 8.150 nan 0.000 0.496 174 K N 2.578 122.975 120.400 -0.004 0.000 2.430 174 K HA 0.003 4.323 4.320 -0.000 0.000 0.280 174 K C -0.471 176.120 176.600 -0.015 0.000 1.063 174 K CA 0.313 56.602 56.287 0.004 0.000 1.071 174 K CB 0.238 32.745 32.500 0.013 0.000 0.899 174 K HN 0.480 nan 8.250 nan 0.000 0.473 175 K N 4.130 124.525 120.400 -0.009 0.000 2.138 175 K HA 0.309 4.629 4.320 -0.000 0.000 0.263 175 K C -0.425 176.170 176.600 -0.009 0.000 0.965 175 K CA -0.471 55.808 56.287 -0.013 0.000 0.868 175 K CB 1.695 34.188 32.500 -0.011 0.000 1.083 175 K HN 0.578 nan 8.250 nan 0.000 0.443 176 K N 0.000 120.393 120.400 -0.011 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 176 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543