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 3id5_1_G DATA FIRST_RESID 7 DATA SEQUENCE ASYVKFEVPQ DLADKVLEAV RKAKESGKIK KGTNETTKAV ERGQAKLVII DATA SEQUENCE AEDVQPEEIV AHLPLLCDEK KIPYVYVSSK KALGEACGLQ VATASAAILE DATA SEQUENCE PGEAKDLVDE IIKRVNEIKG 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.457 177.584 -0.212 0.000 1.274 7 A CA 0.000 51.929 52.037 -0.180 0.000 0.836 7 A CB 0.000 18.765 19.000 -0.392 0.000 0.831 8 S N 0.360 116.013 115.700 -0.079 0.000 2.503 8 S HA 0.008 4.478 4.470 0.000 0.000 0.217 8 S C 1.231 175.817 174.600 -0.023 0.000 0.999 8 S CA 1.127 59.300 58.200 -0.044 0.000 0.914 8 S CB -0.674 62.540 63.200 0.024 0.000 0.782 8 S HN 1.641 nan 8.310 nan 0.000 0.520 9 Y N 0.945 121.199 120.300 -0.078 0.000 2.490 9 Y HA 0.580 5.130 4.550 0.000 0.000 0.281 9 Y C 0.139 175.966 175.900 -0.122 0.000 1.174 9 Y CA -0.730 57.337 58.100 -0.055 0.000 1.295 9 Y CB -0.459 37.993 38.460 -0.013 0.000 1.062 9 Y HN 0.025 nan 8.280 nan 0.000 0.522 10 V N 2.812 122.314 119.914 -0.685 0.000 2.387 10 V HA 0.081 4.201 4.120 0.000 0.000 0.260 10 V C 0.804 176.592 176.094 -0.511 0.000 1.054 10 V CA -0.278 61.431 62.300 -0.984 0.000 0.967 10 V CB 0.924 32.093 31.823 -1.090 0.000 1.036 10 V HN 0.209 nan 8.190 nan 0.000 0.481 11 K N 4.312 124.507 120.400 -0.342 0.000 2.103 11 K HA 0.094 4.414 4.320 0.000 0.000 0.204 11 K C 0.248 176.837 176.600 -0.020 0.000 1.052 11 K CA 1.202 57.445 56.287 -0.073 0.000 0.945 11 K CB 0.060 32.671 32.500 0.184 0.000 0.722 11 K HN 0.715 nan 8.250 nan 0.000 0.443 12 F N -1.358 118.608 119.950 0.027 0.000 2.599 12 F HA 0.535 5.062 4.527 0.000 0.000 0.311 12 F C -0.536 175.242 175.800 -0.037 0.000 1.076 12 F CA -1.963 56.040 58.000 0.004 0.000 0.937 12 F CB 0.947 39.967 39.000 0.034 0.000 1.282 12 F HN -0.346 nan 8.300 nan 0.000 0.460 13 E N 1.157 121.473 120.200 0.194 0.000 2.344 13 E HA 0.465 4.815 4.350 0.000 0.000 0.270 13 E C -1.312 175.403 176.600 0.191 0.000 1.021 13 E CA -0.160 56.300 56.400 0.099 0.000 0.887 13 E CB 1.040 30.771 29.700 0.052 0.000 0.997 13 E HN 0.598 nan 8.360 nan 0.000 0.429 14 V N 7.458 127.455 119.914 0.138 0.000 2.357 14 V HA 0.363 4.483 4.120 0.000 0.000 0.284 14 V C -1.958 174.186 176.094 0.084 0.000 1.018 14 V CA -1.745 60.654 62.300 0.166 0.000 0.841 14 V CB 1.209 33.162 31.823 0.215 0.000 0.991 14 V HN 0.784 nan 8.190 nan 0.000 0.437 15 P HA 0.250 nan 4.420 nan 0.000 0.272 15 P C 0.500 177.823 177.300 0.039 0.000 1.223 15 P CA -0.306 62.818 63.100 0.040 0.000 0.784 15 P CB 0.710 32.427 31.700 0.029 0.000 0.923 16 Q N 0.114 119.930 119.800 0.027 0.000 2.297 16 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 16 Q C 1.152 177.166 176.000 0.024 0.000 0.962 16 Q CA 1.012 56.831 55.803 0.025 0.000 0.879 16 Q CB -0.062 28.686 28.738 0.017 0.000 0.947 16 Q HN 0.486 nan 8.270 nan 0.000 0.462 17 D N 0.469 120.881 120.400 0.020 0.000 2.117 17 D HA -0.127 4.513 4.640 0.000 0.000 0.198 17 D C 1.734 178.045 176.300 0.019 0.000 0.982 17 D CA 0.840 54.849 54.000 0.016 0.000 0.828 17 D CB 0.097 40.904 40.800 0.011 0.000 0.967 17 D HN 0.148 nan 8.370 nan 0.000 0.464 18 L N 0.837 122.074 121.223 0.024 0.000 2.217 18 L HA 0.053 4.393 4.340 0.000 0.000 0.211 18 L C 2.094 178.987 176.870 0.039 0.000 1.107 18 L CA 0.978 55.834 54.840 0.027 0.000 0.783 18 L CB -0.449 41.627 42.059 0.028 0.000 0.919 18 L HN -0.109 nan 8.230 nan 0.000 0.442 19 A N -0.910 121.938 122.820 0.046 0.000 1.898 19 A HA -0.176 4.144 4.320 0.000 0.000 0.216 19 A C 1.940 179.547 177.584 0.040 0.000 1.181 19 A CA 1.851 53.920 52.037 0.053 0.000 0.620 19 A CB -0.548 18.484 19.000 0.054 0.000 0.819 19 A HN 0.471 nan 8.150 nan 0.000 0.442 20 D N -0.612 119.806 120.400 0.030 0.000 2.249 20 D HA -0.015 4.625 4.640 0.000 0.000 0.205 20 D C 1.757 178.069 176.300 0.020 0.000 0.962 20 D CA 0.827 54.841 54.000 0.023 0.000 0.860 20 D CB -0.143 40.668 40.800 0.019 0.000 0.955 20 D HN 0.448 nan 8.370 nan 0.000 0.505 21 K N 0.336 120.748 120.400 0.019 0.000 2.288 21 K HA 0.004 4.324 4.320 0.000 0.000 0.201 21 K C 1.968 178.578 176.600 0.016 0.000 1.048 21 K CA 0.188 56.483 56.287 0.015 0.000 0.956 21 K CB 0.402 32.908 32.500 0.011 0.000 0.746 21 K HN -0.034 nan 8.250 nan 0.000 0.461 22 V N 1.559 121.487 119.914 0.023 0.000 2.323 22 V HA -0.198 3.922 4.120 0.000 0.000 0.244 22 V C 2.111 178.219 176.094 0.023 0.000 1.041 22 V CA 1.371 63.686 62.300 0.025 0.000 1.025 22 V CB -0.270 31.575 31.823 0.036 0.000 0.656 22 V HN 0.252 nan 8.190 nan 0.000 0.451 23 L N -0.226 121.012 121.223 0.025 0.000 2.042 23 L HA -0.234 4.106 4.340 0.000 0.000 0.210 23 L C 2.530 179.411 176.870 0.017 0.000 1.076 23 L CA 1.824 56.678 54.840 0.023 0.000 0.749 23 L CB -0.571 41.502 42.059 0.024 0.000 0.893 23 L HN 0.392 nan 8.230 nan 0.000 0.432 24 E N -0.294 119.915 120.200 0.015 0.000 2.204 24 E HA -0.163 4.187 4.350 0.000 0.000 0.194 24 E C 2.243 178.849 176.600 0.010 0.000 0.989 24 E CA 0.885 57.292 56.400 0.012 0.000 0.824 24 E CB -0.101 29.605 29.700 0.010 0.000 0.756 24 E HN 0.509 nan 8.360 nan 0.000 0.477 25 A N 0.744 123.570 122.820 0.011 0.000 2.014 25 A HA -0.091 4.229 4.320 0.000 0.000 0.218 25 A C 2.372 179.962 177.584 0.010 0.000 1.163 25 A CA 0.840 52.883 52.037 0.009 0.000 0.652 25 A CB -0.192 18.814 19.000 0.009 0.000 0.808 25 A HN 0.113 nan 8.150 nan 0.000 0.449 26 V N -0.375 119.546 119.914 0.012 0.000 2.446 26 V HA -0.157 3.963 4.120 0.000 0.000 0.244 26 V C 2.423 178.523 176.094 0.010 0.000 1.039 26 V CA 1.659 63.966 62.300 0.012 0.000 1.045 26 V CB -0.902 30.929 31.823 0.014 0.000 0.681 26 V HN 0.466 nan 8.190 nan 0.000 0.459 27 R N 0.600 121.107 120.500 0.011 0.000 2.091 27 R HA -0.165 4.175 4.340 0.000 0.000 0.238 27 R C 2.392 178.697 176.300 0.008 0.000 1.136 27 R CA 1.582 57.688 56.100 0.009 0.000 0.959 27 R CB -0.341 29.965 30.300 0.010 0.000 0.856 27 R HN 0.494 nan 8.270 nan 0.000 0.437 28 K N -0.062 120.342 120.400 0.007 0.000 2.211 28 K HA -0.028 4.292 4.320 0.000 0.000 0.203 28 K C 1.791 178.395 176.600 0.006 0.000 1.050 28 K CA 1.143 57.433 56.287 0.006 0.000 0.945 28 K CB 0.079 32.582 32.500 0.005 0.000 0.732 28 K HN 0.142 nan 8.250 nan 0.000 0.451 29 A N 0.909 123.733 122.820 0.006 0.000 2.238 29 A HA -0.019 4.301 4.320 0.000 0.000 0.208 29 A C 1.462 179.050 177.584 0.006 0.000 1.177 29 A CA 0.707 52.747 52.037 0.006 0.000 0.804 29 A CB -0.006 18.998 19.000 0.006 0.000 0.823 29 A HN 0.110 nan 8.150 nan 0.000 0.482 30 K N -0.465 119.938 120.400 0.006 0.000 2.400 30 K HA 0.064 4.384 4.320 0.000 0.000 0.194 30 K C 0.794 177.397 176.600 0.005 0.000 1.033 30 K CA 0.960 57.251 56.287 0.006 0.000 1.021 30 K CB 0.198 32.702 32.500 0.007 0.000 0.808 30 K HN 0.532 nan 8.250 nan 0.000 0.505 31 E N -1.382 118.821 120.200 0.005 0.000 2.676 31 E HA 0.033 4.383 4.350 0.000 0.000 0.225 31 E C 0.533 177.135 176.600 0.004 0.000 0.944 31 E CA 0.064 56.466 56.400 0.004 0.000 1.156 31 E CB 1.194 30.896 29.700 0.004 0.000 1.117 31 E HN 0.168 nan 8.360 nan 0.000 0.523 32 S N -1.396 114.306 115.700 0.004 0.000 2.631 32 S HA 0.332 4.802 4.470 0.000 0.000 0.246 32 S C 0.888 175.490 174.600 0.003 0.000 1.068 32 S CA 0.128 58.330 58.200 0.003 0.000 0.995 32 S CB 1.222 64.424 63.200 0.003 0.000 0.944 32 S HN 0.140 nan 8.310 nan 0.000 0.529 33 G N 0.728 109.530 108.800 0.004 0.000 3.247 33 G HA2 0.672 4.632 3.960 0.000 0.000 0.199 33 G HA3 0.672 4.632 3.960 0.000 0.000 0.199 33 G C -1.689 173.214 174.900 0.004 0.000 1.172 33 G CA -0.810 44.292 45.100 0.004 0.000 0.844 33 G HN 0.320 nan 8.290 nan 0.000 0.619 34 K N -0.142 120.260 120.400 0.005 0.000 2.535 34 K HA 0.540 4.860 4.320 0.000 0.000 0.250 34 K C -1.420 175.184 176.600 0.006 0.000 0.948 34 K CA -0.633 55.657 56.287 0.005 0.000 0.796 34 K CB 1.662 34.165 32.500 0.005 0.000 1.216 34 K HN 0.529 nan 8.250 nan 0.000 0.432 35 I N -0.488 120.085 120.570 0.006 0.000 3.002 35 I HA 0.559 4.729 4.170 0.000 0.000 0.310 35 I C -1.125 174.996 176.117 0.007 0.000 1.087 35 I CA -0.745 60.559 61.300 0.007 0.000 1.017 35 I CB 1.895 39.900 38.000 0.008 0.000 1.226 35 I HN 0.331 nan 8.210 nan 0.000 0.443 36 K N 2.676 123.081 120.400 0.007 0.000 2.244 36 K HA 0.553 4.873 4.320 0.000 0.000 0.260 36 K C -1.190 175.415 176.600 0.008 0.000 0.951 36 K CA -0.924 55.367 56.287 0.007 0.000 0.826 36 K CB 1.992 34.496 32.500 0.007 0.000 1.108 36 K HN 0.721 nan 8.250 nan 0.000 0.433 37 K N 0.960 121.365 120.400 0.008 0.000 2.323 37 K HA 0.704 5.024 4.320 0.000 0.000 0.259 37 K C -0.200 176.405 176.600 0.009 0.000 0.947 37 K CA -0.943 55.350 56.287 0.009 0.000 0.819 37 K CB 1.697 34.202 32.500 0.009 0.000 1.109 37 K HN 0.692 nan 8.250 nan 0.000 0.429 38 G N 1.488 110.294 108.800 0.011 0.000 2.617 38 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 38 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 38 G C 0.324 175.233 174.900 0.014 0.000 1.214 38 G CA -0.377 44.730 45.100 0.011 0.000 0.796 38 G HN 0.485 nan 8.290 nan 0.000 0.654 39 T N 1.185 115.750 114.554 0.018 0.000 2.720 39 T HA -0.214 4.136 4.350 0.000 0.000 0.268 39 T C 2.315 177.041 174.700 0.044 0.000 1.037 39 T CA 1.706 63.825 62.100 0.032 0.000 1.144 39 T CB -0.258 68.636 68.868 0.043 0.000 0.864 39 T HN 0.716 nan 8.240 nan 0.000 0.444 40 N N 1.337 120.053 118.700 0.027 0.000 2.025 40 N HA -0.181 4.559 4.740 0.000 0.000 0.194 40 N C 1.793 177.316 175.510 0.021 0.000 1.044 40 N CA 1.800 54.862 53.050 0.020 0.000 0.851 40 N CB -0.152 38.339 38.487 0.007 0.000 1.036 40 N HN 0.543 nan 8.380 nan 0.000 0.422 41 E N -0.669 119.540 120.200 0.015 0.000 2.106 41 E HA -0.089 4.261 4.350 0.000 0.000 0.192 41 E C 1.886 178.495 176.600 0.014 0.000 0.984 41 E CA 1.401 57.809 56.400 0.012 0.000 0.806 41 E CB -0.100 29.605 29.700 0.009 0.000 0.750 41 E HN 0.465 nan 8.360 nan 0.000 0.458 42 T N 0.652 115.215 114.554 0.014 0.000 2.720 42 T HA -0.143 4.207 4.350 0.000 0.000 0.268 42 T C 2.008 176.715 174.700 0.011 0.000 1.037 42 T CA 1.760 63.864 62.100 0.007 0.000 1.144 42 T CB -0.416 68.449 68.868 -0.004 0.000 0.864 42 T HN 0.200 nan 8.240 nan 0.000 0.444 43 T N 1.807 116.384 114.554 0.039 0.000 2.867 43 T HA -0.016 4.334 4.350 0.000 0.000 0.268 43 T C 1.965 176.689 174.700 0.040 0.000 1.057 43 T CA 0.688 62.828 62.100 0.068 0.000 1.136 43 T CB -0.054 68.912 68.868 0.163 0.000 0.874 43 T HN 0.160 nan 8.240 nan 0.000 0.466 44 K N 1.286 121.703 120.400 0.027 0.000 2.211 44 K HA 0.202 4.522 4.320 0.000 0.000 0.203 44 K C 2.432 179.040 176.600 0.013 0.000 1.050 44 K CA 0.876 57.172 56.287 0.016 0.000 0.945 44 K CB -0.458 32.048 32.500 0.011 0.000 0.732 44 K HN 0.386 nan 8.250 nan 0.000 0.451 45 A N 0.535 123.362 122.820 0.012 0.000 1.898 45 A HA -0.065 4.255 4.320 0.000 0.000 0.214 45 A C 2.321 179.911 177.584 0.009 0.000 1.183 45 A CA 1.090 53.132 52.037 0.009 0.000 0.622 45 A CB -0.321 18.683 19.000 0.007 0.000 0.824 45 A HN 0.049 nan 8.150 nan 0.000 0.444 46 V N 0.007 119.926 119.914 0.008 0.000 2.453 46 V HA -0.203 3.917 4.120 0.000 0.000 0.247 46 V C 2.403 178.504 176.094 0.011 0.000 1.048 46 V CA 2.027 64.331 62.300 0.007 0.000 1.049 46 V CB -0.704 31.116 31.823 -0.005 0.000 0.672 46 V HN 0.724 nan 8.190 nan 0.000 0.457 47 E N 0.475 120.683 120.200 0.014 0.000 2.072 47 E HA -0.209 4.141 4.350 0.000 0.000 0.191 47 E C 2.445 179.051 176.600 0.011 0.000 0.985 47 E CA 1.144 57.553 56.400 0.014 0.000 0.801 47 E CB 0.019 29.728 29.700 0.015 0.000 0.750 47 E HN 0.526 nan 8.360 nan 0.000 0.452 48 R N -1.217 119.289 120.500 0.010 0.000 2.153 48 R HA 0.017 4.357 4.340 0.000 0.000 0.218 48 R C 1.459 177.764 176.300 0.009 0.000 1.072 48 R CA 0.718 56.823 56.100 0.008 0.000 0.990 48 R CB 0.214 30.518 30.300 0.007 0.000 0.889 48 R HN 0.350 nan 8.270 nan 0.000 0.452 49 G N 0.445 109.251 108.800 0.010 0.000 2.141 49 G HA2 -0.285 3.675 3.960 0.000 0.000 0.231 49 G HA3 -0.285 3.675 3.960 0.000 0.000 0.231 49 G C 0.612 175.518 174.900 0.010 0.000 0.984 49 G CA 0.235 45.341 45.100 0.011 0.000 0.660 49 G HN 0.364 nan 8.290 nan 0.000 0.525 50 Q N -0.166 119.640 119.800 0.009 0.000 2.331 50 Q HA 0.455 4.795 4.340 0.000 0.000 0.203 50 Q C 1.730 177.736 176.000 0.009 0.000 0.944 50 Q CA 0.676 56.483 55.803 0.008 0.000 0.892 50 Q CB 0.255 28.997 28.738 0.007 0.000 0.983 50 Q HN 0.856 nan 8.270 nan 0.000 0.482 51 A N 1.077 123.903 122.820 0.011 0.000 2.425 51 A HA 0.106 4.426 4.320 0.000 0.000 0.249 51 A C 0.654 178.247 177.584 0.015 0.000 1.084 51 A CA -0.135 51.909 52.037 0.012 0.000 0.781 51 A CB 0.462 19.469 19.000 0.012 0.000 1.019 51 A HN 0.024 nan 8.150 nan 0.000 0.490 52 K N 0.550 120.959 120.400 0.015 0.000 2.344 52 K HA 0.262 4.583 4.320 0.000 0.000 0.200 52 K C -0.513 176.099 176.600 0.020 0.000 1.132 52 K CA 0.404 56.700 56.287 0.015 0.000 0.935 52 K CB 0.054 32.560 32.500 0.010 0.000 1.089 52 K HN 0.535 nan 8.250 nan 0.000 0.496 53 L N 0.807 122.043 121.223 0.021 0.000 2.455 53 L HA 0.377 4.717 4.340 0.000 0.000 0.264 53 L C -1.640 175.248 176.870 0.031 0.000 0.968 53 L CA -0.762 54.095 54.840 0.028 0.000 0.827 53 L CB 2.377 44.447 42.059 0.018 0.000 1.317 53 L HN -0.245 nan 8.230 nan 0.000 0.407 54 V N 5.595 125.539 119.914 0.050 0.000 2.459 54 V HA 0.544 4.664 4.120 0.000 0.000 0.295 54 V C -0.404 175.704 176.094 0.024 0.000 1.029 54 V CA -0.393 61.925 62.300 0.031 0.000 0.874 54 V CB 1.626 33.460 31.823 0.018 0.000 0.985 54 V HN 0.561 nan 8.190 nan 0.000 0.438 55 I N 6.063 126.636 120.570 0.004 0.000 2.378 55 I HA 0.526 4.696 4.170 0.000 0.000 0.291 55 I C -0.329 175.786 176.117 -0.004 0.000 0.992 55 I CA 0.016 61.318 61.300 0.003 0.000 1.154 55 I CB 1.444 39.456 38.000 0.020 0.000 1.315 55 I HN 0.399 nan 8.210 nan 0.000 0.448 56 I N 5.106 125.669 120.570 -0.011 0.000 2.433 56 I HA 0.680 4.850 4.170 0.000 0.000 0.292 56 I C 0.227 176.451 176.117 0.179 0.000 1.001 56 I CA -0.864 60.471 61.300 0.058 0.000 1.119 56 I CB 1.859 39.871 38.000 0.021 0.000 1.289 56 I HN 0.626 nan 8.210 nan 0.000 0.438 57 A N 4.623 127.549 122.820 0.175 0.000 2.388 57 A HA 0.308 4.628 4.320 0.000 0.000 0.257 57 A C 0.767 178.509 177.584 0.264 0.000 1.095 57 A CA -0.178 51.966 52.037 0.177 0.000 0.791 57 A CB 0.343 19.413 19.000 0.117 0.000 1.029 57 A HN 0.900 nan 8.150 nan 0.000 0.489 58 E N 0.411 120.713 120.200 0.171 0.000 2.250 58 E HA -0.080 4.270 4.350 0.000 0.000 0.192 58 E C -0.333 176.334 176.600 0.112 0.000 0.986 58 E CA 0.760 57.206 56.400 0.076 0.000 0.849 58 E CB 0.168 29.837 29.700 -0.053 0.000 0.797 58 E HN 0.849 nan 8.360 nan 0.000 0.482 59 D N 0.956 121.420 120.400 0.106 0.000 3.139 59 D HA 0.069 4.709 4.640 0.000 0.000 0.268 59 D C -0.388 175.970 176.300 0.097 0.000 1.322 59 D CA -0.271 53.780 54.000 0.086 0.000 0.940 59 D CB 0.162 40.990 40.800 0.047 0.000 1.050 59 D HN -0.213 nan 8.370 nan 0.000 0.503 60 V N 0.484 120.483 119.914 0.142 0.000 2.427 60 V HA 0.350 4.470 4.120 0.000 0.000 0.286 60 V C 0.081 176.208 176.094 0.054 0.000 1.034 60 V CA -0.613 61.734 62.300 0.079 0.000 0.893 60 V CB 1.455 33.303 31.823 0.042 0.000 0.982 60 V HN 0.225 nan 8.190 nan 0.000 0.452 61 Q N 4.062 123.879 119.800 0.027 0.000 2.292 61 Q HA 0.501 4.841 4.340 0.000 0.000 0.270 61 Q C -2.563 173.438 176.000 0.001 0.000 1.024 61 Q CA -1.638 54.175 55.803 0.017 0.000 0.768 61 Q CB 2.599 31.350 28.738 0.023 0.000 1.250 61 Q HN 0.624 nan 8.270 nan 0.000 0.447 62 P HA 0.090 nan 4.420 nan 0.000 0.275 62 P C -0.150 177.124 177.300 -0.043 0.000 1.227 62 P CA -0.243 62.849 63.100 -0.014 0.000 0.781 62 P CB 0.849 32.539 31.700 -0.017 0.000 0.906 63 E N 0.694 120.870 120.200 -0.040 0.000 2.273 63 E HA -0.230 4.120 4.350 0.000 0.000 0.198 63 E C 0.996 177.420 176.600 -0.293 0.000 1.002 63 E CA 1.119 57.432 56.400 -0.144 0.000 0.828 63 E CB -0.092 29.620 29.700 0.021 0.000 0.747 63 E HN 0.546 nan 8.360 nan 0.000 0.491 64 E N 0.387 120.500 120.200 -0.145 0.000 2.338 64 E HA -0.111 4.239 4.350 0.000 0.000 0.197 64 E C 1.646 178.191 176.600 -0.093 0.000 1.007 64 E CA 0.504 56.836 56.400 -0.113 0.000 0.849 64 E CB -0.064 29.603 29.700 -0.055 0.000 0.774 64 E HN 0.368 nan 8.360 nan 0.000 0.506 65 I N -0.137 120.373 120.570 -0.100 0.000 2.493 65 I HA -0.182 3.988 4.170 0.000 0.000 0.254 65 I C 1.736 177.873 176.117 0.032 0.000 1.160 65 I CA 0.875 62.151 61.300 -0.039 0.000 1.445 65 I CB -0.069 37.907 38.000 -0.040 0.000 1.086 65 I HN 0.093 nan 8.210 nan 0.000 0.433 66 V N -3.063 116.785 119.914 -0.110 0.000 3.477 66 V HA 0.431 4.551 4.120 0.000 0.000 0.297 66 V C 2.033 177.966 176.094 -0.268 0.000 1.433 66 V CA 0.375 62.575 62.300 -0.167 0.000 1.052 66 V CB -0.100 31.612 31.823 -0.185 0.000 0.895 66 V HN 0.163 nan 8.190 nan 0.000 0.438 67 A N 1.598 124.289 122.820 -0.215 0.000 2.178 67 A HA -0.145 4.175 4.320 0.000 0.000 0.218 67 A C 2.055 179.608 177.584 -0.051 0.000 1.157 67 A CA 1.642 53.593 52.037 -0.143 0.000 0.689 67 A CB -0.945 17.991 19.000 -0.106 0.000 0.787 67 A HN 0.939 nan 8.150 nan 0.000 0.465 68 H N -1.017 117.998 119.070 -0.093 0.000 2.482 68 H HA 0.129 4.685 4.556 0.000 0.000 0.286 68 H C 1.703 176.974 175.328 -0.095 0.000 1.017 68 H CA 0.931 56.935 56.048 -0.074 0.000 1.322 68 H CB -0.680 29.043 29.762 -0.065 0.000 1.426 68 H HN 0.427 nan 8.280 nan 0.000 0.546 69 L N 0.917 121.697 121.223 -0.738 0.000 2.017 69 L HA -0.069 4.271 4.340 0.000 0.000 0.208 69 L C -0.259 176.329 176.870 -0.470 0.000 1.073 69 L CA 1.347 55.841 54.840 -0.578 0.000 0.745 69 L CB -1.514 40.210 42.059 -0.558 0.000 0.894 69 L HN 0.295 nan 8.230 nan 0.000 0.432 70 P HA -0.164 nan 4.420 nan 0.000 0.216 70 P C 1.721 178.819 177.300 -0.336 0.000 1.150 70 P CA 1.413 64.056 63.100 -0.762 0.000 0.837 70 P CB 0.077 31.557 31.700 -0.367 0.000 0.786 71 L N -2.047 119.086 121.223 -0.150 0.000 2.558 71 L HA 0.067 4.407 4.340 0.000 0.000 0.225 71 L C 2.156 179.008 176.870 -0.031 0.000 1.128 71 L CA 0.319 55.137 54.840 -0.038 0.000 0.868 71 L CB -0.291 41.771 42.059 0.004 0.000 1.006 71 L HN -0.013 nan 8.230 nan 0.000 0.454 72 L N -1.573 119.605 121.223 -0.076 0.000 2.221 72 L HA -0.105 4.235 4.340 0.000 0.000 0.202 72 L C 2.313 179.161 176.870 -0.036 0.000 1.074 72 L CA 0.596 55.414 54.840 -0.037 0.000 0.795 72 L CB 0.117 42.159 42.059 -0.028 0.000 0.960 72 L HN 0.298 nan 8.230 nan 0.000 0.458 73 C N -0.001 119.245 119.300 -0.088 0.000 2.446 73 C HA -0.089 4.371 4.460 0.000 0.000 0.279 73 C C 2.138 177.180 174.990 0.086 0.000 1.366 73 C CA 0.271 59.282 59.018 -0.012 0.000 1.763 73 C CB -0.829 26.884 27.740 -0.045 0.000 1.929 73 C HN 0.552 nan 8.230 nan 0.000 0.509 74 D N 0.585 121.041 120.400 0.092 0.000 2.224 74 D HA -0.092 4.548 4.640 0.000 0.000 0.205 74 D C 2.082 178.425 176.300 0.072 0.000 0.965 74 D CA 1.082 55.157 54.000 0.124 0.000 0.852 74 D CB -0.261 40.620 40.800 0.135 0.000 0.947 74 D HN 0.509 nan 8.370 nan 0.000 0.494 75 E N 0.365 120.593 120.200 0.047 0.000 2.112 75 E HA -0.035 4.315 4.350 0.000 0.000 0.190 75 E C 1.196 177.815 176.600 0.032 0.000 0.979 75 E CA 0.852 57.273 56.400 0.035 0.000 0.814 75 E CB 0.284 30.000 29.700 0.026 0.000 0.762 75 E HN -0.115 nan 8.360 nan 0.000 0.460 76 K N 0.578 120.997 120.400 0.032 0.000 2.410 76 K HA 0.122 4.442 4.320 0.000 0.000 0.200 76 K C -0.483 176.138 176.600 0.034 0.000 1.023 76 K CA -0.011 56.293 56.287 0.028 0.000 1.149 76 K CB 0.431 32.944 32.500 0.022 0.000 0.859 76 K HN 0.066 nan 8.250 nan 0.000 0.514 77 K N 0.827 121.255 120.400 0.046 0.000 3.257 77 K HA -0.177 4.143 4.320 0.000 0.000 0.270 77 K C -0.628 176.001 176.600 0.050 0.000 0.984 77 K CA 0.496 56.812 56.287 0.047 0.000 0.739 77 K CB -1.511 31.007 32.500 0.031 0.000 1.351 77 K HN 0.204 nan 8.250 nan 0.000 0.463 78 I N 1.187 121.802 120.570 0.075 0.000 2.418 78 I HA 0.284 4.454 4.170 0.000 0.000 0.287 78 I C -1.866 174.335 176.117 0.141 0.000 1.008 78 I CA -2.410 58.937 61.300 0.078 0.000 1.104 78 I CB 1.700 39.737 38.000 0.061 0.000 1.264 78 I HN -0.079 nan 8.210 nan 0.000 0.438 79 P HA 0.150 nan 4.420 nan 0.000 0.272 79 P C -1.635 175.747 177.300 0.136 0.000 1.240 79 P CA 0.122 63.247 63.100 0.043 0.000 0.791 79 P CB 0.463 32.135 31.700 -0.047 0.000 0.978 80 Y N -2.022 118.287 120.300 0.014 0.000 2.513 80 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 80 Y C -1.397 174.500 175.900 -0.005 0.000 1.055 80 Y CA -1.403 56.673 58.100 -0.040 0.000 1.020 80 Y CB 0.887 39.279 38.460 -0.113 0.000 1.301 80 Y HN 0.097 nan 8.280 nan 0.000 0.453 81 V N 2.340 122.264 119.914 0.016 0.000 2.823 81 V HA 0.452 4.572 4.120 0.000 0.000 0.312 81 V C -1.147 174.882 176.094 -0.109 0.000 1.072 81 V CA -1.247 61.064 62.300 0.019 0.000 0.937 81 V CB 1.867 33.733 31.823 0.071 0.000 1.013 81 V HN 0.794 nan 8.190 nan 0.000 0.430 82 Y N 1.822 122.190 120.300 0.113 0.000 2.334 82 Y HA 0.656 5.206 4.550 0.000 0.000 0.328 82 Y C 0.316 176.240 175.900 0.041 0.000 1.130 82 Y CA -0.802 57.321 58.100 0.039 0.000 1.163 82 Y CB 1.877 40.294 38.460 -0.070 0.000 1.207 82 Y HN 0.535 nan 8.280 nan 0.000 0.471 83 V N -0.692 119.336 119.914 0.191 0.000 2.581 83 V HA 0.386 4.506 4.120 0.000 0.000 0.303 83 V C 0.565 176.716 176.094 0.096 0.000 1.041 83 V CA -0.508 61.863 62.300 0.118 0.000 0.907 83 V CB 1.506 33.379 31.823 0.083 0.000 0.994 83 V HN 0.902 nan 8.190 nan 0.000 0.442 84 S N 1.686 117.423 115.700 0.062 0.000 2.447 84 S HA 0.013 4.483 4.470 0.000 0.000 0.233 84 S C 0.915 175.536 174.600 0.035 0.000 1.006 84 S CA 0.906 59.127 58.200 0.035 0.000 0.957 84 S CB -0.162 63.051 63.200 0.022 0.000 0.773 84 S HN 1.183 nan 8.310 nan 0.000 0.507 85 S N 0.492 116.218 115.700 0.044 0.000 2.549 85 S HA 0.491 4.961 4.470 0.000 0.000 0.280 85 S C 0.384 175.012 174.600 0.047 0.000 1.109 85 S CA -0.821 57.403 58.200 0.040 0.000 0.905 85 S CB 1.710 64.928 63.200 0.029 0.000 1.081 85 S HN 0.461 nan 8.310 nan 0.000 0.477 86 K N 2.434 122.861 120.400 0.045 0.000 2.262 86 K HA 0.244 4.564 4.320 0.000 0.000 0.200 86 K C 1.603 178.222 176.600 0.032 0.000 1.049 86 K CA 0.389 56.703 56.287 0.044 0.000 0.979 86 K CB -0.165 32.362 32.500 0.046 0.000 0.773 86 K HN 0.358 nan 8.250 nan 0.000 0.474 87 K N 1.338 121.755 120.400 0.027 0.000 2.155 87 K HA 0.072 4.392 4.320 0.000 0.000 0.203 87 K C 1.920 178.532 176.600 0.021 0.000 1.052 87 K CA 1.167 57.466 56.287 0.022 0.000 0.948 87 K CB -0.189 32.322 32.500 0.018 0.000 0.728 87 K HN 0.286 nan 8.250 nan 0.000 0.448 88 A N -0.131 122.703 122.820 0.024 0.000 2.119 88 A HA 0.030 4.350 4.320 0.000 0.000 0.216 88 A C 1.848 179.446 177.584 0.025 0.000 1.152 88 A CA 0.767 52.817 52.037 0.023 0.000 0.708 88 A CB -0.282 18.732 19.000 0.024 0.000 0.805 88 A HN 0.323 nan 8.150 nan 0.000 0.460 89 L N -0.918 120.322 121.223 0.028 0.000 2.307 89 L HA 0.248 4.588 4.340 0.000 0.000 0.211 89 L C 2.252 179.136 176.870 0.023 0.000 1.099 89 L CA 1.539 56.396 54.840 0.029 0.000 0.816 89 L CB -0.525 41.556 42.059 0.036 0.000 0.952 89 L HN 0.264 nan 8.230 nan 0.000 0.455 90 G N -0.977 107.836 108.800 0.022 0.000 2.414 90 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 90 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 90 G C 1.407 176.316 174.900 0.015 0.000 1.188 90 G CA 0.607 45.718 45.100 0.018 0.000 0.783 90 G HN 0.446 nan 8.290 nan 0.000 0.537 91 E N 0.460 120.669 120.200 0.015 0.000 2.204 91 E HA 0.061 4.411 4.350 0.000 0.000 0.194 91 E C 2.795 179.402 176.600 0.012 0.000 0.989 91 E CA 0.492 56.900 56.400 0.012 0.000 0.824 91 E CB -0.065 29.642 29.700 0.012 0.000 0.756 91 E HN 0.411 nan 8.360 nan 0.000 0.477 92 A N 0.336 123.165 122.820 0.014 0.000 1.969 92 A HA -0.137 4.183 4.320 0.000 0.000 0.218 92 A C 2.027 179.619 177.584 0.013 0.000 1.169 92 A CA 0.711 52.756 52.037 0.014 0.000 0.635 92 A CB -0.316 18.694 19.000 0.017 0.000 0.810 92 A HN 0.325 nan 8.150 nan 0.000 0.445 93 C N -0.288 119.020 119.300 0.013 0.000 2.578 93 C HA 0.443 4.903 4.460 0.000 0.000 0.285 93 C C 1.747 176.742 174.990 0.010 0.000 1.297 93 C CA 0.077 59.102 59.018 0.012 0.000 1.690 93 C CB -1.613 26.134 27.740 0.013 0.000 1.773 93 C HN 1.024 nan 8.230 nan 0.000 0.594 94 G N 1.139 109.945 108.800 0.010 0.000 2.246 94 G HA2 -0.226 3.734 3.960 0.000 0.000 0.273 94 G HA3 -0.226 3.734 3.960 0.000 0.000 0.273 94 G C -0.283 174.621 174.900 0.008 0.000 1.055 94 G CA 0.123 45.228 45.100 0.008 0.000 0.851 94 G HN 0.553 nan 8.290 nan 0.000 0.500 95 L N -1.943 119.285 121.223 0.009 0.000 2.301 95 L HA 0.539 4.879 4.340 0.000 0.000 0.264 95 L C 1.225 178.100 176.870 0.008 0.000 1.016 95 L CA -1.077 53.768 54.840 0.008 0.000 0.821 95 L CB 1.673 43.738 42.059 0.009 0.000 1.346 95 L HN 0.093 nan 8.230 nan 0.000 0.429 96 Q N -0.028 119.776 119.800 0.008 0.000 2.356 96 Q HA 0.198 4.538 4.340 0.000 0.000 0.205 96 Q C -0.389 175.616 176.000 0.008 0.000 0.901 96 Q CA 0.169 55.977 55.803 0.007 0.000 0.938 96 Q CB 1.022 29.763 28.738 0.006 0.000 1.081 96 Q HN 0.460 nan 8.270 nan 0.000 0.517 97 V N -0.281 119.638 119.914 0.009 0.000 3.103 97 V HA 0.665 4.785 4.120 0.000 0.000 0.318 97 V C -0.245 175.856 176.094 0.012 0.000 1.114 97 V CA -1.319 60.987 62.300 0.009 0.000 1.020 97 V CB 1.597 33.425 31.823 0.008 0.000 1.085 97 V HN 0.075 nan 8.190 nan 0.000 0.446 98 A N 0.614 123.442 122.820 0.013 0.000 2.354 98 A HA 0.658 4.978 4.320 0.000 0.000 0.269 98 A C 0.119 177.713 177.584 0.017 0.000 1.109 98 A CA -0.046 52.002 52.037 0.017 0.000 0.800 98 A CB 0.775 19.786 19.000 0.019 0.000 1.045 98 A HN 0.892 nan 8.150 nan 0.000 0.489 99 T N 0.303 114.869 114.554 0.021 0.000 2.888 99 T HA 0.547 4.897 4.350 0.000 0.000 0.284 99 T C 0.935 175.652 174.700 0.028 0.000 1.017 99 T CA 0.188 62.300 62.100 0.021 0.000 1.022 99 T CB 1.362 70.241 68.868 0.019 0.000 1.013 99 T HN 1.012 nan 8.240 nan 0.000 0.465 100 A N 2.991 125.826 122.820 0.025 0.000 1.943 100 A HA 0.440 4.760 4.320 0.000 0.000 0.213 100 A C 0.919 178.523 177.584 0.033 0.000 1.181 100 A CA 0.793 52.849 52.037 0.031 0.000 0.653 100 A CB -0.204 18.806 19.000 0.017 0.000 0.833 100 A HN 1.143 nan 8.150 nan 0.000 0.451 101 S N -2.368 113.343 115.700 0.019 0.000 2.541 101 S HA 0.777 5.247 4.470 0.000 0.000 0.271 101 S C -0.709 173.895 174.600 0.007 0.000 1.133 101 S CA -0.095 58.110 58.200 0.008 0.000 0.876 101 S CB 1.515 64.704 63.200 -0.018 0.000 1.105 101 S HN 1.390 nan 8.310 nan 0.000 0.470 102 A N 0.799 123.622 122.820 0.006 0.000 2.475 102 A HA 1.008 5.328 4.320 0.000 0.000 0.301 102 A C -0.478 177.109 177.584 0.004 0.000 1.059 102 A CA -0.597 51.444 52.037 0.007 0.000 0.710 102 A CB 1.475 20.483 19.000 0.013 0.000 1.288 102 A HN 1.992 nan 8.150 nan 0.000 0.408 103 A N 1.117 123.940 122.820 0.006 0.000 2.435 103 A HA 0.793 5.113 4.320 0.000 0.000 0.304 103 A C -0.943 176.646 177.584 0.009 0.000 1.064 103 A CA -0.434 51.607 52.037 0.006 0.000 0.727 103 A CB 0.805 19.808 19.000 0.004 0.000 1.284 103 A HN 0.768 nan 8.150 nan 0.000 0.415 104 I N 2.625 123.201 120.570 0.010 0.000 2.378 104 I HA 0.309 4.479 4.170 0.000 0.000 0.291 104 I C 0.350 176.473 176.117 0.009 0.000 0.992 104 I CA -0.263 61.042 61.300 0.009 0.000 1.154 104 I CB 1.542 39.548 38.000 0.010 0.000 1.315 104 I HN 0.688 nan 8.210 nan 0.000 0.448 105 L N 3.870 125.098 121.223 0.007 0.000 2.433 105 L HA 0.338 4.678 4.340 0.000 0.000 0.200 105 L C 0.289 177.163 176.870 0.006 0.000 1.059 105 L CA 0.312 55.156 54.840 0.007 0.000 0.835 105 L CB 0.056 42.119 42.059 0.006 0.000 1.076 105 L HN 0.526 nan 8.230 nan 0.000 0.481 106 E N 0.574 120.778 120.200 0.005 0.000 2.185 106 E HA 0.199 4.549 4.350 0.000 0.000 0.261 106 E C -1.958 174.645 176.600 0.005 0.000 0.879 106 E CA -1.740 54.663 56.400 0.005 0.000 0.756 106 E CB 2.178 31.880 29.700 0.004 0.000 1.152 106 E HN -0.063 nan 8.360 nan 0.000 0.416 107 P HA -0.104 nan 4.420 nan 0.000 0.217 107 P C 0.904 178.206 177.300 0.004 0.000 1.151 107 P CA 1.304 64.406 63.100 0.004 0.000 0.828 107 P CB 0.312 32.013 31.700 0.003 0.000 0.788 108 G N 0.204 109.006 108.800 0.003 0.000 2.595 108 G HA2 -0.362 3.598 3.960 0.000 0.000 0.297 108 G HA3 -0.362 3.598 3.960 0.000 0.000 0.297 108 G C 0.931 175.832 174.900 0.002 0.000 1.181 108 G CA 0.453 45.555 45.100 0.003 0.000 0.963 108 G HN 0.330 nan 8.290 nan 0.000 0.541 109 E N 1.496 121.697 120.200 0.003 0.000 2.489 109 E HA 0.433 4.783 4.350 0.000 0.000 0.193 109 E C 1.627 178.229 176.600 0.002 0.000 1.057 109 E CA 0.474 56.875 56.400 0.002 0.000 0.866 109 E CB 0.228 29.930 29.700 0.002 0.000 0.916 109 E HN 0.712 nan 8.360 nan 0.000 0.500 110 A N 0.846 123.667 122.820 0.002 0.000 2.827 110 A HA 0.172 4.492 4.320 0.000 0.000 0.300 110 A C 1.131 178.716 177.584 0.001 0.000 1.237 110 A CA -0.335 51.704 52.037 0.002 0.000 0.964 110 A CB 0.070 19.073 19.000 0.004 0.000 1.143 110 A HN -0.023 nan 8.150 nan 0.000 0.554 111 K N -0.015 120.385 120.400 0.001 0.000 2.062 111 K HA -0.092 4.228 4.320 0.000 0.000 0.205 111 K C 0.626 177.224 176.600 -0.002 0.000 1.051 111 K CA 1.419 57.706 56.287 -0.000 0.000 0.941 111 K CB 0.058 32.557 32.500 -0.000 0.000 0.719 111 K HN 0.375 nan 8.250 nan 0.000 0.440 112 D N 0.719 121.118 120.400 -0.002 0.000 2.234 112 D HA -0.084 4.556 4.640 0.000 0.000 0.205 112 D C 1.744 178.042 176.300 -0.004 0.000 0.962 112 D CA 0.563 54.560 54.000 -0.004 0.000 0.855 112 D CB 0.136 40.934 40.800 -0.003 0.000 0.951 112 D HN 0.006 nan 8.370 nan 0.000 0.500 113 L N 0.344 121.565 121.223 -0.002 0.000 2.179 113 L HA -0.048 4.292 4.340 0.000 0.000 0.208 113 L C 2.130 178.999 176.870 -0.003 0.000 1.096 113 L CA 0.986 55.825 54.840 -0.002 0.000 0.779 113 L CB -0.135 41.924 42.059 0.001 0.000 0.922 113 L HN -0.174 nan 8.230 nan 0.000 0.443 114 V N -0.683 119.230 119.914 -0.003 0.000 2.379 114 V HA -0.203 3.917 4.120 0.000 0.000 0.245 114 V C 2.051 178.140 176.094 -0.009 0.000 1.044 114 V CA 1.659 63.957 62.300 -0.004 0.000 1.036 114 V CB -0.557 31.266 31.823 -0.001 0.000 0.664 114 V HN 0.395 nan 8.190 nan 0.000 0.453 115 D N -0.393 120.001 120.400 -0.009 0.000 2.263 115 D HA -0.179 4.462 4.640 0.000 0.000 0.208 115 D C 2.117 178.406 176.300 -0.018 0.000 0.971 115 D CA 1.084 55.076 54.000 -0.013 0.000 0.867 115 D CB 0.109 40.903 40.800 -0.010 0.000 0.929 115 D HN 0.572 nan 8.370 nan 0.000 0.492 116 E N 0.098 120.289 120.200 -0.016 0.000 2.112 116 E HA -0.058 4.292 4.350 0.000 0.000 0.190 116 E C 2.268 178.853 176.600 -0.025 0.000 0.979 116 E CA 0.148 56.537 56.400 -0.019 0.000 0.814 116 E CB 0.189 29.881 29.700 -0.013 0.000 0.762 116 E HN 0.217 nan 8.360 nan 0.000 0.460 117 I N 1.620 122.177 120.570 -0.021 0.000 2.202 117 I HA -0.247 3.923 4.170 0.000 0.000 0.242 117 I C 2.552 178.642 176.117 -0.045 0.000 1.091 117 I CA 0.927 62.212 61.300 -0.026 0.000 1.368 117 I CB -0.307 37.686 38.000 -0.012 0.000 1.058 117 I HN 0.257 nan 8.210 nan 0.000 0.410 118 I N -1.116 119.428 120.570 -0.042 0.000 2.614 118 I HA -0.204 3.966 4.170 0.000 0.000 0.258 118 I C 1.924 177.998 176.117 -0.073 0.000 1.189 118 I CA 1.595 62.860 61.300 -0.057 0.000 1.462 118 I CB -0.423 37.554 38.000 -0.038 0.000 1.092 118 I HN 0.072 nan 8.210 nan 0.000 0.442 119 K N 0.606 120.970 120.400 -0.061 0.000 2.367 119 K HA 0.191 4.511 4.320 0.000 0.000 0.194 119 K C 1.964 178.519 176.600 -0.075 0.000 1.027 119 K CA 0.075 56.324 56.287 -0.063 0.000 1.075 119 K CB 0.244 32.718 32.500 -0.044 0.000 0.845 119 K HN 0.310 nan 8.250 nan 0.000 0.529 120 R N 0.361 120.813 120.500 -0.080 0.000 2.223 120 R HA -0.003 4.337 4.340 0.000 0.000 0.198 120 R C 2.081 178.298 176.300 -0.137 0.000 0.984 120 R CA 0.693 56.742 56.100 -0.085 0.000 1.018 120 R CB 0.294 30.559 30.300 -0.058 0.000 0.945 120 R HN 0.065 nan 8.270 nan 0.000 0.479 121 V N -1.586 118.218 119.914 -0.183 0.000 3.052 121 V HA 0.028 4.148 4.120 0.000 0.000 0.254 121 V C 1.303 177.158 176.094 -0.398 0.000 1.100 121 V CA 1.056 63.154 62.300 -0.336 0.000 1.112 121 V CB -0.290 31.323 31.823 -0.350 0.000 0.738 121 V HN 0.110 nan 8.190 nan 0.000 0.469 122 N N 1.074 119.623 118.700 -0.252 0.000 2.459 122 N HA -0.072 4.668 4.740 0.000 0.000 0.181 122 N C 1.714 177.120 175.510 -0.173 0.000 1.046 122 N CA 1.235 54.161 53.050 -0.205 0.000 0.904 122 N CB -0.076 38.333 38.487 -0.131 0.000 0.964 122 N HN 0.606 nan 8.380 nan 0.000 0.444 123 E N 0.609 120.711 120.200 -0.164 0.000 2.122 123 E HA 0.030 4.380 4.350 0.000 0.000 0.190 123 E C 1.987 178.509 176.600 -0.130 0.000 0.977 123 E CA 0.361 56.689 56.400 -0.120 0.000 0.820 123 E CB -0.032 29.613 29.700 -0.091 0.000 0.770 123 E HN 0.558 nan 8.360 nan 0.000 0.462 124 I N -1.683 118.773 120.570 -0.191 0.000 3.428 124 I HA 0.071 4.241 4.170 0.000 0.000 0.286 124 I C 1.970 177.967 176.117 -0.200 0.000 1.287 124 I CA 0.353 61.549 61.300 -0.174 0.000 1.396 124 I CB -0.008 37.892 38.000 -0.167 0.000 1.062 124 I HN -0.164 nan 8.210 nan 0.000 0.471 125 K N 1.980 122.215 120.400 -0.276 0.000 2.005 125 K HA 0.134 4.454 4.320 0.000 0.000 0.206 125 K C 1.390 177.956 176.600 -0.057 0.000 1.044 125 K CA 1.101 57.277 56.287 -0.184 0.000 0.942 125 K CB -0.229 32.135 32.500 -0.226 0.000 0.727 125 K HN 0.491 nan 8.250 nan 0.000 0.439 126 G N 0.000 108.761 108.800 -0.064 0.000 5.446 126 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 126 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925