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 3pla_1_C DATA FIRST_RESID 7 DATA SEQUENCE ASYVKFEVPQ DLADKVLEAV RKAKESGKIK KGTNETTKAV ERGQAKLVII DATA SEQUENCE AEDVQPEEIV AHLPLLCDEK KIPYVYVSSK KALGEACGLQ VATASAAILE DATA SEQUENCE PGEAKDLVDE IIKRVNEIKG KT 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 0.000 177.422 177.584 -0.270 0.000 1.274 7 A CA 0.000 51.887 52.037 -0.251 0.000 0.836 7 A CB 0.000 18.718 19.000 -0.470 0.000 0.831 8 S N -0.648 114.956 115.700 -0.161 0.000 2.502 8 S HA 0.049 4.519 4.470 -0.000 0.000 0.215 8 S C 1.234 175.808 174.600 -0.044 0.000 1.009 8 S CA 1.105 59.256 58.200 -0.082 0.000 0.908 8 S CB -0.607 62.595 63.200 0.003 0.000 0.801 8 S HN 1.661 nan 8.310 nan 0.000 0.505 9 Y N 1.118 121.384 120.300 -0.057 0.000 2.546 9 Y HA 0.568 5.118 4.550 -0.000 0.000 0.287 9 Y C 0.184 176.049 175.900 -0.057 0.000 1.158 9 Y CA -0.690 57.392 58.100 -0.029 0.000 1.307 9 Y CB -0.544 37.914 38.460 -0.004 0.000 1.036 9 Y HN 0.039 nan 8.280 nan 0.000 0.532 10 V N 2.826 122.371 119.914 -0.614 0.000 2.389 10 V HA 0.105 4.225 4.120 -0.000 0.000 0.264 10 V C 0.668 176.498 176.094 -0.439 0.000 1.049 10 V CA -0.345 61.417 62.300 -0.896 0.000 0.932 10 V CB 0.990 32.138 31.823 -1.125 0.000 1.011 10 V HN 0.170 nan 8.190 nan 0.000 0.475 11 K N 4.282 124.567 120.400 -0.191 0.000 2.076 11 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 11 K C 0.305 176.937 176.600 0.054 0.000 1.051 11 K CA 1.221 57.526 56.287 0.030 0.000 0.949 11 K CB 0.021 32.694 32.500 0.290 0.000 0.726 11 K HN 0.710 nan 8.250 nan 0.000 0.443 12 F N -1.701 118.307 119.950 0.097 0.000 2.691 12 F HA 0.626 5.153 4.527 -0.000 0.000 0.334 12 F C -0.622 175.180 175.800 0.003 0.000 1.107 12 F CA -1.755 56.269 58.000 0.040 0.000 0.991 12 F CB 0.849 39.877 39.000 0.047 0.000 1.400 12 F HN -0.363 nan 8.300 nan 0.000 0.503 13 E N 0.723 121.095 120.200 0.287 0.000 2.174 13 E HA 0.568 4.918 4.350 -0.000 0.000 0.282 13 E C -1.577 175.157 176.600 0.223 0.000 0.992 13 E CA -0.591 55.896 56.400 0.145 0.000 0.803 13 E CB 1.546 31.290 29.700 0.073 0.000 1.090 13 E HN 0.602 nan 8.360 nan 0.000 0.396 14 V N 7.102 127.115 119.914 0.165 0.000 2.328 14 V HA 0.383 4.503 4.120 -0.000 0.000 0.278 14 V C -2.027 174.119 176.094 0.087 0.000 1.021 14 V CA -1.774 60.627 62.300 0.168 0.000 0.838 14 V CB 0.988 32.931 31.823 0.200 0.000 0.999 14 V HN 0.752 nan 8.190 nan 0.000 0.447 15 P HA 0.248 nan 4.420 nan 0.000 0.271 15 P C 0.665 177.988 177.300 0.039 0.000 1.218 15 P CA -0.295 62.829 63.100 0.041 0.000 0.780 15 P CB 0.729 32.447 31.700 0.031 0.000 0.901 16 Q N 0.693 120.510 119.800 0.028 0.000 2.226 16 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 16 Q C 1.155 177.170 176.000 0.025 0.000 0.975 16 Q CA 1.343 57.161 55.803 0.026 0.000 0.866 16 Q CB -0.106 28.643 28.738 0.018 0.000 0.915 16 Q HN 0.556 nan 8.270 nan 0.000 0.440 17 D N 0.617 121.030 120.400 0.021 0.000 2.117 17 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 17 D C 1.885 178.198 176.300 0.021 0.000 0.987 17 D CA 0.816 54.826 54.000 0.018 0.000 0.829 17 D CB -0.240 40.568 40.800 0.013 0.000 0.961 17 D HN 0.181 nan 8.370 nan 0.000 0.460 18 L N 1.448 122.688 121.223 0.028 0.000 2.027 18 L HA -0.039 4.300 4.340 -0.000 0.000 0.206 18 L C 2.471 179.365 176.870 0.041 0.000 1.074 18 L CA 1.703 56.563 54.840 0.033 0.000 0.745 18 L CB -0.889 41.196 42.059 0.043 0.000 0.898 18 L HN 0.017 nan 8.230 nan 0.000 0.433 19 A N -0.850 122.000 122.820 0.049 0.000 1.948 19 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 19 A C 1.963 179.570 177.584 0.039 0.000 1.177 19 A CA 2.182 54.251 52.037 0.053 0.000 0.636 19 A CB -0.827 18.206 19.000 0.054 0.000 0.815 19 A HN 0.548 nan 8.150 nan 0.000 0.449 20 D N -0.636 119.782 120.400 0.030 0.000 2.162 20 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 20 D C 1.915 178.228 176.300 0.021 0.000 0.967 20 D CA 1.157 55.171 54.000 0.023 0.000 0.840 20 D CB -0.235 40.577 40.800 0.019 0.000 0.972 20 D HN 0.487 nan 8.370 nan 0.000 0.482 21 K N 0.247 120.659 120.400 0.020 0.000 2.211 21 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 21 K C 1.993 178.604 176.600 0.018 0.000 1.050 21 K CA 0.299 56.596 56.287 0.016 0.000 0.945 21 K CB 0.200 32.708 32.500 0.013 0.000 0.732 21 K HN -0.008 nan 8.250 nan 0.000 0.451 22 V N 1.638 121.567 119.914 0.024 0.000 2.244 22 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 22 V C 2.158 178.266 176.094 0.023 0.000 1.042 22 V CA 1.542 63.857 62.300 0.025 0.000 1.006 22 V CB -0.384 31.461 31.823 0.036 0.000 0.641 22 V HN 0.248 nan 8.190 nan 0.000 0.446 23 L N -0.307 120.931 121.223 0.025 0.000 2.081 23 L HA -0.240 4.099 4.340 -0.000 0.000 0.212 23 L C 2.641 179.521 176.870 0.017 0.000 1.080 23 L CA 1.740 56.593 54.840 0.023 0.000 0.754 23 L CB -0.624 41.449 42.059 0.024 0.000 0.893 23 L HN 0.411 nan 8.230 nan 0.000 0.433 24 E N -0.074 120.136 120.200 0.016 0.000 2.051 24 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 24 E C 2.293 178.900 176.600 0.011 0.000 0.991 24 E CA 1.300 57.707 56.400 0.012 0.000 0.799 24 E CB -0.094 29.613 29.700 0.011 0.000 0.748 24 E HN 0.514 nan 8.360 nan 0.000 0.449 25 A N 0.785 123.612 122.820 0.011 0.000 1.940 25 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 25 A C 2.458 180.048 177.584 0.010 0.000 1.176 25 A CA 1.518 53.561 52.037 0.010 0.000 0.631 25 A CB -0.644 18.362 19.000 0.010 0.000 0.814 25 A HN 0.151 nan 8.150 nan 0.000 0.446 26 V N -0.047 119.875 119.914 0.012 0.000 2.307 26 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 26 V C 2.556 178.657 176.094 0.011 0.000 1.045 26 V CA 2.161 64.468 62.300 0.012 0.000 1.024 26 V CB -0.964 30.869 31.823 0.015 0.000 0.651 26 V HN 0.519 nan 8.190 nan 0.000 0.449 27 R N 0.421 120.927 120.500 0.011 0.000 2.091 27 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 27 R C 2.412 178.717 176.300 0.008 0.000 1.136 27 R CA 1.528 57.633 56.100 0.009 0.000 0.959 27 R CB -0.389 29.917 30.300 0.010 0.000 0.856 27 R HN 0.518 nan 8.270 nan 0.000 0.437 28 K N 0.172 120.576 120.400 0.007 0.000 2.211 28 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 28 K C 2.034 178.637 176.600 0.006 0.000 1.050 28 K CA 1.200 57.491 56.287 0.006 0.000 0.945 28 K CB -0.030 32.474 32.500 0.006 0.000 0.732 28 K HN 0.160 nan 8.250 nan 0.000 0.451 29 A N 1.594 124.418 122.820 0.007 0.000 2.016 29 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 29 A C 1.845 179.433 177.584 0.006 0.000 1.162 29 A CA 1.117 53.158 52.037 0.006 0.000 0.662 29 A CB -0.098 18.907 19.000 0.007 0.000 0.812 29 A HN 0.142 nan 8.150 nan 0.000 0.450 30 K N 0.118 120.522 120.400 0.007 0.000 2.057 30 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 30 K C 1.936 178.540 176.600 0.005 0.000 1.050 30 K CA 1.674 57.965 56.287 0.006 0.000 0.935 30 K CB -0.117 32.387 32.500 0.007 0.000 0.715 30 K HN 0.623 nan 8.250 nan 0.000 0.439 31 E N -0.053 120.150 120.200 0.005 0.000 2.028 31 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 31 E C 1.982 178.585 176.600 0.004 0.000 0.984 31 E CA 1.689 58.092 56.400 0.005 0.000 0.800 31 E CB 0.057 29.760 29.700 0.005 0.000 0.758 31 E HN 0.323 nan 8.360 nan 0.000 0.448 32 S N -0.589 115.114 115.700 0.004 0.000 2.497 32 S HA 0.209 4.679 4.470 -0.000 0.000 0.218 32 S C 0.888 175.491 174.600 0.004 0.000 1.023 32 S CA 0.022 58.224 58.200 0.004 0.000 0.913 32 S CB 1.002 64.204 63.200 0.003 0.000 0.800 32 S HN 0.224 nan 8.310 nan 0.000 0.505 33 G N 0.757 109.559 108.800 0.004 0.000 3.211 33 G HA2 0.621 4.581 3.960 -0.000 0.000 0.167 33 G HA3 0.621 4.581 3.960 -0.000 0.000 0.167 33 G C -1.432 173.470 174.900 0.004 0.000 1.212 33 G CA -0.888 44.215 45.100 0.004 0.000 0.928 33 G HN 0.325 nan 8.290 nan 0.000 0.607 34 K N -0.010 120.393 120.400 0.005 0.000 2.507 34 K HA 0.542 4.862 4.320 -0.000 0.000 0.252 34 K C -1.060 175.543 176.600 0.006 0.000 0.943 34 K CA -0.663 55.627 56.287 0.005 0.000 0.808 34 K CB 1.429 33.932 32.500 0.005 0.000 1.142 34 K HN 0.513 nan 8.250 nan 0.000 0.426 35 I N -0.123 120.450 120.570 0.006 0.000 3.023 35 I HA 0.607 4.777 4.170 -0.000 0.000 0.312 35 I C -1.024 175.097 176.117 0.007 0.000 1.056 35 I CA -0.728 60.576 61.300 0.007 0.000 1.033 35 I CB 1.709 39.713 38.000 0.008 0.000 1.233 35 I HN 0.255 nan 8.210 nan 0.000 0.462 36 K N 2.657 123.061 120.400 0.007 0.000 2.324 36 K HA 0.484 4.804 4.320 -0.000 0.000 0.253 36 K C -1.347 175.258 176.600 0.008 0.000 0.932 36 K CA -0.675 55.617 56.287 0.007 0.000 0.799 36 K CB 2.209 34.713 32.500 0.007 0.000 1.154 36 K HN 0.819 nan 8.250 nan 0.000 0.425 37 K N 0.393 120.798 120.400 0.008 0.000 2.426 37 K HA 0.748 5.067 4.320 -0.000 0.000 0.254 37 K C -0.123 176.483 176.600 0.009 0.000 0.936 37 K CA -0.878 55.415 56.287 0.009 0.000 0.801 37 K CB 1.818 34.324 32.500 0.009 0.000 1.139 37 K HN 0.632 nan 8.250 nan 0.000 0.424 38 G N 1.421 110.227 108.800 0.010 0.000 2.640 38 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 38 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 38 G C 0.224 175.132 174.900 0.013 0.000 1.229 38 G CA -0.365 44.741 45.100 0.010 0.000 0.796 38 G HN 0.454 nan 8.290 nan 0.000 0.654 39 T N 0.801 115.365 114.554 0.017 0.000 2.746 39 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 39 T C 2.198 176.929 174.700 0.052 0.000 1.039 39 T CA 1.983 64.103 62.100 0.033 0.000 1.142 39 T CB -0.268 68.627 68.868 0.044 0.000 0.866 39 T HN 0.589 nan 8.240 nan 0.000 0.444 40 N N 0.549 119.268 118.700 0.031 0.000 2.188 40 N HA -0.070 4.669 4.740 -0.000 0.000 0.184 40 N C 1.970 177.494 175.510 0.024 0.000 1.018 40 N CA 0.856 53.921 53.050 0.025 0.000 0.858 40 N CB 0.004 38.494 38.487 0.005 0.000 0.989 40 N HN 0.500 nan 8.380 nan 0.000 0.426 41 E N -0.129 120.081 120.200 0.017 0.000 2.208 41 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 41 E C 1.551 178.160 176.600 0.015 0.000 0.988 41 E CA 0.873 57.281 56.400 0.013 0.000 0.828 41 E CB 0.105 29.811 29.700 0.009 0.000 0.763 41 E HN 0.339 nan 8.360 nan 0.000 0.478 42 T N 0.467 115.031 114.554 0.016 0.000 2.812 42 T HA -0.105 4.244 4.350 -0.000 0.000 0.264 42 T C 2.015 176.722 174.700 0.013 0.000 1.042 42 T CA 1.466 63.571 62.100 0.007 0.000 1.140 42 T CB -0.323 68.541 68.868 -0.006 0.000 0.870 42 T HN 0.142 nan 8.240 nan 0.000 0.445 43 T N 2.383 116.964 114.554 0.046 0.000 2.684 43 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 43 T C 1.986 176.713 174.700 0.046 0.000 1.036 43 T CA 1.194 63.345 62.100 0.085 0.000 1.148 43 T CB -0.229 68.738 68.868 0.165 0.000 0.863 43 T HN 0.448 nan 8.240 nan 0.000 0.436 44 K N 1.180 121.598 120.400 0.031 0.000 2.147 44 K HA 0.068 4.388 4.320 -0.000 0.000 0.205 44 K C 2.586 179.194 176.600 0.014 0.000 1.049 44 K CA 1.093 57.391 56.287 0.018 0.000 0.936 44 K CB -0.222 32.285 32.500 0.012 0.000 0.722 44 K HN 0.297 nan 8.250 nan 0.000 0.446 45 A N 0.948 123.776 122.820 0.012 0.000 2.014 45 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 45 A C 2.286 179.874 177.584 0.007 0.000 1.163 45 A CA 1.000 53.042 52.037 0.008 0.000 0.652 45 A CB -0.241 18.763 19.000 0.007 0.000 0.808 45 A HN 0.053 nan 8.150 nan 0.000 0.449 46 V N -0.635 119.283 119.914 0.006 0.000 2.331 46 V HA -0.161 3.959 4.120 -0.000 0.000 0.242 46 V C 2.333 178.433 176.094 0.009 0.000 1.034 46 V CA 1.858 64.160 62.300 0.003 0.000 1.027 46 V CB -0.683 31.133 31.823 -0.012 0.000 0.667 46 V HN 0.622 nan 8.190 nan 0.000 0.457 47 E N 0.133 120.342 120.200 0.015 0.000 2.130 47 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 47 E C 2.282 178.888 176.600 0.011 0.000 0.998 47 E CA 1.445 57.854 56.400 0.015 0.000 0.806 47 E CB -0.043 29.667 29.700 0.017 0.000 0.738 47 E HN 0.464 nan 8.360 nan 0.000 0.459 48 R N -1.280 119.226 120.500 0.010 0.000 2.310 48 R HA 0.096 4.436 4.340 -0.000 0.000 0.202 48 R C 1.117 177.422 176.300 0.008 0.000 0.933 48 R CA 0.479 56.584 56.100 0.008 0.000 1.054 48 R CB 0.523 30.828 30.300 0.007 0.000 0.985 48 R HN 0.235 nan 8.270 nan 0.000 0.489 49 G N 1.451 110.256 108.800 0.009 0.000 2.225 49 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 49 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 49 G C 0.591 175.497 174.900 0.009 0.000 1.024 49 G CA 0.645 45.750 45.100 0.010 0.000 0.784 49 G HN 0.426 nan 8.290 nan 0.000 0.507 50 Q N -0.445 119.360 119.800 0.008 0.000 2.212 50 Q HA 0.422 4.762 4.340 -0.000 0.000 0.199 50 Q C 1.878 177.883 176.000 0.008 0.000 0.950 50 Q CA 0.727 56.535 55.803 0.008 0.000 0.863 50 Q CB 0.198 28.940 28.738 0.007 0.000 0.944 50 Q HN 0.868 nan 8.270 nan 0.000 0.465 51 A N 1.260 124.085 122.820 0.009 0.000 2.425 51 A HA 0.086 4.406 4.320 -0.000 0.000 0.249 51 A C 0.616 178.208 177.584 0.014 0.000 1.084 51 A CA -0.183 51.860 52.037 0.011 0.000 0.781 51 A CB 0.408 19.414 19.000 0.010 0.000 1.019 51 A HN 0.035 nan 8.150 nan 0.000 0.490 52 K N 0.687 121.095 120.400 0.013 0.000 2.335 52 K HA 0.218 4.538 4.320 -0.000 0.000 0.195 52 K C -0.371 176.239 176.600 0.017 0.000 1.058 52 K CA 0.401 56.696 56.287 0.013 0.000 0.988 52 K CB -0.111 32.394 32.500 0.008 0.000 0.880 52 K HN 0.523 nan 8.250 nan 0.000 0.513 53 L N 0.480 121.715 121.223 0.019 0.000 2.493 53 L HA 0.384 4.724 4.340 -0.000 0.000 0.265 53 L C -1.626 175.261 176.870 0.027 0.000 0.954 53 L CA -0.814 54.041 54.840 0.024 0.000 0.844 53 L CB 2.391 44.459 42.059 0.015 0.000 1.302 53 L HN -0.261 nan 8.230 nan 0.000 0.405 54 V N 5.899 125.840 119.914 0.045 0.000 2.417 54 V HA 0.544 4.663 4.120 -0.000 0.000 0.291 54 V C -0.381 175.728 176.094 0.026 0.000 1.024 54 V CA -0.340 61.979 62.300 0.032 0.000 0.861 54 V CB 1.672 33.511 31.823 0.027 0.000 0.985 54 V HN 0.595 nan 8.190 nan 0.000 0.436 55 I N 6.390 126.965 120.570 0.007 0.000 2.378 55 I HA 0.525 4.695 4.170 -0.000 0.000 0.291 55 I C -0.279 175.843 176.117 0.008 0.000 0.992 55 I CA 0.054 61.356 61.300 0.003 0.000 1.154 55 I CB 1.422 39.433 38.000 0.019 0.000 1.315 55 I HN 0.384 nan 8.210 nan 0.000 0.448 56 I N 4.945 125.520 120.570 0.008 0.000 2.509 56 I HA 0.714 4.884 4.170 -0.000 0.000 0.293 56 I C 0.173 176.426 176.117 0.226 0.000 1.020 56 I CA -0.869 60.491 61.300 0.099 0.000 1.088 56 I CB 1.907 39.979 38.000 0.120 0.000 1.267 56 I HN 0.625 nan 8.210 nan 0.000 0.430 57 A N 4.108 127.054 122.820 0.211 0.000 2.322 57 A HA 0.387 4.707 4.320 -0.000 0.000 0.269 57 A C 0.549 178.309 177.584 0.293 0.000 1.094 57 A CA -0.274 51.886 52.037 0.206 0.000 0.807 57 A CB 0.391 19.468 19.000 0.129 0.000 1.047 57 A HN 0.876 nan 8.150 nan 0.000 0.487 58 E N -0.052 120.248 120.200 0.167 0.000 2.474 58 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 58 E C -0.450 176.194 176.600 0.072 0.000 1.041 58 E CA 0.516 56.936 56.400 0.034 0.000 0.874 58 E CB 0.288 29.927 29.700 -0.103 0.000 0.914 58 E HN 0.772 nan 8.360 nan 0.000 0.498 59 D N 0.078 120.551 120.400 0.123 0.000 2.670 59 D HA 0.042 4.682 4.640 -0.000 0.000 0.255 59 D C -0.103 176.263 176.300 0.110 0.000 1.286 59 D CA -0.352 53.704 54.000 0.094 0.000 0.830 59 D CB -0.100 40.731 40.800 0.051 0.000 1.065 59 D HN -0.202 nan 8.370 nan 0.000 0.486 60 V N 1.007 121.022 119.914 0.169 0.000 2.555 60 V HA 0.083 4.203 4.120 -0.000 0.000 0.286 60 V C 0.920 177.050 176.094 0.060 0.000 1.044 60 V CA -0.020 62.328 62.300 0.081 0.000 1.026 60 V CB 1.580 33.403 31.823 -0.000 0.000 0.981 60 V HN 0.162 nan 8.190 nan 0.000 0.480 61 Q N 3.705 123.521 119.800 0.027 0.000 2.206 61 Q HA 0.317 4.657 4.340 -0.000 0.000 0.265 61 Q C -2.264 173.741 176.000 0.009 0.000 0.866 61 Q CA -0.947 54.870 55.803 0.024 0.000 1.073 61 Q CB 0.660 29.412 28.738 0.024 0.000 1.165 61 Q HN 0.732 nan 8.270 nan 0.000 0.465 62 P HA 0.388 nan 4.420 nan 0.000 0.305 62 P C 0.081 177.360 177.300 -0.035 0.000 1.528 62 P CA -0.445 62.649 63.100 -0.009 0.000 1.157 62 P CB 1.833 33.522 31.700 -0.018 0.000 1.084 63 E N 0.920 121.120 120.200 0.001 0.000 2.169 63 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 63 E C 0.616 177.066 176.600 -0.249 0.000 1.016 63 E CA 1.600 57.981 56.400 -0.031 0.000 0.817 63 E CB 0.072 29.880 29.700 0.180 0.000 0.736 63 E HN 0.576 nan 8.360 nan 0.000 0.462 64 E N 0.338 120.470 120.200 -0.114 0.000 2.418 64 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 64 E C 1.759 178.296 176.600 -0.106 0.000 1.026 64 E CA 0.285 56.626 56.400 -0.098 0.000 0.862 64 E CB -0.036 29.642 29.700 -0.036 0.000 0.799 64 E HN 0.323 nan 8.360 nan 0.000 0.518 65 I N 0.346 120.841 120.570 -0.126 0.000 2.315 65 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 65 I C 1.680 177.777 176.117 -0.033 0.000 1.125 65 I CA 1.266 62.520 61.300 -0.077 0.000 1.392 65 I CB -0.076 37.880 38.000 -0.073 0.000 1.065 65 I HN 0.144 nan 8.210 nan 0.000 0.424 66 V N -3.448 116.354 119.914 -0.186 0.000 3.477 66 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 66 V C 2.030 177.978 176.094 -0.244 0.000 1.433 66 V CA 0.408 62.590 62.300 -0.197 0.000 1.052 66 V CB -0.104 31.566 31.823 -0.256 0.000 0.895 66 V HN 0.170 nan 8.190 nan 0.000 0.438 67 A N 1.856 124.568 122.820 -0.181 0.000 2.024 67 A HA -0.217 4.102 4.320 -0.000 0.000 0.220 67 A C 2.128 179.695 177.584 -0.028 0.000 1.164 67 A CA 2.031 54.016 52.037 -0.086 0.000 0.643 67 A CB -0.953 18.030 19.000 -0.029 0.000 0.806 67 A HN 0.944 nan 8.150 nan 0.000 0.451 68 H N -0.692 118.324 119.070 -0.090 0.000 2.502 68 H HA 0.104 4.660 4.556 -0.000 0.000 0.283 68 H C 1.714 176.983 175.328 -0.100 0.000 1.015 68 H CA 1.060 57.063 56.048 -0.075 0.000 1.298 68 H CB -0.688 29.035 29.762 -0.065 0.000 1.411 68 H HN 0.444 nan 8.280 nan 0.000 0.556 69 L N 0.773 121.544 121.223 -0.753 0.000 2.017 69 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 69 L C -0.237 176.336 176.870 -0.495 0.000 1.073 69 L CA 1.223 55.697 54.840 -0.609 0.000 0.745 69 L CB -1.551 40.178 42.059 -0.551 0.000 0.894 69 L HN 0.294 nan 8.230 nan 0.000 0.432 70 P HA -0.198 nan 4.420 nan 0.000 0.215 70 P C 1.980 179.104 177.300 -0.293 0.000 1.157 70 P CA 1.468 64.174 63.100 -0.657 0.000 0.874 70 P CB 0.026 31.550 31.700 -0.293 0.000 0.790 71 L N -1.599 119.539 121.223 -0.141 0.000 2.012 71 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 71 L C 2.579 179.420 176.870 -0.048 0.000 1.073 71 L CA 1.450 56.261 54.840 -0.048 0.000 0.748 71 L CB -1.007 41.048 42.059 -0.006 0.000 0.891 71 L HN -0.008 nan 8.230 nan 0.000 0.431 72 L N -1.111 120.065 121.223 -0.078 0.000 2.056 72 L HA -0.258 4.082 4.340 -0.000 0.000 0.207 72 L C 2.663 179.504 176.870 -0.049 0.000 1.078 72 L CA 1.115 55.929 54.840 -0.044 0.000 0.749 72 L CB -0.238 41.801 42.059 -0.033 0.000 0.901 72 L HN 0.421 nan 8.230 nan 0.000 0.433 73 C N -0.375 118.862 119.300 -0.106 0.000 2.435 73 C HA -0.134 4.326 4.460 -0.000 0.000 0.279 73 C C 2.240 177.258 174.990 0.048 0.000 1.321 73 C CA 0.578 59.572 59.018 -0.040 0.000 1.752 73 C CB -0.743 26.943 27.740 -0.091 0.000 1.959 73 C HN 0.543 nan 8.230 nan 0.000 0.500 74 D N 0.355 120.783 120.400 0.047 0.000 2.194 74 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 74 D C 2.139 178.471 176.300 0.054 0.000 0.964 74 D CA 0.851 54.904 54.000 0.089 0.000 0.846 74 D CB -0.321 40.543 40.800 0.106 0.000 0.962 74 D HN 0.568 nan 8.370 nan 0.000 0.490 75 E N 0.313 120.532 120.200 0.032 0.000 2.051 75 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 75 E C 1.450 178.065 176.600 0.025 0.000 0.991 75 E CA 0.788 57.203 56.400 0.026 0.000 0.799 75 E CB 0.199 29.910 29.700 0.018 0.000 0.748 75 E HN 0.045 nan 8.360 nan 0.000 0.449 76 K N 0.478 120.892 120.400 0.024 0.000 2.404 76 K HA 0.060 4.380 4.320 -0.000 0.000 0.194 76 K C -0.199 176.419 176.600 0.029 0.000 1.023 76 K CA 0.112 56.413 56.287 0.022 0.000 1.094 76 K CB 0.544 33.055 32.500 0.017 0.000 0.841 76 K HN 0.050 nan 8.250 nan 0.000 0.523 77 K N 0.822 121.246 120.400 0.041 0.000 3.077 77 K HA -0.185 4.135 4.320 -0.000 0.000 0.264 77 K C -0.310 176.321 176.600 0.051 0.000 1.008 77 K CA 0.717 57.033 56.287 0.049 0.000 0.740 77 K CB -2.169 30.351 32.500 0.034 0.000 1.273 77 K HN 0.254 nan 8.250 nan 0.000 0.477 78 I N 2.142 122.752 120.570 0.066 0.000 2.336 78 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 78 I C -1.663 174.530 176.117 0.128 0.000 0.991 78 I CA -2.444 58.898 61.300 0.069 0.000 1.227 78 I CB 1.131 39.161 38.000 0.050 0.000 1.366 78 I HN -0.113 nan 8.210 nan 0.000 0.466 79 P HA 0.109 nan 4.420 nan 0.000 0.271 79 P C -1.524 175.861 177.300 0.141 0.000 1.216 79 P CA 0.142 63.292 63.100 0.082 0.000 0.776 79 P CB 0.374 32.071 31.700 -0.005 0.000 0.881 80 Y N 0.125 120.429 120.300 0.006 0.000 2.570 80 Y HA 0.817 5.367 4.550 -0.000 0.000 0.345 80 Y C -1.057 174.812 175.900 -0.051 0.000 1.014 80 Y CA -1.412 56.648 58.100 -0.065 0.000 1.063 80 Y CB 1.264 39.637 38.460 -0.144 0.000 1.272 80 Y HN 0.122 nan 8.280 nan 0.000 0.477 81 V N 1.456 121.304 119.914 -0.111 0.000 3.114 81 V HA 0.404 4.524 4.120 -0.000 0.000 0.308 81 V C -1.394 174.514 176.094 -0.310 0.000 1.168 81 V CA -1.312 60.897 62.300 -0.151 0.000 1.015 81 V CB 2.197 34.025 31.823 0.010 0.000 1.050 81 V HN 0.816 nan 8.190 nan 0.000 0.433 82 Y N 1.349 121.670 120.300 0.036 0.000 2.457 82 Y HA 0.778 5.328 4.550 -0.000 0.000 0.333 82 Y C 0.211 176.124 175.900 0.022 0.000 1.119 82 Y CA -0.933 57.171 58.100 0.006 0.000 1.143 82 Y CB 2.026 40.433 38.460 -0.089 0.000 1.230 82 Y HN 0.532 nan 8.280 nan 0.000 0.469 83 V N -1.531 118.499 119.914 0.192 0.000 3.001 83 V HA 0.518 4.638 4.120 -0.000 0.000 0.314 83 V C 0.358 176.510 176.094 0.097 0.000 1.099 83 V CA -0.397 61.973 62.300 0.116 0.000 0.989 83 V CB 1.583 33.455 31.823 0.082 0.000 1.040 83 V HN 0.870 nan 8.190 nan 0.000 0.434 84 S N 0.660 116.395 115.700 0.059 0.000 2.406 84 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 84 S C 1.094 175.717 174.600 0.038 0.000 1.030 84 S CA 0.873 59.093 58.200 0.034 0.000 0.958 84 S CB -0.140 63.070 63.200 0.017 0.000 0.811 84 S HN 1.231 nan 8.310 nan 0.000 0.489 85 S N 1.403 117.128 115.700 0.042 0.000 2.454 85 S HA 0.411 4.881 4.470 -0.000 0.000 0.306 85 S C 0.771 175.399 174.600 0.046 0.000 1.100 85 S CA -0.887 57.337 58.200 0.039 0.000 1.087 85 S CB 1.398 64.615 63.200 0.029 0.000 1.019 85 S HN 0.518 nan 8.310 nan 0.000 0.480 86 K N 4.120 124.549 120.400 0.047 0.000 2.167 86 K HA 0.076 4.396 4.320 -0.000 0.000 0.203 86 K C 1.754 178.374 176.600 0.033 0.000 1.052 86 K CA 0.668 56.982 56.287 0.046 0.000 0.956 86 K CB -0.145 32.383 32.500 0.047 0.000 0.735 86 K HN 0.491 nan 8.250 nan 0.000 0.451 87 K N 0.754 121.171 120.400 0.028 0.000 2.097 87 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 87 K C 2.209 178.822 176.600 0.021 0.000 1.049 87 K CA 1.197 57.497 56.287 0.022 0.000 0.933 87 K CB -0.179 32.332 32.500 0.019 0.000 0.717 87 K HN 0.307 nan 8.250 nan 0.000 0.442 88 A N 0.856 123.691 122.820 0.024 0.000 1.930 88 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 88 A C 1.961 179.560 177.584 0.025 0.000 1.175 88 A CA 1.082 53.133 52.037 0.023 0.000 0.627 88 A CB -0.421 18.594 19.000 0.025 0.000 0.815 88 A HN 0.315 nan 8.150 nan 0.000 0.443 89 L N -0.080 121.161 121.223 0.030 0.000 2.072 89 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 89 L C 2.364 179.249 176.870 0.024 0.000 1.079 89 L CA 2.179 57.037 54.840 0.030 0.000 0.752 89 L CB -1.065 41.017 42.059 0.038 0.000 0.906 89 L HN 0.278 nan 8.230 nan 0.000 0.436 90 G N -1.149 107.665 108.800 0.023 0.000 2.418 90 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 90 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 90 G C 1.452 176.361 174.900 0.015 0.000 1.158 90 G CA 0.705 45.815 45.100 0.018 0.000 0.771 90 G HN 0.514 nan 8.290 nan 0.000 0.545 91 E N 0.380 120.589 120.200 0.015 0.000 2.274 91 E HA 0.095 4.445 4.350 -0.000 0.000 0.194 91 E C 2.813 179.421 176.600 0.013 0.000 0.996 91 E CA 0.403 56.811 56.400 0.013 0.000 0.840 91 E CB -0.033 29.675 29.700 0.013 0.000 0.772 91 E HN 0.424 nan 8.360 nan 0.000 0.491 92 A N 0.722 123.551 122.820 0.015 0.000 1.855 92 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 92 A C 2.281 179.873 177.584 0.013 0.000 1.191 92 A CA 0.954 53.000 52.037 0.015 0.000 0.613 92 A CB -0.812 18.198 19.000 0.017 0.000 0.829 92 A HN 0.371 nan 8.150 nan 0.000 0.442 93 C N -0.995 118.313 119.300 0.014 0.000 2.421 93 C HA 0.239 4.699 4.460 -0.000 0.000 0.296 93 C C 1.971 176.967 174.990 0.010 0.000 1.470 93 C CA 0.797 59.822 59.018 0.012 0.000 1.779 93 C CB -1.649 26.099 27.740 0.013 0.000 1.715 93 C HN 1.215 nan 8.230 nan 0.000 0.564 94 G N -0.449 108.357 108.800 0.010 0.000 2.130 94 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 94 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 94 G C -0.182 174.723 174.900 0.008 0.000 0.999 94 G CA -0.136 44.969 45.100 0.008 0.000 0.686 94 G HN 0.500 nan 8.290 nan 0.000 0.515 95 L N -0.977 120.251 121.223 0.009 0.000 2.322 95 L HA 0.560 4.900 4.340 -0.000 0.000 0.269 95 L C 1.297 178.172 176.870 0.008 0.000 1.012 95 L CA -0.914 53.931 54.840 0.008 0.000 0.815 95 L CB 1.601 43.665 42.059 0.009 0.000 1.295 95 L HN 0.077 nan 8.230 nan 0.000 0.438 96 Q N 0.404 120.208 119.800 0.007 0.000 2.280 96 Q HA 0.202 4.542 4.340 -0.000 0.000 0.201 96 Q C -0.564 175.441 176.000 0.008 0.000 0.890 96 Q CA -0.055 55.752 55.803 0.007 0.000 0.947 96 Q CB 0.869 29.611 28.738 0.006 0.000 1.081 96 Q HN 0.498 nan 8.270 nan 0.000 0.502 97 V N -1.108 118.811 119.914 0.008 0.000 3.113 97 V HA 0.695 4.815 4.120 -0.000 0.000 0.316 97 V C 0.148 176.249 176.094 0.011 0.000 1.125 97 V CA -1.369 60.936 62.300 0.009 0.000 1.026 97 V CB 1.355 33.183 31.823 0.008 0.000 1.080 97 V HN 0.090 nan 8.190 nan 0.000 0.444 98 A N 0.508 123.335 122.820 0.012 0.000 2.429 98 A HA 0.592 4.912 4.320 -0.000 0.000 0.242 98 A C 0.278 177.872 177.584 0.016 0.000 1.088 98 A CA 0.338 52.384 52.037 0.016 0.000 0.784 98 A CB 0.400 19.410 19.000 0.017 0.000 1.038 98 A HN 1.029 nan 8.150 nan 0.000 0.501 99 T N -0.954 113.612 114.554 0.020 0.000 3.032 99 T HA 0.516 4.866 4.350 -0.000 0.000 0.312 99 T C 0.603 175.319 174.700 0.027 0.000 1.078 99 T CA 0.233 62.345 62.100 0.020 0.000 1.028 99 T CB 1.324 70.203 68.868 0.018 0.000 1.091 99 T HN 1.223 nan 8.240 nan 0.000 0.457 100 A N 3.082 125.916 122.820 0.022 0.000 2.021 100 A HA 0.482 4.802 4.320 -0.000 0.000 0.216 100 A C 0.890 178.493 177.584 0.032 0.000 1.163 100 A CA 0.965 53.018 52.037 0.027 0.000 0.676 100 A CB -0.178 18.826 19.000 0.005 0.000 0.818 100 A HN 1.289 nan 8.150 nan 0.000 0.453 101 S N -3.081 112.630 115.700 0.020 0.000 2.547 101 S HA 0.765 5.234 4.470 -0.000 0.000 0.270 101 S C -0.688 173.918 174.600 0.010 0.000 1.150 101 S CA -0.149 58.060 58.200 0.014 0.000 0.850 101 S CB 1.209 64.402 63.200 -0.012 0.000 1.118 101 S HN 1.511 nan 8.310 nan 0.000 0.461 102 A N 0.573 123.399 122.820 0.009 0.000 2.564 102 A HA 1.053 5.373 4.320 -0.000 0.000 0.288 102 A C -0.789 176.798 177.584 0.005 0.000 1.164 102 A CA -0.624 51.418 52.037 0.008 0.000 0.712 102 A CB 1.158 20.166 19.000 0.014 0.000 1.303 102 A HN 2.234 nan 8.150 nan 0.000 0.418 103 A N 0.035 122.858 122.820 0.007 0.000 2.449 103 A HA 0.731 5.051 4.320 -0.000 0.000 0.302 103 A C -1.150 176.439 177.584 0.009 0.000 1.048 103 A CA -0.361 51.681 52.037 0.007 0.000 0.708 103 A CB 0.825 19.828 19.000 0.004 0.000 1.274 103 A HN 0.749 nan 8.150 nan 0.000 0.410 104 I N 3.257 123.833 120.570 0.010 0.000 2.312 104 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 104 I C 0.634 176.756 176.117 0.009 0.000 1.008 104 I CA -0.234 61.072 61.300 0.009 0.000 1.226 104 I CB 1.249 39.255 38.000 0.009 0.000 1.371 104 I HN 0.681 nan 8.210 nan 0.000 0.468 105 L N 4.517 125.745 121.223 0.007 0.000 2.221 105 L HA 0.252 4.592 4.340 -0.000 0.000 0.202 105 L C 0.334 177.208 176.870 0.006 0.000 1.074 105 L CA 0.740 55.584 54.840 0.007 0.000 0.795 105 L CB -0.076 41.987 42.059 0.006 0.000 0.960 105 L HN 0.571 nan 8.230 nan 0.000 0.458 106 E N -0.482 119.721 120.200 0.005 0.000 2.241 106 E HA 0.196 4.546 4.350 -0.000 0.000 0.263 106 E C -1.941 174.662 176.600 0.005 0.000 0.882 106 E CA -1.618 54.785 56.400 0.005 0.000 0.769 106 E CB 2.445 32.148 29.700 0.004 0.000 1.185 106 E HN -0.119 nan 8.360 nan 0.000 0.415 107 P HA -0.065 nan 4.420 nan 0.000 0.217 107 P C 0.854 178.156 177.300 0.004 0.000 1.151 107 P CA 1.198 64.300 63.100 0.004 0.000 0.828 107 P CB 0.282 31.983 31.700 0.003 0.000 0.788 108 G N 0.529 109.331 108.800 0.003 0.000 2.596 108 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.304 108 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.304 108 G C 0.299 175.201 174.900 0.002 0.000 1.189 108 G CA 0.286 45.388 45.100 0.003 0.000 0.986 108 G HN 0.348 nan 8.290 nan 0.000 0.548 109 E N 1.988 122.190 120.200 0.003 0.000 2.424 109 E HA 0.462 4.812 4.350 -0.000 0.000 0.237 109 E C 1.062 177.663 176.600 0.003 0.000 1.381 109 E CA 0.424 56.826 56.400 0.002 0.000 1.587 109 E CB -0.072 29.629 29.700 0.002 0.000 1.398 109 E HN 0.884 nan 8.360 nan 0.000 0.439 110 A N 0.234 123.056 122.820 0.003 0.000 2.704 110 A HA 0.107 4.427 4.320 -0.000 0.000 0.260 110 A C 1.450 179.035 177.584 0.002 0.000 1.144 110 A CA -0.385 51.654 52.037 0.003 0.000 0.985 110 A CB 0.343 19.345 19.000 0.004 0.000 1.256 110 A HN 0.027 nan 8.150 nan 0.000 0.598 111 K N 0.807 121.208 120.400 0.001 0.000 2.034 111 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 111 K C 0.958 177.557 176.600 -0.002 0.000 1.051 111 K CA 2.073 58.360 56.287 -0.000 0.000 0.931 111 K CB -0.108 32.391 32.500 -0.000 0.000 0.715 111 K HN 0.455 nan 8.250 nan 0.000 0.446 112 D N 0.734 121.133 120.400 -0.002 0.000 2.144 112 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 112 D C 1.873 178.171 176.300 -0.003 0.000 0.984 112 D CA 0.704 54.702 54.000 -0.003 0.000 0.834 112 D CB -0.170 40.628 40.800 -0.002 0.000 0.955 112 D HN 0.057 nan 8.370 nan 0.000 0.465 113 L N 0.626 121.848 121.223 -0.001 0.000 2.056 113 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 113 L C 2.242 179.111 176.870 -0.001 0.000 1.078 113 L CA 1.220 56.060 54.840 -0.000 0.000 0.749 113 L CB -0.473 41.587 42.059 0.002 0.000 0.901 113 L HN -0.140 nan 8.230 nan 0.000 0.433 114 V N -0.356 119.557 119.914 -0.001 0.000 2.323 114 V HA -0.236 3.883 4.120 -0.000 0.000 0.244 114 V C 2.194 178.284 176.094 -0.007 0.000 1.041 114 V CA 1.825 64.124 62.300 -0.002 0.000 1.025 114 V CB -0.656 31.167 31.823 0.000 0.000 0.656 114 V HN 0.419 nan 8.190 nan 0.000 0.451 115 D N -0.441 119.954 120.400 -0.008 0.000 2.178 115 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 115 D C 2.155 178.445 176.300 -0.016 0.000 0.980 115 D CA 1.099 55.092 54.000 -0.012 0.000 0.842 115 D CB -0.056 40.738 40.800 -0.010 0.000 0.948 115 D HN 0.524 nan 8.370 nan 0.000 0.472 116 E N 0.239 120.431 120.200 -0.014 0.000 2.107 116 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 116 E C 2.311 178.898 176.600 -0.021 0.000 0.982 116 E CA 0.308 56.698 56.400 -0.016 0.000 0.809 116 E CB 0.108 29.801 29.700 -0.011 0.000 0.756 116 E HN 0.277 nan 8.360 nan 0.000 0.459 117 I N 1.528 122.088 120.570 -0.016 0.000 2.202 117 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 117 I C 2.599 178.694 176.117 -0.036 0.000 1.091 117 I CA 0.922 62.211 61.300 -0.018 0.000 1.368 117 I CB -0.404 37.593 38.000 -0.006 0.000 1.058 117 I HN 0.207 nan 8.210 nan 0.000 0.410 118 I N -1.253 119.296 120.570 -0.035 0.000 3.083 118 I HA -0.152 4.018 4.170 -0.000 0.000 0.273 118 I C 1.923 178.001 176.117 -0.064 0.000 1.297 118 I CA 1.430 62.701 61.300 -0.049 0.000 1.452 118 I CB -0.316 37.665 38.000 -0.033 0.000 1.078 118 I HN 0.113 nan 8.210 nan 0.000 0.484 119 K N 0.434 120.800 120.400 -0.056 0.000 2.335 119 K HA 0.202 4.522 4.320 -0.000 0.000 0.195 119 K C 2.196 178.752 176.600 -0.073 0.000 1.058 119 K CA -0.094 56.156 56.287 -0.060 0.000 0.988 119 K CB 0.143 32.618 32.500 -0.042 0.000 0.880 119 K HN 0.156 nan 8.250 nan 0.000 0.513 120 R N 0.972 121.432 120.500 -0.068 0.000 2.090 120 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 120 R C 2.176 178.402 176.300 -0.123 0.000 1.110 120 R CA 1.478 57.534 56.100 -0.073 0.000 0.973 120 R CB -0.070 30.203 30.300 -0.045 0.000 0.869 120 R HN 0.136 nan 8.270 nan 0.000 0.440 121 V N -1.016 118.803 119.914 -0.159 0.000 2.809 121 V HA -0.072 4.048 4.120 -0.000 0.000 0.256 121 V C 1.521 177.386 176.094 -0.382 0.000 1.080 121 V CA 1.400 63.513 62.300 -0.312 0.000 1.102 121 V CB -0.455 31.191 31.823 -0.296 0.000 0.705 121 V HN 0.127 nan 8.190 nan 0.000 0.475 122 N N 1.017 119.577 118.700 -0.234 0.000 2.171 122 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 122 N C 1.858 177.266 175.510 -0.170 0.000 1.021 122 N CA 1.701 54.636 53.050 -0.192 0.000 0.854 122 N CB -0.241 38.173 38.487 -0.121 0.000 0.994 122 N HN 0.577 nan 8.380 nan 0.000 0.426 123 E N 1.025 121.141 120.200 -0.140 0.000 2.047 123 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 123 E C 1.746 178.274 176.600 -0.120 0.000 0.987 123 E CA 0.549 56.886 56.400 -0.105 0.000 0.799 123 E CB -0.400 29.254 29.700 -0.076 0.000 0.752 123 E HN 0.600 nan 8.360 nan 0.000 0.449 124 I N -1.730 118.745 120.570 -0.158 0.000 3.684 124 I HA 0.194 4.364 4.170 -0.000 0.000 0.308 124 I C 1.511 177.488 176.117 -0.234 0.000 1.263 124 I CA 0.518 61.727 61.300 -0.153 0.000 1.174 124 I CB 0.061 37.995 38.000 -0.111 0.000 1.021 124 I HN -0.126 nan 8.210 nan 0.000 0.451 125 K N 0.608 120.860 120.400 -0.247 0.000 2.511 125 K HA 0.411 4.731 4.320 -0.000 0.000 0.209 125 K C 0.886 177.413 176.600 -0.122 0.000 1.301 125 K CA 0.570 56.707 56.287 -0.250 0.000 0.967 125 K CB 0.882 33.158 32.500 -0.374 0.000 1.109 125 K HN 0.565 nan 8.250 nan 0.000 0.561 126 G N 0.488 109.228 108.800 -0.101 0.000 2.013 126 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.076 126 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.076 126 G C -0.950 173.914 174.900 -0.060 0.000 1.053 126 G CA -0.159 44.905 45.100 -0.061 0.000 1.230 126 G HN 0.057 nan 8.290 nan 0.000 0.431 127 K N -0.878 119.492 120.400 -0.050 0.000 2.768 127 K HA -0.166 4.154 4.320 -0.000 0.000 0.347 127 K C 0.881 177.460 176.600 -0.035 0.000 1.714 127 K CA 3.151 59.411 56.287 -0.046 0.000 0.617 127 K CB -2.016 30.447 32.500 -0.062 0.000 0.986 127 K HN 2.909 nan 8.250 nan 0.000 0.668 128 T N 0.000 114.532 114.554 -0.036 0.000 3.816 128 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 128 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 128 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658