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 2i6f_1_C DATA FIRST_RESID 3 DATA SEQUENCE KKILIVESDT ALSATLRSAL EGRGFTVDET TDGKGSVEQI RRDRPDLVVL DATA SEQUENCE AVDLSAGQNG YLICGKLKKD DDLKNVPIVI IGNPDGFAQH RKLKAHADEY DATA SEQUENCE VAKPVDADQL VERAGALI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.724 176.600 0.207 0.000 0.988 3 K CA 0.000 56.369 56.287 0.136 0.000 0.838 3 K CB 0.000 32.643 32.500 0.239 0.000 1.064 4 K N 0.285 120.761 120.400 0.127 0.000 2.234 4 K HA 0.946 5.266 4.320 0.000 0.000 0.282 4 K C 0.338 176.979 176.600 0.069 0.000 1.039 4 K CA 0.145 56.488 56.287 0.093 0.000 0.928 4 K CB 0.677 33.207 32.500 0.049 0.000 1.039 4 K HN 2.142 nan 8.250 nan 0.000 0.470 5 I N 0.299 120.894 120.570 0.042 0.000 2.466 5 I HA 0.816 4.986 4.170 0.000 0.000 0.289 5 I C 0.050 176.150 176.117 -0.027 0.000 1.026 5 I CA -1.063 60.221 61.300 -0.027 0.000 1.078 5 I CB 0.680 38.617 38.000 -0.106 0.000 1.249 5 I HN 1.286 nan 8.210 nan 0.000 0.429 6 L N 5.380 126.581 121.223 -0.038 0.000 2.282 6 L HA 0.916 5.256 4.340 0.000 0.000 0.288 6 L C -0.276 176.566 176.870 -0.048 0.000 1.033 6 L CA -0.816 54.004 54.840 -0.033 0.000 0.807 6 L CB 0.530 42.573 42.059 -0.028 0.000 1.209 6 L HN 0.764 nan 8.230 nan 0.000 0.423 7 I N 4.124 124.669 120.570 -0.041 0.000 2.355 7 I HA 0.485 4.655 4.170 0.000 0.000 0.288 7 I C -0.458 175.634 176.117 -0.040 0.000 0.999 7 I CA -0.983 60.289 61.300 -0.047 0.000 1.163 7 I CB 1.654 39.629 38.000 -0.043 0.000 1.316 7 I HN 0.446 nan 8.210 nan 0.000 0.454 8 V N 5.653 125.539 119.914 -0.047 0.000 2.311 8 V HA 0.457 4.577 4.120 0.000 0.000 0.275 8 V C -0.303 175.763 176.094 -0.047 0.000 1.022 8 V CA -0.337 61.937 62.300 -0.043 0.000 0.830 8 V CB 0.924 32.719 31.823 -0.046 0.000 1.012 8 V HN 0.755 nan 8.190 nan 0.000 0.452 9 E N 3.184 123.362 120.200 -0.037 0.000 2.388 9 E HA 0.340 4.690 4.350 0.000 0.000 0.289 9 E C 0.549 177.133 176.600 -0.026 0.000 0.944 9 E CA 0.127 56.506 56.400 -0.035 0.000 0.792 9 E CB 1.936 31.616 29.700 -0.033 0.000 1.239 9 E HN 0.438 nan 8.360 nan 0.000 0.412 10 S N 2.573 118.258 115.700 -0.025 0.000 2.414 10 S HA -0.038 4.432 4.470 0.000 0.000 0.227 10 S C 0.839 175.430 174.600 -0.015 0.000 1.022 10 S CA 0.657 58.846 58.200 -0.018 0.000 0.958 10 S CB -0.165 63.024 63.200 -0.017 0.000 0.797 10 S HN 0.536 nan 8.310 nan 0.000 0.493 11 D N 3.107 123.498 120.400 -0.016 0.000 2.357 11 D HA 0.117 4.757 4.640 0.000 0.000 0.265 11 D C 1.398 177.691 176.300 -0.011 0.000 1.334 11 D CA 0.534 54.527 54.000 -0.012 0.000 0.984 11 D CB 0.843 41.636 40.800 -0.012 0.000 1.077 11 D HN 0.470 nan 8.370 nan 0.000 0.514 12 T N 0.909 115.457 114.554 -0.009 0.000 2.915 12 T HA -0.081 4.269 4.350 0.000 0.000 0.269 12 T C 1.814 176.510 174.700 -0.007 0.000 1.071 12 T CA 0.816 62.911 62.100 -0.008 0.000 1.132 12 T CB -0.026 68.838 68.868 -0.007 0.000 0.878 12 T HN 0.262 nan 8.240 nan 0.000 0.479 13 A N 1.709 124.526 122.820 -0.006 0.000 1.873 13 A HA 0.189 4.509 4.320 0.000 0.000 0.215 13 A C 2.296 179.877 177.584 -0.005 0.000 1.186 13 A CA 1.400 53.434 52.037 -0.004 0.000 0.616 13 A CB -0.928 18.070 19.000 -0.003 0.000 0.823 13 A HN 0.447 nan 8.150 nan 0.000 0.442 14 L N -0.080 121.139 121.223 -0.006 0.000 2.046 14 L HA -0.102 4.238 4.340 0.000 0.000 0.208 14 L C 2.527 179.392 176.870 -0.010 0.000 1.077 14 L CA 2.641 57.477 54.840 -0.007 0.000 0.747 14 L CB -0.927 41.128 42.059 -0.007 0.000 0.896 14 L HN 0.331 nan 8.230 nan 0.000 0.432 15 S N -0.879 114.814 115.700 -0.012 0.000 2.383 15 S HA -0.182 4.288 4.470 0.000 0.000 0.229 15 S C 2.122 176.716 174.600 -0.011 0.000 1.030 15 S CA 1.246 59.437 58.200 -0.015 0.000 1.002 15 S CB -0.451 62.739 63.200 -0.017 0.000 0.829 15 S HN 0.684 nan 8.310 nan 0.000 0.467 16 A N 0.324 123.140 122.820 -0.007 0.000 1.930 16 A HA -0.039 4.281 4.320 0.000 0.000 0.217 16 A C 2.325 179.908 177.584 -0.001 0.000 1.175 16 A CA 2.100 54.135 52.037 -0.003 0.000 0.627 16 A CB -1.365 17.634 19.000 -0.002 0.000 0.815 16 A HN 0.585 nan 8.150 nan 0.000 0.443 17 T N 0.576 115.128 114.554 -0.002 0.000 2.746 17 T HA -0.062 4.288 4.350 0.000 0.000 0.267 17 T C 1.760 176.459 174.700 -0.001 0.000 1.039 17 T CA 1.465 63.565 62.100 -0.000 0.000 1.142 17 T CB -0.340 68.528 68.868 -0.000 0.000 0.866 17 T HN 0.379 nan 8.240 nan 0.000 0.444 18 L N 0.368 121.586 121.223 -0.008 0.000 2.156 18 L HA 0.069 4.409 4.340 0.000 0.000 0.208 18 L C 2.811 179.674 176.870 -0.013 0.000 1.095 18 L CA 0.940 55.771 54.840 -0.015 0.000 0.770 18 L CB -0.473 41.570 42.059 -0.027 0.000 0.914 18 L HN 0.144 nan 8.230 nan 0.000 0.439 19 R N 0.733 121.228 120.500 -0.008 0.000 2.073 19 R HA -0.180 4.160 4.340 0.000 0.000 0.234 19 R C 2.554 178.864 176.300 0.016 0.000 1.134 19 R CA 1.822 57.923 56.100 0.001 0.000 0.952 19 R CB -0.359 29.942 30.300 0.001 0.000 0.850 19 R HN 0.376 nan 8.270 nan 0.000 0.433 20 S N 0.365 116.074 115.700 0.014 0.000 2.382 20 S HA -0.094 4.376 4.470 0.000 0.000 0.228 20 S C 2.063 176.681 174.600 0.030 0.000 1.027 20 S CA 1.451 59.663 58.200 0.021 0.000 0.991 20 S CB -0.440 nan 63.200 nan 0.000 0.823 20 S HN 0.554 nan 8.310 nan 0.000 0.469 21 A N 0.807 123.643 122.820 0.027 0.000 1.897 21 A HA 0.348 4.668 4.320 0.000 0.000 0.215 21 A C 2.631 180.256 177.584 0.068 0.000 1.181 21 A CA 2.065 54.124 52.037 0.037 0.000 0.620 21 A CB -1.177 17.837 19.000 0.022 0.000 0.821 21 A HN 1.217 nan 8.150 nan 0.000 0.443 22 L N -0.488 120.773 121.223 0.063 0.000 2.056 22 L HA -0.091 4.249 4.340 0.000 0.000 0.207 22 L C 2.231 179.231 176.870 0.217 0.000 1.078 22 L CA 2.736 57.653 54.840 0.128 0.000 0.749 22 L CB -1.732 nan 42.059 nan 0.000 0.901 22 L HN 0.630 nan 8.230 nan 0.000 0.433 23 E N 0.026 120.299 120.200 0.122 0.000 2.150 23 E HA -0.096 4.254 4.350 0.000 0.000 0.193 23 E C 2.471 179.113 176.600 0.071 0.000 0.985 23 E CA 0.893 57.351 56.400 0.096 0.000 0.814 23 E CB -0.329 29.405 29.700 0.057 0.000 0.752 23 E HN 0.715 nan 8.360 nan 0.000 0.466 24 G N 0.771 109.611 108.800 0.065 0.000 2.422 24 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 24 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 24 G C 1.773 176.698 174.900 0.041 0.000 1.140 24 G CA 0.931 46.057 45.100 0.044 0.000 0.775 24 G HN 0.306 nan 8.290 nan 0.000 0.545 25 R N -0.227 120.322 120.500 0.082 0.000 2.240 25 R HA 0.437 4.777 4.340 0.000 0.000 0.203 25 R C 2.028 178.281 176.300 -0.078 0.000 1.011 25 R CA 1.497 57.631 56.100 0.056 0.000 1.007 25 R CB -0.741 29.673 30.300 0.190 0.000 0.911 25 R HN 1.324 nan 8.270 nan 0.000 0.468 26 G N -2.027 106.731 108.800 -0.071 0.000 2.260 26 G HA2 -0.048 3.912 3.960 0.000 0.000 0.179 26 G HA3 -0.048 3.912 3.960 0.000 0.000 0.179 26 G C 0.033 174.810 174.900 -0.205 0.000 1.002 26 G CA -0.216 44.778 45.100 -0.176 0.000 0.677 26 G HN 0.364 nan 8.290 nan 0.000 0.486 27 F N 2.380 122.326 119.950 -0.005 0.000 2.459 27 F HA 0.503 5.030 4.527 0.000 0.000 0.346 27 F C 1.186 176.982 175.800 -0.006 0.000 1.128 27 F CA 0.375 58.371 58.000 -0.006 0.000 1.268 27 F CB 1.031 40.026 39.000 -0.008 0.000 1.161 27 F HN -0.117 nan 8.300 nan 0.000 0.583 28 T N 3.445 118.105 114.554 0.178 0.000 2.723 28 T HA 0.416 4.766 4.350 0.000 0.000 0.297 28 T C -0.207 174.549 174.700 0.094 0.000 0.925 28 T CA -0.469 61.690 62.100 0.100 0.000 1.030 28 T CB 0.292 69.197 68.868 0.061 0.000 0.905 28 T HN 0.236 nan 8.240 nan 0.000 0.502 29 V N 3.724 123.679 119.914 0.068 0.000 2.483 29 V HA 0.531 4.651 4.120 0.000 0.000 0.295 29 V C -0.107 175.999 176.094 0.020 0.000 1.035 29 V CA -0.776 61.547 62.300 0.038 0.000 0.896 29 V CB 1.941 33.783 31.823 0.031 0.000 0.986 29 V HN 0.797 nan 8.190 nan 0.000 0.447 30 D N 2.301 122.705 120.400 0.007 0.000 2.575 30 D HA 0.566 5.206 4.640 0.000 0.000 0.236 30 D C -0.796 175.499 176.300 -0.008 0.000 1.075 30 D CA -0.433 53.568 54.000 0.002 0.000 0.860 30 D CB 2.181 42.983 40.800 0.002 0.000 1.475 30 D HN 0.634 nan 8.370 nan 0.000 0.474 31 E N 0.435 120.630 120.200 -0.008 0.000 2.277 31 E HA 0.661 5.011 4.350 0.000 0.000 0.266 31 E C -1.145 175.447 176.600 -0.012 0.000 0.901 31 E CA -1.031 55.362 56.400 -0.012 0.000 0.782 31 E CB 2.350 32.044 29.700 -0.011 0.000 1.228 31 E HN 0.221 nan 8.360 nan 0.000 0.424 32 T N -0.265 114.280 114.554 -0.015 0.000 3.193 32 T HA 0.163 4.513 4.350 0.000 0.000 0.332 32 T C 0.113 174.803 174.700 -0.017 0.000 1.208 32 T CA -0.438 61.654 62.100 -0.014 0.000 1.080 32 T CB 1.167 70.027 68.868 -0.014 0.000 1.180 32 T HN 0.558 nan 8.240 nan 0.000 0.469 33 T N 0.298 114.844 114.554 -0.014 0.000 3.086 33 T HA 0.228 4.578 4.350 0.000 0.000 0.250 33 T C 0.405 175.096 174.700 -0.014 0.000 1.074 33 T CA 0.018 62.109 62.100 -0.015 0.000 0.988 33 T CB -0.039 68.822 68.868 -0.012 0.000 0.988 33 T HN 0.487 nan 8.240 nan 0.000 0.530 34 D N 1.515 121.908 120.400 -0.012 0.000 2.422 34 D HA 0.422 5.062 4.640 0.000 0.000 0.227 34 D C 1.457 177.750 176.300 -0.012 0.000 1.190 34 D CA -0.242 53.752 54.000 -0.010 0.000 0.905 34 D CB 0.603 41.398 40.800 -0.007 0.000 1.034 34 D HN 0.202 nan 8.370 nan 0.000 0.507 35 G N 2.873 111.665 108.800 -0.013 0.000 2.408 35 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 35 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 35 G C 1.628 176.523 174.900 -0.008 0.000 1.150 35 G CA 1.043 46.135 45.100 -0.014 0.000 0.776 35 G HN 0.584 nan 8.290 nan 0.000 0.542 36 K N 0.465 120.862 120.400 -0.005 0.000 2.147 36 K HA 0.169 4.489 4.320 0.000 0.000 0.205 36 K C 2.234 178.833 176.600 -0.001 0.000 1.049 36 K CA 1.526 57.812 56.287 -0.001 0.000 0.936 36 K CB -0.755 31.745 32.500 0.000 0.000 0.722 36 K HN 0.457 nan 8.250 nan 0.000 0.446 37 G N 0.425 109.223 108.800 -0.004 0.000 3.502 37 G HA2 0.186 4.146 3.960 0.000 0.000 0.267 37 G HA3 0.186 4.146 3.960 0.000 0.000 0.267 37 G C 1.481 176.378 174.900 -0.006 0.000 1.090 37 G CA 0.938 46.036 45.100 -0.004 0.000 0.795 37 G HN 0.612 nan 8.290 nan 0.000 0.535 38 S N -0.186 115.509 115.700 -0.008 0.000 2.387 38 S HA -0.080 4.390 4.470 0.000 0.000 0.226 38 S C 2.203 176.798 174.600 -0.009 0.000 1.026 38 S CA 1.090 59.283 58.200 -0.011 0.000 0.972 38 S CB -0.243 62.947 63.200 -0.016 0.000 0.814 38 S HN 0.033 nan 8.310 nan 0.000 0.477 39 V N 2.542 122.452 119.914 -0.006 0.000 2.295 39 V HA -0.106 4.014 4.120 0.000 0.000 0.246 39 V C 2.877 178.969 176.094 -0.004 0.000 1.049 39 V CA 1.953 64.251 62.300 -0.004 0.000 1.024 39 V CB -0.684 31.139 31.823 -0.000 0.000 0.648 39 V HN 0.452 nan 8.190 nan 0.000 0.447 40 E N -0.245 119.953 120.200 -0.003 0.000 2.208 40 E HA -0.219 4.131 4.350 0.000 0.000 0.193 40 E C 2.118 178.716 176.600 -0.003 0.000 0.988 40 E CA 0.938 57.337 56.400 -0.002 0.000 0.828 40 E CB -0.173 29.526 29.700 -0.001 0.000 0.763 40 E HN 0.722 nan 8.360 nan 0.000 0.478 41 Q N 0.482 120.279 119.800 -0.004 0.000 2.079 41 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 41 Q C 2.229 178.226 176.000 -0.005 0.000 0.974 41 Q CA 0.842 56.642 55.803 -0.005 0.000 0.840 41 Q CB -0.006 28.728 28.738 -0.007 0.000 0.898 41 Q HN 0.223 nan 8.270 nan 0.000 0.430 42 I N 0.360 120.926 120.570 -0.007 0.000 2.286 42 I HA -0.283 3.887 4.170 0.000 0.000 0.248 42 I C 2.704 178.818 176.117 -0.005 0.000 1.115 42 I CA 1.154 62.449 61.300 -0.008 0.000 1.392 42 I CB -0.292 37.702 38.000 -0.011 0.000 1.065 42 I HN 0.220 nan 8.210 nan 0.000 0.418 43 R N 1.156 121.653 120.500 -0.004 0.000 2.081 43 R HA -0.212 4.128 4.340 0.000 0.000 0.235 43 R C 2.704 179.004 176.300 -0.002 0.000 1.131 43 R CA 1.935 58.033 56.100 -0.003 0.000 0.960 43 R CB -0.197 30.102 30.300 -0.002 0.000 0.856 43 R HN 0.271 nan 8.270 nan 0.000 0.436 44 R N 0.953 121.452 120.500 -0.002 0.000 2.062 44 R HA -0.074 4.266 4.340 0.000 0.000 0.229 44 R C 1.772 178.073 176.300 -0.000 0.000 1.128 44 R CA 1.796 57.895 56.100 -0.001 0.000 0.960 44 R CB -1.204 29.095 30.300 -0.001 0.000 0.855 44 R HN 0.385 nan 8.270 nan 0.000 0.432 45 D N -0.537 119.863 120.400 -0.000 0.000 2.213 45 D HA 0.023 4.663 4.640 0.000 0.000 0.205 45 D C -0.094 176.208 176.300 0.002 0.000 0.961 45 D CA 0.426 54.426 54.000 0.001 0.000 0.853 45 D CB 0.187 40.987 40.800 0.000 0.000 0.967 45 D HN 0.225 nan 8.370 nan 0.000 0.496 46 R N 0.919 121.419 120.500 0.000 0.000 3.084 46 R HA -0.103 4.237 4.340 0.000 0.000 0.258 46 R C -2.429 173.874 176.300 0.004 0.000 0.914 46 R CA 0.120 56.220 56.100 0.001 0.000 0.646 46 R CB -2.574 27.727 30.300 0.003 0.000 1.330 46 R HN 0.298 nan 8.270 nan 0.000 0.465 47 P HA 0.188 nan 4.420 nan 0.000 0.274 47 P C 0.212 177.516 177.300 0.007 0.000 1.237 47 P CA -0.364 62.740 63.100 0.006 0.000 0.793 47 P CB 0.685 32.382 31.700 -0.004 0.000 0.977 48 D N -0.355 120.057 120.400 0.020 0.000 2.269 48 D HA 0.099 4.739 4.640 0.000 0.000 0.208 48 D C 0.488 176.789 176.300 0.002 0.000 0.963 48 D CA 1.048 55.063 54.000 0.025 0.000 0.864 48 D CB 0.023 40.861 40.800 0.063 0.000 0.936 48 D HN 0.203 nan 8.370 nan 0.000 0.505 49 L N -0.787 120.424 121.223 -0.021 0.000 2.582 49 L HA 0.409 4.749 4.340 0.000 0.000 0.257 49 L C -1.965 174.865 176.870 -0.067 0.000 0.974 49 L CA -0.741 54.066 54.840 -0.055 0.000 0.851 49 L CB 2.057 44.059 42.059 -0.093 0.000 1.424 49 L HN -0.376 nan 8.230 nan 0.000 0.412 50 V N 3.668 123.536 119.914 -0.076 0.000 2.483 50 V HA 0.434 4.554 4.120 0.000 0.000 0.297 50 V C -0.521 175.513 176.094 -0.099 0.000 1.027 50 V CA -0.674 61.579 62.300 -0.077 0.000 0.855 50 V CB 1.808 33.594 31.823 -0.062 0.000 0.995 50 V HN 0.447 nan 8.190 nan 0.000 0.424 51 V N 6.354 126.209 119.914 -0.100 0.000 2.368 51 V HA 0.407 4.527 4.120 0.000 0.000 0.266 51 V C -0.305 175.733 176.094 -0.094 0.000 1.045 51 V CA -0.304 61.933 62.300 -0.105 0.000 0.899 51 V CB 1.261 33.023 31.823 -0.100 0.000 1.006 51 V HN 0.623 nan 8.190 nan 0.000 0.470 52 L N 6.048 127.204 121.223 -0.111 0.000 2.342 52 L HA 0.841 5.181 4.340 0.000 0.000 0.276 52 L C 0.299 177.093 176.870 -0.127 0.000 0.997 52 L CA -0.293 54.480 54.840 -0.111 0.000 0.838 52 L CB 1.245 43.233 42.059 -0.119 0.000 1.224 52 L HN 0.656 nan 8.230 nan 0.000 0.416 53 A N 4.216 126.974 122.820 -0.103 0.000 2.371 53 A HA 0.499 4.819 4.320 0.000 0.000 0.257 53 A C 0.966 178.457 177.584 -0.155 0.000 1.089 53 A CA -0.147 51.828 52.037 -0.102 0.000 0.794 53 A CB 0.691 19.651 19.000 -0.066 0.000 1.029 53 A HN 0.715 nan 8.150 nan 0.000 0.488 54 V N 1.206 121.007 119.914 -0.188 0.000 2.239 54 V HA -0.087 4.033 4.120 0.000 0.000 0.242 54 V C 1.136 177.142 176.094 -0.147 0.000 1.038 54 V CA 2.002 64.128 62.300 -0.289 0.000 1.002 54 V CB -0.594 31.028 31.823 -0.336 0.000 0.641 54 V HN 0.913 nan 8.190 nan 0.000 0.449 55 D N 0.982 121.333 120.400 -0.083 0.000 2.435 55 D HA 0.257 4.897 4.640 0.000 0.000 0.230 55 D C -0.247 176.030 176.300 -0.038 0.000 1.215 55 D CA 0.279 54.254 54.000 -0.042 0.000 0.947 55 D CB -0.355 40.431 40.800 -0.023 0.000 1.048 55 D HN 0.192 nan 8.370 nan 0.000 0.512 56 L N 1.274 122.475 121.223 -0.037 0.000 2.440 56 L HA 0.400 4.740 4.340 0.000 0.000 0.262 56 L C 1.083 177.943 176.870 -0.017 0.000 1.072 56 L CA -1.062 53.760 54.840 -0.030 0.000 0.798 56 L CB 1.062 43.101 42.059 -0.033 0.000 1.307 56 L HN 0.267 nan 8.230 nan 0.000 0.475 57 S N 0.100 115.791 115.700 -0.015 0.000 2.592 57 S HA 0.497 4.967 4.470 0.000 0.000 0.271 57 S C 0.514 175.110 174.600 -0.006 0.000 1.326 57 S CA -0.188 58.007 58.200 -0.009 0.000 1.024 57 S CB 1.317 64.512 63.200 -0.009 0.000 0.921 57 S HN 1.187 nan 8.310 nan 0.000 0.527 58 A N 0.976 123.794 122.820 -0.003 0.000 2.800 58 A HA 0.183 4.503 4.320 0.000 0.000 0.292 58 A C 1.470 179.055 177.584 0.002 0.000 1.474 58 A CA 0.803 52.840 52.037 -0.000 0.000 0.744 58 A CB -2.244 16.756 19.000 -0.001 0.000 1.044 58 A HN 2.906 nan 8.150 nan 0.000 0.489 59 G N -2.149 106.653 108.800 0.003 0.000 2.179 59 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 59 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 59 G C -0.063 174.842 174.900 0.009 0.000 1.010 59 G CA 0.831 45.936 45.100 0.008 0.000 0.736 59 G HN 1.307 nan 8.290 nan 0.000 0.513 60 Q N -0.273 119.529 119.800 0.003 0.000 2.230 60 Q HA 0.499 4.840 4.340 0.000 0.000 0.253 60 Q C -0.123 175.875 176.000 -0.003 0.000 0.919 60 Q CA -0.463 55.342 55.803 0.002 0.000 0.908 60 Q CB 1.595 30.329 28.738 -0.006 0.000 1.245 60 Q HN 0.467 nan 8.270 nan 0.000 0.437 61 N N -0.681 118.021 118.700 0.004 0.000 2.346 61 N HA 0.345 5.085 4.740 0.000 0.000 0.289 61 N C 0.835 176.325 175.510 -0.033 0.000 1.027 61 N CA -0.191 52.858 53.050 -0.000 0.000 0.864 61 N CB 1.230 39.753 38.487 0.060 0.000 1.370 61 N HN 0.605 nan 8.380 nan 0.000 0.481 62 G N 1.393 110.111 108.800 -0.136 0.000 2.422 62 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 62 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 62 G C 0.621 175.422 174.900 -0.165 0.000 1.146 62 G CA 1.010 45.994 45.100 -0.192 0.000 0.769 62 G HN 0.626 nan 8.290 nan 0.000 0.547 63 Y N 0.666 120.928 120.300 -0.063 0.000 2.165 63 Y HA -0.010 4.540 4.550 0.000 0.000 0.286 63 Y C 2.794 178.737 175.900 0.072 0.000 1.155 63 Y CA 0.688 58.723 58.100 -0.109 0.000 1.164 63 Y CB -0.623 37.758 38.460 -0.131 0.000 0.978 63 Y HN 0.085 nan 8.280 nan 0.000 0.513 64 L N -0.803 120.544 121.223 0.207 0.000 2.046 64 L HA -0.214 4.126 4.340 0.000 0.000 0.208 64 L C 2.207 179.137 176.870 0.100 0.000 1.077 64 L CA 1.309 56.238 54.840 0.147 0.000 0.747 64 L CB -0.599 41.521 42.059 0.102 0.000 0.896 64 L HN 0.220 nan 8.230 nan 0.000 0.432 65 I N -0.989 119.617 120.570 0.060 0.000 2.252 65 I HA -0.330 3.840 4.170 0.000 0.000 0.245 65 I C 2.847 178.989 176.117 0.041 0.000 1.102 65 I CA 0.924 62.243 61.300 0.032 0.000 1.385 65 I CB -0.384 37.615 38.000 -0.001 0.000 1.064 65 I HN 0.423 nan 8.210 nan 0.000 0.414 66 C N 1.398 120.733 119.300 0.059 0.000 2.413 66 C HA -0.139 4.321 4.460 0.000 0.000 0.276 66 C C 3.020 178.080 174.990 0.118 0.000 1.248 66 C CA 1.329 60.398 59.018 0.085 0.000 1.742 66 C CB -1.612 26.208 27.740 0.133 0.000 2.017 66 C HN 0.641 nan 8.230 nan 0.000 0.481 67 G N 0.137 109.037 108.800 0.166 0.000 2.446 67 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 67 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 67 G C 1.759 176.694 174.900 0.059 0.000 1.168 67 G CA 1.039 46.211 45.100 0.120 0.000 0.771 67 G HN 0.698 nan 8.290 nan 0.000 0.551 68 K N -0.173 120.258 120.400 0.052 0.000 2.103 68 K HA 0.038 4.358 4.320 0.000 0.000 0.207 68 K C 2.511 179.120 176.600 0.016 0.000 1.048 68 K CA 0.862 57.166 56.287 0.029 0.000 0.930 68 K CB -0.260 32.256 32.500 0.025 0.000 0.716 68 K HN 0.284 nan 8.250 nan 0.000 0.444 69 L N 0.796 122.029 121.223 0.016 0.000 2.072 69 L HA -0.145 4.195 4.340 0.000 0.000 0.205 69 L C 2.215 179.082 176.870 -0.004 0.000 1.079 69 L CA 0.977 55.819 54.840 0.003 0.000 0.752 69 L CB -0.258 41.801 42.059 -0.000 0.000 0.906 69 L HN 0.018 nan 8.230 nan 0.000 0.436 70 K N 0.469 120.866 120.400 -0.005 0.000 2.217 70 K HA -0.084 4.236 4.320 0.000 0.000 0.202 70 K C 1.892 178.473 176.600 -0.031 0.000 1.051 70 K CA 1.033 57.303 56.287 -0.029 0.000 0.952 70 K CB -0.062 32.407 32.500 -0.052 0.000 0.736 70 K HN 0.340 nan 8.250 nan 0.000 0.453 71 K N 0.794 121.185 120.400 -0.015 0.000 2.365 71 K HA -0.029 4.291 4.320 0.000 0.000 0.197 71 K C 0.425 177.019 176.600 -0.010 0.000 1.042 71 K CA 0.002 56.281 56.287 -0.013 0.000 0.987 71 K CB 0.128 32.626 32.500 -0.004 0.000 0.779 71 K HN 0.049 nan 8.250 nan 0.000 0.484 72 D N 1.713 122.109 120.400 -0.007 0.000 2.417 72 D HA -0.075 4.565 4.640 0.000 0.000 0.250 72 D C 0.493 176.788 176.300 -0.008 0.000 1.166 72 D CA 0.280 54.277 54.000 -0.006 0.000 0.881 72 D CB 1.296 42.094 40.800 -0.004 0.000 1.164 72 D HN -0.037 nan 8.370 nan 0.000 0.467 73 D N 2.395 122.791 120.400 -0.007 0.000 2.178 73 D HA -0.151 4.489 4.640 0.000 0.000 0.201 73 D C 0.922 177.218 176.300 -0.007 0.000 0.980 73 D CA 1.156 55.152 54.000 -0.007 0.000 0.842 73 D CB 0.407 41.204 40.800 -0.005 0.000 0.948 73 D HN 0.381 nan 8.370 nan 0.000 0.472 74 D N -0.733 119.664 120.400 -0.005 0.000 2.201 74 D HA 0.024 4.664 4.640 0.000 0.000 0.209 74 D C 1.692 177.989 176.300 -0.006 0.000 0.961 74 D CA 0.464 54.461 54.000 -0.004 0.000 0.861 74 D CB 0.112 40.910 40.800 -0.003 0.000 0.997 74 D HN 0.297 nan 8.370 nan 0.000 0.486 75 L N 1.473 122.692 121.223 -0.007 0.000 2.611 75 L HA 0.125 4.465 4.340 0.000 0.000 0.229 75 L C 2.187 179.050 176.870 -0.012 0.000 1.137 75 L CA -0.052 54.783 54.840 -0.008 0.000 0.901 75 L CB -0.085 41.970 42.059 -0.007 0.000 1.098 75 L HN -0.005 nan 8.230 nan 0.000 0.456 76 K N -0.266 120.126 120.400 -0.014 0.000 2.103 76 K HA -0.149 4.171 4.320 0.000 0.000 0.207 76 K C 0.909 177.496 176.600 -0.021 0.000 1.048 76 K CA 1.439 57.713 56.287 -0.021 0.000 0.930 76 K CB -0.221 32.265 32.500 -0.024 0.000 0.716 76 K HN 0.265 nan 8.250 nan 0.000 0.444 77 N N 1.241 119.933 118.700 -0.013 0.000 2.322 77 N HA 0.060 4.800 4.740 0.000 0.000 0.194 77 N C -0.567 174.938 175.510 -0.007 0.000 1.126 77 N CA 0.073 53.118 53.050 -0.009 0.000 0.845 77 N CB 0.571 39.055 38.487 -0.004 0.000 0.976 77 N HN -0.014 nan 8.380 nan 0.000 0.475 78 V N 3.313 123.220 119.914 -0.011 0.000 2.427 78 V HA 0.165 4.285 4.120 0.000 0.000 0.268 78 V C -2.008 174.075 176.094 -0.020 0.000 1.046 78 V CA -1.475 60.818 62.300 -0.013 0.000 0.970 78 V CB 0.782 32.596 31.823 -0.014 0.000 1.001 78 V HN -0.047 nan 8.190 nan 0.000 0.476 79 P HA 0.150 nan 4.420 nan 0.000 0.263 79 P C -0.717 176.550 177.300 -0.055 0.000 1.195 79 P CA 0.257 63.338 63.100 -0.033 0.000 0.762 79 P CB 0.242 31.923 31.700 -0.031 0.000 0.799 80 I N 4.018 124.546 120.570 -0.070 0.000 2.436 80 I HA 0.250 4.420 4.170 0.000 0.000 0.289 80 I C -0.252 175.765 176.117 -0.167 0.000 1.010 80 I CA -0.841 60.397 61.300 -0.104 0.000 1.098 80 I CB 1.876 39.823 38.000 -0.088 0.000 1.266 80 I HN 0.000 nan 8.210 nan 0.000 0.434 81 V N 6.504 126.310 119.914 -0.181 0.000 2.313 81 V HA 0.384 4.504 4.120 0.000 0.000 0.278 81 V C 0.401 176.346 176.094 -0.249 0.000 1.017 81 V CA -0.607 61.555 62.300 -0.230 0.000 0.823 81 V CB 1.799 33.519 31.823 -0.171 0.000 1.010 81 V HN 0.400 nan 8.190 nan 0.000 0.443 82 I N 6.400 126.743 120.570 -0.378 0.000 2.529 82 I HA 0.373 4.543 4.170 0.000 0.000 0.284 82 I C 0.168 176.192 176.117 -0.156 0.000 1.082 82 I CA 0.233 61.355 61.300 -0.296 0.000 1.406 82 I CB 1.288 39.071 38.000 -0.362 0.000 1.405 82 I HN 0.607 nan 8.210 nan 0.000 0.548 83 I N 2.649 123.183 120.570 -0.059 0.000 2.569 83 I HA 0.981 5.151 4.170 0.000 0.000 0.296 83 I C 0.033 176.213 176.117 0.105 0.000 1.028 83 I CA -0.353 60.978 61.300 0.052 0.000 1.082 83 I CB 2.182 40.185 38.000 0.004 0.000 1.264 83 I HN 0.651 nan 8.210 nan 0.000 0.429 84 G N 3.871 112.802 108.800 0.219 0.000 2.351 84 G HA2 -0.015 3.945 3.960 0.000 0.000 0.279 84 G HA3 -0.015 3.945 3.960 0.000 0.000 0.279 84 G C -1.736 173.202 174.900 0.063 0.000 1.297 84 G CA -0.887 44.286 45.100 0.121 0.000 0.886 84 G HN 0.820 nan 8.290 nan 0.000 0.493 85 N N 1.740 120.404 118.700 -0.059 0.000 2.483 85 N HA 0.227 4.967 4.740 0.000 0.000 0.264 85 N C -1.104 174.061 175.510 -0.574 0.000 1.197 85 N CA -0.992 51.943 53.050 -0.192 0.000 0.927 85 N CB 1.769 40.188 38.487 -0.113 0.000 1.065 85 N HN 0.170 nan 8.380 nan 0.000 0.461 86 P HA -0.055 nan 4.420 nan 0.000 0.239 86 P C 0.283 177.164 177.300 -0.697 0.000 1.184 86 P CA 0.546 62.881 63.100 -1.274 0.000 0.760 86 P CB 0.131 31.514 31.700 -0.529 0.000 0.884 87 D N -0.214 119.959 120.400 -0.379 0.000 2.378 87 D HA -0.067 4.573 4.640 0.000 0.000 0.222 87 D C 1.713 177.934 176.300 -0.133 0.000 0.980 87 D CA 0.968 54.855 54.000 -0.190 0.000 0.907 87 D CB -1.183 39.550 40.800 -0.113 0.000 0.899 87 D HN 0.210 nan 8.370 nan 0.000 0.527 88 G N -1.415 107.308 108.800 -0.129 0.000 3.192 88 G HA2 0.082 4.042 3.960 0.000 0.000 0.239 88 G HA3 0.082 4.042 3.960 0.000 0.000 0.239 88 G C 0.735 175.663 174.900 0.047 0.000 1.084 88 G CA -0.343 44.736 45.100 -0.035 0.000 0.784 88 G HN 0.046 nan 8.290 nan 0.000 0.540 89 F N 2.285 122.186 119.950 -0.081 0.000 2.113 89 F HA 0.119 4.646 4.527 0.000 0.000 0.297 89 F C 2.871 178.468 175.800 -0.338 0.000 1.103 89 F CA 0.348 58.177 58.000 -0.286 0.000 1.248 89 F CB -1.086 37.781 39.000 -0.222 0.000 0.999 89 F HN 0.231 nan 8.300 nan 0.000 0.475 90 A N -0.135 122.686 122.820 0.001 0.000 1.883 90 A HA -0.252 4.068 4.320 0.000 0.000 0.217 90 A C 2.182 179.722 177.584 -0.073 0.000 1.186 90 A CA 1.879 53.886 52.037 -0.051 0.000 0.624 90 A CB -0.978 18.003 19.000 -0.031 0.000 0.822 90 A HN 0.451 nan 8.150 nan 0.000 0.444 91 Q N -1.699 118.060 119.800 -0.068 0.000 2.050 91 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 91 Q C 2.242 178.198 176.000 -0.073 0.000 0.980 91 Q CA 1.537 57.298 55.803 -0.070 0.000 0.840 91 Q CB -0.321 28.370 28.738 -0.078 0.000 0.898 91 Q HN 0.858 nan 8.270 nan 0.000 0.424 92 H N 0.644 119.595 119.070 -0.198 0.000 2.423 92 H HA 0.023 4.579 4.556 0.000 0.000 0.297 92 H C 1.894 177.217 175.328 -0.008 0.000 1.075 92 H CA 0.987 56.951 56.048 -0.140 0.000 1.342 92 H CB 0.351 29.982 29.762 -0.219 0.000 1.395 92 H HN 0.131 nan 8.280 nan 0.000 0.530 93 R N 0.630 121.073 120.500 -0.094 0.000 2.127 93 R HA -0.110 4.230 4.340 0.000 0.000 0.238 93 R C 2.199 178.468 176.300 -0.051 0.000 1.134 93 R CA 1.270 57.317 56.100 -0.089 0.000 0.975 93 R CB 0.067 30.245 30.300 -0.202 0.000 0.865 93 R HN 0.337 nan 8.270 nan 0.000 0.447 94 K N 0.216 120.581 120.400 -0.058 0.000 2.288 94 K HA 0.031 4.351 4.320 0.000 0.000 0.201 94 K C 0.609 177.203 176.600 -0.009 0.000 1.048 94 K CA 0.357 56.624 56.287 -0.032 0.000 0.956 94 K CB 0.038 32.513 32.500 -0.042 0.000 0.746 94 K HN 0.085 nan 8.250 nan 0.000 0.461 95 L N 1.692 122.882 121.223 -0.055 0.000 2.461 95 L HA 0.028 4.368 4.340 0.000 0.000 0.272 95 L C 1.710 178.577 176.870 -0.005 0.000 1.197 95 L CA -0.070 54.722 54.840 -0.081 0.000 0.836 95 L CB 0.445 42.363 42.059 -0.235 0.000 1.105 95 L HN 0.051 nan 8.230 nan 0.000 0.477 96 K N 2.195 122.574 120.400 -0.036 0.000 2.103 96 K HA -0.125 4.195 4.320 0.000 0.000 0.207 96 K C 1.192 177.667 176.600 -0.207 0.000 1.048 96 K CA 1.473 57.722 56.287 -0.063 0.000 0.930 96 K CB 0.065 32.534 32.500 -0.052 0.000 0.716 96 K HN 0.786 nan 8.250 nan 0.000 0.444 97 A N 2.042 124.760 122.820 -0.170 0.000 2.648 97 A HA 0.070 4.390 4.320 0.000 0.000 0.269 97 A C -0.490 177.006 177.584 -0.148 0.000 1.392 97 A CA -0.450 51.487 52.037 -0.167 0.000 1.019 97 A CB -1.008 17.955 19.000 -0.062 0.000 1.009 97 A HN 0.551 nan 8.150 nan 0.000 0.565 98 H N -1.783 117.259 119.070 -0.046 0.000 2.757 98 H HA 0.607 5.163 4.556 0.000 0.000 0.370 98 H C 0.503 175.944 175.328 0.187 0.000 1.172 98 H CA -0.451 55.638 56.048 0.067 0.000 1.426 98 H CB 0.400 30.227 29.762 0.109 0.000 1.438 98 H HN 0.250 nan 8.280 nan 0.000 0.612 99 A N 1.976 125.086 122.820 0.482 0.000 2.327 99 A HA 0.102 4.422 4.320 0.000 0.000 0.255 99 A C 0.651 178.311 177.584 0.127 0.000 1.099 99 A CA 0.041 52.120 52.037 0.070 0.000 0.801 99 A CB -0.040 18.706 19.000 -0.424 0.000 1.062 99 A HN 0.933 nan 8.150 nan 0.000 0.496 100 D N -0.348 120.039 120.400 -0.021 0.000 2.103 100 D HA 0.048 4.688 4.640 0.000 0.000 0.199 100 D C 0.321 176.587 176.300 -0.057 0.000 0.978 100 D CA 1.537 55.548 54.000 0.018 0.000 0.829 100 D CB 0.180 40.971 40.800 -0.014 0.000 0.981 100 D HN 0.680 nan 8.370 nan 0.000 0.464 101 E N -1.293 118.777 120.200 -0.217 0.000 2.429 101 E HA 0.422 4.772 4.350 0.000 0.000 0.276 101 E C -1.306 174.995 176.600 -0.499 0.000 0.953 101 E CA -0.779 55.503 56.400 -0.197 0.000 0.787 101 E CB 2.066 31.699 29.700 -0.112 0.000 1.307 101 E HN 0.020 nan 8.360 nan 0.000 0.458 102 Y N -0.384 119.730 120.300 -0.310 0.000 2.406 102 Y HA 0.449 4.999 4.550 0.000 0.000 0.340 102 Y C -0.557 175.048 175.900 -0.492 0.000 0.975 102 Y CA -0.970 56.747 58.100 -0.638 0.000 1.056 102 Y CB 2.088 39.766 38.460 -1.303 0.000 1.210 102 Y HN 0.136 nan 8.280 nan 0.000 0.448 103 V N 2.755 122.564 119.914 -0.175 0.000 2.531 103 V HA 0.713 4.833 4.120 0.000 0.000 0.301 103 V C -0.124 176.163 176.094 0.322 0.000 1.034 103 V CA -1.092 61.247 62.300 0.065 0.000 0.865 103 V CB 1.463 33.298 31.823 0.020 0.000 0.995 103 V HN 0.905 nan 8.190 nan 0.000 0.424 104 A N 4.802 127.865 122.820 0.405 0.000 2.401 104 A HA 0.514 4.834 4.320 0.000 0.000 0.259 104 A C 0.238 177.920 177.584 0.164 0.000 1.103 104 A CA -0.285 51.961 52.037 0.349 0.000 0.789 104 A CB 0.212 19.354 19.000 0.236 0.000 1.035 104 A HN 0.818 nan 8.150 nan 0.000 0.491 105 K N 2.432 122.897 120.400 0.109 0.000 2.218 105 K HA 0.372 4.692 4.320 0.000 0.000 0.276 105 K C -2.194 174.424 176.600 0.030 0.000 1.022 105 K CA -1.274 55.045 56.287 0.055 0.000 0.946 105 K CB 0.458 32.978 32.500 0.035 0.000 1.000 105 K HN 0.599 nan 8.250 nan 0.000 0.468 106 P HA 0.078 nan 4.420 nan 0.000 0.276 106 P C -0.608 176.710 177.300 0.030 0.000 1.235 106 P CA -0.395 62.718 63.100 0.022 0.000 0.772 106 P CB 0.720 32.428 31.700 0.014 0.000 0.871 107 V N 3.395 123.325 119.914 0.027 0.000 2.555 107 V HA 0.030 4.150 4.120 0.000 0.000 0.286 107 V C 0.758 176.863 176.094 0.017 0.000 1.044 107 V CA -0.063 62.252 62.300 0.026 0.000 1.026 107 V CB 0.677 32.510 31.823 0.017 0.000 0.981 107 V HN 0.586 nan 8.190 nan 0.000 0.480 108 D N 3.955 124.366 120.400 0.018 0.000 2.336 108 D HA 0.347 4.987 4.640 0.000 0.000 0.249 108 D C 0.897 177.201 176.300 0.008 0.000 1.213 108 D CA 0.294 54.302 54.000 0.013 0.000 0.870 108 D CB 1.745 42.555 40.800 0.016 0.000 1.076 108 D HN 0.574 nan 8.370 nan 0.000 0.483 109 A N 3.582 126.405 122.820 0.006 0.000 1.902 109 A HA -0.165 4.155 4.320 0.000 0.000 0.217 109 A C 1.986 179.572 177.584 0.004 0.000 1.181 109 A CA 2.323 54.361 52.037 0.001 0.000 0.623 109 A CB -1.018 17.984 19.000 0.004 0.000 0.818 109 A HN 0.678 nan 8.150 nan 0.000 0.443 110 D N -1.871 118.535 120.400 0.011 0.000 2.178 110 D HA 0.038 4.678 4.640 0.000 0.000 0.202 110 D C 2.203 178.512 176.300 0.015 0.000 0.974 110 D CA 2.362 56.371 54.000 0.016 0.000 0.841 110 D CB -0.820 nan 40.800 nan 0.000 0.953 110 D HN 0.759 nan 8.370 nan 0.000 0.478 111 Q N -0.668 119.138 119.800 0.010 0.000 2.123 111 Q HA 0.287 4.627 4.340 0.000 0.000 0.199 111 Q C 2.313 178.311 176.000 -0.004 0.000 0.966 111 Q CA 1.301 57.109 55.803 0.008 0.000 0.845 111 Q CB -0.679 28.066 28.738 0.011 0.000 0.907 111 Q HN 0.613 nan 8.270 nan 0.000 0.439 112 L N 0.116 121.331 121.223 -0.014 0.000 2.141 112 L HA -0.058 4.282 4.340 0.000 0.000 0.209 112 L C 2.477 179.309 176.870 -0.063 0.000 1.094 112 L CA 1.350 56.164 54.840 -0.042 0.000 0.763 112 L CB -0.186 41.844 42.059 -0.048 0.000 0.908 112 L HN 0.291 nan 8.230 nan 0.000 0.437 113 V N 0.044 119.940 119.914 -0.031 0.000 2.295 113 V HA -0.271 3.849 4.120 0.000 0.000 0.246 113 V C 2.997 179.110 176.094 0.032 0.000 1.049 113 V CA 2.129 64.427 62.300 -0.003 0.000 1.024 113 V CB -1.265 30.594 31.823 0.061 0.000 0.648 113 V HN 0.655 nan 8.190 nan 0.000 0.447 114 E N 0.170 120.389 120.200 0.032 0.000 2.110 114 E HA -0.287 4.063 4.350 0.000 0.000 0.193 114 E C 2.262 178.874 176.600 0.021 0.000 0.988 114 E CA 1.684 58.108 56.400 0.039 0.000 0.804 114 E CB -0.610 29.108 29.700 0.028 0.000 0.745 114 E HN 0.630 nan 8.360 nan 0.000 0.458 115 R N -0.429 120.065 120.500 -0.009 0.000 2.090 115 R HA 0.085 4.425 4.340 0.000 0.000 0.228 115 R C 2.655 178.925 176.300 -0.052 0.000 1.110 115 R CA 1.302 57.386 56.100 -0.027 0.000 0.973 115 R CB -0.370 29.905 30.300 -0.041 0.000 0.869 115 R HN 0.406 nan 8.270 nan 0.000 0.440 116 A N 0.203 122.960 122.820 -0.105 0.000 1.902 116 A HA -0.069 4.251 4.320 0.000 0.000 0.217 116 A C 2.308 179.857 177.584 -0.058 0.000 1.181 116 A CA 1.687 53.598 52.037 -0.210 0.000 0.623 116 A CB -1.157 17.531 19.000 -0.519 0.000 0.818 116 A HN 0.563 nan 8.150 nan 0.000 0.443 117 G N -0.717 108.145 108.800 0.102 0.000 2.408 117 G HA2 0.060 4.020 3.960 0.000 0.000 0.217 117 G HA3 0.060 4.020 3.960 0.000 0.000 0.217 117 G C 1.686 176.654 174.900 0.113 0.000 1.150 117 G CA 1.294 46.535 45.100 0.235 0.000 0.776 117 G HN 0.773 nan 8.290 nan 0.000 0.542 118 A N 0.404 123.259 122.820 0.058 0.000 1.930 118 A HA 0.151 4.471 4.320 0.000 0.000 0.217 118 A C 2.407 180.007 177.584 0.027 0.000 1.175 118 A CA 1.122 53.180 52.037 0.035 0.000 0.627 118 A CB -0.312 18.700 19.000 0.019 0.000 0.815 118 A HN 0.355 nan 8.150 nan 0.000 0.443 119 L N -0.706 120.526 121.223 0.014 0.000 2.044 119 L HA 0.097 4.437 4.340 0.000 0.000 0.205 119 L C 1.219 178.105 176.870 0.027 0.000 1.075 119 L CA 1.024 55.867 54.840 0.006 0.000 0.747 119 L CB -0.333 41.712 42.059 -0.024 0.000 0.903 119 L HN 0.623 nan 8.230 nan 0.000 0.435 120 I N 0.000 120.602 120.570 0.054 0.000 2.984 120 I HA 0.000 4.170 4.170 0.000 0.000 0.288 120 I CA 0.000 61.354 61.300 0.090 0.000 1.566 120 I CB 0.000 38.061 38.000 0.101 0.000 1.214 120 I HN 0.000 nan 8.210 nan 0.000 0.494