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 3ncq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIVRA EKFPEVKAAL EERGFYGMTV TDVKGRGQQG GMQIQFRGRT DATA SEQUENCE MEVTLLPKVK LEIVVKDDAV EEVIGLIVNS AFTGSPGDGK IFIIPVEDVV DATA SEQUENCE RIRTGERGDD SLEHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 1.002 121.404 120.400 0.003 0.000 2.477 2 K HA 0.575 4.895 4.320 -0.000 0.000 0.255 2 K C -1.645 174.957 176.600 0.004 0.000 0.952 2 K CA -0.769 55.520 56.287 0.004 0.000 0.826 2 K CB 2.871 35.370 32.500 -0.003 0.000 1.331 2 K HN 0.745 nan 8.250 nan 0.000 0.437 3 K N 2.957 123.365 120.400 0.012 0.000 2.234 3 K HA 0.372 4.692 4.320 -0.000 0.000 0.277 3 K C -0.612 175.998 176.600 0.017 0.000 1.038 3 K CA -0.372 55.925 56.287 0.017 0.000 0.888 3 K CB 0.462 32.978 32.500 0.026 0.000 1.091 3 K HN 0.526 nan 8.250 nan 0.000 0.467 4 I N 4.006 124.575 120.570 -0.001 0.000 2.312 4 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 4 I C -0.216 175.904 176.117 0.004 0.000 1.008 4 I CA -0.447 60.846 61.300 -0.012 0.000 1.226 4 I CB 1.423 39.385 38.000 -0.064 0.000 1.371 4 I HN 0.656 nan 8.210 nan 0.000 0.468 5 E N 5.897 126.118 120.200 0.035 0.000 2.114 5 E HA 0.654 5.004 4.350 -0.000 0.000 0.266 5 E C -1.085 175.487 176.600 -0.047 0.000 0.896 5 E CA -0.590 55.842 56.400 0.053 0.000 0.750 5 E CB 1.366 31.175 29.700 0.183 0.000 1.121 5 E HN 0.722 nan 8.360 nan 0.000 0.413 6 A N 5.351 128.134 122.820 -0.062 0.000 2.342 6 A HA 0.553 4.873 4.320 -0.000 0.000 0.323 6 A C -0.938 176.593 177.584 -0.088 0.000 1.125 6 A CA -0.749 51.210 52.037 -0.130 0.000 0.785 6 A CB 0.775 19.730 19.000 -0.075 0.000 1.221 6 A HN 0.562 nan 8.150 nan 0.000 0.463 7 I N 3.897 124.387 120.570 -0.134 0.000 2.330 7 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 7 I C 0.178 176.266 176.117 -0.049 0.000 1.001 7 I CA -0.440 60.822 61.300 -0.064 0.000 1.193 7 I CB 0.540 38.516 38.000 -0.040 0.000 1.345 7 I HN 0.523 nan 8.210 nan 0.000 0.461 8 V N 4.412 124.322 119.914 -0.008 0.000 3.126 8 V HA 0.662 4.782 4.120 -0.000 0.000 0.314 8 V C 0.092 176.202 176.094 0.025 0.000 1.138 8 V CA -1.306 61.005 62.300 0.020 0.000 1.034 8 V CB 2.045 33.916 31.823 0.080 0.000 1.075 8 V HN 0.656 nan 8.190 nan 0.000 0.442 9 R N 1.180 121.695 120.500 0.024 0.000 2.543 9 R HA 0.526 4.865 4.340 -0.000 0.000 0.277 9 R C 1.448 177.784 176.300 0.060 0.000 1.074 9 R CA 0.266 56.377 56.100 0.020 0.000 1.076 9 R CB 1.085 31.385 30.300 0.001 0.000 0.993 9 R HN 1.011 nan 8.270 nan 0.000 0.459 10 A N 2.849 125.694 122.820 0.043 0.000 1.972 10 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 10 A C 1.632 179.273 177.584 0.095 0.000 1.169 10 A CA 1.485 53.564 52.037 0.070 0.000 0.635 10 A CB -0.236 18.782 19.000 0.029 0.000 0.810 10 A HN 0.792 nan 8.150 nan 0.000 0.446 11 E N -0.033 120.199 120.200 0.053 0.000 2.204 11 E HA -0.103 4.246 4.350 -0.000 0.000 0.195 11 E C 1.659 178.286 176.600 0.045 0.000 0.990 11 E CA 1.088 57.512 56.400 0.040 0.000 0.821 11 E CB 0.055 29.762 29.700 0.013 0.000 0.750 11 E HN 0.401 nan 8.360 nan 0.000 0.477 12 K N -0.727 119.707 120.400 0.057 0.000 2.354 12 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 12 K C 1.542 178.169 176.600 0.044 0.000 1.038 12 K CA -0.052 56.257 56.287 0.038 0.000 1.052 12 K CB -0.109 32.407 32.500 0.027 0.000 0.861 12 K HN 0.133 nan 8.250 nan 0.000 0.535 13 F N 3.644 123.589 119.950 -0.007 0.000 2.120 13 F HA -0.133 4.394 4.527 0.000 0.000 0.300 13 F C -1.088 174.715 175.800 0.005 0.000 1.095 13 F CA 1.130 59.128 58.000 -0.003 0.000 1.249 13 F CB -0.945 38.053 39.000 -0.004 0.000 0.995 13 F HN 0.010 nan 8.300 nan 0.000 0.480 14 P HA -0.172 nan 4.420 nan 0.000 0.216 14 P C 1.266 178.406 177.300 -0.266 0.000 1.150 14 P CA 1.977 64.917 63.100 -0.266 0.000 0.837 14 P CB -0.103 31.560 31.700 -0.062 0.000 0.786 15 E N -0.766 119.329 120.200 -0.176 0.000 2.106 15 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 15 E C 1.949 178.451 176.600 -0.163 0.000 0.984 15 E CA 0.816 57.142 56.400 -0.124 0.000 0.806 15 E CB -0.470 29.192 29.700 -0.062 0.000 0.750 15 E HN 0.031 nan 8.360 nan 0.000 0.458 16 V N 1.789 121.563 119.914 -0.233 0.000 2.295 16 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 16 V C 2.397 178.328 176.094 -0.272 0.000 1.049 16 V CA 1.918 64.090 62.300 -0.214 0.000 1.024 16 V CB -0.428 31.295 31.823 -0.167 0.000 0.648 16 V HN 0.212 nan 8.190 nan 0.000 0.447 17 K N 0.322 120.404 120.400 -0.530 0.000 2.026 17 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 17 K C 2.184 178.695 176.600 -0.148 0.000 1.048 17 K CA 1.657 57.712 56.287 -0.386 0.000 0.929 17 K CB -0.343 31.817 32.500 -0.568 0.000 0.713 17 K HN 0.413 nan 8.250 nan 0.000 0.439 18 A N 1.060 123.792 122.820 -0.147 0.000 1.902 18 A HA -0.085 4.234 4.320 -0.000 0.000 0.217 18 A C 2.343 179.918 177.584 -0.015 0.000 1.181 18 A CA 1.822 53.828 52.037 -0.053 0.000 0.623 18 A CB -0.828 18.139 19.000 -0.055 0.000 0.818 18 A HN 0.501 nan 8.150 nan 0.000 0.443 19 A N -0.167 122.631 122.820 -0.037 0.000 1.883 19 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 19 A C 2.192 179.796 177.584 0.033 0.000 1.186 19 A CA 1.603 53.635 52.037 -0.008 0.000 0.624 19 A CB -0.650 18.332 19.000 -0.031 0.000 0.822 19 A HN 0.480 nan 8.150 nan 0.000 0.444 20 L N -0.862 120.377 121.223 0.026 0.000 2.017 20 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 20 L C 2.638 179.622 176.870 0.190 0.000 1.073 20 L CA 1.792 56.698 54.840 0.109 0.000 0.745 20 L CB -0.648 41.450 42.059 0.064 0.000 0.894 20 L HN 0.468 nan 8.230 nan 0.000 0.432 21 E N 0.032 120.329 120.200 0.161 0.000 2.110 21 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 21 E C 2.045 178.761 176.600 0.192 0.000 0.988 21 E CA 1.157 57.709 56.400 0.252 0.000 0.804 21 E CB -0.068 29.785 29.700 0.254 0.000 0.745 21 E HN 0.512 nan 8.360 nan 0.000 0.458 22 E N 0.269 120.542 120.200 0.121 0.000 2.204 22 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 22 E C 1.485 178.122 176.600 0.062 0.000 0.990 22 E CA 0.589 57.041 56.400 0.087 0.000 0.821 22 E CB 0.156 29.891 29.700 0.059 0.000 0.750 22 E HN 0.024 nan 8.360 nan 0.000 0.477 23 R N -0.552 119.994 120.500 0.076 0.000 2.427 23 R HA 0.126 4.465 4.340 -0.000 0.000 0.262 23 R C 0.840 177.045 176.300 -0.159 0.000 0.943 23 R CA 0.600 56.728 56.100 0.047 0.000 1.081 23 R CB 0.879 31.306 30.300 0.212 0.000 1.166 23 R HN 0.291 nan 8.270 nan 0.000 0.534 24 G N 0.889 109.526 108.800 -0.271 0.000 2.157 24 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 24 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 24 G C -0.100 174.316 174.900 -0.805 0.000 0.979 24 G CA -0.361 44.328 45.100 -0.684 0.000 0.650 24 G HN 0.272 nan 8.290 nan 0.000 0.529 25 F N 1.024 120.773 119.950 -0.335 0.000 2.404 25 F HA 0.568 5.094 4.527 -0.000 0.000 0.359 25 F C 1.344 177.110 175.800 -0.057 0.000 1.134 25 F CA -0.392 57.446 58.000 -0.270 0.000 1.160 25 F CB 0.448 39.278 39.000 -0.285 0.000 1.186 25 F HN 0.152 nan 8.300 nan 0.000 0.526 26 Y N 1.076 121.488 120.300 0.186 0.000 2.558 26 Y HA 0.233 4.783 4.550 -0.000 0.000 0.273 26 Y C 1.739 177.713 175.900 0.124 0.000 1.100 26 Y CA -0.572 57.605 58.100 0.129 0.000 1.276 26 Y CB 0.486 38.999 38.460 0.089 0.000 1.196 26 Y HN 0.566 nan 8.280 nan 0.000 0.527 27 G N 2.418 111.387 108.800 0.281 0.000 2.355 27 G HA2 0.511 4.471 3.960 -0.000 0.000 0.276 27 G HA3 0.511 4.471 3.960 -0.000 0.000 0.276 27 G C -0.524 174.473 174.900 0.161 0.000 1.198 27 G CA -0.257 44.958 45.100 0.192 0.000 0.876 27 G HN 0.175 nan 8.290 nan 0.000 0.478 28 M N 0.396 120.078 119.600 0.136 0.000 2.562 28 M HA 0.554 5.034 4.480 -0.000 0.000 0.281 28 M C -1.363 174.995 176.300 0.096 0.000 1.195 28 M CA -0.818 54.555 55.300 0.121 0.000 0.888 28 M CB 2.022 34.718 32.600 0.160 0.000 1.731 28 M HN 0.222 nan 8.290 nan 0.000 0.493 29 T N 1.788 116.383 114.554 0.069 0.000 2.848 29 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 29 T C -1.053 173.648 174.700 0.002 0.000 0.995 29 T CA -0.565 61.556 62.100 0.035 0.000 0.970 29 T CB 2.112 70.996 68.868 0.026 0.000 0.976 29 T HN 0.534 nan 8.240 nan 0.000 0.441 30 V N 3.072 122.961 119.914 -0.041 0.000 2.656 30 V HA 0.696 4.816 4.120 -0.000 0.000 0.307 30 V C -0.187 175.830 176.094 -0.129 0.000 1.051 30 V CA -0.657 61.558 62.300 -0.142 0.000 0.893 30 V CB 2.367 34.029 31.823 -0.268 0.000 0.999 30 V HN 0.988 nan 8.190 nan 0.000 0.426 31 T N 2.347 116.819 114.554 -0.136 0.000 2.876 31 T HA 0.377 4.727 4.350 -0.000 0.000 0.289 31 T C -1.046 173.586 174.700 -0.115 0.000 1.014 31 T CA -0.600 61.443 62.100 -0.095 0.000 0.986 31 T CB 1.573 70.407 68.868 -0.056 0.000 1.021 31 T HN 0.595 nan 8.240 nan 0.000 0.458 32 D N 2.625 122.970 120.400 -0.092 0.000 2.312 32 D HA 0.424 5.064 4.640 -0.000 0.000 0.252 32 D C 0.357 176.626 176.300 -0.052 0.000 1.150 32 D CA 0.026 53.978 54.000 -0.079 0.000 0.870 32 D CB 1.323 42.086 40.800 -0.062 0.000 1.153 32 D HN 0.400 nan 8.370 nan 0.000 0.457 33 V N -0.451 119.435 119.914 -0.046 0.000 3.156 33 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 33 V C -0.508 175.573 176.094 -0.022 0.000 1.208 33 V CA -0.935 61.349 62.300 -0.027 0.000 1.063 33 V CB 2.376 34.190 31.823 -0.016 0.000 1.098 33 V HN 0.271 nan 8.190 nan 0.000 0.452 34 K N -0.248 120.145 120.400 -0.012 0.000 2.395 34 K HA 0.865 5.185 4.320 -0.000 0.000 0.247 34 K C -0.463 176.136 176.600 -0.002 0.000 0.973 34 K CA -0.288 55.993 56.287 -0.010 0.000 0.828 34 K CB 2.384 34.877 32.500 -0.011 0.000 1.272 34 K HN 1.312 nan 8.250 nan 0.000 0.439 35 G N 0.762 109.561 108.800 -0.001 0.000 2.660 35 G HA2 0.620 4.580 3.960 -0.000 0.000 0.290 35 G HA3 0.620 4.580 3.960 -0.000 0.000 0.290 35 G C -1.673 173.228 174.900 0.003 0.000 1.432 35 G CA -0.883 44.221 45.100 0.008 0.000 0.807 35 G HN 0.643 nan 8.290 nan 0.000 0.485 36 R N -1.045 119.460 120.500 0.009 0.000 2.836 36 R HA 0.886 5.226 4.340 -0.000 0.000 0.269 36 R C 0.053 176.361 176.300 0.014 0.000 1.010 36 R CA -0.506 55.597 56.100 0.005 0.000 0.930 36 R CB 1.603 31.904 30.300 0.001 0.000 1.218 36 R HN 0.989 nan 8.270 nan 0.000 0.473 37 G N -0.502 108.303 108.800 0.009 0.000 3.217 37 G HA2 0.141 4.101 3.960 -0.000 0.000 0.213 37 G HA3 0.141 4.101 3.960 -0.000 0.000 0.213 37 G C -0.079 174.827 174.900 0.010 0.000 1.294 37 G CA -0.337 44.772 45.100 0.015 0.000 0.987 37 G HN 0.745 nan 8.290 nan 0.000 0.584 38 Q N -0.789 119.018 119.800 0.010 0.000 2.230 38 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 38 Q C 1.104 177.106 176.000 0.003 0.000 0.963 38 Q CA 0.699 56.507 55.803 0.008 0.000 0.866 38 Q CB -0.123 28.621 28.738 0.011 0.000 0.931 38 Q HN 0.419 nan 8.270 nan 0.000 0.452 39 Q N 0.336 120.135 119.800 -0.001 0.000 2.274 39 Q HA 0.242 4.582 4.340 -0.000 0.000 0.280 39 Q C 0.467 176.464 176.000 -0.005 0.000 1.047 39 Q CA 1.652 57.452 55.803 -0.005 0.000 0.907 39 Q CB 0.336 29.067 28.738 -0.011 0.000 1.171 39 Q HN 0.505 nan 8.270 nan 0.000 0.381 40 G N 2.295 111.092 108.800 -0.004 0.000 2.254 40 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.225 40 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.225 40 G C 0.736 175.637 174.900 0.002 0.000 1.003 40 G CA 0.014 45.113 45.100 -0.003 0.000 0.622 40 G HN 1.657 nan 8.290 nan 0.000 0.507 41 G N 0.053 108.855 108.800 0.003 0.000 2.596 41 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.295 41 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.295 41 G C 1.139 176.042 174.900 0.005 0.000 1.240 41 G CA 1.335 46.438 45.100 0.005 0.000 0.985 41 G HN 1.135 nan 8.290 nan 0.000 0.555 42 M N 1.381 120.985 119.600 0.007 0.000 2.447 42 M HA 0.133 4.613 4.480 -0.000 0.000 0.264 42 M C 1.030 177.336 176.300 0.009 0.000 1.095 42 M CA 1.814 57.118 55.300 0.007 0.000 1.125 42 M CB -0.219 32.385 32.600 0.007 0.000 1.389 42 M HN 0.700 nan 8.290 nan 0.000 0.459 43 Q N -0.402 119.405 119.800 0.011 0.000 2.578 43 Q HA 0.393 4.733 4.340 -0.000 0.000 0.284 43 Q C -1.467 174.545 176.000 0.019 0.000 0.960 43 Q CA -0.869 54.944 55.803 0.016 0.000 0.809 43 Q CB 1.814 30.564 28.738 0.021 0.000 1.462 43 Q HN -0.036 nan 8.270 nan 0.000 0.392 44 I N 1.736 122.322 120.570 0.025 0.000 2.607 44 I HA 0.143 4.313 4.170 -0.000 0.000 0.305 44 I C 1.102 177.258 176.117 0.065 0.000 0.995 44 I CA -0.621 60.697 61.300 0.030 0.000 1.148 44 I CB 1.670 39.673 38.000 0.005 0.000 1.323 44 I HN 0.734 nan 8.210 nan 0.000 0.461 45 Q N 3.705 123.550 119.800 0.075 0.000 1.927 45 Q HA -0.145 4.195 4.340 -0.000 0.000 0.210 45 Q C 0.656 176.762 176.000 0.177 0.000 1.001 45 Q CA 1.531 57.395 55.803 0.101 0.000 0.862 45 Q CB -0.477 28.313 28.738 0.086 0.000 0.934 45 Q HN 0.634 nan 8.270 nan 0.000 0.420 46 F N 0.862 120.810 119.950 -0.002 0.000 2.628 46 F HA 0.200 4.727 4.527 -0.000 0.000 0.346 46 F C 0.220 176.019 175.800 -0.002 0.000 1.188 46 F CA -0.492 57.507 58.000 -0.002 0.000 1.376 46 F CB 0.542 39.541 39.000 -0.002 0.000 1.104 46 F HN -0.018 nan 8.300 nan 0.000 0.616 47 R N 3.398 123.523 120.500 -0.624 0.000 3.130 47 R HA 0.254 4.594 4.340 -0.000 0.000 0.261 47 R C -0.619 175.362 176.300 -0.532 0.000 1.683 47 R CA -0.273 55.383 56.100 -0.740 0.000 1.095 47 R CB 0.697 30.308 30.300 -1.149 0.000 1.421 47 R HN 0.860 nan 8.270 nan 0.000 0.454 48 G N 4.346 112.990 108.800 -0.260 0.000 4.178 48 G HA2 0.264 4.224 3.960 -0.000 0.000 0.287 48 G HA3 0.264 4.224 3.960 -0.000 0.000 0.287 48 G C -0.379 174.468 174.900 -0.087 0.000 1.293 48 G CA -0.417 44.597 45.100 -0.144 0.000 1.393 48 G HN 0.215 nan 8.290 nan 0.000 0.623 49 R N 0.039 120.487 120.500 -0.085 0.000 2.778 49 R HA 0.544 4.884 4.340 -0.000 0.000 0.277 49 R C -0.456 175.870 176.300 0.044 0.000 0.977 49 R CA -0.605 55.483 56.100 -0.020 0.000 0.950 49 R CB 0.842 31.127 30.300 -0.025 0.000 1.165 49 R HN 0.097 nan 8.270 nan 0.000 0.474 50 T N 1.398 115.980 114.554 0.046 0.000 2.899 50 T HA 0.486 4.836 4.350 -0.000 0.000 0.284 50 T C 0.258 175.009 174.700 0.086 0.000 1.004 50 T CA -0.387 61.755 62.100 0.070 0.000 1.043 50 T CB 0.971 69.868 68.868 0.047 0.000 1.013 50 T HN 0.380 nan 8.240 nan 0.000 0.518 51 M N 1.763 121.420 119.600 0.094 0.000 2.530 51 M HA 0.355 4.834 4.480 -0.000 0.000 0.307 51 M C -0.255 176.069 176.300 0.040 0.000 1.161 51 M CA -0.803 54.545 55.300 0.081 0.000 0.903 51 M CB 1.874 34.531 32.600 0.096 0.000 1.711 51 M HN 0.789 nan 8.290 nan 0.000 0.451 52 E N 1.811 122.027 120.200 0.025 0.000 2.409 52 E HA 0.279 4.628 4.350 -0.000 0.000 0.257 52 E C -1.104 175.495 176.600 -0.000 0.000 1.150 52 E CA -0.848 55.559 56.400 0.012 0.000 0.942 52 E CB 0.536 30.241 29.700 0.008 0.000 0.979 52 E HN 0.442 nan 8.360 nan 0.000 0.447 53 V N 2.502 122.414 119.914 -0.003 0.000 2.521 53 V HA 0.020 4.140 4.120 -0.000 0.000 0.286 53 V C 0.224 176.309 176.094 -0.015 0.000 1.034 53 V CA -0.046 62.248 62.300 -0.011 0.000 1.045 53 V CB 0.813 32.632 31.823 -0.007 0.000 0.974 53 V HN 0.713 nan 8.190 nan 0.000 0.480 54 T N 6.867 121.406 114.554 -0.026 0.000 2.884 54 T HA 0.399 4.749 4.350 -0.000 0.000 0.298 54 T C 0.048 174.735 174.700 -0.021 0.000 0.998 54 T CA -0.372 61.711 62.100 -0.027 0.000 1.124 54 T CB 0.442 69.285 68.868 -0.042 0.000 0.931 54 T HN 0.369 nan 8.240 nan 0.000 0.531 55 L N 3.924 125.137 121.223 -0.016 0.000 2.369 55 L HA 0.361 4.701 4.340 -0.000 0.000 0.279 55 L C -0.005 176.855 176.870 -0.017 0.000 1.108 55 L CA -0.303 54.529 54.840 -0.013 0.000 0.852 55 L CB 0.053 42.106 42.059 -0.009 0.000 1.169 55 L HN 0.388 nan 8.230 nan 0.000 0.452 56 L N 5.314 126.527 121.223 -0.017 0.000 2.330 56 L HA 0.560 4.900 4.340 -0.000 0.000 0.271 56 L C -2.144 174.715 176.870 -0.018 0.000 1.013 56 L CA -2.183 52.644 54.840 -0.021 0.000 0.816 56 L CB 1.932 43.977 42.059 -0.024 0.000 1.287 56 L HN 0.330 nan 8.230 nan 0.000 0.435 57 P HA 0.163 nan 4.420 nan 0.000 0.268 57 P C -1.129 176.158 177.300 -0.022 0.000 1.205 57 P CA -0.090 62.997 63.100 -0.022 0.000 0.771 57 P CB 0.660 32.347 31.700 -0.022 0.000 0.858 58 K N 1.064 121.449 120.400 -0.026 0.000 2.439 58 K HA 0.602 4.922 4.320 -0.000 0.000 0.260 58 K C -1.114 175.454 176.600 -0.053 0.000 1.032 58 K CA -0.999 55.271 56.287 -0.028 0.000 0.882 58 K CB 1.637 34.126 32.500 -0.018 0.000 1.420 58 K HN 0.056 nan 8.250 nan 0.000 0.455 59 V N 1.426 121.301 119.914 -0.066 0.000 2.448 59 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 59 V C -0.227 175.793 176.094 -0.123 0.000 1.025 59 V CA -0.861 61.348 62.300 -0.151 0.000 0.859 59 V CB 1.661 33.325 31.823 -0.265 0.000 0.988 59 V HN 0.584 nan 8.190 nan 0.000 0.431 60 K N 4.635 124.957 120.400 -0.129 0.000 2.234 60 K HA 0.599 4.919 4.320 -0.000 0.000 0.277 60 K C -1.108 175.432 176.600 -0.100 0.000 1.038 60 K CA -0.591 55.651 56.287 -0.075 0.000 0.888 60 K CB 1.202 33.681 32.500 -0.034 0.000 1.091 60 K HN 0.534 nan 8.250 nan 0.000 0.467 61 L N 3.586 124.784 121.223 -0.041 0.000 2.307 61 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 61 L C -1.232 175.649 176.870 0.018 0.000 1.023 61 L CA 0.154 54.999 54.840 0.009 0.000 0.810 61 L CB 1.547 43.682 42.059 0.127 0.000 1.231 61 L HN 0.687 nan 8.230 nan 0.000 0.423 62 E N 5.817 126.032 120.200 0.024 0.000 2.199 62 E HA 0.531 4.881 4.350 -0.000 0.000 0.265 62 E C -1.273 175.348 176.600 0.034 0.000 0.882 62 E CA -0.433 55.983 56.400 0.027 0.000 0.759 62 E CB 2.690 32.406 29.700 0.026 0.000 1.148 62 E HN 0.660 nan 8.360 nan 0.000 0.412 63 I N 2.791 123.372 120.570 0.019 0.000 2.512 63 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 63 I C -1.536 174.584 176.117 0.005 0.000 1.069 63 I CA -0.918 60.392 61.300 0.018 0.000 1.056 63 I CB 1.292 39.288 38.000 -0.008 0.000 1.229 63 I HN 0.259 nan 8.210 nan 0.000 0.429 64 V N 7.840 127.771 119.914 0.028 0.000 2.427 64 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 64 V C -0.149 175.967 176.094 0.036 0.000 1.034 64 V CA -0.341 61.974 62.300 0.025 0.000 0.893 64 V CB 1.472 33.315 31.823 0.033 0.000 0.982 64 V HN 0.579 nan 8.190 nan 0.000 0.452 65 V N 2.022 121.947 119.914 0.018 0.000 3.159 65 V HA 0.643 4.762 4.120 -0.000 0.000 0.308 65 V C -0.426 175.677 176.094 0.015 0.000 1.190 65 V CA -1.422 60.901 62.300 0.038 0.000 1.037 65 V CB 1.920 33.745 31.823 0.003 0.000 1.060 65 V HN 0.705 nan 8.190 nan 0.000 0.437 66 K N 0.929 121.334 120.400 0.008 0.000 2.380 66 K HA 0.129 4.449 4.320 -0.000 0.000 0.267 66 K C 0.459 177.045 176.600 -0.023 0.000 0.990 66 K CA 0.090 56.354 56.287 -0.039 0.000 0.946 66 K CB 0.377 32.784 32.500 -0.155 0.000 0.937 66 K HN 0.781 nan 8.250 nan 0.000 0.491 67 D N 1.836 122.227 120.400 -0.014 0.000 2.158 67 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 67 D C 1.237 177.541 176.300 0.008 0.000 0.995 67 D CA 1.551 55.551 54.000 -0.001 0.000 0.846 67 D CB -0.197 40.609 40.800 0.010 0.000 0.941 67 D HN 0.635 nan 8.370 nan 0.000 0.456 68 D N -0.118 120.293 120.400 0.018 0.000 2.378 68 D HA -0.009 4.631 4.640 -0.000 0.000 0.227 68 D C 1.284 177.624 176.300 0.067 0.000 1.012 68 D CA 0.677 54.711 54.000 0.056 0.000 0.905 68 D CB -0.202 40.669 40.800 0.119 0.000 0.895 68 D HN 0.173 nan 8.370 nan 0.000 0.532 69 A N -0.106 122.741 122.820 0.045 0.000 2.343 69 A HA 0.297 4.617 4.320 -0.000 0.000 0.223 69 A C 2.070 179.622 177.584 -0.052 0.000 1.214 69 A CA -0.043 52.035 52.037 0.070 0.000 0.900 69 A CB 0.057 19.163 19.000 0.177 0.000 0.942 69 A HN 0.126 nan 8.150 nan 0.000 0.507 70 V N 0.429 120.312 119.914 -0.050 0.000 2.295 70 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 70 V C 2.499 178.538 176.094 -0.092 0.000 1.049 70 V CA 2.181 64.431 62.300 -0.084 0.000 1.024 70 V CB -0.492 31.303 31.823 -0.046 0.000 0.648 70 V HN 0.506 nan 8.190 nan 0.000 0.447 71 E N -0.189 119.980 120.200 -0.053 0.000 2.106 71 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 71 E C 2.192 178.750 176.600 -0.069 0.000 0.984 71 E CA 1.258 57.628 56.400 -0.050 0.000 0.806 71 E CB -0.179 29.508 29.700 -0.023 0.000 0.750 71 E HN 0.747 nan 8.360 nan 0.000 0.458 72 E N 0.717 120.879 120.200 -0.063 0.000 2.058 72 E HA -0.159 4.190 4.350 -0.000 0.000 0.194 72 E C 2.144 178.635 176.600 -0.182 0.000 0.997 72 E CA 1.332 57.689 56.400 -0.071 0.000 0.801 72 E CB 0.172 29.879 29.700 0.011 0.000 0.746 72 E HN 0.000 nan 8.360 nan 0.000 0.450 73 V N 1.247 120.966 119.914 -0.325 0.000 2.358 73 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 73 V C 2.396 178.338 176.094 -0.254 0.000 1.047 73 V CA 1.565 63.591 62.300 -0.455 0.000 1.035 73 V CB -0.391 31.066 31.823 -0.611 0.000 0.658 73 V HN 0.337 nan 8.190 nan 0.000 0.452 74 I N 0.788 121.251 120.570 -0.178 0.000 2.118 74 I HA -0.252 3.918 4.170 -0.000 0.000 0.241 74 I C 2.580 178.636 176.117 -0.102 0.000 1.070 74 I CA 2.021 63.249 61.300 -0.121 0.000 1.327 74 I CB -0.943 37.005 38.000 -0.087 0.000 1.034 74 I HN 0.424 nan 8.210 nan 0.000 0.405 75 G N 0.587 109.331 108.800 -0.093 0.000 2.408 75 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 75 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 75 G C 1.708 176.565 174.900 -0.071 0.000 1.150 75 G CA 0.377 45.434 45.100 -0.071 0.000 0.776 75 G HN 0.271 nan 8.290 nan 0.000 0.542 76 L N -0.036 121.131 121.223 -0.093 0.000 2.093 76 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 76 L C 2.810 179.637 176.870 -0.072 0.000 1.085 76 L CA 0.681 55.473 54.840 -0.079 0.000 0.755 76 L CB -0.298 41.698 42.059 -0.106 0.000 0.904 76 L HN 0.207 nan 8.230 nan 0.000 0.435 77 I N -1.153 119.364 120.570 -0.088 0.000 2.233 77 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 77 I C 2.452 178.551 176.117 -0.029 0.000 1.093 77 I CA 0.858 62.121 61.300 -0.060 0.000 1.380 77 I CB -0.263 37.695 38.000 -0.071 0.000 1.067 77 I HN -0.022 nan 8.210 nan 0.000 0.413 78 V N 1.321 121.215 119.914 -0.033 0.000 2.332 78 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 78 V C 2.077 178.187 176.094 0.026 0.000 1.055 78 V CA 1.908 64.208 62.300 0.000 0.000 1.038 78 V CB -0.787 31.023 31.823 -0.021 0.000 0.651 78 V HN 0.470 nan 8.190 nan 0.000 0.450 79 N N 0.424 119.115 118.700 -0.015 0.000 2.396 79 N HA -0.082 4.658 4.740 -0.000 0.000 0.180 79 N C 1.976 177.500 175.510 0.024 0.000 1.028 79 N CA 1.563 54.601 53.050 -0.020 0.000 0.893 79 N CB 0.016 38.473 38.487 -0.051 0.000 0.967 79 N HN 0.669 nan 8.380 nan 0.000 0.440 80 S N -0.514 115.196 115.700 0.017 0.000 2.492 80 S HA 0.262 4.731 4.470 -0.000 0.000 0.218 80 S C 1.867 176.491 174.600 0.040 0.000 1.016 80 S CA 0.201 58.412 58.200 0.017 0.000 0.916 80 S CB 0.301 63.486 63.200 -0.024 0.000 0.791 80 S HN 0.229 nan 8.310 nan 0.000 0.513 81 A N 1.011 123.863 122.820 0.053 0.000 2.132 81 A HA 0.402 4.722 4.320 -0.000 0.000 0.213 81 A C 0.530 178.162 177.584 0.081 0.000 1.154 81 A CA -0.361 51.708 52.037 0.053 0.000 0.753 81 A CB -0.612 18.409 19.000 0.035 0.000 0.826 81 A HN 0.562 nan 8.150 nan 0.000 0.469 82 F N 1.843 121.778 119.950 -0.025 0.000 2.572 82 F HA 0.250 4.776 4.527 -0.000 0.000 0.370 82 F C 1.470 177.260 175.800 -0.016 0.000 1.103 82 F CA 1.277 59.263 58.000 -0.022 0.000 1.286 82 F CB 1.024 40.010 39.000 -0.023 0.000 1.105 82 F HN 0.074 nan 8.300 nan 0.000 0.583 83 T N 0.936 114.984 114.554 -0.844 0.000 2.966 83 T HA 0.356 4.706 4.350 -0.000 0.000 0.254 83 T C 1.237 175.268 174.700 -1.115 0.000 0.961 83 T CA 0.440 62.076 62.100 -0.773 0.000 0.915 83 T CB 0.121 68.786 68.868 -0.338 0.000 1.186 83 T HN 1.479 nan 8.240 nan 0.000 0.505 84 G N 0.893 108.878 108.800 -1.358 0.000 2.179 84 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 84 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 84 G C 0.097 174.831 174.900 -0.276 0.000 0.990 84 G CA 0.071 44.749 45.100 -0.702 0.000 0.646 84 G HN 0.776 nan 8.290 nan 0.000 0.517 85 S N 1.649 117.192 115.700 -0.262 0.000 2.608 85 S HA 0.666 5.136 4.470 -0.000 0.000 0.291 85 S C -2.304 172.231 174.600 -0.109 0.000 1.146 85 S CA -1.019 57.097 58.200 -0.139 0.000 1.043 85 S CB 1.920 65.047 63.200 -0.121 0.000 1.037 85 S HN 0.179 nan 8.310 nan 0.000 0.520 86 P HA 0.211 nan 4.420 nan 0.000 0.264 86 P C 0.783 178.052 177.300 -0.050 0.000 1.183 86 P CA 0.891 63.964 63.100 -0.046 0.000 0.763 86 P CB 0.138 31.820 31.700 -0.029 0.000 0.807 87 G N 2.509 111.284 108.800 -0.042 0.000 2.192 87 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.193 87 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.193 87 G C 0.861 175.732 174.900 -0.048 0.000 0.999 87 G CA 0.033 45.109 45.100 -0.039 0.000 0.659 87 G HN 0.434 nan 8.290 nan 0.000 0.503 88 D N 0.810 121.172 120.400 -0.064 0.000 2.218 88 D HA 0.370 5.010 4.640 -0.000 0.000 0.204 88 D C 1.732 178.004 176.300 -0.046 0.000 0.976 88 D CA 2.624 56.583 54.000 -0.070 0.000 0.853 88 D CB -0.020 40.726 40.800 -0.090 0.000 0.939 88 D HN 1.687 nan 8.370 nan 0.000 0.481 89 G N -0.740 108.033 108.800 -0.045 0.000 2.462 89 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.685 89 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.685 89 G C -1.024 173.814 174.900 -0.103 0.000 1.295 89 G CA -0.812 44.248 45.100 -0.065 0.000 0.941 89 G HN 0.093 nan 8.290 nan 0.000 0.554 90 K N -0.938 119.338 120.400 -0.206 0.000 2.482 90 K HA 0.729 5.049 4.320 -0.000 0.000 0.257 90 K C -0.763 175.501 176.600 -0.560 0.000 0.969 90 K CA -0.900 55.176 56.287 -0.352 0.000 0.842 90 K CB 2.500 34.764 32.500 -0.392 0.000 1.359 90 K HN 0.479 nan 8.250 nan 0.000 0.441 91 I N 1.964 122.214 120.570 -0.532 0.000 2.509 91 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 91 I C -1.033 174.792 176.117 -0.488 0.000 1.020 91 I CA -0.780 60.235 61.300 -0.475 0.000 1.088 91 I CB 1.191 39.064 38.000 -0.213 0.000 1.267 91 I HN 0.387 nan 8.210 nan 0.000 0.430 92 F N 5.789 125.732 119.950 -0.012 0.000 2.482 92 F HA 0.516 5.043 4.527 0.000 0.000 0.331 92 F C -0.121 175.669 175.800 -0.016 0.000 1.115 92 F CA -1.062 56.931 58.000 -0.012 0.000 0.955 92 F CB 1.680 40.674 39.000 -0.010 0.000 1.136 92 F HN 0.093 nan 8.300 nan 0.000 0.452 93 I N 5.097 125.760 120.570 0.154 0.000 2.312 93 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 93 I C -0.228 175.931 176.117 0.071 0.000 1.008 93 I CA -0.810 60.535 61.300 0.074 0.000 1.226 93 I CB 1.046 39.068 38.000 0.038 0.000 1.371 93 I HN 0.524 nan 8.210 nan 0.000 0.468 94 I N 8.356 128.959 120.570 0.055 0.000 2.433 94 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 94 I C -2.147 173.984 176.117 0.022 0.000 1.001 94 I CA -1.931 59.391 61.300 0.037 0.000 1.119 94 I CB 2.482 40.505 38.000 0.039 0.000 1.289 94 I HN 0.306 nan 8.210 nan 0.000 0.438 95 P HA 0.084 nan 4.420 nan 0.000 0.268 95 P C -0.822 176.485 177.300 0.011 0.000 1.205 95 P CA -0.038 63.069 63.100 0.011 0.000 0.771 95 P CB 1.125 32.830 31.700 0.008 0.000 0.858 96 V N 3.755 123.676 119.914 0.011 0.000 2.487 96 V HA 0.148 4.268 4.120 -0.000 0.000 0.298 96 V C 1.283 177.383 176.094 0.010 0.000 1.028 96 V CA -0.186 62.121 62.300 0.011 0.000 0.860 96 V CB 1.484 33.315 31.823 0.014 0.000 0.991 96 V HN 0.532 nan 8.190 nan 0.000 0.427 97 E N 1.991 122.197 120.200 0.010 0.000 2.230 97 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 97 E C -0.097 176.510 176.600 0.011 0.000 0.987 97 E CA 0.566 56.972 56.400 0.009 0.000 0.841 97 E CB 0.452 30.157 29.700 0.008 0.000 0.783 97 E HN 0.701 nan 8.360 nan 0.000 0.481 98 D N -1.193 119.214 120.400 0.012 0.000 2.648 98 D HA 0.255 4.895 4.640 -0.000 0.000 0.244 98 D C -1.745 174.564 176.300 0.015 0.000 1.244 98 D CA -0.502 53.506 54.000 0.013 0.000 0.772 98 D CB 2.274 43.081 40.800 0.012 0.000 1.379 98 D HN -0.248 nan 8.370 nan 0.000 0.428 99 V N 1.103 121.027 119.914 0.017 0.000 2.760 99 V HA 0.628 4.748 4.120 -0.000 0.000 0.309 99 V C -0.487 175.619 176.094 0.020 0.000 1.077 99 V CA -0.750 61.562 62.300 0.020 0.000 0.910 99 V CB 2.036 33.874 31.823 0.024 0.000 1.008 99 V HN 0.435 nan 8.190 nan 0.000 0.424 100 V N 4.341 124.267 119.914 0.020 0.000 2.540 100 V HA 0.519 4.639 4.120 -0.000 0.000 0.302 100 V C -0.064 176.042 176.094 0.021 0.000 1.035 100 V CA -0.880 61.431 62.300 0.018 0.000 0.873 100 V CB 2.007 33.839 31.823 0.015 0.000 0.992 100 V HN 0.815 nan 8.190 nan 0.000 0.428 101 R N 3.850 124.363 120.500 0.021 0.000 2.234 101 R HA 0.444 4.784 4.340 -0.000 0.000 0.324 101 R C 0.843 177.155 176.300 0.019 0.000 1.054 101 R CA -0.374 55.739 56.100 0.023 0.000 0.912 101 R CB 1.058 31.373 30.300 0.024 0.000 1.030 101 R HN 0.663 nan 8.270 nan 0.000 0.455 102 I N 2.118 122.699 120.570 0.019 0.000 2.286 102 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 102 I C 2.692 178.817 176.117 0.014 0.000 1.115 102 I CA 1.353 62.663 61.300 0.016 0.000 1.392 102 I CB -0.201 37.809 38.000 0.015 0.000 1.065 102 I HN 0.606 nan 8.210 nan 0.000 0.418 103 R N 0.657 121.166 120.500 0.016 0.000 2.096 103 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 103 R C 2.066 178.373 176.300 0.012 0.000 1.127 103 R CA 2.101 58.210 56.100 0.014 0.000 0.968 103 R CB -0.063 30.247 30.300 0.015 0.000 0.861 103 R HN 0.486 nan 8.270 nan 0.000 0.440 104 T N -5.348 109.214 114.554 0.014 0.000 2.975 104 T HA 0.255 4.605 4.350 -0.000 0.000 0.257 104 T C 1.223 175.930 174.700 0.012 0.000 1.003 104 T CA 0.406 62.513 62.100 0.012 0.000 0.932 104 T CB 1.005 69.881 68.868 0.013 0.000 1.087 104 T HN 0.351 nan 8.240 nan 0.000 0.512 105 G N 1.664 110.471 108.800 0.013 0.000 2.189 105 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 105 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 105 G C -0.142 174.766 174.900 0.013 0.000 0.975 105 G CA 0.354 45.461 45.100 0.012 0.000 0.644 105 G HN 0.693 nan 8.290 nan 0.000 0.537 106 E N -0.054 120.154 120.200 0.014 0.000 2.404 106 E HA 0.552 4.902 4.350 -0.000 0.000 0.261 106 E C 0.913 177.523 176.600 0.017 0.000 1.074 106 E CA 0.179 56.588 56.400 0.015 0.000 0.917 106 E CB 0.512 30.222 29.700 0.017 0.000 0.965 106 E HN 0.492 nan 8.360 nan 0.000 0.433 107 R N -0.080 120.430 120.500 0.017 0.000 2.885 107 R HA 0.512 4.852 4.340 -0.000 0.000 0.260 107 R C 0.355 176.666 176.300 0.018 0.000 1.107 107 R CA -0.281 55.830 56.100 0.017 0.000 0.978 107 R CB 1.508 31.817 30.300 0.015 0.000 1.227 107 R HN 0.727 nan 8.270 nan 0.000 0.473 108 G N 1.171 109.982 108.800 0.018 0.000 2.622 108 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.307 108 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.307 108 G C 0.285 175.198 174.900 0.022 0.000 1.226 108 G CA 0.840 45.952 45.100 0.019 0.000 0.997 108 G HN 0.664 nan 8.290 nan 0.000 0.551 109 D N 1.143 121.558 120.400 0.025 0.000 2.218 109 D HA 0.034 4.673 4.640 -0.000 0.000 0.204 109 D C 1.800 178.120 176.300 0.033 0.000 0.976 109 D CA 1.494 55.514 54.000 0.034 0.000 0.853 109 D CB -0.180 40.645 40.800 0.041 0.000 0.939 109 D HN 0.441 nan 8.370 nan 0.000 0.481 110 D N -0.917 119.499 120.400 0.027 0.000 2.339 110 D HA 0.011 4.651 4.640 -0.000 0.000 0.217 110 D C 1.530 177.845 176.300 0.024 0.000 1.050 110 D CA 0.222 54.237 54.000 0.025 0.000 0.856 110 D CB 0.221 41.034 40.800 0.020 0.000 0.922 110 D HN 0.182 nan 8.370 nan 0.000 0.518 111 S N -0.652 115.064 115.700 0.025 0.000 2.524 111 S HA 0.145 4.615 4.470 -0.000 0.000 0.216 111 S C 0.757 175.378 174.600 0.035 0.000 0.987 111 S CA -0.159 58.058 58.200 0.028 0.000 0.909 111 S CB 0.413 63.629 63.200 0.026 0.000 0.781 111 S HN 0.049 nan 8.310 nan 0.000 0.521 112 L N 1.370 122.613 121.223 0.035 0.000 2.388 112 L HA 0.589 4.929 4.340 -0.000 0.000 0.264 112 L C -0.742 176.147 176.870 0.033 0.000 0.998 112 L CA -1.046 53.824 54.840 0.050 0.000 0.817 112 L CB 1.711 43.802 42.059 0.054 0.000 1.338 112 L HN -0.098 nan 8.230 nan 0.000 0.414 113 E N 0.973 121.193 120.200 0.033 0.000 2.398 113 E HA 0.078 4.427 4.350 -0.000 0.000 0.263 113 E C -0.445 176.119 176.600 -0.060 0.000 1.046 113 E CA -0.016 56.349 56.400 -0.058 0.000 0.908 113 E CB 0.324 29.890 29.700 -0.223 0.000 0.963 113 E HN 0.241 nan 8.360 nan 0.000 0.431 114 H N 3.375 122.384 119.070 -0.103 0.000 2.819 114 H HA 0.111 4.667 4.556 -0.000 0.000 0.303 114 H C 0.076 175.280 175.328 -0.206 0.000 1.058 114 H CA 0.252 56.259 56.048 -0.068 0.000 1.471 114 H CB 0.139 29.876 29.762 -0.041 0.000 1.480 114 H HN 0.426 nan 8.280 nan 0.000 0.517 115 H N 0.000 119.111 119.070 0.069 0.000 2.539 115 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 115 H CA 0.000 56.007 56.048 -0.068 0.000 1.023 115 H CB 0.000 29.550 29.762 -0.354 0.000 1.292 115 H HN 0.000 nan 8.280 nan 0.000 0.496