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 2j1k_1_T DATA FIRST_RESID 19 DATA SEQUENCE SLSITTPEEM IEKAKGETAY LPcKFTLSPE DQGPLDIEWL ISPADNQKVD DATA SEQUENCE QVIILYSGDK IYDDYYPDLK GRVHFTSNDL KSGDASINVT NLQLSDIGTY DATA SEQUENCE QcKVKKAPGV ANKKIHLVV 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.611 174.600 0.018 0.000 1.055 19 S CA 0.000 58.206 58.200 0.010 0.000 1.107 19 S CB 0.000 63.202 63.200 0.003 0.000 0.593 20 L N 2.959 124.190 121.223 0.014 0.000 2.513 20 L HA 0.646 4.986 4.340 0.000 0.000 0.272 20 L C 0.147 177.028 176.870 0.019 0.000 1.187 20 L CA 1.199 56.052 54.840 0.022 0.000 0.895 20 L CB 0.168 42.220 42.059 -0.012 0.000 1.147 20 L HN 1.132 nan 8.230 nan 0.000 0.483 21 S N 5.038 120.769 115.700 0.051 0.000 2.564 21 S HA 0.733 5.203 4.470 0.000 0.000 0.274 21 S C -0.590 174.057 174.600 0.078 0.000 1.124 21 S CA -0.949 57.276 58.200 0.041 0.000 0.869 21 S CB 1.115 64.335 63.200 0.033 0.000 1.105 21 S HN 0.490 nan 8.310 nan 0.000 0.472 22 I N 1.845 122.443 120.570 0.045 0.000 2.460 22 I HA 0.347 4.517 4.170 0.000 0.000 0.298 22 I C 0.022 176.160 176.117 0.035 0.000 0.989 22 I CA -0.616 60.719 61.300 0.059 0.000 1.173 22 I CB 2.166 40.174 38.000 0.012 0.000 1.338 22 I HN 0.667 nan 8.210 nan 0.000 0.456 23 T N 3.300 117.877 114.554 0.040 0.000 2.761 23 T HA 0.160 4.510 4.350 0.000 0.000 0.296 23 T C -0.086 174.625 174.700 0.019 0.000 0.934 23 T CA -0.060 62.055 62.100 0.025 0.000 1.091 23 T CB 0.260 69.142 68.868 0.023 0.000 0.896 23 T HN 0.826 nan 8.240 nan 0.000 0.515 24 T N 4.452 119.015 114.554 0.014 0.000 3.460 24 T HA -0.076 4.274 4.350 0.000 0.000 0.416 24 T C -1.770 172.930 174.700 0.000 0.000 0.766 24 T CA -0.220 61.887 62.100 0.011 0.000 2.180 24 T CB -0.885 67.992 68.868 0.015 0.000 1.712 24 T HN 0.511 nan 8.240 nan 0.000 0.723 25 P HA 0.065 nan 4.420 nan 0.000 0.239 25 P C 0.309 177.594 177.300 -0.026 0.000 1.184 25 P CA 1.048 64.136 63.100 -0.020 0.000 0.760 25 P CB 0.560 32.250 31.700 -0.016 0.000 0.884 26 E N -0.368 119.825 120.200 -0.011 0.000 2.347 26 E HA 0.300 4.650 4.350 0.000 0.000 0.285 26 E C -1.104 175.501 176.600 0.008 0.000 0.925 26 E CA -0.437 55.954 56.400 -0.016 0.000 0.779 26 E CB 2.120 31.832 29.700 0.020 0.000 1.233 26 E HN -0.061 nan 8.360 nan 0.000 0.414 27 E N 2.451 122.645 120.200 -0.010 0.000 2.433 27 E HA 0.501 4.851 4.350 0.000 0.000 0.273 27 E C -0.972 175.670 176.600 0.071 0.000 0.950 27 E CA -0.941 55.475 56.400 0.028 0.000 0.796 27 E CB 2.457 32.163 29.700 0.010 0.000 1.330 27 E HN 0.268 nan 8.360 nan 0.000 0.455 28 M N 1.961 121.616 119.600 0.092 0.000 2.326 28 M HA 0.434 4.914 4.480 0.000 0.000 0.306 28 M C -1.592 174.743 176.300 0.057 0.000 1.054 28 M CA -0.796 54.572 55.300 0.112 0.000 0.922 28 M CB 1.421 34.097 32.600 0.126 0.000 1.632 28 M HN 0.430 nan 8.290 nan 0.000 0.436 29 I N 3.164 123.759 120.570 0.041 0.000 2.389 29 I HA 0.249 4.419 4.170 0.000 0.000 0.288 29 I C -0.187 175.940 176.117 0.017 0.000 0.999 29 I CA -0.169 61.139 61.300 0.013 0.000 1.129 29 I CB 1.741 39.725 38.000 -0.026 0.000 1.288 29 I HN 0.540 nan 8.210 nan 0.000 0.444 30 E N 6.463 126.674 120.200 0.018 0.000 2.200 30 E HA 0.436 4.787 4.350 0.000 0.000 0.283 30 E C -0.543 176.060 176.600 0.006 0.000 1.015 30 E CA -0.650 55.759 56.400 0.016 0.000 0.819 30 E CB 1.300 31.011 29.700 0.019 0.000 1.081 30 E HN 0.289 nan 8.360 nan 0.000 0.397 31 K N 0.790 121.191 120.400 0.003 0.000 2.480 31 K HA 0.663 4.984 4.320 0.000 0.000 0.258 31 K C -1.088 175.513 176.600 0.002 0.000 0.990 31 K CA -0.896 55.389 56.287 -0.003 0.000 0.857 31 K CB 2.273 34.761 32.500 -0.020 0.000 1.384 31 K HN 0.511 nan 8.250 nan 0.000 0.446 32 A N 1.095 123.916 122.820 0.001 0.000 2.320 32 A HA 0.440 4.760 4.320 0.000 0.000 0.334 32 A C -0.411 177.175 177.584 0.004 0.000 1.147 32 A CA -0.578 51.462 52.037 0.004 0.000 0.820 32 A CB 0.830 19.833 19.000 0.004 0.000 1.218 32 A HN 0.633 nan 8.150 nan 0.000 0.482 33 K N 0.270 120.674 120.400 0.008 0.000 2.489 33 K HA 0.328 4.648 4.320 0.000 0.000 0.278 33 K C 1.183 177.787 176.600 0.006 0.000 1.000 33 K CA 1.410 57.703 56.287 0.009 0.000 1.012 33 K CB 0.000 32.508 32.500 0.012 0.000 0.903 33 K HN 1.688 nan 8.250 nan 0.000 0.485 34 G N 2.556 111.360 108.800 0.006 0.000 2.199 34 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 34 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 34 G C -0.191 174.711 174.900 0.002 0.000 0.982 34 G CA 0.389 45.492 45.100 0.005 0.000 0.632 34 G HN 0.680 nan 8.290 nan 0.000 0.529 35 E N 0.612 120.811 120.200 -0.002 0.000 2.312 35 E HA 0.540 4.891 4.350 0.000 0.000 0.259 35 E C 0.432 177.024 176.600 -0.014 0.000 1.122 35 E CA 0.086 56.482 56.400 -0.006 0.000 0.922 35 E CB 0.804 30.500 29.700 -0.007 0.000 1.109 35 E HN 0.374 nan 8.360 nan 0.000 0.442 36 T N -1.914 112.631 114.554 -0.016 0.000 2.771 36 T HA 0.614 4.964 4.350 0.000 0.000 0.281 36 T C -0.375 174.302 174.700 -0.038 0.000 0.982 36 T CA -1.011 61.071 62.100 -0.031 0.000 0.978 36 T CB 1.328 70.188 68.868 -0.014 0.000 0.930 36 T HN 0.460 nan 8.240 nan 0.000 0.447 37 A N 3.573 126.343 122.820 -0.084 0.000 2.289 37 A HA 0.522 4.842 4.320 0.000 0.000 0.298 37 A C -0.735 176.797 177.584 -0.086 0.000 1.208 37 A CA -0.765 51.214 52.037 -0.098 0.000 0.845 37 A CB 0.065 18.954 19.000 -0.185 0.000 1.125 37 A HN 0.924 nan 8.150 nan 0.000 0.517 38 Y N 4.188 124.398 120.300 -0.150 0.000 2.477 38 Y HA 0.471 5.021 4.550 0.000 0.000 0.349 38 Y C -0.641 175.173 175.900 -0.144 0.000 0.977 38 Y CA -0.928 57.087 58.100 -0.142 0.000 1.214 38 Y CB 0.448 38.861 38.460 -0.077 0.000 1.124 38 Y HN 0.513 nan 8.280 nan 0.000 0.521 39 L N 10.161 131.047 121.223 -0.562 0.000 2.288 39 L HA 0.377 4.717 4.340 0.000 0.000 0.283 39 L C -2.315 174.268 176.870 -0.479 0.000 1.072 39 L CA -1.989 52.552 54.840 -0.499 0.000 0.862 39 L CB 0.615 42.304 42.059 -0.615 0.000 1.245 39 L HN 0.496 nan 8.230 nan 0.000 0.432 40 P HA 0.113 nan 4.420 nan 0.000 0.284 40 P C -0.656 176.695 177.300 0.085 0.000 1.253 40 P CA -0.491 62.422 63.100 -0.312 0.000 0.800 40 P CB 1.752 33.299 31.700 -0.256 0.000 0.961 41 c N 4.707 123.409 118.600 0.169 0.000 3.354 41 c HA 0.260 4.830 4.570 0.000 0.000 0.314 41 c C -0.627 173.578 174.090 0.191 0.000 1.019 41 c CA -0.718 55.723 56.329 0.187 0.000 1.293 41 c CB -0.371 42.272 42.510 0.222 0.000 1.747 41 c HN 0.408 nan 8.230 nan 0.000 0.580 42 K N 3.501 123.966 120.400 0.109 0.000 2.183 42 K HA 0.610 4.930 4.320 0.000 0.000 0.274 42 K C -0.561 176.085 176.600 0.076 0.000 1.009 42 K CA -0.035 56.271 56.287 0.033 0.000 0.888 42 K CB 1.416 33.914 32.500 -0.003 0.000 1.078 42 K HN 0.674 nan 8.250 nan 0.000 0.459 43 F N -1.481 118.462 119.950 -0.012 0.000 2.577 43 F HA 0.552 5.079 4.527 0.000 0.000 0.318 43 F C -0.342 175.448 175.800 -0.017 0.000 1.065 43 F CA -0.979 57.007 58.000 -0.023 0.000 0.929 43 F CB 1.312 40.290 39.000 -0.037 0.000 1.237 43 F HN 0.147 nan 8.300 nan 0.000 0.468 44 T N 3.764 118.427 114.554 0.182 0.000 2.823 44 T HA 0.562 4.913 4.350 0.000 0.000 0.279 44 T C -0.379 174.432 174.700 0.186 0.000 0.998 44 T CA -0.577 61.583 62.100 0.100 0.000 0.994 44 T CB 1.387 70.284 68.868 0.048 0.000 0.960 44 T HN 0.564 nan 8.240 nan 0.000 0.448 45 L N 2.235 123.551 121.223 0.155 0.000 2.325 45 L HA 0.541 4.881 4.340 0.000 0.000 0.279 45 L C 0.755 177.669 176.870 0.072 0.000 1.054 45 L CA -0.704 54.221 54.840 0.141 0.000 0.804 45 L CB 1.712 43.864 42.059 0.156 0.000 1.200 45 L HN 0.619 nan 8.230 nan 0.000 0.436 46 S N 2.558 118.290 115.700 0.054 0.000 2.616 46 S HA 0.372 4.842 4.470 0.000 0.000 0.277 46 S C -1.681 172.936 174.600 0.028 0.000 1.234 46 S CA -1.387 56.832 58.200 0.033 0.000 1.028 46 S CB 1.398 64.611 63.200 0.023 0.000 0.988 46 S HN 0.382 nan 8.310 nan 0.000 0.522 47 P HA -0.115 nan 4.420 nan 0.000 0.218 47 P C 1.141 178.451 177.300 0.015 0.000 1.148 47 P CA 1.010 64.121 63.100 0.018 0.000 0.822 47 P CB -0.057 31.651 31.700 0.013 0.000 0.784 48 E N -0.390 119.817 120.200 0.012 0.000 2.347 48 E HA -0.113 4.237 4.350 0.000 0.000 0.196 48 E C -0.185 176.420 176.600 0.008 0.000 1.008 48 E CA 0.628 57.033 56.400 0.008 0.000 0.852 48 E CB -0.790 28.913 29.700 0.005 0.000 0.783 48 E HN 0.208 nan 8.360 nan 0.000 0.505 49 D N 2.346 122.753 120.400 0.012 0.000 2.489 49 D HA 0.029 4.670 4.640 0.000 0.000 0.237 49 D C 0.488 176.797 176.300 0.014 0.000 1.212 49 D CA 0.211 54.217 54.000 0.010 0.000 1.058 49 D CB 0.859 41.669 40.800 0.016 0.000 1.098 49 D HN 0.181 nan 8.370 nan 0.000 0.509 50 Q N 0.341 120.146 119.800 0.008 0.000 2.281 50 Q HA 0.141 4.481 4.340 0.000 0.000 0.215 50 Q C 1.119 177.124 176.000 0.009 0.000 0.867 50 Q CA -0.101 55.709 55.803 0.011 0.000 0.940 50 Q CB 1.022 29.765 28.738 0.008 0.000 1.111 50 Q HN 0.362 nan 8.270 nan 0.000 0.513 51 G N 2.841 111.642 108.800 0.002 0.000 2.651 51 G HA2 0.249 4.210 3.960 0.000 0.000 0.260 51 G HA3 0.249 4.210 3.960 0.000 0.000 0.260 51 G C -2.379 172.523 174.900 0.004 0.000 1.216 51 G CA -0.738 44.362 45.100 -0.001 0.000 0.913 51 G HN -0.029 nan 8.290 nan 0.000 0.535 52 P HA 0.114 nan 4.420 nan 0.000 0.271 52 P C -0.247 177.060 177.300 0.011 0.000 1.216 52 P CA -0.534 62.572 63.100 0.011 0.000 0.771 52 P CB 1.210 32.912 31.700 0.003 0.000 0.864 53 L N 3.335 124.582 121.223 0.040 0.000 2.455 53 L HA 0.224 4.564 4.340 0.000 0.000 0.272 53 L C -0.012 176.897 176.870 0.065 0.000 1.174 53 L CA 1.068 55.934 54.840 0.043 0.000 0.869 53 L CB -0.572 41.561 42.059 0.123 0.000 1.130 53 L HN 0.299 nan 8.230 nan 0.000 0.474 54 D N 5.538 125.945 120.400 0.013 0.000 2.323 54 D HA 0.367 5.007 4.640 0.000 0.000 0.242 54 D C -1.158 175.144 176.300 0.003 0.000 1.347 54 D CA -0.123 53.891 54.000 0.023 0.000 0.988 54 D CB 0.393 41.183 40.800 -0.016 0.000 1.314 54 D HN 0.436 nan 8.370 nan 0.000 0.564 55 I N 2.614 123.245 120.570 0.102 0.000 2.569 55 I HA 0.467 4.637 4.170 0.000 0.000 0.296 55 I C -0.097 176.129 176.117 0.182 0.000 1.028 55 I CA -0.811 60.536 61.300 0.080 0.000 1.082 55 I CB 2.124 40.188 38.000 0.106 0.000 1.264 55 I HN 0.282 nan 8.210 nan 0.000 0.429 56 E N 4.282 124.524 120.200 0.070 0.000 2.366 56 E HA 0.436 4.786 4.350 0.000 0.000 0.278 56 E C -2.237 174.361 176.600 -0.002 0.000 0.923 56 E CA -0.903 55.568 56.400 0.118 0.000 0.761 56 E CB 1.649 31.369 29.700 0.034 0.000 1.231 56 E HN 0.421 nan 8.360 nan 0.000 0.443 57 W N 2.332 123.657 121.300 0.041 0.000 2.573 57 W HA 0.572 5.233 4.660 0.000 0.000 0.326 57 W C -0.765 175.715 176.519 -0.066 0.000 1.049 57 W CA -0.518 56.825 57.345 -0.003 0.000 1.220 57 W CB 1.620 31.072 29.460 -0.014 0.000 1.373 57 W HN 0.407 nan 8.180 nan 0.000 0.507 58 L N 4.474 125.783 121.223 0.144 0.000 2.333 58 L HA 0.610 4.950 4.340 0.000 0.000 0.263 58 L C -0.784 175.998 176.870 -0.147 0.000 1.014 58 L CA -1.252 53.567 54.840 -0.035 0.000 0.820 58 L CB 1.841 43.856 42.059 -0.073 0.000 1.352 58 L HN 0.216 nan 8.230 nan 0.000 0.421 59 I N 0.818 121.184 120.570 -0.341 0.000 2.466 59 I HA 0.341 4.511 4.170 0.000 0.000 0.289 59 I C -0.798 175.098 176.117 -0.368 0.000 1.026 59 I CA -0.061 60.882 61.300 -0.595 0.000 1.078 59 I CB 2.062 39.508 38.000 -0.923 0.000 1.249 59 I HN 0.507 nan 8.210 nan 0.000 0.429 60 S N 9.290 124.816 115.700 -0.290 0.000 2.512 60 S HA 0.382 4.852 4.470 0.000 0.000 0.291 60 S C -2.419 172.109 174.600 -0.119 0.000 1.151 60 S CA -1.126 56.988 58.200 -0.143 0.000 1.120 60 S CB 0.642 63.800 63.200 -0.070 0.000 1.029 60 S HN 0.424 nan 8.310 nan 0.000 0.485 61 P HA 0.178 nan 4.420 nan 0.000 0.271 61 P C 0.394 177.703 177.300 0.016 0.000 1.216 61 P CA -0.203 62.886 63.100 -0.018 0.000 0.771 61 P CB 1.064 32.810 31.700 0.077 0.000 0.864 62 A N 3.381 126.218 122.820 0.029 0.000 2.067 62 A HA -0.161 4.159 4.320 0.000 0.000 0.219 62 A C 1.523 179.127 177.584 0.033 0.000 1.158 62 A CA 1.595 53.652 52.037 0.032 0.000 0.661 62 A CB -1.102 17.922 19.000 0.040 0.000 0.801 62 A HN 0.462 nan 8.150 nan 0.000 0.452 63 D N 0.167 120.592 120.400 0.042 0.000 2.144 63 D HA -0.058 4.582 4.640 0.000 0.000 0.199 63 D C 0.786 177.104 176.300 0.031 0.000 0.984 63 D CA 1.505 55.528 54.000 0.038 0.000 0.834 63 D CB -0.087 40.741 40.800 0.047 0.000 0.955 63 D HN 0.791 nan 8.370 nan 0.000 0.465 64 N N -1.613 117.108 118.700 0.035 0.000 3.102 64 N HA 0.149 4.889 4.740 0.000 0.000 0.299 64 N C 0.160 175.685 175.510 0.025 0.000 1.482 64 N CA -0.657 52.410 53.050 0.028 0.000 0.785 64 N CB 0.761 39.266 38.487 0.029 0.000 1.680 64 N HN -0.363 nan 8.380 nan 0.000 0.594 65 Q N -0.322 119.490 119.800 0.020 0.000 2.245 65 Q HA 0.010 4.350 4.340 0.000 0.000 0.201 65 Q C -0.226 175.784 176.000 0.018 0.000 0.955 65 Q CA 0.932 56.745 55.803 0.016 0.000 0.870 65 Q CB -0.375 28.370 28.738 0.012 0.000 0.945 65 Q HN 0.765 nan 8.270 nan 0.000 0.461 66 K N 0.507 120.923 120.400 0.027 0.000 2.295 66 K HA 0.392 4.712 4.320 0.000 0.000 0.270 66 K C -0.221 176.394 176.600 0.025 0.000 1.011 66 K CA -0.235 56.070 56.287 0.031 0.000 0.953 66 K CB 1.559 34.089 32.500 0.049 0.000 0.956 66 K HN -0.153 nan 8.250 nan 0.000 0.477 67 V N 1.344 121.264 119.914 0.010 0.000 3.102 67 V HA 0.170 4.291 4.120 0.000 0.000 0.312 67 V C -1.235 174.844 176.094 -0.026 0.000 1.135 67 V CA -0.494 61.798 62.300 -0.013 0.000 1.022 67 V CB 1.616 33.431 31.823 -0.012 0.000 1.056 67 V HN 1.029 nan 8.190 nan 0.000 0.436 68 D N 2.486 122.853 120.400 -0.055 0.000 2.697 68 D HA -0.123 4.517 4.640 0.000 0.000 0.238 68 D C -0.288 175.974 176.300 -0.064 0.000 1.152 68 D CA 0.822 54.782 54.000 -0.066 0.000 0.666 68 D CB -0.420 40.351 40.800 -0.049 0.000 1.037 68 D HN 0.566 nan 8.370 nan 0.000 0.423 69 Q N -0.012 119.738 119.800 -0.084 0.000 2.303 69 Q HA 0.362 4.702 4.340 0.000 0.000 0.257 69 Q C 0.636 176.571 176.000 -0.108 0.000 0.941 69 Q CA -0.683 55.092 55.803 -0.046 0.000 0.931 69 Q CB 1.730 30.509 28.738 0.069 0.000 1.215 69 Q HN 0.177 nan 8.270 nan 0.000 0.437 70 V N 2.339 122.201 119.914 -0.086 0.000 2.720 70 V HA -0.037 4.083 4.120 0.000 0.000 0.307 70 V C 1.410 177.492 176.094 -0.021 0.000 1.071 70 V CA 0.535 62.760 62.300 -0.124 0.000 1.199 70 V CB -0.533 31.064 31.823 -0.377 0.000 0.900 70 V HN 0.877 nan 8.190 nan 0.000 0.494 71 I N 1.230 121.812 120.570 0.021 0.000 4.124 71 I HA 0.592 4.762 4.170 0.000 0.000 0.311 71 I C 0.532 176.774 176.117 0.209 0.000 1.259 71 I CA 0.452 61.813 61.300 0.101 0.000 1.315 71 I CB 0.815 38.795 38.000 -0.034 0.000 1.223 71 I HN 0.567 nan 8.210 nan 0.000 0.441 72 I N 0.727 121.411 120.570 0.191 0.000 2.984 72 I HA 0.522 4.692 4.170 0.000 0.000 0.303 72 I C -2.277 174.028 176.117 0.314 0.000 1.381 72 I CA -0.789 60.647 61.300 0.227 0.000 0.988 72 I CB 2.904 40.851 38.000 -0.087 0.000 1.307 72 I HN 0.075 nan 8.210 nan 0.000 0.460 73 L N 5.243 126.751 121.223 0.475 0.000 2.445 73 L HA 0.539 4.880 4.340 0.000 0.000 0.262 73 L C -1.958 175.355 176.870 0.738 0.000 0.974 73 L CA -0.393 54.768 54.840 0.534 0.000 0.822 73 L CB 2.005 44.341 42.059 0.462 0.000 1.339 73 L HN 0.505 nan 8.230 nan 0.000 0.409 74 Y N 3.285 123.870 120.300 0.474 0.000 2.327 74 Y HA 0.723 5.273 4.550 0.000 0.000 0.325 74 Y C -0.826 175.197 175.900 0.205 0.000 0.999 74 Y CA -0.246 58.035 58.100 0.302 0.000 1.195 74 Y CB 1.643 40.128 38.460 0.042 0.000 1.132 74 Y HN 0.622 nan 8.280 nan 0.000 0.455 75 S N 2.730 118.352 115.700 -0.130 0.000 2.537 75 S HA 0.610 5.080 4.470 0.000 0.000 0.270 75 S C 0.168 174.658 174.600 -0.184 0.000 1.142 75 S CA -0.502 57.618 58.200 -0.133 0.000 0.870 75 S CB 1.293 64.513 63.200 0.033 0.000 1.112 75 S HN 1.780 nan 8.310 nan 0.000 0.466 76 G N 1.557 110.260 108.800 -0.163 0.000 2.283 76 G HA2 -0.176 3.784 3.960 0.000 0.000 0.280 76 G HA3 -0.176 3.784 3.960 0.000 0.000 0.280 76 G C 0.070 174.855 174.900 -0.192 0.000 1.029 76 G CA 0.339 45.374 45.100 -0.108 0.000 0.840 76 G HN 1.383 nan 8.290 nan 0.000 0.505 77 D N -1.648 118.506 120.400 -0.411 0.000 2.811 77 D HA -0.163 4.477 4.640 0.000 0.000 0.231 77 D C 0.499 176.621 176.300 -0.295 0.000 1.157 77 D CA 2.209 55.998 54.000 -0.353 0.000 0.716 77 D CB -0.616 40.170 40.800 -0.023 0.000 1.077 77 D HN 0.906 nan 8.370 nan 0.000 0.428 78 K N -0.248 119.865 120.400 -0.478 0.000 2.426 78 K HA 0.654 4.974 4.320 0.000 0.000 0.251 78 K C -0.543 175.844 176.600 -0.354 0.000 0.941 78 K CA -0.745 55.345 56.287 -0.327 0.000 0.808 78 K CB 1.735 34.047 32.500 -0.314 0.000 1.265 78 K HN -0.086 nan 8.250 nan 0.000 0.432 79 I N 3.454 123.875 120.570 -0.248 0.000 2.377 79 I HA 0.328 4.498 4.170 0.000 0.000 0.293 79 I C -1.164 174.784 176.117 -0.281 0.000 0.987 79 I CA -0.836 60.479 61.300 0.025 0.000 1.185 79 I CB 1.049 39.239 38.000 0.316 0.000 1.341 79 I HN 0.513 nan 8.210 nan 0.000 0.455 80 Y N 3.615 124.081 120.300 0.278 0.000 2.361 80 Y HA 0.297 4.847 4.550 0.000 0.000 0.337 80 Y C -0.024 176.033 175.900 0.260 0.000 0.965 80 Y CA -0.898 57.330 58.100 0.213 0.000 1.091 80 Y CB 1.353 39.973 38.460 0.267 0.000 1.182 80 Y HN 0.612 nan 8.280 nan 0.000 0.450 81 D N -1.142 119.373 120.400 0.191 0.000 2.538 81 D HA 0.042 4.682 4.640 0.000 0.000 0.241 81 D C -0.199 176.105 176.300 0.007 0.000 1.297 81 D CA -0.121 53.973 54.000 0.158 0.000 0.804 81 D CB -0.051 40.817 40.800 0.113 0.000 1.122 81 D HN 0.462 nan 8.370 nan 0.000 0.519 82 D N -0.342 119.895 120.400 -0.272 0.000 3.110 82 D HA 0.146 4.786 4.640 0.000 0.000 0.254 82 D C -0.212 175.891 176.300 -0.328 0.000 1.283 82 D CA -0.105 53.752 54.000 -0.239 0.000 0.944 82 D CB -0.214 40.468 40.800 -0.198 0.000 1.066 82 D HN 0.092 nan 8.370 nan 0.000 0.496 83 Y N -0.565 119.804 120.300 0.115 0.000 2.594 83 Y HA 0.216 4.766 4.550 0.000 0.000 0.283 83 Y C 0.017 176.011 175.900 0.157 0.000 1.140 83 Y CA -0.207 57.967 58.100 0.123 0.000 1.261 83 Y CB 0.017 38.556 38.460 0.132 0.000 1.358 83 Y HN 0.034 nan 8.280 nan 0.000 0.513 84 Y N 4.473 124.884 120.300 0.186 0.000 2.504 84 Y HA 0.320 4.870 4.550 0.000 0.000 0.339 84 Y C -1.768 174.170 175.900 0.063 0.000 0.974 84 Y CA -3.890 54.271 58.100 0.103 0.000 1.232 84 Y CB 0.851 39.361 38.460 0.084 0.000 1.108 84 Y HN -0.050 nan 8.280 nan 0.000 0.509 85 P HA -0.212 nan 4.420 nan 0.000 0.217 85 P C 0.879 178.115 177.300 -0.106 0.000 1.151 85 P CA 1.634 64.665 63.100 -0.114 0.000 0.849 85 P CB 0.590 32.203 31.700 -0.144 0.000 0.787 86 D N -0.441 119.820 120.400 -0.232 0.000 2.144 86 D HA -0.064 4.576 4.640 0.000 0.000 0.199 86 D C 1.688 178.040 176.300 0.087 0.000 0.984 86 D CA 0.886 54.843 54.000 -0.073 0.000 0.834 86 D CB -0.514 40.235 40.800 -0.085 0.000 0.955 86 D HN 0.240 nan 8.370 nan 0.000 0.465 87 L N 0.293 121.643 121.223 0.212 0.000 2.653 87 L HA 0.089 4.429 4.340 0.000 0.000 0.232 87 L C 0.527 177.469 176.870 0.120 0.000 1.169 87 L CA -0.428 54.528 54.840 0.194 0.000 0.951 87 L CB -0.000 42.215 42.059 0.260 0.000 1.181 87 L HN -0.197 nan 8.230 nan 0.000 0.460 88 K N 1.422 121.873 120.400 0.085 0.000 2.437 88 K HA 0.087 4.407 4.320 0.000 0.000 0.277 88 K C 1.216 177.846 176.600 0.051 0.000 1.073 88 K CA 1.099 57.420 56.287 0.057 0.000 1.105 88 K CB -0.078 32.439 32.500 0.028 0.000 0.881 88 K HN 0.267 nan 8.250 nan 0.000 0.475 89 G N 4.222 113.055 108.800 0.055 0.000 2.168 89 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 89 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 89 G C 0.716 175.664 174.900 0.080 0.000 0.977 89 G CA 0.629 45.763 45.100 0.057 0.000 0.659 89 G HN 0.684 nan 8.290 nan 0.000 0.533 90 R N -1.033 119.512 120.500 0.073 0.000 2.476 90 R HA 0.363 4.704 4.340 0.000 0.000 0.276 90 R C 0.166 176.459 176.300 -0.013 0.000 0.941 90 R CA 0.277 56.410 56.100 0.056 0.000 1.088 90 R CB 1.260 31.584 30.300 0.040 0.000 1.216 90 R HN 0.307 nan 8.270 nan 0.000 0.533 91 V N 2.986 122.891 119.914 -0.015 0.000 2.555 91 V HA 0.361 4.481 4.120 0.000 0.000 0.302 91 V C -0.351 175.679 176.094 -0.107 0.000 1.038 91 V CA -0.743 61.455 62.300 -0.171 0.000 0.887 91 V CB 1.659 33.395 31.823 -0.145 0.000 0.991 91 V HN 0.309 nan 8.190 nan 0.000 0.434 92 H N 2.105 121.066 119.070 -0.181 0.000 3.094 92 H HA 0.433 4.989 4.556 0.000 0.000 0.346 92 H C -1.707 173.522 175.328 -0.165 0.000 1.238 92 H CA -0.911 55.051 56.048 -0.143 0.000 1.209 92 H CB 0.908 30.654 29.762 -0.027 0.000 1.911 92 H HN 0.347 nan 8.280 nan 0.000 0.540 93 F N 2.009 122.034 119.950 0.125 0.000 2.529 93 F HA 0.052 4.579 4.527 0.000 0.000 0.365 93 F C 2.121 178.012 175.800 0.151 0.000 1.102 93 F CA 0.856 58.911 58.000 0.093 0.000 1.271 93 F CB 1.335 40.399 39.000 0.105 0.000 1.120 93 F HN 0.738 nan 8.300 nan 0.000 0.579 94 T N -1.894 112.864 114.554 0.340 0.000 2.978 94 T HA -0.020 4.330 4.350 0.000 0.000 0.262 94 T C 1.082 175.894 174.700 0.187 0.000 1.063 94 T CA 0.369 62.628 62.100 0.266 0.000 1.140 94 T CB -0.173 68.861 68.868 0.276 0.000 0.886 94 T HN 0.406 nan 8.240 nan 0.000 0.470 95 S N 2.612 118.412 115.700 0.167 0.000 2.564 95 S HA 0.184 4.654 4.470 0.000 0.000 0.278 95 S C 1.340 175.967 174.600 0.044 0.000 1.333 95 S CA -0.549 57.695 58.200 0.073 0.000 1.048 95 S CB 0.367 63.578 63.200 0.018 0.000 0.900 95 S HN 0.603 nan 8.310 nan 0.000 0.505 96 N N 2.905 121.619 118.700 0.023 0.000 2.463 96 N HA 0.014 4.754 4.740 0.000 0.000 0.181 96 N C -0.354 175.151 175.510 -0.009 0.000 1.078 96 N CA 0.375 53.433 53.050 0.013 0.000 0.902 96 N CB -0.047 38.447 38.487 0.012 0.000 0.970 96 N HN 0.506 nan 8.380 nan 0.000 0.451 97 D N -0.079 120.302 120.400 -0.032 0.000 2.443 97 D HA 0.146 4.786 4.640 0.000 0.000 0.281 97 D C 0.483 176.723 176.300 -0.101 0.000 1.210 97 D CA -0.404 53.566 54.000 -0.050 0.000 0.875 97 D CB 0.222 41.000 40.800 -0.037 0.000 1.125 97 D HN 0.099 nan 8.370 nan 0.000 0.503 98 L N 2.662 123.782 121.223 -0.172 0.000 2.109 98 L HA -0.037 4.303 4.340 0.000 0.000 0.207 98 L C 2.200 178.953 176.870 -0.196 0.000 1.086 98 L CA 1.215 55.882 54.840 -0.289 0.000 0.760 98 L CB -0.013 41.651 42.059 -0.657 0.000 0.910 98 L HN 0.188 nan 8.230 nan 0.000 0.437 99 K N -1.415 118.915 120.400 -0.118 0.000 2.280 99 K HA -0.059 4.261 4.320 0.000 0.000 0.202 99 K C 1.659 178.277 176.600 0.029 0.000 1.047 99 K CA 1.517 57.835 56.287 0.051 0.000 0.942 99 K CB -0.329 32.233 32.500 0.104 0.000 0.739 99 K HN 0.150 nan 8.250 nan 0.000 0.457 100 S N 0.198 115.849 115.700 -0.082 0.000 2.481 100 S HA 0.067 4.537 4.470 0.000 0.000 0.231 100 S C 1.115 175.516 174.600 -0.332 0.000 0.996 100 S CA 0.790 58.909 58.200 -0.135 0.000 0.942 100 S CB 0.214 63.350 63.200 -0.106 0.000 0.768 100 S HN 0.749 nan 8.310 nan 0.000 0.520 101 G N 1.134 109.551 108.800 -0.638 0.000 2.332 101 G HA2 -0.017 3.943 3.960 0.000 0.000 0.216 101 G HA3 -0.017 3.943 3.960 0.000 0.000 0.216 101 G C -0.940 173.352 174.900 -1.014 0.000 1.041 101 G CA -0.433 43.817 45.100 -1.417 0.000 0.836 101 G HN 0.289 nan 8.290 nan 0.000 0.530 102 D N 0.373 120.462 120.400 -0.519 0.000 2.402 102 D HA 0.637 5.278 4.640 0.000 0.000 0.252 102 D C 0.586 176.926 176.300 0.067 0.000 1.294 102 D CA 0.281 54.203 54.000 -0.129 0.000 0.948 102 D CB 0.957 41.717 40.800 -0.066 0.000 1.202 102 D HN 0.406 nan 8.370 nan 0.000 0.561 103 A N 2.373 125.360 122.820 0.278 0.000 2.610 103 A HA 0.339 4.659 4.320 0.000 0.000 0.286 103 A C 0.505 178.530 177.584 0.735 0.000 1.306 103 A CA -0.348 51.936 52.037 0.412 0.000 0.942 103 A CB 0.001 19.249 19.000 0.412 0.000 1.112 103 A HN 0.344 nan 8.150 nan 0.000 0.527 104 S N 0.606 116.587 115.700 0.468 0.000 2.576 104 S HA 0.532 5.003 4.470 0.000 0.000 0.276 104 S C 0.194 174.908 174.600 0.190 0.000 1.339 104 S CA -0.057 58.328 58.200 0.308 0.000 1.039 104 S CB 0.605 63.861 63.200 0.092 0.000 0.902 104 S HN 0.627 nan 8.310 nan 0.000 0.516 105 I N -0.452 119.951 120.570 -0.280 0.000 3.002 105 I HA 0.655 4.825 4.170 0.000 0.000 0.310 105 I C -0.955 174.907 176.117 -0.424 0.000 1.087 105 I CA -1.132 59.884 61.300 -0.474 0.000 1.017 105 I CB 1.855 39.243 38.000 -1.020 0.000 1.226 105 I HN 0.236 nan 8.210 nan 0.000 0.443 106 N N 2.539 120.970 118.700 -0.449 0.000 2.400 106 N HA 0.470 5.210 4.740 0.000 0.000 0.288 106 N C -1.070 174.140 175.510 -0.501 0.000 1.024 106 N CA -0.436 52.365 53.050 -0.414 0.000 0.894 106 N CB 2.514 40.758 38.487 -0.407 0.000 1.173 106 N HN 0.465 nan 8.380 nan 0.000 0.487 107 V N 2.447 122.147 119.914 -0.356 0.000 2.277 107 V HA 0.206 4.326 4.120 0.000 0.000 0.269 107 V C 0.649 176.652 176.094 -0.153 0.000 1.036 107 V CA -0.712 61.430 62.300 -0.264 0.000 0.821 107 V CB 0.310 31.968 31.823 -0.275 0.000 1.052 107 V HN 0.741 nan 8.190 nan 0.000 0.462 108 T N 0.857 115.349 114.554 -0.104 0.000 2.828 108 T HA 0.205 4.555 4.350 0.000 0.000 0.290 108 T C 0.712 175.408 174.700 -0.008 0.000 1.019 108 T CA -0.311 61.773 62.100 -0.026 0.000 1.031 108 T CB 0.483 69.380 68.868 0.047 0.000 1.001 108 T HN 0.728 nan 8.240 nan 0.000 0.531 109 N N 0.450 119.152 118.700 0.003 0.000 2.688 109 N HA -0.154 4.586 4.740 0.000 0.000 0.258 109 N C -0.676 174.839 175.510 0.008 0.000 1.016 109 N CA -0.118 52.938 53.050 0.009 0.000 0.747 109 N CB -0.945 37.552 38.487 0.017 0.000 0.895 109 N HN 0.644 nan 8.380 nan 0.000 0.543 110 L N 1.293 122.515 121.223 -0.001 0.000 2.525 110 L HA -0.042 4.298 4.340 0.000 0.000 0.278 110 L C 1.031 177.912 176.870 0.018 0.000 1.218 110 L CA 0.758 55.600 54.840 0.003 0.000 0.878 110 L CB 0.463 42.515 42.059 -0.011 0.000 1.127 110 L HN 0.286 nan 8.230 nan 0.000 0.492 111 Q N 2.375 122.196 119.800 0.033 0.000 2.418 111 Q HA 0.361 4.701 4.340 0.000 0.000 0.276 111 Q C 0.853 176.880 176.000 0.046 0.000 1.081 111 Q CA -0.781 55.044 55.803 0.038 0.000 0.864 111 Q CB 1.577 30.341 28.738 0.043 0.000 1.384 111 Q HN 0.537 nan 8.270 nan 0.000 0.467 112 L N 0.320 121.567 121.223 0.041 0.000 2.141 112 L HA -0.156 4.184 4.340 0.000 0.000 0.209 112 L C 1.885 178.789 176.870 0.058 0.000 1.094 112 L CA 1.475 56.341 54.840 0.043 0.000 0.763 112 L CB -0.367 41.712 42.059 0.033 0.000 0.908 112 L HN 0.571 nan 8.230 nan 0.000 0.437 113 S N -1.870 113.868 115.700 0.063 0.000 2.561 113 S HA -0.069 4.401 4.470 0.000 0.000 0.225 113 S C 1.149 175.817 174.600 0.115 0.000 0.977 113 S CA 0.418 58.665 58.200 0.078 0.000 0.926 113 S CB -0.269 62.972 63.200 0.068 0.000 0.769 113 S HN 0.355 nan 8.310 nan 0.000 0.533 114 D N 1.479 121.954 120.400 0.126 0.000 2.355 114 D HA 0.204 4.844 4.640 0.000 0.000 0.218 114 D C 0.467 176.899 176.300 0.220 0.000 1.004 114 D CA 0.048 54.162 54.000 0.190 0.000 0.880 114 D CB -0.203 40.697 40.800 0.166 0.000 0.911 114 D HN 0.463 nan 8.370 nan 0.000 0.528 115 I N 1.080 121.738 120.570 0.147 0.000 2.741 115 I HA 0.196 4.366 4.170 0.000 0.000 0.288 115 I C 1.237 177.434 176.117 0.133 0.000 1.192 115 I CA 0.603 61.988 61.300 0.141 0.000 1.426 115 I CB 0.331 38.385 38.000 0.090 0.000 1.367 115 I HN -0.013 nan 8.210 nan 0.000 0.563 116 G N 3.988 112.893 108.800 0.175 0.000 2.315 116 G HA2 0.200 4.160 3.960 0.000 0.000 0.294 116 G HA3 0.200 4.160 3.960 0.000 0.000 0.294 116 G C -1.216 173.781 174.900 0.163 0.000 1.300 116 G CA -0.767 44.386 45.100 0.087 0.000 0.843 116 G HN 0.367 nan 8.290 nan 0.000 0.527 117 T N 0.892 115.483 114.554 0.062 0.000 2.767 117 T HA 0.551 4.901 4.350 0.000 0.000 0.288 117 T C -1.087 173.597 174.700 -0.026 0.000 0.963 117 T CA 0.208 62.374 62.100 0.111 0.000 1.019 117 T CB 0.696 69.638 68.868 0.125 0.000 0.923 117 T HN 0.333 nan 8.240 nan 0.000 0.468 118 Y N 2.268 122.573 120.300 0.007 0.000 2.342 118 Y HA 0.394 4.944 4.550 0.000 0.000 0.338 118 Y C 0.621 176.579 175.900 0.098 0.000 0.965 118 Y CA -0.871 57.282 58.100 0.089 0.000 1.159 118 Y CB 1.320 39.868 38.460 0.147 0.000 1.157 118 Y HN 0.526 nan 8.280 nan 0.000 0.486 119 Q N 3.154 123.036 119.800 0.137 0.000 2.293 119 Q HA 0.453 4.793 4.340 0.000 0.000 0.261 119 Q C -1.346 174.488 176.000 -0.277 0.000 0.960 119 Q CA -0.689 55.081 55.803 -0.056 0.000 0.882 119 Q CB 1.333 30.017 28.738 -0.090 0.000 1.275 119 Q HN 0.830 nan 8.270 nan 0.000 0.445 120 c N 5.318 123.511 118.600 -0.680 0.000 2.255 120 c HA 0.501 5.072 4.570 0.000 0.000 0.326 120 c C -0.742 173.000 174.090 -0.580 0.000 1.258 120 c CA -0.448 55.175 56.329 -1.176 0.000 1.676 120 c CB -0.303 41.240 42.510 -1.611 0.000 2.314 120 c HN 0.777 nan 8.230 nan 0.000 0.509 121 K N 5.154 125.287 120.400 -0.444 0.000 2.307 121 K HA 0.585 4.905 4.320 0.000 0.000 0.263 121 K C -1.087 175.355 176.600 -0.262 0.000 0.973 121 K CA -0.407 55.715 56.287 -0.275 0.000 0.846 121 K CB 1.863 34.252 32.500 -0.185 0.000 1.100 121 K HN 0.567 nan 8.250 nan 0.000 0.438 122 V N 4.040 123.791 119.914 -0.271 0.000 2.398 122 V HA 0.347 4.467 4.120 0.000 0.000 0.286 122 V C -0.315 175.626 176.094 -0.254 0.000 1.026 122 V CA -0.783 61.316 62.300 -0.335 0.000 0.868 122 V CB 1.408 32.899 31.823 -0.552 0.000 0.982 122 V HN 0.646 nan 8.190 nan 0.000 0.443 123 K N 3.547 123.821 120.400 -0.210 0.000 2.324 123 K HA 0.664 4.984 4.320 0.000 0.000 0.253 123 K C -0.742 175.773 176.600 -0.141 0.000 0.932 123 K CA -0.847 55.352 56.287 -0.146 0.000 0.799 123 K CB 2.355 34.798 32.500 -0.094 0.000 1.154 123 K HN 0.531 nan 8.250 nan 0.000 0.425 124 K N 2.146 122.481 120.400 -0.107 0.000 2.790 124 K HA 0.275 4.595 4.320 0.000 0.000 0.253 124 K C -1.159 175.418 176.600 -0.039 0.000 1.082 124 K CA -0.345 55.903 56.287 -0.065 0.000 1.067 124 K CB 1.284 33.748 32.500 -0.060 0.000 1.284 124 K HN 0.827 nan 8.250 nan 0.000 0.529 125 A N 3.873 126.674 122.820 -0.032 0.000 2.587 125 A HA 0.094 4.415 4.320 0.000 0.000 0.235 125 A C -1.522 176.052 177.584 -0.016 0.000 1.044 125 A CA -0.548 51.474 52.037 -0.025 0.000 0.754 125 A CB -0.084 18.904 19.000 -0.021 0.000 0.968 125 A HN 0.582 nan 8.150 nan 0.000 0.509 126 P HA 0.027 nan 4.420 nan 0.000 0.245 126 P C 0.823 178.108 177.300 -0.026 0.000 1.212 126 P CA 0.877 63.966 63.100 -0.019 0.000 0.774 126 P CB -0.249 31.443 31.700 -0.013 0.000 0.999 127 G N 0.441 109.224 108.800 -0.029 0.000 2.398 127 G HA2 0.370 4.330 3.960 0.000 0.000 0.246 127 G HA3 0.370 4.330 3.960 0.000 0.000 0.246 127 G C -0.608 174.256 174.900 -0.061 0.000 1.289 127 G CA 0.086 45.163 45.100 -0.038 0.000 0.869 127 G HN 0.037 nan 8.290 nan 0.000 0.543 128 V N 0.816 120.693 119.914 -0.062 0.000 2.711 128 V HA 0.804 4.924 4.120 0.000 0.000 0.304 128 V C 0.009 176.055 176.094 -0.079 0.000 1.097 128 V CA -0.614 61.638 62.300 -0.080 0.000 0.906 128 V CB 1.203 32.987 31.823 -0.065 0.000 1.015 128 V HN 1.338 nan 8.190 nan 0.000 0.427 129 A N 4.186 126.942 122.820 -0.107 0.000 2.549 129 A HA 0.943 5.264 4.320 0.000 0.000 0.297 129 A C -0.919 176.589 177.584 -0.127 0.000 1.061 129 A CA -0.688 51.292 52.037 -0.095 0.000 0.690 129 A CB 1.939 20.896 19.000 -0.072 0.000 1.287 129 A HN 0.990 nan 8.150 nan 0.000 0.402 130 N N 0.897 119.528 118.700 -0.114 0.000 2.455 130 N HA 0.643 5.383 4.740 0.000 0.000 0.278 130 N C -1.232 174.199 175.510 -0.132 0.000 1.291 130 N CA -0.763 52.196 53.050 -0.151 0.000 0.780 130 N CB 2.439 40.837 38.487 -0.148 0.000 1.520 130 N HN 0.630 nan 8.380 nan 0.000 0.486 131 K N 0.898 121.192 120.400 -0.178 0.000 2.535 131 K HA 0.321 4.642 4.320 0.000 0.000 0.250 131 K C -1.544 174.965 176.600 -0.152 0.000 0.948 131 K CA -0.630 55.570 56.287 -0.144 0.000 0.796 131 K CB 1.930 34.344 32.500 -0.142 0.000 1.216 131 K HN 0.511 nan 8.250 nan 0.000 0.432 132 K N 4.344 124.670 120.400 -0.122 0.000 2.206 132 K HA 0.474 4.794 4.320 0.000 0.000 0.264 132 K C -0.674 175.794 176.600 -0.221 0.000 0.967 132 K CA -0.615 55.580 56.287 -0.154 0.000 0.844 132 K CB 1.505 33.901 32.500 -0.173 0.000 1.099 132 K HN 0.455 nan 8.250 nan 0.000 0.441 133 I N 3.489 123.966 120.570 -0.157 0.000 2.418 133 I HA 0.167 4.337 4.170 0.000 0.000 0.287 133 I C -0.337 175.690 176.117 -0.151 0.000 1.008 133 I CA -0.891 60.321 61.300 -0.147 0.000 1.104 133 I CB 1.259 39.275 38.000 0.027 0.000 1.264 133 I HN 0.490 nan 8.210 nan 0.000 0.438 134 H N 6.666 125.797 119.070 0.101 0.000 2.846 134 H HA 0.250 4.806 4.556 0.000 0.000 0.278 134 H C -0.576 174.807 175.328 0.091 0.000 1.117 134 H CA -0.691 55.419 56.048 0.104 0.000 1.406 134 H CB 1.325 31.125 29.762 0.064 0.000 1.445 134 H HN 0.297 nan 8.280 nan 0.000 0.469 135 L N 5.001 126.354 121.223 0.217 0.000 2.265 135 L HA 0.247 4.587 4.340 0.000 0.000 0.288 135 L C -0.679 176.263 176.870 0.121 0.000 1.058 135 L CA -0.430 54.473 54.840 0.106 0.000 0.809 135 L CB 0.914 42.969 42.059 -0.006 0.000 1.179 135 L HN 0.258 nan 8.230 nan 0.000 0.429 136 V N 6.055 126.012 119.914 0.072 0.000 2.495 136 V HA 0.628 4.748 4.120 0.000 0.000 0.298 136 V C 0.010 176.127 176.094 0.038 0.000 1.031 136 V CA -0.579 61.757 62.300 0.061 0.000 0.871 136 V CB 1.724 33.579 31.823 0.053 0.000 0.988 136 V HN 0.613 nan 8.190 nan 0.000 0.432 137 V N 0.000 119.938 119.914 0.039 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.316 62.300 0.027 0.000 1.235 137 V CB 0.000 31.843 31.823 0.034 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556