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 2b77_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.014 174.990 0.041 0.000 1.270 10 C CA 0.000 59.021 59.018 0.005 0.000 1.963 10 C CB 0.000 27.748 27.740 0.013 0.000 2.134 11 P HA 0.134 nan 4.420 nan 0.000 0.231 11 P C -0.257 177.129 177.300 0.144 0.000 1.168 11 P CA 0.646 63.844 63.100 0.165 0.000 0.779 11 P CB 0.472 32.351 31.700 0.298 0.000 0.844 12 L N -0.032 121.170 121.223 -0.035 0.000 2.482 12 L HA 0.517 4.858 4.340 0.000 0.000 0.269 12 L C -1.202 175.649 176.870 -0.032 0.000 0.967 12 L CA -0.722 54.062 54.840 -0.093 0.000 0.851 12 L CB 1.621 43.402 42.059 -0.463 0.000 1.242 12 L HN -0.257 nan 8.230 nan 0.000 0.404 13 M N 4.593 124.206 119.600 0.022 0.000 2.572 13 M HA 0.751 5.231 4.480 0.000 0.000 0.299 13 M C -1.260 175.027 176.300 -0.022 0.000 1.205 13 M CA -0.819 54.498 55.300 0.028 0.000 0.876 13 M CB 2.597 35.271 32.600 0.123 0.000 1.728 13 M HN 0.214 nan 8.290 nan 0.000 0.458 14 V N 1.487 121.354 119.914 -0.078 0.000 2.588 14 V HA 0.611 4.731 4.120 0.000 0.000 0.304 14 V C -0.858 175.164 176.094 -0.119 0.000 1.042 14 V CA -0.765 61.482 62.300 -0.088 0.000 0.877 14 V CB 2.141 33.907 31.823 -0.096 0.000 0.996 14 V HN 0.770 nan 8.190 nan 0.000 0.425 15 K N 3.106 123.450 120.400 -0.092 0.000 2.443 15 K HA 0.838 5.158 4.320 0.000 0.000 0.252 15 K C -1.914 174.627 176.600 -0.098 0.000 0.933 15 K CA -0.488 55.740 56.287 -0.098 0.000 0.792 15 K CB 2.297 34.760 32.500 -0.062 0.000 1.185 15 K HN 0.484 nan 8.250 nan 0.000 0.425 16 V N 5.363 125.202 119.914 -0.126 0.000 2.577 16 V HA 0.481 4.601 4.120 0.000 0.000 0.303 16 V C -0.647 175.359 176.094 -0.147 0.000 1.042 16 V CA -0.888 61.319 62.300 -0.154 0.000 0.872 16 V CB 1.520 33.200 31.823 -0.238 0.000 0.998 16 V HN 0.691 nan 8.190 nan 0.000 0.423 17 L N 3.000 124.160 121.223 -0.105 0.000 2.333 17 L HA 0.683 5.023 4.340 0.000 0.000 0.269 17 L C -0.784 176.061 176.870 -0.043 0.000 1.010 17 L CA -0.594 54.211 54.840 -0.060 0.000 0.818 17 L CB 2.239 44.292 42.059 -0.009 0.000 1.306 17 L HN 0.577 nan 8.230 nan 0.000 0.430 18 D N 0.945 121.353 120.400 0.012 0.000 2.381 18 D HA 0.374 5.014 4.640 0.000 0.000 0.235 18 D C 0.355 176.769 176.300 0.190 0.000 1.068 18 D CA -0.384 53.692 54.000 0.128 0.000 0.832 18 D CB 2.246 43.137 40.800 0.151 0.000 1.101 18 D HN 0.595 nan 8.370 nan 0.000 0.515 19 A N 3.261 126.229 122.820 0.246 0.000 2.167 19 A HA 0.029 4.349 4.320 0.000 0.000 0.214 19 A C 1.848 179.546 177.584 0.190 0.000 1.151 19 A CA 0.538 52.689 52.037 0.191 0.000 0.735 19 A CB 0.145 19.251 19.000 0.177 0.000 0.802 19 A HN 0.478 nan 8.150 nan 0.000 0.467 20 V N -0.565 119.514 119.914 0.274 0.000 2.599 20 V HA -0.051 4.069 4.120 0.000 0.000 0.245 20 V C 2.340 178.542 176.094 0.180 0.000 1.046 20 V CA 1.521 63.953 62.300 0.220 0.000 1.065 20 V CB -0.487 31.504 31.823 0.280 0.000 0.703 20 V HN 0.507 nan 8.190 nan 0.000 0.464 21 R N -0.062 120.559 120.500 0.202 0.000 2.282 21 R HA 0.277 4.617 4.340 0.000 0.000 0.195 21 R C 1.346 177.708 176.300 0.104 0.000 0.909 21 R CA 0.657 56.842 56.100 0.142 0.000 1.039 21 R CB 0.422 30.814 30.300 0.152 0.000 1.015 21 R HN 0.512 nan 8.270 nan 0.000 0.513 22 G N 1.854 110.718 108.800 0.106 0.000 2.324 22 G HA2 -0.240 3.720 3.960 0.000 0.000 0.292 22 G HA3 -0.240 3.720 3.960 0.000 0.000 0.292 22 G C -0.389 174.547 174.900 0.061 0.000 1.079 22 G CA 0.464 45.609 45.100 0.075 0.000 1.026 22 G HN 0.277 nan 8.290 nan 0.000 0.506 23 S N 0.219 115.958 115.700 0.065 0.000 2.579 23 S HA 0.782 5.252 4.470 0.000 0.000 0.272 23 S C -2.659 171.957 174.600 0.027 0.000 1.141 23 S CA -0.965 57.263 58.200 0.048 0.000 0.843 23 S CB 3.005 66.243 63.200 0.063 0.000 1.122 23 S HN 0.257 nan 8.310 nan 0.000 0.468 24 P HA 0.192 nan 4.420 nan 0.000 0.267 24 P C -1.280 175.997 177.300 -0.039 0.000 1.200 24 P CA -0.182 62.902 63.100 -0.027 0.000 0.772 24 P CB 0.204 31.887 31.700 -0.027 0.000 0.855 25 A N 4.391 127.130 122.820 -0.134 0.000 2.391 25 A HA 0.421 4.742 4.320 0.000 0.000 0.316 25 A C 0.380 177.859 177.584 -0.175 0.000 1.381 25 A CA -0.604 51.270 52.037 -0.272 0.000 0.998 25 A CB -0.815 17.767 19.000 -0.696 0.000 1.147 25 A HN 0.443 nan 8.150 nan 0.000 0.545 26 I N 1.957 122.531 120.570 0.006 0.000 2.440 26 I HA 0.179 4.349 4.170 0.000 0.000 0.294 26 I C 0.870 177.009 176.117 0.038 0.000 0.995 26 I CA -0.446 60.856 61.300 0.004 0.000 1.306 26 I CB 0.799 38.813 38.000 0.023 0.000 1.407 26 I HN 0.795 nan 8.210 nan 0.000 0.501 27 N N 2.269 120.961 118.700 -0.014 0.000 2.747 27 N HA -0.143 4.597 4.740 0.000 0.000 0.249 27 N C -0.723 174.789 175.510 0.004 0.000 1.107 27 N CA 0.138 53.184 53.050 -0.006 0.000 0.707 27 N CB -0.453 38.042 38.487 0.014 0.000 1.054 27 N HN 0.258 nan 8.380 nan 0.000 0.555 28 V N 1.111 120.991 119.914 -0.056 0.000 2.488 28 V HA 0.439 4.559 4.120 0.000 0.000 0.277 28 V C 0.989 177.032 176.094 -0.085 0.000 1.046 28 V CA -0.304 61.944 62.300 -0.087 0.000 0.986 28 V CB 1.419 33.095 31.823 -0.244 0.000 0.989 28 V HN 0.320 nan 8.190 nan 0.000 0.475 29 A N 5.512 128.305 122.820 -0.045 0.000 2.401 29 A HA 0.636 4.957 4.320 0.000 0.000 0.259 29 A C -0.392 177.147 177.584 -0.074 0.000 1.103 29 A CA -0.212 51.787 52.037 -0.063 0.000 0.789 29 A CB 0.517 19.533 19.000 0.026 0.000 1.035 29 A HN 0.708 nan 8.150 nan 0.000 0.491 30 V N 3.585 123.389 119.914 -0.183 0.000 2.638 30 V HA 0.375 4.496 4.120 0.000 0.000 0.306 30 V C -1.052 174.844 176.094 -0.330 0.000 1.052 30 V CA -0.522 61.684 62.300 -0.157 0.000 0.885 30 V CB 1.736 33.468 31.823 -0.151 0.000 0.999 30 V HN 1.004 nan 8.190 nan 0.000 0.424 31 H N 2.074 121.048 119.070 -0.158 0.000 2.489 31 H HA 0.731 5.287 4.556 0.000 0.000 0.343 31 H C -0.654 174.420 175.328 -0.423 0.000 1.086 31 H CA -0.537 55.322 56.048 -0.316 0.000 1.198 31 H CB 2.049 31.641 29.762 -0.283 0.000 1.490 31 H HN 0.443 nan 8.280 nan 0.000 0.504 32 V N 4.587 124.257 119.914 -0.406 0.000 2.459 32 V HA 0.417 4.537 4.120 0.000 0.000 0.295 32 V C -0.681 175.156 176.094 -0.428 0.000 1.029 32 V CA -0.675 61.483 62.300 -0.237 0.000 0.874 32 V CB 0.640 32.501 31.823 0.063 0.000 0.985 32 V HN 0.546 nan 8.190 nan 0.000 0.438 33 F N 2.744 122.771 119.950 0.128 0.000 2.593 33 F HA 0.745 5.272 4.527 0.000 0.000 0.320 33 F C 0.143 176.057 175.800 0.189 0.000 1.060 33 F CA -0.845 57.265 58.000 0.183 0.000 0.940 33 F CB 1.985 41.028 39.000 0.071 0.000 1.268 33 F HN 0.315 nan 8.300 nan 0.000 0.475 34 R N 1.861 122.589 120.500 0.380 0.000 2.561 34 R HA 0.333 4.673 4.340 0.000 0.000 0.297 34 R C -0.978 175.342 176.300 0.033 0.000 0.969 34 R CA -0.867 55.193 56.100 -0.067 0.000 0.879 34 R CB 1.685 31.764 30.300 -0.369 0.000 1.178 34 R HN 0.707 nan 8.270 nan 0.000 0.445 35 K N 2.739 122.997 120.400 -0.236 0.000 2.379 35 K HA 0.137 4.457 4.320 0.000 0.000 0.284 35 K C 0.087 176.494 176.600 -0.321 0.000 1.044 35 K CA 0.352 56.316 56.287 -0.539 0.000 0.974 35 K CB 1.133 33.150 32.500 -0.804 0.000 0.962 35 K HN 0.757 nan 8.250 nan 0.000 0.474 36 A N 3.833 126.499 122.820 -0.256 0.000 2.345 36 A HA 0.266 4.586 4.320 0.000 0.000 0.225 36 A C 1.109 178.603 177.584 -0.150 0.000 1.243 36 A CA 0.783 52.731 52.037 -0.149 0.000 0.875 36 A CB -0.280 18.674 19.000 -0.077 0.000 0.929 36 A HN 1.067 nan 8.150 nan 0.000 0.502 37 A N 0.685 123.385 122.820 -0.200 0.000 4.284 37 A HA -0.329 3.991 4.320 0.000 0.000 0.264 37 A C 1.377 178.888 177.584 -0.121 0.000 0.856 37 A CA 1.953 53.896 52.037 -0.157 0.000 1.165 37 A CB -2.326 16.601 19.000 -0.121 0.000 1.059 37 A HN 0.919 nan 8.150 nan 0.000 0.803 38 D N -0.710 119.625 120.400 -0.109 0.000 2.378 38 D HA 0.089 4.729 4.640 0.000 0.000 0.222 38 D C 0.610 176.832 176.300 -0.130 0.000 0.980 38 D CA 1.476 55.419 54.000 -0.096 0.000 0.907 38 D CB -0.459 40.299 40.800 -0.070 0.000 0.899 38 D HN 0.830 nan 8.370 nan 0.000 0.527 39 D N -1.083 119.204 120.400 -0.189 0.000 3.103 39 D HA -0.151 4.489 4.640 0.000 0.000 0.211 39 D C -0.586 175.516 176.300 -0.331 0.000 1.100 39 D CA 1.335 55.175 54.000 -0.266 0.000 0.961 39 D CB -1.583 39.099 40.800 -0.197 0.000 1.093 39 D HN 0.497 nan 8.370 nan 0.000 0.427 40 T N -2.993 111.396 114.554 -0.275 0.000 2.934 40 T HA 0.577 4.928 4.350 0.000 0.000 0.283 40 T C 0.184 174.704 174.700 -0.300 0.000 1.005 40 T CA -0.695 61.261 62.100 -0.240 0.000 1.041 40 T CB 0.895 69.708 68.868 -0.092 0.000 1.042 40 T HN 0.230 nan 8.240 nan 0.000 0.505 41 W N 1.364 122.612 121.300 -0.086 0.000 2.345 41 W HA 0.386 5.047 4.660 0.000 0.000 0.308 41 W C 0.759 177.289 176.519 0.019 0.000 1.273 41 W CA -0.577 56.724 57.345 -0.074 0.000 1.243 41 W CB 0.489 29.812 29.460 -0.229 0.000 1.260 41 W HN 0.618 nan 8.180 nan 0.000 0.509 42 E N 4.741 125.150 120.200 0.349 0.000 2.204 42 E HA 0.253 4.604 4.350 0.000 0.000 0.276 42 E C -2.125 174.772 176.600 0.496 0.000 0.974 42 E CA -2.073 54.522 56.400 0.324 0.000 0.815 42 E CB 1.258 31.075 29.700 0.194 0.000 1.119 42 E HN -0.060 nan 8.360 nan 0.000 0.393 43 P HA -0.058 nan 4.420 nan 0.000 0.265 43 P C -0.689 176.742 177.300 0.218 0.000 1.193 43 P CA 0.503 63.782 63.100 0.298 0.000 0.765 43 P CB 0.345 32.162 31.700 0.194 0.000 0.823 44 F N 2.838 122.761 119.950 -0.045 0.000 2.531 44 F HA 0.588 5.116 4.527 0.001 0.000 0.273 44 F C -0.048 175.722 175.800 -0.050 0.000 0.960 44 F CA 0.535 58.543 58.000 0.013 0.000 1.207 44 F CB 0.439 39.517 39.000 0.130 0.000 1.012 44 F HN 0.406 nan 8.300 nan 0.000 0.738 45 A N -0.161 122.575 122.820 -0.141 0.000 2.597 45 A HA 0.648 4.968 4.320 0.000 0.000 0.292 45 A C -1.155 176.298 177.584 -0.219 0.000 1.057 45 A CA 0.069 51.968 52.037 -0.229 0.000 0.674 45 A CB 0.635 19.492 19.000 -0.237 0.000 1.278 45 A HN 0.524 nan 8.150 nan 0.000 0.416 46 S N -0.517 115.039 115.700 -0.240 0.000 2.625 46 S HA 0.993 5.463 4.470 0.000 0.000 0.271 46 S C -0.165 174.275 174.600 -0.267 0.000 1.161 46 S CA -0.103 57.898 58.200 -0.332 0.000 0.820 46 S CB 1.354 64.252 63.200 -0.504 0.000 1.137 46 S HN 2.633 nan 8.310 nan 0.000 0.470 47 G N 0.175 108.800 108.800 -0.292 0.000 2.430 47 G HA2 0.584 4.544 3.960 0.000 0.000 0.300 47 G HA3 0.584 4.544 3.960 0.000 0.000 0.300 47 G C -2.307 172.476 174.900 -0.195 0.000 1.330 47 G CA -0.895 44.081 45.100 -0.206 0.000 0.813 47 G HN 0.729 nan 8.290 nan 0.000 0.487 48 K N 0.363 120.676 120.400 -0.145 0.000 2.371 48 K HA 0.607 4.927 4.320 0.000 0.000 0.251 48 K C 0.098 176.625 176.600 -0.122 0.000 0.934 48 K CA -0.643 55.570 56.287 -0.122 0.000 0.798 48 K CB 2.073 34.521 32.500 -0.088 0.000 1.204 48 K HN 0.801 nan 8.250 nan 0.000 0.427 49 T N -0.747 113.730 114.554 -0.128 0.000 2.926 49 T HA 0.075 4.426 4.350 0.000 0.000 0.307 49 T C 0.780 175.416 174.700 -0.106 0.000 1.059 49 T CA -0.681 61.335 62.100 -0.139 0.000 1.122 49 T CB 0.901 69.676 68.868 -0.154 0.000 0.972 49 T HN 0.568 nan 8.240 nan 0.000 0.545 50 S N 1.465 117.098 115.700 -0.111 0.000 2.652 50 S HA 0.210 4.680 4.470 0.000 0.000 0.267 50 S C 1.133 175.700 174.600 -0.054 0.000 1.201 50 S CA -0.817 57.338 58.200 -0.074 0.000 0.996 50 S CB 0.421 63.577 63.200 -0.073 0.000 1.054 50 S HN 0.727 nan 8.310 nan 0.000 0.561 51 E N 0.733 120.913 120.200 -0.033 0.000 2.333 51 E HA -0.081 4.270 4.350 0.000 0.000 0.198 51 E C 1.845 178.432 176.600 -0.021 0.000 1.007 51 E CA 1.309 57.697 56.400 -0.020 0.000 0.845 51 E CB -0.473 29.221 29.700 -0.010 0.000 0.766 51 E HN 0.763 nan 8.360 nan 0.000 0.507 52 S N -1.141 114.541 115.700 -0.029 0.000 2.577 52 S HA 0.270 4.740 4.470 0.000 0.000 0.219 52 S C 1.462 176.031 174.600 -0.052 0.000 0.962 52 S CA 0.418 58.602 58.200 -0.027 0.000 0.921 52 S CB 0.369 63.564 63.200 -0.010 0.000 0.789 52 S HN 0.236 nan 8.310 nan 0.000 0.497 53 G N 0.744 109.499 108.800 -0.075 0.000 2.153 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 53 G C -0.307 174.508 174.900 -0.142 0.000 0.994 53 G CA 0.330 45.364 45.100 -0.110 0.000 0.698 53 G HN 0.635 nan 8.290 nan 0.000 0.521 54 E N -1.083 119.015 120.200 -0.171 0.000 2.221 54 E HA 0.711 5.061 4.350 0.000 0.000 0.268 54 E C -0.796 175.575 176.600 -0.380 0.000 0.933 54 E CA -1.086 55.141 56.400 -0.289 0.000 0.809 54 E CB 2.211 31.701 29.700 -0.350 0.000 1.190 54 E HN 0.203 nan 8.360 nan 0.000 0.406 55 L N 2.547 123.506 121.223 -0.440 0.000 2.406 55 L HA 0.369 4.709 4.340 0.000 0.000 0.270 55 L C -1.537 175.107 176.870 -0.375 0.000 0.982 55 L CA -0.108 54.519 54.840 -0.355 0.000 0.843 55 L CB 0.814 42.744 42.059 -0.214 0.000 1.225 55 L HN 0.613 nan 8.230 nan 0.000 0.412 56 H N 2.485 121.516 119.070 -0.066 0.000 2.771 56 H HA 0.741 5.297 4.556 0.000 0.000 0.344 56 H C 0.747 176.032 175.328 -0.072 0.000 1.260 56 H CA -0.577 55.434 56.048 -0.063 0.000 1.276 56 H CB 1.558 31.291 29.762 -0.049 0.000 1.881 56 H HN 0.751 nan 8.280 nan 0.000 0.615 57 G N 0.166 109.015 108.800 0.081 0.000 2.198 57 G HA2 -0.278 3.683 3.960 0.000 0.000 0.260 57 G HA3 -0.278 3.683 3.960 0.000 0.000 0.260 57 G C 0.645 175.512 174.900 -0.054 0.000 1.025 57 G CA 0.621 45.722 45.100 0.001 0.000 0.769 57 G HN 0.466 nan 8.290 nan 0.000 0.507 58 L N -1.211 119.968 121.223 -0.073 0.000 2.179 58 L HA 0.262 4.602 4.340 0.000 0.000 0.208 58 L C 1.589 178.364 176.870 -0.159 0.000 1.096 58 L CA 1.774 56.544 54.840 -0.118 0.000 0.779 58 L CB 0.187 42.181 42.059 -0.108 0.000 0.922 58 L HN 0.441 nan 8.230 nan 0.000 0.443 59 T N -1.999 112.479 114.554 -0.126 0.000 2.769 59 T HA 0.350 4.700 4.350 0.000 0.000 0.306 59 T C -0.791 173.888 174.700 -0.034 0.000 1.400 59 T CA -0.422 61.610 62.100 -0.113 0.000 1.007 59 T CB 1.522 70.360 68.868 -0.049 0.000 1.392 59 T HN 0.129 nan 8.240 nan 0.000 0.500 60 T N 0.023 114.591 114.554 0.024 0.000 2.944 60 T HA 0.514 4.864 4.350 0.000 0.000 0.284 60 T C 1.041 175.837 174.700 0.161 0.000 1.010 60 T CA -0.448 61.692 62.100 0.067 0.000 1.025 60 T CB 1.588 70.487 68.868 0.052 0.000 1.079 60 T HN 0.593 nan 8.240 nan 0.000 0.516 61 E N 0.456 120.747 120.200 0.152 0.000 2.118 61 E HA -0.168 4.182 4.350 0.000 0.000 0.195 61 E C 1.885 178.599 176.600 0.191 0.000 0.992 61 E CA 1.681 58.201 56.400 0.200 0.000 0.804 61 E CB -0.360 29.423 29.700 0.139 0.000 0.741 61 E HN 0.802 nan 8.360 nan 0.000 0.458 62 E N -0.285 119.998 120.200 0.139 0.000 2.077 62 E HA -0.179 4.172 4.350 0.000 0.000 0.193 62 E C 1.840 178.538 176.600 0.163 0.000 0.989 62 E CA 1.193 57.666 56.400 0.121 0.000 0.800 62 E CB 0.013 29.762 29.700 0.082 0.000 0.746 62 E HN 0.308 nan 8.360 nan 0.000 0.452 63 E N -0.199 120.120 120.200 0.199 0.000 2.299 63 E HA -0.077 4.273 4.350 0.000 0.000 0.193 63 E C 0.329 177.228 176.600 0.498 0.000 0.998 63 E CA 0.133 56.691 56.400 0.264 0.000 0.851 63 E CB 0.045 29.841 29.700 0.160 0.000 0.795 63 E HN 0.090 nan 8.360 nan 0.000 0.492 64 F N 3.215 123.331 119.950 0.277 0.000 2.605 64 F HA 0.093 4.620 4.527 0.000 0.000 0.352 64 F C 0.386 176.279 175.800 0.154 0.000 1.236 64 F CA -1.409 56.737 58.000 0.243 0.000 1.267 64 F CB -0.625 38.454 39.000 0.132 0.000 1.632 64 F HN -0.342 nan 8.300 nan 0.000 0.639 65 V N 0.740 120.778 119.914 0.207 0.000 3.441 65 V HA 0.341 4.462 4.120 0.000 0.000 0.300 65 V C 0.728 176.793 176.094 -0.049 0.000 1.062 65 V CA -1.031 61.305 62.300 0.060 0.000 1.064 65 V CB 0.558 32.442 31.823 0.102 0.000 1.197 65 V HN 0.424 nan 8.190 nan 0.000 0.451 66 E N 0.633 120.806 120.200 -0.045 0.000 2.442 66 E HA 0.456 4.806 4.350 0.000 0.000 0.262 66 E C 0.038 176.615 176.600 -0.037 0.000 1.004 66 E CA 1.211 57.580 56.400 -0.052 0.000 0.928 66 E CB 0.583 30.262 29.700 -0.035 0.000 0.937 66 E HN 1.245 nan 8.360 nan 0.000 0.446 67 G N 2.930 111.705 108.800 -0.040 0.000 2.322 67 G HA2 0.263 4.223 3.960 0.000 0.000 0.295 67 G HA3 0.263 4.223 3.960 0.000 0.000 0.295 67 G C -1.227 173.530 174.900 -0.238 0.000 1.369 67 G CA -0.847 44.123 45.100 -0.215 0.000 0.821 67 G HN 0.463 nan 8.290 nan 0.000 0.536 68 I N 0.783 121.137 120.570 -0.361 0.000 2.336 68 I HA 0.443 4.613 4.170 0.000 0.000 0.292 68 I C -0.897 175.015 176.117 -0.342 0.000 0.991 68 I CA -0.597 60.564 61.300 -0.232 0.000 1.227 68 I CB 1.178 39.101 38.000 -0.129 0.000 1.366 68 I HN 0.368 nan 8.210 nan 0.000 0.466 69 Y N 5.018 125.115 120.300 -0.337 0.000 2.468 69 Y HA 0.461 5.011 4.550 0.000 0.000 0.342 69 Y C 0.004 175.704 175.900 -0.335 0.000 1.021 69 Y CA -0.853 57.028 58.100 -0.365 0.000 1.079 69 Y CB 1.868 39.881 38.460 -0.745 0.000 1.226 69 Y HN 0.381 nan 8.280 nan 0.000 0.460 70 K N 2.330 122.668 120.400 -0.104 0.000 2.450 70 K HA 0.647 4.967 4.320 0.000 0.000 0.257 70 K C -1.980 174.605 176.600 -0.024 0.000 0.953 70 K CA -0.544 55.596 56.287 -0.245 0.000 0.844 70 K CB 1.144 33.111 32.500 -0.889 0.000 1.103 70 K HN 0.542 nan 8.250 nan 0.000 0.429 71 V N 4.148 124.094 119.914 0.055 0.000 2.333 71 V HA 0.217 4.337 4.120 0.000 0.000 0.274 71 V C -0.357 175.739 176.094 0.004 0.000 1.028 71 V CA -0.641 61.698 62.300 0.064 0.000 0.851 71 V CB 1.023 32.930 31.823 0.140 0.000 1.000 71 V HN 0.802 nan 8.190 nan 0.000 0.456 72 E N 5.127 125.322 120.200 -0.008 0.000 2.113 72 E HA 0.542 4.893 4.350 0.000 0.000 0.273 72 E C -1.006 175.567 176.600 -0.045 0.000 0.924 72 E CA -0.491 55.864 56.400 -0.076 0.000 0.764 72 E CB 1.124 30.784 29.700 -0.067 0.000 1.104 72 E HN 0.659 nan 8.360 nan 0.000 0.406 73 I N 4.119 124.643 120.570 -0.076 0.000 2.321 73 I HA 0.169 4.339 4.170 0.000 0.000 0.291 73 I C -0.428 175.675 176.117 -0.024 0.000 0.998 73 I CA -0.731 60.526 61.300 -0.072 0.000 1.227 73 I CB 1.348 39.267 38.000 -0.136 0.000 1.368 73 I HN 0.440 nan 8.210 nan 0.000 0.466 74 D N 5.481 125.891 120.400 0.017 0.000 2.608 74 D HA 0.021 4.661 4.640 0.000 0.000 0.224 74 D C 1.638 177.973 176.300 0.058 0.000 1.123 74 D CA 0.091 54.136 54.000 0.075 0.000 1.030 74 D CB 0.606 41.470 40.800 0.107 0.000 1.093 74 D HN 0.642 nan 8.370 nan 0.000 0.497 75 T N -1.503 113.087 114.554 0.060 0.000 2.788 75 T HA -0.210 4.140 4.350 0.000 0.000 0.268 75 T C 1.752 176.592 174.700 0.234 0.000 1.044 75 T CA 0.752 62.906 62.100 0.091 0.000 1.139 75 T CB 0.216 69.176 68.868 0.154 0.000 0.867 75 T HN 0.205 nan 8.240 nan 0.000 0.454 76 K N 1.090 121.626 120.400 0.227 0.000 2.026 76 K HA -0.086 4.234 4.320 0.000 0.000 0.208 76 K C 2.573 179.282 176.600 0.182 0.000 1.048 76 K CA 1.589 58.015 56.287 0.231 0.000 0.929 76 K CB -0.351 32.227 32.500 0.129 0.000 0.713 76 K HN 0.387 nan 8.250 nan 0.000 0.439 77 S N 0.122 115.898 115.700 0.126 0.000 2.399 77 S HA -0.175 4.295 4.470 0.000 0.000 0.231 77 S C 1.580 176.222 174.600 0.070 0.000 1.022 77 S CA 1.195 59.448 58.200 0.089 0.000 0.983 77 S CB -0.464 62.781 63.200 0.074 0.000 0.803 77 S HN 0.424 nan 8.310 nan 0.000 0.480 78 Y N 0.878 121.127 120.300 -0.085 0.000 2.114 78 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 78 Y C 1.858 177.634 175.900 -0.207 0.000 1.143 78 Y CA 1.251 59.212 58.100 -0.231 0.000 1.135 78 Y CB -0.535 37.657 38.460 -0.448 0.000 0.980 78 Y HN 0.251 nan 8.280 nan 0.000 0.499 79 W N 0.677 121.998 121.300 0.036 0.000 2.388 79 W HA -0.067 4.593 4.660 0.000 0.000 0.294 79 W C 2.425 178.904 176.519 -0.066 0.000 1.212 79 W CA 1.107 58.424 57.345 -0.047 0.000 1.271 79 W CB -0.155 29.361 29.460 0.093 0.000 1.126 79 W HN -0.106 nan 8.180 nan 0.000 0.535 80 K N 0.184 120.696 120.400 0.186 0.000 2.057 80 K HA -0.107 4.213 4.320 0.000 0.000 0.206 80 K C 2.253 178.872 176.600 0.032 0.000 1.050 80 K CA 1.348 57.698 56.287 0.104 0.000 0.935 80 K CB -0.500 32.054 32.500 0.089 0.000 0.715 80 K HN 0.086 nan 8.250 nan 0.000 0.439 81 A N 1.064 123.870 122.820 -0.023 0.000 2.024 81 A HA -0.112 4.208 4.320 0.000 0.000 0.220 81 A C 1.774 179.306 177.584 -0.087 0.000 1.164 81 A CA 1.210 53.210 52.037 -0.062 0.000 0.643 81 A CB -0.457 18.489 19.000 -0.090 0.000 0.806 81 A HN 0.202 nan 8.150 nan 0.000 0.451 82 L N -1.075 120.075 121.223 -0.120 0.000 2.627 82 L HA 0.233 4.573 4.340 0.000 0.000 0.232 82 L C 1.496 178.375 176.870 0.014 0.000 1.150 82 L CA 0.420 55.213 54.840 -0.077 0.000 0.917 82 L CB -0.298 41.691 42.059 -0.116 0.000 1.104 82 L HN 0.552 nan 8.230 nan 0.000 0.445 83 G N 1.467 110.283 108.800 0.026 0.000 2.136 83 G HA2 -0.283 3.677 3.960 0.000 0.000 0.242 83 G HA3 -0.283 3.677 3.960 0.000 0.000 0.242 83 G C 0.109 175.046 174.900 0.063 0.000 0.989 83 G CA 0.531 45.654 45.100 0.039 0.000 0.682 83 G HN 0.485 nan 8.290 nan 0.000 0.522 84 I N -3.197 117.433 120.570 0.101 0.000 3.108 84 I HA 0.903 5.073 4.170 0.000 0.000 0.312 84 I C -0.020 176.169 176.117 0.121 0.000 1.095 84 I CA -1.223 60.138 61.300 0.102 0.000 1.000 84 I CB 2.239 40.296 38.000 0.095 0.000 1.229 84 I HN 0.048 nan 8.210 nan 0.000 0.454 85 S N 3.618 119.375 115.700 0.096 0.000 2.474 85 S HA 0.582 5.053 4.470 0.000 0.000 0.320 85 S C -2.113 172.540 174.600 0.088 0.000 1.067 85 S CA -1.187 57.067 58.200 0.091 0.000 1.127 85 S CB -0.009 63.236 63.200 0.074 0.000 0.971 85 S HN 0.635 nan 8.310 nan 0.000 0.472 86 P HA 0.304 nan 4.420 nan 0.000 0.281 86 P C 0.494 177.682 177.300 -0.188 0.000 1.281 86 P CA -0.692 62.376 63.100 -0.053 0.000 0.811 86 P CB 0.615 32.340 31.700 0.042 0.000 1.154 87 F N 0.197 119.742 119.950 -0.674 0.000 2.118 87 F HA 0.035 4.562 4.527 0.000 0.000 0.293 87 F C 1.091 176.571 175.800 -0.532 0.000 1.102 87 F CA 1.052 58.514 58.000 -0.897 0.000 1.247 87 F CB -0.840 37.260 39.000 -1.499 0.000 1.017 87 F HN 0.281 nan 8.300 nan 0.000 0.475 88 H N 0.243 119.225 119.070 -0.147 0.000 2.547 88 H HA 0.162 4.718 4.556 0.000 0.000 0.362 88 H C 1.285 176.517 175.328 -0.160 0.000 1.181 88 H CA -0.074 55.883 56.048 -0.152 0.000 1.376 88 H CB 0.627 30.480 29.762 0.153 0.000 1.488 88 H HN 0.036 nan 8.280 nan 0.000 0.583 89 E N 1.026 121.136 120.200 -0.150 0.000 2.076 89 E HA -0.048 4.302 4.350 0.000 0.000 0.190 89 E C 0.294 176.846 176.600 -0.079 0.000 0.979 89 E CA 1.117 57.395 56.400 -0.204 0.000 0.807 89 E CB 0.189 29.644 29.700 -0.409 0.000 0.761 89 E HN 0.793 nan 8.360 nan 0.000 0.454 90 H N -3.478 115.621 119.070 0.047 0.000 2.917 90 H HA 0.644 5.200 4.556 0.000 0.000 0.299 90 H C -1.441 173.812 175.328 -0.126 0.000 1.418 90 H CA -0.879 55.156 56.048 -0.021 0.000 1.138 90 H CB 0.937 30.683 29.762 -0.027 0.000 1.830 90 H HN -0.044 nan 8.280 nan 0.000 0.514 91 A N 1.426 124.207 122.820 -0.065 0.000 2.318 91 A HA 0.542 4.862 4.320 0.000 0.000 0.317 91 A C -0.958 176.560 177.584 -0.112 0.000 1.159 91 A CA -0.703 51.091 52.037 -0.405 0.000 0.799 91 A CB 0.999 19.365 19.000 -1.056 0.000 1.194 91 A HN 0.599 nan 8.150 nan 0.000 0.479 92 E N 0.868 121.082 120.200 0.023 0.000 2.212 92 E HA 0.598 4.948 4.350 0.000 0.000 0.268 92 E C -1.117 175.525 176.600 0.070 0.000 0.902 92 E CA -0.764 55.642 56.400 0.010 0.000 0.779 92 E CB 2.302 32.000 29.700 -0.003 0.000 1.172 92 E HN 0.238 nan 8.360 nan 0.000 0.409 93 V N 2.715 122.676 119.914 0.079 0.000 2.443 93 V HA 0.404 4.524 4.120 0.000 0.000 0.293 93 V C -0.854 175.392 176.094 0.254 0.000 1.021 93 V CA -0.841 61.559 62.300 0.166 0.000 0.848 93 V CB 1.575 33.489 31.823 0.152 0.000 0.998 93 V HN 0.512 nan 8.190 nan 0.000 0.424 94 V N 6.581 126.652 119.914 0.262 0.000 2.448 94 V HA 0.744 4.864 4.120 0.000 0.000 0.295 94 V C -0.560 175.753 176.094 0.366 0.000 1.025 94 V CA -0.561 61.880 62.300 0.235 0.000 0.859 94 V CB 1.355 33.277 31.823 0.165 0.000 0.988 94 V HN 0.831 nan 8.190 nan 0.000 0.431 95 F N 0.842 120.873 119.950 0.136 0.000 2.693 95 F HA 0.720 5.247 4.527 0.000 0.000 0.309 95 F C -0.359 175.512 175.800 0.119 0.000 1.129 95 F CA -0.849 57.217 58.000 0.110 0.000 0.948 95 F CB 1.337 40.383 39.000 0.076 0.000 1.315 95 F HN 0.253 nan 8.300 nan 0.000 0.447 96 T N 2.121 116.801 114.554 0.210 0.000 2.869 96 T HA 0.684 5.035 4.350 0.000 0.000 0.295 96 T C -0.203 174.609 174.700 0.187 0.000 0.987 96 T CA 0.033 62.198 62.100 0.107 0.000 1.109 96 T CB 1.114 70.036 68.868 0.089 0.000 0.932 96 T HN 0.922 nan 8.240 nan 0.000 0.518 97 A N 3.000 125.842 122.820 0.036 0.000 2.401 97 A HA 0.702 5.023 4.320 0.000 0.000 0.310 97 A C 0.450 177.970 177.584 -0.107 0.000 1.075 97 A CA -1.039 50.932 52.037 -0.111 0.000 0.746 97 A CB 0.405 19.042 19.000 -0.604 0.000 1.277 97 A HN 0.939 nan 8.150 nan 0.000 0.425 98 N N 0.348 119.069 118.700 0.035 0.000 2.782 98 N HA -0.208 4.532 4.740 0.000 0.000 0.251 98 N C 0.208 175.726 175.510 0.012 0.000 1.101 98 N CA 1.050 54.102 53.050 0.003 0.000 0.764 98 N CB -0.563 37.824 38.487 -0.168 0.000 1.122 98 N HN 0.831 nan 8.380 nan 0.000 0.561 99 D N -1.049 119.377 120.400 0.043 0.000 2.340 99 D HA 0.029 4.669 4.640 0.000 0.000 0.220 99 D C 0.142 176.461 176.300 0.032 0.000 1.039 99 D CA 0.449 54.466 54.000 0.029 0.000 0.866 99 D CB 0.093 40.912 40.800 0.032 0.000 0.913 99 D HN 0.219 nan 8.370 nan 0.000 0.523 100 S N 0.063 115.788 115.700 0.042 0.000 2.592 100 S HA 0.575 5.045 4.470 0.000 0.000 0.243 100 S C 0.513 175.127 174.600 0.024 0.000 1.160 100 S CA -0.240 57.977 58.200 0.029 0.000 1.145 100 S CB 0.715 63.933 63.200 0.030 0.000 0.909 100 S HN 0.708 nan 8.310 nan 0.000 0.487 101 G N 2.671 111.484 108.800 0.022 0.000 2.795 101 G HA2 -0.125 3.835 3.960 0.000 0.000 0.664 101 G HA3 -0.125 3.835 3.960 0.000 0.000 0.664 101 G C -3.415 171.503 174.900 0.028 0.000 1.381 101 G CA -1.367 43.745 45.100 0.020 0.000 0.853 101 G HN 0.215 nan 8.290 nan 0.000 0.545 102 P HA 0.373 nan 4.420 nan 0.000 0.267 102 P C -0.027 177.295 177.300 0.038 0.000 1.205 102 P CA 0.167 63.297 63.100 0.051 0.000 0.765 102 P CB 0.619 32.352 31.700 0.057 0.000 0.828 103 R N 2.673 123.207 120.500 0.056 0.000 2.888 103 R HA 0.533 4.874 4.340 0.000 0.000 0.264 103 R C -0.086 176.159 176.300 -0.091 0.000 1.045 103 R CA -0.972 55.056 56.100 -0.120 0.000 0.962 103 R CB 1.485 31.547 30.300 -0.396 0.000 1.210 103 R HN 0.375 nan 8.270 nan 0.000 0.479 104 R N 1.342 121.722 120.500 -0.200 0.000 2.346 104 R HA 0.392 4.732 4.340 0.000 0.000 0.311 104 R C -0.786 175.367 176.300 -0.245 0.000 0.983 104 R CA -0.495 55.564 56.100 -0.069 0.000 0.880 104 R CB 0.675 30.955 30.300 -0.034 0.000 1.100 104 R HN 0.492 nan 8.270 nan 0.000 0.453 105 Y N 0.093 120.439 120.300 0.076 0.000 2.341 105 Y HA 0.307 4.857 4.550 0.000 0.000 0.338 105 Y C 0.347 176.231 175.900 -0.026 0.000 0.965 105 Y CA -0.494 57.614 58.100 0.013 0.000 1.108 105 Y CB 2.327 40.815 38.460 0.047 0.000 1.180 105 Y HN 0.345 nan 8.280 nan 0.000 0.458 106 T N 5.298 119.887 114.554 0.059 0.000 2.786 106 T HA 0.484 4.834 4.350 0.000 0.000 0.283 106 T C -0.532 174.158 174.700 -0.015 0.000 0.992 106 T CA -0.527 61.586 62.100 0.021 0.000 0.954 106 T CB 0.394 69.265 68.868 0.005 0.000 0.934 106 T HN 0.253 nan 8.240 nan 0.000 0.440 107 I N 3.435 123.987 120.570 -0.030 0.000 2.312 107 I HA 0.571 4.742 4.170 0.000 0.000 0.290 107 I C 0.425 176.518 176.117 -0.040 0.000 1.008 107 I CA -0.936 60.331 61.300 -0.056 0.000 1.226 107 I CB 0.502 38.468 38.000 -0.056 0.000 1.371 107 I HN 0.649 nan 8.210 nan 0.000 0.468 108 A N 5.570 128.372 122.820 -0.030 0.000 2.337 108 A HA 0.947 5.267 4.320 0.000 0.000 0.329 108 A C -0.433 177.144 177.584 -0.011 0.000 1.146 108 A CA -0.500 51.522 52.037 -0.025 0.000 0.800 108 A CB 1.549 20.540 19.000 -0.015 0.000 1.220 108 A HN 0.811 nan 8.150 nan 0.000 0.472 109 A N 1.176 123.984 122.820 -0.020 0.000 2.422 109 A HA 0.685 5.005 4.320 0.000 0.000 0.302 109 A C -1.455 176.136 177.584 0.012 0.000 1.041 109 A CA -0.411 51.630 52.037 0.006 0.000 0.708 109 A CB 1.308 20.285 19.000 -0.037 0.000 1.257 109 A HN 1.662 nan 8.150 nan 0.000 0.414 110 L N 2.851 124.118 121.223 0.073 0.000 2.325 110 L HA 0.732 5.072 4.340 0.000 0.000 0.281 110 L C -1.391 175.582 176.870 0.171 0.000 1.004 110 L CA -0.270 54.623 54.840 0.089 0.000 0.823 110 L CB 1.057 43.166 42.059 0.084 0.000 1.236 110 L HN 0.619 nan 8.230 nan 0.000 0.415 111 L N 4.346 125.687 121.223 0.198 0.000 2.329 111 L HA 0.720 5.061 4.340 0.000 0.000 0.279 111 L C -0.161 177.058 176.870 0.581 0.000 1.014 111 L CA -0.401 54.667 54.840 0.379 0.000 0.814 111 L CB 1.874 44.124 42.059 0.318 0.000 1.257 111 L HN 0.630 nan 8.230 nan 0.000 0.424 112 S N 1.749 117.761 115.700 0.519 0.000 2.599 112 S HA 0.448 4.919 4.470 0.000 0.000 0.287 112 S C -2.092 172.468 174.600 -0.066 0.000 1.105 112 S CA -0.977 57.369 58.200 0.242 0.000 0.899 112 S CB 2.425 65.705 63.200 0.133 0.000 1.100 112 S HN 0.355 nan 8.310 nan 0.000 0.482 113 P HA -0.051 nan 4.420 nan 0.000 0.216 113 P C 0.152 177.433 177.300 -0.032 0.000 1.150 113 P CA 1.407 64.107 63.100 -0.668 0.000 0.837 113 P CB 0.049 31.429 31.700 -0.534 0.000 0.786 114 Y N -2.159 118.114 120.300 -0.045 0.000 2.584 114 Y HA 0.388 4.938 4.550 0.000 0.000 0.254 114 Y C 0.702 176.715 175.900 0.188 0.000 1.177 114 Y CA -0.261 57.861 58.100 0.037 0.000 1.216 114 Y CB 0.850 39.233 38.460 -0.129 0.000 1.172 114 Y HN -0.157 nan 8.280 nan 0.000 0.529 115 S N -0.070 115.840 115.700 0.350 0.000 2.537 115 S HA 0.581 5.051 4.470 0.000 0.000 0.271 115 S C -1.713 173.031 174.600 0.241 0.000 1.148 115 S CA -0.518 57.815 58.200 0.221 0.000 0.868 115 S CB 0.845 64.113 63.200 0.113 0.000 1.115 115 S HN 0.219 nan 8.310 nan 0.000 0.461 116 Y N -0.050 120.274 120.300 0.039 0.000 2.625 116 Y HA 0.849 5.399 4.550 0.001 0.000 0.338 116 Y C -0.612 175.296 175.900 0.013 0.000 1.123 116 Y CA -0.967 57.153 58.100 0.033 0.000 1.046 116 Y CB 1.106 39.568 38.460 0.003 0.000 1.299 116 Y HN 0.535 nan 8.280 nan 0.000 0.464 117 S N 0.687 116.515 115.700 0.212 0.000 2.542 117 S HA 0.768 5.238 4.470 0.000 0.000 0.293 117 S C -1.261 173.448 174.600 0.182 0.000 1.089 117 S CA -0.257 58.014 58.200 0.117 0.000 0.961 117 S CB 1.823 65.063 63.200 0.068 0.000 1.062 117 S HN 1.014 nan 8.310 nan 0.000 0.483 118 T N 1.732 116.369 114.554 0.137 0.000 2.909 118 T HA 0.716 5.066 4.350 0.000 0.000 0.299 118 T C -1.077 173.656 174.700 0.054 0.000 1.073 118 T CA -0.260 61.902 62.100 0.104 0.000 0.999 118 T CB 1.850 70.797 68.868 0.132 0.000 1.098 118 T HN 0.678 nan 8.240 nan 0.000 0.477 119 T N 1.287 115.857 114.554 0.026 0.000 2.868 119 T HA 0.773 5.123 4.350 0.000 0.000 0.306 119 T C -1.691 172.997 174.700 -0.020 0.000 1.224 119 T CA -0.276 61.828 62.100 0.006 0.000 1.012 119 T CB 1.357 70.229 68.868 0.007 0.000 1.221 119 T HN 0.954 nan 8.240 nan 0.000 0.499 120 A N 2.134 124.936 122.820 -0.031 0.000 2.355 120 A HA 0.794 5.115 4.320 0.000 0.000 0.317 120 A C -1.118 176.443 177.584 -0.039 0.000 1.094 120 A CA -0.539 51.464 52.037 -0.056 0.000 0.764 120 A CB 1.491 20.436 19.000 -0.092 0.000 1.230 120 A HN 0.714 nan 8.150 nan 0.000 0.448 121 V N 2.691 122.580 119.914 -0.042 0.000 2.409 121 V HA 0.485 4.605 4.120 0.000 0.000 0.291 121 V C -0.556 175.485 176.094 -0.089 0.000 1.020 121 V CA -0.467 61.804 62.300 -0.049 0.000 0.848 121 V CB 1.410 33.211 31.823 -0.036 0.000 0.990 121 V HN 0.638 nan 8.190 nan 0.000 0.430 122 V N 4.657 124.497 119.914 -0.123 0.000 2.407 122 V HA 0.672 4.792 4.120 0.000 0.000 0.291 122 V C 0.245 176.221 176.094 -0.196 0.000 1.018 122 V CA -0.279 61.869 62.300 -0.253 0.000 0.842 122 V CB 1.963 33.633 31.823 -0.255 0.000 0.996 122 V HN 1.030 nan 8.190 nan 0.000 0.426 123 T N 1.215 115.642 114.554 -0.210 0.000 2.926 123 T HA 0.663 5.013 4.350 0.000 0.000 0.289 123 T C -0.541 174.081 174.700 -0.131 0.000 1.054 123 T CA -0.774 61.248 62.100 -0.130 0.000 1.015 123 T CB 2.527 71.343 68.868 -0.086 0.000 1.167 123 T HN 0.465 nan 8.240 nan 0.000 0.526 124 N N 0.000 118.651 118.700 -0.081 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.014 53.050 -0.061 0.000 0.885 124 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667