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 1iii_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPCSYSTT 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 0.000 174.975 174.990 -0.025 0.000 1.270 10 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 10 C CB 0.000 27.732 27.740 -0.014 0.000 2.134 11 P HA 0.192 nan 4.420 nan 0.000 0.245 11 P C -0.240 176.975 177.300 -0.141 0.000 1.206 11 P CA 0.374 63.456 63.100 -0.030 0.000 0.781 11 P CB 0.225 31.963 31.700 0.063 0.000 0.994 12 L N -0.147 120.910 121.223 -0.278 0.000 2.409 12 L HA 0.623 4.963 4.340 -0.000 0.000 0.272 12 L C -1.038 175.721 176.870 -0.186 0.000 0.980 12 L CA -0.771 53.889 54.840 -0.301 0.000 0.826 12 L CB 2.158 43.856 42.059 -0.602 0.000 1.268 12 L HN -0.226 nan 8.230 nan 0.000 0.407 13 M N 4.688 124.199 119.600 -0.149 0.000 2.501 13 M HA 0.685 5.165 4.480 -0.000 0.000 0.293 13 M C -1.912 174.287 176.300 -0.169 0.000 1.192 13 M CA -0.706 54.480 55.300 -0.190 0.000 0.886 13 M CB 2.381 34.860 32.600 -0.202 0.000 1.710 13 M HN 0.397 nan 8.290 nan 0.000 0.457 14 V N 3.072 122.866 119.914 -0.199 0.000 2.656 14 V HA 0.573 4.693 4.120 -0.000 0.000 0.307 14 V C -1.047 174.947 176.094 -0.167 0.000 1.051 14 V CA -0.735 61.474 62.300 -0.152 0.000 0.893 14 V CB 2.219 33.967 31.823 -0.124 0.000 0.999 14 V HN 0.815 nan 8.190 nan 0.000 0.426 15 K N 3.439 123.762 120.400 -0.129 0.000 2.471 15 K HA 0.778 5.098 4.320 -0.000 0.000 0.252 15 K C -1.796 174.744 176.600 -0.099 0.000 0.938 15 K CA -0.376 55.843 56.287 -0.113 0.000 0.796 15 K CB 2.070 34.515 32.500 -0.091 0.000 1.161 15 K HN 0.431 nan 8.250 nan 0.000 0.425 16 V N 5.725 125.572 119.914 -0.112 0.000 2.487 16 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 16 V C -0.644 175.375 176.094 -0.124 0.000 1.028 16 V CA -0.830 61.390 62.300 -0.133 0.000 0.860 16 V CB 1.359 33.062 31.823 -0.200 0.000 0.991 16 V HN 0.695 nan 8.190 nan 0.000 0.427 17 L N 3.127 124.296 121.223 -0.090 0.000 2.333 17 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 17 L C -0.720 176.133 176.870 -0.029 0.000 1.010 17 L CA -0.591 54.220 54.840 -0.048 0.000 0.818 17 L CB 2.198 44.254 42.059 -0.005 0.000 1.306 17 L HN 0.557 nan 8.230 nan 0.000 0.430 18 D N 0.965 121.378 120.400 0.021 0.000 2.414 18 D HA 0.377 5.017 4.640 -0.000 0.000 0.232 18 D C 0.384 176.793 176.300 0.183 0.000 1.070 18 D CA -0.357 53.718 54.000 0.126 0.000 0.839 18 D CB 2.245 43.134 40.800 0.148 0.000 1.079 18 D HN 0.596 nan 8.370 nan 0.000 0.521 19 A N 3.327 126.292 122.820 0.242 0.000 2.119 19 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 19 A C 1.937 179.629 177.584 0.180 0.000 1.152 19 A CA 0.654 52.800 52.037 0.181 0.000 0.708 19 A CB 0.065 19.163 19.000 0.163 0.000 0.805 19 A HN 0.483 nan 8.150 nan 0.000 0.460 20 V N -0.489 119.587 119.914 0.270 0.000 2.379 20 V HA -0.109 4.011 4.120 -0.000 0.000 0.243 20 V C 2.361 178.556 176.094 0.170 0.000 1.035 20 V CA 1.948 64.377 62.300 0.216 0.000 1.035 20 V CB -0.559 31.443 31.823 0.299 0.000 0.673 20 V HN 0.508 nan 8.190 nan 0.000 0.457 21 R N -0.029 120.584 120.500 0.188 0.000 2.312 21 R HA 0.320 4.660 4.340 -0.000 0.000 0.205 21 R C 1.263 177.621 176.300 0.097 0.000 0.904 21 R CA 0.610 56.787 56.100 0.128 0.000 1.052 21 R CB 0.358 30.735 30.300 0.128 0.000 1.014 21 R HN 0.527 nan 8.270 nan 0.000 0.503 22 G N 1.730 110.591 108.800 0.101 0.000 2.333 22 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.296 22 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.296 22 G C -0.216 174.719 174.900 0.058 0.000 1.059 22 G CA 0.540 45.683 45.100 0.072 0.000 1.050 22 G HN 0.436 nan 8.290 nan 0.000 0.508 23 S N -1.508 114.229 115.700 0.062 0.000 2.625 23 S HA 0.879 5.349 4.470 -0.000 0.000 0.271 23 S C -3.235 171.383 174.600 0.030 0.000 1.161 23 S CA -1.340 56.887 58.200 0.045 0.000 0.820 23 S CB 2.758 65.991 63.200 0.054 0.000 1.137 23 S HN 0.143 nan 8.310 nan 0.000 0.470 24 P HA 0.407 nan 4.420 nan 0.000 0.271 24 P C -0.991 176.290 177.300 -0.031 0.000 1.218 24 P CA -0.188 62.902 63.100 -0.017 0.000 0.780 24 P CB 0.302 31.994 31.700 -0.013 0.000 0.901 25 A N 4.016 126.763 122.820 -0.122 0.000 2.343 25 A HA 0.401 4.721 4.320 -0.000 0.000 0.305 25 A C 0.132 177.626 177.584 -0.151 0.000 1.308 25 A CA -0.456 51.428 52.037 -0.255 0.000 0.949 25 A CB -0.877 17.721 19.000 -0.670 0.000 1.148 25 A HN 0.455 nan 8.150 nan 0.000 0.545 26 I N 1.935 122.513 120.570 0.014 0.000 2.440 26 I HA 0.206 4.376 4.170 -0.000 0.000 0.294 26 I C 0.837 176.982 176.117 0.046 0.000 0.995 26 I CA -0.373 60.938 61.300 0.019 0.000 1.306 26 I CB 0.956 38.976 38.000 0.034 0.000 1.407 26 I HN 0.798 nan 8.210 nan 0.000 0.501 27 N N 2.804 121.507 118.700 0.005 0.000 2.754 27 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 27 N C -0.968 174.551 175.510 0.015 0.000 1.093 27 N CA 0.326 53.382 53.050 0.009 0.000 0.699 27 N CB -0.730 37.770 38.487 0.022 0.000 1.016 27 N HN 0.317 nan 8.380 nan 0.000 0.552 28 V N 0.474 120.366 119.914 -0.037 0.000 2.461 28 V HA 0.647 4.767 4.120 -0.000 0.000 0.275 28 V C 1.053 177.113 176.094 -0.057 0.000 1.047 28 V CA -0.362 61.899 62.300 -0.064 0.000 0.955 28 V CB 1.206 32.902 31.823 -0.212 0.000 0.988 28 V HN 0.412 nan 8.190 nan 0.000 0.471 29 A N 5.369 128.180 122.820 -0.015 0.000 2.440 29 A HA 0.608 4.928 4.320 -0.000 0.000 0.251 29 A C -0.378 177.199 177.584 -0.012 0.000 1.089 29 A CA -0.159 51.871 52.037 -0.012 0.000 0.779 29 A CB 0.414 19.460 19.000 0.076 0.000 1.022 29 A HN 0.712 nan 8.150 nan 0.000 0.492 30 V N 4.793 124.645 119.914 -0.103 0.000 2.577 30 V HA 0.359 4.479 4.120 -0.000 0.000 0.303 30 V C -0.587 175.375 176.094 -0.221 0.000 1.042 30 V CA -0.553 61.696 62.300 -0.086 0.000 0.872 30 V CB 1.561 33.320 31.823 -0.106 0.000 0.998 30 V HN 0.972 nan 8.190 nan 0.000 0.423 31 H N 3.028 122.030 119.070 -0.114 0.000 2.489 31 H HA 0.655 5.211 4.556 0.000 0.000 0.343 31 H C -1.075 174.077 175.328 -0.294 0.000 1.086 31 H CA -0.552 55.347 56.048 -0.248 0.000 1.198 31 H CB 2.618 32.211 29.762 -0.281 0.000 1.490 31 H HN 0.405 nan 8.280 nan 0.000 0.504 32 V N 4.449 124.202 119.914 -0.268 0.000 2.513 32 V HA 0.362 4.482 4.120 -0.000 0.000 0.299 32 V C -0.542 175.393 176.094 -0.264 0.000 1.035 32 V CA -0.622 61.622 62.300 -0.093 0.000 0.889 32 V CB 1.173 33.083 31.823 0.146 0.000 0.988 32 V HN 0.499 nan 8.190 nan 0.000 0.440 33 F N 2.418 122.452 119.950 0.141 0.000 2.577 33 F HA 0.708 5.235 4.527 0.000 0.000 0.318 33 F C 0.141 176.027 175.800 0.143 0.000 1.065 33 F CA -0.792 57.316 58.000 0.180 0.000 0.929 33 F CB 2.018 41.078 39.000 0.100 0.000 1.237 33 F HN 0.291 nan 8.300 nan 0.000 0.468 34 R N 1.738 122.405 120.500 0.280 0.000 2.562 34 R HA 0.356 4.696 4.340 -0.000 0.000 0.298 34 R C -0.835 175.461 176.300 -0.007 0.000 0.961 34 R CA -0.889 55.102 56.100 -0.181 0.000 0.881 34 R CB 1.534 31.541 30.300 -0.488 0.000 1.159 34 R HN 0.656 nan 8.270 nan 0.000 0.450 35 K N 2.443 122.702 120.400 -0.235 0.000 2.383 35 K HA 0.190 4.510 4.320 -0.000 0.000 0.286 35 K C -0.653 175.741 176.600 -0.342 0.000 1.051 35 K CA -0.016 55.963 56.287 -0.514 0.000 0.974 35 K CB 1.015 33.104 32.500 -0.685 0.000 0.968 35 K HN 0.646 nan 8.250 nan 0.000 0.475 36 A N 3.108 125.754 122.820 -0.290 0.000 2.286 36 A HA 0.435 4.755 4.320 -0.000 0.000 0.286 36 A C 1.142 178.610 177.584 -0.193 0.000 1.097 36 A CA 0.219 52.145 52.037 -0.184 0.000 0.821 36 A CB 0.894 19.824 19.000 -0.117 0.000 1.076 36 A HN 0.903 nan 8.150 nan 0.000 0.490 37 A N 0.673 123.412 122.820 -0.136 0.000 1.997 37 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 37 A C 1.278 178.788 177.584 -0.124 0.000 1.172 37 A CA 2.309 54.275 52.037 -0.119 0.000 0.645 37 A CB -0.693 18.258 19.000 -0.083 0.000 0.813 37 A HN 0.904 nan 8.150 nan 0.000 0.454 38 D N -2.313 118.012 120.400 -0.125 0.000 2.325 38 D HA 0.175 4.815 4.640 -0.000 0.000 0.225 38 D C -0.150 176.053 176.300 -0.162 0.000 1.096 38 D CA 0.548 54.477 54.000 -0.118 0.000 0.844 38 D CB -0.417 40.330 40.800 -0.088 0.000 0.925 38 D HN 0.362 nan 8.370 nan 0.000 0.513 39 D N -0.854 119.407 120.400 -0.232 0.000 3.077 39 D HA -0.160 4.480 4.640 -0.000 0.000 0.212 39 D C -0.248 175.795 176.300 -0.429 0.000 1.125 39 D CA 1.576 55.377 54.000 -0.332 0.000 0.970 39 D CB -1.617 39.038 40.800 -0.243 0.000 1.110 39 D HN 0.580 nan 8.370 nan 0.000 0.419 40 T N -3.536 110.814 114.554 -0.341 0.000 2.902 40 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 40 T C 0.053 174.530 174.700 -0.372 0.000 0.992 40 T CA -0.728 61.189 62.100 -0.304 0.000 1.015 40 T CB 1.025 69.820 68.868 -0.122 0.000 1.044 40 T HN 0.197 nan 8.240 nan 0.000 0.520 41 W N 1.158 122.398 121.300 -0.100 0.000 2.332 41 W HA 0.413 5.073 4.660 -0.000 0.000 0.306 41 W C 0.575 177.130 176.519 0.060 0.000 1.149 41 W CA -0.675 56.613 57.345 -0.095 0.000 1.271 41 W CB 0.654 29.910 29.460 -0.340 0.000 1.243 41 W HN 0.805 nan 8.180 nan 0.000 0.459 42 E N 5.924 126.359 120.200 0.391 0.000 2.156 42 E HA 0.331 4.681 4.350 -0.000 0.000 0.279 42 E C -2.251 174.637 176.600 0.480 0.000 0.965 42 E CA -2.483 54.124 56.400 0.346 0.000 0.789 42 E CB 1.191 31.003 29.700 0.186 0.000 1.098 42 E HN 0.019 nan 8.360 nan 0.000 0.397 43 P HA -0.048 nan 4.420 nan 0.000 0.264 43 P C -1.032 176.384 177.300 0.193 0.000 1.183 43 P CA 0.401 63.604 63.100 0.172 0.000 0.763 43 P CB 0.291 32.062 31.700 0.118 0.000 0.807 44 F N 2.734 122.644 119.950 -0.066 0.000 2.577 44 F HA 0.581 5.108 4.527 -0.000 0.000 0.282 44 F C -0.087 175.700 175.800 -0.021 0.000 0.957 44 F CA 0.541 58.554 58.000 0.021 0.000 1.168 44 F CB 0.463 39.541 39.000 0.131 0.000 0.958 44 F HN 0.393 nan 8.300 nan 0.000 0.702 45 A N -0.139 122.642 122.820 -0.065 0.000 2.597 45 A HA 0.668 4.988 4.320 -0.000 0.000 0.292 45 A C -1.120 176.355 177.584 -0.182 0.000 1.057 45 A CA 0.099 52.037 52.037 -0.166 0.000 0.674 45 A CB 0.651 19.564 19.000 -0.145 0.000 1.278 45 A HN 0.527 nan 8.150 nan 0.000 0.416 46 S N -0.583 114.985 115.700 -0.221 0.000 2.625 46 S HA 0.996 5.466 4.470 -0.000 0.000 0.271 46 S C -0.181 174.263 174.600 -0.260 0.000 1.161 46 S CA -0.095 57.905 58.200 -0.334 0.000 0.820 46 S CB 1.225 64.094 63.200 -0.551 0.000 1.137 46 S HN 2.702 nan 8.310 nan 0.000 0.470 47 G N 0.186 108.816 108.800 -0.283 0.000 2.342 47 G HA2 0.518 4.478 3.960 -0.000 0.000 0.297 47 G HA3 0.518 4.478 3.960 -0.000 0.000 0.297 47 G C -2.390 172.413 174.900 -0.160 0.000 1.313 47 G CA -0.907 44.084 45.100 -0.182 0.000 0.830 47 G HN 0.681 nan 8.290 nan 0.000 0.506 48 K N 0.623 120.960 120.400 -0.105 0.000 2.316 48 K HA 0.583 4.903 4.320 -0.000 0.000 0.251 48 K C 0.122 176.681 176.600 -0.067 0.000 0.934 48 K CA -0.605 55.634 56.287 -0.079 0.000 0.802 48 K CB 2.044 34.513 32.500 -0.052 0.000 1.171 48 K HN 0.838 nan 8.250 nan 0.000 0.426 49 T N -0.698 113.813 114.554 -0.072 0.000 2.932 49 T HA 0.066 4.416 4.350 -0.000 0.000 0.312 49 T C 0.833 175.511 174.700 -0.038 0.000 1.071 49 T CA -0.597 61.463 62.100 -0.068 0.000 1.128 49 T CB 0.733 69.544 68.868 -0.095 0.000 0.984 49 T HN 0.570 nan 8.240 nan 0.000 0.549 50 S N 1.336 117.024 115.700 -0.019 0.000 2.646 50 S HA 0.208 4.678 4.470 -0.000 0.000 0.273 50 S C 1.296 175.894 174.600 -0.003 0.000 1.168 50 S CA -0.382 57.817 58.200 -0.002 0.000 1.013 50 S CB 0.456 63.670 63.200 0.023 0.000 1.098 50 S HN 0.905 nan 8.310 nan 0.000 0.544 51 E N 0.009 120.210 120.200 0.003 0.000 2.463 51 E HA -0.105 4.245 4.350 -0.000 0.000 0.201 51 E C 1.331 177.934 176.600 0.005 0.000 1.045 51 E CA 1.138 57.541 56.400 0.004 0.000 0.872 51 E CB -0.377 29.325 29.700 0.004 0.000 0.797 51 E HN 0.626 nan 8.360 nan 0.000 0.538 52 S N -0.522 115.184 115.700 0.010 0.000 2.540 52 S HA 0.321 4.791 4.470 -0.000 0.000 0.218 52 S C 1.552 176.149 174.600 -0.004 0.000 0.977 52 S CA 0.058 58.265 58.200 0.012 0.000 0.918 52 S CB 0.367 63.587 63.200 0.035 0.000 0.806 52 S HN 0.536 nan 8.310 nan 0.000 0.496 53 G N 0.733 109.520 108.800 -0.021 0.000 2.153 53 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 53 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 53 G C -0.294 174.563 174.900 -0.072 0.000 0.994 53 G CA 0.402 45.467 45.100 -0.057 0.000 0.698 53 G HN 0.636 nan 8.290 nan 0.000 0.521 54 E N -1.148 119.024 120.200 -0.047 0.000 2.221 54 E HA 0.697 5.047 4.350 -0.000 0.000 0.268 54 E C -0.861 175.675 176.600 -0.107 0.000 0.933 54 E CA -1.109 55.228 56.400 -0.105 0.000 0.809 54 E CB 2.157 31.824 29.700 -0.055 0.000 1.190 54 E HN 0.163 nan 8.360 nan 0.000 0.406 55 L N 3.091 124.171 121.223 -0.237 0.000 2.427 55 L HA 0.277 4.617 4.340 -0.000 0.000 0.264 55 L C -1.237 175.476 176.870 -0.262 0.000 0.989 55 L CA -0.242 54.496 54.840 -0.170 0.000 0.865 55 L CB 0.502 42.477 42.059 -0.141 0.000 1.209 55 L HN 0.562 nan 8.230 nan 0.000 0.430 56 H N 2.970 122.002 119.070 -0.064 0.000 2.559 56 H HA 0.541 5.097 4.556 0.000 0.000 0.343 56 H C 0.716 176.003 175.328 -0.068 0.000 1.209 56 H CA -0.147 55.864 56.048 -0.062 0.000 1.287 56 H CB 1.767 31.498 29.762 -0.051 0.000 1.650 56 H HN 0.755 nan 8.280 nan 0.000 0.567 57 G N 1.014 109.851 108.800 0.062 0.000 2.176 57 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 57 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 57 G C 0.978 175.851 174.900 -0.045 0.000 1.024 57 G CA 0.525 45.627 45.100 0.002 0.000 0.755 57 G HN 0.548 nan 8.290 nan 0.000 0.507 58 L N -1.195 119.988 121.223 -0.067 0.000 2.141 58 L HA 0.193 4.533 4.340 -0.000 0.000 0.209 58 L C 1.711 178.521 176.870 -0.101 0.000 1.094 58 L CA 1.958 56.745 54.840 -0.088 0.000 0.763 58 L CB 0.014 42.022 42.059 -0.085 0.000 0.908 58 L HN 0.517 nan 8.230 nan 0.000 0.437 59 T N -2.448 112.057 114.554 -0.081 0.000 2.665 59 T HA 0.390 4.740 4.350 -0.000 0.000 0.303 59 T C -0.986 173.705 174.700 -0.016 0.000 1.334 59 T CA -0.125 61.944 62.100 -0.052 0.000 1.011 59 T CB 1.536 70.451 68.868 0.079 0.000 1.573 59 T HN 0.133 nan 8.240 nan 0.000 0.492 60 T N -0.980 113.605 114.554 0.050 0.000 2.907 60 T HA 0.564 4.914 4.350 -0.000 0.000 0.290 60 T C 0.898 175.685 174.700 0.145 0.000 1.066 60 T CA -0.644 61.497 62.100 0.067 0.000 1.012 60 T CB 1.699 70.598 68.868 0.052 0.000 1.184 60 T HN 0.627 nan 8.240 nan 0.000 0.522 61 E N 0.182 120.459 120.200 0.128 0.000 2.097 61 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 61 E C 1.904 178.610 176.600 0.175 0.000 1.000 61 E CA 1.398 57.899 56.400 0.168 0.000 0.804 61 E CB 0.062 29.831 29.700 0.115 0.000 0.740 61 E HN 0.622 nan 8.360 nan 0.000 0.454 62 E N 0.508 120.788 120.200 0.134 0.000 2.077 62 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 62 E C 1.891 178.585 176.600 0.156 0.000 0.989 62 E CA 0.885 57.356 56.400 0.118 0.000 0.800 62 E CB -0.013 29.738 29.700 0.083 0.000 0.746 62 E HN 0.280 nan 8.360 nan 0.000 0.452 63 E N -0.159 120.162 120.200 0.203 0.000 2.318 63 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 63 E C 0.445 177.314 176.600 0.448 0.000 0.998 63 E CA -0.073 56.495 56.400 0.280 0.000 0.859 63 E CB -0.137 29.704 29.700 0.234 0.000 0.812 63 E HN 0.074 nan 8.360 nan 0.000 0.492 64 F N 3.231 123.319 119.950 0.231 0.000 2.626 64 F HA 0.090 4.617 4.527 -0.000 0.000 0.353 64 F C 0.336 176.201 175.800 0.108 0.000 1.230 64 F CA -1.200 56.902 58.000 0.170 0.000 1.298 64 F CB -0.367 38.679 39.000 0.076 0.000 1.670 64 F HN -0.331 nan 8.300 nan 0.000 0.633 65 V N 0.503 120.400 119.914 -0.029 0.000 3.036 65 V HA 0.379 4.499 4.120 -0.000 0.000 0.308 65 V C 0.438 176.415 176.094 -0.194 0.000 1.070 65 V CA -1.136 61.111 62.300 -0.087 0.000 1.056 65 V CB 0.754 32.578 31.823 0.003 0.000 1.084 65 V HN 0.433 nan 8.190 nan 0.000 0.471 66 E N 1.162 121.283 120.200 -0.131 0.000 2.481 66 E HA 0.447 4.797 4.350 -0.000 0.000 0.263 66 E C 0.396 176.941 176.600 -0.093 0.000 0.992 66 E CA 1.060 57.394 56.400 -0.109 0.000 0.938 66 E CB 0.455 30.123 29.700 -0.054 0.000 0.933 66 E HN 1.222 nan 8.360 nan 0.000 0.453 67 G N 1.594 110.347 108.800 -0.078 0.000 2.327 67 G HA2 0.211 4.171 3.960 -0.000 0.000 0.291 67 G HA3 0.211 4.171 3.960 -0.000 0.000 0.291 67 G C -1.423 173.366 174.900 -0.185 0.000 1.290 67 G CA -1.052 43.941 45.100 -0.178 0.000 0.857 67 G HN 0.389 nan 8.290 nan 0.000 0.520 68 I N 0.743 121.112 120.570 -0.334 0.000 2.354 68 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 68 I C -0.992 174.900 176.117 -0.375 0.000 0.989 68 I CA -0.652 60.510 61.300 -0.230 0.000 1.188 68 I CB 1.498 39.424 38.000 -0.123 0.000 1.342 68 I HN 0.399 nan 8.210 nan 0.000 0.457 69 Y N 4.702 124.766 120.300 -0.393 0.000 2.485 69 Y HA 0.506 5.056 4.550 0.000 0.000 0.345 69 Y C -0.084 175.606 175.900 -0.350 0.000 0.998 69 Y CA -0.904 56.967 58.100 -0.382 0.000 1.059 69 Y CB 1.964 40.014 38.460 -0.683 0.000 1.234 69 Y HN 0.385 nan 8.280 nan 0.000 0.461 70 K N 1.704 122.043 120.400 -0.102 0.000 2.345 70 K HA 0.740 5.059 4.320 -0.000 0.000 0.255 70 K C -2.059 174.551 176.600 0.016 0.000 0.934 70 K CA -0.612 55.523 56.287 -0.253 0.000 0.801 70 K CB 1.390 33.289 32.500 -1.001 0.000 1.137 70 K HN 0.525 nan 8.250 nan 0.000 0.424 71 V N 3.743 123.705 119.914 0.080 0.000 2.384 71 V HA 0.295 4.415 4.120 -0.000 0.000 0.287 71 V C -0.550 175.561 176.094 0.028 0.000 1.020 71 V CA -0.679 61.681 62.300 0.099 0.000 0.850 71 V CB 1.260 33.168 31.823 0.142 0.000 0.987 71 V HN 0.834 nan 8.190 nan 0.000 0.436 72 E N 4.720 124.942 120.200 0.036 0.000 2.145 72 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 72 E C -1.241 175.353 176.600 -0.010 0.000 0.906 72 E CA -0.569 55.809 56.400 -0.036 0.000 0.761 72 E CB 1.381 31.056 29.700 -0.041 0.000 1.116 72 E HN 0.652 nan 8.360 nan 0.000 0.408 73 I N 3.614 124.154 120.570 -0.049 0.000 2.355 73 I HA 0.140 4.310 4.170 -0.000 0.000 0.288 73 I C -0.260 175.859 176.117 0.003 0.000 0.999 73 I CA -0.769 60.504 61.300 -0.044 0.000 1.163 73 I CB 1.424 39.357 38.000 -0.112 0.000 1.316 73 I HN 0.482 nan 8.210 nan 0.000 0.454 74 D N 4.928 125.353 120.400 0.043 0.000 2.545 74 D HA -0.001 4.639 4.640 -0.000 0.000 0.227 74 D C 1.490 177.834 176.300 0.074 0.000 1.150 74 D CA -0.023 54.032 54.000 0.092 0.000 1.046 74 D CB 0.547 41.411 40.800 0.105 0.000 1.098 74 D HN 0.671 nan 8.370 nan 0.000 0.502 75 T N -0.233 114.373 114.554 0.087 0.000 2.951 75 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 75 T C 1.787 176.631 174.700 0.239 0.000 1.073 75 T CA 0.660 62.825 62.100 0.109 0.000 1.134 75 T CB 0.018 68.993 68.868 0.178 0.000 0.884 75 T HN 0.256 nan 8.240 nan 0.000 0.479 76 K N 1.159 121.702 120.400 0.237 0.000 2.009 76 K HA -0.092 4.228 4.320 -0.000 0.000 0.210 76 K C 2.574 179.291 176.600 0.194 0.000 1.049 76 K CA 1.589 58.023 56.287 0.244 0.000 0.929 76 K CB -0.356 32.237 32.500 0.155 0.000 0.714 76 K HN 0.340 nan 8.250 nan 0.000 0.440 77 S N 0.027 115.808 115.700 0.135 0.000 2.399 77 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 77 S C 1.567 176.208 174.600 0.068 0.000 1.022 77 S CA 1.208 59.464 58.200 0.093 0.000 0.983 77 S CB -0.430 62.817 63.200 0.079 0.000 0.803 77 S HN 0.407 nan 8.310 nan 0.000 0.480 78 Y N 0.810 121.054 120.300 -0.093 0.000 2.114 78 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 78 Y C 1.848 177.597 175.900 -0.251 0.000 1.143 78 Y CA 1.335 59.282 58.100 -0.254 0.000 1.135 78 Y CB -0.541 37.641 38.460 -0.464 0.000 0.980 78 Y HN 0.278 nan 8.280 nan 0.000 0.499 79 W N 0.728 122.071 121.300 0.071 0.000 2.388 79 W HA -0.104 4.556 4.660 -0.000 0.000 0.294 79 W C 2.400 178.888 176.519 -0.051 0.000 1.212 79 W CA 1.101 58.438 57.345 -0.012 0.000 1.271 79 W CB -0.186 29.337 29.460 0.104 0.000 1.126 79 W HN -0.103 nan 8.180 nan 0.000 0.535 80 K N 0.235 120.741 120.400 0.177 0.000 2.063 80 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 80 K C 2.234 178.848 176.600 0.023 0.000 1.048 80 K CA 1.484 57.828 56.287 0.095 0.000 0.928 80 K CB -0.540 32.008 32.500 0.079 0.000 0.713 80 K HN 0.127 nan 8.250 nan 0.000 0.442 81 A N 0.985 123.777 122.820 -0.047 0.000 2.019 81 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 81 A C 1.857 179.383 177.584 -0.098 0.000 1.164 81 A CA 1.178 53.162 52.037 -0.089 0.000 0.644 81 A CB -0.354 18.558 19.000 -0.147 0.000 0.805 81 A HN 0.190 nan 8.150 nan 0.000 0.449 82 L N -1.375 119.784 121.223 -0.107 0.000 2.592 82 L HA 0.225 4.565 4.340 -0.000 0.000 0.227 82 L C 1.526 178.416 176.870 0.034 0.000 1.127 82 L CA 0.431 55.239 54.840 -0.052 0.000 0.884 82 L CB -0.143 41.884 42.059 -0.053 0.000 1.065 82 L HN 0.543 nan 8.230 nan 0.000 0.457 83 G N 1.425 110.252 108.800 0.045 0.000 2.176 83 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 83 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 83 G C 0.012 174.955 174.900 0.071 0.000 1.024 83 G CA 0.012 45.142 45.100 0.051 0.000 0.755 83 G HN 0.329 nan 8.290 nan 0.000 0.507 84 I N 0.717 121.362 120.570 0.124 0.000 2.406 84 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 84 I C 0.672 176.841 176.117 0.087 0.000 0.999 84 I CA -0.779 60.578 61.300 0.096 0.000 1.124 84 I CB 2.046 40.115 38.000 0.116 0.000 1.289 84 I HN 0.110 nan 8.210 nan 0.000 0.441 85 S N 7.968 123.682 115.700 0.023 0.000 2.465 85 S HA 0.346 4.816 4.470 -0.000 0.000 0.280 85 S C -2.098 172.494 174.600 -0.013 0.000 1.232 85 S CA -0.961 57.253 58.200 0.024 0.000 1.066 85 S CB 0.126 63.332 63.200 0.009 0.000 0.929 85 S HN 0.400 nan 8.310 nan 0.000 0.494 86 P HA 0.311 nan 4.420 nan 0.000 0.287 86 P C 0.181 177.525 177.300 0.074 0.000 1.279 86 P CA -0.754 62.359 63.100 0.022 0.000 0.867 86 P CB 0.934 32.753 31.700 0.198 0.000 1.127 87 F N 1.074 120.967 119.950 -0.095 0.000 2.179 87 F HA 0.080 4.607 4.527 -0.000 0.000 0.292 87 F C 0.800 176.468 175.800 -0.220 0.000 1.089 87 F CA 0.869 58.740 58.000 -0.215 0.000 1.295 87 F CB -0.532 38.227 39.000 -0.402 0.000 1.041 87 F HN 0.300 nan 8.300 nan 0.000 0.487 88 H N 0.661 119.809 119.070 0.132 0.000 2.562 88 H HA 0.162 4.718 4.556 0.000 0.000 0.352 88 H C 1.215 176.516 175.328 -0.046 0.000 1.125 88 H CA -0.143 55.919 56.048 0.023 0.000 1.379 88 H CB 0.662 30.588 29.762 0.274 0.000 1.464 88 H HN 0.070 nan 8.280 nan 0.000 0.563 89 E N 1.681 121.832 120.200 -0.080 0.000 2.072 89 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 89 E C 0.345 176.896 176.600 -0.082 0.000 0.985 89 E CA 1.230 57.529 56.400 -0.169 0.000 0.801 89 E CB 0.099 29.570 29.700 -0.382 0.000 0.750 89 E HN 0.808 nan 8.360 nan 0.000 0.452 90 H N -3.492 115.636 119.070 0.096 0.000 2.917 90 H HA 0.649 5.205 4.556 0.000 0.000 0.299 90 H C -1.334 173.951 175.328 -0.073 0.000 1.418 90 H CA -0.849 55.212 56.048 0.022 0.000 1.138 90 H CB 0.932 30.693 29.762 -0.001 0.000 1.830 90 H HN -0.036 nan 8.280 nan 0.000 0.514 91 A N 1.066 123.862 122.820 -0.040 0.000 2.304 91 A HA 0.478 4.798 4.320 -0.000 0.000 0.323 91 A C -0.468 177.049 177.584 -0.111 0.000 1.195 91 A CA -0.637 51.153 52.037 -0.412 0.000 0.826 91 A CB 0.989 19.414 19.000 -0.959 0.000 1.184 91 A HN 0.637 nan 8.150 nan 0.000 0.496 92 E N 0.943 121.148 120.200 0.008 0.000 2.222 92 E HA 0.550 4.900 4.350 -0.000 0.000 0.267 92 E C -1.475 175.166 176.600 0.069 0.000 0.884 92 E CA -0.708 55.704 56.400 0.020 0.000 0.764 92 E CB 2.419 32.144 29.700 0.042 0.000 1.169 92 E HN 0.372 nan 8.360 nan 0.000 0.413 93 V N 3.218 123.172 119.914 0.067 0.000 2.443 93 V HA 0.331 4.451 4.120 -0.000 0.000 0.293 93 V C -0.594 175.625 176.094 0.209 0.000 1.021 93 V CA -0.805 61.587 62.300 0.153 0.000 0.848 93 V CB 1.672 33.585 31.823 0.152 0.000 0.998 93 V HN 0.398 nan 8.190 nan 0.000 0.424 94 V N 6.487 126.535 119.914 0.223 0.000 2.487 94 V HA 0.747 4.867 4.120 -0.000 0.000 0.298 94 V C -0.540 175.749 176.094 0.324 0.000 1.028 94 V CA -0.512 61.904 62.300 0.194 0.000 0.860 94 V CB 1.300 33.206 31.823 0.138 0.000 0.991 94 V HN 0.836 nan 8.190 nan 0.000 0.427 95 F N 1.110 121.142 119.950 0.137 0.000 2.711 95 F HA 0.804 5.331 4.527 -0.000 0.000 0.313 95 F C -0.488 175.396 175.800 0.139 0.000 1.141 95 F CA -0.916 57.159 58.000 0.125 0.000 0.941 95 F CB 1.521 40.585 39.000 0.106 0.000 1.349 95 F HN 0.226 nan 8.300 nan 0.000 0.464 96 T N 1.910 116.601 114.554 0.229 0.000 2.795 96 T HA 0.716 5.066 4.350 -0.000 0.000 0.282 96 T C -0.197 174.633 174.700 0.216 0.000 0.980 96 T CA -0.269 61.898 62.100 0.112 0.000 1.012 96 T CB 1.194 70.123 68.868 0.102 0.000 0.936 96 T HN 0.906 nan 8.240 nan 0.000 0.457 97 A N 4.514 127.366 122.820 0.053 0.000 2.301 97 A HA 0.652 4.972 4.320 -0.000 0.000 0.298 97 A C 0.133 177.742 177.584 0.041 0.000 1.185 97 A CA -0.701 51.314 52.037 -0.037 0.000 0.830 97 A CB 0.280 18.964 19.000 -0.527 0.000 1.112 97 A HN 0.776 nan 8.150 nan 0.000 0.508 98 N N 1.050 119.863 118.700 0.188 0.000 2.328 98 N HA 0.313 5.053 4.740 -0.000 0.000 0.299 98 N C -1.063 174.532 175.510 0.142 0.000 1.179 98 N CA -0.541 52.589 53.050 0.133 0.000 0.793 98 N CB 1.922 40.492 38.487 0.140 0.000 1.366 98 N HN 0.536 nan 8.380 nan 0.000 0.493 99 D N -0.262 120.188 120.400 0.083 0.000 2.342 99 D HA 0.052 4.692 4.640 -0.000 0.000 0.221 99 D C -0.117 176.220 176.300 0.062 0.000 1.101 99 D CA 0.253 54.299 54.000 0.077 0.000 0.837 99 D CB -0.104 40.726 40.800 0.050 0.000 0.938 99 D HN 0.224 nan 8.370 nan 0.000 0.508 100 S N 1.203 116.941 115.700 0.063 0.000 3.527 100 S HA 0.284 4.754 4.470 -0.000 0.000 0.190 100 S C 0.964 175.582 174.600 0.031 0.000 0.886 100 S CA 0.570 58.795 58.200 0.042 0.000 1.270 100 S CB -0.994 62.230 63.200 0.041 0.000 1.507 100 S HN 0.562 nan 8.310 nan 0.000 0.517 101 G N 2.837 111.656 108.800 0.032 0.000 2.757 101 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.638 101 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.638 101 G C -3.338 171.582 174.900 0.033 0.000 1.344 101 G CA -1.349 43.766 45.100 0.024 0.000 0.855 101 G HN 0.345 nan 8.290 nan 0.000 0.537 102 P HA 0.627 nan 4.420 nan 0.000 0.276 102 P C 0.017 177.326 177.300 0.014 0.000 1.230 102 P CA 0.063 63.184 63.100 0.036 0.000 0.776 102 P CB 0.852 32.569 31.700 0.027 0.000 0.888 103 R N 1.464 121.983 120.500 0.032 0.000 2.634 103 R HA 0.408 4.748 4.340 -0.000 0.000 0.263 103 R C -0.780 175.509 176.300 -0.018 0.000 1.060 103 R CA -0.744 55.325 56.100 -0.052 0.000 0.898 103 R CB 1.859 32.053 30.300 -0.176 0.000 1.253 103 R HN 0.347 nan 8.270 nan 0.000 0.461 104 R N 2.189 122.632 120.500 -0.096 0.000 2.393 104 R HA 0.361 4.701 4.340 -0.000 0.000 0.310 104 R C -1.079 175.135 176.300 -0.144 0.000 0.968 104 R CA -0.675 55.405 56.100 -0.032 0.000 0.867 104 R CB 1.379 31.662 30.300 -0.027 0.000 1.124 104 R HN 0.493 nan 8.270 nan 0.000 0.450 105 Y N 0.289 120.556 120.300 -0.055 0.000 2.331 105 Y HA 0.268 4.818 4.550 0.000 0.000 0.338 105 Y C 0.448 176.262 175.900 -0.144 0.000 0.992 105 Y CA -0.355 57.685 58.100 -0.099 0.000 1.121 105 Y CB 2.248 40.647 38.460 -0.102 0.000 1.184 105 Y HN 0.349 nan 8.280 nan 0.000 0.469 106 T N 5.390 119.931 114.554 -0.021 0.000 2.786 106 T HA 0.463 4.813 4.350 -0.000 0.000 0.283 106 T C -0.561 174.089 174.700 -0.085 0.000 0.992 106 T CA -0.519 61.542 62.100 -0.065 0.000 0.954 106 T CB 0.345 69.171 68.868 -0.069 0.000 0.934 106 T HN 0.255 nan 8.240 nan 0.000 0.440 107 I N 3.631 124.140 120.570 -0.102 0.000 2.307 107 I HA 0.532 4.702 4.170 -0.000 0.000 0.289 107 I C 0.480 176.549 176.117 -0.080 0.000 1.021 107 I CA -0.862 60.373 61.300 -0.107 0.000 1.224 107 I CB 0.406 38.337 38.000 -0.115 0.000 1.376 107 I HN 0.637 nan 8.210 nan 0.000 0.470 108 A N 5.693 128.477 122.820 -0.060 0.000 2.324 108 A HA 0.935 5.255 4.320 -0.000 0.000 0.330 108 A C -0.348 177.222 177.584 -0.023 0.000 1.165 108 A CA -0.476 51.533 52.037 -0.046 0.000 0.813 108 A CB 1.435 20.413 19.000 -0.037 0.000 1.197 108 A HN 0.792 nan 8.150 nan 0.000 0.484 109 A N 1.262 124.066 122.820 -0.026 0.000 2.449 109 A HA 0.687 5.007 4.320 -0.000 0.000 0.302 109 A C -1.455 176.136 177.584 0.012 0.000 1.048 109 A CA -0.408 51.630 52.037 0.003 0.000 0.708 109 A CB 1.290 20.270 19.000 -0.035 0.000 1.274 109 A HN 1.529 nan 8.150 nan 0.000 0.410 110 L N 2.680 123.943 121.223 0.068 0.000 2.325 110 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 110 L C -1.334 175.632 176.870 0.160 0.000 1.004 110 L CA -0.279 54.612 54.840 0.086 0.000 0.823 110 L CB 1.133 43.240 42.059 0.080 0.000 1.236 110 L HN 0.623 nan 8.230 nan 0.000 0.415 111 L N 4.354 125.692 121.223 0.191 0.000 2.322 111 L HA 0.679 5.019 4.340 -0.000 0.000 0.281 111 L C -0.137 177.055 176.870 0.536 0.000 1.014 111 L CA -0.352 54.707 54.840 0.365 0.000 0.815 111 L CB 1.802 44.045 42.059 0.307 0.000 1.247 111 L HN 0.609 nan 8.230 nan 0.000 0.421 112 S N 2.089 118.051 115.700 0.437 0.000 2.634 112 S HA 0.477 4.947 4.470 -0.000 0.000 0.296 112 S C -2.014 172.468 174.600 -0.197 0.000 1.104 112 S CA -1.031 57.258 58.200 0.148 0.000 0.920 112 S CB 2.367 65.599 63.200 0.054 0.000 1.111 112 S HN 0.367 nan 8.310 nan 0.000 0.493 113 P HA 0.025 nan 4.420 nan 0.000 0.218 113 P C 0.347 177.517 177.300 -0.217 0.000 1.148 113 P CA 1.099 63.652 63.100 -0.911 0.000 0.822 113 P CB 0.061 31.293 31.700 -0.780 0.000 0.784 114 C N -1.966 117.280 119.300 -0.090 0.000 3.125 114 C HA 0.522 4.982 4.460 -0.000 0.000 0.284 114 C C 0.752 175.812 174.990 0.116 0.000 1.386 114 C CA -0.105 58.909 59.018 -0.007 0.000 1.763 114 C CB -1.124 26.533 27.740 -0.138 0.000 2.377 114 C HN 0.148 nan 8.230 nan 0.000 0.620 115 S N 0.117 115.950 115.700 0.221 0.000 2.537 115 S HA 0.729 5.199 4.470 -0.000 0.000 0.271 115 S C -1.739 172.985 174.600 0.207 0.000 1.148 115 S CA -0.343 57.947 58.200 0.151 0.000 0.868 115 S CB 1.226 64.444 63.200 0.029 0.000 1.115 115 S HN 0.500 nan 8.310 nan 0.000 0.461 116 Y N 0.244 120.556 120.300 0.020 0.000 2.581 116 Y HA 0.821 5.371 4.550 -0.000 0.000 0.337 116 Y C -0.752 175.147 175.900 -0.002 0.000 1.108 116 Y CA -0.825 57.281 58.100 0.010 0.000 1.033 116 Y CB 1.021 39.465 38.460 -0.026 0.000 1.318 116 Y HN 0.655 nan 8.280 nan 0.000 0.459 117 S N 1.168 116.987 115.700 0.198 0.000 2.542 117 S HA 0.829 5.299 4.470 -0.000 0.000 0.293 117 S C -1.073 173.631 174.600 0.173 0.000 1.089 117 S CA -0.478 57.788 58.200 0.109 0.000 0.961 117 S CB 2.018 65.247 63.200 0.050 0.000 1.062 117 S HN 1.116 nan 8.310 nan 0.000 0.483 118 T N 1.220 115.853 114.554 0.132 0.000 2.912 118 T HA 0.738 5.088 4.350 -0.000 0.000 0.299 118 T C -1.304 173.425 174.700 0.048 0.000 1.052 118 T CA -0.217 61.941 62.100 0.098 0.000 0.996 118 T CB 1.727 70.673 68.868 0.129 0.000 1.070 118 T HN 0.817 nan 8.240 nan 0.000 0.465 119 T N 2.576 117.140 114.554 0.016 0.000 2.909 119 T HA 0.745 5.095 4.350 -0.000 0.000 0.299 119 T C -0.917 173.763 174.700 -0.033 0.000 1.073 119 T CA -0.632 61.466 62.100 -0.003 0.000 0.999 119 T CB 1.603 70.468 68.868 -0.004 0.000 1.098 119 T HN 0.868 nan 8.240 nan 0.000 0.477 120 A N 2.088 124.883 122.820 -0.042 0.000 2.276 120 A HA 0.722 5.042 4.320 -0.000 0.000 0.316 120 A C -0.489 177.059 177.584 -0.060 0.000 1.229 120 A CA -0.564 51.430 52.037 -0.072 0.000 0.851 120 A CB 0.480 19.431 19.000 -0.082 0.000 1.165 120 A HN 0.670 nan 8.150 nan 0.000 0.513 121 V N 4.053 123.924 119.914 -0.070 0.000 2.313 121 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 121 V C -0.445 175.583 176.094 -0.109 0.000 1.017 121 V CA -0.412 61.844 62.300 -0.072 0.000 0.823 121 V CB 1.198 32.986 31.823 -0.058 0.000 1.010 121 V HN 0.604 nan 8.190 nan 0.000 0.443 122 V N 4.860 124.690 119.914 -0.140 0.000 2.334 122 V HA 0.602 4.722 4.120 -0.000 0.000 0.281 122 V C 0.403 176.389 176.094 -0.181 0.000 1.016 122 V CA -0.276 61.875 62.300 -0.247 0.000 0.832 122 V CB 1.686 33.316 31.823 -0.322 0.000 0.999 122 V HN 0.976 nan 8.190 nan 0.000 0.439 123 T N 1.116 115.572 114.554 -0.164 0.000 2.940 123 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 123 T C -0.356 174.285 174.700 -0.098 0.000 1.045 123 T CA -0.774 61.263 62.100 -0.105 0.000 1.018 123 T CB 2.395 71.221 68.868 -0.070 0.000 1.151 123 T HN 0.452 nan 8.240 nan 0.000 0.529 124 N N 0.000 118.662 118.700 -0.063 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 124 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667