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 1soq_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIYA DATA SEQUENCE ELSPYSYSTT 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 0.000 174.961 174.990 -0.049 0.000 1.270 10 C CA 0.000 58.986 59.018 -0.053 0.000 1.963 10 C CB 0.000 27.726 27.740 -0.024 0.000 2.134 11 P HA 0.245 nan 4.420 nan 0.000 0.230 11 P C -0.080 177.182 177.300 -0.064 0.000 1.168 11 P CA 0.832 63.935 63.100 0.006 0.000 0.793 11 P CB 0.103 31.859 31.700 0.093 0.000 0.851 12 L N 0.002 121.067 121.223 -0.264 0.000 2.343 12 L HA 0.526 4.866 4.340 0.000 0.000 0.278 12 L C -0.971 175.789 176.870 -0.183 0.000 0.996 12 L CA -0.674 53.989 54.840 -0.294 0.000 0.831 12 L CB 0.954 42.612 42.059 -0.668 0.000 1.232 12 L HN -0.230 nan 8.230 nan 0.000 0.413 13 M N 4.739 124.260 119.600 -0.131 0.000 2.591 13 M HA 0.699 5.179 4.480 0.000 0.000 0.306 13 M C -1.333 174.853 176.300 -0.191 0.000 1.190 13 M CA -0.922 54.282 55.300 -0.159 0.000 0.889 13 M CB 2.610 35.114 32.600 -0.161 0.000 1.728 13 M HN 0.239 nan 8.290 nan 0.000 0.458 14 V N 1.989 121.778 119.914 -0.208 0.000 2.524 14 V HA 0.425 4.546 4.120 0.000 0.000 0.297 14 V C -0.960 174.984 176.094 -0.250 0.000 1.035 14 V CA -0.741 61.425 62.300 -0.223 0.000 0.867 14 V CB 2.076 33.803 31.823 -0.160 0.000 1.004 14 V HN 0.747 nan 8.190 nan 0.000 0.426 15 K N 3.764 123.970 120.400 -0.324 0.000 2.394 15 K HA 0.765 5.085 4.320 0.000 0.000 0.260 15 K C -1.349 175.159 176.600 -0.154 0.000 0.967 15 K CA -0.393 55.742 56.287 -0.254 0.000 0.855 15 K CB 1.772 34.076 32.500 -0.327 0.000 1.101 15 K HN 0.490 nan 8.250 nan 0.000 0.433 16 V N 6.136 125.966 119.914 -0.141 0.000 2.448 16 V HA 0.460 4.580 4.120 0.000 0.000 0.295 16 V C -0.484 175.528 176.094 -0.136 0.000 1.025 16 V CA -0.870 61.342 62.300 -0.147 0.000 0.859 16 V CB 1.294 32.976 31.823 -0.234 0.000 0.988 16 V HN 0.659 nan 8.190 nan 0.000 0.431 17 L N 3.361 124.536 121.223 -0.080 0.000 2.346 17 L HA 0.616 4.956 4.340 0.000 0.000 0.274 17 L C -0.581 176.274 176.870 -0.025 0.000 1.007 17 L CA -0.608 54.209 54.840 -0.037 0.000 0.818 17 L CB 2.168 44.249 42.059 0.036 0.000 1.284 17 L HN 0.521 nan 8.230 nan 0.000 0.424 18 D N 1.801 122.206 120.400 0.008 0.000 2.396 18 D HA 0.329 4.969 4.640 0.000 0.000 0.225 18 D C 0.480 176.904 176.300 0.207 0.000 1.121 18 D CA -0.240 53.837 54.000 0.129 0.000 0.853 18 D CB 2.122 43.017 40.800 0.158 0.000 1.043 18 D HN 0.637 nan 8.370 nan 0.000 0.500 19 A N 3.308 126.295 122.820 0.278 0.000 2.208 19 A HA 0.045 4.366 4.320 0.000 0.000 0.209 19 A C 1.820 179.531 177.584 0.212 0.000 1.161 19 A CA 0.252 52.415 52.037 0.210 0.000 0.782 19 A CB 0.271 19.387 19.000 0.193 0.000 0.816 19 A HN 0.480 nan 8.150 nan 0.000 0.477 20 V N -1.198 118.900 119.914 0.306 0.000 2.992 20 V HA 0.049 4.169 4.120 0.000 0.000 0.250 20 V C 2.296 178.508 176.094 0.196 0.000 1.090 20 V CA 1.512 63.959 62.300 0.245 0.000 1.101 20 V CB -0.328 31.685 31.823 0.316 0.000 0.743 20 V HN 0.523 nan 8.190 nan 0.000 0.468 21 R N -0.614 120.011 120.500 0.208 0.000 2.344 21 R HA 0.329 4.670 4.340 0.000 0.000 0.209 21 R C 1.325 177.691 176.300 0.108 0.000 0.886 21 R CA 0.710 56.899 56.100 0.149 0.000 1.040 21 R CB 0.958 31.353 30.300 0.158 0.000 1.114 21 R HN 0.457 nan 8.270 nan 0.000 0.547 22 G N 1.204 110.070 108.800 0.109 0.000 2.212 22 G HA2 -0.263 3.697 3.960 0.000 0.000 0.255 22 G HA3 -0.263 3.697 3.960 0.000 0.000 0.255 22 G C -0.313 174.626 174.900 0.064 0.000 1.062 22 G CA 0.402 45.549 45.100 0.078 0.000 0.815 22 G HN 0.407 nan 8.290 nan 0.000 0.497 23 S N -1.891 113.851 115.700 0.070 0.000 2.638 23 S HA 0.847 5.317 4.470 0.000 0.000 0.274 23 S C -3.242 171.374 174.600 0.027 0.000 1.157 23 S CA -1.620 56.609 58.200 0.047 0.000 0.826 23 S CB 2.622 65.854 63.200 0.053 0.000 1.139 23 S HN 0.077 nan 8.310 nan 0.000 0.474 24 P HA 0.308 nan 4.420 nan 0.000 0.266 24 P C -0.893 176.366 177.300 -0.069 0.000 1.195 24 P CA 0.063 63.139 63.100 -0.039 0.000 0.768 24 P CB 0.147 31.826 31.700 -0.035 0.000 0.838 25 A N 4.487 127.189 122.820 -0.197 0.000 2.350 25 A HA 0.458 4.778 4.320 0.000 0.000 0.293 25 A C 0.466 177.894 177.584 -0.260 0.000 1.231 25 A CA -0.480 51.304 52.037 -0.422 0.000 0.883 25 A CB -0.929 17.520 19.000 -0.919 0.000 1.133 25 A HN 0.623 nan 8.150 nan 0.000 0.533 26 I N -0.439 120.099 120.570 -0.054 0.000 2.664 26 I HA 0.492 4.662 4.170 0.000 0.000 0.308 26 I C 0.373 176.493 176.117 0.006 0.000 0.984 26 I CA -0.758 60.528 61.300 -0.024 0.000 1.213 26 I CB 1.038 39.049 38.000 0.017 0.000 1.379 26 I HN 0.841 nan 8.210 nan 0.000 0.501 27 N N 0.836 119.524 118.700 -0.020 0.000 2.714 27 N HA -0.143 4.597 4.740 0.000 0.000 0.250 27 N C -0.674 174.820 175.510 -0.026 0.000 1.117 27 N CA 0.267 53.310 53.050 -0.012 0.000 0.719 27 N CB -0.917 37.581 38.487 0.019 0.000 1.081 27 N HN 0.429 nan 8.380 nan 0.000 0.557 28 V N 1.055 120.914 119.914 -0.091 0.000 2.488 28 V HA 0.454 4.574 4.120 0.000 0.000 0.277 28 V C 0.902 176.915 176.094 -0.135 0.000 1.046 28 V CA -0.230 61.990 62.300 -0.133 0.000 0.986 28 V CB 1.251 32.909 31.823 -0.276 0.000 0.989 28 V HN 0.299 nan 8.190 nan 0.000 0.475 29 A N 5.515 128.262 122.820 -0.122 0.000 2.440 29 A HA 0.585 4.906 4.320 0.000 0.000 0.251 29 A C -0.352 177.075 177.584 -0.263 0.000 1.089 29 A CA -0.170 51.744 52.037 -0.205 0.000 0.779 29 A CB 0.418 19.316 19.000 -0.171 0.000 1.022 29 A HN 0.733 nan 8.150 nan 0.000 0.492 30 V N 4.544 124.242 119.914 -0.360 0.000 2.488 30 V HA 0.248 4.368 4.120 0.000 0.000 0.293 30 V C -0.931 174.949 176.094 -0.357 0.000 1.027 30 V CA -0.429 61.706 62.300 -0.276 0.000 0.862 30 V CB 1.122 32.839 31.823 -0.176 0.000 1.008 30 V HN 0.995 nan 8.190 nan 0.000 0.428 31 H N 2.548 121.589 119.070 -0.048 0.000 2.488 31 H HA 0.661 5.218 4.556 0.001 0.000 0.322 31 H C -0.378 174.865 175.328 -0.142 0.000 1.078 31 H CA -0.570 55.399 56.048 -0.132 0.000 1.260 31 H CB 1.853 31.585 29.762 -0.049 0.000 1.425 31 H HN 0.449 nan 8.280 nan 0.000 0.471 32 V N 4.937 124.764 119.914 -0.145 0.000 2.483 32 V HA 0.341 4.461 4.120 0.000 0.000 0.295 32 V C -0.492 175.478 176.094 -0.205 0.000 1.035 32 V CA -0.604 61.697 62.300 0.001 0.000 0.896 32 V CB 0.648 32.584 31.823 0.188 0.000 0.986 32 V HN 0.568 nan 8.190 nan 0.000 0.447 33 F N 2.834 122.866 119.950 0.138 0.000 2.577 33 F HA 0.721 5.249 4.527 0.000 0.000 0.318 33 F C 0.172 176.084 175.800 0.186 0.000 1.065 33 F CA -0.797 57.306 58.000 0.172 0.000 0.929 33 F CB 1.998 41.026 39.000 0.048 0.000 1.237 33 F HN 0.303 nan 8.300 nan 0.000 0.468 34 R N 1.557 122.265 120.500 0.346 0.000 2.670 34 R HA 0.401 4.742 4.340 0.000 0.000 0.289 34 R C -1.070 175.288 176.300 0.097 0.000 0.965 34 R CA -0.950 55.109 56.100 -0.068 0.000 0.899 34 R CB 1.763 31.773 30.300 -0.483 0.000 1.173 34 R HN 0.688 nan 8.270 nan 0.000 0.456 35 K N 2.176 122.468 120.400 -0.181 0.000 2.349 35 K HA 0.252 4.572 4.320 0.000 0.000 0.288 35 K C -0.535 175.874 176.600 -0.319 0.000 1.058 35 K CA -0.079 55.898 56.287 -0.516 0.000 0.953 35 K CB 1.104 33.164 32.500 -0.733 0.000 0.997 35 K HN 0.644 nan 8.250 nan 0.000 0.477 36 A N 3.158 125.823 122.820 -0.258 0.000 2.240 36 A HA 0.480 4.801 4.320 0.000 0.000 0.292 36 A C 1.134 178.616 177.584 -0.171 0.000 1.121 36 A CA 0.317 52.258 52.037 -0.161 0.000 0.851 36 A CB 0.519 19.464 19.000 -0.092 0.000 1.167 36 A HN 0.897 nan 8.150 nan 0.000 0.503 37 A N 0.163 122.912 122.820 -0.118 0.000 1.908 37 A HA -0.172 4.148 4.320 0.000 0.000 0.218 37 A C 1.353 178.870 177.584 -0.112 0.000 1.181 37 A CA 2.180 54.154 52.037 -0.105 0.000 0.627 37 A CB -0.820 18.136 19.000 -0.072 0.000 0.818 37 A HN 0.882 nan 8.150 nan 0.000 0.445 38 D N -1.371 118.966 120.400 -0.105 0.000 2.338 38 D HA 0.069 4.709 4.640 0.000 0.000 0.239 38 D C -0.336 175.879 176.300 -0.142 0.000 1.095 38 D CA 0.720 54.659 54.000 -0.101 0.000 0.888 38 D CB -0.685 40.071 40.800 -0.074 0.000 0.899 38 D HN 0.412 nan 8.370 nan 0.000 0.525 39 D N -0.705 119.575 120.400 -0.201 0.000 3.012 39 D HA -0.160 4.480 4.640 0.000 0.000 0.222 39 D C -0.190 175.893 176.300 -0.362 0.000 1.167 39 D CA 1.508 55.334 54.000 -0.290 0.000 0.854 39 D CB -1.536 39.133 40.800 -0.219 0.000 1.107 39 D HN 0.593 nan 8.370 nan 0.000 0.421 40 T N -4.082 110.291 114.554 -0.301 0.000 2.923 40 T HA 0.597 4.947 4.350 0.000 0.000 0.281 40 T C 0.004 174.497 174.700 -0.345 0.000 0.995 40 T CA -0.825 61.116 62.100 -0.265 0.000 0.985 40 T CB 1.092 69.905 68.868 -0.092 0.000 1.114 40 T HN 0.193 nan 8.240 nan 0.000 0.548 41 W N 0.662 121.936 121.300 -0.043 0.000 2.335 41 W HA 0.520 5.181 4.660 0.001 0.000 0.307 41 W C 0.441 177.049 176.519 0.148 0.000 1.117 41 W CA -0.560 56.783 57.345 -0.003 0.000 1.228 41 W CB 0.894 30.240 29.460 -0.189 0.000 1.240 41 W HN 0.764 nan 8.180 nan 0.000 0.468 42 E N 4.789 125.254 120.200 0.442 0.000 2.166 42 E HA 0.358 4.708 4.350 0.000 0.000 0.275 42 E C -2.268 174.552 176.600 0.366 0.000 0.941 42 E CA -2.546 54.053 56.400 0.332 0.000 0.784 42 E CB 1.484 31.285 29.700 0.168 0.000 1.115 42 E HN -0.010 nan 8.360 nan 0.000 0.399 43 P HA -0.014 nan 4.420 nan 0.000 0.264 43 P C -0.964 176.393 177.300 0.095 0.000 1.193 43 P CA 0.409 63.487 63.100 -0.036 0.000 0.763 43 P CB 0.348 32.011 31.700 -0.061 0.000 0.810 44 F N 3.326 123.216 119.950 -0.100 0.000 2.531 44 F HA 0.583 5.110 4.527 0.000 0.000 0.273 44 F C 0.032 175.823 175.800 -0.014 0.000 0.960 44 F CA 0.427 58.437 58.000 0.016 0.000 1.207 44 F CB 0.312 39.400 39.000 0.146 0.000 1.012 44 F HN 0.353 nan 8.300 nan 0.000 0.738 45 A N -0.346 122.425 122.820 -0.082 0.000 2.609 45 A HA 0.711 5.032 4.320 0.000 0.000 0.291 45 A C -1.208 176.300 177.584 -0.127 0.000 1.096 45 A CA -0.131 51.802 52.037 -0.172 0.000 0.684 45 A CB 1.223 20.138 19.000 -0.142 0.000 1.282 45 A HN 0.123 nan 8.150 nan 0.000 0.412 46 S N -0.982 114.644 115.700 -0.122 0.000 2.535 46 S HA 0.802 5.272 4.470 0.000 0.000 0.272 46 S C -0.410 174.112 174.600 -0.131 0.000 1.149 46 S CA 0.385 58.515 58.200 -0.117 0.000 0.888 46 S CB 1.434 64.622 63.200 -0.020 0.000 1.110 46 S HN 2.504 nan 8.310 nan 0.000 0.463 47 G N 2.523 111.217 108.800 -0.178 0.000 2.488 47 G HA2 0.561 4.521 3.960 0.000 0.000 0.301 47 G HA3 0.561 4.521 3.960 0.000 0.000 0.301 47 G C -2.275 172.534 174.900 -0.153 0.000 1.339 47 G CA -0.701 44.318 45.100 -0.135 0.000 0.803 47 G HN 0.672 nan 8.290 nan 0.000 0.482 48 K N 0.500 120.840 120.400 -0.100 0.000 2.378 48 K HA 0.581 4.901 4.320 0.000 0.000 0.252 48 K C -0.062 176.498 176.600 -0.067 0.000 0.931 48 K CA -0.667 55.565 56.287 -0.091 0.000 0.794 48 K CB 2.091 34.552 32.500 -0.065 0.000 1.181 48 K HN 0.786 nan 8.250 nan 0.000 0.425 49 T N -0.465 114.035 114.554 -0.091 0.000 2.940 49 T HA 0.065 4.416 4.350 0.000 0.000 0.309 49 T C 0.830 175.501 174.700 -0.048 0.000 1.056 49 T CA -0.671 61.375 62.100 -0.090 0.000 1.137 49 T CB 0.755 69.541 68.868 -0.136 0.000 0.976 49 T HN 0.574 nan 8.240 nan 0.000 0.547 50 S N 1.658 117.337 115.700 -0.036 0.000 2.625 50 S HA 0.166 4.636 4.470 0.000 0.000 0.258 50 S C 1.191 175.778 174.600 -0.023 0.000 1.256 50 S CA -0.654 57.545 58.200 -0.002 0.000 0.983 50 S CB 0.260 63.451 63.200 -0.015 0.000 1.032 50 S HN 0.835 nan 8.310 nan 0.000 0.572 51 E N 0.376 120.571 120.200 -0.008 0.000 2.204 51 E HA -0.113 4.237 4.350 0.000 0.000 0.194 51 E C 1.665 178.253 176.600 -0.021 0.000 0.989 51 E CA 1.260 57.656 56.400 -0.008 0.000 0.824 51 E CB -0.217 29.484 29.700 0.002 0.000 0.756 51 E HN 0.779 nan 8.360 nan 0.000 0.477 52 S N -1.133 114.546 115.700 -0.036 0.000 2.671 52 S HA 0.180 4.651 4.470 0.000 0.000 0.220 52 S C 1.307 175.869 174.600 -0.064 0.000 0.951 52 S CA 0.361 58.535 58.200 -0.044 0.000 0.932 52 S CB 0.427 63.596 63.200 -0.053 0.000 0.777 52 S HN 0.320 nan 8.310 nan 0.000 0.508 53 G N 0.598 109.352 108.800 -0.077 0.000 2.203 53 G HA2 -0.259 3.701 3.960 0.000 0.000 0.263 53 G HA3 -0.259 3.701 3.960 0.000 0.000 0.263 53 G C -0.237 174.585 174.900 -0.129 0.000 1.012 53 G CA 0.479 45.512 45.100 -0.111 0.000 0.749 53 G HN 0.636 nan 8.290 nan 0.000 0.512 54 E N -1.298 118.826 120.200 -0.127 0.000 2.264 54 E HA 0.749 5.099 4.350 0.000 0.000 0.260 54 E C 0.178 176.686 176.600 -0.154 0.000 0.961 54 E CA -1.024 55.283 56.400 -0.155 0.000 0.834 54 E CB 1.544 31.145 29.700 -0.165 0.000 1.230 54 E HN 0.168 nan 8.360 nan 0.000 0.412 55 L N 1.208 122.334 121.223 -0.163 0.000 2.344 55 L HA 0.273 4.613 4.340 0.000 0.000 0.272 55 L C -0.150 176.633 176.870 -0.145 0.000 1.035 55 L CA -0.599 54.164 54.840 -0.128 0.000 0.807 55 L CB 0.949 42.937 42.059 -0.119 0.000 1.237 55 L HN 0.437 nan 8.230 nan 0.000 0.442 56 H N 2.329 121.343 119.070 -0.094 0.000 2.702 56 H HA 0.231 4.787 4.556 0.000 0.000 0.252 56 H C 0.136 175.412 175.328 -0.087 0.000 1.493 56 H CA 0.194 56.193 56.048 -0.082 0.000 1.273 56 H CB 0.575 30.294 29.762 -0.072 0.000 1.537 56 H HN 0.798 nan 8.280 nan 0.000 0.547 57 G N 3.733 112.536 108.800 0.005 0.000 2.920 57 G HA2 -0.203 3.758 3.960 0.000 0.000 0.210 57 G HA3 -0.203 3.758 3.960 0.000 0.000 0.210 57 G C 0.448 175.307 174.900 -0.068 0.000 0.806 57 G CA -0.099 44.983 45.100 -0.029 0.000 0.853 57 G HN 0.633 nan 8.290 nan 0.000 0.333 58 L N 1.133 122.293 121.223 -0.106 0.000 2.685 58 L HA 0.380 4.720 4.340 0.000 0.000 0.235 58 L C 1.391 178.144 176.870 -0.194 0.000 1.070 58 L CA 1.135 55.891 54.840 -0.139 0.000 0.888 58 L CB 0.857 42.844 42.059 -0.120 0.000 1.203 58 L HN 0.736 nan 8.230 nan 0.000 0.499 59 T N -1.088 113.376 114.554 -0.151 0.000 2.693 59 T HA 0.395 4.746 4.350 0.000 0.000 0.304 59 T C -1.167 173.509 174.700 -0.041 0.000 1.471 59 T CA -0.115 61.922 62.100 -0.106 0.000 0.993 59 T CB 1.829 70.730 68.868 0.055 0.000 1.554 59 T HN 0.154 nan 8.240 nan 0.000 0.496 60 T N -1.174 113.408 114.554 0.047 0.000 2.907 60 T HA 0.543 4.893 4.350 0.000 0.000 0.290 60 T C 1.016 175.802 174.700 0.143 0.000 1.066 60 T CA -0.412 61.725 62.100 0.062 0.000 1.012 60 T CB 1.745 70.642 68.868 0.047 0.000 1.184 60 T HN 0.719 nan 8.240 nan 0.000 0.522 61 E N 0.325 120.600 120.200 0.125 0.000 2.086 61 E HA -0.258 4.092 4.350 0.000 0.000 0.200 61 E C 1.586 178.297 176.600 0.185 0.000 1.012 61 E CA 2.003 58.503 56.400 0.166 0.000 0.812 61 E CB -0.060 29.708 29.700 0.113 0.000 0.743 61 E HN 0.782 nan 8.360 nan 0.000 0.453 62 E N 0.274 120.559 120.200 0.142 0.000 2.150 62 E HA -0.152 4.198 4.350 0.000 0.000 0.193 62 E C 1.830 178.535 176.600 0.175 0.000 0.985 62 E CA 1.234 57.713 56.400 0.130 0.000 0.814 62 E CB 0.026 29.781 29.700 0.091 0.000 0.752 62 E HN 0.366 nan 8.360 nan 0.000 0.466 63 E N -0.335 120.000 120.200 0.225 0.000 2.158 63 E HA -0.056 4.294 4.350 0.000 0.000 0.191 63 E C 0.114 177.022 176.600 0.513 0.000 0.982 63 E CA 0.044 56.636 56.400 0.320 0.000 0.823 63 E CB 0.019 29.883 29.700 0.272 0.000 0.766 63 E HN 0.130 nan 8.360 nan 0.000 0.468 64 F N 3.235 123.345 119.950 0.266 0.000 2.678 64 F HA 0.044 4.572 4.527 0.001 0.000 0.358 64 F C 0.327 176.201 175.800 0.124 0.000 1.256 64 F CA -1.191 56.919 58.000 0.184 0.000 1.278 64 F CB -0.613 38.439 39.000 0.087 0.000 1.681 64 F HN -0.299 nan 8.300 nan 0.000 0.661 65 V N 1.397 121.371 119.914 0.099 0.000 3.003 65 V HA 0.229 4.349 4.120 0.000 0.000 0.305 65 V C 0.440 176.472 176.094 -0.104 0.000 1.078 65 V CA -1.115 61.185 62.300 -0.000 0.000 1.083 65 V CB 0.981 32.824 31.823 0.034 0.000 1.039 65 V HN 0.586 nan 8.190 nan 0.000 0.481 66 E N 1.941 122.090 120.200 -0.086 0.000 2.585 66 E HA 0.440 4.791 4.350 0.000 0.000 0.252 66 E C 0.132 176.665 176.600 -0.110 0.000 0.981 66 E CA 0.695 57.041 56.400 -0.091 0.000 0.943 66 E CB -0.331 29.339 29.700 -0.051 0.000 0.923 66 E HN 1.383 nan 8.360 nan 0.000 0.486 67 G N 3.392 112.118 108.800 -0.124 0.000 2.322 67 G HA2 0.243 4.203 3.960 0.000 0.000 0.295 67 G HA3 0.243 4.203 3.960 0.000 0.000 0.295 67 G C -1.164 173.583 174.900 -0.254 0.000 1.369 67 G CA -0.987 43.971 45.100 -0.236 0.000 0.821 67 G HN 0.533 nan 8.290 nan 0.000 0.536 68 I N 1.031 121.413 120.570 -0.312 0.000 2.325 68 I HA 0.380 4.550 4.170 0.000 0.000 0.291 68 I C -0.733 175.233 176.117 -0.252 0.000 1.019 68 I CA -0.422 60.759 61.300 -0.200 0.000 1.302 68 I CB 0.728 38.659 38.000 -0.114 0.000 1.401 68 I HN 0.344 nan 8.210 nan 0.000 0.485 69 Y N 5.209 125.306 120.300 -0.338 0.000 2.509 69 Y HA 0.495 5.045 4.550 0.001 0.000 0.341 69 Y C 0.036 175.758 175.900 -0.296 0.000 1.038 69 Y CA -0.880 57.031 58.100 -0.314 0.000 1.089 69 Y CB 1.780 39.878 38.460 -0.603 0.000 1.241 69 Y HN 0.388 nan 8.280 nan 0.000 0.468 70 K N 1.680 122.030 120.400 -0.083 0.000 2.463 70 K HA 0.674 4.995 4.320 0.000 0.000 0.255 70 K C -2.161 174.454 176.600 0.026 0.000 0.942 70 K CA -0.533 55.589 56.287 -0.275 0.000 0.814 70 K CB 1.259 33.092 32.500 -1.112 0.000 1.122 70 K HN 0.525 nan 8.250 nan 0.000 0.425 71 V N 4.091 124.063 119.914 0.098 0.000 2.347 71 V HA 0.252 4.372 4.120 0.000 0.000 0.280 71 V C -0.473 175.639 176.094 0.031 0.000 1.021 71 V CA -0.619 61.752 62.300 0.119 0.000 0.847 71 V CB 1.174 33.093 31.823 0.159 0.000 0.990 71 V HN 0.814 nan 8.190 nan 0.000 0.444 72 E N 5.149 125.375 120.200 0.043 0.000 2.133 72 E HA 0.524 4.875 4.350 0.000 0.000 0.274 72 E C -1.020 175.560 176.600 -0.033 0.000 0.930 72 E CA -0.522 55.851 56.400 -0.044 0.000 0.770 72 E CB 1.134 30.824 29.700 -0.018 0.000 1.104 72 E HN 0.644 nan 8.360 nan 0.000 0.403 73 I N 3.829 124.352 120.570 -0.077 0.000 2.312 73 I HA 0.126 4.296 4.170 0.000 0.000 0.290 73 I C -0.161 175.931 176.117 -0.041 0.000 1.008 73 I CA -0.721 60.523 61.300 -0.094 0.000 1.226 73 I CB 1.223 39.131 38.000 -0.152 0.000 1.371 73 I HN 0.493 nan 8.210 nan 0.000 0.468 74 D N 5.141 125.531 120.400 -0.017 0.000 2.498 74 D HA 0.013 4.653 4.640 0.000 0.000 0.229 74 D C 1.413 177.731 176.300 0.030 0.000 1.188 74 D CA -0.059 53.976 54.000 0.057 0.000 1.028 74 D CB 0.697 41.545 40.800 0.080 0.000 1.087 74 D HN 0.678 nan 8.370 nan 0.000 0.510 75 T N 0.441 115.024 114.554 0.048 0.000 2.896 75 T HA -0.115 4.235 4.350 0.000 0.000 0.263 75 T C 1.812 176.640 174.700 0.212 0.000 1.050 75 T CA 0.666 62.802 62.100 0.059 0.000 1.140 75 T CB -0.059 68.881 68.868 0.120 0.000 0.877 75 T HN 0.291 nan 8.240 nan 0.000 0.457 76 K N 1.113 121.652 120.400 0.231 0.000 2.063 76 K HA -0.098 4.222 4.320 0.000 0.000 0.208 76 K C 2.455 179.169 176.600 0.190 0.000 1.048 76 K CA 1.615 58.044 56.287 0.236 0.000 0.928 76 K CB -0.316 32.266 32.500 0.138 0.000 0.713 76 K HN 0.344 nan 8.250 nan 0.000 0.442 77 S N -0.240 115.541 115.700 0.136 0.000 2.371 77 S HA -0.128 4.342 4.470 0.000 0.000 0.224 77 S C 1.508 176.154 174.600 0.078 0.000 1.029 77 S CA 0.952 59.210 58.200 0.097 0.000 0.978 77 S CB -0.469 62.779 63.200 0.079 0.000 0.833 77 S HN 0.426 nan 8.310 nan 0.000 0.466 78 Y N 1.231 121.481 120.300 -0.085 0.000 2.053 78 Y HA -0.257 4.293 4.550 0.000 0.000 0.277 78 Y C 1.894 177.696 175.900 -0.163 0.000 1.159 78 Y CA 1.545 59.516 58.100 -0.216 0.000 1.125 78 Y CB -0.749 37.451 38.460 -0.434 0.000 0.969 78 Y HN 0.302 nan 8.280 nan 0.000 0.492 79 W N 0.728 122.043 121.300 0.024 0.000 2.363 79 W HA -0.181 4.479 4.660 0.000 0.000 0.296 79 W C 2.365 178.837 176.519 -0.080 0.000 1.212 79 W CA 0.843 58.152 57.345 -0.060 0.000 1.260 79 W CB -0.113 29.388 29.460 0.068 0.000 1.131 79 W HN -0.101 nan 8.180 nan 0.000 0.530 80 K N 0.243 120.746 120.400 0.171 0.000 2.057 80 K HA -0.076 4.244 4.320 0.000 0.000 0.206 80 K C 2.089 178.706 176.600 0.028 0.000 1.050 80 K CA 1.386 57.729 56.287 0.093 0.000 0.935 80 K CB -1.063 31.482 32.500 0.076 0.000 0.715 80 K HN 0.138 nan 8.250 nan 0.000 0.439 81 A N 0.856 123.660 122.820 -0.026 0.000 2.178 81 A HA -0.075 4.245 4.320 0.000 0.000 0.218 81 A C 1.872 179.409 177.584 -0.078 0.000 1.157 81 A CA 1.045 53.046 52.037 -0.059 0.000 0.689 81 A CB -0.396 18.549 19.000 -0.092 0.000 0.787 81 A HN 0.206 nan 8.150 nan 0.000 0.465 82 L N -2.439 118.740 121.223 -0.074 0.000 2.693 82 L HA 0.300 4.641 4.340 0.000 0.000 0.235 82 L C 1.545 178.431 176.870 0.026 0.000 1.127 82 L CA 0.521 55.334 54.840 -0.045 0.000 0.914 82 L CB 0.300 42.320 42.059 -0.065 0.000 1.193 82 L HN 0.512 nan 8.230 nan 0.000 0.502 83 G N 0.954 109.778 108.800 0.040 0.000 2.176 83 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 83 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 83 G C 0.083 175.020 174.900 0.062 0.000 0.986 83 G CA -0.339 44.788 45.100 0.045 0.000 0.643 83 G HN 0.209 nan 8.290 nan 0.000 0.522 84 I N 1.484 122.113 120.570 0.098 0.000 2.437 84 I HA 0.490 4.660 4.170 0.000 0.000 0.298 84 I C 0.280 176.445 176.117 0.079 0.000 0.984 84 I CA -0.608 60.743 61.300 0.086 0.000 1.214 84 I CB 1.986 40.049 38.000 0.104 0.000 1.365 84 I HN 0.011 nan 8.210 nan 0.000 0.469 85 S N 6.945 122.669 115.700 0.041 0.000 2.466 85 S HA 0.383 4.854 4.470 0.000 0.000 0.313 85 S C -2.159 172.409 174.600 -0.053 0.000 1.078 85 S CA -1.111 57.103 58.200 0.023 0.000 1.115 85 S CB 0.273 63.495 63.200 0.037 0.000 1.006 85 S HN 0.386 nan 8.310 nan 0.000 0.487 86 P HA 0.348 nan 4.420 nan 0.000 0.279 86 P C 0.547 177.642 177.300 -0.341 0.000 1.276 86 P CA -0.750 62.186 63.100 -0.273 0.000 0.801 86 P CB 0.640 32.303 31.700 -0.061 0.000 1.127 87 F N -0.219 119.325 119.950 -0.676 0.000 2.179 87 F HA 0.061 4.589 4.527 0.000 0.000 0.292 87 F C 0.876 176.436 175.800 -0.400 0.000 1.089 87 F CA 0.900 58.501 58.000 -0.664 0.000 1.295 87 F CB -0.507 37.966 39.000 -0.878 0.000 1.041 87 F HN 0.248 nan 8.300 nan 0.000 0.487 88 H N 0.460 119.511 119.070 -0.032 0.000 2.511 88 H HA 0.190 4.747 4.556 0.000 0.000 0.346 88 H C 1.181 176.443 175.328 -0.110 0.000 1.128 88 H CA -0.218 55.803 56.048 -0.045 0.000 1.342 88 H CB 0.725 30.624 29.762 0.229 0.000 1.470 88 H HN 0.043 nan 8.280 nan 0.000 0.546 89 E N 1.343 121.462 120.200 -0.134 0.000 2.152 89 E HA -0.054 4.297 4.350 0.000 0.000 0.192 89 E C -0.039 176.500 176.600 -0.102 0.000 0.983 89 E CA 1.078 57.360 56.400 -0.197 0.000 0.818 89 E CB 0.079 29.551 29.700 -0.381 0.000 0.758 89 E HN 0.803 nan 8.360 nan 0.000 0.467 90 H N -3.020 116.113 119.070 0.105 0.000 2.849 90 H HA 0.629 5.185 4.556 0.000 0.000 0.271 90 H C -1.481 173.815 175.328 -0.053 0.000 1.461 90 H CA -0.782 55.286 56.048 0.034 0.000 1.146 90 H CB 0.590 30.363 29.762 0.019 0.000 1.834 90 H HN -0.043 nan 8.280 nan 0.000 0.555 91 A N 0.398 123.231 122.820 0.022 0.000 2.319 91 A HA 0.596 4.916 4.320 0.000 0.000 0.310 91 A C -0.888 176.622 177.584 -0.123 0.000 1.152 91 A CA -0.638 51.175 52.037 -0.373 0.000 0.783 91 A CB 0.824 19.218 19.000 -1.010 0.000 1.184 91 A HN 0.599 nan 8.150 nan 0.000 0.474 92 E N 1.013 121.231 120.200 0.030 0.000 2.183 92 E HA 0.567 4.918 4.350 0.000 0.000 0.271 92 E C -1.309 175.341 176.600 0.083 0.000 0.919 92 E CA -0.647 55.765 56.400 0.020 0.000 0.781 92 E CB 2.316 32.038 29.700 0.036 0.000 1.140 92 E HN 0.387 nan 8.360 nan 0.000 0.402 93 V N 3.767 123.726 119.914 0.075 0.000 2.409 93 V HA 0.302 4.422 4.120 0.000 0.000 0.290 93 V C -0.672 175.572 176.094 0.250 0.000 1.017 93 V CA -0.790 61.608 62.300 0.164 0.000 0.841 93 V CB 1.511 33.420 31.823 0.143 0.000 1.003 93 V HN 0.390 nan 8.190 nan 0.000 0.426 94 V N 6.788 126.856 119.914 0.256 0.000 2.409 94 V HA 0.737 4.857 4.120 0.000 0.000 0.291 94 V C -0.556 175.762 176.094 0.373 0.000 1.020 94 V CA -0.474 61.968 62.300 0.237 0.000 0.848 94 V CB 1.284 33.192 31.823 0.141 0.000 0.990 94 V HN 0.814 nan 8.190 nan 0.000 0.430 95 F N 1.207 121.234 119.950 0.130 0.000 2.668 95 F HA 0.726 5.253 4.527 0.001 0.000 0.309 95 F C -0.380 175.491 175.800 0.117 0.000 1.117 95 F CA -1.021 57.048 58.000 0.115 0.000 0.951 95 F CB 1.188 40.244 39.000 0.093 0.000 1.323 95 F HN 0.216 nan 8.300 nan 0.000 0.451 96 T N 2.162 116.804 114.554 0.147 0.000 2.832 96 T HA 0.710 5.060 4.350 0.000 0.000 0.296 96 T C -0.122 174.652 174.700 0.124 0.000 0.968 96 T CA 0.131 62.260 62.100 0.048 0.000 1.107 96 T CB 0.900 69.813 68.868 0.075 0.000 0.916 96 T HN 0.937 nan 8.240 nan 0.000 0.517 97 A N 3.281 126.073 122.820 -0.046 0.000 2.380 97 A HA 0.686 5.007 4.320 0.000 0.000 0.315 97 A C 0.536 178.067 177.584 -0.087 0.000 1.101 97 A CA -0.906 51.047 52.037 -0.140 0.000 0.771 97 A CB 0.569 19.120 19.000 -0.747 0.000 1.287 97 A HN 0.831 nan 8.150 nan 0.000 0.436 98 N N 0.401 119.149 118.700 0.081 0.000 2.693 98 N HA -0.196 4.544 4.740 0.000 0.000 0.249 98 N C 0.250 175.781 175.510 0.034 0.000 1.119 98 N CA 1.318 54.399 53.050 0.052 0.000 0.717 98 N CB -0.494 37.943 38.487 -0.083 0.000 1.071 98 N HN 0.848 nan 8.380 nan 0.000 0.555 99 D N -0.086 120.350 120.400 0.061 0.000 2.312 99 D HA 0.062 4.702 4.640 0.000 0.000 0.211 99 D C 0.320 176.644 176.300 0.041 0.000 0.964 99 D CA 0.953 54.977 54.000 0.041 0.000 0.877 99 D CB 0.159 40.992 40.800 0.056 0.000 0.924 99 D HN 0.274 nan 8.370 nan 0.000 0.515 100 S N -0.619 115.114 115.700 0.054 0.000 2.941 100 S HA 0.584 5.054 4.470 0.000 0.000 0.251 100 S C 0.165 174.788 174.600 0.038 0.000 1.029 100 S CA -0.089 58.135 58.200 0.041 0.000 1.062 100 S CB 1.139 64.364 63.200 0.042 0.000 0.977 100 S HN 0.512 nan 8.310 nan 0.000 0.552 101 G N 2.399 111.224 108.800 0.041 0.000 2.497 101 G HA2 0.017 3.977 3.960 0.000 0.000 0.686 101 G HA3 0.017 3.977 3.960 0.000 0.000 0.686 101 G C -3.579 171.357 174.900 0.060 0.000 1.288 101 G CA -1.281 43.843 45.100 0.041 0.000 0.899 101 G HN 0.086 nan 8.290 nan 0.000 0.608 102 P HA 0.604 nan 4.420 nan 0.000 0.272 102 P C -0.280 177.077 177.300 0.096 0.000 1.230 102 P CA -0.209 62.951 63.100 0.101 0.000 0.788 102 P CB 0.662 32.419 31.700 0.096 0.000 0.949 103 R N 0.843 121.436 120.500 0.156 0.000 2.710 103 R HA 0.456 4.796 4.340 0.000 0.000 0.270 103 R C -0.648 175.688 176.300 0.060 0.000 1.021 103 R CA -0.993 55.109 56.100 0.004 0.000 0.889 103 R CB 1.739 31.891 30.300 -0.246 0.000 1.243 103 R HN 0.428 nan 8.270 nan 0.000 0.464 104 R N 1.003 121.441 120.500 -0.103 0.000 2.346 104 R HA 0.452 4.793 4.340 0.000 0.000 0.311 104 R C -1.031 175.159 176.300 -0.184 0.000 0.983 104 R CA -0.234 55.857 56.100 -0.015 0.000 0.880 104 R CB 0.731 31.014 30.300 -0.028 0.000 1.100 104 R HN 0.458 nan 8.270 nan 0.000 0.453 105 Y N 1.235 121.549 120.300 0.024 0.000 2.364 105 Y HA 0.371 4.921 4.550 0.000 0.000 0.340 105 Y C -0.153 175.686 175.900 -0.101 0.000 0.975 105 Y CA -0.687 57.398 58.100 -0.026 0.000 1.089 105 Y CB 2.608 41.071 38.460 0.004 0.000 1.192 105 Y HN 0.441 nan 8.280 nan 0.000 0.454 106 T N 5.096 119.650 114.554 0.001 0.000 2.847 106 T HA 0.467 4.817 4.350 0.000 0.000 0.291 106 T C -0.639 173.962 174.700 -0.165 0.000 0.998 106 T CA -0.542 61.478 62.100 -0.133 0.000 0.967 106 T CB 0.506 69.271 68.868 -0.172 0.000 0.954 106 T HN 0.255 nan 8.240 nan 0.000 0.441 107 I N 4.067 124.502 120.570 -0.226 0.000 2.297 107 I HA 0.289 4.460 4.170 0.000 0.000 0.291 107 I C -0.405 175.563 176.117 -0.249 0.000 1.033 107 I CA -0.957 60.244 61.300 -0.166 0.000 1.253 107 I CB 0.039 37.961 38.000 -0.131 0.000 1.396 107 I HN 0.623 nan 8.210 nan 0.000 0.476 108 Y N 4.386 124.662 120.300 -0.039 0.000 2.316 108 Y HA 0.541 5.091 4.550 0.000 0.000 0.331 108 Y C 0.640 176.531 175.900 -0.015 0.000 1.083 108 Y CA -0.452 57.630 58.100 -0.030 0.000 1.206 108 Y CB 1.439 39.887 38.460 -0.019 0.000 1.195 108 Y HN 0.649 nan 8.280 nan 0.000 0.497 109 A N 3.646 126.521 122.820 0.092 0.000 2.357 109 A HA 0.555 4.875 4.320 0.000 0.000 0.295 109 A C -1.001 176.626 177.584 0.072 0.000 1.121 109 A CA -0.899 51.178 52.037 0.067 0.000 0.742 109 A CB 0.552 19.534 19.000 -0.030 0.000 1.181 109 A HN 0.789 nan 8.150 nan 0.000 0.454 110 E N 2.775 123.048 120.200 0.122 0.000 2.113 110 E HA 0.509 4.859 4.350 0.000 0.000 0.273 110 E C -1.063 175.647 176.600 0.183 0.000 0.924 110 E CA -0.366 56.108 56.400 0.124 0.000 0.764 110 E CB 1.690 31.460 29.700 0.116 0.000 1.104 110 E HN 0.618 nan 8.360 nan 0.000 0.406 111 L N 1.855 123.199 121.223 0.202 0.000 2.317 111 L HA 0.555 4.895 4.340 0.000 0.000 0.281 111 L C -0.011 177.204 176.870 0.576 0.000 1.024 111 L CA -0.684 54.383 54.840 0.377 0.000 0.810 111 L CB 1.558 43.816 42.059 0.330 0.000 1.240 111 L HN 0.429 nan 8.230 nan 0.000 0.427 112 S N 1.545 117.550 115.700 0.507 0.000 2.599 112 S HA 0.444 4.914 4.470 0.000 0.000 0.287 112 S C -2.080 172.507 174.600 -0.022 0.000 1.105 112 S CA -0.991 57.370 58.200 0.268 0.000 0.899 112 S CB 2.407 65.698 63.200 0.151 0.000 1.100 112 S HN 0.359 nan 8.310 nan 0.000 0.482 113 P HA -0.080 nan 4.420 nan 0.000 0.216 113 P C 0.002 177.201 177.300 -0.168 0.000 1.150 113 P CA 1.455 64.149 63.100 -0.677 0.000 0.843 113 P CB 0.041 31.424 31.700 -0.527 0.000 0.787 114 Y N -1.907 118.374 120.300 -0.031 0.000 2.681 114 Y HA 0.490 5.040 4.550 0.000 0.000 0.267 114 Y C 0.569 176.540 175.900 0.119 0.000 1.166 114 Y CA -0.158 57.966 58.100 0.039 0.000 1.209 114 Y CB 0.467 38.858 38.460 -0.115 0.000 1.161 114 Y HN -0.184 nan 8.280 nan 0.000 0.534 115 S N 0.325 116.218 115.700 0.322 0.000 2.543 115 S HA 0.635 5.106 4.470 0.000 0.000 0.274 115 S C -1.808 172.929 174.600 0.228 0.000 1.149 115 S CA -0.541 57.785 58.200 0.209 0.000 0.866 115 S CB 0.744 64.010 63.200 0.110 0.000 1.111 115 S HN 0.219 nan 8.310 nan 0.000 0.457 116 Y N 0.456 120.775 120.300 0.030 0.000 2.597 116 Y HA 0.839 5.389 4.550 0.000 0.000 0.340 116 Y C -0.746 175.166 175.900 0.021 0.000 1.097 116 Y CA -0.765 57.346 58.100 0.018 0.000 1.037 116 Y CB 1.080 39.516 38.460 -0.039 0.000 1.305 116 Y HN 0.689 nan 8.280 nan 0.000 0.463 117 S N 1.017 116.855 115.700 0.230 0.000 2.548 117 S HA 0.803 5.273 4.470 0.000 0.000 0.286 117 S C -1.187 173.545 174.600 0.220 0.000 1.098 117 S CA -0.530 57.753 58.200 0.138 0.000 0.930 117 S CB 1.951 65.195 63.200 0.074 0.000 1.070 117 S HN 1.114 nan 8.310 nan 0.000 0.480 118 T N 1.541 116.202 114.554 0.178 0.000 2.928 118 T HA 0.658 5.008 4.350 0.000 0.000 0.296 118 T C -1.290 173.479 174.700 0.114 0.000 1.000 118 T CA -0.202 61.995 62.100 0.161 0.000 0.989 118 T CB 1.456 70.432 68.868 0.180 0.000 1.005 118 T HN 0.764 nan 8.240 nan 0.000 0.442 119 T N 3.458 118.088 114.554 0.127 0.000 2.861 119 T HA 0.764 5.115 4.350 0.000 0.000 0.287 119 T C -0.603 174.181 174.700 0.140 0.000 1.003 119 T CA -0.562 61.601 62.100 0.105 0.000 0.977 119 T CB 1.478 70.386 68.868 0.067 0.000 0.996 119 T HN 0.852 nan 8.240 nan 0.000 0.448 120 A N 2.603 125.469 122.820 0.077 0.000 2.317 120 A HA 0.786 5.106 4.320 0.000 0.000 0.327 120 A C -0.562 177.063 177.584 0.069 0.000 1.178 120 A CA -0.599 51.469 52.037 0.053 0.000 0.817 120 A CB 0.836 19.815 19.000 -0.035 0.000 1.189 120 A HN 0.667 nan 8.150 nan 0.000 0.489 121 V N 3.078 123.047 119.914 0.091 0.000 2.384 121 V HA 0.450 4.570 4.120 0.000 0.000 0.287 121 V C -0.505 175.558 176.094 -0.052 0.000 1.020 121 V CA -0.406 61.924 62.300 0.050 0.000 0.850 121 V CB 1.492 33.397 31.823 0.137 0.000 0.987 121 V HN 0.635 nan 8.190 nan 0.000 0.436 122 V N 4.753 124.596 119.914 -0.119 0.000 2.407 122 V HA 0.665 4.786 4.120 0.000 0.000 0.291 122 V C 0.300 176.277 176.094 -0.195 0.000 1.018 122 V CA -0.290 61.836 62.300 -0.290 0.000 0.842 122 V CB 1.686 33.300 31.823 -0.348 0.000 0.996 122 V HN 1.028 nan 8.190 nan 0.000 0.426 123 T N 1.312 115.753 114.554 -0.189 0.000 2.807 123 T HA 0.731 5.081 4.350 0.000 0.000 0.277 123 T C -0.195 174.446 174.700 -0.097 0.000 1.006 123 T CA -0.614 61.421 62.100 -0.108 0.000 1.006 123 T CB 2.085 70.915 68.868 -0.064 0.000 1.274 123 T HN 0.825 nan 8.240 nan 0.000 0.569 124 N N 0.000 118.668 118.700 -0.053 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 124 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667