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 3hj0_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.242 177.300 -0.096 0.000 1.155 11 P CA 0.000 63.109 63.100 0.016 0.000 0.800 11 P CB 0.000 31.748 31.700 0.080 0.000 0.726 12 L N 1.327 122.395 121.223 -0.258 0.000 2.439 12 L HA 0.774 5.103 4.340 -0.018 0.000 0.270 12 L C -1.118 175.632 176.870 -0.199 0.000 0.972 12 L CA -0.551 54.108 54.840 -0.301 0.000 0.836 12 L CB 2.121 43.810 42.059 -0.616 0.000 1.255 12 L HN 0.107 nan 8.230 nan 0.000 0.404 13 M N 4.975 124.476 119.600 -0.165 0.000 2.464 13 M HA 0.734 5.203 4.480 -0.018 0.000 0.308 13 M C -1.802 174.378 176.300 -0.200 0.000 1.127 13 M CA -0.700 54.462 55.300 -0.230 0.000 0.913 13 M CB 2.120 34.576 32.600 -0.241 0.000 1.689 13 M HN 0.385 nan 8.290 nan 0.000 0.445 14 V N 3.931 123.711 119.914 -0.224 0.000 2.540 14 V HA 0.562 4.672 4.120 -0.018 0.000 0.302 14 V C -0.794 175.192 176.094 -0.181 0.000 1.035 14 V CA -0.748 61.451 62.300 -0.168 0.000 0.873 14 V CB 1.934 33.675 31.823 -0.136 0.000 0.992 14 V HN 0.805 nan 8.190 nan 0.000 0.428 15 K N 3.361 123.677 120.400 -0.139 0.000 2.397 15 K HA 0.823 5.132 4.320 -0.018 0.000 0.253 15 K C -1.841 174.694 176.600 -0.109 0.000 0.932 15 K CA -0.490 55.725 56.287 -0.120 0.000 0.795 15 K CB 2.238 34.681 32.500 -0.094 0.000 1.159 15 K HN 0.492 nan 8.250 nan 0.000 0.424 16 V N 5.354 125.194 119.914 -0.123 0.000 2.588 16 V HA 0.506 4.616 4.120 -0.018 0.000 0.304 16 V C -0.633 175.375 176.094 -0.143 0.000 1.042 16 V CA -0.898 61.310 62.300 -0.153 0.000 0.877 16 V CB 1.541 33.225 31.823 -0.232 0.000 0.996 16 V HN 0.699 nan 8.190 nan 0.000 0.425 17 L N 2.975 124.132 121.223 -0.110 0.000 2.341 17 L HA 0.681 5.011 4.340 -0.018 0.000 0.267 17 L C -0.976 175.866 176.870 -0.046 0.000 1.009 17 L CA -0.577 54.225 54.840 -0.062 0.000 0.819 17 L CB 2.403 44.455 42.059 -0.011 0.000 1.323 17 L HN 0.586 nan 8.230 nan 0.000 0.425 18 D N 0.980 121.386 120.400 0.010 0.000 2.381 18 D HA 0.401 5.031 4.640 -0.018 0.000 0.235 18 D C 0.265 176.675 176.300 0.184 0.000 1.068 18 D CA -0.374 53.696 54.000 0.116 0.000 0.832 18 D CB 2.301 43.181 40.800 0.133 0.000 1.101 18 D HN 0.597 nan 8.370 nan 0.000 0.515 19 A N 3.247 126.217 122.820 0.251 0.000 2.169 19 A HA 0.070 4.379 4.320 -0.018 0.000 0.212 19 A C 1.793 179.497 177.584 0.200 0.000 1.153 19 A CA 0.406 52.561 52.037 0.197 0.000 0.756 19 A CB 0.177 19.289 19.000 0.186 0.000 0.813 19 A HN 0.470 nan 8.150 nan 0.000 0.471 20 V N -0.412 119.675 119.914 0.289 0.000 2.426 20 V HA -0.064 4.045 4.120 -0.018 0.000 0.242 20 V C 2.347 178.552 176.094 0.184 0.000 1.036 20 V CA 1.569 64.011 62.300 0.237 0.000 1.044 20 V CB -0.507 31.508 31.823 0.319 0.000 0.688 20 V HN 0.503 nan 8.190 nan 0.000 0.462 21 R N 0.010 120.631 120.500 0.202 0.000 2.290 21 R HA 0.274 4.603 4.340 -0.018 0.000 0.197 21 R C 1.328 177.691 176.300 0.104 0.000 0.913 21 R CA 0.668 56.852 56.100 0.140 0.000 1.040 21 R CB 0.370 30.755 30.300 0.141 0.000 0.992 21 R HN 0.534 nan 8.270 nan 0.000 0.500 22 G N 2.314 111.179 108.800 0.108 0.000 2.324 22 G HA2 -0.268 3.681 3.960 -0.018 0.000 0.292 22 G HA3 -0.268 3.681 3.960 -0.018 0.000 0.292 22 G C -0.174 174.764 174.900 0.062 0.000 1.079 22 G CA 0.526 45.673 45.100 0.077 0.000 1.026 22 G HN 0.449 nan 8.290 nan 0.000 0.506 23 S N -1.554 114.186 115.700 0.066 0.000 2.607 23 S HA 0.883 5.342 4.470 -0.018 0.000 0.273 23 S C -3.052 171.566 174.600 0.030 0.000 1.148 23 S CA -1.365 56.865 58.200 0.049 0.000 0.833 23 S CB 2.856 66.093 63.200 0.061 0.000 1.130 23 S HN 0.127 nan 8.310 nan 0.000 0.470 24 P HA 0.353 nan 4.420 nan 0.000 0.268 24 P C -0.996 176.286 177.300 -0.029 0.000 1.208 24 P CA -0.178 62.912 63.100 -0.017 0.000 0.777 24 P CB 0.223 31.915 31.700 -0.013 0.000 0.875 25 A N 3.480 126.224 122.820 -0.127 0.000 2.366 25 A HA 0.426 4.736 4.320 -0.018 0.000 0.322 25 A C 0.052 177.537 177.584 -0.165 0.000 1.397 25 A CA -0.511 51.362 52.037 -0.273 0.000 0.984 25 A CB -0.811 17.748 19.000 -0.735 0.000 1.149 25 A HN 0.440 nan 8.150 nan 0.000 0.540 26 I N 2.015 122.601 120.570 0.025 0.000 2.440 26 I HA 0.196 4.356 4.170 -0.018 0.000 0.294 26 I C 0.344 176.496 176.117 0.058 0.000 0.995 26 I CA -0.522 60.795 61.300 0.028 0.000 1.306 26 I CB 0.803 38.827 38.000 0.041 0.000 1.407 26 I HN 0.707 nan 8.210 nan 0.000 0.501 27 N N 2.563 121.269 118.700 0.009 0.000 2.754 27 N HA -0.135 4.594 4.740 -0.018 0.000 0.248 27 N C -0.842 174.681 175.510 0.022 0.000 1.093 27 N CA 0.355 53.413 53.050 0.013 0.000 0.699 27 N CB -0.907 37.596 38.487 0.026 0.000 1.016 27 N HN 0.264 nan 8.380 nan 0.000 0.552 28 V N 0.566 120.461 119.914 -0.032 0.000 2.461 28 V HA 0.549 4.659 4.120 -0.018 0.000 0.275 28 V C 1.063 177.120 176.094 -0.063 0.000 1.047 28 V CA -0.724 61.538 62.300 -0.063 0.000 0.955 28 V CB 1.502 33.191 31.823 -0.223 0.000 0.988 28 V HN 0.369 nan 8.190 nan 0.000 0.471 29 A N 5.368 128.173 122.820 -0.025 0.000 2.440 29 A HA 0.606 4.916 4.320 -0.018 0.000 0.251 29 A C -0.345 177.217 177.584 -0.037 0.000 1.089 29 A CA -0.156 51.860 52.037 -0.035 0.000 0.779 29 A CB 0.373 19.405 19.000 0.053 0.000 1.022 29 A HN 0.727 nan 8.150 nan 0.000 0.492 30 V N 3.980 123.814 119.914 -0.133 0.000 2.577 30 V HA 0.378 4.487 4.120 -0.018 0.000 0.303 30 V C -1.005 174.938 176.094 -0.253 0.000 1.042 30 V CA -0.524 61.710 62.300 -0.111 0.000 0.872 30 V CB 1.614 33.364 31.823 -0.123 0.000 0.998 30 V HN 0.994 nan 8.190 nan 0.000 0.423 31 H N 2.078 121.081 119.070 -0.111 0.000 2.489 31 H HA 0.726 5.271 4.556 -0.018 0.000 0.343 31 H C -0.589 174.567 175.328 -0.286 0.000 1.086 31 H CA -0.542 55.362 56.048 -0.241 0.000 1.198 31 H CB 2.050 31.659 29.762 -0.255 0.000 1.490 31 H HN 0.449 nan 8.280 nan 0.000 0.504 32 V N 4.355 124.117 119.914 -0.253 0.000 2.483 32 V HA 0.418 4.527 4.120 -0.018 0.000 0.295 32 V C -0.643 175.288 176.094 -0.272 0.000 1.035 32 V CA -0.652 61.600 62.300 -0.080 0.000 0.896 32 V CB 0.711 32.634 31.823 0.167 0.000 0.986 32 V HN 0.540 nan 8.190 nan 0.000 0.447 33 F N 2.599 122.667 119.950 0.197 0.000 2.577 33 F HA 0.731 5.248 4.527 -0.018 0.000 0.318 33 F C 0.130 176.061 175.800 0.218 0.000 1.065 33 F CA -0.815 57.326 58.000 0.236 0.000 0.929 33 F CB 1.996 41.079 39.000 0.138 0.000 1.237 33 F HN 0.312 nan 8.300 nan 0.000 0.468 34 R N 1.665 122.370 120.500 0.342 0.000 2.599 34 R HA 0.394 4.723 4.340 -0.018 0.000 0.295 34 R C -0.957 175.354 176.300 0.018 0.000 0.963 34 R CA -0.917 55.118 56.100 -0.109 0.000 0.883 34 R CB 1.574 31.599 30.300 -0.459 0.000 1.171 34 R HN 0.703 nan 8.270 nan 0.000 0.450 35 K N 2.629 122.896 120.400 -0.221 0.000 2.379 35 K HA 0.255 4.565 4.320 -0.018 0.000 0.284 35 K C -0.609 175.783 176.600 -0.347 0.000 1.044 35 K CA -0.083 55.892 56.287 -0.519 0.000 0.974 35 K CB 1.020 33.055 32.500 -0.775 0.000 0.962 35 K HN 0.663 nan 8.250 nan 0.000 0.474 36 A N 3.254 125.899 122.820 -0.292 0.000 2.246 36 A HA 0.466 4.775 4.320 -0.018 0.000 0.291 36 A C 1.047 178.511 177.584 -0.199 0.000 1.103 36 A CA 0.280 52.204 52.037 -0.188 0.000 0.844 36 A CB 0.615 19.544 19.000 -0.120 0.000 1.136 36 A HN 0.914 nan 8.150 nan 0.000 0.500 37 A N -0.074 122.663 122.820 -0.139 0.000 2.019 37 A HA -0.101 4.208 4.320 -0.018 0.000 0.219 37 A C 1.293 178.801 177.584 -0.127 0.000 1.164 37 A CA 1.985 53.948 52.037 -0.124 0.000 0.644 37 A CB -0.579 18.369 19.000 -0.086 0.000 0.805 37 A HN 0.858 nan 8.150 nan 0.000 0.449 38 D N -1.972 118.352 120.400 -0.126 0.000 2.319 38 D HA 0.077 4.706 4.640 -0.018 0.000 0.230 38 D C -0.300 175.903 176.300 -0.161 0.000 1.094 38 D CA 0.590 54.520 54.000 -0.118 0.000 0.856 38 D CB -0.276 40.472 40.800 -0.087 0.000 0.915 38 D HN 0.273 nan 8.370 nan 0.000 0.517 39 D N -0.468 119.794 120.400 -0.230 0.000 3.028 39 D HA -0.157 4.472 4.640 -0.018 0.000 0.207 39 D C -0.012 176.025 176.300 -0.439 0.000 1.100 39 D CA 1.470 55.272 54.000 -0.331 0.000 0.995 39 D CB -1.914 38.743 40.800 -0.239 0.000 1.108 39 D HN 0.596 nan 8.370 nan 0.000 0.421 40 T N -2.996 111.358 114.554 -0.334 0.000 2.882 40 T HA 0.419 4.758 4.350 -0.018 0.000 0.287 40 T C 0.220 174.685 174.700 -0.391 0.000 1.014 40 T CA -0.527 61.391 62.100 -0.303 0.000 1.049 40 T CB 0.946 69.744 68.868 -0.117 0.000 1.001 40 T HN 0.182 nan 8.240 nan 0.000 0.525 41 W N 1.209 122.465 121.300 -0.074 0.000 2.308 41 W HA 0.396 5.045 4.660 -0.018 0.000 0.311 41 W C 0.596 177.169 176.519 0.091 0.000 1.088 41 W CA -0.741 56.573 57.345 -0.051 0.000 1.309 41 W CB 0.593 29.901 29.460 -0.253 0.000 1.229 41 W HN 0.776 nan 8.180 nan 0.000 0.427 42 E N 5.470 125.896 120.200 0.376 0.000 2.229 42 E HA 0.250 4.590 4.350 -0.018 0.000 0.283 42 E C -2.129 174.748 176.600 0.462 0.000 1.030 42 E CA -2.297 54.299 56.400 0.326 0.000 0.836 42 E CB 1.044 30.858 29.700 0.189 0.000 1.068 42 E HN 0.008 nan 8.360 nan 0.000 0.401 43 P HA -0.045 nan 4.420 nan 0.000 0.265 43 P C -0.976 176.439 177.300 0.192 0.000 1.187 43 P CA 0.414 63.623 63.100 0.183 0.000 0.766 43 P CB 0.350 32.124 31.700 0.124 0.000 0.820 44 F N 2.876 122.788 119.950 -0.062 0.000 2.496 44 F HA 0.592 5.109 4.527 -0.017 0.000 0.274 44 F C -0.099 175.685 175.800 -0.027 0.000 0.924 44 F CA 0.525 58.538 58.000 0.022 0.000 1.147 44 F CB 0.371 39.459 39.000 0.147 0.000 0.969 44 F HN 0.376 nan 8.300 nan 0.000 0.749 45 A N -0.153 122.603 122.820 -0.107 0.000 2.608 45 A HA 0.683 4.992 4.320 -0.018 0.000 0.292 45 A C -1.104 176.364 177.584 -0.194 0.000 1.066 45 A CA 0.122 52.034 52.037 -0.207 0.000 0.676 45 A CB 0.754 19.622 19.000 -0.221 0.000 1.277 45 A HN 0.570 nan 8.150 nan 0.000 0.413 46 S N -0.580 114.984 115.700 -0.227 0.000 2.615 46 S HA 0.983 5.442 4.470 -0.018 0.000 0.269 46 S C -0.195 174.249 174.600 -0.260 0.000 1.161 46 S CA -0.022 57.985 58.200 -0.322 0.000 0.817 46 S CB 1.096 63.978 63.200 -0.530 0.000 1.131 46 S HN 2.704 nan 8.310 nan 0.000 0.467 47 G N 0.207 108.836 108.800 -0.285 0.000 2.340 47 G HA2 0.532 4.481 3.960 -0.018 0.000 0.299 47 G HA3 0.532 4.481 3.960 -0.018 0.000 0.299 47 G C -2.390 172.406 174.900 -0.173 0.000 1.291 47 G CA -0.924 44.062 45.100 -0.190 0.000 0.841 47 G HN 0.714 nan 8.290 nan 0.000 0.500 48 K N 0.555 120.886 120.400 -0.115 0.000 2.316 48 K HA 0.592 4.901 4.320 -0.018 0.000 0.251 48 K C 0.057 176.612 176.600 -0.076 0.000 0.934 48 K CA -0.640 55.594 56.287 -0.089 0.000 0.802 48 K CB 2.079 34.543 32.500 -0.059 0.000 1.171 48 K HN 0.816 nan 8.250 nan 0.000 0.426 49 T N -0.814 113.692 114.554 -0.080 0.000 2.926 49 T HA 0.060 4.399 4.350 -0.018 0.000 0.307 49 T C 0.830 175.505 174.700 -0.042 0.000 1.059 49 T CA -0.646 61.410 62.100 -0.074 0.000 1.122 49 T CB 0.798 69.604 68.868 -0.103 0.000 0.972 49 T HN 0.587 nan 8.240 nan 0.000 0.545 50 S N 1.571 117.257 115.700 -0.023 0.000 2.652 50 S HA 0.218 4.677 4.470 -0.018 0.000 0.267 50 S C 1.158 175.755 174.600 -0.006 0.000 1.201 50 S CA -0.819 57.377 58.200 -0.005 0.000 0.996 50 S CB 0.384 63.596 63.200 0.020 0.000 1.054 50 S HN 0.735 nan 8.310 nan 0.000 0.561 51 E N 0.705 120.905 120.200 -0.000 0.000 2.267 51 E HA -0.092 4.247 4.350 -0.018 0.000 0.197 51 E C 1.809 178.410 176.600 0.003 0.000 0.998 51 E CA 1.381 57.782 56.400 0.002 0.000 0.830 51 E CB -0.400 29.301 29.700 0.001 0.000 0.751 51 E HN 0.764 nan 8.360 nan 0.000 0.491 52 S N -1.458 114.245 115.700 0.005 0.000 2.577 52 S HA 0.294 4.753 4.470 -0.018 0.000 0.219 52 S C 1.417 176.014 174.600 -0.005 0.000 0.962 52 S CA 0.412 58.616 58.200 0.007 0.000 0.921 52 S CB 0.582 63.795 63.200 0.022 0.000 0.789 52 S HN 0.232 nan 8.310 nan 0.000 0.497 53 G N 0.647 109.433 108.800 -0.023 0.000 2.148 53 G HA2 -0.234 3.716 3.960 -0.018 0.000 0.254 53 G HA3 -0.234 3.716 3.960 -0.018 0.000 0.254 53 G C -0.295 174.562 174.900 -0.071 0.000 0.981 53 G CA 0.237 45.301 45.100 -0.060 0.000 0.670 53 G HN 0.616 nan 8.290 nan 0.000 0.528 54 E N -0.982 119.194 120.200 -0.039 0.000 2.221 54 E HA 0.694 5.033 4.350 -0.018 0.000 0.268 54 E C -0.914 175.637 176.600 -0.082 0.000 0.933 54 E CA -1.081 55.271 56.400 -0.079 0.000 0.809 54 E CB 2.211 31.915 29.700 0.007 0.000 1.190 54 E HN 0.186 nan 8.360 nan 0.000 0.406 55 L N 3.079 124.177 121.223 -0.207 0.000 2.415 55 L HA 0.300 4.630 4.340 -0.018 0.000 0.268 55 L C -1.302 175.398 176.870 -0.283 0.000 0.984 55 L CA -0.285 54.456 54.840 -0.164 0.000 0.853 55 L CB 0.666 42.639 42.059 -0.144 0.000 1.215 55 L HN 0.559 nan 8.230 nan 0.000 0.419 56 H N 3.098 122.125 119.070 -0.072 0.000 2.595 56 H HA 0.571 5.117 4.556 -0.017 0.000 0.346 56 H C 0.747 176.028 175.328 -0.077 0.000 1.181 56 H CA 0.023 56.029 56.048 -0.070 0.000 1.242 56 H CB 1.961 31.689 29.762 -0.056 0.000 1.652 56 H HN 0.777 nan 8.280 nan 0.000 0.548 57 G N 0.928 109.754 108.800 0.044 0.000 2.143 57 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.248 57 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.248 57 G C 1.086 175.948 174.900 -0.064 0.000 0.991 57 G CA 0.556 45.650 45.100 -0.011 0.000 0.689 57 G HN 0.536 nan 8.290 nan 0.000 0.522 58 L N -0.995 120.173 121.223 -0.091 0.000 2.046 58 L HA 0.173 4.502 4.340 -0.018 0.000 0.208 58 L C 1.769 178.549 176.870 -0.150 0.000 1.077 58 L CA 2.066 56.832 54.840 -0.123 0.000 0.747 58 L CB -0.113 41.876 42.059 -0.117 0.000 0.896 58 L HN 0.474 nan 8.230 nan 0.000 0.432 59 T N -2.404 112.077 114.554 -0.122 0.000 2.681 59 T HA 0.453 4.792 4.350 -0.018 0.000 0.296 59 T C -0.894 173.783 174.700 -0.039 0.000 1.157 59 T CA -0.168 61.873 62.100 -0.097 0.000 1.025 59 T CB 1.691 70.574 68.868 0.025 0.000 1.441 59 T HN 0.185 nan 8.240 nan 0.000 0.504 60 T N -1.012 113.560 114.554 0.030 0.000 2.916 60 T HA 0.546 4.886 4.350 -0.018 0.000 0.292 60 T C 0.835 175.618 174.700 0.137 0.000 1.064 60 T CA -0.679 61.455 62.100 0.057 0.000 1.011 60 T CB 1.651 70.545 68.868 0.043 0.000 1.152 60 T HN 0.628 nan 8.240 nan 0.000 0.510 61 E N 0.264 120.539 120.200 0.125 0.000 2.085 61 E HA -0.208 4.131 4.350 -0.018 0.000 0.194 61 E C 1.757 178.463 176.600 0.176 0.000 0.994 61 E CA 1.439 57.941 56.400 0.170 0.000 0.801 61 E CB -0.067 29.707 29.700 0.123 0.000 0.743 61 E HN 0.817 nan 8.360 nan 0.000 0.453 62 E N 0.930 121.208 120.200 0.131 0.000 2.118 62 E HA -0.200 4.140 4.350 -0.018 0.000 0.195 62 E C 1.614 178.308 176.600 0.157 0.000 0.992 62 E CA 1.317 57.787 56.400 0.117 0.000 0.804 62 E CB 0.148 29.897 29.700 0.081 0.000 0.741 62 E HN 0.267 nan 8.360 nan 0.000 0.458 63 E N -1.062 119.260 120.200 0.204 0.000 2.230 63 E HA -0.050 4.289 4.350 -0.018 0.000 0.192 63 E C 0.018 176.912 176.600 0.490 0.000 0.987 63 E CA -0.067 56.505 56.400 0.286 0.000 0.841 63 E CB 0.091 29.915 29.700 0.206 0.000 0.783 63 E HN 0.150 nan 8.360 nan 0.000 0.481 64 F N 2.980 123.085 119.950 0.258 0.000 2.606 64 F HA 0.120 4.636 4.527 -0.018 0.000 0.347 64 F C 0.206 176.070 175.800 0.107 0.000 1.207 64 F CA -1.296 56.813 58.000 0.182 0.000 1.306 64 F CB -0.224 38.822 39.000 0.076 0.000 1.657 64 F HN -0.305 nan 8.300 nan 0.000 0.606 65 V N 0.364 120.291 119.914 0.021 0.000 3.133 65 V HA 0.323 4.433 4.120 -0.018 0.000 0.305 65 V C 0.511 176.497 176.094 -0.181 0.000 1.084 65 V CA -1.092 61.173 62.300 -0.057 0.000 1.089 65 V CB 0.593 32.426 31.823 0.016 0.000 1.073 65 V HN 0.454 nan 8.190 nan 0.000 0.477 66 E N 1.169 121.291 120.200 -0.130 0.000 2.467 66 E HA 0.451 4.790 4.350 -0.018 0.000 0.264 66 E C 0.410 176.929 176.600 -0.136 0.000 1.020 66 E CA 1.057 57.383 56.400 -0.123 0.000 0.945 66 E CB 0.442 30.104 29.700 -0.063 0.000 0.942 66 E HN 1.264 nan 8.360 nan 0.000 0.449 67 G N 1.293 110.003 108.800 -0.150 0.000 2.359 67 G HA2 0.135 4.085 3.960 -0.018 0.000 0.293 67 G HA3 0.135 4.085 3.960 -0.018 0.000 0.293 67 G C -1.323 173.392 174.900 -0.309 0.000 1.300 67 G CA -1.102 43.837 45.100 -0.267 0.000 0.888 67 G HN 0.393 nan 8.290 nan 0.000 0.541 68 I N 0.763 121.096 120.570 -0.395 0.000 2.331 68 I HA 0.498 4.658 4.170 -0.018 0.000 0.292 68 I C -0.737 175.116 176.117 -0.439 0.000 0.998 68 I CA -0.575 60.549 61.300 -0.294 0.000 1.267 68 I CB 1.136 39.051 38.000 -0.142 0.000 1.386 68 I HN 0.409 nan 8.210 nan 0.000 0.476 69 Y N 4.948 125.021 120.300 -0.377 0.000 2.524 69 Y HA 0.494 5.033 4.550 -0.018 0.000 0.344 69 Y C -0.075 175.661 175.900 -0.273 0.000 1.012 69 Y CA -0.885 57.011 58.100 -0.340 0.000 1.068 69 Y CB 1.903 39.969 38.460 -0.657 0.000 1.249 69 Y HN 0.373 nan 8.280 nan 0.000 0.468 70 K N 1.952 122.335 120.400 -0.029 0.000 2.426 70 K HA 0.676 4.985 4.320 -0.018 0.000 0.254 70 K C -2.056 174.586 176.600 0.071 0.000 0.936 70 K CA -0.588 55.593 56.287 -0.177 0.000 0.801 70 K CB 1.423 33.404 32.500 -0.864 0.000 1.139 70 K HN 0.544 nan 8.250 nan 0.000 0.424 71 V N 4.226 124.208 119.914 0.113 0.000 2.347 71 V HA 0.266 4.375 4.120 -0.018 0.000 0.280 71 V C -0.481 175.638 176.094 0.042 0.000 1.021 71 V CA -0.625 61.742 62.300 0.112 0.000 0.847 71 V CB 1.183 33.087 31.823 0.136 0.000 0.990 71 V HN 0.796 nan 8.190 nan 0.000 0.444 72 E N 5.024 125.257 120.200 0.055 0.000 2.133 72 E HA 0.543 4.883 4.350 -0.018 0.000 0.274 72 E C -0.992 175.607 176.600 -0.002 0.000 0.930 72 E CA -0.434 55.950 56.400 -0.027 0.000 0.770 72 E CB 2.054 31.715 29.700 -0.066 0.000 1.104 72 E HN 0.581 nan 8.360 nan 0.000 0.403 73 I N 2.858 123.402 120.570 -0.043 0.000 2.339 73 I HA 0.148 4.307 4.170 -0.018 0.000 0.290 73 I C -0.386 175.728 176.117 -0.006 0.000 0.994 73 I CA -0.751 60.517 61.300 -0.053 0.000 1.191 73 I CB 1.248 39.169 38.000 -0.132 0.000 1.343 73 I HN 0.307 nan 8.210 nan 0.000 0.458 74 D N 5.178 125.594 120.400 0.026 0.000 2.551 74 D HA 0.032 4.662 4.640 -0.018 0.000 0.223 74 D C 1.622 177.959 176.300 0.062 0.000 1.144 74 D CA 0.064 54.109 54.000 0.077 0.000 1.025 74 D CB 0.641 41.501 40.800 0.099 0.000 1.085 74 D HN 0.633 nan 8.370 nan 0.000 0.506 75 T N -1.639 112.955 114.554 0.068 0.000 2.821 75 T HA -0.183 4.156 4.350 -0.018 0.000 0.267 75 T C 1.748 176.587 174.700 0.232 0.000 1.046 75 T CA 0.677 62.831 62.100 0.090 0.000 1.139 75 T CB 0.220 69.175 68.868 0.145 0.000 0.871 75 T HN 0.192 nan 8.240 nan 0.000 0.454 76 K N 1.014 121.549 120.400 0.226 0.000 2.026 76 K HA -0.074 4.236 4.320 -0.018 0.000 0.208 76 K C 2.585 179.297 176.600 0.187 0.000 1.048 76 K CA 1.517 57.942 56.287 0.230 0.000 0.929 76 K CB -0.328 32.253 32.500 0.135 0.000 0.713 76 K HN 0.338 nan 8.250 nan 0.000 0.439 77 S N 0.013 115.791 115.700 0.131 0.000 2.382 77 S HA -0.166 4.293 4.470 -0.018 0.000 0.228 77 S C 1.553 176.195 174.600 0.071 0.000 1.027 77 S CA 1.181 59.436 58.200 0.091 0.000 0.991 77 S CB -0.456 62.789 63.200 0.076 0.000 0.823 77 S HN 0.422 nan 8.310 nan 0.000 0.469 78 Y N 0.929 121.185 120.300 -0.074 0.000 2.097 78 Y HA -0.222 4.316 4.550 -0.019 0.000 0.282 78 Y C 1.888 177.683 175.900 -0.175 0.000 1.152 78 Y CA 1.443 59.418 58.100 -0.208 0.000 1.136 78 Y CB -0.622 37.591 38.460 -0.411 0.000 0.975 78 Y HN 0.286 nan 8.280 nan 0.000 0.498 79 W N 0.763 122.074 121.300 0.018 0.000 2.381 79 W HA -0.121 4.530 4.660 -0.014 0.000 0.301 79 W C 2.429 178.898 176.519 -0.082 0.000 1.205 79 W CA 1.256 58.567 57.345 -0.057 0.000 1.285 79 W CB -0.190 29.314 29.460 0.074 0.000 1.133 79 W HN -0.105 nan 8.180 nan 0.000 0.521 80 K N 0.050 120.555 120.400 0.176 0.000 2.147 80 K HA -0.096 4.213 4.320 -0.018 0.000 0.205 80 K C 2.143 178.758 176.600 0.025 0.000 1.049 80 K CA 1.250 57.594 56.287 0.095 0.000 0.936 80 K CB -0.448 32.101 32.500 0.081 0.000 0.722 80 K HN 0.109 nan 8.250 nan 0.000 0.446 81 A N 0.941 123.741 122.820 -0.034 0.000 2.121 81 A HA -0.042 4.267 4.320 -0.018 0.000 0.218 81 A C 1.767 179.296 177.584 -0.092 0.000 1.154 81 A CA 0.953 52.949 52.037 -0.068 0.000 0.679 81 A CB -0.277 18.668 19.000 -0.092 0.000 0.795 81 A HN 0.170 nan 8.150 nan 0.000 0.458 82 L N -1.463 119.692 121.223 -0.114 0.000 2.607 82 L HA 0.256 4.585 4.340 -0.018 0.000 0.228 82 L C 1.494 178.374 176.870 0.018 0.000 1.123 82 L CA 0.450 55.245 54.840 -0.075 0.000 0.890 82 L CB -0.031 41.949 42.059 -0.133 0.000 1.103 82 L HN 0.510 nan 8.230 nan 0.000 0.468 83 G N 1.253 110.072 108.800 0.032 0.000 2.147 83 G HA2 -0.271 3.678 3.960 -0.018 0.000 0.244 83 G HA3 -0.271 3.678 3.960 -0.018 0.000 0.244 83 G C 0.019 174.961 174.900 0.070 0.000 1.005 83 G CA -0.054 45.074 45.100 0.046 0.000 0.713 83 G HN 0.306 nan 8.290 nan 0.000 0.515 84 I N 0.703 121.342 120.570 0.116 0.000 2.474 84 I HA 0.471 4.631 4.170 -0.018 0.000 0.294 84 I C 0.527 176.702 176.117 0.098 0.000 1.005 84 I CA -0.797 60.570 61.300 0.112 0.000 1.113 84 I CB 2.067 40.172 38.000 0.176 0.000 1.289 84 I HN 0.108 nan 8.210 nan 0.000 0.436 85 S N 7.552 123.277 115.700 0.041 0.000 2.465 85 S HA 0.476 4.936 4.470 -0.018 0.000 0.279 85 S C -2.293 172.269 174.600 -0.062 0.000 1.201 85 S CA -1.042 57.172 58.200 0.024 0.000 1.053 85 S CB 0.358 63.582 63.200 0.040 0.000 0.953 85 S HN 0.384 nan 8.310 nan 0.000 0.488 86 P HA 0.352 nan 4.420 nan 0.000 0.289 86 P C 0.149 177.270 177.300 -0.298 0.000 1.302 86 P CA -0.762 62.201 63.100 -0.229 0.000 0.923 86 P CB 1.034 32.747 31.700 0.023 0.000 1.238 87 F N 0.868 120.403 119.950 -0.691 0.000 2.179 87 F HA 0.080 4.603 4.527 -0.006 0.000 0.292 87 F C 0.861 176.416 175.800 -0.408 0.000 1.089 87 F CA 1.053 58.607 58.000 -0.742 0.000 1.295 87 F CB -0.652 37.669 39.000 -1.132 0.000 1.041 87 F HN 0.298 nan 8.300 nan 0.000 0.487 88 H N 0.468 119.451 119.070 -0.145 0.000 2.505 88 H HA 0.162 4.706 4.556 -0.021 0.000 0.351 88 H C 1.261 176.493 175.328 -0.160 0.000 1.151 88 H CA -0.115 55.832 56.048 -0.168 0.000 1.339 88 H CB 0.702 30.540 29.762 0.127 0.000 1.483 88 H HN 0.049 nan 8.280 nan 0.000 0.558 89 E N 1.427 121.544 120.200 -0.139 0.000 2.106 89 E HA -0.078 4.261 4.350 -0.018 0.000 0.192 89 E C 0.331 176.899 176.600 -0.053 0.000 0.984 89 E CA 1.200 57.502 56.400 -0.163 0.000 0.806 89 E CB 0.126 29.631 29.700 -0.325 0.000 0.750 89 E HN 0.773 nan 8.360 nan 0.000 0.458 90 H N -3.454 115.657 119.070 0.067 0.000 2.904 90 H HA 0.621 5.167 4.556 -0.017 0.000 0.290 90 H C -1.423 173.859 175.328 -0.076 0.000 1.437 90 H CA -0.801 55.248 56.048 0.003 0.000 1.147 90 H CB 0.831 30.582 29.762 -0.018 0.000 1.824 90 H HN -0.051 nan 8.280 nan 0.000 0.505 91 A N 1.616 124.418 122.820 -0.029 0.000 2.318 91 A HA 0.535 4.844 4.320 -0.018 0.000 0.324 91 A C -0.664 176.867 177.584 -0.088 0.000 1.170 91 A CA -0.659 51.159 52.037 -0.364 0.000 0.810 91 A CB 1.142 19.531 19.000 -1.018 0.000 1.198 91 A HN 0.621 nan 8.150 nan 0.000 0.484 92 E N 1.730 121.946 120.200 0.027 0.000 2.248 92 E HA 0.572 4.911 4.350 -0.018 0.000 0.267 92 E C -1.477 175.162 176.600 0.064 0.000 0.877 92 E CA -1.118 55.297 56.400 0.026 0.000 0.759 92 E CB 1.097 30.806 29.700 0.015 0.000 1.182 92 E HN 0.193 nan 8.360 nan 0.000 0.418 93 V N 2.352 122.306 119.914 0.067 0.000 2.378 93 V HA 0.447 4.557 4.120 -0.018 0.000 0.288 93 V C -0.509 175.715 176.094 0.217 0.000 1.016 93 V CA -0.880 61.509 62.300 0.148 0.000 0.840 93 V CB 1.594 33.499 31.823 0.137 0.000 0.994 93 V HN 0.594 nan 8.190 nan 0.000 0.431 94 V N 6.702 126.753 119.914 0.228 0.000 2.487 94 V HA 0.734 4.843 4.120 -0.018 0.000 0.298 94 V C -0.534 175.754 176.094 0.322 0.000 1.028 94 V CA -0.516 61.904 62.300 0.200 0.000 0.860 94 V CB 1.275 33.175 31.823 0.129 0.000 0.991 94 V HN 0.834 nan 8.190 nan 0.000 0.427 95 F N 1.187 121.221 119.950 0.141 0.000 2.686 95 F HA 0.779 5.295 4.527 -0.018 0.000 0.311 95 F C -0.531 175.352 175.800 0.137 0.000 1.128 95 F CA -0.866 57.212 58.000 0.130 0.000 0.946 95 F CB 1.536 40.608 39.000 0.121 0.000 1.336 95 F HN 0.221 nan 8.300 nan 0.000 0.457 96 T N 2.093 116.770 114.554 0.205 0.000 2.767 96 T HA 0.692 5.032 4.350 -0.018 0.000 0.288 96 T C -0.103 174.725 174.700 0.213 0.000 0.963 96 T CA -0.221 61.930 62.100 0.085 0.000 1.019 96 T CB 1.140 70.056 68.868 0.081 0.000 0.923 96 T HN 0.904 nan 8.240 nan 0.000 0.468 97 A N 4.442 127.281 122.820 0.031 0.000 2.362 97 A HA 0.541 4.850 4.320 -0.018 0.000 0.276 97 A C 0.177 177.791 177.584 0.051 0.000 1.153 97 A CA -0.583 51.424 52.037 -0.050 0.000 0.813 97 A CB 0.102 18.754 19.000 -0.580 0.000 1.081 97 A HN 0.750 nan 8.150 nan 0.000 0.507 98 N N 2.084 120.908 118.700 0.206 0.000 2.448 98 N HA 0.175 4.904 4.740 -0.018 0.000 0.279 98 N C -0.726 174.874 175.510 0.150 0.000 1.025 98 N CA -0.469 52.666 53.050 0.142 0.000 0.898 98 N CB 1.968 40.541 38.487 0.143 0.000 1.303 98 N HN 0.559 nan 8.380 nan 0.000 0.495 99 D N 0.274 120.727 120.400 0.088 0.000 2.310 99 D HA -0.045 4.585 4.640 -0.018 0.000 0.212 99 D C 1.054 177.393 176.300 0.065 0.000 0.965 99 D CA 1.113 55.162 54.000 0.082 0.000 0.879 99 D CB 0.305 41.136 40.800 0.052 0.000 0.921 99 D HN 0.356 nan 8.370 nan 0.000 0.510 100 S N -0.369 115.365 115.700 0.057 0.000 2.515 100 S HA 0.117 4.576 4.470 -0.018 0.000 0.231 100 S C 1.210 175.830 174.600 0.034 0.000 0.987 100 S CA 0.391 58.615 58.200 0.040 0.000 0.936 100 S CB 0.315 63.536 63.200 0.035 0.000 0.766 100 S HN 0.297 nan 8.310 nan 0.000 0.528 101 G N 1.623 110.449 108.800 0.043 0.000 2.642 101 G HA2 0.575 4.524 3.960 -0.018 0.000 0.291 101 G HA3 0.575 4.524 3.960 -0.018 0.000 0.291 101 G C -3.083 171.800 174.900 -0.028 0.000 1.345 101 G CA -1.806 43.300 45.100 0.009 0.000 1.043 101 G HN 0.046 nan 8.290 nan 0.000 0.528 102 P HA 0.189 nan 4.420 nan 0.000 0.273 102 P C 0.405 177.590 177.300 -0.191 0.000 1.250 102 P CA -0.310 62.716 63.100 -0.123 0.000 0.793 102 P CB 0.758 32.371 31.700 -0.145 0.000 1.011 103 R N 0.518 120.953 120.500 -0.107 0.000 2.237 103 R HA 0.150 4.479 4.340 -0.018 0.000 0.195 103 R C 0.303 176.625 176.300 0.036 0.000 0.956 103 R CA 0.558 56.665 56.100 0.012 0.000 1.029 103 R CB -0.052 30.278 30.300 0.051 0.000 0.972 103 R HN 0.476 nan 8.270 nan 0.000 0.493 104 R N 0.754 121.190 120.500 -0.106 0.000 2.437 104 R HA 0.365 4.694 4.340 -0.018 0.000 0.310 104 R C -1.354 174.852 176.300 -0.156 0.000 0.955 104 R CA -0.570 55.515 56.100 -0.024 0.000 0.851 104 R CB 1.323 31.612 30.300 -0.018 0.000 1.161 104 R HN -0.074 nan 8.270 nan 0.000 0.446 105 Y N 0.706 120.993 120.300 -0.022 0.000 2.328 105 Y HA 0.324 4.863 4.550 -0.019 0.000 0.337 105 Y C 0.245 176.066 175.900 -0.132 0.000 0.966 105 Y CA -0.699 57.355 58.100 -0.076 0.000 1.136 105 Y CB 2.270 40.691 38.460 -0.064 0.000 1.170 105 Y HN 0.416 nan 8.280 nan 0.000 0.470 106 T N 5.346 119.892 114.554 -0.013 0.000 2.770 106 T HA 0.484 4.823 4.350 -0.018 0.000 0.283 106 T C -0.434 174.212 174.700 -0.090 0.000 0.988 106 T CA -0.522 61.539 62.100 -0.065 0.000 0.957 106 T CB 0.407 69.235 68.868 -0.066 0.000 0.930 106 T HN 0.262 nan 8.240 nan 0.000 0.443 107 I N 3.475 123.976 120.570 -0.114 0.000 2.312 107 I HA 0.554 4.714 4.170 -0.018 0.000 0.290 107 I C 0.410 176.473 176.117 -0.089 0.000 1.008 107 I CA -0.917 60.311 61.300 -0.120 0.000 1.226 107 I CB 0.504 38.428 38.000 -0.128 0.000 1.371 107 I HN 0.645 nan 8.210 nan 0.000 0.468 108 A N 5.629 128.410 122.820 -0.065 0.000 2.337 108 A HA 0.935 5.244 4.320 -0.018 0.000 0.329 108 A C -0.406 177.161 177.584 -0.028 0.000 1.146 108 A CA -0.499 51.507 52.037 -0.052 0.000 0.800 108 A CB 1.496 20.473 19.000 -0.039 0.000 1.220 108 A HN 0.800 nan 8.150 nan 0.000 0.472 109 A N 1.323 124.121 122.820 -0.035 0.000 2.393 109 A HA 0.693 5.003 4.320 -0.018 0.000 0.306 109 A C -1.445 176.139 177.584 0.001 0.000 1.050 109 A CA -0.421 51.611 52.037 -0.009 0.000 0.724 109 A CB 1.302 20.262 19.000 -0.066 0.000 1.248 109 A HN 1.604 nan 8.150 nan 0.000 0.424 110 L N 3.068 124.331 121.223 0.066 0.000 2.343 110 L HA 0.658 4.987 4.340 -0.018 0.000 0.278 110 L C -1.328 175.644 176.870 0.171 0.000 0.996 110 L CA -0.236 54.657 54.840 0.087 0.000 0.831 110 L CB 0.912 43.023 42.059 0.086 0.000 1.232 110 L HN 0.617 nan 8.230 nan 0.000 0.413 111 L N 4.248 125.585 121.223 0.189 0.000 2.309 111 L HA 0.702 5.031 4.340 -0.018 0.000 0.282 111 L C 0.046 177.256 176.870 0.567 0.000 1.036 111 L CA -0.336 54.726 54.840 0.370 0.000 0.806 111 L CB 1.662 43.886 42.059 0.275 0.000 1.220 111 L HN 0.629 nan 8.230 nan 0.000 0.429 112 S N 1.897 117.914 115.700 0.529 0.000 2.667 112 S HA 0.466 4.926 4.470 -0.018 0.000 0.292 112 S C -2.074 172.520 174.600 -0.010 0.000 1.126 112 S CA -1.009 57.366 58.200 0.292 0.000 0.881 112 S CB 2.309 65.606 63.200 0.163 0.000 1.132 112 S HN 0.354 nan 8.310 nan 0.000 0.492 113 P HA -0.028 nan 4.420 nan 0.000 0.216 113 P C 0.092 177.275 177.300 -0.194 0.000 1.150 113 P CA 1.348 64.032 63.100 -0.694 0.000 0.837 113 P CB 0.053 31.415 31.700 -0.563 0.000 0.786 114 Y N -1.328 118.932 120.300 -0.067 0.000 2.584 114 Y HA 0.302 4.842 4.550 -0.018 0.000 0.254 114 Y C 0.747 176.707 175.900 0.100 0.000 1.177 114 Y CA -0.145 57.929 58.100 -0.043 0.000 1.216 114 Y CB 0.293 38.625 38.460 -0.213 0.000 1.172 114 Y HN -0.085 nan 8.280 nan 0.000 0.529 115 S N -0.572 115.344 115.700 0.360 0.000 2.547 115 S HA 0.713 5.173 4.470 -0.018 0.000 0.270 115 S C -1.417 173.369 174.600 0.311 0.000 1.150 115 S CA -0.726 57.635 58.200 0.269 0.000 0.850 115 S CB 1.570 64.841 63.200 0.118 0.000 1.118 115 S HN 0.206 nan 8.310 nan 0.000 0.461 116 Y N -1.279 119.085 120.300 0.107 0.000 2.597 116 Y HA 0.870 5.415 4.550 -0.008 0.000 0.340 116 Y C -0.965 174.959 175.900 0.041 0.000 1.097 116 Y CA -1.005 57.135 58.100 0.066 0.000 1.037 116 Y CB 1.107 39.580 38.460 0.021 0.000 1.305 116 Y HN 0.696 nan 8.280 nan 0.000 0.463 117 S N 0.966 116.797 115.700 0.218 0.000 2.536 117 S HA 0.772 5.231 4.470 -0.018 0.000 0.298 117 S C -1.012 173.699 174.600 0.184 0.000 1.083 117 S CA -0.758 57.522 58.200 0.133 0.000 0.995 117 S CB 1.928 65.174 63.200 0.077 0.000 1.058 117 S HN 0.837 nan 8.310 nan 0.000 0.488 118 T N 0.923 115.561 114.554 0.139 0.000 2.916 118 T HA 0.710 5.050 4.350 -0.018 0.000 0.305 118 T C -1.080 173.653 174.700 0.055 0.000 1.119 118 T CA -0.269 61.893 62.100 0.103 0.000 1.008 118 T CB 1.896 70.847 68.868 0.137 0.000 1.129 118 T HN 0.577 nan 8.240 nan 0.000 0.480 119 T N 1.385 115.952 114.554 0.022 0.000 2.864 119 T HA 0.797 5.136 4.350 -0.018 0.000 0.299 119 T C -1.542 173.141 174.700 -0.029 0.000 1.166 119 T CA -0.274 61.828 62.100 0.003 0.000 1.007 119 T CB 1.391 70.260 68.868 0.002 0.000 1.219 119 T HN 0.947 nan 8.240 nan 0.000 0.506 120 A N 1.812 124.609 122.820 -0.038 0.000 2.342 120 A HA 0.760 5.069 4.320 -0.018 0.000 0.323 120 A C -1.093 176.458 177.584 -0.056 0.000 1.125 120 A CA -0.523 51.473 52.037 -0.069 0.000 0.785 120 A CB 1.239 20.189 19.000 -0.083 0.000 1.221 120 A HN 0.693 nan 8.150 nan 0.000 0.463 121 V N 3.182 123.056 119.914 -0.067 0.000 2.349 121 V HA 0.418 4.527 4.120 -0.018 0.000 0.284 121 V C -0.578 175.454 176.094 -0.103 0.000 1.014 121 V CA -0.473 61.787 62.300 -0.067 0.000 0.826 121 V CB 1.165 32.957 31.823 -0.052 0.000 1.009 121 V HN 0.614 nan 8.190 nan 0.000 0.431 122 V N 4.689 124.523 119.914 -0.133 0.000 2.350 122 V HA 0.727 4.836 4.120 -0.018 0.000 0.285 122 V C 0.275 176.258 176.094 -0.185 0.000 1.014 122 V CA -0.208 61.946 62.300 -0.244 0.000 0.831 122 V CB 1.689 33.321 31.823 -0.318 0.000 1.000 122 V HN 1.005 nan 8.190 nan 0.000 0.433 123 T N 1.255 115.704 114.554 -0.175 0.000 2.887 123 T HA 0.619 4.959 4.350 -0.018 0.000 0.292 123 T C -0.592 174.051 174.700 -0.095 0.000 1.087 123 T CA -0.906 61.130 62.100 -0.107 0.000 1.009 123 T CB 2.429 71.256 68.868 -0.069 0.000 1.203 123 T HN 0.360 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.665 118.700 -0.059 0.000 1.763 124 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 124 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667