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 3imt_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 0.000 177.273 177.300 -0.045 0.000 1.155 11 P CA 0.000 63.133 63.100 0.054 0.000 0.800 11 P CB 0.000 31.787 31.700 0.145 0.000 0.726 12 L N 1.430 122.522 121.223 -0.218 0.000 2.441 12 L HA 0.764 5.095 4.340 -0.014 0.000 0.270 12 L C -1.181 175.579 176.870 -0.183 0.000 0.973 12 L CA -0.344 54.327 54.840 -0.282 0.000 0.842 12 L CB 2.120 43.806 42.059 -0.621 0.000 1.239 12 L HN -0.002 nan 8.230 nan 0.000 0.406 13 M N 5.142 124.654 119.600 -0.147 0.000 2.464 13 M HA 0.644 5.116 4.480 -0.014 0.000 0.308 13 M C -1.816 174.370 176.300 -0.190 0.000 1.127 13 M CA -0.630 54.544 55.300 -0.210 0.000 0.913 13 M CB 2.244 34.712 32.600 -0.220 0.000 1.689 13 M HN 0.362 nan 8.290 nan 0.000 0.445 14 V N 4.156 123.938 119.914 -0.219 0.000 2.540 14 V HA 0.550 4.661 4.120 -0.014 0.000 0.302 14 V C -0.650 175.333 176.094 -0.185 0.000 1.035 14 V CA -0.829 61.370 62.300 -0.168 0.000 0.873 14 V CB 2.134 33.874 31.823 -0.138 0.000 0.992 14 V HN 0.833 nan 8.190 nan 0.000 0.428 15 K N 3.423 123.736 120.400 -0.145 0.000 2.397 15 K HA 0.809 5.120 4.320 -0.014 0.000 0.253 15 K C -1.796 174.734 176.600 -0.117 0.000 0.932 15 K CA -0.469 55.741 56.287 -0.129 0.000 0.795 15 K CB 2.147 34.586 32.500 -0.102 0.000 1.159 15 K HN 0.490 nan 8.250 nan 0.000 0.424 16 V N 5.509 125.342 119.914 -0.135 0.000 2.588 16 V HA 0.517 4.628 4.120 -0.014 0.000 0.304 16 V C -0.594 175.404 176.094 -0.159 0.000 1.042 16 V CA -0.890 61.310 62.300 -0.166 0.000 0.877 16 V CB 1.485 33.159 31.823 -0.247 0.000 0.996 16 V HN 0.698 nan 8.190 nan 0.000 0.425 17 L N 2.917 124.067 121.223 -0.123 0.000 2.354 17 L HA 0.687 5.018 4.340 -0.014 0.000 0.264 17 L C -0.994 175.843 176.870 -0.054 0.000 1.008 17 L CA -0.598 54.199 54.840 -0.072 0.000 0.819 17 L CB 2.416 44.466 42.059 -0.016 0.000 1.339 17 L HN 0.579 nan 8.230 nan 0.000 0.420 18 D N 0.839 121.244 120.400 0.009 0.000 2.414 18 D HA 0.406 5.037 4.640 -0.014 0.000 0.232 18 D C 0.301 176.717 176.300 0.194 0.000 1.070 18 D CA -0.385 53.690 54.000 0.124 0.000 0.839 18 D CB 2.268 43.158 40.800 0.149 0.000 1.079 18 D HN 0.593 nan 8.370 nan 0.000 0.521 19 A N 3.234 126.209 122.820 0.259 0.000 2.167 19 A HA 0.046 4.358 4.320 -0.014 0.000 0.214 19 A C 1.833 179.536 177.584 0.199 0.000 1.151 19 A CA 0.518 52.675 52.037 0.200 0.000 0.735 19 A CB 0.145 19.257 19.000 0.187 0.000 0.802 19 A HN 0.472 nan 8.150 nan 0.000 0.467 20 V N -0.309 119.779 119.914 0.290 0.000 2.426 20 V HA -0.088 4.024 4.120 -0.014 0.000 0.242 20 V C 2.378 178.583 176.094 0.185 0.000 1.036 20 V CA 1.637 64.075 62.300 0.229 0.000 1.044 20 V CB -0.526 31.473 31.823 0.294 0.000 0.688 20 V HN 0.513 nan 8.190 nan 0.000 0.462 21 R N 0.168 120.796 120.500 0.213 0.000 2.254 21 R HA 0.254 4.586 4.340 -0.014 0.000 0.195 21 R C 1.345 177.710 176.300 0.110 0.000 0.957 21 R CA 0.671 56.861 56.100 0.149 0.000 1.024 21 R CB 0.163 30.556 30.300 0.155 0.000 0.952 21 R HN 0.533 nan 8.270 nan 0.000 0.484 22 G N 2.308 111.176 108.800 0.113 0.000 2.324 22 G HA2 -0.269 3.682 3.960 -0.014 0.000 0.292 22 G HA3 -0.269 3.682 3.960 -0.014 0.000 0.292 22 G C -0.179 174.761 174.900 0.066 0.000 1.079 22 G CA 0.520 45.669 45.100 0.081 0.000 1.026 22 G HN 0.454 nan 8.290 nan 0.000 0.506 23 S N -1.525 114.218 115.700 0.071 0.000 2.596 23 S HA 0.871 5.332 4.470 -0.014 0.000 0.270 23 S C -3.104 171.516 174.600 0.033 0.000 1.155 23 S CA -1.439 56.793 58.200 0.053 0.000 0.827 23 S CB 2.806 66.046 63.200 0.067 0.000 1.130 23 S HN 0.122 nan 8.310 nan 0.000 0.467 24 P HA 0.369 nan 4.420 nan 0.000 0.269 24 P C -1.012 176.269 177.300 -0.031 0.000 1.215 24 P CA -0.162 62.926 63.100 -0.019 0.000 0.780 24 P CB 0.260 31.951 31.700 -0.014 0.000 0.898 25 A N 3.649 126.385 122.820 -0.140 0.000 2.316 25 A HA 0.430 4.741 4.320 -0.014 0.000 0.311 25 A C 0.002 177.478 177.584 -0.181 0.000 1.339 25 A CA -0.472 51.380 52.037 -0.307 0.000 0.960 25 A CB -0.758 17.744 19.000 -0.830 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 2.196 122.784 120.570 0.030 0.000 2.385 26 I HA 0.229 4.391 4.170 -0.014 0.000 0.294 26 I C 0.051 176.208 176.117 0.068 0.000 0.988 26 I CA -0.544 60.775 61.300 0.031 0.000 1.265 26 I CB 0.949 38.977 38.000 0.048 0.000 1.388 26 I HN 0.720 nan 8.210 nan 0.000 0.480 27 N N 2.526 121.232 118.700 0.010 0.000 2.754 27 N HA -0.129 4.602 4.740 -0.014 0.000 0.248 27 N C -0.776 174.746 175.510 0.021 0.000 1.093 27 N CA 0.355 53.412 53.050 0.012 0.000 0.699 27 N CB -1.313 37.189 38.487 0.025 0.000 1.016 27 N HN 0.263 nan 8.380 nan 0.000 0.552 28 V N 0.440 120.333 119.914 -0.035 0.000 2.461 28 V HA 0.550 4.662 4.120 -0.014 0.000 0.275 28 V C 1.111 177.160 176.094 -0.076 0.000 1.047 28 V CA -0.705 61.553 62.300 -0.072 0.000 0.955 28 V CB 1.419 33.100 31.823 -0.236 0.000 0.988 28 V HN 0.399 nan 8.190 nan 0.000 0.471 29 A N 5.510 128.307 122.820 -0.039 0.000 2.450 29 A HA 0.600 4.912 4.320 -0.014 0.000 0.255 29 A C -0.352 177.197 177.584 -0.060 0.000 1.096 29 A CA -0.160 51.843 52.037 -0.056 0.000 0.778 29 A CB 0.353 19.367 19.000 0.024 0.000 1.031 29 A HN 0.718 nan 8.150 nan 0.000 0.494 30 V N 4.893 124.709 119.914 -0.164 0.000 2.577 30 V HA 0.360 4.471 4.120 -0.014 0.000 0.303 30 V C -0.538 175.388 176.094 -0.281 0.000 1.042 30 V CA -0.583 61.638 62.300 -0.133 0.000 0.872 30 V CB 1.530 33.273 31.823 -0.133 0.000 0.998 30 V HN 0.962 nan 8.190 nan 0.000 0.423 31 H N 2.985 121.979 119.070 -0.127 0.000 2.495 31 H HA 0.649 5.197 4.556 -0.014 0.000 0.348 31 H C -1.068 174.081 175.328 -0.299 0.000 1.113 31 H CA -0.557 55.332 56.048 -0.265 0.000 1.195 31 H CB 2.612 32.187 29.762 -0.312 0.000 1.521 31 H HN 0.406 nan 8.280 nan 0.000 0.509 32 V N 4.583 124.345 119.914 -0.253 0.000 2.459 32 V HA 0.318 4.430 4.120 -0.014 0.000 0.295 32 V C -0.546 175.415 176.094 -0.222 0.000 1.029 32 V CA -0.635 61.624 62.300 -0.069 0.000 0.874 32 V CB 0.957 32.886 31.823 0.176 0.000 0.985 32 V HN 0.482 nan 8.190 nan 0.000 0.438 33 F N 2.793 122.852 119.950 0.181 0.000 2.561 33 F HA 0.737 5.255 4.527 -0.014 0.000 0.321 33 F C 0.188 176.111 175.800 0.205 0.000 1.065 33 F CA -0.798 57.332 58.000 0.216 0.000 0.934 33 F CB 1.894 40.963 39.000 0.116 0.000 1.215 33 F HN 0.343 nan 8.300 nan 0.000 0.471 34 R N 1.778 122.478 120.500 0.333 0.000 2.637 34 R HA 0.397 4.728 4.340 -0.014 0.000 0.291 34 R C -0.918 175.397 176.300 0.026 0.000 0.963 34 R CA -0.888 55.143 56.100 -0.115 0.000 0.901 34 R CB 1.456 31.482 30.300 -0.456 0.000 1.160 34 R HN 0.700 nan 8.270 nan 0.000 0.457 35 K N 2.653 122.915 120.400 -0.230 0.000 2.339 35 K HA 0.256 4.568 4.320 -0.014 0.000 0.286 35 K C -0.673 175.717 176.600 -0.350 0.000 1.050 35 K CA -0.094 55.877 56.287 -0.527 0.000 0.956 35 K CB 1.040 33.070 32.500 -0.782 0.000 0.990 35 K HN 0.674 nan 8.250 nan 0.000 0.475 36 A N 3.215 125.855 122.820 -0.301 0.000 2.246 36 A HA 0.478 4.789 4.320 -0.014 0.000 0.291 36 A C 1.075 178.539 177.584 -0.200 0.000 1.103 36 A CA 0.253 52.176 52.037 -0.190 0.000 0.844 36 A CB 0.698 19.628 19.000 -0.117 0.000 1.136 36 A HN 0.909 nan 8.150 nan 0.000 0.500 37 A N 0.094 122.831 122.820 -0.137 0.000 1.940 37 A HA -0.146 4.166 4.320 -0.014 0.000 0.219 37 A C 1.281 178.790 177.584 -0.126 0.000 1.176 37 A CA 2.154 54.118 52.037 -0.121 0.000 0.631 37 A CB -0.711 18.239 19.000 -0.083 0.000 0.814 37 A HN 0.874 nan 8.150 nan 0.000 0.446 38 D N -2.130 118.195 120.400 -0.125 0.000 2.319 38 D HA 0.082 4.714 4.640 -0.014 0.000 0.230 38 D C -0.145 176.058 176.300 -0.162 0.000 1.094 38 D CA 0.578 54.507 54.000 -0.118 0.000 0.856 38 D CB -0.230 40.518 40.800 -0.088 0.000 0.915 38 D HN 0.326 nan 8.370 nan 0.000 0.517 39 D N -0.610 119.652 120.400 -0.230 0.000 3.028 39 D HA -0.155 4.477 4.640 -0.014 0.000 0.207 39 D C -0.044 175.991 176.300 -0.442 0.000 1.100 39 D CA 1.441 55.241 54.000 -0.333 0.000 0.995 39 D CB -1.831 38.824 40.800 -0.241 0.000 1.108 39 D HN 0.583 nan 8.370 nan 0.000 0.421 40 T N -2.869 111.485 114.554 -0.333 0.000 2.849 40 T HA 0.426 4.767 4.350 -0.014 0.000 0.284 40 T C 0.187 174.670 174.700 -0.361 0.000 1.004 40 T CA -0.485 61.441 62.100 -0.291 0.000 1.021 40 T CB 1.022 69.823 68.868 -0.111 0.000 1.013 40 T HN 0.184 nan 8.240 nan 0.000 0.527 41 W N 1.813 123.062 121.300 -0.085 0.000 2.283 41 W HA 0.364 5.015 4.660 -0.014 0.000 0.317 41 W C 0.479 177.034 176.519 0.060 0.000 1.042 41 W CA -0.827 56.473 57.345 -0.074 0.000 1.348 41 W CB 0.673 29.968 29.460 -0.276 0.000 1.216 41 W HN 0.820 nan 8.180 nan 0.000 0.404 42 E N 4.272 124.698 120.200 0.377 0.000 2.197 42 E HA 0.438 4.780 4.350 -0.014 0.000 0.281 42 E C -2.486 174.398 176.600 0.473 0.000 0.995 42 E CA -2.464 54.143 56.400 0.344 0.000 0.808 42 E CB 1.352 31.167 29.700 0.192 0.000 1.093 42 E HN 0.052 nan 8.360 nan 0.000 0.394 43 P HA -0.059 nan 4.420 nan 0.000 0.262 43 P C -1.182 176.237 177.300 0.198 0.000 1.182 43 P CA 0.208 63.425 63.100 0.195 0.000 0.761 43 P CB 0.214 31.992 31.700 0.130 0.000 0.795 44 F N 3.551 123.475 119.950 -0.043 0.000 2.549 44 F HA 0.593 5.112 4.527 -0.014 0.000 0.275 44 F C 0.067 175.856 175.800 -0.018 0.000 0.990 44 F CA 0.527 58.548 58.000 0.035 0.000 1.274 44 F CB 0.397 39.494 39.000 0.161 0.000 1.064 44 F HN 0.367 nan 8.300 nan 0.000 0.715 45 A N -0.243 122.514 122.820 -0.105 0.000 2.608 45 A HA 0.668 4.980 4.320 -0.014 0.000 0.292 45 A C -1.106 176.367 177.584 -0.185 0.000 1.066 45 A CA 0.091 52.000 52.037 -0.213 0.000 0.676 45 A CB 0.660 19.512 19.000 -0.248 0.000 1.277 45 A HN 0.591 nan 8.150 nan 0.000 0.413 46 S N -0.666 114.903 115.700 -0.218 0.000 2.611 46 S HA 0.969 5.430 4.470 -0.014 0.000 0.268 46 S C -0.215 174.233 174.600 -0.254 0.000 1.156 46 S CA 0.048 58.065 58.200 -0.305 0.000 0.817 46 S CB 1.030 63.934 63.200 -0.493 0.000 1.122 46 S HN 2.706 nan 8.310 nan 0.000 0.466 47 G N 0.329 108.962 108.800 -0.278 0.000 2.427 47 G HA2 0.555 4.506 3.960 -0.014 0.000 0.306 47 G HA3 0.555 4.506 3.960 -0.014 0.000 0.306 47 G C -2.371 172.422 174.900 -0.179 0.000 1.280 47 G CA -0.905 44.080 45.100 -0.193 0.000 0.837 47 G HN 0.671 nan 8.290 nan 0.000 0.482 48 K N 0.949 121.276 120.400 -0.122 0.000 2.324 48 K HA 0.545 4.857 4.320 -0.014 0.000 0.253 48 K C 0.032 176.582 176.600 -0.083 0.000 0.932 48 K CA -0.567 55.662 56.287 -0.097 0.000 0.799 48 K CB 2.009 34.469 32.500 -0.066 0.000 1.154 48 K HN 0.884 nan 8.250 nan 0.000 0.425 49 T N -0.833 113.667 114.554 -0.090 0.000 2.932 49 T HA 0.046 4.388 4.350 -0.014 0.000 0.312 49 T C 0.902 175.573 174.700 -0.049 0.000 1.071 49 T CA -0.467 61.583 62.100 -0.084 0.000 1.128 49 T CB 0.573 69.371 68.868 -0.116 0.000 0.984 49 T HN 0.579 nan 8.240 nan 0.000 0.549 50 S N 1.797 117.479 115.700 -0.030 0.000 2.652 50 S HA 0.208 4.670 4.470 -0.014 0.000 0.267 50 S C 1.175 175.771 174.600 -0.008 0.000 1.201 50 S CA -0.826 57.369 58.200 -0.008 0.000 0.996 50 S CB 0.428 63.640 63.200 0.020 0.000 1.054 50 S HN 0.743 nan 8.310 nan 0.000 0.561 51 E N 0.738 120.938 120.200 0.001 0.000 2.267 51 E HA -0.098 4.244 4.350 -0.014 0.000 0.197 51 E C 1.932 178.534 176.600 0.003 0.000 0.998 51 E CA 1.400 57.802 56.400 0.003 0.000 0.830 51 E CB -0.458 29.244 29.700 0.004 0.000 0.751 51 E HN 0.774 nan 8.360 nan 0.000 0.491 52 S N -1.254 114.449 115.700 0.006 0.000 2.575 52 S HA 0.253 4.715 4.470 -0.014 0.000 0.215 52 S C 1.529 176.123 174.600 -0.010 0.000 0.966 52 S CA 0.515 58.719 58.200 0.007 0.000 0.911 52 S CB 0.500 63.716 63.200 0.026 0.000 0.780 52 S HN 0.265 nan 8.310 nan 0.000 0.514 53 G N 0.599 109.381 108.800 -0.030 0.000 2.179 53 G HA2 -0.238 3.713 3.960 -0.014 0.000 0.260 53 G HA3 -0.238 3.713 3.960 -0.014 0.000 0.260 53 G C -0.275 174.573 174.900 -0.087 0.000 0.977 53 G CA 0.250 45.308 45.100 -0.070 0.000 0.641 53 G HN 0.620 nan 8.290 nan 0.000 0.533 54 E N -0.756 119.409 120.200 -0.059 0.000 2.202 54 E HA 0.678 5.020 4.350 -0.014 0.000 0.272 54 E C -0.803 175.719 176.600 -0.129 0.000 0.951 54 E CA -1.022 55.306 56.400 -0.120 0.000 0.813 54 E CB 2.167 31.831 29.700 -0.060 0.000 1.151 54 E HN 0.186 nan 8.360 nan 0.000 0.398 55 L N 3.314 124.383 121.223 -0.255 0.000 2.377 55 L HA 0.292 4.624 4.340 -0.014 0.000 0.270 55 L C -1.300 175.387 176.870 -0.305 0.000 0.991 55 L CA -0.337 54.385 54.840 -0.197 0.000 0.851 55 L CB 0.580 42.542 42.059 -0.162 0.000 1.218 55 L HN 0.558 nan 8.230 nan 0.000 0.420 56 H N 3.201 122.228 119.070 -0.072 0.000 2.595 56 H HA 0.567 5.115 4.556 -0.013 0.000 0.346 56 H C 0.766 176.048 175.328 -0.076 0.000 1.181 56 H CA 0.055 56.062 56.048 -0.069 0.000 1.242 56 H CB 1.943 31.671 29.762 -0.056 0.000 1.652 56 H HN 0.786 nan 8.280 nan 0.000 0.548 57 G N 1.099 109.931 108.800 0.053 0.000 2.143 57 G HA2 -0.264 3.688 3.960 -0.014 0.000 0.248 57 G HA3 -0.264 3.688 3.960 -0.014 0.000 0.248 57 G C 1.124 175.987 174.900 -0.062 0.000 0.991 57 G CA 0.529 45.625 45.100 -0.007 0.000 0.689 57 G HN 0.549 nan 8.290 nan 0.000 0.522 58 L N -0.997 120.172 121.223 -0.089 0.000 2.046 58 L HA 0.131 4.463 4.340 -0.014 0.000 0.208 58 L C 1.803 178.580 176.870 -0.156 0.000 1.077 58 L CA 2.130 56.895 54.840 -0.125 0.000 0.747 58 L CB -0.174 41.812 42.059 -0.122 0.000 0.896 58 L HN 0.476 nan 8.230 nan 0.000 0.432 59 T N -2.430 112.047 114.554 -0.129 0.000 2.681 59 T HA 0.460 4.802 4.350 -0.014 0.000 0.296 59 T C -0.843 173.833 174.700 -0.040 0.000 1.157 59 T CA -0.181 61.854 62.100 -0.107 0.000 1.025 59 T CB 1.707 70.563 68.868 -0.020 0.000 1.441 59 T HN 0.199 nan 8.240 nan 0.000 0.504 60 T N -1.040 113.531 114.554 0.028 0.000 2.916 60 T HA 0.547 4.889 4.350 -0.014 0.000 0.292 60 T C 0.854 175.637 174.700 0.139 0.000 1.064 60 T CA -0.672 61.463 62.100 0.058 0.000 1.011 60 T CB 1.629 70.522 68.868 0.043 0.000 1.152 60 T HN 0.616 nan 8.240 nan 0.000 0.510 61 E N 0.186 120.462 120.200 0.127 0.000 2.097 61 E HA -0.210 4.131 4.350 -0.014 0.000 0.196 61 E C 1.766 178.473 176.600 0.179 0.000 1.000 61 E CA 1.465 57.968 56.400 0.171 0.000 0.804 61 E CB -0.056 29.717 29.700 0.123 0.000 0.740 61 E HN 0.778 nan 8.360 nan 0.000 0.454 62 E N 0.793 121.072 120.200 0.133 0.000 2.085 62 E HA -0.198 4.144 4.350 -0.014 0.000 0.194 62 E C 1.641 178.337 176.600 0.160 0.000 0.994 62 E CA 1.362 57.833 56.400 0.119 0.000 0.801 62 E CB 0.118 29.867 29.700 0.082 0.000 0.743 62 E HN 0.262 nan 8.360 nan 0.000 0.453 63 E N -1.098 119.222 120.200 0.200 0.000 2.230 63 E HA -0.058 4.283 4.350 -0.014 0.000 0.192 63 E C -0.115 176.786 176.600 0.502 0.000 0.987 63 E CA -0.057 56.508 56.400 0.276 0.000 0.841 63 E CB 0.073 29.876 29.700 0.171 0.000 0.783 63 E HN 0.124 nan 8.360 nan 0.000 0.481 64 F N 2.803 122.914 119.950 0.269 0.000 2.451 64 F HA 0.146 4.664 4.527 -0.015 0.000 0.356 64 F C 0.026 175.905 175.800 0.133 0.000 1.178 64 F CA -1.351 56.783 58.000 0.224 0.000 1.210 64 F CB 0.038 39.113 39.000 0.125 0.000 1.504 64 F HN -0.316 nan 8.300 nan 0.000 0.598 65 V N 1.701 121.614 119.914 -0.001 0.000 2.973 65 V HA 0.486 4.597 4.120 -0.014 0.000 0.314 65 V C 0.320 176.290 176.094 -0.206 0.000 1.066 65 V CA -1.124 61.129 62.300 -0.078 0.000 1.021 65 V CB 1.023 32.856 31.823 0.017 0.000 1.076 65 V HN 0.532 nan 8.190 nan 0.000 0.462 66 E N 0.936 121.049 120.200 -0.144 0.000 2.467 66 E HA 0.441 4.782 4.350 -0.014 0.000 0.264 66 E C 0.401 176.935 176.600 -0.110 0.000 1.020 66 E CA 1.177 57.505 56.400 -0.119 0.000 0.945 66 E CB 0.459 30.122 29.700 -0.061 0.000 0.942 66 E HN 1.263 nan 8.360 nan 0.000 0.449 67 G N 1.326 110.061 108.800 -0.110 0.000 2.356 67 G HA2 0.144 4.095 3.960 -0.014 0.000 0.288 67 G HA3 0.144 4.095 3.960 -0.014 0.000 0.288 67 G C -1.365 173.379 174.900 -0.259 0.000 1.302 67 G CA -1.087 43.875 45.100 -0.231 0.000 0.887 67 G HN 0.395 nan 8.290 nan 0.000 0.521 68 I N 0.764 121.107 120.570 -0.378 0.000 2.336 68 I HA 0.512 4.674 4.170 -0.014 0.000 0.292 68 I C -0.838 175.013 176.117 -0.444 0.000 0.991 68 I CA -0.617 60.518 61.300 -0.275 0.000 1.227 68 I CB 1.250 39.165 38.000 -0.142 0.000 1.366 68 I HN 0.404 nan 8.210 nan 0.000 0.466 69 Y N 4.937 125.017 120.300 -0.368 0.000 2.485 69 Y HA 0.490 5.031 4.550 -0.015 0.000 0.345 69 Y C -0.078 175.654 175.900 -0.281 0.000 0.998 69 Y CA -0.902 56.986 58.100 -0.354 0.000 1.059 69 Y CB 1.889 39.910 38.460 -0.731 0.000 1.234 69 Y HN 0.371 nan 8.280 nan 0.000 0.461 70 K N 2.095 122.472 120.400 -0.039 0.000 2.376 70 K HA 0.680 4.992 4.320 -0.014 0.000 0.257 70 K C -2.021 174.619 176.600 0.066 0.000 0.939 70 K CA -0.588 55.585 56.287 -0.189 0.000 0.809 70 K CB 1.359 33.318 32.500 -0.902 0.000 1.121 70 K HN 0.548 nan 8.250 nan 0.000 0.425 71 V N 3.999 123.985 119.914 0.120 0.000 2.328 71 V HA 0.249 4.361 4.120 -0.014 0.000 0.278 71 V C -0.390 175.740 176.094 0.061 0.000 1.021 71 V CA -0.659 61.714 62.300 0.121 0.000 0.838 71 V CB 1.068 32.979 31.823 0.146 0.000 0.999 71 V HN 0.813 nan 8.190 nan 0.000 0.447 72 E N 4.941 125.186 120.200 0.074 0.000 2.133 72 E HA 0.591 4.933 4.350 -0.014 0.000 0.274 72 E C -1.142 175.471 176.600 0.023 0.000 0.930 72 E CA -0.526 55.883 56.400 0.016 0.000 0.770 72 E CB 1.283 30.976 29.700 -0.011 0.000 1.104 72 E HN 0.655 nan 8.360 nan 0.000 0.403 73 I N 3.871 124.429 120.570 -0.019 0.000 2.362 73 I HA 0.196 4.357 4.170 -0.014 0.000 0.289 73 I C -0.601 175.513 176.117 -0.005 0.000 0.994 73 I CA -0.858 60.414 61.300 -0.047 0.000 1.158 73 I CB 1.556 39.473 38.000 -0.138 0.000 1.315 73 I HN 0.417 nan 8.210 nan 0.000 0.451 74 D N 5.154 125.569 120.400 0.025 0.000 2.551 74 D HA 0.034 4.666 4.640 -0.014 0.000 0.223 74 D C 1.602 177.935 176.300 0.054 0.000 1.144 74 D CA 0.075 54.118 54.000 0.072 0.000 1.025 74 D CB 0.661 41.517 40.800 0.093 0.000 1.085 74 D HN 0.634 nan 8.370 nan 0.000 0.506 75 T N -1.760 112.827 114.554 0.055 0.000 2.904 75 T HA -0.159 4.182 4.350 -0.014 0.000 0.267 75 T C 1.713 176.545 174.700 0.219 0.000 1.059 75 T CA 0.621 62.760 62.100 0.066 0.000 1.137 75 T CB 0.275 69.215 68.868 0.121 0.000 0.879 75 T HN 0.181 nan 8.240 nan 0.000 0.467 76 K N 1.031 121.567 120.400 0.226 0.000 2.025 76 K HA -0.045 4.267 4.320 -0.014 0.000 0.207 76 K C 2.553 179.268 176.600 0.192 0.000 1.049 76 K CA 1.388 57.820 56.287 0.242 0.000 0.933 76 K CB -0.281 32.309 32.500 0.151 0.000 0.714 76 K HN 0.331 nan 8.250 nan 0.000 0.438 77 S N 0.098 115.878 115.700 0.133 0.000 2.382 77 S HA -0.167 4.295 4.470 -0.014 0.000 0.228 77 S C 1.548 176.192 174.600 0.072 0.000 1.027 77 S CA 1.159 59.415 58.200 0.093 0.000 0.991 77 S CB -0.441 62.803 63.200 0.075 0.000 0.823 77 S HN 0.417 nan 8.310 nan 0.000 0.469 78 Y N 0.940 121.194 120.300 -0.077 0.000 2.114 78 Y HA -0.203 4.338 4.550 -0.015 0.000 0.284 78 Y C 1.884 177.689 175.900 -0.159 0.000 1.143 78 Y CA 1.388 59.367 58.100 -0.203 0.000 1.135 78 Y CB -0.641 37.572 38.460 -0.411 0.000 0.980 78 Y HN 0.278 nan 8.280 nan 0.000 0.499 79 W N 0.816 122.128 121.300 0.021 0.000 2.363 79 W HA -0.124 4.529 4.660 -0.011 0.000 0.296 79 W C 2.382 178.854 176.519 -0.078 0.000 1.212 79 W CA 1.230 58.542 57.345 -0.055 0.000 1.260 79 W CB -0.156 29.354 29.460 0.083 0.000 1.131 79 W HN -0.084 nan 8.180 nan 0.000 0.530 80 K N 0.020 120.528 120.400 0.181 0.000 2.148 80 K HA -0.062 4.250 4.320 -0.014 0.000 0.204 80 K C 2.167 178.784 176.600 0.027 0.000 1.050 80 K CA 1.169 57.516 56.287 0.100 0.000 0.942 80 K CB -0.411 32.142 32.500 0.089 0.000 0.724 80 K HN 0.103 nan 8.250 nan 0.000 0.446 81 A N 1.004 123.804 122.820 -0.033 0.000 2.067 81 A HA -0.046 4.266 4.320 -0.014 0.000 0.219 81 A C 1.791 179.322 177.584 -0.089 0.000 1.158 81 A CA 0.981 52.978 52.037 -0.067 0.000 0.661 81 A CB -0.273 18.671 19.000 -0.095 0.000 0.801 81 A HN 0.168 nan 8.150 nan 0.000 0.452 82 L N -1.378 119.778 121.223 -0.113 0.000 2.607 82 L HA 0.241 4.573 4.340 -0.014 0.000 0.228 82 L C 1.501 178.384 176.870 0.021 0.000 1.123 82 L CA 0.435 55.233 54.840 -0.071 0.000 0.890 82 L CB -0.053 41.935 42.059 -0.118 0.000 1.103 82 L HN 0.519 nan 8.230 nan 0.000 0.468 83 G N 1.364 110.186 108.800 0.037 0.000 2.160 83 G HA2 -0.283 3.668 3.960 -0.014 0.000 0.251 83 G HA3 -0.283 3.668 3.960 -0.014 0.000 0.251 83 G C 0.016 174.959 174.900 0.072 0.000 1.008 83 G CA 0.025 45.155 45.100 0.050 0.000 0.724 83 G HN 0.318 nan 8.290 nan 0.000 0.514 84 I N 0.693 121.336 120.570 0.121 0.000 2.404 84 I HA 0.429 4.590 4.170 -0.014 0.000 0.293 84 I C 0.694 176.863 176.117 0.086 0.000 0.992 84 I CA -0.754 60.607 61.300 0.103 0.000 1.149 84 I CB 2.011 40.106 38.000 0.158 0.000 1.315 84 I HN 0.106 nan 8.210 nan 0.000 0.446 85 S N 7.688 123.408 115.700 0.033 0.000 2.488 85 S HA 0.359 4.821 4.470 -0.014 0.000 0.278 85 S C -2.241 172.340 174.600 -0.032 0.000 1.259 85 S CA -0.948 57.274 58.200 0.037 0.000 1.061 85 S CB 0.210 63.451 63.200 0.067 0.000 0.910 85 S HN 0.366 nan 8.310 nan 0.000 0.491 86 P HA 0.332 nan 4.420 nan 0.000 0.292 86 P C 0.065 177.223 177.300 -0.237 0.000 1.308 86 P CA -0.739 62.270 63.100 -0.153 0.000 0.933 86 P CB 1.132 32.897 31.700 0.109 0.000 1.217 87 F N 1.183 120.744 119.950 -0.649 0.000 2.220 87 F HA 0.127 4.652 4.527 -0.003 0.000 0.290 87 F C 0.830 176.364 175.800 -0.443 0.000 1.080 87 F CA 0.937 58.453 58.000 -0.806 0.000 1.318 87 F CB -0.584 37.595 39.000 -1.369 0.000 1.063 87 F HN 0.305 nan 8.300 nan 0.000 0.498 88 H N 0.494 119.467 119.070 -0.162 0.000 2.505 88 H HA 0.168 4.714 4.556 -0.017 0.000 0.351 88 H C 1.228 176.462 175.328 -0.155 0.000 1.151 88 H CA -0.110 55.820 56.048 -0.197 0.000 1.339 88 H CB 0.738 30.552 29.762 0.086 0.000 1.483 88 H HN 0.051 nan 8.280 nan 0.000 0.558 89 E N 1.121 121.255 120.200 -0.110 0.000 2.072 89 E HA -0.070 4.271 4.350 -0.014 0.000 0.190 89 E C -0.032 176.586 176.600 0.031 0.000 0.982 89 E CA 1.231 57.580 56.400 -0.084 0.000 0.803 89 E CB 0.065 29.663 29.700 -0.170 0.000 0.755 89 E HN 0.792 nan 8.360 nan 0.000 0.453 90 H N -3.286 115.819 119.070 0.057 0.000 2.917 90 H HA 0.656 5.205 4.556 -0.012 0.000 0.299 90 H C -1.395 173.877 175.328 -0.093 0.000 1.418 90 H CA -0.655 55.388 56.048 -0.008 0.000 1.138 90 H CB 0.773 30.520 29.762 -0.025 0.000 1.830 90 H HN -0.002 nan 8.280 nan 0.000 0.514 91 A N 1.136 123.902 122.820 -0.091 0.000 2.330 91 A HA 0.686 4.997 4.320 -0.014 0.000 0.327 91 A C -0.840 176.685 177.584 -0.098 0.000 1.155 91 A CA -0.615 51.146 52.037 -0.460 0.000 0.803 91 A CB 0.900 19.250 19.000 -1.082 0.000 1.208 91 A HN 0.784 nan 8.150 nan 0.000 0.477 92 E N 1.426 121.631 120.200 0.009 0.000 2.308 92 E HA 0.531 4.872 4.350 -0.014 0.000 0.275 92 E C -1.807 174.850 176.600 0.095 0.000 0.890 92 E CA -0.882 55.554 56.400 0.060 0.000 0.754 92 E CB 1.111 30.864 29.700 0.088 0.000 1.207 92 E HN 0.249 nan 8.360 nan 0.000 0.426 93 V N 1.946 121.917 119.914 0.095 0.000 2.378 93 V HA 0.403 4.515 4.120 -0.014 0.000 0.288 93 V C -0.479 175.757 176.094 0.237 0.000 1.016 93 V CA -0.850 61.553 62.300 0.171 0.000 0.840 93 V CB 1.549 33.466 31.823 0.158 0.000 0.994 93 V HN 0.579 nan 8.190 nan 0.000 0.431 94 V N 6.808 126.863 119.914 0.235 0.000 2.409 94 V HA 0.709 4.820 4.120 -0.014 0.000 0.291 94 V C -0.492 175.793 176.094 0.318 0.000 1.020 94 V CA -0.498 61.925 62.300 0.205 0.000 0.848 94 V CB 1.189 33.099 31.823 0.146 0.000 0.990 94 V HN 0.816 nan 8.190 nan 0.000 0.430 95 F N 1.382 121.423 119.950 0.152 0.000 2.662 95 F HA 0.809 5.327 4.527 -0.015 0.000 0.312 95 F C -0.478 175.411 175.800 0.147 0.000 1.113 95 F CA -0.839 57.242 58.000 0.136 0.000 0.951 95 F CB 1.645 40.716 39.000 0.118 0.000 1.344 95 F HN 0.216 nan 8.300 nan 0.000 0.462 96 T N 2.038 116.740 114.554 0.246 0.000 2.795 96 T HA 0.698 5.040 4.350 -0.014 0.000 0.282 96 T C -0.196 174.652 174.700 0.247 0.000 0.980 96 T CA -0.280 61.892 62.100 0.120 0.000 1.012 96 T CB 1.212 70.137 68.868 0.095 0.000 0.936 96 T HN 0.905 nan 8.240 nan 0.000 0.457 97 A N 4.391 127.257 122.820 0.077 0.000 2.320 97 A HA 0.582 4.893 4.320 -0.014 0.000 0.287 97 A C 0.087 177.708 177.584 0.062 0.000 1.181 97 A CA -0.621 51.403 52.037 -0.021 0.000 0.831 97 A CB 0.124 18.834 19.000 -0.483 0.000 1.102 97 A HN 0.751 nan 8.150 nan 0.000 0.513 98 N N 2.101 120.924 118.700 0.205 0.000 2.399 98 N HA 0.190 4.922 4.740 -0.014 0.000 0.284 98 N C -0.725 174.875 175.510 0.149 0.000 1.025 98 N CA -0.485 52.648 53.050 0.140 0.000 0.885 98 N CB 2.014 40.580 38.487 0.131 0.000 1.339 98 N HN 0.556 nan 8.380 nan 0.000 0.487 99 D N 0.145 120.595 120.400 0.085 0.000 2.264 99 D HA -0.074 4.557 4.640 -0.014 0.000 0.208 99 D C 1.280 177.616 176.300 0.060 0.000 0.966 99 D CA 1.120 55.165 54.000 0.075 0.000 0.864 99 D CB 0.247 41.074 40.800 0.045 0.000 0.933 99 D HN 0.470 nan 8.370 nan 0.000 0.499 100 S N -0.614 115.118 115.700 0.053 0.000 2.522 100 S HA 0.126 4.587 4.470 -0.014 0.000 0.227 100 S C 1.324 175.942 174.600 0.030 0.000 0.986 100 S CA 0.192 58.414 58.200 0.037 0.000 0.929 100 S CB 0.072 63.290 63.200 0.031 0.000 0.769 100 S HN 0.216 nan 8.310 nan 0.000 0.529 101 G N 2.011 110.836 108.800 0.040 0.000 2.532 101 G HA2 0.575 4.527 3.960 -0.014 0.000 0.291 101 G HA3 0.575 4.527 3.960 -0.014 0.000 0.291 101 G C -2.908 171.973 174.900 -0.032 0.000 1.349 101 G CA -1.779 43.325 45.100 0.007 0.000 1.038 101 G HN 0.139 nan 8.290 nan 0.000 0.518 102 P HA 0.232 nan 4.420 nan 0.000 0.275 102 P C 0.444 177.629 177.300 -0.192 0.000 1.266 102 P CA -0.419 62.606 63.100 -0.125 0.000 0.793 102 P CB 0.759 32.371 31.700 -0.147 0.000 1.074 103 R N 0.079 120.510 120.500 -0.115 0.000 2.237 103 R HA 0.150 4.481 4.340 -0.014 0.000 0.195 103 R C 0.378 176.689 176.300 0.019 0.000 0.956 103 R CA 0.641 56.738 56.100 -0.004 0.000 1.029 103 R CB -0.124 30.202 30.300 0.043 0.000 0.972 103 R HN 0.484 nan 8.270 nan 0.000 0.493 104 R N 0.719 121.152 120.500 -0.111 0.000 2.387 104 R HA 0.374 4.705 4.340 -0.014 0.000 0.314 104 R C -1.251 174.945 176.300 -0.173 0.000 0.958 104 R CA -0.571 55.510 56.100 -0.031 0.000 0.846 104 R CB 1.316 31.608 30.300 -0.014 0.000 1.147 104 R HN -0.074 nan 8.270 nan 0.000 0.447 105 Y N 0.744 121.043 120.300 -0.001 0.000 2.328 105 Y HA 0.301 4.842 4.550 -0.015 0.000 0.337 105 Y C 0.290 176.119 175.900 -0.118 0.000 0.966 105 Y CA -0.587 57.477 58.100 -0.059 0.000 1.136 105 Y CB 2.293 40.728 38.460 -0.043 0.000 1.170 105 Y HN 0.417 nan 8.280 nan 0.000 0.470 106 T N 5.354 119.907 114.554 -0.003 0.000 2.770 106 T HA 0.462 4.803 4.350 -0.014 0.000 0.283 106 T C -0.447 174.202 174.700 -0.084 0.000 0.988 106 T CA -0.536 61.530 62.100 -0.057 0.000 0.957 106 T CB 0.406 69.237 68.868 -0.061 0.000 0.930 106 T HN 0.254 nan 8.240 nan 0.000 0.443 107 I N 3.550 124.053 120.570 -0.112 0.000 2.307 107 I HA 0.515 4.676 4.170 -0.014 0.000 0.289 107 I C 0.507 176.570 176.117 -0.090 0.000 1.021 107 I CA -0.943 60.283 61.300 -0.122 0.000 1.224 107 I CB 0.273 38.192 38.000 -0.134 0.000 1.376 107 I HN 0.641 nan 8.210 nan 0.000 0.470 108 A N 5.700 128.481 122.820 -0.066 0.000 2.324 108 A HA 0.923 5.235 4.320 -0.014 0.000 0.330 108 A C -0.283 177.284 177.584 -0.029 0.000 1.165 108 A CA -0.475 51.531 52.037 -0.052 0.000 0.813 108 A CB 1.332 20.309 19.000 -0.039 0.000 1.197 108 A HN 0.799 nan 8.150 nan 0.000 0.484 109 A N 1.419 124.217 122.820 -0.037 0.000 2.422 109 A HA 0.678 4.989 4.320 -0.014 0.000 0.302 109 A C -1.414 176.168 177.584 -0.003 0.000 1.041 109 A CA -0.416 51.615 52.037 -0.009 0.000 0.708 109 A CB 1.267 20.230 19.000 -0.062 0.000 1.257 109 A HN 1.541 nan 8.150 nan 0.000 0.414 110 L N 3.072 124.333 121.223 0.063 0.000 2.319 110 L HA 0.664 4.996 4.340 -0.014 0.000 0.281 110 L C -1.288 175.682 176.870 0.167 0.000 1.005 110 L CA -0.246 54.645 54.840 0.085 0.000 0.828 110 L CB 0.933 43.044 42.059 0.087 0.000 1.227 110 L HN 0.619 nan 8.230 nan 0.000 0.415 111 L N 4.315 125.647 121.223 0.183 0.000 2.317 111 L HA 0.691 5.023 4.340 -0.014 0.000 0.281 111 L C 0.030 177.244 176.870 0.573 0.000 1.024 111 L CA -0.335 54.721 54.840 0.360 0.000 0.810 111 L CB 1.660 43.866 42.059 0.245 0.000 1.240 111 L HN 0.628 nan 8.230 nan 0.000 0.427 112 S N 2.009 118.038 115.700 0.548 0.000 2.671 112 S HA 0.469 4.931 4.470 -0.014 0.000 0.299 112 S C -2.083 172.567 174.600 0.083 0.000 1.116 112 S CA -1.003 57.398 58.200 0.334 0.000 0.912 112 S CB 2.336 65.645 63.200 0.181 0.000 1.130 112 S HN 0.353 nan 8.310 nan 0.000 0.501 113 P HA -0.002 nan 4.420 nan 0.000 0.217 113 P C 0.038 177.285 177.300 -0.089 0.000 1.150 113 P CA 1.264 64.031 63.100 -0.555 0.000 0.832 113 P CB 0.070 31.478 31.700 -0.487 0.000 0.787 114 Y N -1.357 118.907 120.300 -0.059 0.000 2.612 114 Y HA 0.313 4.853 4.550 -0.016 0.000 0.250 114 Y C 0.705 176.652 175.900 0.078 0.000 1.175 114 Y CA -0.214 57.836 58.100 -0.084 0.000 1.205 114 Y CB 0.230 38.529 38.460 -0.267 0.000 1.201 114 Y HN -0.100 nan 8.280 nan 0.000 0.532 115 S N -0.528 115.400 115.700 0.379 0.000 2.547 115 S HA 0.727 5.188 4.470 -0.014 0.000 0.270 115 S C -1.385 173.424 174.600 0.349 0.000 1.150 115 S CA -0.705 57.676 58.200 0.300 0.000 0.850 115 S CB 1.638 64.922 63.200 0.139 0.000 1.118 115 S HN 0.209 nan 8.310 nan 0.000 0.461 116 Y N -1.186 119.186 120.300 0.120 0.000 2.597 116 Y HA 0.879 5.426 4.550 -0.005 0.000 0.340 116 Y C -1.003 174.922 175.900 0.041 0.000 1.097 116 Y CA -1.003 57.139 58.100 0.069 0.000 1.037 116 Y CB 1.102 39.569 38.460 0.012 0.000 1.305 116 Y HN 0.729 nan 8.280 nan 0.000 0.463 117 S N 0.787 116.631 115.700 0.240 0.000 2.542 117 S HA 0.774 5.235 4.470 -0.014 0.000 0.293 117 S C -1.119 173.594 174.600 0.187 0.000 1.089 117 S CA -0.811 57.472 58.200 0.137 0.000 0.961 117 S CB 1.989 65.235 63.200 0.078 0.000 1.062 117 S HN 0.871 nan 8.310 nan 0.000 0.483 118 T N 0.774 115.409 114.554 0.136 0.000 2.916 118 T HA 0.720 5.062 4.350 -0.014 0.000 0.305 118 T C -1.140 173.592 174.700 0.053 0.000 1.119 118 T CA -0.254 61.907 62.100 0.101 0.000 1.008 118 T CB 1.937 70.886 68.868 0.136 0.000 1.129 118 T HN 0.596 nan 8.240 nan 0.000 0.480 119 T N 1.413 115.980 114.554 0.021 0.000 2.883 119 T HA 0.798 5.139 4.350 -0.014 0.000 0.296 119 T C -1.449 173.234 174.700 -0.029 0.000 1.117 119 T CA -0.284 61.817 62.100 0.002 0.000 1.006 119 T CB 1.374 70.243 68.868 0.002 0.000 1.191 119 T HN 0.949 nan 8.240 nan 0.000 0.508 120 A N 1.877 124.675 122.820 -0.037 0.000 2.330 120 A HA 0.746 5.057 4.320 -0.014 0.000 0.327 120 A C -1.005 176.549 177.584 -0.050 0.000 1.155 120 A CA -0.526 51.472 52.037 -0.064 0.000 0.803 120 A CB 1.154 20.109 19.000 -0.075 0.000 1.208 120 A HN 0.694 nan 8.150 nan 0.000 0.477 121 V N 3.335 123.213 119.914 -0.060 0.000 2.326 121 V HA 0.390 4.502 4.120 -0.014 0.000 0.281 121 V C -0.533 175.503 176.094 -0.096 0.000 1.015 121 V CA -0.461 61.801 62.300 -0.062 0.000 0.823 121 V CB 1.040 32.834 31.823 -0.048 0.000 1.009 121 V HN 0.601 nan 8.190 nan 0.000 0.436 122 V N 4.701 124.538 119.914 -0.129 0.000 2.378 122 V HA 0.731 4.843 4.120 -0.014 0.000 0.288 122 V C 0.281 176.265 176.094 -0.184 0.000 1.016 122 V CA -0.198 61.956 62.300 -0.244 0.000 0.840 122 V CB 1.687 33.326 31.823 -0.307 0.000 0.994 122 V HN 0.996 nan 8.190 nan 0.000 0.431 123 T N 1.235 115.683 114.554 -0.177 0.000 2.883 123 T HA 0.606 4.948 4.350 -0.014 0.000 0.296 123 T C -0.617 174.026 174.700 -0.096 0.000 1.117 123 T CA -0.906 61.129 62.100 -0.107 0.000 1.006 123 T CB 2.414 71.240 68.868 -0.069 0.000 1.191 123 T HN 0.360 nan 8.240 nan 0.000 0.508 124 N N 0.000 118.664 118.700 -0.060 0.000 1.763 124 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 124 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667