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 3cn2_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 0.000 177.235 177.300 -0.108 0.000 1.155 11 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 11 P CB 0.000 31.766 31.700 0.111 0.000 0.726 12 L N 1.422 122.483 121.223 -0.269 0.000 2.409 12 L HA 0.779 5.109 4.340 -0.018 0.000 0.272 12 L C -1.030 175.716 176.870 -0.206 0.000 0.980 12 L CA -0.397 54.259 54.840 -0.305 0.000 0.826 12 L CB 2.197 43.893 42.059 -0.605 0.000 1.268 12 L HN 0.002 nan 8.230 nan 0.000 0.407 13 M N 5.214 124.710 119.600 -0.175 0.000 2.464 13 M HA 0.605 5.074 4.480 -0.018 0.000 0.308 13 M C -1.814 174.363 176.300 -0.205 0.000 1.127 13 M CA -0.617 54.538 55.300 -0.241 0.000 0.913 13 M CB 2.168 34.611 32.600 -0.262 0.000 1.689 13 M HN 0.362 nan 8.290 nan 0.000 0.445 14 V N 4.413 124.195 119.914 -0.221 0.000 2.495 14 V HA 0.558 4.668 4.120 -0.018 0.000 0.298 14 V C -0.540 175.450 176.094 -0.173 0.000 1.031 14 V CA -0.813 61.389 62.300 -0.164 0.000 0.871 14 V CB 2.049 33.794 31.823 -0.129 0.000 0.988 14 V HN 0.828 nan 8.190 nan 0.000 0.432 15 K N 3.472 123.790 120.400 -0.137 0.000 2.378 15 K HA 0.829 5.138 4.320 -0.018 0.000 0.252 15 K C -1.875 174.659 176.600 -0.110 0.000 0.931 15 K CA -0.494 55.720 56.287 -0.121 0.000 0.794 15 K CB 2.269 34.711 32.500 -0.098 0.000 1.181 15 K HN 0.481 nan 8.250 nan 0.000 0.425 16 V N 5.292 125.131 119.914 -0.125 0.000 2.638 16 V HA 0.511 4.620 4.120 -0.018 0.000 0.306 16 V C -0.701 175.302 176.094 -0.153 0.000 1.052 16 V CA -0.886 61.321 62.300 -0.156 0.000 0.885 16 V CB 1.557 33.242 31.823 -0.231 0.000 0.999 16 V HN 0.706 nan 8.190 nan 0.000 0.424 17 L N 2.904 124.056 121.223 -0.118 0.000 2.354 17 L HA 0.673 5.003 4.340 -0.018 0.000 0.264 17 L C -1.027 175.813 176.870 -0.050 0.000 1.008 17 L CA -0.585 54.213 54.840 -0.070 0.000 0.819 17 L CB 2.457 44.508 42.059 -0.013 0.000 1.339 17 L HN 0.582 nan 8.230 nan 0.000 0.420 18 D N 1.038 121.440 120.400 0.004 0.000 2.381 18 D HA 0.400 5.029 4.640 -0.018 0.000 0.235 18 D C 0.292 176.705 176.300 0.188 0.000 1.068 18 D CA -0.347 53.725 54.000 0.120 0.000 0.832 18 D CB 2.272 43.154 40.800 0.136 0.000 1.101 18 D HN 0.603 nan 8.370 nan 0.000 0.515 19 A N 3.275 126.249 122.820 0.257 0.000 2.169 19 A HA 0.066 4.376 4.320 -0.018 0.000 0.212 19 A C 1.815 179.518 177.584 0.199 0.000 1.153 19 A CA 0.373 52.529 52.037 0.198 0.000 0.756 19 A CB 0.179 19.288 19.000 0.183 0.000 0.813 19 A HN 0.474 nan 8.150 nan 0.000 0.471 20 V N -0.388 119.699 119.914 0.288 0.000 2.426 20 V HA -0.075 4.034 4.120 -0.018 0.000 0.242 20 V C 2.367 178.571 176.094 0.184 0.000 1.036 20 V CA 1.620 64.062 62.300 0.237 0.000 1.044 20 V CB -0.523 31.494 31.823 0.324 0.000 0.688 20 V HN 0.506 nan 8.190 nan 0.000 0.462 21 R N 0.001 120.622 120.500 0.201 0.000 2.265 21 R HA 0.264 4.593 4.340 -0.018 0.000 0.194 21 R C 1.363 177.725 176.300 0.103 0.000 0.931 21 R CA 0.662 56.845 56.100 0.138 0.000 1.032 21 R CB 0.302 30.685 30.300 0.139 0.000 0.980 21 R HN 0.541 nan 8.270 nan 0.000 0.497 22 G N 2.208 111.072 108.800 0.107 0.000 2.298 22 G HA2 -0.271 3.678 3.960 -0.018 0.000 0.287 22 G HA3 -0.271 3.678 3.960 -0.018 0.000 0.287 22 G C -0.175 174.762 174.900 0.061 0.000 1.075 22 G CA 0.521 45.666 45.100 0.076 0.000 0.960 22 G HN 0.447 nan 8.290 nan 0.000 0.502 23 S N -1.634 114.105 115.700 0.064 0.000 2.607 23 S HA 0.880 5.340 4.470 -0.018 0.000 0.273 23 S C -3.085 171.531 174.600 0.025 0.000 1.148 23 S CA -1.436 56.792 58.200 0.047 0.000 0.833 23 S CB 2.887 66.122 63.200 0.059 0.000 1.130 23 S HN 0.120 nan 8.310 nan 0.000 0.470 24 P HA 0.332 nan 4.420 nan 0.000 0.267 24 P C -0.943 176.330 177.300 -0.045 0.000 1.200 24 P CA -0.088 62.996 63.100 -0.026 0.000 0.772 24 P CB 0.192 31.881 31.700 -0.017 0.000 0.855 25 A N 3.933 126.660 122.820 -0.156 0.000 2.391 25 A HA 0.427 4.736 4.320 -0.018 0.000 0.316 25 A C 0.093 177.555 177.584 -0.203 0.000 1.381 25 A CA -0.520 51.312 52.037 -0.343 0.000 0.998 25 A CB -0.790 17.716 19.000 -0.823 0.000 1.147 25 A HN 0.446 nan 8.150 nan 0.000 0.545 26 I N 2.111 122.678 120.570 -0.004 0.000 2.440 26 I HA 0.210 4.370 4.170 -0.018 0.000 0.294 26 I C 0.275 176.421 176.117 0.047 0.000 0.995 26 I CA -0.492 60.816 61.300 0.014 0.000 1.306 26 I CB 0.806 38.827 38.000 0.036 0.000 1.407 26 I HN 0.719 nan 8.210 nan 0.000 0.501 27 N N 2.415 121.116 118.700 0.003 0.000 2.776 27 N HA -0.131 4.598 4.740 -0.018 0.000 0.249 27 N C -0.798 174.721 175.510 0.015 0.000 1.111 27 N CA 0.348 53.404 53.050 0.010 0.000 0.711 27 N CB -1.062 37.441 38.487 0.026 0.000 1.065 27 N HN 0.265 nan 8.380 nan 0.000 0.556 28 V N 0.581 120.473 119.914 -0.037 0.000 2.461 28 V HA 0.567 4.677 4.120 -0.018 0.000 0.275 28 V C 1.061 177.121 176.094 -0.056 0.000 1.047 28 V CA -0.675 61.588 62.300 -0.062 0.000 0.955 28 V CB 1.533 33.231 31.823 -0.208 0.000 0.988 28 V HN 0.363 nan 8.190 nan 0.000 0.471 29 A N 5.265 128.076 122.820 -0.014 0.000 2.401 29 A HA 0.643 4.952 4.320 -0.018 0.000 0.259 29 A C -0.395 177.183 177.584 -0.010 0.000 1.103 29 A CA -0.227 51.802 52.037 -0.013 0.000 0.789 29 A CB 0.522 19.568 19.000 0.077 0.000 1.035 29 A HN 0.714 nan 8.150 nan 0.000 0.491 30 V N 4.588 124.442 119.914 -0.101 0.000 2.577 30 V HA 0.370 4.479 4.120 -0.018 0.000 0.303 30 V C -0.590 175.365 176.094 -0.232 0.000 1.042 30 V CA -0.544 61.700 62.300 -0.093 0.000 0.872 30 V CB 1.518 33.273 31.823 -0.114 0.000 0.998 30 V HN 0.964 nan 8.190 nan 0.000 0.423 31 H N 2.944 121.951 119.070 -0.105 0.000 2.529 31 H HA 0.648 5.193 4.556 -0.018 0.000 0.348 31 H C -1.092 174.054 175.328 -0.303 0.000 1.079 31 H CA -0.505 55.399 56.048 -0.240 0.000 1.198 31 H CB 2.623 32.247 29.762 -0.230 0.000 1.521 31 H HN 0.410 nan 8.280 nan 0.000 0.514 32 V N 4.504 124.239 119.914 -0.298 0.000 2.513 32 V HA 0.360 4.470 4.120 -0.018 0.000 0.299 32 V C -0.567 175.328 176.094 -0.331 0.000 1.035 32 V CA -0.613 61.614 62.300 -0.122 0.000 0.889 32 V CB 1.158 33.070 31.823 0.148 0.000 0.988 32 V HN 0.478 nan 8.190 nan 0.000 0.440 33 F N 2.505 122.566 119.950 0.185 0.000 2.577 33 F HA 0.740 5.256 4.527 -0.018 0.000 0.318 33 F C 0.103 176.032 175.800 0.214 0.000 1.065 33 F CA -0.807 57.326 58.000 0.220 0.000 0.929 33 F CB 1.995 41.063 39.000 0.114 0.000 1.237 33 F HN 0.330 nan 8.300 nan 0.000 0.468 34 R N 1.674 122.386 120.500 0.353 0.000 2.670 34 R HA 0.410 4.739 4.340 -0.018 0.000 0.289 34 R C -0.970 175.363 176.300 0.056 0.000 0.965 34 R CA -0.911 55.143 56.100 -0.076 0.000 0.899 34 R CB 1.591 31.609 30.300 -0.469 0.000 1.173 34 R HN 0.714 nan 8.270 nan 0.000 0.456 35 K N 2.617 122.908 120.400 -0.182 0.000 2.379 35 K HA 0.259 4.569 4.320 -0.018 0.000 0.284 35 K C -0.642 175.765 176.600 -0.321 0.000 1.044 35 K CA -0.088 55.917 56.287 -0.470 0.000 0.974 35 K CB 1.024 33.091 32.500 -0.721 0.000 0.962 35 K HN 0.666 nan 8.250 nan 0.000 0.474 36 A N 3.235 125.895 122.820 -0.267 0.000 2.246 36 A HA 0.464 4.774 4.320 -0.018 0.000 0.291 36 A C 1.022 178.493 177.584 -0.188 0.000 1.103 36 A CA 0.257 52.191 52.037 -0.172 0.000 0.844 36 A CB 0.691 19.627 19.000 -0.106 0.000 1.136 36 A HN 0.915 nan 8.150 nan 0.000 0.500 37 A N -0.039 122.702 122.820 -0.131 0.000 2.019 37 A HA -0.090 4.220 4.320 -0.018 0.000 0.219 37 A C 1.276 178.788 177.584 -0.121 0.000 1.164 37 A CA 1.958 53.924 52.037 -0.119 0.000 0.644 37 A CB -0.586 18.364 19.000 -0.083 0.000 0.805 37 A HN 0.859 nan 8.150 nan 0.000 0.449 38 D N -1.894 118.434 120.400 -0.119 0.000 2.319 38 D HA 0.052 4.682 4.640 -0.018 0.000 0.230 38 D C -0.237 175.970 176.300 -0.156 0.000 1.094 38 D CA 0.569 54.501 54.000 -0.114 0.000 0.856 38 D CB -0.286 40.463 40.800 -0.084 0.000 0.915 38 D HN 0.292 nan 8.370 nan 0.000 0.517 39 D N -0.480 119.786 120.400 -0.223 0.000 3.028 39 D HA -0.153 4.476 4.640 -0.018 0.000 0.207 39 D C 0.008 176.053 176.300 -0.425 0.000 1.100 39 D CA 1.443 55.248 54.000 -0.326 0.000 0.995 39 D CB -1.875 38.776 40.800 -0.248 0.000 1.108 39 D HN 0.592 nan 8.370 nan 0.000 0.421 40 T N -3.072 111.289 114.554 -0.323 0.000 2.874 40 T HA 0.472 4.811 4.350 -0.018 0.000 0.281 40 T C 0.170 174.659 174.700 -0.352 0.000 0.994 40 T CA -0.585 61.340 62.100 -0.293 0.000 1.015 40 T CB 1.115 69.915 68.868 -0.115 0.000 1.028 40 T HN 0.171 nan 8.240 nan 0.000 0.523 41 W N 1.648 122.900 121.300 -0.081 0.000 2.308 41 W HA 0.378 5.027 4.660 -0.018 0.000 0.311 41 W C 0.433 176.999 176.519 0.077 0.000 1.088 41 W CA -0.835 56.476 57.345 -0.057 0.000 1.309 41 W CB 0.679 29.984 29.460 -0.259 0.000 1.229 41 W HN 0.813 nan 8.180 nan 0.000 0.427 42 E N 4.127 124.562 120.200 0.391 0.000 2.227 42 E HA 0.431 4.771 4.350 -0.018 0.000 0.282 42 E C -2.482 174.419 176.600 0.503 0.000 1.015 42 E CA -2.436 54.182 56.400 0.363 0.000 0.823 42 E CB 1.183 31.006 29.700 0.205 0.000 1.081 42 E HN 0.049 nan 8.360 nan 0.000 0.396 43 P HA -0.072 nan 4.420 nan 0.000 0.264 43 P C -1.193 176.222 177.300 0.191 0.000 1.183 43 P CA 0.210 63.430 63.100 0.200 0.000 0.763 43 P CB 0.233 32.023 31.700 0.149 0.000 0.807 44 F N 3.121 123.026 119.950 -0.075 0.000 2.531 44 F HA 0.591 5.108 4.527 -0.017 0.000 0.273 44 F C -0.083 175.695 175.800 -0.036 0.000 0.960 44 F CA 0.514 58.523 58.000 0.015 0.000 1.207 44 F CB 0.395 39.480 39.000 0.143 0.000 1.012 44 F HN 0.368 nan 8.300 nan 0.000 0.738 45 A N -0.114 122.640 122.820 -0.110 0.000 2.605 45 A HA 0.667 4.977 4.320 -0.018 0.000 0.294 45 A C -1.103 176.355 177.584 -0.211 0.000 1.062 45 A CA 0.120 52.035 52.037 -0.204 0.000 0.682 45 A CB 0.728 19.606 19.000 -0.204 0.000 1.278 45 A HN 0.524 nan 8.150 nan 0.000 0.410 46 S N -0.344 115.209 115.700 -0.245 0.000 2.615 46 S HA 0.991 5.451 4.470 -0.018 0.000 0.269 46 S C -0.167 174.268 174.600 -0.275 0.000 1.161 46 S CA -0.087 57.900 58.200 -0.355 0.000 0.817 46 S CB 1.208 64.046 63.200 -0.604 0.000 1.131 46 S HN 2.660 nan 8.310 nan 0.000 0.467 47 G N 0.247 108.872 108.800 -0.292 0.000 2.340 47 G HA2 0.548 4.498 3.960 -0.018 0.000 0.299 47 G HA3 0.548 4.498 3.960 -0.018 0.000 0.299 47 G C -2.369 172.432 174.900 -0.165 0.000 1.291 47 G CA -0.876 44.111 45.100 -0.189 0.000 0.841 47 G HN 0.622 nan 8.290 nan 0.000 0.500 48 K N 1.047 121.382 120.400 -0.108 0.000 2.316 48 K HA 0.582 4.891 4.320 -0.018 0.000 0.251 48 K C 0.202 176.759 176.600 -0.071 0.000 0.934 48 K CA -0.526 55.713 56.287 -0.081 0.000 0.802 48 K CB 1.768 34.236 32.500 -0.053 0.000 1.171 48 K HN 0.915 nan 8.250 nan 0.000 0.426 49 T N -1.000 113.508 114.554 -0.077 0.000 2.932 49 T HA 0.084 4.423 4.350 -0.018 0.000 0.312 49 T C 0.933 175.608 174.700 -0.042 0.000 1.071 49 T CA -0.486 61.571 62.100 -0.072 0.000 1.128 49 T CB 0.510 69.317 68.868 -0.102 0.000 0.984 49 T HN 0.552 nan 8.240 nan 0.000 0.549 50 S N 1.595 117.281 115.700 -0.023 0.000 2.640 50 S HA 0.200 4.659 4.470 -0.018 0.000 0.262 50 S C 1.203 175.799 174.600 -0.008 0.000 1.232 50 S CA -0.811 57.385 58.200 -0.006 0.000 0.988 50 S CB 0.386 63.597 63.200 0.019 0.000 1.034 50 S HN 0.740 nan 8.310 nan 0.000 0.569 51 E N 0.770 120.969 120.200 -0.002 0.000 2.267 51 E HA -0.116 4.223 4.350 -0.018 0.000 0.197 51 E C 1.995 178.596 176.600 0.000 0.000 0.998 51 E CA 1.515 57.915 56.400 0.000 0.000 0.830 51 E CB -0.474 29.227 29.700 0.001 0.000 0.751 51 E HN 0.785 nan 8.360 nan 0.000 0.491 52 S N -1.149 114.553 115.700 0.004 0.000 2.593 52 S HA 0.220 4.680 4.470 -0.018 0.000 0.217 52 S C 1.504 176.099 174.600 -0.008 0.000 0.966 52 S CA 0.546 58.750 58.200 0.007 0.000 0.914 52 S CB 0.407 63.623 63.200 0.025 0.000 0.776 52 S HN 0.276 nan 8.310 nan 0.000 0.523 53 G N 0.515 109.299 108.800 -0.027 0.000 2.148 53 G HA2 -0.235 3.715 3.960 -0.018 0.000 0.254 53 G HA3 -0.235 3.715 3.960 -0.018 0.000 0.254 53 G C -0.291 174.564 174.900 -0.074 0.000 0.981 53 G CA 0.254 45.315 45.100 -0.065 0.000 0.670 53 G HN 0.618 nan 8.290 nan 0.000 0.528 54 E N -0.860 119.315 120.200 -0.042 0.000 2.207 54 E HA 0.668 5.007 4.350 -0.018 0.000 0.270 54 E C -0.912 175.642 176.600 -0.077 0.000 0.927 54 E CA -1.054 55.297 56.400 -0.080 0.000 0.799 54 E CB 2.199 31.895 29.700 -0.008 0.000 1.172 54 E HN 0.166 nan 8.360 nan 0.000 0.404 55 L N 3.441 124.551 121.223 -0.189 0.000 2.372 55 L HA 0.305 4.635 4.340 -0.018 0.000 0.273 55 L C -1.258 175.464 176.870 -0.247 0.000 0.989 55 L CA -0.314 54.439 54.840 -0.144 0.000 0.841 55 L CB 0.675 42.654 42.059 -0.134 0.000 1.225 55 L HN 0.562 nan 8.230 nan 0.000 0.414 56 H N 3.200 122.227 119.070 -0.073 0.000 2.595 56 H HA 0.546 5.092 4.556 -0.017 0.000 0.346 56 H C 0.684 175.965 175.328 -0.077 0.000 1.181 56 H CA 0.005 56.010 56.048 -0.071 0.000 1.242 56 H CB 1.987 31.714 29.762 -0.058 0.000 1.652 56 H HN 0.792 nan 8.280 nan 0.000 0.548 57 G N 1.245 110.076 108.800 0.052 0.000 2.160 57 G HA2 -0.260 3.690 3.960 -0.018 0.000 0.251 57 G HA3 -0.260 3.690 3.960 -0.018 0.000 0.251 57 G C 1.033 175.897 174.900 -0.060 0.000 1.008 57 G CA 0.526 45.622 45.100 -0.007 0.000 0.724 57 G HN 0.548 nan 8.290 nan 0.000 0.514 58 L N -1.106 120.065 121.223 -0.086 0.000 2.093 58 L HA 0.186 4.515 4.340 -0.018 0.000 0.208 58 L C 1.737 178.525 176.870 -0.137 0.000 1.085 58 L CA 1.977 56.748 54.840 -0.115 0.000 0.755 58 L CB -0.028 41.967 42.059 -0.108 0.000 0.904 58 L HN 0.485 nan 8.230 nan 0.000 0.435 59 T N -2.394 112.095 114.554 -0.107 0.000 2.671 59 T HA 0.432 4.772 4.350 -0.018 0.000 0.300 59 T C -0.931 173.751 174.700 -0.030 0.000 1.238 59 T CA -0.151 61.903 62.100 -0.078 0.000 1.020 59 T CB 1.639 70.549 68.868 0.070 0.000 1.503 59 T HN 0.152 nan 8.240 nan 0.000 0.497 60 T N -1.026 113.553 114.554 0.041 0.000 2.907 60 T HA 0.556 4.896 4.350 -0.018 0.000 0.290 60 T C 0.837 175.620 174.700 0.139 0.000 1.066 60 T CA -0.676 61.461 62.100 0.061 0.000 1.012 60 T CB 1.694 70.591 68.868 0.048 0.000 1.184 60 T HN 0.613 nan 8.240 nan 0.000 0.522 61 E N 0.170 120.445 120.200 0.125 0.000 2.118 61 E HA -0.198 4.142 4.350 -0.018 0.000 0.195 61 E C 1.732 178.439 176.600 0.179 0.000 0.992 61 E CA 1.400 57.901 56.400 0.169 0.000 0.804 61 E CB -0.021 29.753 29.700 0.122 0.000 0.741 61 E HN 0.799 nan 8.360 nan 0.000 0.458 62 E N 0.908 121.190 120.200 0.136 0.000 2.077 62 E HA -0.180 4.159 4.350 -0.018 0.000 0.193 62 E C 1.618 178.318 176.600 0.166 0.000 0.989 62 E CA 1.215 57.690 56.400 0.124 0.000 0.800 62 E CB 0.158 29.910 29.700 0.087 0.000 0.746 62 E HN 0.246 nan 8.360 nan 0.000 0.452 63 E N -0.915 119.414 120.200 0.214 0.000 2.216 63 E HA -0.071 4.268 4.350 -0.018 0.000 0.192 63 E C 0.054 176.951 176.600 0.495 0.000 0.988 63 E CA 0.032 56.616 56.400 0.305 0.000 0.834 63 E CB 0.026 29.870 29.700 0.240 0.000 0.772 63 E HN 0.151 nan 8.360 nan 0.000 0.479 64 F N 2.890 122.995 119.950 0.259 0.000 2.640 64 F HA 0.104 4.620 4.527 -0.018 0.000 0.354 64 F C 0.244 176.116 175.800 0.119 0.000 1.213 64 F CA -1.241 56.861 58.000 0.170 0.000 1.314 64 F CB -0.269 38.763 39.000 0.053 0.000 1.679 64 F HN -0.299 nan 8.300 nan 0.000 0.622 65 V N 0.357 120.299 119.914 0.046 0.000 3.133 65 V HA 0.285 4.395 4.120 -0.018 0.000 0.305 65 V C 0.512 176.518 176.094 -0.147 0.000 1.084 65 V CA -1.127 61.156 62.300 -0.028 0.000 1.089 65 V CB 0.560 32.399 31.823 0.026 0.000 1.073 65 V HN 0.449 nan 8.190 nan 0.000 0.477 66 E N 1.307 121.443 120.200 -0.106 0.000 2.481 66 E HA 0.449 4.788 4.350 -0.018 0.000 0.263 66 E C 0.404 176.923 176.600 -0.135 0.000 0.992 66 E CA 1.055 57.391 56.400 -0.107 0.000 0.938 66 E CB 0.435 30.103 29.700 -0.053 0.000 0.933 66 E HN 1.250 nan 8.360 nan 0.000 0.453 67 G N 1.523 110.229 108.800 -0.156 0.000 2.341 67 G HA2 0.159 4.108 3.960 -0.018 0.000 0.293 67 G HA3 0.159 4.108 3.960 -0.018 0.000 0.293 67 G C -1.288 173.408 174.900 -0.341 0.000 1.298 67 G CA -1.100 43.823 45.100 -0.295 0.000 0.868 67 G HN 0.391 nan 8.290 nan 0.000 0.540 68 I N 0.753 121.069 120.570 -0.423 0.000 2.331 68 I HA 0.487 4.646 4.170 -0.018 0.000 0.292 68 I C -0.709 175.132 176.117 -0.459 0.000 0.998 68 I CA -0.550 60.564 61.300 -0.311 0.000 1.267 68 I CB 1.093 39.002 38.000 -0.153 0.000 1.386 68 I HN 0.406 nan 8.210 nan 0.000 0.476 69 Y N 4.884 124.944 120.300 -0.401 0.000 2.524 69 Y HA 0.502 5.041 4.550 -0.018 0.000 0.344 69 Y C -0.081 175.614 175.900 -0.341 0.000 1.012 69 Y CA -0.895 56.978 58.100 -0.377 0.000 1.068 69 Y CB 1.917 39.965 38.460 -0.688 0.000 1.249 69 Y HN 0.379 nan 8.280 nan 0.000 0.468 70 K N 1.702 122.054 120.400 -0.081 0.000 2.426 70 K HA 0.703 5.013 4.320 -0.018 0.000 0.254 70 K C -2.066 174.565 176.600 0.051 0.000 0.936 70 K CA -0.609 55.547 56.287 -0.218 0.000 0.801 70 K CB 1.502 33.462 32.500 -0.900 0.000 1.139 70 K HN 0.537 nan 8.250 nan 0.000 0.424 71 V N 3.867 123.847 119.914 0.110 0.000 2.347 71 V HA 0.260 4.369 4.120 -0.018 0.000 0.280 71 V C -0.400 175.721 176.094 0.046 0.000 1.021 71 V CA -0.677 61.691 62.300 0.112 0.000 0.847 71 V CB 1.188 33.097 31.823 0.145 0.000 0.990 71 V HN 0.819 nan 8.190 nan 0.000 0.444 72 E N 5.124 125.360 120.200 0.060 0.000 2.151 72 E HA 0.587 4.927 4.350 -0.018 0.000 0.275 72 E C -1.205 175.399 176.600 0.007 0.000 0.936 72 E CA -0.570 55.824 56.400 -0.010 0.000 0.777 72 E CB 1.286 30.979 29.700 -0.012 0.000 1.108 72 E HN 0.657 nan 8.360 nan 0.000 0.401 73 I N 3.712 124.262 120.570 -0.033 0.000 2.362 73 I HA 0.139 4.298 4.170 -0.018 0.000 0.289 73 I C -0.276 175.841 176.117 0.000 0.000 0.994 73 I CA -0.780 60.495 61.300 -0.042 0.000 1.158 73 I CB 1.532 39.463 38.000 -0.115 0.000 1.315 73 I HN 0.514 nan 8.210 nan 0.000 0.451 74 D N 4.786 125.204 120.400 0.029 0.000 2.608 74 D HA 0.006 4.636 4.640 -0.018 0.000 0.224 74 D C 1.505 177.841 176.300 0.061 0.000 1.123 74 D CA -0.077 53.968 54.000 0.074 0.000 1.030 74 D CB 0.509 41.361 40.800 0.088 0.000 1.093 74 D HN 0.682 nan 8.370 nan 0.000 0.497 75 T N -0.326 114.268 114.554 0.067 0.000 2.821 75 T HA -0.189 4.150 4.350 -0.018 0.000 0.267 75 T C 1.800 176.629 174.700 0.216 0.000 1.046 75 T CA 0.928 63.082 62.100 0.089 0.000 1.139 75 T CB -0.050 68.904 68.868 0.144 0.000 0.871 75 T HN 0.281 nan 8.240 nan 0.000 0.454 76 K N 1.019 121.548 120.400 0.215 0.000 2.057 76 K HA -0.062 4.247 4.320 -0.018 0.000 0.207 76 K C 2.521 179.228 176.600 0.178 0.000 1.049 76 K CA 1.472 57.893 56.287 0.225 0.000 0.931 76 K CB -0.307 32.271 32.500 0.131 0.000 0.714 76 K HN 0.357 nan 8.250 nan 0.000 0.440 77 S N 0.030 115.804 115.700 0.123 0.000 2.402 77 S HA -0.155 4.304 4.470 -0.018 0.000 0.229 77 S C 1.534 176.170 174.600 0.059 0.000 1.021 77 S CA 1.053 59.303 58.200 0.084 0.000 0.974 77 S CB -0.430 62.812 63.200 0.070 0.000 0.800 77 S HN 0.424 nan 8.310 nan 0.000 0.484 78 Y N 0.882 121.125 120.300 -0.094 0.000 2.145 78 Y HA -0.178 4.360 4.550 -0.019 0.000 0.286 78 Y C 1.838 177.601 175.900 -0.227 0.000 1.145 78 Y CA 1.287 59.243 58.100 -0.239 0.000 1.148 78 Y CB -0.533 37.664 38.460 -0.439 0.000 0.981 78 Y HN 0.273 nan 8.280 nan 0.000 0.507 79 W N 0.677 121.990 121.300 0.022 0.000 2.381 79 W HA -0.096 4.556 4.660 -0.014 0.000 0.301 79 W C 2.439 178.913 176.519 -0.075 0.000 1.205 79 W CA 1.142 58.458 57.345 -0.050 0.000 1.285 79 W CB -0.202 29.301 29.460 0.071 0.000 1.133 79 W HN -0.124 nan 8.180 nan 0.000 0.521 80 K N 0.236 120.738 120.400 0.170 0.000 2.103 80 K HA -0.167 4.142 4.320 -0.018 0.000 0.207 80 K C 2.208 178.821 176.600 0.021 0.000 1.048 80 K CA 1.492 57.833 56.287 0.090 0.000 0.930 80 K CB -0.544 32.001 32.500 0.075 0.000 0.716 80 K HN 0.114 nan 8.250 nan 0.000 0.444 81 A N 0.941 123.736 122.820 -0.042 0.000 2.019 81 A HA -0.104 4.205 4.320 -0.018 0.000 0.219 81 A C 1.861 179.389 177.584 -0.094 0.000 1.164 81 A CA 1.186 53.176 52.037 -0.078 0.000 0.644 81 A CB -0.393 18.538 19.000 -0.114 0.000 0.805 81 A HN 0.196 nan 8.150 nan 0.000 0.449 82 L N -1.245 119.909 121.223 -0.115 0.000 2.591 82 L HA 0.193 4.523 4.340 -0.018 0.000 0.228 82 L C 1.554 178.438 176.870 0.024 0.000 1.133 82 L CA 0.448 55.248 54.840 -0.066 0.000 0.880 82 L CB -0.165 41.843 42.059 -0.085 0.000 1.033 82 L HN 0.552 nan 8.230 nan 0.000 0.450 83 G N 1.302 110.124 108.800 0.036 0.000 2.176 83 G HA2 -0.288 3.662 3.960 -0.018 0.000 0.252 83 G HA3 -0.288 3.662 3.960 -0.018 0.000 0.252 83 G C -0.009 174.936 174.900 0.076 0.000 1.024 83 G CA 0.052 45.182 45.100 0.050 0.000 0.755 83 G HN 0.319 nan 8.290 nan 0.000 0.507 84 I N 0.413 121.058 120.570 0.125 0.000 2.474 84 I HA 0.460 4.619 4.170 -0.018 0.000 0.294 84 I C 0.538 176.723 176.117 0.113 0.000 1.005 84 I CA -0.764 60.611 61.300 0.124 0.000 1.113 84 I CB 2.099 40.215 38.000 0.194 0.000 1.289 84 I HN 0.099 nan 8.210 nan 0.000 0.436 85 S N 7.381 123.117 115.700 0.060 0.000 2.439 85 S HA 0.454 4.914 4.470 -0.018 0.000 0.282 85 S C -2.219 172.359 174.600 -0.036 0.000 1.170 85 S CA -1.106 57.120 58.200 0.043 0.000 1.054 85 S CB 0.316 63.552 63.200 0.061 0.000 0.956 85 S HN 0.372 nan 8.310 nan 0.000 0.490 86 P HA 0.349 nan 4.420 nan 0.000 0.287 86 P C 0.205 177.301 177.300 -0.340 0.000 1.292 86 P CA -0.741 62.214 63.100 -0.242 0.000 0.879 86 P CB 0.885 32.588 31.700 0.004 0.000 1.214 87 F N 0.499 120.008 119.950 -0.736 0.000 2.188 87 F HA 0.110 4.634 4.527 -0.005 0.000 0.289 87 F C 0.887 176.418 175.800 -0.448 0.000 1.082 87 F CA 0.934 58.461 58.000 -0.789 0.000 1.282 87 F CB -0.681 37.647 39.000 -1.120 0.000 1.060 87 F HN 0.281 nan 8.300 nan 0.000 0.493 88 H N 0.597 119.592 119.070 -0.126 0.000 2.551 88 H HA 0.163 4.707 4.556 -0.021 0.000 0.358 88 H C 1.240 176.467 175.328 -0.168 0.000 1.151 88 H CA -0.064 55.892 56.048 -0.153 0.000 1.374 88 H CB 0.671 30.511 29.762 0.130 0.000 1.473 88 H HN 0.070 nan 8.280 nan 0.000 0.574 89 E N 1.231 121.336 120.200 -0.159 0.000 2.106 89 E HA -0.070 4.269 4.350 -0.018 0.000 0.192 89 E C -0.071 176.480 176.600 -0.080 0.000 0.984 89 E CA 1.180 57.468 56.400 -0.187 0.000 0.806 89 E CB 0.046 29.536 29.700 -0.349 0.000 0.750 89 E HN 0.792 nan 8.360 nan 0.000 0.458 90 H N -3.316 115.794 119.070 0.066 0.000 2.904 90 H HA 0.629 5.175 4.556 -0.016 0.000 0.290 90 H C -1.443 173.835 175.328 -0.083 0.000 1.437 90 H CA -0.676 55.373 56.048 0.002 0.000 1.147 90 H CB 0.662 30.414 29.762 -0.017 0.000 1.824 90 H HN -0.017 nan 8.280 nan 0.000 0.505 91 A N 0.956 123.764 122.820 -0.021 0.000 2.318 91 A HA 0.693 5.002 4.320 -0.018 0.000 0.317 91 A C -1.090 176.447 177.584 -0.079 0.000 1.159 91 A CA -0.775 51.053 52.037 -0.348 0.000 0.799 91 A CB 0.707 19.147 19.000 -0.932 0.000 1.194 91 A HN 0.674 nan 8.150 nan 0.000 0.479 92 E N 1.384 121.605 120.200 0.035 0.000 2.234 92 E HA 0.571 4.911 4.350 -0.018 0.000 0.266 92 E C -1.231 175.412 176.600 0.073 0.000 0.877 92 E CA -0.986 55.431 56.400 0.029 0.000 0.758 92 E CB 1.238 30.939 29.700 0.003 0.000 1.170 92 E HN 0.186 nan 8.360 nan 0.000 0.415 93 V N 2.617 122.578 119.914 0.078 0.000 2.357 93 V HA 0.512 4.622 4.120 -0.018 0.000 0.284 93 V C -0.597 175.632 176.094 0.225 0.000 1.018 93 V CA -0.874 61.522 62.300 0.160 0.000 0.841 93 V CB 1.585 33.497 31.823 0.149 0.000 0.991 93 V HN 0.612 nan 8.190 nan 0.000 0.437 94 V N 6.676 126.731 119.914 0.235 0.000 2.487 94 V HA 0.730 4.839 4.120 -0.018 0.000 0.298 94 V C -0.552 175.738 176.094 0.326 0.000 1.028 94 V CA -0.529 61.892 62.300 0.201 0.000 0.860 94 V CB 1.348 33.257 31.823 0.142 0.000 0.991 94 V HN 0.832 nan 8.190 nan 0.000 0.427 95 F N 1.161 121.197 119.950 0.144 0.000 2.686 95 F HA 0.779 5.295 4.527 -0.018 0.000 0.311 95 F C -0.514 175.369 175.800 0.139 0.000 1.128 95 F CA -0.846 57.232 58.000 0.131 0.000 0.946 95 F CB 1.503 40.575 39.000 0.119 0.000 1.336 95 F HN 0.239 nan 8.300 nan 0.000 0.457 96 T N 2.187 116.866 114.554 0.208 0.000 2.767 96 T HA 0.691 5.031 4.350 -0.018 0.000 0.288 96 T C -0.041 174.792 174.700 0.221 0.000 0.963 96 T CA -0.211 61.944 62.100 0.091 0.000 1.019 96 T CB 1.161 70.077 68.868 0.080 0.000 0.923 96 T HN 0.910 nan 8.240 nan 0.000 0.468 97 A N 4.457 127.304 122.820 0.045 0.000 2.366 97 A HA 0.533 4.843 4.320 -0.018 0.000 0.272 97 A C 0.213 177.831 177.584 0.058 0.000 1.135 97 A CA -0.582 51.429 52.037 -0.042 0.000 0.804 97 A CB 0.139 18.806 19.000 -0.555 0.000 1.064 97 A HN 0.787 nan 8.150 nan 0.000 0.499 98 N N 1.933 120.757 118.700 0.207 0.000 2.352 98 N HA 0.167 4.897 4.740 -0.018 0.000 0.291 98 N C -0.789 174.815 175.510 0.157 0.000 1.040 98 N CA -0.483 52.657 53.050 0.149 0.000 0.864 98 N CB 2.096 40.675 38.487 0.153 0.000 1.440 98 N HN 0.583 nan 8.380 nan 0.000 0.483 99 D N 0.247 120.703 120.400 0.095 0.000 2.269 99 D HA -0.056 4.573 4.640 -0.018 0.000 0.208 99 D C 1.314 177.658 176.300 0.073 0.000 0.963 99 D CA 1.168 55.221 54.000 0.089 0.000 0.864 99 D CB 0.292 41.128 40.800 0.059 0.000 0.936 99 D HN 0.455 nan 8.370 nan 0.000 0.505 100 S N -0.473 115.264 115.700 0.062 0.000 2.522 100 S HA 0.124 4.583 4.470 -0.018 0.000 0.227 100 S C 1.335 175.959 174.600 0.040 0.000 0.986 100 S CA 0.201 58.428 58.200 0.045 0.000 0.929 100 S CB 0.028 63.251 63.200 0.037 0.000 0.769 100 S HN 0.220 nan 8.310 nan 0.000 0.529 101 G N 2.197 111.029 108.800 0.054 0.000 2.543 101 G HA2 0.534 4.483 3.960 -0.018 0.000 0.290 101 G HA3 0.534 4.483 3.960 -0.018 0.000 0.290 101 G C -2.889 172.002 174.900 -0.016 0.000 1.310 101 G CA -1.714 43.398 45.100 0.020 0.000 1.025 101 G HN 0.136 nan 8.290 nan 0.000 0.502 102 P HA 0.195 nan 4.420 nan 0.000 0.272 102 P C 0.418 177.621 177.300 -0.161 0.000 1.240 102 P CA -0.369 62.666 63.100 -0.107 0.000 0.791 102 P CB 0.694 32.315 31.700 -0.131 0.000 0.978 103 R N 0.500 120.946 120.500 -0.091 0.000 2.254 103 R HA 0.156 4.485 4.340 -0.018 0.000 0.195 103 R C 0.412 176.727 176.300 0.025 0.000 0.957 103 R CA 0.553 56.660 56.100 0.013 0.000 1.024 103 R CB -0.020 30.310 30.300 0.050 0.000 0.952 103 R HN 0.495 nan 8.270 nan 0.000 0.484 104 R N 0.453 120.877 120.500 -0.127 0.000 2.534 104 R HA 0.380 4.709 4.340 -0.018 0.000 0.301 104 R C -1.344 174.839 176.300 -0.196 0.000 0.961 104 R CA -0.607 55.462 56.100 -0.050 0.000 0.871 104 R CB 1.636 31.915 30.300 -0.034 0.000 1.170 104 R HN -0.095 nan 8.270 nan 0.000 0.446 105 Y N 0.579 120.849 120.300 -0.051 0.000 2.328 105 Y HA 0.310 4.849 4.550 -0.018 0.000 0.336 105 Y C 0.199 176.010 175.900 -0.148 0.000 0.960 105 Y CA -0.648 57.393 58.100 -0.099 0.000 1.134 105 Y CB 2.377 40.776 38.460 -0.101 0.000 1.166 105 Y HN 0.398 nan 8.280 nan 0.000 0.464 106 T N 5.295 119.831 114.554 -0.029 0.000 2.758 106 T HA 0.473 4.813 4.350 -0.018 0.000 0.285 106 T C -0.388 174.256 174.700 -0.094 0.000 0.981 106 T CA -0.517 61.539 62.100 -0.074 0.000 0.965 106 T CB 0.415 69.238 68.868 -0.075 0.000 0.927 106 T HN 0.255 nan 8.240 nan 0.000 0.448 107 I N 3.488 123.988 120.570 -0.118 0.000 2.312 107 I HA 0.546 4.706 4.170 -0.018 0.000 0.290 107 I C 0.439 176.503 176.117 -0.089 0.000 1.008 107 I CA -0.907 60.321 61.300 -0.121 0.000 1.226 107 I CB 0.417 38.337 38.000 -0.134 0.000 1.371 107 I HN 0.654 nan 8.210 nan 0.000 0.468 108 A N 5.634 128.416 122.820 -0.064 0.000 2.337 108 A HA 0.938 5.247 4.320 -0.018 0.000 0.329 108 A C -0.440 177.129 177.584 -0.024 0.000 1.146 108 A CA -0.533 51.474 52.037 -0.050 0.000 0.800 108 A CB 1.533 20.510 19.000 -0.039 0.000 1.220 108 A HN 0.792 nan 8.150 nan 0.000 0.472 109 A N 1.397 124.199 122.820 -0.030 0.000 2.381 109 A HA 0.633 4.943 4.320 -0.018 0.000 0.299 109 A C -1.380 176.209 177.584 0.009 0.000 1.049 109 A CA -0.394 51.643 52.037 0.000 0.000 0.715 109 A CB 1.088 20.054 19.000 -0.057 0.000 1.222 109 A HN 1.472 nan 8.150 nan 0.000 0.428 110 L N 3.648 124.914 121.223 0.072 0.000 2.276 110 L HA 0.629 4.959 4.340 -0.018 0.000 0.286 110 L C -1.099 175.875 176.870 0.174 0.000 1.024 110 L CA -0.244 54.651 54.840 0.091 0.000 0.826 110 L CB 0.672 42.784 42.059 0.088 0.000 1.211 110 L HN 0.615 nan 8.230 nan 0.000 0.422 111 L N 4.419 125.759 121.223 0.196 0.000 2.309 111 L HA 0.658 4.988 4.340 -0.018 0.000 0.282 111 L C 0.052 177.260 176.870 0.563 0.000 1.036 111 L CA -0.324 54.741 54.840 0.376 0.000 0.806 111 L CB 1.567 43.811 42.059 0.308 0.000 1.220 111 L HN 0.625 nan 8.230 nan 0.000 0.429 112 S N 2.053 118.053 115.700 0.501 0.000 2.632 112 S HA 0.449 4.908 4.470 -0.018 0.000 0.289 112 S C -2.048 172.506 174.600 -0.076 0.000 1.115 112 S CA -1.034 57.315 58.200 0.249 0.000 0.889 112 S CB 2.322 65.605 63.200 0.139 0.000 1.116 112 S HN 0.351 nan 8.310 nan 0.000 0.486 113 P HA -0.072 nan 4.420 nan 0.000 0.216 113 P C 0.092 177.265 177.300 -0.213 0.000 1.153 113 P CA 1.451 64.087 63.100 -0.773 0.000 0.858 113 P CB 0.044 31.404 31.700 -0.567 0.000 0.789 114 Y N -1.400 118.849 120.300 -0.086 0.000 2.636 114 Y HA 0.314 4.852 4.550 -0.019 0.000 0.260 114 Y C 0.744 176.705 175.900 0.101 0.000 1.177 114 Y CA -0.171 57.910 58.100 -0.031 0.000 1.209 114 Y CB 0.226 38.572 38.460 -0.189 0.000 1.166 114 Y HN -0.080 nan 8.280 nan 0.000 0.531 115 S N -0.591 115.315 115.700 0.345 0.000 2.565 115 S HA 0.711 5.170 4.470 -0.018 0.000 0.269 115 S C -1.456 173.325 174.600 0.300 0.000 1.153 115 S CA -0.751 57.605 58.200 0.260 0.000 0.835 115 S CB 1.564 64.830 63.200 0.110 0.000 1.122 115 S HN 0.205 nan 8.310 nan 0.000 0.462 116 Y N -1.340 119.011 120.300 0.085 0.000 2.571 116 Y HA 0.860 5.405 4.550 -0.009 0.000 0.341 116 Y C -1.017 174.902 175.900 0.031 0.000 1.076 116 Y CA -0.986 57.145 58.100 0.052 0.000 1.029 116 Y CB 1.205 39.669 38.460 0.008 0.000 1.308 116 Y HN 0.671 nan 8.280 nan 0.000 0.461 117 S N 1.392 117.209 115.700 0.196 0.000 2.482 117 S HA 0.717 5.176 4.470 -0.018 0.000 0.303 117 S C -0.910 173.793 174.600 0.171 0.000 1.091 117 S CA -0.701 57.566 58.200 0.113 0.000 1.057 117 S CB 1.792 65.034 63.200 0.069 0.000 1.031 117 S HN 0.818 nan 8.310 nan 0.000 0.485 118 T N 1.353 115.991 114.554 0.140 0.000 2.900 118 T HA 0.723 5.063 4.350 -0.018 0.000 0.295 118 T C -0.906 173.829 174.700 0.057 0.000 1.044 118 T CA -0.279 61.888 62.100 0.111 0.000 0.995 118 T CB 1.827 70.789 68.868 0.156 0.000 1.072 118 T HN 0.559 nan 8.240 nan 0.000 0.473 119 T N 1.472 116.041 114.554 0.024 0.000 2.864 119 T HA 0.785 5.125 4.350 -0.018 0.000 0.299 119 T C -1.605 173.078 174.700 -0.028 0.000 1.166 119 T CA -0.322 61.780 62.100 0.003 0.000 1.007 119 T CB 1.381 70.250 68.868 0.002 0.000 1.219 119 T HN 0.938 nan 8.240 nan 0.000 0.506 120 A N 1.921 124.719 122.820 -0.038 0.000 2.331 120 A HA 0.757 5.067 4.320 -0.018 0.000 0.320 120 A C -1.087 176.463 177.584 -0.057 0.000 1.138 120 A CA -0.529 51.467 52.037 -0.068 0.000 0.790 120 A CB 1.276 20.227 19.000 -0.082 0.000 1.206 120 A HN 0.700 nan 8.150 nan 0.000 0.470 121 V N 3.125 122.998 119.914 -0.069 0.000 2.350 121 V HA 0.430 4.540 4.120 -0.018 0.000 0.285 121 V C -0.520 175.505 176.094 -0.115 0.000 1.014 121 V CA -0.486 61.770 62.300 -0.073 0.000 0.831 121 V CB 1.181 32.969 31.823 -0.058 0.000 1.000 121 V HN 0.611 nan 8.190 nan 0.000 0.433 122 V N 4.710 124.536 119.914 -0.147 0.000 2.350 122 V HA 0.703 4.812 4.120 -0.018 0.000 0.285 122 V C 0.292 176.265 176.094 -0.201 0.000 1.014 122 V CA -0.228 61.911 62.300 -0.268 0.000 0.831 122 V CB 1.614 33.235 31.823 -0.337 0.000 1.000 122 V HN 1.011 nan 8.190 nan 0.000 0.433 123 T N 1.249 115.687 114.554 -0.193 0.000 2.887 123 T HA 0.626 4.965 4.350 -0.018 0.000 0.292 123 T C -0.566 174.072 174.700 -0.104 0.000 1.087 123 T CA -0.899 61.131 62.100 -0.118 0.000 1.009 123 T CB 2.467 71.288 68.868 -0.079 0.000 1.203 123 T HN 0.365 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.662 118.700 -0.063 0.000 1.763 124 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.038 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