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 2qel_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESSDSHGLTT 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 0.000 177.339 177.300 0.065 0.000 1.155 11 P CA 0.000 63.118 63.100 0.031 0.000 0.800 11 P CB 0.000 31.694 31.700 -0.009 0.000 0.726 12 L N 1.702 122.918 121.223 -0.011 0.000 2.376 12 L HA 0.718 5.052 4.340 -0.010 0.000 0.275 12 L C -1.113 175.773 176.870 0.026 0.000 0.987 12 L CA -0.485 54.377 54.840 0.035 0.000 0.828 12 L CB 1.583 43.615 42.059 -0.044 0.000 1.249 12 L HN -0.030 nan 8.230 nan 0.000 0.409 13 M N 5.473 125.099 119.600 0.044 0.000 2.321 13 M HA 0.583 5.057 4.480 -0.010 0.000 0.315 13 M C -1.250 175.062 176.300 0.019 0.000 1.052 13 M CA -0.859 54.446 55.300 0.008 0.000 0.936 13 M CB 2.239 34.827 32.600 -0.020 0.000 1.639 13 M HN 0.268 nan 8.290 nan 0.000 0.433 14 V N 3.419 123.339 119.914 0.010 0.000 2.409 14 V HA 0.439 4.554 4.120 -0.010 0.000 0.291 14 V C -0.398 175.707 176.094 0.018 0.000 1.020 14 V CA -0.835 61.474 62.300 0.015 0.000 0.848 14 V CB 1.777 33.610 31.823 0.017 0.000 0.990 14 V HN 0.762 nan 8.190 nan 0.000 0.430 15 K N 3.620 124.043 120.400 0.039 0.000 2.206 15 K HA 0.768 5.082 4.320 -0.010 0.000 0.264 15 K C -1.262 175.367 176.600 0.049 0.000 0.967 15 K CA -0.670 55.686 56.287 0.115 0.000 0.844 15 K CB 2.379 35.006 32.500 0.212 0.000 1.099 15 K HN 0.467 nan 8.250 nan 0.000 0.441 16 V N 4.799 124.712 119.914 -0.002 0.000 2.407 16 V HA 0.434 4.548 4.120 -0.010 0.000 0.291 16 V C -0.614 175.353 176.094 -0.211 0.000 1.018 16 V CA -0.905 61.322 62.300 -0.122 0.000 0.842 16 V CB 1.030 32.745 31.823 -0.181 0.000 0.996 16 V HN 0.604 nan 8.190 nan 0.000 0.426 17 L N 3.307 124.419 121.223 -0.184 0.000 2.365 17 L HA 0.613 4.947 4.340 -0.010 0.000 0.273 17 L C -0.505 176.276 176.870 -0.148 0.000 1.000 17 L CA -0.557 54.169 54.840 -0.190 0.000 0.819 17 L CB 2.281 44.272 42.059 -0.114 0.000 1.284 17 L HN 0.507 nan 8.230 nan 0.000 0.418 18 D N 1.847 122.163 120.400 -0.140 0.000 2.339 18 D HA 0.285 4.919 4.640 -0.010 0.000 0.241 18 D C 0.593 176.951 176.300 0.098 0.000 1.183 18 D CA -0.098 53.892 54.000 -0.016 0.000 0.859 18 D CB 2.134 42.931 40.800 -0.004 0.000 1.067 18 D HN 0.652 nan 8.370 nan 0.000 0.484 19 A N 3.454 126.385 122.820 0.185 0.000 2.167 19 A HA -0.011 4.303 4.320 -0.010 0.000 0.214 19 A C 1.972 179.652 177.584 0.159 0.000 1.151 19 A CA 0.487 52.614 52.037 0.151 0.000 0.735 19 A CB 0.149 19.244 19.000 0.159 0.000 0.802 19 A HN 0.498 nan 8.150 nan 0.000 0.467 20 V N -0.710 119.345 119.914 0.235 0.000 2.446 20 V HA -0.074 4.040 4.120 -0.010 0.000 0.244 20 V C 2.409 178.594 176.094 0.151 0.000 1.039 20 V CA 1.857 64.282 62.300 0.208 0.000 1.045 20 V CB -0.543 31.467 31.823 0.312 0.000 0.681 20 V HN 0.504 nan 8.190 nan 0.000 0.459 21 R N -0.290 120.301 120.500 0.151 0.000 2.282 21 R HA 0.295 4.629 4.340 -0.010 0.000 0.195 21 R C 1.382 177.718 176.300 0.060 0.000 0.909 21 R CA 0.618 56.778 56.100 0.100 0.000 1.039 21 R CB 0.417 30.779 30.300 0.103 0.000 1.015 21 R HN 0.538 nan 8.270 nan 0.000 0.513 22 G N 1.857 110.688 108.800 0.051 0.000 2.314 22 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.292 22 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.292 22 G C -0.311 174.582 174.900 -0.011 0.000 1.059 22 G CA 0.580 45.691 45.100 0.019 0.000 0.982 22 G HN 0.392 nan 8.290 nan 0.000 0.505 23 S N -1.511 114.169 115.700 -0.034 0.000 2.588 23 S HA 0.823 5.287 4.470 -0.010 0.000 0.275 23 S C -2.960 171.541 174.600 -0.165 0.000 1.130 23 S CA -1.841 56.312 58.200 -0.078 0.000 0.855 23 S CB 2.898 66.079 63.200 -0.032 0.000 1.116 23 S HN 0.059 nan 8.310 nan 0.000 0.472 24 P HA 0.206 nan 4.420 nan 0.000 0.263 24 P C -0.850 176.308 177.300 -0.238 0.000 1.175 24 P CA 0.235 63.129 63.100 -0.344 0.000 0.761 24 P CB 0.150 31.665 31.700 -0.309 0.000 0.794 25 A N 5.134 127.749 122.820 -0.343 0.000 2.343 25 A HA 0.428 4.742 4.320 -0.010 0.000 0.305 25 A C 0.507 177.905 177.584 -0.310 0.000 1.308 25 A CA -0.518 51.206 52.037 -0.522 0.000 0.949 25 A CB -0.876 17.439 19.000 -1.142 0.000 1.148 25 A HN 0.599 nan 8.150 nan 0.000 0.545 26 I N -0.206 120.300 120.570 -0.106 0.000 2.566 26 I HA 0.577 4.741 4.170 -0.010 0.000 0.303 26 I C 0.560 176.683 176.117 0.010 0.000 0.983 26 I CA -0.692 60.585 61.300 -0.038 0.000 1.235 26 I CB 1.175 39.170 38.000 -0.007 0.000 1.386 26 I HN 0.734 nan 8.210 nan 0.000 0.494 27 N N 2.183 120.879 118.700 -0.005 0.000 2.741 27 N HA -0.154 4.580 4.740 -0.010 0.000 0.250 27 N C -0.928 174.588 175.510 0.010 0.000 1.115 27 N CA 0.795 53.848 53.050 0.006 0.000 0.724 27 N CB -0.957 37.543 38.487 0.022 0.000 1.090 27 N HN 0.526 nan 8.380 nan 0.000 0.558 28 V N 0.695 120.588 119.914 -0.034 0.000 2.488 28 V HA 0.573 4.687 4.120 -0.010 0.000 0.277 28 V C 1.178 177.248 176.094 -0.041 0.000 1.046 28 V CA -0.188 62.080 62.300 -0.052 0.000 0.986 28 V CB 0.929 32.650 31.823 -0.170 0.000 0.989 28 V HN 0.424 nan 8.190 nan 0.000 0.475 29 A N 5.669 128.488 122.820 -0.002 0.000 2.454 29 A HA 0.571 4.886 4.320 -0.010 0.000 0.260 29 A C -0.289 177.294 177.584 -0.002 0.000 1.106 29 A CA -0.161 51.877 52.037 0.001 0.000 0.780 29 A CB 0.201 19.268 19.000 0.113 0.000 1.044 29 A HN 0.733 nan 8.150 nan 0.000 0.498 30 V N 4.191 124.038 119.914 -0.113 0.000 2.487 30 V HA 0.399 4.513 4.120 -0.010 0.000 0.298 30 V C -0.857 175.073 176.094 -0.273 0.000 1.028 30 V CA -0.536 61.711 62.300 -0.088 0.000 0.860 30 V CB 1.436 33.219 31.823 -0.068 0.000 0.991 30 V HN 0.970 nan 8.190 nan 0.000 0.427 31 H N 2.045 121.096 119.070 -0.032 0.000 2.529 31 H HA 0.733 5.283 4.556 -0.010 0.000 0.348 31 H C -0.660 174.553 175.328 -0.190 0.000 1.079 31 H CA -0.545 55.411 56.048 -0.154 0.000 1.198 31 H CB 2.066 31.771 29.762 -0.095 0.000 1.521 31 H HN 0.465 nan 8.280 nan 0.000 0.514 32 V N 4.407 124.191 119.914 -0.217 0.000 2.513 32 V HA 0.450 4.564 4.120 -0.010 0.000 0.299 32 V C -0.706 175.265 176.094 -0.205 0.000 1.035 32 V CA -0.690 61.616 62.300 0.009 0.000 0.889 32 V CB 0.830 32.837 31.823 0.306 0.000 0.988 32 V HN 0.557 nan 8.190 nan 0.000 0.440 33 F N 2.405 122.523 119.950 0.280 0.000 2.588 33 F HA 0.696 5.217 4.527 -0.010 0.000 0.314 33 F C 0.111 176.078 175.800 0.278 0.000 1.069 33 F CA -0.815 57.367 58.000 0.303 0.000 0.931 33 F CB 2.013 41.152 39.000 0.232 0.000 1.260 33 F HN 0.313 nan 8.300 nan 0.000 0.465 34 R N 1.866 122.578 120.500 0.354 0.000 2.532 34 R HA 0.386 4.720 4.340 -0.010 0.000 0.295 34 R C -0.760 175.497 176.300 -0.071 0.000 0.968 34 R CA -0.851 55.135 56.100 -0.191 0.000 0.916 34 R CB 1.444 31.594 30.300 -0.250 0.000 1.124 34 R HN 0.712 nan 8.270 nan 0.000 0.463 35 K N 2.442 122.601 120.400 -0.403 0.000 2.322 35 K HA 0.201 4.515 4.320 -0.010 0.000 0.283 35 K C -0.096 176.215 176.600 -0.482 0.000 1.042 35 K CA 0.302 56.127 56.287 -0.771 0.000 0.958 35 K CB 1.280 33.166 32.500 -1.025 0.000 0.984 35 K HN 0.754 nan 8.250 nan 0.000 0.473 36 A N 3.228 125.775 122.820 -0.455 0.000 2.127 36 A HA 0.471 4.785 4.320 -0.010 0.000 0.204 36 A C 0.047 177.483 177.584 -0.247 0.000 1.243 36 A CA 0.767 52.647 52.037 -0.261 0.000 0.887 36 A CB 0.337 19.242 19.000 -0.159 0.000 0.933 36 A HN 0.784 nan 8.150 nan 0.000 0.479 37 A N -1.034 121.592 122.820 -0.324 0.000 2.415 37 A HA 0.448 4.762 4.320 -0.010 0.000 0.294 37 A C -1.838 175.566 177.584 -0.300 0.000 1.019 37 A CA -0.586 51.301 52.037 -0.250 0.000 0.603 37 A CB -0.451 18.451 19.000 -0.162 0.000 1.382 37 A HN 0.037 nan 8.150 nan 0.000 0.483 38 D N 1.467 121.743 120.400 -0.207 0.000 2.982 38 D HA 0.134 4.768 4.640 -0.010 0.000 0.222 38 D C 0.270 176.466 176.300 -0.173 0.000 1.124 38 D CA 2.801 56.701 54.000 -0.167 0.000 0.810 38 D CB 0.179 40.920 40.800 -0.098 0.000 1.152 38 D HN 0.831 nan 8.370 nan 0.000 0.538 39 D N 1.616 121.909 120.400 -0.178 0.000 2.708 39 D HA -0.194 4.440 4.640 -0.010 0.000 0.236 39 D C -1.172 175.041 176.300 -0.145 0.000 1.146 39 D CA 1.067 55.025 54.000 -0.070 0.000 0.662 39 D CB -0.857 39.949 40.800 0.010 0.000 1.059 39 D HN 0.239 nan 8.370 nan 0.000 0.428 40 T N 0.635 114.926 114.554 -0.438 0.000 2.937 40 T HA 0.553 4.897 4.350 -0.010 0.000 0.297 40 T C -0.731 173.629 174.700 -0.566 0.000 0.991 40 T CA -0.571 61.328 62.100 -0.334 0.000 0.990 40 T CB 0.664 69.407 68.868 -0.207 0.000 0.991 40 T HN 0.198 nan 8.240 nan 0.000 0.440 41 W N 1.971 123.232 121.300 -0.066 0.000 2.739 41 W HA 0.511 5.165 4.660 -0.009 0.000 0.331 41 W C -0.021 176.565 176.519 0.112 0.000 1.049 41 W CA -0.790 56.539 57.345 -0.028 0.000 1.234 41 W CB 1.310 30.649 29.460 -0.202 0.000 1.404 41 W HN 0.385 nan 8.180 nan 0.000 0.477 42 E N 3.750 124.181 120.200 0.386 0.000 2.191 42 E HA 0.327 4.671 4.350 -0.010 0.000 0.278 42 E C -2.354 174.514 176.600 0.446 0.000 0.972 42 E CA -2.104 54.490 56.400 0.323 0.000 0.804 42 E CB 1.274 31.079 29.700 0.175 0.000 1.110 42 E HN -0.009 nan 8.360 nan 0.000 0.394 43 P HA 0.039 nan 4.420 nan 0.000 0.271 43 P C -0.159 177.234 177.300 0.154 0.000 1.216 43 P CA 0.031 63.206 63.100 0.126 0.000 0.771 43 P CB 0.415 32.154 31.700 0.066 0.000 0.864 44 F N 2.997 122.926 119.950 -0.036 0.000 2.490 44 F HA 0.566 5.087 4.527 -0.010 0.000 0.280 44 F C 0.138 175.921 175.800 -0.027 0.000 1.030 44 F CA 0.628 58.665 58.000 0.062 0.000 1.367 44 F CB 0.368 39.518 39.000 0.250 0.000 1.131 44 F HN 0.469 nan 8.300 nan 0.000 0.632 45 A N -0.348 122.384 122.820 -0.146 0.000 2.567 45 A HA 0.628 4.942 4.320 -0.010 0.000 0.291 45 A C -1.071 176.401 177.584 -0.187 0.000 1.048 45 A CA -0.001 51.883 52.037 -0.256 0.000 0.661 45 A CB 0.402 19.179 19.000 -0.372 0.000 1.288 45 A HN 0.668 nan 8.150 nan 0.000 0.424 46 S N -0.847 114.725 115.700 -0.214 0.000 2.611 46 S HA 0.993 5.458 4.470 -0.010 0.000 0.268 46 S C -0.126 174.317 174.600 -0.261 0.000 1.156 46 S CA 0.385 58.401 58.200 -0.307 0.000 0.817 46 S CB 1.000 63.944 63.200 -0.427 0.000 1.122 46 S HN 2.869 nan 8.310 nan 0.000 0.466 47 G N 0.517 109.129 108.800 -0.314 0.000 2.344 47 G HA2 0.423 4.377 3.960 -0.010 0.000 0.282 47 G HA3 0.423 4.377 3.960 -0.010 0.000 0.282 47 G C -2.336 172.459 174.900 -0.175 0.000 1.281 47 G CA -0.897 44.083 45.100 -0.201 0.000 0.877 47 G HN 0.747 nan 8.290 nan 0.000 0.494 48 K N 0.420 120.755 120.400 -0.107 0.000 2.318 48 K HA 0.609 4.923 4.320 -0.010 0.000 0.249 48 K C -0.001 176.562 176.600 -0.060 0.000 0.942 48 K CA -0.505 55.736 56.287 -0.076 0.000 0.808 48 K CB 2.025 34.496 32.500 -0.049 0.000 1.189 48 K HN 0.846 nan 8.250 nan 0.000 0.428 49 T N -0.553 113.967 114.554 -0.056 0.000 2.902 49 T HA 0.136 4.480 4.350 -0.010 0.000 0.301 49 T C 0.102 174.785 174.700 -0.029 0.000 1.012 49 T CA -0.515 61.559 62.100 -0.043 0.000 1.151 49 T CB 0.163 68.995 68.868 -0.060 0.000 0.946 49 T HN 0.526 nan 8.240 nan 0.000 0.542 50 S N 1.622 117.314 115.700 -0.014 0.000 2.614 50 S HA 0.376 4.840 4.470 -0.010 0.000 0.288 50 S C -0.718 173.890 174.600 0.013 0.000 1.137 50 S CA -1.072 57.125 58.200 -0.006 0.000 0.992 50 S CB 1.639 64.831 63.200 -0.014 0.000 1.026 50 S HN 0.894 nan 8.310 nan 0.000 0.486 51 E N 2.077 122.289 120.200 0.018 0.000 1.893 51 E HA 0.235 4.579 4.350 -0.010 0.000 0.269 51 E C -0.710 175.905 176.600 0.024 0.000 1.129 51 E CA -0.172 56.252 56.400 0.040 0.000 0.904 51 E CB 0.317 30.037 29.700 0.033 0.000 1.077 51 E HN 0.566 nan 8.360 nan 0.000 0.407 52 S N 3.226 118.937 115.700 0.019 0.000 2.912 52 S HA 0.200 4.664 4.470 -0.010 0.000 0.184 52 S C 0.215 174.819 174.600 0.006 0.000 1.390 52 S CA -0.015 58.188 58.200 0.005 0.000 1.088 52 S CB -0.223 62.972 63.200 -0.007 0.000 1.284 52 S HN 0.741 nan 8.310 nan 0.000 0.502 53 S N 2.135 117.845 115.700 0.018 0.000 4.150 53 S HA -0.264 4.200 4.470 -0.010 0.000 0.575 53 S C 0.983 175.597 174.600 0.024 0.000 1.878 53 S CA 1.462 59.675 58.200 0.020 0.000 4.245 53 S CB -1.374 61.831 63.200 0.007 0.000 0.231 53 S HN 0.704 nan 8.310 nan 0.000 0.469 54 D N 1.931 122.328 120.400 -0.004 0.000 2.224 54 D HA 0.058 4.692 4.640 -0.010 0.000 0.205 54 D C 1.011 177.250 176.300 -0.102 0.000 0.965 54 D CA 1.201 55.182 54.000 -0.031 0.000 0.852 54 D CB -0.158 40.623 40.800 -0.033 0.000 0.947 54 D HN 0.535 nan 8.370 nan 0.000 0.494 55 S N 0.155 115.803 115.700 -0.086 0.000 2.642 55 S HA 0.105 4.569 4.470 -0.010 0.000 0.309 55 S C 0.946 175.502 174.600 -0.073 0.000 1.125 55 S CA -0.765 57.358 58.200 -0.129 0.000 1.055 55 S CB -0.187 62.963 63.200 -0.082 0.000 1.157 55 S HN 0.408 nan 8.310 nan 0.000 0.513 56 H N 1.705 120.757 119.070 -0.029 0.000 2.553 56 H HA 0.314 4.864 4.556 -0.009 0.000 0.265 56 H C 0.696 175.996 175.328 -0.046 0.000 0.964 56 H CA -0.127 55.900 56.048 -0.035 0.000 1.156 56 H CB 0.086 29.828 29.762 -0.033 0.000 1.411 56 H HN 0.631 nan 8.280 nan 0.000 0.558 57 G N 1.306 110.154 108.800 0.081 0.000 2.971 57 G HA2 0.409 4.363 3.960 -0.010 0.000 0.235 57 G HA3 0.409 4.363 3.960 -0.010 0.000 0.235 57 G C -1.194 173.702 174.900 -0.006 0.000 1.351 57 G CA -0.865 44.275 45.100 0.068 0.000 1.039 57 G HN 0.153 nan 8.290 nan 0.000 0.563 58 L N 0.373 121.585 121.223 -0.018 0.000 2.275 58 L HA 0.617 4.951 4.340 -0.010 0.000 0.288 58 L C -0.034 176.814 176.870 -0.037 0.000 1.046 58 L CA -0.089 54.730 54.840 -0.036 0.000 0.805 58 L CB 1.390 43.422 42.059 -0.046 0.000 1.193 58 L HN 0.358 nan 8.230 nan 0.000 0.426 59 T N 3.119 117.645 114.554 -0.047 0.000 2.807 59 T HA 0.576 4.920 4.350 -0.010 0.000 0.279 59 T C -0.324 174.338 174.700 -0.063 0.000 0.993 59 T CA -0.455 61.616 62.100 -0.048 0.000 0.970 59 T CB 1.151 69.989 68.868 -0.050 0.000 0.950 59 T HN 0.752 nan 8.240 nan 0.000 0.441 60 T N -0.079 114.435 114.554 -0.067 0.000 2.855 60 T HA 0.408 4.752 4.350 -0.010 0.000 0.281 60 T C 1.139 175.770 174.700 -0.115 0.000 1.007 60 T CA -0.926 61.110 62.100 -0.106 0.000 1.009 60 T CB 1.588 70.386 68.868 -0.115 0.000 0.983 60 T HN 0.630 nan 8.240 nan 0.000 0.455 61 E N 1.664 121.784 120.200 -0.134 0.000 2.107 61 E HA -0.045 4.299 4.350 -0.010 0.000 0.191 61 E C 0.018 176.537 176.600 -0.135 0.000 0.982 61 E CA 0.451 56.782 56.400 -0.116 0.000 0.809 61 E CB -0.313 29.323 29.700 -0.105 0.000 0.756 61 E HN 0.724 nan 8.360 nan 0.000 0.459 62 E N 2.071 122.133 120.200 -0.229 0.000 2.529 62 E HA -0.030 4.314 4.350 -0.010 0.000 0.259 62 E C -0.262 176.292 176.600 -0.078 0.000 0.966 62 E CA 0.410 56.648 56.400 -0.270 0.000 0.937 62 E CB 0.380 29.619 29.700 -0.768 0.000 0.923 62 E HN 0.120 nan 8.360 nan 0.000 0.468 63 E N 2.211 122.419 120.200 0.013 0.000 2.301 63 E HA 0.154 4.498 4.350 -0.010 0.000 0.275 63 E C -0.405 176.315 176.600 0.199 0.000 1.030 63 E CA -0.345 56.094 56.400 0.066 0.000 0.852 63 E CB 0.713 30.460 29.700 0.078 0.000 1.060 63 E HN 0.401 nan 8.360 nan 0.000 0.401 64 F N 1.816 121.840 119.950 0.123 0.000 2.456 64 F HA 0.056 4.578 4.527 -0.010 0.000 0.358 64 F C 0.897 176.738 175.800 0.069 0.000 1.095 64 F CA -0.801 57.151 58.000 -0.079 0.000 1.216 64 F CB 0.880 39.661 39.000 -0.366 0.000 1.125 64 F HN 0.171 nan 8.300 nan 0.000 0.549 65 V N 0.995 121.142 119.914 0.387 0.000 2.973 65 V HA 0.394 4.508 4.120 -0.010 0.000 0.314 65 V C -0.062 176.177 176.094 0.241 0.000 1.066 65 V CA -1.082 61.376 62.300 0.264 0.000 1.021 65 V CB 1.558 33.514 31.823 0.222 0.000 1.076 65 V HN 0.782 nan 8.190 nan 0.000 0.462 66 E N 0.638 120.928 120.200 0.149 0.000 2.452 66 E HA 0.459 4.803 4.350 -0.010 0.000 0.261 66 E C 0.259 176.903 176.600 0.073 0.000 0.987 66 E CA 1.085 57.545 56.400 0.101 0.000 0.926 66 E CB 0.253 29.991 29.700 0.063 0.000 0.934 66 E HN 1.326 nan 8.360 nan 0.000 0.452 67 G N 2.871 111.692 108.800 0.036 0.000 2.352 67 G HA2 0.093 4.047 3.960 -0.010 0.000 0.283 67 G HA3 0.093 4.047 3.960 -0.010 0.000 0.283 67 G C -1.294 173.490 174.900 -0.194 0.000 1.308 67 G CA -0.900 44.136 45.100 -0.107 0.000 0.892 67 G HN 0.510 nan 8.290 nan 0.000 0.504 68 I N 0.652 121.011 120.570 -0.352 0.000 2.359 68 I HA 0.521 4.685 4.170 -0.010 0.000 0.294 68 I C -0.898 174.909 176.117 -0.516 0.000 0.987 68 I CA -0.622 60.479 61.300 -0.333 0.000 1.225 68 I CB 1.343 39.222 38.000 -0.200 0.000 1.366 68 I HN 0.409 nan 8.210 nan 0.000 0.466 69 Y N 5.210 125.177 120.300 -0.556 0.000 2.446 69 Y HA 0.449 4.993 4.550 -0.010 0.000 0.345 69 Y C -0.071 175.597 175.900 -0.386 0.000 0.984 69 Y CA -0.806 56.976 58.100 -0.530 0.000 1.058 69 Y CB 1.894 39.719 38.460 -1.059 0.000 1.220 69 Y HN 0.365 nan 8.280 nan 0.000 0.455 70 K N 2.622 123.033 120.400 0.019 0.000 2.292 70 K HA 0.685 4.999 4.320 -0.010 0.000 0.257 70 K C -1.910 174.765 176.600 0.125 0.000 0.940 70 K CA -0.594 55.618 56.287 -0.125 0.000 0.811 70 K CB 1.432 33.459 32.500 -0.787 0.000 1.120 70 K HN 0.550 nan 8.250 nan 0.000 0.428 71 V N 4.389 124.394 119.914 0.152 0.000 2.357 71 V HA 0.252 4.366 4.120 -0.010 0.000 0.284 71 V C -0.435 175.686 176.094 0.045 0.000 1.018 71 V CA -0.713 61.686 62.300 0.165 0.000 0.841 71 V CB 1.258 33.208 31.823 0.212 0.000 0.991 71 V HN 0.772 nan 8.190 nan 0.000 0.437 72 E N 5.300 125.542 120.200 0.071 0.000 2.146 72 E HA 0.524 4.868 4.350 -0.010 0.000 0.282 72 E C -0.969 175.634 176.600 0.005 0.000 0.989 72 E CA -0.369 56.010 56.400 -0.035 0.000 0.799 72 E CB 1.952 31.684 29.700 0.053 0.000 1.088 72 E HN 0.569 nan 8.360 nan 0.000 0.397 73 I N 2.283 122.806 120.570 -0.078 0.000 2.362 73 I HA 0.103 4.267 4.170 -0.010 0.000 0.289 73 I C 0.009 176.120 176.117 -0.009 0.000 0.994 73 I CA -0.731 60.540 61.300 -0.048 0.000 1.158 73 I CB 1.356 39.290 38.000 -0.110 0.000 1.315 73 I HN 0.354 nan 8.210 nan 0.000 0.451 74 D N 4.709 125.132 120.400 0.039 0.000 2.608 74 D HA 0.017 4.652 4.640 -0.010 0.000 0.224 74 D C 1.482 177.815 176.300 0.056 0.000 1.123 74 D CA -0.070 53.976 54.000 0.076 0.000 1.030 74 D CB 0.534 41.393 40.800 0.098 0.000 1.093 74 D HN 0.683 nan 8.370 nan 0.000 0.497 75 T N -0.512 114.076 114.554 0.056 0.000 2.951 75 T HA -0.143 4.201 4.350 -0.010 0.000 0.268 75 T C 1.733 176.555 174.700 0.203 0.000 1.073 75 T CA 0.696 62.837 62.100 0.068 0.000 1.134 75 T CB 0.005 68.933 68.868 0.101 0.000 0.884 75 T HN 0.265 nan 8.240 nan 0.000 0.479 76 K N 1.004 121.530 120.400 0.209 0.000 2.097 76 K HA -0.042 4.272 4.320 -0.010 0.000 0.205 76 K C 2.442 179.149 176.600 0.180 0.000 1.050 76 K CA 1.281 57.704 56.287 0.228 0.000 0.938 76 K CB -0.281 32.304 32.500 0.141 0.000 0.718 76 K HN 0.350 nan 8.250 nan 0.000 0.442 77 S N 0.357 116.132 115.700 0.125 0.000 2.368 77 S HA -0.175 4.289 4.470 -0.010 0.000 0.225 77 S C 1.574 176.213 174.600 0.064 0.000 1.030 77 S CA 1.261 59.513 58.200 0.086 0.000 0.999 77 S CB -0.542 62.701 63.200 0.071 0.000 0.844 77 S HN 0.441 nan 8.310 nan 0.000 0.459 78 Y N 0.878 121.130 120.300 -0.080 0.000 2.114 78 Y HA -0.257 4.287 4.550 -0.010 0.000 0.282 78 Y C 1.866 177.654 175.900 -0.188 0.000 1.165 78 Y CA 1.524 59.493 58.100 -0.217 0.000 1.148 78 Y CB -0.573 37.634 38.460 -0.421 0.000 0.972 78 Y HN 0.322 nan 8.280 nan 0.000 0.504 79 W N 0.231 121.512 121.300 -0.031 0.000 2.476 79 W HA -0.088 4.569 4.660 -0.006 0.000 0.281 79 W C 2.226 178.689 176.519 -0.093 0.000 1.230 79 W CA 0.338 57.633 57.345 -0.084 0.000 1.287 79 W CB 0.018 29.507 29.460 0.049 0.000 1.108 79 W HN -0.189 nan 8.180 nan 0.000 0.567 80 K N 0.367 120.865 120.400 0.164 0.000 2.148 80 K HA -0.035 4.279 4.320 -0.010 0.000 0.204 80 K C 1.954 178.568 176.600 0.023 0.000 1.050 80 K CA 1.269 57.606 56.287 0.083 0.000 0.942 80 K CB -1.030 31.511 32.500 0.067 0.000 0.724 80 K HN 0.112 nan 8.250 nan 0.000 0.446 81 A N 0.466 123.268 122.820 -0.031 0.000 2.248 81 A HA -0.007 4.307 4.320 -0.010 0.000 0.210 81 A C 1.692 179.228 177.584 -0.080 0.000 1.174 81 A CA 0.781 52.777 52.037 -0.068 0.000 0.750 81 A CB -0.348 18.582 19.000 -0.115 0.000 0.780 81 A HN 0.194 nan 8.150 nan 0.000 0.478 82 L N -1.824 119.370 121.223 -0.049 0.000 2.906 82 L HA 0.271 4.605 4.340 -0.010 0.000 0.255 82 L C 1.464 178.359 176.870 0.041 0.000 1.166 82 L CA 0.400 55.235 54.840 -0.009 0.000 0.977 82 L CB 0.319 42.393 42.059 0.025 0.000 1.313 82 L HN 0.487 nan 8.230 nan 0.000 0.549 83 G N 1.341 110.163 108.800 0.037 0.000 2.179 83 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.257 83 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.257 83 G C 0.147 175.076 174.900 0.047 0.000 1.010 83 G CA 0.238 45.360 45.100 0.038 0.000 0.736 83 G HN 0.331 nan 8.290 nan 0.000 0.513 84 I N 0.845 121.460 120.570 0.076 0.000 2.377 84 I HA 0.430 4.594 4.170 -0.010 0.000 0.293 84 I C 0.550 176.685 176.117 0.030 0.000 0.987 84 I CA -0.542 60.783 61.300 0.041 0.000 1.185 84 I CB 1.993 40.008 38.000 0.025 0.000 1.341 84 I HN 0.121 nan 8.210 nan 0.000 0.455 85 S N 8.734 124.421 115.700 -0.021 0.000 2.466 85 S HA 0.432 4.896 4.470 -0.010 0.000 0.313 85 S C -2.041 172.473 174.600 -0.143 0.000 1.078 85 S CA -1.373 56.805 58.200 -0.036 0.000 1.115 85 S CB 0.131 63.320 63.200 -0.017 0.000 1.006 85 S HN 0.363 nan 8.310 nan 0.000 0.487 86 P HA 0.185 nan 4.420 nan 0.000 0.276 86 P C 0.650 177.786 177.300 -0.274 0.000 1.252 86 P CA -0.660 62.260 63.100 -0.300 0.000 0.802 86 P CB 0.502 32.139 31.700 -0.104 0.000 1.035 87 F N 1.100 120.700 119.950 -0.582 0.000 2.075 87 F HA -0.124 4.398 4.527 -0.008 0.000 0.297 87 F C 0.972 176.606 175.800 -0.276 0.000 1.113 87 F CA 1.339 59.065 58.000 -0.457 0.000 1.218 87 F CB -0.759 37.927 39.000 -0.523 0.000 0.984 87 F HN 0.317 nan 8.300 nan 0.000 0.472 88 H N 0.793 119.890 119.070 0.046 0.000 2.646 88 H HA 0.126 4.676 4.556 -0.010 0.000 0.325 88 H C 1.250 176.554 175.328 -0.041 0.000 1.075 88 H CA -0.060 56.010 56.048 0.036 0.000 1.421 88 H CB 0.617 30.548 29.762 0.282 0.000 1.461 88 H HN 0.129 nan 8.280 nan 0.000 0.525 89 E N 2.211 122.372 120.200 -0.064 0.000 2.208 89 E HA -0.075 4.269 4.350 -0.010 0.000 0.193 89 E C 0.370 176.961 176.600 -0.015 0.000 0.988 89 E CA 1.016 57.347 56.400 -0.115 0.000 0.828 89 E CB 0.130 29.667 29.700 -0.272 0.000 0.763 89 E HN 0.868 nan 8.360 nan 0.000 0.478 90 H N -3.715 115.404 119.070 0.082 0.000 2.863 90 H HA 0.637 5.188 4.556 -0.010 0.000 0.274 90 H C -1.529 173.761 175.328 -0.063 0.000 1.457 90 H CA -0.950 55.109 56.048 0.019 0.000 1.151 90 H CB 0.996 30.754 29.762 -0.006 0.000 1.844 90 H HN -0.092 nan 8.280 nan 0.000 0.562 91 A N 1.042 123.868 122.820 0.009 0.000 2.319 91 A HA 0.435 4.749 4.320 -0.010 0.000 0.310 91 A C -0.760 176.632 177.584 -0.320 0.000 1.152 91 A CA -0.558 51.202 52.037 -0.461 0.000 0.783 91 A CB 1.594 20.069 19.000 -0.874 0.000 1.184 91 A HN 0.639 nan 8.150 nan 0.000 0.474 92 E N 1.967 122.059 120.200 -0.180 0.000 2.210 92 E HA 0.571 4.915 4.350 -0.010 0.000 0.266 92 E C -1.579 175.038 176.600 0.028 0.000 0.883 92 E CA -0.538 55.770 56.400 -0.153 0.000 0.761 92 E CB 1.899 31.474 29.700 -0.207 0.000 1.156 92 E HN 0.424 nan 8.360 nan 0.000 0.412 93 V N 4.538 124.488 119.914 0.059 0.000 2.378 93 V HA 0.351 4.466 4.120 -0.010 0.000 0.288 93 V C -0.247 175.999 176.094 0.254 0.000 1.016 93 V CA -0.817 61.592 62.300 0.181 0.000 0.840 93 V CB 1.309 33.239 31.823 0.179 0.000 0.994 93 V HN 0.425 nan 8.190 nan 0.000 0.431 94 V N 6.245 126.298 119.914 0.231 0.000 2.483 94 V HA 0.815 4.929 4.120 -0.010 0.000 0.295 94 V C -0.406 175.865 176.094 0.295 0.000 1.035 94 V CA -0.510 61.893 62.300 0.172 0.000 0.896 94 V CB 1.246 33.135 31.823 0.109 0.000 0.986 94 V HN 0.896 nan 8.190 nan 0.000 0.447 95 F N 0.553 120.536 119.950 0.054 0.000 2.799 95 F HA 0.653 5.174 4.527 -0.010 0.000 0.316 95 F C -0.746 175.045 175.800 -0.014 0.000 1.155 95 F CA -0.851 57.158 58.000 0.014 0.000 0.916 95 F CB 1.184 40.175 39.000 -0.015 0.000 1.294 95 F HN 0.264 nan 8.300 nan 0.000 0.447 96 T N 2.033 116.648 114.554 0.101 0.000 2.799 96 T HA 0.771 5.115 4.350 -0.010 0.000 0.286 96 T C -0.182 174.534 174.700 0.027 0.000 0.973 96 T CA -0.079 62.014 62.100 -0.012 0.000 1.035 96 T CB 1.263 70.150 68.868 0.031 0.000 0.932 96 T HN 0.929 nan 8.240 nan 0.000 0.469 97 A N 3.084 125.824 122.820 -0.132 0.000 2.325 97 A HA 0.678 4.992 4.320 -0.010 0.000 0.333 97 A C 0.567 178.154 177.584 0.004 0.000 1.155 97 A CA -0.779 51.114 52.037 -0.240 0.000 0.814 97 A CB 0.159 18.585 19.000 -0.956 0.000 1.206 97 A HN 0.795 nan 8.150 nan 0.000 0.482 98 N N 0.445 119.254 118.700 0.182 0.000 2.725 98 N HA -0.186 4.548 4.740 -0.010 0.000 0.249 98 N C 0.283 175.863 175.510 0.116 0.000 1.103 98 N CA 1.446 54.607 53.050 0.185 0.000 0.707 98 N CB -0.972 37.617 38.487 0.171 0.000 1.043 98 N HN 0.795 nan 8.380 nan 0.000 0.553 99 D N -1.671 118.793 120.400 0.105 0.000 2.182 99 D HA -0.064 4.570 4.640 -0.010 0.000 0.201 99 D C 1.012 177.351 176.300 0.064 0.000 0.986 99 D CA 1.532 55.575 54.000 0.072 0.000 0.847 99 D CB -0.334 40.505 40.800 0.065 0.000 0.942 99 D HN 0.300 nan 8.370 nan 0.000 0.467 100 S N -1.119 114.625 115.700 0.073 0.000 2.629 100 S HA 0.562 5.026 4.470 -0.010 0.000 0.236 100 S C 0.601 175.233 174.600 0.054 0.000 1.010 100 S CA 0.043 58.275 58.200 0.054 0.000 0.981 100 S CB 1.053 64.278 63.200 0.041 0.000 0.919 100 S HN 0.717 nan 8.310 nan 0.000 0.514 101 G N 2.158 111.003 108.800 0.075 0.000 2.331 101 G HA2 0.027 3.981 3.960 -0.010 0.000 0.402 101 G HA3 0.027 3.981 3.960 -0.010 0.000 0.402 101 G C -3.488 171.470 174.900 0.096 0.000 1.275 101 G CA -1.250 43.895 45.100 0.074 0.000 1.003 101 G HN -0.036 nan 8.290 nan 0.000 0.500 102 P HA 0.360 nan 4.420 nan 0.000 0.263 102 P C -0.324 177.011 177.300 0.059 0.000 1.247 102 P CA 0.223 63.381 63.100 0.096 0.000 0.876 102 P CB 0.308 32.050 31.700 0.069 0.000 0.928 103 R N 2.639 123.185 120.500 0.076 0.000 2.803 103 R HA 0.470 4.804 4.340 -0.010 0.000 0.276 103 R C 0.061 176.282 176.300 -0.132 0.000 0.978 103 R CA -1.065 54.966 56.100 -0.115 0.000 0.939 103 R CB 1.833 31.924 30.300 -0.348 0.000 1.179 103 R HN 0.364 nan 8.270 nan 0.000 0.472 104 R N 2.108 122.478 120.500 -0.217 0.000 2.221 104 R HA 0.264 4.598 4.340 -0.010 0.000 0.327 104 R C -0.969 175.164 176.300 -0.279 0.000 1.033 104 R CA -0.270 55.753 56.100 -0.127 0.000 0.887 104 R CB 0.426 30.683 30.300 -0.072 0.000 1.057 104 R HN 0.455 nan 8.270 nan 0.000 0.455 105 Y N 1.964 122.295 120.300 0.052 0.000 2.331 105 Y HA 0.265 4.809 4.550 -0.010 0.000 0.338 105 Y C 0.201 176.093 175.900 -0.013 0.000 0.992 105 Y CA -0.576 57.535 58.100 0.018 0.000 1.121 105 Y CB 2.290 40.790 38.460 0.066 0.000 1.184 105 Y HN 0.397 nan 8.280 nan 0.000 0.469 106 T N 5.614 120.209 114.554 0.068 0.000 2.821 106 T HA 0.496 4.840 4.350 -0.010 0.000 0.307 106 T C -0.220 174.480 174.700 -0.000 0.000 1.034 106 T CA -0.452 61.662 62.100 0.023 0.000 0.953 106 T CB -0.043 68.819 68.868 -0.011 0.000 0.968 106 T HN 0.397 nan 8.240 nan 0.000 0.462 107 I N 3.271 123.836 120.570 -0.008 0.000 2.304 107 I HA 0.531 4.695 4.170 -0.010 0.000 0.291 107 I C 0.476 176.592 176.117 -0.001 0.000 1.018 107 I CA -0.577 60.702 61.300 -0.036 0.000 1.260 107 I CB 0.996 38.958 38.000 -0.064 0.000 1.390 107 I HN 0.593 nan 8.210 nan 0.000 0.475 108 A N 5.751 128.577 122.820 0.010 0.000 2.292 108 A HA 0.877 5.192 4.320 -0.010 0.000 0.319 108 A C -0.343 177.264 177.584 0.039 0.000 1.206 108 A CA -0.475 51.581 52.037 0.031 0.000 0.835 108 A CB 1.009 20.032 19.000 0.040 0.000 1.164 108 A HN 0.754 nan 8.150 nan 0.000 0.505 109 A N 2.173 125.011 122.820 0.031 0.000 2.330 109 A HA 0.641 4.955 4.320 -0.010 0.000 0.313 109 A C -1.065 176.540 177.584 0.036 0.000 1.124 109 A CA -0.420 51.645 52.037 0.047 0.000 0.774 109 A CB 0.824 19.817 19.000 -0.012 0.000 1.198 109 A HN 1.332 nan 8.150 nan 0.000 0.465 110 L N 3.882 125.155 121.223 0.085 0.000 2.280 110 L HA 0.633 4.967 4.340 -0.010 0.000 0.287 110 L C -1.105 175.851 176.870 0.143 0.000 1.023 110 L CA -0.169 54.719 54.840 0.081 0.000 0.819 110 L CB 0.758 42.864 42.059 0.078 0.000 1.212 110 L HN 0.611 nan 8.230 nan 0.000 0.420 111 L N 4.314 125.628 121.223 0.151 0.000 2.307 111 L HA 0.689 5.023 4.340 -0.010 0.000 0.284 111 L C 0.024 177.187 176.870 0.488 0.000 1.023 111 L CA -0.354 54.669 54.840 0.305 0.000 0.810 111 L CB 1.649 43.847 42.059 0.231 0.000 1.231 111 L HN 0.583 nan 8.230 nan 0.000 0.423 112 S N 1.782 117.755 115.700 0.456 0.000 2.595 112 S HA 0.453 4.917 4.470 -0.010 0.000 0.281 112 S C -2.054 172.530 174.600 -0.027 0.000 1.117 112 S CA -0.907 57.454 58.200 0.269 0.000 0.873 112 S CB 2.473 65.772 63.200 0.164 0.000 1.108 112 S HN 0.363 nan 8.310 nan 0.000 0.477 113 P HA -0.035 nan 4.420 nan 0.000 0.218 113 P C 0.040 177.144 177.300 -0.327 0.000 1.148 113 P CA 1.291 63.953 63.100 -0.730 0.000 0.822 113 P CB 0.059 31.322 31.700 -0.729 0.000 0.784 114 Y N -1.828 118.456 120.300 -0.027 0.000 2.607 114 Y HA 0.444 4.991 4.550 -0.004 0.000 0.266 114 Y C 0.627 176.632 175.900 0.175 0.000 1.178 114 Y CA -0.050 58.079 58.100 0.049 0.000 1.226 114 Y CB 0.568 38.971 38.460 -0.095 0.000 1.144 114 Y HN -0.181 nan 8.280 nan 0.000 0.528 115 S N 0.053 115.971 115.700 0.363 0.000 2.533 115 S HA 0.573 5.037 4.470 -0.010 0.000 0.271 115 S C -1.799 172.896 174.600 0.158 0.000 1.143 115 S CA -0.585 57.772 58.200 0.261 0.000 0.891 115 S CB 0.808 64.087 63.200 0.132 0.000 1.105 115 S HN 0.206 nan 8.310 nan 0.000 0.468 116 Y N 1.029 121.268 120.300 -0.103 0.000 2.562 116 Y HA 0.837 5.382 4.550 -0.009 0.000 0.345 116 Y C -0.735 175.149 175.900 -0.026 0.000 1.045 116 Y CA -0.867 57.180 58.100 -0.088 0.000 1.028 116 Y CB 1.276 39.626 38.460 -0.183 0.000 1.297 116 Y HN 0.585 nan 8.280 nan 0.000 0.463 117 S N 2.046 117.818 115.700 0.120 0.000 2.548 117 S HA 0.783 5.247 4.470 -0.010 0.000 0.286 117 S C -1.212 173.491 174.600 0.172 0.000 1.098 117 S CA -0.460 57.761 58.200 0.035 0.000 0.930 117 S CB 1.973 65.185 63.200 0.021 0.000 1.070 117 S HN 1.083 nan 8.310 nan 0.000 0.480 118 T N 1.665 116.294 114.554 0.126 0.000 2.893 118 T HA 0.752 5.096 4.350 -0.010 0.000 0.293 118 T C -1.208 173.531 174.700 0.066 0.000 1.027 118 T CA -0.193 61.990 62.100 0.139 0.000 0.988 118 T CB 1.674 70.674 68.868 0.221 0.000 1.043 118 T HN 0.831 nan 8.240 nan 0.000 0.461 119 T N 2.477 117.056 114.554 0.041 0.000 2.909 119 T HA 0.810 5.154 4.350 -0.010 0.000 0.299 119 T C -1.198 173.496 174.700 -0.010 0.000 1.073 119 T CA -0.678 61.432 62.100 0.016 0.000 0.999 119 T CB 1.667 70.546 68.868 0.018 0.000 1.098 119 T HN 0.873 nan 8.240 nan 0.000 0.477 120 A N 1.675 124.480 122.820 -0.024 0.000 2.393 120 A HA 0.816 5.130 4.320 -0.010 0.000 0.306 120 A C -1.088 176.478 177.584 -0.030 0.000 1.050 120 A CA -0.640 51.368 52.037 -0.048 0.000 0.724 120 A CB 1.371 20.312 19.000 -0.098 0.000 1.248 120 A HN 0.651 nan 8.150 nan 0.000 0.424 121 V N 2.535 122.429 119.914 -0.033 0.000 2.448 121 V HA 0.558 4.672 4.120 -0.010 0.000 0.295 121 V C -0.546 175.498 176.094 -0.082 0.000 1.025 121 V CA -0.429 61.844 62.300 -0.045 0.000 0.859 121 V CB 1.551 33.351 31.823 -0.038 0.000 0.988 121 V HN 0.691 nan 8.190 nan 0.000 0.431 122 V N 4.317 124.159 119.914 -0.120 0.000 2.531 122 V HA 0.787 4.901 4.120 -0.010 0.000 0.301 122 V C 0.128 176.103 176.094 -0.198 0.000 1.034 122 V CA -0.331 61.817 62.300 -0.253 0.000 0.865 122 V CB 2.031 33.682 31.823 -0.286 0.000 0.995 122 V HN 1.029 nan 8.190 nan 0.000 0.424 123 T N 0.730 115.150 114.554 -0.224 0.000 2.831 123 T HA 0.642 4.986 4.350 -0.010 0.000 0.287 123 T C -0.144 174.479 174.700 -0.128 0.000 1.070 123 T CA -0.243 61.774 62.100 -0.138 0.000 1.010 123 T CB 1.670 70.480 68.868 -0.096 0.000 1.264 123 T HN 1.416 nan 8.240 nan 0.000 0.532 124 N N 0.000 118.652 118.700 -0.080 0.000 1.763 124 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 124 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 124 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667