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 1f41_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.988 174.990 -0.004 0.000 1.270 10 C CA 0.000 59.022 59.018 0.007 0.000 1.963 10 C CB 0.000 27.740 27.740 0.000 0.000 2.134 11 P HA 0.096 nan 4.420 nan 0.000 0.236 11 P C -0.136 177.116 177.300 -0.080 0.000 1.177 11 P CA 0.603 63.723 63.100 0.032 0.000 0.773 11 P CB 0.563 32.358 31.700 0.157 0.000 0.878 12 L N -0.030 121.036 121.223 -0.263 0.000 2.439 12 L HA 0.590 4.931 4.340 0.000 0.000 0.270 12 L C -0.995 175.739 176.870 -0.226 0.000 0.972 12 L CA -0.712 53.937 54.840 -0.318 0.000 0.836 12 L CB 2.079 43.740 42.059 -0.664 0.000 1.255 12 L HN -0.227 nan 8.230 nan 0.000 0.404 13 M N 5.097 124.581 119.600 -0.194 0.000 2.518 13 M HA 0.659 5.139 4.480 0.000 0.000 0.300 13 M C -1.899 174.274 176.300 -0.213 0.000 1.175 13 M CA -0.648 54.491 55.300 -0.270 0.000 0.890 13 M CB 2.304 34.687 32.600 -0.362 0.000 1.710 13 M HN 0.382 nan 8.290 nan 0.000 0.453 14 V N 3.823 123.603 119.914 -0.224 0.000 2.540 14 V HA 0.554 4.674 4.120 0.000 0.000 0.302 14 V C -0.723 175.277 176.094 -0.157 0.000 1.035 14 V CA -0.814 61.393 62.300 -0.156 0.000 0.873 14 V CB 2.111 33.860 31.823 -0.123 0.000 0.992 14 V HN 0.836 nan 8.190 nan 0.000 0.428 15 K N 3.487 123.815 120.400 -0.120 0.000 2.426 15 K HA 0.798 5.118 4.320 0.000 0.000 0.254 15 K C -1.884 174.662 176.600 -0.090 0.000 0.936 15 K CA -0.456 55.772 56.287 -0.098 0.000 0.801 15 K CB 2.149 34.602 32.500 -0.079 0.000 1.139 15 K HN 0.489 nan 8.250 nan 0.000 0.424 16 V N 5.688 125.539 119.914 -0.105 0.000 2.531 16 V HA 0.488 4.608 4.120 0.000 0.000 0.301 16 V C -0.566 175.450 176.094 -0.131 0.000 1.034 16 V CA -0.880 61.340 62.300 -0.134 0.000 0.865 16 V CB 1.494 33.195 31.823 -0.203 0.000 0.995 16 V HN 0.698 nan 8.190 nan 0.000 0.424 17 L N 3.077 124.242 121.223 -0.097 0.000 2.333 17 L HA 0.666 5.006 4.340 0.000 0.000 0.269 17 L C -0.778 176.066 176.870 -0.042 0.000 1.010 17 L CA -0.600 54.206 54.840 -0.056 0.000 0.818 17 L CB 2.279 44.336 42.059 -0.004 0.000 1.306 17 L HN 0.566 nan 8.230 nan 0.000 0.430 18 D N 1.159 121.561 120.400 0.005 0.000 2.392 18 D HA 0.367 5.008 4.640 0.000 0.000 0.228 18 D C 0.365 176.779 176.300 0.190 0.000 1.074 18 D CA -0.366 53.701 54.000 0.111 0.000 0.838 18 D CB 2.212 43.090 40.800 0.129 0.000 1.067 18 D HN 0.601 nan 8.370 nan 0.000 0.511 19 A N 3.288 126.264 122.820 0.259 0.000 2.206 19 A HA 0.047 4.367 4.320 0.000 0.000 0.211 19 A C 1.831 179.541 177.584 0.211 0.000 1.158 19 A CA 0.420 52.579 52.037 0.204 0.000 0.761 19 A CB 0.158 19.271 19.000 0.188 0.000 0.801 19 A HN 0.479 nan 8.150 nan 0.000 0.473 20 V N -0.640 119.458 119.914 0.308 0.000 2.500 20 V HA -0.066 4.054 4.120 0.000 0.000 0.243 20 V C 2.355 178.565 176.094 0.193 0.000 1.039 20 V CA 1.730 64.181 62.300 0.251 0.000 1.053 20 V CB -0.499 31.535 31.823 0.352 0.000 0.695 20 V HN 0.509 nan 8.190 nan 0.000 0.463 21 R N -0.051 120.574 120.500 0.207 0.000 2.290 21 R HA 0.298 4.638 4.340 0.000 0.000 0.197 21 R C 1.357 177.720 176.300 0.105 0.000 0.913 21 R CA 0.630 56.814 56.100 0.141 0.000 1.040 21 R CB 0.360 30.744 30.300 0.140 0.000 0.992 21 R HN 0.526 nan 8.270 nan 0.000 0.500 22 G N 1.760 110.625 108.800 0.108 0.000 2.298 22 G HA2 -0.283 3.678 3.960 0.000 0.000 0.287 22 G HA3 -0.283 3.678 3.960 0.000 0.000 0.287 22 G C -0.195 174.742 174.900 0.062 0.000 1.075 22 G CA 0.516 45.662 45.100 0.077 0.000 0.960 22 G HN 0.431 nan 8.290 nan 0.000 0.502 23 S N -1.645 114.094 115.700 0.066 0.000 2.651 23 S HA 0.888 5.358 4.470 0.000 0.000 0.279 23 S C -3.082 171.535 174.600 0.028 0.000 1.148 23 S CA -1.541 56.688 58.200 0.047 0.000 0.837 23 S CB 2.962 66.198 63.200 0.060 0.000 1.138 23 S HN 0.100 nan 8.310 nan 0.000 0.478 24 P HA 0.339 nan 4.420 nan 0.000 0.269 24 P C -0.988 176.289 177.300 -0.038 0.000 1.209 24 P CA -0.113 62.974 63.100 -0.020 0.000 0.776 24 P CB 0.222 31.915 31.700 -0.012 0.000 0.876 25 A N 4.113 126.850 122.820 -0.138 0.000 2.316 25 A HA 0.424 4.744 4.320 0.000 0.000 0.311 25 A C 0.119 177.595 177.584 -0.179 0.000 1.339 25 A CA -0.522 51.333 52.037 -0.304 0.000 0.960 25 A CB -0.786 17.762 19.000 -0.753 0.000 1.152 25 A HN 0.448 nan 8.150 nan 0.000 0.547 26 I N 1.975 122.552 120.570 0.012 0.000 2.499 26 I HA 0.211 4.381 4.170 0.000 0.000 0.296 26 I C 0.175 176.327 176.117 0.059 0.000 0.992 26 I CA -0.573 60.742 61.300 0.025 0.000 1.297 26 I CB 0.761 38.786 38.000 0.041 0.000 1.410 26 I HN 0.704 nan 8.210 nan 0.000 0.507 27 N N 2.284 120.992 118.700 0.014 0.000 2.754 27 N HA -0.131 4.609 4.740 0.000 0.000 0.248 27 N C -0.886 174.642 175.510 0.029 0.000 1.093 27 N CA 0.353 53.415 53.050 0.020 0.000 0.699 27 N CB -1.196 37.312 38.487 0.034 0.000 1.016 27 N HN 0.271 nan 8.380 nan 0.000 0.552 28 V N 0.381 120.277 119.914 -0.030 0.000 2.432 28 V HA 0.603 4.724 4.120 0.000 0.000 0.275 28 V C 1.014 177.078 176.094 -0.050 0.000 1.043 28 V CA -0.815 61.449 62.300 -0.059 0.000 0.925 28 V CB 1.554 33.251 31.823 -0.210 0.000 0.985 28 V HN 0.390 nan 8.190 nan 0.000 0.466 29 A N 5.338 128.153 122.820 -0.009 0.000 2.401 29 A HA 0.633 4.953 4.320 0.000 0.000 0.259 29 A C -0.361 177.218 177.584 -0.008 0.000 1.103 29 A CA -0.184 51.846 52.037 -0.012 0.000 0.789 29 A CB 0.461 19.508 19.000 0.078 0.000 1.035 29 A HN 0.716 nan 8.150 nan 0.000 0.491 30 V N 4.478 124.333 119.914 -0.099 0.000 2.531 30 V HA 0.385 4.505 4.120 0.000 0.000 0.301 30 V C -0.544 175.425 176.094 -0.208 0.000 1.034 30 V CA -0.554 61.699 62.300 -0.080 0.000 0.865 30 V CB 1.584 33.346 31.823 -0.102 0.000 0.995 30 V HN 0.961 nan 8.190 nan 0.000 0.424 31 H N 2.905 121.909 119.070 -0.110 0.000 2.529 31 H HA 0.621 5.178 4.556 0.000 0.000 0.348 31 H C -1.153 173.991 175.328 -0.308 0.000 1.079 31 H CA -0.529 55.370 56.048 -0.248 0.000 1.198 31 H CB 2.581 32.203 29.762 -0.234 0.000 1.521 31 H HN 0.412 nan 8.280 nan 0.000 0.514 32 V N 4.759 124.493 119.914 -0.300 0.000 2.459 32 V HA 0.350 4.470 4.120 0.000 0.000 0.295 32 V C -0.506 175.423 176.094 -0.274 0.000 1.029 32 V CA -0.581 61.654 62.300 -0.107 0.000 0.874 32 V CB 0.983 32.886 31.823 0.134 0.000 0.985 32 V HN 0.491 nan 8.190 nan 0.000 0.438 33 F N 2.709 122.764 119.950 0.174 0.000 2.577 33 F HA 0.745 5.273 4.527 0.001 0.000 0.318 33 F C 0.131 176.061 175.800 0.218 0.000 1.065 33 F CA -0.832 57.303 58.000 0.225 0.000 0.929 33 F CB 2.044 41.131 39.000 0.145 0.000 1.237 33 F HN 0.340 nan 8.300 nan 0.000 0.468 34 R N 1.695 122.406 120.500 0.352 0.000 2.562 34 R HA 0.402 4.742 4.340 0.000 0.000 0.298 34 R C -1.008 175.308 176.300 0.026 0.000 0.961 34 R CA -0.890 55.154 56.100 -0.093 0.000 0.881 34 R CB 1.506 31.567 30.300 -0.398 0.000 1.159 34 R HN 0.693 nan 8.270 nan 0.000 0.450 35 K N 2.796 123.054 120.400 -0.237 0.000 2.349 35 K HA 0.275 4.595 4.320 0.000 0.000 0.288 35 K C -0.697 175.690 176.600 -0.355 0.000 1.058 35 K CA -0.096 55.860 56.287 -0.552 0.000 0.953 35 K CB 0.992 33.013 32.500 -0.799 0.000 0.997 35 K HN 0.675 nan 8.250 nan 0.000 0.477 36 A N 3.326 125.969 122.820 -0.295 0.000 2.257 36 A HA 0.471 4.791 4.320 0.000 0.000 0.289 36 A C 1.107 178.573 177.584 -0.197 0.000 1.095 36 A CA 0.237 52.162 52.037 -0.186 0.000 0.836 36 A CB 0.678 19.610 19.000 -0.114 0.000 1.111 36 A HN 0.927 nan 8.150 nan 0.000 0.497 37 A N 0.196 122.934 122.820 -0.137 0.000 1.986 37 A HA -0.158 4.162 4.320 0.000 0.000 0.220 37 A C 1.258 178.767 177.584 -0.125 0.000 1.171 37 A CA 2.156 54.120 52.037 -0.121 0.000 0.640 37 A CB -0.685 18.265 19.000 -0.084 0.000 0.811 37 A HN 0.875 nan 8.150 nan 0.000 0.451 38 D N -2.168 118.158 120.400 -0.123 0.000 2.325 38 D HA 0.138 4.778 4.640 0.000 0.000 0.234 38 D C -0.238 175.967 176.300 -0.158 0.000 1.122 38 D CA 0.532 54.462 54.000 -0.116 0.000 0.850 38 D CB -0.285 40.464 40.800 -0.085 0.000 0.921 38 D HN 0.291 nan 8.370 nan 0.000 0.513 39 D N -0.703 119.561 120.400 -0.226 0.000 3.028 39 D HA -0.154 4.486 4.640 0.000 0.000 0.207 39 D C -0.149 175.899 176.300 -0.420 0.000 1.100 39 D CA 1.512 55.319 54.000 -0.321 0.000 0.995 39 D CB -1.755 38.907 40.800 -0.231 0.000 1.108 39 D HN 0.588 nan 8.370 nan 0.000 0.421 40 T N -3.363 110.994 114.554 -0.328 0.000 2.902 40 T HA 0.506 4.856 4.350 0.000 0.000 0.280 40 T C 0.164 174.646 174.700 -0.364 0.000 0.992 40 T CA -0.652 61.276 62.100 -0.287 0.000 1.015 40 T CB 1.052 69.855 68.868 -0.109 0.000 1.044 40 T HN 0.184 nan 8.240 nan 0.000 0.520 41 W N 1.176 122.431 121.300 -0.074 0.000 2.308 41 W HA 0.402 5.062 4.660 0.000 0.000 0.311 41 W C 0.565 177.140 176.519 0.094 0.000 1.088 41 W CA -0.689 56.622 57.345 -0.055 0.000 1.309 41 W CB 0.627 29.926 29.460 -0.268 0.000 1.229 41 W HN 0.779 nan 8.180 nan 0.000 0.427 42 E N 5.720 126.157 120.200 0.395 0.000 2.174 42 E HA 0.294 4.644 4.350 0.000 0.000 0.282 42 E C -2.206 174.680 176.600 0.477 0.000 0.992 42 E CA -2.457 54.153 56.400 0.349 0.000 0.803 42 E CB 1.188 31.003 29.700 0.193 0.000 1.090 42 E HN 0.008 nan 8.360 nan 0.000 0.396 43 P HA -0.066 nan 4.420 nan 0.000 0.264 43 P C -0.999 176.406 177.300 0.176 0.000 1.183 43 P CA 0.483 63.679 63.100 0.159 0.000 0.763 43 P CB 0.264 32.035 31.700 0.119 0.000 0.807 44 F N 3.235 123.135 119.950 -0.084 0.000 2.581 44 F HA 0.589 5.116 4.527 0.000 0.000 0.278 44 F C 0.007 175.782 175.800 -0.042 0.000 1.000 44 F CA 0.556 58.561 58.000 0.008 0.000 1.230 44 F CB 0.450 39.528 39.000 0.130 0.000 1.008 44 F HN 0.387 nan 8.300 nan 0.000 0.695 45 A N -0.212 122.544 122.820 -0.107 0.000 2.597 45 A HA 0.671 4.991 4.320 0.000 0.000 0.292 45 A C -1.102 176.358 177.584 -0.207 0.000 1.057 45 A CA 0.094 52.007 52.037 -0.208 0.000 0.674 45 A CB 0.622 19.495 19.000 -0.213 0.000 1.278 45 A HN 0.564 nan 8.150 nan 0.000 0.416 46 S N -0.729 114.829 115.700 -0.236 0.000 2.615 46 S HA 0.985 5.455 4.470 0.000 0.000 0.269 46 S C -0.181 174.264 174.600 -0.259 0.000 1.161 46 S CA -0.022 57.980 58.200 -0.330 0.000 0.817 46 S CB 1.082 63.944 63.200 -0.563 0.000 1.131 46 S HN 2.704 nan 8.310 nan 0.000 0.467 47 G N 0.143 108.779 108.800 -0.274 0.000 2.340 47 G HA2 0.544 4.504 3.960 0.000 0.000 0.299 47 G HA3 0.544 4.504 3.960 0.000 0.000 0.299 47 G C -2.371 172.433 174.900 -0.159 0.000 1.291 47 G CA -0.876 44.116 45.100 -0.180 0.000 0.841 47 G HN 0.677 nan 8.290 nan 0.000 0.500 48 K N 0.709 121.047 120.400 -0.104 0.000 2.378 48 K HA 0.564 4.884 4.320 0.000 0.000 0.252 48 K C 0.043 176.606 176.600 -0.062 0.000 0.931 48 K CA -0.575 55.666 56.287 -0.077 0.000 0.794 48 K CB 2.040 34.510 32.500 -0.051 0.000 1.181 48 K HN 0.847 nan 8.250 nan 0.000 0.425 49 T N -0.669 113.845 114.554 -0.066 0.000 2.932 49 T HA 0.043 4.393 4.350 0.000 0.000 0.312 49 T C 0.892 175.572 174.700 -0.033 0.000 1.071 49 T CA -0.563 61.502 62.100 -0.058 0.000 1.128 49 T CB 0.716 69.532 68.868 -0.087 0.000 0.984 49 T HN 0.576 nan 8.240 nan 0.000 0.549 50 S N 1.493 117.184 115.700 -0.015 0.000 2.640 50 S HA 0.141 4.611 4.470 0.000 0.000 0.262 50 S C 1.377 175.973 174.600 -0.006 0.000 1.232 50 S CA -0.259 57.938 58.200 -0.005 0.000 0.988 50 S CB 0.333 63.539 63.200 0.011 0.000 1.034 50 S HN 0.907 nan 8.310 nan 0.000 0.569 51 E N 0.098 120.295 120.200 -0.003 0.000 2.333 51 E HA -0.120 4.230 4.350 0.000 0.000 0.198 51 E C 1.423 178.024 176.600 0.000 0.000 1.007 51 E CA 1.229 57.629 56.400 -0.001 0.000 0.845 51 E CB -0.435 29.264 29.700 -0.002 0.000 0.766 51 E HN 0.662 nan 8.360 nan 0.000 0.507 52 S N -0.455 115.246 115.700 0.002 0.000 2.577 52 S HA 0.328 4.799 4.470 0.000 0.000 0.219 52 S C 1.534 176.134 174.600 -0.001 0.000 0.962 52 S CA 0.043 58.247 58.200 0.007 0.000 0.921 52 S CB 0.354 63.565 63.200 0.018 0.000 0.789 52 S HN 0.540 nan 8.310 nan 0.000 0.497 53 G N 0.604 109.394 108.800 -0.017 0.000 2.155 53 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 53 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 53 G C -0.271 174.600 174.900 -0.049 0.000 0.983 53 G CA 0.350 45.420 45.100 -0.050 0.000 0.676 53 G HN 0.626 nan 8.290 nan 0.000 0.528 54 E N -1.130 119.066 120.200 -0.007 0.000 2.235 54 E HA 0.723 5.074 4.350 0.000 0.000 0.265 54 E C -0.842 175.762 176.600 0.007 0.000 0.940 54 E CA -1.096 55.300 56.400 -0.007 0.000 0.819 54 E CB 2.140 31.902 29.700 0.103 0.000 1.206 54 E HN 0.219 nan 8.360 nan 0.000 0.409 55 L N 2.560 123.731 121.223 -0.088 0.000 2.457 55 L HA 0.294 4.634 4.340 0.000 0.000 0.266 55 L C -1.349 175.428 176.870 -0.155 0.000 0.979 55 L CA -0.194 54.605 54.840 -0.069 0.000 0.857 55 L CB 0.704 42.705 42.059 -0.097 0.000 1.213 55 L HN 0.573 nan 8.230 nan 0.000 0.418 56 H N 2.937 121.964 119.070 -0.072 0.000 2.615 56 H HA 0.541 5.097 4.556 0.000 0.000 0.346 56 H C 0.698 175.980 175.328 -0.078 0.000 1.200 56 H CA -0.132 55.874 56.048 -0.070 0.000 1.264 56 H CB 1.898 31.626 29.762 -0.056 0.000 1.699 56 H HN 0.786 nan 8.280 nan 0.000 0.567 57 G N 0.919 109.748 108.800 0.049 0.000 2.179 57 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 57 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 57 G C 1.045 175.906 174.900 -0.065 0.000 1.010 57 G CA 0.614 45.707 45.100 -0.011 0.000 0.736 57 G HN 0.534 nan 8.290 nan 0.000 0.513 58 L N -1.146 120.019 121.223 -0.096 0.000 2.083 58 L HA 0.149 4.489 4.340 0.000 0.000 0.209 58 L C 1.803 178.582 176.870 -0.151 0.000 1.083 58 L CA 2.053 56.818 54.840 -0.126 0.000 0.752 58 L CB -0.102 41.881 42.059 -0.128 0.000 0.899 58 L HN 0.499 nan 8.230 nan 0.000 0.433 59 T N -2.491 111.984 114.554 -0.132 0.000 2.671 59 T HA 0.430 4.780 4.350 0.000 0.000 0.300 59 T C -0.854 173.818 174.700 -0.047 0.000 1.238 59 T CA -0.144 61.893 62.100 -0.104 0.000 1.020 59 T CB 1.639 70.514 68.868 0.011 0.000 1.503 59 T HN 0.164 nan 8.240 nan 0.000 0.497 60 T N -0.948 113.622 114.554 0.027 0.000 2.930 60 T HA 0.551 4.902 4.350 0.000 0.000 0.290 60 T C 0.884 175.667 174.700 0.138 0.000 1.052 60 T CA -0.679 61.455 62.100 0.056 0.000 1.017 60 T CB 1.662 70.555 68.868 0.043 0.000 1.137 60 T HN 0.627 nan 8.240 nan 0.000 0.511 61 E N 0.218 120.493 120.200 0.125 0.000 2.085 61 E HA -0.180 4.170 4.350 0.000 0.000 0.194 61 E C 1.883 178.586 176.600 0.171 0.000 0.994 61 E CA 1.265 57.765 56.400 0.167 0.000 0.801 61 E CB 0.030 29.802 29.700 0.120 0.000 0.743 61 E HN 0.610 nan 8.360 nan 0.000 0.453 62 E N 0.856 121.133 120.200 0.128 0.000 2.058 62 E HA -0.196 4.154 4.350 0.000 0.000 0.194 62 E C 1.846 178.540 176.600 0.156 0.000 0.997 62 E CA 1.215 57.685 56.400 0.116 0.000 0.801 62 E CB -0.171 29.578 29.700 0.082 0.000 0.746 62 E HN 0.419 nan 8.360 nan 0.000 0.450 63 E N -0.588 119.733 120.200 0.201 0.000 2.299 63 E HA -0.040 4.311 4.350 0.000 0.000 0.193 63 E C 0.289 177.171 176.600 0.471 0.000 0.998 63 E CA -0.202 56.370 56.400 0.287 0.000 0.851 63 E CB 0.008 29.843 29.700 0.225 0.000 0.795 63 E HN 0.020 nan 8.360 nan 0.000 0.492 64 F N 2.971 123.063 119.950 0.236 0.000 2.626 64 F HA 0.097 4.624 4.527 0.000 0.000 0.353 64 F C 0.242 176.106 175.800 0.106 0.000 1.230 64 F CA -1.236 56.861 58.000 0.161 0.000 1.298 64 F CB -0.327 38.701 39.000 0.046 0.000 1.670 64 F HN -0.303 nan 8.300 nan 0.000 0.633 65 V N 0.489 120.428 119.914 0.041 0.000 3.214 65 V HA 0.344 4.464 4.120 0.000 0.000 0.306 65 V C 0.464 176.472 176.094 -0.142 0.000 1.078 65 V CA -1.123 61.155 62.300 -0.036 0.000 1.077 65 V CB 0.631 32.471 31.823 0.028 0.000 1.121 65 V HN 0.439 nan 8.190 nan 0.000 0.468 66 E N 1.030 121.168 120.200 -0.104 0.000 2.442 66 E HA 0.473 4.823 4.350 0.000 0.000 0.262 66 E C 0.360 176.897 176.600 -0.106 0.000 1.004 66 E CA 0.971 57.312 56.400 -0.097 0.000 0.928 66 E CB 0.565 30.235 29.700 -0.049 0.000 0.937 66 E HN 1.225 nan 8.360 nan 0.000 0.446 67 G N 1.491 110.220 108.800 -0.118 0.000 2.324 67 G HA2 0.195 4.155 3.960 0.000 0.000 0.293 67 G HA3 0.195 4.155 3.960 0.000 0.000 0.293 67 G C -1.364 173.360 174.900 -0.294 0.000 1.297 67 G CA -1.077 43.869 45.100 -0.258 0.000 0.853 67 G HN 0.388 nan 8.290 nan 0.000 0.535 68 I N 0.729 121.062 120.570 -0.396 0.000 2.336 68 I HA 0.496 4.666 4.170 0.000 0.000 0.292 68 I C -0.793 175.076 176.117 -0.415 0.000 0.991 68 I CA -0.611 60.523 61.300 -0.276 0.000 1.227 68 I CB 1.258 39.178 38.000 -0.133 0.000 1.366 68 I HN 0.408 nan 8.210 nan 0.000 0.466 69 Y N 4.715 124.793 120.300 -0.370 0.000 2.524 69 Y HA 0.515 5.065 4.550 0.000 0.000 0.344 69 Y C -0.096 175.613 175.900 -0.320 0.000 1.012 69 Y CA -0.889 56.999 58.100 -0.354 0.000 1.068 69 Y CB 1.952 39.989 38.460 -0.704 0.000 1.249 69 Y HN 0.383 nan 8.280 nan 0.000 0.468 70 K N 1.482 121.838 120.400 -0.074 0.000 2.426 70 K HA 0.714 5.034 4.320 0.000 0.000 0.254 70 K C -2.110 174.517 176.600 0.045 0.000 0.936 70 K CA -0.613 55.530 56.287 -0.241 0.000 0.801 70 K CB 1.452 33.375 32.500 -0.961 0.000 1.139 70 K HN 0.522 nan 8.250 nan 0.000 0.424 71 V N 3.881 123.854 119.914 0.098 0.000 2.328 71 V HA 0.260 4.380 4.120 0.000 0.000 0.278 71 V C -0.476 175.647 176.094 0.048 0.000 1.021 71 V CA -0.662 61.705 62.300 0.112 0.000 0.838 71 V CB 1.136 33.045 31.823 0.143 0.000 0.999 71 V HN 0.817 nan 8.190 nan 0.000 0.447 72 E N 4.857 125.096 120.200 0.065 0.000 2.133 72 E HA 0.549 4.900 4.350 0.000 0.000 0.274 72 E C -1.064 175.537 176.600 0.001 0.000 0.930 72 E CA -0.532 55.857 56.400 -0.020 0.000 0.770 72 E CB 1.195 30.860 29.700 -0.058 0.000 1.104 72 E HN 0.646 nan 8.360 nan 0.000 0.403 73 I N 4.045 124.595 120.570 -0.034 0.000 2.330 73 I HA 0.160 4.330 4.170 0.000 0.000 0.289 73 I C -0.508 175.611 176.117 0.003 0.000 1.001 73 I CA -0.773 60.501 61.300 -0.042 0.000 1.193 73 I CB 1.330 39.261 38.000 -0.115 0.000 1.345 73 I HN 0.392 nan 8.210 nan 0.000 0.461 74 D N 5.276 125.698 120.400 0.036 0.000 2.608 74 D HA 0.019 4.659 4.640 0.000 0.000 0.224 74 D C 1.644 177.987 176.300 0.072 0.000 1.123 74 D CA 0.088 54.137 54.000 0.082 0.000 1.030 74 D CB 0.563 41.422 40.800 0.097 0.000 1.093 74 D HN 0.631 nan 8.370 nan 0.000 0.497 75 T N -1.688 112.913 114.554 0.079 0.000 2.857 75 T HA -0.177 4.174 4.350 0.000 0.000 0.266 75 T C 1.752 176.600 174.700 0.247 0.000 1.048 75 T CA 0.632 62.795 62.100 0.105 0.000 1.139 75 T CB 0.200 69.167 68.868 0.164 0.000 0.874 75 T HN 0.195 nan 8.240 nan 0.000 0.455 76 K N 1.039 121.584 120.400 0.241 0.000 2.063 76 K HA -0.080 4.240 4.320 0.000 0.000 0.208 76 K C 2.535 179.256 176.600 0.202 0.000 1.048 76 K CA 1.545 57.981 56.287 0.249 0.000 0.928 76 K CB -0.342 32.244 32.500 0.144 0.000 0.713 76 K HN 0.337 nan 8.250 nan 0.000 0.442 77 S N -0.104 115.681 115.700 0.141 0.000 2.402 77 S HA -0.147 4.323 4.470 0.000 0.000 0.229 77 S C 1.498 176.146 174.600 0.080 0.000 1.021 77 S CA 1.015 59.275 58.200 0.100 0.000 0.974 77 S CB -0.382 62.867 63.200 0.082 0.000 0.800 77 S HN 0.425 nan 8.310 nan 0.000 0.484 78 Y N 0.853 121.105 120.300 -0.079 0.000 2.133 78 Y HA -0.164 4.386 4.550 0.000 0.000 0.287 78 Y C 1.815 177.593 175.900 -0.203 0.000 1.134 78 Y CA 1.312 59.279 58.100 -0.223 0.000 1.133 78 Y CB -0.565 37.642 38.460 -0.421 0.000 0.987 78 Y HN 0.271 nan 8.280 nan 0.000 0.502 79 W N 0.859 122.204 121.300 0.075 0.000 2.363 79 W HA -0.138 4.522 4.660 0.000 0.000 0.296 79 W C 2.402 178.894 176.519 -0.046 0.000 1.212 79 W CA 1.319 58.662 57.345 -0.003 0.000 1.260 79 W CB -0.202 29.327 29.460 0.116 0.000 1.131 79 W HN -0.084 nan 8.180 nan 0.000 0.530 80 K N 0.108 120.621 120.400 0.189 0.000 2.097 80 K HA -0.132 4.189 4.320 0.000 0.000 0.206 80 K C 2.226 178.845 176.600 0.031 0.000 1.049 80 K CA 1.386 57.736 56.287 0.106 0.000 0.933 80 K CB -0.508 32.045 32.500 0.088 0.000 0.717 80 K HN 0.115 nan 8.250 nan 0.000 0.442 81 A N 0.911 123.708 122.820 -0.038 0.000 2.015 81 A HA -0.080 4.240 4.320 0.000 0.000 0.219 81 A C 1.829 179.353 177.584 -0.100 0.000 1.163 81 A CA 1.119 53.107 52.037 -0.082 0.000 0.646 81 A CB -0.342 18.580 19.000 -0.129 0.000 0.806 81 A HN 0.183 nan 8.150 nan 0.000 0.448 82 L N -1.371 119.783 121.223 -0.115 0.000 2.592 82 L HA 0.221 4.561 4.340 0.000 0.000 0.227 82 L C 1.539 178.434 176.870 0.041 0.000 1.127 82 L CA 0.441 55.246 54.840 -0.059 0.000 0.884 82 L CB -0.134 41.878 42.059 -0.078 0.000 1.065 82 L HN 0.536 nan 8.230 nan 0.000 0.457 83 G N 1.412 110.246 108.800 0.055 0.000 2.176 83 G HA2 -0.283 3.678 3.960 0.000 0.000 0.252 83 G HA3 -0.283 3.678 3.960 0.000 0.000 0.252 83 G C 0.033 174.988 174.900 0.092 0.000 1.024 83 G CA 0.003 45.142 45.100 0.065 0.000 0.755 83 G HN 0.330 nan 8.290 nan 0.000 0.507 84 I N 0.853 121.513 120.570 0.151 0.000 2.406 84 I HA 0.402 4.572 4.170 0.000 0.000 0.290 84 I C 0.682 176.878 176.117 0.130 0.000 0.999 84 I CA -0.753 60.629 61.300 0.137 0.000 1.124 84 I CB 1.998 40.108 38.000 0.182 0.000 1.289 84 I HN 0.118 nan 8.210 nan 0.000 0.441 85 S N 8.254 124.006 115.700 0.087 0.000 2.465 85 S HA 0.334 4.805 4.470 0.000 0.000 0.280 85 S C -2.169 172.498 174.600 0.111 0.000 1.232 85 S CA -0.909 57.357 58.200 0.110 0.000 1.066 85 S CB 0.187 63.457 63.200 0.116 0.000 0.929 85 S HN 0.395 nan 8.310 nan 0.000 0.494 86 P HA 0.330 nan 4.420 nan 0.000 0.287 86 P C 0.121 177.286 177.300 -0.224 0.000 1.290 86 P CA -0.749 62.305 63.100 -0.076 0.000 0.889 86 P CB 0.930 32.694 31.700 0.107 0.000 1.190 87 F N 0.740 120.247 119.950 -0.739 0.000 2.243 87 F HA 0.139 4.666 4.527 0.000 0.000 0.287 87 F C 0.833 176.312 175.800 -0.534 0.000 1.067 87 F CA 0.882 58.305 58.000 -0.961 0.000 1.304 87 F CB -0.650 37.414 39.000 -1.559 0.000 1.087 87 F HN 0.281 nan 8.300 nan 0.000 0.513 88 H N 0.638 119.592 119.070 -0.195 0.000 2.551 88 H HA 0.164 4.720 4.556 0.000 0.000 0.358 88 H C 1.228 176.446 175.328 -0.183 0.000 1.151 88 H CA -0.030 55.895 56.048 -0.206 0.000 1.374 88 H CB 0.671 30.494 29.762 0.103 0.000 1.473 88 H HN 0.071 nan 8.280 nan 0.000 0.574 89 E N 1.364 121.464 120.200 -0.167 0.000 2.107 89 E HA -0.067 4.284 4.350 0.000 0.000 0.191 89 E C 0.365 176.941 176.600 -0.041 0.000 0.982 89 E CA 1.165 57.466 56.400 -0.165 0.000 0.809 89 E CB 0.166 29.680 29.700 -0.311 0.000 0.756 89 E HN 0.768 nan 8.360 nan 0.000 0.459 90 H N -3.256 115.845 119.070 0.052 0.000 2.917 90 H HA 0.632 5.188 4.556 0.000 0.000 0.299 90 H C -1.367 173.886 175.328 -0.124 0.000 1.418 90 H CA -0.851 55.187 56.048 -0.016 0.000 1.138 90 H CB 0.889 30.631 29.762 -0.034 0.000 1.830 90 H HN -0.053 nan 8.280 nan 0.000 0.514 91 A N 1.114 123.872 122.820 -0.103 0.000 2.303 91 A HA 0.457 4.777 4.320 0.000 0.000 0.320 91 A C -0.489 177.024 177.584 -0.117 0.000 1.192 91 A CA -0.676 51.047 52.037 -0.523 0.000 0.821 91 A CB 0.768 19.067 19.000 -1.168 0.000 1.188 91 A HN 0.599 nan 8.150 nan 0.000 0.492 92 E N 1.270 121.487 120.200 0.028 0.000 2.171 92 E HA 0.520 4.870 4.350 0.000 0.000 0.271 92 E C -1.311 175.336 176.600 0.078 0.000 0.916 92 E CA -0.718 55.717 56.400 0.058 0.000 0.774 92 E CB 2.332 32.084 29.700 0.087 0.000 1.128 92 E HN 0.347 nan 8.360 nan 0.000 0.403 93 V N 3.625 123.584 119.914 0.076 0.000 2.376 93 V HA 0.285 4.405 4.120 0.000 0.000 0.287 93 V C -0.510 175.719 176.094 0.224 0.000 1.015 93 V CA -0.785 61.611 62.300 0.161 0.000 0.834 93 V CB 1.552 33.470 31.823 0.159 0.000 1.001 93 V HN 0.409 nan 8.190 nan 0.000 0.428 94 V N 6.677 126.728 119.914 0.228 0.000 2.448 94 V HA 0.745 4.865 4.120 0.000 0.000 0.295 94 V C -0.505 175.788 176.094 0.332 0.000 1.025 94 V CA -0.521 61.897 62.300 0.196 0.000 0.859 94 V CB 1.323 33.224 31.823 0.130 0.000 0.988 94 V HN 0.828 nan 8.190 nan 0.000 0.431 95 F N 1.136 121.181 119.950 0.159 0.000 2.686 95 F HA 0.782 5.310 4.527 0.000 0.000 0.311 95 F C -0.532 175.364 175.800 0.161 0.000 1.128 95 F CA -0.870 57.220 58.000 0.149 0.000 0.946 95 F CB 1.561 40.647 39.000 0.143 0.000 1.336 95 F HN 0.223 nan 8.300 nan 0.000 0.457 96 T N 2.031 116.752 114.554 0.278 0.000 2.767 96 T HA 0.699 5.049 4.350 0.000 0.000 0.284 96 T C -0.109 174.758 174.700 0.278 0.000 0.973 96 T CA -0.266 61.918 62.100 0.141 0.000 0.996 96 T CB 1.185 70.118 68.868 0.107 0.000 0.927 96 T HN 0.909 nan 8.240 nan 0.000 0.456 97 A N 3.958 126.844 122.820 0.110 0.000 2.366 97 A HA 0.453 4.773 4.320 0.000 0.000 0.272 97 A C 0.347 177.973 177.584 0.070 0.000 1.135 97 A CA -0.594 51.443 52.037 0.000 0.000 0.804 97 A CB 0.061 18.724 19.000 -0.561 0.000 1.064 97 A HN 0.876 nan 8.150 nan 0.000 0.499 98 N N 2.105 120.933 118.700 0.214 0.000 2.284 98 N HA 0.207 4.948 4.740 0.000 0.000 0.300 98 N C -0.886 174.711 175.510 0.144 0.000 1.047 98 N CA -0.671 52.466 53.050 0.146 0.000 0.821 98 N CB 1.404 39.981 38.487 0.150 0.000 1.337 98 N HN 0.581 nan 8.380 nan 0.000 0.482 99 D N 0.670 121.118 120.400 0.080 0.000 1.966 99 D HA 0.064 4.704 4.640 0.000 0.000 0.292 99 D C -0.071 176.267 176.300 0.064 0.000 1.078 99 D CA 0.879 54.923 54.000 0.074 0.000 0.850 99 D CB -0.439 40.389 40.800 0.047 0.000 1.006 99 D HN 0.603 nan 8.370 nan 0.000 0.362 100 S N 0.091 115.818 115.700 0.044 0.000 3.477 100 S HA 0.147 4.617 4.470 0.000 0.000 0.426 100 S C 0.344 174.962 174.600 0.029 0.000 0.874 100 S CA 0.645 58.865 58.200 0.034 0.000 1.341 100 S CB -1.566 61.656 63.200 0.035 0.000 0.917 100 S HN 0.930 nan 8.310 nan 0.000 0.607 101 G N 1.852 110.668 108.800 0.026 0.000 2.722 101 G HA2 -0.047 3.913 3.960 0.000 0.000 0.686 101 G HA3 -0.047 3.913 3.960 0.000 0.000 0.686 101 G C -2.567 172.350 174.900 0.028 0.000 1.282 101 G CA -0.583 44.529 45.100 0.019 0.000 0.817 101 G HN 0.477 nan 8.290 nan 0.000 0.605 102 P HA 0.326 nan 4.420 nan 0.000 0.269 102 P C 0.060 177.375 177.300 0.023 0.000 1.215 102 P CA 0.275 63.398 63.100 0.038 0.000 0.780 102 P CB 0.690 32.407 31.700 0.030 0.000 0.898 103 R N 1.295 121.826 120.500 0.052 0.000 2.739 103 R HA 0.534 4.874 4.340 0.000 0.000 0.271 103 R C -0.261 176.065 176.300 0.044 0.000 1.010 103 R CA -0.900 55.191 56.100 -0.016 0.000 0.897 103 R CB 2.487 32.740 30.300 -0.078 0.000 1.236 103 R HN 0.465 nan 8.270 nan 0.000 0.466 104 R N 1.604 122.064 120.500 -0.067 0.000 2.532 104 R HA 0.359 4.699 4.340 0.000 0.000 0.297 104 R C -1.492 174.748 176.300 -0.098 0.000 0.984 104 R CA -0.720 55.385 56.100 0.008 0.000 0.884 104 R CB 1.693 31.990 30.300 -0.006 0.000 1.182 104 R HN 0.451 nan 8.270 nan 0.000 0.442 105 Y N 0.706 120.986 120.300 -0.034 0.000 2.328 105 Y HA 0.315 4.865 4.550 0.000 0.000 0.337 105 Y C 0.311 176.124 175.900 -0.145 0.000 0.966 105 Y CA -0.575 57.471 58.100 -0.091 0.000 1.136 105 Y CB 2.361 40.767 38.460 -0.089 0.000 1.170 105 Y HN 0.363 nan 8.280 nan 0.000 0.470 106 T N 5.425 119.963 114.554 -0.027 0.000 2.791 106 T HA 0.454 4.804 4.350 0.000 0.000 0.288 106 T C -0.410 174.238 174.700 -0.086 0.000 0.999 106 T CA -0.510 61.545 62.100 -0.074 0.000 0.952 106 T CB 0.289 69.110 68.868 -0.078 0.000 0.938 106 T HN 0.263 nan 8.240 nan 0.000 0.444 107 I N 3.646 124.156 120.570 -0.101 0.000 2.297 107 I HA 0.501 4.671 4.170 0.000 0.000 0.291 107 I C 0.549 176.622 176.117 -0.074 0.000 1.033 107 I CA -0.827 60.415 61.300 -0.097 0.000 1.253 107 I CB 0.290 38.233 38.000 -0.095 0.000 1.396 107 I HN 0.626 nan 8.210 nan 0.000 0.476 108 A N 5.759 128.547 122.820 -0.054 0.000 2.324 108 A HA 0.915 5.235 4.320 0.000 0.000 0.330 108 A C -0.266 177.308 177.584 -0.017 0.000 1.165 108 A CA -0.477 51.536 52.037 -0.041 0.000 0.813 108 A CB 1.333 20.314 19.000 -0.032 0.000 1.197 108 A HN 0.791 nan 8.150 nan 0.000 0.484 109 A N 1.374 124.180 122.820 -0.023 0.000 2.393 109 A HA 0.664 4.984 4.320 0.000 0.000 0.306 109 A C -1.365 176.228 177.584 0.015 0.000 1.050 109 A CA -0.414 51.625 52.037 0.004 0.000 0.724 109 A CB 1.222 20.192 19.000 -0.049 0.000 1.248 109 A HN 1.523 nan 8.150 nan 0.000 0.424 110 L N 3.219 124.488 121.223 0.076 0.000 2.319 110 L HA 0.660 5.000 4.340 0.000 0.000 0.281 110 L C -1.276 175.699 176.870 0.175 0.000 1.005 110 L CA -0.210 54.688 54.840 0.096 0.000 0.828 110 L CB 0.831 42.945 42.059 0.092 0.000 1.227 110 L HN 0.613 nan 8.230 nan 0.000 0.415 111 L N 4.348 125.689 121.223 0.197 0.000 2.307 111 L HA 0.687 5.027 4.340 0.000 0.000 0.284 111 L C -0.036 177.177 176.870 0.571 0.000 1.023 111 L CA -0.356 54.709 54.840 0.376 0.000 0.810 111 L CB 1.666 43.903 42.059 0.295 0.000 1.231 111 L HN 0.610 nan 8.230 nan 0.000 0.423 112 S N 2.027 118.033 115.700 0.510 0.000 2.599 112 S HA 0.449 4.919 4.470 0.000 0.000 0.287 112 S C -2.046 172.512 174.600 -0.070 0.000 1.105 112 S CA -1.007 57.349 58.200 0.259 0.000 0.899 112 S CB 2.412 65.697 63.200 0.141 0.000 1.100 112 S HN 0.354 nan 8.310 nan 0.000 0.482 113 P HA -0.073 nan 4.420 nan 0.000 0.216 113 P C 0.111 177.348 177.300 -0.105 0.000 1.153 113 P CA 1.413 64.066 63.100 -0.745 0.000 0.858 113 P CB 0.065 31.430 31.700 -0.557 0.000 0.789 114 Y N -1.913 118.333 120.300 -0.090 0.000 2.636 114 Y HA 0.478 5.028 4.550 0.000 0.000 0.260 114 Y C 0.580 176.535 175.900 0.092 0.000 1.177 114 Y CA -0.123 57.967 58.100 -0.018 0.000 1.209 114 Y CB 0.521 38.892 38.460 -0.149 0.000 1.166 114 Y HN -0.175 nan 8.280 nan 0.000 0.531 115 S N 0.021 115.898 115.700 0.294 0.000 2.537 115 S HA 0.634 5.105 4.470 0.000 0.000 0.271 115 S C -1.863 172.889 174.600 0.253 0.000 1.148 115 S CA -0.508 57.828 58.200 0.226 0.000 0.868 115 S CB 0.742 64.003 63.200 0.102 0.000 1.115 115 S HN 0.179 nan 8.310 nan 0.000 0.461 116 Y N 0.010 120.347 120.300 0.062 0.000 2.571 116 Y HA 0.843 5.393 4.550 0.000 0.000 0.341 116 Y C -0.675 175.233 175.900 0.013 0.000 1.076 116 Y CA -0.923 57.197 58.100 0.033 0.000 1.029 116 Y CB 1.177 39.626 38.460 -0.019 0.000 1.308 116 Y HN 0.519 nan 8.280 nan 0.000 0.461 117 S N 1.119 116.955 115.700 0.227 0.000 2.513 117 S HA 0.736 5.206 4.470 0.000 0.000 0.299 117 S C -1.268 173.453 174.600 0.202 0.000 1.087 117 S CA -0.313 57.966 58.200 0.131 0.000 1.012 117 S CB 1.591 64.836 63.200 0.074 0.000 1.044 117 S HN 0.997 nan 8.310 nan 0.000 0.485 118 T N 2.212 116.861 114.554 0.159 0.000 2.886 118 T HA 0.646 4.996 4.350 0.000 0.000 0.292 118 T C -1.074 173.664 174.700 0.062 0.000 1.012 118 T CA -0.297 61.875 62.100 0.120 0.000 0.982 118 T CB 1.627 70.587 68.868 0.153 0.000 1.018 118 T HN 0.617 nan 8.240 nan 0.000 0.451 119 T N 2.441 117.011 114.554 0.027 0.000 2.900 119 T HA 0.758 5.108 4.350 0.000 0.000 0.295 119 T C -1.066 173.619 174.700 -0.025 0.000 1.044 119 T CA -0.422 61.681 62.100 0.005 0.000 0.995 119 T CB 1.184 70.054 68.868 0.002 0.000 1.072 119 T HN 0.890 nan 8.240 nan 0.000 0.473 120 A N 3.246 126.043 122.820 -0.038 0.000 2.276 120 A HA 0.713 5.033 4.320 0.000 0.000 0.316 120 A C -0.652 176.891 177.584 -0.068 0.000 1.229 120 A CA -0.518 51.474 52.037 -0.074 0.000 0.851 120 A CB 0.799 19.742 19.000 -0.095 0.000 1.165 120 A HN 0.720 nan 8.150 nan 0.000 0.513 121 V N 3.983 123.849 119.914 -0.079 0.000 2.313 121 V HA 0.323 4.444 4.120 0.000 0.000 0.278 121 V C -0.386 175.632 176.094 -0.127 0.000 1.017 121 V CA -0.433 61.818 62.300 -0.082 0.000 0.823 121 V CB 1.101 32.887 31.823 -0.062 0.000 1.010 121 V HN 0.598 nan 8.190 nan 0.000 0.443 122 V N 5.058 124.875 119.914 -0.163 0.000 2.334 122 V HA 0.616 4.737 4.120 0.000 0.000 0.281 122 V C 0.459 176.435 176.094 -0.198 0.000 1.016 122 V CA -0.214 61.918 62.300 -0.280 0.000 0.832 122 V CB 1.597 33.197 31.823 -0.370 0.000 0.999 122 V HN 0.991 nan 8.190 nan 0.000 0.439 123 T N 1.141 115.589 114.554 -0.178 0.000 2.910 123 T HA 0.576 4.926 4.350 0.000 0.000 0.287 123 T C -0.363 174.281 174.700 -0.093 0.000 1.050 123 T CA -0.827 61.208 62.100 -0.108 0.000 1.011 123 T CB 2.355 71.180 68.868 -0.071 0.000 1.195 123 T HN 0.441 nan 8.240 nan 0.000 0.540 124 N N 0.000 118.666 118.700 -0.056 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.029 53.050 -0.034 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667