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 3fcb_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 0.000 174.992 174.990 0.004 0.000 1.270 10 C CA 0.000 59.026 59.018 0.014 0.000 1.963 10 C CB 0.000 27.771 27.740 0.052 0.000 2.134 11 P HA 0.085 nan 4.420 nan 0.000 0.231 11 P C 0.025 177.258 177.300 -0.111 0.000 1.168 11 P CA 0.632 63.744 63.100 0.021 0.000 0.779 11 P CB 0.773 32.533 31.700 0.101 0.000 0.844 12 L N -0.146 120.917 121.223 -0.268 0.000 2.438 12 L HA 0.598 4.939 4.340 0.002 0.000 0.270 12 L C -1.053 175.691 176.870 -0.211 0.000 0.972 12 L CA -0.689 53.959 54.840 -0.321 0.000 0.831 12 L CB 2.146 43.813 42.059 -0.654 0.000 1.273 12 L HN -0.226 nan 8.230 nan 0.000 0.405 13 M N 5.138 124.631 119.600 -0.179 0.000 2.518 13 M HA 0.650 5.132 4.480 0.002 0.000 0.300 13 M C -1.937 174.237 176.300 -0.211 0.000 1.175 13 M CA -0.623 54.529 55.300 -0.246 0.000 0.890 13 M CB 2.281 34.712 32.600 -0.282 0.000 1.710 13 M HN 0.377 nan 8.290 nan 0.000 0.453 14 V N 4.109 123.884 119.914 -0.233 0.000 2.540 14 V HA 0.564 4.686 4.120 0.002 0.000 0.302 14 V C -0.635 175.351 176.094 -0.181 0.000 1.035 14 V CA -0.825 61.372 62.300 -0.171 0.000 0.873 14 V CB 2.120 33.863 31.823 -0.134 0.000 0.992 14 V HN 0.822 nan 8.190 nan 0.000 0.428 15 K N 3.420 123.735 120.400 -0.141 0.000 2.397 15 K HA 0.812 5.133 4.320 0.002 0.000 0.253 15 K C -1.882 174.651 176.600 -0.112 0.000 0.932 15 K CA -0.473 55.740 56.287 -0.123 0.000 0.795 15 K CB 2.249 34.690 32.500 -0.098 0.000 1.159 15 K HN 0.490 nan 8.250 nan 0.000 0.424 16 V N 5.457 125.294 119.914 -0.127 0.000 2.588 16 V HA 0.498 4.619 4.120 0.002 0.000 0.304 16 V C -0.565 175.439 176.094 -0.150 0.000 1.042 16 V CA -0.904 61.302 62.300 -0.156 0.000 0.877 16 V CB 1.517 33.200 31.823 -0.234 0.000 0.996 16 V HN 0.690 nan 8.190 nan 0.000 0.425 17 L N 2.996 124.151 121.223 -0.113 0.000 2.341 17 L HA 0.674 5.015 4.340 0.002 0.000 0.267 17 L C -0.789 176.054 176.870 -0.046 0.000 1.009 17 L CA -0.589 54.212 54.840 -0.065 0.000 0.819 17 L CB 2.269 44.321 42.059 -0.012 0.000 1.323 17 L HN 0.562 nan 8.230 nan 0.000 0.425 18 D N 1.047 121.452 120.400 0.008 0.000 2.349 18 D HA 0.388 5.029 4.640 0.002 0.000 0.232 18 D C 0.300 176.716 176.300 0.193 0.000 1.071 18 D CA -0.353 53.719 54.000 0.120 0.000 0.832 18 D CB 2.266 43.151 40.800 0.142 0.000 1.086 18 D HN 0.607 nan 8.370 nan 0.000 0.504 19 A N 3.284 126.264 122.820 0.267 0.000 2.208 19 A HA 0.068 4.389 4.320 0.002 0.000 0.209 19 A C 1.798 179.508 177.584 0.210 0.000 1.161 19 A CA 0.350 52.510 52.037 0.205 0.000 0.782 19 A CB 0.210 19.321 19.000 0.185 0.000 0.816 19 A HN 0.474 nan 8.150 nan 0.000 0.477 20 V N -0.570 119.531 119.914 0.311 0.000 2.500 20 V HA -0.059 4.062 4.120 0.002 0.000 0.243 20 V C 2.375 178.587 176.094 0.196 0.000 1.039 20 V CA 1.630 64.082 62.300 0.253 0.000 1.053 20 V CB -0.484 31.552 31.823 0.354 0.000 0.695 20 V HN 0.507 nan 8.190 nan 0.000 0.463 21 R N 0.077 120.705 120.500 0.213 0.000 2.254 21 R HA 0.271 4.612 4.340 0.002 0.000 0.195 21 R C 1.335 177.699 176.300 0.106 0.000 0.957 21 R CA 0.634 56.820 56.100 0.144 0.000 1.024 21 R CB 0.196 30.582 30.300 0.143 0.000 0.952 21 R HN 0.527 nan 8.270 nan 0.000 0.484 22 G N 1.943 110.809 108.800 0.110 0.000 2.333 22 G HA2 -0.274 3.687 3.960 0.002 0.000 0.296 22 G HA3 -0.274 3.687 3.960 0.002 0.000 0.296 22 G C -0.233 174.705 174.900 0.063 0.000 1.059 22 G CA 0.517 45.664 45.100 0.078 0.000 1.050 22 G HN 0.440 nan 8.290 nan 0.000 0.508 23 S N -1.296 114.444 115.700 0.066 0.000 2.625 23 S HA 0.885 5.356 4.470 0.002 0.000 0.271 23 S C -3.038 171.580 174.600 0.030 0.000 1.161 23 S CA -1.154 57.075 58.200 0.048 0.000 0.820 23 S CB 2.996 66.231 63.200 0.059 0.000 1.137 23 S HN 0.231 nan 8.310 nan 0.000 0.470 24 P HA 0.336 nan 4.420 nan 0.000 0.269 24 P C -0.827 176.450 177.300 -0.037 0.000 1.215 24 P CA -0.097 62.990 63.100 -0.021 0.000 0.780 24 P CB 0.179 31.869 31.700 -0.016 0.000 0.898 25 A N 3.883 126.619 122.820 -0.139 0.000 2.316 25 A HA 0.449 4.771 4.320 0.002 0.000 0.311 25 A C 0.305 177.781 177.584 -0.179 0.000 1.339 25 A CA -0.604 51.257 52.037 -0.293 0.000 0.960 25 A CB -0.807 17.739 19.000 -0.757 0.000 1.152 25 A HN 0.427 nan 8.150 nan 0.000 0.547 26 I N 1.872 122.446 120.570 0.008 0.000 2.499 26 I HA 0.248 4.419 4.170 0.002 0.000 0.296 26 I C 0.879 177.027 176.117 0.051 0.000 0.992 26 I CA -0.465 60.845 61.300 0.017 0.000 1.297 26 I CB 0.929 38.949 38.000 0.034 0.000 1.410 26 I HN 0.750 nan 8.210 nan 0.000 0.507 27 N N 2.611 121.314 118.700 0.005 0.000 2.776 27 N HA -0.146 4.595 4.740 0.002 0.000 0.250 27 N C -0.911 174.605 175.510 0.011 0.000 1.112 27 N CA 0.370 53.426 53.050 0.010 0.000 0.733 27 N CB -0.847 37.657 38.487 0.028 0.000 1.097 27 N HN 0.330 nan 8.380 nan 0.000 0.558 28 V N 0.623 120.510 119.914 -0.046 0.000 2.461 28 V HA 0.637 4.758 4.120 0.002 0.000 0.275 28 V C 1.122 177.168 176.094 -0.080 0.000 1.047 28 V CA -0.361 61.891 62.300 -0.080 0.000 0.955 28 V CB 1.183 32.867 31.823 -0.231 0.000 0.988 28 V HN 0.397 nan 8.190 nan 0.000 0.471 29 A N 5.421 128.214 122.820 -0.046 0.000 2.440 29 A HA 0.614 4.935 4.320 0.002 0.000 0.251 29 A C -0.361 177.169 177.584 -0.090 0.000 1.089 29 A CA -0.187 51.806 52.037 -0.074 0.000 0.779 29 A CB 0.403 19.412 19.000 0.016 0.000 1.022 29 A HN 0.722 nan 8.150 nan 0.000 0.492 30 V N 4.719 124.509 119.914 -0.207 0.000 2.577 30 V HA 0.369 4.491 4.120 0.002 0.000 0.303 30 V C -0.600 175.286 176.094 -0.346 0.000 1.042 30 V CA -0.584 61.613 62.300 -0.172 0.000 0.872 30 V CB 1.543 33.278 31.823 -0.146 0.000 0.998 30 V HN 0.952 nan 8.190 nan 0.000 0.423 31 H N 3.045 122.041 119.070 -0.123 0.000 2.489 31 H HA 0.631 5.188 4.556 0.002 0.000 0.343 31 H C -1.037 174.090 175.328 -0.335 0.000 1.086 31 H CA -0.487 55.394 56.048 -0.278 0.000 1.198 31 H CB 2.538 32.123 29.762 -0.295 0.000 1.490 31 H HN 0.411 nan 8.280 nan 0.000 0.504 32 V N 4.671 124.408 119.914 -0.296 0.000 2.513 32 V HA 0.368 4.489 4.120 0.002 0.000 0.299 32 V C -0.499 175.452 176.094 -0.239 0.000 1.035 32 V CA -0.595 61.653 62.300 -0.087 0.000 0.889 32 V CB 1.101 33.034 31.823 0.182 0.000 0.988 32 V HN 0.489 nan 8.190 nan 0.000 0.440 33 F N 2.500 122.587 119.950 0.228 0.000 2.577 33 F HA 0.711 5.240 4.527 0.002 0.000 0.318 33 F C 0.114 176.056 175.800 0.236 0.000 1.065 33 F CA -0.806 57.353 58.000 0.265 0.000 0.929 33 F CB 2.020 41.142 39.000 0.204 0.000 1.237 33 F HN 0.288 nan 8.300 nan 0.000 0.468 34 R N 1.811 122.522 120.500 0.352 0.000 2.534 34 R HA 0.336 4.677 4.340 0.002 0.000 0.301 34 R C -0.821 175.454 176.300 -0.041 0.000 0.961 34 R CA -0.930 55.094 56.100 -0.126 0.000 0.871 34 R CB 1.287 31.336 30.300 -0.418 0.000 1.170 34 R HN 0.457 nan 8.270 nan 0.000 0.446 35 K N 2.495 122.723 120.400 -0.287 0.000 2.436 35 K HA 0.118 4.439 4.320 0.002 0.000 0.282 35 K C -0.408 175.963 176.600 -0.383 0.000 1.044 35 K CA 0.225 56.154 56.287 -0.596 0.000 1.028 35 K CB 1.137 33.207 32.500 -0.718 0.000 0.919 35 K HN 0.701 nan 8.250 nan 0.000 0.474 36 A N 2.810 125.433 122.820 -0.328 0.000 2.242 36 A HA 0.515 4.836 4.320 0.002 0.000 0.304 36 A C 1.283 178.741 177.584 -0.210 0.000 1.100 36 A CA 0.352 52.266 52.037 -0.205 0.000 0.860 36 A CB 0.526 19.448 19.000 -0.131 0.000 1.168 36 A HN 0.743 nan 8.150 nan 0.000 0.503 37 A N 0.189 122.922 122.820 -0.145 0.000 1.908 37 A HA -0.169 4.153 4.320 0.002 0.000 0.218 37 A C 1.338 178.845 177.584 -0.128 0.000 1.181 37 A CA 2.230 54.192 52.037 -0.125 0.000 0.627 37 A CB -0.809 18.139 19.000 -0.086 0.000 0.818 37 A HN 0.894 nan 8.150 nan 0.000 0.445 38 D N -1.943 118.382 120.400 -0.124 0.000 2.352 38 D HA 0.062 4.703 4.640 0.002 0.000 0.232 38 D C -0.193 176.011 176.300 -0.160 0.000 1.055 38 D CA 0.724 54.654 54.000 -0.117 0.000 0.891 38 D CB -0.304 40.444 40.800 -0.088 0.000 0.897 38 D HN 0.362 nan 8.370 nan 0.000 0.529 39 D N -0.844 119.418 120.400 -0.230 0.000 3.006 39 D HA -0.152 4.490 4.640 0.002 0.000 0.205 39 D C -0.146 175.888 176.300 -0.444 0.000 1.075 39 D CA 1.441 55.241 54.000 -0.332 0.000 1.000 39 D CB -1.927 38.729 40.800 -0.240 0.000 1.097 39 D HN 0.583 nan 8.370 nan 0.000 0.426 40 T N -2.887 111.464 114.554 -0.338 0.000 2.882 40 T HA 0.441 4.793 4.350 0.002 0.000 0.287 40 T C 0.240 174.709 174.700 -0.386 0.000 1.014 40 T CA -0.567 61.354 62.100 -0.298 0.000 1.049 40 T CB 0.975 69.772 68.868 -0.119 0.000 1.001 40 T HN 0.164 nan 8.240 nan 0.000 0.525 41 W N 1.316 122.560 121.300 -0.093 0.000 2.332 41 W HA 0.400 5.060 4.660 0.001 0.000 0.306 41 W C 0.438 176.984 176.519 0.045 0.000 1.149 41 W CA -0.723 56.572 57.345 -0.082 0.000 1.271 41 W CB 0.556 29.840 29.460 -0.292 0.000 1.243 41 W HN 0.638 nan 8.180 nan 0.000 0.459 42 E N 4.795 125.209 120.200 0.358 0.000 2.175 42 E HA 0.244 4.595 4.350 0.002 0.000 0.278 42 E C -2.177 174.722 176.600 0.498 0.000 0.969 42 E CA -2.096 54.506 56.400 0.338 0.000 0.796 42 E CB 1.081 30.892 29.700 0.185 0.000 1.104 42 E HN -0.052 nan 8.360 nan 0.000 0.395 43 P HA -0.107 nan 4.420 nan 0.000 0.264 43 P C -0.749 176.683 177.300 0.220 0.000 1.183 43 P CA 0.545 63.790 63.100 0.241 0.000 0.763 43 P CB 0.321 32.114 31.700 0.155 0.000 0.807 44 F N 2.990 122.916 119.950 -0.040 0.000 2.531 44 F HA 0.592 5.121 4.527 0.003 0.000 0.273 44 F C -0.068 175.725 175.800 -0.012 0.000 0.960 44 F CA 0.566 58.591 58.000 0.041 0.000 1.207 44 F CB 0.358 39.455 39.000 0.162 0.000 1.012 44 F HN 0.384 nan 8.300 nan 0.000 0.738 45 A N -0.157 122.617 122.820 -0.075 0.000 2.608 45 A HA 0.683 5.005 4.320 0.002 0.000 0.292 45 A C -1.090 176.392 177.584 -0.169 0.000 1.066 45 A CA 0.112 52.039 52.037 -0.184 0.000 0.676 45 A CB 0.717 19.603 19.000 -0.190 0.000 1.277 45 A HN 0.628 nan 8.150 nan 0.000 0.413 46 S N -0.676 114.903 115.700 -0.202 0.000 2.611 46 S HA 0.975 5.446 4.470 0.002 0.000 0.268 46 S C -0.194 174.261 174.600 -0.241 0.000 1.156 46 S CA 0.055 58.080 58.200 -0.291 0.000 0.817 46 S CB 1.020 63.943 63.200 -0.463 0.000 1.122 46 S HN 2.709 nan 8.310 nan 0.000 0.466 47 G N 0.232 108.868 108.800 -0.273 0.000 2.341 47 G HA2 0.546 4.507 3.960 0.002 0.000 0.299 47 G HA3 0.546 4.507 3.960 0.002 0.000 0.299 47 G C -2.359 172.434 174.900 -0.179 0.000 1.274 47 G CA -0.837 44.151 45.100 -0.187 0.000 0.853 47 G HN 0.632 nan 8.290 nan 0.000 0.493 48 K N 1.026 121.355 120.400 -0.118 0.000 2.324 48 K HA 0.561 4.882 4.320 0.002 0.000 0.253 48 K C 0.129 176.682 176.600 -0.078 0.000 0.932 48 K CA -0.489 55.741 56.287 -0.095 0.000 0.799 48 K CB 1.839 34.300 32.500 -0.064 0.000 1.154 48 K HN 0.912 nan 8.250 nan 0.000 0.425 49 T N -0.764 113.739 114.554 -0.085 0.000 2.940 49 T HA 0.048 4.399 4.350 0.002 0.000 0.309 49 T C 0.945 175.620 174.700 -0.043 0.000 1.056 49 T CA -0.451 61.605 62.100 -0.075 0.000 1.137 49 T CB 0.461 69.266 68.868 -0.105 0.000 0.976 49 T HN 0.556 nan 8.240 nan 0.000 0.547 50 S N 1.562 117.249 115.700 -0.021 0.000 2.640 50 S HA 0.132 4.604 4.470 0.002 0.000 0.262 50 S C 1.419 176.015 174.600 -0.007 0.000 1.232 50 S CA -0.230 57.967 58.200 -0.005 0.000 0.988 50 S CB 0.368 63.579 63.200 0.019 0.000 1.034 50 S HN 0.919 nan 8.310 nan 0.000 0.569 51 E N 0.171 120.370 120.200 -0.002 0.000 2.267 51 E HA -0.153 4.199 4.350 0.002 0.000 0.197 51 E C 1.507 178.108 176.600 0.001 0.000 0.998 51 E CA 1.370 57.770 56.400 0.000 0.000 0.830 51 E CB -0.461 29.239 29.700 -0.000 0.000 0.751 51 E HN 0.678 nan 8.360 nan 0.000 0.491 52 S N -0.593 115.110 115.700 0.005 0.000 2.575 52 S HA 0.312 4.783 4.470 0.002 0.000 0.215 52 S C 1.577 176.174 174.600 -0.005 0.000 0.966 52 S CA 0.100 58.305 58.200 0.008 0.000 0.911 52 S CB 0.333 63.548 63.200 0.025 0.000 0.780 52 S HN 0.593 nan 8.310 nan 0.000 0.514 53 G N 0.469 109.256 108.800 -0.022 0.000 2.159 53 G HA2 -0.239 3.722 3.960 0.002 0.000 0.256 53 G HA3 -0.239 3.722 3.960 0.002 0.000 0.256 53 G C -0.268 174.591 174.900 -0.069 0.000 0.977 53 G CA 0.275 45.339 45.100 -0.060 0.000 0.652 53 G HN 0.619 nan 8.290 nan 0.000 0.531 54 E N -0.965 119.217 120.200 -0.031 0.000 2.212 54 E HA 0.723 5.075 4.350 0.002 0.000 0.270 54 E C -0.752 175.810 176.600 -0.063 0.000 0.956 54 E CA -1.037 55.323 56.400 -0.067 0.000 0.825 54 E CB 2.109 31.820 29.700 0.018 0.000 1.167 54 E HN 0.231 nan 8.360 nan 0.000 0.400 55 L N 2.582 123.691 121.223 -0.190 0.000 2.415 55 L HA 0.366 4.708 4.340 0.002 0.000 0.268 55 L C -1.655 175.069 176.870 -0.244 0.000 0.984 55 L CA -0.259 54.502 54.840 -0.132 0.000 0.853 55 L CB 0.609 42.590 42.059 -0.131 0.000 1.215 55 L HN 0.551 nan 8.230 nan 0.000 0.419 56 H N 2.709 121.736 119.070 -0.072 0.000 2.615 56 H HA 0.763 5.321 4.556 0.003 0.000 0.346 56 H C 0.911 176.194 175.328 -0.075 0.000 1.200 56 H CA -0.158 55.848 56.048 -0.070 0.000 1.264 56 H CB 1.672 31.400 29.762 -0.057 0.000 1.699 56 H HN 0.754 nan 8.280 nan 0.000 0.567 57 G N 0.266 109.100 108.800 0.057 0.000 2.160 57 G HA2 -0.282 3.679 3.960 0.002 0.000 0.251 57 G HA3 -0.282 3.679 3.960 0.002 0.000 0.251 57 G C 0.859 175.726 174.900 -0.055 0.000 1.008 57 G CA 0.579 45.676 45.100 -0.005 0.000 0.724 57 G HN 0.541 nan 8.290 nan 0.000 0.514 58 L N -1.071 120.104 121.223 -0.081 0.000 2.083 58 L HA 0.161 4.502 4.340 0.002 0.000 0.209 58 L C 1.747 178.539 176.870 -0.130 0.000 1.083 58 L CA 2.050 56.825 54.840 -0.108 0.000 0.752 58 L CB -0.089 41.908 42.059 -0.103 0.000 0.899 58 L HN 0.497 nan 8.230 nan 0.000 0.433 59 T N -2.324 112.167 114.554 -0.105 0.000 2.731 59 T HA 0.424 4.775 4.350 0.002 0.000 0.300 59 T C -0.872 173.814 174.700 -0.023 0.000 1.283 59 T CA -0.236 61.820 62.100 -0.073 0.000 1.005 59 T CB 1.689 70.605 68.868 0.079 0.000 1.420 59 T HN 0.156 nan 8.240 nan 0.000 0.503 60 T N -1.094 113.488 114.554 0.046 0.000 2.930 60 T HA 0.514 4.865 4.350 0.002 0.000 0.290 60 T C 0.990 175.777 174.700 0.144 0.000 1.052 60 T CA -0.572 61.567 62.100 0.065 0.000 1.017 60 T CB 1.715 70.612 68.868 0.049 0.000 1.137 60 T HN 0.720 nan 8.240 nan 0.000 0.511 61 E N 0.321 120.600 120.200 0.131 0.000 2.130 61 E HA -0.221 4.130 4.350 0.002 0.000 0.196 61 E C 1.722 178.427 176.600 0.175 0.000 0.998 61 E CA 1.551 58.056 56.400 0.174 0.000 0.806 61 E CB 0.021 29.797 29.700 0.125 0.000 0.738 61 E HN 0.769 nan 8.360 nan 0.000 0.459 62 E N -0.150 120.129 120.200 0.132 0.000 2.077 62 E HA -0.176 4.176 4.350 0.002 0.000 0.193 62 E C 1.974 178.667 176.600 0.155 0.000 0.989 62 E CA 0.866 57.336 56.400 0.117 0.000 0.800 62 E CB 0.078 29.827 29.700 0.081 0.000 0.746 62 E HN 0.256 nan 8.360 nan 0.000 0.452 63 E N -0.051 120.268 120.200 0.200 0.000 2.299 63 E HA -0.072 4.279 4.350 0.002 0.000 0.193 63 E C 0.504 177.386 176.600 0.470 0.000 0.998 63 E CA 0.199 56.769 56.400 0.283 0.000 0.851 63 E CB -0.065 29.765 29.700 0.216 0.000 0.795 63 E HN 0.094 nan 8.360 nan 0.000 0.492 64 F N 3.001 123.089 119.950 0.230 0.000 2.640 64 F HA 0.098 4.626 4.527 0.002 0.000 0.354 64 F C 0.366 176.219 175.800 0.088 0.000 1.213 64 F CA -1.263 56.826 58.000 0.148 0.000 1.314 64 F CB -0.437 38.585 39.000 0.037 0.000 1.679 64 F HN -0.336 nan 8.300 nan 0.000 0.622 65 V N -0.075 119.847 119.914 0.013 0.000 3.133 65 V HA 0.272 4.393 4.120 0.002 0.000 0.305 65 V C 0.537 176.521 176.094 -0.183 0.000 1.084 65 V CA -1.126 61.136 62.300 -0.064 0.000 1.089 65 V CB 0.526 32.360 31.823 0.018 0.000 1.073 65 V HN 0.422 nan 8.190 nan 0.000 0.477 66 E N 1.229 121.348 120.200 -0.134 0.000 2.481 66 E HA 0.456 4.808 4.350 0.002 0.000 0.263 66 E C 0.366 176.894 176.600 -0.120 0.000 0.992 66 E CA 1.035 57.361 56.400 -0.123 0.000 0.938 66 E CB 0.508 30.168 29.700 -0.066 0.000 0.933 66 E HN 1.217 nan 8.360 nan 0.000 0.453 67 G N 1.593 110.315 108.800 -0.130 0.000 2.316 67 G HA2 0.238 4.199 3.960 0.002 0.000 0.296 67 G HA3 0.238 4.199 3.960 0.002 0.000 0.296 67 G C -1.322 173.394 174.900 -0.307 0.000 1.399 67 G CA -1.068 43.865 45.100 -0.278 0.000 0.833 67 G HN 0.386 nan 8.290 nan 0.000 0.565 68 I N 0.691 121.016 120.570 -0.409 0.000 2.331 68 I HA 0.459 4.630 4.170 0.002 0.000 0.292 68 I C -0.805 175.052 176.117 -0.432 0.000 0.998 68 I CA -0.606 60.522 61.300 -0.287 0.000 1.267 68 I CB 1.169 39.085 38.000 -0.139 0.000 1.386 68 I HN 0.387 nan 8.210 nan 0.000 0.476 69 Y N 5.038 125.117 120.300 -0.367 0.000 2.485 69 Y HA 0.474 5.025 4.550 0.002 0.000 0.345 69 Y C -0.022 175.743 175.900 -0.224 0.000 0.998 69 Y CA -0.833 57.068 58.100 -0.332 0.000 1.059 69 Y CB 1.872 39.911 38.460 -0.702 0.000 1.234 69 Y HN 0.384 nan 8.280 nan 0.000 0.461 70 K N 2.219 122.628 120.400 0.015 0.000 2.376 70 K HA 0.684 5.006 4.320 0.002 0.000 0.257 70 K C -1.957 174.708 176.600 0.110 0.000 0.939 70 K CA -0.599 55.600 56.287 -0.148 0.000 0.809 70 K CB 1.391 33.366 32.500 -0.875 0.000 1.121 70 K HN 0.547 nan 8.250 nan 0.000 0.425 71 V N 4.314 124.320 119.914 0.153 0.000 2.347 71 V HA 0.267 4.389 4.120 0.002 0.000 0.280 71 V C -0.479 175.676 176.094 0.102 0.000 1.021 71 V CA -0.648 61.741 62.300 0.149 0.000 0.847 71 V CB 1.295 33.217 31.823 0.165 0.000 0.990 71 V HN 0.789 nan 8.190 nan 0.000 0.444 72 E N 5.096 125.368 120.200 0.119 0.000 2.133 72 E HA 0.522 4.874 4.350 0.002 0.000 0.274 72 E C -1.003 175.631 176.600 0.058 0.000 0.930 72 E CA -0.477 55.974 56.400 0.085 0.000 0.770 72 E CB 2.258 31.974 29.700 0.027 0.000 1.104 72 E HN 0.566 nan 8.360 nan 0.000 0.403 73 I N 2.830 123.413 120.570 0.022 0.000 2.321 73 I HA 0.111 4.282 4.170 0.002 0.000 0.291 73 I C -0.233 175.896 176.117 0.021 0.000 0.998 73 I CA -0.693 60.590 61.300 -0.028 0.000 1.227 73 I CB 1.078 39.005 38.000 -0.121 0.000 1.368 73 I HN 0.293 nan 8.210 nan 0.000 0.466 74 D N 5.164 125.586 120.400 0.036 0.000 2.600 74 D HA 0.006 4.648 4.640 0.002 0.000 0.226 74 D C 1.670 178.007 176.300 0.062 0.000 1.119 74 D CA 0.108 54.156 54.000 0.080 0.000 1.051 74 D CB 0.435 41.294 40.800 0.098 0.000 1.106 74 D HN 0.633 nan 8.370 nan 0.000 0.491 75 T N -1.928 112.669 114.554 0.071 0.000 2.867 75 T HA -0.180 4.172 4.350 0.002 0.000 0.268 75 T C 1.753 176.593 174.700 0.234 0.000 1.057 75 T CA 0.659 62.813 62.100 0.090 0.000 1.136 75 T CB 0.217 69.179 68.868 0.156 0.000 0.874 75 T HN 0.191 nan 8.240 nan 0.000 0.466 76 K N 1.067 121.611 120.400 0.240 0.000 2.026 76 K HA -0.091 4.230 4.320 0.002 0.000 0.208 76 K C 2.593 179.316 176.600 0.205 0.000 1.048 76 K CA 1.588 58.027 56.287 0.253 0.000 0.929 76 K CB -0.362 32.235 32.500 0.161 0.000 0.713 76 K HN 0.346 nan 8.250 nan 0.000 0.439 77 S N 0.053 115.837 115.700 0.140 0.000 2.382 77 S HA -0.181 4.290 4.470 0.002 0.000 0.228 77 S C 1.583 176.227 174.600 0.073 0.000 1.027 77 S CA 1.304 59.563 58.200 0.097 0.000 0.991 77 S CB -0.500 62.747 63.200 0.078 0.000 0.823 77 S HN 0.417 nan 8.310 nan 0.000 0.469 78 Y N 0.943 121.191 120.300 -0.087 0.000 2.097 78 Y HA -0.241 4.311 4.550 0.002 0.000 0.282 78 Y C 1.895 177.661 175.900 -0.223 0.000 1.152 78 Y CA 1.524 59.481 58.100 -0.238 0.000 1.136 78 Y CB -0.598 37.595 38.460 -0.444 0.000 0.975 78 Y HN 0.296 nan 8.280 nan 0.000 0.498 79 W N 0.558 121.899 121.300 0.069 0.000 2.388 79 W HA -0.108 4.554 4.660 0.002 0.000 0.294 79 W C 2.427 178.923 176.519 -0.037 0.000 1.212 79 W CA 1.119 58.463 57.345 -0.002 0.000 1.271 79 W CB -0.174 29.354 29.460 0.113 0.000 1.126 79 W HN -0.078 nan 8.180 nan 0.000 0.535 80 K N 0.246 120.764 120.400 0.197 0.000 2.057 80 K HA -0.148 4.174 4.320 0.002 0.000 0.207 80 K C 2.265 178.889 176.600 0.041 0.000 1.049 80 K CA 1.485 57.839 56.287 0.111 0.000 0.931 80 K CB -0.551 32.002 32.500 0.088 0.000 0.714 80 K HN 0.101 nan 8.250 nan 0.000 0.440 81 A N 0.983 123.788 122.820 -0.025 0.000 2.019 81 A HA -0.114 4.207 4.320 0.002 0.000 0.219 81 A C 1.885 179.419 177.584 -0.084 0.000 1.164 81 A CA 1.253 53.248 52.037 -0.071 0.000 0.644 81 A CB -0.442 18.487 19.000 -0.119 0.000 0.805 81 A HN 0.195 nan 8.150 nan 0.000 0.449 82 L N -1.544 119.621 121.223 -0.096 0.000 2.567 82 L HA 0.214 4.555 4.340 0.002 0.000 0.225 82 L C 1.572 178.474 176.870 0.052 0.000 1.119 82 L CA 0.466 55.283 54.840 -0.039 0.000 0.871 82 L CB -0.200 41.828 42.059 -0.052 0.000 1.036 82 L HN 0.554 nan 8.230 nan 0.000 0.459 83 G N 1.235 110.076 108.800 0.068 0.000 2.160 83 G HA2 -0.256 3.705 3.960 0.002 0.000 0.244 83 G HA3 -0.256 3.705 3.960 0.002 0.000 0.244 83 G C 0.085 175.041 174.900 0.094 0.000 1.022 83 G CA -0.175 44.968 45.100 0.072 0.000 0.741 83 G HN 0.276 nan 8.290 nan 0.000 0.508 84 I N 1.152 121.810 120.570 0.147 0.000 2.389 84 I HA 0.270 4.441 4.170 0.002 0.000 0.288 84 I C 0.573 176.759 176.117 0.115 0.000 0.999 84 I CA -0.669 60.701 61.300 0.116 0.000 1.129 84 I CB 1.841 39.903 38.000 0.103 0.000 1.288 84 I HN 0.042 nan 8.210 nan 0.000 0.444 85 S N 8.348 124.102 115.700 0.090 0.000 2.509 85 S HA 0.133 4.605 4.470 0.002 0.000 0.287 85 S C -2.045 172.615 174.600 0.099 0.000 1.248 85 S CA -0.572 57.695 58.200 0.113 0.000 1.089 85 S CB 0.004 63.287 63.200 0.138 0.000 0.900 85 S HN 0.431 nan 8.310 nan 0.000 0.496 86 P HA 0.357 nan 4.420 nan 0.000 0.285 86 P C 0.303 177.432 177.300 -0.286 0.000 1.280 86 P CA -0.752 62.280 63.100 -0.114 0.000 0.862 86 P CB 0.833 32.597 31.700 0.107 0.000 1.153 87 F N 0.526 120.013 119.950 -0.773 0.000 2.274 87 F HA 0.158 4.687 4.527 0.003 0.000 0.288 87 F C 0.791 176.285 175.800 -0.511 0.000 1.069 87 F CA 0.816 58.260 58.000 -0.927 0.000 1.343 87 F CB -0.575 37.553 39.000 -1.453 0.000 1.089 87 F HN 0.275 nan 8.300 nan 0.000 0.517 88 H N 0.674 119.641 119.070 -0.172 0.000 2.511 88 H HA 0.178 4.735 4.556 0.002 0.000 0.346 88 H C 1.222 176.468 175.328 -0.136 0.000 1.128 88 H CA -0.117 55.823 56.048 -0.179 0.000 1.342 88 H CB 0.757 30.574 29.762 0.093 0.000 1.470 88 H HN 0.049 nan 8.280 nan 0.000 0.546 89 E N 1.549 121.699 120.200 -0.083 0.000 2.072 89 E HA -0.090 4.261 4.350 0.002 0.000 0.191 89 E C 0.427 177.100 176.600 0.122 0.000 0.985 89 E CA 1.280 57.675 56.400 -0.008 0.000 0.801 89 E CB 0.110 29.789 29.700 -0.035 0.000 0.750 89 E HN 0.759 nan 8.360 nan 0.000 0.452 90 H N -3.215 115.895 119.070 0.067 0.000 2.917 90 H HA 0.630 5.188 4.556 0.003 0.000 0.299 90 H C -1.342 173.934 175.328 -0.088 0.000 1.418 90 H CA -0.756 55.296 56.048 0.006 0.000 1.138 90 H CB 0.750 30.508 29.762 -0.008 0.000 1.830 90 H HN -0.050 nan 8.280 nan 0.000 0.514 91 A N 1.129 123.859 122.820 -0.151 0.000 2.317 91 A HA 0.585 4.906 4.320 0.002 0.000 0.327 91 A C -0.871 176.633 177.584 -0.133 0.000 1.178 91 A CA -0.618 51.081 52.037 -0.562 0.000 0.817 91 A CB 0.827 19.175 19.000 -1.086 0.000 1.189 91 A HN 0.586 nan 8.150 nan 0.000 0.489 92 E N 0.582 120.764 120.200 -0.030 0.000 2.222 92 E HA 0.596 4.948 4.350 0.002 0.000 0.267 92 E C -1.257 175.403 176.600 0.100 0.000 0.884 92 E CA -0.626 55.827 56.400 0.088 0.000 0.764 92 E CB 2.244 32.015 29.700 0.118 0.000 1.169 92 E HN 0.262 nan 8.360 nan 0.000 0.413 93 V N 2.673 122.654 119.914 0.111 0.000 2.443 93 V HA 0.445 4.566 4.120 0.002 0.000 0.293 93 V C -0.928 175.319 176.094 0.254 0.000 1.021 93 V CA -0.824 61.584 62.300 0.179 0.000 0.848 93 V CB 1.737 33.659 31.823 0.164 0.000 0.998 93 V HN 0.495 nan 8.190 nan 0.000 0.424 94 V N 6.637 126.703 119.914 0.254 0.000 2.487 94 V HA 0.728 4.850 4.120 0.002 0.000 0.298 94 V C -0.600 175.706 176.094 0.355 0.000 1.028 94 V CA -0.535 61.903 62.300 0.229 0.000 0.860 94 V CB 1.351 33.259 31.823 0.143 0.000 0.991 94 V HN 0.820 nan 8.190 nan 0.000 0.427 95 F N 1.195 121.247 119.950 0.170 0.000 2.668 95 F HA 0.748 5.276 4.527 0.002 0.000 0.309 95 F C -0.444 175.460 175.800 0.172 0.000 1.117 95 F CA -0.871 57.225 58.000 0.160 0.000 0.951 95 F CB 1.437 40.532 39.000 0.158 0.000 1.323 95 F HN 0.229 nan 8.300 nan 0.000 0.451 96 T N 2.498 117.184 114.554 0.220 0.000 2.743 96 T HA 0.661 5.013 4.350 0.002 0.000 0.293 96 T C 0.051 174.884 174.700 0.223 0.000 0.945 96 T CA -0.160 62.003 62.100 0.105 0.000 1.030 96 T CB 0.905 69.826 68.868 0.089 0.000 0.912 96 T HN 0.904 nan 8.240 nan 0.000 0.483 97 A N 4.914 127.761 122.820 0.046 0.000 2.366 97 A HA 0.549 4.870 4.320 0.002 0.000 0.272 97 A C 0.394 177.995 177.584 0.028 0.000 1.135 97 A CA -0.828 51.187 52.037 -0.037 0.000 0.804 97 A CB 0.117 18.744 19.000 -0.622 0.000 1.064 97 A HN 0.888 nan 8.150 nan 0.000 0.499 98 N N 1.875 120.684 118.700 0.181 0.000 2.249 98 N HA 0.202 4.943 4.740 0.002 0.000 0.296 98 N C -1.155 174.441 175.510 0.143 0.000 1.051 98 N CA -0.667 52.458 53.050 0.125 0.000 0.815 98 N CB 1.855 40.416 38.487 0.124 0.000 1.487 98 N HN 0.373 nan 8.380 nan 0.000 0.475 99 D N 0.257 120.706 120.400 0.081 0.000 2.347 99 D HA -0.029 4.613 4.640 0.002 0.000 0.215 99 D C 0.158 176.501 176.300 0.071 0.000 0.976 99 D CA 0.755 54.804 54.000 0.082 0.000 0.884 99 D CB 0.018 40.849 40.800 0.051 0.000 0.915 99 D HN 0.500 nan 8.370 nan 0.000 0.526 100 S N 0.347 116.085 115.700 0.063 0.000 3.844 100 S HA 0.349 4.820 4.470 0.002 0.000 0.193 100 S C 1.403 176.025 174.600 0.036 0.000 1.255 100 S CA 0.255 58.482 58.200 0.045 0.000 1.028 100 S CB -0.328 62.896 63.200 0.040 0.000 1.436 100 S HN 0.473 nan 8.310 nan 0.000 0.442 101 G N 2.228 111.048 108.800 0.034 0.000 3.141 101 G HA2 -0.167 3.794 3.960 0.002 0.000 0.205 101 G HA3 -0.167 3.794 3.960 0.002 0.000 0.205 101 G C -2.571 172.327 174.900 -0.003 0.000 1.924 101 G CA -0.784 44.324 45.100 0.012 0.000 1.573 101 G HN 0.477 nan 8.290 nan 0.000 0.591 102 P HA 0.168 nan 4.420 nan 0.000 0.252 102 P C 0.795 178.041 177.300 -0.091 0.000 1.183 102 P CA 0.619 63.619 63.100 -0.167 0.000 0.973 102 P CB 0.420 31.945 31.700 -0.293 0.000 0.990 103 R N 3.767 124.240 120.500 -0.045 0.000 2.105 103 R HA 0.106 4.447 4.340 0.002 0.000 0.214 103 R C 0.354 176.738 176.300 0.139 0.000 1.091 103 R CA 0.130 56.283 56.100 0.089 0.000 1.007 103 R CB 0.090 30.428 30.300 0.064 0.000 0.912 103 R HN 0.219 nan 8.270 nan 0.000 0.450 104 R N 0.678 121.177 120.500 -0.001 0.000 2.387 104 R HA 0.314 4.655 4.340 0.002 0.000 0.314 104 R C -1.600 174.658 176.300 -0.070 0.000 0.958 104 R CA -0.677 55.449 56.100 0.043 0.000 0.846 104 R CB 1.318 31.622 30.300 0.007 0.000 1.147 104 R HN 0.052 nan 8.270 nan 0.000 0.447 105 Y N 0.925 121.204 120.300 -0.034 0.000 2.331 105 Y HA 0.310 4.861 4.550 0.002 0.000 0.338 105 Y C 0.213 176.024 175.900 -0.148 0.000 0.976 105 Y CA -0.637 57.408 58.100 -0.093 0.000 1.137 105 Y CB 2.198 40.603 38.460 -0.091 0.000 1.172 105 Y HN 0.449 nan 8.280 nan 0.000 0.478 106 T N 5.404 119.937 114.554 -0.035 0.000 2.772 106 T HA 0.471 4.823 4.350 0.002 0.000 0.288 106 T C -0.348 174.294 174.700 -0.097 0.000 0.994 106 T CA -0.531 61.522 62.100 -0.078 0.000 0.951 106 T CB 0.380 69.201 68.868 -0.078 0.000 0.933 106 T HN 0.255 nan 8.240 nan 0.000 0.447 107 I N 3.413 123.914 120.570 -0.116 0.000 2.321 107 I HA 0.578 4.749 4.170 0.002 0.000 0.291 107 I C 0.442 176.506 176.117 -0.088 0.000 0.998 107 I CA -0.842 60.389 61.300 -0.114 0.000 1.227 107 I CB 0.586 38.513 38.000 -0.121 0.000 1.368 107 I HN 0.650 nan 8.210 nan 0.000 0.466 108 A N 5.618 128.400 122.820 -0.064 0.000 2.350 108 A HA 0.934 5.256 4.320 0.002 0.000 0.324 108 A C -0.521 177.047 177.584 -0.027 0.000 1.118 108 A CA -0.549 51.457 52.037 -0.052 0.000 0.783 108 A CB 1.620 20.596 19.000 -0.040 0.000 1.236 108 A HN 0.802 nan 8.150 nan 0.000 0.457 109 A N 1.362 124.161 122.820 -0.036 0.000 2.381 109 A HA 0.636 4.958 4.320 0.002 0.000 0.299 109 A C -1.331 176.255 177.584 0.003 0.000 1.049 109 A CA -0.403 51.630 52.037 -0.007 0.000 0.715 109 A CB 1.082 20.039 19.000 -0.071 0.000 1.222 109 A HN 1.562 nan 8.150 nan 0.000 0.428 110 L N 3.625 124.889 121.223 0.068 0.000 2.280 110 L HA 0.665 5.006 4.340 0.002 0.000 0.287 110 L C -1.132 175.840 176.870 0.169 0.000 1.023 110 L CA -0.233 54.659 54.840 0.087 0.000 0.819 110 L CB 0.719 42.829 42.059 0.085 0.000 1.212 110 L HN 0.601 nan 8.230 nan 0.000 0.420 111 L N 4.600 125.940 121.223 0.195 0.000 2.295 111 L HA 0.659 5.001 4.340 0.002 0.000 0.285 111 L C 0.019 177.238 176.870 0.582 0.000 1.035 111 L CA -0.345 54.724 54.840 0.382 0.000 0.806 111 L CB 1.573 43.814 42.059 0.303 0.000 1.214 111 L HN 0.625 nan 8.230 nan 0.000 0.426 112 S N 2.109 118.109 115.700 0.500 0.000 2.599 112 S HA 0.448 4.920 4.470 0.002 0.000 0.294 112 S C -2.036 172.490 174.600 -0.124 0.000 1.094 112 S CA -1.044 57.289 58.200 0.222 0.000 0.931 112 S CB 2.362 65.638 63.200 0.126 0.000 1.093 112 S HN 0.361 nan 8.310 nan 0.000 0.488 113 P HA -0.059 nan 4.420 nan 0.000 0.216 113 P C 0.076 177.285 177.300 -0.151 0.000 1.150 113 P CA 1.349 63.966 63.100 -0.805 0.000 0.837 113 P CB 0.062 31.434 31.700 -0.547 0.000 0.786 114 Y N -2.001 118.240 120.300 -0.097 0.000 2.584 114 Y HA 0.456 5.007 4.550 0.002 0.000 0.254 114 Y C 0.644 176.611 175.900 0.112 0.000 1.177 114 Y CA -0.082 58.008 58.100 -0.016 0.000 1.216 114 Y CB 0.598 38.961 38.460 -0.161 0.000 1.172 114 Y HN -0.178 nan 8.280 nan 0.000 0.529 115 S N -0.070 115.820 115.700 0.317 0.000 2.547 115 S HA 0.627 5.098 4.470 0.002 0.000 0.270 115 S C -1.852 172.908 174.600 0.267 0.000 1.150 115 S CA -0.517 57.826 58.200 0.238 0.000 0.850 115 S CB 0.729 63.992 63.200 0.106 0.000 1.118 115 S HN 0.172 nan 8.310 nan 0.000 0.461 116 Y N -0.212 120.118 120.300 0.050 0.000 2.562 116 Y HA 0.855 5.407 4.550 0.004 0.000 0.345 116 Y C -0.855 175.052 175.900 0.012 0.000 1.045 116 Y CA -0.914 57.200 58.100 0.025 0.000 1.028 116 Y CB 1.289 39.734 38.460 -0.025 0.000 1.297 116 Y HN 0.421 nan 8.280 nan 0.000 0.463 117 S N 1.539 117.359 115.700 0.200 0.000 2.502 117 S HA 0.642 5.114 4.470 0.002 0.000 0.304 117 S C -0.937 173.764 174.600 0.168 0.000 1.097 117 S CA -0.715 57.550 58.200 0.108 0.000 1.045 117 S CB 1.716 64.955 63.200 0.064 0.000 1.019 117 S HN 0.819 nan 8.310 nan 0.000 0.481 118 T N 1.678 116.322 114.554 0.151 0.000 2.876 118 T HA 0.733 5.084 4.350 0.002 0.000 0.289 118 T C -0.684 174.052 174.700 0.060 0.000 1.014 118 T CA -0.244 61.929 62.100 0.121 0.000 0.986 118 T CB 1.725 70.697 68.868 0.173 0.000 1.021 118 T HN 0.552 nan 8.240 nan 0.000 0.458 119 T N 1.593 116.162 114.554 0.024 0.000 2.865 119 T HA 0.807 5.158 4.350 0.002 0.000 0.294 119 T C -1.652 173.030 174.700 -0.030 0.000 1.119 119 T CA -0.335 61.766 62.100 0.002 0.000 1.007 119 T CB 1.399 70.266 68.868 -0.002 0.000 1.225 119 T HN 0.947 nan 8.240 nan 0.000 0.515 120 A N 1.537 124.331 122.820 -0.043 0.000 2.371 120 A HA 0.782 5.103 4.320 0.002 0.000 0.311 120 A C -1.373 176.166 177.584 -0.074 0.000 1.068 120 A CA -0.521 51.469 52.037 -0.079 0.000 0.744 120 A CB 1.638 20.579 19.000 -0.099 0.000 1.239 120 A HN 0.689 nan 8.150 nan 0.000 0.435 121 V N 2.891 122.751 119.914 -0.090 0.000 2.443 121 V HA 0.538 4.660 4.120 0.002 0.000 0.293 121 V C -0.367 175.644 176.094 -0.139 0.000 1.021 121 V CA -0.503 61.743 62.300 -0.091 0.000 0.848 121 V CB 1.403 33.186 31.823 -0.067 0.000 0.998 121 V HN 1.137 nan 8.190 nan 0.000 0.424 122 V N 2.449 122.258 119.914 -0.175 0.000 2.407 122 V HA 0.951 5.072 4.120 0.002 0.000 0.291 122 V C -0.140 175.832 176.094 -0.203 0.000 1.018 122 V CA -0.193 61.928 62.300 -0.299 0.000 0.842 122 V CB 1.427 32.977 31.823 -0.455 0.000 0.996 122 V HN 0.902 nan 8.190 nan 0.000 0.426 123 T N 1.634 116.084 114.554 -0.172 0.000 2.900 123 T HA 0.545 4.897 4.350 0.002 0.000 0.295 123 T C -0.497 174.157 174.700 -0.078 0.000 1.044 123 T CA -0.615 61.425 62.100 -0.100 0.000 0.995 123 T CB 2.004 70.833 68.868 -0.066 0.000 1.072 123 T HN 0.840 nan 8.240 nan 0.000 0.473 124 N N 0.000 118.670 118.700 -0.051 0.000 1.763 124 N HA 0.000 4.741 4.740 0.002 0.000 0.220 124 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 124 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667