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 1dvu_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY 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 0.000 174.991 174.990 0.001 0.000 1.270 10 C CA 0.000 59.026 59.018 0.014 0.000 1.963 10 C CB 0.000 27.773 27.740 0.055 0.000 2.134 11 P HA 0.116 nan 4.420 nan 0.000 0.236 11 P C 0.028 177.299 177.300 -0.050 0.000 1.177 11 P CA 0.500 63.622 63.100 0.036 0.000 0.773 11 P CB 0.475 32.266 31.700 0.151 0.000 0.878 12 L N 0.123 121.223 121.223 -0.205 0.000 2.439 12 L HA 0.612 4.951 4.340 -0.003 0.000 0.270 12 L C -1.092 175.675 176.870 -0.172 0.000 0.972 12 L CA -0.747 53.953 54.840 -0.234 0.000 0.836 12 L CB 2.027 43.770 42.059 -0.527 0.000 1.255 12 L HN -0.230 nan 8.230 nan 0.000 0.404 13 M N 5.367 124.880 119.600 -0.144 0.000 2.457 13 M HA 0.645 5.123 4.480 -0.003 0.000 0.300 13 M C -1.946 174.238 176.300 -0.192 0.000 1.141 13 M CA -0.586 54.579 55.300 -0.224 0.000 0.901 13 M CB 2.264 34.702 32.600 -0.270 0.000 1.687 13 M HN 0.375 nan 8.290 nan 0.000 0.449 14 V N 4.150 123.932 119.914 -0.219 0.000 2.540 14 V HA 0.563 4.682 4.120 -0.003 0.000 0.302 14 V C -0.675 175.316 176.094 -0.172 0.000 1.035 14 V CA -0.824 61.378 62.300 -0.162 0.000 0.873 14 V CB 2.154 33.898 31.823 -0.132 0.000 0.992 14 V HN 0.847 nan 8.190 nan 0.000 0.428 15 K N 3.274 123.594 120.400 -0.134 0.000 2.397 15 K HA 0.806 5.124 4.320 -0.003 0.000 0.253 15 K C -1.799 174.736 176.600 -0.107 0.000 0.932 15 K CA -0.476 55.742 56.287 -0.115 0.000 0.795 15 K CB 2.142 34.588 32.500 -0.090 0.000 1.159 15 K HN 0.489 nan 8.250 nan 0.000 0.424 16 V N 5.596 125.436 119.914 -0.124 0.000 2.531 16 V HA 0.499 4.617 4.120 -0.003 0.000 0.301 16 V C -0.701 175.302 176.094 -0.151 0.000 1.034 16 V CA -0.887 61.319 62.300 -0.156 0.000 0.865 16 V CB 1.421 33.103 31.823 -0.235 0.000 0.995 16 V HN 0.684 nan 8.190 nan 0.000 0.424 17 L N 3.074 124.229 121.223 -0.113 0.000 2.341 17 L HA 0.651 4.990 4.340 -0.003 0.000 0.267 17 L C -0.546 176.295 176.870 -0.049 0.000 1.009 17 L CA -0.517 54.282 54.840 -0.070 0.000 0.819 17 L CB 2.143 44.194 42.059 -0.014 0.000 1.323 17 L HN 0.539 nan 8.230 nan 0.000 0.425 18 D N 1.145 121.546 120.400 0.001 0.000 2.373 18 D HA 0.358 4.996 4.640 -0.003 0.000 0.227 18 D C 0.389 176.802 176.300 0.188 0.000 1.091 18 D CA -0.278 53.792 54.000 0.117 0.000 0.840 18 D CB 2.181 43.068 40.800 0.144 0.000 1.060 18 D HN 0.616 nan 8.370 nan 0.000 0.502 19 A N 3.330 126.301 122.820 0.252 0.000 2.206 19 A HA 0.033 4.351 4.320 -0.003 0.000 0.211 19 A C 1.850 179.557 177.584 0.205 0.000 1.158 19 A CA 0.388 52.543 52.037 0.197 0.000 0.761 19 A CB 0.193 19.301 19.000 0.180 0.000 0.801 19 A HN 0.483 nan 8.150 nan 0.000 0.473 20 V N -0.628 119.467 119.914 0.301 0.000 2.500 20 V HA -0.066 4.052 4.120 -0.003 0.000 0.243 20 V C 2.282 178.491 176.094 0.192 0.000 1.039 20 V CA 1.737 64.186 62.300 0.249 0.000 1.053 20 V CB -0.483 31.550 31.823 0.350 0.000 0.695 20 V HN 0.529 nan 8.190 nan 0.000 0.463 21 R N 0.016 120.639 120.500 0.205 0.000 2.334 21 R HA 0.345 4.683 4.340 -0.003 0.000 0.212 21 R C 1.309 177.672 176.300 0.105 0.000 0.897 21 R CA 0.612 56.797 56.100 0.141 0.000 1.056 21 R CB 0.481 30.865 30.300 0.140 0.000 1.046 21 R HN 0.484 nan 8.270 nan 0.000 0.513 22 G N 1.839 110.704 108.800 0.108 0.000 2.298 22 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.287 22 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.287 22 G C -0.184 174.753 174.900 0.062 0.000 1.075 22 G CA 0.533 45.679 45.100 0.077 0.000 0.960 22 G HN 0.441 nan 8.290 nan 0.000 0.502 23 S N -1.829 113.911 115.700 0.066 0.000 2.625 23 S HA 0.866 5.335 4.470 -0.003 0.000 0.271 23 S C -3.227 171.390 174.600 0.028 0.000 1.161 23 S CA -1.469 56.759 58.200 0.047 0.000 0.820 23 S CB 2.754 65.986 63.200 0.054 0.000 1.137 23 S HN 0.088 nan 8.310 nan 0.000 0.470 24 P HA 0.409 nan 4.420 nan 0.000 0.272 24 P C -1.096 176.177 177.300 -0.045 0.000 1.223 24 P CA -0.197 62.889 63.100 -0.025 0.000 0.784 24 P CB 0.358 32.047 31.700 -0.017 0.000 0.923 25 A N 3.743 126.472 122.820 -0.152 0.000 2.316 25 A HA 0.412 4.730 4.320 -0.003 0.000 0.311 25 A C 0.071 177.541 177.584 -0.191 0.000 1.339 25 A CA -0.465 51.378 52.037 -0.323 0.000 0.960 25 A CB -0.797 17.735 19.000 -0.781 0.000 1.152 25 A HN 0.442 nan 8.150 nan 0.000 0.547 26 I N 2.011 122.577 120.570 -0.006 0.000 2.499 26 I HA 0.187 4.355 4.170 -0.003 0.000 0.296 26 I C 0.313 176.454 176.117 0.041 0.000 0.992 26 I CA -0.548 60.759 61.300 0.012 0.000 1.297 26 I CB 0.703 38.724 38.000 0.035 0.000 1.410 26 I HN 0.730 nan 8.210 nan 0.000 0.507 27 N N 2.095 120.797 118.700 0.003 0.000 2.747 27 N HA -0.136 4.602 4.740 -0.003 0.000 0.249 27 N C -0.773 174.742 175.510 0.009 0.000 1.107 27 N CA 0.343 53.398 53.050 0.008 0.000 0.707 27 N CB -1.115 37.388 38.487 0.027 0.000 1.054 27 N HN 0.269 nan 8.380 nan 0.000 0.555 28 V N 0.691 120.577 119.914 -0.047 0.000 2.461 28 V HA 0.508 4.627 4.120 -0.003 0.000 0.275 28 V C 1.062 177.119 176.094 -0.061 0.000 1.047 28 V CA -0.669 61.587 62.300 -0.075 0.000 0.955 28 V CB 1.445 33.135 31.823 -0.220 0.000 0.988 28 V HN 0.370 nan 8.190 nan 0.000 0.471 29 A N 5.535 128.344 122.820 -0.018 0.000 2.450 29 A HA 0.599 4.917 4.320 -0.003 0.000 0.255 29 A C -0.351 177.225 177.584 -0.015 0.000 1.096 29 A CA -0.145 51.884 52.037 -0.013 0.000 0.778 29 A CB 0.395 19.444 19.000 0.083 0.000 1.031 29 A HN 0.701 nan 8.150 nan 0.000 0.494 30 V N 3.994 123.843 119.914 -0.107 0.000 2.577 30 V HA 0.377 4.495 4.120 -0.003 0.000 0.303 30 V C -0.994 174.958 176.094 -0.235 0.000 1.042 30 V CA -0.503 61.741 62.300 -0.092 0.000 0.872 30 V CB 1.667 33.423 31.823 -0.112 0.000 0.998 30 V HN 0.998 nan 8.190 nan 0.000 0.423 31 H N 2.121 121.126 119.070 -0.108 0.000 2.529 31 H HA 0.734 5.288 4.556 -0.003 0.000 0.348 31 H C -0.621 174.534 175.328 -0.289 0.000 1.079 31 H CA -0.488 55.418 56.048 -0.238 0.000 1.198 31 H CB 2.055 31.684 29.762 -0.221 0.000 1.521 31 H HN 0.440 nan 8.280 nan 0.000 0.514 32 V N 4.438 124.175 119.914 -0.296 0.000 2.513 32 V HA 0.443 4.562 4.120 -0.003 0.000 0.299 32 V C -0.710 175.214 176.094 -0.283 0.000 1.035 32 V CA -0.684 61.554 62.300 -0.103 0.000 0.889 32 V CB 0.840 32.746 31.823 0.137 0.000 0.988 32 V HN 0.536 nan 8.190 nan 0.000 0.440 33 F N 2.469 122.505 119.950 0.144 0.000 2.593 33 F HA 0.746 5.271 4.527 -0.004 0.000 0.320 33 F C 0.088 175.994 175.800 0.177 0.000 1.060 33 F CA -0.852 57.260 58.000 0.186 0.000 0.940 33 F CB 2.004 41.045 39.000 0.070 0.000 1.268 33 F HN 0.325 nan 8.300 nan 0.000 0.475 34 R N 1.616 122.326 120.500 0.349 0.000 2.599 34 R HA 0.402 4.740 4.340 -0.003 0.000 0.295 34 R C -1.053 175.272 176.300 0.041 0.000 0.963 34 R CA -0.891 55.136 56.100 -0.122 0.000 0.883 34 R CB 1.586 31.622 30.300 -0.440 0.000 1.171 34 R HN 0.710 nan 8.270 nan 0.000 0.450 35 K N 2.678 122.941 120.400 -0.229 0.000 2.383 35 K HA 0.237 4.555 4.320 -0.003 0.000 0.286 35 K C -0.533 175.868 176.600 -0.332 0.000 1.051 35 K CA -0.036 55.926 56.287 -0.541 0.000 0.974 35 K CB 0.984 32.981 32.500 -0.839 0.000 0.968 35 K HN 0.666 nan 8.250 nan 0.000 0.475 36 A N 3.270 125.938 122.820 -0.254 0.000 2.272 36 A HA 0.423 4.741 4.320 -0.003 0.000 0.275 36 A C 1.147 178.627 177.584 -0.174 0.000 1.096 36 A CA 0.313 52.255 52.037 -0.158 0.000 0.822 36 A CB 0.584 19.532 19.000 -0.087 0.000 1.088 36 A HN 0.924 nan 8.150 nan 0.000 0.495 37 A N 0.242 122.990 122.820 -0.121 0.000 2.032 37 A HA -0.144 4.175 4.320 -0.003 0.000 0.221 37 A C 1.213 178.729 177.584 -0.112 0.000 1.165 37 A CA 1.917 53.889 52.037 -0.108 0.000 0.645 37 A CB -0.571 18.385 19.000 -0.073 0.000 0.807 37 A HN 0.841 nan 8.150 nan 0.000 0.453 38 D N -1.450 118.883 120.400 -0.111 0.000 2.370 38 D HA 0.044 4.682 4.640 -0.003 0.000 0.230 38 D C -0.601 175.611 176.300 -0.146 0.000 1.143 38 D CA 0.414 54.351 54.000 -0.105 0.000 0.834 38 D CB -0.432 40.323 40.800 -0.075 0.000 0.944 38 D HN 0.372 nan 8.370 nan 0.000 0.504 39 D N -0.110 120.166 120.400 -0.207 0.000 3.012 39 D HA -0.130 4.509 4.640 -0.003 0.000 0.222 39 D C -0.509 175.569 176.300 -0.369 0.000 1.167 39 D CA 0.966 54.788 54.000 -0.297 0.000 0.854 39 D CB -1.657 39.011 40.800 -0.219 0.000 1.107 39 D HN 0.303 nan 8.370 nan 0.000 0.421 40 T N -0.206 114.167 114.554 -0.300 0.000 2.902 40 T HA 0.371 4.719 4.350 -0.003 0.000 0.283 40 T C 0.194 174.742 174.700 -0.253 0.000 1.009 40 T CA -0.412 61.546 62.100 -0.237 0.000 1.051 40 T CB 0.921 69.736 68.868 -0.088 0.000 0.999 40 T HN 0.046 nan 8.240 nan 0.000 0.474 41 W N 3.461 124.723 121.300 -0.064 0.000 2.437 41 W HA 0.315 4.975 4.660 0.000 0.000 0.312 41 W C 0.750 177.322 176.519 0.088 0.000 1.242 41 W CA -0.787 56.532 57.345 -0.044 0.000 1.340 41 W CB 0.255 29.580 29.460 -0.225 0.000 1.327 41 W HN 0.644 nan 8.180 nan 0.000 0.476 42 E N 4.220 124.659 120.200 0.398 0.000 2.191 42 E HA 0.460 4.809 4.350 -0.003 0.000 0.278 42 E C -2.542 174.337 176.600 0.465 0.000 0.972 42 E CA -2.641 53.969 56.400 0.350 0.000 0.804 42 E CB 1.257 31.075 29.700 0.197 0.000 1.110 42 E HN 0.052 nan 8.360 nan 0.000 0.394 43 P HA -0.075 nan 4.420 nan 0.000 0.264 43 P C -1.171 176.225 177.300 0.160 0.000 1.183 43 P CA 0.236 63.423 63.100 0.145 0.000 0.763 43 P CB 0.206 31.965 31.700 0.098 0.000 0.807 44 F N 3.387 123.281 119.950 -0.093 0.000 2.577 44 F HA 0.588 5.112 4.527 -0.005 0.000 0.276 44 F C 0.181 175.955 175.800 -0.043 0.000 1.032 44 F CA 0.612 58.617 58.000 0.007 0.000 1.297 44 F CB 0.405 39.483 39.000 0.129 0.000 1.061 44 F HN 0.385 nan 8.300 nan 0.000 0.680 45 A N -0.370 122.387 122.820 -0.104 0.000 2.567 45 A HA 0.640 4.959 4.320 -0.003 0.000 0.291 45 A C -1.134 176.322 177.584 -0.212 0.000 1.048 45 A CA 0.055 51.970 52.037 -0.204 0.000 0.661 45 A CB 0.492 19.370 19.000 -0.203 0.000 1.288 45 A HN 0.560 nan 8.150 nan 0.000 0.424 46 S N -0.773 114.781 115.700 -0.244 0.000 2.615 46 S HA 0.985 5.453 4.470 -0.003 0.000 0.269 46 S C -0.203 174.234 174.600 -0.271 0.000 1.161 46 S CA 0.078 58.066 58.200 -0.353 0.000 0.817 46 S CB 1.128 63.985 63.200 -0.572 0.000 1.131 46 S HN 2.747 nan 8.310 nan 0.000 0.467 47 G N 0.317 108.945 108.800 -0.287 0.000 2.340 47 G HA2 0.549 4.507 3.960 -0.003 0.000 0.299 47 G HA3 0.549 4.507 3.960 -0.003 0.000 0.299 47 G C -2.380 172.423 174.900 -0.161 0.000 1.291 47 G CA -0.909 44.080 45.100 -0.185 0.000 0.841 47 G HN 0.733 nan 8.290 nan 0.000 0.500 48 K N 0.345 120.682 120.400 -0.106 0.000 2.371 48 K HA 0.612 4.930 4.320 -0.003 0.000 0.251 48 K C 0.058 176.618 176.600 -0.067 0.000 0.934 48 K CA -0.665 55.573 56.287 -0.081 0.000 0.798 48 K CB 2.139 34.606 32.500 -0.055 0.000 1.204 48 K HN 0.825 nan 8.250 nan 0.000 0.427 49 T N -0.796 113.714 114.554 -0.073 0.000 2.932 49 T HA 0.075 4.423 4.350 -0.003 0.000 0.312 49 T C 0.800 175.479 174.700 -0.036 0.000 1.071 49 T CA -0.637 61.424 62.100 -0.065 0.000 1.128 49 T CB 0.799 69.609 68.868 -0.097 0.000 0.984 49 T HN 0.580 nan 8.240 nan 0.000 0.549 50 S N 1.523 117.214 115.700 -0.014 0.000 2.646 50 S HA 0.256 4.724 4.470 -0.003 0.000 0.273 50 S C 1.110 175.707 174.600 -0.005 0.000 1.168 50 S CA -0.882 57.317 58.200 -0.002 0.000 1.013 50 S CB 0.394 63.605 63.200 0.018 0.000 1.098 50 S HN 0.723 nan 8.310 nan 0.000 0.544 51 E N 0.868 121.067 120.200 -0.001 0.000 2.333 51 E HA -0.066 4.283 4.350 -0.003 0.000 0.198 51 E C 1.876 178.477 176.600 0.002 0.000 1.007 51 E CA 1.251 57.651 56.400 0.001 0.000 0.845 51 E CB -0.504 29.196 29.700 0.000 0.000 0.766 51 E HN 0.746 nan 8.360 nan 0.000 0.507 52 S N -1.113 114.591 115.700 0.006 0.000 2.575 52 S HA 0.274 4.742 4.470 -0.003 0.000 0.215 52 S C 1.512 176.111 174.600 -0.001 0.000 0.966 52 S CA 0.424 58.630 58.200 0.010 0.000 0.911 52 S CB 0.374 63.590 63.200 0.026 0.000 0.780 52 S HN 0.248 nan 8.310 nan 0.000 0.514 53 G N 0.759 109.547 108.800 -0.019 0.000 2.148 53 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.254 53 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.254 53 G C -0.300 174.564 174.900 -0.061 0.000 0.981 53 G CA 0.318 45.385 45.100 -0.056 0.000 0.670 53 G HN 0.637 nan 8.290 nan 0.000 0.528 54 E N -0.977 119.211 120.200 -0.019 0.000 2.221 54 E HA 0.712 5.061 4.350 -0.003 0.000 0.268 54 E C -0.881 175.695 176.600 -0.041 0.000 0.933 54 E CA -1.125 55.247 56.400 -0.047 0.000 0.809 54 E CB 2.282 32.022 29.700 0.066 0.000 1.190 54 E HN 0.198 nan 8.360 nan 0.000 0.406 55 L N 2.484 123.603 121.223 -0.173 0.000 2.372 55 L HA 0.371 4.710 4.340 -0.003 0.000 0.273 55 L C -1.568 175.166 176.870 -0.226 0.000 0.989 55 L CA -0.261 54.510 54.840 -0.116 0.000 0.841 55 L CB 0.593 42.577 42.059 -0.124 0.000 1.225 55 L HN 0.550 nan 8.230 nan 0.000 0.414 56 H N 2.584 121.615 119.070 -0.067 0.000 2.693 56 H HA 0.752 5.306 4.556 -0.003 0.000 0.348 56 H C 0.870 176.156 175.328 -0.071 0.000 1.222 56 H CA -0.270 55.740 56.048 -0.064 0.000 1.270 56 H CB 1.566 31.296 29.762 -0.052 0.000 1.798 56 H HN 0.726 nan 8.280 nan 0.000 0.592 57 G N 0.172 109.013 108.800 0.069 0.000 2.198 57 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.260 57 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.260 57 G C 0.810 175.680 174.900 -0.051 0.000 1.025 57 G CA 0.683 45.783 45.100 0.000 0.000 0.769 57 G HN 0.522 nan 8.290 nan 0.000 0.507 58 L N -1.247 119.930 121.223 -0.077 0.000 2.093 58 L HA 0.180 4.518 4.340 -0.003 0.000 0.208 58 L C 1.729 178.525 176.870 -0.124 0.000 1.085 58 L CA 1.910 56.687 54.840 -0.106 0.000 0.755 58 L CB -0.008 41.989 42.059 -0.105 0.000 0.904 58 L HN 0.497 nan 8.230 nan 0.000 0.435 59 T N -2.288 112.203 114.554 -0.104 0.000 2.671 59 T HA 0.399 4.747 4.350 -0.003 0.000 0.300 59 T C -0.948 173.736 174.700 -0.027 0.000 1.238 59 T CA -0.194 61.860 62.100 -0.077 0.000 1.020 59 T CB 1.659 70.546 68.868 0.031 0.000 1.503 59 T HN 0.138 nan 8.240 nan 0.000 0.497 60 T N -1.036 113.543 114.554 0.042 0.000 2.930 60 T HA 0.484 4.832 4.350 -0.003 0.000 0.290 60 T C 1.132 175.926 174.700 0.158 0.000 1.052 60 T CA -0.217 61.925 62.100 0.070 0.000 1.017 60 T CB 1.675 70.576 68.868 0.054 0.000 1.137 60 T HN 0.792 nan 8.240 nan 0.000 0.511 61 E N 0.362 120.651 120.200 0.148 0.000 2.204 61 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 61 E C 1.531 178.247 176.600 0.193 0.000 0.990 61 E CA 1.149 57.671 56.400 0.204 0.000 0.821 61 E CB -0.110 29.678 29.700 0.147 0.000 0.750 61 E HN 0.720 nan 8.360 nan 0.000 0.477 62 E N 1.530 121.817 120.200 0.146 0.000 2.072 62 E HA -0.215 4.133 4.350 -0.003 0.000 0.190 62 E C 2.130 178.829 176.600 0.165 0.000 0.982 62 E CA 1.545 58.020 56.400 0.125 0.000 0.803 62 E CB -0.019 29.732 29.700 0.086 0.000 0.755 62 E HN 0.446 nan 8.360 nan 0.000 0.453 63 Q N -1.115 118.809 119.800 0.207 0.000 2.269 63 Q HA -0.051 4.287 4.340 -0.003 0.000 0.201 63 Q C 0.036 176.337 176.000 0.502 0.000 0.946 63 Q CA 0.183 56.155 55.803 0.281 0.000 0.877 63 Q CB -0.042 28.811 28.738 0.192 0.000 0.963 63 Q HN 0.250 nan 8.270 nan 0.000 0.472 64 F N 3.620 123.737 119.950 0.278 0.000 2.661 64 F HA 0.183 4.708 4.527 -0.002 0.000 0.356 64 F C -0.099 175.788 175.800 0.145 0.000 1.244 64 F CA -1.261 56.871 58.000 0.220 0.000 1.290 64 F CB -0.431 38.636 39.000 0.111 0.000 1.677 64 F HN -0.084 nan 8.300 nan 0.000 0.649 65 V N 0.648 120.629 119.914 0.111 0.000 3.336 65 V HA 0.351 4.469 4.120 -0.003 0.000 0.304 65 V C 0.493 176.518 176.094 -0.115 0.000 1.073 65 V CA -1.193 61.105 62.300 -0.004 0.000 1.074 65 V CB 0.522 32.380 31.823 0.057 0.000 1.161 65 V HN 0.424 nan 8.190 nan 0.000 0.460 66 E N 0.743 120.890 120.200 -0.089 0.000 2.437 66 E HA 0.476 4.825 4.350 -0.003 0.000 0.263 66 E C 0.343 176.892 176.600 -0.084 0.000 1.030 66 E CA 0.907 57.252 56.400 -0.092 0.000 0.934 66 E CB 0.553 30.219 29.700 -0.056 0.000 0.943 66 E HN 1.221 nan 8.360 nan 0.000 0.444 67 G N 1.223 109.969 108.800 -0.091 0.000 2.341 67 G HA2 0.182 4.141 3.960 -0.003 0.000 0.293 67 G HA3 0.182 4.141 3.960 -0.003 0.000 0.293 67 G C -1.397 173.358 174.900 -0.241 0.000 1.298 67 G CA -1.077 43.891 45.100 -0.219 0.000 0.868 67 G HN 0.385 nan 8.290 nan 0.000 0.540 68 I N 0.767 121.119 120.570 -0.363 0.000 2.336 68 I HA 0.491 4.660 4.170 -0.003 0.000 0.292 68 I C -0.835 175.079 176.117 -0.337 0.000 0.991 68 I CA -0.635 60.519 61.300 -0.243 0.000 1.227 68 I CB 1.312 39.224 38.000 -0.147 0.000 1.366 68 I HN 0.400 nan 8.210 nan 0.000 0.466 69 Y N 4.709 124.802 120.300 -0.344 0.000 2.509 69 Y HA 0.504 5.052 4.550 -0.002 0.000 0.341 69 Y C -0.060 175.695 175.900 -0.242 0.000 1.038 69 Y CA -0.923 57.000 58.100 -0.296 0.000 1.089 69 Y CB 1.884 39.969 38.460 -0.625 0.000 1.241 69 Y HN 0.379 nan 8.280 nan 0.000 0.468 70 K N 1.697 122.072 120.400 -0.041 0.000 2.463 70 K HA 0.688 5.006 4.320 -0.003 0.000 0.255 70 K C -2.076 174.556 176.600 0.053 0.000 0.942 70 K CA -0.558 55.600 56.287 -0.215 0.000 0.814 70 K CB 1.274 33.173 32.500 -1.002 0.000 1.122 70 K HN 0.527 nan 8.250 nan 0.000 0.425 71 V N 4.077 124.061 119.914 0.117 0.000 2.347 71 V HA 0.260 4.378 4.120 -0.003 0.000 0.280 71 V C -0.385 175.734 176.094 0.041 0.000 1.021 71 V CA -0.632 61.738 62.300 0.116 0.000 0.847 71 V CB 1.177 33.085 31.823 0.142 0.000 0.990 71 V HN 0.809 nan 8.190 nan 0.000 0.444 72 E N 5.097 125.327 120.200 0.051 0.000 2.151 72 E HA 0.571 4.920 4.350 -0.003 0.000 0.275 72 E C -1.195 175.394 176.600 -0.017 0.000 0.936 72 E CA -0.594 55.782 56.400 -0.040 0.000 0.777 72 E CB 1.315 30.980 29.700 -0.058 0.000 1.108 72 E HN 0.650 nan 8.360 nan 0.000 0.401 73 I N 3.837 124.372 120.570 -0.059 0.000 2.355 73 I HA 0.119 4.287 4.170 -0.003 0.000 0.288 73 I C -0.278 175.831 176.117 -0.013 0.000 0.999 73 I CA -0.765 60.502 61.300 -0.055 0.000 1.163 73 I CB 1.429 39.355 38.000 -0.124 0.000 1.316 73 I HN 0.508 nan 8.210 nan 0.000 0.454 74 D N 4.928 125.345 120.400 0.028 0.000 2.545 74 D HA -0.010 4.628 4.640 -0.003 0.000 0.227 74 D C 1.497 177.831 176.300 0.058 0.000 1.150 74 D CA -0.004 54.040 54.000 0.073 0.000 1.046 74 D CB 0.540 41.394 40.800 0.089 0.000 1.098 74 D HN 0.671 nan 8.370 nan 0.000 0.502 75 T N -0.070 114.522 114.554 0.062 0.000 2.904 75 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 75 T C 1.812 176.644 174.700 0.221 0.000 1.059 75 T CA 0.790 62.940 62.100 0.082 0.000 1.137 75 T CB -0.048 68.898 68.868 0.131 0.000 0.879 75 T HN 0.290 nan 8.240 nan 0.000 0.467 76 K N 1.161 121.692 120.400 0.217 0.000 2.032 76 K HA -0.113 4.205 4.320 -0.003 0.000 0.209 76 K C 2.567 179.276 176.600 0.181 0.000 1.048 76 K CA 1.668 58.087 56.287 0.221 0.000 0.927 76 K CB -0.389 32.186 32.500 0.126 0.000 0.712 76 K HN 0.340 nan 8.250 nan 0.000 0.441 77 S N -0.045 115.731 115.700 0.126 0.000 2.382 77 S HA -0.177 4.292 4.470 -0.003 0.000 0.228 77 S C 1.583 176.223 174.600 0.068 0.000 1.027 77 S CA 1.285 59.538 58.200 0.088 0.000 0.991 77 S CB -0.474 62.770 63.200 0.073 0.000 0.823 77 S HN 0.427 nan 8.310 nan 0.000 0.469 78 Y N 0.806 121.055 120.300 -0.084 0.000 2.145 78 Y HA -0.198 4.351 4.550 -0.003 0.000 0.286 78 Y C 1.861 177.633 175.900 -0.213 0.000 1.145 78 Y CA 1.368 59.333 58.100 -0.226 0.000 1.148 78 Y CB -0.561 37.642 38.460 -0.428 0.000 0.981 78 Y HN 0.288 nan 8.280 nan 0.000 0.507 79 W N 0.787 122.110 121.300 0.038 0.000 2.388 79 W HA -0.102 4.556 4.660 -0.003 0.000 0.294 79 W C 2.374 178.853 176.519 -0.068 0.000 1.212 79 W CA 1.083 58.404 57.345 -0.040 0.000 1.271 79 W CB -0.141 29.370 29.460 0.085 0.000 1.126 79 W HN -0.113 nan 8.180 nan 0.000 0.535 80 K N 0.193 120.701 120.400 0.180 0.000 2.097 80 K HA -0.138 4.181 4.320 -0.003 0.000 0.206 80 K C 2.190 178.809 176.600 0.030 0.000 1.049 80 K CA 1.394 57.740 56.287 0.099 0.000 0.933 80 K CB -0.564 31.982 32.500 0.077 0.000 0.717 80 K HN 0.123 nan 8.250 nan 0.000 0.442 81 A N 1.136 123.936 122.820 -0.034 0.000 2.070 81 A HA -0.076 4.242 4.320 -0.003 0.000 0.220 81 A C 1.851 179.384 177.584 -0.085 0.000 1.159 81 A CA 1.082 53.076 52.037 -0.072 0.000 0.656 81 A CB -0.345 18.582 19.000 -0.120 0.000 0.800 81 A HN 0.180 nan 8.150 nan 0.000 0.453 82 L N -1.485 119.683 121.223 -0.092 0.000 2.607 82 L HA 0.238 4.577 4.340 -0.003 0.000 0.228 82 L C 1.505 178.399 176.870 0.040 0.000 1.123 82 L CA 0.459 55.273 54.840 -0.044 0.000 0.890 82 L CB -0.064 41.964 42.059 -0.051 0.000 1.103 82 L HN 0.540 nan 8.230 nan 0.000 0.468 83 G N 1.254 110.084 108.800 0.049 0.000 2.137 83 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.237 83 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.237 83 G C 0.025 174.974 174.900 0.082 0.000 1.002 83 G CA -0.123 45.011 45.100 0.057 0.000 0.702 83 G HN 0.304 nan 8.290 nan 0.000 0.515 84 I N 1.602 122.249 120.570 0.130 0.000 2.433 84 I HA 0.410 4.578 4.170 -0.003 0.000 0.292 84 I C 0.676 176.861 176.117 0.114 0.000 1.001 84 I CA -0.705 60.666 61.300 0.118 0.000 1.119 84 I CB 2.053 40.132 38.000 0.132 0.000 1.289 84 I HN 0.251 nan 8.210 nan 0.000 0.438 85 S N 7.391 123.135 115.700 0.074 0.000 2.405 85 S HA 0.435 4.904 4.470 -0.003 0.000 0.291 85 S C -2.132 172.465 174.600 -0.004 0.000 1.137 85 S CA -1.083 57.151 58.200 0.058 0.000 1.061 85 S CB 0.199 63.439 63.200 0.066 0.000 1.001 85 S HN 0.399 nan 8.310 nan 0.000 0.507 86 P HA 0.297 nan 4.420 nan 0.000 0.280 86 P C 0.226 177.327 177.300 -0.332 0.000 1.272 86 P CA -0.773 62.197 63.100 -0.216 0.000 0.819 86 P CB 0.796 32.508 31.700 0.020 0.000 1.122 87 F N 0.722 120.219 119.950 -0.756 0.000 2.147 87 F HA 0.061 4.586 4.527 -0.003 0.000 0.291 87 F C 0.971 176.486 175.800 -0.476 0.000 1.093 87 F CA 0.877 58.400 58.000 -0.796 0.000 1.263 87 F CB -0.798 37.522 39.000 -1.134 0.000 1.036 87 F HN 0.291 nan 8.300 nan 0.000 0.481 88 H N 0.655 119.656 119.070 -0.115 0.000 2.629 88 H HA 0.143 4.697 4.556 -0.003 0.000 0.357 88 H C 1.247 176.486 175.328 -0.148 0.000 1.121 88 H CA 0.030 56.001 56.048 -0.129 0.000 1.406 88 H CB 0.563 30.428 29.762 0.172 0.000 1.456 88 H HN 0.088 nan 8.280 nan 0.000 0.579 89 E N 1.440 121.550 120.200 -0.149 0.000 2.107 89 E HA -0.054 4.294 4.350 -0.003 0.000 0.191 89 E C 0.346 176.899 176.600 -0.079 0.000 0.982 89 E CA 1.084 57.368 56.400 -0.193 0.000 0.809 89 E CB 0.179 29.653 29.700 -0.376 0.000 0.756 89 E HN 0.814 nan 8.360 nan 0.000 0.459 90 H N -3.483 115.623 119.070 0.059 0.000 2.904 90 H HA 0.622 5.177 4.556 -0.002 0.000 0.290 90 H C -1.413 173.858 175.328 -0.095 0.000 1.437 90 H CA -0.831 55.213 56.048 -0.007 0.000 1.147 90 H CB 0.837 30.586 29.762 -0.022 0.000 1.824 90 H HN -0.052 nan 8.280 nan 0.000 0.505 91 A N 1.044 123.849 122.820 -0.026 0.000 2.318 91 A HA 0.504 4.822 4.320 -0.003 0.000 0.324 91 A C -0.568 176.974 177.584 -0.070 0.000 1.170 91 A CA -0.658 51.160 52.037 -0.365 0.000 0.810 91 A CB 1.162 19.615 19.000 -0.912 0.000 1.198 91 A HN 0.612 nan 8.150 nan 0.000 0.484 92 E N 0.912 121.141 120.200 0.048 0.000 2.222 92 E HA 0.561 4.910 4.350 -0.003 0.000 0.267 92 E C -1.463 175.186 176.600 0.082 0.000 0.884 92 E CA -0.788 55.639 56.400 0.045 0.000 0.764 92 E CB 2.505 32.243 29.700 0.062 0.000 1.169 92 E HN 0.350 nan 8.360 nan 0.000 0.413 93 V N 3.035 122.996 119.914 0.079 0.000 2.443 93 V HA 0.295 4.413 4.120 -0.003 0.000 0.293 93 V C -0.610 175.631 176.094 0.245 0.000 1.021 93 V CA -0.792 61.599 62.300 0.152 0.000 0.848 93 V CB 1.650 33.543 31.823 0.118 0.000 0.998 93 V HN 0.404 nan 8.190 nan 0.000 0.424 94 V N 6.618 126.687 119.914 0.258 0.000 2.448 94 V HA 0.746 4.864 4.120 -0.003 0.000 0.295 94 V C -0.550 175.779 176.094 0.391 0.000 1.025 94 V CA -0.500 61.958 62.300 0.264 0.000 0.859 94 V CB 1.312 33.245 31.823 0.182 0.000 0.988 94 V HN 0.822 nan 8.190 nan 0.000 0.431 95 F N 1.085 121.109 119.950 0.124 0.000 2.668 95 F HA 0.747 5.273 4.527 -0.001 0.000 0.309 95 F C -0.435 175.428 175.800 0.104 0.000 1.117 95 F CA -1.011 57.047 58.000 0.096 0.000 0.951 95 F CB 1.223 40.255 39.000 0.053 0.000 1.323 95 F HN 0.235 nan 8.300 nan 0.000 0.451 96 T N 2.061 116.687 114.554 0.120 0.000 2.806 96 T HA 0.738 5.086 4.350 -0.003 0.000 0.290 96 T C -0.220 174.521 174.700 0.069 0.000 0.966 96 T CA 0.003 62.113 62.100 0.018 0.000 1.060 96 T CB 1.030 69.931 68.868 0.054 0.000 0.927 96 T HN 0.938 nan 8.240 nan 0.000 0.485 97 A N 3.263 126.039 122.820 -0.073 0.000 2.374 97 A HA 0.674 4.992 4.320 -0.003 0.000 0.317 97 A C 0.550 178.078 177.584 -0.093 0.000 1.094 97 A CA -0.897 51.054 52.037 -0.144 0.000 0.765 97 A CB 0.512 19.122 19.000 -0.650 0.000 1.268 97 A HN 0.843 nan 8.150 nan 0.000 0.438 98 N N 0.734 119.488 118.700 0.091 0.000 2.693 98 N HA -0.216 4.522 4.740 -0.003 0.000 0.249 98 N C 0.323 175.848 175.510 0.027 0.000 1.119 98 N CA 1.353 54.434 53.050 0.052 0.000 0.717 98 N CB -0.831 37.600 38.487 -0.094 0.000 1.071 98 N HN 0.915 nan 8.380 nan 0.000 0.555 99 D N -0.114 120.316 120.400 0.049 0.000 2.264 99 D HA -0.080 4.558 4.640 -0.003 0.000 0.208 99 D C 1.209 177.527 176.300 0.030 0.000 0.966 99 D CA 1.549 55.566 54.000 0.028 0.000 0.864 99 D CB -0.356 40.466 40.800 0.036 0.000 0.933 99 D HN 0.426 nan 8.370 nan 0.000 0.499 100 S N -1.403 114.323 115.700 0.043 0.000 2.741 100 S HA 0.575 5.043 4.470 -0.003 0.000 0.247 100 S C 0.619 175.237 174.600 0.030 0.000 1.050 100 S CA -0.077 58.142 58.200 0.033 0.000 1.025 100 S CB 0.200 63.421 63.200 0.034 0.000 0.897 100 S HN 0.657 nan 8.310 nan 0.000 0.508 101 G N 1.931 110.751 108.800 0.033 0.000 2.440 101 G HA2 0.112 4.071 3.960 -0.003 0.000 0.684 101 G HA3 0.112 4.071 3.960 -0.003 0.000 0.684 101 G C -3.496 171.433 174.900 0.048 0.000 1.309 101 G CA -0.781 44.339 45.100 0.032 0.000 0.931 101 G HN 0.202 nan 8.290 nan 0.000 0.612 102 P HA 0.365 nan 4.420 nan 0.000 0.267 102 P C -0.491 176.853 177.300 0.074 0.000 1.205 102 P CA 0.164 63.317 63.100 0.088 0.000 0.765 102 P CB 0.871 32.625 31.700 0.089 0.000 0.828 103 R N 2.684 123.251 120.500 0.112 0.000 2.867 103 R HA 0.503 4.841 4.340 -0.003 0.000 0.268 103 R C 0.225 176.487 176.300 -0.063 0.000 1.014 103 R CA -1.020 55.033 56.100 -0.079 0.000 0.946 103 R CB 1.739 31.843 30.300 -0.326 0.000 1.208 103 R HN 0.480 nan 8.270 nan 0.000 0.477 104 R N 1.557 121.930 120.500 -0.212 0.000 2.338 104 R HA 0.383 4.722 4.340 -0.003 0.000 0.317 104 R C -0.844 175.294 176.300 -0.271 0.000 0.968 104 R CA -0.501 55.543 56.100 -0.093 0.000 0.849 104 R CB 0.941 31.207 30.300 -0.056 0.000 1.128 104 R HN 0.480 nan 8.270 nan 0.000 0.448 105 Y N 0.216 120.529 120.300 0.021 0.000 2.341 105 Y HA 0.291 4.839 4.550 -0.003 0.000 0.338 105 Y C 0.403 176.241 175.900 -0.104 0.000 0.965 105 Y CA -0.556 57.520 58.100 -0.040 0.000 1.108 105 Y CB 2.303 40.752 38.460 -0.020 0.000 1.180 105 Y HN 0.333 nan 8.280 nan 0.000 0.458 106 T N 5.365 119.924 114.554 0.009 0.000 2.791 106 T HA 0.490 4.838 4.350 -0.003 0.000 0.288 106 T C -0.535 174.123 174.700 -0.070 0.000 0.999 106 T CA -0.505 61.566 62.100 -0.049 0.000 0.952 106 T CB 0.298 69.132 68.868 -0.057 0.000 0.938 106 T HN 0.274 nan 8.240 nan 0.000 0.444 107 I N 3.444 123.956 120.570 -0.097 0.000 2.330 107 I HA 0.585 4.753 4.170 -0.003 0.000 0.289 107 I C 0.363 176.426 176.117 -0.089 0.000 1.001 107 I CA -0.882 60.350 61.300 -0.113 0.000 1.193 107 I CB 0.717 38.635 38.000 -0.138 0.000 1.345 107 I HN 0.636 nan 8.210 nan 0.000 0.461 108 A N 5.552 128.332 122.820 -0.066 0.000 2.337 108 A HA 0.928 5.246 4.320 -0.003 0.000 0.329 108 A C -0.438 177.127 177.584 -0.031 0.000 1.146 108 A CA -0.548 51.457 52.037 -0.052 0.000 0.800 108 A CB 1.547 20.525 19.000 -0.038 0.000 1.220 108 A HN 0.794 nan 8.150 nan 0.000 0.472 109 A N 1.496 124.294 122.820 -0.037 0.000 2.359 109 A HA 0.632 4.950 4.320 -0.003 0.000 0.303 109 A C -1.252 176.335 177.584 0.005 0.000 1.066 109 A CA -0.407 51.623 52.037 -0.011 0.000 0.730 109 A CB 0.969 19.926 19.000 -0.072 0.000 1.211 109 A HN 1.437 nan 8.150 nan 0.000 0.439 110 L N 3.814 125.079 121.223 0.070 0.000 2.280 110 L HA 0.646 4.985 4.340 -0.003 0.000 0.287 110 L C -1.043 175.931 176.870 0.173 0.000 1.023 110 L CA -0.207 54.688 54.840 0.091 0.000 0.819 110 L CB 0.643 42.755 42.059 0.089 0.000 1.212 110 L HN 0.604 nan 8.230 nan 0.000 0.420 111 L N 4.335 125.676 121.223 0.196 0.000 2.317 111 L HA 0.702 5.040 4.340 -0.003 0.000 0.281 111 L C 0.050 177.275 176.870 0.591 0.000 1.024 111 L CA -0.372 54.701 54.840 0.389 0.000 0.810 111 L CB 1.625 43.882 42.059 0.330 0.000 1.240 111 L HN 0.594 nan 8.230 nan 0.000 0.427 112 S N 1.605 117.619 115.700 0.524 0.000 2.595 112 S HA 0.424 4.892 4.470 -0.003 0.000 0.281 112 S C -2.080 172.467 174.600 -0.089 0.000 1.117 112 S CA -0.902 57.435 58.200 0.228 0.000 0.873 112 S CB 2.485 65.772 63.200 0.146 0.000 1.108 112 S HN 0.348 nan 8.310 nan 0.000 0.477 113 P HA -0.083 nan 4.420 nan 0.000 0.216 113 P C 0.087 177.284 177.300 -0.172 0.000 1.153 113 P CA 1.470 64.132 63.100 -0.731 0.000 0.858 113 P CB 0.061 31.452 31.700 -0.514 0.000 0.789 114 Y N -2.043 118.213 120.300 -0.074 0.000 2.636 114 Y HA 0.469 5.018 4.550 -0.002 0.000 0.260 114 Y C 0.650 176.630 175.900 0.132 0.000 1.177 114 Y CA -0.111 57.996 58.100 0.011 0.000 1.209 114 Y CB 0.518 38.894 38.460 -0.140 0.000 1.166 114 Y HN -0.170 nan 8.280 nan 0.000 0.531 115 S N 0.161 116.053 115.700 0.320 0.000 2.543 115 S HA 0.644 5.113 4.470 -0.003 0.000 0.274 115 S C -1.922 172.823 174.600 0.241 0.000 1.149 115 S CA -0.516 57.816 58.200 0.221 0.000 0.866 115 S CB 0.795 64.056 63.200 0.102 0.000 1.111 115 S HN 0.190 nan 8.310 nan 0.000 0.457 116 Y N 0.185 120.519 120.300 0.057 0.000 2.581 116 Y HA 0.809 5.357 4.550 -0.003 0.000 0.337 116 Y C -0.810 175.097 175.900 0.010 0.000 1.108 116 Y CA -0.776 57.344 58.100 0.034 0.000 1.033 116 Y CB 0.935 39.389 38.460 -0.009 0.000 1.318 116 Y HN 0.699 nan 8.280 nan 0.000 0.459 117 S N 1.053 116.887 115.700 0.223 0.000 2.568 117 S HA 0.824 5.293 4.470 -0.003 0.000 0.293 117 S C -1.049 173.664 174.600 0.189 0.000 1.089 117 S CA -0.587 57.688 58.200 0.125 0.000 0.945 117 S CB 2.005 65.243 63.200 0.063 0.000 1.077 117 S HN 1.092 nan 8.310 nan 0.000 0.485 118 T N 1.358 115.998 114.554 0.143 0.000 2.886 118 T HA 0.711 5.060 4.350 -0.003 0.000 0.292 118 T C -1.154 173.574 174.700 0.046 0.000 1.012 118 T CA -0.208 61.953 62.100 0.101 0.000 0.982 118 T CB 1.469 70.412 68.868 0.125 0.000 1.018 118 T HN 0.802 nan 8.240 nan 0.000 0.451 119 T N 2.906 117.468 114.554 0.014 0.000 2.906 119 T HA 0.817 5.165 4.350 -0.003 0.000 0.295 119 T C -0.949 173.731 174.700 -0.033 0.000 1.061 119 T CA -0.707 61.391 62.100 -0.004 0.000 1.000 119 T CB 1.674 70.542 68.868 -0.000 0.000 1.103 119 T HN 0.880 nan 8.240 nan 0.000 0.486 120 A N 1.641 124.438 122.820 -0.039 0.000 2.355 120 A HA 0.805 5.124 4.320 -0.003 0.000 0.317 120 A C -0.968 176.593 177.584 -0.039 0.000 1.094 120 A CA -0.649 51.352 52.037 -0.060 0.000 0.764 120 A CB 1.203 20.148 19.000 -0.091 0.000 1.230 120 A HN 0.654 nan 8.150 nan 0.000 0.448 121 V N 2.895 122.782 119.914 -0.045 0.000 2.409 121 V HA 0.487 4.605 4.120 -0.003 0.000 0.291 121 V C -0.546 175.498 176.094 -0.082 0.000 1.020 121 V CA -0.436 61.834 62.300 -0.050 0.000 0.848 121 V CB 1.516 33.313 31.823 -0.044 0.000 0.990 121 V HN 0.672 nan 8.190 nan 0.000 0.430 122 V N 4.605 124.453 119.914 -0.110 0.000 2.448 122 V HA 0.772 4.890 4.120 -0.003 0.000 0.295 122 V C 0.218 176.203 176.094 -0.182 0.000 1.025 122 V CA -0.303 61.860 62.300 -0.227 0.000 0.859 122 V CB 1.994 33.669 31.823 -0.246 0.000 0.988 122 V HN 1.024 nan 8.190 nan 0.000 0.431 123 T N 1.114 115.544 114.554 -0.206 0.000 2.864 123 T HA 0.612 4.960 4.350 -0.003 0.000 0.289 123 T C -0.420 174.203 174.700 -0.127 0.000 1.082 123 T CA -0.936 61.087 62.100 -0.128 0.000 1.009 123 T CB 1.867 70.685 68.868 -0.084 0.000 1.234 123 T HN 0.423 nan 8.240 nan 0.000 0.526 124 N N 0.000 118.656 118.700 -0.074 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 124 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667