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 3cfn_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 0.000 175.018 174.990 0.046 0.000 1.270 10 C CA 0.000 59.044 59.018 0.044 0.000 1.963 10 C CB 0.000 27.784 27.740 0.074 0.000 2.134 11 P HA 0.181 nan 4.420 nan 0.000 0.245 11 P C -0.104 177.219 177.300 0.038 0.000 1.203 11 P CA 0.390 63.559 63.100 0.114 0.000 0.792 11 P CB 0.392 32.259 31.700 0.277 0.000 0.997 12 L N 0.260 121.392 121.223 -0.151 0.000 2.441 12 L HA 0.519 4.861 4.340 0.004 0.000 0.270 12 L C -1.188 175.597 176.870 -0.141 0.000 0.973 12 L CA -0.769 53.953 54.840 -0.197 0.000 0.842 12 L CB 1.542 43.281 42.059 -0.533 0.000 1.239 12 L HN -0.251 nan 8.230 nan 0.000 0.406 13 M N 4.827 124.360 119.600 -0.112 0.000 2.464 13 M HA 0.702 5.184 4.480 0.004 0.000 0.308 13 M C -1.171 175.019 176.300 -0.182 0.000 1.127 13 M CA -0.789 54.387 55.300 -0.208 0.000 0.913 13 M CB 2.486 34.948 32.600 -0.230 0.000 1.689 13 M HN 0.230 nan 8.290 nan 0.000 0.445 14 V N 2.393 122.172 119.914 -0.225 0.000 2.540 14 V HA 0.568 4.690 4.120 0.004 0.000 0.302 14 V C -0.646 175.339 176.094 -0.182 0.000 1.035 14 V CA -0.842 61.358 62.300 -0.166 0.000 0.873 14 V CB 2.123 33.867 31.823 -0.133 0.000 0.992 14 V HN 0.752 nan 8.190 nan 0.000 0.428 15 K N 3.225 123.543 120.400 -0.137 0.000 2.397 15 K HA 0.820 5.142 4.320 0.004 0.000 0.253 15 K C -1.629 174.906 176.600 -0.110 0.000 0.932 15 K CA -0.684 55.532 56.287 -0.118 0.000 0.795 15 K CB 2.666 35.113 32.500 -0.088 0.000 1.159 15 K HN 0.429 nan 8.250 nan 0.000 0.424 16 V N 3.567 123.405 119.914 -0.127 0.000 2.577 16 V HA 0.403 4.525 4.120 0.004 0.000 0.303 16 V C -1.212 174.790 176.094 -0.154 0.000 1.042 16 V CA -0.972 61.232 62.300 -0.160 0.000 0.872 16 V CB 1.618 33.295 31.823 -0.243 0.000 0.998 16 V HN 0.536 nan 8.190 nan 0.000 0.423 17 L N 3.546 124.701 121.223 -0.115 0.000 2.346 17 L HA 0.694 5.036 4.340 0.004 0.000 0.276 17 L C -0.545 176.294 176.870 -0.052 0.000 1.006 17 L CA -0.094 54.706 54.840 -0.065 0.000 0.817 17 L CB 1.770 43.822 42.059 -0.012 0.000 1.272 17 L HN 0.727 nan 8.230 nan 0.000 0.421 18 D N 3.603 123.992 120.400 -0.019 0.000 2.359 18 D HA 0.359 5.002 4.640 0.004 0.000 0.230 18 D C 0.400 176.800 176.300 0.167 0.000 1.118 18 D CA 0.072 54.117 54.000 0.075 0.000 0.844 18 D CB 1.930 42.787 40.800 0.094 0.000 1.059 18 D HN 0.726 nan 8.370 nan 0.000 0.493 19 A N 3.391 126.358 122.820 0.246 0.000 2.208 19 A HA 0.052 4.374 4.320 0.004 0.000 0.209 19 A C 1.838 179.549 177.584 0.211 0.000 1.161 19 A CA 0.254 52.412 52.037 0.202 0.000 0.782 19 A CB 0.209 19.323 19.000 0.190 0.000 0.816 19 A HN 0.486 nan 8.150 nan 0.000 0.477 20 V N -0.712 119.382 119.914 0.300 0.000 2.500 20 V HA -0.055 4.068 4.120 0.004 0.000 0.243 20 V C 2.377 178.580 176.094 0.182 0.000 1.039 20 V CA 1.707 64.157 62.300 0.249 0.000 1.053 20 V CB -0.478 31.557 31.823 0.353 0.000 0.695 20 V HN 0.509 nan 8.190 nan 0.000 0.463 21 R N -0.065 120.546 120.500 0.185 0.000 2.265 21 R HA 0.297 4.639 4.340 0.004 0.000 0.194 21 R C 1.332 177.688 176.300 0.093 0.000 0.931 21 R CA 0.633 56.808 56.100 0.125 0.000 1.032 21 R CB 0.332 30.703 30.300 0.120 0.000 0.980 21 R HN 0.524 nan 8.270 nan 0.000 0.497 22 G N 1.765 110.623 108.800 0.097 0.000 2.333 22 G HA2 -0.275 3.687 3.960 0.004 0.000 0.296 22 G HA3 -0.275 3.687 3.960 0.004 0.000 0.296 22 G C -0.276 174.656 174.900 0.054 0.000 1.059 22 G CA 0.534 45.676 45.100 0.070 0.000 1.050 22 G HN 0.421 nan 8.290 nan 0.000 0.508 23 S N -1.171 114.562 115.700 0.055 0.000 2.570 23 S HA 0.875 5.347 4.470 0.004 0.000 0.270 23 S C -2.918 171.694 174.600 0.020 0.000 1.149 23 S CA -1.251 56.972 58.200 0.039 0.000 0.837 23 S CB 3.217 66.446 63.200 0.048 0.000 1.124 23 S HN 0.256 nan 8.310 nan 0.000 0.465 24 P HA 0.256 nan 4.420 nan 0.000 0.266 24 P C -0.658 176.618 177.300 -0.040 0.000 1.195 24 P CA 0.064 63.149 63.100 -0.026 0.000 0.768 24 P CB 0.179 31.869 31.700 -0.018 0.000 0.838 25 A N 4.767 127.505 122.820 -0.137 0.000 2.343 25 A HA 0.410 4.732 4.320 0.004 0.000 0.305 25 A C 0.426 177.907 177.584 -0.172 0.000 1.308 25 A CA -0.580 51.294 52.037 -0.271 0.000 0.949 25 A CB -0.754 17.788 19.000 -0.763 0.000 1.148 25 A HN 0.453 nan 8.150 nan 0.000 0.545 26 I N 1.769 122.349 120.570 0.017 0.000 2.499 26 I HA 0.197 4.369 4.170 0.004 0.000 0.296 26 I C 0.957 177.104 176.117 0.050 0.000 0.992 26 I CA -0.391 60.922 61.300 0.020 0.000 1.297 26 I CB 0.859 38.881 38.000 0.037 0.000 1.410 26 I HN 0.819 nan 8.210 nan 0.000 0.507 27 N N 2.635 121.339 118.700 0.008 0.000 2.740 27 N HA -0.155 4.587 4.740 0.004 0.000 0.248 27 N C -1.016 174.507 175.510 0.022 0.000 1.062 27 N CA 0.285 53.343 53.050 0.014 0.000 0.704 27 N CB -0.682 37.822 38.487 0.028 0.000 0.968 27 N HN 0.333 nan 8.380 nan 0.000 0.547 28 V N 0.536 120.425 119.914 -0.042 0.000 2.432 28 V HA 0.632 4.754 4.120 0.004 0.000 0.271 28 V C 1.082 177.142 176.094 -0.057 0.000 1.046 28 V CA -0.390 61.865 62.300 -0.074 0.000 0.945 28 V CB 1.066 32.745 31.823 -0.239 0.000 0.992 28 V HN 0.444 nan 8.190 nan 0.000 0.471 29 A N 5.459 128.274 122.820 -0.009 0.000 2.440 29 A HA 0.599 4.921 4.320 0.004 0.000 0.251 29 A C -0.318 177.274 177.584 0.013 0.000 1.089 29 A CA -0.138 51.903 52.037 0.007 0.000 0.779 29 A CB 0.373 19.431 19.000 0.097 0.000 1.022 29 A HN 0.731 nan 8.150 nan 0.000 0.492 30 V N 4.723 124.599 119.914 -0.063 0.000 2.577 30 V HA 0.357 4.479 4.120 0.004 0.000 0.303 30 V C -0.561 175.428 176.094 -0.174 0.000 1.042 30 V CA -0.544 61.721 62.300 -0.058 0.000 0.872 30 V CB 1.546 33.309 31.823 -0.100 0.000 0.998 30 V HN 0.963 nan 8.190 nan 0.000 0.423 31 H N 3.068 122.062 119.070 -0.126 0.000 2.505 31 H HA 0.629 5.187 4.556 0.003 0.000 0.338 31 H C -1.067 174.055 175.328 -0.343 0.000 1.057 31 H CA -0.554 55.338 56.048 -0.261 0.000 1.202 31 H CB 2.568 32.193 29.762 -0.229 0.000 1.466 31 H HN 0.411 nan 8.280 nan 0.000 0.499 32 V N 4.716 124.423 119.914 -0.344 0.000 2.513 32 V HA 0.360 4.482 4.120 0.004 0.000 0.299 32 V C -0.496 175.378 176.094 -0.367 0.000 1.035 32 V CA -0.591 61.614 62.300 -0.159 0.000 0.889 32 V CB 1.114 33.012 31.823 0.124 0.000 0.988 32 V HN 0.498 nan 8.190 nan 0.000 0.440 33 F N 2.487 122.535 119.950 0.164 0.000 2.577 33 F HA 0.734 5.263 4.527 0.003 0.000 0.318 33 F C 0.107 176.031 175.800 0.205 0.000 1.065 33 F CA -0.811 57.314 58.000 0.209 0.000 0.929 33 F CB 2.014 41.077 39.000 0.105 0.000 1.237 33 F HN 0.306 nan 8.300 nan 0.000 0.468 34 R N 1.508 122.219 120.500 0.350 0.000 2.670 34 R HA 0.431 4.773 4.340 0.004 0.000 0.289 34 R C -1.143 175.154 176.300 -0.005 0.000 0.965 34 R CA -0.994 55.036 56.100 -0.117 0.000 0.899 34 R CB 1.740 31.753 30.300 -0.480 0.000 1.173 34 R HN 0.699 nan 8.270 nan 0.000 0.456 35 K N 2.480 122.688 120.400 -0.321 0.000 2.349 35 K HA 0.279 4.601 4.320 0.004 0.000 0.288 35 K C -0.575 175.804 176.600 -0.369 0.000 1.058 35 K CA -0.069 55.849 56.287 -0.616 0.000 0.953 35 K CB 1.080 33.041 32.500 -0.899 0.000 0.997 35 K HN 0.645 nan 8.250 nan 0.000 0.477 36 A N 3.429 126.079 122.820 -0.283 0.000 2.296 36 A HA 0.436 4.759 4.320 0.004 0.000 0.264 36 A C 1.160 178.633 177.584 -0.185 0.000 1.097 36 A CA 0.315 52.246 52.037 -0.177 0.000 0.811 36 A CB 0.462 19.399 19.000 -0.106 0.000 1.072 36 A HN 0.941 nan 8.150 nan 0.000 0.495 37 A N 0.146 122.890 122.820 -0.128 0.000 2.024 37 A HA -0.134 4.188 4.320 0.004 0.000 0.220 37 A C 1.260 178.778 177.584 -0.111 0.000 1.164 37 A CA 2.074 54.044 52.037 -0.112 0.000 0.643 37 A CB -0.692 18.262 19.000 -0.076 0.000 0.806 37 A HN 0.881 nan 8.150 nan 0.000 0.451 38 D N -2.211 118.125 120.400 -0.108 0.000 2.319 38 D HA 0.139 4.781 4.640 0.004 0.000 0.230 38 D C -0.136 176.083 176.300 -0.134 0.000 1.094 38 D CA 0.539 54.480 54.000 -0.099 0.000 0.856 38 D CB -0.294 40.463 40.800 -0.072 0.000 0.915 38 D HN 0.283 nan 8.370 nan 0.000 0.517 39 D N -0.887 119.396 120.400 -0.195 0.000 3.077 39 D HA -0.151 4.491 4.640 0.004 0.000 0.212 39 D C -0.414 175.677 176.300 -0.350 0.000 1.125 39 D CA 1.487 55.321 54.000 -0.276 0.000 0.970 39 D CB -1.648 39.030 40.800 -0.204 0.000 1.110 39 D HN 0.572 nan 8.370 nan 0.000 0.419 40 T N -3.275 111.111 114.554 -0.280 0.000 2.918 40 T HA 0.528 4.880 4.350 0.004 0.000 0.283 40 T C 0.175 174.696 174.700 -0.297 0.000 1.001 40 T CA -0.709 61.249 62.100 -0.237 0.000 1.041 40 T CB 0.991 69.809 68.868 -0.083 0.000 1.028 40 T HN 0.182 nan 8.240 nan 0.000 0.511 41 W N 2.639 123.901 121.300 -0.064 0.000 2.387 41 W HA 0.316 4.977 4.660 0.002 0.000 0.310 41 W C 0.787 177.351 176.519 0.074 0.000 1.181 41 W CA -0.759 56.561 57.345 -0.042 0.000 1.333 41 W CB 0.622 29.962 29.460 -0.201 0.000 1.286 41 W HN 0.684 nan 8.180 nan 0.000 0.455 42 E N 4.533 124.946 120.200 0.354 0.000 2.216 42 E HA 0.393 4.745 4.350 0.004 0.000 0.279 42 E C -2.619 174.257 176.600 0.460 0.000 0.997 42 E CA -2.670 53.926 56.400 0.327 0.000 0.817 42 E CB 1.277 31.084 29.700 0.179 0.000 1.096 42 E HN 0.089 nan 8.360 nan 0.000 0.393 43 P HA -0.004 nan 4.420 nan 0.000 0.264 43 P C -0.747 176.655 177.300 0.171 0.000 1.193 43 P CA 0.179 63.394 63.100 0.192 0.000 0.763 43 P CB 0.092 31.872 31.700 0.134 0.000 0.810 44 F N 3.574 123.478 119.950 -0.076 0.000 2.549 44 F HA 0.587 5.117 4.527 0.004 0.000 0.275 44 F C 0.135 175.907 175.800 -0.046 0.000 0.990 44 F CA 0.550 58.556 58.000 0.011 0.000 1.274 44 F CB 0.394 39.474 39.000 0.134 0.000 1.064 44 F HN 0.380 nan 8.300 nan 0.000 0.715 45 A N -0.283 122.442 122.820 -0.158 0.000 2.586 45 A HA 0.647 4.969 4.320 0.004 0.000 0.291 45 A C -1.132 176.302 177.584 -0.250 0.000 1.062 45 A CA 0.057 51.937 52.037 -0.261 0.000 0.666 45 A CB 0.597 19.422 19.000 -0.291 0.000 1.281 45 A HN 0.565 nan 8.150 nan 0.000 0.421 46 S N -0.590 114.948 115.700 -0.271 0.000 2.596 46 S HA 0.975 5.448 4.470 0.004 0.000 0.270 46 S C -0.231 174.201 174.600 -0.279 0.000 1.155 46 S CA 0.111 58.093 58.200 -0.363 0.000 0.827 46 S CB 1.252 64.100 63.200 -0.587 0.000 1.130 46 S HN 2.710 nan 8.310 nan 0.000 0.467 47 G N 0.511 109.141 108.800 -0.284 0.000 2.428 47 G HA2 0.576 4.538 3.960 0.004 0.000 0.304 47 G HA3 0.576 4.538 3.960 0.004 0.000 0.304 47 G C -2.321 172.484 174.900 -0.159 0.000 1.303 47 G CA -0.888 44.100 45.100 -0.187 0.000 0.825 47 G HN 0.753 nan 8.290 nan 0.000 0.484 48 K N 0.200 120.535 120.400 -0.108 0.000 2.426 48 K HA 0.618 4.940 4.320 0.004 0.000 0.251 48 K C 0.035 176.592 176.600 -0.072 0.000 0.941 48 K CA -0.667 55.571 56.287 -0.082 0.000 0.808 48 K CB 2.164 34.631 32.500 -0.055 0.000 1.265 48 K HN 0.826 nan 8.250 nan 0.000 0.432 49 T N -0.742 113.765 114.554 -0.079 0.000 2.932 49 T HA 0.085 4.437 4.350 0.004 0.000 0.312 49 T C 0.758 175.432 174.700 -0.043 0.000 1.071 49 T CA -0.621 61.434 62.100 -0.075 0.000 1.128 49 T CB 0.788 69.592 68.868 -0.106 0.000 0.984 49 T HN 0.568 nan 8.240 nan 0.000 0.549 50 S N 1.756 117.442 115.700 -0.023 0.000 2.646 50 S HA 0.251 4.723 4.470 0.004 0.000 0.273 50 S C 1.178 175.774 174.600 -0.007 0.000 1.168 50 S CA -0.864 57.333 58.200 -0.006 0.000 1.013 50 S CB 0.389 63.599 63.200 0.017 0.000 1.098 50 S HN 0.727 nan 8.310 nan 0.000 0.544 51 E N 1.020 121.220 120.200 -0.000 0.000 2.209 51 E HA -0.093 4.259 4.350 0.004 0.000 0.196 51 E C 2.050 178.650 176.600 0.001 0.000 0.993 51 E CA 1.481 57.882 56.400 0.001 0.000 0.819 51 E CB -0.720 28.982 29.700 0.002 0.000 0.745 51 E HN 0.764 nan 8.360 nan 0.000 0.477 52 S N -0.983 114.719 115.700 0.004 0.000 2.593 52 S HA 0.249 4.721 4.470 0.004 0.000 0.217 52 S C 1.539 176.135 174.600 -0.007 0.000 0.966 52 S CA 0.485 58.689 58.200 0.006 0.000 0.914 52 S CB 0.238 63.452 63.200 0.022 0.000 0.776 52 S HN 0.289 nan 8.310 nan 0.000 0.523 53 G N 0.575 109.360 108.800 -0.025 0.000 2.148 53 G HA2 -0.235 3.727 3.960 0.004 0.000 0.254 53 G HA3 -0.235 3.727 3.960 0.004 0.000 0.254 53 G C -0.307 174.549 174.900 -0.074 0.000 0.981 53 G CA 0.241 45.303 45.100 -0.063 0.000 0.670 53 G HN 0.620 nan 8.290 nan 0.000 0.528 54 E N -0.962 119.213 120.200 -0.043 0.000 2.207 54 E HA 0.704 5.056 4.350 0.004 0.000 0.270 54 E C -0.810 175.727 176.600 -0.106 0.000 0.927 54 E CA -1.061 55.289 56.400 -0.084 0.000 0.799 54 E CB 2.242 31.962 29.700 0.034 0.000 1.172 54 E HN 0.215 nan 8.360 nan 0.000 0.404 55 L N 2.671 123.741 121.223 -0.255 0.000 2.404 55 L HA 0.397 4.739 4.340 0.004 0.000 0.272 55 L C -1.565 175.097 176.870 -0.348 0.000 0.980 55 L CA -0.187 54.535 54.840 -0.198 0.000 0.836 55 L CB 0.796 42.761 42.059 -0.157 0.000 1.238 55 L HN 0.572 nan 8.230 nan 0.000 0.408 56 H N 2.568 121.598 119.070 -0.067 0.000 2.754 56 H HA 0.754 5.313 4.556 0.004 0.000 0.352 56 H C 0.778 176.061 175.328 -0.076 0.000 1.213 56 H CA -0.261 55.748 56.048 -0.066 0.000 1.244 56 H CB 1.657 31.388 29.762 -0.052 0.000 1.843 56 H HN 0.756 nan 8.280 nan 0.000 0.587 57 G N 0.145 108.984 108.800 0.065 0.000 2.198 57 G HA2 -0.284 3.679 3.960 0.004 0.000 0.260 57 G HA3 -0.284 3.679 3.960 0.004 0.000 0.260 57 G C 0.739 175.600 174.900 -0.065 0.000 1.025 57 G CA 0.688 45.783 45.100 -0.007 0.000 0.769 57 G HN 0.495 nan 8.290 nan 0.000 0.507 58 L N -1.244 119.922 121.223 -0.094 0.000 2.109 58 L HA 0.206 4.548 4.340 0.004 0.000 0.207 58 L C 1.729 178.488 176.870 -0.184 0.000 1.086 58 L CA 1.881 56.637 54.840 -0.141 0.000 0.760 58 L CB -0.000 41.977 42.059 -0.136 0.000 0.910 58 L HN 0.465 nan 8.230 nan 0.000 0.437 59 T N -2.191 112.273 114.554 -0.150 0.000 2.671 59 T HA 0.421 4.773 4.350 0.004 0.000 0.300 59 T C -0.903 173.772 174.700 -0.041 0.000 1.238 59 T CA -0.275 61.746 62.100 -0.132 0.000 1.020 59 T CB 1.678 70.504 68.868 -0.068 0.000 1.503 59 T HN 0.149 nan 8.240 nan 0.000 0.497 60 T N -1.119 113.456 114.554 0.035 0.000 2.942 60 T HA 0.507 4.859 4.350 0.004 0.000 0.289 60 T C 1.017 175.823 174.700 0.176 0.000 1.044 60 T CA -0.533 61.613 62.100 0.077 0.000 1.023 60 T CB 1.715 70.616 68.868 0.056 0.000 1.123 60 T HN 0.736 nan 8.240 nan 0.000 0.512 61 E N 0.506 120.804 120.200 0.163 0.000 2.097 61 E HA -0.239 4.113 4.350 0.004 0.000 0.196 61 E C 1.731 178.451 176.600 0.200 0.000 1.000 61 E CA 1.701 58.225 56.400 0.208 0.000 0.804 61 E CB -0.041 29.744 29.700 0.141 0.000 0.740 61 E HN 0.800 nan 8.360 nan 0.000 0.454 62 E N -0.227 120.060 120.200 0.146 0.000 2.058 62 E HA -0.194 4.158 4.350 0.004 0.000 0.194 62 E C 2.027 178.730 176.600 0.172 0.000 0.997 62 E CA 1.100 57.577 56.400 0.128 0.000 0.801 62 E CB 0.062 29.815 29.700 0.088 0.000 0.746 62 E HN 0.247 nan 8.360 nan 0.000 0.450 63 E N -0.124 120.203 120.200 0.212 0.000 2.299 63 E HA -0.068 4.284 4.350 0.004 0.000 0.193 63 E C 0.376 177.289 176.600 0.521 0.000 0.998 63 E CA 0.160 56.731 56.400 0.286 0.000 0.851 63 E CB -0.024 29.786 29.700 0.184 0.000 0.795 63 E HN 0.095 nan 8.360 nan 0.000 0.492 64 F N 3.066 123.194 119.950 0.296 0.000 2.640 64 F HA 0.097 4.626 4.527 0.003 0.000 0.354 64 F C 0.435 176.338 175.800 0.172 0.000 1.213 64 F CA -1.455 56.704 58.000 0.265 0.000 1.314 64 F CB -0.678 38.420 39.000 0.164 0.000 1.679 64 F HN -0.337 nan 8.300 nan 0.000 0.622 65 V N 0.286 120.304 119.914 0.174 0.000 3.385 65 V HA 0.279 4.401 4.120 0.004 0.000 0.301 65 V C 0.790 176.841 176.094 -0.071 0.000 1.082 65 V CA -1.030 61.291 62.300 0.035 0.000 1.085 65 V CB 0.534 32.401 31.823 0.075 0.000 1.152 65 V HN 0.412 nan 8.190 nan 0.000 0.465 66 E N 0.693 120.854 120.200 -0.065 0.000 2.442 66 E HA 0.450 4.803 4.350 0.004 0.000 0.262 66 E C 0.094 176.653 176.600 -0.068 0.000 1.004 66 E CA 1.279 57.638 56.400 -0.069 0.000 0.928 66 E CB 0.593 30.265 29.700 -0.047 0.000 0.937 66 E HN 1.302 nan 8.360 nan 0.000 0.446 67 G N 2.730 111.485 108.800 -0.075 0.000 2.324 67 G HA2 0.193 4.155 3.960 0.004 0.000 0.293 67 G HA3 0.193 4.155 3.960 0.004 0.000 0.293 67 G C -1.229 173.526 174.900 -0.242 0.000 1.297 67 G CA -0.792 44.173 45.100 -0.224 0.000 0.853 67 G HN 0.466 nan 8.290 nan 0.000 0.535 68 I N 0.845 121.207 120.570 -0.347 0.000 2.321 68 I HA 0.454 4.626 4.170 0.004 0.000 0.291 68 I C -0.828 175.104 176.117 -0.308 0.000 0.998 68 I CA -0.596 60.566 61.300 -0.230 0.000 1.227 68 I CB 1.118 39.046 38.000 -0.121 0.000 1.368 68 I HN 0.379 nan 8.210 nan 0.000 0.466 69 Y N 4.945 125.046 120.300 -0.333 0.000 2.468 69 Y HA 0.485 5.036 4.550 0.003 0.000 0.342 69 Y C 0.017 175.754 175.900 -0.272 0.000 1.021 69 Y CA -0.853 57.053 58.100 -0.324 0.000 1.079 69 Y CB 1.794 39.832 38.460 -0.703 0.000 1.226 69 Y HN 0.388 nan 8.280 nan 0.000 0.460 70 K N 1.940 122.310 120.400 -0.049 0.000 2.413 70 K HA 0.656 4.978 4.320 0.004 0.000 0.257 70 K C -2.010 174.619 176.600 0.049 0.000 0.946 70 K CA -0.558 55.609 56.287 -0.199 0.000 0.823 70 K CB 1.154 33.123 32.500 -0.886 0.000 1.109 70 K HN 0.531 nan 8.250 nan 0.000 0.427 71 V N 4.600 124.585 119.914 0.118 0.000 2.333 71 V HA 0.211 4.334 4.120 0.004 0.000 0.274 71 V C -0.359 175.757 176.094 0.037 0.000 1.028 71 V CA -0.579 61.788 62.300 0.112 0.000 0.851 71 V CB 1.071 32.987 31.823 0.155 0.000 1.000 71 V HN 0.806 nan 8.190 nan 0.000 0.456 72 E N 5.135 125.354 120.200 0.031 0.000 2.146 72 E HA 0.493 4.845 4.350 0.004 0.000 0.282 72 E C -0.888 175.690 176.600 -0.038 0.000 0.989 72 E CA -0.383 55.976 56.400 -0.068 0.000 0.799 72 E CB 1.891 31.520 29.700 -0.118 0.000 1.088 72 E HN 0.566 nan 8.360 nan 0.000 0.397 73 I N 3.114 123.645 120.570 -0.065 0.000 2.355 73 I HA 0.109 4.281 4.170 0.004 0.000 0.288 73 I C -0.341 175.768 176.117 -0.014 0.000 0.999 73 I CA -0.672 60.592 61.300 -0.059 0.000 1.163 73 I CB 1.184 39.111 38.000 -0.121 0.000 1.316 73 I HN 0.279 nan 8.210 nan 0.000 0.454 74 D N 5.413 125.827 120.400 0.024 0.000 2.545 74 D HA 0.021 4.663 4.640 0.004 0.000 0.227 74 D C 1.602 177.943 176.300 0.069 0.000 1.150 74 D CA 0.118 54.165 54.000 0.078 0.000 1.046 74 D CB 0.611 41.467 40.800 0.093 0.000 1.098 74 D HN 0.623 nan 8.370 nan 0.000 0.502 75 T N -1.690 112.911 114.554 0.077 0.000 2.942 75 T HA -0.140 4.212 4.350 0.004 0.000 0.265 75 T C 1.743 176.598 174.700 0.258 0.000 1.062 75 T CA 0.510 62.670 62.100 0.100 0.000 1.139 75 T CB 0.292 69.239 68.868 0.131 0.000 0.883 75 T HN 0.188 nan 8.240 nan 0.000 0.468 76 K N 1.189 121.730 120.400 0.234 0.000 2.026 76 K HA -0.088 4.234 4.320 0.004 0.000 0.208 76 K C 2.566 179.285 176.600 0.199 0.000 1.048 76 K CA 1.528 57.957 56.287 0.236 0.000 0.929 76 K CB -0.373 32.198 32.500 0.118 0.000 0.713 76 K HN 0.320 nan 8.250 nan 0.000 0.439 77 S N 0.135 115.918 115.700 0.139 0.000 2.370 77 S HA -0.203 4.269 4.470 0.004 0.000 0.226 77 S C 1.609 176.262 174.600 0.089 0.000 1.033 77 S CA 1.497 59.757 58.200 0.100 0.000 1.011 77 S CB -0.542 62.708 63.200 0.083 0.000 0.852 77 S HN 0.444 nan 8.310 nan 0.000 0.457 78 Y N 0.756 121.026 120.300 -0.051 0.000 2.097 78 Y HA -0.229 4.323 4.550 0.004 0.000 0.282 78 Y C 1.931 177.743 175.900 -0.147 0.000 1.152 78 Y CA 1.493 59.488 58.100 -0.174 0.000 1.136 78 Y CB -0.592 37.655 38.460 -0.355 0.000 0.975 78 Y HN 0.289 nan 8.280 nan 0.000 0.498 79 W N 0.762 122.081 121.300 0.032 0.000 2.381 79 W HA -0.138 4.524 4.660 0.003 0.000 0.301 79 W C 2.357 178.829 176.519 -0.078 0.000 1.205 79 W CA 0.826 58.144 57.345 -0.045 0.000 1.285 79 W CB -0.131 29.380 29.460 0.085 0.000 1.133 79 W HN -0.168 nan 8.180 nan 0.000 0.521 80 K N 0.297 120.808 120.400 0.184 0.000 2.103 80 K HA -0.136 4.186 4.320 0.004 0.000 0.207 80 K C 2.068 178.686 176.600 0.030 0.000 1.048 80 K CA 1.525 57.870 56.287 0.097 0.000 0.930 80 K CB -1.041 31.505 32.500 0.077 0.000 0.716 80 K HN 0.184 nan 8.250 nan 0.000 0.444 81 A N 0.668 123.470 122.820 -0.029 0.000 2.015 81 A HA -0.098 4.224 4.320 0.004 0.000 0.219 81 A C 1.741 179.276 177.584 -0.083 0.000 1.163 81 A CA 1.035 53.033 52.037 -0.066 0.000 0.646 81 A CB -0.163 18.777 19.000 -0.101 0.000 0.806 81 A HN 0.106 nan 8.150 nan 0.000 0.448 82 L N -1.120 120.040 121.223 -0.105 0.000 2.591 82 L HA 0.265 4.607 4.340 0.004 0.000 0.228 82 L C 1.642 178.532 176.870 0.032 0.000 1.133 82 L CA 0.871 55.676 54.840 -0.059 0.000 0.880 82 L CB -0.798 41.202 42.059 -0.099 0.000 1.033 82 L HN 0.614 nan 8.230 nan 0.000 0.450 83 G N -0.014 108.811 108.800 0.042 0.000 2.136 83 G HA2 -0.269 3.693 3.960 0.004 0.000 0.242 83 G HA3 -0.269 3.693 3.960 0.004 0.000 0.242 83 G C 0.270 175.215 174.900 0.076 0.000 0.989 83 G CA 0.122 45.253 45.100 0.051 0.000 0.682 83 G HN 0.303 nan 8.290 nan 0.000 0.522 84 I N 1.256 121.900 120.570 0.122 0.000 2.404 84 I HA 0.443 4.615 4.170 0.004 0.000 0.293 84 I C 0.209 176.390 176.117 0.107 0.000 0.992 84 I CA -0.708 60.662 61.300 0.117 0.000 1.149 84 I CB 2.119 40.210 38.000 0.152 0.000 1.315 84 I HN 0.022 nan 8.210 nan 0.000 0.446 85 S N 7.713 123.449 115.700 0.060 0.000 2.415 85 S HA 0.363 4.835 4.470 0.004 0.000 0.313 85 S C -2.116 172.467 174.600 -0.029 0.000 1.067 85 S CA -1.038 57.185 58.200 0.038 0.000 1.099 85 S CB 0.171 63.396 63.200 0.042 0.000 0.991 85 S HN 0.425 nan 8.310 nan 0.000 0.491 86 P HA 0.329 nan 4.420 nan 0.000 0.281 86 P C 0.552 177.611 177.300 -0.402 0.000 1.281 86 P CA -0.768 62.153 63.100 -0.299 0.000 0.811 86 P CB 0.721 32.315 31.700 -0.176 0.000 1.154 87 F N 0.193 119.633 119.950 -0.850 0.000 2.149 87 F HA 0.025 4.555 4.527 0.004 0.000 0.294 87 F C 0.974 176.481 175.800 -0.489 0.000 1.095 87 F CA 1.005 58.499 58.000 -0.844 0.000 1.276 87 F CB -0.675 37.633 39.000 -1.154 0.000 1.023 87 F HN 0.276 nan 8.300 nan 0.000 0.480 88 H N 0.436 119.447 119.070 -0.099 0.000 2.511 88 H HA 0.161 4.719 4.556 0.003 0.000 0.346 88 H C 1.220 176.465 175.328 -0.139 0.000 1.128 88 H CA -0.226 55.764 56.048 -0.097 0.000 1.342 88 H CB 0.773 30.646 29.762 0.186 0.000 1.470 88 H HN 0.048 nan 8.280 nan 0.000 0.546 89 E N 1.692 121.808 120.200 -0.139 0.000 2.047 89 E HA -0.085 4.267 4.350 0.004 0.000 0.191 89 E C 0.349 176.891 176.600 -0.097 0.000 0.987 89 E CA 1.269 57.550 56.400 -0.199 0.000 0.799 89 E CB 0.109 29.566 29.700 -0.405 0.000 0.752 89 E HN 0.784 nan 8.360 nan 0.000 0.449 90 H N -3.366 115.731 119.070 0.045 0.000 2.967 90 H HA 0.651 5.209 4.556 0.003 0.000 0.318 90 H C -1.231 174.013 175.328 -0.141 0.000 1.375 90 H CA -0.828 55.203 56.048 -0.030 0.000 1.132 90 H CB 0.952 30.693 29.762 -0.036 0.000 1.848 90 H HN -0.021 nan 8.280 nan 0.000 0.524 91 A N 1.115 123.851 122.820 -0.142 0.000 2.309 91 A HA 0.410 4.732 4.320 0.004 0.000 0.298 91 A C -0.277 177.258 177.584 -0.082 0.000 1.165 91 A CA -0.562 51.186 52.037 -0.482 0.000 0.821 91 A CB 0.558 19.002 19.000 -0.927 0.000 1.102 91 A HN 0.656 nan 8.150 nan 0.000 0.500 92 E N 1.191 121.422 120.200 0.052 0.000 2.199 92 E HA 0.504 4.856 4.350 0.004 0.000 0.265 92 E C -1.508 175.151 176.600 0.098 0.000 0.882 92 E CA -0.570 55.871 56.400 0.068 0.000 0.759 92 E CB 2.212 31.970 29.700 0.097 0.000 1.148 92 E HN 0.366 nan 8.360 nan 0.000 0.412 93 V N 4.123 124.093 119.914 0.093 0.000 2.349 93 V HA 0.281 4.403 4.120 0.004 0.000 0.284 93 V C -0.519 175.737 176.094 0.270 0.000 1.014 93 V CA -0.741 61.660 62.300 0.167 0.000 0.826 93 V CB 1.497 33.398 31.823 0.131 0.000 1.009 93 V HN 0.398 nan 8.190 nan 0.000 0.431 94 V N 6.785 126.858 119.914 0.264 0.000 2.448 94 V HA 0.733 4.855 4.120 0.004 0.000 0.295 94 V C -0.541 175.778 176.094 0.375 0.000 1.025 94 V CA -0.532 61.916 62.300 0.246 0.000 0.859 94 V CB 1.287 33.203 31.823 0.155 0.000 0.988 94 V HN 0.806 nan 8.190 nan 0.000 0.431 95 F N 1.025 121.049 119.950 0.123 0.000 2.665 95 F HA 0.680 5.208 4.527 0.003 0.000 0.308 95 F C -0.364 175.496 175.800 0.101 0.000 1.112 95 F CA -0.944 57.110 58.000 0.090 0.000 0.972 95 F CB 0.994 40.019 39.000 0.041 0.000 1.295 95 F HN 0.247 nan 8.300 nan 0.000 0.440 96 T N 2.463 117.105 114.554 0.146 0.000 2.851 96 T HA 0.654 5.006 4.350 0.004 0.000 0.298 96 T C -0.048 174.721 174.700 0.116 0.000 0.977 96 T CA 0.256 62.391 62.100 0.057 0.000 1.126 96 T CB 0.802 69.711 68.868 0.068 0.000 0.916 96 T HN 0.936 nan 8.240 nan 0.000 0.529 97 A N 3.551 126.359 122.820 -0.020 0.000 2.365 97 A HA 0.675 4.997 4.320 0.004 0.000 0.318 97 A C 0.549 178.084 177.584 -0.081 0.000 1.091 97 A CA -0.920 51.041 52.037 -0.127 0.000 0.763 97 A CB 0.553 19.193 19.000 -0.600 0.000 1.248 97 A HN 0.831 nan 8.150 nan 0.000 0.442 98 N N 0.897 119.641 118.700 0.073 0.000 2.741 98 N HA -0.187 4.555 4.740 0.004 0.000 0.250 98 N C 0.422 175.939 175.510 0.012 0.000 1.115 98 N CA 1.282 54.342 53.050 0.016 0.000 0.724 98 N CB -0.761 37.634 38.487 -0.153 0.000 1.090 98 N HN 0.966 nan 8.380 nan 0.000 0.558 99 D N -0.744 119.682 120.400 0.042 0.000 2.317 99 D HA -0.008 4.634 4.640 0.004 0.000 0.211 99 D C 0.330 176.647 176.300 0.028 0.000 0.966 99 D CA 0.647 54.663 54.000 0.026 0.000 0.876 99 D CB -0.057 40.763 40.800 0.033 0.000 0.927 99 D HN 0.142 nan 8.370 nan 0.000 0.519 100 S N -0.201 115.522 115.700 0.040 0.000 2.624 100 S HA 0.566 5.038 4.470 0.004 0.000 0.246 100 S C 0.410 175.024 174.600 0.024 0.000 1.072 100 S CA -0.112 58.105 58.200 0.030 0.000 1.045 100 S CB 0.721 63.941 63.200 0.033 0.000 0.851 100 S HN 0.770 nan 8.310 nan 0.000 0.480 101 G N 2.983 111.796 108.800 0.021 0.000 2.663 101 G HA2 -0.093 3.869 3.960 0.004 0.000 0.686 101 G HA3 -0.093 3.869 3.960 0.004 0.000 0.686 101 G C -3.433 171.483 174.900 0.025 0.000 1.288 101 G CA -1.326 43.785 45.100 0.018 0.000 0.836 101 G HN 0.107 nan 8.290 nan 0.000 0.584 102 P HA 0.370 nan 4.420 nan 0.000 0.268 102 P C -0.311 177.011 177.300 0.035 0.000 1.204 102 P CA 0.175 63.304 63.100 0.048 0.000 0.768 102 P CB 0.789 32.526 31.700 0.063 0.000 0.842 103 R N 2.545 123.074 120.500 0.048 0.000 2.888 103 R HA 0.519 4.861 4.340 0.004 0.000 0.264 103 R C 0.212 176.448 176.300 -0.107 0.000 1.045 103 R CA -1.075 54.947 56.100 -0.130 0.000 0.962 103 R CB 1.767 31.829 30.300 -0.396 0.000 1.210 103 R HN 0.486 nan 8.270 nan 0.000 0.479 104 R N 0.811 121.173 120.500 -0.230 0.000 2.393 104 R HA 0.421 4.763 4.340 0.004 0.000 0.310 104 R C -0.925 175.192 176.300 -0.305 0.000 0.968 104 R CA -0.422 55.615 56.100 -0.105 0.000 0.867 104 R CB 1.128 31.403 30.300 -0.041 0.000 1.124 104 R HN 0.444 nan 8.270 nan 0.000 0.450 105 Y N 0.431 120.770 120.300 0.065 0.000 2.350 105 Y HA 0.290 4.842 4.550 0.003 0.000 0.338 105 Y C 0.066 175.924 175.900 -0.070 0.000 0.961 105 Y CA -0.689 57.406 58.100 -0.008 0.000 1.100 105 Y CB 2.457 40.929 38.460 0.020 0.000 1.179 105 Y HN 0.409 nan 8.280 nan 0.000 0.454 106 T N 5.392 119.963 114.554 0.027 0.000 2.788 106 T HA 0.452 4.804 4.350 0.004 0.000 0.296 106 T C -0.428 174.239 174.700 -0.055 0.000 1.009 106 T CA -0.511 61.572 62.100 -0.027 0.000 0.949 106 T CB 0.215 69.061 68.868 -0.036 0.000 0.946 106 T HN 0.254 nan 8.240 nan 0.000 0.453 107 I N 3.460 123.980 120.570 -0.083 0.000 2.315 107 I HA 0.576 4.748 4.170 0.004 0.000 0.291 107 I C 0.487 176.557 176.117 -0.079 0.000 1.006 107 I CA -0.981 60.258 61.300 -0.102 0.000 1.265 107 I CB 0.471 38.397 38.000 -0.122 0.000 1.387 107 I HN 0.632 nan 8.210 nan 0.000 0.475 108 A N 5.602 128.388 122.820 -0.057 0.000 2.337 108 A HA 0.924 5.246 4.320 0.004 0.000 0.329 108 A C -0.421 177.148 177.584 -0.025 0.000 1.146 108 A CA -0.555 51.455 52.037 -0.046 0.000 0.800 108 A CB 1.496 20.477 19.000 -0.032 0.000 1.220 108 A HN 0.796 nan 8.150 nan 0.000 0.472 109 A N 1.974 124.774 122.820 -0.033 0.000 2.343 109 A HA 0.678 5.000 4.320 0.004 0.000 0.308 109 A C -0.967 176.621 177.584 0.008 0.000 1.092 109 A CA -0.414 51.620 52.037 -0.006 0.000 0.751 109 A CB 0.662 19.623 19.000 -0.065 0.000 1.203 109 A HN 0.808 nan 8.150 nan 0.000 0.452 110 L N 3.587 124.855 121.223 0.076 0.000 2.277 110 L HA 0.440 4.782 4.340 0.004 0.000 0.284 110 L C -0.786 176.193 176.870 0.181 0.000 1.028 110 L CA -0.237 54.661 54.840 0.097 0.000 0.835 110 L CB 0.882 42.996 42.059 0.092 0.000 1.215 110 L HN 0.544 nan 8.230 nan 0.000 0.425 111 L N 2.769 124.111 121.223 0.199 0.000 2.275 111 L HA 0.552 4.894 4.340 0.004 0.000 0.288 111 L C 0.015 177.244 176.870 0.598 0.000 1.046 111 L CA -0.097 54.980 54.840 0.395 0.000 0.805 111 L CB 1.585 43.823 42.059 0.298 0.000 1.193 111 L HN 0.601 nan 8.230 nan 0.000 0.426 112 S N 2.703 118.711 115.700 0.513 0.000 2.599 112 S HA 0.441 4.914 4.470 0.004 0.000 0.294 112 S C -1.937 172.612 174.600 -0.085 0.000 1.094 112 S CA -1.067 57.290 58.200 0.261 0.000 0.931 112 S CB 2.351 65.645 63.200 0.157 0.000 1.093 112 S HN 0.361 nan 8.310 nan 0.000 0.488 113 P HA -0.094 nan 4.420 nan 0.000 0.216 113 P C 0.088 177.249 177.300 -0.232 0.000 1.153 113 P CA 1.496 64.137 63.100 -0.765 0.000 0.858 113 P CB 0.050 31.461 31.700 -0.481 0.000 0.789 114 Y N -2.049 118.191 120.300 -0.101 0.000 2.660 114 Y HA 0.465 5.016 4.550 0.003 0.000 0.254 114 Y C 0.635 176.588 175.900 0.088 0.000 1.176 114 Y CA -0.099 57.985 58.100 -0.027 0.000 1.195 114 Y CB 0.605 38.983 38.460 -0.136 0.000 1.190 114 Y HN -0.169 nan 8.280 nan 0.000 0.535 115 S N 0.049 115.930 115.700 0.302 0.000 2.547 115 S HA 0.638 5.110 4.470 0.004 0.000 0.270 115 S C -1.809 172.962 174.600 0.285 0.000 1.150 115 S CA -0.518 57.827 58.200 0.242 0.000 0.850 115 S CB 0.757 64.022 63.200 0.109 0.000 1.118 115 S HN 0.190 nan 8.310 nan 0.000 0.461 116 Y N -0.182 120.158 120.300 0.067 0.000 2.562 116 Y HA 0.855 5.408 4.550 0.005 0.000 0.345 116 Y C -0.758 175.152 175.900 0.017 0.000 1.045 116 Y CA -0.931 57.193 58.100 0.040 0.000 1.028 116 Y CB 1.119 39.581 38.460 0.003 0.000 1.297 116 Y HN 0.437 nan 8.280 nan 0.000 0.463 117 S N 1.133 116.946 115.700 0.189 0.000 2.532 117 S HA 0.716 5.188 4.470 0.004 0.000 0.301 117 S C -0.955 173.750 174.600 0.175 0.000 1.083 117 S CA -0.738 57.526 58.200 0.106 0.000 1.025 117 S CB 1.810 65.049 63.200 0.065 0.000 1.056 117 S HN 0.795 nan 8.310 nan 0.000 0.494 118 T N 1.883 116.516 114.554 0.131 0.000 2.886 118 T HA 0.727 5.079 4.350 0.004 0.000 0.292 118 T C -0.802 173.926 174.700 0.045 0.000 1.012 118 T CA -0.478 61.684 62.100 0.102 0.000 0.982 118 T CB 1.150 70.103 68.868 0.142 0.000 1.018 118 T HN 0.763 nan 8.240 nan 0.000 0.451 119 T N 0.915 115.479 114.554 0.015 0.000 2.916 119 T HA 0.878 5.231 4.350 0.004 0.000 0.292 119 T C -0.767 173.913 174.700 -0.033 0.000 1.055 119 T CA -0.918 61.180 62.100 -0.004 0.000 1.009 119 T CB 1.774 70.641 68.868 -0.002 0.000 1.118 119 T HN 0.866 nan 8.240 nan 0.000 0.497 120 A N 1.438 124.236 122.820 -0.037 0.000 2.374 120 A HA 0.732 5.054 4.320 0.004 0.000 0.305 120 A C -0.877 176.688 177.584 -0.032 0.000 1.053 120 A CA -0.794 51.209 52.037 -0.057 0.000 0.726 120 A CB 1.638 20.583 19.000 -0.092 0.000 1.229 120 A HN 0.889 nan 8.150 nan 0.000 0.431 121 V N 3.097 122.990 119.914 -0.034 0.000 2.357 121 V HA 0.444 4.566 4.120 0.004 0.000 0.284 121 V C -0.403 175.650 176.094 -0.069 0.000 1.018 121 V CA -0.466 61.811 62.300 -0.039 0.000 0.841 121 V CB 1.378 33.180 31.823 -0.035 0.000 0.991 121 V HN 0.649 nan 8.190 nan 0.000 0.437 122 V N 4.647 124.503 119.914 -0.095 0.000 2.417 122 V HA 0.671 4.794 4.120 0.004 0.000 0.291 122 V C 0.282 176.270 176.094 -0.177 0.000 1.024 122 V CA -0.351 61.818 62.300 -0.218 0.000 0.861 122 V CB 1.944 33.648 31.823 -0.198 0.000 0.985 122 V HN 1.002 nan 8.190 nan 0.000 0.436 123 T N 0.907 115.336 114.554 -0.209 0.000 2.887 123 T HA 0.554 4.906 4.350 0.004 0.000 0.288 123 T C -0.418 174.205 174.700 -0.127 0.000 1.021 123 T CA -0.801 61.222 62.100 -0.128 0.000 1.000 123 T CB 2.265 71.083 68.868 -0.083 0.000 1.034 123 T HN 0.451 nan 8.240 nan 0.000 0.467 124 N N 0.000 118.653 118.700 -0.078 0.000 1.763 124 N HA 0.000 4.742 4.740 0.004 0.000 0.220 124 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 124 N CB 0.000 38.465 38.487 -0.038 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667