REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qel_1_A DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESSDSHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.105 177.300 -0.326 0.000 1.155 11 P CA 0.000 62.967 63.100 -0.222 0.000 0.800 11 P CB 0.000 31.565 31.700 -0.224 0.000 0.726 12 L N 1.710 122.741 121.223 -0.319 0.000 2.372 12 L HA 0.648 4.984 4.340 -0.007 0.000 0.273 12 L C -1.065 175.730 176.870 -0.126 0.000 0.989 12 L CA -0.298 54.372 54.840 -0.282 0.000 0.841 12 L CB 1.474 43.292 42.059 -0.402 0.000 1.225 12 L HN -0.111 nan 8.230 nan 0.000 0.414 13 M N 4.902 124.448 119.600 -0.089 0.000 2.395 13 M HA 0.492 4.968 4.480 -0.007 0.000 0.307 13 M C -1.336 174.927 176.300 -0.063 0.000 1.091 13 M CA -0.769 54.490 55.300 -0.069 0.000 0.919 13 M CB 2.485 35.046 32.600 -0.066 0.000 1.662 13 M HN 0.206 nan 8.290 nan 0.000 0.440 14 V N 3.493 123.370 119.914 -0.061 0.000 2.407 14 V HA 0.429 4.545 4.120 -0.007 0.000 0.291 14 V C -0.481 175.569 176.094 -0.073 0.000 1.018 14 V CA -0.783 61.477 62.300 -0.067 0.000 0.842 14 V CB 1.814 33.597 31.823 -0.067 0.000 0.996 14 V HN 0.754 nan 8.190 nan 0.000 0.426 15 K N 3.473 123.830 120.400 -0.072 0.000 2.244 15 K HA 0.797 5.113 4.320 -0.007 0.000 0.260 15 K C -1.262 175.287 176.600 -0.085 0.000 0.951 15 K CA -0.642 55.602 56.287 -0.071 0.000 0.826 15 K CB 2.421 34.888 32.500 -0.056 0.000 1.108 15 K HN 0.486 nan 8.250 nan 0.000 0.433 16 V N 4.674 124.525 119.914 -0.106 0.000 2.483 16 V HA 0.404 4.520 4.120 -0.007 0.000 0.297 16 V C -0.488 175.525 176.094 -0.134 0.000 1.027 16 V CA -0.970 61.245 62.300 -0.143 0.000 0.855 16 V CB 1.230 32.918 31.823 -0.225 0.000 0.995 16 V HN 0.611 nan 8.190 nan 0.000 0.424 17 L N 3.439 124.606 121.223 -0.093 0.000 2.309 17 L HA 0.609 4.945 4.340 -0.007 0.000 0.282 17 L C -0.311 176.535 176.870 -0.040 0.000 1.036 17 L CA -0.435 54.373 54.840 -0.054 0.000 0.806 17 L CB 1.759 43.815 42.059 -0.004 0.000 1.220 17 L HN 0.569 nan 8.230 nan 0.000 0.429 18 D N 1.948 122.343 120.400 -0.007 0.000 2.373 18 D HA 0.325 4.961 4.640 -0.007 0.000 0.227 18 D C 0.427 176.840 176.300 0.189 0.000 1.091 18 D CA -0.315 53.751 54.000 0.110 0.000 0.840 18 D CB 2.129 42.998 40.800 0.115 0.000 1.060 18 D HN 0.607 nan 8.370 nan 0.000 0.502 19 A N 3.316 126.286 122.820 0.250 0.000 2.208 19 A HA 0.068 4.384 4.320 -0.007 0.000 0.209 19 A C 1.801 179.497 177.584 0.186 0.000 1.161 19 A CA 0.283 52.430 52.037 0.182 0.000 0.782 19 A CB 0.201 19.294 19.000 0.156 0.000 0.816 19 A HN 0.480 nan 8.150 nan 0.000 0.477 20 V N -0.547 119.536 119.914 0.282 0.000 2.500 20 V HA -0.043 4.073 4.120 -0.007 0.000 0.243 20 V C 2.274 178.481 176.094 0.189 0.000 1.039 20 V CA 1.510 63.947 62.300 0.229 0.000 1.053 20 V CB -0.524 31.487 31.823 0.313 0.000 0.695 20 V HN 0.498 nan 8.190 nan 0.000 0.463 21 R N -0.019 120.610 120.500 0.214 0.000 2.334 21 R HA 0.286 4.622 4.340 -0.007 0.000 0.212 21 R C 1.329 177.694 176.300 0.108 0.000 0.897 21 R CA 0.611 56.801 56.100 0.150 0.000 1.056 21 R CB 0.508 30.902 30.300 0.158 0.000 1.046 21 R HN 0.535 nan 8.270 nan 0.000 0.513 22 G N 2.262 111.128 108.800 0.109 0.000 2.333 22 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.296 22 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.296 22 G C -0.164 174.772 174.900 0.059 0.000 1.059 22 G CA 0.625 45.770 45.100 0.075 0.000 1.050 22 G HN 0.436 nan 8.290 nan 0.000 0.508 23 S N -1.399 114.338 115.700 0.062 0.000 2.638 23 S HA 0.882 5.348 4.470 -0.007 0.000 0.274 23 S C -3.045 171.569 174.600 0.024 0.000 1.157 23 S CA -1.249 56.977 58.200 0.043 0.000 0.826 23 S CB 2.910 66.141 63.200 0.052 0.000 1.139 23 S HN 0.275 nan 8.310 nan 0.000 0.474 24 P HA 0.300 nan 4.420 nan 0.000 0.271 24 P C -0.588 176.696 177.300 -0.027 0.000 1.216 24 P CA -0.021 63.066 63.100 -0.022 0.000 0.776 24 P CB 0.241 31.928 31.700 -0.022 0.000 0.881 25 A N 5.084 127.831 122.820 -0.121 0.000 2.545 25 A HA 0.272 4.588 4.320 -0.007 0.000 0.297 25 A C 0.717 178.250 177.584 -0.086 0.000 1.340 25 A CA -0.438 51.464 52.037 -0.225 0.000 1.016 25 A CB -1.333 17.230 19.000 -0.728 0.000 1.122 25 A HN 0.454 nan 8.150 nan 0.000 0.537 26 I N 1.075 121.676 120.570 0.052 0.000 2.519 26 I HA 0.122 4.288 4.170 -0.007 0.000 0.287 26 I C 0.744 176.892 176.117 0.052 0.000 1.047 26 I CA -0.426 60.892 61.300 0.029 0.000 1.381 26 I CB 0.284 38.300 38.000 0.026 0.000 1.417 26 I HN 0.794 nan 8.210 nan 0.000 0.540 27 N N 2.074 120.777 118.700 0.005 0.000 2.714 27 N HA -0.136 4.600 4.740 -0.007 0.000 0.253 27 N C -0.871 174.649 175.510 0.017 0.000 1.024 27 N CA -0.189 52.861 53.050 0.000 0.000 0.726 27 N CB -0.545 37.942 38.487 -0.000 0.000 0.908 27 N HN 0.332 nan 8.380 nan 0.000 0.542 28 V N 0.481 120.382 119.914 -0.021 0.000 2.567 28 V HA 0.647 4.763 4.120 -0.007 0.000 0.289 28 V C 0.788 176.827 176.094 -0.091 0.000 1.049 28 V CA -0.611 61.660 62.300 -0.049 0.000 0.969 28 V CB 1.693 33.420 31.823 -0.161 0.000 0.995 28 V HN 0.334 nan 8.190 nan 0.000 0.471 29 A N 4.194 126.957 122.820 -0.095 0.000 2.331 29 A HA 0.706 5.022 4.320 -0.007 0.000 0.283 29 A C -0.524 176.887 177.584 -0.288 0.000 1.142 29 A CA -0.348 51.572 52.037 -0.195 0.000 0.812 29 A CB 0.710 19.631 19.000 -0.131 0.000 1.074 29 A HN 0.711 nan 8.150 nan 0.000 0.497 30 V N 3.759 123.425 119.914 -0.413 0.000 2.483 30 V HA 0.348 4.464 4.120 -0.007 0.000 0.297 30 V C -0.879 174.933 176.094 -0.471 0.000 1.027 30 V CA -0.426 61.677 62.300 -0.329 0.000 0.855 30 V CB 1.229 32.948 31.823 -0.172 0.000 0.995 30 V HN 0.989 nan 8.190 nan 0.000 0.424 31 H N 2.417 121.445 119.070 -0.069 0.000 2.505 31 H HA 0.689 5.241 4.556 -0.006 0.000 0.338 31 H C -0.701 174.488 175.328 -0.232 0.000 1.057 31 H CA -0.687 55.251 56.048 -0.184 0.000 1.202 31 H CB 2.059 31.718 29.762 -0.171 0.000 1.466 31 H HN 0.460 nan 8.280 nan 0.000 0.499 32 V N 4.837 124.643 119.914 -0.180 0.000 2.417 32 V HA 0.343 4.459 4.120 -0.007 0.000 0.291 32 V C -0.688 175.308 176.094 -0.163 0.000 1.024 32 V CA -0.649 61.632 62.300 -0.030 0.000 0.861 32 V CB 0.430 32.362 31.823 0.182 0.000 0.985 32 V HN 0.535 nan 8.190 nan 0.000 0.436 33 F N 2.939 122.965 119.950 0.128 0.000 2.538 33 F HA 0.711 5.234 4.527 -0.007 0.000 0.325 33 F C 0.249 176.176 175.800 0.212 0.000 1.066 33 F CA -0.856 57.265 58.000 0.201 0.000 0.946 33 F CB 1.758 40.848 39.000 0.150 0.000 1.199 33 F HN 0.292 nan 8.300 nan 0.000 0.473 34 R N 1.674 122.417 120.500 0.405 0.000 2.637 34 R HA 0.381 4.717 4.340 -0.007 0.000 0.291 34 R C -0.733 175.586 176.300 0.032 0.000 0.963 34 R CA -0.862 55.200 56.100 -0.062 0.000 0.901 34 R CB 1.523 31.757 30.300 -0.111 0.000 1.160 34 R HN 0.682 nan 8.270 nan 0.000 0.457 35 K N 1.784 122.003 120.400 -0.301 0.000 2.270 35 K HA 0.302 4.618 4.320 -0.007 0.000 0.276 35 K C -0.846 175.529 176.600 -0.374 0.000 1.023 35 K CA -0.081 55.847 56.287 -0.599 0.000 0.955 35 K CB 1.265 33.313 32.500 -0.752 0.000 0.975 35 K HN 0.652 nan 8.250 nan 0.000 0.471 36 A N 2.021 124.636 122.820 -0.342 0.000 2.311 36 A HA 0.528 4.844 4.320 -0.007 0.000 0.334 36 A C 0.646 178.106 177.584 -0.205 0.000 1.139 36 A CA -0.176 51.735 52.037 -0.210 0.000 0.830 36 A CB 1.305 20.218 19.000 -0.146 0.000 1.234 36 A HN 0.837 nan 8.150 nan 0.000 0.483 37 A N 0.480 123.214 122.820 -0.144 0.000 2.234 37 A HA -0.068 4.248 4.320 -0.007 0.000 0.216 37 A C 0.955 178.466 177.584 -0.121 0.000 1.167 37 A CA 1.732 53.695 52.037 -0.123 0.000 0.698 37 A CB -0.472 18.476 19.000 -0.087 0.000 0.779 37 A HN 0.808 nan 8.150 nan 0.000 0.475 38 D N -1.731 118.590 120.400 -0.133 0.000 2.463 38 D HA 0.155 4.791 4.640 -0.007 0.000 0.224 38 D C -0.659 175.539 176.300 -0.171 0.000 1.174 38 D CA 0.257 54.181 54.000 -0.125 0.000 0.829 38 D CB -0.554 40.190 40.800 -0.095 0.000 0.993 38 D HN 0.268 nan 8.370 nan 0.000 0.497 39 D N 0.623 120.881 120.400 -0.237 0.000 2.772 39 D HA -0.158 4.478 4.640 -0.007 0.000 0.233 39 D C -0.147 175.894 176.300 -0.433 0.000 1.143 39 D CA 1.557 55.355 54.000 -0.337 0.000 0.700 39 D CB -1.450 39.200 40.800 -0.250 0.000 1.076 39 D HN 0.571 nan 8.370 nan 0.000 0.430 40 T N -4.124 110.181 114.554 -0.415 0.000 2.938 40 T HA 0.644 4.990 4.350 -0.007 0.000 0.285 40 T C -0.405 173.990 174.700 -0.507 0.000 1.028 40 T CA -0.967 60.883 62.100 -0.417 0.000 1.005 40 T CB 1.196 69.963 68.868 -0.169 0.000 1.157 40 T HN 0.209 nan 8.240 nan 0.000 0.550 41 W N 1.040 122.292 121.300 -0.081 0.000 2.288 41 W HA 0.478 5.134 4.660 -0.007 0.000 0.325 41 W C 0.142 176.741 176.519 0.134 0.000 1.019 41 W CA -0.684 56.636 57.345 -0.041 0.000 1.403 41 W CB 0.545 29.828 29.460 -0.295 0.000 1.226 41 W HN 0.642 nan 8.180 nan 0.000 0.391 42 E N 4.386 124.816 120.200 0.384 0.000 2.200 42 E HA 0.213 4.559 4.350 -0.007 0.000 0.283 42 E C -2.015 174.842 176.600 0.428 0.000 1.015 42 E CA -1.977 54.620 56.400 0.327 0.000 0.819 42 E CB 0.898 30.703 29.700 0.175 0.000 1.081 42 E HN -0.046 nan 8.360 nan 0.000 0.397 43 P HA -0.127 nan 4.420 nan 0.000 0.266 43 P C -0.815 176.572 177.300 0.145 0.000 1.186 43 P CA 0.641 63.772 63.100 0.051 0.000 0.767 43 P CB 0.420 32.118 31.700 -0.003 0.000 0.820 44 F N 1.746 121.649 119.950 -0.078 0.000 2.212 44 F HA 0.527 5.050 4.527 -0.007 0.000 0.262 44 F C -0.235 175.577 175.800 0.020 0.000 0.906 44 F CA 0.381 58.404 58.000 0.038 0.000 1.127 44 F CB 0.274 39.366 39.000 0.153 0.000 1.178 44 F HN 0.320 nan 8.300 nan 0.000 0.779 45 A N 0.173 123.112 122.820 0.198 0.000 2.422 45 A HA 0.633 4.949 4.320 -0.007 0.000 0.302 45 A C -1.217 176.381 177.584 0.023 0.000 1.041 45 A CA -0.173 51.929 52.037 0.108 0.000 0.708 45 A CB 1.216 20.360 19.000 0.239 0.000 1.257 45 A HN 0.153 nan 8.150 nan 0.000 0.414 46 S N 1.314 117.015 115.700 0.001 0.000 2.519 46 S HA 0.834 5.300 4.470 -0.007 0.000 0.309 46 S C -0.221 174.349 174.600 -0.051 0.000 1.100 46 S CA 0.236 58.431 58.200 -0.008 0.000 1.059 46 S CB 1.095 64.310 63.200 0.026 0.000 1.008 46 S HN 2.226 nan 8.310 nan 0.000 0.478 47 G N 3.485 112.211 108.800 -0.123 0.000 2.733 47 G HA2 0.421 4.377 3.960 -0.007 0.000 0.297 47 G HA3 0.421 4.377 3.960 -0.007 0.000 0.297 47 G C -1.832 172.971 174.900 -0.162 0.000 1.452 47 G CA -0.817 44.216 45.100 -0.111 0.000 0.940 47 G HN 0.684 nan 8.290 nan 0.000 0.547 48 K N 0.692 121.027 120.400 -0.108 0.000 2.110 48 K HA 0.588 4.904 4.320 -0.007 0.000 0.263 48 K C 0.666 177.218 176.600 -0.080 0.000 0.975 48 K CA -0.573 55.655 56.287 -0.099 0.000 0.895 48 K CB 1.559 34.022 32.500 -0.062 0.000 1.060 48 K HN 0.690 nan 8.250 nan 0.000 0.448 49 T N -1.345 113.160 114.554 -0.081 0.000 2.919 49 T HA 0.367 4.713 4.350 -0.007 0.000 0.302 49 T C 0.276 174.947 174.700 -0.050 0.000 1.031 49 T CA -0.694 61.363 62.100 -0.072 0.000 1.127 49 T CB 0.999 69.813 68.868 -0.090 0.000 0.952 49 T HN 0.629 nan 8.240 nan 0.000 0.540 50 S N 0.336 116.010 115.700 -0.044 0.000 2.542 50 S HA 0.747 5.213 4.470 -0.007 0.000 0.293 50 S C -0.047 174.536 174.600 -0.029 0.000 1.089 50 S CA -0.524 57.657 58.200 -0.032 0.000 0.961 50 S CB 1.115 64.298 63.200 -0.029 0.000 1.062 50 S HN 1.259 nan 8.310 nan 0.000 0.483 51 E N 0.337 120.525 120.200 -0.021 0.000 2.683 51 E HA 0.681 5.027 4.350 -0.007 0.000 0.224 51 E C -0.342 176.250 176.600 -0.014 0.000 1.046 51 E CA -0.286 56.103 56.400 -0.018 0.000 0.811 51 E CB 0.278 29.971 29.700 -0.013 0.000 1.296 51 E HN 1.478 nan 8.360 nan 0.000 0.421 52 S N 0.657 116.348 115.700 -0.016 0.000 2.498 52 S HA 0.915 5.381 4.470 -0.007 0.000 0.317 52 S C 0.936 175.527 174.600 -0.014 0.000 1.090 52 S CA 0.356 58.548 58.200 -0.013 0.000 1.089 52 S CB 0.002 63.194 63.200 -0.013 0.000 0.997 52 S HN 2.131 nan 8.310 nan 0.000 0.470 53 S N 0.742 116.435 115.700 -0.011 0.000 3.514 53 S HA 0.142 4.607 4.470 -0.007 0.000 0.634 53 S C 0.903 175.496 174.600 -0.012 0.000 2.489 53 S CA 1.419 59.612 58.200 -0.011 0.000 2.771 53 S CB -1.641 61.551 63.200 -0.012 0.000 0.328 53 S HN 2.097 nan 8.310 nan 0.000 1.714 54 D N 0.194 120.586 120.400 -0.013 0.000 2.325 54 D HA 0.647 5.283 4.640 -0.007 0.000 0.234 54 D C 0.914 177.203 176.300 -0.018 0.000 1.122 54 D CA 1.519 55.511 54.000 -0.014 0.000 0.850 54 D CB -0.942 39.851 40.800 -0.012 0.000 0.921 54 D HN 1.916 nan 8.370 nan 0.000 0.513 55 S N -0.234 115.454 115.700 -0.020 0.000 2.494 55 S HA 0.496 4.962 4.470 -0.007 0.000 0.312 55 S C 0.868 175.451 174.600 -0.028 0.000 1.121 55 S CA 0.300 58.485 58.200 -0.025 0.000 1.068 55 S CB -1.078 62.106 63.200 -0.026 0.000 1.141 55 S HN 0.936 nan 8.310 nan 0.000 0.527 56 H N 1.695 120.747 119.070 -0.031 0.000 2.537 56 H HA 0.632 5.184 4.556 -0.007 0.000 0.295 56 H C 0.971 176.270 175.328 -0.047 0.000 1.054 56 H CA 0.149 56.176 56.048 -0.035 0.000 1.156 56 H CB 0.195 29.939 29.762 -0.030 0.000 1.468 56 H HN 0.902 nan 8.280 nan 0.000 0.551 57 G N -1.641 107.130 108.800 -0.049 0.000 3.247 57 G HA2 0.651 4.607 3.960 -0.007 0.000 0.199 57 G HA3 0.651 4.607 3.960 -0.007 0.000 0.199 57 G C -0.597 174.268 174.900 -0.058 0.000 1.172 57 G CA 0.179 45.244 45.100 -0.060 0.000 0.844 57 G HN 1.110 nan 8.290 nan 0.000 0.619 58 L N -0.374 120.812 121.223 -0.061 0.000 2.356 58 L HA 0.966 5.302 4.340 -0.007 0.000 0.277 58 L C 0.585 177.426 176.870 -0.048 0.000 0.996 58 L CA -0.246 54.559 54.840 -0.058 0.000 0.822 58 L CB 0.636 42.652 42.059 -0.072 0.000 1.256 58 L HN 1.365 nan 8.230 nan 0.000 0.413 59 T N 1.359 115.888 114.554 -0.041 0.000 2.891 59 T HA 0.677 5.023 4.350 -0.007 0.000 0.315 59 T C 0.558 175.243 174.700 -0.025 0.000 1.054 59 T CA 0.141 62.220 62.100 -0.034 0.000 0.958 59 T CB -0.628 68.222 68.868 -0.031 0.000 1.008 59 T HN 1.728 nan 8.240 nan 0.000 0.521 60 T N 1.148 115.690 114.554 -0.020 0.000 2.743 60 T HA 0.628 4.974 4.350 -0.007 0.000 0.293 60 T C 1.118 175.823 174.700 0.008 0.000 0.945 60 T CA 0.177 62.282 62.100 0.008 0.000 1.030 60 T CB 0.115 69.010 68.868 0.045 0.000 0.912 60 T HN 0.652 nan 8.240 nan 0.000 0.483 61 E N 2.082 122.291 120.200 0.015 0.000 2.140 61 E HA 0.390 4.736 4.350 -0.007 0.000 0.191 61 E C 1.157 177.779 176.600 0.036 0.000 0.973 61 E CA 0.907 57.314 56.400 0.010 0.000 0.829 61 E CB -1.062 28.636 29.700 -0.003 0.000 0.781 61 E HN 1.124 nan 8.360 nan 0.000 0.466 62 E N 0.318 120.553 120.200 0.058 0.000 2.436 62 E HA 0.436 4.782 4.350 -0.007 0.000 0.262 62 E C 0.331 177.062 176.600 0.217 0.000 1.063 62 E CA 0.252 56.697 56.400 0.075 0.000 0.944 62 E CB -0.527 29.122 29.700 -0.085 0.000 0.950 62 E HN 0.962 nan 8.360 nan 0.000 0.444 63 E N 1.130 121.457 120.200 0.211 0.000 2.259 63 E HA 0.520 4.866 4.350 -0.007 0.000 0.281 63 E C -0.997 175.902 176.600 0.498 0.000 1.027 63 E CA -0.657 55.911 56.400 0.279 0.000 0.838 63 E CB 0.563 30.365 29.700 0.171 0.000 1.066 63 E HN 0.483 nan 8.360 nan 0.000 0.401 64 F N 2.254 122.327 119.950 0.204 0.000 2.411 64 F HA 0.378 4.902 4.527 -0.005 0.000 0.355 64 F C 0.659 176.571 175.800 0.186 0.000 1.117 64 F CA -1.019 57.082 58.000 0.169 0.000 1.139 64 F CB 1.333 40.364 39.000 0.051 0.000 1.120 64 F HN 0.465 nan 8.300 nan 0.000 0.493 65 V N 1.373 121.409 119.914 0.202 0.000 2.966 65 V HA 0.486 4.602 4.120 -0.007 0.000 0.317 65 V C 0.064 176.226 176.094 0.114 0.000 1.070 65 V CA -1.254 61.141 62.300 0.158 0.000 1.008 65 V CB 1.375 33.281 31.823 0.139 0.000 1.070 65 V HN 0.687 nan 8.190 nan 0.000 0.457 66 E N 0.520 120.776 120.200 0.093 0.000 2.452 66 E HA 0.463 4.809 4.350 -0.007 0.000 0.261 66 E C 0.234 176.825 176.600 -0.015 0.000 0.987 66 E CA 1.076 57.514 56.400 0.063 0.000 0.926 66 E CB 0.233 29.963 29.700 0.050 0.000 0.934 66 E HN 1.298 nan 8.360 nan 0.000 0.452 67 G N 2.886 111.650 108.800 -0.061 0.000 2.341 67 G HA2 0.131 4.087 3.960 -0.007 0.000 0.293 67 G HA3 0.131 4.087 3.960 -0.007 0.000 0.293 67 G C -1.319 173.390 174.900 -0.317 0.000 1.298 67 G CA -0.952 44.005 45.100 -0.237 0.000 0.868 67 G HN 0.499 nan 8.290 nan 0.000 0.540 68 I N 0.739 121.046 120.570 -0.439 0.000 2.336 68 I HA 0.473 4.639 4.170 -0.007 0.000 0.292 68 I C -0.814 174.991 176.117 -0.521 0.000 0.991 68 I CA -0.660 60.430 61.300 -0.350 0.000 1.227 68 I CB 1.274 39.174 38.000 -0.166 0.000 1.366 68 I HN 0.392 nan 8.210 nan 0.000 0.466 69 Y N 4.627 124.641 120.300 -0.477 0.000 2.468 69 Y HA 0.468 5.015 4.550 -0.005 0.000 0.342 69 Y C 0.003 175.736 175.900 -0.279 0.000 1.021 69 Y CA -0.932 56.910 58.100 -0.429 0.000 1.079 69 Y CB 1.679 39.655 38.460 -0.807 0.000 1.226 69 Y HN 0.390 nan 8.280 nan 0.000 0.460 70 K N 2.070 122.416 120.400 -0.090 0.000 2.394 70 K HA 0.671 4.987 4.320 -0.007 0.000 0.260 70 K C -1.990 174.629 176.600 0.033 0.000 0.967 70 K CA -0.522 55.609 56.287 -0.261 0.000 0.855 70 K CB 0.996 32.837 32.500 -1.099 0.000 1.101 70 K HN 0.539 nan 8.250 nan 0.000 0.433 71 V N 4.407 124.380 119.914 0.099 0.000 2.350 71 V HA 0.262 4.378 4.120 -0.007 0.000 0.276 71 V C -0.429 175.680 176.094 0.026 0.000 1.028 71 V CA -0.593 61.766 62.300 0.099 0.000 0.860 71 V CB 1.183 33.075 31.823 0.116 0.000 0.990 71 V HN 0.817 nan 8.190 nan 0.000 0.453 72 E N 5.002 125.226 120.200 0.039 0.000 2.145 72 E HA 0.525 4.871 4.350 -0.007 0.000 0.270 72 E C -1.038 175.548 176.600 -0.023 0.000 0.906 72 E CA -0.488 55.899 56.400 -0.021 0.000 0.761 72 E CB 2.115 31.805 29.700 -0.016 0.000 1.116 72 E HN 0.581 nan 8.360 nan 0.000 0.408 73 I N 2.307 122.840 120.570 -0.063 0.000 2.321 73 I HA 0.094 4.260 4.170 -0.007 0.000 0.291 73 I C 0.107 176.208 176.117 -0.028 0.000 0.998 73 I CA -0.641 60.608 61.300 -0.085 0.000 1.227 73 I CB 1.016 38.927 38.000 -0.149 0.000 1.368 73 I HN 0.368 nan 8.210 nan 0.000 0.466 74 D N 4.996 125.395 120.400 -0.001 0.000 2.508 74 D HA 0.020 4.656 4.640 -0.007 0.000 0.224 74 D C 1.386 177.708 176.300 0.036 0.000 1.171 74 D CA -0.141 53.897 54.000 0.062 0.000 1.006 74 D CB 0.670 41.522 40.800 0.087 0.000 1.073 74 D HN 0.687 nan 8.370 nan 0.000 0.513 75 T N 0.240 114.821 114.554 0.045 0.000 2.985 75 T HA -0.098 4.248 4.350 -0.007 0.000 0.266 75 T C 1.744 176.554 174.700 0.184 0.000 1.076 75 T CA 0.576 62.705 62.100 0.049 0.000 1.135 75 T CB 0.066 68.987 68.868 0.088 0.000 0.890 75 T HN 0.250 nan 8.240 nan 0.000 0.480 76 K N 1.069 121.587 120.400 0.197 0.000 2.026 76 K HA -0.070 4.246 4.320 -0.007 0.000 0.208 76 K C 2.619 179.318 176.600 0.165 0.000 1.048 76 K CA 1.380 57.794 56.287 0.213 0.000 0.929 76 K CB -0.319 32.266 32.500 0.141 0.000 0.713 76 K HN 0.326 nan 8.250 nan 0.000 0.439 77 S N 0.309 116.075 115.700 0.110 0.000 2.359 77 S HA -0.220 4.246 4.470 -0.007 0.000 0.223 77 S C 1.626 176.245 174.600 0.032 0.000 1.039 77 S CA 1.632 59.873 58.200 0.069 0.000 1.042 77 S CB -0.607 62.628 63.200 0.058 0.000 0.915 77 S HN 0.404 nan 8.310 nan 0.000 0.439 78 Y N 0.709 120.933 120.300 -0.126 0.000 2.069 78 Y HA -0.291 4.256 4.550 -0.006 0.000 0.278 78 Y C 1.969 177.702 175.900 -0.278 0.000 1.175 78 Y CA 1.849 59.774 58.100 -0.291 0.000 1.134 78 Y CB -0.500 37.648 38.460 -0.519 0.000 0.965 78 Y HN 0.340 nan 8.280 nan 0.000 0.498 79 W N 0.124 121.508 121.300 0.139 0.000 2.476 79 W HA -0.068 4.587 4.660 -0.007 0.000 0.281 79 W C 2.254 178.777 176.519 0.008 0.000 1.230 79 W CA 0.407 57.798 57.345 0.077 0.000 1.287 79 W CB -0.055 29.496 29.460 0.152 0.000 1.108 79 W HN -0.196 nan 8.180 nan 0.000 0.567 80 K N 0.387 120.909 120.400 0.203 0.000 2.148 80 K HA -0.068 4.248 4.320 -0.007 0.000 0.204 80 K C 2.039 178.665 176.600 0.044 0.000 1.050 80 K CA 1.335 57.690 56.287 0.114 0.000 0.942 80 K CB -0.743 31.809 32.500 0.087 0.000 0.724 80 K HN 0.165 nan 8.250 nan 0.000 0.446 81 A N 0.794 123.597 122.820 -0.027 0.000 2.119 81 A HA -0.017 4.299 4.320 -0.007 0.000 0.217 81 A C 1.792 179.324 177.584 -0.087 0.000 1.153 81 A CA 0.784 52.772 52.037 -0.083 0.000 0.692 81 A CB -0.263 18.641 19.000 -0.160 0.000 0.799 81 A HN 0.182 nan 8.150 nan 0.000 0.458 82 L N -1.224 119.965 121.223 -0.057 0.000 2.700 82 L HA 0.295 4.631 4.340 -0.007 0.000 0.234 82 L C 1.426 178.343 176.870 0.077 0.000 1.156 82 L CA 0.394 55.239 54.840 0.009 0.000 0.946 82 L CB 0.009 42.103 42.059 0.058 0.000 1.216 82 L HN 0.478 nan 8.230 nan 0.000 0.493 83 G N 1.050 109.893 108.800 0.071 0.000 2.153 83 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.252 83 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.252 83 G C 0.081 175.040 174.900 0.099 0.000 0.994 83 G CA 0.011 45.154 45.100 0.072 0.000 0.698 83 G HN 0.329 nan 8.290 nan 0.000 0.521 84 I N 0.972 121.632 120.570 0.151 0.000 2.377 84 I HA 0.424 4.590 4.170 -0.007 0.000 0.293 84 I C 0.542 176.754 176.117 0.158 0.000 0.987 84 I CA -0.575 60.818 61.300 0.154 0.000 1.185 84 I CB 1.971 40.080 38.000 0.182 0.000 1.341 84 I HN 0.083 nan 8.210 nan 0.000 0.455 85 S N 8.133 123.904 115.700 0.117 0.000 2.400 85 S HA 0.392 4.858 4.470 -0.007 0.000 0.295 85 S C -2.061 172.574 174.600 0.058 0.000 1.113 85 S CA -1.267 56.990 58.200 0.094 0.000 1.064 85 S CB 0.213 63.461 63.200 0.080 0.000 0.990 85 S HN 0.365 nan 8.310 nan 0.000 0.502 86 P HA 0.266 nan 4.420 nan 0.000 0.281 86 P C 0.576 177.675 177.300 -0.336 0.000 1.281 86 P CA -0.707 62.308 63.100 -0.143 0.000 0.811 86 P CB 0.566 32.288 31.700 0.037 0.000 1.154 87 F N 0.424 119.851 119.950 -0.870 0.000 2.098 87 F HA -0.030 4.493 4.527 -0.007 0.000 0.294 87 F C 1.020 176.550 175.800 -0.450 0.000 1.107 87 F CA 1.213 58.700 58.000 -0.854 0.000 1.234 87 F CB -0.867 37.421 39.000 -1.188 0.000 1.002 87 F HN 0.289 nan 8.300 nan 0.000 0.472 88 H N 0.326 119.316 119.070 -0.132 0.000 2.562 88 H HA 0.147 4.699 4.556 -0.006 0.000 0.352 88 H C 1.231 176.471 175.328 -0.145 0.000 1.125 88 H CA -0.161 55.809 56.048 -0.131 0.000 1.379 88 H CB 0.664 30.513 29.762 0.145 0.000 1.464 88 H HN 0.051 nan 8.280 nan 0.000 0.563 89 E N 1.613 121.733 120.200 -0.134 0.000 2.152 89 E HA -0.068 4.278 4.350 -0.007 0.000 0.192 89 E C 0.463 177.030 176.600 -0.056 0.000 0.983 89 E CA 1.109 57.419 56.400 -0.149 0.000 0.818 89 E CB 0.162 29.704 29.700 -0.263 0.000 0.758 89 E HN 0.796 nan 8.360 nan 0.000 0.467 90 H N -3.271 115.846 119.070 0.078 0.000 2.865 90 H HA 0.640 5.192 4.556 -0.007 0.000 0.265 90 H C -1.382 173.870 175.328 -0.126 0.000 1.477 90 H CA -0.801 55.245 56.048 -0.003 0.000 1.157 90 H CB 0.832 30.588 29.762 -0.009 0.000 1.858 90 H HN -0.080 nan 8.280 nan 0.000 0.594 91 A N 1.126 123.924 122.820 -0.036 0.000 2.353 91 A HA 0.537 4.853 4.320 -0.007 0.000 0.299 91 A C -0.913 176.612 177.584 -0.098 0.000 1.089 91 A CA -0.566 51.212 52.037 -0.432 0.000 0.736 91 A CB 1.504 19.923 19.000 -0.968 0.000 1.195 91 A HN 0.673 nan 8.150 nan 0.000 0.447 92 E N 0.838 121.060 120.200 0.037 0.000 2.256 92 E HA 0.707 5.053 4.350 -0.007 0.000 0.267 92 E C -1.190 175.444 176.600 0.057 0.000 0.892 92 E CA -0.878 55.530 56.400 0.013 0.000 0.775 92 E CB 1.911 31.593 29.700 -0.029 0.000 1.207 92 E HN 0.270 nan 8.360 nan 0.000 0.420 93 V N 2.215 122.162 119.914 0.054 0.000 2.448 93 V HA 0.493 4.609 4.120 -0.007 0.000 0.295 93 V C -0.695 175.506 176.094 0.178 0.000 1.025 93 V CA -0.923 61.446 62.300 0.115 0.000 0.859 93 V CB 1.592 33.460 31.823 0.075 0.000 0.988 93 V HN 0.667 nan 8.190 nan 0.000 0.431 94 V N 6.165 126.196 119.914 0.195 0.000 2.495 94 V HA 0.749 4.865 4.120 -0.007 0.000 0.298 94 V C -0.541 175.761 176.094 0.347 0.000 1.031 94 V CA -0.511 61.910 62.300 0.202 0.000 0.871 94 V CB 1.320 33.212 31.823 0.116 0.000 0.988 94 V HN 0.865 nan 8.190 nan 0.000 0.432 95 F N 0.813 120.807 119.950 0.074 0.000 2.678 95 F HA 0.673 5.196 4.527 -0.006 0.000 0.308 95 F C -0.422 175.423 175.800 0.075 0.000 1.118 95 F CA -0.849 57.184 58.000 0.055 0.000 0.959 95 F CB 1.334 40.334 39.000 0.001 0.000 1.305 95 F HN 0.270 nan 8.300 nan 0.000 0.443 96 T N 2.464 117.064 114.554 0.078 0.000 2.749 96 T HA 0.664 5.010 4.350 -0.007 0.000 0.295 96 T C 0.057 174.827 174.700 0.116 0.000 0.936 96 T CA -0.078 62.030 62.100 0.012 0.000 1.060 96 T CB 0.858 69.761 68.868 0.059 0.000 0.904 96 T HN 0.903 nan 8.240 nan 0.000 0.500 97 A N 3.420 126.254 122.820 0.023 0.000 2.320 97 A HA 0.658 4.974 4.320 -0.007 0.000 0.334 97 A C 0.798 178.546 177.584 0.274 0.000 1.147 97 A CA -0.850 51.297 52.037 0.183 0.000 0.820 97 A CB 0.242 19.213 19.000 -0.049 0.000 1.218 97 A HN 0.936 nan 8.150 nan 0.000 0.482 98 N N 0.126 119.095 118.700 0.448 0.000 2.747 98 N HA -0.188 4.548 4.740 -0.007 0.000 0.249 98 N C -0.255 175.371 175.510 0.193 0.000 1.107 98 N CA 1.091 54.330 53.050 0.314 0.000 0.707 98 N CB -0.380 38.280 38.487 0.289 0.000 1.054 98 N HN 0.830 nan 8.380 nan 0.000 0.555 99 D N -0.473 120.038 120.400 0.185 0.000 2.323 99 D HA 0.125 4.761 4.640 -0.007 0.000 0.209 99 D C 0.647 177.005 176.300 0.097 0.000 0.973 99 D CA 0.899 54.971 54.000 0.122 0.000 0.874 99 D CB 0.264 41.134 40.800 0.116 0.000 0.930 99 D HN 0.199 nan 8.370 nan 0.000 0.521 100 S N -0.625 115.138 115.700 0.105 0.000 2.855 100 S HA 0.565 5.031 4.470 -0.007 0.000 0.249 100 S C 0.197 174.839 174.600 0.071 0.000 1.033 100 S CA -0.025 58.221 58.200 0.077 0.000 1.038 100 S CB 1.219 64.460 63.200 0.069 0.000 0.960 100 S HN 0.421 nan 8.310 nan 0.000 0.548 101 G N 2.457 111.309 108.800 0.087 0.000 2.541 101 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.686 101 G HA3 -0.028 3.928 3.960 -0.007 0.000 0.686 101 G C -3.439 171.518 174.900 0.095 0.000 1.286 101 G CA -1.369 43.779 45.100 0.080 0.000 0.894 101 G HN 0.009 nan 8.290 nan 0.000 0.575 102 P HA 0.176 nan 4.420 nan 0.000 0.257 102 P C 0.100 177.409 177.300 0.014 0.000 1.189 102 P CA 0.579 63.726 63.100 0.078 0.000 0.780 102 P CB 0.123 31.856 31.700 0.055 0.000 0.772 103 R N 3.379 123.867 120.500 -0.020 0.000 2.832 103 R HA 0.564 4.900 4.340 -0.007 0.000 0.271 103 R C 0.031 176.079 176.300 -0.419 0.000 0.996 103 R CA -1.052 54.897 56.100 -0.251 0.000 0.977 103 R CB 1.612 31.673 30.300 -0.398 0.000 1.168 103 R HN 0.269 nan 8.270 nan 0.000 0.482 104 R N 1.682 121.896 120.500 -0.477 0.000 2.338 104 R HA 0.309 4.645 4.340 -0.007 0.000 0.317 104 R C -0.884 175.055 176.300 -0.601 0.000 0.968 104 R CA -0.568 55.276 56.100 -0.426 0.000 0.849 104 R CB 0.579 30.743 30.300 -0.228 0.000 1.128 104 R HN 0.554 nan 8.270 nan 0.000 0.448 105 Y N 0.418 120.617 120.300 -0.170 0.000 2.328 105 Y HA 0.292 4.840 4.550 -0.003 0.000 0.337 105 Y C 0.656 176.450 175.900 -0.177 0.000 1.008 105 Y CA -0.385 57.605 58.100 -0.183 0.000 1.129 105 Y CB 1.944 40.267 38.460 -0.228 0.000 1.185 105 Y HN 0.294 nan 8.280 nan 0.000 0.476 106 T N 5.645 120.182 114.554 -0.028 0.000 2.809 106 T HA 0.462 4.808 4.350 -0.007 0.000 0.296 106 T C -0.205 174.460 174.700 -0.057 0.000 1.015 106 T CA -0.504 61.566 62.100 -0.049 0.000 0.954 106 T CB -0.007 68.827 68.868 -0.056 0.000 0.950 106 T HN 0.409 nan 8.240 nan 0.000 0.450 107 I N 3.388 123.913 120.570 -0.076 0.000 2.301 107 I HA 0.467 4.633 4.170 -0.007 0.000 0.292 107 I C 0.550 176.627 176.117 -0.067 0.000 1.046 107 I CA -0.579 60.666 61.300 -0.092 0.000 1.282 107 I CB 0.841 38.766 38.000 -0.125 0.000 1.409 107 I HN 0.574 nan 8.210 nan 0.000 0.484 108 A N 6.076 128.865 122.820 -0.051 0.000 2.260 108 A HA 0.818 5.134 4.320 -0.007 0.000 0.314 108 A C -0.142 177.427 177.584 -0.025 0.000 1.257 108 A CA -0.444 51.570 52.037 -0.038 0.000 0.871 108 A CB 0.767 19.751 19.000 -0.026 0.000 1.166 108 A HN 0.757 nan 8.150 nan 0.000 0.522 109 A N 2.510 125.308 122.820 -0.036 0.000 2.303 109 A HA 0.662 4.978 4.320 -0.007 0.000 0.320 109 A C -0.845 176.736 177.584 -0.006 0.000 1.192 109 A CA -0.442 51.582 52.037 -0.022 0.000 0.821 109 A CB 0.713 19.664 19.000 -0.082 0.000 1.188 109 A HN 1.352 nan 8.150 nan 0.000 0.492 110 L N 3.536 124.790 121.223 0.053 0.000 2.313 110 L HA 0.716 5.052 4.340 -0.007 0.000 0.283 110 L C -1.193 175.767 176.870 0.150 0.000 1.013 110 L CA -0.216 54.670 54.840 0.076 0.000 0.816 110 L CB 1.081 43.185 42.059 0.076 0.000 1.236 110 L HN 0.610 nan 8.230 nan 0.000 0.419 111 L N 4.538 125.873 121.223 0.187 0.000 2.362 111 L HA 0.699 5.035 4.340 -0.007 0.000 0.275 111 L C -0.306 176.871 176.870 0.512 0.000 0.998 111 L CA -0.389 54.674 54.840 0.371 0.000 0.820 111 L CB 1.872 44.145 42.059 0.357 0.000 1.270 111 L HN 0.612 nan 8.230 nan 0.000 0.415 112 S N 1.858 117.776 115.700 0.363 0.000 2.632 112 S HA 0.489 4.955 4.470 -0.007 0.000 0.289 112 S C -2.081 172.371 174.600 -0.248 0.000 1.115 112 S CA -1.072 57.154 58.200 0.043 0.000 0.889 112 S CB 2.388 65.610 63.200 0.036 0.000 1.116 112 S HN 0.358 nan 8.310 nan 0.000 0.486 113 P HA -0.081 nan 4.420 nan 0.000 0.216 113 P C 0.113 177.333 177.300 -0.133 0.000 1.153 113 P CA 1.442 64.124 63.100 -0.698 0.000 0.858 113 P CB 0.034 31.449 31.700 -0.475 0.000 0.789 114 Y N -1.824 118.414 120.300 -0.103 0.000 2.607 114 Y HA 0.472 5.018 4.550 -0.007 0.000 0.266 114 Y C 0.602 176.537 175.900 0.058 0.000 1.178 114 Y CA -0.085 57.985 58.100 -0.049 0.000 1.226 114 Y CB 0.388 38.744 38.460 -0.174 0.000 1.144 114 Y HN -0.179 nan 8.280 nan 0.000 0.528 115 S N -0.042 115.848 115.700 0.317 0.000 2.537 115 S HA 0.648 5.114 4.470 -0.007 0.000 0.271 115 S C -1.942 172.835 174.600 0.295 0.000 1.148 115 S CA -0.575 57.775 58.200 0.250 0.000 0.868 115 S CB 1.073 64.341 63.200 0.113 0.000 1.115 115 S HN 0.192 nan 8.310 nan 0.000 0.461 116 Y N 0.049 120.401 120.300 0.086 0.000 2.592 116 Y HA 0.790 5.335 4.550 -0.007 0.000 0.334 116 Y C -0.914 174.987 175.900 0.002 0.000 1.136 116 Y CA -0.934 57.178 58.100 0.019 0.000 1.042 116 Y CB 0.737 39.161 38.460 -0.060 0.000 1.325 116 Y HN 0.606 nan 8.280 nan 0.000 0.457 117 S N 0.985 116.840 115.700 0.260 0.000 2.570 117 S HA 0.911 5.377 4.470 -0.007 0.000 0.286 117 S C -1.044 173.683 174.600 0.212 0.000 1.099 117 S CA -0.130 58.169 58.200 0.165 0.000 0.913 117 S CB 1.825 65.064 63.200 0.065 0.000 1.085 117 S HN 1.398 nan 8.310 nan 0.000 0.480 118 T N -0.299 114.349 114.554 0.157 0.000 2.886 118 T HA 0.773 5.119 4.350 -0.007 0.000 0.292 118 T C -0.674 174.049 174.700 0.039 0.000 1.012 118 T CA -0.624 61.530 62.100 0.089 0.000 0.982 118 T CB 1.499 70.424 68.868 0.095 0.000 1.018 118 T HN 0.675 nan 8.240 nan 0.000 0.451 119 T N 1.681 116.239 114.554 0.006 0.000 2.900 119 T HA 0.755 5.101 4.350 -0.007 0.000 0.295 119 T C -0.574 174.102 174.700 -0.039 0.000 1.044 119 T CA -0.813 61.281 62.100 -0.009 0.000 0.995 119 T CB 1.660 70.526 68.868 -0.003 0.000 1.072 119 T HN 1.069 nan 8.240 nan 0.000 0.473 120 A N 2.072 124.865 122.820 -0.045 0.000 2.260 120 A HA 0.685 5.001 4.320 -0.007 0.000 0.314 120 A C -0.295 177.274 177.584 -0.025 0.000 1.257 120 A CA -0.575 51.429 52.037 -0.056 0.000 0.871 120 A CB 0.436 19.392 19.000 -0.073 0.000 1.166 120 A HN 0.680 nan 8.150 nan 0.000 0.522 121 V N 4.129 124.025 119.914 -0.030 0.000 2.348 121 V HA 0.266 4.382 4.120 -0.007 0.000 0.270 121 V C -0.238 175.825 176.094 -0.052 0.000 1.037 121 V CA -0.248 62.031 62.300 -0.035 0.000 0.872 121 V CB 1.002 32.800 31.823 -0.041 0.000 1.002 121 V HN 0.581 nan 8.190 nan 0.000 0.464 122 V N 5.044 124.926 119.914 -0.054 0.000 2.313 122 V HA 0.496 4.612 4.120 -0.007 0.000 0.278 122 V C 0.422 176.437 176.094 -0.131 0.000 1.017 122 V CA -0.334 61.895 62.300 -0.118 0.000 0.823 122 V CB 1.584 33.383 31.823 -0.040 0.000 1.010 122 V HN 0.960 nan 8.190 nan 0.000 0.443 123 T N 1.553 116.000 114.554 -0.180 0.000 2.918 123 T HA 0.495 4.841 4.350 -0.007 0.000 0.286 123 T C -0.382 174.233 174.700 -0.141 0.000 1.026 123 T CA -0.969 61.052 62.100 -0.131 0.000 1.031 123 T CB 1.660 70.467 68.868 -0.102 0.000 1.046 123 T HN 0.592 nan 8.240 nan 0.000 0.479 124 N N 2.692 121.338 118.700 -0.090 0.000 2.439 124 N HA 0.393 5.129 4.740 -0.007 0.000 0.249 124 N C -2.512 172.963 175.510 -0.059 0.000 1.003 124 N CA -1.137 51.870 53.050 -0.070 0.000 0.942 124 N CB 0.145 38.607 38.487 -0.042 0.000 1.115 124 N HN 0.498 nan 8.380 nan 0.000 0.505 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 125 P CB 0.000 31.675 31.700 -0.041 0.000 0.726