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 3cft_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 0.000 175.028 174.990 0.064 0.000 1.270 10 C CA 0.000 59.051 59.018 0.055 0.000 1.963 10 C CB 0.000 27.795 27.740 0.092 0.000 2.134 11 P HA 0.109 nan 4.420 nan 0.000 0.227 11 P C -0.013 177.347 177.300 0.099 0.000 1.161 11 P CA 0.584 63.778 63.100 0.158 0.000 0.788 11 P CB 0.366 32.256 31.700 0.317 0.000 0.822 12 L N 1.061 122.213 121.223 -0.117 0.000 2.446 12 L HA 0.447 4.790 4.340 0.004 0.000 0.268 12 L C -0.762 176.034 176.870 -0.124 0.000 0.975 12 L CA -0.923 53.803 54.840 -0.190 0.000 0.848 12 L CB 1.166 42.883 42.059 -0.570 0.000 1.225 12 L HN -0.169 nan 8.230 nan 0.000 0.410 13 M N 4.253 123.804 119.600 -0.081 0.000 2.619 13 M HA 0.849 5.332 4.480 0.004 0.000 0.297 13 M C -1.341 174.867 176.300 -0.154 0.000 1.229 13 M CA -1.086 54.118 55.300 -0.160 0.000 0.860 13 M CB 2.251 34.732 32.600 -0.198 0.000 1.741 13 M HN 0.156 nan 8.290 nan 0.000 0.462 14 V N 1.422 121.209 119.914 -0.212 0.000 2.656 14 V HA 0.577 4.699 4.120 0.004 0.000 0.307 14 V C -0.724 175.261 176.094 -0.183 0.000 1.051 14 V CA -0.756 61.447 62.300 -0.161 0.000 0.893 14 V CB 2.252 33.992 31.823 -0.138 0.000 0.999 14 V HN 0.816 nan 8.190 nan 0.000 0.426 15 K N 3.156 123.476 120.400 -0.133 0.000 2.426 15 K HA 0.808 5.130 4.320 0.004 0.000 0.254 15 K C -1.615 174.922 176.600 -0.106 0.000 0.936 15 K CA -0.699 55.518 56.287 -0.116 0.000 0.801 15 K CB 2.666 35.117 32.500 -0.081 0.000 1.139 15 K HN 0.429 nan 8.250 nan 0.000 0.424 16 V N 4.228 124.067 119.914 -0.125 0.000 2.531 16 V HA 0.457 4.580 4.120 0.004 0.000 0.301 16 V C -0.474 175.542 176.094 -0.130 0.000 1.034 16 V CA -0.947 61.264 62.300 -0.149 0.000 0.865 16 V CB 1.488 33.167 31.823 -0.239 0.000 0.995 16 V HN 0.619 nan 8.190 nan 0.000 0.424 17 L N 3.039 124.209 121.223 -0.089 0.000 2.334 17 L HA 0.634 4.976 4.340 0.004 0.000 0.272 17 L C -0.422 176.427 176.870 -0.035 0.000 1.020 17 L CA -0.539 54.272 54.840 -0.048 0.000 0.812 17 L CB 1.923 43.982 42.059 -0.000 0.000 1.264 17 L HN 0.588 nan 8.230 nan 0.000 0.439 18 D N 1.202 121.612 120.400 0.016 0.000 2.373 18 D HA 0.316 4.959 4.640 0.004 0.000 0.227 18 D C 0.403 176.819 176.300 0.194 0.000 1.091 18 D CA -0.340 53.733 54.000 0.121 0.000 0.840 18 D CB 2.177 43.064 40.800 0.145 0.000 1.060 18 D HN 0.601 nan 8.370 nan 0.000 0.502 19 A N 3.368 126.343 122.820 0.258 0.000 2.167 19 A HA 0.018 4.341 4.320 0.004 0.000 0.214 19 A C 1.890 179.594 177.584 0.200 0.000 1.151 19 A CA 0.473 52.632 52.037 0.202 0.000 0.735 19 A CB 0.143 19.254 19.000 0.185 0.000 0.802 19 A HN 0.487 nan 8.150 nan 0.000 0.467 20 V N -0.509 119.576 119.914 0.285 0.000 2.500 20 V HA -0.085 4.038 4.120 0.004 0.000 0.243 20 V C 2.400 178.602 176.094 0.180 0.000 1.039 20 V CA 1.704 64.141 62.300 0.229 0.000 1.053 20 V CB -0.523 31.492 31.823 0.320 0.000 0.695 20 V HN 0.514 nan 8.190 nan 0.000 0.463 21 R N -0.014 120.605 120.500 0.198 0.000 2.254 21 R HA 0.251 4.593 4.340 0.004 0.000 0.195 21 R C 1.367 177.728 176.300 0.102 0.000 0.957 21 R CA 0.627 56.809 56.100 0.137 0.000 1.024 21 R CB 0.189 30.572 30.300 0.138 0.000 0.952 21 R HN 0.537 nan 8.270 nan 0.000 0.484 22 G N 2.188 111.051 108.800 0.105 0.000 2.333 22 G HA2 -0.279 3.683 3.960 0.004 0.000 0.296 22 G HA3 -0.279 3.683 3.960 0.004 0.000 0.296 22 G C -0.208 174.729 174.900 0.061 0.000 1.059 22 G CA 0.614 45.759 45.100 0.074 0.000 1.050 22 G HN 0.444 nan 8.290 nan 0.000 0.508 23 S N -1.394 114.345 115.700 0.064 0.000 2.596 23 S HA 0.874 5.347 4.470 0.004 0.000 0.270 23 S C -3.115 171.504 174.600 0.031 0.000 1.155 23 S CA -1.388 56.840 58.200 0.047 0.000 0.827 23 S CB 2.970 66.204 63.200 0.058 0.000 1.130 23 S HN 0.142 nan 8.310 nan 0.000 0.467 24 P HA 0.352 nan 4.420 nan 0.000 0.269 24 P C -0.880 176.405 177.300 -0.025 0.000 1.209 24 P CA -0.091 62.999 63.100 -0.017 0.000 0.776 24 P CB 0.201 31.892 31.700 -0.015 0.000 0.876 25 A N 3.954 126.704 122.820 -0.115 0.000 2.279 25 A HA 0.440 4.762 4.320 0.004 0.000 0.306 25 A C 0.088 177.578 177.584 -0.157 0.000 1.300 25 A CA -0.462 51.439 52.037 -0.228 0.000 0.925 25 A CB -0.791 17.809 19.000 -0.666 0.000 1.152 25 A HN 0.446 nan 8.150 nan 0.000 0.544 26 I N 2.138 122.725 120.570 0.028 0.000 2.488 26 I HA 0.240 4.412 4.170 0.004 0.000 0.299 26 I C 0.289 176.439 176.117 0.056 0.000 0.984 26 I CA -0.470 60.844 61.300 0.024 0.000 1.250 26 I CB 0.879 38.903 38.000 0.040 0.000 1.389 26 I HN 0.737 nan 8.210 nan 0.000 0.488 27 N N 2.058 120.762 118.700 0.007 0.000 2.747 27 N HA -0.135 4.608 4.740 0.004 0.000 0.249 27 N C -0.738 174.784 175.510 0.020 0.000 1.107 27 N CA 0.336 53.395 53.050 0.015 0.000 0.707 27 N CB -1.241 37.267 38.487 0.035 0.000 1.054 27 N HN 0.262 nan 8.380 nan 0.000 0.555 28 V N 0.675 120.554 119.914 -0.058 0.000 2.455 28 V HA 0.480 4.602 4.120 0.004 0.000 0.273 28 V C 1.137 177.184 176.094 -0.077 0.000 1.045 28 V CA -0.549 61.687 62.300 -0.107 0.000 0.976 28 V CB 1.292 32.940 31.823 -0.292 0.000 0.993 28 V HN 0.386 nan 8.190 nan 0.000 0.475 29 A N 5.565 128.369 122.820 -0.025 0.000 2.388 29 A HA 0.637 4.960 4.320 0.004 0.000 0.257 29 A C -0.369 177.200 177.584 -0.025 0.000 1.095 29 A CA -0.214 51.811 52.037 -0.021 0.000 0.791 29 A CB 0.563 19.608 19.000 0.075 0.000 1.029 29 A HN 0.713 nan 8.150 nan 0.000 0.489 30 V N 3.658 123.504 119.914 -0.112 0.000 2.623 30 V HA 0.359 4.481 4.120 0.004 0.000 0.304 30 V C -1.136 174.815 176.094 -0.238 0.000 1.054 30 V CA -0.507 61.734 62.300 -0.098 0.000 0.882 30 V CB 1.638 33.386 31.823 -0.124 0.000 1.002 30 V HN 0.996 nan 8.190 nan 0.000 0.424 31 H N 2.269 121.259 119.070 -0.133 0.000 2.489 31 H HA 0.737 5.295 4.556 0.004 0.000 0.343 31 H C -0.591 174.539 175.328 -0.330 0.000 1.086 31 H CA -0.523 55.370 56.048 -0.258 0.000 1.198 31 H CB 2.040 31.671 29.762 -0.218 0.000 1.490 31 H HN 0.435 nan 8.280 nan 0.000 0.504 32 V N 4.568 124.275 119.914 -0.345 0.000 2.459 32 V HA 0.409 4.531 4.120 0.004 0.000 0.295 32 V C -0.656 175.221 176.094 -0.361 0.000 1.029 32 V CA -0.692 61.513 62.300 -0.158 0.000 0.874 32 V CB 0.728 32.626 31.823 0.125 0.000 0.985 32 V HN 0.539 nan 8.190 nan 0.000 0.438 33 F N 2.784 122.835 119.950 0.168 0.000 2.579 33 F HA 0.740 5.269 4.527 0.004 0.000 0.324 33 F C 0.193 176.131 175.800 0.230 0.000 1.058 33 F CA -0.814 57.316 58.000 0.217 0.000 0.944 33 F CB 1.924 40.990 39.000 0.110 0.000 1.245 33 F HN 0.314 nan 8.300 nan 0.000 0.477 34 R N 1.942 122.656 120.500 0.358 0.000 2.561 34 R HA 0.337 4.680 4.340 0.004 0.000 0.297 34 R C -0.996 175.279 176.300 -0.040 0.000 0.969 34 R CA -0.899 55.128 56.100 -0.122 0.000 0.879 34 R CB 1.593 31.552 30.300 -0.568 0.000 1.178 34 R HN 0.738 nan 8.270 nan 0.000 0.445 35 K N 3.142 123.347 120.400 -0.325 0.000 2.412 35 K HA 0.200 4.522 4.320 0.004 0.000 0.284 35 K C -0.580 175.793 176.600 -0.379 0.000 1.046 35 K CA 0.009 55.910 56.287 -0.644 0.000 0.999 35 K CB 0.833 32.768 32.500 -0.943 0.000 0.941 35 K HN 0.648 nan 8.250 nan 0.000 0.474 36 A N 3.618 126.263 122.820 -0.290 0.000 2.257 36 A HA 0.466 4.788 4.320 0.004 0.000 0.289 36 A C 1.167 178.643 177.584 -0.181 0.000 1.095 36 A CA 0.255 52.186 52.037 -0.177 0.000 0.836 36 A CB 0.606 19.544 19.000 -0.103 0.000 1.111 36 A HN 0.940 nan 8.150 nan 0.000 0.497 37 A N 0.217 122.962 122.820 -0.125 0.000 1.948 37 A HA -0.182 4.141 4.320 0.004 0.000 0.220 37 A C 1.353 178.869 177.584 -0.112 0.000 1.177 37 A CA 2.270 54.241 52.037 -0.110 0.000 0.636 37 A CB -0.753 18.202 19.000 -0.074 0.000 0.815 37 A HN 0.908 nan 8.150 nan 0.000 0.449 38 D N -2.197 118.139 120.400 -0.107 0.000 2.336 38 D HA 0.113 4.756 4.640 0.004 0.000 0.229 38 D C -0.108 176.112 176.300 -0.133 0.000 1.061 38 D CA 0.677 54.618 54.000 -0.099 0.000 0.875 38 D CB -0.387 40.370 40.800 -0.072 0.000 0.904 38 D HN 0.355 nan 8.370 nan 0.000 0.525 39 D N -0.997 119.288 120.400 -0.193 0.000 3.077 39 D HA -0.154 4.488 4.640 0.004 0.000 0.212 39 D C -0.382 175.711 176.300 -0.346 0.000 1.125 39 D CA 1.487 55.322 54.000 -0.275 0.000 0.970 39 D CB -1.627 39.049 40.800 -0.207 0.000 1.110 39 D HN 0.574 nan 8.370 nan 0.000 0.419 40 T N -3.272 111.119 114.554 -0.272 0.000 2.899 40 T HA 0.481 4.834 4.350 0.004 0.000 0.284 40 T C 0.227 174.735 174.700 -0.321 0.000 1.004 40 T CA -0.668 61.288 62.100 -0.239 0.000 1.043 40 T CB 0.869 69.687 68.868 -0.083 0.000 1.013 40 T HN 0.190 nan 8.240 nan 0.000 0.518 41 W N 1.563 122.830 121.300 -0.056 0.000 2.437 41 W HA 0.357 5.019 4.660 0.003 0.000 0.312 41 W C 0.623 177.198 176.519 0.092 0.000 1.242 41 W CA -0.646 56.686 57.345 -0.023 0.000 1.340 41 W CB 0.267 29.624 29.460 -0.173 0.000 1.327 41 W HN 0.633 nan 8.180 nan 0.000 0.476 42 E N 4.975 125.385 120.200 0.350 0.000 2.231 42 E HA 0.226 4.578 4.350 0.004 0.000 0.277 42 E C -2.110 174.765 176.600 0.458 0.000 0.999 42 E CA -2.101 54.494 56.400 0.324 0.000 0.827 42 E CB 0.912 30.720 29.700 0.180 0.000 1.101 42 E HN -0.041 nan 8.360 nan 0.000 0.393 43 P HA -0.081 nan 4.420 nan 0.000 0.264 43 P C -0.724 176.666 177.300 0.149 0.000 1.193 43 P CA 0.494 63.689 63.100 0.159 0.000 0.763 43 P CB 0.290 32.062 31.700 0.119 0.000 0.810 44 F N 3.209 123.096 119.950 -0.104 0.000 2.577 44 F HA 0.589 5.119 4.527 0.005 0.000 0.276 44 F C 0.071 175.838 175.800 -0.055 0.000 1.032 44 F CA 0.559 58.556 58.000 -0.005 0.000 1.297 44 F CB 0.415 39.489 39.000 0.122 0.000 1.061 44 F HN 0.409 nan 8.300 nan 0.000 0.680 45 A N -0.268 122.426 122.820 -0.210 0.000 2.586 45 A HA 0.659 4.981 4.320 0.004 0.000 0.291 45 A C -1.129 176.290 177.584 -0.274 0.000 1.062 45 A CA 0.061 51.909 52.037 -0.315 0.000 0.666 45 A CB 0.569 19.347 19.000 -0.371 0.000 1.281 45 A HN 0.620 nan 8.150 nan 0.000 0.421 46 S N -0.738 114.790 115.700 -0.287 0.000 2.587 46 S HA 0.964 5.436 4.470 0.004 0.000 0.269 46 S C -0.262 174.164 174.600 -0.290 0.000 1.154 46 S CA 0.107 58.087 58.200 -0.368 0.000 0.824 46 S CB 1.094 63.945 63.200 -0.582 0.000 1.118 46 S HN 2.727 nan 8.310 nan 0.000 0.462 47 G N 0.339 108.958 108.800 -0.302 0.000 2.428 47 G HA2 0.637 4.599 3.960 0.004 0.000 0.304 47 G HA3 0.637 4.599 3.960 0.004 0.000 0.304 47 G C -2.286 172.504 174.900 -0.183 0.000 1.303 47 G CA -0.648 44.328 45.100 -0.206 0.000 0.825 47 G HN 1.095 nan 8.290 nan 0.000 0.484 48 K N -1.159 119.165 120.400 -0.128 0.000 2.469 48 K HA 0.729 5.051 4.320 0.004 0.000 0.254 48 K C -0.141 176.405 176.600 -0.090 0.000 0.939 48 K CA -0.680 55.546 56.287 -0.102 0.000 0.812 48 K CB 1.927 34.384 32.500 -0.071 0.000 1.301 48 K HN 0.813 nan 8.250 nan 0.000 0.433 49 T N -0.491 114.005 114.554 -0.096 0.000 2.926 49 T HA 0.151 4.503 4.350 0.004 0.000 0.307 49 T C 0.662 175.329 174.700 -0.055 0.000 1.059 49 T CA -0.370 61.675 62.100 -0.093 0.000 1.122 49 T CB 0.772 69.566 68.868 -0.124 0.000 0.972 49 T HN 0.723 nan 8.240 nan 0.000 0.545 50 S N 1.676 117.354 115.700 -0.037 0.000 2.646 50 S HA 0.269 4.742 4.470 0.004 0.000 0.273 50 S C 1.164 175.758 174.600 -0.011 0.000 1.168 50 S CA -0.818 57.374 58.200 -0.013 0.000 1.013 50 S CB 0.371 63.578 63.200 0.011 0.000 1.098 50 S HN 0.787 nan 8.310 nan 0.000 0.544 51 E N 0.809 121.008 120.200 -0.001 0.000 2.171 51 E HA -0.153 4.200 4.350 0.004 0.000 0.197 51 E C 1.838 178.440 176.600 0.002 0.000 0.997 51 E CA 1.554 57.956 56.400 0.003 0.000 0.810 51 E CB -0.349 29.353 29.700 0.005 0.000 0.738 51 E HN 0.761 nan 8.360 nan 0.000 0.467 52 S N -0.865 114.838 115.700 0.004 0.000 2.575 52 S HA 0.226 4.698 4.470 0.004 0.000 0.215 52 S C 1.524 176.118 174.600 -0.010 0.000 0.966 52 S CA 0.210 58.413 58.200 0.006 0.000 0.911 52 S CB 0.567 63.781 63.200 0.023 0.000 0.780 52 S HN 0.379 nan 8.310 nan 0.000 0.514 53 G N 0.696 109.478 108.800 -0.030 0.000 2.148 53 G HA2 -0.246 3.716 3.960 0.004 0.000 0.254 53 G HA3 -0.246 3.716 3.960 0.004 0.000 0.254 53 G C -0.290 174.558 174.900 -0.088 0.000 0.981 53 G CA 0.303 45.361 45.100 -0.069 0.000 0.670 53 G HN 0.630 nan 8.290 nan 0.000 0.528 54 E N -0.884 119.277 120.200 -0.066 0.000 2.202 54 E HA 0.689 5.042 4.350 0.004 0.000 0.272 54 E C -0.722 175.770 176.600 -0.179 0.000 0.951 54 E CA -1.026 55.294 56.400 -0.133 0.000 0.813 54 E CB 2.161 31.837 29.700 -0.039 0.000 1.151 54 E HN 0.231 nan 8.360 nan 0.000 0.398 55 L N 3.030 124.052 121.223 -0.336 0.000 2.404 55 L HA 0.333 4.675 4.340 0.004 0.000 0.272 55 L C -1.422 175.194 176.870 -0.424 0.000 0.980 55 L CA -0.315 54.365 54.840 -0.266 0.000 0.836 55 L CB 0.895 42.839 42.059 -0.191 0.000 1.238 55 L HN 0.561 nan 8.230 nan 0.000 0.408 56 H N 3.168 122.196 119.070 -0.069 0.000 2.737 56 H HA 0.602 5.160 4.556 0.004 0.000 0.358 56 H C 0.662 175.943 175.328 -0.078 0.000 1.187 56 H CA -0.138 55.870 56.048 -0.067 0.000 1.221 56 H CB 2.093 31.823 29.762 -0.052 0.000 1.799 56 H HN 0.795 nan 8.280 nan 0.000 0.568 57 G N 0.870 109.702 108.800 0.054 0.000 2.160 57 G HA2 -0.266 3.696 3.960 0.004 0.000 0.251 57 G HA3 -0.266 3.696 3.960 0.004 0.000 0.251 57 G C 1.091 175.947 174.900 -0.073 0.000 1.008 57 G CA 0.578 45.673 45.100 -0.009 0.000 0.724 57 G HN 0.536 nan 8.290 nan 0.000 0.514 58 L N -1.073 120.087 121.223 -0.106 0.000 2.046 58 L HA 0.136 4.478 4.340 0.004 0.000 0.208 58 L C 1.791 178.535 176.870 -0.211 0.000 1.077 58 L CA 2.095 56.837 54.840 -0.162 0.000 0.747 58 L CB -0.133 41.827 42.059 -0.165 0.000 0.896 58 L HN 0.486 nan 8.230 nan 0.000 0.432 59 T N -2.409 112.043 114.554 -0.169 0.000 2.681 59 T HA 0.433 4.786 4.350 0.004 0.000 0.296 59 T C -0.929 173.747 174.700 -0.040 0.000 1.157 59 T CA -0.206 61.802 62.100 -0.153 0.000 1.025 59 T CB 1.695 70.489 68.868 -0.124 0.000 1.441 59 T HN 0.168 nan 8.240 nan 0.000 0.504 60 T N -0.832 113.749 114.554 0.044 0.000 2.924 60 T HA 0.551 4.903 4.350 0.004 0.000 0.291 60 T C 0.808 175.617 174.700 0.182 0.000 1.045 60 T CA -0.708 61.441 62.100 0.082 0.000 1.015 60 T CB 1.783 70.687 68.868 0.060 0.000 1.103 60 T HN 0.600 nan 8.240 nan 0.000 0.496 61 E N 0.304 120.606 120.200 0.170 0.000 2.153 61 E HA -0.159 4.194 4.350 0.004 0.000 0.194 61 E C 1.764 178.482 176.600 0.198 0.000 0.988 61 E CA 1.112 57.644 56.400 0.220 0.000 0.811 61 E CB 0.079 29.878 29.700 0.165 0.000 0.746 61 E HN 0.756 nan 8.360 nan 0.000 0.466 62 E N 0.360 120.649 120.200 0.147 0.000 2.058 62 E HA -0.191 4.161 4.350 0.004 0.000 0.194 62 E C 1.913 178.620 176.600 0.178 0.000 0.997 62 E CA 0.873 57.352 56.400 0.131 0.000 0.801 62 E CB 0.146 29.901 29.700 0.092 0.000 0.746 62 E HN 0.139 nan 8.360 nan 0.000 0.450 63 E N -0.078 120.257 120.200 0.226 0.000 2.216 63 E HA -0.083 4.269 4.350 0.004 0.000 0.192 63 E C 0.468 177.392 176.600 0.540 0.000 0.988 63 E CA 0.206 56.794 56.400 0.313 0.000 0.834 63 E CB -0.089 29.744 29.700 0.222 0.000 0.772 63 E HN 0.104 nan 8.360 nan 0.000 0.479 64 F N 3.106 123.248 119.950 0.319 0.000 2.661 64 F HA 0.084 4.613 4.527 0.004 0.000 0.356 64 F C 0.432 176.316 175.800 0.141 0.000 1.244 64 F CA -1.297 56.853 58.000 0.250 0.000 1.290 64 F CB -0.712 38.391 39.000 0.170 0.000 1.677 64 F HN -0.336 nan 8.300 nan 0.000 0.649 65 V N 0.403 120.402 119.914 0.141 0.000 3.441 65 V HA 0.347 4.470 4.120 0.004 0.000 0.300 65 V C 0.713 176.757 176.094 -0.083 0.000 1.062 65 V CA -1.029 61.279 62.300 0.014 0.000 1.064 65 V CB 0.608 32.468 31.823 0.062 0.000 1.197 65 V HN 0.389 nan 8.190 nan 0.000 0.451 66 E N 0.559 120.717 120.200 -0.070 0.000 2.415 66 E HA 0.487 4.839 4.350 0.004 0.000 0.262 66 E C 0.059 176.625 176.600 -0.055 0.000 1.038 66 E CA 1.166 57.526 56.400 -0.067 0.000 0.921 66 E CB 0.694 30.366 29.700 -0.047 0.000 0.950 66 E HN 1.310 nan 8.360 nan 0.000 0.438 67 G N 2.550 111.319 108.800 -0.052 0.000 2.327 67 G HA2 0.204 4.166 3.960 0.004 0.000 0.291 67 G HA3 0.204 4.166 3.960 0.004 0.000 0.291 67 G C -1.285 173.478 174.900 -0.228 0.000 1.290 67 G CA -0.717 44.253 45.100 -0.216 0.000 0.857 67 G HN 0.467 nan 8.290 nan 0.000 0.520 68 I N 0.782 121.130 120.570 -0.370 0.000 2.354 68 I HA 0.486 4.659 4.170 0.004 0.000 0.292 68 I C -0.927 175.008 176.117 -0.304 0.000 0.989 68 I CA -0.646 60.519 61.300 -0.225 0.000 1.188 68 I CB 1.435 39.361 38.000 -0.124 0.000 1.342 68 I HN 0.423 nan 8.210 nan 0.000 0.457 69 Y N 4.685 124.794 120.300 -0.317 0.000 2.509 69 Y HA 0.499 5.051 4.550 0.003 0.000 0.341 69 Y C -0.039 175.676 175.900 -0.308 0.000 1.038 69 Y CA -0.805 57.094 58.100 -0.336 0.000 1.089 69 Y CB 2.039 40.068 38.460 -0.718 0.000 1.241 69 Y HN 0.387 nan 8.280 nan 0.000 0.468 70 K N 1.832 122.203 120.400 -0.050 0.000 2.463 70 K HA 0.641 4.963 4.320 0.004 0.000 0.255 70 K C -2.052 174.579 176.600 0.053 0.000 0.942 70 K CA -0.564 55.608 56.287 -0.192 0.000 0.814 70 K CB 1.230 33.246 32.500 -0.807 0.000 1.122 70 K HN 0.516 nan 8.250 nan 0.000 0.425 71 V N 4.779 124.769 119.914 0.127 0.000 2.318 71 V HA 0.217 4.340 4.120 0.004 0.000 0.271 71 V C -0.378 175.752 176.094 0.061 0.000 1.030 71 V CA -0.630 61.749 62.300 0.132 0.000 0.844 71 V CB 1.049 32.989 31.823 0.194 0.000 1.015 71 V HN 0.785 nan 8.190 nan 0.000 0.460 72 E N 5.364 125.595 120.200 0.052 0.000 2.200 72 E HA 0.486 4.839 4.350 0.004 0.000 0.283 72 E C -0.846 175.740 176.600 -0.023 0.000 1.015 72 E CA -0.381 56.000 56.400 -0.032 0.000 0.819 72 E CB 2.172 31.817 29.700 -0.092 0.000 1.081 72 E HN 0.553 nan 8.360 nan 0.000 0.397 73 I N 2.930 123.469 120.570 -0.052 0.000 2.355 73 I HA 0.095 4.267 4.170 0.004 0.000 0.288 73 I C -0.235 175.870 176.117 -0.020 0.000 0.999 73 I CA -0.700 60.562 61.300 -0.064 0.000 1.163 73 I CB 1.160 39.081 38.000 -0.133 0.000 1.316 73 I HN 0.269 nan 8.210 nan 0.000 0.454 74 D N 5.368 125.777 120.400 0.015 0.000 2.600 74 D HA 0.000 4.643 4.640 0.004 0.000 0.226 74 D C 1.694 178.031 176.300 0.062 0.000 1.119 74 D CA 0.129 54.175 54.000 0.076 0.000 1.051 74 D CB 0.442 41.300 40.800 0.097 0.000 1.106 74 D HN 0.630 nan 8.370 nan 0.000 0.491 75 T N -1.735 112.853 114.554 0.058 0.000 2.777 75 T HA -0.202 4.151 4.350 0.004 0.000 0.266 75 T C 1.781 176.621 174.700 0.233 0.000 1.040 75 T CA 0.706 62.849 62.100 0.072 0.000 1.141 75 T CB 0.164 69.090 68.868 0.096 0.000 0.868 75 T HN 0.212 nan 8.240 nan 0.000 0.444 76 K N 1.081 121.615 120.400 0.222 0.000 2.026 76 K HA -0.106 4.216 4.320 0.004 0.000 0.208 76 K C 2.579 179.291 176.600 0.186 0.000 1.048 76 K CA 1.577 57.998 56.287 0.223 0.000 0.929 76 K CB -0.382 32.185 32.500 0.112 0.000 0.713 76 K HN 0.364 nan 8.250 nan 0.000 0.439 77 S N 0.179 115.962 115.700 0.137 0.000 2.359 77 S HA -0.205 4.267 4.470 0.004 0.000 0.224 77 S C 1.632 176.292 174.600 0.100 0.000 1.035 77 S CA 1.532 59.794 58.200 0.103 0.000 1.018 77 S CB -0.581 62.672 63.200 0.090 0.000 0.876 77 S HN 0.459 nan 8.310 nan 0.000 0.448 78 Y N 0.869 121.135 120.300 -0.057 0.000 2.097 78 Y HA -0.224 4.329 4.550 0.004 0.000 0.282 78 Y C 1.993 177.806 175.900 -0.145 0.000 1.152 78 Y CA 1.458 59.453 58.100 -0.175 0.000 1.136 78 Y CB -0.684 37.558 38.460 -0.364 0.000 0.975 78 Y HN 0.277 nan 8.280 nan 0.000 0.498 79 W N 0.971 122.286 121.300 0.024 0.000 2.358 79 W HA -0.180 4.482 4.660 0.004 0.000 0.303 79 W C 2.355 178.820 176.519 -0.089 0.000 1.208 79 W CA 0.992 58.293 57.345 -0.073 0.000 1.274 79 W CB -0.137 29.370 29.460 0.078 0.000 1.138 79 W HN -0.118 nan 8.180 nan 0.000 0.515 80 K N 0.171 120.683 120.400 0.186 0.000 2.097 80 K HA -0.106 4.217 4.320 0.004 0.000 0.206 80 K C 2.067 178.688 176.600 0.035 0.000 1.049 80 K CA 1.434 57.782 56.287 0.101 0.000 0.933 80 K CB -1.005 31.545 32.500 0.083 0.000 0.717 80 K HN 0.177 nan 8.250 nan 0.000 0.442 81 A N 0.929 123.739 122.820 -0.017 0.000 2.121 81 A HA -0.055 4.268 4.320 0.004 0.000 0.218 81 A C 1.871 179.408 177.584 -0.078 0.000 1.154 81 A CA 0.937 52.942 52.037 -0.054 0.000 0.679 81 A CB -0.362 18.591 19.000 -0.079 0.000 0.795 81 A HN 0.200 nan 8.150 nan 0.000 0.458 82 L N -1.396 119.773 121.223 -0.089 0.000 2.667 82 L HA 0.279 4.621 4.340 0.004 0.000 0.232 82 L C 1.441 178.331 176.870 0.034 0.000 1.138 82 L CA 0.377 55.189 54.840 -0.048 0.000 0.921 82 L CB -0.059 41.947 42.059 -0.088 0.000 1.180 82 L HN 0.490 nan 8.230 nan 0.000 0.487 83 G N 1.238 110.064 108.800 0.043 0.000 2.160 83 G HA2 -0.277 3.685 3.960 0.004 0.000 0.251 83 G HA3 -0.277 3.685 3.960 0.004 0.000 0.251 83 G C 0.081 175.021 174.900 0.067 0.000 1.008 83 G CA 0.020 45.149 45.100 0.049 0.000 0.724 83 G HN 0.328 nan 8.290 nan 0.000 0.514 84 I N 0.755 121.391 120.570 0.110 0.000 2.412 84 I HA 0.391 4.563 4.170 0.004 0.000 0.296 84 I C 0.261 176.432 176.117 0.090 0.000 0.987 84 I CA -0.696 60.658 61.300 0.091 0.000 1.180 84 I CB 2.043 40.097 38.000 0.091 0.000 1.340 84 I HN 0.023 nan 8.210 nan 0.000 0.455 85 S N 7.441 123.171 115.700 0.051 0.000 2.415 85 S HA 0.335 4.807 4.470 0.004 0.000 0.313 85 S C -2.096 172.499 174.600 -0.008 0.000 1.067 85 S CA -1.037 57.190 58.200 0.045 0.000 1.099 85 S CB 0.249 63.482 63.200 0.054 0.000 0.991 85 S HN 0.432 nan 8.310 nan 0.000 0.491 86 P HA 0.332 nan 4.420 nan 0.000 0.281 86 P C 0.519 177.622 177.300 -0.328 0.000 1.281 86 P CA -0.749 62.220 63.100 -0.219 0.000 0.811 86 P CB 0.751 32.438 31.700 -0.023 0.000 1.154 87 F N 0.246 119.723 119.950 -0.787 0.000 2.179 87 F HA 0.047 4.576 4.527 0.004 0.000 0.292 87 F C 0.977 176.496 175.800 -0.468 0.000 1.089 87 F CA 0.973 58.487 58.000 -0.811 0.000 1.295 87 F CB -0.690 37.617 39.000 -1.156 0.000 1.041 87 F HN 0.279 nan 8.300 nan 0.000 0.487 88 H N 0.422 119.450 119.070 -0.071 0.000 2.511 88 H HA 0.166 4.724 4.556 0.004 0.000 0.346 88 H C 1.259 176.494 175.328 -0.154 0.000 1.128 88 H CA -0.154 55.840 56.048 -0.091 0.000 1.342 88 H CB 0.700 30.574 29.762 0.186 0.000 1.470 88 H HN 0.042 nan 8.280 nan 0.000 0.546 89 E N 1.390 121.486 120.200 -0.173 0.000 2.046 89 E HA -0.061 4.291 4.350 0.004 0.000 0.190 89 E C -0.057 176.400 176.600 -0.238 0.000 0.982 89 E CA 1.279 57.503 56.400 -0.294 0.000 0.800 89 E CB 0.050 29.424 29.700 -0.544 0.000 0.756 89 E HN 0.790 nan 8.360 nan 0.000 0.449 90 H N -3.062 116.026 119.070 0.031 0.000 2.932 90 H HA 0.657 5.216 4.556 0.004 0.000 0.307 90 H C -1.199 174.031 175.328 -0.163 0.000 1.391 90 H CA -0.630 55.389 56.048 -0.049 0.000 1.130 90 H CB 0.705 30.438 29.762 -0.048 0.000 1.836 90 H HN 0.046 nan 8.280 nan 0.000 0.522 91 A N 0.528 123.226 122.820 -0.204 0.000 2.309 91 A HA 0.527 4.849 4.320 0.004 0.000 0.298 91 A C -0.538 177.007 177.584 -0.065 0.000 1.165 91 A CA -0.724 51.025 52.037 -0.480 0.000 0.821 91 A CB 0.356 18.722 19.000 -1.057 0.000 1.102 91 A HN 0.582 nan 8.150 nan 0.000 0.500 92 E N 2.244 122.477 120.200 0.057 0.000 2.186 92 E HA 0.357 4.710 4.350 0.004 0.000 0.255 92 E C -1.385 175.274 176.600 0.099 0.000 0.881 92 E CA -0.439 56.004 56.400 0.071 0.000 0.752 92 E CB 1.817 31.571 29.700 0.090 0.000 1.176 92 E HN 0.308 nan 8.360 nan 0.000 0.421 93 V N 3.698 123.676 119.914 0.107 0.000 2.311 93 V HA 0.230 4.352 4.120 0.004 0.000 0.275 93 V C 0.028 176.300 176.094 0.296 0.000 1.022 93 V CA -0.694 61.719 62.300 0.189 0.000 0.830 93 V CB 1.378 33.300 31.823 0.164 0.000 1.012 93 V HN 0.354 nan 8.190 nan 0.000 0.452 94 V N 7.049 127.130 119.914 0.279 0.000 2.417 94 V HA 0.714 4.836 4.120 0.004 0.000 0.291 94 V C -0.456 175.866 176.094 0.380 0.000 1.024 94 V CA -0.497 61.951 62.300 0.248 0.000 0.861 94 V CB 1.189 33.107 31.823 0.158 0.000 0.985 94 V HN 0.798 nan 8.190 nan 0.000 0.436 95 F N 0.988 121.020 119.950 0.137 0.000 2.654 95 F HA 0.706 5.235 4.527 0.003 0.000 0.308 95 F C -0.318 175.552 175.800 0.116 0.000 1.108 95 F CA -1.008 57.055 58.000 0.105 0.000 0.957 95 F CB 1.032 40.070 39.000 0.062 0.000 1.309 95 F HN 0.239 nan 8.300 nan 0.000 0.446 96 T N 2.095 116.765 114.554 0.194 0.000 2.869 96 T HA 0.679 5.032 4.350 0.004 0.000 0.295 96 T C -0.122 174.678 174.700 0.167 0.000 0.987 96 T CA 0.117 62.275 62.100 0.097 0.000 1.109 96 T CB 0.974 69.894 68.868 0.086 0.000 0.932 96 T HN 0.937 nan 8.240 nan 0.000 0.518 97 A N 3.336 126.176 122.820 0.033 0.000 2.365 97 A HA 0.673 4.995 4.320 0.004 0.000 0.318 97 A C 0.552 178.093 177.584 -0.071 0.000 1.091 97 A CA -0.916 51.063 52.037 -0.097 0.000 0.763 97 A CB 0.535 19.179 19.000 -0.594 0.000 1.248 97 A HN 0.848 nan 8.150 nan 0.000 0.442 98 N N 0.918 119.660 118.700 0.070 0.000 2.741 98 N HA -0.170 4.573 4.740 0.004 0.000 0.251 98 N C 0.099 175.614 175.510 0.009 0.000 1.112 98 N CA 1.287 54.343 53.050 0.010 0.000 0.750 98 N CB -0.791 37.599 38.487 -0.161 0.000 1.119 98 N HN 0.948 nan 8.380 nan 0.000 0.561 99 D N -1.010 119.414 120.400 0.040 0.000 2.328 99 D HA 0.068 4.711 4.640 0.004 0.000 0.226 99 D C 0.055 176.373 176.300 0.030 0.000 1.066 99 D CA 0.108 54.123 54.000 0.025 0.000 0.861 99 D CB 0.036 40.852 40.800 0.026 0.000 0.912 99 D HN 0.082 nan 8.370 nan 0.000 0.521 100 S N -0.167 115.556 115.700 0.038 0.000 2.809 100 S HA 0.558 5.031 4.470 0.004 0.000 0.248 100 S C 0.418 175.031 174.600 0.021 0.000 1.071 100 S CA -0.159 58.057 58.200 0.028 0.000 1.059 100 S CB 0.883 64.102 63.200 0.031 0.000 0.923 100 S HN 0.731 nan 8.310 nan 0.000 0.516 101 G N 3.068 111.878 108.800 0.017 0.000 2.707 101 G HA2 -0.110 3.853 3.960 0.004 0.000 0.686 101 G HA3 -0.110 3.853 3.960 0.004 0.000 0.686 101 G C -3.348 171.563 174.900 0.019 0.000 1.315 101 G CA -1.325 43.783 45.100 0.014 0.000 0.832 101 G HN 0.110 nan 8.290 nan 0.000 0.573 102 P HA 0.234 nan 4.420 nan 0.000 0.261 102 P C -0.150 177.168 177.300 0.030 0.000 1.183 102 P CA 0.457 63.580 63.100 0.038 0.000 0.761 102 P CB 0.552 32.281 31.700 0.049 0.000 0.785 103 R N 2.881 123.410 120.500 0.049 0.000 2.888 103 R HA 0.520 4.863 4.340 0.004 0.000 0.264 103 R C 0.299 176.547 176.300 -0.087 0.000 1.045 103 R CA -1.067 54.961 56.100 -0.121 0.000 0.962 103 R CB 1.734 31.800 30.300 -0.389 0.000 1.210 103 R HN 0.470 nan 8.270 nan 0.000 0.479 104 R N 0.897 121.265 120.500 -0.220 0.000 2.393 104 R HA 0.435 4.777 4.340 0.004 0.000 0.310 104 R C -0.909 175.222 176.300 -0.281 0.000 0.968 104 R CA -0.465 55.586 56.100 -0.080 0.000 0.867 104 R CB 1.207 31.492 30.300 -0.025 0.000 1.124 104 R HN 0.464 nan 8.270 nan 0.000 0.450 105 Y N 0.373 120.720 120.300 0.079 0.000 2.350 105 Y HA 0.288 4.840 4.550 0.003 0.000 0.338 105 Y C 0.163 176.031 175.900 -0.053 0.000 0.961 105 Y CA -0.742 57.361 58.100 0.005 0.000 1.100 105 Y CB 2.502 40.981 38.460 0.032 0.000 1.179 105 Y HN 0.402 nan 8.280 nan 0.000 0.454 106 T N 5.206 119.786 114.554 0.043 0.000 2.758 106 T HA 0.435 4.787 4.350 0.004 0.000 0.285 106 T C -0.383 174.290 174.700 -0.044 0.000 0.981 106 T CA -0.531 61.562 62.100 -0.013 0.000 0.965 106 T CB 0.353 69.205 68.868 -0.027 0.000 0.927 106 T HN 0.263 nan 8.240 nan 0.000 0.448 107 I N 3.569 124.097 120.570 -0.069 0.000 2.297 107 I HA 0.467 4.639 4.170 0.004 0.000 0.291 107 I C 0.611 176.686 176.117 -0.070 0.000 1.033 107 I CA -0.953 60.294 61.300 -0.089 0.000 1.253 107 I CB 0.133 38.078 38.000 -0.092 0.000 1.396 107 I HN 0.643 nan 8.210 nan 0.000 0.476 108 A N 5.789 128.578 122.820 -0.053 0.000 2.312 108 A HA 0.903 5.226 4.320 0.004 0.000 0.326 108 A C -0.163 177.407 177.584 -0.023 0.000 1.172 108 A CA -0.427 51.586 52.037 -0.041 0.000 0.821 108 A CB 1.147 20.131 19.000 -0.028 0.000 1.166 108 A HN 0.808 nan 8.150 nan 0.000 0.493 109 A N 1.371 124.174 122.820 -0.028 0.000 2.449 109 A HA 0.692 5.014 4.320 0.004 0.000 0.302 109 A C -1.371 176.218 177.584 0.009 0.000 1.048 109 A CA -0.431 51.606 52.037 -0.000 0.000 0.708 109 A CB 1.313 20.286 19.000 -0.045 0.000 1.274 109 A HN 1.591 nan 8.150 nan 0.000 0.410 110 L N 2.552 123.817 121.223 0.069 0.000 2.349 110 L HA 0.706 5.049 4.340 0.004 0.000 0.278 110 L C -1.420 175.552 176.870 0.170 0.000 0.996 110 L CA -0.272 54.622 54.840 0.089 0.000 0.825 110 L CB 1.162 43.274 42.059 0.088 0.000 1.243 110 L HN 0.609 nan 8.230 nan 0.000 0.412 111 L N 4.601 125.938 121.223 0.191 0.000 2.313 111 L HA 0.657 5.000 4.340 0.004 0.000 0.283 111 L C -0.184 177.044 176.870 0.597 0.000 1.013 111 L CA -0.341 54.721 54.840 0.371 0.000 0.816 111 L CB 1.682 43.886 42.059 0.241 0.000 1.236 111 L HN 0.631 nan 8.230 nan 0.000 0.419 112 S N 2.534 118.550 115.700 0.528 0.000 2.600 112 S HA 0.464 4.937 4.470 0.004 0.000 0.300 112 S C -1.984 172.631 174.600 0.026 0.000 1.087 112 S CA -1.110 57.274 58.200 0.307 0.000 0.965 112 S CB 2.304 65.604 63.200 0.167 0.000 1.089 112 S HN 0.368 nan 8.310 nan 0.000 0.496 113 P HA -0.055 nan 4.420 nan 0.000 0.218 113 P C 0.071 177.287 177.300 -0.140 0.000 1.148 113 P CA 1.378 64.055 63.100 -0.706 0.000 0.822 113 P CB 0.044 31.392 31.700 -0.587 0.000 0.784 114 Y N -2.032 118.240 120.300 -0.046 0.000 2.660 114 Y HA 0.424 4.976 4.550 0.003 0.000 0.254 114 Y C 0.605 176.609 175.900 0.172 0.000 1.176 114 Y CA -0.226 57.900 58.100 0.042 0.000 1.195 114 Y CB 0.860 39.260 38.460 -0.101 0.000 1.190 114 Y HN -0.167 nan 8.280 nan 0.000 0.535 115 S N 0.066 115.972 115.700 0.343 0.000 2.537 115 S HA 0.588 5.060 4.470 0.004 0.000 0.271 115 S C -1.754 172.999 174.600 0.253 0.000 1.148 115 S CA -0.514 57.823 58.200 0.229 0.000 0.868 115 S CB 0.799 64.068 63.200 0.115 0.000 1.115 115 S HN 0.227 nan 8.310 nan 0.000 0.461 116 Y N 0.288 120.609 120.300 0.034 0.000 2.597 116 Y HA 0.839 5.392 4.550 0.006 0.000 0.340 116 Y C -0.627 175.276 175.900 0.006 0.000 1.097 116 Y CA -0.777 57.340 58.100 0.028 0.000 1.037 116 Y CB 0.993 39.450 38.460 -0.005 0.000 1.305 116 Y HN 0.683 nan 8.280 nan 0.000 0.463 117 S N 0.692 116.503 115.700 0.185 0.000 2.599 117 S HA 0.833 5.306 4.470 0.004 0.000 0.294 117 S C -1.145 173.567 174.600 0.186 0.000 1.094 117 S CA -0.543 57.719 58.200 0.104 0.000 0.931 117 S CB 2.012 65.236 63.200 0.041 0.000 1.093 117 S HN 1.086 nan 8.310 nan 0.000 0.488 118 T N 1.122 115.757 114.554 0.134 0.000 2.916 118 T HA 0.681 5.034 4.350 0.004 0.000 0.298 118 T C -1.399 173.327 174.700 0.044 0.000 1.031 118 T CA -0.228 61.931 62.100 0.099 0.000 0.993 118 T CB 1.576 70.522 68.868 0.130 0.000 1.045 118 T HN 0.787 nan 8.240 nan 0.000 0.454 119 T N 3.102 117.663 114.554 0.013 0.000 2.886 119 T HA 0.753 5.106 4.350 0.004 0.000 0.292 119 T C -0.698 173.982 174.700 -0.034 0.000 1.012 119 T CA -0.584 61.514 62.100 -0.004 0.000 0.982 119 T CB 1.533 70.401 68.868 -0.001 0.000 1.018 119 T HN 0.846 nan 8.240 nan 0.000 0.451 120 A N 2.497 125.290 122.820 -0.045 0.000 2.292 120 A HA 0.750 5.072 4.320 0.004 0.000 0.319 120 A C -0.453 177.107 177.584 -0.040 0.000 1.206 120 A CA -0.596 51.399 52.037 -0.070 0.000 0.835 120 A CB 0.628 19.562 19.000 -0.111 0.000 1.164 120 A HN 0.679 nan 8.150 nan 0.000 0.505 121 V N 3.466 123.356 119.914 -0.041 0.000 2.357 121 V HA 0.421 4.543 4.120 0.004 0.000 0.284 121 V C -0.423 175.623 176.094 -0.080 0.000 1.018 121 V CA -0.441 61.831 62.300 -0.046 0.000 0.841 121 V CB 1.207 33.008 31.823 -0.038 0.000 0.991 121 V HN 0.605 nan 8.190 nan 0.000 0.437 122 V N 4.621 124.467 119.914 -0.112 0.000 2.407 122 V HA 0.675 4.797 4.120 0.004 0.000 0.291 122 V C 0.238 176.216 176.094 -0.193 0.000 1.018 122 V CA -0.297 61.854 62.300 -0.247 0.000 0.842 122 V CB 1.944 33.632 31.823 -0.225 0.000 0.996 122 V HN 1.010 nan 8.190 nan 0.000 0.426 123 T N 0.646 115.071 114.554 -0.215 0.000 2.916 123 T HA 0.502 4.855 4.350 0.004 0.000 0.292 123 T C -0.591 174.030 174.700 -0.132 0.000 1.055 123 T CA -0.824 61.197 62.100 -0.131 0.000 1.009 123 T CB 2.088 70.906 68.868 -0.083 0.000 1.118 123 T HN 0.407 nan 8.240 nan 0.000 0.497 124 N N 3.279 121.930 118.700 -0.081 0.000 2.527 124 N HA 0.393 5.135 4.740 0.004 0.000 0.236 124 N C -1.874 173.615 175.510 -0.036 0.000 0.999 124 N CA -1.402 51.611 53.050 -0.060 0.000 0.935 124 N CB 0.475 38.935 38.487 -0.044 0.000 1.132 124 N HN 0.667 nan 8.380 nan 0.000 0.511 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 125 P CB 0.000 31.701 31.700 0.002 0.000 0.726