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 1ict_1_G 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 0.000 175.010 174.990 0.033 0.000 1.270 10 C CA 0.000 59.038 59.018 0.033 0.000 1.963 10 C CB 0.000 27.784 27.740 0.073 0.000 2.134 11 P HA -0.002 nan 4.420 nan 0.000 0.220 11 P C -0.112 177.205 177.300 0.029 0.000 1.148 11 P CA 0.859 63.994 63.100 0.057 0.000 0.803 11 P CB 0.219 31.949 31.700 0.050 0.000 0.782 12 L N -1.358 119.803 121.223 -0.103 0.000 2.518 12 L HA 0.439 4.779 4.340 -0.000 0.000 0.262 12 L C -0.927 175.906 176.870 -0.061 0.000 0.982 12 L CA -0.611 54.183 54.840 -0.076 0.000 0.873 12 L CB 1.085 42.977 42.059 -0.278 0.000 1.198 12 L HN -0.213 nan 8.230 nan 0.000 0.427 13 M N 4.383 123.962 119.600 -0.035 0.000 2.478 13 M HA 0.781 5.261 4.480 -0.000 0.000 0.327 13 M C -1.491 174.733 176.300 -0.128 0.000 1.187 13 M CA -0.672 54.561 55.300 -0.111 0.000 1.022 13 M CB 1.797 34.344 32.600 -0.088 0.000 1.629 13 M HN 0.392 nan 8.290 nan 0.000 0.461 14 V N 3.319 123.120 119.914 -0.189 0.000 2.709 14 V HA 0.539 4.659 4.120 -0.000 0.000 0.308 14 V C -0.960 175.031 176.094 -0.173 0.000 1.062 14 V CA -0.855 61.352 62.300 -0.155 0.000 0.901 14 V CB 2.149 33.889 31.823 -0.137 0.000 1.003 14 V HN 0.830 nan 8.190 nan 0.000 0.425 15 K N 2.640 122.959 120.400 -0.135 0.000 2.371 15 K HA 0.872 5.191 4.320 -0.000 0.000 0.251 15 K C -1.909 174.620 176.600 -0.118 0.000 0.934 15 K CA -0.510 55.704 56.287 -0.122 0.000 0.798 15 K CB 2.370 34.816 32.500 -0.089 0.000 1.204 15 K HN 0.485 nan 8.250 nan 0.000 0.427 16 V N 4.962 124.796 119.914 -0.133 0.000 2.638 16 V HA 0.492 4.611 4.120 -0.000 0.000 0.306 16 V C -0.981 175.028 176.094 -0.141 0.000 1.052 16 V CA -0.899 61.305 62.300 -0.160 0.000 0.885 16 V CB 1.664 33.338 31.823 -0.247 0.000 0.999 16 V HN 0.651 nan 8.190 nan 0.000 0.424 17 L N 3.208 124.369 121.223 -0.104 0.000 2.381 17 L HA 0.552 4.892 4.340 -0.000 0.000 0.274 17 L C -0.559 176.302 176.870 -0.014 0.000 0.988 17 L CA -0.523 54.287 54.840 -0.050 0.000 0.824 17 L CB 2.042 44.097 42.059 -0.007 0.000 1.263 17 L HN 0.558 nan 8.230 nan 0.000 0.410 18 D N 2.202 122.614 120.400 0.020 0.000 2.371 18 D HA 0.214 4.854 4.640 -0.000 0.000 0.256 18 D C 0.601 177.022 176.300 0.202 0.000 1.193 18 D CA 0.089 54.186 54.000 0.162 0.000 0.881 18 D CB 2.127 43.071 40.800 0.241 0.000 1.143 18 D HN 0.669 nan 8.370 nan 0.000 0.473 19 A N 3.551 126.529 122.820 0.264 0.000 2.178 19 A HA 0.040 4.360 4.320 -0.000 0.000 0.211 19 A C 1.984 179.677 177.584 0.182 0.000 1.157 19 A CA 0.292 52.443 52.037 0.190 0.000 0.780 19 A CB 0.131 19.233 19.000 0.169 0.000 0.828 19 A HN 0.496 nan 8.150 nan 0.000 0.476 20 V N 0.346 120.414 119.914 0.258 0.000 2.302 20 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 20 V C 2.189 178.375 176.094 0.153 0.000 1.036 20 V CA 1.853 64.264 62.300 0.184 0.000 1.020 20 V CB -0.791 31.155 31.823 0.204 0.000 0.657 20 V HN 0.583 nan 8.190 nan 0.000 0.453 21 R N 0.918 121.529 120.500 0.185 0.000 2.334 21 R HA 0.351 4.691 4.340 -0.000 0.000 0.216 21 R C 1.316 177.678 176.300 0.103 0.000 0.905 21 R CA 0.580 56.758 56.100 0.131 0.000 1.064 21 R CB 0.016 30.397 30.300 0.135 0.000 1.046 21 R HN 0.511 nan 8.270 nan 0.000 0.508 22 G N 1.717 110.583 108.800 0.109 0.000 2.359 22 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.298 22 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.298 22 G C -0.394 174.547 174.900 0.068 0.000 1.030 22 G CA 0.618 45.766 45.100 0.080 0.000 1.149 22 G HN 0.340 nan 8.290 nan 0.000 0.512 23 S N -0.327 115.420 115.700 0.077 0.000 2.671 23 S HA 0.751 5.221 4.470 -0.000 0.000 0.277 23 S C -2.973 171.653 174.600 0.042 0.000 1.165 23 S CA -1.098 57.137 58.200 0.058 0.000 0.822 23 S CB 2.470 65.712 63.200 0.069 0.000 1.150 23 S HN 0.131 nan 8.310 nan 0.000 0.479 24 P HA 0.323 nan 4.420 nan 0.000 0.276 24 P C -1.420 175.867 177.300 -0.022 0.000 1.230 24 P CA -0.217 62.875 63.100 -0.013 0.000 0.776 24 P CB 0.348 32.041 31.700 -0.011 0.000 0.888 25 A N 5.393 128.136 122.820 -0.129 0.000 2.797 25 A HA 0.202 4.522 4.320 -0.000 0.000 0.296 25 A C 0.494 177.987 177.584 -0.152 0.000 1.580 25 A CA -0.280 51.587 52.037 -0.284 0.000 1.277 25 A CB -1.080 17.467 19.000 -0.755 0.000 1.101 25 A HN 0.390 nan 8.150 nan 0.000 0.562 26 I N 1.441 122.039 120.570 0.046 0.000 2.710 26 I HA -0.033 4.137 4.170 -0.000 0.000 0.286 26 I C 0.964 177.111 176.117 0.051 0.000 1.181 26 I CA 0.341 61.663 61.300 0.038 0.000 1.430 26 I CB -0.724 37.308 38.000 0.053 0.000 1.367 26 I HN 0.808 nan 8.210 nan 0.000 0.577 27 N N 2.673 121.370 118.700 -0.005 0.000 2.735 27 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 27 N C -0.830 174.668 175.510 -0.020 0.000 1.083 27 N CA 0.334 53.377 53.050 -0.011 0.000 0.703 27 N CB -0.664 37.828 38.487 0.010 0.000 1.005 27 N HN 0.392 nan 8.380 nan 0.000 0.550 28 V N 0.324 120.188 119.914 -0.083 0.000 2.498 28 V HA 0.627 4.747 4.120 -0.000 0.000 0.279 28 V C 1.023 177.044 176.094 -0.121 0.000 1.048 28 V CA -0.478 61.750 62.300 -0.121 0.000 0.967 28 V CB 1.378 33.038 31.823 -0.271 0.000 0.988 28 V HN 0.394 nan 8.190 nan 0.000 0.473 29 A N 5.325 128.090 122.820 -0.093 0.000 2.454 29 A HA 0.546 4.866 4.320 -0.000 0.000 0.260 29 A C -0.287 177.203 177.584 -0.156 0.000 1.106 29 A CA -0.091 51.871 52.037 -0.126 0.000 0.780 29 A CB 0.082 19.056 19.000 -0.042 0.000 1.044 29 A HN 0.732 nan 8.150 nan 0.000 0.498 30 V N 5.012 124.771 119.914 -0.259 0.000 2.487 30 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 30 V C -0.538 175.354 176.094 -0.336 0.000 1.028 30 V CA -0.572 61.602 62.300 -0.209 0.000 0.860 30 V CB 1.498 33.221 31.823 -0.166 0.000 0.991 30 V HN 0.905 nan 8.190 nan 0.000 0.427 31 H N 3.217 122.243 119.070 -0.073 0.000 2.800 31 H HA 0.480 5.036 4.556 -0.000 0.000 0.322 31 H C -0.661 174.569 175.328 -0.164 0.000 0.979 31 H CA -0.312 55.641 56.048 -0.159 0.000 1.277 31 H CB 2.192 31.875 29.762 -0.132 0.000 1.484 31 H HN 0.427 nan 8.280 nan 0.000 0.512 32 V N 4.557 124.429 119.914 -0.070 0.000 2.785 32 V HA 0.310 4.430 4.120 -0.000 0.000 0.300 32 V C -0.002 176.018 176.094 -0.125 0.000 1.062 32 V CA -0.021 62.328 62.300 0.080 0.000 1.029 32 V CB 0.763 32.754 31.823 0.280 0.000 1.024 32 V HN 0.478 nan 8.190 nan 0.000 0.477 33 F N 1.460 121.514 119.950 0.174 0.000 2.726 33 F HA 0.800 5.327 4.527 -0.000 0.000 0.324 33 F C 0.012 175.824 175.800 0.021 0.000 1.140 33 F CA -0.996 57.086 58.000 0.137 0.000 0.964 33 F CB 1.959 40.964 39.000 0.009 0.000 1.399 33 F HN 0.337 nan 8.300 nan 0.000 0.491 34 R N 1.368 122.043 120.500 0.291 0.000 2.560 34 R HA 0.279 4.619 4.340 -0.000 0.000 0.267 34 R C -1.818 174.508 176.300 0.043 0.000 1.150 34 R CA -0.786 55.231 56.100 -0.139 0.000 0.997 34 R CB 1.557 31.494 30.300 -0.604 0.000 1.250 34 R HN 0.648 nan 8.270 nan 0.000 0.433 35 K N 2.863 123.199 120.400 -0.107 0.000 2.402 35 K HA 0.226 4.546 4.320 -0.000 0.000 0.285 35 K C -0.076 176.392 176.600 -0.219 0.000 1.054 35 K CA 0.271 56.349 56.287 -0.349 0.000 1.001 35 K CB 0.909 33.082 32.500 -0.544 0.000 0.946 35 K HN 0.615 nan 8.250 nan 0.000 0.473 36 A N 3.005 125.729 122.820 -0.159 0.000 2.296 36 A HA 0.342 4.662 4.320 -0.000 0.000 0.264 36 A C 1.097 178.612 177.584 -0.115 0.000 1.097 36 A CA 0.373 52.352 52.037 -0.098 0.000 0.811 36 A CB 0.464 19.435 19.000 -0.048 0.000 1.072 36 A HN 0.871 nan 8.150 nan 0.000 0.495 37 A N -0.779 121.995 122.820 -0.077 0.000 2.168 37 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 37 A C 1.295 178.835 177.584 -0.072 0.000 1.152 37 A CA 1.815 53.809 52.037 -0.072 0.000 0.716 37 A CB -0.523 18.450 19.000 -0.046 0.000 0.794 37 A HN 0.825 nan 8.150 nan 0.000 0.465 38 D N -0.608 119.749 120.400 -0.071 0.000 2.349 38 D HA 0.083 4.723 4.640 -0.000 0.000 0.224 38 D C -0.125 176.119 176.300 -0.094 0.000 1.029 38 D CA 0.689 54.650 54.000 -0.066 0.000 0.879 38 D CB -0.230 40.543 40.800 -0.045 0.000 0.906 38 D HN 0.437 nan 8.370 nan 0.000 0.528 39 D N -0.255 120.064 120.400 -0.135 0.000 2.872 39 D HA -0.156 4.484 4.640 -0.000 0.000 0.248 39 D C -1.249 174.913 176.300 -0.231 0.000 1.104 39 D CA 1.227 55.115 54.000 -0.186 0.000 0.784 39 D CB -1.104 39.612 40.800 -0.140 0.000 1.036 39 D HN 0.214 nan 8.370 nan 0.000 0.426 40 T N -1.728 112.649 114.554 -0.295 0.000 2.733 40 T HA 0.359 4.709 4.350 -0.000 0.000 0.312 40 T C -0.772 173.738 174.700 -0.317 0.000 1.590 40 T CA -1.040 60.874 62.100 -0.312 0.000 1.005 40 T CB 0.181 68.979 68.868 -0.118 0.000 1.528 40 T HN 0.195 nan 8.240 nan 0.000 0.496 41 W N 1.990 123.253 121.300 -0.063 0.000 2.497 41 W HA 0.429 5.089 4.660 -0.000 0.000 0.354 41 W C 0.784 177.347 176.519 0.074 0.000 1.111 41 W CA -0.302 57.002 57.345 -0.068 0.000 1.510 41 W CB 0.410 29.709 29.460 -0.268 0.000 1.466 41 W HN 0.620 nan 8.180 nan 0.000 0.409 42 E N 5.498 125.930 120.200 0.386 0.000 2.175 42 E HA 0.299 4.649 4.350 -0.000 0.000 0.278 42 E C -2.346 174.501 176.600 0.413 0.000 0.969 42 E CA -2.513 54.076 56.400 0.315 0.000 0.796 42 E CB 1.533 31.328 29.700 0.159 0.000 1.104 42 E HN 0.019 nan 8.360 nan 0.000 0.395 43 P HA -0.024 nan 4.420 nan 0.000 0.262 43 P C -0.861 176.512 177.300 0.122 0.000 1.182 43 P CA 0.440 63.585 63.100 0.076 0.000 0.761 43 P CB 0.198 31.917 31.700 0.033 0.000 0.795 44 F N 3.647 123.529 119.950 -0.112 0.000 2.495 44 F HA 0.578 5.105 4.527 -0.000 0.000 0.272 44 F C 0.194 175.978 175.800 -0.027 0.000 0.919 44 F CA 0.491 58.487 58.000 -0.007 0.000 1.178 44 F CB 0.284 39.342 39.000 0.096 0.000 1.030 44 F HN 0.346 nan 8.300 nan 0.000 0.777 45 A N -0.429 122.395 122.820 0.006 0.000 2.602 45 A HA 0.712 5.032 4.320 -0.000 0.000 0.290 45 A C -1.227 176.295 177.584 -0.103 0.000 1.114 45 A CA -0.044 51.931 52.037 -0.103 0.000 0.683 45 A CB 1.139 20.117 19.000 -0.037 0.000 1.281 45 A HN 0.181 nan 8.150 nan 0.000 0.416 46 S N -1.158 114.464 115.700 -0.131 0.000 2.548 46 S HA 0.719 5.189 4.470 -0.000 0.000 0.278 46 S C -0.435 174.046 174.600 -0.199 0.000 1.150 46 S CA 0.436 58.511 58.200 -0.208 0.000 0.907 46 S CB 1.099 64.201 63.200 -0.162 0.000 1.108 46 S HN 2.479 nan 8.310 nan 0.000 0.459 47 G N 2.576 111.226 108.800 -0.250 0.000 2.619 47 G HA2 0.668 4.628 3.960 -0.000 0.000 0.305 47 G HA3 0.668 4.628 3.960 -0.000 0.000 0.305 47 G C -2.195 172.591 174.900 -0.190 0.000 1.330 47 G CA -0.758 44.235 45.100 -0.179 0.000 0.789 47 G HN 0.679 nan 8.290 nan 0.000 0.487 48 K N 0.733 121.052 120.400 -0.134 0.000 2.513 48 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 48 K C -0.270 176.270 176.600 -0.099 0.000 0.939 48 K CA -0.696 55.521 56.287 -0.117 0.000 0.793 48 K CB 2.137 34.584 32.500 -0.087 0.000 1.241 48 K HN 0.810 nan 8.250 nan 0.000 0.431 49 T N -0.297 114.190 114.554 -0.110 0.000 2.946 49 T HA -0.002 4.348 4.350 -0.000 0.000 0.311 49 T C 0.952 175.612 174.700 -0.067 0.000 1.063 49 T CA -0.421 61.616 62.100 -0.105 0.000 1.139 49 T CB 0.624 69.412 68.868 -0.133 0.000 0.994 49 T HN 0.596 nan 8.240 nan 0.000 0.547 50 S N 1.812 117.481 115.700 -0.051 0.000 2.562 50 S HA 0.138 4.608 4.470 -0.000 0.000 0.256 50 S C 1.268 175.859 174.600 -0.016 0.000 1.248 50 S CA -0.139 58.049 58.200 -0.020 0.000 0.988 50 S CB 0.111 63.317 63.200 0.009 0.000 1.035 50 S HN 0.864 nan 8.310 nan 0.000 0.548 51 E N -0.066 120.134 120.200 -0.001 0.000 2.107 51 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 51 E C 1.975 178.576 176.600 0.002 0.000 0.982 51 E CA 0.901 57.303 56.400 0.003 0.000 0.809 51 E CB -0.267 29.437 29.700 0.007 0.000 0.756 51 E HN 0.587 nan 8.360 nan 0.000 0.459 52 S N -1.524 114.180 115.700 0.006 0.000 2.562 52 S HA 0.076 4.546 4.470 -0.000 0.000 0.221 52 S C 1.274 175.866 174.600 -0.014 0.000 0.975 52 S CA 0.915 59.119 58.200 0.006 0.000 0.918 52 S CB -0.043 63.172 63.200 0.025 0.000 0.772 52 S HN 0.546 nan 8.310 nan 0.000 0.531 53 G N 0.628 109.408 108.800 -0.033 0.000 2.175 53 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 53 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 53 G C -0.199 174.642 174.900 -0.099 0.000 0.982 53 G CA 0.228 45.286 45.100 -0.070 0.000 0.641 53 G HN 0.584 nan 8.290 nan 0.000 0.527 54 E N -0.910 119.235 120.200 -0.091 0.000 2.312 54 E HA 0.721 5.071 4.350 -0.000 0.000 0.259 54 E C -0.563 175.896 176.600 -0.234 0.000 1.122 54 E CA -0.782 55.504 56.400 -0.190 0.000 0.922 54 E CB 1.637 31.237 29.700 -0.166 0.000 1.109 54 E HN 0.296 nan 8.360 nan 0.000 0.442 55 L N 1.919 122.904 121.223 -0.397 0.000 2.573 55 L HA 0.223 4.563 4.340 -0.000 0.000 0.260 55 L C -1.510 175.151 176.870 -0.350 0.000 0.997 55 L CA -0.175 54.502 54.840 -0.272 0.000 0.890 55 L CB 0.690 42.634 42.059 -0.190 0.000 1.179 55 L HN 0.542 nan 8.230 nan 0.000 0.439 56 H N 2.777 121.815 119.070 -0.054 0.000 2.544 56 H HA 0.602 5.158 4.556 -0.000 0.000 0.342 56 H C 0.752 176.045 175.328 -0.057 0.000 1.185 56 H CA -0.115 55.902 56.048 -0.051 0.000 1.264 56 H CB 1.785 31.522 29.762 -0.042 0.000 1.607 56 H HN 0.751 nan 8.280 nan 0.000 0.550 57 G N 1.102 109.950 108.800 0.080 0.000 2.221 57 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 57 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 57 G C 0.921 175.798 174.900 -0.037 0.000 1.041 57 G CA 0.517 45.622 45.100 0.009 0.000 0.807 57 G HN 0.560 nan 8.290 nan 0.000 0.502 58 L N -1.283 119.909 121.223 -0.052 0.000 2.156 58 L HA 0.206 4.546 4.340 -0.000 0.000 0.208 58 L C 1.703 178.518 176.870 -0.092 0.000 1.095 58 L CA 1.912 56.711 54.840 -0.068 0.000 0.770 58 L CB 0.139 42.170 42.059 -0.046 0.000 0.914 58 L HN 0.529 nan 8.230 nan 0.000 0.439 59 T N -2.142 112.359 114.554 -0.089 0.000 2.711 59 T HA 0.439 4.789 4.350 -0.000 0.000 0.302 59 T C -1.138 173.524 174.700 -0.063 0.000 1.373 59 T CA -0.262 61.783 62.100 -0.092 0.000 1.000 59 T CB 1.754 70.642 68.868 0.033 0.000 1.483 59 T HN 0.095 nan 8.240 nan 0.000 0.499 60 T N -0.186 114.367 114.554 -0.002 0.000 2.896 60 T HA 0.545 4.895 4.350 -0.000 0.000 0.297 60 T C 0.864 175.636 174.700 0.120 0.000 1.108 60 T CA -0.588 61.533 62.100 0.034 0.000 1.004 60 T CB 1.840 70.723 68.868 0.025 0.000 1.159 60 T HN 0.638 nan 8.240 nan 0.000 0.499 61 E N 1.393 121.667 120.200 0.124 0.000 2.119 61 E HA -0.320 4.030 4.350 -0.000 0.000 0.221 61 E C 2.091 178.808 176.600 0.196 0.000 1.062 61 E CA 2.588 59.093 56.400 0.175 0.000 0.894 61 E CB -0.145 29.622 29.700 0.112 0.000 0.785 61 E HN 0.819 nan 8.360 nan 0.000 0.472 62 E N 0.520 120.802 120.200 0.137 0.000 2.209 62 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 62 E C 1.309 178.006 176.600 0.163 0.000 0.993 62 E CA 1.828 58.302 56.400 0.125 0.000 0.819 62 E CB -0.518 29.231 29.700 0.082 0.000 0.745 62 E HN 0.766 nan 8.360 nan 0.000 0.477 63 E N -0.696 119.627 120.200 0.205 0.000 2.476 63 E HA 0.052 4.402 4.350 -0.000 0.000 0.196 63 E C 0.068 176.975 176.600 0.510 0.000 1.029 63 E CA -0.541 56.020 56.400 0.267 0.000 0.896 63 E CB -0.218 29.577 29.700 0.158 0.000 1.012 63 E HN 0.022 nan 8.360 nan 0.000 0.475 64 F N 3.700 123.806 119.950 0.259 0.000 2.759 64 F HA 0.187 4.714 4.527 -0.000 0.000 0.322 64 F C 0.398 176.295 175.800 0.161 0.000 1.199 64 F CA -2.250 55.893 58.000 0.237 0.000 1.272 64 F CB -0.285 38.797 39.000 0.136 0.000 1.467 64 F HN -0.102 nan 8.300 nan 0.000 0.561 65 V N -0.217 119.860 119.914 0.271 0.000 3.432 65 V HA 0.132 4.252 4.120 -0.000 0.000 0.304 65 V C 0.702 176.799 176.094 0.005 0.000 1.107 65 V CA -0.784 61.582 62.300 0.111 0.000 1.153 65 V CB 0.563 32.471 31.823 0.141 0.000 1.072 65 V HN 0.422 nan 8.190 nan 0.000 0.485 66 E N 1.381 121.565 120.200 -0.027 0.000 2.360 66 E HA 0.540 4.890 4.350 -0.000 0.000 0.269 66 E C 0.045 176.644 176.600 -0.000 0.000 1.022 66 E CA 0.913 57.280 56.400 -0.054 0.000 0.887 66 E CB 0.799 30.471 29.700 -0.048 0.000 0.990 66 E HN 1.261 nan 8.360 nan 0.000 0.426 67 G N 3.057 111.868 108.800 0.018 0.000 2.340 67 G HA2 0.263 4.223 3.960 -0.000 0.000 0.299 67 G HA3 0.263 4.223 3.960 -0.000 0.000 0.299 67 G C -1.249 173.606 174.900 -0.076 0.000 1.291 67 G CA -0.833 44.227 45.100 -0.067 0.000 0.841 67 G HN 0.465 nan 8.290 nan 0.000 0.500 68 I N 1.428 121.893 120.570 -0.174 0.000 2.330 68 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 68 I C -0.896 175.163 176.117 -0.097 0.000 1.025 68 I CA -0.518 60.722 61.300 -0.099 0.000 1.197 68 I CB 0.727 38.699 38.000 -0.047 0.000 1.358 68 I HN 0.289 nan 8.210 nan 0.000 0.467 69 Y N 5.205 125.320 120.300 -0.307 0.000 2.334 69 Y HA 0.391 4.941 4.550 -0.000 0.000 0.328 69 Y C 0.338 176.217 175.900 -0.035 0.000 1.130 69 Y CA -0.766 57.205 58.100 -0.215 0.000 1.163 69 Y CB 1.219 39.388 38.460 -0.486 0.000 1.207 69 Y HN 0.393 nan 8.280 nan 0.000 0.471 70 K N 2.448 122.948 120.400 0.165 0.000 2.483 70 K HA 0.607 4.927 4.320 -0.000 0.000 0.256 70 K C -1.926 174.772 176.600 0.162 0.000 0.961 70 K CA -0.505 55.779 56.287 -0.005 0.000 0.873 70 K CB 0.903 32.990 32.500 -0.688 0.000 1.107 70 K HN 0.530 nan 8.250 nan 0.000 0.432 71 V N 4.213 124.238 119.914 0.185 0.000 2.383 71 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 71 V C -0.226 175.894 176.094 0.044 0.000 1.036 71 V CA -0.476 61.910 62.300 0.143 0.000 0.889 71 V CB 1.083 32.971 31.823 0.108 0.000 0.985 71 V HN 0.813 nan 8.190 nan 0.000 0.459 72 E N 5.453 125.690 120.200 0.062 0.000 2.145 72 E HA 0.547 4.897 4.350 -0.000 0.000 0.270 72 E C -1.200 175.384 176.600 -0.027 0.000 0.906 72 E CA -0.618 55.760 56.400 -0.037 0.000 0.761 72 E CB 1.266 30.928 29.700 -0.063 0.000 1.116 72 E HN 0.664 nan 8.360 nan 0.000 0.408 73 I N 3.866 124.385 120.570 -0.085 0.000 2.330 73 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 73 I C -0.352 175.726 176.117 -0.064 0.000 1.001 73 I CA -0.887 60.355 61.300 -0.098 0.000 1.193 73 I CB 1.369 39.270 38.000 -0.165 0.000 1.345 73 I HN 0.538 nan 8.210 nan 0.000 0.461 74 D N 4.692 125.081 120.400 -0.018 0.000 2.383 74 D HA 0.030 4.669 4.640 -0.000 0.000 0.245 74 D C 1.281 177.570 176.300 -0.019 0.000 1.263 74 D CA -0.166 53.855 54.000 0.035 0.000 0.936 74 D CB 0.865 41.709 40.800 0.072 0.000 1.053 74 D HN 0.676 nan 8.370 nan 0.000 0.507 75 T N 0.680 115.223 114.554 -0.018 0.000 3.067 75 T HA -0.023 4.327 4.350 -0.000 0.000 0.257 75 T C 1.685 176.438 174.700 0.089 0.000 1.105 75 T CA 0.277 62.348 62.100 -0.047 0.000 1.104 75 T CB -0.028 68.825 68.868 -0.025 0.000 0.925 75 T HN 0.314 nan 8.240 nan 0.000 0.498 76 K N 1.360 121.843 120.400 0.138 0.000 2.025 76 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 76 K C 2.345 179.032 176.600 0.145 0.000 1.049 76 K CA 1.433 57.825 56.287 0.174 0.000 0.933 76 K CB -0.238 32.329 32.500 0.112 0.000 0.714 76 K HN 0.302 nan 8.250 nan 0.000 0.438 77 S N -0.159 115.597 115.700 0.094 0.000 2.453 77 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 77 S C 1.440 176.071 174.600 0.052 0.000 1.005 77 S CA 0.653 58.895 58.200 0.070 0.000 0.949 77 S CB -0.318 62.915 63.200 0.055 0.000 0.774 77 S HN 0.407 nan 8.310 nan 0.000 0.510 78 Y N 0.744 120.964 120.300 -0.133 0.000 2.200 78 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 78 Y C 1.726 177.498 175.900 -0.214 0.000 1.137 78 Y CA 1.147 59.085 58.100 -0.271 0.000 1.163 78 Y CB -0.384 37.765 38.460 -0.518 0.000 0.988 78 Y HN 0.283 nan 8.280 nan 0.000 0.518 79 W N 0.623 121.959 121.300 0.060 0.000 2.409 79 W HA -0.060 4.600 4.660 0.000 0.000 0.299 79 W C 2.599 179.090 176.519 -0.047 0.000 1.203 79 W CA 0.900 58.234 57.345 -0.018 0.000 1.298 79 W CB -0.209 29.299 29.460 0.081 0.000 1.127 79 W HN -0.109 nan 8.180 nan 0.000 0.528 80 K N 0.932 121.455 120.400 0.206 0.000 2.063 80 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 80 K C 2.140 178.772 176.600 0.053 0.000 1.048 80 K CA 1.750 58.104 56.287 0.111 0.000 0.928 80 K CB -0.358 32.192 32.500 0.083 0.000 0.713 80 K HN 0.070 nan 8.250 nan 0.000 0.442 81 A N 0.880 123.704 122.820 0.008 0.000 1.969 81 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 81 A C 1.896 179.459 177.584 -0.035 0.000 1.169 81 A CA 1.009 53.031 52.037 -0.026 0.000 0.635 81 A CB -0.381 18.583 19.000 -0.059 0.000 0.810 81 A HN 0.339 nan 8.150 nan 0.000 0.445 82 L N -1.409 119.788 121.223 -0.044 0.000 2.599 82 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 82 L C 1.770 178.663 176.870 0.039 0.000 1.141 82 L CA 0.579 55.408 54.840 -0.019 0.000 0.877 82 L CB -0.214 41.830 42.059 -0.025 0.000 1.009 82 L HN 0.597 nan 8.230 nan 0.000 0.447 83 G N 0.488 109.317 108.800 0.048 0.000 2.213 83 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 83 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 83 G C 0.263 175.199 174.900 0.060 0.000 0.991 83 G CA -0.278 44.849 45.100 0.046 0.000 0.629 83 G HN 0.252 nan 8.290 nan 0.000 0.517 84 I N 2.371 122.999 120.570 0.096 0.000 2.396 84 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 84 I C 0.850 177.018 176.117 0.085 0.000 0.999 84 I CA -0.202 61.141 61.300 0.071 0.000 1.310 84 I CB 1.783 39.796 38.000 0.022 0.000 1.404 84 I HN 0.272 nan 8.210 nan 0.000 0.496 85 S N 7.324 123.048 115.700 0.040 0.000 2.409 85 S HA 0.430 4.900 4.470 -0.000 0.000 0.308 85 S C -1.974 172.596 174.600 -0.050 0.000 1.080 85 S CA -1.245 56.971 58.200 0.027 0.000 1.081 85 S CB 0.224 63.441 63.200 0.027 0.000 1.009 85 S HN 0.413 nan 8.310 nan 0.000 0.502 86 P HA 0.179 nan 4.420 nan 0.000 0.274 86 P C 0.160 177.336 177.300 -0.207 0.000 1.246 86 P CA -0.616 62.428 63.100 -0.093 0.000 0.795 86 P CB 0.676 32.530 31.700 0.256 0.000 1.006 87 F N 0.788 120.436 119.950 -0.504 0.000 2.188 87 F HA 0.067 4.594 4.527 -0.000 0.000 0.289 87 F C 1.097 176.701 175.800 -0.326 0.000 1.082 87 F CA 0.574 58.238 58.000 -0.560 0.000 1.282 87 F CB -0.499 38.007 39.000 -0.823 0.000 1.060 87 F HN 0.292 nan 8.300 nan 0.000 0.493 88 H N 0.788 119.999 119.070 0.235 0.000 2.690 88 H HA 0.095 4.651 4.556 -0.000 0.000 0.365 88 H C 1.139 176.447 175.328 -0.034 0.000 1.142 88 H CA 0.201 56.329 56.048 0.133 0.000 1.417 88 H CB 0.494 30.398 29.762 0.236 0.000 1.446 88 H HN 0.124 nan 8.280 nan 0.000 0.599 89 E N 0.854 121.035 120.200 -0.031 0.000 2.122 89 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 89 E C -0.089 176.461 176.600 -0.083 0.000 0.977 89 E CA 0.975 57.286 56.400 -0.148 0.000 0.820 89 E CB 0.168 29.672 29.700 -0.328 0.000 0.770 89 E HN 0.801 nan 8.360 nan 0.000 0.462 90 H N -3.082 116.023 119.070 0.057 0.000 2.969 90 H HA 0.620 5.176 4.556 -0.000 0.000 0.304 90 H C -1.465 173.778 175.328 -0.143 0.000 1.400 90 H CA -0.817 55.210 56.048 -0.034 0.000 1.182 90 H CB 0.528 30.270 29.762 -0.032 0.000 1.865 90 H HN -0.029 nan 8.280 nan 0.000 0.512 91 A N 1.262 124.035 122.820 -0.079 0.000 2.271 91 A HA 0.567 4.886 4.320 -0.000 0.000 0.317 91 A C -0.502 176.990 177.584 -0.153 0.000 1.245 91 A CA -0.685 51.086 52.037 -0.443 0.000 0.857 91 A CB 0.421 18.786 19.000 -1.058 0.000 1.175 91 A HN 0.636 nan 8.150 nan 0.000 0.512 92 E N 0.817 121.013 120.200 -0.007 0.000 2.221 92 E HA 0.610 4.960 4.350 -0.000 0.000 0.268 92 E C -1.300 175.324 176.600 0.040 0.000 0.933 92 E CA -0.867 55.523 56.400 -0.017 0.000 0.809 92 E CB 2.370 32.056 29.700 -0.024 0.000 1.190 92 E HN 0.336 nan 8.360 nan 0.000 0.406 93 V N 2.338 122.268 119.914 0.027 0.000 2.501 93 V HA 0.143 4.263 4.120 -0.000 0.000 0.277 93 V C -0.710 175.478 176.094 0.157 0.000 1.004 93 V CA -0.770 61.572 62.300 0.070 0.000 0.862 93 V CB 1.400 33.225 31.823 0.003 0.000 1.035 93 V HN 0.386 nan 8.190 nan 0.000 0.448 94 V N 6.603 126.615 119.914 0.164 0.000 2.348 94 V HA 0.601 4.721 4.120 -0.000 0.000 0.270 94 V C -0.216 176.078 176.094 0.333 0.000 1.037 94 V CA -0.248 62.184 62.300 0.220 0.000 0.872 94 V CB 0.392 32.312 31.823 0.162 0.000 1.002 94 V HN 0.749 nan 8.190 nan 0.000 0.464 95 F N 1.596 121.585 119.950 0.064 0.000 2.629 95 F HA 0.799 5.326 4.527 -0.000 0.000 0.316 95 F C -0.211 175.616 175.800 0.045 0.000 1.081 95 F CA -0.871 57.146 58.000 0.029 0.000 0.954 95 F CB 1.872 40.843 39.000 -0.050 0.000 1.337 95 F HN 0.149 nan 8.300 nan 0.000 0.474 96 T N 2.196 116.698 114.554 -0.086 0.000 2.749 96 T HA 0.660 5.010 4.350 -0.000 0.000 0.287 96 T C -0.221 174.325 174.700 -0.258 0.000 0.970 96 T CA -0.352 61.637 62.100 -0.185 0.000 0.980 96 T CB 0.990 69.837 68.868 -0.036 0.000 0.924 96 T HN 0.857 nan 8.240 nan 0.000 0.456 97 A N 3.811 126.355 122.820 -0.460 0.000 2.301 97 A HA 0.621 4.940 4.320 -0.000 0.000 0.312 97 A C 0.814 178.264 177.584 -0.224 0.000 1.182 97 A CA -0.703 51.054 52.037 -0.466 0.000 0.826 97 A CB 0.122 18.474 19.000 -1.079 0.000 1.134 97 A HN 0.901 nan 8.150 nan 0.000 0.501 98 N N 1.029 119.740 118.700 0.017 0.000 2.741 98 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 98 N C 0.618 176.117 175.510 -0.018 0.000 1.115 98 N CA 1.190 54.219 53.050 -0.035 0.000 0.724 98 N CB -1.050 37.327 38.487 -0.183 0.000 1.090 98 N HN 0.968 nan 8.380 nan 0.000 0.558 99 D N -0.398 120.013 120.400 0.017 0.000 2.123 99 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 99 D C 0.375 176.683 176.300 0.013 0.000 0.992 99 D CA 1.024 55.030 54.000 0.011 0.000 0.833 99 D CB -0.255 40.561 40.800 0.027 0.000 0.954 99 D HN 0.147 nan 8.370 nan 0.000 0.455 100 S N 0.241 115.956 115.700 0.024 0.000 2.489 100 S HA 0.539 5.009 4.470 -0.000 0.000 0.237 100 S C 0.373 174.976 174.600 0.004 0.000 1.220 100 S CA -0.021 58.187 58.200 0.014 0.000 1.231 100 S CB 0.476 63.688 63.200 0.020 0.000 0.900 100 S HN 0.795 nan 8.310 nan 0.000 0.492 101 G N 2.401 111.199 108.800 -0.003 0.000 2.662 101 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 101 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 101 G C -3.451 171.437 174.900 -0.020 0.000 1.271 101 G CA -1.427 43.667 45.100 -0.010 0.000 0.816 101 G HN 0.207 nan 8.290 nan 0.000 0.608 102 P HA 0.482 nan 4.420 nan 0.000 0.266 102 P C 0.208 177.478 177.300 -0.051 0.000 1.195 102 P CA 0.196 63.279 63.100 -0.028 0.000 0.768 102 P CB 0.729 32.431 31.700 0.004 0.000 0.838 103 R N 1.479 121.925 120.500 -0.090 0.000 2.817 103 R HA 0.550 4.890 4.340 -0.000 0.000 0.268 103 R C -1.050 175.096 176.300 -0.256 0.000 1.027 103 R CA -0.938 55.011 56.100 -0.252 0.000 0.928 103 R CB 1.596 31.596 30.300 -0.501 0.000 1.228 103 R HN 0.250 nan 8.270 nan 0.000 0.469 104 R N 1.872 122.188 120.500 -0.307 0.000 2.310 104 R HA 0.404 4.744 4.340 -0.000 0.000 0.324 104 R C -1.278 174.875 176.300 -0.245 0.000 0.955 104 R CA -0.354 55.665 56.100 -0.136 0.000 0.830 104 R CB 0.622 30.891 30.300 -0.051 0.000 1.154 104 R HN 0.571 nan 8.270 nan 0.000 0.458 105 Y N 1.393 121.767 120.300 0.123 0.000 2.409 105 Y HA 0.372 4.922 4.550 -0.000 0.000 0.339 105 Y C 0.314 176.204 175.900 -0.017 0.000 1.033 105 Y CA -0.691 57.442 58.100 0.055 0.000 1.094 105 Y CB 2.548 41.065 38.460 0.095 0.000 1.210 105 Y HN 0.388 nan 8.280 nan 0.000 0.456 106 T N 4.761 119.378 114.554 0.105 0.000 2.824 106 T HA 0.616 4.966 4.350 -0.000 0.000 0.282 106 T C -0.680 173.999 174.700 -0.034 0.000 0.993 106 T CA -0.559 61.550 62.100 0.016 0.000 0.967 106 T CB 0.384 69.254 68.868 0.002 0.000 0.960 106 T HN 0.410 nan 8.240 nan 0.000 0.441 107 I N 3.103 123.626 120.570 -0.078 0.000 2.466 107 I HA 0.543 4.713 4.170 -0.000 0.000 0.279 107 I C 0.195 176.260 176.117 -0.087 0.000 1.033 107 I CA -0.858 60.373 61.300 -0.115 0.000 1.123 107 I CB 1.278 39.167 38.000 -0.184 0.000 1.237 107 I HN 0.612 nan 8.210 nan 0.000 0.460 108 A N 5.002 127.785 122.820 -0.062 0.000 2.306 108 A HA 0.925 5.245 4.320 -0.000 0.000 0.314 108 A C -0.227 177.338 177.584 -0.032 0.000 1.164 108 A CA -0.416 51.591 52.037 -0.049 0.000 0.822 108 A CB 1.111 20.092 19.000 -0.031 0.000 1.130 108 A HN 0.776 nan 8.150 nan 0.000 0.496 109 A N 1.726 124.526 122.820 -0.034 0.000 2.375 109 A HA 0.598 4.918 4.320 -0.000 0.000 0.295 109 A C -1.213 176.376 177.584 0.008 0.000 1.066 109 A CA -0.380 51.658 52.037 0.001 0.000 0.722 109 A CB 0.884 19.864 19.000 -0.034 0.000 1.206 109 A HN 1.188 nan 8.150 nan 0.000 0.435 110 L N 3.690 124.950 121.223 0.063 0.000 2.257 110 L HA 0.619 4.958 4.340 -0.000 0.000 0.290 110 L C -0.737 176.222 176.870 0.150 0.000 1.044 110 L CA -0.097 54.790 54.840 0.078 0.000 0.810 110 L CB 0.628 42.731 42.059 0.073 0.000 1.193 110 L HN 0.634 nan 8.230 nan 0.000 0.425 111 L N 3.810 125.132 121.223 0.165 0.000 2.344 111 L HA 0.756 5.096 4.340 -0.000 0.000 0.272 111 L C 0.066 177.241 176.870 0.507 0.000 1.035 111 L CA -0.512 54.523 54.840 0.324 0.000 0.807 111 L CB 1.618 43.810 42.059 0.221 0.000 1.237 111 L HN 0.581 nan 8.230 nan 0.000 0.442 112 S N 0.172 116.213 115.700 0.569 0.000 2.547 112 S HA 0.333 4.803 4.470 -0.000 0.000 0.270 112 S C -2.209 172.442 174.600 0.085 0.000 1.150 112 S CA -0.632 57.746 58.200 0.297 0.000 0.850 112 S CB 2.328 65.629 63.200 0.168 0.000 1.118 112 S HN 0.336 nan 8.310 nan 0.000 0.461 113 P HA -0.097 nan 4.420 nan 0.000 0.216 113 P C 0.204 177.439 177.300 -0.107 0.000 1.154 113 P CA 1.672 64.429 63.100 -0.572 0.000 0.865 113 P CB 0.039 31.522 31.700 -0.362 0.000 0.789 114 Y N -2.942 117.334 120.300 -0.041 0.000 2.500 114 Y HA 0.382 4.932 4.550 -0.000 0.000 0.246 114 Y C 0.762 176.698 175.900 0.059 0.000 1.146 114 Y CA -0.309 57.775 58.100 -0.027 0.000 1.230 114 Y CB 0.914 39.292 38.460 -0.137 0.000 1.214 114 Y HN -0.169 nan 8.280 nan 0.000 0.526 115 S N 0.244 116.127 115.700 0.304 0.000 2.536 115 S HA 0.585 5.055 4.470 -0.000 0.000 0.271 115 S C -1.681 173.090 174.600 0.284 0.000 1.134 115 S CA -0.503 57.842 58.200 0.240 0.000 0.897 115 S CB 0.936 64.195 63.200 0.099 0.000 1.094 115 S HN 0.215 nan 8.310 nan 0.000 0.473 116 Y N 0.894 121.237 120.300 0.072 0.000 2.534 116 Y HA 0.832 5.382 4.550 -0.000 0.000 0.345 116 Y C -0.804 175.093 175.900 -0.006 0.000 1.031 116 Y CA -0.861 57.249 58.100 0.016 0.000 1.022 116 Y CB 1.310 39.724 38.460 -0.077 0.000 1.292 116 Y HN 0.531 nan 8.280 nan 0.000 0.459 117 S N 1.906 117.681 115.700 0.125 0.000 2.536 117 S HA 0.721 5.191 4.470 -0.000 0.000 0.287 117 S C -1.298 173.367 174.600 0.108 0.000 1.101 117 S CA -0.169 58.041 58.200 0.017 0.000 0.950 117 S CB 1.581 64.784 63.200 0.005 0.000 1.056 117 S HN 1.160 nan 8.310 nan 0.000 0.481 118 T N 1.607 116.200 114.554 0.067 0.000 2.893 118 T HA 0.768 5.118 4.350 -0.000 0.000 0.293 118 T C -0.663 174.044 174.700 0.012 0.000 1.027 118 T CA -0.171 61.965 62.100 0.061 0.000 0.988 118 T CB 1.501 70.429 68.868 0.100 0.000 1.043 118 T HN 0.957 nan 8.240 nan 0.000 0.461 119 T N 0.888 115.438 114.554 -0.007 0.000 2.883 119 T HA 0.841 5.191 4.350 -0.000 0.000 0.301 119 T C -0.913 173.766 174.700 -0.035 0.000 1.158 119 T CA -0.535 61.556 62.100 -0.015 0.000 1.007 119 T CB 1.527 70.391 68.868 -0.007 0.000 1.186 119 T HN 1.147 nan 8.240 nan 0.000 0.499 120 A N 1.205 124.007 122.820 -0.030 0.000 2.401 120 A HA 0.816 5.136 4.320 -0.000 0.000 0.310 120 A C -1.001 176.585 177.584 0.003 0.000 1.075 120 A CA -0.820 51.197 52.037 -0.032 0.000 0.746 120 A CB 1.973 20.939 19.000 -0.058 0.000 1.277 120 A HN 1.063 nan 8.150 nan 0.000 0.425 121 V N 2.410 122.333 119.914 0.014 0.000 2.380 121 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 121 V C -0.470 175.634 176.094 0.018 0.000 1.015 121 V CA -0.491 61.817 62.300 0.013 0.000 0.834 121 V CB 1.229 33.054 31.823 0.003 0.000 1.009 121 V HN 0.655 nan 8.190 nan 0.000 0.428 122 V N 4.269 124.191 119.914 0.012 0.000 2.432 122 V HA 0.516 4.636 4.120 -0.000 0.000 0.275 122 V C 0.454 176.499 176.094 -0.081 0.000 1.043 122 V CA 0.125 62.396 62.300 -0.049 0.000 0.925 122 V CB 1.705 33.526 31.823 -0.004 0.000 0.985 122 V HN 0.897 nan 8.190 nan 0.000 0.466 123 T N 4.449 118.923 114.554 -0.133 0.000 2.861 123 T HA 0.335 4.685 4.350 -0.000 0.000 0.287 123 T C -0.335 174.299 174.700 -0.110 0.000 1.003 123 T CA -0.564 61.481 62.100 -0.091 0.000 0.977 123 T CB 1.390 70.224 68.868 -0.056 0.000 0.996 123 T HN 0.599 nan 8.240 nan 0.000 0.448 124 N N 2.737 121.394 118.700 -0.072 0.000 2.479 124 N HA 0.458 5.198 4.740 -0.000 0.000 0.285 124 N C -2.109 173.377 175.510 -0.040 0.000 1.075 124 N CA -1.154 51.860 53.050 -0.061 0.000 0.967 124 N CB 1.145 39.606 38.487 -0.043 0.000 1.137 124 N HN 0.364 nan 8.380 nan 0.000 0.472 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 125 P CB 0.000 31.697 31.700 -0.006 0.000 0.726