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 1g1o_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESSDSHGLT 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 0.000 174.982 174.990 -0.014 0.000 1.270 10 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 10 C CB 0.000 27.733 27.740 -0.013 0.000 2.134 11 P HA 0.060 nan 4.420 nan 0.000 0.220 11 P C -0.183 177.076 177.300 -0.069 0.000 1.152 11 P CA 1.014 64.119 63.100 0.010 0.000 0.812 11 P CB 0.499 32.251 31.700 0.087 0.000 0.792 12 L N -0.340 120.842 121.223 -0.067 0.000 2.436 12 L HA 0.543 4.883 4.340 0.000 0.000 0.268 12 L C -1.365 175.454 176.870 -0.084 0.000 0.974 12 L CA -0.895 53.860 54.840 -0.141 0.000 0.826 12 L CB 2.044 44.015 42.059 -0.147 0.000 1.291 12 L HN -0.256 nan 8.230 nan 0.000 0.406 13 M N 5.602 125.134 119.600 -0.113 0.000 2.165 13 M HA 0.483 4.963 4.480 0.000 0.000 0.283 13 M C -1.389 174.835 176.300 -0.127 0.000 0.978 13 M CA -0.578 54.654 55.300 -0.114 0.000 0.948 13 M CB 2.216 34.742 32.600 -0.125 0.000 1.599 13 M HN 0.240 nan 8.290 nan 0.000 0.450 14 V N 3.901 123.745 119.914 -0.116 0.000 2.311 14 V HA 0.391 4.511 4.120 0.000 0.000 0.275 14 V C -0.212 175.794 176.094 -0.146 0.000 1.022 14 V CA -0.634 61.600 62.300 -0.110 0.000 0.830 14 V CB 1.179 32.958 31.823 -0.072 0.000 1.012 14 V HN 0.721 nan 8.190 nan 0.000 0.452 15 K N 3.787 124.095 120.400 -0.153 0.000 2.159 15 K HA 0.745 5.065 4.320 0.000 0.000 0.266 15 K C -1.095 175.480 176.600 -0.042 0.000 0.975 15 K CA -0.634 55.547 56.287 -0.176 0.000 0.865 15 K CB 2.332 34.705 32.500 -0.211 0.000 1.087 15 K HN 0.420 nan 8.250 nan 0.000 0.446 16 V N 4.938 124.846 119.914 -0.010 0.000 2.443 16 V HA 0.375 4.495 4.120 0.000 0.000 0.293 16 V C -0.547 175.510 176.094 -0.061 0.000 1.021 16 V CA -0.873 61.381 62.300 -0.077 0.000 0.848 16 V CB 1.100 32.813 31.823 -0.185 0.000 0.998 16 V HN 0.602 nan 8.190 nan 0.000 0.424 17 L N 3.344 124.527 121.223 -0.067 0.000 2.334 17 L HA 0.632 4.972 4.340 0.000 0.000 0.276 17 L C -0.494 176.316 176.870 -0.099 0.000 1.014 17 L CA -0.600 54.194 54.840 -0.078 0.000 0.815 17 L CB 2.102 44.139 42.059 -0.038 0.000 1.268 17 L HN 0.532 nan 8.230 nan 0.000 0.428 18 D N 1.788 122.139 120.400 -0.081 0.000 2.428 18 D HA 0.308 4.948 4.640 0.000 0.000 0.221 18 D C 0.661 177.033 176.300 0.121 0.000 1.123 18 D CA -0.344 53.668 54.000 0.019 0.000 0.869 18 D CB 1.985 42.819 40.800 0.057 0.000 1.032 18 D HN 0.606 nan 8.370 nan 0.000 0.506 19 A N 3.264 126.188 122.820 0.174 0.000 2.172 19 A HA -0.036 4.284 4.320 0.000 0.000 0.216 19 A C 1.927 179.607 177.584 0.160 0.000 1.154 19 A CA 0.695 52.819 52.037 0.146 0.000 0.701 19 A CB 0.041 19.127 19.000 0.143 0.000 0.789 19 A HN 0.490 nan 8.150 nan 0.000 0.465 20 V N -0.775 119.282 119.914 0.238 0.000 2.446 20 V HA -0.060 4.060 4.120 0.000 0.000 0.244 20 V C 2.489 178.674 176.094 0.151 0.000 1.039 20 V CA 1.866 64.286 62.300 0.200 0.000 1.045 20 V CB -0.531 31.461 31.823 0.283 0.000 0.681 20 V HN 0.645 nan 8.190 nan 0.000 0.459 21 R N -0.009 120.589 120.500 0.164 0.000 2.189 21 R HA 0.163 4.503 4.340 0.000 0.000 0.203 21 R C 1.476 177.816 176.300 0.067 0.000 1.012 21 R CA 0.846 57.013 56.100 0.111 0.000 1.015 21 R CB 0.374 30.749 30.300 0.126 0.000 0.938 21 R HN 0.544 nan 8.270 nan 0.000 0.472 22 G N 0.929 109.763 108.800 0.058 0.000 2.212 22 G HA2 -0.216 3.744 3.960 0.000 0.000 0.255 22 G HA3 -0.216 3.744 3.960 0.000 0.000 0.255 22 G C -0.493 174.399 174.900 -0.013 0.000 1.062 22 G CA 0.485 45.595 45.100 0.017 0.000 0.815 22 G HN 0.369 nan 8.290 nan 0.000 0.497 23 S N -0.313 115.380 115.700 -0.011 0.000 2.595 23 S HA 0.748 5.218 4.470 0.000 0.000 0.281 23 S C -2.910 171.648 174.600 -0.069 0.000 1.117 23 S CA -1.202 56.975 58.200 -0.040 0.000 0.873 23 S CB 2.824 66.025 63.200 0.002 0.000 1.108 23 S HN 0.094 nan 8.310 nan 0.000 0.477 24 P HA 0.262 nan 4.420 nan 0.000 0.271 24 P C -1.303 175.962 177.300 -0.059 0.000 1.220 24 P CA -0.183 62.874 63.100 -0.072 0.000 0.768 24 P CB 0.265 31.966 31.700 0.002 0.000 0.848 25 A N 5.465 128.188 122.820 -0.162 0.000 2.410 25 A HA 0.280 4.600 4.320 0.000 0.000 0.292 25 A C 0.333 177.825 177.584 -0.153 0.000 1.232 25 A CA -0.180 51.663 52.037 -0.323 0.000 0.893 25 A CB -0.814 17.604 19.000 -0.969 0.000 1.131 25 A HN 0.379 nan 8.150 nan 0.000 0.530 26 I N 1.944 122.519 120.570 0.008 0.000 2.612 26 I HA 0.193 4.363 4.170 0.000 0.000 0.295 26 I C 0.721 176.865 176.117 0.045 0.000 1.011 26 I CA -0.149 61.163 61.300 0.019 0.000 1.326 26 I CB 0.400 38.420 38.000 0.034 0.000 1.427 26 I HN 0.768 nan 8.210 nan 0.000 0.537 27 N N 1.636 120.345 118.700 0.014 0.000 2.776 27 N HA -0.132 4.608 4.740 0.000 0.000 0.249 27 N C -0.773 174.751 175.510 0.023 0.000 1.111 27 N CA 0.315 53.377 53.050 0.020 0.000 0.711 27 N CB -0.819 37.691 38.487 0.037 0.000 1.065 27 N HN 0.314 nan 8.380 nan 0.000 0.556 28 V N 0.589 120.490 119.914 -0.021 0.000 2.481 28 V HA 0.649 4.769 4.120 0.000 0.000 0.286 28 V C 0.881 176.953 176.094 -0.036 0.000 1.042 28 V CA -0.727 61.549 62.300 -0.040 0.000 0.928 28 V CB 1.725 33.456 31.823 -0.153 0.000 0.986 28 V HN 0.331 nan 8.190 nan 0.000 0.462 29 A N 4.903 127.724 122.820 0.002 0.000 2.409 29 A HA 0.652 4.972 4.320 0.000 0.000 0.262 29 A C -0.471 177.126 177.584 0.021 0.000 1.113 29 A CA -0.215 51.830 52.037 0.014 0.000 0.790 29 A CB 0.491 19.564 19.000 0.122 0.000 1.046 29 A HN 0.699 nan 8.150 nan 0.000 0.496 30 V N 4.244 124.111 119.914 -0.079 0.000 2.525 30 V HA 0.341 4.461 4.120 0.000 0.000 0.299 30 V C -1.127 174.855 176.094 -0.187 0.000 1.034 30 V CA -0.521 61.750 62.300 -0.048 0.000 0.863 30 V CB 1.594 33.376 31.823 -0.067 0.000 0.999 30 V HN 0.977 nan 8.190 nan 0.000 0.423 31 H N 2.521 121.556 119.070 -0.058 0.000 2.539 31 H HA 0.641 5.197 4.556 -0.000 0.000 0.332 31 H C -0.475 174.682 175.328 -0.285 0.000 1.031 31 H CA -0.523 55.408 56.048 -0.196 0.000 1.206 31 H CB 1.841 31.539 29.762 -0.107 0.000 1.446 31 H HN 0.416 nan 8.280 nan 0.000 0.496 32 V N 4.895 124.651 119.914 -0.263 0.000 2.394 32 V HA 0.351 4.471 4.120 0.000 0.000 0.282 32 V C -0.500 175.428 176.094 -0.277 0.000 1.031 32 V CA -0.495 61.759 62.300 -0.077 0.000 0.881 32 V CB 0.198 32.149 31.823 0.212 0.000 0.982 32 V HN 0.528 nan 8.190 nan 0.000 0.451 33 F N 3.049 123.119 119.950 0.201 0.000 2.577 33 F HA 0.675 5.202 4.527 -0.000 0.000 0.318 33 F C 0.178 176.113 175.800 0.225 0.000 1.065 33 F CA -0.804 57.336 58.000 0.235 0.000 0.929 33 F CB 1.901 41.004 39.000 0.171 0.000 1.237 33 F HN 0.312 nan 8.300 nan 0.000 0.468 34 R N 2.335 123.056 120.500 0.369 0.000 2.514 34 R HA 0.383 4.723 4.340 0.000 0.000 0.301 34 R C -0.725 175.541 176.300 -0.056 0.000 0.962 34 R CA -0.784 55.239 56.100 -0.127 0.000 0.882 34 R CB 1.587 31.724 30.300 -0.273 0.000 1.143 34 R HN 0.738 nan 8.270 nan 0.000 0.452 35 K N 2.198 122.336 120.400 -0.438 0.000 2.270 35 K HA 0.376 4.696 4.320 0.000 0.000 0.276 35 K C -1.028 175.260 176.600 -0.520 0.000 1.023 35 K CA -0.010 55.753 56.287 -0.873 0.000 0.955 35 K CB 1.202 33.118 32.500 -0.973 0.000 0.975 35 K HN 0.696 nan 8.250 nan 0.000 0.471 36 A N 2.121 124.640 122.820 -0.502 0.000 2.475 36 A HA 0.712 5.032 4.320 0.000 0.000 0.281 36 A C -1.240 176.176 177.584 -0.279 0.000 1.263 36 A CA -0.624 51.233 52.037 -0.299 0.000 0.776 36 A CB 0.814 19.698 19.000 -0.193 0.000 1.347 36 A HN 0.771 nan 8.150 nan 0.000 0.443 37 A N -0.271 122.438 122.820 -0.185 0.000 2.511 37 A HA 0.455 4.775 4.320 0.000 0.000 0.242 37 A C -0.010 177.485 177.584 -0.149 0.000 1.069 37 A CA 0.915 52.862 52.037 -0.151 0.000 0.763 37 A CB -0.953 17.985 19.000 -0.103 0.000 1.001 37 A HN 1.339 nan 8.150 nan 0.000 0.498 38 D N 1.078 121.396 120.400 -0.137 0.000 2.835 38 D HA -0.136 4.504 4.640 0.000 0.000 0.230 38 D C -0.032 176.181 176.300 -0.145 0.000 1.130 38 D CA 1.218 55.149 54.000 -0.115 0.000 0.738 38 D CB -1.316 39.435 40.800 -0.082 0.000 1.090 38 D HN 0.732 nan 8.370 nan 0.000 0.433 39 D N -2.340 117.925 120.400 -0.224 0.000 3.077 39 D HA -0.175 4.465 4.640 0.000 0.000 0.217 39 D C -0.299 175.782 176.300 -0.365 0.000 1.162 39 D CA 1.620 55.434 54.000 -0.310 0.000 0.943 39 D CB -1.498 39.220 40.800 -0.136 0.000 1.122 39 D HN 0.439 nan 8.370 nan 0.000 0.413 40 T N 0.653 115.032 114.554 -0.292 0.000 2.769 40 T HA 0.133 4.483 4.350 0.000 0.000 0.293 40 T C 0.380 174.916 174.700 -0.273 0.000 0.931 40 T CA 0.031 62.017 62.100 -0.190 0.000 1.139 40 T CB 0.189 68.986 68.868 -0.118 0.000 0.881 40 T HN 0.077 nan 8.240 nan 0.000 0.532 41 W N 2.929 124.167 121.300 -0.103 0.000 2.332 41 W HA 0.309 4.969 4.660 0.000 0.000 0.306 41 W C 0.728 177.260 176.519 0.022 0.000 1.149 41 W CA -0.809 56.474 57.345 -0.104 0.000 1.271 41 W CB 0.429 29.714 29.460 -0.292 0.000 1.243 41 W HN 0.601 nan 8.180 nan 0.000 0.459 42 E N 4.487 124.880 120.200 0.322 0.000 2.313 42 E HA 0.153 4.503 4.350 0.000 0.000 0.276 42 E C -2.152 174.778 176.600 0.550 0.000 1.031 42 E CA -1.767 54.823 56.400 0.316 0.000 0.857 42 E CB 0.798 30.597 29.700 0.165 0.000 1.040 42 E HN -0.047 nan 8.360 nan 0.000 0.408 43 P HA 0.035 nan 4.420 nan 0.000 0.281 43 P C -0.788 176.590 177.300 0.130 0.000 1.286 43 P CA 0.106 63.364 63.100 0.264 0.000 0.772 43 P CB 0.355 32.186 31.700 0.218 0.000 0.862 44 F N 4.208 124.098 119.950 -0.100 0.000 2.383 44 F HA 0.519 5.046 4.527 -0.000 0.000 0.287 44 F C 0.390 176.137 175.800 -0.088 0.000 1.069 44 F CA 0.635 58.597 58.000 -0.064 0.000 1.402 44 F CB 0.373 39.357 39.000 -0.027 0.000 1.116 44 F HN 0.319 nan 8.300 nan 0.000 0.549 45 A N -0.766 122.025 122.820 -0.047 0.000 2.599 45 A HA 0.594 4.914 4.320 0.000 0.000 0.294 45 A C -1.135 176.358 177.584 -0.153 0.000 1.055 45 A CA -0.123 51.841 52.037 -0.122 0.000 0.683 45 A CB 0.831 19.811 19.000 -0.034 0.000 1.278 45 A HN 0.098 nan 8.150 nan 0.000 0.412 46 S N -1.147 114.445 115.700 -0.181 0.000 2.638 46 S HA 0.968 5.438 4.470 0.000 0.000 0.274 46 S C -0.160 174.310 174.600 -0.217 0.000 1.157 46 S CA 0.608 58.636 58.200 -0.286 0.000 0.826 46 S CB 1.756 64.722 63.200 -0.389 0.000 1.139 46 S HN 2.728 nan 8.310 nan 0.000 0.474 47 G N 1.359 110.006 108.800 -0.256 0.000 2.345 47 G HA2 0.363 4.323 3.960 0.000 0.000 0.285 47 G HA3 0.363 4.323 3.960 0.000 0.000 0.285 47 G C -2.332 172.486 174.900 -0.137 0.000 1.297 47 G CA -0.709 44.296 45.100 -0.158 0.000 0.875 47 G HN 0.689 nan 8.290 nan 0.000 0.506 48 K N 0.085 120.431 120.400 -0.089 0.000 2.426 48 K HA 0.632 4.952 4.320 0.000 0.000 0.251 48 K C -0.098 176.467 176.600 -0.058 0.000 0.941 48 K CA -0.585 55.663 56.287 -0.066 0.000 0.808 48 K CB 2.142 34.617 32.500 -0.042 0.000 1.265 48 K HN 0.856 nan 8.250 nan 0.000 0.432 49 T N -0.440 114.080 114.554 -0.057 0.000 2.916 49 T HA 0.251 4.601 4.350 0.000 0.000 0.303 49 T C 0.133 174.814 174.700 -0.032 0.000 1.025 49 T CA -0.493 61.575 62.100 -0.054 0.000 1.142 49 T CB 0.358 69.186 68.868 -0.066 0.000 0.947 49 T HN 0.562 nan 8.240 nan 0.000 0.544 50 S N 1.199 116.883 115.700 -0.027 0.000 2.579 50 S HA 0.704 5.174 4.470 0.000 0.000 0.272 50 S C -1.218 173.381 174.600 -0.002 0.000 1.141 50 S CA -1.215 56.978 58.200 -0.012 0.000 0.843 50 S CB 2.181 65.371 63.200 -0.017 0.000 1.122 50 S HN 1.088 nan 8.310 nan 0.000 0.468 51 E N -0.373 119.834 120.200 0.011 0.000 2.416 51 E HA 0.779 5.129 4.350 0.000 0.000 0.273 51 E C -1.538 175.072 176.600 0.016 0.000 0.935 51 E CA -1.149 55.266 56.400 0.025 0.000 0.784 51 E CB 2.120 31.852 29.700 0.053 0.000 1.301 51 E HN 0.962 nan 8.360 nan 0.000 0.454 52 S N 0.986 116.698 115.700 0.020 0.000 2.599 52 S HA 0.437 4.907 4.470 0.000 0.000 0.269 52 S C -0.095 174.515 174.600 0.018 0.000 1.135 52 S CA -0.081 58.126 58.200 0.013 0.000 1.027 52 S CB 0.794 63.997 63.200 0.004 0.000 1.129 52 S HN 0.825 nan 8.310 nan 0.000 0.458 53 S N 2.068 117.778 115.700 0.018 0.000 4.059 53 S HA -0.245 4.225 4.470 0.000 0.000 0.624 53 S C 0.573 175.195 174.600 0.037 0.000 2.019 53 S CA 1.111 59.322 58.200 0.019 0.000 4.197 53 S CB -1.483 61.724 63.200 0.013 0.000 0.215 53 S HN 0.972 nan 8.310 nan 0.000 0.609 54 D N 2.403 122.827 120.400 0.041 0.000 2.336 54 D HA 0.129 4.769 4.640 0.000 0.000 0.229 54 D C 0.379 176.744 176.300 0.107 0.000 1.061 54 D CA 0.800 54.846 54.000 0.077 0.000 0.875 54 D CB -0.375 40.455 40.800 0.050 0.000 0.904 54 D HN 0.528 nan 8.370 nan 0.000 0.525 55 S N 0.711 116.446 115.700 0.059 0.000 2.415 55 S HA 0.176 4.646 4.470 0.000 0.000 0.313 55 S C 0.392 175.009 174.600 0.029 0.000 1.067 55 S CA -0.808 57.393 58.200 0.001 0.000 1.099 55 S CB 0.314 63.502 63.200 -0.021 0.000 0.991 55 S HN 0.311 nan 8.310 nan 0.000 0.491 56 H N 1.573 120.622 119.070 -0.035 0.000 2.528 56 H HA 0.533 5.089 4.556 0.000 0.000 0.256 56 H C 0.185 175.481 175.328 -0.053 0.000 1.204 56 H CA -0.525 55.499 56.048 -0.041 0.000 0.955 56 H CB -0.139 29.599 29.762 -0.040 0.000 1.817 56 H HN 0.713 nan 8.280 nan 0.000 0.579 57 G N 0.585 109.251 108.800 -0.224 0.000 2.871 57 G HA2 0.398 4.358 3.960 0.000 0.000 0.282 57 G HA3 0.398 4.358 3.960 0.000 0.000 0.282 57 G C -1.840 172.987 174.900 -0.123 0.000 1.212 57 G CA -0.863 44.120 45.100 -0.194 0.000 0.812 57 G HN 0.211 nan 8.290 nan 0.000 0.547 58 L N 1.532 122.688 121.223 -0.112 0.000 2.313 58 L HA 0.768 5.108 4.340 0.000 0.000 0.283 58 L C 0.313 177.141 176.870 -0.070 0.000 1.013 58 L CA -0.264 54.528 54.840 -0.080 0.000 0.816 58 L CB 1.599 43.614 42.059 -0.072 0.000 1.236 58 L HN 0.857 nan 8.230 nan 0.000 0.419 59 T N 0.829 115.351 114.554 -0.054 0.000 2.912 59 T HA 0.735 5.085 4.350 0.000 0.000 0.288 59 T C -0.220 174.477 174.700 -0.006 0.000 1.030 59 T CA -0.557 61.521 62.100 -0.036 0.000 1.020 59 T CB 1.714 70.556 68.868 -0.044 0.000 1.056 59 T HN 0.698 nan 8.240 nan 0.000 0.480 60 T N 0.009 114.581 114.554 0.030 0.000 2.916 60 T HA 0.436 4.786 4.350 0.000 0.000 0.292 60 T C 0.773 175.513 174.700 0.067 0.000 1.055 60 T CA -0.497 61.639 62.100 0.059 0.000 1.009 60 T CB 1.822 70.780 68.868 0.150 0.000 1.118 60 T HN 0.881 nan 8.240 nan 0.000 0.497 61 E N 0.806 121.037 120.200 0.053 0.000 2.307 61 E HA 0.176 4.526 4.350 0.000 0.000 0.195 61 E C -0.199 176.459 176.600 0.097 0.000 0.975 61 E CA -0.070 56.363 56.400 0.054 0.000 0.878 61 E CB 0.172 29.885 29.700 0.021 0.000 0.845 61 E HN 0.540 nan 8.360 nan 0.000 0.488 62 E N 2.369 122.638 120.200 0.115 0.000 2.376 62 E HA 0.072 4.422 4.350 0.000 0.000 0.266 62 E C -0.517 176.303 176.600 0.366 0.000 1.009 62 E CA 0.151 56.655 56.400 0.174 0.000 0.902 62 E CB 0.796 30.529 29.700 0.056 0.000 0.972 62 E HN 0.178 nan 8.360 nan 0.000 0.439 63 E N 1.339 121.726 120.200 0.312 0.000 2.369 63 E HA 0.181 4.531 4.350 0.000 0.000 0.255 63 E C -0.616 176.303 176.600 0.531 0.000 1.172 63 E CA -0.386 56.233 56.400 0.365 0.000 0.932 63 E CB 0.500 30.337 29.700 0.228 0.000 1.040 63 E HN 0.282 nan 8.360 nan 0.000 0.454 64 F N 1.454 121.432 119.950 0.046 0.000 2.361 64 F HA 0.154 4.681 4.527 0.000 0.000 0.364 64 F C 0.167 176.002 175.800 0.058 0.000 1.120 64 F CA -1.037 56.901 58.000 -0.104 0.000 1.102 64 F CB 0.731 39.422 39.000 -0.513 0.000 1.183 64 F HN 0.095 nan 8.300 nan 0.000 0.476 65 V N 0.874 120.927 119.914 0.230 0.000 2.834 65 V HA 0.324 4.444 4.120 0.000 0.000 0.301 65 V C 0.397 176.629 176.094 0.231 0.000 1.066 65 V CA -1.093 61.328 62.300 0.201 0.000 1.052 65 V CB 1.128 33.038 31.823 0.145 0.000 1.021 65 V HN 0.793 nan 8.190 nan 0.000 0.480 66 E N 1.747 122.055 120.200 0.180 0.000 2.529 66 E HA 0.417 4.767 4.350 0.000 0.000 0.259 66 E C 0.262 176.923 176.600 0.103 0.000 0.966 66 E CA 0.897 57.397 56.400 0.167 0.000 0.937 66 E CB -0.148 29.620 29.700 0.114 0.000 0.923 66 E HN 1.308 nan 8.360 nan 0.000 0.468 67 G N 3.309 112.172 108.800 0.105 0.000 2.323 67 G HA2 0.223 4.183 3.960 0.000 0.000 0.291 67 G HA3 0.223 4.183 3.960 0.000 0.000 0.291 67 G C -1.354 173.453 174.900 -0.155 0.000 1.278 67 G CA -0.854 44.181 45.100 -0.107 0.000 0.860 67 G HN 0.514 nan 8.290 nan 0.000 0.504 68 I N 0.857 121.197 120.570 -0.384 0.000 2.378 68 I HA 0.500 4.670 4.170 0.000 0.000 0.291 68 I C -1.009 174.802 176.117 -0.509 0.000 0.992 68 I CA -0.661 60.454 61.300 -0.308 0.000 1.154 68 I CB 1.538 39.435 38.000 -0.172 0.000 1.315 68 I HN 0.402 nan 8.210 nan 0.000 0.448 69 Y N 4.788 124.812 120.300 -0.461 0.000 2.509 69 Y HA 0.547 5.097 4.550 0.000 0.000 0.341 69 Y C -0.076 175.679 175.900 -0.243 0.000 1.038 69 Y CA -0.955 56.909 58.100 -0.393 0.000 1.089 69 Y CB 1.746 39.768 38.460 -0.730 0.000 1.241 69 Y HN 0.366 nan 8.280 nan 0.000 0.468 70 K N 1.277 121.745 120.400 0.113 0.000 2.397 70 K HA 0.746 5.066 4.320 0.000 0.000 0.253 70 K C -2.122 174.570 176.600 0.154 0.000 0.932 70 K CA -0.635 55.634 56.287 -0.031 0.000 0.795 70 K CB 1.556 33.671 32.500 -0.642 0.000 1.159 70 K HN 0.533 nan 8.250 nan 0.000 0.424 71 V N 3.956 123.968 119.914 0.163 0.000 2.378 71 V HA 0.289 4.409 4.120 0.000 0.000 0.288 71 V C -0.722 175.401 176.094 0.049 0.000 1.016 71 V CA -0.747 61.641 62.300 0.147 0.000 0.840 71 V CB 1.357 33.279 31.823 0.166 0.000 0.994 71 V HN 0.813 nan 8.190 nan 0.000 0.431 72 E N 5.220 125.472 120.200 0.086 0.000 2.175 72 E HA 0.626 4.976 4.350 0.000 0.000 0.278 72 E C -1.037 175.576 176.600 0.022 0.000 0.969 72 E CA -0.429 55.981 56.400 0.017 0.000 0.796 72 E CB 2.217 32.017 29.700 0.167 0.000 1.104 72 E HN 0.561 nan 8.360 nan 0.000 0.395 73 I N 2.131 122.639 120.570 -0.102 0.000 2.447 73 I HA 0.123 4.293 4.170 0.000 0.000 0.287 73 I C -0.452 175.635 176.117 -0.050 0.000 1.023 73 I CA -0.841 60.411 61.300 -0.080 0.000 1.083 73 I CB 1.659 39.556 38.000 -0.172 0.000 1.245 73 I HN 0.414 nan 8.210 nan 0.000 0.434 74 D N 4.611 125.027 120.400 0.025 0.000 2.545 74 D HA 0.015 4.655 4.640 0.000 0.000 0.227 74 D C 1.476 177.793 176.300 0.029 0.000 1.150 74 D CA 0.032 54.069 54.000 0.061 0.000 1.046 74 D CB 0.560 41.415 40.800 0.092 0.000 1.098 74 D HN 0.676 nan 8.370 nan 0.000 0.502 75 T N -0.427 114.138 114.554 0.018 0.000 3.055 75 T HA -0.083 4.267 4.350 0.000 0.000 0.265 75 T C 1.711 176.516 174.700 0.174 0.000 1.111 75 T CA 0.537 62.644 62.100 0.012 0.000 1.118 75 T CB 0.106 68.988 68.868 0.024 0.000 0.909 75 T HN 0.244 nan 8.240 nan 0.000 0.501 76 K N 1.143 121.657 120.400 0.191 0.000 2.001 76 K HA -0.070 4.250 4.320 0.000 0.000 0.208 76 K C 2.683 179.391 176.600 0.180 0.000 1.048 76 K CA 1.397 57.815 56.287 0.217 0.000 0.932 76 K CB -0.519 32.065 32.500 0.140 0.000 0.715 76 K HN 0.336 nan 8.250 nan 0.000 0.437 77 S N -0.283 115.489 115.700 0.120 0.000 2.400 77 S HA -0.218 4.252 4.470 0.000 0.000 0.232 77 S C 1.927 176.571 174.600 0.073 0.000 1.025 77 S CA 1.215 59.468 58.200 0.088 0.000 0.993 77 S CB -0.501 62.742 63.200 0.072 0.000 0.808 77 S HN 0.517 nan 8.310 nan 0.000 0.478 78 Y N 0.441 120.687 120.300 -0.090 0.000 2.145 78 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 78 Y C 1.804 177.607 175.900 -0.161 0.000 1.145 78 Y CA 1.885 59.851 58.100 -0.224 0.000 1.148 78 Y CB -0.729 37.445 38.460 -0.476 0.000 0.981 78 Y HN 0.404 nan 8.280 nan 0.000 0.507 79 W N 0.508 121.841 121.300 0.055 0.000 2.436 79 W HA -0.113 4.547 4.660 0.000 0.000 0.284 79 W C 2.225 178.712 176.519 -0.053 0.000 1.225 79 W CA 0.392 57.725 57.345 -0.020 0.000 1.271 79 W CB -0.014 29.503 29.460 0.094 0.000 1.114 79 W HN -0.183 nan 8.180 nan 0.000 0.559 80 K N 0.438 120.952 120.400 0.191 0.000 2.097 80 K HA -0.086 4.234 4.320 0.000 0.000 0.206 80 K C 2.059 178.683 176.600 0.041 0.000 1.049 80 K CA 1.408 57.758 56.287 0.105 0.000 0.933 80 K CB -1.083 31.466 32.500 0.081 0.000 0.717 80 K HN 0.153 nan 8.250 nan 0.000 0.442 81 A N 0.732 123.541 122.820 -0.018 0.000 2.125 81 A HA -0.061 4.259 4.320 0.000 0.000 0.219 81 A C 1.800 179.347 177.584 -0.062 0.000 1.156 81 A CA 0.972 52.973 52.037 -0.059 0.000 0.671 81 A CB -0.357 18.572 19.000 -0.118 0.000 0.794 81 A HN 0.213 nan 8.150 nan 0.000 0.459 82 L N -1.081 120.117 121.223 -0.041 0.000 2.741 82 L HA 0.280 4.620 4.340 0.000 0.000 0.237 82 L C 1.323 178.229 176.870 0.060 0.000 1.178 82 L CA 0.286 55.130 54.840 0.006 0.000 0.973 82 L CB -0.090 41.997 42.059 0.046 0.000 1.255 82 L HN 0.486 nan 8.230 nan 0.000 0.498 83 G N 1.442 110.273 108.800 0.053 0.000 2.246 83 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 83 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 83 G C -0.054 174.888 174.900 0.069 0.000 1.055 83 G CA 0.189 45.321 45.100 0.053 0.000 0.851 83 G HN 0.368 nan 8.290 nan 0.000 0.500 84 I N -0.190 120.443 120.570 0.105 0.000 2.545 84 I HA 0.405 4.575 4.170 0.000 0.000 0.292 84 I C 0.011 176.185 176.117 0.095 0.000 1.040 84 I CA -0.853 60.499 61.300 0.088 0.000 1.068 84 I CB 2.366 40.409 38.000 0.071 0.000 1.251 84 I HN 0.007 nan 8.210 nan 0.000 0.424 85 S N 6.733 122.461 115.700 0.047 0.000 2.466 85 S HA 0.338 4.808 4.470 0.000 0.000 0.313 85 S C -2.133 172.442 174.600 -0.041 0.000 1.078 85 S CA -1.085 57.134 58.200 0.031 0.000 1.115 85 S CB 0.290 63.504 63.200 0.024 0.000 1.006 85 S HN 0.407 nan 8.310 nan 0.000 0.487 86 P HA 0.128 nan 4.420 nan 0.000 0.274 86 P C 0.679 177.896 177.300 -0.137 0.000 1.231 86 P CA -0.567 62.444 63.100 -0.149 0.000 0.790 86 P CB 0.639 32.370 31.700 0.051 0.000 0.951 87 F N 2.077 121.746 119.950 -0.469 0.000 2.051 87 F HA -0.144 4.383 4.527 -0.000 0.000 0.296 87 F C 1.035 176.737 175.800 -0.163 0.000 1.122 87 F CA 1.348 59.091 58.000 -0.427 0.000 1.201 87 F CB -1.008 37.639 39.000 -0.588 0.000 0.978 87 F HN 0.335 nan 8.300 nan 0.000 0.472 88 H N 1.354 120.491 119.070 0.112 0.000 2.886 88 H HA 0.061 4.617 4.556 -0.000 0.000 0.329 88 H C 1.338 176.695 175.328 0.050 0.000 1.044 88 H CA 0.265 56.377 56.048 0.106 0.000 1.456 88 H CB 0.327 30.275 29.762 0.309 0.000 1.464 88 H HN 0.198 nan 8.280 nan 0.000 0.573 89 E N 2.225 122.471 120.200 0.077 0.000 2.268 89 E HA -0.076 4.274 4.350 0.000 0.000 0.195 89 E C 0.248 176.939 176.600 0.150 0.000 0.995 89 E CA 1.047 57.462 56.400 0.024 0.000 0.836 89 E CB 0.006 29.634 29.700 -0.120 0.000 0.763 89 E HN 0.940 nan 8.360 nan 0.000 0.491 90 H N -4.148 114.974 119.070 0.086 0.000 2.868 90 H HA 0.580 5.136 4.556 -0.000 0.000 0.278 90 H C -1.674 173.646 175.328 -0.013 0.000 1.454 90 H CA -0.749 55.319 56.048 0.033 0.000 1.145 90 H CB 0.748 30.511 29.762 0.002 0.000 1.808 90 H HN -0.087 nan 8.280 nan 0.000 0.500 91 A N 0.957 123.573 122.820 -0.339 0.000 2.331 91 A HA 0.517 4.837 4.320 0.000 0.000 0.320 91 A C -0.773 176.422 177.584 -0.649 0.000 1.138 91 A CA -0.406 51.262 52.037 -0.615 0.000 0.790 91 A CB 1.593 20.080 19.000 -0.856 0.000 1.206 91 A HN 0.693 nan 8.150 nan 0.000 0.470 92 E N 2.109 122.073 120.200 -0.394 0.000 2.246 92 E HA 0.554 4.904 4.350 0.000 0.000 0.266 92 E C -1.865 174.739 176.600 0.007 0.000 0.880 92 E CA -0.521 55.727 56.400 -0.253 0.000 0.762 92 E CB 1.864 31.425 29.700 -0.233 0.000 1.180 92 E HN 0.375 nan 8.360 nan 0.000 0.416 93 V N 4.972 124.916 119.914 0.049 0.000 2.334 93 V HA 0.326 4.446 4.120 0.000 0.000 0.281 93 V C -0.458 175.789 176.094 0.255 0.000 1.016 93 V CA -0.758 61.646 62.300 0.174 0.000 0.832 93 V CB 1.322 33.250 31.823 0.175 0.000 0.999 93 V HN 0.507 nan 8.190 nan 0.000 0.439 94 V N 6.880 126.938 119.914 0.240 0.000 2.384 94 V HA 0.676 4.796 4.120 0.000 0.000 0.287 94 V C -0.367 175.918 176.094 0.317 0.000 1.020 94 V CA -0.451 61.977 62.300 0.215 0.000 0.850 94 V CB 0.985 32.892 31.823 0.141 0.000 0.987 94 V HN 0.792 nan 8.190 nan 0.000 0.436 95 F N 1.499 121.561 119.950 0.186 0.000 2.664 95 F HA 0.857 5.384 4.527 0.000 0.000 0.317 95 F C -0.375 175.556 175.800 0.220 0.000 1.108 95 F CA -1.006 57.102 58.000 0.179 0.000 0.957 95 F CB 1.658 40.752 39.000 0.157 0.000 1.365 95 F HN 0.199 nan 8.300 nan 0.000 0.475 96 T N 1.499 116.224 114.554 0.284 0.000 2.779 96 T HA 0.657 5.007 4.350 0.000 0.000 0.280 96 T C -0.230 174.705 174.700 0.391 0.000 0.987 96 T CA -0.323 61.898 62.100 0.201 0.000 0.966 96 T CB 1.289 70.254 68.868 0.161 0.000 0.933 96 T HN 0.902 nan 8.240 nan 0.000 0.442 97 A N 3.254 126.291 122.820 0.362 0.000 3.094 97 A HA 0.272 4.592 4.320 0.000 0.000 0.288 97 A C 1.277 179.050 177.584 0.314 0.000 1.519 97 A CA -0.489 51.810 52.037 0.436 0.000 1.227 97 A CB -0.793 18.434 19.000 0.377 0.000 1.175 97 A HN 0.973 nan 8.150 nan 0.000 0.568 98 N N 0.724 119.580 118.700 0.259 0.000 2.457 98 N HA -0.076 4.664 4.740 0.000 0.000 0.180 98 N C -0.601 175.001 175.510 0.154 0.000 1.050 98 N CA 0.184 53.337 53.050 0.171 0.000 0.906 98 N CB 0.124 38.692 38.487 0.134 0.000 0.968 98 N HN 0.513 nan 8.380 nan 0.000 0.445 99 D N 0.580 121.091 120.400 0.185 0.000 2.422 99 D HA -0.004 4.636 4.640 0.000 0.000 0.227 99 D C 1.207 177.602 176.300 0.159 0.000 1.190 99 D CA 0.006 54.090 54.000 0.139 0.000 0.905 99 D CB 1.378 42.242 40.800 0.107 0.000 1.034 99 D HN 0.250 nan 8.370 nan 0.000 0.507 100 S N 1.178 116.953 115.700 0.125 0.000 2.400 100 S HA -0.094 4.376 4.470 0.000 0.000 0.232 100 S C 1.364 176.034 174.600 0.117 0.000 1.025 100 S CA 0.327 58.600 58.200 0.123 0.000 0.993 100 S CB -0.327 62.926 63.200 0.089 0.000 0.808 100 S HN 0.415 nan 8.310 nan 0.000 0.478 101 G N 3.167 112.022 108.800 0.093 0.000 2.614 101 G HA2 0.400 4.360 3.960 0.000 0.000 0.239 101 G HA3 0.400 4.360 3.960 0.000 0.000 0.239 101 G C -2.492 172.465 174.900 0.094 0.000 1.240 101 G CA -1.180 43.966 45.100 0.077 0.000 0.842 101 G HN 0.343 nan 8.290 nan 0.000 0.584 102 P HA 0.127 nan 4.420 nan 0.000 0.262 102 P C -0.505 176.830 177.300 0.058 0.000 1.199 102 P CA 0.258 63.413 63.100 0.090 0.000 0.763 102 P CB 0.739 32.480 31.700 0.068 0.000 0.790 103 R N 3.315 123.867 120.500 0.085 0.000 2.854 103 R HA 0.490 4.830 4.340 0.000 0.000 0.271 103 R C 0.352 176.605 176.300 -0.079 0.000 0.994 103 R CA -1.051 55.014 56.100 -0.058 0.000 0.945 103 R CB 2.018 32.201 30.300 -0.195 0.000 1.194 103 R HN 0.488 nan 8.270 nan 0.000 0.476 104 R N 1.542 121.896 120.500 -0.242 0.000 2.338 104 R HA 0.396 4.736 4.340 0.000 0.000 0.317 104 R C -0.869 175.213 176.300 -0.362 0.000 0.968 104 R CA -0.498 55.492 56.100 -0.183 0.000 0.849 104 R CB 1.120 31.340 30.300 -0.134 0.000 1.128 104 R HN 0.425 nan 8.270 nan 0.000 0.448 105 Y N 0.793 120.909 120.300 -0.306 0.000 2.328 105 Y HA 0.268 4.818 4.550 -0.000 0.000 0.333 105 Y C 0.207 175.919 175.900 -0.314 0.000 0.958 105 Y CA -0.659 57.221 58.100 -0.365 0.000 1.167 105 Y CB 2.227 40.338 38.460 -0.582 0.000 1.151 105 Y HN 0.398 nan 8.280 nan 0.000 0.470 106 T N 5.674 120.147 114.554 -0.136 0.000 2.772 106 T HA 0.577 4.927 4.350 0.000 0.000 0.288 106 T C -0.299 174.320 174.700 -0.135 0.000 0.994 106 T CA -0.408 61.614 62.100 -0.129 0.000 0.951 106 T CB 0.199 69.000 68.868 -0.111 0.000 0.933 106 T HN 0.379 nan 8.240 nan 0.000 0.447 107 I N 3.094 123.581 120.570 -0.139 0.000 2.362 107 I HA 0.641 4.811 4.170 0.000 0.000 0.289 107 I C 0.151 176.219 176.117 -0.081 0.000 0.994 107 I CA -0.682 60.542 61.300 -0.127 0.000 1.158 107 I CB 1.395 39.298 38.000 -0.161 0.000 1.315 107 I HN 0.647 nan 8.210 nan 0.000 0.451 108 A N 5.221 128.014 122.820 -0.045 0.000 2.355 108 A HA 0.960 5.280 4.320 0.000 0.000 0.324 108 A C -0.805 176.789 177.584 0.016 0.000 1.117 108 A CA -0.584 51.446 52.037 -0.011 0.000 0.785 108 A CB 1.555 20.563 19.000 0.014 0.000 1.254 108 A HN 0.756 nan 8.150 nan 0.000 0.453 109 A N 1.972 124.800 122.820 0.014 0.000 2.375 109 A HA 0.623 4.943 4.320 0.000 0.000 0.295 109 A C -1.132 176.474 177.584 0.037 0.000 1.066 109 A CA -0.353 51.708 52.037 0.040 0.000 0.722 109 A CB 1.023 19.989 19.000 -0.056 0.000 1.206 109 A HN 1.057 nan 8.150 nan 0.000 0.435 110 L N 4.606 125.888 121.223 0.099 0.000 2.265 110 L HA 0.574 4.914 4.340 0.000 0.000 0.289 110 L C -1.294 175.666 176.870 0.150 0.000 1.033 110 L CA -0.371 54.523 54.840 0.090 0.000 0.814 110 L CB 0.655 42.765 42.059 0.085 0.000 1.203 110 L HN 0.716 nan 8.230 nan 0.000 0.423 111 L N 4.259 125.567 121.223 0.141 0.000 2.309 111 L HA 0.580 4.920 4.340 0.000 0.000 0.282 111 L C 0.029 177.216 176.870 0.529 0.000 1.036 111 L CA -0.334 54.686 54.840 0.299 0.000 0.806 111 L CB 1.841 44.000 42.059 0.166 0.000 1.220 111 L HN 0.578 nan 8.230 nan 0.000 0.429 112 S N 1.457 117.478 115.700 0.535 0.000 2.564 112 S HA 0.392 4.862 4.470 0.000 0.000 0.274 112 S C -2.130 172.455 174.600 -0.026 0.000 1.124 112 S CA -0.862 57.514 58.200 0.294 0.000 0.869 112 S CB 2.422 65.724 63.200 0.170 0.000 1.105 112 S HN 0.336 nan 8.310 nan 0.000 0.472 113 P HA -0.107 nan 4.420 nan 0.000 0.216 113 P C 0.045 177.258 177.300 -0.145 0.000 1.154 113 P CA 1.515 64.205 63.100 -0.684 0.000 0.865 113 P CB 0.040 31.481 31.700 -0.431 0.000 0.789 114 Y N -1.583 118.690 120.300 -0.044 0.000 2.720 114 Y HA 0.508 5.058 4.550 0.000 0.000 0.277 114 Y C 0.550 176.554 175.900 0.174 0.000 1.144 114 Y CA -0.154 57.991 58.100 0.075 0.000 1.221 114 Y CB 0.331 38.750 38.460 -0.068 0.000 1.163 114 Y HN -0.165 nan 8.280 nan 0.000 0.537 115 S N 0.384 116.276 115.700 0.321 0.000 2.580 115 S HA 0.538 5.008 4.470 0.000 0.000 0.281 115 S C -1.949 172.741 174.600 0.149 0.000 1.129 115 S CA -0.624 57.720 58.200 0.239 0.000 0.862 115 S CB 0.437 63.724 63.200 0.145 0.000 1.090 115 S HN 0.232 nan 8.310 nan 0.000 0.451 116 Y N 0.834 121.088 120.300 -0.077 0.000 2.571 116 Y HA 0.851 5.401 4.550 -0.000 0.000 0.341 116 Y C -0.917 174.972 175.900 -0.019 0.000 1.076 116 Y CA -0.710 57.348 58.100 -0.070 0.000 1.029 116 Y CB 1.351 39.707 38.460 -0.174 0.000 1.308 116 Y HN 0.667 nan 8.280 nan 0.000 0.461 117 S N 1.572 117.358 115.700 0.143 0.000 2.526 117 S HA 0.728 5.198 4.470 0.000 0.000 0.293 117 S C -1.429 173.279 174.600 0.180 0.000 1.092 117 S CA -0.339 57.873 58.200 0.021 0.000 0.980 117 S CB 1.655 64.870 63.200 0.026 0.000 1.048 117 S HN 1.016 nan 8.310 nan 0.000 0.483 118 T N 2.496 117.116 114.554 0.111 0.000 2.886 118 T HA 0.707 5.057 4.350 0.000 0.000 0.292 118 T C -1.285 173.450 174.700 0.057 0.000 1.012 118 T CA -0.196 61.990 62.100 0.143 0.000 0.982 118 T CB 1.402 70.416 68.868 0.245 0.000 1.018 118 T HN 0.588 nan 8.240 nan 0.000 0.451 119 T N 3.018 117.589 114.554 0.029 0.000 2.893 119 T HA 0.783 5.133 4.350 0.000 0.000 0.293 119 T C -0.991 173.688 174.700 -0.035 0.000 1.027 119 T CA -0.615 61.484 62.100 -0.001 0.000 0.988 119 T CB 1.582 70.449 68.868 -0.001 0.000 1.043 119 T HN 0.876 nan 8.240 nan 0.000 0.461 120 A N 2.088 124.876 122.820 -0.053 0.000 2.355 120 A HA 0.810 5.130 4.320 0.000 0.000 0.317 120 A C -0.908 176.619 177.584 -0.095 0.000 1.094 120 A CA -0.641 51.337 52.037 -0.098 0.000 0.764 120 A CB 1.127 20.050 19.000 -0.128 0.000 1.230 120 A HN 0.661 nan 8.150 nan 0.000 0.448 121 V N 3.078 122.919 119.914 -0.121 0.000 2.376 121 V HA 0.398 4.518 4.120 0.000 0.000 0.287 121 V C -0.565 175.408 176.094 -0.202 0.000 1.015 121 V CA -0.477 61.747 62.300 -0.127 0.000 0.834 121 V CB 1.408 33.171 31.823 -0.101 0.000 1.001 121 V HN 0.631 nan 8.190 nan 0.000 0.428 122 V N 4.743 124.515 119.914 -0.236 0.000 2.334 122 V HA 0.578 4.698 4.120 0.000 0.000 0.281 122 V C 0.372 176.290 176.094 -0.293 0.000 1.016 122 V CA -0.297 61.767 62.300 -0.393 0.000 0.832 122 V CB 1.684 33.243 31.823 -0.440 0.000 0.999 122 V HN 0.997 nan 8.190 nan 0.000 0.439 123 T N 0.983 115.366 114.554 -0.286 0.000 2.912 123 T HA 0.561 4.911 4.350 0.000 0.000 0.288 123 T C -0.511 174.083 174.700 -0.177 0.000 1.030 123 T CA -0.835 61.153 62.100 -0.187 0.000 1.020 123 T CB 2.001 70.789 68.868 -0.133 0.000 1.056 123 T HN 0.461 nan 8.240 nan 0.000 0.480 124 N N 2.614 121.244 118.700 -0.118 0.000 2.511 124 N HA 0.477 5.217 4.740 0.000 0.000 0.249 124 N C -2.271 173.206 175.510 -0.054 0.000 0.971 124 N CA -1.513 51.487 53.050 -0.083 0.000 0.938 124 N CB 0.166 38.615 38.487 -0.063 0.000 1.131 124 N HN 0.533 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 63.082 63.100 -0.030 0.000 0.800 125 P CB 0.000 31.688 31.700 -0.020 0.000 0.726