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 1soq_1_C DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIYA DATA SEQUENCE ELSPYSYSTT 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 0.000 174.956 174.990 -0.056 0.000 1.270 10 C CA 0.000 58.986 59.018 -0.053 0.000 1.963 10 C CB 0.000 27.704 27.740 -0.060 0.000 2.134 11 P HA 0.071 nan 4.420 nan 0.000 0.235 11 P C 0.058 177.278 177.300 -0.133 0.000 1.177 11 P CA 0.556 63.639 63.100 -0.027 0.000 0.785 11 P CB 0.725 32.468 31.700 0.073 0.000 0.885 12 L N 0.455 121.481 121.223 -0.329 0.000 2.342 12 L HA 0.485 4.825 4.340 -0.000 0.000 0.276 12 L C -0.636 176.124 176.870 -0.183 0.000 0.997 12 L CA -0.665 53.990 54.840 -0.308 0.000 0.838 12 L CB 1.091 42.809 42.059 -0.567 0.000 1.224 12 L HN -0.216 nan 8.230 nan 0.000 0.416 13 M N 4.189 123.711 119.600 -0.129 0.000 2.602 13 M HA 0.738 5.218 4.480 -0.000 0.000 0.312 13 M C -1.237 174.948 176.300 -0.190 0.000 1.181 13 M CA -0.898 54.308 55.300 -0.157 0.000 0.910 13 M CB 2.571 35.082 32.600 -0.148 0.000 1.723 13 M HN 0.221 nan 8.290 nan 0.000 0.459 14 V N 1.607 121.387 119.914 -0.223 0.000 2.760 14 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 14 V C -1.167 174.759 176.094 -0.280 0.000 1.077 14 V CA -0.764 61.390 62.300 -0.242 0.000 0.910 14 V CB 2.345 34.053 31.823 -0.191 0.000 1.008 14 V HN 0.743 nan 8.190 nan 0.000 0.424 15 K N 3.276 123.479 120.400 -0.327 0.000 2.579 15 K HA 0.706 5.026 4.320 -0.000 0.000 0.250 15 K C -1.689 174.815 176.600 -0.160 0.000 0.952 15 K CA -0.279 55.845 56.287 -0.272 0.000 0.857 15 K CB 1.742 34.003 32.500 -0.399 0.000 1.123 15 K HN 0.433 nan 8.250 nan 0.000 0.433 16 V N 6.042 125.869 119.914 -0.145 0.000 2.417 16 V HA 0.522 4.642 4.120 -0.000 0.000 0.291 16 V C -0.448 175.576 176.094 -0.118 0.000 1.024 16 V CA -0.807 61.409 62.300 -0.140 0.000 0.861 16 V CB 1.201 32.889 31.823 -0.226 0.000 0.985 16 V HN 0.647 nan 8.190 nan 0.000 0.436 17 L N 3.434 124.622 121.223 -0.059 0.000 2.342 17 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 17 L C -0.524 176.341 176.870 -0.009 0.000 1.008 17 L CA -0.606 54.222 54.840 -0.019 0.000 0.818 17 L CB 2.142 44.227 42.059 0.044 0.000 1.296 17 L HN 0.540 nan 8.230 nan 0.000 0.427 18 D N 1.518 121.934 120.400 0.027 0.000 2.373 18 D HA 0.334 4.974 4.640 -0.000 0.000 0.227 18 D C 0.422 176.839 176.300 0.195 0.000 1.091 18 D CA -0.331 53.747 54.000 0.130 0.000 0.840 18 D CB 2.183 43.072 40.800 0.148 0.000 1.060 18 D HN 0.618 nan 8.370 nan 0.000 0.502 19 A N 3.343 126.315 122.820 0.253 0.000 2.208 19 A HA 0.037 4.357 4.320 -0.000 0.000 0.209 19 A C 1.866 179.568 177.584 0.197 0.000 1.161 19 A CA 0.357 52.512 52.037 0.196 0.000 0.782 19 A CB 0.163 19.271 19.000 0.180 0.000 0.816 19 A HN 0.486 nan 8.150 nan 0.000 0.477 20 V N 0.258 120.339 119.914 0.278 0.000 2.725 20 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 20 V C 2.366 178.564 176.094 0.173 0.000 1.058 20 V CA 1.896 64.331 62.300 0.225 0.000 1.080 20 V CB -0.540 31.461 31.823 0.297 0.000 0.713 20 V HN 0.824 nan 8.190 nan 0.000 0.465 21 R N 0.279 120.888 120.500 0.181 0.000 2.404 21 R HA 0.411 4.751 4.340 -0.000 0.000 0.237 21 R C 1.273 177.632 176.300 0.098 0.000 0.907 21 R CA 0.652 56.828 56.100 0.127 0.000 1.063 21 R CB 0.355 30.730 30.300 0.127 0.000 1.134 21 R HN 0.310 nan 8.270 nan 0.000 0.529 22 G N 1.464 110.326 108.800 0.102 0.000 2.298 22 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.287 22 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.287 22 G C -0.210 174.728 174.900 0.063 0.000 1.075 22 G CA 0.429 45.575 45.100 0.076 0.000 0.960 22 G HN 0.683 nan 8.290 nan 0.000 0.502 23 S N -1.793 113.947 115.700 0.067 0.000 2.671 23 S HA 0.882 5.351 4.470 -0.000 0.000 0.277 23 S C -3.166 171.453 174.600 0.032 0.000 1.165 23 S CA -1.606 56.622 58.200 0.047 0.000 0.822 23 S CB 2.727 65.957 63.200 0.049 0.000 1.150 23 S HN 0.096 nan 8.310 nan 0.000 0.479 24 P HA 0.340 nan 4.420 nan 0.000 0.269 24 P C -0.894 176.376 177.300 -0.051 0.000 1.209 24 P CA -0.044 63.041 63.100 -0.025 0.000 0.776 24 P CB 0.165 31.850 31.700 -0.026 0.000 0.876 25 A N 4.097 126.827 122.820 -0.150 0.000 2.347 25 A HA 0.381 4.701 4.320 -0.000 0.000 0.287 25 A C 0.109 177.562 177.584 -0.218 0.000 1.199 25 A CA -0.300 51.551 52.037 -0.309 0.000 0.851 25 A CB -0.753 17.837 19.000 -0.684 0.000 1.118 25 A HN 0.462 nan 8.150 nan 0.000 0.525 26 I N 1.819 122.360 120.570 -0.048 0.000 2.437 26 I HA 0.231 4.401 4.170 -0.000 0.000 0.298 26 I C 0.508 176.633 176.117 0.014 0.000 0.984 26 I CA -0.477 60.812 61.300 -0.017 0.000 1.214 26 I CB 1.190 39.203 38.000 0.023 0.000 1.365 26 I HN 0.931 nan 8.210 nan 0.000 0.469 27 N N 1.733 120.415 118.700 -0.029 0.000 2.747 27 N HA -0.140 4.599 4.740 -0.000 0.000 0.249 27 N C -0.759 174.737 175.510 -0.023 0.000 1.107 27 N CA -0.160 52.880 53.050 -0.017 0.000 0.707 27 N CB -0.838 37.659 38.487 0.016 0.000 1.054 27 N HN 0.206 nan 8.380 nan 0.000 0.555 28 V N 0.906 120.758 119.914 -0.104 0.000 2.488 28 V HA 0.493 4.613 4.120 -0.000 0.000 0.277 28 V C 0.919 176.934 176.094 -0.132 0.000 1.046 28 V CA -0.338 61.875 62.300 -0.144 0.000 0.986 28 V CB 1.304 32.938 31.823 -0.314 0.000 0.989 28 V HN 0.320 nan 8.190 nan 0.000 0.475 29 A N 5.567 128.338 122.820 -0.082 0.000 2.450 29 A HA 0.563 4.883 4.320 -0.000 0.000 0.255 29 A C -0.309 177.174 177.584 -0.169 0.000 1.096 29 A CA -0.157 51.811 52.037 -0.115 0.000 0.778 29 A CB 0.281 19.288 19.000 0.012 0.000 1.031 29 A HN 0.708 nan 8.150 nan 0.000 0.494 30 V N 4.549 124.278 119.914 -0.307 0.000 2.407 30 V HA 0.297 4.417 4.120 -0.000 0.000 0.291 30 V C -0.810 175.013 176.094 -0.451 0.000 1.018 30 V CA -0.440 61.697 62.300 -0.271 0.000 0.842 30 V CB 1.140 32.835 31.823 -0.214 0.000 0.996 30 V HN 0.964 nan 8.190 nan 0.000 0.426 31 H N 2.473 121.493 119.070 -0.085 0.000 2.511 31 H HA 0.661 5.217 4.556 -0.000 0.000 0.328 31 H C -0.461 174.759 175.328 -0.181 0.000 1.044 31 H CA -0.483 55.466 56.048 -0.165 0.000 1.212 31 H CB 1.866 31.562 29.762 -0.111 0.000 1.428 31 H HN 0.458 nan 8.280 nan 0.000 0.483 32 V N 4.924 124.724 119.914 -0.191 0.000 2.483 32 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 32 V C -0.574 175.402 176.094 -0.197 0.000 1.035 32 V CA -0.609 61.676 62.300 -0.025 0.000 0.896 32 V CB 0.623 32.562 31.823 0.193 0.000 0.986 32 V HN 0.535 nan 8.190 nan 0.000 0.447 33 F N 2.663 122.686 119.950 0.120 0.000 2.593 33 F HA 0.741 5.267 4.527 -0.000 0.000 0.320 33 F C 0.160 176.035 175.800 0.126 0.000 1.060 33 F CA -0.916 57.174 58.000 0.151 0.000 0.940 33 F CB 1.906 40.921 39.000 0.024 0.000 1.268 33 F HN 0.277 nan 8.300 nan 0.000 0.475 34 R N 1.260 121.963 120.500 0.337 0.000 2.599 34 R HA 0.349 4.689 4.340 -0.000 0.000 0.295 34 R C -0.897 175.467 176.300 0.106 0.000 0.963 34 R CA -0.909 55.139 56.100 -0.086 0.000 0.883 34 R CB 1.602 31.644 30.300 -0.429 0.000 1.171 34 R HN 0.630 nan 8.270 nan 0.000 0.450 35 K N 2.530 122.848 120.400 -0.137 0.000 2.383 35 K HA 0.201 4.521 4.320 -0.000 0.000 0.286 35 K C -0.621 175.785 176.600 -0.323 0.000 1.051 35 K CA 0.036 56.011 56.287 -0.521 0.000 0.974 35 K CB 0.985 33.049 32.500 -0.726 0.000 0.968 35 K HN 0.648 nan 8.250 nan 0.000 0.475 36 A N 3.153 125.811 122.820 -0.271 0.000 2.242 36 A HA 0.493 4.813 4.320 -0.000 0.000 0.304 36 A C 1.074 178.551 177.584 -0.177 0.000 1.100 36 A CA 0.250 52.187 52.037 -0.167 0.000 0.860 36 A CB 0.775 19.719 19.000 -0.095 0.000 1.168 36 A HN 0.865 nan 8.150 nan 0.000 0.503 37 A N -0.336 122.411 122.820 -0.121 0.000 1.908 37 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 37 A C 1.518 179.035 177.584 -0.111 0.000 1.181 37 A CA 2.231 54.204 52.037 -0.107 0.000 0.627 37 A CB -0.808 18.148 19.000 -0.073 0.000 0.818 37 A HN 0.787 nan 8.150 nan 0.000 0.445 38 D N -1.177 119.162 120.400 -0.102 0.000 2.239 38 D HA -0.154 4.486 4.640 -0.000 0.000 0.202 38 D C 0.676 176.894 176.300 -0.137 0.000 0.993 38 D CA 1.899 55.840 54.000 -0.098 0.000 0.874 38 D CB -0.222 40.528 40.800 -0.084 0.000 0.922 38 D HN 0.596 nan 8.370 nan 0.000 0.464 39 D N -2.294 117.988 120.400 -0.196 0.000 3.044 39 D HA -0.134 4.506 4.640 -0.000 0.000 0.206 39 D C -0.407 175.667 176.300 -0.378 0.000 1.053 39 D CA 1.234 55.067 54.000 -0.277 0.000 0.990 39 D CB -1.259 39.418 40.800 -0.205 0.000 1.078 39 D HN 0.359 nan 8.370 nan 0.000 0.433 40 T N -3.351 111.015 114.554 -0.312 0.000 2.897 40 T HA 0.617 4.967 4.350 -0.000 0.000 0.278 40 T C 0.140 174.625 174.700 -0.358 0.000 0.981 40 T CA -0.694 61.225 62.100 -0.300 0.000 0.973 40 T CB 0.909 69.711 68.868 -0.110 0.000 1.092 40 T HN 0.228 nan 8.240 nan 0.000 0.543 41 W N 1.494 122.760 121.300 -0.058 0.000 2.335 41 W HA 0.419 5.079 4.660 -0.000 0.000 0.307 41 W C 0.497 177.083 176.519 0.111 0.000 1.117 41 W CA -0.718 56.610 57.345 -0.029 0.000 1.228 41 W CB 0.760 30.091 29.460 -0.214 0.000 1.240 41 W HN 0.827 nan 8.180 nan 0.000 0.468 42 E N 4.130 124.590 120.200 0.433 0.000 2.195 42 E HA 0.517 4.867 4.350 -0.000 0.000 0.271 42 E C -2.589 174.272 176.600 0.436 0.000 0.923 42 E CA -2.652 53.962 56.400 0.356 0.000 0.790 42 E CB 1.683 31.497 29.700 0.190 0.000 1.155 42 E HN 0.020 nan 8.360 nan 0.000 0.402 43 P HA -0.030 nan 4.420 nan 0.000 0.266 43 P C -1.081 176.284 177.300 0.108 0.000 1.195 43 P CA 0.120 63.223 63.100 0.004 0.000 0.768 43 P CB 0.219 31.904 31.700 -0.025 0.000 0.838 44 F N 2.261 122.136 119.950 -0.125 0.000 2.754 44 F HA 0.604 5.131 4.527 -0.000 0.000 0.316 44 F C -0.261 175.523 175.800 -0.026 0.000 0.959 44 F CA 0.398 58.402 58.000 0.006 0.000 1.148 44 F CB 0.607 39.692 39.000 0.142 0.000 0.951 44 F HN 0.413 nan 8.300 nan 0.000 0.625 45 A N 0.101 122.842 122.820 -0.132 0.000 2.583 45 A HA 0.633 4.953 4.320 -0.000 0.000 0.292 45 A C -1.105 176.374 177.584 -0.175 0.000 1.045 45 A CA 0.058 51.967 52.037 -0.214 0.000 0.672 45 A CB 0.485 19.353 19.000 -0.219 0.000 1.283 45 A HN 0.655 nan 8.150 nan 0.000 0.419 46 S N -0.402 115.182 115.700 -0.194 0.000 2.596 46 S HA 0.992 5.461 4.470 -0.000 0.000 0.270 46 S C -0.219 174.236 174.600 -0.242 0.000 1.155 46 S CA 0.154 58.192 58.200 -0.270 0.000 0.827 46 S CB 1.252 64.311 63.200 -0.234 0.000 1.130 46 S HN 2.767 nan 8.310 nan 0.000 0.467 47 G N 0.355 108.975 108.800 -0.300 0.000 2.342 47 G HA2 0.544 4.503 3.960 -0.000 0.000 0.297 47 G HA3 0.544 4.503 3.960 -0.000 0.000 0.297 47 G C -2.431 172.332 174.900 -0.229 0.000 1.313 47 G CA -0.865 44.105 45.100 -0.216 0.000 0.830 47 G HN 0.710 nan 8.290 nan 0.000 0.506 48 K N 0.588 120.884 120.400 -0.173 0.000 2.371 48 K HA 0.688 5.007 4.320 -0.000 0.000 0.251 48 K C 0.323 176.815 176.600 -0.180 0.000 0.934 48 K CA -0.450 55.744 56.287 -0.154 0.000 0.798 48 K CB 1.740 34.185 32.500 -0.092 0.000 1.204 48 K HN 0.844 nan 8.250 nan 0.000 0.427 49 T N -0.558 113.884 114.554 -0.188 0.000 2.930 49 T HA 0.187 4.537 4.350 -0.000 0.000 0.306 49 T C 0.683 175.293 174.700 -0.151 0.000 1.045 49 T CA -0.660 61.312 62.100 -0.213 0.000 1.134 49 T CB 0.691 69.434 68.868 -0.207 0.000 0.961 49 T HN 0.542 nan 8.240 nan 0.000 0.545 50 S N 1.483 117.087 115.700 -0.159 0.000 2.632 50 S HA 0.239 4.709 4.470 -0.000 0.000 0.267 50 S C 1.070 175.659 174.600 -0.017 0.000 1.193 50 S CA -0.641 57.549 58.200 -0.017 0.000 1.003 50 S CB 0.269 63.558 63.200 0.147 0.000 1.073 50 S HN 0.743 nan 8.310 nan 0.000 0.553 51 E N 0.524 120.735 120.200 0.018 0.000 2.333 51 E HA -0.057 4.293 4.350 -0.000 0.000 0.198 51 E C 1.723 178.322 176.600 -0.001 0.000 1.007 51 E CA 1.228 57.633 56.400 0.008 0.000 0.845 51 E CB -0.206 29.503 29.700 0.016 0.000 0.766 51 E HN 0.710 nan 8.360 nan 0.000 0.507 52 S N -1.671 114.028 115.700 -0.002 0.000 2.597 52 S HA 0.256 4.726 4.470 -0.000 0.000 0.224 52 S C 1.457 176.030 174.600 -0.046 0.000 0.955 52 S CA 0.150 58.343 58.200 -0.012 0.000 0.933 52 S CB 0.374 63.576 63.200 0.004 0.000 0.788 52 S HN 0.278 nan 8.310 nan 0.000 0.488 53 G N 0.600 109.355 108.800 -0.074 0.000 2.168 53 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 53 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 53 G C -0.243 174.561 174.900 -0.160 0.000 0.997 53 G CA 0.447 45.474 45.100 -0.122 0.000 0.708 53 G HN 0.634 nan 8.290 nan 0.000 0.520 54 E N -1.424 118.673 120.200 -0.170 0.000 2.249 54 E HA 0.735 5.085 4.350 -0.000 0.000 0.263 54 E C -0.787 175.574 176.600 -0.399 0.000 0.950 54 E CA -1.134 55.128 56.400 -0.231 0.000 0.827 54 E CB 1.787 31.394 29.700 -0.154 0.000 1.220 54 E HN 0.083 nan 8.360 nan 0.000 0.411 55 L N 2.737 123.718 121.223 -0.402 0.000 2.345 55 L HA 0.213 4.553 4.340 -0.000 0.000 0.274 55 L C -1.108 175.528 176.870 -0.390 0.000 0.999 55 L CA -0.303 54.253 54.840 -0.473 0.000 0.849 55 L CB 0.552 42.434 42.059 -0.296 0.000 1.220 55 L HN 0.501 nan 8.230 nan 0.000 0.422 56 H N 2.497 121.508 119.070 -0.098 0.000 2.458 56 H HA 0.607 5.163 4.556 -0.000 0.000 0.330 56 H C 0.600 175.874 175.328 -0.090 0.000 1.111 56 H CA -0.718 55.277 56.048 -0.088 0.000 1.245 56 H CB 1.517 31.236 29.762 -0.073 0.000 1.456 56 H HN 0.793 nan 8.280 nan 0.000 0.488 57 G N 2.234 111.061 108.800 0.045 0.000 2.256 57 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.272 57 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.272 57 G C 0.398 175.263 174.900 -0.059 0.000 1.076 57 G CA 0.356 45.451 45.100 -0.008 0.000 0.882 57 G HN 0.561 nan 8.290 nan 0.000 0.497 58 L N -0.513 120.653 121.223 -0.095 0.000 2.068 58 L HA 0.476 4.816 4.340 -0.000 0.000 0.204 58 L C 1.480 178.253 176.870 -0.161 0.000 1.076 58 L CA 2.829 57.590 54.840 -0.133 0.000 0.753 58 L CB -0.039 41.934 42.059 -0.144 0.000 0.910 58 L HN 0.622 nan 8.230 nan 0.000 0.439 59 T N -2.786 111.678 114.554 -0.149 0.000 2.762 59 T HA 0.509 4.859 4.350 -0.000 0.000 0.301 59 T C -0.434 174.220 174.700 -0.077 0.000 1.299 59 T CA -0.010 61.998 62.100 -0.154 0.000 1.005 59 T CB 0.986 69.775 68.868 -0.131 0.000 1.377 59 T HN 0.350 nan 8.240 nan 0.000 0.504 60 T N -0.209 114.335 114.554 -0.016 0.000 2.870 60 T HA 0.625 4.975 4.350 -0.000 0.000 0.277 60 T C 0.794 175.566 174.700 0.121 0.000 1.000 60 T CA -0.336 61.783 62.100 0.031 0.000 0.982 60 T CB 1.207 70.087 68.868 0.020 0.000 1.249 60 T HN 0.534 nan 8.240 nan 0.000 0.589 61 E N 0.488 120.761 120.200 0.121 0.000 2.008 61 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 61 E C 2.150 178.869 176.600 0.198 0.000 0.986 61 E CA 1.633 58.141 56.400 0.179 0.000 0.807 61 E CB -0.312 29.462 29.700 0.125 0.000 0.766 61 E HN 0.929 nan 8.360 nan 0.000 0.450 62 E N 0.865 121.147 120.200 0.136 0.000 2.219 62 E HA -0.249 4.100 4.350 -0.000 0.000 0.198 62 E C 1.498 178.197 176.600 0.165 0.000 0.998 62 E CA 1.204 57.677 56.400 0.123 0.000 0.818 62 E CB -0.082 29.667 29.700 0.082 0.000 0.741 62 E HN 0.138 nan 8.360 nan 0.000 0.477 63 E N 0.335 120.658 120.200 0.206 0.000 2.112 63 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 63 E C 0.210 177.136 176.600 0.543 0.000 0.979 63 E CA 0.334 56.910 56.400 0.294 0.000 0.814 63 E CB -0.171 29.630 29.700 0.168 0.000 0.762 63 E HN 0.265 nan 8.360 nan 0.000 0.460 64 F N 2.305 122.441 119.950 0.310 0.000 2.652 64 F HA 0.155 4.682 4.527 -0.000 0.000 0.352 64 F C 0.192 176.087 175.800 0.159 0.000 1.259 64 F CA -0.620 57.533 58.000 0.256 0.000 1.249 64 F CB -0.204 38.880 39.000 0.140 0.000 1.628 64 F HN -0.348 nan 8.300 nan 0.000 0.654 65 V N 3.577 123.531 119.914 0.066 0.000 3.336 65 V HA 0.259 4.378 4.120 -0.000 0.000 0.314 65 V C 0.162 176.183 176.094 -0.122 0.000 1.088 65 V CA -0.838 61.445 62.300 -0.029 0.000 1.033 65 V CB 1.644 33.491 31.823 0.041 0.000 1.181 65 V HN 0.532 nan 8.190 nan 0.000 0.449 66 E N 0.591 120.736 120.200 -0.092 0.000 2.452 66 E HA 0.437 4.787 4.350 -0.000 0.000 0.261 66 E C -0.123 176.413 176.600 -0.108 0.000 0.987 66 E CA 0.808 57.153 56.400 -0.092 0.000 0.926 66 E CB 0.412 30.079 29.700 -0.055 0.000 0.934 66 E HN 0.985 nan 8.360 nan 0.000 0.452 67 G N 3.044 111.765 108.800 -0.132 0.000 2.313 67 G HA2 0.231 4.191 3.960 -0.000 0.000 0.296 67 G HA3 0.231 4.191 3.960 -0.000 0.000 0.296 67 G C -1.373 173.359 174.900 -0.280 0.000 1.356 67 G CA -0.947 43.990 45.100 -0.272 0.000 0.833 67 G HN 0.520 nan 8.290 nan 0.000 0.552 68 I N 1.212 121.584 120.570 -0.330 0.000 2.307 68 I HA 0.381 4.550 4.170 -0.000 0.000 0.289 68 I C -0.771 175.206 176.117 -0.233 0.000 1.021 68 I CA -0.558 60.623 61.300 -0.199 0.000 1.224 68 I CB 0.851 38.801 38.000 -0.084 0.000 1.376 68 I HN 0.358 nan 8.210 nan 0.000 0.470 69 Y N 5.325 125.392 120.300 -0.388 0.000 2.419 69 Y HA 0.468 5.018 4.550 -0.000 0.000 0.328 69 Y C 0.189 175.882 175.900 -0.345 0.000 1.162 69 Y CA -0.704 57.177 58.100 -0.365 0.000 1.174 69 Y CB 1.461 39.543 38.460 -0.629 0.000 1.228 69 Y HN 0.392 nan 8.280 nan 0.000 0.473 70 K N 1.534 121.850 120.400 -0.141 0.000 2.376 70 K HA 0.681 5.000 4.320 -0.000 0.000 0.257 70 K C -2.073 174.534 176.600 0.012 0.000 0.939 70 K CA -0.588 55.539 56.287 -0.266 0.000 0.809 70 K CB 1.206 33.123 32.500 -0.971 0.000 1.121 70 K HN 0.512 nan 8.250 nan 0.000 0.425 71 V N 4.138 124.104 119.914 0.087 0.000 2.328 71 V HA 0.244 4.364 4.120 -0.000 0.000 0.278 71 V C -0.467 175.643 176.094 0.026 0.000 1.021 71 V CA -0.635 61.724 62.300 0.098 0.000 0.838 71 V CB 1.036 32.937 31.823 0.130 0.000 0.999 71 V HN 0.833 nan 8.190 nan 0.000 0.447 72 E N 5.089 125.311 120.200 0.036 0.000 2.109 72 E HA 0.499 4.849 4.350 -0.000 0.000 0.278 72 E C -0.937 175.647 176.600 -0.026 0.000 0.954 72 E CA -0.538 55.839 56.400 -0.038 0.000 0.779 72 E CB 1.086 30.742 29.700 -0.073 0.000 1.093 72 E HN 0.647 nan 8.360 nan 0.000 0.401 73 I N 3.852 124.382 120.570 -0.067 0.000 2.304 73 I HA 0.091 4.260 4.170 -0.000 0.000 0.291 73 I C 0.054 176.159 176.117 -0.020 0.000 1.018 73 I CA -0.594 60.656 61.300 -0.083 0.000 1.260 73 I CB 1.060 38.965 38.000 -0.159 0.000 1.390 73 I HN 0.497 nan 8.210 nan 0.000 0.475 74 D N 5.342 125.752 120.400 0.016 0.000 2.545 74 D HA -0.011 4.629 4.640 -0.000 0.000 0.227 74 D C 1.507 177.838 176.300 0.051 0.000 1.150 74 D CA -0.061 53.986 54.000 0.080 0.000 1.046 74 D CB 0.555 41.421 40.800 0.111 0.000 1.098 74 D HN 0.677 nan 8.370 nan 0.000 0.502 75 T N -0.064 114.525 114.554 0.058 0.000 2.821 75 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 75 T C 1.812 176.641 174.700 0.215 0.000 1.046 75 T CA 0.728 62.875 62.100 0.078 0.000 1.139 75 T CB -0.012 68.938 68.868 0.137 0.000 0.871 75 T HN 0.242 nan 8.240 nan 0.000 0.454 76 K N 1.013 121.543 120.400 0.216 0.000 2.009 76 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 76 K C 2.672 179.379 176.600 0.177 0.000 1.049 76 K CA 1.727 58.143 56.287 0.214 0.000 0.929 76 K CB -0.410 32.169 32.500 0.131 0.000 0.714 76 K HN 0.363 nan 8.250 nan 0.000 0.440 77 S N 0.069 115.846 115.700 0.128 0.000 2.370 77 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 77 S C 1.614 176.259 174.600 0.075 0.000 1.033 77 S CA 1.382 59.637 58.200 0.092 0.000 1.011 77 S CB -0.500 62.748 63.200 0.079 0.000 0.852 77 S HN 0.404 nan 8.310 nan 0.000 0.457 78 Y N 0.857 121.107 120.300 -0.082 0.000 2.097 78 Y HA -0.230 4.319 4.550 -0.000 0.000 0.282 78 Y C 1.916 177.706 175.900 -0.183 0.000 1.152 78 Y CA 1.418 59.386 58.100 -0.221 0.000 1.136 78 Y CB -0.641 37.557 38.460 -0.436 0.000 0.975 78 Y HN 0.300 nan 8.280 nan 0.000 0.498 79 W N 0.648 121.950 121.300 0.002 0.000 2.381 79 W HA -0.147 4.513 4.660 -0.000 0.000 0.301 79 W C 2.392 178.862 176.519 -0.082 0.000 1.205 79 W CA 0.714 58.015 57.345 -0.074 0.000 1.285 79 W CB -0.171 29.326 29.460 0.060 0.000 1.133 79 W HN -0.182 nan 8.180 nan 0.000 0.521 80 K N 0.462 120.969 120.400 0.178 0.000 2.044 80 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 80 K C 2.073 178.694 176.600 0.035 0.000 1.049 80 K CA 1.683 58.028 56.287 0.096 0.000 0.927 80 K CB -1.248 31.298 32.500 0.077 0.000 0.713 80 K HN 0.187 nan 8.250 nan 0.000 0.443 81 A N 0.939 123.749 122.820 -0.017 0.000 2.024 81 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 81 A C 2.019 179.564 177.584 -0.064 0.000 1.164 81 A CA 1.172 53.179 52.037 -0.050 0.000 0.643 81 A CB -0.458 18.492 19.000 -0.083 0.000 0.806 81 A HN 0.240 nan 8.150 nan 0.000 0.451 82 L N -1.183 119.991 121.223 -0.082 0.000 2.611 82 L HA 0.258 4.598 4.340 -0.000 0.000 0.229 82 L C 1.449 178.338 176.870 0.033 0.000 1.137 82 L CA 0.422 55.235 54.840 -0.045 0.000 0.901 82 L CB -0.135 41.879 42.059 -0.075 0.000 1.098 82 L HN 0.538 nan 8.230 nan 0.000 0.456 83 G N 0.924 109.749 108.800 0.040 0.000 2.137 83 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.237 83 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.237 83 G C -0.016 174.925 174.900 0.069 0.000 1.002 83 G CA -0.113 45.015 45.100 0.048 0.000 0.702 83 G HN 0.303 nan 8.290 nan 0.000 0.515 84 I N 0.353 120.988 120.570 0.107 0.000 2.530 84 I HA 0.520 4.689 4.170 -0.000 0.000 0.297 84 I C 0.238 176.414 176.117 0.098 0.000 1.011 84 I CA -0.807 60.554 61.300 0.102 0.000 1.107 84 I CB 2.220 40.294 38.000 0.123 0.000 1.285 84 I HN 0.063 nan 8.210 nan 0.000 0.436 85 S N 7.097 122.832 115.700 0.057 0.000 2.466 85 S HA 0.449 4.919 4.470 -0.000 0.000 0.313 85 S C -2.044 172.544 174.600 -0.020 0.000 1.078 85 S CA -1.326 56.900 58.200 0.042 0.000 1.115 85 S CB 0.147 63.376 63.200 0.048 0.000 1.006 85 S HN 0.371 nan 8.310 nan 0.000 0.487 86 P HA 0.295 nan 4.420 nan 0.000 0.293 86 P C 0.492 177.574 177.300 -0.363 0.000 1.304 86 P CA -0.640 62.304 63.100 -0.260 0.000 0.767 86 P CB 0.548 32.194 31.700 -0.089 0.000 1.247 87 F N -0.377 119.127 119.950 -0.744 0.000 2.220 87 F HA 0.095 4.621 4.527 -0.000 0.000 0.290 87 F C 0.941 176.488 175.800 -0.422 0.000 1.080 87 F CA 0.776 58.328 58.000 -0.746 0.000 1.318 87 F CB -0.679 37.709 39.000 -1.020 0.000 1.063 87 F HN 0.229 nan 8.300 nan 0.000 0.498 88 H N 0.544 119.532 119.070 -0.137 0.000 2.511 88 H HA 0.188 4.744 4.556 -0.000 0.000 0.346 88 H C 1.206 176.433 175.328 -0.169 0.000 1.128 88 H CA -0.163 55.798 56.048 -0.146 0.000 1.342 88 H CB 0.711 30.560 29.762 0.145 0.000 1.470 88 H HN 0.041 nan 8.280 nan 0.000 0.546 89 E N 1.360 121.453 120.200 -0.179 0.000 2.152 89 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 89 E C -0.093 176.436 176.600 -0.118 0.000 0.983 89 E CA 1.087 57.361 56.400 -0.211 0.000 0.818 89 E CB 0.070 29.548 29.700 -0.370 0.000 0.758 89 E HN 0.811 nan 8.360 nan 0.000 0.467 90 H N -3.324 115.794 119.070 0.079 0.000 2.876 90 H HA 0.611 5.167 4.556 -0.000 0.000 0.284 90 H C -1.442 173.835 175.328 -0.085 0.000 1.445 90 H CA -0.676 55.378 56.048 0.010 0.000 1.141 90 H CB 0.603 30.360 29.762 -0.007 0.000 1.816 90 H HN -0.031 nan 8.280 nan 0.000 0.511 91 A N 0.746 123.527 122.820 -0.066 0.000 2.304 91 A HA 0.661 4.981 4.320 -0.000 0.000 0.314 91 A C -1.105 176.374 177.584 -0.175 0.000 1.187 91 A CA -0.782 50.933 52.037 -0.535 0.000 0.810 91 A CB 0.534 18.815 19.000 -1.198 0.000 1.183 91 A HN 0.568 nan 8.150 nan 0.000 0.487 92 E N 1.015 121.224 120.200 0.015 0.000 2.183 92 E HA 0.566 4.916 4.350 -0.000 0.000 0.271 92 E C -0.976 175.682 176.600 0.097 0.000 0.919 92 E CA -0.704 55.726 56.400 0.050 0.000 0.781 92 E CB 2.041 31.791 29.700 0.083 0.000 1.140 92 E HN 0.213 nan 8.360 nan 0.000 0.402 93 V N 2.941 122.908 119.914 0.088 0.000 2.349 93 V HA 0.333 4.453 4.120 -0.000 0.000 0.284 93 V C -0.744 175.506 176.094 0.261 0.000 1.014 93 V CA -0.853 61.550 62.300 0.173 0.000 0.826 93 V CB 1.303 33.214 31.823 0.147 0.000 1.009 93 V HN 0.496 nan 8.190 nan 0.000 0.431 94 V N 6.782 126.846 119.914 0.249 0.000 2.398 94 V HA 0.728 4.848 4.120 -0.000 0.000 0.286 94 V C -0.427 175.888 176.094 0.369 0.000 1.026 94 V CA -0.464 61.976 62.300 0.233 0.000 0.868 94 V CB 1.155 33.072 31.823 0.158 0.000 0.982 94 V HN 0.802 nan 8.190 nan 0.000 0.443 95 F N 1.108 121.130 119.950 0.120 0.000 2.678 95 F HA 0.690 5.217 4.527 -0.000 0.000 0.308 95 F C -0.385 175.481 175.800 0.111 0.000 1.118 95 F CA -0.993 57.072 58.000 0.107 0.000 0.959 95 F CB 1.091 40.144 39.000 0.088 0.000 1.305 95 F HN 0.229 nan 8.300 nan 0.000 0.443 96 T N 2.292 116.927 114.554 0.136 0.000 2.832 96 T HA 0.679 5.029 4.350 -0.000 0.000 0.296 96 T C -0.090 174.674 174.700 0.107 0.000 0.968 96 T CA 0.156 62.278 62.100 0.036 0.000 1.107 96 T CB 0.829 69.740 68.868 0.072 0.000 0.916 96 T HN 0.927 nan 8.240 nan 0.000 0.517 97 A N 3.494 126.284 122.820 -0.051 0.000 2.355 97 A HA 0.685 5.004 4.320 -0.000 0.000 0.324 97 A C 0.699 178.237 177.584 -0.075 0.000 1.117 97 A CA -0.850 51.122 52.037 -0.107 0.000 0.785 97 A CB 0.522 19.174 19.000 -0.580 0.000 1.254 97 A HN 0.826 nan 8.150 nan 0.000 0.453 98 N N 0.675 119.442 118.700 0.111 0.000 2.778 98 N HA -0.201 4.538 4.740 -0.000 0.000 0.249 98 N C 0.627 176.165 175.510 0.046 0.000 1.069 98 N CA 1.383 54.472 53.050 0.065 0.000 0.831 98 N CB -0.853 37.566 38.487 -0.114 0.000 1.142 98 N HN 0.976 nan 8.380 nan 0.000 0.573 99 D N -0.624 119.814 120.400 0.063 0.000 2.351 99 D HA -0.031 4.609 4.640 -0.000 0.000 0.216 99 D C 0.621 176.948 176.300 0.045 0.000 0.968 99 D CA 0.829 54.853 54.000 0.040 0.000 0.899 99 D CB -0.108 40.719 40.800 0.044 0.000 0.907 99 D HN 0.164 nan 8.370 nan 0.000 0.514 100 S N -0.605 115.133 115.700 0.064 0.000 2.593 100 S HA 0.520 4.990 4.470 -0.000 0.000 0.236 100 S C 0.565 175.192 174.600 0.046 0.000 0.991 100 S CA 0.082 58.312 58.200 0.051 0.000 0.963 100 S CB 0.869 64.102 63.200 0.055 0.000 0.865 100 S HN 0.811 nan 8.310 nan 0.000 0.488 101 G N 2.212 111.040 108.800 0.048 0.000 2.479 101 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.686 101 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.686 101 G C -3.548 171.392 174.900 0.068 0.000 1.295 101 G CA -1.367 43.761 45.100 0.046 0.000 0.922 101 G HN 0.031 nan 8.290 nan 0.000 0.582 102 P HA 0.437 nan 4.420 nan 0.000 0.268 102 P C -0.218 177.155 177.300 0.122 0.000 1.205 102 P CA 0.068 63.237 63.100 0.115 0.000 0.771 102 P CB 0.578 32.343 31.700 0.108 0.000 0.858 103 R N 2.223 122.845 120.500 0.203 0.000 2.774 103 R HA 0.455 4.795 4.340 -0.000 0.000 0.272 103 R C -0.145 176.203 176.300 0.081 0.000 1.000 103 R CA -0.940 55.180 56.100 0.034 0.000 0.906 103 R CB 1.910 32.093 30.300 -0.195 0.000 1.227 103 R HN 0.466 nan 8.270 nan 0.000 0.468 104 R N 1.234 121.667 120.500 -0.111 0.000 2.312 104 R HA 0.424 4.764 4.340 -0.000 0.000 0.311 104 R C -0.785 175.379 176.300 -0.227 0.000 1.004 104 R CA -0.379 55.703 56.100 -0.030 0.000 0.902 104 R CB 0.870 31.149 30.300 -0.035 0.000 1.073 104 R HN 0.422 nan 8.270 nan 0.000 0.457 105 Y N 0.140 120.447 120.300 0.013 0.000 2.409 105 Y HA 0.314 4.864 4.550 -0.000 0.000 0.343 105 Y C 0.096 175.932 175.900 -0.108 0.000 0.973 105 Y CA -0.716 57.362 58.100 -0.037 0.000 1.064 105 Y CB 2.541 40.992 38.460 -0.015 0.000 1.207 105 Y HN 0.419 nan 8.280 nan 0.000 0.452 106 T N 5.031 119.586 114.554 0.001 0.000 2.833 106 T HA 0.454 4.803 4.350 -0.000 0.000 0.297 106 T C -0.616 173.997 174.700 -0.145 0.000 1.015 106 T CA -0.528 61.498 62.100 -0.124 0.000 0.963 106 T CB 0.390 69.160 68.868 -0.163 0.000 0.955 106 T HN 0.254 nan 8.240 nan 0.000 0.449 107 I N 4.137 124.588 120.570 -0.198 0.000 2.297 107 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 107 I C -0.384 175.606 176.117 -0.212 0.000 1.033 107 I CA -0.974 60.241 61.300 -0.142 0.000 1.253 107 I CB -0.068 37.861 38.000 -0.118 0.000 1.396 107 I HN 0.609 nan 8.210 nan 0.000 0.476 108 Y N 4.448 124.723 120.300 -0.042 0.000 2.308 108 Y HA 0.574 5.124 4.550 -0.000 0.000 0.329 108 Y C 0.615 176.505 175.900 -0.015 0.000 1.111 108 Y CA -0.485 57.596 58.100 -0.031 0.000 1.179 108 Y CB 1.469 39.918 38.460 -0.019 0.000 1.201 108 Y HN 0.648 nan 8.280 nan 0.000 0.483 109 A N 3.128 126.009 122.820 0.103 0.000 2.381 109 A HA 0.684 5.004 4.320 -0.000 0.000 0.299 109 A C -1.137 176.494 177.584 0.078 0.000 1.049 109 A CA -0.878 51.205 52.037 0.077 0.000 0.715 109 A CB 0.858 19.848 19.000 -0.016 0.000 1.222 109 A HN 0.757 nan 8.150 nan 0.000 0.428 110 E N 1.632 121.905 120.200 0.121 0.000 2.133 110 E HA 0.573 4.922 4.350 -0.000 0.000 0.274 110 E C -1.070 175.636 176.600 0.176 0.000 0.930 110 E CA -0.124 56.350 56.400 0.123 0.000 0.770 110 E CB 1.727 31.497 29.700 0.116 0.000 1.104 110 E HN 0.605 nan 8.360 nan 0.000 0.403 111 L N 1.982 123.321 121.223 0.194 0.000 2.317 111 L HA 0.631 4.970 4.340 -0.000 0.000 0.281 111 L C -0.207 176.984 176.870 0.535 0.000 1.024 111 L CA -0.698 54.352 54.840 0.351 0.000 0.810 111 L CB 1.687 43.920 42.059 0.290 0.000 1.240 111 L HN 0.439 nan 8.230 nan 0.000 0.427 112 S N 1.681 117.674 115.700 0.488 0.000 2.599 112 S HA 0.436 4.906 4.470 -0.000 0.000 0.287 112 S C -2.081 172.500 174.600 -0.031 0.000 1.105 112 S CA -0.995 57.368 58.200 0.271 0.000 0.899 112 S CB 2.408 65.701 63.200 0.155 0.000 1.100 112 S HN 0.346 nan 8.310 nan 0.000 0.482 113 P HA -0.112 nan 4.420 nan 0.000 0.216 113 P C 0.094 177.256 177.300 -0.230 0.000 1.154 113 P CA 1.569 64.195 63.100 -0.789 0.000 0.865 113 P CB 0.039 31.407 31.700 -0.554 0.000 0.789 114 Y N -2.023 118.247 120.300 -0.051 0.000 2.681 114 Y HA 0.463 5.013 4.550 -0.000 0.000 0.267 114 Y C 0.596 176.570 175.900 0.125 0.000 1.166 114 Y CA -0.078 58.035 58.100 0.023 0.000 1.209 114 Y CB 0.598 38.986 38.460 -0.120 0.000 1.161 114 Y HN -0.172 nan 8.280 nan 0.000 0.534 115 S N 0.215 116.117 115.700 0.337 0.000 2.543 115 S HA 0.597 5.067 4.470 -0.000 0.000 0.274 115 S C -1.887 172.876 174.600 0.273 0.000 1.149 115 S CA -0.540 57.817 58.200 0.261 0.000 0.866 115 S CB 0.702 63.980 63.200 0.129 0.000 1.111 115 S HN 0.198 nan 8.310 nan 0.000 0.457 116 Y N 0.733 121.063 120.300 0.049 0.000 2.534 116 Y HA 0.828 5.378 4.550 -0.000 0.000 0.345 116 Y C -0.720 175.193 175.900 0.022 0.000 1.031 116 Y CA -0.761 57.347 58.100 0.013 0.000 1.022 116 Y CB 1.251 39.664 38.460 -0.080 0.000 1.292 116 Y HN 0.672 nan 8.280 nan 0.000 0.459 117 S N 1.901 117.732 115.700 0.218 0.000 2.526 117 S HA 0.798 5.268 4.470 -0.000 0.000 0.293 117 S C -1.092 173.632 174.600 0.206 0.000 1.092 117 S CA -0.446 57.831 58.200 0.129 0.000 0.980 117 S CB 1.943 65.187 63.200 0.073 0.000 1.048 117 S HN 1.116 nan 8.310 nan 0.000 0.483 118 T N 1.728 116.386 114.554 0.173 0.000 2.916 118 T HA 0.685 5.034 4.350 -0.000 0.000 0.298 118 T C -1.180 173.587 174.700 0.112 0.000 1.031 118 T CA -0.218 61.980 62.100 0.163 0.000 0.993 118 T CB 1.568 70.553 68.868 0.194 0.000 1.045 118 T HN 0.781 nan 8.240 nan 0.000 0.454 119 T N 3.109 117.737 114.554 0.122 0.000 2.876 119 T HA 0.786 5.136 4.350 -0.000 0.000 0.289 119 T C -0.800 173.982 174.700 0.136 0.000 1.014 119 T CA -0.616 61.540 62.100 0.094 0.000 0.986 119 T CB 1.577 70.468 68.868 0.037 0.000 1.021 119 T HN 0.875 nan 8.240 nan 0.000 0.458 120 A N 2.092 124.958 122.820 0.076 0.000 2.330 120 A HA 0.785 5.105 4.320 -0.000 0.000 0.327 120 A C -0.685 176.941 177.584 0.071 0.000 1.155 120 A CA -0.615 51.455 52.037 0.056 0.000 0.803 120 A CB 0.996 19.974 19.000 -0.037 0.000 1.208 120 A HN 0.658 nan 8.150 nan 0.000 0.477 121 V N 3.228 123.202 119.914 0.099 0.000 2.384 121 V HA 0.407 4.527 4.120 -0.000 0.000 0.287 121 V C -0.528 175.542 176.094 -0.040 0.000 1.020 121 V CA -0.333 62.002 62.300 0.057 0.000 0.850 121 V CB 1.483 33.392 31.823 0.144 0.000 0.987 121 V HN 0.638 nan 8.190 nan 0.000 0.436 122 V N 4.899 124.755 119.914 -0.097 0.000 2.378 122 V HA 0.597 4.717 4.120 -0.000 0.000 0.288 122 V C 0.211 176.191 176.094 -0.190 0.000 1.016 122 V CA -0.359 61.789 62.300 -0.253 0.000 0.840 122 V CB 1.871 33.558 31.823 -0.227 0.000 0.994 122 V HN 0.981 nan 8.190 nan 0.000 0.431 123 T N 1.433 115.860 114.554 -0.210 0.000 2.887 123 T HA 0.487 4.837 4.350 -0.000 0.000 0.288 123 T C -0.577 174.055 174.700 -0.113 0.000 1.021 123 T CA -0.779 61.249 62.100 -0.120 0.000 1.000 123 T CB 1.713 70.538 68.868 -0.073 0.000 1.034 123 T HN 0.612 nan 8.240 nan 0.000 0.467 124 N N 3.131 121.792 118.700 -0.065 0.000 2.457 124 N HA 0.478 5.218 4.740 -0.000 0.000 0.250 124 N C -2.035 173.464 175.510 -0.019 0.000 0.982 124 N CA -1.414 51.614 53.050 -0.038 0.000 0.941 124 N CB 0.625 39.099 38.487 -0.023 0.000 1.120 124 N HN 0.510 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 63.100 63.100 0.000 0.000 0.800 125 P CB 0.000 31.707 31.700 0.012 0.000 0.726