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 5ttr_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGEPHGLT 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 0.000 174.942 174.990 -0.080 0.000 1.270 10 C CA 0.000 58.982 59.018 -0.060 0.000 1.963 10 C CB 0.000 27.695 27.740 -0.075 0.000 2.134 11 P HA -0.008 nan 4.420 nan 0.000 0.217 11 P C 0.008 177.138 177.300 -0.282 0.000 1.151 11 P CA 1.019 64.049 63.100 -0.117 0.000 0.828 11 P CB 0.605 32.282 31.700 -0.039 0.000 0.788 12 L N -0.058 120.908 121.223 -0.430 0.000 2.349 12 L HA 0.472 4.812 4.340 0.000 0.000 0.278 12 L C -0.723 176.014 176.870 -0.221 0.000 0.996 12 L CA -0.604 53.986 54.840 -0.416 0.000 0.825 12 L CB 1.440 43.098 42.059 -0.668 0.000 1.243 12 L HN -0.219 nan 8.230 nan 0.000 0.412 13 M N 6.106 125.619 119.600 -0.144 0.000 2.326 13 M HA 0.623 5.103 4.480 0.000 0.000 0.306 13 M C -1.033 175.209 176.300 -0.096 0.000 1.054 13 M CA -0.905 54.330 55.300 -0.108 0.000 0.922 13 M CB 2.271 34.821 32.600 -0.083 0.000 1.632 13 M HN 0.366 nan 8.290 nan 0.000 0.436 14 V N 1.125 120.984 119.914 -0.093 0.000 2.540 14 V HA 0.758 4.878 4.120 0.000 0.000 0.302 14 V C -1.258 174.787 176.094 -0.081 0.000 1.035 14 V CA -0.529 61.720 62.300 -0.086 0.000 0.873 14 V CB 1.873 33.644 31.823 -0.087 0.000 0.992 14 V HN 0.909 nan 8.190 nan 0.000 0.428 15 K N 4.531 124.888 120.400 -0.072 0.000 2.358 15 K HA 0.746 5.066 4.320 0.000 0.000 0.260 15 K C -1.239 175.318 176.600 -0.072 0.000 0.956 15 K CA -0.559 55.688 56.287 -0.067 0.000 0.834 15 K CB 1.923 34.392 32.500 -0.052 0.000 1.102 15 K HN 1.114 nan 8.250 nan 0.000 0.431 16 V N 6.124 125.982 119.914 -0.093 0.000 2.495 16 V HA 0.605 4.725 4.120 0.000 0.000 0.298 16 V C -1.523 174.505 176.094 -0.109 0.000 1.031 16 V CA -0.639 61.593 62.300 -0.113 0.000 0.871 16 V CB 1.070 32.792 31.823 -0.168 0.000 0.988 16 V HN 0.778 nan 8.190 nan 0.000 0.432 17 L N 4.686 125.869 121.223 -0.067 0.000 2.354 17 L HA 0.630 4.970 4.340 0.000 0.000 0.269 17 L C -0.912 175.972 176.870 0.024 0.000 1.005 17 L CA -0.684 54.142 54.840 -0.023 0.000 0.819 17 L CB 2.134 44.198 42.059 0.008 0.000 1.311 17 L HN 0.666 nan 8.230 nan 0.000 0.423 18 D N 1.349 121.793 120.400 0.073 0.000 2.329 18 D HA 0.346 4.986 4.640 0.000 0.000 0.232 18 D C 0.389 176.820 176.300 0.217 0.000 1.088 18 D CA -0.261 53.863 54.000 0.207 0.000 0.835 18 D CB 2.251 43.198 40.800 0.246 0.000 1.078 18 D HN 0.633 nan 8.370 nan 0.000 0.495 19 A N 3.346 126.314 122.820 0.247 0.000 2.169 19 A HA 0.012 4.332 4.320 0.000 0.000 0.212 19 A C 1.931 179.618 177.584 0.172 0.000 1.153 19 A CA 0.936 53.076 52.037 0.173 0.000 0.756 19 A CB -0.173 18.910 19.000 0.139 0.000 0.813 19 A HN 0.517 nan 8.150 nan 0.000 0.471 20 V N -1.206 118.855 119.914 0.245 0.000 2.379 20 V HA -0.056 4.064 4.120 0.000 0.000 0.243 20 V C 2.095 178.290 176.094 0.168 0.000 1.035 20 V CA 1.533 63.951 62.300 0.198 0.000 1.035 20 V CB -0.826 31.170 31.823 0.288 0.000 0.673 20 V HN 0.654 nan 8.190 nan 0.000 0.457 21 R N 1.662 122.279 120.500 0.196 0.000 2.397 21 R HA 0.303 4.643 4.340 0.000 0.000 0.241 21 R C 1.277 177.638 176.300 0.102 0.000 0.914 21 R CA 0.736 56.914 56.100 0.131 0.000 1.071 21 R CB -0.081 30.288 30.300 0.115 0.000 1.116 21 R HN 0.969 nan 8.270 nan 0.000 0.524 22 G N 1.652 110.513 108.800 0.102 0.000 2.256 22 G HA2 -0.289 3.671 3.960 0.000 0.000 0.272 22 G HA3 -0.289 3.671 3.960 0.000 0.000 0.272 22 G C -0.247 174.689 174.900 0.060 0.000 1.076 22 G CA 0.514 45.658 45.100 0.074 0.000 0.882 22 G HN 0.749 nan 8.290 nan 0.000 0.497 23 S N -1.570 114.170 115.700 0.066 0.000 2.656 23 S HA 0.888 5.358 4.470 0.000 0.000 0.273 23 S C -3.121 171.499 174.600 0.033 0.000 1.168 23 S CA -1.258 56.968 58.200 0.043 0.000 0.817 23 S CB 2.923 66.150 63.200 0.045 0.000 1.146 23 S HN 0.250 nan 8.310 nan 0.000 0.475 24 P HA 0.387 nan 4.420 nan 0.000 0.271 24 P C -0.936 176.338 177.300 -0.043 0.000 1.218 24 P CA -0.118 62.968 63.100 -0.024 0.000 0.780 24 P CB 0.307 31.987 31.700 -0.032 0.000 0.901 25 A N 4.515 127.257 122.820 -0.129 0.000 2.279 25 A HA 0.452 4.772 4.320 0.000 0.000 0.306 25 A C 0.679 178.168 177.584 -0.158 0.000 1.300 25 A CA -0.745 51.152 52.037 -0.232 0.000 0.925 25 A CB -0.606 17.930 19.000 -0.772 0.000 1.152 25 A HN 0.426 nan 8.150 nan 0.000 0.544 26 I N 2.405 122.962 120.570 -0.020 0.000 2.581 26 I HA 0.149 4.319 4.170 0.000 0.000 0.288 26 I C 0.544 176.661 176.117 -0.001 0.000 1.047 26 I CA -0.352 60.937 61.300 -0.019 0.000 1.374 26 I CB 0.500 38.499 38.000 -0.002 0.000 1.423 26 I HN 0.962 nan 8.210 nan 0.000 0.549 27 N N 1.938 120.620 118.700 -0.030 0.000 2.740 27 N HA -0.151 4.589 4.740 0.000 0.000 0.248 27 N C -0.939 174.553 175.510 -0.031 0.000 1.062 27 N CA -0.033 53.000 53.050 -0.028 0.000 0.704 27 N CB -1.957 36.525 38.487 -0.008 0.000 0.968 27 N HN 0.398 nan 8.380 nan 0.000 0.547 28 V N 0.013 119.867 119.914 -0.099 0.000 2.509 28 V HA 0.641 4.761 4.120 0.000 0.000 0.284 28 V C 1.117 177.134 176.094 -0.128 0.000 1.047 28 V CA -0.385 61.834 62.300 -0.136 0.000 0.952 28 V CB 1.542 33.212 31.823 -0.255 0.000 0.988 28 V HN 0.505 nan 8.190 nan 0.000 0.469 29 A N 4.641 127.396 122.820 -0.109 0.000 2.328 29 A HA 0.702 5.022 4.320 0.000 0.000 0.284 29 A C -0.222 177.205 177.584 -0.263 0.000 1.160 29 A CA -0.352 51.574 52.037 -0.184 0.000 0.818 29 A CB 1.003 19.942 19.000 -0.102 0.000 1.087 29 A HN 1.473 nan 8.150 nan 0.000 0.504 30 V N 2.682 122.366 119.914 -0.384 0.000 2.540 30 V HA 0.679 4.799 4.120 0.000 0.000 0.302 30 V C -0.917 174.832 176.094 -0.576 0.000 1.035 30 V CA -0.610 61.485 62.300 -0.341 0.000 0.873 30 V CB 1.511 33.209 31.823 -0.209 0.000 0.992 30 V HN 0.877 nan 8.190 nan 0.000 0.428 31 H N 4.095 123.032 119.070 -0.221 0.000 2.529 31 H HA 0.652 5.208 4.556 -0.000 0.000 0.348 31 H C -1.013 174.003 175.328 -0.520 0.000 1.079 31 H CA -0.498 55.323 56.048 -0.378 0.000 1.198 31 H CB 2.224 31.678 29.762 -0.515 0.000 1.521 31 H HN 0.674 nan 8.280 nan 0.000 0.514 32 V N 4.662 124.346 119.914 -0.384 0.000 2.459 32 V HA 0.320 4.440 4.120 0.000 0.000 0.295 32 V C -0.386 175.451 176.094 -0.429 0.000 1.029 32 V CA -0.591 61.537 62.300 -0.286 0.000 0.874 32 V CB 0.718 32.534 31.823 -0.012 0.000 0.985 32 V HN 0.457 nan 8.190 nan 0.000 0.438 33 F N 2.752 122.730 119.950 0.046 0.000 2.594 33 F HA 0.775 5.302 4.527 0.000 0.000 0.335 33 F C 0.266 176.227 175.800 0.268 0.000 1.058 33 F CA -0.972 57.092 58.000 0.108 0.000 0.981 33 F CB 1.701 40.651 39.000 -0.083 0.000 1.289 33 F HN 0.349 nan 8.300 nan 0.000 0.490 34 R N 1.598 122.521 120.500 0.705 0.000 2.514 34 R HA 0.317 4.657 4.340 0.000 0.000 0.296 34 R C -1.170 175.316 176.300 0.309 0.000 1.012 34 R CA -0.828 55.456 56.100 0.306 0.000 0.897 34 R CB 1.434 31.662 30.300 -0.121 0.000 1.184 34 R HN 0.715 nan 8.270 nan 0.000 0.440 35 K N 3.216 123.561 120.400 -0.093 0.000 2.412 35 K HA 0.189 4.509 4.320 0.000 0.000 0.284 35 K C -0.563 175.825 176.600 -0.354 0.000 1.046 35 K CA 0.081 55.919 56.287 -0.748 0.000 0.999 35 K CB 0.766 32.593 32.500 -1.122 0.000 0.941 35 K HN 0.660 nan 8.250 nan 0.000 0.474 36 A N 3.925 126.594 122.820 -0.252 0.000 2.340 36 A HA 0.418 4.738 4.320 0.000 0.000 0.268 36 A C 1.309 178.790 177.584 -0.172 0.000 1.100 36 A CA 0.296 52.250 52.037 -0.137 0.000 0.803 36 A CB 0.678 19.647 19.000 -0.053 0.000 1.043 36 A HN 1.005 nan 8.150 nan 0.000 0.488 37 A N 1.552 124.297 122.820 -0.125 0.000 1.899 37 A HA -0.285 4.035 4.320 0.000 0.000 0.230 37 A C 1.171 178.682 177.584 -0.122 0.000 1.593 37 A CA 2.429 54.400 52.037 -0.111 0.000 0.728 37 A CB -1.127 17.829 19.000 -0.074 0.000 0.848 37 A HN 0.777 nan 8.150 nan 0.000 0.490 38 D N 0.619 120.954 120.400 -0.108 0.000 2.636 38 D HA 0.224 4.864 4.640 0.000 0.000 0.256 38 D C -0.092 176.117 176.300 -0.152 0.000 1.280 38 D CA 0.915 54.850 54.000 -0.108 0.000 0.910 38 D CB -0.622 40.129 40.800 -0.082 0.000 1.045 38 D HN 0.458 nan 8.370 nan 0.000 0.472 39 D N -1.031 119.241 120.400 -0.212 0.000 3.059 39 D HA -0.173 4.467 4.640 0.000 0.000 0.222 39 D C -0.152 175.932 176.300 -0.361 0.000 1.185 39 D CA 1.056 54.879 54.000 -0.294 0.000 0.904 39 D CB -1.720 38.956 40.800 -0.206 0.000 1.122 39 D HN 0.235 nan 8.370 nan 0.000 0.410 40 T N -0.257 114.123 114.554 -0.289 0.000 2.869 40 T HA 0.234 4.584 4.350 0.000 0.000 0.295 40 T C 0.405 174.951 174.700 -0.256 0.000 0.987 40 T CA -0.264 61.711 62.100 -0.209 0.000 1.109 40 T CB 0.659 69.477 68.868 -0.084 0.000 0.932 40 T HN 0.109 nan 8.240 nan 0.000 0.518 41 W N 2.563 123.802 121.300 -0.100 0.000 2.387 41 W HA 0.276 4.936 4.660 -0.000 0.000 0.310 41 W C 0.576 177.098 176.519 0.006 0.000 1.181 41 W CA -0.666 56.616 57.345 -0.105 0.000 1.333 41 W CB 0.432 29.685 29.460 -0.345 0.000 1.286 41 W HN 0.627 nan 8.180 nan 0.000 0.455 42 E N 5.393 125.891 120.200 0.497 0.000 2.197 42 E HA 0.208 4.558 4.350 0.000 0.000 0.281 42 E C -2.130 174.797 176.600 0.544 0.000 0.995 42 E CA -2.063 54.593 56.400 0.427 0.000 0.808 42 E CB 1.010 31.016 29.700 0.510 0.000 1.093 42 E HN -0.019 nan 8.360 nan 0.000 0.394 43 P HA -0.084 nan 4.420 nan 0.000 0.262 43 P C -0.704 176.546 177.300 -0.084 0.000 1.182 43 P CA 0.699 63.924 63.100 0.209 0.000 0.761 43 P CB 0.280 32.008 31.700 0.047 0.000 0.795 44 F N 1.999 121.979 119.950 0.051 0.000 2.876 44 F HA 0.492 5.019 4.527 -0.000 0.000 0.344 44 F C 0.837 176.657 175.800 0.034 0.000 1.029 44 F CA 0.420 58.470 58.000 0.083 0.000 1.154 44 F CB 0.756 39.847 39.000 0.152 0.000 1.040 44 F HN 0.328 nan 8.300 nan 0.000 0.576 45 A N -0.924 121.926 122.820 0.049 0.000 2.566 45 A HA 0.786 5.106 4.320 0.000 0.000 0.290 45 A C -0.912 176.618 177.584 -0.091 0.000 1.071 45 A CA -0.415 51.626 52.037 0.006 0.000 0.658 45 A CB 1.105 20.128 19.000 0.039 0.000 1.285 45 A HN -0.122 nan 8.150 nan 0.000 0.427 46 S N -1.682 113.955 115.700 -0.104 0.000 2.578 46 S HA 0.890 5.360 4.470 0.000 0.000 0.272 46 S C -0.281 174.204 174.600 -0.192 0.000 1.145 46 S CA 0.017 58.099 58.200 -0.196 0.000 0.835 46 S CB 1.942 65.074 63.200 -0.114 0.000 1.104 46 S HN 2.408 nan 8.310 nan 0.000 0.458 47 G N 1.265 109.910 108.800 -0.259 0.000 2.349 47 G HA2 0.543 4.503 3.960 0.000 0.000 0.294 47 G HA3 0.543 4.503 3.960 0.000 0.000 0.294 47 G C -2.555 172.225 174.900 -0.199 0.000 1.380 47 G CA -0.777 44.218 45.100 -0.174 0.000 0.811 47 G HN 0.470 nan 8.290 nan 0.000 0.519 48 K N 0.522 120.838 120.400 -0.141 0.000 2.318 48 K HA 0.612 4.932 4.320 0.000 0.000 0.249 48 K C -0.152 176.383 176.600 -0.109 0.000 0.942 48 K CA -0.652 55.560 56.287 -0.125 0.000 0.808 48 K CB 1.998 34.445 32.500 -0.089 0.000 1.189 48 K HN 0.866 nan 8.250 nan 0.000 0.428 49 T N -1.264 113.222 114.554 -0.113 0.000 2.884 49 T HA 0.196 4.546 4.350 0.000 0.000 0.298 49 T C 0.705 175.358 174.700 -0.077 0.000 0.998 49 T CA -0.513 61.525 62.100 -0.104 0.000 1.124 49 T CB 0.675 69.467 68.868 -0.128 0.000 0.931 49 T HN 0.558 nan 8.240 nan 0.000 0.531 50 S N 2.226 117.886 115.700 -0.066 0.000 2.713 50 S HA 0.254 4.724 4.470 0.000 0.000 0.277 50 S C 1.485 176.059 174.600 -0.042 0.000 1.168 50 S CA -0.572 57.598 58.200 -0.049 0.000 0.994 50 S CB 0.790 63.963 63.200 -0.045 0.000 1.054 50 S HN 0.834 nan 8.310 nan 0.000 0.555 51 E N 0.799 120.980 120.200 -0.031 0.000 2.253 51 E HA -0.238 4.112 4.350 0.000 0.000 0.202 51 E C 1.645 178.229 176.600 -0.026 0.000 1.014 51 E CA 1.815 58.201 56.400 -0.024 0.000 0.823 51 E CB -0.818 28.871 29.700 -0.019 0.000 0.736 51 E HN 0.719 nan 8.360 nan 0.000 0.478 52 S N -0.621 115.059 115.700 -0.032 0.000 2.575 52 S HA 0.340 4.810 4.470 0.000 0.000 0.215 52 S C 1.449 176.023 174.600 -0.043 0.000 0.966 52 S CA 0.430 58.611 58.200 -0.033 0.000 0.911 52 S CB 0.421 63.602 63.200 -0.032 0.000 0.780 52 S HN 0.551 nan 8.310 nan 0.000 0.514 53 G N 1.084 109.851 108.800 -0.056 0.000 2.144 53 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 53 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 53 G C -0.394 174.457 174.900 -0.083 0.000 0.988 53 G CA 0.035 45.090 45.100 -0.075 0.000 0.659 53 G HN 0.824 nan 8.290 nan 0.000 0.522 54 E N -0.184 119.970 120.200 -0.075 0.000 2.340 54 E HA 0.628 4.978 4.350 0.000 0.000 0.273 54 E C -3.248 173.302 176.600 -0.082 0.000 0.891 54 E CA -2.643 53.708 56.400 -0.081 0.000 0.757 54 E CB 3.024 32.682 29.700 -0.070 0.000 1.231 54 E HN 0.121 nan 8.360 nan 0.000 0.439 55 P HA 0.166 nan 4.420 nan 0.000 0.286 55 P C -0.671 176.579 177.300 -0.082 0.000 1.269 55 P CA 0.246 63.289 63.100 -0.096 0.000 0.787 55 P CB 0.323 31.951 31.700 -0.119 0.000 0.920 56 H N 0.263 119.291 119.070 -0.070 0.000 2.472 56 H HA 0.543 5.099 4.556 0.000 0.000 0.335 56 H C 1.540 176.834 175.328 -0.056 0.000 1.136 56 H CA -0.416 55.597 56.048 -0.059 0.000 1.264 56 H CB 0.583 30.317 29.762 -0.048 0.000 1.486 56 H HN 0.784 nan 8.280 nan 0.000 0.517 57 G N 0.287 109.056 108.800 -0.052 0.000 2.187 57 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 57 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 57 G C 1.595 176.466 174.900 -0.048 0.000 1.000 57 G CA 0.702 45.776 45.100 -0.044 0.000 0.718 57 G HN 0.921 nan 8.290 nan 0.000 0.519 58 L N -0.563 120.619 121.223 -0.068 0.000 2.125 58 L HA -0.261 4.079 4.340 0.000 0.000 0.234 58 L C 1.996 178.847 176.870 -0.031 0.000 1.110 58 L CA 2.861 57.660 54.840 -0.068 0.000 0.832 58 L CB -1.014 40.984 42.059 -0.102 0.000 0.922 58 L HN 0.876 nan 8.230 nan 0.000 0.449 59 T N -5.809 108.719 114.554 -0.043 0.000 2.665 59 T HA 0.458 4.808 4.350 0.000 0.000 0.303 59 T C -0.481 174.219 174.700 -0.001 0.000 1.334 59 T CA -0.294 61.814 62.100 0.013 0.000 1.011 59 T CB 1.958 70.885 68.868 0.099 0.000 1.573 59 T HN 0.178 nan 8.240 nan 0.000 0.492 60 T N -2.213 112.372 114.554 0.052 0.000 2.918 60 T HA 0.526 4.876 4.350 0.000 0.000 0.286 60 T C 0.804 175.561 174.700 0.095 0.000 1.026 60 T CA -0.608 61.525 62.100 0.054 0.000 1.031 60 T CB 1.887 70.791 68.868 0.060 0.000 1.046 60 T HN 0.843 nan 8.240 nan 0.000 0.479 61 E N 0.520 120.768 120.200 0.080 0.000 2.396 61 E HA -0.163 4.187 4.350 0.000 0.000 0.200 61 E C 1.676 178.346 176.600 0.116 0.000 1.023 61 E CA 1.354 57.823 56.400 0.116 0.000 0.857 61 E CB 0.138 29.887 29.700 0.083 0.000 0.775 61 E HN 0.791 nan 8.360 nan 0.000 0.525 62 E N -0.571 119.683 120.200 0.090 0.000 2.476 62 E HA -0.036 4.314 4.350 0.000 0.000 0.199 62 E C 1.205 177.851 176.600 0.076 0.000 1.021 62 E CA 0.089 56.532 56.400 0.072 0.000 0.907 62 E CB 0.281 30.012 29.700 0.050 0.000 0.974 62 E HN 0.207 nan 8.360 nan 0.000 0.489 63 E N 0.514 120.778 120.200 0.107 0.000 2.216 63 E HA 0.028 4.378 4.350 0.000 0.000 0.192 63 E C -0.042 176.643 176.600 0.142 0.000 0.973 63 E CA 0.013 56.479 56.400 0.111 0.000 0.851 63 E CB -0.052 29.735 29.700 0.145 0.000 0.804 63 E HN 0.140 nan 8.360 nan 0.000 0.477 64 F N 3.280 123.239 119.950 0.015 0.000 2.685 64 F HA 0.026 4.553 4.527 -0.000 0.000 0.349 64 F C 0.301 176.115 175.800 0.024 0.000 1.294 64 F CA -0.669 57.321 58.000 -0.018 0.000 1.201 64 F CB -0.544 38.402 39.000 -0.089 0.000 1.615 64 F HN -0.342 nan 8.300 nan 0.000 0.674 65 V N 0.917 120.765 119.914 -0.110 0.000 3.503 65 V HA 0.470 4.590 4.120 0.000 0.000 0.294 65 V C 0.247 176.225 176.094 -0.194 0.000 1.102 65 V CA -1.323 60.890 62.300 -0.145 0.000 0.979 65 V CB 0.415 32.190 31.823 -0.081 0.000 1.240 65 V HN 0.296 nan 8.190 nan 0.000 0.444 66 E N 0.603 120.726 120.200 -0.128 0.000 2.437 66 E HA 0.482 4.832 4.350 0.000 0.000 0.263 66 E C 0.315 176.860 176.600 -0.093 0.000 1.030 66 E CA 1.500 57.847 56.400 -0.089 0.000 0.934 66 E CB 0.209 29.873 29.700 -0.060 0.000 0.943 66 E HN 1.269 nan 8.360 nan 0.000 0.444 67 G N 0.886 109.645 108.800 -0.069 0.000 2.352 67 G HA2 0.167 4.127 3.960 0.000 0.000 0.302 67 G HA3 0.167 4.127 3.960 0.000 0.000 0.302 67 G C -1.308 173.431 174.900 -0.268 0.000 1.370 67 G CA -1.151 43.785 45.100 -0.273 0.000 0.918 67 G HN 0.377 nan 8.290 nan 0.000 0.610 68 I N 1.007 121.379 120.570 -0.330 0.000 2.325 68 I HA 0.424 4.594 4.170 0.000 0.000 0.291 68 I C -0.655 175.350 176.117 -0.186 0.000 1.019 68 I CA -0.491 60.714 61.300 -0.158 0.000 1.302 68 I CB 0.739 38.695 38.000 -0.073 0.000 1.401 68 I HN 0.374 nan 8.210 nan 0.000 0.485 69 Y N 5.069 125.190 120.300 -0.297 0.000 2.468 69 Y HA 0.501 5.051 4.550 -0.000 0.000 0.342 69 Y C 0.016 175.766 175.900 -0.250 0.000 1.021 69 Y CA -0.975 56.952 58.100 -0.289 0.000 1.079 69 Y CB 1.755 39.854 38.460 -0.602 0.000 1.226 69 Y HN 0.398 nan 8.280 nan 0.000 0.460 70 K N 1.855 122.220 120.400 -0.059 0.000 2.463 70 K HA 0.708 5.028 4.320 0.000 0.000 0.255 70 K C -2.135 174.468 176.600 0.006 0.000 0.942 70 K CA -0.561 55.643 56.287 -0.138 0.000 0.814 70 K CB 1.201 33.286 32.500 -0.693 0.000 1.122 70 K HN 0.514 nan 8.250 nan 0.000 0.425 71 V N 3.742 123.728 119.914 0.121 0.000 2.370 71 V HA 0.300 4.420 4.120 0.000 0.000 0.279 71 V C -0.455 175.646 176.094 0.012 0.000 1.029 71 V CA -0.611 61.732 62.300 0.071 0.000 0.870 71 V CB 1.115 33.025 31.823 0.145 0.000 0.984 71 V HN 0.884 nan 8.190 nan 0.000 0.451 72 E N 5.025 125.202 120.200 -0.037 0.000 2.165 72 E HA 0.512 4.862 4.350 0.000 0.000 0.266 72 E C -1.340 175.241 176.600 -0.032 0.000 0.889 72 E CA -0.730 55.642 56.400 -0.046 0.000 0.756 72 E CB 1.213 30.892 29.700 -0.035 0.000 1.131 72 E HN 0.484 nan 8.360 nan 0.000 0.411 73 I N 3.849 124.390 120.570 -0.048 0.000 2.336 73 I HA 0.177 4.347 4.170 0.000 0.000 0.292 73 I C -0.139 175.976 176.117 -0.004 0.000 0.991 73 I CA -1.130 60.133 61.300 -0.062 0.000 1.227 73 I CB 1.002 38.933 38.000 -0.116 0.000 1.366 73 I HN 0.594 nan 8.210 nan 0.000 0.466 74 D N 4.482 124.893 120.400 0.018 0.000 2.453 74 D HA 0.157 4.797 4.640 0.000 0.000 0.223 74 D C 1.011 177.345 176.300 0.057 0.000 1.183 74 D CA 0.200 54.244 54.000 0.073 0.000 0.933 74 D CB 0.804 41.662 40.800 0.096 0.000 1.038 74 D HN 0.519 nan 8.370 nan 0.000 0.513 75 T N 2.680 117.291 114.554 0.094 0.000 2.732 75 T HA -0.113 4.237 4.350 0.000 0.000 0.261 75 T C 1.688 176.541 174.700 0.255 0.000 1.040 75 T CA 0.864 63.061 62.100 0.163 0.000 1.145 75 T CB 0.032 68.994 68.868 0.156 0.000 0.866 75 T HN 0.366 nan 8.240 nan 0.000 0.427 76 K N 0.606 121.139 120.400 0.221 0.000 2.074 76 K HA -0.094 4.226 4.320 0.000 0.000 0.209 76 K C 2.493 179.191 176.600 0.163 0.000 1.048 76 K CA 1.492 57.903 56.287 0.207 0.000 0.926 76 K CB -0.155 32.420 32.500 0.126 0.000 0.713 76 K HN 0.144 nan 8.250 nan 0.000 0.444 77 S N -0.354 115.416 115.700 0.117 0.000 2.406 77 S HA -0.130 4.340 4.470 0.000 0.000 0.228 77 S C 1.492 176.120 174.600 0.046 0.000 1.020 77 S CA 0.888 59.132 58.200 0.073 0.000 0.965 77 S CB -0.323 62.914 63.200 0.062 0.000 0.798 77 S HN 0.431 nan 8.310 nan 0.000 0.488 78 Y N 0.665 120.881 120.300 -0.139 0.000 2.200 78 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 78 Y C 1.696 177.336 175.900 -0.434 0.000 1.137 78 Y CA 1.342 59.251 58.100 -0.319 0.000 1.163 78 Y CB -0.395 37.802 38.460 -0.439 0.000 0.988 78 Y HN 0.273 nan 8.280 nan 0.000 0.518 79 W N 0.708 122.015 121.300 0.012 0.000 2.409 79 W HA -0.043 4.618 4.660 0.001 0.000 0.299 79 W C 2.322 178.806 176.519 -0.058 0.000 1.203 79 W CA 1.337 58.652 57.345 -0.050 0.000 1.298 79 W CB -0.245 29.259 29.460 0.073 0.000 1.127 79 W HN -0.135 nan 8.180 nan 0.000 0.528 80 K N 0.403 120.883 120.400 0.134 0.000 2.057 80 K HA -0.097 4.223 4.320 0.000 0.000 0.207 80 K C 2.174 178.776 176.600 0.004 0.000 1.049 80 K CA 1.571 57.906 56.287 0.080 0.000 0.931 80 K CB -0.687 31.852 32.500 0.066 0.000 0.714 80 K HN 0.074 nan 8.250 nan 0.000 0.440 81 A N 0.325 123.108 122.820 -0.061 0.000 2.178 81 A HA -0.091 4.229 4.320 0.000 0.000 0.218 81 A C 1.598 179.117 177.584 -0.107 0.000 1.157 81 A CA 1.106 53.092 52.037 -0.084 0.000 0.689 81 A CB -0.138 18.783 19.000 -0.133 0.000 0.787 81 A HN 0.133 nan 8.150 nan 0.000 0.465 82 L N -2.065 119.083 121.223 -0.125 0.000 2.693 82 L HA 0.341 4.681 4.340 0.000 0.000 0.235 82 L C 1.596 178.471 176.870 0.010 0.000 1.127 82 L CA 1.018 55.800 54.840 -0.097 0.000 0.914 82 L CB -0.012 41.932 42.059 -0.191 0.000 1.193 82 L HN 0.586 nan 8.230 nan 0.000 0.502 83 G N -0.148 108.671 108.800 0.031 0.000 2.175 83 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 83 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 83 G C 0.410 175.366 174.900 0.093 0.000 0.982 83 G CA 0.132 45.264 45.100 0.053 0.000 0.641 83 G HN 0.255 nan 8.290 nan 0.000 0.527 84 I N 1.450 122.112 120.570 0.153 0.000 2.385 84 I HA 0.508 4.678 4.170 0.000 0.000 0.294 84 I C 0.450 176.685 176.117 0.197 0.000 0.988 84 I CA -0.436 60.984 61.300 0.199 0.000 1.265 84 I CB 1.934 40.135 38.000 0.334 0.000 1.388 84 I HN 0.054 nan 8.210 nan 0.000 0.480 85 S N 7.446 123.233 115.700 0.145 0.000 2.474 85 S HA 0.442 4.913 4.470 0.000 0.000 0.320 85 S C -2.104 172.552 174.600 0.094 0.000 1.067 85 S CA -1.348 56.922 58.200 0.116 0.000 1.127 85 S CB 0.398 63.650 63.200 0.087 0.000 0.971 85 S HN 0.388 nan 8.310 nan 0.000 0.472 86 P HA 0.250 nan 4.420 nan 0.000 0.278 86 P C 0.487 177.672 177.300 -0.191 0.000 1.258 86 P CA -0.641 62.423 63.100 -0.059 0.000 0.811 86 P CB 0.689 32.465 31.700 0.127 0.000 1.063 87 F N 0.892 120.461 119.950 -0.635 0.000 2.118 87 F HA 0.001 4.528 4.527 -0.000 0.000 0.293 87 F C 0.923 176.457 175.800 -0.444 0.000 1.102 87 F CA 1.008 58.584 58.000 -0.708 0.000 1.247 87 F CB -0.817 37.458 39.000 -1.208 0.000 1.017 87 F HN 0.307 nan 8.300 nan 0.000 0.475 88 H N 0.406 119.340 119.070 -0.228 0.000 2.525 88 H HA 0.184 4.740 4.556 0.000 0.000 0.339 88 H C 1.183 176.422 175.328 -0.148 0.000 1.109 88 H CA -0.268 55.653 56.048 -0.212 0.000 1.352 88 H CB 0.624 30.411 29.762 0.042 0.000 1.461 88 H HN 0.016 nan 8.280 nan 0.000 0.533 89 E N 1.448 121.578 120.200 -0.117 0.000 2.072 89 E HA -0.069 4.281 4.350 0.000 0.000 0.191 89 E C 0.118 176.735 176.600 0.028 0.000 0.985 89 E CA 1.317 57.662 56.400 -0.092 0.000 0.801 89 E CB -0.043 29.557 29.700 -0.167 0.000 0.750 89 E HN 0.892 nan 8.360 nan 0.000 0.452 90 H N -3.628 115.479 119.070 0.061 0.000 2.849 90 H HA 0.670 5.227 4.556 0.000 0.000 0.271 90 H C -1.502 173.772 175.328 -0.091 0.000 1.461 90 H CA -0.687 55.362 56.048 0.002 0.000 1.146 90 H CB 0.619 30.384 29.762 0.005 0.000 1.834 90 H HN -0.031 nan 8.280 nan 0.000 0.555 91 A N 0.386 123.273 122.820 0.112 0.000 2.343 91 A HA 0.686 5.006 4.320 0.000 0.000 0.316 91 A C -0.945 176.666 177.584 0.044 0.000 1.104 91 A CA -0.344 51.539 52.037 -0.257 0.000 0.768 91 A CB 0.904 19.537 19.000 -0.612 0.000 1.213 91 A HN 0.866 nan 8.150 nan 0.000 0.456 92 E N 0.481 120.765 120.200 0.140 0.000 2.340 92 E HA 0.655 5.005 4.350 0.000 0.000 0.273 92 E C -1.529 175.171 176.600 0.165 0.000 0.891 92 E CA -0.952 55.517 56.400 0.115 0.000 0.757 92 E CB 2.047 31.805 29.700 0.097 0.000 1.231 92 E HN 0.268 nan 8.360 nan 0.000 0.439 93 V N 2.246 122.255 119.914 0.158 0.000 2.378 93 V HA 0.455 4.575 4.120 0.000 0.000 0.288 93 V C -0.543 175.744 176.094 0.323 0.000 1.016 93 V CA -0.930 61.505 62.300 0.225 0.000 0.840 93 V CB 1.232 33.159 31.823 0.172 0.000 0.994 93 V HN 0.649 nan 8.190 nan 0.000 0.431 94 V N 7.006 127.112 119.914 0.319 0.000 2.384 94 V HA 0.886 5.006 4.120 0.000 0.000 0.287 94 V C -0.900 175.450 176.094 0.428 0.000 1.020 94 V CA -0.323 62.173 62.300 0.325 0.000 0.850 94 V CB 1.052 33.030 31.823 0.259 0.000 0.987 94 V HN 0.776 nan 8.190 nan 0.000 0.436 95 F N 2.207 122.272 119.950 0.192 0.000 2.613 95 F HA 0.833 5.360 4.527 -0.000 0.000 0.314 95 F C -0.316 175.599 175.800 0.191 0.000 1.075 95 F CA -0.969 57.134 58.000 0.172 0.000 0.945 95 F CB 1.264 40.352 39.000 0.145 0.000 1.310 95 F HN 0.319 nan 8.300 nan 0.000 0.467 96 T N 2.399 117.083 114.554 0.216 0.000 2.728 96 T HA 0.690 5.040 4.350 0.000 0.000 0.296 96 T C -0.050 174.750 174.700 0.167 0.000 0.940 96 T CA -0.146 62.019 62.100 0.109 0.000 1.013 96 T CB 0.596 69.521 68.868 0.095 0.000 0.912 96 T HN 0.911 nan 8.240 nan 0.000 0.484 97 A N 3.566 126.421 122.820 0.058 0.000 2.320 97 A HA 0.674 4.994 4.320 0.000 0.000 0.334 97 A C 0.892 178.460 177.584 -0.026 0.000 1.147 97 A CA -0.716 51.286 52.037 -0.058 0.000 0.820 97 A CB 0.296 18.976 19.000 -0.535 0.000 1.218 97 A HN 0.783 nan 8.150 nan 0.000 0.482 98 N N 0.147 118.937 118.700 0.149 0.000 2.708 98 N HA -0.201 4.539 4.740 0.000 0.000 0.251 98 N C 0.476 176.036 175.510 0.083 0.000 1.123 98 N CA 1.342 54.469 53.050 0.128 0.000 0.739 98 N CB -0.694 37.757 38.487 -0.060 0.000 1.113 98 N HN 0.829 nan 8.380 nan 0.000 0.561 99 D N 0.169 120.633 120.400 0.106 0.000 2.137 99 D HA -0.128 4.512 4.640 0.000 0.000 0.189 99 D C 1.731 178.066 176.300 0.057 0.000 0.998 99 D CA 2.370 56.412 54.000 0.070 0.000 0.839 99 D CB -0.321 40.541 40.800 0.103 0.000 0.962 99 D HN 0.576 nan 8.370 nan 0.000 0.446 100 S N -1.032 114.713 115.700 0.075 0.000 2.607 100 S HA 0.374 4.844 4.470 0.000 0.000 0.224 100 S C 0.913 175.545 174.600 0.053 0.000 0.969 100 S CA 0.465 58.700 58.200 0.059 0.000 0.927 100 S CB 0.161 63.403 63.200 0.070 0.000 0.772 100 S HN 0.506 nan 8.310 nan 0.000 0.533 101 G N 0.868 109.706 108.800 0.062 0.000 2.357 101 G HA2 0.207 4.167 3.960 0.000 0.000 0.643 101 G HA3 0.207 4.167 3.960 0.000 0.000 0.643 101 G C -3.672 171.281 174.900 0.088 0.000 1.358 101 G CA -1.014 44.120 45.100 0.056 0.000 0.986 101 G HN 0.125 nan 8.290 nan 0.000 0.620 102 P HA 0.441 nan 4.420 nan 0.000 0.276 102 P C -0.132 177.241 177.300 0.122 0.000 1.235 102 P CA 0.076 63.255 63.100 0.131 0.000 0.772 102 P CB 0.685 32.451 31.700 0.110 0.000 0.871 103 R N 2.181 122.800 120.500 0.198 0.000 2.885 103 R HA 0.622 4.962 4.340 0.000 0.000 0.260 103 R C -0.269 176.085 176.300 0.091 0.000 1.107 103 R CA -1.102 55.012 56.100 0.024 0.000 0.978 103 R CB 1.788 31.980 30.300 -0.180 0.000 1.227 103 R HN 0.320 nan 8.270 nan 0.000 0.473 104 R N 1.112 121.556 120.500 -0.093 0.000 2.343 104 R HA 0.357 4.697 4.340 0.000 0.000 0.320 104 R C -1.284 174.914 176.300 -0.170 0.000 0.956 104 R CA -0.550 55.538 56.100 -0.020 0.000 0.836 104 R CB 1.136 31.413 30.300 -0.037 0.000 1.151 104 R HN 0.447 nan 8.270 nan 0.000 0.450 105 Y N 0.491 120.750 120.300 -0.069 0.000 2.360 105 Y HA 0.341 4.891 4.550 -0.000 0.000 0.337 105 Y C 0.521 176.328 175.900 -0.155 0.000 1.039 105 Y CA -0.700 57.334 58.100 -0.110 0.000 1.109 105 Y CB 2.193 40.568 38.460 -0.141 0.000 1.201 105 Y HN 0.343 nan 8.280 nan 0.000 0.458 106 T N 4.997 119.541 114.554 -0.017 0.000 2.809 106 T HA 0.512 4.862 4.350 0.000 0.000 0.284 106 T C -0.654 174.004 174.700 -0.070 0.000 0.992 106 T CA -0.521 61.547 62.100 -0.054 0.000 0.957 106 T CB 0.543 69.377 68.868 -0.057 0.000 0.942 106 T HN 0.244 nan 8.240 nan 0.000 0.439 107 I N 3.076 123.594 120.570 -0.087 0.000 2.354 107 I HA 0.636 4.806 4.170 0.000 0.000 0.292 107 I C 0.365 176.446 176.117 -0.059 0.000 0.989 107 I CA -1.039 60.205 61.300 -0.093 0.000 1.188 107 I CB 0.955 38.886 38.000 -0.115 0.000 1.342 107 I HN 0.683 nan 8.210 nan 0.000 0.457 108 A N 5.403 128.201 122.820 -0.037 0.000 2.337 108 A HA 0.902 5.222 4.320 0.000 0.000 0.329 108 A C -0.388 177.194 177.584 -0.003 0.000 1.146 108 A CA -0.551 51.472 52.037 -0.024 0.000 0.800 108 A CB 1.392 20.383 19.000 -0.016 0.000 1.220 108 A HN 0.806 nan 8.150 nan 0.000 0.472 109 A N 1.543 124.359 122.820 -0.006 0.000 2.343 109 A HA 0.683 5.003 4.320 0.000 0.000 0.316 109 A C -1.159 176.445 177.584 0.034 0.000 1.104 109 A CA -0.407 51.641 52.037 0.019 0.000 0.768 109 A CB 0.927 19.903 19.000 -0.039 0.000 1.213 109 A HN 1.484 nan 8.150 nan 0.000 0.456 110 L N 3.572 124.848 121.223 0.087 0.000 2.342 110 L HA 0.628 4.968 4.340 0.000 0.000 0.276 110 L C -1.248 175.720 176.870 0.164 0.000 0.997 110 L CA -0.156 54.744 54.840 0.100 0.000 0.838 110 L CB 0.973 43.086 42.059 0.089 0.000 1.224 110 L HN 0.644 nan 8.230 nan 0.000 0.416 111 L N 3.983 125.329 121.223 0.206 0.000 2.322 111 L HA 0.728 5.068 4.340 0.000 0.000 0.279 111 L C 0.002 177.112 176.870 0.401 0.000 1.036 111 L CA -0.352 54.699 54.840 0.352 0.000 0.807 111 L CB 1.729 44.093 42.059 0.508 0.000 1.226 111 L HN 0.623 nan 8.230 nan 0.000 0.433 112 S N 1.251 117.094 115.700 0.239 0.000 2.564 112 S HA 0.385 4.855 4.470 0.000 0.000 0.274 112 S C -2.090 172.305 174.600 -0.342 0.000 1.124 112 S CA -0.838 57.324 58.200 -0.063 0.000 0.869 112 S CB 2.340 65.539 63.200 -0.002 0.000 1.105 112 S HN 0.334 nan 8.310 nan 0.000 0.472 113 P HA -0.133 nan 4.420 nan 0.000 0.217 113 P C 0.218 177.412 177.300 -0.176 0.000 1.158 113 P CA 1.646 64.373 63.100 -0.622 0.000 0.887 113 P CB 0.033 31.575 31.700 -0.263 0.000 0.792 114 Y N -1.902 118.344 120.300 -0.090 0.000 2.555 114 Y HA 0.391 4.941 4.550 -0.000 0.000 0.259 114 Y C 0.893 176.879 175.900 0.143 0.000 1.179 114 Y CA -0.107 57.986 58.100 -0.011 0.000 1.230 114 Y CB 0.363 38.722 38.460 -0.167 0.000 1.146 114 Y HN -0.120 nan 8.280 nan 0.000 0.526 115 S N 0.049 115.951 115.700 0.336 0.000 2.547 115 S HA 0.658 5.128 4.470 0.000 0.000 0.270 115 S C -1.729 173.012 174.600 0.234 0.000 1.150 115 S CA -0.534 57.814 58.200 0.248 0.000 0.850 115 S CB 1.106 64.373 63.200 0.112 0.000 1.118 115 S HN 0.188 nan 8.310 nan 0.000 0.461 116 Y N -0.153 120.150 120.300 0.005 0.000 2.581 116 Y HA 0.837 5.387 4.550 0.000 0.000 0.337 116 Y C -1.124 174.774 175.900 -0.005 0.000 1.108 116 Y CA -0.821 57.269 58.100 -0.016 0.000 1.033 116 Y CB 1.085 39.482 38.460 -0.105 0.000 1.318 116 Y HN 0.596 nan 8.280 nan 0.000 0.459 117 S N 1.248 117.057 115.700 0.182 0.000 2.566 117 S HA 0.850 5.320 4.470 0.000 0.000 0.298 117 S C -1.100 173.606 174.600 0.177 0.000 1.083 117 S CA -0.834 57.418 58.200 0.086 0.000 0.978 117 S CB 1.969 65.206 63.200 0.061 0.000 1.073 117 S HN 0.727 nan 8.310 nan 0.000 0.491 118 T N 2.045 116.673 114.554 0.123 0.000 2.893 118 T HA 0.723 5.073 4.350 0.000 0.000 0.293 118 T C -0.941 173.791 174.700 0.052 0.000 1.027 118 T CA -0.675 61.494 62.100 0.114 0.000 0.988 118 T CB 1.779 70.734 68.868 0.144 0.000 1.043 118 T HN 0.572 nan 8.240 nan 0.000 0.461 119 T N 1.485 116.054 114.554 0.024 0.000 2.916 119 T HA 0.760 5.110 4.350 0.000 0.000 0.298 119 T C -0.760 173.928 174.700 -0.019 0.000 1.031 119 T CA -0.787 61.316 62.100 0.005 0.000 0.993 119 T CB 1.767 70.635 68.868 0.000 0.000 1.045 119 T HN 0.813 nan 8.240 nan 0.000 0.454 120 A N 1.955 124.761 122.820 -0.025 0.000 2.330 120 A HA 0.805 5.125 4.320 0.000 0.000 0.327 120 A C -0.692 176.866 177.584 -0.044 0.000 1.155 120 A CA -0.717 51.291 52.037 -0.048 0.000 0.803 120 A CB 1.124 20.091 19.000 -0.054 0.000 1.208 120 A HN 0.693 nan 8.150 nan 0.000 0.477 121 V N 3.815 123.692 119.914 -0.062 0.000 2.349 121 V HA 0.403 4.523 4.120 0.000 0.000 0.284 121 V C -0.215 175.802 176.094 -0.128 0.000 1.014 121 V CA -0.436 61.819 62.300 -0.074 0.000 0.826 121 V CB 1.284 33.071 31.823 -0.061 0.000 1.009 121 V HN 0.866 nan 8.190 nan 0.000 0.431 122 V N 2.255 122.069 119.914 -0.168 0.000 2.472 122 V HA 0.739 4.859 4.120 0.000 0.000 0.290 122 V C 0.099 176.058 176.094 -0.225 0.000 1.037 122 V CA -0.176 61.932 62.300 -0.321 0.000 0.908 122 V CB 1.470 33.062 31.823 -0.385 0.000 0.985 122 V HN 0.662 nan 8.190 nan 0.000 0.454 123 T N 3.531 117.934 114.554 -0.251 0.000 2.856 123 T HA 0.371 4.721 4.350 0.000 0.000 0.283 123 T C 0.056 174.679 174.700 -0.129 0.000 1.008 123 T CA -0.314 61.696 62.100 -0.150 0.000 0.997 123 T CB 1.175 69.972 68.868 -0.117 0.000 0.992 123 T HN 1.027 nan 8.240 nan 0.000 0.454 124 N N 3.573 122.232 118.700 -0.068 0.000 2.151 124 N HA -0.001 4.739 4.740 0.000 0.000 0.265 124 N C -2.196 173.298 175.510 -0.026 0.000 1.254 124 N CA -0.368 52.657 53.050 -0.041 0.000 0.823 124 N CB 0.296 38.767 38.487 -0.027 0.000 1.061 124 N HN 0.263 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 63.108 63.100 0.013 0.000 0.800 125 P CB 0.000 31.713 31.700 0.022 0.000 0.726