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 3dwp_1_C DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGM FSGVVITQFH TGQIDNKPYF CIEGKQSAGS SISACSMKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKKNSLE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.744 176.600 0.240 0.000 1.382 1 E CA 0.000 56.409 56.400 0.015 0.000 0.976 1 E CB 0.000 29.506 29.700 -0.323 0.000 0.812 2 W N 2.109 123.517 121.300 0.179 0.000 3.800 2 W HA 0.443 5.103 4.660 -0.000 0.000 0.299 2 W C 0.478 177.160 176.519 0.271 0.000 1.231 2 W CA 0.194 57.662 57.345 0.206 0.000 1.232 2 W CB 1.044 30.549 29.460 0.075 0.000 1.291 2 W HN 0.558 nan 8.180 nan 0.000 0.514 3 T N 2.931 117.455 114.554 -0.051 0.000 2.668 3 T HA -0.239 4.111 4.350 -0.000 0.000 0.265 3 T C 1.499 175.646 174.700 -0.923 0.000 1.041 3 T CA 2.796 64.555 62.100 -0.569 0.000 1.160 3 T CB -0.632 67.854 68.868 -0.636 0.000 0.857 3 T HN 0.708 nan 8.240 nan 0.000 0.455 4 G N 1.357 108.975 108.800 -1.971 0.000 2.920 4 G HA2 0.042 4.002 3.960 -0.000 0.000 0.208 4 G HA3 0.042 4.002 3.960 -0.000 0.000 0.208 4 G C -0.036 174.369 174.900 -0.826 0.000 1.159 4 G CA -0.236 43.808 45.100 -1.761 0.000 0.784 4 G HN 0.361 nan 8.290 nan 0.000 0.535 5 D N 0.907 121.109 120.400 -0.330 0.000 2.506 5 D HA 0.210 4.850 4.640 -0.000 0.000 0.234 5 D C 0.803 177.077 176.300 -0.044 0.000 1.143 5 D CA 0.344 54.357 54.000 0.022 0.000 0.871 5 D CB 1.128 41.999 40.800 0.117 0.000 1.190 5 D HN 0.140 nan 8.370 nan 0.000 0.459 6 A N 4.419 127.246 122.820 0.012 0.000 2.981 6 A HA 0.193 4.513 4.320 -0.000 0.000 0.280 6 A C 0.472 178.048 177.584 -0.014 0.000 1.797 6 A CA 0.176 52.209 52.037 -0.007 0.000 1.456 6 A CB -0.388 18.624 19.000 0.019 0.000 1.057 6 A HN 0.429 nan 8.150 nan 0.000 0.602 7 R N 0.291 120.764 120.500 -0.045 0.000 2.781 7 R HA 0.326 4.666 4.340 -0.000 0.000 0.269 7 R C -1.510 174.725 176.300 -0.109 0.000 1.025 7 R CA -1.135 54.933 56.100 -0.052 0.000 0.914 7 R CB 1.012 31.293 30.300 -0.032 0.000 1.236 7 R HN 0.393 nan 8.270 nan 0.000 0.465 8 D N 0.312 120.642 120.400 -0.117 0.000 2.425 8 D HA 0.376 5.016 4.640 -0.000 0.000 0.247 8 D C 0.143 176.162 176.300 -0.468 0.000 1.147 8 D CA 0.941 54.815 54.000 -0.210 0.000 0.879 8 D CB 1.515 42.259 40.800 -0.094 0.000 1.179 8 D HN 0.651 nan 8.370 nan 0.000 0.456 9 G N 0.285 108.561 108.800 -0.873 0.000 2.561 9 G HA2 0.626 4.586 3.960 -0.000 0.000 0.310 9 G HA3 0.626 4.586 3.960 -0.000 0.000 0.310 9 G C -1.349 173.262 174.900 -0.482 0.000 1.292 9 G CA -0.740 44.016 45.100 -0.574 0.000 0.811 9 G HN 0.482 nan 8.290 nan 0.000 0.482 10 M N -1.338 118.246 119.600 -0.026 0.000 2.520 10 M HA 0.797 5.277 4.480 -0.000 0.000 0.283 10 M C -2.179 174.301 176.300 0.301 0.000 1.237 10 M CA -0.790 54.550 55.300 0.066 0.000 0.885 10 M CB 2.587 35.005 32.600 -0.303 0.000 1.727 10 M HN 0.361 nan 8.290 nan 0.000 0.468 11 F N 1.057 120.996 119.950 -0.019 0.000 2.477 11 F HA 0.574 5.101 4.527 0.000 0.000 0.335 11 F C -0.207 175.530 175.800 -0.104 0.000 1.130 11 F CA -0.617 57.360 58.000 -0.038 0.000 0.948 11 F CB 2.509 41.493 39.000 -0.027 0.000 1.154 11 F HN 0.699 nan 8.300 nan 0.000 0.439 12 S N 1.368 117.045 115.700 -0.038 0.000 2.617 12 S HA 0.554 5.024 4.470 -0.000 0.000 0.283 12 S C 0.495 175.076 174.600 -0.031 0.000 1.189 12 S CA -0.103 58.060 58.200 -0.063 0.000 1.036 12 S CB 1.522 64.665 63.200 -0.094 0.000 1.014 12 S HN 1.088 nan 8.310 nan 0.000 0.522 13 G N 0.765 109.542 108.800 -0.038 0.000 2.295 13 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.287 13 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.287 13 G C -0.148 174.746 174.900 -0.009 0.000 1.055 13 G CA -0.032 45.049 45.100 -0.031 0.000 0.922 13 G HN 0.630 nan 8.290 nan 0.000 0.503 14 V N 0.101 120.014 119.914 -0.001 0.000 2.465 14 V HA 0.463 4.583 4.120 -0.000 0.000 0.279 14 V C 0.823 176.921 176.094 0.007 0.000 1.045 14 V CA -0.721 61.596 62.300 0.029 0.000 0.938 14 V CB 1.857 33.715 31.823 0.059 0.000 0.986 14 V HN 0.241 nan 8.190 nan 0.000 0.467 15 V N 6.627 126.555 119.914 0.024 0.000 2.383 15 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 15 V C 0.249 176.392 176.094 0.081 0.000 1.036 15 V CA -0.408 61.911 62.300 0.033 0.000 0.889 15 V CB 1.366 33.200 31.823 0.017 0.000 0.985 15 V HN 0.651 nan 8.190 nan 0.000 0.459 16 I N 5.443 126.096 120.570 0.138 0.000 2.494 16 I HA 0.070 4.240 4.170 -0.000 0.000 0.289 16 I C 1.487 177.798 176.117 0.324 0.000 1.106 16 I CA 0.382 61.827 61.300 0.242 0.000 1.369 16 I CB 0.875 39.092 38.000 0.361 0.000 1.410 16 I HN 0.852 nan 8.210 nan 0.000 0.523 17 T N 1.706 116.420 114.554 0.267 0.000 2.990 17 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 17 T C 0.661 175.577 174.700 0.360 0.000 1.039 17 T CA -0.094 62.166 62.100 0.265 0.000 1.036 17 T CB 0.500 69.447 68.868 0.132 0.000 0.994 17 T HN 0.404 nan 8.240 nan 0.000 0.489 18 Q N -0.060 119.897 119.800 0.263 0.000 2.389 18 Q HA 0.633 4.973 4.340 -0.000 0.000 0.277 18 Q C -2.082 173.962 176.000 0.073 0.000 1.082 18 Q CA -0.730 55.169 55.803 0.160 0.000 0.810 18 Q CB 2.815 31.606 28.738 0.088 0.000 1.374 18 Q HN 0.420 nan 8.270 nan 0.000 0.422 19 F N 1.664 121.539 119.950 -0.126 0.000 2.585 19 F HA 0.354 4.881 4.527 0.000 0.000 0.319 19 F C -0.724 175.096 175.800 0.033 0.000 1.165 19 F CA -0.494 57.430 58.000 -0.128 0.000 0.949 19 F CB 1.381 40.097 39.000 -0.474 0.000 1.218 19 F HN 0.531 nan 8.300 nan 0.000 0.453 20 H N 3.274 122.405 119.070 0.102 0.000 2.690 20 H HA 0.504 5.060 4.556 0.000 0.000 0.368 20 H C -1.641 173.786 175.328 0.165 0.000 1.150 20 H CA -0.401 55.719 56.048 0.121 0.000 1.174 20 H CB 2.469 32.255 29.762 0.039 0.000 1.684 20 H HN 0.590 nan 8.280 nan 0.000 0.538 21 T N 2.871 117.051 114.554 -0.624 0.000 2.881 21 T HA 0.573 4.923 4.350 -0.000 0.000 0.290 21 T C -0.439 173.699 174.700 -0.936 0.000 1.000 21 T CA -0.035 61.720 62.100 -0.575 0.000 0.978 21 T CB 1.170 69.987 68.868 -0.086 0.000 0.997 21 T HN 0.882 nan 8.240 nan 0.000 0.443 22 G N 2.035 110.130 108.800 -1.174 0.000 2.911 22 G HA2 0.677 4.637 3.960 -0.000 0.000 0.299 22 G HA3 0.677 4.637 3.960 -0.000 0.000 0.299 22 G C -1.754 172.766 174.900 -0.633 0.000 1.283 22 G CA -0.509 44.115 45.100 -0.793 0.000 0.805 22 G HN 0.717 nan 8.290 nan 0.000 0.548 23 Q N -0.827 118.919 119.800 -0.091 0.000 2.345 23 Q HA 0.697 5.037 4.340 -0.000 0.000 0.275 23 Q C -2.048 174.122 176.000 0.282 0.000 1.063 23 Q CA -0.777 55.088 55.803 0.103 0.000 0.819 23 Q CB 2.705 31.446 28.738 0.004 0.000 1.356 23 Q HN 0.639 nan 8.270 nan 0.000 0.418 24 I N 2.962 123.652 120.570 0.201 0.000 2.607 24 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 24 I C -1.237 174.837 176.117 -0.071 0.000 1.129 24 I CA -0.171 61.151 61.300 0.037 0.000 1.042 24 I CB 1.802 39.757 38.000 -0.075 0.000 1.242 24 I HN 0.944 nan 8.210 nan 0.000 0.421 25 D N 5.310 125.651 120.400 -0.097 0.000 2.686 25 D HA -0.280 4.359 4.640 -0.000 0.000 0.235 25 D C 0.480 176.734 176.300 -0.076 0.000 1.160 25 D CA 1.724 55.661 54.000 -0.105 0.000 0.645 25 D CB -0.745 39.963 40.800 -0.153 0.000 1.039 25 D HN 0.891 nan 8.370 nan 0.000 0.423 26 N N -1.419 117.249 118.700 -0.054 0.000 2.800 26 N HA -0.263 4.477 4.740 -0.000 0.000 0.250 26 N C -1.183 174.287 175.510 -0.068 0.000 1.078 26 N CA 1.699 54.718 53.050 -0.051 0.000 0.804 26 N CB -0.471 37.988 38.487 -0.048 0.000 1.135 26 N HN 0.557 nan 8.380 nan 0.000 0.565 27 K N 0.575 120.931 120.400 -0.073 0.000 2.450 27 K HA 0.436 4.756 4.320 -0.000 0.000 0.257 27 K C -2.523 174.019 176.600 -0.097 0.000 0.953 27 K CA -1.840 54.378 56.287 -0.115 0.000 0.844 27 K CB 1.945 34.369 32.500 -0.126 0.000 1.103 27 K HN 0.025 nan 8.250 nan 0.000 0.429 28 P HA -0.007 nan 4.420 nan 0.000 0.269 28 P C -1.315 175.896 177.300 -0.148 0.000 1.209 28 P CA 0.005 62.996 63.100 -0.182 0.000 0.776 28 P CB 0.325 31.898 31.700 -0.212 0.000 0.876 29 Y N 1.281 121.582 120.300 0.001 0.000 2.615 29 Y HA 0.791 5.341 4.550 0.000 0.000 0.341 29 Y C -1.279 174.813 175.900 0.320 0.000 1.089 29 Y CA -1.777 56.410 58.100 0.146 0.000 1.049 29 Y CB 1.320 39.740 38.460 -0.067 0.000 1.296 29 Y HN 0.420 nan 8.280 nan 0.000 0.470 30 F N -0.004 120.142 119.950 0.327 0.000 2.613 30 F HA 0.820 5.347 4.527 0.000 0.000 0.314 30 F C -1.582 174.314 175.800 0.160 0.000 1.075 30 F CA -1.565 56.498 58.000 0.105 0.000 0.945 30 F CB 1.600 40.711 39.000 0.184 0.000 1.310 30 F HN 0.904 nan 8.300 nan 0.000 0.467 31 C N 4.202 123.495 119.300 -0.012 0.000 2.626 31 C HA 0.874 5.334 4.460 -0.000 0.000 0.310 31 C C -0.449 174.408 174.990 -0.221 0.000 1.191 31 C CA -0.808 58.139 59.018 -0.118 0.000 1.517 31 C CB 0.773 28.564 27.740 0.086 0.000 2.102 31 C HN 0.928 nan 8.230 nan 0.000 0.479 32 I N 1.667 122.104 120.570 -0.221 0.000 2.846 32 I HA 0.710 4.880 4.170 -0.000 0.000 0.307 32 I C -0.682 175.378 176.117 -0.095 0.000 1.053 32 I CA -0.362 60.816 61.300 -0.203 0.000 1.050 32 I CB 1.804 39.724 38.000 -0.133 0.000 1.239 32 I HN 0.626 nan 8.210 nan 0.000 0.439 33 E N 2.334 122.509 120.200 -0.041 0.000 2.248 33 E HA 0.681 5.031 4.350 -0.000 0.000 0.267 33 E C -1.117 175.497 176.600 0.023 0.000 0.877 33 E CA -0.836 55.547 56.400 -0.029 0.000 0.759 33 E CB 2.350 32.038 29.700 -0.019 0.000 1.182 33 E HN 1.005 nan 8.360 nan 0.000 0.418 34 G N 2.749 111.545 108.800 -0.006 0.000 2.533 34 G HA2 0.435 4.395 3.960 -0.000 0.000 0.304 34 G HA3 0.435 4.395 3.960 -0.000 0.000 0.304 34 G C -1.054 173.858 174.900 0.020 0.000 1.263 34 G CA -0.553 44.566 45.100 0.031 0.000 0.964 34 G HN 0.254 nan 8.290 nan 0.000 0.479 35 K N 0.846 121.271 120.400 0.041 0.000 2.182 35 K HA 0.366 4.686 4.320 -0.000 0.000 0.262 35 K C 0.010 176.642 176.600 0.054 0.000 0.957 35 K CA -0.402 55.910 56.287 0.042 0.000 0.842 35 K CB 2.470 34.991 32.500 0.034 0.000 1.099 35 K HN 0.613 nan 8.250 nan 0.000 0.438 36 Q N 0.049 119.893 119.800 0.072 0.000 2.185 36 Q HA 0.206 4.546 4.340 -0.000 0.000 0.225 36 Q C 1.079 177.096 176.000 0.028 0.000 0.983 36 Q CA -0.358 55.481 55.803 0.059 0.000 0.950 36 Q CB 0.956 29.743 28.738 0.082 0.000 1.176 36 Q HN 0.528 nan 8.270 nan 0.000 0.510 37 S N 0.303 116.010 115.700 0.011 0.000 2.402 37 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 37 S C 1.360 175.962 174.600 0.002 0.000 1.030 37 S CA 1.455 59.656 58.200 0.001 0.000 1.003 37 S CB -0.123 63.072 63.200 -0.008 0.000 0.813 37 S HN 0.671 nan 8.310 nan 0.000 0.477 38 A N -0.245 122.578 122.820 0.004 0.000 2.275 38 A HA 0.551 4.871 4.320 -0.000 0.000 0.212 38 A C 1.526 179.116 177.584 0.011 0.000 1.201 38 A CA 0.692 52.731 52.037 0.004 0.000 0.843 38 A CB -0.410 18.589 19.000 -0.002 0.000 0.873 38 A HN 0.813 nan 8.150 nan 0.000 0.492 39 G N -0.405 108.406 108.800 0.018 0.000 2.176 39 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.232 39 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.232 39 G C 0.398 175.314 174.900 0.027 0.000 0.986 39 G CA 0.322 45.434 45.100 0.019 0.000 0.643 39 G HN 1.473 nan 8.290 nan 0.000 0.522 40 S N 0.047 115.772 115.700 0.042 0.000 2.565 40 S HA 0.722 5.192 4.470 -0.000 0.000 0.274 40 S C 0.309 174.948 174.600 0.065 0.000 1.309 40 S CA 0.252 58.488 58.200 0.060 0.000 1.043 40 S CB 2.045 65.300 63.200 0.092 0.000 0.939 40 S HN 0.608 nan 8.310 nan 0.000 0.504 41 S N 1.527 117.241 115.700 0.023 0.000 2.554 41 S HA 0.585 5.055 4.470 -0.000 0.000 0.278 41 S C -0.352 174.167 174.600 -0.135 0.000 1.242 41 S CA -0.628 57.552 58.200 -0.033 0.000 1.051 41 S CB 0.510 63.682 63.200 -0.047 0.000 0.986 41 S HN 0.724 nan 8.310 nan 0.000 0.502 42 I N 2.159 122.586 120.570 -0.238 0.000 2.569 42 I HA 0.583 4.753 4.170 -0.000 0.000 0.296 42 I C -0.688 175.230 176.117 -0.330 0.000 1.028 42 I CA 0.169 61.156 61.300 -0.522 0.000 1.082 42 I CB 1.958 39.443 38.000 -0.859 0.000 1.264 42 I HN 0.534 nan 8.210 nan 0.000 0.429 43 S N 5.106 120.595 115.700 -0.351 0.000 2.548 43 S HA 0.985 5.455 4.470 -0.000 0.000 0.286 43 S C -1.228 173.247 174.600 -0.208 0.000 1.098 43 S CA -0.552 57.518 58.200 -0.217 0.000 0.930 43 S CB 1.818 64.925 63.200 -0.156 0.000 1.070 43 S HN 0.941 nan 8.310 nan 0.000 0.480 44 A N 1.014 123.765 122.820 -0.115 0.000 2.577 44 A HA 0.678 4.998 4.320 -0.000 0.000 0.297 44 A C -1.185 176.386 177.584 -0.023 0.000 1.060 44 A CA -0.594 51.427 52.037 -0.027 0.000 0.697 44 A CB 0.594 19.576 19.000 -0.030 0.000 1.281 44 A HN 0.833 nan 8.150 nan 0.000 0.402 45 C N 0.805 120.188 119.300 0.139 0.000 2.456 45 C HA 0.886 5.346 4.460 -0.000 0.000 0.325 45 C C 0.719 175.774 174.990 0.108 0.000 1.217 45 C CA -0.520 58.506 59.018 0.014 0.000 1.687 45 C CB 1.432 29.174 27.740 0.004 0.000 2.270 45 C HN 0.940 nan 8.230 nan 0.000 0.499 46 S N 2.765 118.328 115.700 -0.228 0.000 2.482 46 S HA 0.767 5.237 4.470 -0.000 0.000 0.303 46 S C -0.888 173.882 174.600 0.282 0.000 1.091 46 S CA -0.439 57.839 58.200 0.130 0.000 1.057 46 S CB 0.740 63.996 63.200 0.093 0.000 1.031 46 S HN 0.795 nan 8.310 nan 0.000 0.485 47 M N 4.882 124.665 119.600 0.305 0.000 2.326 47 M HA 0.441 4.921 4.480 -0.000 0.000 0.306 47 M C -0.648 175.644 176.300 -0.014 0.000 1.054 47 M CA -0.657 54.677 55.300 0.057 0.000 0.922 47 M CB 1.434 33.853 32.600 -0.302 0.000 1.632 47 M HN 0.678 nan 8.290 nan 0.000 0.436 48 K N 3.678 123.732 120.400 -0.576 0.000 2.448 48 K HA 0.035 4.355 4.320 -0.000 0.000 0.278 48 K C -0.072 176.426 176.600 -0.170 0.000 1.009 48 K CA 0.831 56.791 56.287 -0.546 0.000 0.995 48 K CB 0.079 32.000 32.500 -0.965 0.000 0.917 48 K HN 0.952 nan 8.250 nan 0.000 0.481 49 N N 0.963 119.646 118.700 -0.029 0.000 2.681 49 N HA -0.290 4.450 4.740 -0.000 0.000 0.250 49 N C -0.169 175.360 175.510 0.031 0.000 1.133 49 N CA 0.817 53.871 53.050 0.006 0.000 0.732 49 N CB -1.043 37.428 38.487 -0.027 0.000 1.107 49 N HN 0.733 nan 8.380 nan 0.000 0.559 50 S N -1.178 114.578 115.700 0.093 0.000 2.587 50 S HA 0.359 4.829 4.470 -0.000 0.000 0.252 50 S C 1.393 176.060 174.600 0.111 0.000 1.282 50 S CA -0.070 58.226 58.200 0.160 0.000 0.977 50 S CB 0.376 63.819 63.200 0.404 0.000 1.015 50 S HN 0.207 nan 8.310 nan 0.000 0.557 51 S N -0.085 115.681 115.700 0.110 0.000 2.962 51 S HA -0.090 4.380 4.470 -0.000 0.000 0.273 51 S C 1.601 176.174 174.600 -0.046 0.000 1.526 51 S CA 0.410 58.615 58.200 0.009 0.000 1.825 51 S CB -0.864 62.317 63.200 -0.032 0.000 0.517 51 S HN 0.661 nan 8.310 nan 0.000 0.345 52 V N -0.322 119.485 119.914 -0.180 0.000 2.809 52 V HA -0.028 4.092 4.120 -0.000 0.000 0.256 52 V C 0.938 176.756 176.094 -0.459 0.000 1.080 52 V CA 1.225 63.287 62.300 -0.397 0.000 1.102 52 V CB -0.527 30.932 31.823 -0.606 0.000 0.705 52 V HN 0.694 nan 8.190 nan 0.000 0.475 53 W N -0.723 120.606 121.300 0.049 0.000 3.220 53 W HA 0.368 5.027 4.660 -0.000 0.000 0.328 53 W C 2.118 178.744 176.519 0.178 0.000 1.205 53 W CA 0.248 57.654 57.345 0.103 0.000 1.773 53 W CB -0.452 29.062 29.460 0.090 0.000 1.086 53 W HN 0.190 nan 8.180 nan 0.000 0.622 54 G N 1.077 110.060 108.800 0.304 0.000 2.450 54 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 54 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 54 G C 1.700 176.760 174.900 0.267 0.000 1.130 54 G CA 1.150 46.418 45.100 0.280 0.000 0.760 54 G HN 0.278 nan 8.290 nan 0.000 0.557 55 A N 0.238 123.183 122.820 0.209 0.000 2.178 55 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 55 A C 2.333 180.059 177.584 0.237 0.000 1.157 55 A CA 1.817 53.965 52.037 0.184 0.000 0.689 55 A CB -0.111 18.959 19.000 0.117 0.000 0.787 55 A HN 0.270 nan 8.150 nan 0.000 0.465 56 S N -1.707 114.179 115.700 0.310 0.000 2.539 56 S HA 0.144 4.614 4.470 -0.000 0.000 0.221 56 S C 1.087 175.905 174.600 0.363 0.000 0.987 56 S CA -0.199 58.188 58.200 0.310 0.000 0.929 56 S CB -0.402 62.995 63.200 0.327 0.000 0.832 56 S HN 0.623 nan 8.310 nan 0.000 0.492 57 F N 2.964 123.080 119.950 0.277 0.000 2.063 57 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 57 F C 2.343 178.350 175.800 0.345 0.000 1.109 57 F CA 1.800 60.002 58.000 0.336 0.000 1.212 57 F CB -0.611 38.546 39.000 0.262 0.000 0.973 57 F HN 0.154 nan 8.300 nan 0.000 0.480 58 S N -0.598 115.217 115.700 0.191 0.000 2.355 58 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 58 S C 1.938 176.565 174.600 0.045 0.000 1.031 58 S CA 1.734 59.962 58.200 0.047 0.000 0.993 58 S CB -0.567 62.728 63.200 0.159 0.000 0.859 58 S HN 0.559 nan 8.310 nan 0.000 0.453 59 T N 2.893 117.503 114.554 0.095 0.000 2.684 59 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 59 T C 1.774 176.515 174.700 0.068 0.000 1.036 59 T CA 1.159 63.303 62.100 0.072 0.000 1.148 59 T CB -0.480 68.449 68.868 0.101 0.000 0.863 59 T HN 0.246 nan 8.240 nan 0.000 0.436 60 L N -0.439 120.877 121.223 0.154 0.000 2.046 60 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 60 L C 2.426 179.389 176.870 0.154 0.000 1.077 60 L CA 1.481 56.471 54.840 0.251 0.000 0.747 60 L CB -0.592 41.713 42.059 0.409 0.000 0.896 60 L HN 0.267 nan 8.230 nan 0.000 0.432 61 Y N 1.342 121.505 120.300 -0.227 0.000 2.097 61 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 61 Y C 2.350 177.993 175.900 -0.429 0.000 1.152 61 Y CA 2.073 59.673 58.100 -0.833 0.000 1.136 61 Y CB -0.350 37.551 38.460 -0.932 0.000 0.975 61 Y HN 0.176 nan 8.280 nan 0.000 0.498 62 N N -0.130 118.362 118.700 -0.346 0.000 2.084 62 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 62 N C 1.849 177.195 175.510 -0.273 0.000 1.030 62 N CA 1.526 54.380 53.050 -0.327 0.000 0.849 62 N CB -0.426 37.981 38.487 -0.132 0.000 1.012 62 N HN 0.378 nan 8.380 nan 0.000 0.423 63 Q N 0.212 119.894 119.800 -0.197 0.000 2.079 63 Q HA 0.137 4.477 4.340 -0.000 0.000 0.200 63 Q C 1.816 177.732 176.000 -0.140 0.000 0.974 63 Q CA 1.560 57.217 55.803 -0.244 0.000 0.840 63 Q CB -0.397 28.252 28.738 -0.149 0.000 0.898 63 Q HN 0.389 nan 8.270 nan 0.000 0.430 64 A N -0.102 122.741 122.820 0.039 0.000 1.898 64 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 64 A C 1.960 179.726 177.584 0.304 0.000 1.181 64 A CA 1.355 53.557 52.037 0.275 0.000 0.620 64 A CB -0.807 18.412 19.000 0.364 0.000 0.819 64 A HN 0.445 nan 8.150 nan 0.000 0.442 65 L N -1.491 119.709 121.223 -0.038 0.000 2.046 65 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 65 L C 2.270 179.099 176.870 -0.069 0.000 1.077 65 L CA 2.303 56.973 54.840 -0.284 0.000 0.747 65 L CB -0.977 40.588 42.059 -0.823 0.000 0.896 65 L HN 0.541 nan 8.230 nan 0.000 0.432 66 Y N -0.837 119.336 120.300 -0.211 0.000 2.081 66 Y HA -0.337 4.213 4.550 -0.000 0.000 0.280 66 Y C 2.189 178.078 175.900 -0.018 0.000 1.163 66 Y CA 2.173 60.161 58.100 -0.187 0.000 1.135 66 Y CB -0.425 37.826 38.460 -0.348 0.000 0.970 66 Y HN 0.200 nan 8.280 nan 0.000 0.498 67 F N -1.183 118.891 119.950 0.206 0.000 2.234 67 F HA -0.161 4.366 4.527 0.000 0.000 0.299 67 F C 2.268 178.116 175.800 0.081 0.000 1.087 67 F CA 0.973 59.052 58.000 0.132 0.000 1.340 67 F CB -1.576 37.556 39.000 0.220 0.000 1.031 67 F HN 0.220 nan 8.300 nan 0.000 0.500 68 Y N 1.110 121.542 120.300 0.220 0.000 2.165 68 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 68 Y C 2.421 178.328 175.900 0.012 0.000 1.155 68 Y CA 2.312 60.495 58.100 0.137 0.000 1.164 68 Y CB -0.879 37.687 38.460 0.177 0.000 0.978 68 Y HN -0.014 nan 8.280 nan 0.000 0.513 69 T N -0.847 113.636 114.554 -0.118 0.000 2.777 69 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 69 T C 1.874 176.415 174.700 -0.265 0.000 1.040 69 T CA 2.246 64.195 62.100 -0.251 0.000 1.141 69 T CB -0.768 67.965 68.868 -0.225 0.000 0.868 69 T HN 0.655 nan 8.240 nan 0.000 0.444 70 T N -0.744 113.661 114.554 -0.249 0.000 2.985 70 T HA 0.240 4.590 4.350 -0.000 0.000 0.266 70 T C 1.999 176.633 174.700 -0.109 0.000 1.076 70 T CA 1.094 63.083 62.100 -0.185 0.000 1.135 70 T CB -0.656 68.117 68.868 -0.159 0.000 0.890 70 T HN 0.563 nan 8.240 nan 0.000 0.480 71 G N 1.159 109.905 108.800 -0.090 0.000 2.155 71 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 71 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 71 G C -0.079 174.800 174.900 -0.034 0.000 0.983 71 G CA 0.322 45.379 45.100 -0.071 0.000 0.676 71 G HN 0.752 nan 8.290 nan 0.000 0.528 72 Q N 0.836 120.628 119.800 -0.012 0.000 2.333 72 Q HA 0.246 4.586 4.340 -0.000 0.000 0.299 72 Q C -1.815 174.131 176.000 -0.089 0.000 1.067 72 Q CA -0.426 55.355 55.803 -0.035 0.000 0.943 72 Q CB 0.674 29.398 28.738 -0.023 0.000 1.233 72 Q HN 0.341 nan 8.270 nan 0.000 0.401 73 P HA 0.095 nan 4.420 nan 0.000 0.286 73 P C -1.100 176.099 177.300 -0.169 0.000 1.269 73 P CA -0.104 62.940 63.100 -0.094 0.000 0.787 73 P CB 0.918 32.586 31.700 -0.054 0.000 0.920 74 V N 1.059 120.859 119.914 -0.189 0.000 3.130 74 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 74 V C -0.358 175.663 176.094 -0.121 0.000 1.158 74 V CA -1.513 60.626 62.300 -0.269 0.000 1.029 74 V CB 2.284 33.739 31.823 -0.614 0.000 1.057 74 V HN 0.449 nan 8.190 nan 0.000 0.436 75 R N 1.302 121.748 120.500 -0.091 0.000 2.265 75 R HA 0.658 4.998 4.340 -0.000 0.000 0.319 75 R C -1.411 174.857 176.300 -0.054 0.000 1.006 75 R CA -0.639 55.393 56.100 -0.114 0.000 0.880 75 R CB 1.086 31.243 30.300 -0.238 0.000 1.077 75 R HN 0.738 nan 8.270 nan 0.000 0.454 76 I N 5.452 126.008 120.570 -0.024 0.000 2.315 76 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 76 I C -0.807 175.334 176.117 0.041 0.000 1.006 76 I CA -0.233 61.114 61.300 0.078 0.000 1.265 76 I CB 0.878 38.925 38.000 0.079 0.000 1.387 76 I HN 0.505 nan 8.210 nan 0.000 0.475 77 Y N 7.297 127.641 120.300 0.072 0.000 2.330 77 Y HA 0.546 5.096 4.550 -0.000 0.000 0.336 77 Y C -0.243 175.627 175.900 -0.049 0.000 1.036 77 Y CA -0.585 57.496 58.100 -0.032 0.000 1.125 77 Y CB 0.979 39.342 38.460 -0.161 0.000 1.194 77 Y HN 0.544 nan 8.280 nan 0.000 0.469 78 Y N -0.702 119.568 120.300 -0.051 0.000 2.588 78 Y HA 0.682 5.232 4.550 -0.000 0.000 0.343 78 Y C -1.418 174.360 175.900 -0.202 0.000 1.065 78 Y CA -1.700 56.305 58.100 -0.158 0.000 1.038 78 Y CB 1.715 40.106 38.460 -0.116 0.000 1.297 78 Y HN 0.553 nan 8.280 nan 0.000 0.467 79 E N 4.309 124.385 120.200 -0.207 0.000 2.185 79 E HA 0.465 4.815 4.350 -0.000 0.000 0.261 79 E C -2.863 173.745 176.600 0.014 0.000 0.879 79 E CA -2.813 53.479 56.400 -0.181 0.000 0.756 79 E CB 1.862 31.461 29.700 -0.168 0.000 1.152 79 E HN 0.471 nan 8.360 nan 0.000 0.416 80 P HA 0.122 nan 4.420 nan 0.000 0.272 80 P C 0.540 177.845 177.300 0.009 0.000 1.223 80 P CA 0.693 63.867 63.100 0.123 0.000 0.784 80 P CB 0.882 32.684 31.700 0.171 0.000 0.923 81 G N 0.667 109.463 108.800 -0.007 0.000 2.153 81 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 81 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 81 G C 0.729 175.561 174.900 -0.113 0.000 0.994 81 G CA 0.216 45.298 45.100 -0.029 0.000 0.698 81 G HN 0.377 nan 8.290 nan 0.000 0.521 82 V N -1.136 118.605 119.914 -0.289 0.000 2.346 82 V HA 0.105 4.225 4.120 -0.000 0.000 0.244 82 V C 1.581 177.373 176.094 -0.502 0.000 1.037 82 V CA 1.667 63.652 62.300 -0.525 0.000 1.029 82 V CB -0.381 30.922 31.823 -0.867 0.000 0.663 82 V HN 0.474 nan 8.190 nan 0.000 0.454 83 W N 0.675 121.990 121.300 0.024 0.000 2.287 83 W HA 0.423 5.083 4.660 0.000 0.000 0.313 83 W C 1.179 177.708 176.519 0.016 0.000 1.267 83 W CA 0.083 57.400 57.345 -0.046 0.000 1.201 83 W CB 0.305 29.717 29.460 -0.079 0.000 1.196 83 W HN 0.073 nan 8.180 nan 0.000 0.536 84 T N -1.760 112.925 114.554 0.219 0.000 2.959 84 T HA 0.015 4.365 4.350 -0.000 0.000 0.254 84 T C -0.050 174.757 174.700 0.178 0.000 1.003 84 T CA -0.172 62.018 62.100 0.151 0.000 0.950 84 T CB -0.452 68.475 68.868 0.097 0.000 1.090 84 T HN 0.238 nan 8.240 nan 0.000 0.503 85 Y N 4.524 124.862 120.300 0.064 0.000 2.587 85 Y HA 0.309 4.859 4.550 0.000 0.000 0.344 85 Y C -1.839 174.133 175.900 0.119 0.000 1.061 85 Y CA -2.771 55.364 58.100 0.058 0.000 1.370 85 Y CB 0.932 39.392 38.460 -0.000 0.000 1.163 85 Y HN -0.009 nan 8.280 nan 0.000 0.527 86 P HA -0.151 nan 4.420 nan 0.000 0.215 86 P C -1.354 175.824 177.300 -0.204 0.000 1.157 86 P CA 1.885 64.874 63.100 -0.186 0.000 0.874 86 P CB -0.572 31.015 31.700 -0.188 0.000 0.790 87 P HA -0.177 nan 4.420 nan 0.000 0.216 87 P C 1.528 178.816 177.300 -0.020 0.000 1.150 87 P CA 1.101 64.079 63.100 -0.203 0.000 0.837 87 P CB -0.499 31.055 31.700 -0.245 0.000 0.786 88 F N 0.108 120.025 119.950 -0.055 0.000 2.075 88 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 88 F C 2.064 177.854 175.800 -0.016 0.000 1.113 88 F CA 1.367 59.379 58.000 0.020 0.000 1.218 88 F CB -0.722 38.342 39.000 0.107 0.000 0.984 88 F HN -0.326 nan 8.300 nan 0.000 0.472 89 V N 0.680 120.770 119.914 0.293 0.000 2.392 89 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 89 V C 2.469 178.579 176.094 0.027 0.000 1.059 89 V CA 2.154 64.570 62.300 0.193 0.000 1.051 89 V CB -0.743 31.185 31.823 0.174 0.000 0.658 89 V HN 0.294 nan 8.190 nan 0.000 0.455 90 K N -0.047 120.344 120.400 -0.015 0.000 2.002 90 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 90 K C 2.253 178.802 176.600 -0.084 0.000 1.048 90 K CA 1.609 57.867 56.287 -0.049 0.000 0.930 90 K CB -0.320 32.146 32.500 -0.056 0.000 0.714 90 K HN 0.451 nan 8.250 nan 0.000 0.438 91 A N 0.556 123.301 122.820 -0.125 0.000 1.969 91 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 91 A C 1.657 179.109 177.584 -0.220 0.000 1.169 91 A CA 1.127 53.062 52.037 -0.170 0.000 0.635 91 A CB -0.041 18.842 19.000 -0.195 0.000 0.810 91 A HN 0.207 nan 8.150 nan 0.000 0.445 92 L N -3.745 117.315 121.223 -0.273 0.000 3.192 92 L HA 0.442 4.782 4.340 -0.000 0.000 0.200 92 L C 0.637 177.420 176.870 -0.144 0.000 1.356 92 L CA 0.389 55.053 54.840 -0.293 0.000 2.253 92 L CB 0.401 42.094 42.059 -0.609 0.000 2.210 92 L HN 0.204 nan 8.230 nan 0.000 0.943 93 T N -2.021 112.499 114.554 -0.056 0.000 2.749 93 T HA 0.190 4.540 4.350 -0.000 0.000 0.310 93 T C -0.092 174.794 174.700 0.310 0.000 1.496 93 T CA 0.134 62.279 62.100 0.075 0.000 1.006 93 T CB 1.363 70.243 68.868 0.020 0.000 1.457 93 T HN 0.384 nan 8.240 nan 0.000 0.497 94 S N 1.449 117.298 115.700 0.248 0.000 2.556 94 S HA 0.225 4.695 4.470 -0.000 0.000 0.216 94 S C 0.408 175.100 174.600 0.153 0.000 0.970 94 S CA -0.304 58.066 58.200 0.284 0.000 0.912 94 S CB -0.331 62.948 63.200 0.132 0.000 0.790 94 S HN 0.606 nan 8.310 nan 0.000 0.504 95 N N 3.071 121.879 118.700 0.181 0.000 2.497 95 N HA 0.483 5.223 4.740 -0.000 0.000 0.271 95 N C -0.414 175.214 175.510 0.197 0.000 1.142 95 N CA 0.248 53.361 53.050 0.105 0.000 0.965 95 N CB 1.246 39.738 38.487 0.009 0.000 1.077 95 N HN 0.481 nan 8.380 nan 0.000 0.462 96 A N 2.042 124.843 122.820 -0.032 0.000 2.309 96 A HA 0.369 4.689 4.320 -0.000 0.000 0.298 96 A C -0.044 177.547 177.584 0.012 0.000 1.165 96 A CA -0.636 51.439 52.037 0.063 0.000 0.821 96 A CB 0.333 19.194 19.000 -0.231 0.000 1.102 96 A HN 0.626 nan 8.150 nan 0.000 0.500 97 L N 3.840 125.115 121.223 0.087 0.000 2.361 97 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 97 L C 0.852 177.672 176.870 -0.083 0.000 1.113 97 L CA 0.667 55.520 54.840 0.022 0.000 0.849 97 L CB 1.305 43.388 42.059 0.040 0.000 1.155 97 L HN 0.778 nan 8.230 nan 0.000 0.452 98 V N 2.202 121.978 119.914 -0.230 0.000 3.432 98 V HA 0.826 4.946 4.120 -0.000 0.000 0.298 98 V C 0.395 176.352 176.094 -0.229 0.000 1.464 98 V CA 0.534 62.536 62.300 -0.496 0.000 1.046 98 V CB -0.134 30.801 31.823 -1.480 0.000 0.887 98 V HN 0.959 nan 8.190 nan 0.000 0.441 99 G N 0.057 108.848 108.800 -0.014 0.000 2.355 99 G HA2 0.554 4.514 3.960 -0.000 0.000 0.296 99 G HA3 0.554 4.514 3.960 -0.000 0.000 0.296 99 G C -2.069 173.043 174.900 0.354 0.000 1.507 99 G CA -0.657 44.458 45.100 0.025 0.000 0.823 99 G HN 0.341 nan 8.290 nan 0.000 0.569 100 L N 0.182 121.623 121.223 0.364 0.000 2.472 100 L HA 0.748 5.088 4.340 -0.000 0.000 0.260 100 L C -0.269 176.890 176.870 0.482 0.000 0.963 100 L CA -0.770 54.354 54.840 0.473 0.000 0.829 100 L CB 2.617 44.986 42.059 0.516 0.000 1.348 100 L HN 0.617 nan 8.230 nan 0.000 0.408 101 S N -0.442 115.510 115.700 0.420 0.000 2.569 101 S HA 0.615 5.085 4.470 -0.000 0.000 0.280 101 S C -0.373 174.319 174.600 0.153 0.000 1.111 101 S CA -0.760 57.658 58.200 0.364 0.000 0.887 101 S CB 2.184 65.602 63.200 0.364 0.000 1.095 101 S HN 0.716 nan 8.310 nan 0.000 0.476 102 T N -0.890 113.791 114.554 0.211 0.000 2.802 102 T HA 0.488 4.838 4.350 -0.000 0.000 0.305 102 T C 0.007 174.742 174.700 0.059 0.000 1.053 102 T CA -0.365 61.758 62.100 0.038 0.000 1.058 102 T CB -0.134 68.817 68.868 0.139 0.000 0.988 102 T HN 0.601 nan 8.240 nan 0.000 0.539 103 c N 1.899 120.495 118.600 -0.007 0.000 2.634 103 c HA 0.620 5.190 4.570 -0.000 0.000 0.313 103 c C 2.003 176.102 174.090 0.014 0.000 1.198 103 c CA -0.195 56.142 56.329 0.013 0.000 1.605 103 c CB 1.574 44.068 42.510 -0.025 0.000 2.196 103 c HN 1.128 nan 8.230 nan 0.000 0.486 104 T N -1.677 112.893 114.554 0.028 0.000 3.031 104 T HA 0.126 4.476 4.350 -0.000 0.000 0.254 104 T C 0.724 175.428 174.700 0.006 0.000 1.060 104 T CA 1.153 63.263 62.100 0.018 0.000 1.135 104 T CB -0.159 68.726 68.868 0.029 0.000 0.896 104 T HN 0.851 nan 8.240 nan 0.000 0.472 105 T N -0.678 113.878 114.554 0.003 0.000 2.693 105 T HA 0.493 4.843 4.350 -0.000 0.000 0.278 105 T C 1.245 175.935 174.700 -0.016 0.000 0.994 105 T CA -0.000 62.096 62.100 -0.007 0.000 1.033 105 T CB 1.359 70.223 68.868 -0.005 0.000 1.342 105 T HN 0.065 nan 8.240 nan 0.000 0.538 106 S N -1.170 114.518 115.700 -0.020 0.000 2.555 106 S HA 0.050 4.520 4.470 -0.000 0.000 0.230 106 S C 1.411 175.990 174.600 -0.035 0.000 0.978 106 S CA 1.194 59.378 58.200 -0.026 0.000 0.934 106 S CB -0.669 62.516 63.200 -0.024 0.000 0.766 106 S HN 0.792 nan 8.310 nan 0.000 0.533 107 T N 0.326 114.861 114.554 -0.032 0.000 3.048 107 T HA 0.203 4.553 4.350 -0.000 0.000 0.254 107 T C -0.442 174.239 174.700 -0.032 0.000 0.942 107 T CA -0.116 61.960 62.100 -0.041 0.000 0.931 107 T CB 0.237 69.081 68.868 -0.040 0.000 1.220 107 T HN 0.212 nan 8.240 nan 0.000 0.503 108 E N 1.489 121.682 120.200 -0.012 0.000 2.115 108 E HA 0.458 4.808 4.350 -0.000 0.000 0.282 108 E C -0.894 175.722 176.600 0.027 0.000 0.987 108 E CA -0.143 56.262 56.400 0.008 0.000 0.797 108 E CB 1.002 30.713 29.700 0.019 0.000 1.086 108 E HN 0.342 nan 8.360 nan 0.000 0.397 109 c N 2.555 121.181 118.600 0.043 0.000 2.889 109 c HA 0.426 4.996 4.570 -0.000 0.000 0.307 109 c C -0.027 174.169 174.090 0.176 0.000 1.251 109 c CA -1.057 55.325 56.329 0.088 0.000 1.593 109 c CB 0.889 43.418 42.510 0.032 0.000 2.104 109 c HN 0.742 nan 8.230 nan 0.000 0.476 110 F N 2.249 122.237 119.950 0.063 0.000 2.518 110 F HA 0.534 5.061 4.527 -0.000 0.000 0.359 110 F C 0.852 176.735 175.800 0.138 0.000 1.118 110 F CA 2.005 60.061 58.000 0.093 0.000 1.287 110 F CB -0.054 39.005 39.000 0.098 0.000 1.132 110 F HN 1.168 nan 8.300 nan 0.000 0.587 111 G N 5.194 113.663 108.800 -0.552 0.000 2.610 111 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.304 111 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.304 111 G C -2.940 171.899 174.900 -0.102 0.000 1.309 111 G CA -0.716 44.131 45.100 -0.422 0.000 0.906 111 G HN 0.713 nan 8.290 nan 0.000 0.521 112 P HA 0.399 nan 4.420 nan 0.000 0.274 112 P C -0.823 176.512 177.300 0.057 0.000 1.237 112 P CA -0.310 62.769 63.100 -0.035 0.000 0.793 112 P CB 0.600 32.144 31.700 -0.261 0.000 0.977 113 D N 1.014 121.413 120.400 -0.001 0.000 2.341 113 D HA 0.157 4.797 4.640 -0.000 0.000 0.245 113 D C 0.368 176.653 176.300 -0.025 0.000 1.106 113 D CA 0.229 54.224 54.000 -0.010 0.000 0.905 113 D CB 0.892 41.672 40.800 -0.033 0.000 1.202 113 D HN 0.303 nan 8.370 nan 0.000 0.426 114 R N 1.819 122.312 120.500 -0.012 0.000 2.312 114 R HA 0.301 4.641 4.340 -0.000 0.000 0.310 114 R C -0.854 175.386 176.300 -0.101 0.000 1.064 114 R CA -0.549 55.513 56.100 -0.062 0.000 0.983 114 R CB 0.344 30.662 30.300 0.031 0.000 1.139 114 R HN 0.302 nan 8.270 nan 0.000 0.536 115 K N 3.375 123.724 120.400 -0.084 0.000 2.565 115 K HA 0.199 4.519 4.320 -0.000 0.000 0.251 115 K C -1.041 175.531 176.600 -0.048 0.000 0.956 115 K CA -0.759 55.487 56.287 -0.069 0.000 0.809 115 K CB 1.613 34.077 32.500 -0.059 0.000 1.267 115 K HN 0.328 nan 8.250 nan 0.000 0.438 116 K N 2.551 122.926 120.400 -0.041 0.000 2.511 116 K HA -0.031 4.289 4.320 -0.000 0.000 0.280 116 K C -0.151 176.440 176.600 -0.016 0.000 1.008 116 K CA 0.564 56.837 56.287 -0.023 0.000 1.050 116 K CB 0.144 32.634 32.500 -0.017 0.000 0.889 116 K HN 0.554 nan 8.250 nan 0.000 0.484 117 N N 0.433 119.129 118.700 -0.006 0.000 2.381 117 N HA -0.048 4.692 4.740 -0.000 0.000 0.241 117 N C -0.145 175.363 175.510 -0.004 0.000 1.279 117 N CA -0.000 53.048 53.050 -0.002 0.000 0.896 117 N CB 0.572 39.062 38.487 0.005 0.000 1.118 117 N HN 0.513 nan 8.380 nan 0.000 0.438 118 S N 0.375 116.073 115.700 -0.003 0.000 2.713 118 S HA 0.461 4.931 4.470 -0.000 0.000 0.283 118 S C -0.547 174.053 174.600 -0.000 0.000 1.161 118 S CA -0.946 57.252 58.200 -0.003 0.000 0.999 118 S CB 1.062 64.259 63.200 -0.005 0.000 1.039 118 S HN 0.381 nan 8.310 nan 0.000 0.548 119 L N 1.438 122.661 121.223 -0.000 0.000 2.275 119 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 119 L C 0.341 177.211 176.870 0.000 0.000 1.046 119 L CA -0.070 54.770 54.840 0.001 0.000 0.805 119 L CB 0.928 42.988 42.059 0.001 0.000 1.193 119 L HN 0.911 nan 8.230 nan 0.000 0.426 120 E N 0.000 120.201 120.200 0.001 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.401 56.400 0.001 0.000 0.976 120 E CB 0.000 29.701 29.700 0.002 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440