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 2cam_1_A DATA FIRST_RESID 2 DATA SEQUENCE REcSLTGEWT NDLGSNMTIG AVNSDGEFTG TYITAVTATS NEIKESPLHG DATA SEQUENCE TENTINKRTQ PTFGFTVNWK FSESTTVFTG QcFIDRNGKE VLKTMWLLRS DATA SEQUENCE SVNDIGDDWK ATRVGINIFT RLLT 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.319 176.300 0.032 0.000 0.893 2 R CA 0.000 56.114 56.100 0.024 0.000 0.921 2 R CB 0.000 30.309 30.300 0.015 0.000 0.687 3 E N 0.918 121.134 120.200 0.027 0.000 2.556 3 E HA -0.139 4.208 4.350 -0.005 0.000 0.273 3 E C -0.473 176.150 176.600 0.039 0.000 1.123 3 E CA 0.619 57.038 56.400 0.030 0.000 1.033 3 E CB 0.458 30.169 29.700 0.019 0.000 1.025 3 E HN 0.499 nan 8.360 nan 0.000 0.465 4 c N 2.693 121.320 118.600 0.045 0.000 2.206 4 c HA 0.265 4.832 4.570 -0.005 0.000 0.324 4 c C 0.299 174.415 174.090 0.042 0.000 1.120 4 c CA -0.340 56.029 56.329 0.067 0.000 1.546 4 c CB -0.844 41.712 42.510 0.076 0.000 2.023 4 c HN 0.545 nan 8.230 nan 0.000 0.448 5 S N 3.591 119.316 115.700 0.042 0.000 2.523 5 S HA 0.346 4.813 4.470 -0.005 0.000 0.275 5 S C 0.965 175.591 174.600 0.044 0.000 1.281 5 S CA -0.560 57.643 58.200 0.004 0.000 1.050 5 S CB 0.661 63.846 63.200 -0.026 0.000 0.937 5 S HN 0.759 nan 8.310 nan 0.000 0.492 6 L N 4.437 125.597 121.223 -0.104 0.000 2.072 6 L HA 0.084 4.421 4.340 -0.005 0.000 0.205 6 L C 1.507 178.345 176.870 -0.053 0.000 1.079 6 L CA 1.416 56.121 54.840 -0.225 0.000 0.752 6 L CB -1.149 40.512 42.059 -0.663 0.000 0.906 6 L HN 0.619 nan 8.230 nan 0.000 0.436 7 T N 0.400 114.877 114.554 -0.129 0.000 2.933 7 T HA 0.414 4.761 4.350 -0.005 0.000 0.306 7 T C 0.478 175.116 174.700 -0.105 0.000 1.045 7 T CA 0.843 62.874 62.100 -0.115 0.000 1.143 7 T CB 0.037 68.840 68.868 -0.108 0.000 1.003 7 T HN 0.645 nan 8.240 nan 0.000 0.540 8 G N 2.749 111.471 108.800 -0.130 0.000 2.315 8 G HA2 0.122 4.079 3.960 -0.005 0.000 0.296 8 G HA3 0.122 4.079 3.960 -0.005 0.000 0.296 8 G C -1.799 172.942 174.900 -0.266 0.000 1.289 8 G CA -0.984 43.961 45.100 -0.259 0.000 0.996 8 G HN 0.637 nan 8.290 nan 0.000 0.487 9 E N -0.634 119.302 120.200 -0.440 0.000 2.187 9 E HA 0.605 4.952 4.350 -0.005 0.000 0.268 9 E C -1.266 175.103 176.600 -0.387 0.000 0.896 9 E CA -0.453 55.779 56.400 -0.280 0.000 0.766 9 E CB 1.814 31.404 29.700 -0.183 0.000 1.142 9 E HN 0.464 nan 8.360 nan 0.000 0.408 10 W N 0.640 121.894 121.300 -0.078 0.000 3.029 10 W HA 0.514 5.174 4.660 -0.001 0.000 0.339 10 W C -0.158 176.406 176.519 0.076 0.000 1.198 10 W CA -0.686 56.665 57.345 0.010 0.000 1.148 10 W CB 1.964 31.424 29.460 -0.001 0.000 1.451 10 W HN 0.262 nan 8.180 nan 0.000 0.564 11 T N 0.970 115.769 114.554 0.408 0.000 2.896 11 T HA 0.495 4.841 4.350 -0.005 0.000 0.297 11 T C -0.727 174.094 174.700 0.202 0.000 1.108 11 T CA -0.768 61.475 62.100 0.239 0.000 1.004 11 T CB 0.917 69.853 68.868 0.115 0.000 1.159 11 T HN 0.624 nan 8.240 nan 0.000 0.499 12 N N 1.281 119.991 118.700 0.016 0.000 2.815 12 N HA 0.330 5.067 4.740 -0.005 0.000 0.315 12 N C 0.472 175.942 175.510 -0.067 0.000 1.320 12 N CA -0.744 52.199 53.050 -0.179 0.000 0.846 12 N CB 1.315 39.410 38.487 -0.653 0.000 1.344 12 N HN 0.702 nan 8.380 nan 0.000 0.593 13 D N 0.172 120.525 120.400 -0.079 0.000 2.263 13 D HA -0.153 4.484 4.640 -0.005 0.000 0.208 13 D C 1.522 177.831 176.300 0.014 0.000 0.971 13 D CA 0.953 54.950 54.000 -0.006 0.000 0.867 13 D CB -0.109 40.699 40.800 0.014 0.000 0.929 13 D HN 0.463 nan 8.370 nan 0.000 0.492 14 L N -0.327 120.902 121.223 0.011 0.000 2.592 14 L HA 0.198 4.535 4.340 -0.005 0.000 0.227 14 L C 1.472 178.363 176.870 0.034 0.000 1.127 14 L CA 0.464 55.328 54.840 0.039 0.000 0.884 14 L CB -0.057 42.044 42.059 0.070 0.000 1.065 14 L HN 0.236 nan 8.230 nan 0.000 0.457 15 G N 0.016 108.829 108.800 0.022 0.000 2.147 15 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.244 15 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.244 15 G C 0.183 175.099 174.900 0.026 0.000 1.005 15 G CA 0.315 45.429 45.100 0.024 0.000 0.713 15 G HN 0.311 nan 8.290 nan 0.000 0.515 16 S N -0.558 115.159 115.700 0.028 0.000 2.687 16 S HA 0.697 5.163 4.470 -0.005 0.000 0.283 16 S C 0.300 174.878 174.600 -0.036 0.000 1.170 16 S CA -0.465 57.743 58.200 0.014 0.000 1.008 16 S CB 1.233 64.486 63.200 0.088 0.000 1.026 16 S HN 0.533 nan 8.310 nan 0.000 0.541 17 N N 0.351 118.979 118.700 -0.121 0.000 2.262 17 N HA 0.732 5.469 4.740 -0.005 0.000 0.295 17 N C -1.196 174.184 175.510 -0.218 0.000 1.161 17 N CA -0.698 52.306 53.050 -0.076 0.000 0.767 17 N CB 1.733 40.200 38.487 -0.033 0.000 1.499 17 N HN 0.566 nan 8.380 nan 0.000 0.476 18 M N -1.279 118.263 119.600 -0.097 0.000 2.520 18 M HA 0.546 5.023 4.480 -0.005 0.000 0.283 18 M C -1.202 175.072 176.300 -0.043 0.000 1.237 18 M CA -0.812 54.388 55.300 -0.168 0.000 0.885 18 M CB 2.132 34.546 32.600 -0.310 0.000 1.727 18 M HN 0.406 nan 8.290 nan 0.000 0.468 19 T N 0.183 114.689 114.554 -0.081 0.000 2.863 19 T HA 0.816 5.162 4.350 -0.005 0.000 0.285 19 T C -0.761 173.878 174.700 -0.103 0.000 1.009 19 T CA -0.661 61.403 62.100 -0.060 0.000 0.989 19 T CB 1.235 70.065 68.868 -0.063 0.000 1.004 19 T HN 0.722 nan 8.240 nan 0.000 0.455 20 I N 2.727 123.243 120.570 -0.090 0.000 2.466 20 I HA 0.472 4.639 4.170 -0.005 0.000 0.289 20 I C 1.268 177.319 176.117 -0.110 0.000 1.026 20 I CA -1.116 60.097 61.300 -0.145 0.000 1.078 20 I CB 1.778 39.616 38.000 -0.270 0.000 1.249 20 I HN 0.981 nan 8.210 nan 0.000 0.429 21 G N 4.158 112.914 108.800 -0.072 0.000 2.418 21 G HA2 0.408 4.364 3.960 -0.005 0.000 0.276 21 G HA3 0.408 4.364 3.960 -0.005 0.000 0.276 21 G C 0.006 174.874 174.900 -0.053 0.000 1.442 21 G CA -0.198 44.873 45.100 -0.048 0.000 1.066 21 G HN 0.736 nan 8.290 nan 0.000 0.553 22 A N -1.514 121.292 122.820 -0.023 0.000 2.327 22 A HA 0.538 4.855 4.320 -0.005 0.000 0.283 22 A C -0.134 177.463 177.584 0.023 0.000 1.127 22 A CA -0.406 51.619 52.037 -0.019 0.000 0.810 22 A CB 1.079 20.070 19.000 -0.014 0.000 1.066 22 A HN 0.747 nan 8.150 nan 0.000 0.492 23 V N 4.658 124.580 119.914 0.013 0.000 2.372 23 V HA 0.093 4.210 4.120 -0.005 0.000 0.261 23 V C 0.641 176.772 176.094 0.061 0.000 1.055 23 V CA -0.734 61.608 62.300 0.070 0.000 0.930 23 V CB -0.263 31.579 31.823 0.031 0.000 1.031 23 V HN 1.042 nan 8.190 nan 0.000 0.479 24 N N 3.810 122.554 118.700 0.074 0.000 2.297 24 N HA -0.044 4.693 4.740 -0.005 0.000 0.232 24 N C 1.488 177.026 175.510 0.047 0.000 1.311 24 N CA 0.777 53.857 53.050 0.049 0.000 0.897 24 N CB 0.496 39.008 38.487 0.041 0.000 1.137 24 N HN 0.374 nan 8.380 nan 0.000 0.449 25 S N -0.568 115.152 115.700 0.033 0.000 2.365 25 S HA -0.199 4.268 4.470 -0.005 0.000 0.225 25 S C 0.917 175.539 174.600 0.036 0.000 1.039 25 S CA 1.475 59.693 58.200 0.029 0.000 1.033 25 S CB -0.653 62.560 63.200 0.021 0.000 0.887 25 S HN 0.609 nan 8.310 nan 0.000 0.447 26 D N 0.223 120.645 120.400 0.036 0.000 2.351 26 D HA 0.024 4.661 4.640 -0.005 0.000 0.216 26 D C 1.538 177.869 176.300 0.053 0.000 0.968 26 D CA 1.133 55.155 54.000 0.037 0.000 0.899 26 D CB -0.431 40.385 40.800 0.027 0.000 0.907 26 D HN 0.665 nan 8.370 nan 0.000 0.514 27 G N 1.277 110.122 108.800 0.076 0.000 2.175 27 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.244 27 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.244 27 G C 0.197 175.202 174.900 0.175 0.000 0.982 27 G CA 0.138 45.312 45.100 0.122 0.000 0.641 27 G HN 0.406 nan 8.290 nan 0.000 0.527 28 E N 0.052 120.316 120.200 0.107 0.000 2.354 28 E HA 0.595 4.941 4.350 -0.005 0.000 0.269 28 E C 0.170 176.862 176.600 0.154 0.000 1.036 28 E CA -0.516 55.913 56.400 0.049 0.000 0.876 28 E CB 0.237 29.947 29.700 0.016 0.000 1.009 28 E HN 0.622 nan 8.360 nan 0.000 0.416 29 F N -0.219 119.727 119.950 -0.006 0.000 2.662 29 F HA 0.600 5.126 4.527 -0.002 0.000 0.312 29 F C -0.859 174.885 175.800 -0.093 0.000 1.113 29 F CA -0.919 57.048 58.000 -0.055 0.000 0.951 29 F CB 1.599 40.545 39.000 -0.089 0.000 1.344 29 F HN 0.129 nan 8.300 nan 0.000 0.462 30 T N 0.236 114.862 114.554 0.121 0.000 2.916 30 T HA 0.883 5.230 4.350 -0.005 0.000 0.292 30 T C -0.361 174.309 174.700 -0.051 0.000 1.055 30 T CA -0.260 61.776 62.100 -0.107 0.000 1.009 30 T CB 1.813 70.581 68.868 -0.166 0.000 1.118 30 T HN 1.277 nan 8.240 nan 0.000 0.497 31 G N 0.465 109.170 108.800 -0.160 0.000 2.494 31 G HA2 0.631 4.588 3.960 -0.005 0.000 0.308 31 G HA3 0.631 4.588 3.960 -0.005 0.000 0.308 31 G C -1.188 173.637 174.900 -0.125 0.000 1.263 31 G CA -0.171 44.852 45.100 -0.128 0.000 0.840 31 G HN 0.951 nan 8.290 nan 0.000 0.479 32 T N -2.759 111.739 114.554 -0.093 0.000 2.933 32 T HA 0.651 4.998 4.350 -0.005 0.000 0.305 32 T C -1.846 172.856 174.700 0.002 0.000 1.092 32 T CA -0.568 61.513 62.100 -0.032 0.000 1.008 32 T CB 2.102 70.965 68.868 -0.009 0.000 1.102 32 T HN 0.805 nan 8.240 nan 0.000 0.469 33 Y N 2.135 122.412 120.300 -0.039 0.000 2.352 33 Y HA 0.729 5.276 4.550 -0.005 0.000 0.339 33 Y C -1.095 174.895 175.900 0.151 0.000 0.992 33 Y CA -1.319 56.801 58.100 0.033 0.000 1.100 33 Y CB 1.192 39.640 38.460 -0.020 0.000 1.192 33 Y HN 0.747 nan 8.280 nan 0.000 0.458 34 I N 4.852 125.414 120.570 -0.014 0.000 2.478 34 I HA 0.424 4.591 4.170 -0.005 0.000 0.287 34 I C -0.208 175.995 176.117 0.143 0.000 1.042 34 I CA -0.229 61.148 61.300 0.129 0.000 1.067 34 I CB 2.235 40.258 38.000 0.037 0.000 1.233 34 I HN 0.559 nan 8.210 nan 0.000 0.431 35 T N 3.418 118.129 114.554 0.262 0.000 2.864 35 T HA 0.731 5.078 4.350 -0.005 0.000 0.289 35 T C -0.332 174.402 174.700 0.057 0.000 1.082 35 T CA -0.513 61.704 62.100 0.196 0.000 1.009 35 T CB 1.618 70.681 68.868 0.325 0.000 1.234 35 T HN 0.560 nan 8.240 nan 0.000 0.526 36 A N 2.351 125.180 122.820 0.015 0.000 3.117 36 A HA 0.470 4.787 4.320 -0.005 0.000 0.255 36 A C 0.746 178.262 177.584 -0.112 0.000 1.583 36 A CA -0.361 51.649 52.037 -0.045 0.000 1.234 36 A CB -1.664 17.322 19.000 -0.024 0.000 1.076 36 A HN 1.423 nan 8.150 nan 0.000 0.653 37 V N -0.257 119.519 119.914 -0.230 0.000 3.122 37 V HA -0.136 3.981 4.120 -0.005 0.000 0.281 37 V C 0.852 176.815 176.094 -0.218 0.000 1.107 37 V CA 0.970 63.030 62.300 -0.400 0.000 1.241 37 V CB -2.532 28.805 31.823 -0.810 0.000 0.770 37 V HN 1.606 nan 8.190 nan 0.000 0.419 38 T N 1.735 116.208 114.554 -0.135 0.000 3.473 38 T HA -0.134 4.213 4.350 -0.005 0.000 0.403 38 T C 0.720 175.376 174.700 -0.074 0.000 0.768 38 T CA 0.819 62.869 62.100 -0.083 0.000 2.009 38 T CB -2.247 66.580 68.868 -0.068 0.000 1.715 38 T HN 2.695 nan 8.240 nan 0.000 0.666 39 A N 0.636 123.417 122.820 -0.066 0.000 2.545 39 A HA 0.231 4.548 4.320 -0.005 0.000 0.251 39 A C 1.579 179.137 177.584 -0.043 0.000 1.021 39 A CA 1.377 53.384 52.037 -0.051 0.000 0.970 39 A CB -0.776 18.206 19.000 -0.031 0.000 0.842 39 A HN 2.057 nan 8.150 nan 0.000 0.430 40 T N 1.142 115.671 114.554 -0.041 0.000 14.097 40 T HA -0.321 4.025 4.350 -0.005 0.000 0.419 40 T C 1.684 176.362 174.700 -0.038 0.000 1.443 40 T CA 1.817 63.898 62.100 -0.033 0.000 2.338 40 T CB -1.940 66.913 68.868 -0.025 0.000 2.759 40 T HN 1.816 nan 8.240 nan 0.000 0.288 41 S N 2.569 118.247 115.700 -0.037 0.000 2.570 41 S HA -0.329 4.138 4.470 -0.005 0.000 0.328 41 S C 0.993 175.569 174.600 -0.040 0.000 1.282 41 S CA 2.938 61.117 58.200 -0.036 0.000 1.204 41 S CB -0.551 62.623 63.200 -0.042 0.000 1.271 41 S HN 1.071 nan 8.310 nan 0.000 0.449 42 N N -0.673 117.992 118.700 -0.057 0.000 2.622 42 N HA 0.241 4.978 4.740 -0.005 0.000 0.293 42 N C -0.246 175.220 175.510 -0.072 0.000 1.788 42 N CA 0.391 53.407 53.050 -0.057 0.000 0.860 42 N CB 0.243 38.693 38.487 -0.060 0.000 1.388 42 N HN 0.091 nan 8.380 nan 0.000 0.496 43 E N 0.348 120.511 120.200 -0.061 0.000 3.521 43 E HA -0.258 4.089 4.350 -0.005 0.000 0.371 43 E C 0.171 176.721 176.600 -0.084 0.000 1.564 43 E CA 1.955 58.321 56.400 -0.058 0.000 1.834 43 E CB -0.899 28.778 29.700 -0.039 0.000 1.742 43 E HN 0.657 nan 8.360 nan 0.000 0.445 44 I N -0.962 119.570 120.570 -0.062 0.000 2.566 44 I HA 0.555 4.722 4.170 -0.005 0.000 0.303 44 I C 0.350 176.430 176.117 -0.062 0.000 0.983 44 I CA -0.767 60.497 61.300 -0.060 0.000 1.235 44 I CB 1.595 39.585 38.000 -0.018 0.000 1.386 44 I HN 0.088 nan 8.210 nan 0.000 0.494 45 K N 2.975 123.339 120.400 -0.060 0.000 2.433 45 K HA 0.500 4.817 4.320 -0.005 0.000 0.252 45 K C -1.239 175.454 176.600 0.155 0.000 1.015 45 K CA -0.602 55.687 56.287 0.004 0.000 0.860 45 K CB 2.484 34.897 32.500 -0.145 0.000 1.359 45 K HN 0.878 nan 8.250 nan 0.000 0.452 46 E N 0.143 120.474 120.200 0.219 0.000 2.292 46 E HA 0.529 4.876 4.350 -0.005 0.000 0.272 46 E C -1.372 175.396 176.600 0.280 0.000 0.881 46 E CA -0.572 55.973 56.400 0.241 0.000 0.754 46 E CB 1.728 31.508 29.700 0.133 0.000 1.201 46 E HN 0.378 nan 8.360 nan 0.000 0.425 47 S N 4.075 119.939 115.700 0.274 0.000 2.538 47 S HA 0.523 4.990 4.470 -0.005 0.000 0.288 47 S C -2.603 172.025 174.600 0.047 0.000 1.108 47 S CA -1.231 57.067 58.200 0.164 0.000 0.971 47 S CB 1.649 64.931 63.200 0.136 0.000 1.041 47 S HN 0.514 nan 8.310 nan 0.000 0.483 48 P HA 0.415 nan 4.420 nan 0.000 0.271 48 P C -1.104 176.159 177.300 -0.061 0.000 1.244 48 P CA -0.529 62.557 63.100 -0.024 0.000 0.793 48 P CB 0.156 31.877 31.700 0.034 0.000 0.984 49 L N -1.366 119.779 121.223 -0.131 0.000 2.588 49 L HA 0.597 4.934 4.340 -0.005 0.000 0.263 49 L C -1.538 175.187 176.870 -0.241 0.000 0.935 49 L CA -0.539 54.249 54.840 -0.085 0.000 0.891 49 L CB 1.431 43.424 42.059 -0.110 0.000 1.318 49 L HN 0.258 nan 8.230 nan 0.000 0.409 50 H N 1.986 121.013 119.070 -0.072 0.000 2.538 50 H HA 0.985 5.538 4.556 -0.005 0.000 0.353 50 H C 0.196 175.384 175.328 -0.232 0.000 1.109 50 H CA -0.004 55.947 56.048 -0.162 0.000 1.192 50 H CB 2.241 31.930 29.762 -0.122 0.000 1.555 50 H HN 1.139 nan 8.280 nan 0.000 0.518 51 G N 0.184 108.654 108.800 -0.550 0.000 2.606 51 G HA2 0.553 4.510 3.960 -0.005 0.000 0.300 51 G HA3 0.553 4.510 3.960 -0.005 0.000 0.300 51 G C -1.129 173.139 174.900 -1.052 0.000 1.360 51 G CA -0.466 44.236 45.100 -0.664 0.000 0.783 51 G HN 0.753 nan 8.290 nan 0.000 0.484 52 T N -2.502 111.795 114.554 -0.429 0.000 2.896 52 T HA 0.752 5.099 4.350 -0.005 0.000 0.297 52 T C -1.215 173.738 174.700 0.422 0.000 1.108 52 T CA -0.709 61.380 62.100 -0.018 0.000 1.004 52 T CB 2.716 71.595 68.868 0.018 0.000 1.159 52 T HN 0.621 nan 8.240 nan 0.000 0.499 53 E N 0.893 121.338 120.200 0.409 0.000 2.187 53 E HA 0.321 4.668 4.350 -0.005 0.000 0.268 53 E C -0.891 175.827 176.600 0.197 0.000 0.896 53 E CA -0.685 55.929 56.400 0.356 0.000 0.766 53 E CB 1.482 31.350 29.700 0.280 0.000 1.142 53 E HN 0.712 nan 8.360 nan 0.000 0.408 54 N N 1.692 120.486 118.700 0.158 0.000 2.497 54 N HA 0.032 4.769 4.740 -0.005 0.000 0.271 54 N C 0.295 175.850 175.510 0.074 0.000 1.142 54 N CA 0.242 53.346 53.050 0.091 0.000 0.965 54 N CB 0.693 39.217 38.487 0.061 0.000 1.077 54 N HN 0.440 nan 8.380 nan 0.000 0.462 55 T N 0.609 115.198 114.554 0.058 0.000 3.132 55 T HA 0.262 4.609 4.350 -0.005 0.000 0.274 55 T C 0.351 175.071 174.700 0.034 0.000 1.011 55 T CA -0.397 61.731 62.100 0.046 0.000 0.899 55 T CB -0.156 68.740 68.868 0.046 0.000 1.089 55 T HN 0.230 nan 8.240 nan 0.000 0.543 56 I N 3.715 124.303 120.570 0.031 0.000 2.587 56 I HA 0.249 4.416 4.170 -0.005 0.000 0.284 56 I C 0.331 176.461 176.117 0.022 0.000 1.134 56 I CA -0.014 61.300 61.300 0.023 0.000 1.410 56 I CB -0.687 37.325 38.000 0.020 0.000 1.392 56 I HN 0.276 nan 8.210 nan 0.000 0.545 57 N N 4.578 123.290 118.700 0.020 0.000 2.829 57 N HA -0.183 4.554 4.740 -0.005 0.000 0.250 57 N C -0.511 175.012 175.510 0.021 0.000 1.090 57 N CA 0.380 53.441 53.050 0.019 0.000 0.781 57 N CB -0.892 37.607 38.487 0.019 0.000 1.124 57 N HN 0.527 nan 8.380 nan 0.000 0.559 58 K N -0.044 120.370 120.400 0.023 0.000 4.226 58 K HA -0.264 4.053 4.320 -0.005 0.000 0.274 58 K C 0.258 176.872 176.600 0.024 0.000 0.782 58 K CA 0.979 57.280 56.287 0.023 0.000 0.692 58 K CB -0.965 31.548 32.500 0.020 0.000 1.843 58 K HN 0.354 nan 8.250 nan 0.000 0.420 59 R N 0.336 120.851 120.500 0.025 0.000 2.641 59 R HA 0.075 4.412 4.340 -0.005 0.000 0.269 59 R C 1.964 178.279 176.300 0.026 0.000 1.074 59 R CA 0.428 56.544 56.100 0.025 0.000 1.133 59 R CB 0.073 30.387 30.300 0.023 0.000 1.029 59 R HN 0.555 nan 8.270 nan 0.000 0.488 60 T N -1.645 112.927 114.554 0.030 0.000 3.014 60 T HA -0.042 4.305 4.350 -0.005 0.000 0.263 60 T C 0.710 175.428 174.700 0.031 0.000 1.078 60 T CA 0.697 62.817 62.100 0.033 0.000 1.135 60 T CB 0.224 69.118 68.868 0.043 0.000 0.895 60 T HN 0.511 nan 8.240 nan 0.000 0.480 61 Q N 2.361 122.172 119.800 0.019 0.000 2.851 61 Q HA 0.334 4.671 4.340 -0.005 0.000 0.331 61 Q C -2.748 173.211 176.000 -0.067 0.000 0.979 61 Q CA -2.322 53.464 55.803 -0.028 0.000 0.955 61 Q CB 1.601 30.331 28.738 -0.014 0.000 1.298 61 Q HN 0.413 nan 8.270 nan 0.000 0.432 62 P HA -0.059 nan 4.420 nan 0.000 0.270 62 P C -0.021 177.320 177.300 0.069 0.000 1.223 62 P CA 0.122 63.240 63.100 0.031 0.000 0.785 62 P CB 0.761 32.502 31.700 0.069 0.000 0.923 63 T N -0.871 113.716 114.554 0.056 0.000 2.934 63 T HA 0.753 5.100 4.350 -0.005 0.000 0.283 63 T C -0.218 174.560 174.700 0.129 0.000 1.005 63 T CA -0.411 61.670 62.100 -0.030 0.000 1.041 63 T CB 0.328 69.138 68.868 -0.097 0.000 1.042 63 T HN 0.474 nan 8.240 nan 0.000 0.505 64 F N -1.986 117.989 119.950 0.042 0.000 2.877 64 F HA 0.871 5.396 4.527 -0.004 0.000 0.319 64 F C -0.472 175.411 175.800 0.138 0.000 1.174 64 F CA -1.161 56.919 58.000 0.133 0.000 0.903 64 F CB 0.997 40.128 39.000 0.219 0.000 1.357 64 F HN 0.990 nan 8.300 nan 0.000 0.472 65 G N -0.076 108.943 108.800 0.365 0.000 2.698 65 G HA2 0.725 4.682 3.960 -0.005 0.000 0.293 65 G HA3 0.725 4.682 3.960 -0.005 0.000 0.293 65 G C -2.284 172.852 174.900 0.394 0.000 1.437 65 G CA -0.732 44.502 45.100 0.224 0.000 0.852 65 G HN 1.357 nan 8.290 nan 0.000 0.499 66 F N -1.551 118.545 119.950 0.242 0.000 2.654 66 F HA 0.801 5.325 4.527 -0.005 0.000 0.308 66 F C -0.613 175.264 175.800 0.128 0.000 1.108 66 F CA -1.291 56.782 58.000 0.122 0.000 0.957 66 F CB 1.393 40.487 39.000 0.156 0.000 1.309 66 F HN 0.438 nan 8.300 nan 0.000 0.446 67 T N 2.254 116.958 114.554 0.249 0.000 2.771 67 T HA 0.571 4.918 4.350 -0.005 0.000 0.281 67 T C -0.709 174.064 174.700 0.121 0.000 0.982 67 T CA -0.607 61.569 62.100 0.125 0.000 0.978 67 T CB 1.488 70.379 68.868 0.038 0.000 0.930 67 T HN 0.573 nan 8.240 nan 0.000 0.447 68 V N 4.419 124.311 119.914 -0.037 0.000 2.348 68 V HA 0.269 4.386 4.120 -0.005 0.000 0.270 68 V C 0.685 176.397 176.094 -0.635 0.000 1.037 68 V CA -0.812 61.251 62.300 -0.395 0.000 0.872 68 V CB 0.754 32.069 31.823 -0.847 0.000 1.002 68 V HN 0.878 nan 8.190 nan 0.000 0.464 69 N N 5.391 123.844 118.700 -0.411 0.000 2.663 69 N HA 0.146 4.883 4.740 -0.005 0.000 0.250 69 N C -0.396 174.928 175.510 -0.311 0.000 1.129 69 N CA -0.703 52.174 53.050 -0.287 0.000 0.995 69 N CB 0.296 38.722 38.487 -0.101 0.000 1.324 69 N HN 0.652 nan 8.380 nan 0.000 0.512 70 W N 2.950 124.164 121.300 -0.144 0.000 2.409 70 W HA -0.017 4.640 4.660 -0.005 0.000 0.338 70 W C 1.404 177.746 176.519 -0.295 0.000 1.273 70 W CA -0.590 56.553 57.345 -0.337 0.000 1.299 70 W CB 0.478 29.583 29.460 -0.592 0.000 1.192 70 W HN 0.240 nan 8.180 nan 0.000 0.565 71 K N 2.736 123.161 120.400 0.042 0.000 2.374 71 K HA 0.066 4.383 4.320 -0.005 0.000 0.196 71 K C 0.510 177.239 176.600 0.215 0.000 1.023 71 K CA 0.235 56.611 56.287 0.148 0.000 1.103 71 K CB -0.008 32.608 32.500 0.194 0.000 0.848 71 K HN 0.616 nan 8.250 nan 0.000 0.528 72 F N -1.061 118.993 119.950 0.173 0.000 2.775 72 F HA 0.344 4.868 4.527 -0.006 0.000 0.313 72 F C 0.081 175.915 175.800 0.058 0.000 1.121 72 F CA -1.008 57.049 58.000 0.094 0.000 1.206 72 F CB 0.031 39.076 39.000 0.075 0.000 1.052 72 F HN -0.195 nan 8.300 nan 0.000 0.524 73 S N -1.263 114.357 115.700 -0.134 0.000 2.588 73 S HA 0.369 4.836 4.470 -0.005 0.000 0.269 73 S C -0.197 174.370 174.600 -0.056 0.000 1.157 73 S CA -0.778 57.363 58.200 -0.098 0.000 0.824 73 S CB 1.722 64.799 63.200 -0.204 0.000 1.126 73 S HN 0.204 nan 8.310 nan 0.000 0.464 74 E N 0.648 120.830 120.200 -0.030 0.000 2.489 74 E HA 0.200 4.547 4.350 -0.005 0.000 0.193 74 E C 0.062 176.669 176.600 0.011 0.000 1.057 74 E CA -0.013 56.384 56.400 -0.005 0.000 0.866 74 E CB 0.343 30.039 29.700 -0.007 0.000 0.916 74 E HN 0.530 nan 8.360 nan 0.000 0.500 75 S N 0.360 116.064 115.700 0.006 0.000 2.600 75 S HA 0.220 4.687 4.470 -0.005 0.000 0.265 75 S C 0.169 174.915 174.600 0.243 0.000 1.325 75 S CA -0.034 58.201 58.200 0.059 0.000 1.002 75 S CB 1.307 64.472 63.200 -0.058 0.000 0.921 75 S HN -0.012 nan 8.310 nan 0.000 0.554 76 T N 1.773 116.457 114.554 0.216 0.000 2.912 76 T HA 0.559 4.906 4.350 -0.005 0.000 0.299 76 T C -0.874 173.944 174.700 0.197 0.000 1.052 76 T CA -0.552 61.651 62.100 0.170 0.000 0.996 76 T CB 1.792 70.683 68.868 0.039 0.000 1.070 76 T HN 0.514 nan 8.240 nan 0.000 0.465 77 T N 2.147 116.784 114.554 0.140 0.000 2.861 77 T HA 0.673 5.020 4.350 -0.005 0.000 0.287 77 T C -0.306 174.381 174.700 -0.021 0.000 1.003 77 T CA -0.733 61.429 62.100 0.103 0.000 0.977 77 T CB 1.374 70.373 68.868 0.217 0.000 0.996 77 T HN 0.620 nan 8.240 nan 0.000 0.448 78 V N 0.492 120.353 119.914 -0.089 0.000 2.555 78 V HA 0.882 4.999 4.120 -0.005 0.000 0.302 78 V C -1.333 174.580 176.094 -0.301 0.000 1.038 78 V CA -0.989 61.244 62.300 -0.111 0.000 0.887 78 V CB 1.144 32.928 31.823 -0.066 0.000 0.991 78 V HN 0.728 nan 8.190 nan 0.000 0.434 79 F N 1.582 121.331 119.950 -0.336 0.000 2.551 79 F HA 0.816 5.340 4.527 -0.004 0.000 0.316 79 F C 0.371 175.954 175.800 -0.360 0.000 1.089 79 F CA -0.348 57.437 58.000 -0.358 0.000 0.915 79 F CB 2.506 40.952 39.000 -0.923 0.000 1.186 79 F HN 0.765 nan 8.300 nan 0.000 0.456 80 T N 1.169 115.681 114.554 -0.070 0.000 2.933 80 T HA 0.824 5.170 4.350 -0.005 0.000 0.305 80 T C -0.494 174.017 174.700 -0.315 0.000 1.092 80 T CA -0.213 61.752 62.100 -0.225 0.000 1.008 80 T CB 1.488 70.247 68.868 -0.181 0.000 1.102 80 T HN 1.019 nan 8.240 nan 0.000 0.469 81 G N 1.934 110.280 108.800 -0.758 0.000 2.494 81 G HA2 0.527 4.483 3.960 -0.005 0.000 0.308 81 G HA3 0.527 4.483 3.960 -0.005 0.000 0.308 81 G C -1.925 172.490 174.900 -0.807 0.000 1.263 81 G CA -0.521 44.237 45.100 -0.571 0.000 0.840 81 G HN 0.772 nan 8.290 nan 0.000 0.479 82 Q N -1.222 118.384 119.800 -0.323 0.000 2.375 82 Q HA 0.514 4.851 4.340 -0.005 0.000 0.271 82 Q C -1.170 174.778 176.000 -0.087 0.000 1.074 82 Q CA -0.695 54.957 55.803 -0.251 0.000 0.808 82 Q CB 2.641 31.008 28.738 -0.618 0.000 1.327 82 Q HN 0.687 nan 8.270 nan 0.000 0.441 83 c N 5.017 123.615 118.600 -0.004 0.000 2.322 83 c HA 0.526 5.093 4.570 -0.005 0.000 0.343 83 c C -0.782 173.204 174.090 -0.173 0.000 1.190 83 c CA -0.441 55.864 56.329 -0.040 0.000 1.704 83 c CB -1.628 40.865 42.510 -0.027 0.000 2.293 83 c HN 0.632 nan 8.230 nan 0.000 0.523 84 F N 4.950 124.982 119.950 0.137 0.000 2.457 84 F HA 0.698 5.220 4.527 -0.008 0.000 0.330 84 F C 0.653 176.520 175.800 0.113 0.000 1.069 84 F CA -0.640 57.428 58.000 0.113 0.000 1.009 84 F CB 0.722 39.784 39.000 0.104 0.000 1.276 84 F HN 0.362 nan 8.300 nan 0.000 0.492 85 I N -1.080 119.687 120.570 0.329 0.000 4.710 85 I HA 0.219 4.386 4.170 -0.005 0.000 0.168 85 I C -0.679 175.525 176.117 0.145 0.000 0.791 85 I CA -0.726 60.692 61.300 0.196 0.000 1.936 85 I CB 0.130 38.214 38.000 0.140 0.000 1.185 85 I HN 0.310 nan 8.210 nan 0.000 0.388 86 D N 1.414 121.874 120.400 0.101 0.000 3.184 86 D HA -0.102 4.535 4.640 -0.005 0.000 0.193 86 D C 0.527 176.857 176.300 0.050 0.000 1.050 86 D CA 1.214 55.254 54.000 0.067 0.000 0.735 86 D CB 0.197 41.027 40.800 0.050 0.000 1.142 86 D HN 0.444 nan 8.370 nan 0.000 0.515 87 R N 0.620 121.144 120.500 0.039 0.000 2.374 87 R HA 0.003 4.340 4.340 -0.005 0.000 0.064 87 R C 0.070 176.387 176.300 0.029 0.000 0.519 87 R CA 0.146 56.261 56.100 0.025 0.000 0.886 87 R CB -0.369 29.946 30.300 0.026 0.000 0.970 87 R HN 0.363 nan 8.270 nan 0.000 0.542 88 N N -2.674 116.046 118.700 0.034 0.000 2.476 88 N HA 0.067 4.803 4.740 -0.005 0.000 0.324 88 N C 0.408 175.937 175.510 0.031 0.000 1.114 88 N CA 1.196 54.264 53.050 0.029 0.000 1.978 88 N CB 0.425 38.930 38.487 0.030 0.000 2.208 88 N HN 0.290 nan 8.380 nan 0.000 1.160 89 G N 0.739 109.564 108.800 0.043 0.000 2.273 89 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.162 89 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.162 89 G C -0.223 174.708 174.900 0.052 0.000 1.006 89 G CA 0.031 45.157 45.100 0.043 0.000 0.704 89 G HN 0.292 nan 8.290 nan 0.000 0.487 90 K N 1.457 121.896 120.400 0.064 0.000 2.276 90 K HA 0.438 4.755 4.320 -0.005 0.000 0.283 90 K C 0.080 176.761 176.600 0.135 0.000 1.044 90 K CA -0.402 55.934 56.287 0.081 0.000 0.944 90 K CB 0.484 33.030 32.500 0.077 0.000 1.012 90 K HN 0.307 nan 8.250 nan 0.000 0.472 91 E N 2.254 122.552 120.200 0.162 0.000 2.344 91 E HA 0.125 4.472 4.350 -0.005 0.000 0.270 91 E C -0.888 175.941 176.600 0.382 0.000 1.021 91 E CA -0.406 56.155 56.400 0.268 0.000 0.887 91 E CB 1.379 31.252 29.700 0.289 0.000 0.997 91 E HN 0.235 nan 8.360 nan 0.000 0.429 92 V N 4.070 124.208 119.914 0.372 0.000 2.638 92 V HA 0.211 4.328 4.120 -0.005 0.000 0.306 92 V C -0.805 175.469 176.094 0.301 0.000 1.052 92 V CA -0.922 61.598 62.300 0.366 0.000 0.885 92 V CB 1.661 33.684 31.823 0.332 0.000 0.999 92 V HN 0.469 nan 8.190 nan 0.000 0.424 93 L N 5.509 126.852 121.223 0.199 0.000 2.255 93 L HA 0.519 4.856 4.340 -0.005 0.000 0.289 93 L C 0.140 177.234 176.870 0.374 0.000 1.046 93 L CA -0.142 54.788 54.840 0.151 0.000 0.816 93 L CB 0.917 42.863 42.059 -0.190 0.000 1.197 93 L HN 0.428 nan 8.230 nan 0.000 0.427 94 K N 2.847 123.481 120.400 0.390 0.000 2.281 94 K HA 0.574 4.891 4.320 -0.005 0.000 0.272 94 K C -0.026 176.753 176.600 0.299 0.000 1.048 94 K CA -0.211 56.294 56.287 0.362 0.000 0.898 94 K CB 1.215 33.985 32.500 0.449 0.000 1.128 94 K HN 0.699 nan 8.250 nan 0.000 0.460 95 T N -0.123 114.635 114.554 0.340 0.000 2.887 95 T HA 0.756 5.103 4.350 -0.005 0.000 0.292 95 T C 0.009 174.843 174.700 0.222 0.000 1.087 95 T CA -0.931 61.359 62.100 0.318 0.000 1.009 95 T CB 1.673 70.924 68.868 0.639 0.000 1.203 95 T HN 0.344 nan 8.240 nan 0.000 0.518 96 M N 1.663 121.326 119.600 0.106 0.000 2.550 96 M HA 0.619 5.096 4.480 -0.005 0.000 0.292 96 M C -1.496 174.715 176.300 -0.148 0.000 1.221 96 M CA -0.731 54.496 55.300 -0.121 0.000 0.873 96 M CB 2.756 35.245 32.600 -0.183 0.000 1.727 96 M HN 0.844 nan 8.290 nan 0.000 0.459 97 W N 1.629 122.782 121.300 -0.246 0.000 3.032 97 W HA 0.803 5.459 4.660 -0.006 0.000 0.341 97 W C -2.554 173.793 176.519 -0.287 0.000 1.202 97 W CA -0.987 56.084 57.345 -0.457 0.000 1.132 97 W CB 0.910 29.781 29.460 -0.980 0.000 1.465 97 W HN 0.500 nan 8.180 nan 0.000 0.576 98 L N 2.786 124.072 121.223 0.105 0.000 2.381 98 L HA 0.437 4.774 4.340 -0.005 0.000 0.274 98 L C -0.982 176.013 176.870 0.207 0.000 0.988 98 L CA -1.002 53.916 54.840 0.130 0.000 0.824 98 L CB 1.958 44.020 42.059 0.004 0.000 1.263 98 L HN 0.267 nan 8.230 nan 0.000 0.410 99 L N 4.464 125.856 121.223 0.281 0.000 2.294 99 L HA 0.585 4.922 4.340 -0.005 0.000 0.283 99 L C -0.472 176.445 176.870 0.079 0.000 1.015 99 L CA -0.301 54.623 54.840 0.142 0.000 0.831 99 L CB 1.023 43.132 42.059 0.084 0.000 1.217 99 L HN 0.470 nan 8.230 nan 0.000 0.420 100 R N 3.455 123.985 120.500 0.052 0.000 2.295 100 R HA 0.587 4.924 4.340 -0.005 0.000 0.324 100 R C -0.995 175.307 176.300 0.002 0.000 0.968 100 R CA -0.285 55.827 56.100 0.019 0.000 0.837 100 R CB 0.820 31.132 30.300 0.020 0.000 1.133 100 R HN 0.742 nan 8.270 nan 0.000 0.450 101 S N 1.733 117.417 115.700 -0.026 0.000 2.586 101 S HA 0.257 4.724 4.470 -0.005 0.000 0.274 101 S C -0.359 174.217 174.600 -0.040 0.000 1.281 101 S CA -0.459 57.715 58.200 -0.043 0.000 1.035 101 S CB 1.189 64.349 63.200 -0.066 0.000 0.962 101 S HN 0.635 nan 8.310 nan 0.000 0.512 102 S N 1.894 117.573 115.700 -0.035 0.000 2.528 102 S HA 0.437 4.904 4.470 -0.005 0.000 0.277 102 S C -0.208 174.367 174.600 -0.041 0.000 1.297 102 S CA -0.742 57.439 58.200 -0.030 0.000 1.052 102 S CB -0.321 62.866 63.200 -0.021 0.000 0.917 102 S HN 0.622 nan 8.310 nan 0.000 0.492 103 V N 3.711 123.601 119.914 -0.041 0.000 2.815 103 V HA 0.609 4.726 4.120 -0.005 0.000 0.314 103 V C 0.660 176.738 176.094 -0.027 0.000 1.064 103 V CA -0.902 61.370 62.300 -0.047 0.000 0.952 103 V CB 1.760 33.540 31.823 -0.072 0.000 1.020 103 V HN 0.829 nan 8.190 nan 0.000 0.439 104 N N 1.302 119.989 118.700 -0.022 0.000 2.300 104 N HA 0.024 4.761 4.740 -0.005 0.000 0.179 104 N C -0.028 175.481 175.510 -0.002 0.000 1.016 104 N CA 1.399 54.444 53.050 -0.009 0.000 0.876 104 N CB 0.194 38.677 38.487 -0.006 0.000 0.979 104 N HN 0.998 nan 8.380 nan 0.000 0.432 105 D N -0.832 119.569 120.400 0.001 0.000 2.619 105 D HA 0.231 4.867 4.640 -0.005 0.000 0.241 105 D C 0.828 177.142 176.300 0.023 0.000 1.087 105 D CA -0.622 53.386 54.000 0.014 0.000 0.851 105 D CB 1.936 42.750 40.800 0.023 0.000 1.474 105 D HN -0.145 nan 8.370 nan 0.000 0.478 106 I N 2.526 123.112 120.570 0.028 0.000 2.399 106 I HA -0.094 4.073 4.170 -0.005 0.000 0.254 106 I C 1.693 177.852 176.117 0.069 0.000 1.146 106 I CA 1.774 63.097 61.300 0.038 0.000 1.412 106 I CB 0.061 38.080 38.000 0.031 0.000 1.076 106 I HN 0.617 nan 8.210 nan 0.000 0.432 107 G N -0.774 108.074 108.800 0.081 0.000 2.744 107 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.211 107 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.211 107 G C 0.943 175.977 174.900 0.224 0.000 1.143 107 G CA 0.449 45.629 45.100 0.134 0.000 0.788 107 G HN 0.347 nan 8.290 nan 0.000 0.534 108 D N -0.238 120.235 120.400 0.121 0.000 2.369 108 D HA 0.027 4.664 4.640 -0.005 0.000 0.211 108 D C 1.703 177.920 176.300 -0.139 0.000 1.077 108 D CA -0.201 53.813 54.000 0.023 0.000 0.842 108 D CB 0.134 40.909 40.800 -0.042 0.000 0.947 108 D HN 0.211 nan 8.370 nan 0.000 0.509 109 D N 0.785 121.197 120.400 0.019 0.000 2.158 109 D HA -0.164 4.473 4.640 -0.005 0.000 0.197 109 D C 1.703 177.984 176.300 -0.032 0.000 0.995 109 D CA 0.841 54.839 54.000 -0.004 0.000 0.846 109 D CB -0.036 40.797 40.800 0.055 0.000 0.941 109 D HN 0.428 nan 8.370 nan 0.000 0.456 110 W N 1.984 123.282 121.300 -0.002 0.000 2.538 110 W HA -0.080 4.577 4.660 -0.005 0.000 0.254 110 W C 1.008 177.526 176.519 -0.002 0.000 1.249 110 W CA 0.615 57.958 57.345 -0.003 0.000 1.253 110 W CB -0.564 28.893 29.460 -0.004 0.000 1.130 110 W HN 0.094 nan 8.180 nan 0.000 0.618 111 K N 0.051 119.871 120.400 -0.967 0.000 2.438 111 K HA 0.521 4.838 4.320 -0.005 0.000 0.205 111 K C 1.294 177.633 176.600 -0.435 0.000 1.033 111 K CA 0.439 56.179 56.287 -0.911 0.000 1.089 111 K CB 0.167 31.733 32.500 -1.558 0.000 0.857 111 K HN -0.068 nan 8.250 nan 0.000 0.522 112 A N 1.100 123.747 122.820 -0.288 0.000 2.251 112 A HA 0.118 4.435 4.320 -0.005 0.000 0.209 112 A C 0.058 177.590 177.584 -0.086 0.000 1.187 112 A CA 0.198 52.136 52.037 -0.165 0.000 0.823 112 A CB -0.015 18.910 19.000 -0.126 0.000 0.846 112 A HN 0.249 nan 8.150 nan 0.000 0.486 113 T N 0.640 115.154 114.554 -0.067 0.000 2.847 113 T HA 0.472 4.819 4.350 -0.005 0.000 0.291 113 T C -0.336 174.366 174.700 0.003 0.000 0.998 113 T CA -0.510 61.581 62.100 -0.015 0.000 0.967 113 T CB 1.428 70.291 68.868 -0.008 0.000 0.954 113 T HN 0.354 nan 8.240 nan 0.000 0.441 114 R N 1.310 121.844 120.500 0.056 0.000 2.598 114 R HA 0.827 5.164 4.340 -0.005 0.000 0.279 114 R C -0.895 175.449 176.300 0.073 0.000 0.984 114 R CA -0.873 55.285 56.100 0.096 0.000 0.999 114 R CB 2.090 32.498 30.300 0.180 0.000 1.114 114 R HN 0.425 nan 8.270 nan 0.000 0.493 115 V N 0.807 120.636 119.914 -0.142 0.000 2.962 115 V HA 0.934 5.051 4.120 -0.005 0.000 0.313 115 V C -0.665 174.798 176.094 -1.052 0.000 1.099 115 V CA -0.145 61.856 62.300 -0.499 0.000 0.971 115 V CB 1.992 33.633 31.823 -0.302 0.000 1.028 115 V HN 0.944 nan 8.190 nan 0.000 0.430 116 G N 4.596 112.266 108.800 -1.884 0.000 2.489 116 G HA2 0.583 4.540 3.960 -0.005 0.000 0.305 116 G HA3 0.583 4.540 3.960 -0.005 0.000 0.305 116 G C -1.607 172.499 174.900 -1.323 0.000 1.311 116 G CA -0.030 44.147 45.100 -1.539 0.000 0.813 116 G HN 1.354 nan 8.290 nan 0.000 0.480 117 I N -1.790 118.486 120.570 -0.490 0.000 3.067 117 I HA 0.826 4.993 4.170 -0.005 0.000 0.312 117 I C -1.097 175.218 176.117 0.331 0.000 1.073 117 I CA -1.869 59.368 61.300 -0.104 0.000 1.016 117 I CB 1.509 39.485 38.000 -0.040 0.000 1.227 117 I HN 0.668 nan 8.210 nan 0.000 0.456 118 N N 2.494 121.410 118.700 0.359 0.000 2.431 118 N HA 0.588 5.325 4.740 -0.005 0.000 0.275 118 N C -1.592 174.012 175.510 0.156 0.000 1.091 118 N CA -0.467 52.742 53.050 0.265 0.000 0.922 118 N CB 2.516 41.183 38.487 0.301 0.000 1.666 118 N HN 0.519 nan 8.380 nan 0.000 0.484 119 I N 2.553 123.135 120.570 0.020 0.000 2.339 119 I HA 0.422 4.589 4.170 -0.005 0.000 0.290 119 I C -0.976 175.125 176.117 -0.027 0.000 0.994 119 I CA -0.318 61.039 61.300 0.094 0.000 1.191 119 I CB 0.495 38.562 38.000 0.110 0.000 1.343 119 I HN 0.316 nan 8.210 nan 0.000 0.458 120 F N 3.598 123.647 119.950 0.166 0.000 2.450 120 F HA 0.700 5.223 4.527 -0.006 0.000 0.332 120 F C 0.655 176.638 175.800 0.306 0.000 1.093 120 F CA -0.623 57.480 58.000 0.172 0.000 1.003 120 F CB 2.030 41.027 39.000 -0.006 0.000 1.151 120 F HN 0.425 nan 8.300 nan 0.000 0.474 121 T N -0.445 114.480 114.554 0.617 0.000 2.906 121 T HA 0.547 4.894 4.350 -0.005 0.000 0.295 121 T C -0.408 174.540 174.700 0.414 0.000 1.075 121 T CA -1.346 61.075 62.100 0.535 0.000 1.005 121 T CB 1.494 70.528 68.868 0.277 0.000 1.136 121 T HN 0.491 nan 8.240 nan 0.000 0.498 122 R N 1.273 121.804 120.500 0.051 0.000 2.570 122 R HA 0.170 4.507 4.340 -0.005 0.000 0.277 122 R C 0.192 176.419 176.300 -0.122 0.000 1.039 122 R CA -0.548 55.373 56.100 -0.298 0.000 1.065 122 R CB 0.330 30.369 30.300 -0.435 0.000 0.964 122 R HN 0.598 nan 8.270 nan 0.000 0.428 123 L N 5.039 126.164 121.223 -0.163 0.000 2.534 123 L HA -0.024 4.313 4.340 -0.005 0.000 0.271 123 L C 0.362 177.183 176.870 -0.082 0.000 1.178 123 L CA -0.009 54.783 54.840 -0.081 0.000 0.907 123 L CB 0.297 42.300 42.059 -0.094 0.000 1.164 123 L HN 0.536 nan 8.230 nan 0.000 0.482 124 L N 6.395 127.593 121.223 -0.042 0.000 3.359 124 L HA -0.049 4.288 4.340 -0.005 0.000 0.303 124 L C 0.261 177.101 176.870 -0.049 0.000 1.333 124 L CA 0.176 54.992 54.840 -0.040 0.000 1.193 124 L CB -1.619 40.428 42.059 -0.019 0.000 1.490 124 L HN 0.737 nan 8.230 nan 0.000 0.419 125 T N 0.000 114.512 114.554 -0.070 0.000 3.816 125 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 125 T CA 0.000 62.058 62.100 -0.070 0.000 1.349 125 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 125 T HN 0.000 nan 8.240 nan 0.000 0.658