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 1ilu_1_E DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMS FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.547 177.584 -0.061 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 2 E N -0.678 119.484 120.200 -0.062 0.000 2.316 2 E HA 0.170 nan 4.350 nan 0.000 0.275 2 E C 0.793 177.332 176.600 -0.101 0.000 1.029 2 E CA -0.012 56.360 56.400 -0.045 0.000 0.871 2 E CB 0.763 30.440 29.700 -0.037 0.000 1.022 2 E HN 0.378 8.699 8.360 -0.066 0.000 0.418 3 c N 2.863 121.422 118.600 -0.068 0.000 4.301 3 c HA -0.340 nan 4.570 nan 0.000 0.284 3 c C -1.358 172.361 174.090 -0.618 0.000 1.517 3 c CA 0.263 56.491 56.329 -0.168 0.000 1.925 3 c CB -2.505 39.931 42.510 -0.123 0.000 1.531 3 c HN 1.012 9.258 8.230 0.027 0.000 0.756 4 S N -2.896 112.444 115.700 -0.600 0.000 2.556 4 S HA 0.702 nan 4.470 nan 0.000 0.271 4 S C -1.646 172.644 174.600 -0.518 0.000 1.135 4 S CA -1.121 56.622 58.200 -0.762 0.000 0.858 4 S CB 3.576 66.505 63.200 -0.452 0.000 1.114 4 S HN -0.881 7.143 8.310 -0.344 0.080 0.468 5 V N 0.645 120.271 119.914 -0.480 0.000 2.760 5 V HA 0.299 nan 4.120 nan 0.000 0.309 5 V C -2.490 173.462 176.094 -0.236 0.000 1.077 5 V CA -1.417 60.750 62.300 -0.221 0.000 0.910 5 V CB 4.116 35.926 31.823 -0.023 0.000 1.008 5 V HN 0.723 8.541 8.190 -0.620 0.000 0.424 6 D N 7.729 128.032 120.400 -0.162 0.000 2.233 6 D HA 0.721 nan 4.640 nan 0.000 0.240 6 D C -1.417 174.806 176.300 -0.128 0.000 1.074 6 D CA 0.302 54.215 54.000 -0.145 0.000 0.838 6 D CB 1.724 42.464 40.800 -0.099 0.000 1.124 6 D HN 0.073 8.371 8.370 -0.121 0.000 0.475 7 I N 4.209 124.685 120.570 -0.156 0.000 2.647 7 I HA 0.427 nan 4.170 nan 0.000 0.295 7 I C -2.777 173.299 176.117 -0.069 0.000 1.078 7 I CA -2.090 59.115 61.300 -0.160 0.000 1.048 7 I CB 3.510 41.306 38.000 -0.339 0.000 1.239 7 I HN 0.391 8.503 8.210 -0.163 0.000 0.421 8 Q N 6.209 126.027 119.800 0.029 0.000 2.333 8 Q HA 0.599 nan 4.340 nan 0.000 0.267 8 Q C -1.097 175.039 176.000 0.227 0.000 1.012 8 Q CA -1.637 54.227 55.803 0.103 0.000 0.824 8 Q CB 3.321 32.102 28.738 0.071 0.000 1.290 8 Q HN 0.350 8.988 8.270 0.034 -0.348 0.449 9 G N 2.500 111.407 108.800 0.178 0.000 2.533 9 G HA2 0.425 nan 3.960 nan 0.000 0.310 9 G HA3 0.425 nan 3.960 nan 0.000 0.310 9 G C -1.658 173.119 174.900 -0.205 0.000 1.266 9 G CA -0.866 44.199 45.100 -0.060 0.000 0.967 9 G HN -0.033 8.341 8.290 0.140 0.000 0.493 10 N N 3.638 122.246 118.700 -0.153 0.000 2.593 10 N HA 0.105 nan 4.740 nan 0.000 0.304 10 N C 0.094 175.645 175.510 0.068 0.000 1.296 10 N CA -1.732 51.301 53.050 -0.027 0.000 0.950 10 N CB 1.619 40.112 38.487 0.009 0.000 1.127 10 N HN -0.131 8.135 8.380 -0.189 0.000 0.587 11 D N -3.049 117.417 120.400 0.109 0.000 2.340 11 D HA 0.024 nan 4.640 nan 0.000 0.220 11 D C 0.411 176.724 176.300 0.021 0.000 1.039 11 D CA 2.250 56.313 54.000 0.104 0.000 0.866 11 D CB -0.558 40.298 40.800 0.093 0.000 0.913 11 D HN 0.363 8.790 8.370 0.095 0.000 0.523 12 Q N -1.358 118.434 119.800 -0.014 0.000 2.220 12 Q HA 0.110 nan 4.340 nan 0.000 0.205 12 Q C -0.750 175.184 176.000 -0.110 0.000 0.865 12 Q CA -1.289 54.486 55.803 -0.048 0.000 0.960 12 Q CB -0.267 28.452 28.738 -0.033 0.000 1.097 12 Q HN -0.268 8.232 8.270 -0.009 -0.235 0.493 13 M N -4.705 114.804 119.600 -0.152 0.000 2.516 13 M HA -0.543 nan 4.480 nan 0.000 0.183 13 M C -1.348 174.746 176.300 -0.344 0.000 0.928 13 M CA 1.186 56.296 55.300 -0.316 0.000 0.573 13 M CB -2.306 30.013 32.600 -0.468 0.000 1.126 13 M HN -0.576 7.575 8.290 -0.078 0.092 0.859 14 Q N -2.695 116.925 119.800 -0.299 0.000 2.356 14 Q HA 0.367 nan 4.340 nan 0.000 0.270 14 Q C -1.481 174.405 176.000 -0.191 0.000 1.058 14 Q CA -1.510 54.168 55.803 -0.207 0.000 0.802 14 Q CB 3.450 32.137 28.738 -0.086 0.000 1.303 14 Q HN -0.548 7.812 8.270 -0.256 -0.244 0.444 15 F N 1.852 121.737 119.950 -0.108 0.000 2.379 15 F HA 0.270 nan 4.527 nan 0.000 0.332 15 F C 0.518 176.303 175.800 -0.026 0.000 1.096 15 F CA -1.800 56.160 58.000 -0.066 0.000 1.105 15 F CB 1.168 40.170 39.000 0.004 0.000 1.189 15 F HN 0.309 8.602 8.300 -0.011 0.000 0.515 16 N N -0.459 118.363 118.700 0.203 0.000 2.571 16 N HA -0.183 nan 4.740 nan 0.000 0.189 16 N C -0.777 174.786 175.510 0.089 0.000 1.154 16 N CA 0.759 53.871 53.050 0.103 0.000 0.907 16 N CB 0.209 38.732 38.487 0.061 0.000 0.977 16 N HN 0.134 8.645 8.380 0.219 0.000 0.449 17 T N -1.756 112.866 114.554 0.113 0.000 2.956 17 T HA 0.149 nan 4.350 nan 0.000 0.312 17 T C -1.555 173.226 174.700 0.136 0.000 1.151 17 T CA -0.253 61.902 62.100 0.091 0.000 1.024 17 T CB 1.186 70.085 68.868 0.052 0.000 1.140 17 T HN -0.454 7.824 8.240 0.168 0.063 0.473 18 N N 3.242 122.014 118.700 0.119 0.000 2.291 18 N HA 0.113 nan 4.740 nan 0.000 0.244 18 N C -2.134 173.444 175.510 0.113 0.000 1.216 18 N CA -0.039 53.092 53.050 0.135 0.000 0.879 18 N CB 0.946 39.501 38.487 0.112 0.000 1.167 18 N HN 0.273 8.709 8.380 0.093 0.000 0.515 19 A N -0.153 122.730 122.820 0.104 0.000 2.491 19 A HA 0.458 nan 4.320 nan 0.000 0.293 19 A C -2.828 174.814 177.584 0.097 0.000 1.047 19 A CA 0.637 52.731 52.037 0.094 0.000 0.735 19 A CB 2.280 21.322 19.000 0.070 0.000 1.281 19 A HN -0.647 7.505 8.150 0.101 0.059 0.398 20 I N 2.966 123.601 120.570 0.107 0.000 2.509 20 I HA 0.216 nan 4.170 nan 0.000 0.293 20 I C -1.396 174.748 176.117 0.045 0.000 1.020 20 I CA -0.879 60.484 61.300 0.106 0.000 1.088 20 I CB 3.855 41.957 38.000 0.170 0.000 1.267 20 I HN 0.452 8.728 8.210 0.110 0.000 0.430 21 T N 6.600 121.172 114.554 0.030 0.000 2.791 21 T HA 0.397 nan 4.350 nan 0.000 0.288 21 T C -0.729 173.929 174.700 -0.070 0.000 0.999 21 T CA -0.821 61.274 62.100 -0.008 0.000 0.952 21 T CB 0.522 69.406 68.868 0.026 0.000 0.938 21 T HN 0.163 8.446 8.240 0.073 0.000 0.444 22 V N 7.893 127.698 119.914 -0.183 0.000 2.406 22 V HA 0.092 nan 4.120 nan 0.000 0.272 22 V C -1.278 174.771 176.094 -0.075 0.000 1.043 22 V CA -0.798 61.325 62.300 -0.295 0.000 0.915 22 V CB 0.964 32.524 31.823 -0.438 0.000 0.988 22 V HN 1.030 9.034 8.190 -0.131 0.108 0.466 23 D N 5.599 126.004 120.400 0.008 0.000 2.264 23 D HA 0.137 nan 4.640 nan 0.000 0.250 23 D C 0.974 177.288 176.300 0.023 0.000 1.113 23 D CA -1.056 52.961 54.000 0.028 0.000 0.871 23 D CB 1.522 42.353 40.800 0.053 0.000 1.167 23 D HN 0.250 8.660 8.370 0.066 0.000 0.447 24 K N 5.547 125.957 120.400 0.017 0.000 2.152 24 K HA -0.277 nan 4.320 nan 0.000 0.206 24 K C 0.971 177.581 176.600 0.017 0.000 1.048 24 K CA 2.687 58.984 56.287 0.017 0.000 0.933 24 K CB -0.115 32.396 32.500 0.018 0.000 0.721 24 K HN 0.450 8.710 8.250 0.016 0.000 0.447 25 S N -2.801 112.910 115.700 0.018 0.000 2.595 25 S HA -0.069 nan 4.470 nan 0.000 0.235 25 S C -0.085 174.522 174.600 0.012 0.000 0.974 25 S CA 1.317 59.525 58.200 0.013 0.000 0.942 25 S CB 0.003 63.210 63.200 0.012 0.000 0.766 25 S HN -0.641 7.850 8.310 0.020 -0.169 0.536 26 c N 0.804 119.416 118.600 0.020 0.000 2.358 26 c HA 0.143 nan 4.570 nan 0.000 0.342 26 c C 0.137 174.230 174.090 0.005 0.000 1.234 26 c CA 0.065 56.402 56.329 0.014 0.000 1.969 26 c CB 1.843 44.384 42.510 0.052 0.000 2.346 26 c HN -0.475 7.675 8.230 0.027 0.096 0.525 27 K N 1.074 121.466 120.400 -0.012 0.000 2.166 27 K HA -0.006 nan 4.320 nan 0.000 0.201 27 K C -0.631 175.954 176.600 -0.024 0.000 1.052 27 K CA 1.884 58.163 56.287 -0.013 0.000 0.969 27 K CB 0.515 33.006 32.500 -0.016 0.000 0.761 27 K HN 0.314 8.551 8.250 -0.021 0.000 0.459 28 Q N -3.154 116.613 119.800 -0.056 0.000 2.389 28 Q HA 0.409 nan 4.340 nan 0.000 0.277 28 Q C -1.615 174.286 176.000 -0.167 0.000 1.082 28 Q CA -1.485 54.251 55.803 -0.110 0.000 0.810 28 Q CB 3.707 32.381 28.738 -0.107 0.000 1.374 28 Q HN -0.706 7.530 8.270 -0.057 0.000 0.422 29 F N 3.479 123.093 119.950 -0.560 0.000 2.480 29 F HA 0.593 nan 4.527 nan 0.000 0.329 29 F C -2.217 173.150 175.800 -0.721 0.000 1.091 29 F CA -1.147 56.462 58.000 -0.651 0.000 0.972 29 F CB 4.102 42.604 39.000 -0.829 0.000 1.150 29 F HN 0.881 8.890 8.300 -0.485 0.000 0.467 30 T N 7.846 121.821 114.554 -0.965 0.000 2.824 30 T HA 0.563 nan 4.350 nan 0.000 0.282 30 T C -1.973 172.320 174.700 -0.677 0.000 0.993 30 T CA -0.543 61.186 62.100 -0.618 0.000 0.967 30 T CB 1.707 70.320 68.868 -0.425 0.000 0.960 30 T HN 0.306 7.751 8.240 -1.326 0.000 0.441 31 V N 5.556 125.203 119.914 -0.445 0.000 2.483 31 V HA 0.567 nan 4.120 nan 0.000 0.295 31 V C -1.604 174.264 176.094 -0.377 0.000 1.035 31 V CA -1.523 60.472 62.300 -0.509 0.000 0.896 31 V CB 1.967 33.267 31.823 -0.872 0.000 0.986 31 V HN 0.876 8.885 8.190 -0.301 0.000 0.447 32 N N 5.562 124.070 118.700 -0.321 0.000 2.483 32 N HA 0.674 nan 4.740 nan 0.000 0.267 32 N C -2.421 172.985 175.510 -0.173 0.000 0.998 32 N CA -0.651 52.276 53.050 -0.205 0.000 0.918 32 N CB 2.558 40.945 38.487 -0.166 0.000 1.215 32 N HN 0.462 8.637 8.380 -0.342 0.000 0.500 33 L N 4.998 126.154 121.223 -0.111 0.000 2.325 33 L HA 0.711 nan 4.340 nan 0.000 0.279 33 L C -2.262 174.629 176.870 0.035 0.000 1.054 33 L CA -1.739 53.080 54.840 -0.035 0.000 0.804 33 L CB 2.731 44.813 42.059 0.039 0.000 1.200 33 L HN 0.893 9.068 8.230 -0.091 0.000 0.436 34 S N 4.836 120.578 115.700 0.069 0.000 2.570 34 S HA 0.680 nan 4.470 nan 0.000 0.286 34 S C -1.949 172.761 174.600 0.183 0.000 1.099 34 S CA -1.448 56.815 58.200 0.104 0.000 0.913 34 S CB 2.840 66.078 63.200 0.063 0.000 1.085 34 S HN 0.200 8.546 8.310 0.061 0.000 0.480 35 H N 2.251 121.380 119.070 0.098 0.000 2.791 35 H HA 0.565 nan 4.556 nan 0.000 0.272 35 H C -2.548 172.826 175.328 0.075 0.000 1.188 35 H CA -3.006 53.114 56.048 0.121 0.000 1.436 35 H CB 1.839 31.671 29.762 0.117 0.000 1.467 35 H HN 0.404 8.821 8.280 0.227 0.000 0.500 36 P HA 0.035 nan 4.420 nan 0.000 0.271 36 P C -0.783 176.673 177.300 0.260 0.000 1.218 36 P CA 0.162 63.376 63.100 0.190 0.000 0.780 36 P CB 0.797 32.568 31.700 0.118 0.000 0.901 37 G N 0.307 109.188 108.800 0.135 0.000 2.346 37 G HA2 -0.180 nan 3.960 nan 0.000 0.294 37 G HA3 -0.180 nan 3.960 nan 0.000 0.294 37 G C -1.919 172.991 174.900 0.017 0.000 1.294 37 G CA -0.073 45.087 45.100 0.101 0.000 0.962 37 G HN -0.264 8.078 8.290 0.088 0.000 0.508 38 N N -1.148 117.550 118.700 -0.004 0.000 2.471 38 N HA 0.180 nan 4.740 nan 0.000 0.270 38 N C -1.505 173.981 175.510 -0.040 0.000 1.490 38 N CA 0.293 53.328 53.050 -0.026 0.000 0.850 38 N CB 2.031 40.514 38.487 -0.006 0.000 1.411 38 N HN -0.037 8.710 8.380 0.017 -0.357 0.488 39 L N 0.745 121.925 121.223 -0.072 0.000 2.386 39 L HA 0.611 nan 4.340 nan 0.000 0.271 39 L C -2.321 174.467 176.870 -0.136 0.000 0.993 39 L CA -3.055 51.742 54.840 -0.071 0.000 0.819 39 L CB 2.895 44.932 42.059 -0.038 0.000 1.294 39 L HN -0.487 7.678 8.230 -0.108 0.000 0.414 40 P HA -0.005 nan 4.420 nan 0.000 0.272 40 P C 0.222 177.463 177.300 -0.097 0.000 1.248 40 P CA -0.682 62.368 63.100 -0.085 0.000 0.799 40 P CB 0.781 32.466 31.700 -0.025 0.000 0.997 41 K N 0.261 120.631 120.400 -0.050 0.000 2.057 41 K HA -0.353 nan 4.320 nan 0.000 0.206 41 K C 1.399 178.079 176.600 0.132 0.000 1.050 41 K CA 3.923 60.215 56.287 0.008 0.000 0.935 41 K CB -0.225 32.307 32.500 0.055 0.000 0.715 41 K HN 0.663 8.893 8.250 -0.034 0.000 0.439 42 N N -5.587 113.214 118.700 0.167 0.000 2.550 42 N HA -0.134 nan 4.740 nan 0.000 0.186 42 N C 0.891 176.600 175.510 0.332 0.000 1.110 42 N CA 2.138 55.365 53.050 0.295 0.000 0.912 42 N CB -0.774 37.816 38.487 0.172 0.000 0.968 42 N HN 0.071 8.510 8.380 0.099 0.000 0.448 43 V N -2.352 117.643 119.914 0.135 0.000 2.908 43 V HA 0.124 nan 4.120 nan 0.000 0.240 43 V C 0.126 176.129 176.094 -0.152 0.000 1.117 43 V CA 1.842 64.197 62.300 0.091 0.000 1.133 43 V CB 1.133 32.979 31.823 0.038 0.000 0.857 43 V HN -0.799 7.264 8.190 0.048 0.156 0.478 44 M N -1.973 117.434 119.600 -0.320 0.000 3.017 44 M HA 0.309 nan 4.480 nan 0.000 0.423 44 M C -1.231 174.705 176.300 -0.607 0.000 1.395 44 M CA -2.143 52.890 55.300 -0.445 0.000 0.816 44 M CB 1.155 33.672 32.600 -0.140 0.000 1.440 44 M HN 0.277 8.439 8.290 -0.213 0.000 0.506 45 G N 0.080 108.443 108.800 -0.729 0.000 2.491 45 G HA2 -0.001 nan 3.960 nan 0.000 0.242 45 G HA3 -0.001 nan 3.960 nan 0.000 0.242 45 G C -0.769 173.920 174.900 -0.352 0.000 1.266 45 G CA 0.066 44.982 45.100 -0.307 0.000 0.844 45 G HN -0.304 7.437 8.290 -0.915 0.000 0.571 46 H N 2.497 121.687 119.070 0.200 0.000 2.717 46 H HA 0.342 nan 4.556 nan 0.000 0.366 46 H C -1.397 174.096 175.328 0.275 0.000 1.132 46 H CA -1.658 54.504 56.048 0.190 0.000 1.180 46 H CB 4.032 33.840 29.762 0.078 0.000 1.678 46 H HN 0.191 8.589 8.280 0.198 0.000 0.537 47 N N 0.747 119.716 118.700 0.449 0.000 2.405 47 N HA 0.381 nan 4.740 nan 0.000 0.285 47 N C -1.809 174.004 175.510 0.505 0.000 1.262 47 N CA -1.787 51.508 53.050 0.409 0.000 0.773 47 N CB 2.749 41.428 38.487 0.321 0.000 1.490 47 N HN -0.241 8.410 8.380 0.452 0.000 0.486 48 W N 0.438 121.864 121.300 0.210 0.000 2.532 48 W HA 0.331 nan 4.660 nan 0.000 0.321 48 W C -2.329 174.168 176.519 -0.035 0.000 1.037 48 W CA -0.990 56.422 57.345 0.112 0.000 1.220 48 W CB 2.585 32.045 29.460 0.000 0.000 1.361 48 W HN 0.074 8.554 8.180 0.501 0.000 0.468 49 V N 7.732 127.313 119.914 -0.555 0.000 2.864 49 V HA 0.813 nan 4.120 nan 0.000 0.314 49 V C -2.391 172.913 176.094 -1.318 0.000 1.073 49 V CA -2.055 59.805 62.300 -0.734 0.000 0.956 49 V CB 3.617 34.993 31.823 -0.745 0.000 1.023 49 V HN 0.955 8.677 8.190 -0.779 0.000 0.435 50 L N 3.616 124.307 121.223 -0.887 0.000 2.386 50 L HA 0.864 nan 4.340 nan 0.000 0.271 50 L C -2.399 174.311 176.870 -0.266 0.000 0.993 50 L CA -1.381 53.033 54.840 -0.710 0.000 0.819 50 L CB 3.850 45.465 42.059 -0.739 0.000 1.294 50 L HN 0.400 8.302 8.230 -0.547 0.000 0.414 51 S N 3.037 118.738 115.700 0.001 0.000 2.661 51 S HA 0.551 nan 4.470 nan 0.000 0.268 51 S C -1.645 173.112 174.600 0.261 0.000 1.162 51 S CA -1.090 57.203 58.200 0.155 0.000 0.817 51 S CB 2.471 65.808 63.200 0.228 0.000 1.141 51 S HN 0.140 8.474 8.310 0.040 0.000 0.477 52 T N -5.103 109.573 114.554 0.203 0.000 2.860 52 T HA 0.211 nan 4.350 nan 0.000 0.299 52 T C 1.625 176.328 174.700 0.005 0.000 1.045 52 T CA -0.817 61.313 62.100 0.050 0.000 1.071 52 T CB 0.594 69.444 68.868 -0.031 0.000 0.985 52 T HN 0.452 8.791 8.240 0.165 0.000 0.537 53 A N 3.281 126.056 122.820 -0.075 0.000 1.940 53 A HA -0.349 nan 4.320 nan 0.000 0.219 53 A C 0.792 178.333 177.584 -0.072 0.000 1.176 53 A CA 3.132 55.129 52.037 -0.066 0.000 0.631 53 A CB -0.744 18.204 19.000 -0.086 0.000 0.814 53 A HN 0.678 8.729 8.150 -0.165 0.000 0.446 54 A N -4.141 118.637 122.820 -0.070 0.000 2.024 54 A HA -0.186 nan 4.320 nan 0.000 0.220 54 A C 1.072 178.627 177.584 -0.048 0.000 1.164 54 A CA 2.427 54.429 52.037 -0.058 0.000 0.643 54 A CB -0.564 18.406 19.000 -0.051 0.000 0.806 54 A HN 0.264 8.359 8.150 -0.085 0.005 0.451 55 D N -2.394 117.988 120.400 -0.031 0.000 2.366 55 D HA 0.173 nan 4.640 nan 0.000 0.205 55 D C 1.470 177.738 176.300 -0.054 0.000 1.022 55 D CA 1.207 55.195 54.000 -0.019 0.000 0.868 55 D CB 0.697 41.514 40.800 0.027 0.000 0.953 55 D HN -0.509 7.699 8.370 -0.019 0.151 0.514 56 M N 1.194 120.721 119.600 -0.122 0.000 2.089 56 M HA -0.574 nan 4.480 nan 0.000 0.257 56 M C 1.200 177.266 176.300 -0.391 0.000 1.071 56 M CA 4.397 59.465 55.300 -0.387 0.000 1.096 56 M CB -0.033 32.239 32.600 -0.545 0.000 1.330 56 M HN -0.688 7.548 8.290 -0.091 0.000 0.403 57 Q N -1.973 117.680 119.800 -0.246 0.000 2.170 57 Q HA -0.263 nan 4.340 nan 0.000 0.203 57 Q C 2.363 178.292 176.000 -0.117 0.000 0.976 57 Q CA 2.942 58.635 55.803 -0.183 0.000 0.858 57 Q CB -0.858 27.803 28.738 -0.128 0.000 0.907 57 Q HN 0.435 8.586 8.270 -0.198 0.000 0.433 58 G N -1.106 107.645 108.800 -0.082 0.000 2.394 58 G HA2 -0.259 nan 3.960 nan 0.000 0.215 58 G HA3 -0.259 nan 3.960 nan 0.000 0.215 58 G C 1.115 176.004 174.900 -0.019 0.000 1.165 58 G CA 1.889 46.964 45.100 -0.041 0.000 0.784 58 G HN -0.412 7.828 8.290 -0.085 0.000 0.535 59 V N 2.950 122.863 119.914 -0.002 0.000 2.407 59 V HA -0.373 nan 4.120 nan 0.000 0.248 59 V C 2.200 178.339 176.094 0.074 0.000 1.055 59 V CA 3.935 66.279 62.300 0.072 0.000 1.049 59 V CB -0.737 31.209 31.823 0.206 0.000 0.662 59 V HN -0.304 7.871 8.190 -0.025 0.000 0.455 60 V N -0.845 119.063 119.914 -0.010 0.000 2.261 60 V HA -0.481 nan 4.120 nan 0.000 0.246 60 V C 1.817 177.909 176.094 -0.004 0.000 1.047 60 V CA 5.162 67.460 62.300 -0.003 0.000 1.015 60 V CB -1.091 30.664 31.823 -0.114 0.000 0.642 60 V HN 0.409 8.529 8.190 -0.116 0.000 0.446 61 T N 2.022 116.560 114.554 -0.027 0.000 2.684 61 T HA -0.373 nan 4.350 nan 0.000 0.267 61 T C 1.786 176.487 174.700 0.002 0.000 1.036 61 T CA 5.012 67.101 62.100 -0.019 0.000 1.148 61 T CB -0.712 68.139 68.868 -0.028 0.000 0.863 61 T HN 0.080 8.291 8.240 -0.048 0.000 0.436 62 D N 0.707 121.112 120.400 0.009 0.000 2.219 62 D HA -0.156 nan 4.640 nan 0.000 0.205 62 D C 2.264 178.584 176.300 0.033 0.000 0.970 62 D CA 2.744 56.754 54.000 0.016 0.000 0.851 62 D CB -0.609 40.198 40.800 0.012 0.000 0.943 62 D HN -0.108 8.264 8.370 0.003 0.000 0.488 63 G N -1.044 107.790 108.800 0.056 0.000 2.402 63 G HA2 -0.254 nan 3.960 nan 0.000 0.216 63 G HA3 -0.254 nan 3.960 nan 0.000 0.216 63 G C 1.387 176.390 174.900 0.171 0.000 1.162 63 G CA 1.321 46.480 45.100 0.098 0.000 0.777 63 G HN -0.101 8.107 8.290 0.052 0.113 0.539 64 M N 3.070 122.734 119.600 0.108 0.000 2.082 64 M HA -0.358 nan 4.480 nan 0.000 0.258 64 M C 1.682 178.080 176.300 0.163 0.000 1.069 64 M CA 3.412 58.771 55.300 0.098 0.000 1.102 64 M CB 0.123 32.711 32.600 -0.022 0.000 1.336 64 M HN -0.123 8.199 8.290 0.054 0.000 0.404 65 A N -4.170 118.694 122.820 0.074 0.000 2.238 65 A HA 0.015 nan 4.320 nan 0.000 0.208 65 A C 0.637 178.225 177.584 0.007 0.000 1.177 65 A CA 1.118 53.177 52.037 0.037 0.000 0.804 65 A CB -0.907 18.101 19.000 0.013 0.000 0.823 65 A HN -0.304 7.877 8.150 0.052 0.000 0.482 66 S N -2.403 113.298 115.700 0.002 0.000 2.501 66 S HA -0.024 nan 4.470 nan 0.000 0.220 66 S C -0.350 174.148 174.600 -0.169 0.000 0.997 66 S CA 0.597 58.760 58.200 -0.062 0.000 0.919 66 S CB 0.569 63.739 63.200 -0.050 0.000 0.778 66 S HN -0.466 7.701 8.310 0.051 0.174 0.523 67 G N -1.088 107.546 108.800 -0.277 0.000 2.795 67 G HA2 -0.319 nan 3.960 nan 0.000 0.664 67 G HA3 -0.319 nan 3.960 nan 0.000 0.664 67 G C -0.371 173.872 174.900 -1.095 0.000 1.381 67 G CA -0.534 44.216 45.100 -0.583 0.000 0.853 67 G HN -0.845 7.358 8.290 -0.106 0.023 0.545 68 L N 1.589 122.184 121.223 -1.046 0.000 2.042 68 L HA -0.279 nan 4.340 nan 0.000 0.210 68 L C 1.016 177.657 176.870 -0.382 0.000 1.076 68 L CA 2.899 57.276 54.840 -0.771 0.000 0.749 68 L CB -0.160 41.725 42.059 -0.290 0.000 0.893 68 L HN 0.561 8.371 8.230 -0.700 0.000 0.432 69 D N -3.358 116.882 120.400 -0.267 0.000 2.221 69 D HA -0.312 nan 4.640 nan 0.000 0.204 69 D C 0.449 176.666 176.300 -0.138 0.000 0.982 69 D CA 2.406 56.316 54.000 -0.151 0.000 0.857 69 D CB -0.857 39.875 40.800 -0.113 0.000 0.934 69 D HN 0.213 8.420 8.370 -0.272 0.000 0.475 70 K N -1.819 118.466 120.400 -0.192 0.000 2.437 70 K HA 0.207 nan 4.320 nan 0.000 0.205 70 K C -1.181 175.345 176.600 -0.123 0.000 1.026 70 K CA -1.725 54.483 56.287 -0.132 0.000 1.153 70 K CB -0.336 32.093 32.500 -0.118 0.000 0.863 70 K HN -0.694 7.265 8.250 -0.278 0.124 0.502 71 D N -1.692 118.621 120.400 -0.145 0.000 2.837 71 D HA -0.404 nan 4.640 nan 0.000 0.230 71 D C -0.739 175.596 176.300 0.059 0.000 1.152 71 D CA 1.540 55.525 54.000 -0.026 0.000 0.736 71 D CB -1.758 39.077 40.800 0.059 0.000 1.084 71 D HN 0.075 8.137 8.370 -0.193 0.192 0.429 72 Y N -7.746 112.529 120.300 -0.042 0.000 3.168 72 Y HA -0.528 nan 4.550 nan 0.000 0.207 72 Y C -1.611 174.265 175.900 -0.041 0.000 1.280 72 Y CA 1.586 59.647 58.100 -0.066 0.000 1.235 72 Y CB -2.467 35.930 38.460 -0.104 0.000 1.370 72 Y HN 0.054 8.009 8.280 -0.489 0.031 0.537 73 L N -2.851 118.387 121.223 0.024 0.000 2.482 73 L HA 0.153 nan 4.340 nan 0.000 0.263 73 L C -1.311 175.532 176.870 -0.046 0.000 0.957 73 L CA -1.395 53.430 54.840 -0.025 0.000 0.836 73 L CB 4.559 46.537 42.059 -0.135 0.000 1.324 73 L HN -0.752 7.454 8.230 -0.040 0.000 0.406 74 K N 4.649 125.031 120.400 -0.031 0.000 2.379 74 K HA 0.167 nan 4.320 nan 0.000 0.284 74 K C -1.785 174.792 176.600 -0.039 0.000 1.044 74 K CA -2.252 54.019 56.287 -0.027 0.000 0.974 74 K CB 0.493 32.987 32.500 -0.009 0.000 0.962 74 K HN 0.344 8.584 8.250 -0.016 0.000 0.474 75 P HA -0.066 nan 4.420 nan 0.000 0.267 75 P C -0.959 176.337 177.300 -0.006 0.000 1.209 75 P CA 0.781 63.870 63.100 -0.019 0.000 0.763 75 P CB 0.081 31.773 31.700 -0.014 0.000 0.816 76 D N 0.481 120.884 120.400 0.006 0.000 2.708 76 D HA -0.363 nan 4.640 nan 0.000 0.236 76 D C -0.869 175.439 176.300 0.014 0.000 1.146 76 D CA 1.245 55.256 54.000 0.019 0.000 0.662 76 D CB -0.641 40.171 40.800 0.020 0.000 1.059 76 D HN 0.158 8.533 8.370 0.008 0.000 0.428 77 D N -0.137 120.266 120.400 0.005 0.000 2.349 77 D HA -0.046 nan 4.640 nan 0.000 0.266 77 D C 1.465 177.779 176.300 0.023 0.000 1.293 77 D CA 0.342 54.347 54.000 0.008 0.000 0.926 77 D CB 0.523 41.321 40.800 -0.003 0.000 1.090 77 D HN -0.548 7.790 8.370 -0.009 0.026 0.502 78 S N 6.709 122.424 115.700 0.024 0.000 2.469 78 S HA -0.186 nan 4.470 nan 0.000 0.238 78 S C 1.156 175.777 174.600 0.035 0.000 0.998 78 S CA 2.583 60.801 58.200 0.030 0.000 0.957 78 S CB -0.113 63.102 63.200 0.026 0.000 0.764 78 S HN 0.129 8.451 8.310 0.020 0.000 0.514 79 R N -0.113 120.409 120.500 0.036 0.000 2.236 79 R HA -0.027 nan 4.340 nan 0.000 0.208 79 R C -0.436 175.896 176.300 0.053 0.000 1.036 79 R CA 0.410 56.538 56.100 0.047 0.000 1.001 79 R CB 0.439 30.769 30.300 0.050 0.000 0.896 79 R HN -0.620 7.743 8.270 0.032 -0.074 0.464 80 V N 0.143 120.082 119.914 0.041 0.000 2.432 80 V HA -0.055 nan 4.120 nan 0.000 0.271 80 V C 0.003 176.102 176.094 0.009 0.000 1.046 80 V CA 0.899 63.213 62.300 0.023 0.000 0.945 80 V CB 0.005 31.844 31.823 0.027 0.000 0.992 80 V HN -0.663 7.501 8.190 0.039 0.049 0.471 81 I N 5.521 126.058 120.570 -0.055 0.000 2.480 81 I HA -0.042 nan 4.170 nan 0.000 0.251 81 I C -0.928 175.102 176.117 -0.146 0.000 1.124 81 I CA 1.889 63.126 61.300 -0.105 0.000 1.444 81 I CB 0.600 38.483 38.000 -0.194 0.000 1.098 81 I HN 0.516 8.576 8.210 -0.079 0.102 0.428 82 A N -5.597 117.115 122.820 -0.180 0.000 2.608 82 A HA 0.335 nan 4.320 nan 0.000 0.292 82 A C -3.282 174.322 177.584 0.032 0.000 1.066 82 A CA -0.082 51.890 52.037 -0.109 0.000 0.676 82 A CB 2.116 20.936 19.000 -0.300 0.000 1.277 82 A HN -0.803 7.226 8.150 -0.202 0.000 0.413 83 H N -4.507 114.618 119.070 0.092 0.000 3.094 83 H HA 0.638 nan 4.556 nan 0.000 0.335 83 H C -1.009 174.434 175.328 0.191 0.000 1.254 83 H CA -0.915 55.208 56.048 0.125 0.000 1.240 83 H CB 1.758 31.531 29.762 0.018 0.000 1.936 83 H HN -0.103 8.100 8.280 -0.129 0.000 0.536 84 T N -2.809 111.930 114.554 0.308 0.000 2.867 84 T HA 0.376 nan 4.350 nan 0.000 0.286 84 T C -0.379 174.498 174.700 0.296 0.000 1.022 84 T CA -1.732 60.489 62.100 0.201 0.000 0.933 84 T CB 1.240 70.232 68.868 0.206 0.000 1.280 84 T HN 0.433 8.923 8.240 0.417 0.000 0.566 85 K N -1.823 118.707 120.400 0.217 0.000 2.399 85 K HA 0.347 nan 4.320 nan 0.000 0.247 85 K C -0.912 175.823 176.600 0.224 0.000 1.036 85 K CA -2.620 53.801 56.287 0.222 0.000 0.977 85 K CB 0.847 33.438 32.500 0.153 0.000 1.272 85 K HN -0.108 8.463 8.250 0.160 -0.226 0.501 86 L N 0.977 122.324 121.223 0.207 0.000 2.290 86 L HA 0.179 nan 4.340 nan 0.000 0.284 86 L C -0.347 176.640 176.870 0.194 0.000 1.078 86 L CA -0.431 54.551 54.840 0.237 0.000 0.815 86 L CB 0.908 43.124 42.059 0.262 0.000 1.162 86 L HN -0.391 8.195 8.230 0.177 -0.250 0.435 87 I N 1.330 122.028 120.570 0.214 0.000 2.648 87 I HA 0.686 nan 4.170 nan 0.000 0.304 87 I C -1.449 174.763 176.117 0.158 0.000 1.009 87 I CA -2.454 58.951 61.300 0.174 0.000 1.114 87 I CB 3.533 41.647 38.000 0.189 0.000 1.293 87 I HN 0.813 9.180 8.210 0.261 0.000 0.449 88 G N -0.462 108.350 108.800 0.019 0.000 2.753 88 G HA2 0.477 nan 3.960 nan 0.000 0.285 88 G HA3 0.477 nan 3.960 nan 0.000 0.285 88 G C -0.627 174.019 174.900 -0.422 0.000 1.344 88 G CA -2.165 42.814 45.100 -0.202 0.000 1.050 88 G HN -0.368 8.197 8.290 0.026 -0.260 0.532 89 S N 0.052 115.396 115.700 -0.595 0.000 2.568 89 S HA -0.196 nan 4.470 nan 0.000 0.282 89 S C 1.797 176.320 174.600 -0.129 0.000 1.338 89 S CA 2.166 60.120 58.200 -0.411 0.000 1.045 89 S CB 0.008 63.029 63.200 -0.299 0.000 0.873 89 S HN -0.442 7.568 8.310 -0.499 0.000 0.516 90 G N 6.663 115.445 108.800 -0.031 0.000 2.498 90 G HA2 -0.435 nan 3.960 nan 0.000 0.229 90 G HA3 -0.435 nan 3.960 nan 0.000 0.229 90 G C -0.808 174.109 174.900 0.027 0.000 1.156 90 G CA 0.236 45.338 45.100 0.003 0.000 0.680 90 G HN 0.733 9.027 8.290 0.006 0.000 0.512 91 E N 1.578 121.795 120.200 0.029 0.000 2.422 91 E HA -0.075 nan 4.350 nan 0.000 0.260 91 E C -1.665 174.985 176.600 0.084 0.000 1.108 91 E CA 0.431 56.862 56.400 0.052 0.000 0.943 91 E CB 0.690 30.421 29.700 0.052 0.000 0.961 91 E HN -0.537 7.713 8.360 -0.002 0.108 0.443 92 K N 0.635 121.074 120.400 0.065 0.000 2.502 92 K HA 0.487 nan 4.320 nan 0.000 0.257 92 K C -2.079 174.549 176.600 0.047 0.000 0.938 92 K CA -0.940 55.380 56.287 0.055 0.000 0.819 92 K CB 2.678 35.195 32.500 0.028 0.000 1.333 92 K HN -0.301 7.981 8.250 0.053 0.000 0.434 93 D N 3.223 123.646 120.400 0.038 0.000 2.599 93 D HA 0.334 nan 4.640 nan 0.000 0.252 93 D C -2.303 173.988 176.300 -0.014 0.000 1.232 93 D CA -0.521 53.494 54.000 0.024 0.000 0.819 93 D CB 3.454 44.289 40.800 0.058 0.000 1.401 93 D HN 0.233 8.625 8.370 0.035 0.000 0.429 94 S N -0.098 115.582 115.700 -0.032 0.000 2.599 94 S HA 0.920 nan 4.470 nan 0.000 0.287 94 S C -2.348 172.219 174.600 -0.055 0.000 1.105 94 S CA -1.448 56.706 58.200 -0.076 0.000 0.899 94 S CB 3.450 66.596 63.200 -0.090 0.000 1.100 94 S HN -0.081 8.218 8.310 -0.019 0.000 0.482 95 V N 0.493 120.368 119.914 -0.066 0.000 2.808 95 V HA 0.395 nan 4.120 nan 0.000 0.308 95 V C -2.201 173.909 176.094 0.028 0.000 1.099 95 V CA -1.167 61.142 62.300 0.015 0.000 0.920 95 V CB 4.375 36.253 31.823 0.091 0.000 1.014 95 V HN 0.594 8.707 8.190 -0.127 0.000 0.425 96 T N 9.295 123.872 114.554 0.037 0.000 2.807 96 T HA 0.866 nan 4.350 nan 0.000 0.279 96 T C -1.395 173.366 174.700 0.102 0.000 0.993 96 T CA -0.746 61.325 62.100 -0.048 0.000 0.970 96 T CB 0.528 69.343 68.868 -0.089 0.000 0.950 96 T HN -0.145 8.121 8.240 0.044 0.000 0.441 97 F N 2.246 122.220 119.950 0.041 0.000 2.599 97 F HA 0.457 nan 4.527 nan 0.000 0.311 97 F C -1.945 173.889 175.800 0.056 0.000 1.076 97 F CA -2.408 55.623 58.000 0.051 0.000 0.937 97 F CB 2.758 41.805 39.000 0.078 0.000 1.282 97 F HN 0.939 8.878 8.300 -0.601 0.000 0.460 98 D N 2.292 122.810 120.400 0.196 0.000 2.382 98 D HA -0.026 nan 4.640 nan 0.000 0.259 98 D C 1.278 177.656 176.300 0.130 0.000 1.224 98 D CA 1.097 55.156 54.000 0.099 0.000 0.894 98 D CB -0.368 40.484 40.800 0.086 0.000 1.127 98 D HN 0.151 8.669 8.370 0.246 0.000 0.487 99 V N 6.138 126.083 119.914 0.051 0.000 2.568 99 V HA -0.414 nan 4.120 nan 0.000 0.253 99 V C 1.471 177.595 176.094 0.050 0.000 1.072 99 V CA 3.731 66.061 62.300 0.050 0.000 1.084 99 V CB -0.856 30.975 31.823 0.012 0.000 0.676 99 V HN 0.301 8.385 8.190 0.005 0.109 0.469 100 S N 0.035 115.764 115.700 0.048 0.000 2.420 100 S HA -0.332 nan 4.470 nan 0.000 0.237 100 S C 1.330 175.959 174.600 0.047 0.000 1.023 100 S CA 3.106 61.332 58.200 0.043 0.000 0.991 100 S CB -0.685 62.538 63.200 0.039 0.000 0.792 100 S HN 0.222 8.526 8.310 0.046 0.034 0.488 101 K N 0.012 120.444 120.400 0.054 0.000 2.504 101 K HA -0.120 nan 4.320 nan 0.000 0.195 101 K C -0.352 176.246 176.600 -0.003 0.000 1.036 101 K CA 0.994 57.304 56.287 0.038 0.000 0.984 101 K CB 0.332 32.859 32.500 0.045 0.000 0.788 101 K HN -0.621 7.632 8.250 0.077 0.043 0.488 102 L N -1.613 119.596 121.223 -0.022 0.000 2.329 102 L HA 0.191 nan 4.340 nan 0.000 0.279 102 L C -1.411 175.522 176.870 0.105 0.000 1.014 102 L CA -1.224 53.571 54.840 -0.076 0.000 0.814 102 L CB 1.346 43.254 42.059 -0.252 0.000 1.257 102 L HN -0.370 7.681 8.230 0.011 0.185 0.424 103 K N 2.809 123.385 120.400 0.293 0.000 2.185 103 K HA 0.179 nan 4.320 nan 0.000 0.269 103 K C -1.029 175.695 176.600 0.207 0.000 0.987 103 K CA -1.072 55.347 56.287 0.221 0.000 0.865 103 K CB 2.378 35.000 32.500 0.203 0.000 1.090 103 K HN 0.453 9.040 8.250 0.562 0.000 0.450 104 E N 5.099 125.369 120.200 0.116 0.000 2.338 104 E HA -0.113 nan 4.350 nan 0.000 0.272 104 E C 0.332 176.965 176.600 0.056 0.000 1.029 104 E CA 0.719 57.170 56.400 0.086 0.000 0.872 104 E CB 0.425 30.159 29.700 0.056 0.000 1.015 104 E HN 0.515 8.930 8.360 0.092 0.000 0.417 105 G N 3.493 112.316 108.800 0.037 0.000 2.137 105 G HA2 -0.408 nan 3.960 nan 0.000 0.237 105 G HA3 -0.408 nan 3.960 nan 0.000 0.237 105 G C -1.021 173.861 174.900 -0.030 0.000 1.002 105 G CA -0.064 45.039 45.100 0.004 0.000 0.702 105 G HN 0.365 8.684 8.290 0.048 0.000 0.515 106 E N -0.943 119.218 120.200 -0.065 0.000 2.340 106 E HA 0.218 nan 4.350 nan 0.000 0.273 106 E C -2.008 174.362 176.600 -0.385 0.000 0.891 106 E CA -1.350 54.932 56.400 -0.196 0.000 0.757 106 E CB 3.228 32.819 29.700 -0.180 0.000 1.231 106 E HN -0.299 8.021 8.360 -0.018 0.029 0.439 107 Q N 1.558 121.085 119.800 -0.455 0.000 2.312 107 Q HA 0.457 nan 4.340 nan 0.000 0.263 107 Q C -1.206 174.454 176.000 -0.567 0.000 0.995 107 Q CA -1.163 54.402 55.803 -0.396 0.000 0.853 107 Q CB 1.600 30.238 28.738 -0.167 0.000 1.300 107 Q HN 0.361 8.407 8.270 -0.373 0.000 0.448 108 Y N 1.147 121.447 120.300 0.000 0.000 2.602 108 Y HA 0.793 nan 4.550 nan 0.000 0.330 108 Y C -0.512 175.393 175.900 0.009 0.000 1.114 108 Y CA -1.786 56.312 58.100 -0.003 0.000 1.182 108 Y CB 2.989 41.438 38.460 -0.018 0.000 1.305 108 Y HN 0.172 8.440 8.280 -0.019 0.000 0.502 109 M N -0.485 119.232 119.600 0.196 0.000 2.501 109 M HA 0.522 nan 4.480 nan 0.000 0.293 109 M C -1.825 174.518 176.300 0.072 0.000 1.192 109 M CA -1.394 54.008 55.300 0.170 0.000 0.886 109 M CB 4.576 37.307 32.600 0.219 0.000 1.710 109 M HN 0.479 8.910 8.290 0.234 0.000 0.457 110 S N 0.691 116.402 115.700 0.018 0.000 2.513 110 S HA 0.893 nan 4.470 nan 0.000 0.299 110 S C -1.480 173.129 174.600 0.014 0.000 1.087 110 S CA -1.364 56.597 58.200 -0.397 0.000 1.012 110 S CB 1.995 64.986 63.200 -0.349 0.000 1.044 110 S HN 0.691 9.075 8.310 0.122 0.000 0.485 111 F N -3.719 116.114 119.950 -0.195 0.000 2.817 111 F HA 0.727 nan 4.527 nan 0.000 0.317 111 F C -2.478 173.403 175.800 0.136 0.000 1.168 111 F CA -1.636 56.393 58.000 0.048 0.000 0.911 111 F CB 1.825 40.821 39.000 -0.007 0.000 1.337 111 F HN 0.107 7.867 8.300 -0.901 0.000 0.464 112 C N 0.239 119.755 119.300 0.360 0.000 2.382 112 C HA 0.637 nan 4.460 nan 0.000 0.327 112 C C -0.409 174.775 174.990 0.324 0.000 1.250 112 C CA -2.060 57.135 59.018 0.295 0.000 1.707 112 C CB 2.568 30.441 27.740 0.222 0.000 2.272 112 C HN 0.090 8.549 8.230 0.381 0.000 0.506 113 T N 2.610 117.325 114.554 0.269 0.000 3.086 113 T HA 0.172 nan 4.350 nan 0.000 0.250 113 T C 0.317 175.031 174.700 0.023 0.000 1.074 113 T CA -0.860 61.364 62.100 0.206 0.000 0.988 113 T CB 0.167 69.168 68.868 0.221 0.000 0.988 113 T HN 0.286 9.006 8.240 0.243 -0.334 0.530 114 F N 5.920 125.758 119.950 -0.187 0.000 2.602 114 F HA 0.058 nan 4.527 nan 0.000 0.385 114 F C -2.080 173.323 175.800 -0.661 0.000 1.063 114 F CA -2.485 55.148 58.000 -0.612 0.000 1.233 114 F CB 0.826 39.415 39.000 -0.686 0.000 1.067 114 F HN -0.906 7.519 8.300 0.208 0.000 0.564 115 P HA -0.124 nan 4.420 nan 0.000 0.265 115 P C -0.321 176.969 177.300 -0.017 0.000 1.193 115 P CA 0.555 63.444 63.100 -0.352 0.000 0.765 115 P CB -0.101 31.332 31.700 -0.446 0.000 0.823 116 G N 4.033 112.864 108.800 0.053 0.000 2.659 116 G HA2 -0.432 nan 3.960 nan 0.000 0.212 116 G HA3 -0.432 nan 3.960 nan 0.000 0.212 116 G C 0.935 175.955 174.900 0.200 0.000 1.226 116 G CA 0.765 45.952 45.100 0.144 0.000 0.739 116 G HN 0.526 8.816 8.290 -0.001 0.000 0.528 117 H N 3.965 123.073 119.070 0.064 0.000 2.394 117 H HA -0.439 nan 4.556 nan 0.000 0.297 117 H C 1.977 177.300 175.328 -0.009 0.000 1.113 117 H CA 2.685 58.750 56.048 0.030 0.000 1.277 117 H CB -0.042 29.766 29.762 0.077 0.000 1.370 117 H HN -0.306 8.195 8.280 0.529 0.096 0.506 118 S N -0.369 115.419 115.700 0.147 0.000 2.420 118 S HA -0.345 nan 4.470 nan 0.000 0.237 118 S C 0.922 175.537 174.600 0.025 0.000 1.023 118 S CA 2.550 60.799 58.200 0.081 0.000 0.991 118 S CB -0.946 62.272 63.200 0.030 0.000 0.792 118 S HN 0.019 8.408 8.310 0.164 0.020 0.488 119 A N 0.110 122.938 122.820 0.014 0.000 1.972 119 A HA -0.161 nan 4.320 nan 0.000 0.219 119 A C 0.814 178.389 177.584 -0.015 0.000 1.169 119 A CA 2.394 54.427 52.037 -0.006 0.000 0.635 119 A CB 0.127 19.125 19.000 -0.005 0.000 0.810 119 A HN -0.280 7.854 8.150 0.033 0.036 0.446 120 L N -6.606 114.596 121.223 -0.035 0.000 2.672 120 L HA 0.146 nan 4.340 nan 0.000 0.236 120 L C 0.474 177.302 176.870 -0.069 0.000 1.092 120 L CA -0.205 54.601 54.840 -0.057 0.000 0.887 120 L CB 1.223 43.224 42.059 -0.096 0.000 1.168 120 L HN -0.555 7.638 8.230 -0.036 0.015 0.502 121 M N 0.587 120.137 119.600 -0.083 0.000 2.986 121 M HA 0.147 nan 4.480 nan 0.000 0.241 121 M C -2.303 174.064 176.300 0.112 0.000 1.191 121 M CA -0.365 54.853 55.300 -0.137 0.000 1.143 121 M CB -0.744 31.589 32.600 -0.445 0.000 1.242 121 M HN -0.036 8.120 8.290 -0.046 0.106 0.543 122 K N -1.524 118.985 120.400 0.181 0.000 2.509 122 K HA 0.774 nan 4.320 nan 0.000 0.266 122 K C -1.077 175.651 176.600 0.214 0.000 0.987 122 K CA -1.974 54.447 56.287 0.224 0.000 0.868 122 K CB 3.778 36.347 32.500 0.115 0.000 1.421 122 K HN -0.599 7.736 8.250 0.142 0.000 0.444 123 G N -1.494 107.421 108.800 0.191 0.000 2.523 123 G HA2 0.259 nan 3.960 nan 0.000 0.291 123 G HA3 0.259 nan 3.960 nan 0.000 0.291 123 G C -1.994 172.982 174.900 0.126 0.000 1.450 123 G CA 0.598 45.791 45.100 0.155 0.000 0.790 123 G HN 0.225 8.635 8.290 0.199 0.000 0.496 124 T N -2.596 112.023 114.554 0.107 0.000 2.943 124 T HA 0.666 nan 4.350 nan 0.000 0.284 124 T C -1.567 173.201 174.700 0.114 0.000 1.015 124 T CA -2.439 59.719 62.100 0.097 0.000 1.042 124 T CB 1.979 70.889 68.868 0.069 0.000 1.055 124 T HN 0.054 8.356 8.240 0.104 0.000 0.500 125 L N 1.728 123.028 121.223 0.127 0.000 2.442 125 L HA 0.524 nan 4.340 nan 0.000 0.261 125 L C -1.499 175.446 176.870 0.124 0.000 1.000 125 L CA -0.361 54.550 54.840 0.120 0.000 0.882 125 L CB 2.256 44.395 42.059 0.133 0.000 1.207 125 L HN -0.135 8.178 8.230 0.139 0.000 0.443 126 T N 8.735 123.333 114.554 0.073 0.000 2.794 126 T HA 0.250 nan 4.350 nan 0.000 0.296 126 T C -1.270 173.454 174.700 0.041 0.000 0.949 126 T CA 0.587 62.725 62.100 0.064 0.000 1.101 126 T CB 0.253 69.147 68.868 0.043 0.000 0.905 126 T HN 0.626 8.900 8.240 0.056 0.000 0.516 127 L N 5.813 127.077 121.223 0.068 0.000 2.334 127 L HA 0.653 nan 4.340 nan 0.000 0.277 127 L C -1.110 175.779 176.870 0.031 0.000 1.075 127 L CA -0.338 54.524 54.840 0.036 0.000 0.804 127 L CB 1.541 43.643 42.059 0.072 0.000 1.174 127 L HN 0.431 8.724 8.230 0.106 0.000 0.438 128 K N 0.000 120.411 120.400 0.018 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.299 56.287 0.020 0.000 0.838 128 K CB 0.000 32.511 32.500 0.019 0.000 1.064 128 K HN 0.000 8.254 8.250 0.007 0.000 0.543