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 1ils_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDSQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF 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 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.073 52.037 0.061 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 E N 1.422 121.653 120.200 0.052 0.000 3.374 2 E HA -0.289 nan 4.350 nan 0.000 0.319 2 E C -0.494 176.135 176.600 0.048 0.000 1.492 2 E CA 1.679 58.097 56.400 0.030 0.000 1.899 2 E CB -0.139 29.546 29.700 -0.024 0.000 1.894 2 E HN 0.414 8.809 8.360 0.058 0.000 0.484 3 c N 1.278 119.811 118.600 -0.111 0.000 2.741 3 c HA 0.384 nan 4.570 nan 0.000 0.267 3 c C -1.263 172.308 174.090 -0.865 0.000 1.549 3 c CA -1.870 54.307 56.329 -0.254 0.000 1.772 3 c CB -1.395 41.047 42.510 -0.114 0.000 2.962 3 c HN 0.222 8.366 8.230 -0.143 0.000 0.514 4 S N -0.513 114.643 115.700 -0.906 0.000 2.570 4 S HA 0.555 nan 4.470 nan 0.000 0.270 4 S C -1.989 172.201 174.600 -0.683 0.000 1.149 4 S CA -0.695 56.923 58.200 -0.971 0.000 0.837 4 S CB 2.525 65.411 63.200 -0.523 0.000 1.124 4 S HN -0.602 7.367 8.310 -0.569 0.000 0.465 5 V N 0.277 119.857 119.914 -0.556 0.000 2.888 5 V HA 0.300 nan 4.120 nan 0.000 0.309 5 V C -2.345 173.578 176.094 -0.286 0.000 1.114 5 V CA -1.162 60.961 62.300 -0.295 0.000 0.940 5 V CB 4.569 36.307 31.823 -0.142 0.000 1.021 5 V HN 0.786 8.607 8.190 -0.615 0.000 0.426 6 D N 8.026 128.309 120.400 -0.195 0.000 2.344 6 D HA 0.776 nan 4.640 nan 0.000 0.239 6 D C -1.717 174.504 176.300 -0.131 0.000 1.064 6 D CA -0.508 53.396 54.000 -0.160 0.000 0.829 6 D CB 1.811 42.546 40.800 -0.108 0.000 1.129 6 D HN -0.013 8.266 8.370 -0.151 0.000 0.506 7 S N 3.675 119.291 115.700 -0.139 0.000 2.568 7 S HA 0.609 nan 4.470 nan 0.000 0.293 7 S C -2.216 172.409 174.600 0.042 0.000 1.089 7 S CA -1.426 56.716 58.200 -0.096 0.000 0.945 7 S CB 2.356 65.383 63.200 -0.288 0.000 1.077 7 S HN 0.655 8.880 8.310 -0.142 0.000 0.485 8 Q N 1.944 121.838 119.800 0.157 0.000 2.416 8 Q HA 0.663 nan 4.340 nan 0.000 0.281 8 Q C -1.794 174.358 176.000 0.254 0.000 1.067 8 Q CA -0.922 54.991 55.803 0.183 0.000 0.809 8 Q CB 5.171 33.980 28.738 0.119 0.000 1.418 8 Q HN 0.546 9.236 8.270 0.191 -0.306 0.411 9 G N -0.116 108.720 108.800 0.060 0.000 2.683 9 G HA2 0.653 nan 3.960 nan 0.000 0.299 9 G HA3 0.653 nan 3.960 nan 0.000 0.299 9 G C -2.638 172.114 174.900 -0.247 0.000 1.432 9 G CA -0.820 44.041 45.100 -0.398 0.000 0.978 9 G HN -0.245 8.101 8.290 0.093 0.000 0.513 10 N N 2.825 121.440 118.700 -0.142 0.000 2.671 10 N HA 0.200 nan 4.740 nan 0.000 0.303 10 N C 0.330 175.928 175.510 0.147 0.000 1.277 10 N CA -2.400 50.694 53.050 0.072 0.000 0.933 10 N CB 1.884 40.400 38.487 0.048 0.000 1.190 10 N HN -0.074 8.161 8.380 -0.242 0.000 0.600 11 D N -3.612 116.894 120.400 0.177 0.000 2.350 11 D HA -0.184 nan 4.640 nan 0.000 0.216 11 D C 0.286 176.609 176.300 0.039 0.000 0.968 11 D CA 2.280 56.358 54.000 0.129 0.000 0.894 11 D CB -0.510 40.343 40.800 0.088 0.000 0.909 11 D HN 0.400 8.866 8.370 0.160 0.000 0.520 12 Q N -2.982 116.823 119.800 0.009 0.000 2.247 12 Q HA 0.012 nan 4.340 nan 0.000 0.205 12 Q C 0.080 176.032 176.000 -0.080 0.000 0.896 12 Q CA -0.747 55.041 55.803 -0.024 0.000 0.950 12 Q CB 0.388 29.118 28.738 -0.013 0.000 1.054 12 Q HN -0.360 8.097 8.270 0.017 -0.177 0.482 13 M N -1.922 117.596 119.600 -0.136 0.000 2.347 13 M HA -0.574 nan 4.480 nan 0.000 0.198 13 M C -2.039 174.071 176.300 -0.318 0.000 0.549 13 M CA 1.276 56.397 55.300 -0.297 0.000 0.481 13 M CB -1.364 31.080 32.600 -0.260 0.000 1.393 13 M HN -0.460 7.703 8.290 -0.078 0.079 0.905 14 Q N -3.855 115.745 119.800 -0.333 0.000 2.418 14 Q HA 0.288 nan 4.340 nan 0.000 0.282 14 Q C -1.888 173.940 176.000 -0.286 0.000 1.044 14 Q CA -1.641 54.015 55.803 -0.244 0.000 0.813 14 Q CB 4.634 33.321 28.738 -0.085 0.000 1.428 14 Q HN -0.776 7.419 8.270 -0.333 -0.124 0.402 15 F N 0.457 120.368 119.950 -0.064 0.000 2.397 15 F HA 0.302 nan 4.527 nan 0.000 0.331 15 F C 0.630 176.459 175.800 0.048 0.000 1.090 15 F CA -1.173 56.835 58.000 0.013 0.000 1.065 15 F CB 0.942 40.052 39.000 0.183 0.000 1.184 15 F HN 0.283 8.618 8.300 0.058 0.000 0.499 16 N N 0.137 119.017 118.700 0.301 0.000 2.520 16 N HA -0.217 nan 4.740 nan 0.000 0.185 16 N C -0.594 175.022 175.510 0.176 0.000 1.068 16 N CA 1.254 54.409 53.050 0.175 0.000 0.911 16 N CB 0.382 38.942 38.487 0.122 0.000 0.961 16 N HN 0.353 8.950 8.380 0.362 0.000 0.446 17 T N -3.221 111.482 114.554 0.249 0.000 2.894 17 T HA 0.228 nan 4.350 nan 0.000 0.309 17 T C -1.847 173.090 174.700 0.395 0.000 1.208 17 T CA -0.051 62.194 62.100 0.242 0.000 1.016 17 T CB 1.501 70.470 68.868 0.169 0.000 1.192 17 T HN -0.464 7.933 8.240 0.347 0.051 0.491 18 N N 2.035 120.928 118.700 0.322 0.000 2.197 18 N HA 0.172 nan 4.740 nan 0.000 0.228 18 N C -2.410 173.249 175.510 0.249 0.000 1.212 18 N CA 0.223 53.420 53.050 0.245 0.000 0.883 18 N CB 1.583 40.127 38.487 0.094 0.000 1.107 18 N HN 0.252 8.774 8.380 0.236 0.000 0.519 19 A N -0.792 122.260 122.820 0.386 0.000 2.456 19 A HA 0.626 nan 4.320 nan 0.000 0.288 19 A C -2.552 175.222 177.584 0.316 0.000 1.042 19 A CA 0.049 52.280 52.037 0.324 0.000 0.738 19 A CB 2.303 21.404 19.000 0.170 0.000 1.266 19 A HN -0.423 7.957 8.150 0.383 0.000 0.407 20 I N 2.836 123.610 120.570 0.340 0.000 2.608 20 I HA 0.187 nan 4.170 nan 0.000 0.295 20 I C -1.276 174.906 176.117 0.108 0.000 1.049 20 I CA -0.983 60.417 61.300 0.167 0.000 1.063 20 I CB 3.750 41.794 38.000 0.073 0.000 1.248 20 I HN 0.796 9.156 8.210 0.435 0.111 0.424 21 T N 6.378 120.956 114.554 0.040 0.000 2.809 21 T HA 0.353 nan 4.350 nan 0.000 0.284 21 T C -0.948 173.687 174.700 -0.109 0.000 0.992 21 T CA -0.626 61.473 62.100 -0.001 0.000 0.957 21 T CB 1.093 69.985 68.868 0.040 0.000 0.942 21 T HN 0.144 8.419 8.240 0.058 0.000 0.439 22 V N 8.859 128.646 119.914 -0.213 0.000 2.394 22 V HA 0.202 nan 4.120 nan 0.000 0.282 22 V C -1.329 174.701 176.094 -0.107 0.000 1.031 22 V CA -1.549 60.532 62.300 -0.365 0.000 0.881 22 V CB 1.919 33.426 31.823 -0.527 0.000 0.982 22 V HN 0.665 8.780 8.190 -0.126 0.000 0.451 23 D N 5.512 125.900 120.400 -0.019 0.000 2.348 23 D HA 0.061 nan 4.640 nan 0.000 0.253 23 D C 0.882 177.187 176.300 0.008 0.000 1.161 23 D CA -0.860 53.149 54.000 0.015 0.000 0.876 23 D CB 1.128 41.955 40.800 0.044 0.000 1.160 23 D HN 0.406 8.794 8.370 0.030 0.000 0.459 24 K N 5.210 125.616 120.400 0.009 0.000 2.360 24 K HA -0.264 nan 4.320 nan 0.000 0.201 24 K C 0.076 176.683 176.600 0.012 0.000 1.046 24 K CA 2.514 58.807 56.287 0.011 0.000 0.940 24 K CB -0.163 32.346 32.500 0.016 0.000 0.748 24 K HN -0.092 8.040 8.250 0.011 0.125 0.465 25 S N -4.897 110.811 115.700 0.013 0.000 2.562 25 S HA 0.028 nan 4.470 nan 0.000 0.221 25 S C 0.311 174.916 174.600 0.008 0.000 0.975 25 S CA -0.090 58.115 58.200 0.010 0.000 0.918 25 S CB 0.202 63.407 63.200 0.009 0.000 0.772 25 S HN -0.434 7.845 8.310 0.016 0.040 0.531 26 c N 3.440 122.050 118.600 0.016 0.000 2.593 26 c HA 0.001 nan 4.570 nan 0.000 0.409 26 c C 0.478 174.567 174.090 -0.002 0.000 1.304 26 c CA 1.240 57.579 56.329 0.016 0.000 2.007 26 c CB 0.648 43.200 42.510 0.069 0.000 2.614 26 c HN -0.230 7.940 8.230 0.020 0.072 0.585 27 K N 1.865 122.254 120.400 -0.018 0.000 2.128 27 K HA -0.080 nan 4.320 nan 0.000 0.202 27 K C -0.106 176.469 176.600 -0.042 0.000 1.050 27 K CA 2.129 58.403 56.287 -0.022 0.000 0.966 27 K CB 0.523 33.009 32.500 -0.023 0.000 0.759 27 K HN 0.279 8.515 8.250 -0.023 0.000 0.454 28 Q N -3.447 116.309 119.800 -0.073 0.000 2.433 28 Q HA 0.515 nan 4.340 nan 0.000 0.279 28 Q C -0.999 174.894 176.000 -0.179 0.000 1.105 28 Q CA -1.369 54.352 55.803 -0.136 0.000 0.815 28 Q CB 3.314 31.974 28.738 -0.129 0.000 1.403 28 Q HN -0.588 7.643 8.270 -0.066 0.000 0.435 29 F N 1.783 121.364 119.950 -0.615 0.000 2.565 29 F HA 0.340 nan 4.527 nan 0.000 0.313 29 F C -2.299 173.127 175.800 -0.624 0.000 1.091 29 F CA -1.046 56.559 58.000 -0.658 0.000 0.915 29 F CB 4.649 43.117 39.000 -0.887 0.000 1.208 29 F HN 0.770 8.738 8.300 -0.554 0.000 0.453 30 T N 7.550 121.614 114.554 -0.817 0.000 2.812 30 T HA 0.541 nan 4.350 nan 0.000 0.282 30 T C -2.104 172.235 174.700 -0.602 0.000 0.990 30 T CA -0.466 61.312 62.100 -0.538 0.000 0.960 30 T CB 1.578 70.200 68.868 -0.410 0.000 0.948 30 T HN 0.305 7.785 8.240 -1.268 0.000 0.438 31 V N 6.690 126.344 119.914 -0.433 0.000 2.370 31 V HA 0.452 nan 4.120 nan 0.000 0.283 31 V C -1.374 174.484 176.094 -0.393 0.000 1.023 31 V CA -1.337 60.630 62.300 -0.556 0.000 0.857 31 V CB 1.214 32.429 31.823 -1.012 0.000 0.985 31 V HN 0.863 8.872 8.190 -0.302 0.000 0.443 32 N N 7.221 125.726 118.700 -0.324 0.000 2.424 32 N HA 0.689 nan 4.740 nan 0.000 0.271 32 N C -2.499 172.919 175.510 -0.154 0.000 0.985 32 N CA -0.549 52.384 53.050 -0.194 0.000 0.921 32 N CB 2.502 40.895 38.487 -0.158 0.000 1.149 32 N HN 0.409 8.576 8.380 -0.355 0.000 0.492 33 L N 5.212 126.394 121.223 -0.070 0.000 2.322 33 L HA 0.732 nan 4.340 nan 0.000 0.281 33 L C -2.416 174.500 176.870 0.076 0.000 1.014 33 L CA -1.685 53.168 54.840 0.022 0.000 0.815 33 L CB 3.117 45.241 42.059 0.110 0.000 1.247 33 L HN 0.830 9.030 8.230 -0.051 0.000 0.421 34 S N 5.832 121.594 115.700 0.103 0.000 2.600 34 S HA 0.663 nan 4.470 nan 0.000 0.300 34 S C -1.823 172.906 174.600 0.216 0.000 1.087 34 S CA -1.265 57.012 58.200 0.128 0.000 0.965 34 S CB 2.694 65.945 63.200 0.084 0.000 1.089 34 S HN 0.235 8.606 8.310 0.101 0.000 0.496 35 H N 1.834 120.969 119.070 0.107 0.000 2.736 35 H HA 0.537 nan 4.556 nan 0.000 0.271 35 H C -2.258 173.121 175.328 0.084 0.000 1.184 35 H CA -3.343 52.787 56.048 0.136 0.000 1.378 35 H CB 1.316 31.155 29.762 0.128 0.000 1.428 35 H HN -0.071 8.346 8.280 0.229 0.000 0.500 36 P HA -0.077 nan 4.420 nan 0.000 0.267 36 P C -0.375 177.055 177.300 0.218 0.000 1.200 36 P CA -0.077 63.133 63.100 0.184 0.000 0.772 36 P CB 0.760 32.539 31.700 0.130 0.000 0.855 37 G N 1.221 110.062 108.800 0.068 0.000 2.302 37 G HA2 -0.176 nan 3.960 nan 0.000 0.264 37 G HA3 -0.176 nan 3.960 nan 0.000 0.264 37 G C -1.794 173.072 174.900 -0.058 0.000 1.335 37 G CA -0.313 44.799 45.100 0.019 0.000 0.982 37 G HN -0.138 8.176 8.290 0.039 0.000 0.473 38 N N -1.287 117.359 118.700 -0.089 0.000 2.160 38 N HA 0.132 nan 4.740 nan 0.000 0.242 38 N C -0.296 175.148 175.510 -0.111 0.000 1.204 38 N CA -0.162 52.838 53.050 -0.083 0.000 0.813 38 N CB 2.598 41.061 38.487 -0.040 0.000 1.384 38 N HN -0.213 8.519 8.380 -0.083 -0.402 0.476 39 L N 2.807 123.956 121.223 -0.122 0.000 2.461 39 L HA 0.257 nan 4.340 nan 0.000 0.272 39 L C -1.458 175.312 176.870 -0.166 0.000 1.197 39 L CA -1.516 53.258 54.840 -0.110 0.000 0.836 39 L CB -0.798 41.220 42.059 -0.068 0.000 1.105 39 L HN -0.702 7.845 8.230 -0.107 -0.381 0.477 40 P HA 0.122 nan 4.420 nan 0.000 0.276 40 P C 0.023 177.280 177.300 -0.071 0.000 1.244 40 P CA -1.075 61.979 63.100 -0.077 0.000 0.801 40 P CB 1.003 32.685 31.700 -0.029 0.000 1.006 41 K N 1.320 121.702 120.400 -0.029 0.000 2.113 41 K HA -0.524 nan 4.320 nan 0.000 0.208 41 K C 1.874 178.525 176.600 0.086 0.000 1.047 41 K CA 4.314 60.611 56.287 0.017 0.000 0.928 41 K CB -0.111 32.432 32.500 0.072 0.000 0.716 41 K HN 0.695 8.931 8.250 -0.023 0.000 0.446 42 N N -5.833 112.944 118.700 0.128 0.000 2.459 42 N HA -0.166 nan 4.740 nan 0.000 0.181 42 N C 0.936 176.610 175.510 0.273 0.000 1.046 42 N CA 2.164 55.362 53.050 0.246 0.000 0.904 42 N CB -0.595 37.984 38.487 0.154 0.000 0.964 42 N HN -0.139 8.275 8.380 0.079 0.013 0.444 43 V N -2.526 117.431 119.914 0.072 0.000 3.048 43 V HA 0.111 nan 4.120 nan 0.000 0.241 43 V C -0.141 175.818 176.094 -0.225 0.000 1.129 43 V CA 1.756 64.082 62.300 0.044 0.000 1.128 43 V CB 0.981 32.816 31.823 0.019 0.000 0.849 43 V HN -0.273 7.754 8.190 -0.005 0.160 0.475 44 M N -1.639 117.709 119.600 -0.421 0.000 4.494 44 M HA 0.245 nan 4.480 nan 0.000 0.546 44 M C -2.041 173.884 176.300 -0.625 0.000 2.065 44 M CA -1.215 53.767 55.300 -0.529 0.000 0.552 44 M CB 1.649 34.148 32.600 -0.168 0.000 1.463 44 M HN 0.166 8.289 8.290 -0.278 0.000 0.596 45 G N -0.546 107.791 108.800 -0.772 0.000 2.539 45 G HA2 0.195 nan 3.960 nan 0.000 0.258 45 G HA3 0.195 nan 3.960 nan 0.000 0.258 45 G C -1.267 173.416 174.900 -0.362 0.000 1.202 45 G CA -0.309 44.585 45.100 -0.343 0.000 0.851 45 G HN -0.271 7.378 8.290 -1.069 0.000 0.556 46 H N -0.499 118.634 119.070 0.105 0.000 2.851 46 H HA 0.519 nan 4.556 nan 0.000 0.372 46 H C -1.568 173.896 175.328 0.227 0.000 1.158 46 H CA -1.685 54.435 56.048 0.121 0.000 1.159 46 H CB 3.998 33.721 29.762 -0.064 0.000 1.757 46 H HN 0.306 8.647 8.280 0.102 0.000 0.546 47 N N -0.176 118.776 118.700 0.419 0.000 2.321 47 N HA 0.384 nan 4.740 nan 0.000 0.290 47 N C -1.961 173.835 175.510 0.477 0.000 1.212 47 N CA -1.552 51.730 53.050 0.388 0.000 0.767 47 N CB 2.337 41.005 38.487 0.301 0.000 1.494 47 N HN -0.217 8.418 8.380 0.427 0.000 0.479 48 W N 1.408 122.849 121.300 0.235 0.000 2.376 48 W HA 0.194 nan 4.660 nan 0.000 0.312 48 W C -2.051 174.478 176.519 0.018 0.000 1.060 48 W CA -0.561 56.876 57.345 0.153 0.000 1.221 48 W CB 1.567 31.041 29.460 0.024 0.000 1.281 48 W HN 0.382 8.861 8.180 0.498 0.000 0.456 49 V N 8.883 128.444 119.914 -0.588 0.000 2.588 49 V HA 0.655 nan 4.120 nan 0.000 0.304 49 V C -2.340 173.117 176.094 -1.061 0.000 1.042 49 V CA -1.747 60.154 62.300 -0.664 0.000 0.877 49 V CB 2.532 33.896 31.823 -0.765 0.000 0.996 49 V HN 0.343 8.062 8.190 -0.786 0.000 0.425 50 L N 7.186 127.988 121.223 -0.701 0.000 2.322 50 L HA 0.903 nan 4.340 nan 0.000 0.281 50 L C -2.332 174.441 176.870 -0.162 0.000 1.014 50 L CA -1.474 53.054 54.840 -0.520 0.000 0.815 50 L CB 2.966 44.707 42.059 -0.529 0.000 1.247 50 L HN 0.504 8.484 8.230 -0.418 0.000 0.421 51 S N 3.936 119.689 115.700 0.089 0.000 2.688 51 S HA 0.593 nan 4.470 nan 0.000 0.275 51 S C -1.482 173.291 174.600 0.287 0.000 1.175 51 S CA -1.385 56.930 58.200 0.193 0.000 0.818 51 S CB 2.542 65.897 63.200 0.258 0.000 1.157 51 S HN 0.523 8.930 8.310 0.162 0.000 0.482 52 T N -5.291 109.392 114.554 0.214 0.000 2.868 52 T HA 0.279 nan 4.350 nan 0.000 0.292 52 T C 1.438 176.141 174.700 0.005 0.000 1.028 52 T CA -0.991 61.145 62.100 0.059 0.000 1.059 52 T CB 0.816 69.660 68.868 -0.039 0.000 0.991 52 T HN 0.464 8.806 8.240 0.170 0.000 0.531 53 A N 2.715 125.488 122.820 -0.078 0.000 1.972 53 A HA -0.294 nan 4.320 nan 0.000 0.219 53 A C 0.632 178.161 177.584 -0.091 0.000 1.169 53 A CA 2.975 54.963 52.037 -0.082 0.000 0.635 53 A CB -0.692 18.249 19.000 -0.099 0.000 0.810 53 A HN 0.670 8.631 8.150 -0.162 0.092 0.446 54 A N -4.558 118.213 122.820 -0.081 0.000 2.066 54 A HA -0.091 nan 4.320 nan 0.000 0.218 54 A C 0.850 178.399 177.584 -0.058 0.000 1.157 54 A CA 2.017 54.013 52.037 -0.069 0.000 0.670 54 A CB -0.480 18.485 19.000 -0.060 0.000 0.804 54 A HN 0.196 8.275 8.150 -0.091 0.016 0.453 55 D N -2.138 118.239 120.400 -0.039 0.000 2.367 55 D HA 0.199 nan 4.640 nan 0.000 0.207 55 D C 1.177 177.447 176.300 -0.049 0.000 1.034 55 D CA 1.014 55.002 54.000 -0.020 0.000 0.861 55 D CB 0.661 41.478 40.800 0.030 0.000 0.943 55 D HN -0.419 7.792 8.370 -0.026 0.144 0.515 56 M N 1.319 120.837 119.600 -0.138 0.000 2.088 56 M HA -0.574 nan 4.480 nan 0.000 0.256 56 M C 1.025 177.104 176.300 -0.368 0.000 1.071 56 M CA 4.576 59.628 55.300 -0.414 0.000 1.097 56 M CB -0.056 32.169 32.600 -0.625 0.000 1.315 56 M HN -0.716 7.505 8.290 -0.115 0.000 0.406 57 Q N -1.574 118.081 119.800 -0.243 0.000 2.112 57 Q HA -0.325 nan 4.340 nan 0.000 0.206 57 Q C 2.248 178.185 176.000 -0.106 0.000 0.987 57 Q CA 3.550 59.249 55.803 -0.173 0.000 0.858 57 Q CB -1.003 27.659 28.738 -0.126 0.000 0.905 57 Q HN 0.492 8.634 8.270 -0.213 0.000 0.420 58 G N -1.922 106.837 108.800 -0.068 0.000 2.394 58 G HA2 -0.265 nan 3.960 nan 0.000 0.215 58 G HA3 -0.265 nan 3.960 nan 0.000 0.215 58 G C 1.331 176.231 174.900 -0.001 0.000 1.165 58 G CA 1.542 46.625 45.100 -0.029 0.000 0.784 58 G HN -0.539 7.708 8.290 -0.071 0.000 0.535 59 V N 3.077 123.007 119.914 0.026 0.000 2.287 59 V HA -0.452 nan 4.120 nan 0.000 0.248 59 V C 2.492 178.660 176.094 0.122 0.000 1.053 59 V CA 4.007 66.372 62.300 0.109 0.000 1.027 59 V CB -0.668 31.320 31.823 0.275 0.000 0.646 59 V HN -0.299 7.894 8.190 0.006 0.000 0.447 60 V N -1.499 118.453 119.914 0.063 0.000 2.270 60 V HA -0.454 nan 4.120 nan 0.000 0.245 60 V C 1.764 177.868 176.094 0.017 0.000 1.043 60 V CA 4.978 67.310 62.300 0.053 0.000 1.014 60 V CB -0.986 30.793 31.823 -0.073 0.000 0.645 60 V HN 0.276 8.441 8.190 -0.041 0.000 0.447 61 T N 2.326 116.872 114.554 -0.014 0.000 2.674 61 T HA -0.378 nan 4.350 nan 0.000 0.265 61 T C 1.661 176.365 174.700 0.007 0.000 1.039 61 T CA 5.164 67.256 62.100 -0.013 0.000 1.150 61 T CB -0.740 68.113 68.868 -0.024 0.000 0.864 61 T HN 0.171 8.392 8.240 -0.032 0.000 0.427 62 D N 0.836 121.245 120.400 0.015 0.000 2.263 62 D HA -0.175 nan 4.640 nan 0.000 0.208 62 D C 2.331 178.654 176.300 0.038 0.000 0.971 62 D CA 3.088 57.100 54.000 0.020 0.000 0.867 62 D CB -0.707 40.103 40.800 0.017 0.000 0.929 62 D HN 0.062 8.439 8.370 0.012 0.000 0.492 63 G N -0.199 108.639 108.800 0.062 0.000 2.434 63 G HA2 -0.272 nan 3.960 nan 0.000 0.214 63 G HA3 -0.272 nan 3.960 nan 0.000 0.214 63 G C 1.092 176.097 174.900 0.175 0.000 1.202 63 G CA 1.744 46.909 45.100 0.109 0.000 0.788 63 G HN -0.494 7.688 8.290 0.058 0.143 0.539 64 M N 1.335 121.002 119.600 0.112 0.000 2.082 64 M HA -0.456 nan 4.480 nan 0.000 0.258 64 M C 2.723 179.108 176.300 0.142 0.000 1.069 64 M CA 3.319 58.688 55.300 0.116 0.000 1.102 64 M CB -0.511 32.071 32.600 -0.031 0.000 1.336 64 M HN -0.036 8.284 8.290 0.050 0.000 0.404 65 A N -1.082 121.775 122.820 0.061 0.000 1.986 65 A HA -0.225 nan 4.320 nan 0.000 0.220 65 A C 1.507 179.096 177.584 0.009 0.000 1.171 65 A CA 2.720 54.774 52.037 0.028 0.000 0.640 65 A CB -0.971 18.036 19.000 0.012 0.000 0.811 65 A HN -0.073 8.102 8.150 0.042 0.000 0.451 66 S N -3.472 112.229 115.700 0.003 0.000 2.453 66 S HA -0.150 nan 4.470 nan 0.000 0.231 66 S C -0.004 174.500 174.600 -0.160 0.000 1.005 66 S CA 0.789 58.954 58.200 -0.058 0.000 0.949 66 S CB 0.497 63.669 63.200 -0.048 0.000 0.774 66 S HN -0.489 7.745 8.310 0.035 0.097 0.510 67 G N -1.765 106.878 108.800 -0.262 0.000 2.795 67 G HA2 -0.320 nan 3.960 nan 0.000 0.664 67 G HA3 -0.320 nan 3.960 nan 0.000 0.664 67 G C -0.500 173.832 174.900 -0.946 0.000 1.381 67 G CA -0.615 44.200 45.100 -0.475 0.000 0.853 67 G HN -0.661 7.562 8.290 -0.112 0.000 0.545 68 L N 0.638 121.382 121.223 -0.799 0.000 2.083 68 L HA -0.201 nan 4.340 nan 0.000 0.209 68 L C 1.057 177.737 176.870 -0.316 0.000 1.083 68 L CA 2.546 57.024 54.840 -0.603 0.000 0.752 68 L CB -0.086 41.871 42.059 -0.171 0.000 0.899 68 L HN 0.551 8.486 8.230 -0.493 0.000 0.433 69 D N -1.546 118.722 120.400 -0.219 0.000 2.309 69 D HA -0.217 nan 4.640 nan 0.000 0.212 69 D C 0.638 176.872 176.300 -0.111 0.000 0.968 69 D CA 2.439 56.366 54.000 -0.121 0.000 0.882 69 D CB -0.424 40.324 40.800 -0.087 0.000 0.918 69 D HN 0.423 8.643 8.370 -0.226 0.015 0.503 70 K N -3.099 117.202 120.400 -0.165 0.000 2.399 70 K HA 0.182 nan 4.320 nan 0.000 0.204 70 K C -1.040 175.503 176.600 -0.095 0.000 1.023 70 K CA -1.586 54.637 56.287 -0.107 0.000 1.127 70 K CB 0.048 32.487 32.500 -0.102 0.000 0.856 70 K HN -0.731 7.226 8.250 -0.257 0.139 0.514 71 D N -1.648 118.677 120.400 -0.125 0.000 2.800 71 D HA -0.378 nan 4.640 nan 0.000 0.232 71 D C -0.724 175.610 176.300 0.057 0.000 1.137 71 D CA 1.341 55.334 54.000 -0.012 0.000 0.718 71 D CB -2.060 38.790 40.800 0.082 0.000 1.084 71 D HN 0.232 8.313 8.370 -0.166 0.190 0.432 72 Y N -8.139 112.157 120.300 -0.007 0.000 3.168 72 Y HA -0.541 nan 4.550 nan 0.000 0.207 72 Y C -1.683 174.200 175.900 -0.027 0.000 1.280 72 Y CA 1.581 59.660 58.100 -0.035 0.000 1.235 72 Y CB -2.521 35.909 38.460 -0.051 0.000 1.370 72 Y HN -0.053 7.854 8.280 -0.599 0.013 0.537 73 L N -2.717 118.524 121.223 0.029 0.000 2.482 73 L HA 0.203 nan 4.340 nan 0.000 0.263 73 L C -1.140 175.708 176.870 -0.037 0.000 0.957 73 L CA -1.593 53.233 54.840 -0.024 0.000 0.836 73 L CB 4.330 46.299 42.059 -0.151 0.000 1.324 73 L HN -0.889 7.324 8.230 -0.029 0.000 0.406 74 K N 5.689 126.074 120.400 -0.024 0.000 2.447 74 K HA 0.035 nan 4.320 nan 0.000 0.281 74 K C -1.882 174.701 176.600 -0.027 0.000 1.031 74 K CA -1.840 54.437 56.287 -0.018 0.000 1.019 74 K CB -0.019 32.479 32.500 -0.003 0.000 0.918 74 K HN 0.537 8.781 8.250 -0.010 0.000 0.476 75 P HA -0.177 nan 4.420 nan 0.000 0.256 75 P C -0.841 176.467 177.300 0.012 0.000 1.173 75 P CA 1.347 64.448 63.100 0.001 0.000 0.768 75 P CB -0.052 31.649 31.700 0.002 0.000 0.758 76 D N 1.571 121.988 120.400 0.029 0.000 2.689 76 D HA -0.364 nan 4.640 nan 0.000 0.237 76 D C -0.892 175.426 176.300 0.031 0.000 1.148 76 D CA 1.121 55.145 54.000 0.041 0.000 0.656 76 D CB -0.609 40.213 40.800 0.036 0.000 1.050 76 D HN 0.162 8.555 8.370 0.038 0.000 0.426 77 D N -1.321 119.091 120.400 0.021 0.000 2.458 77 D HA -0.033 nan 4.640 nan 0.000 0.243 77 D C 1.451 177.772 176.300 0.035 0.000 1.146 77 D CA 0.746 54.758 54.000 0.020 0.000 0.877 77 D CB 1.388 42.192 40.800 0.006 0.000 1.176 77 D HN -0.554 7.821 8.370 0.008 0.000 0.461 78 S N 4.919 120.639 115.700 0.035 0.000 2.501 78 S HA 0.035 nan 4.470 nan 0.000 0.220 78 S C 1.156 175.783 174.600 0.045 0.000 0.997 78 S CA 1.514 59.738 58.200 0.040 0.000 0.919 78 S CB 0.190 63.410 63.200 0.033 0.000 0.778 78 S HN 0.221 8.548 8.310 0.029 0.000 0.523 79 R N -0.274 120.254 120.500 0.046 0.000 2.236 79 R HA -0.008 nan 4.340 nan 0.000 0.208 79 R C -0.211 176.128 176.300 0.066 0.000 1.036 79 R CA 0.263 56.398 56.100 0.057 0.000 1.001 79 R CB 0.246 30.581 30.300 0.058 0.000 0.896 79 R HN -0.728 7.690 8.270 0.040 -0.124 0.464 80 V N 0.578 120.525 119.914 0.055 0.000 2.387 80 V HA -0.081 nan 4.120 nan 0.000 0.260 80 V C -0.262 175.855 176.094 0.038 0.000 1.054 80 V CA 0.647 62.973 62.300 0.044 0.000 0.967 80 V CB -0.967 30.878 31.823 0.037 0.000 1.036 80 V HN -0.882 7.286 8.190 0.051 0.052 0.481 81 I N 7.190 127.748 120.570 -0.021 0.000 2.163 81 I HA -0.185 nan 4.170 nan 0.000 0.240 81 I C -0.655 175.409 176.117 -0.087 0.000 1.081 81 I CA 2.919 64.173 61.300 -0.078 0.000 1.353 81 I CB 0.788 38.666 38.000 -0.203 0.000 1.054 81 I HN 0.218 8.407 8.210 -0.035 0.000 0.407 82 A N -5.806 116.947 122.820 -0.113 0.000 2.609 82 A HA 0.435 nan 4.320 nan 0.000 0.291 82 A C -3.142 174.522 177.584 0.135 0.000 1.096 82 A CA -0.540 51.486 52.037 -0.018 0.000 0.684 82 A CB 2.368 21.288 19.000 -0.134 0.000 1.282 82 A HN -0.775 7.291 8.150 -0.139 0.000 0.412 83 H N -5.299 113.841 119.070 0.116 0.000 3.068 83 H HA 0.630 nan 4.556 nan 0.000 0.342 83 H C -1.578 173.864 175.328 0.189 0.000 1.284 83 H CA -1.055 55.082 56.048 0.148 0.000 1.181 83 H CB 1.662 31.453 29.762 0.048 0.000 1.898 83 H HN -0.097 8.135 8.280 -0.081 0.000 0.540 84 T N -2.803 111.947 114.554 0.327 0.000 2.849 84 T HA 0.474 nan 4.350 nan 0.000 0.276 84 T C -0.653 174.232 174.700 0.309 0.000 0.971 84 T CA -1.570 60.665 62.100 0.224 0.000 0.949 84 T CB 1.351 70.366 68.868 0.244 0.000 1.093 84 T HN 0.343 8.840 8.240 0.427 0.000 0.545 85 K N -1.898 118.634 120.400 0.221 0.000 2.102 85 K HA 0.126 nan 4.320 nan 0.000 0.244 85 K C -0.946 175.787 176.600 0.222 0.000 1.021 85 K CA -1.088 55.331 56.287 0.220 0.000 0.913 85 K CB 1.017 33.607 32.500 0.150 0.000 1.062 85 K HN 0.173 8.870 8.250 0.160 -0.351 0.485 86 L N 0.387 121.736 121.223 0.210 0.000 2.319 86 L HA 0.033 nan 4.340 nan 0.000 0.280 86 L C -0.367 176.616 176.870 0.187 0.000 1.099 86 L CA -0.074 54.904 54.840 0.229 0.000 0.828 86 L CB 0.605 42.815 42.059 0.253 0.000 1.150 86 L HN -0.396 8.187 8.230 0.187 -0.241 0.442 87 I N 1.795 122.486 120.570 0.200 0.000 2.569 87 I HA 0.473 nan 4.170 nan 0.000 0.296 87 I C -1.450 174.784 176.117 0.195 0.000 1.028 87 I CA -1.983 59.422 61.300 0.176 0.000 1.082 87 I CB 3.350 41.464 38.000 0.190 0.000 1.264 87 I HN 0.772 9.123 8.210 0.234 0.000 0.429 88 G N 1.133 109.999 108.800 0.109 0.000 2.535 88 G HA2 0.465 nan 3.960 nan 0.000 0.303 88 G HA3 0.465 nan 3.960 nan 0.000 0.303 88 G C -1.110 173.705 174.900 -0.142 0.000 1.237 88 G CA -2.123 42.980 45.100 0.005 0.000 0.986 88 G HN 0.060 8.753 8.290 0.083 -0.354 0.494 89 S N -0.397 114.992 115.700 -0.519 0.000 2.572 89 S HA -0.250 nan 4.470 nan 0.000 0.279 89 S C 1.359 175.863 174.600 -0.162 0.000 1.341 89 S CA 0.846 58.739 58.200 -0.512 0.000 1.043 89 S CB 0.149 63.020 63.200 -0.548 0.000 0.887 89 S HN -0.276 7.731 8.310 -0.504 0.000 0.516 90 G N 2.861 111.618 108.800 -0.071 0.000 2.155 90 G HA2 -0.354 nan 3.960 nan 0.000 0.257 90 G HA3 -0.354 nan 3.960 nan 0.000 0.257 90 G C -0.470 174.435 174.900 0.008 0.000 0.983 90 G CA 0.548 45.638 45.100 -0.018 0.000 0.676 90 G HN 0.247 8.508 8.290 -0.049 0.000 0.528 91 E N -1.282 118.938 120.200 0.034 0.000 2.235 91 E HA 0.309 nan 4.350 nan 0.000 0.265 91 E C -1.592 175.056 176.600 0.079 0.000 0.940 91 E CA -1.356 55.075 56.400 0.051 0.000 0.819 91 E CB 2.897 32.633 29.700 0.061 0.000 1.206 91 E HN -0.582 7.767 8.360 0.047 0.039 0.409 92 K N -1.241 119.197 120.400 0.063 0.000 2.466 92 K HA 0.721 nan 4.320 nan 0.000 0.260 92 K C -1.571 175.063 176.600 0.056 0.000 1.011 92 K CA -1.642 54.684 56.287 0.065 0.000 0.871 92 K CB 2.438 34.961 32.500 0.038 0.000 1.404 92 K HN -0.053 8.226 8.250 0.049 0.000 0.450 93 D N -1.801 118.628 120.400 0.048 0.000 2.623 93 D HA 0.251 nan 4.640 nan 0.000 0.241 93 D C -2.473 173.826 176.300 -0.001 0.000 1.241 93 D CA -0.581 53.441 54.000 0.037 0.000 0.788 93 D CB 3.987 44.833 40.800 0.076 0.000 1.413 93 D HN 0.224 8.621 8.370 0.045 0.000 0.429 94 S N 0.914 116.601 115.700 -0.020 0.000 2.548 94 S HA 0.853 nan 4.470 nan 0.000 0.286 94 S C -1.733 172.838 174.600 -0.048 0.000 1.098 94 S CA -1.450 56.712 58.200 -0.063 0.000 0.930 94 S CB 2.165 65.319 63.200 -0.076 0.000 1.070 94 S HN -0.017 8.288 8.310 -0.008 0.000 0.480 95 V N 4.687 124.561 119.914 -0.066 0.000 2.686 95 V HA 0.371 nan 4.120 nan 0.000 0.306 95 V C -2.230 173.864 176.094 -0.001 0.000 1.065 95 V CA -0.967 61.330 62.300 -0.006 0.000 0.894 95 V CB 4.422 36.282 31.823 0.062 0.000 1.004 95 V HN 0.492 8.608 8.190 -0.124 0.000 0.424 96 T N 10.123 124.687 114.554 0.017 0.000 2.807 96 T HA 0.852 nan 4.350 nan 0.000 0.279 96 T C -1.374 173.384 174.700 0.098 0.000 0.993 96 T CA -0.859 61.223 62.100 -0.030 0.000 0.970 96 T CB 0.359 69.175 68.868 -0.088 0.000 0.950 96 T HN -0.191 8.059 8.240 0.017 0.000 0.441 97 F N 3.260 123.224 119.950 0.023 0.000 2.611 97 F HA 0.387 nan 4.527 nan 0.000 0.324 97 F C -2.243 173.581 175.800 0.039 0.000 1.061 97 F CA -2.945 55.075 58.000 0.034 0.000 0.954 97 F CB 2.596 41.630 39.000 0.056 0.000 1.301 97 F HN 0.533 8.580 8.300 -0.422 0.000 0.482 98 D N 0.341 120.850 120.400 0.183 0.000 2.325 98 D HA 0.037 nan 4.640 nan 0.000 0.251 98 D C 1.337 177.719 176.300 0.135 0.000 1.196 98 D CA -0.127 53.927 54.000 0.090 0.000 0.866 98 D CB 0.299 41.154 40.800 0.091 0.000 1.101 98 D HN -0.018 8.518 8.370 0.277 0.000 0.476 99 V N 6.803 126.738 119.914 0.036 0.000 2.720 99 V HA -0.321 nan 4.120 nan 0.000 0.256 99 V C 1.690 177.821 176.094 0.063 0.000 1.082 99 V CA 2.962 65.290 62.300 0.047 0.000 1.101 99 V CB -0.462 31.351 31.823 -0.016 0.000 0.693 99 V HN 0.319 8.499 8.190 -0.018 0.000 0.479 100 S N 0.204 115.937 115.700 0.056 0.000 2.500 100 S HA -0.195 nan 4.470 nan 0.000 0.239 100 S C 0.956 175.595 174.600 0.064 0.000 0.989 100 S CA 2.783 61.015 58.200 0.053 0.000 0.951 100 S CB -0.537 62.688 63.200 0.043 0.000 0.759 100 S HN -0.330 8.149 8.310 0.046 -0.141 0.523 101 K N -0.533 119.916 120.400 0.081 0.000 2.444 101 K HA -0.030 nan 4.320 nan 0.000 0.193 101 K C -0.537 176.088 176.600 0.042 0.000 1.024 101 K CA 0.315 56.645 56.287 0.070 0.000 1.077 101 K CB 0.520 33.069 32.500 0.082 0.000 0.833 101 K HN -0.444 7.700 8.250 0.108 0.170 0.517 102 L N -0.158 121.083 121.223 0.029 0.000 2.322 102 L HA 0.246 nan 4.340 nan 0.000 0.281 102 L C -1.119 175.829 176.870 0.129 0.000 1.014 102 L CA -0.935 53.906 54.840 0.001 0.000 0.815 102 L CB 1.176 43.153 42.059 -0.137 0.000 1.247 102 L HN -0.346 7.722 8.230 0.052 0.193 0.421 103 K N 2.052 122.604 120.400 0.254 0.000 2.203 103 K HA 0.435 nan 4.320 nan 0.000 0.251 103 K C -0.709 176.001 176.600 0.183 0.000 0.944 103 K CA -1.537 54.855 56.287 0.176 0.000 0.829 103 K CB 1.939 34.519 32.500 0.134 0.000 1.125 103 K HN 0.651 9.159 8.250 0.430 0.000 0.430 104 E N 1.144 121.410 120.200 0.110 0.000 2.398 104 E HA -0.206 nan 4.350 nan 0.000 0.263 104 E C 0.630 177.263 176.600 0.055 0.000 1.046 104 E CA 0.525 56.976 56.400 0.085 0.000 0.908 104 E CB -0.274 29.459 29.700 0.056 0.000 0.963 104 E HN 0.332 8.745 8.360 0.088 0.000 0.431 105 G N 1.727 110.547 108.800 0.034 0.000 2.176 105 G HA2 -0.493 nan 3.960 nan 0.000 0.253 105 G HA3 -0.493 nan 3.960 nan 0.000 0.253 105 G C -0.896 173.978 174.900 -0.043 0.000 0.979 105 G CA -0.078 45.021 45.100 -0.000 0.000 0.641 105 G HN 0.633 8.948 8.290 0.042 0.000 0.530 106 E N 0.816 120.970 120.200 -0.078 0.000 2.199 106 E HA 0.246 nan 4.350 nan 0.000 0.269 106 E C -1.416 174.924 176.600 -0.433 0.000 0.899 106 E CA -1.455 54.784 56.400 -0.268 0.000 0.772 106 E CB 1.968 31.452 29.700 -0.359 0.000 1.155 106 E HN -0.603 7.703 8.360 -0.004 0.051 0.408 107 Q N 3.763 123.319 119.800 -0.407 0.000 2.294 107 Q HA 0.331 nan 4.340 nan 0.000 0.257 107 Q C -0.344 175.381 176.000 -0.459 0.000 0.955 107 Q CA -0.215 55.406 55.803 -0.304 0.000 0.936 107 Q CB 0.848 29.490 28.738 -0.161 0.000 1.188 107 Q HN 0.467 8.535 8.270 -0.337 0.000 0.420 108 Y N 3.872 124.183 120.300 0.019 0.000 2.487 108 Y HA 0.685 nan 4.550 nan 0.000 0.337 108 Y C -0.951 174.970 175.900 0.035 0.000 1.076 108 Y CA -2.092 56.024 58.100 0.028 0.000 1.115 108 Y CB 3.074 41.556 38.460 0.036 0.000 1.235 108 Y HN -0.203 8.103 8.280 0.044 0.000 0.468 109 M N -0.382 119.346 119.600 0.214 0.000 2.393 109 M HA 0.643 nan 4.480 nan 0.000 0.299 109 M C -1.775 174.641 176.300 0.194 0.000 1.103 109 M CA -1.687 53.691 55.300 0.130 0.000 0.910 109 M CB 3.787 36.422 32.600 0.058 0.000 1.659 109 M HN 0.575 9.023 8.290 0.264 0.000 0.445 110 F N -1.497 118.432 119.950 -0.034 0.000 2.432 110 F HA 1.008 nan 4.527 nan 0.000 0.329 110 F C -2.286 173.446 175.800 -0.114 0.000 1.076 110 F CA -2.309 55.390 58.000 -0.501 0.000 1.018 110 F CB 1.638 40.096 39.000 -0.902 0.000 1.201 110 F HN 0.528 8.671 8.300 -0.261 0.000 0.489 111 F N -4.222 115.665 119.950 -0.106 0.000 3.122 111 F HA 0.663 nan 4.527 nan 0.000 0.325 111 F C -2.720 173.245 175.800 0.275 0.000 1.162 111 F CA -1.764 56.311 58.000 0.125 0.000 0.876 111 F CB 1.698 40.695 39.000 -0.006 0.000 1.429 111 F HN 0.153 7.960 8.300 -0.821 0.000 0.484 112 C N -0.158 119.432 119.300 0.482 0.000 2.417 112 C HA 0.582 nan 4.460 nan 0.000 0.324 112 C C -0.399 174.818 174.990 0.378 0.000 1.240 112 C CA -1.910 57.319 59.018 0.353 0.000 1.632 112 C CB 2.820 30.720 27.740 0.267 0.000 2.241 112 C HN 0.050 8.584 8.230 0.507 0.000 0.499 113 T N 2.445 117.170 114.554 0.285 0.000 3.086 113 T HA 0.166 nan 4.350 nan 0.000 0.250 113 T C 0.346 175.041 174.700 -0.007 0.000 1.074 113 T CA -0.842 61.384 62.100 0.210 0.000 0.988 113 T CB 0.110 69.106 68.868 0.214 0.000 0.988 113 T HN 0.219 8.910 8.240 0.239 -0.308 0.530 114 F N 5.838 125.685 119.950 -0.171 0.000 2.602 114 F HA 0.064 nan 4.527 nan 0.000 0.385 114 F C -2.068 173.315 175.800 -0.695 0.000 1.063 114 F CA -2.356 55.268 58.000 -0.627 0.000 1.233 114 F CB 0.876 39.515 39.000 -0.602 0.000 1.067 114 F HN -0.920 7.532 8.300 0.254 0.000 0.564 115 P HA -0.243 nan 4.420 nan 0.000 0.258 115 P C -0.723 176.448 177.300 -0.215 0.000 1.172 115 P CA 1.539 64.289 63.100 -0.584 0.000 0.762 115 P CB -0.523 30.788 31.700 -0.649 0.000 0.764 116 G N 3.862 112.619 108.800 -0.072 0.000 2.299 116 G HA2 -0.445 nan 3.960 nan 0.000 0.237 116 G HA3 -0.445 nan 3.960 nan 0.000 0.237 116 G C 1.269 176.272 174.900 0.172 0.000 1.027 116 G CA 0.594 45.724 45.100 0.051 0.000 0.619 116 G HN 0.561 8.792 8.290 -0.099 0.000 0.513 117 H N 2.561 121.676 119.070 0.075 0.000 2.421 117 H HA -0.329 nan 4.556 nan 0.000 0.298 117 H C 1.738 177.083 175.328 0.028 0.000 1.087 117 H CA 2.684 58.772 56.048 0.066 0.000 1.330 117 H CB 0.092 29.927 29.762 0.122 0.000 1.388 117 H HN 0.185 8.484 8.280 0.176 0.086 0.526 118 S N -0.967 114.832 115.700 0.164 0.000 2.507 118 S HA -0.219 nan 4.470 nan 0.000 0.235 118 S C 0.655 175.272 174.600 0.028 0.000 0.988 118 S CA 1.944 60.210 58.200 0.110 0.000 0.944 118 S CB -0.688 62.550 63.200 0.063 0.000 0.762 118 S HN 0.093 8.493 8.310 0.151 0.000 0.526 119 A N 1.053 123.885 122.820 0.019 0.000 1.948 119 A HA -0.190 nan 4.320 nan 0.000 0.220 119 A C 0.820 178.397 177.584 -0.011 0.000 1.177 119 A CA 2.395 54.428 52.037 -0.007 0.000 0.636 119 A CB 0.201 19.202 19.000 0.002 0.000 0.815 119 A HN -0.413 7.722 8.150 0.042 0.040 0.449 120 L N -7.146 114.069 121.223 -0.012 0.000 2.766 120 L HA 0.143 nan 4.340 nan 0.000 0.241 120 L C 0.667 177.522 176.870 -0.024 0.000 1.080 120 L CA -0.206 54.618 54.840 -0.027 0.000 0.909 120 L CB 1.395 43.423 42.059 -0.050 0.000 1.277 120 L HN -0.552 7.665 8.230 -0.004 0.011 0.510 121 M N 1.233 120.805 119.600 -0.047 0.000 3.176 121 M HA 0.022 nan 4.480 nan 0.000 0.284 121 M C -1.922 174.519 176.300 0.236 0.000 1.392 121 M CA 0.378 55.646 55.300 -0.054 0.000 1.520 121 M CB -1.696 30.616 32.600 -0.480 0.000 1.100 121 M HN 0.109 8.275 8.290 -0.034 0.104 0.555 122 K N -1.294 119.208 120.400 0.170 0.000 2.532 122 K HA 0.721 nan 4.320 nan 0.000 0.265 122 K C -1.259 175.122 176.600 -0.365 0.000 0.948 122 K CA -1.771 54.509 56.287 -0.012 0.000 0.842 122 K CB 3.990 36.466 32.500 -0.040 0.000 1.392 122 K HN -0.301 7.993 8.250 0.128 0.032 0.436 123 G N -0.900 107.333 108.800 -0.945 0.000 2.623 123 G HA2 0.347 nan 3.960 nan 0.000 0.290 123 G HA3 0.347 nan 3.960 nan 0.000 0.290 123 G C -1.780 172.659 174.900 -0.768 0.000 1.437 123 G CA 0.332 44.763 45.100 -1.115 0.000 0.798 123 G HN 0.260 8.012 8.290 -0.896 0.000 0.488 124 T N -1.239 113.196 114.554 -0.199 0.000 2.882 124 T HA 0.612 nan 4.350 nan 0.000 0.287 124 T C -1.386 173.503 174.700 0.316 0.000 0.992 124 T CA -1.782 60.348 62.100 0.051 0.000 1.076 124 T CB 1.118 70.022 68.868 0.060 0.000 0.961 124 T HN 0.477 8.575 8.240 -0.088 0.090 0.490 125 L N 3.231 124.650 121.223 0.327 0.000 2.365 125 L HA 0.840 nan 4.340 nan 0.000 0.273 125 L C -2.566 174.459 176.870 0.259 0.000 1.000 125 L CA -1.014 54.017 54.840 0.318 0.000 0.819 125 L CB 3.077 45.331 42.059 0.323 0.000 1.284 125 L HN 0.097 8.487 8.230 0.266 0.000 0.418 126 T N 5.141 119.797 114.554 0.170 0.000 2.942 126 T HA 0.377 nan 4.350 nan 0.000 0.327 126 T C -1.846 172.905 174.700 0.086 0.000 1.360 126 T CA -0.819 61.386 62.100 0.175 0.000 1.055 126 T CB 2.877 71.824 68.868 0.132 0.000 1.261 126 T HN -0.039 8.270 8.240 0.115 0.000 0.485 127 L N 6.275 127.561 121.223 0.104 0.000 2.360 127 L HA 0.439 nan 4.340 nan 0.000 0.276 127 L C -0.784 176.112 176.870 0.044 0.000 1.121 127 L CA 0.689 55.559 54.840 0.050 0.000 0.845 127 L CB 0.501 42.603 42.059 0.071 0.000 1.143 127 L HN 0.501 8.835 8.230 0.172 0.000 0.452 128 K N 0.000 120.413 120.400 0.022 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.302 56.287 0.024 0.000 0.838 128 K CB 0.000 32.515 32.500 0.025 0.000 1.064 128 K HN 0.000 8.253 8.250 0.006 0.000 0.543