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 1sql_1_P DATA FIRST_RESID 0 DATA SEQUENCE LGDKLILKGL KFYGFHGAIA EERTLGQMFL VDIDAWVSLK KAGESDNLED DATA SEQUENCE TISYVDIFSL AKEIVEGSPR NLLETVAELI ASKTLEKFHQ INAVRVKLSK DATA SEQUENCE PNVALIKSTI DYLGVDIFRQ RN 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 177.138 176.870 0.447 0.000 1.165 0 L CA 0.000 55.076 54.840 0.393 0.000 0.813 0 L CB 0.000 42.108 42.059 0.081 0.000 0.961 1 G N 3.734 112.672 108.800 0.231 0.000 2.648 1 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.357 1 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.357 1 G C -0.373 174.609 174.900 0.137 0.000 1.342 1 G CA 0.700 45.897 45.100 0.162 0.000 0.978 1 G HN 0.858 nan 8.290 nan 0.000 0.532 2 D N 2.272 122.739 120.400 0.112 0.000 2.458 2 D HA 0.467 5.106 4.640 -0.000 0.000 0.243 2 D C 0.826 177.121 176.300 -0.009 0.000 1.146 2 D CA 1.161 55.191 54.000 0.050 0.000 0.877 2 D CB 0.728 41.562 40.800 0.057 0.000 1.176 2 D HN 0.792 nan 8.370 nan 0.000 0.461 3 K N 0.374 120.712 120.400 -0.104 0.000 2.597 3 K HA 0.471 4.791 4.320 -0.000 0.000 0.282 3 K C -1.328 175.182 176.600 -0.150 0.000 0.975 3 K CA -0.915 55.243 56.287 -0.214 0.000 0.867 3 K CB 1.012 33.154 32.500 -0.597 0.000 1.465 3 K HN 0.173 nan 8.250 nan 0.000 0.417 4 L N 1.730 122.876 121.223 -0.128 0.000 2.334 4 L HA 0.465 4.805 4.340 -0.000 0.000 0.277 4 L C -0.618 176.191 176.870 -0.100 0.000 1.075 4 L CA -1.180 53.627 54.840 -0.054 0.000 0.804 4 L CB 0.773 42.831 42.059 -0.002 0.000 1.174 4 L HN 0.496 nan 8.230 nan 0.000 0.438 5 I N 3.819 124.344 120.570 -0.076 0.000 2.418 5 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 5 I C -0.749 175.319 176.117 -0.083 0.000 1.008 5 I CA -0.074 61.167 61.300 -0.098 0.000 1.104 5 I CB 1.735 39.669 38.000 -0.110 0.000 1.264 5 I HN 0.283 nan 8.210 nan 0.000 0.438 6 L N 6.948 128.144 121.223 -0.044 0.000 2.318 6 L HA 0.525 4.864 4.340 -0.000 0.000 0.277 6 L C -0.085 176.773 176.870 -0.021 0.000 1.008 6 L CA -0.204 54.627 54.840 -0.014 0.000 0.846 6 L CB 0.964 43.073 42.059 0.083 0.000 1.220 6 L HN 0.432 nan 8.230 nan 0.000 0.423 7 K N 1.945 122.314 120.400 -0.051 0.000 2.244 7 K HA 0.611 4.930 4.320 -0.000 0.000 0.260 7 K C 0.742 177.304 176.600 -0.062 0.000 0.951 7 K CA -0.131 56.125 56.287 -0.052 0.000 0.826 7 K CB 1.557 34.023 32.500 -0.057 0.000 1.108 7 K HN 0.658 nan 8.250 nan 0.000 0.433 8 G N 3.093 111.851 108.800 -0.071 0.000 2.221 8 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.265 8 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.265 8 G C -0.339 174.484 174.900 -0.129 0.000 1.041 8 G CA -0.233 44.811 45.100 -0.094 0.000 0.807 8 G HN 0.382 nan 8.290 nan 0.000 0.502 9 L N 0.414 121.548 121.223 -0.148 0.000 2.500 9 L HA 0.305 4.645 4.340 -0.000 0.000 0.272 9 L C 0.932 177.510 176.870 -0.488 0.000 1.149 9 L CA 0.747 55.396 54.840 -0.319 0.000 0.897 9 L CB 0.457 42.342 42.059 -0.290 0.000 1.178 9 L HN 0.227 nan 8.230 nan 0.000 0.473 10 K N 4.521 124.622 120.400 -0.498 0.000 2.265 10 K HA 0.611 4.931 4.320 -0.000 0.000 0.267 10 K C -1.156 175.223 176.600 -0.368 0.000 0.994 10 K CA -0.347 55.753 56.287 -0.312 0.000 0.860 10 K CB 1.169 33.594 32.500 -0.125 0.000 1.099 10 K HN 0.152 nan 8.250 nan 0.000 0.448 11 F N 1.270 121.294 119.950 0.123 0.000 2.588 11 F HA 0.284 4.811 4.527 -0.000 0.000 0.310 11 F C -0.477 175.441 175.800 0.195 0.000 1.082 11 F CA -1.141 56.940 58.000 0.136 0.000 0.929 11 F CB 0.990 40.033 39.000 0.072 0.000 1.254 11 F HN 0.365 nan 8.300 nan 0.000 0.455 12 Y N 0.815 121.275 120.300 0.267 0.000 2.323 12 Y HA 0.699 5.249 4.550 -0.000 0.000 0.331 12 Y C 0.182 176.109 175.900 0.045 0.000 1.092 12 Y CA -0.119 58.053 58.100 0.119 0.000 1.150 12 Y CB 1.224 39.692 38.460 0.013 0.000 1.200 12 Y HN 0.701 nan 8.280 nan 0.000 0.472 13 G N 2.964 111.598 108.800 -0.277 0.000 2.721 13 G HA2 0.398 4.358 3.960 -0.000 0.000 0.296 13 G HA3 0.398 4.358 3.960 -0.000 0.000 0.296 13 G C -1.653 172.829 174.900 -0.697 0.000 1.383 13 G CA -0.787 44.078 45.100 -0.392 0.000 0.788 13 G HN 0.443 nan 8.290 nan 0.000 0.500 14 F N 0.790 120.471 119.950 -0.447 0.000 2.835 14 F HA 0.345 4.872 4.527 0.000 0.000 0.342 14 F C 0.705 176.382 175.800 -0.204 0.000 1.202 14 F CA -0.716 57.157 58.000 -0.212 0.000 1.240 14 F CB 0.165 39.101 39.000 -0.107 0.000 1.005 14 F HN 0.182 nan 8.300 nan 0.000 0.507 15 H N 0.620 119.785 119.070 0.159 0.000 2.607 15 H HA 0.706 5.262 4.556 -0.000 0.000 0.367 15 H C 0.776 176.241 175.328 0.228 0.000 1.181 15 H CA 0.155 56.273 56.048 0.117 0.000 1.402 15 H CB 1.068 30.774 29.762 -0.093 0.000 1.474 15 H HN 0.389 nan 8.280 nan 0.000 0.596 16 G N -1.222 107.739 108.800 0.268 0.000 2.317 16 G HA2 0.230 4.189 3.960 -0.000 0.000 0.445 16 G HA3 0.230 4.189 3.960 -0.000 0.000 0.445 16 G C 0.126 175.100 174.900 0.123 0.000 1.486 16 G CA -0.084 45.126 45.100 0.184 0.000 0.991 16 G HN 0.672 nan 8.290 nan 0.000 0.660 17 A N -0.286 122.589 122.820 0.091 0.000 1.984 17 A HA 0.541 4.861 4.320 -0.000 0.000 0.214 17 A C 1.197 178.816 177.584 0.058 0.000 1.173 17 A CA 1.049 53.126 52.037 0.067 0.000 0.673 17 A CB -0.221 18.811 19.000 0.053 0.000 0.830 17 A HN 0.935 nan 8.150 nan 0.000 0.453 18 I N 0.368 120.973 120.570 0.057 0.000 2.556 18 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 18 I C 1.681 177.831 176.117 0.056 0.000 1.114 18 I CA 0.349 61.678 61.300 0.048 0.000 1.418 18 I CB 0.901 38.926 38.000 0.040 0.000 1.394 18 I HN 0.257 nan 8.210 nan 0.000 0.552 19 A N 5.166 128.014 122.820 0.048 0.000 1.884 19 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 19 A C 2.034 179.654 177.584 0.061 0.000 1.197 19 A CA 1.892 53.959 52.037 0.050 0.000 0.637 19 A CB -0.696 18.326 19.000 0.038 0.000 0.827 19 A HN 0.799 nan 8.150 nan 0.000 0.450 20 E N -0.174 120.059 120.200 0.054 0.000 2.160 20 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 20 E C 1.951 178.600 176.600 0.081 0.000 0.991 20 E CA 1.455 57.892 56.400 0.061 0.000 0.810 20 E CB -0.183 29.545 29.700 0.046 0.000 0.742 20 E HN 0.770 nan 8.360 nan 0.000 0.466 21 E N -0.008 120.238 120.200 0.076 0.000 2.072 21 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 21 E C 2.048 178.738 176.600 0.150 0.000 0.985 21 E CA 0.526 56.976 56.400 0.083 0.000 0.801 21 E CB 0.097 29.841 29.700 0.072 0.000 0.750 21 E HN 0.067 nan 8.360 nan 0.000 0.452 22 R N 0.118 120.709 120.500 0.152 0.000 2.096 22 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 22 R C 2.249 178.696 176.300 0.245 0.000 1.127 22 R CA 1.208 57.423 56.100 0.191 0.000 0.968 22 R CB -0.854 29.511 30.300 0.109 0.000 0.861 22 R HN 0.197 nan 8.270 nan 0.000 0.440 23 T N 1.454 116.117 114.554 0.181 0.000 2.809 23 T HA 0.066 4.416 4.350 -0.000 0.000 0.260 23 T C 2.028 176.904 174.700 0.294 0.000 1.039 23 T CA 0.745 62.944 62.100 0.164 0.000 1.141 23 T CB -0.017 68.909 68.868 0.098 0.000 0.869 23 T HN 0.099 nan 8.240 nan 0.000 0.437 24 L N 0.267 121.649 121.223 0.266 0.000 2.162 24 L HA 0.276 4.616 4.340 -0.000 0.000 0.205 24 L C 1.592 178.642 176.870 0.301 0.000 1.086 24 L CA 0.414 55.414 54.840 0.267 0.000 0.778 24 L CB -0.978 41.167 42.059 0.145 0.000 0.928 24 L HN 0.524 nan 8.230 nan 0.000 0.446 25 G N 0.466 109.343 108.800 0.129 0.000 0.000 25 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.000 25 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.000 25 G C -0.744 173.823 174.900 -0.554 0.000 0.000 25 G CA 0.019 44.831 45.100 -0.480 0.000 0.000 25 G HN 0.516 nan 8.290 nan 0.000 0.000 26 Q N -2.264 116.853 119.800 -1.137 0.000 2.874 26 Q HA 0.619 4.958 4.340 -0.000 0.000 0.303 26 Q C -0.789 174.579 176.000 -1.054 0.000 0.876 26 Q CA -1.269 53.978 55.803 -0.926 0.000 0.765 26 Q CB 0.516 28.912 28.738 -0.571 0.000 1.478 26 Q HN 0.723 nan 8.270 nan 0.000 0.434 27 M N 1.278 120.529 119.600 -0.581 0.000 2.211 27 M HA 0.449 4.929 4.480 -0.000 0.000 0.356 27 M C -1.186 174.843 176.300 -0.452 0.000 1.216 27 M CA 0.186 55.306 55.300 -0.299 0.000 1.134 27 M CB -0.210 32.333 32.600 -0.096 0.000 1.564 27 M HN 0.547 nan 8.290 nan 0.000 0.463 28 F N 2.643 122.550 119.950 -0.072 0.000 2.508 28 F HA 0.570 5.097 4.527 -0.001 0.000 0.325 28 F C -0.360 175.417 175.800 -0.038 0.000 1.090 28 F CA -0.918 57.068 58.000 -0.025 0.000 0.945 28 F CB 1.577 40.611 39.000 0.055 0.000 1.156 28 F HN 0.356 nan 8.300 nan 0.000 0.463 29 L N 3.867 125.128 121.223 0.064 0.000 2.313 29 L HA 0.845 5.185 4.340 -0.000 0.000 0.283 29 L C -1.299 175.544 176.870 -0.045 0.000 1.013 29 L CA -0.530 54.269 54.840 -0.068 0.000 0.816 29 L CB 1.463 43.397 42.059 -0.209 0.000 1.236 29 L HN 0.375 nan 8.230 nan 0.000 0.419 30 V N 3.098 122.983 119.914 -0.050 0.000 2.656 30 V HA 0.618 4.737 4.120 -0.000 0.000 0.307 30 V C -1.171 174.909 176.094 -0.024 0.000 1.051 30 V CA -0.727 61.574 62.300 0.001 0.000 0.893 30 V CB 1.885 33.775 31.823 0.111 0.000 0.999 30 V HN 0.639 nan 8.190 nan 0.000 0.426 31 D N 3.492 123.886 120.400 -0.009 0.000 2.505 31 D HA 0.724 5.364 4.640 -0.000 0.000 0.249 31 D C -0.854 175.466 176.300 0.033 0.000 1.082 31 D CA -0.083 53.915 54.000 -0.002 0.000 0.839 31 D CB 2.643 43.435 40.800 -0.013 0.000 1.317 31 D HN 0.421 nan 8.370 nan 0.000 0.497 32 I N 1.578 122.167 120.570 0.031 0.000 2.534 32 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 32 I C -1.046 175.063 176.117 -0.013 0.000 1.077 32 I CA -0.777 60.550 61.300 0.045 0.000 1.051 32 I CB 2.181 40.225 38.000 0.075 0.000 1.234 32 I HN 0.015 nan 8.210 nan 0.000 0.425 33 D N 5.700 126.071 120.400 -0.047 0.000 2.408 33 D HA 0.577 5.217 4.640 -0.000 0.000 0.243 33 D C -0.501 175.655 176.300 -0.240 0.000 1.075 33 D CA -0.137 53.701 54.000 -0.270 0.000 0.832 33 D CB 2.178 42.662 40.800 -0.527 0.000 1.162 33 D HN 0.530 nan 8.370 nan 0.000 0.515 34 A N 3.312 126.007 122.820 -0.209 0.000 2.277 34 A HA 0.321 4.641 4.320 -0.000 0.000 0.318 34 A C -0.526 177.035 177.584 -0.039 0.000 1.339 34 A CA -0.836 51.193 52.037 -0.014 0.000 0.875 34 A CB 0.513 19.531 19.000 0.030 0.000 1.158 34 A HN 0.467 nan 8.150 nan 0.000 0.514 35 W N 2.642 124.000 121.300 0.097 0.000 2.368 35 W HA 0.431 5.090 4.660 -0.000 0.000 0.316 35 W C -0.205 176.357 176.519 0.072 0.000 1.375 35 W CA 0.365 57.766 57.345 0.094 0.000 1.261 35 W CB 1.332 30.873 29.460 0.135 0.000 1.298 35 W HN 0.499 nan 8.180 nan 0.000 0.539 36 V N 3.447 123.492 119.914 0.217 0.000 3.108 36 V HA 0.151 4.270 4.120 -0.000 0.000 0.287 36 V C -0.533 175.625 176.094 0.107 0.000 1.436 36 V CA -0.607 61.781 62.300 0.147 0.000 1.001 36 V CB 2.137 34.016 31.823 0.094 0.000 1.141 36 V HN 0.400 nan 8.190 nan 0.000 0.443 37 S N 4.960 120.716 115.700 0.093 0.000 2.510 37 S HA 0.417 4.886 4.470 -0.000 0.000 0.279 37 S C 0.550 175.178 174.600 0.045 0.000 1.284 37 S CA -0.210 58.032 58.200 0.070 0.000 1.059 37 S CB 0.222 63.459 63.200 0.063 0.000 0.901 37 S HN 0.646 nan 8.310 nan 0.000 0.491 38 L N 4.948 126.193 121.223 0.036 0.000 2.693 38 L HA 0.279 4.618 4.340 -0.000 0.000 0.235 38 L C 2.162 179.042 176.870 0.016 0.000 1.127 38 L CA -0.121 54.730 54.840 0.019 0.000 0.914 38 L CB -0.180 41.887 42.059 0.013 0.000 1.193 38 L HN 0.645 nan 8.230 nan 0.000 0.502 39 K N 1.609 122.022 120.400 0.022 0.000 2.063 39 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 39 K C 2.108 178.716 176.600 0.014 0.000 1.048 39 K CA 1.650 57.948 56.287 0.018 0.000 0.928 39 K CB 0.144 32.658 32.500 0.022 0.000 0.713 39 K HN 0.133 nan 8.250 nan 0.000 0.442 40 K N 0.073 120.482 120.400 0.015 0.000 2.009 40 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 40 K C 1.998 178.601 176.600 0.005 0.000 1.049 40 K CA 1.485 57.778 56.287 0.011 0.000 0.929 40 K CB -0.272 32.236 32.500 0.013 0.000 0.714 40 K HN 0.239 nan 8.250 nan 0.000 0.440 41 A N 0.608 123.429 122.820 0.001 0.000 1.902 41 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 41 A C 2.375 179.956 177.584 -0.006 0.000 1.181 41 A CA 1.845 53.877 52.037 -0.007 0.000 0.623 41 A CB -1.252 17.739 19.000 -0.016 0.000 0.818 41 A HN 0.582 nan 8.150 nan 0.000 0.443 42 G N -0.657 108.143 108.800 -0.000 0.000 2.448 42 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 42 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 42 G C 1.378 176.279 174.900 0.001 0.000 1.127 42 G CA 1.025 46.125 45.100 0.001 0.000 0.766 42 G HN 0.683 nan 8.290 nan 0.000 0.552 43 E N -0.018 120.183 120.200 0.002 0.000 2.364 43 E HA 0.013 4.362 4.350 -0.000 0.000 0.196 43 E C 2.614 179.215 176.600 0.000 0.000 0.990 43 E CA 0.722 57.123 56.400 0.003 0.000 0.886 43 E CB 0.296 29.999 29.700 0.005 0.000 0.866 43 E HN 0.558 nan 8.360 nan 0.000 0.493 44 S N 0.240 115.939 115.700 -0.001 0.000 2.475 44 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 44 S C 0.838 175.433 174.600 -0.007 0.000 1.042 44 S CA 0.594 58.792 58.200 -0.003 0.000 0.935 44 S CB 0.316 63.515 63.200 -0.003 0.000 0.801 44 S HN 0.118 nan 8.310 nan 0.000 0.509 45 D N 0.975 121.369 120.400 -0.010 0.000 2.907 45 D HA -0.169 4.471 4.640 -0.000 0.000 0.226 45 D C -0.656 175.632 176.300 -0.019 0.000 1.141 45 D CA 0.715 54.706 54.000 -0.014 0.000 0.779 45 D CB -1.939 38.855 40.800 -0.010 0.000 1.095 45 D HN 0.539 nan 8.370 nan 0.000 0.430 46 N N 0.623 119.311 118.700 -0.020 0.000 2.446 46 N HA 0.163 4.902 4.740 -0.000 0.000 0.265 46 N C 1.022 176.511 175.510 -0.035 0.000 0.975 46 N CA -0.764 52.271 53.050 -0.024 0.000 0.928 46 N CB 0.895 39.373 38.487 -0.015 0.000 1.160 46 N HN 0.079 nan 8.380 nan 0.000 0.495 47 L N 3.292 124.487 121.223 -0.047 0.000 2.129 47 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 47 L C 1.025 177.860 176.870 -0.058 0.000 1.087 47 L CA 1.944 56.743 54.840 -0.069 0.000 0.757 47 L CB -0.474 41.538 42.059 -0.079 0.000 0.896 47 L HN 0.692 nan 8.230 nan 0.000 0.434 48 E N -0.571 119.607 120.200 -0.036 0.000 2.333 48 E HA -0.192 4.157 4.350 -0.000 0.000 0.198 48 E C 1.141 177.731 176.600 -0.017 0.000 1.007 48 E CA 1.013 57.399 56.400 -0.022 0.000 0.845 48 E CB 0.030 29.723 29.700 -0.011 0.000 0.766 48 E HN 0.486 nan 8.360 nan 0.000 0.507 49 D N -0.318 120.070 120.400 -0.020 0.000 2.340 49 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 49 D C 0.670 176.959 176.300 -0.017 0.000 1.039 49 D CA 0.574 54.567 54.000 -0.011 0.000 0.866 49 D CB 0.512 41.308 40.800 -0.007 0.000 0.913 49 D HN 0.029 nan 8.370 nan 0.000 0.523 50 T N -1.134 113.395 114.554 -0.041 0.000 2.604 50 T HA 0.612 4.962 4.350 -0.000 0.000 0.267 50 T C -1.456 173.185 174.700 -0.098 0.000 0.923 50 T CA -0.599 61.466 62.100 -0.059 0.000 1.077 50 T CB 0.914 69.737 68.868 -0.074 0.000 1.392 50 T HN -0.271 nan 8.240 nan 0.000 0.531 51 I N 1.737 122.214 120.570 -0.156 0.000 2.465 51 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 51 I C 0.099 176.024 176.117 -0.321 0.000 1.014 51 I CA -0.478 60.652 61.300 -0.283 0.000 1.093 51 I CB 1.968 39.726 38.000 -0.402 0.000 1.267 51 I HN 0.526 nan 8.210 nan 0.000 0.431 52 S N 4.849 120.338 115.700 -0.350 0.000 2.510 52 S HA 0.103 4.573 4.470 -0.000 0.000 0.279 52 S C 1.090 175.500 174.600 -0.315 0.000 1.284 52 S CA -0.145 57.827 58.200 -0.380 0.000 1.059 52 S CB 0.153 63.190 63.200 -0.271 0.000 0.901 52 S HN 0.558 nan 8.310 nan 0.000 0.491 53 Y N 3.298 123.537 120.300 -0.101 0.000 2.574 53 Y HA 0.095 4.645 4.550 -0.001 0.000 0.294 53 Y C 1.584 177.500 175.900 0.028 0.000 1.142 53 Y CA 0.253 58.320 58.100 -0.055 0.000 1.314 53 Y CB -0.521 37.914 38.460 -0.041 0.000 0.991 53 Y HN 0.422 nan 8.280 nan 0.000 0.555 54 V N 1.000 121.050 119.914 0.227 0.000 2.488 54 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 54 V C 1.682 177.924 176.094 0.247 0.000 1.046 54 V CA 1.981 64.431 62.300 0.250 0.000 1.053 54 V CB -0.442 31.456 31.823 0.125 0.000 0.679 54 V HN 0.360 nan 8.190 nan 0.000 0.458 55 D N 0.153 120.628 120.400 0.124 0.000 2.178 55 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 55 D C 2.020 178.483 176.300 0.271 0.000 0.974 55 D CA 1.149 55.264 54.000 0.191 0.000 0.841 55 D CB -0.079 40.826 40.800 0.174 0.000 0.953 55 D HN 0.393 nan 8.370 nan 0.000 0.478 56 I N -0.066 120.595 120.570 0.152 0.000 2.353 56 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 56 I C 2.134 178.403 176.117 0.253 0.000 1.119 56 I CA 0.416 61.846 61.300 0.218 0.000 1.417 56 I CB -0.148 37.906 38.000 0.091 0.000 1.078 56 I HN -0.099 nan 8.210 nan 0.000 0.421 57 F N 1.746 121.790 119.950 0.157 0.000 2.075 57 F HA -0.229 4.297 4.527 -0.000 0.000 0.297 57 F C 2.652 178.556 175.800 0.173 0.000 1.113 57 F CA 1.864 59.979 58.000 0.191 0.000 1.218 57 F CB -0.320 38.792 39.000 0.186 0.000 0.984 57 F HN -0.087 nan 8.300 nan 0.000 0.472 58 S N 1.441 117.287 115.700 0.243 0.000 2.359 58 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 58 S C 2.094 176.654 174.600 -0.067 0.000 1.035 58 S CA 1.595 59.842 58.200 0.078 0.000 1.018 58 S CB -0.936 62.371 63.200 0.177 0.000 0.876 58 S HN 0.578 nan 8.310 nan 0.000 0.448 59 L N 1.271 122.508 121.223 0.023 0.000 2.012 59 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 59 L C 2.448 179.251 176.870 -0.111 0.000 1.073 59 L CA 1.715 56.548 54.840 -0.012 0.000 0.748 59 L CB -0.613 41.500 42.059 0.089 0.000 0.891 59 L HN 0.333 nan 8.230 nan 0.000 0.431 60 A N -0.092 122.652 122.820 -0.127 0.000 1.898 60 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 60 A C 2.377 179.647 177.584 -0.523 0.000 1.181 60 A CA 1.930 53.853 52.037 -0.190 0.000 0.620 60 A CB -0.608 18.375 19.000 -0.028 0.000 0.819 60 A HN 0.527 nan 8.150 nan 0.000 0.442 61 K N -0.164 119.715 120.400 -0.867 0.000 2.032 61 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 61 K C 2.039 178.174 176.600 -0.776 0.000 1.048 61 K CA 1.883 57.270 56.287 -1.500 0.000 0.927 61 K CB -0.210 31.639 32.500 -1.085 0.000 0.712 61 K HN 0.604 nan 8.250 nan 0.000 0.441 62 E N 0.242 120.185 120.200 -0.428 0.000 2.085 62 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 62 E C 1.952 178.430 176.600 -0.204 0.000 0.994 62 E CA 1.455 57.711 56.400 -0.240 0.000 0.801 62 E CB -0.026 29.586 29.700 -0.148 0.000 0.743 62 E HN 0.397 nan 8.360 nan 0.000 0.453 63 I N -0.026 120.414 120.570 -0.218 0.000 2.286 63 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 63 I C 2.216 178.244 176.117 -0.147 0.000 1.104 63 I CA 0.465 61.670 61.300 -0.157 0.000 1.397 63 I CB 0.045 37.958 38.000 -0.145 0.000 1.072 63 I HN 0.041 nan 8.210 nan 0.000 0.417 64 V N 0.639 120.411 119.914 -0.237 0.000 2.427 64 V HA -0.215 3.904 4.120 -0.000 0.000 0.248 64 V C 1.994 178.045 176.094 -0.071 0.000 1.051 64 V CA 1.700 63.917 62.300 -0.139 0.000 1.048 64 V CB -0.665 31.057 31.823 -0.168 0.000 0.666 64 V HN 0.441 nan 8.190 nan 0.000 0.456 65 E N 0.281 120.374 120.200 -0.178 0.000 2.481 65 E HA 0.134 4.484 4.350 -0.000 0.000 0.195 65 E C 1.482 178.083 176.600 0.001 0.000 1.047 65 E CA 0.424 56.788 56.400 -0.060 0.000 0.867 65 E CB 0.049 29.707 29.700 -0.071 0.000 0.858 65 E HN 0.651 nan 8.360 nan 0.000 0.513 66 G N 1.104 109.893 108.800 -0.018 0.000 2.546 66 G HA2 0.010 3.970 3.960 -0.000 0.000 0.239 66 G HA3 0.010 3.970 3.960 -0.000 0.000 0.239 66 G C -0.145 174.786 174.900 0.052 0.000 1.476 66 G CA -0.552 44.552 45.100 0.007 0.000 1.064 66 G HN 0.114 nan 8.290 nan 0.000 0.561 67 S N 1.771 117.493 115.700 0.036 0.000 2.702 67 S HA 0.117 4.586 4.470 -0.000 0.000 0.314 67 S C -1.792 172.884 174.600 0.127 0.000 1.244 67 S CA -0.783 57.443 58.200 0.044 0.000 1.058 67 S CB 0.092 63.302 63.200 0.017 0.000 0.783 67 S HN 0.373 nan 8.310 nan 0.000 0.503 68 P HA 0.284 nan 4.420 nan 0.000 0.275 68 P C -0.675 176.757 177.300 0.221 0.000 1.227 68 P CA -0.374 62.845 63.100 0.198 0.000 0.781 68 P CB 0.573 32.326 31.700 0.089 0.000 0.906 69 R N 2.357 123.063 120.500 0.342 0.000 2.912 69 R HA 0.348 4.687 4.340 -0.000 0.000 0.262 69 R C 1.135 177.513 176.300 0.130 0.000 1.057 69 R CA -0.928 55.241 56.100 0.115 0.000 0.981 69 R CB 0.572 30.846 30.300 -0.042 0.000 1.201 69 R HN 0.373 nan 8.270 nan 0.000 0.484 70 N N 0.307 119.051 118.700 0.073 0.000 2.207 70 N HA 0.061 4.801 4.740 -0.000 0.000 0.182 70 N C 0.337 175.894 175.510 0.079 0.000 1.020 70 N CA 0.921 54.019 53.050 0.081 0.000 0.858 70 N CB 0.270 38.789 38.487 0.053 0.000 0.991 70 N HN 0.310 nan 8.380 nan 0.000 0.427 71 L N 0.824 122.070 121.223 0.038 0.000 2.334 71 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 71 L C 1.424 178.288 176.870 -0.010 0.000 1.013 71 L CA -0.536 54.322 54.840 0.030 0.000 0.816 71 L CB 2.055 44.124 42.059 0.018 0.000 1.278 71 L HN -0.135 nan 8.230 nan 0.000 0.431 72 L N 0.591 121.833 121.223 0.031 0.000 2.141 72 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 72 L C 1.973 178.832 176.870 -0.018 0.000 1.094 72 L CA 0.946 55.794 54.840 0.014 0.000 0.763 72 L CB -0.189 41.926 42.059 0.093 0.000 0.908 72 L HN 0.722 nan 8.230 nan 0.000 0.437 73 E N -0.089 120.111 120.200 0.001 0.000 2.085 73 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 73 E C 2.158 178.740 176.600 -0.029 0.000 0.994 73 E CA 1.976 58.375 56.400 -0.001 0.000 0.801 73 E CB -0.294 29.411 29.700 0.009 0.000 0.743 73 E HN 0.361 nan 8.360 nan 0.000 0.453 74 T N -0.077 114.447 114.554 -0.050 0.000 2.737 74 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 74 T C 2.021 176.650 174.700 -0.118 0.000 1.038 74 T CA 1.235 63.292 62.100 -0.073 0.000 1.144 74 T CB -0.333 68.491 68.868 -0.073 0.000 0.866 74 T HN -0.030 nan 8.240 nan 0.000 0.434 75 V N 1.885 121.681 119.914 -0.196 0.000 2.343 75 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 75 V C 2.921 178.926 176.094 -0.149 0.000 1.051 75 V CA 1.742 63.880 62.300 -0.270 0.000 1.036 75 V CB -1.256 30.272 31.823 -0.493 0.000 0.654 75 V HN 0.534 nan 8.190 nan 0.000 0.451 76 A N -0.217 122.549 122.820 -0.091 0.000 1.902 76 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 76 A C 2.189 179.757 177.584 -0.026 0.000 1.181 76 A CA 1.982 53.998 52.037 -0.034 0.000 0.623 76 A CB -0.509 18.492 19.000 0.001 0.000 0.818 76 A HN 0.529 nan 8.150 nan 0.000 0.443 77 E N 0.128 120.307 120.200 -0.034 0.000 2.110 77 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 77 E C 1.849 178.427 176.600 -0.037 0.000 0.988 77 E CA 1.024 57.407 56.400 -0.028 0.000 0.804 77 E CB -0.327 29.356 29.700 -0.028 0.000 0.745 77 E HN 0.623 nan 8.360 nan 0.000 0.458 78 L N -0.151 121.038 121.223 -0.056 0.000 2.056 78 L HA -0.126 4.213 4.340 -0.000 0.000 0.207 78 L C 2.411 179.252 176.870 -0.048 0.000 1.078 78 L CA 0.983 55.787 54.840 -0.059 0.000 0.749 78 L CB -0.421 41.588 42.059 -0.083 0.000 0.901 78 L HN 0.205 nan 8.230 nan 0.000 0.433 79 I N 0.041 120.583 120.570 -0.045 0.000 2.179 79 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 79 I C 2.854 178.976 176.117 0.009 0.000 1.088 79 I CA 1.282 62.571 61.300 -0.020 0.000 1.357 79 I CB -0.502 37.493 38.000 -0.007 0.000 1.051 79 I HN 0.205 nan 8.210 nan 0.000 0.409 80 A N 0.910 123.736 122.820 0.009 0.000 1.865 80 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 80 A C 2.521 180.108 177.584 0.004 0.000 1.191 80 A CA 2.540 54.587 52.037 0.017 0.000 0.623 80 A CB -0.962 18.040 19.000 0.004 0.000 0.826 80 A HN 0.540 nan 8.150 nan 0.000 0.444 81 S N -0.680 115.011 115.700 -0.014 0.000 2.387 81 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 81 S C 1.849 176.437 174.600 -0.020 0.000 1.026 81 S CA 1.242 59.429 58.200 -0.021 0.000 0.972 81 S CB -0.215 62.968 63.200 -0.029 0.000 0.814 81 S HN 0.419 nan 8.310 nan 0.000 0.477 82 K N 1.266 121.650 120.400 -0.027 0.000 2.097 82 K HA 0.049 4.368 4.320 -0.000 0.000 0.205 82 K C 2.310 178.879 176.600 -0.051 0.000 1.050 82 K CA 1.524 57.782 56.287 -0.048 0.000 0.938 82 K CB -1.243 31.224 32.500 -0.054 0.000 0.718 82 K HN 0.496 nan 8.250 nan 0.000 0.442 83 T N 2.340 116.904 114.554 0.017 0.000 2.737 83 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 83 T C 2.062 176.832 174.700 0.117 0.000 1.038 83 T CA 0.915 63.083 62.100 0.112 0.000 1.144 83 T CB -0.188 68.789 68.868 0.181 0.000 0.866 83 T HN 0.082 nan 8.240 nan 0.000 0.434 84 L N 0.744 122.018 121.223 0.086 0.000 2.083 84 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 84 L C 2.804 179.725 176.870 0.085 0.000 1.083 84 L CA 1.356 56.252 54.840 0.094 0.000 0.752 84 L CB -0.480 41.604 42.059 0.042 0.000 0.899 84 L HN 0.384 nan 8.230 nan 0.000 0.433 85 E N 0.768 120.981 120.200 0.022 0.000 2.047 85 E HA -0.285 4.065 4.350 -0.000 0.000 0.191 85 E C 2.198 178.792 176.600 -0.011 0.000 0.987 85 E CA 1.376 57.788 56.400 0.020 0.000 0.799 85 E CB 0.111 29.794 29.700 -0.028 0.000 0.752 85 E HN 0.308 nan 8.360 nan 0.000 0.449 86 K N -0.846 119.418 120.400 -0.226 0.000 2.243 86 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 86 K C -0.380 175.788 176.600 -0.720 0.000 1.051 86 K CA 0.366 56.322 56.287 -0.552 0.000 0.970 86 K CB 0.225 32.208 32.500 -0.862 0.000 0.755 86 K HN -0.017 nan 8.250 nan 0.000 0.465 87 F N 0.779 120.716 119.950 -0.021 0.000 2.443 87 F HA 0.292 4.819 4.527 -0.000 0.000 0.369 87 F C 0.484 176.336 175.800 0.087 0.000 1.090 87 F CA -0.898 57.084 58.000 -0.030 0.000 1.129 87 F CB 0.665 39.668 39.000 0.006 0.000 1.367 87 F HN 0.029 nan 8.300 nan 0.000 0.465 88 H N 0.518 119.678 119.070 0.150 0.000 2.387 88 H HA -0.167 4.388 4.556 -0.000 0.000 0.299 88 H C 1.447 176.835 175.328 0.100 0.000 1.099 88 H CA 1.343 57.447 56.048 0.093 0.000 1.315 88 H CB 0.327 30.124 29.762 0.058 0.000 1.380 88 H HN 0.603 nan 8.280 nan 0.000 0.513 89 Q N 0.394 120.331 119.800 0.229 0.000 2.291 89 Q HA -0.074 4.265 4.340 -0.000 0.000 0.206 89 Q C 0.255 176.342 176.000 0.146 0.000 0.976 89 Q CA 0.266 56.160 55.803 0.151 0.000 0.875 89 Q CB 0.245 29.045 28.738 0.104 0.000 0.927 89 Q HN 0.384 nan 8.270 nan 0.000 0.450 90 I N 2.231 122.909 120.570 0.179 0.000 2.587 90 I HA -0.081 4.088 4.170 -0.000 0.000 0.284 90 I C 0.892 177.103 176.117 0.157 0.000 1.134 90 I CA 0.427 61.831 61.300 0.174 0.000 1.410 90 I CB 0.458 38.580 38.000 0.203 0.000 1.392 90 I HN 0.188 nan 8.210 nan 0.000 0.545 91 N N 4.666 123.468 118.700 0.170 0.000 2.415 91 N HA 0.189 4.928 4.740 -0.000 0.000 0.176 91 N C 0.385 175.949 175.510 0.091 0.000 1.042 91 N CA 0.357 53.484 53.050 0.128 0.000 0.902 91 N CB 0.819 39.391 38.487 0.142 0.000 0.986 91 N HN 0.749 nan 8.380 nan 0.000 0.447 92 A N -0.249 122.674 122.820 0.171 0.000 2.590 92 A HA 0.570 4.890 4.320 -0.000 0.000 0.294 92 A C -1.566 176.218 177.584 0.333 0.000 1.046 92 A CA -0.523 51.540 52.037 0.043 0.000 0.684 92 A CB 0.982 19.892 19.000 -0.150 0.000 1.279 92 A HN -0.154 nan 8.150 nan 0.000 0.415 93 V N 0.991 120.989 119.914 0.139 0.000 2.876 93 V HA 0.743 4.863 4.120 -0.000 0.000 0.312 93 V C -0.078 176.246 176.094 0.384 0.000 1.085 93 V CA -0.660 61.843 62.300 0.338 0.000 0.945 93 V CB 2.088 34.012 31.823 0.168 0.000 1.017 93 V HN 0.992 nan 8.190 nan 0.000 0.428 94 R N 2.473 123.304 120.500 0.551 0.000 2.393 94 R HA 0.768 5.107 4.340 -0.000 0.000 0.315 94 R C -1.929 174.520 176.300 0.250 0.000 0.952 94 R CA -0.327 56.071 56.100 0.496 0.000 0.842 94 R CB 1.811 32.522 30.300 0.683 0.000 1.163 94 R HN 0.549 nan 8.270 nan 0.000 0.450 95 V N 5.273 125.298 119.914 0.184 0.000 2.384 95 V HA 0.361 4.481 4.120 -0.000 0.000 0.287 95 V C -0.454 175.702 176.094 0.103 0.000 1.020 95 V CA -0.761 61.610 62.300 0.118 0.000 0.850 95 V CB 1.699 33.572 31.823 0.083 0.000 0.987 95 V HN 0.719 nan 8.190 nan 0.000 0.436 96 K N 5.797 126.243 120.400 0.078 0.000 2.464 96 K HA 0.552 4.872 4.320 -0.000 0.000 0.252 96 K C -1.133 175.479 176.600 0.020 0.000 1.000 96 K CA -0.416 55.905 56.287 0.057 0.000 0.951 96 K CB 1.992 34.520 32.500 0.046 0.000 1.183 96 K HN 0.487 nan 8.250 nan 0.000 0.445 97 L N 2.695 123.941 121.223 0.037 0.000 2.313 97 L HA 0.442 4.782 4.340 -0.000 0.000 0.283 97 L C -0.922 175.980 176.870 0.052 0.000 1.013 97 L CA -0.173 54.695 54.840 0.048 0.000 0.816 97 L CB 1.484 43.578 42.059 0.059 0.000 1.236 97 L HN 0.666 nan 8.230 nan 0.000 0.419 98 S N 3.437 119.146 115.700 0.014 0.000 2.588 98 S HA 0.519 4.989 4.470 -0.000 0.000 0.275 98 S C -1.147 173.453 174.600 -0.001 0.000 1.130 98 S CA -1.066 57.138 58.200 0.007 0.000 0.855 98 S CB 2.241 65.344 63.200 -0.162 0.000 1.116 98 S HN 0.454 nan 8.310 nan 0.000 0.472 99 K N 1.404 121.808 120.400 0.005 0.000 2.263 99 K HA 0.371 4.691 4.320 -0.000 0.000 0.272 99 K C -2.173 174.403 176.600 -0.040 0.000 1.033 99 K CA -2.222 53.982 56.287 -0.138 0.000 0.884 99 K CB 1.163 33.573 32.500 -0.151 0.000 1.107 99 K HN 0.264 nan 8.250 nan 0.000 0.460 100 P HA -0.037 nan 4.420 nan 0.000 0.224 100 P C -0.629 176.658 177.300 -0.021 0.000 1.157 100 P CA 0.732 63.840 63.100 0.013 0.000 0.799 100 P CB 0.420 32.108 31.700 -0.021 0.000 0.809 101 N N -0.113 118.533 118.700 -0.091 0.000 2.746 101 N HA 0.172 4.912 4.740 -0.000 0.000 0.250 101 N C -1.069 174.385 175.510 -0.094 0.000 1.146 101 N CA -0.307 52.696 53.050 -0.079 0.000 0.828 101 N CB 1.727 40.162 38.487 -0.087 0.000 1.158 101 N HN -0.189 nan 8.380 nan 0.000 0.519 102 V N 1.060 120.940 119.914 -0.056 0.000 2.488 102 V HA 0.337 4.457 4.120 -0.000 0.000 0.277 102 V C 1.063 177.136 176.094 -0.034 0.000 1.046 102 V CA -0.952 61.320 62.300 -0.046 0.000 0.986 102 V CB 0.756 32.568 31.823 -0.019 0.000 0.989 102 V HN 0.595 nan 8.190 nan 0.000 0.475 103 A N 4.903 127.703 122.820 -0.033 0.000 2.498 103 A HA 0.519 4.839 4.320 -0.000 0.000 0.239 103 A C 0.932 178.512 177.584 -0.007 0.000 1.068 103 A CA -0.110 51.916 52.037 -0.018 0.000 0.766 103 A CB -0.413 18.580 19.000 -0.012 0.000 1.003 103 A HN 1.300 nan 8.150 nan 0.000 0.497 104 L N 0.056 121.277 121.223 -0.004 0.000 4.496 104 L HA -0.201 4.139 4.340 -0.000 0.000 0.419 104 L C -0.176 176.692 176.870 -0.002 0.000 1.139 104 L CA 0.127 54.966 54.840 -0.000 0.000 0.975 104 L CB -1.817 40.244 42.059 0.004 0.000 2.099 104 L HN 0.681 nan 8.230 nan 0.000 0.818 105 I N 0.159 120.725 120.570 -0.006 0.000 2.328 105 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 105 I C 1.212 177.324 176.117 -0.007 0.000 1.012 105 I CA -0.402 60.894 61.300 -0.006 0.000 1.195 105 I CB 1.525 39.520 38.000 -0.009 0.000 1.350 105 I HN -0.008 nan 8.210 nan 0.000 0.464 106 K N 2.986 123.383 120.400 -0.006 0.000 2.228 106 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 106 K C 0.889 177.484 176.600 -0.008 0.000 1.051 106 K CA 0.410 56.693 56.287 -0.006 0.000 0.960 106 K CB -0.015 32.482 32.500 -0.004 0.000 0.743 106 K HN 0.677 nan 8.250 nan 0.000 0.458 107 S N -0.518 115.176 115.700 -0.010 0.000 2.645 107 S HA 0.257 4.727 4.470 -0.000 0.000 0.266 107 S C 0.258 174.849 174.600 -0.014 0.000 1.258 107 S CA -0.873 57.320 58.200 -0.012 0.000 0.990 107 S CB 1.239 64.431 63.200 -0.013 0.000 0.967 107 S HN 0.035 nan 8.310 nan 0.000 0.556 108 T N 1.981 116.526 114.554 -0.016 0.000 2.910 108 T HA 0.601 4.951 4.350 -0.000 0.000 0.293 108 T C 0.168 174.852 174.700 -0.027 0.000 1.015 108 T CA -0.263 61.826 62.100 -0.018 0.000 1.094 108 T CB -0.210 68.649 68.868 -0.016 0.000 0.968 108 T HN 0.755 nan 8.240 nan 0.000 0.521 109 I N -1.315 119.237 120.570 -0.030 0.000 3.149 109 I HA 0.523 4.692 4.170 -0.000 0.000 0.310 109 I C -0.477 175.610 176.117 -0.050 0.000 1.343 109 I CA -1.014 60.256 61.300 -0.051 0.000 0.955 109 I CB 1.969 39.936 38.000 -0.055 0.000 1.309 109 I HN 0.281 nan 8.210 nan 0.000 0.478 110 D N 0.581 120.916 120.400 -0.110 0.000 2.146 110 D HA 0.137 4.776 4.640 -0.000 0.000 0.209 110 D C -0.573 175.747 176.300 0.033 0.000 0.973 110 D CA 2.433 56.384 54.000 -0.082 0.000 0.860 110 D CB 0.073 40.731 40.800 -0.237 0.000 1.015 110 D HN 0.645 nan 8.370 nan 0.000 0.465 111 Y N -2.314 117.975 120.300 -0.018 0.000 2.765 111 Y HA 0.480 5.029 4.550 -0.000 0.000 0.350 111 Y C -2.055 173.839 175.900 -0.011 0.000 1.196 111 Y CA -1.330 56.757 58.100 -0.022 0.000 1.119 111 Y CB 0.529 38.976 38.460 -0.021 0.000 1.368 111 Y HN -0.264 nan 8.280 nan 0.000 0.463 112 L N 1.803 123.162 121.223 0.227 0.000 2.365 112 L HA 0.991 5.331 4.340 -0.000 0.000 0.273 112 L C 0.152 177.160 176.870 0.230 0.000 1.000 112 L CA -0.536 54.398 54.840 0.156 0.000 0.819 112 L CB 1.932 44.032 42.059 0.069 0.000 1.284 112 L HN 1.158 nan 8.230 nan 0.000 0.418 113 G N 1.206 110.134 108.800 0.214 0.000 2.570 113 G HA2 0.588 4.547 3.960 -0.000 0.000 0.310 113 G HA3 0.588 4.547 3.960 -0.000 0.000 0.310 113 G C -1.432 173.547 174.900 0.132 0.000 1.266 113 G CA -0.120 45.082 45.100 0.170 0.000 0.825 113 G HN 0.545 nan 8.290 nan 0.000 0.483 114 V N -2.482 117.497 119.914 0.109 0.000 3.103 114 V HA 0.914 5.034 4.120 -0.000 0.000 0.318 114 V C -1.490 174.662 176.094 0.097 0.000 1.114 114 V CA -0.794 61.562 62.300 0.092 0.000 1.020 114 V CB 2.225 34.090 31.823 0.071 0.000 1.085 114 V HN 0.819 nan 8.190 nan 0.000 0.446 115 D N 2.263 122.721 120.400 0.097 0.000 2.365 115 D HA 0.382 5.022 4.640 -0.000 0.000 0.235 115 D C -1.115 175.258 176.300 0.122 0.000 1.368 115 D CA -0.288 53.780 54.000 0.113 0.000 1.001 115 D CB 1.342 42.212 40.800 0.117 0.000 1.364 115 D HN 0.899 nan 8.370 nan 0.000 0.577 116 I N 0.409 121.058 120.570 0.131 0.000 2.693 116 I HA 0.737 4.907 4.170 -0.000 0.000 0.303 116 I C -1.531 174.719 176.117 0.222 0.000 1.025 116 I CA -1.117 60.270 61.300 0.144 0.000 1.086 116 I CB 1.265 39.317 38.000 0.087 0.000 1.268 116 I HN 0.212 nan 8.210 nan 0.000 0.440 117 F N 5.871 125.855 119.950 0.056 0.000 2.467 117 F HA 0.716 5.243 4.527 -0.000 0.000 0.336 117 F C -0.799 175.014 175.800 0.022 0.000 1.123 117 F CA -0.455 57.576 58.000 0.053 0.000 0.964 117 F CB 1.179 40.178 39.000 -0.002 0.000 1.136 117 F HN 0.478 nan 8.300 nan 0.000 0.447 118 R N 5.339 125.422 120.500 -0.696 0.000 2.502 118 R HA 0.257 4.597 4.340 -0.000 0.000 0.300 118 R C -1.224 174.653 176.300 -0.705 0.000 0.984 118 R CA -0.760 55.005 56.100 -0.559 0.000 0.882 118 R CB 1.948 32.117 30.300 -0.218 0.000 1.180 118 R HN 0.829 nan 8.270 nan 0.000 0.444 119 Q N 2.353 121.790 119.800 -0.606 0.000 2.226 119 Q HA 0.367 4.707 4.340 -0.000 0.000 0.256 119 Q C -0.249 175.646 176.000 -0.176 0.000 0.962 119 Q CA -0.856 54.720 55.803 -0.379 0.000 0.887 119 Q CB 1.598 30.180 28.738 -0.262 0.000 1.282 119 Q HN 0.533 nan 8.270 nan 0.000 0.449 120 R N 1.579 122.022 120.500 -0.096 0.000 2.679 120 R HA 0.273 4.613 4.340 -0.000 0.000 0.269 120 R C -0.651 175.620 176.300 -0.050 0.000 1.076 120 R CA -0.169 55.898 56.100 -0.054 0.000 1.160 120 R CB 0.509 30.799 30.300 -0.018 0.000 1.054 120 R HN 0.599 nan 8.270 nan 0.000 0.507 121 N N 0.000 118.673 118.700 -0.046 0.000 1.763 121 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 121 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 121 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667