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 1rad_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.187 176.300 -0.188 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 T N 2.787 117.325 114.554 -0.028 0.000 3.401 2 T HA 0.355 4.705 4.350 -0.000 0.000 0.405 2 T C -1.189 173.614 174.700 0.172 0.000 1.688 2 T CA -0.478 61.652 62.100 0.050 0.000 1.143 2 T CB 0.255 69.165 68.868 0.069 0.000 1.526 2 T HN 0.977 nan 8.240 nan 0.000 0.472 3 H N 2.728 121.781 119.070 -0.028 0.000 1.478 3 H HA -0.127 4.429 4.556 -0.000 0.000 0.331 3 H C 0.932 176.260 175.328 -0.000 0.000 0.763 3 H CA 0.920 56.960 56.048 -0.013 0.000 1.113 3 H CB -1.112 28.641 29.762 -0.015 0.000 1.461 3 H HN 0.540 nan 8.280 nan 0.000 0.248 4 D N 1.123 121.585 120.400 0.103 0.000 2.182 4 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 4 D C 1.390 177.720 176.300 0.050 0.000 0.999 4 D CA 2.261 56.302 54.000 0.067 0.000 0.850 4 D CB -0.116 40.712 40.800 0.047 0.000 0.994 4 D HN 0.833 nan 8.370 nan 0.000 0.450 5 N N -0.844 117.882 118.700 0.043 0.000 3.057 5 N HA -0.367 4.373 4.740 -0.000 0.000 0.194 5 N C -0.214 175.307 175.510 0.018 0.000 0.872 5 N CA 2.112 55.179 53.050 0.029 0.000 0.916 5 N CB -0.591 37.914 38.487 0.029 0.000 0.864 5 N HN 0.356 nan 8.380 nan 0.000 0.641 6 K N -1.674 118.732 120.400 0.010 0.000 2.618 6 K HA 0.369 4.689 4.320 -0.000 0.000 0.205 6 K C 1.147 177.747 176.600 -0.001 0.000 1.445 6 K CA 0.378 56.669 56.287 0.005 0.000 1.034 6 K CB -0.525 31.979 32.500 0.005 0.000 1.209 6 K HN 0.488 nan 8.250 nan 0.000 0.627 7 L N -1.553 119.669 121.223 -0.002 0.000 2.240 7 L HA 0.258 4.598 4.340 -0.000 0.000 0.211 7 L C 0.712 177.575 176.870 -0.012 0.000 1.106 7 L CA 0.838 55.674 54.840 -0.006 0.000 0.793 7 L CB -0.777 41.280 42.059 -0.004 0.000 0.927 7 L HN 0.255 nan 8.230 nan 0.000 0.446 8 Q N 0.773 120.567 119.800 -0.010 0.000 2.406 8 Q HA 0.598 4.938 4.340 -0.000 0.000 0.244 8 Q C -0.914 175.084 176.000 -0.004 0.000 0.884 8 Q CA -0.460 55.335 55.803 -0.014 0.000 0.813 8 Q CB 0.726 nan 28.738 nan 0.000 1.368 8 Q HN 0.114 nan 8.270 nan 0.000 0.439 9 V N 1.365 121.278 119.914 -0.001 0.000 2.834 9 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 9 V C 0.495 176.601 176.094 0.020 0.000 1.066 9 V CA -0.478 61.828 62.300 0.011 0.000 1.052 9 V CB 1.552 33.381 31.823 0.009 0.000 1.021 9 V HN 0.918 nan 8.190 nan 0.000 0.480 10 E N 1.015 121.238 120.200 0.038 0.000 2.264 10 E HA 0.632 4.982 4.350 -0.000 0.000 0.260 10 E C -0.085 176.564 176.600 0.081 0.000 0.961 10 E CA -0.810 55.624 56.400 0.057 0.000 0.834 10 E CB 1.673 31.415 29.700 0.070 0.000 1.230 10 E HN 0.932 nan 8.360 nan 0.000 0.412 11 A N 1.828 124.718 122.820 0.116 0.000 2.062 11 A HA -0.171 4.149 4.320 -0.000 0.000 0.330 11 A C 0.274 177.967 177.584 0.183 0.000 0.781 11 A CA 0.812 52.961 52.037 0.187 0.000 1.457 11 A CB -1.486 17.721 19.000 0.345 0.000 0.630 11 A HN 0.502 nan 8.150 nan 0.000 0.241 12 I N -0.181 120.436 120.570 0.079 0.000 2.499 12 I HA 0.687 4.856 4.170 -0.000 0.000 0.296 12 I C 0.209 176.257 176.117 -0.115 0.000 0.992 12 I CA -1.174 60.131 61.300 0.009 0.000 1.297 12 I CB 1.494 39.469 38.000 -0.042 0.000 1.410 12 I HN 0.468 nan 8.210 nan 0.000 0.507 13 K N 6.087 126.401 120.400 -0.144 0.000 2.250 13 K HA 0.324 4.644 4.320 -0.000 0.000 0.280 13 K C -0.268 176.211 176.600 -0.201 0.000 1.098 13 K CA -0.273 55.802 56.287 -0.354 0.000 0.916 13 K CB 0.235 32.642 32.500 -0.156 0.000 1.209 13 K HN 0.749 nan 8.250 nan 0.000 0.461 14 R N 2.497 122.866 120.500 -0.218 0.000 1.270 14 R HA -0.169 4.171 4.340 -0.000 0.000 0.409 14 R C -0.549 175.671 176.300 -0.133 0.000 1.343 14 R CA 1.187 57.251 56.100 -0.060 0.000 1.285 14 R CB -1.199 29.122 30.300 0.034 0.000 3.625 14 R HN 1.057 nan 8.270 nan 0.000 0.485 15 G N 1.798 110.424 108.800 -0.290 0.000 2.356 15 G HA2 0.200 4.160 3.960 -0.000 0.000 0.266 15 G HA3 0.200 4.160 3.960 -0.000 0.000 0.266 15 G C -1.435 173.133 174.900 -0.552 0.000 1.312 15 G CA -0.177 44.547 45.100 -0.626 0.000 0.922 15 G HN 0.662 nan 8.290 nan 0.000 0.480 16 T N -0.019 114.298 114.554 -0.395 0.000 2.841 16 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 16 T C -0.774 173.849 174.700 -0.128 0.000 1.000 16 T CA -0.405 61.554 62.100 -0.236 0.000 0.977 16 T CB 1.993 70.728 68.868 -0.222 0.000 0.979 16 T HN 0.808 nan 8.240 nan 0.000 0.446 17 V N 4.043 123.913 119.914 -0.073 0.000 2.407 17 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 17 V C -0.516 175.562 176.094 -0.027 0.000 1.018 17 V CA -0.740 61.534 62.300 -0.044 0.000 0.842 17 V CB 1.259 33.067 31.823 -0.025 0.000 0.996 17 V HN 0.795 nan 8.190 nan 0.000 0.426 18 I N 4.672 125.227 120.570 -0.026 0.000 2.307 18 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 18 I C -0.076 176.040 176.117 -0.003 0.000 1.054 18 I CA 0.155 61.448 61.300 -0.012 0.000 1.218 18 I CB 1.022 39.010 38.000 -0.021 0.000 1.398 18 I HN 0.584 nan 8.210 nan 0.000 0.475 19 D N 3.564 123.971 120.400 0.011 0.000 2.326 19 D HA 0.364 5.004 4.640 -0.000 0.000 0.248 19 D C -0.018 176.312 176.300 0.051 0.000 1.001 19 D CA -0.299 53.696 54.000 -0.008 0.000 0.961 19 D CB 0.703 41.495 40.800 -0.013 0.000 1.183 19 D HN 0.500 nan 8.370 nan 0.000 0.502 20 H N -0.458 118.622 119.070 0.016 0.000 2.819 20 H HA -0.142 4.414 4.556 -0.000 0.000 0.315 20 H C -0.494 174.851 175.328 0.027 0.000 1.242 20 H CA 0.219 56.279 56.048 0.020 0.000 1.157 20 H CB -1.193 28.579 29.762 0.017 0.000 1.451 20 H HN 0.277 nan 8.280 nan 0.000 0.430 21 I N 1.302 121.928 120.570 0.093 0.000 2.395 21 I HA 0.189 4.359 4.170 -0.000 0.000 0.289 21 I C -1.783 174.395 176.117 0.101 0.000 1.023 21 I CA -1.854 59.501 61.300 0.091 0.000 1.350 21 I CB 0.990 39.026 38.000 0.059 0.000 1.409 21 I HN 0.013 nan 8.210 nan 0.000 0.507 22 P HA 0.014 nan 4.420 nan 0.000 0.269 22 P C -0.535 176.813 177.300 0.081 0.000 1.217 22 P CA -0.271 62.890 63.100 0.101 0.000 0.783 22 P CB 0.499 32.258 31.700 0.098 0.000 0.898 23 A N 2.366 125.226 122.820 0.066 0.000 2.561 23 A HA -0.023 4.297 4.320 -0.000 0.000 0.234 23 A C 0.863 178.485 177.584 0.062 0.000 1.055 23 A CA 0.374 52.443 52.037 0.053 0.000 0.756 23 A CB -0.976 18.048 19.000 0.040 0.000 0.986 23 A HN 0.672 nan 8.150 nan 0.000 0.505 24 Q N -0.282 119.555 119.800 0.060 0.000 2.422 24 Q HA -0.209 4.131 4.340 -0.000 0.000 0.245 24 Q C 0.681 176.745 176.000 0.108 0.000 0.922 24 Q CA 1.324 57.173 55.803 0.077 0.000 1.192 24 Q CB -1.035 27.738 28.738 0.058 0.000 1.641 24 Q HN 0.726 nan 8.270 nan 0.000 0.552 25 I N -2.161 118.473 120.570 0.108 0.000 3.228 25 I HA 0.052 4.222 4.170 -0.000 0.000 0.279 25 I C 2.235 178.413 176.117 0.101 0.000 1.221 25 I CA 1.357 62.728 61.300 0.119 0.000 1.458 25 I CB -1.355 36.729 38.000 0.141 0.000 1.105 25 I HN 0.337 nan 8.210 nan 0.000 0.445 26 G N 1.376 110.238 108.800 0.103 0.000 2.587 26 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 26 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 26 G C 1.658 176.631 174.900 0.121 0.000 1.240 26 G CA 0.755 45.912 45.100 0.096 0.000 0.794 26 G HN 0.301 nan 8.290 nan 0.000 0.580 27 F N 1.713 121.663 119.950 0.001 0.000 2.120 27 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 27 F C 2.638 178.424 175.800 -0.023 0.000 1.095 27 F CA 2.248 60.243 58.000 -0.008 0.000 1.249 27 F CB -0.172 38.823 39.000 -0.008 0.000 0.995 27 F HN 0.165 nan 8.300 nan 0.000 0.480 28 K N 0.232 120.648 120.400 0.028 0.000 2.063 28 K HA -0.187 4.132 4.320 -0.000 0.000 0.208 28 K C 2.106 178.571 176.600 -0.225 0.000 1.048 28 K CA 1.837 58.053 56.287 -0.118 0.000 0.928 28 K CB -0.316 32.173 32.500 -0.019 0.000 0.713 28 K HN 0.392 nan 8.250 nan 0.000 0.442 29 L N 0.453 121.612 121.223 -0.108 0.000 2.093 29 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 29 L C 2.150 179.016 176.870 -0.008 0.000 1.085 29 L CA 0.396 55.240 54.840 0.007 0.000 0.755 29 L CB -0.363 41.730 42.059 0.057 0.000 0.904 29 L HN 0.219 nan 8.230 nan 0.000 0.435 30 L N -0.687 120.468 121.223 -0.115 0.000 2.093 30 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 30 L C 2.667 179.393 176.870 -0.241 0.000 1.085 30 L CA 1.425 56.178 54.840 -0.146 0.000 0.755 30 L CB -1.510 40.446 42.059 -0.171 0.000 0.904 30 L HN 0.188 nan 8.230 nan 0.000 0.435 31 S N 0.170 115.615 115.700 -0.425 0.000 2.349 31 S HA -0.156 4.314 4.470 -0.000 0.000 0.216 31 S C 1.945 176.365 174.600 -0.300 0.000 1.033 31 S CA 0.962 58.917 58.200 -0.409 0.000 1.021 31 S CB -0.426 62.477 63.200 -0.497 0.000 0.968 31 S HN 0.198 nan 8.310 nan 0.000 0.426 32 L N 0.230 121.221 121.223 -0.387 0.000 2.127 32 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 32 L C 1.207 177.704 176.870 -0.621 0.000 1.089 32 L CA 1.648 56.133 54.840 -0.591 0.000 0.757 32 L CB -0.916 40.548 42.059 -0.990 0.000 0.899 32 L HN 0.269 nan 8.230 nan 0.000 0.434 33 F N -0.615 119.248 119.950 -0.145 0.000 2.684 33 F HA 0.219 4.746 4.527 -0.000 0.000 0.298 33 F C 0.863 176.616 175.800 -0.080 0.000 1.120 33 F CA -0.856 57.087 58.000 -0.094 0.000 1.332 33 F CB -0.261 38.683 39.000 -0.093 0.000 0.986 33 F HN -0.142 nan 8.300 nan 0.000 0.524 34 K N 0.989 121.396 120.400 0.012 0.000 3.100 34 K HA -0.231 4.088 4.320 -0.000 0.000 0.261 34 K C 0.891 177.494 176.600 0.005 0.000 0.920 34 K CA 0.344 56.622 56.287 -0.014 0.000 0.683 34 K CB -1.801 30.693 32.500 -0.010 0.000 1.349 34 K HN 0.484 nan 8.250 nan 0.000 0.473 35 L N -0.086 121.141 121.223 0.007 0.000 2.551 35 L HA -0.093 4.247 4.340 -0.000 0.000 0.228 35 L C 2.148 179.010 176.870 -0.014 0.000 1.153 35 L CA 1.581 56.422 54.840 0.001 0.000 0.851 35 L CB -0.465 41.593 42.059 -0.003 0.000 0.959 35 L HN 0.358 nan 8.230 nan 0.000 0.451 36 T N -4.613 109.929 114.554 -0.020 0.000 3.065 36 T HA 0.032 4.382 4.350 -0.000 0.000 0.252 36 T C 0.968 175.660 174.700 -0.013 0.000 1.099 36 T CA 0.004 62.093 62.100 -0.018 0.000 1.063 36 T CB -0.001 68.851 68.868 -0.027 0.000 0.948 36 T HN 0.251 nan 8.240 nan 0.000 0.506 37 E N 2.647 122.841 120.200 -0.011 0.000 2.368 37 E HA 0.209 4.559 4.350 -0.000 0.000 0.283 37 E C -0.509 176.088 176.600 -0.004 0.000 1.476 37 E CA -0.081 56.315 56.400 -0.007 0.000 1.786 37 E CB -0.024 29.672 29.700 -0.006 0.000 1.518 37 E HN 0.482 nan 8.360 nan 0.000 0.456 38 T N -0.801 113.749 114.554 -0.006 0.000 2.906 38 T HA 0.221 4.571 4.350 -0.000 0.000 0.295 38 T C 0.329 175.025 174.700 -0.006 0.000 1.075 38 T CA -0.776 61.320 62.100 -0.007 0.000 1.005 38 T CB 1.958 70.818 68.868 -0.014 0.000 1.136 38 T HN -0.053 nan 8.240 nan 0.000 0.498 39 D N 0.530 120.928 120.400 -0.005 0.000 2.349 39 D HA 0.053 4.693 4.640 -0.000 0.000 0.214 39 D C 0.337 176.634 176.300 -0.006 0.000 1.063 39 D CA 0.155 54.153 54.000 -0.003 0.000 0.847 39 D CB 0.516 41.316 40.800 -0.000 0.000 0.933 39 D HN 0.294 nan 8.370 nan 0.000 0.513 40 Q N 0.566 120.359 119.800 -0.012 0.000 2.417 40 Q HA 0.171 4.511 4.340 -0.000 0.000 0.241 40 Q C 0.524 176.513 176.000 -0.017 0.000 1.008 40 Q CA 0.122 55.914 55.803 -0.018 0.000 0.901 40 Q CB 0.800 29.519 28.738 -0.032 0.000 1.259 40 Q HN 0.042 nan 8.270 nan 0.000 0.489 41 R N 1.308 121.798 120.500 -0.017 0.000 2.421 41 R HA 0.244 4.583 4.340 -0.000 0.000 0.305 41 R C -0.135 176.152 176.300 -0.022 0.000 1.039 41 R CA 0.123 56.215 56.100 -0.014 0.000 1.003 41 R CB 0.083 30.378 30.300 -0.009 0.000 0.959 41 R HN 0.455 nan 8.270 nan 0.000 0.427 42 I N 1.854 122.414 120.570 -0.015 0.000 2.441 42 I HA 0.249 4.419 4.170 -0.000 0.000 0.295 42 I C 0.078 176.190 176.117 -0.008 0.000 0.994 42 I CA -0.464 60.825 61.300 -0.019 0.000 1.144 42 I CB 2.290 40.281 38.000 -0.015 0.000 1.314 42 I HN 0.438 nan 8.210 nan 0.000 0.445 43 T N 6.571 121.119 114.554 -0.009 0.000 2.829 43 T HA 0.691 5.041 4.350 -0.000 0.000 0.280 43 T C -0.357 174.343 174.700 0.001 0.000 0.999 43 T CA -0.387 61.713 62.100 -0.001 0.000 0.983 43 T CB 1.351 70.219 68.868 0.000 0.000 0.968 43 T HN 0.263 nan 8.240 nan 0.000 0.446 44 I N 1.425 122.001 120.570 0.010 0.000 2.608 44 I HA 0.638 4.808 4.170 -0.000 0.000 0.295 44 I C 0.400 176.525 176.117 0.013 0.000 1.049 44 I CA -1.063 60.246 61.300 0.015 0.000 1.063 44 I CB 2.307 40.328 38.000 0.034 0.000 1.248 44 I HN 0.733 nan 8.210 nan 0.000 0.424 45 G N 5.736 114.540 108.800 0.007 0.000 2.417 45 G HA2 0.726 4.686 3.960 -0.000 0.000 0.320 45 G HA3 0.726 4.686 3.960 -0.000 0.000 0.320 45 G C -1.312 173.591 174.900 0.005 0.000 1.204 45 G CA -0.288 44.813 45.100 0.001 0.000 0.923 45 G HN 0.295 nan 8.290 nan 0.000 0.466 46 L N 1.651 122.877 121.223 0.005 0.000 2.354 46 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 46 L C 0.104 176.973 176.870 -0.002 0.000 1.005 46 L CA -0.831 54.014 54.840 0.008 0.000 0.819 46 L CB 1.776 43.841 42.059 0.010 0.000 1.311 46 L HN 0.578 nan 8.230 nan 0.000 0.423 47 N N 2.769 121.469 118.700 0.000 0.000 2.607 47 N HA -0.204 4.536 4.740 -0.000 0.000 0.285 47 N C -1.142 174.364 175.510 -0.007 0.000 1.151 47 N CA 0.801 53.850 53.050 -0.002 0.000 0.749 47 N CB -0.751 37.733 38.487 -0.005 0.000 0.923 47 N HN 0.409 nan 8.380 nan 0.000 0.552 48 L N 1.568 122.783 121.223 -0.013 0.000 2.334 48 L HA 0.544 4.884 4.340 -0.000 0.000 0.270 48 L C -1.599 175.260 176.870 -0.018 0.000 1.018 48 L CA -1.689 53.139 54.840 -0.019 0.000 0.811 48 L CB 1.970 44.010 42.059 -0.032 0.000 1.271 48 L HN 0.050 nan 8.230 nan 0.000 0.443 49 P HA 0.285 nan 4.420 nan 0.000 0.202 49 P C -0.794 176.504 177.300 -0.003 0.000 1.869 49 P CA 0.052 63.148 63.100 -0.005 0.000 1.017 49 P CB 1.077 32.775 31.700 -0.003 0.000 1.848 50 S N -0.451 115.247 115.700 -0.003 0.000 2.930 50 S HA 0.642 5.112 4.470 -0.000 0.000 0.306 50 S C -0.444 174.186 174.600 0.051 0.000 1.238 50 S CA 0.150 58.357 58.200 0.011 0.000 1.000 50 S CB 0.217 63.411 63.200 -0.010 0.000 1.342 50 S HN 0.405 nan 8.310 nan 0.000 0.575 51 G N 2.425 111.280 108.800 0.091 0.000 2.692 51 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.341 51 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.341 51 G C -0.664 174.395 174.900 0.264 0.000 0.083 51 G CA 0.173 45.420 45.100 0.245 0.000 1.216 51 G HN 0.413 nan 8.290 nan 0.000 0.568 52 E N 2.102 122.377 120.200 0.126 0.000 1.939 52 E HA 0.222 4.571 4.350 -0.000 0.000 0.259 52 E C 1.036 177.671 176.600 0.059 0.000 1.259 52 E CA 0.086 56.534 56.400 0.080 0.000 0.971 52 E CB 0.648 30.372 29.700 0.039 0.000 1.055 52 E HN 0.697 nan 8.360 nan 0.000 0.420 53 M N -0.323 119.341 119.600 0.107 0.000 2.060 53 M HA 0.164 4.644 4.480 -0.000 0.000 0.273 53 M C 1.068 177.413 176.300 0.075 0.000 1.139 53 M CA 0.940 56.297 55.300 0.095 0.000 1.091 53 M CB 0.799 33.498 32.600 0.166 0.000 1.860 53 M HN 0.563 nan 8.290 nan 0.000 0.638 54 G N 1.518 110.363 108.800 0.076 0.000 3.211 54 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.206 54 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.206 54 G C 0.063 174.984 174.900 0.035 0.000 1.418 54 G CA -0.303 44.824 45.100 0.046 0.000 0.958 54 G HN 0.364 nan 8.290 nan 0.000 0.567 55 R N 1.391 121.912 120.500 0.035 0.000 2.494 55 R HA 0.602 4.942 4.340 -0.000 0.000 0.305 55 R C 0.021 176.336 176.300 0.025 0.000 0.959 55 R CA -0.409 55.703 56.100 0.020 0.000 0.864 55 R CB 1.927 32.237 30.300 0.017 0.000 1.159 55 R HN 0.679 nan 8.270 nan 0.000 0.446 56 K N 0.785 121.180 120.400 -0.008 0.000 2.372 56 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 56 K C -1.121 175.463 176.600 -0.026 0.000 1.055 56 K CA -0.974 55.297 56.287 -0.026 0.000 0.879 56 K CB 1.663 34.058 32.500 -0.175 0.000 1.384 56 K HN 0.178 nan 8.250 nan 0.000 0.465 57 D N 0.046 120.435 120.400 -0.019 0.000 2.493 57 D HA 0.568 5.207 4.640 -0.000 0.000 0.239 57 D C -1.210 175.075 176.300 -0.024 0.000 1.049 57 D CA -0.532 53.465 54.000 -0.006 0.000 1.008 57 D CB 2.071 42.889 40.800 0.030 0.000 1.398 57 D HN 0.511 nan 8.370 nan 0.000 0.513 58 L N 0.641 121.855 121.223 -0.014 0.000 2.505 58 L HA 0.572 4.912 4.340 -0.000 0.000 0.259 58 L C -1.745 175.121 176.870 -0.007 0.000 0.952 58 L CA -0.533 54.294 54.840 -0.022 0.000 0.840 58 L CB 1.805 43.840 42.059 -0.040 0.000 1.358 58 L HN 0.363 nan 8.230 nan 0.000 0.409 59 I N 3.537 124.101 120.570 -0.011 0.000 2.545 59 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 59 I C -0.913 175.188 176.117 -0.026 0.000 1.040 59 I CA -0.658 60.635 61.300 -0.011 0.000 1.068 59 I CB 2.284 40.278 38.000 -0.010 0.000 1.251 59 I HN 0.503 nan 8.210 nan 0.000 0.424 60 K N 6.955 127.337 120.400 -0.030 0.000 2.502 60 K HA 0.635 4.955 4.320 -0.000 0.000 0.254 60 K C -1.270 175.294 176.600 -0.060 0.000 0.947 60 K CA -0.414 55.846 56.287 -0.046 0.000 0.834 60 K CB 2.196 34.676 32.500 -0.033 0.000 1.112 60 K HN 0.436 nan 8.250 nan 0.000 0.427 61 I N 2.979 123.493 120.570 -0.094 0.000 2.382 61 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 61 I C -0.032 175.994 176.117 -0.151 0.000 1.007 61 I CA -0.657 60.580 61.300 -0.105 0.000 1.142 61 I CB 1.468 39.402 38.000 -0.111 0.000 1.289 61 I HN 0.435 nan 8.210 nan 0.000 0.453 62 E N 5.396 125.525 120.200 -0.118 0.000 2.366 62 E HA 0.225 4.575 4.350 -0.000 0.000 0.266 62 E C 0.179 176.688 176.600 -0.152 0.000 1.051 62 E CA -0.213 56.105 56.400 -0.136 0.000 0.884 62 E CB 0.438 30.091 29.700 -0.078 0.000 1.006 62 E HN 0.621 nan 8.360 nan 0.000 0.417 63 N N -0.170 118.418 118.700 -0.187 0.000 2.900 63 N HA -0.172 4.568 4.740 -0.000 0.000 0.240 63 N C -0.697 174.744 175.510 -0.115 0.000 0.953 63 N CA 0.711 53.701 53.050 -0.102 0.000 0.950 63 N CB -0.725 37.751 38.487 -0.019 0.000 1.102 63 N HN 0.361 nan 8.380 nan 0.000 0.593 64 T N 0.588 114.984 114.554 -0.264 0.000 2.824 64 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 64 T C -0.597 173.854 174.700 -0.415 0.000 0.995 64 T CA -0.145 61.852 62.100 -0.173 0.000 1.009 64 T CB 0.967 69.761 68.868 -0.124 0.000 0.955 64 T HN 0.063 nan 8.240 nan 0.000 0.452 65 F N 3.712 123.650 119.950 -0.020 0.000 2.445 65 F HA 0.474 5.001 4.527 -0.000 0.000 0.348 65 F C -0.480 175.307 175.800 -0.022 0.000 1.125 65 F CA -1.395 56.592 58.000 -0.022 0.000 0.983 65 F CB 1.150 40.138 39.000 -0.021 0.000 1.198 65 F HN 0.312 nan 8.300 nan 0.000 0.436 66 L N 1.076 122.332 121.223 0.055 0.000 2.307 66 L HA 0.938 5.277 4.340 -0.000 0.000 0.284 66 L C -0.177 176.715 176.870 0.038 0.000 1.023 66 L CA -0.571 54.286 54.840 0.028 0.000 0.810 66 L CB 1.454 43.496 42.059 -0.028 0.000 1.231 66 L HN 0.401 nan 8.230 nan 0.000 0.423 67 S N 0.521 116.241 115.700 0.033 0.000 2.611 67 S HA 0.476 4.945 4.470 -0.000 0.000 0.268 67 S C 0.019 174.625 174.600 0.011 0.000 1.156 67 S CA -0.015 58.201 58.200 0.027 0.000 0.817 67 S CB 1.473 64.709 63.200 0.059 0.000 1.122 67 S HN 0.898 nan 8.310 nan 0.000 0.466 68 E N 0.196 120.400 120.200 0.008 0.000 4.217 68 E HA -0.388 3.962 4.350 -0.000 0.000 0.199 68 E C 0.377 176.975 176.600 -0.004 0.000 1.296 68 E CA 2.611 59.013 56.400 0.003 0.000 2.222 68 E CB -1.120 28.584 29.700 0.005 0.000 1.890 68 E HN 0.849 nan 8.360 nan 0.000 0.299 69 D N 0.047 120.446 120.400 -0.002 0.000 2.305 69 D HA -0.030 4.610 4.640 -0.000 0.000 0.206 69 D C 1.731 178.018 176.300 -0.022 0.000 0.974 69 D CA 0.786 54.784 54.000 -0.003 0.000 0.871 69 D CB -0.170 40.635 40.800 0.009 0.000 0.947 69 D HN 0.294 nan 8.370 nan 0.000 0.516 70 Q N 0.489 120.268 119.800 -0.035 0.000 2.096 70 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 70 Q C 2.166 178.086 176.000 -0.135 0.000 0.982 70 Q CA 1.294 57.046 55.803 -0.085 0.000 0.850 70 Q CB -0.038 28.660 28.738 -0.066 0.000 0.901 70 Q HN 0.240 nan 8.270 nan 0.000 0.422 71 V N 1.336 121.202 119.914 -0.081 0.000 2.490 71 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 71 V C 1.318 177.371 176.094 -0.068 0.000 1.061 71 V CA 1.848 64.103 62.300 -0.075 0.000 1.064 71 V CB -0.387 31.417 31.823 -0.032 0.000 0.670 71 V HN 0.313 nan 8.190 nan 0.000 0.461 72 D N -0.870 119.502 120.400 -0.047 0.000 2.277 72 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 72 D C 2.322 178.615 176.300 -0.012 0.000 0.962 72 D CA 0.467 54.454 54.000 -0.021 0.000 0.865 72 D CB -0.122 40.676 40.800 -0.003 0.000 0.939 72 D HN 0.359 nan 8.370 nan 0.000 0.510 73 Q N 0.096 119.863 119.800 -0.055 0.000 2.291 73 Q HA -0.017 4.323 4.340 -0.000 0.000 0.205 73 Q C 2.255 178.254 176.000 -0.001 0.000 0.970 73 Q CA 0.369 56.171 55.803 -0.002 0.000 0.876 73 Q CB -0.027 28.674 28.738 -0.061 0.000 0.935 73 Q HN 0.427 nan 8.270 nan 0.000 0.455 74 L N -0.177 120.962 121.223 -0.142 0.000 2.275 74 L HA -0.078 4.261 4.340 -0.000 0.000 0.215 74 L C 2.354 179.302 176.870 0.130 0.000 1.119 74 L CA 0.654 55.475 54.840 -0.032 0.000 0.790 74 L CB -0.734 41.265 42.059 -0.100 0.000 0.919 74 L HN 0.066 nan 8.230 nan 0.000 0.443 75 A N 0.541 123.409 122.820 0.079 0.000 1.940 75 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 75 A C 2.272 179.881 177.584 0.041 0.000 1.176 75 A CA 1.401 53.469 52.037 0.052 0.000 0.631 75 A CB -0.604 18.408 19.000 0.019 0.000 0.814 75 A HN 0.390 nan 8.150 nan 0.000 0.446 76 L N -2.176 119.057 121.223 0.018 0.000 2.275 76 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 76 L C 2.057 178.764 176.870 -0.271 0.000 1.119 76 L CA 1.178 55.910 54.840 -0.181 0.000 0.790 76 L CB -0.250 41.585 42.059 -0.373 0.000 0.919 76 L HN 0.612 nan 8.230 nan 0.000 0.443 77 Y N -1.443 118.919 120.300 0.103 0.000 2.607 77 Y HA 0.331 4.881 4.550 -0.000 0.000 0.276 77 Y C 1.195 177.144 175.900 0.082 0.000 1.117 77 Y CA 0.131 58.293 58.100 0.104 0.000 1.273 77 Y CB 0.266 38.813 38.460 0.146 0.000 1.282 77 Y HN -0.065 nan 8.280 nan 0.000 0.514 78 A N 1.385 124.352 122.820 0.245 0.000 3.159 78 A HA 0.384 4.704 4.320 -0.000 0.000 0.330 78 A C -2.158 175.484 177.584 0.096 0.000 1.032 78 A CA -1.047 51.081 52.037 0.151 0.000 0.841 78 A CB 0.090 19.171 19.000 0.135 0.000 1.093 78 A HN 0.050 nan 8.150 nan 0.000 0.478 79 P HA -0.075 nan 4.420 nan 0.000 0.231 79 P C 0.619 177.934 177.300 0.026 0.000 1.168 79 P CA 0.982 64.105 63.100 0.038 0.000 0.779 79 P CB 0.428 32.140 31.700 0.021 0.000 0.844 80 Q N -0.757 119.063 119.800 0.034 0.000 2.194 80 Q HA 0.343 4.683 4.340 -0.000 0.000 0.214 80 Q C 0.627 176.650 176.000 0.039 0.000 0.838 80 Q CA -0.478 55.333 55.803 0.013 0.000 0.972 80 Q CB 0.590 29.321 28.738 -0.013 0.000 1.131 80 Q HN 0.135 nan 8.270 nan 0.000 0.498 81 A N 0.548 123.409 122.820 0.069 0.000 2.386 81 A HA 0.360 4.680 4.320 -0.000 0.000 0.246 81 A C 0.135 177.760 177.584 0.068 0.000 1.089 81 A CA 0.288 52.382 52.037 0.095 0.000 0.790 81 A CB 0.482 19.523 19.000 0.069 0.000 1.042 81 A HN 0.117 nan 8.150 nan 0.000 0.497 82 T N 0.132 114.732 114.554 0.077 0.000 2.863 82 T HA 0.533 4.883 4.350 -0.000 0.000 0.285 82 T C -0.914 173.807 174.700 0.035 0.000 1.009 82 T CA -0.345 61.786 62.100 0.052 0.000 0.989 82 T CB 1.518 70.426 68.868 0.067 0.000 1.004 82 T HN 0.468 nan 8.240 nan 0.000 0.455 83 V N 4.169 124.097 119.914 0.023 0.000 2.349 83 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 83 V C -0.347 175.761 176.094 0.022 0.000 1.014 83 V CA -1.011 61.296 62.300 0.011 0.000 0.826 83 V CB 1.119 32.942 31.823 0.000 0.000 1.009 83 V HN 0.778 nan 8.190 nan 0.000 0.431 84 N N 4.662 123.373 118.700 0.018 0.000 2.426 84 N HA 0.353 5.093 4.740 -0.000 0.000 0.275 84 N C -0.266 175.265 175.510 0.036 0.000 1.019 84 N CA -0.447 52.620 53.050 0.030 0.000 0.941 84 N CB 2.226 40.727 38.487 0.023 0.000 1.123 84 N HN 0.609 nan 8.380 nan 0.000 0.486 85 R N 2.872 123.422 120.500 0.084 0.000 2.407 85 R HA 0.539 4.879 4.340 -0.000 0.000 0.303 85 R C -1.075 175.329 176.300 0.173 0.000 0.981 85 R CA -0.352 55.859 56.100 0.185 0.000 0.905 85 R CB 0.647 31.096 30.300 0.247 0.000 1.099 85 R HN 0.457 nan 8.270 nan 0.000 0.459 86 I N 2.707 123.420 120.570 0.237 0.000 2.619 86 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 86 I C -1.332 174.902 176.117 0.196 0.000 1.100 86 I CA -0.461 60.919 61.300 0.134 0.000 1.043 86 I CB 2.480 40.492 38.000 0.021 0.000 1.239 86 I HN 0.656 nan 8.210 nan 0.000 0.420 87 D N 4.491 124.942 120.400 0.085 0.000 2.964 87 D HA 0.316 4.956 4.640 -0.000 0.000 0.234 87 D C -0.412 175.870 176.300 -0.029 0.000 1.223 87 D CA -0.232 53.795 54.000 0.044 0.000 0.889 87 D CB 1.452 42.262 40.800 0.016 0.000 1.609 87 D HN 0.492 nan 8.370 nan 0.000 0.523 88 N N 3.193 121.833 118.700 -0.100 0.000 2.669 88 N HA -0.301 4.439 4.740 -0.000 0.000 0.266 88 N C -0.475 174.967 175.510 -0.113 0.000 1.024 88 N CA 0.436 53.401 53.050 -0.141 0.000 0.766 88 N CB -0.429 38.060 38.487 0.004 0.000 0.898 88 N HN 0.562 nan 8.380 nan 0.000 0.548 89 Y N -3.325 117.003 120.300 0.046 0.000 4.899 89 Y HA -0.298 4.252 4.550 -0.000 0.000 0.241 89 Y C 0.364 176.287 175.900 0.037 0.000 0.976 89 Y CA 1.315 59.439 58.100 0.039 0.000 1.952 89 Y CB -1.196 37.286 38.460 0.037 0.000 1.496 89 Y HN 0.365 nan 8.280 nan 0.000 0.545 90 E N -0.145 120.097 120.200 0.069 0.000 2.199 90 E HA 0.477 4.827 4.350 -0.000 0.000 0.269 90 E C -0.293 176.336 176.600 0.048 0.000 0.899 90 E CA -0.877 55.564 56.400 0.068 0.000 0.772 90 E CB 2.239 31.977 29.700 0.064 0.000 1.155 90 E HN -0.110 nan 8.360 nan 0.000 0.408 91 V N 3.657 123.601 119.914 0.049 0.000 2.266 91 V HA -0.058 4.061 4.120 -0.000 0.000 0.240 91 V C 1.430 177.550 176.094 0.043 0.000 1.225 91 V CA 0.416 62.744 62.300 0.047 0.000 1.237 91 V CB 0.059 31.906 31.823 0.041 0.000 1.343 91 V HN 0.494 nan 8.190 nan 0.000 0.496 92 V N 3.960 123.901 119.914 0.046 0.000 3.444 92 V HA 0.306 4.426 4.120 -0.000 0.000 0.271 92 V C 1.039 177.151 176.094 0.029 0.000 1.188 92 V CA 1.407 63.725 62.300 0.030 0.000 1.168 92 V CB -0.338 31.496 31.823 0.017 0.000 0.810 92 V HN 0.806 nan 8.190 nan 0.000 0.500 93 G N 0.018 108.844 108.800 0.044 0.000 2.768 93 G HA2 0.492 4.452 3.960 -0.000 0.000 0.297 93 G HA3 0.492 4.452 3.960 -0.000 0.000 0.297 93 G C -1.436 173.489 174.900 0.042 0.000 1.430 93 G CA -0.744 44.380 45.100 0.040 0.000 1.030 93 G HN 0.150 nan 8.290 nan 0.000 0.553 94 K N 1.565 121.984 120.400 0.031 0.000 2.579 94 K HA 0.595 4.915 4.320 -0.000 0.000 0.250 94 K C -0.646 175.968 176.600 0.023 0.000 0.952 94 K CA -0.583 55.722 56.287 0.029 0.000 0.857 94 K CB 2.015 34.530 32.500 0.026 0.000 1.123 94 K HN 0.516 nan 8.250 nan 0.000 0.433 95 S N 2.160 117.873 115.700 0.023 0.000 2.689 95 S HA 0.603 5.072 4.470 -0.000 0.000 0.306 95 S C -0.294 174.315 174.600 0.014 0.000 1.104 95 S CA -1.073 57.136 58.200 0.016 0.000 0.973 95 S CB 1.955 65.163 63.200 0.014 0.000 1.121 95 S HN 0.472 nan 8.310 nan 0.000 0.523 96 R N -0.173 120.332 120.500 0.009 0.000 2.905 96 R HA 0.655 4.995 4.340 -0.000 0.000 0.260 96 R C -3.005 173.297 176.300 0.004 0.000 1.086 96 R CA -1.989 54.116 56.100 0.009 0.000 0.978 96 R CB 0.988 31.291 30.300 0.005 0.000 1.215 96 R HN 0.371 nan 8.270 nan 0.000 0.480 97 P HA 0.402 nan 4.420 nan 0.000 0.287 97 P C -1.303 175.997 177.300 -0.000 0.000 1.279 97 P CA -0.662 62.438 63.100 0.000 0.000 0.867 97 P CB 1.687 33.389 31.700 0.002 0.000 1.127 98 S N 0.667 116.366 115.700 -0.002 0.000 2.570 98 S HA 0.405 4.875 4.470 -0.000 0.000 0.286 98 S C -0.746 173.852 174.600 -0.004 0.000 1.099 98 S CA -0.704 57.493 58.200 -0.005 0.000 0.913 98 S CB 0.623 63.821 63.200 -0.004 0.000 1.085 98 S HN 0.241 nan 8.310 nan 0.000 0.480 99 L N 4.391 125.607 121.223 -0.011 0.000 2.628 99 L HA 0.166 4.506 4.340 -0.000 0.000 0.274 99 L C -1.577 175.295 176.870 0.004 0.000 1.209 99 L CA -0.697 54.137 54.840 -0.010 0.000 0.930 99 L CB -0.818 41.224 42.059 -0.028 0.000 1.183 99 L HN 0.483 nan 8.230 nan 0.000 0.492 100 P HA 0.120 nan 4.420 nan 0.000 0.274 100 P C 0.243 177.560 177.300 0.029 0.000 1.256 100 P CA -0.448 62.668 63.100 0.027 0.000 0.795 100 P CB 0.608 32.334 31.700 0.044 0.000 1.038 101 E N -0.097 120.120 120.200 0.028 0.000 2.371 101 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 101 E C 0.708 177.335 176.600 0.046 0.000 1.012 101 E CA 0.204 56.621 56.400 0.029 0.000 0.860 101 E CB 0.352 30.063 29.700 0.018 0.000 0.811 101 E HN 0.287 nan 8.360 nan 0.000 0.502 102 R N 0.676 121.212 120.500 0.059 0.000 2.564 102 R HA 0.468 4.808 4.340 -0.000 0.000 0.284 102 R C -1.643 174.725 176.300 0.113 0.000 1.031 102 R CA -0.561 55.587 56.100 0.079 0.000 0.904 102 R CB 1.602 31.932 30.300 0.050 0.000 1.199 102 R HN 0.039 nan 8.270 nan 0.000 0.443 103 I N 4.176 124.847 120.570 0.168 0.000 2.390 103 I HA 0.252 4.422 4.170 -0.000 0.000 0.283 103 I C -0.479 175.774 176.117 0.226 0.000 1.016 103 I CA -0.588 60.837 61.300 0.208 0.000 1.151 103 I CB 1.510 39.653 38.000 0.238 0.000 1.293 103 I HN 0.441 nan 8.210 nan 0.000 0.458 104 D N 6.058 126.569 120.400 0.185 0.000 2.294 104 D HA 0.240 4.880 4.640 -0.000 0.000 0.250 104 D C 0.577 176.977 176.300 0.168 0.000 1.058 104 D CA -0.231 53.865 54.000 0.159 0.000 0.950 104 D CB 1.237 42.104 40.800 0.112 0.000 1.158 104 D HN 0.549 nan 8.370 nan 0.000 0.453 105 N N -0.472 118.313 118.700 0.141 0.000 2.922 105 N HA -0.214 4.525 4.740 -0.000 0.000 0.224 105 N C 1.166 176.725 175.510 0.081 0.000 0.833 105 N CA 0.832 53.943 53.050 0.102 0.000 1.103 105 N CB -0.862 37.667 38.487 0.071 0.000 1.000 105 N HN 0.230 nan 8.380 nan 0.000 0.621 106 V N 0.886 120.854 119.914 0.090 0.000 3.052 106 V HA 0.143 4.263 4.120 -0.000 0.000 0.254 106 V C 1.317 177.445 176.094 0.056 0.000 1.100 106 V CA 0.758 63.054 62.300 -0.006 0.000 1.112 106 V CB 0.028 31.798 31.823 -0.088 0.000 0.738 106 V HN 0.133 nan 8.190 nan 0.000 0.469 107 L N -1.077 120.239 121.223 0.156 0.000 2.416 107 L HA 0.524 4.864 4.340 -0.000 0.000 0.263 107 L C -0.621 176.368 176.870 0.198 0.000 1.065 107 L CA -0.464 54.447 54.840 0.120 0.000 0.798 107 L CB 1.729 43.783 42.059 -0.007 0.000 1.267 107 L HN -0.211 nan 8.230 nan 0.000 0.467 108 V N 0.094 120.080 119.914 0.121 0.000 2.577 108 V HA 0.174 4.293 4.120 -0.000 0.000 0.303 108 V C -0.495 175.722 176.094 0.206 0.000 1.042 108 V CA -0.851 61.563 62.300 0.191 0.000 0.872 108 V CB 1.850 33.742 31.823 0.116 0.000 0.998 108 V HN 0.864 nan 8.190 nan 0.000 0.423 109 C N 8.781 128.310 119.300 0.382 0.000 2.633 109 C HA 0.214 4.674 4.460 -0.000 0.000 0.415 109 C C -0.128 174.936 174.990 0.124 0.000 1.393 109 C CA -0.719 58.521 59.018 0.370 0.000 1.700 109 C CB 0.345 28.264 27.740 0.297 0.000 2.541 109 C HN 0.826 nan 8.230 nan 0.000 0.603 110 P HA -0.067 nan 4.420 nan 0.000 0.233 110 P C 0.007 177.202 177.300 -0.174 0.000 1.167 110 P CA 0.746 63.644 63.100 -0.337 0.000 0.770 110 P CB -0.202 31.107 31.700 -0.652 0.000 0.837 111 N N 1.126 119.833 118.700 0.010 0.000 2.405 111 N HA 0.017 4.757 4.740 -0.000 0.000 0.260 111 N C 1.090 176.758 175.510 0.263 0.000 1.152 111 N CA 0.108 53.300 53.050 0.237 0.000 0.948 111 N CB 0.426 39.183 38.487 0.450 0.000 1.111 111 N HN -0.112 nan 8.380 nan 0.000 0.485 112 S N 2.621 118.411 115.700 0.150 0.000 2.481 112 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 112 S C 1.329 176.029 174.600 0.166 0.000 0.996 112 S CA 0.439 58.700 58.200 0.101 0.000 0.942 112 S CB -0.225 62.967 63.200 -0.013 0.000 0.768 112 S HN 0.630 nan 8.310 nan 0.000 0.520 113 N N 0.819 119.610 118.700 0.150 0.000 2.461 113 N HA 0.105 4.845 4.740 -0.000 0.000 0.188 113 N C 0.175 175.761 175.510 0.127 0.000 1.134 113 N CA -0.208 52.915 53.050 0.122 0.000 0.878 113 N CB -0.410 38.130 38.487 0.089 0.000 0.972 113 N HN 0.521 nan 8.380 nan 0.000 0.456 114 C N 0.126 119.520 119.300 0.157 0.000 2.657 114 C HA 0.084 4.544 4.460 -0.000 0.000 0.420 114 C C 2.176 177.136 174.990 -0.050 0.000 1.323 114 C CA -0.591 58.451 59.018 0.040 0.000 1.894 114 C CB -0.905 26.826 27.740 -0.014 0.000 2.681 114 C HN 0.479 nan 8.230 nan 0.000 0.613 115 I N 4.165 124.675 120.570 -0.101 0.000 2.928 115 I HA -0.032 4.137 4.170 -0.000 0.000 0.266 115 I C 2.426 178.379 176.117 -0.274 0.000 1.234 115 I CA 1.873 63.094 61.300 -0.132 0.000 1.483 115 I CB -0.060 37.882 38.000 -0.096 0.000 1.097 115 I HN 0.892 nan 8.210 nan 0.000 0.455 116 S N -1.031 114.404 115.700 -0.441 0.000 2.440 116 S HA -0.257 4.213 4.470 -0.000 0.000 0.238 116 S C 1.870 176.248 174.600 -0.370 0.000 1.010 116 S CA 1.410 59.285 58.200 -0.541 0.000 0.972 116 S CB -1.024 61.868 63.200 -0.513 0.000 0.774 116 S HN 0.638 nan 8.310 nan 0.000 0.501 117 H N 1.817 120.832 119.070 -0.091 0.000 2.299 117 H HA 0.258 4.814 4.556 -0.000 0.000 0.302 117 H C 2.424 177.718 175.328 -0.058 0.000 1.078 117 H CA 1.219 57.236 56.048 -0.052 0.000 1.323 117 H CB -0.332 29.412 29.762 -0.029 0.000 1.381 117 H HN 0.573 nan 8.280 nan 0.000 0.498 118 A N 0.593 123.438 122.820 0.041 0.000 2.239 118 A HA -0.007 4.312 4.320 -0.000 0.000 0.209 118 A C 0.252 177.817 177.584 -0.032 0.000 1.171 118 A CA 0.575 52.616 52.037 0.008 0.000 0.768 118 A CB 0.063 19.066 19.000 0.005 0.000 0.790 118 A HN 0.308 nan 8.150 nan 0.000 0.478 119 E N -0.587 119.570 120.200 -0.071 0.000 2.392 119 E HA 0.280 4.630 4.350 -0.000 0.000 0.269 119 E C -2.553 174.006 176.600 -0.069 0.000 0.924 119 E CA -2.004 54.349 56.400 -0.077 0.000 0.784 119 E CB 0.801 30.430 29.700 -0.117 0.000 1.292 119 E HN -0.046 nan 8.360 nan 0.000 0.447 120 P HA -0.010 nan 4.420 nan 0.000 0.290 120 P C 0.121 177.405 177.300 -0.027 0.000 1.584 120 P CA 0.421 63.503 63.100 -0.029 0.000 0.813 120 P CB -0.544 31.146 31.700 -0.016 0.000 1.775 121 V N -2.852 117.028 119.914 -0.056 0.000 2.960 121 V HA 0.760 4.880 4.120 -0.000 0.000 0.315 121 V C -0.017 176.064 176.094 -0.022 0.000 1.087 121 V CA -1.147 61.137 62.300 -0.027 0.000 0.982 121 V CB 1.944 33.727 31.823 -0.066 0.000 1.039 121 V HN 0.165 nan 8.190 nan 0.000 0.437 122 S N 1.444 117.167 115.700 0.038 0.000 2.608 122 S HA 0.678 5.148 4.470 -0.000 0.000 0.291 122 S C 0.195 174.847 174.600 0.088 0.000 1.146 122 S CA -0.078 58.150 58.200 0.048 0.000 1.043 122 S CB 1.242 64.475 63.200 0.054 0.000 1.037 122 S HN 1.762 nan 8.310 nan 0.000 0.520 123 S N 1.241 116.988 115.700 0.079 0.000 2.573 123 S HA 0.512 4.982 4.470 -0.000 0.000 0.277 123 S C 0.032 174.661 174.600 0.048 0.000 1.346 123 S CA -0.580 57.667 58.200 0.077 0.000 1.034 123 S CB 0.605 63.918 63.200 0.189 0.000 0.879 123 S HN 1.006 nan 8.310 nan 0.000 0.528 124 S N 0.919 116.524 115.700 -0.158 0.000 2.566 124 S HA 0.643 5.113 4.470 -0.000 0.000 0.273 124 S C -1.855 172.457 174.600 -0.480 0.000 1.157 124 S CA -0.757 57.360 58.200 -0.138 0.000 0.938 124 S CB 0.274 63.413 63.200 -0.100 0.000 1.087 124 S HN 0.561 nan 8.310 nan 0.000 0.474 125 F N 2.585 122.578 119.950 0.071 0.000 2.507 125 F HA 0.713 5.240 4.527 -0.000 0.000 0.325 125 F C 0.551 176.379 175.800 0.045 0.000 1.116 125 F CA -0.596 57.447 58.000 0.072 0.000 0.930 125 F CB 1.964 41.022 39.000 0.096 0.000 1.146 125 F HN 0.716 nan 8.300 nan 0.000 0.447 126 A N 3.217 126.128 122.820 0.153 0.000 2.366 126 A HA 0.635 4.955 4.320 -0.000 0.000 0.272 126 A C -0.510 177.150 177.584 0.128 0.000 1.135 126 A CA -0.455 51.642 52.037 0.100 0.000 0.804 126 A CB 0.245 19.271 19.000 0.044 0.000 1.064 126 A HN 0.555 nan 8.150 nan 0.000 0.499 127 V N 3.285 123.254 119.914 0.092 0.000 2.644 127 V HA 0.722 4.842 4.120 -0.000 0.000 0.295 127 V C 0.401 176.515 176.094 0.034 0.000 1.053 127 V CA -0.193 62.147 62.300 0.066 0.000 0.987 127 V CB 1.170 33.021 31.823 0.046 0.000 1.006 127 V HN 1.187 nan 8.190 nan 0.000 0.472 128 R N 1.997 122.506 120.500 0.014 0.000 2.728 128 R HA 0.610 4.950 4.340 -0.000 0.000 0.274 128 R C -0.857 175.432 176.300 -0.019 0.000 1.030 128 R CA -1.177 54.923 56.100 -0.001 0.000 0.876 128 R CB 0.911 31.215 30.300 0.007 0.000 1.259 128 R HN 0.407 nan 8.270 nan 0.000 0.468 129 K N 1.653 122.042 120.400 -0.019 0.000 4.823 129 K HA -0.142 4.178 4.320 -0.000 0.000 0.357 129 K C -0.800 175.775 176.600 -0.042 0.000 1.055 129 K CA 0.169 56.442 56.287 -0.023 0.000 1.110 129 K CB -0.195 32.297 32.500 -0.014 0.000 1.617 129 K HN 0.613 nan 8.250 nan 0.000 0.424 130 R N 1.315 121.791 120.500 -0.039 0.000 2.523 130 R HA -0.071 4.269 4.340 -0.000 0.000 0.281 130 R C 1.566 177.839 176.300 -0.045 0.000 0.969 130 R CA 1.042 57.114 56.100 -0.048 0.000 1.093 130 R CB 0.153 30.433 30.300 -0.032 0.000 0.917 130 R HN 0.768 nan 8.270 nan 0.000 0.408 131 A N 3.079 125.864 122.820 -0.058 0.000 4.510 131 A HA -0.403 3.917 4.320 -0.000 0.000 0.257 131 A C 1.389 178.960 177.584 -0.022 0.000 0.737 131 A CA 2.386 54.398 52.037 -0.042 0.000 1.045 131 A CB -1.534 17.451 19.000 -0.026 0.000 0.980 131 A HN 0.949 nan 8.150 nan 0.000 0.628 132 N N -1.065 117.624 118.700 -0.017 0.000 2.463 132 N HA 0.295 5.035 4.740 -0.000 0.000 0.181 132 N C -0.401 175.115 175.510 0.011 0.000 1.078 132 N CA 1.062 54.111 53.050 -0.001 0.000 0.902 132 N CB 0.065 38.551 38.487 -0.002 0.000 0.970 132 N HN 0.493 nan 8.380 nan 0.000 0.451 133 D N 0.035 120.431 120.400 -0.007 0.000 2.879 133 D HA -0.058 4.582 4.640 -0.000 0.000 0.129 133 D C -0.875 175.426 176.300 0.001 0.000 0.980 133 D CA -0.172 53.831 54.000 0.006 0.000 1.223 133 D CB -1.005 39.871 40.800 0.127 0.000 0.564 133 D HN 0.114 nan 8.370 nan 0.000 0.551 134 I N -0.106 120.366 120.570 -0.164 0.000 2.857 134 I HA -0.086 4.084 4.170 -0.000 0.000 0.180 134 I C 1.075 177.201 176.117 0.016 0.000 0.909 134 I CA 1.103 62.291 61.300 -0.188 0.000 2.666 134 I CB -1.407 36.278 38.000 -0.525 0.000 0.664 134 I HN 0.450 nan 8.210 nan 0.000 0.357 135 A N 8.265 131.103 122.820 0.029 0.000 2.337 135 A HA 0.900 5.220 4.320 -0.000 0.000 0.329 135 A C -0.401 177.235 177.584 0.087 0.000 1.146 135 A CA -0.700 51.384 52.037 0.078 0.000 0.800 135 A CB 1.506 20.539 19.000 0.055 0.000 1.220 135 A HN 0.650 nan 8.150 nan 0.000 0.472 136 L N 1.726 123.033 121.223 0.140 0.000 2.376 136 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 136 L C -0.150 176.930 176.870 0.351 0.000 0.987 136 L CA -0.503 54.465 54.840 0.213 0.000 0.828 136 L CB 2.018 44.127 42.059 0.085 0.000 1.249 136 L HN 0.800 nan 8.230 nan 0.000 0.409 137 K N 2.711 123.314 120.400 0.340 0.000 2.235 137 K HA 0.382 4.702 4.320 -0.000 0.000 0.266 137 K C -0.660 176.072 176.600 0.220 0.000 0.980 137 K CA -0.510 55.925 56.287 0.247 0.000 0.849 137 K CB 1.685 34.233 32.500 0.080 0.000 1.098 137 K HN 0.688 nan 8.250 nan 0.000 0.445 138 C N 5.161 124.554 119.300 0.154 0.000 2.637 138 C HA 0.087 4.547 4.460 -0.000 0.000 0.418 138 C C 1.899 176.768 174.990 -0.200 0.000 1.319 138 C CA -0.107 58.752 59.018 -0.265 0.000 1.949 138 C CB -0.137 27.611 27.740 0.014 0.000 2.639 138 C HN 1.156 nan 8.230 nan 0.000 0.594 139 K N 3.046 123.241 120.400 -0.342 0.000 2.044 139 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 139 K C 1.054 177.402 176.600 -0.420 0.000 1.049 139 K CA 2.303 58.359 56.287 -0.385 0.000 0.927 139 K CB -0.200 31.956 32.500 -0.574 0.000 0.713 139 K HN 0.902 nan 8.250 nan 0.000 0.443 140 Y N -0.063 120.153 120.300 -0.140 0.000 2.163 140 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 140 Y C 2.745 178.610 175.900 -0.058 0.000 1.112 140 Y CA 1.102 59.147 58.100 -0.092 0.000 1.104 140 Y CB -0.529 37.872 38.460 -0.099 0.000 1.016 140 Y HN 0.369 nan 8.280 nan 0.000 0.497 141 C N -0.245 119.128 119.300 0.122 0.000 2.618 141 C HA 0.217 4.676 4.460 -0.000 0.000 0.264 141 C C 0.705 175.717 174.990 0.038 0.000 1.334 141 C CA -0.221 58.850 59.018 0.087 0.000 1.731 141 C CB -1.345 26.470 27.740 0.125 0.000 1.852 141 C HN 0.631 nan 8.230 nan 0.000 0.566 142 E N 0.546 120.751 120.200 0.008 0.000 2.360 142 E HA -0.166 4.184 4.350 -0.000 0.000 0.238 142 E C -0.641 175.923 176.600 -0.060 0.000 1.186 142 E CA 0.551 56.934 56.400 -0.029 0.000 0.719 142 E CB -0.835 28.844 29.700 -0.035 0.000 1.236 142 E HN 0.681 nan 8.360 nan 0.000 0.386 143 K N 1.132 121.479 120.400 -0.089 0.000 2.185 143 K HA 0.337 4.657 4.320 -0.000 0.000 0.269 143 K C -0.133 176.174 176.600 -0.489 0.000 0.987 143 K CA -0.404 55.694 56.287 -0.314 0.000 0.865 143 K CB 1.560 33.834 32.500 -0.377 0.000 1.090 143 K HN 0.160 nan 8.250 nan 0.000 0.450 144 E N 2.812 122.720 120.200 -0.485 0.000 2.156 144 E HA 0.355 4.705 4.350 -0.000 0.000 0.279 144 E C -1.070 175.258 176.600 -0.452 0.000 0.965 144 E CA -0.414 55.795 56.400 -0.318 0.000 0.789 144 E CB 0.570 30.190 29.700 -0.133 0.000 1.098 144 E HN 0.234 nan 8.360 nan 0.000 0.397 145 F N 1.138 121.138 119.950 0.084 0.000 2.618 145 F HA 0.366 4.893 4.527 0.000 0.000 0.332 145 F C 0.520 176.341 175.800 0.034 0.000 1.061 145 F CA -0.975 57.054 58.000 0.048 0.000 0.974 145 F CB 1.723 40.743 39.000 0.033 0.000 1.310 145 F HN 0.245 nan 8.300 nan 0.000 0.491 146 S N 0.466 116.307 115.700 0.234 0.000 2.537 146 S HA 0.109 4.578 4.470 -0.000 0.000 0.275 146 S C 1.268 175.930 174.600 0.103 0.000 1.272 146 S CA -0.565 57.722 58.200 0.146 0.000 1.050 146 S CB 0.152 63.400 63.200 0.081 0.000 0.961 146 S HN 0.780 nan 8.310 nan 0.000 0.496 147 H N 5.674 124.741 119.070 -0.005 0.000 2.426 147 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 147 H C 1.256 176.537 175.328 -0.078 0.000 1.107 147 H CA 2.040 58.049 56.048 -0.066 0.000 1.298 147 H CB -0.677 29.038 29.762 -0.077 0.000 1.377 147 H HN 0.681 nan 8.280 nan 0.000 0.519 148 N N 1.501 119.767 118.700 -0.723 0.000 2.061 148 N HA -0.127 4.613 4.740 -0.000 0.000 0.193 148 N C 2.202 177.563 175.510 -0.248 0.000 1.030 148 N CA 1.609 54.342 53.050 -0.529 0.000 0.856 148 N CB -0.778 37.496 38.487 -0.355 0.000 1.023 148 N HN 0.295 nan 8.380 nan 0.000 0.424 149 V N 1.377 121.195 119.914 -0.160 0.000 2.358 149 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 149 V C 2.606 178.601 176.094 -0.166 0.000 1.047 149 V CA 1.059 63.286 62.300 -0.121 0.000 1.035 149 V CB -0.458 31.331 31.823 -0.056 0.000 0.658 149 V HN 0.078 nan 8.190 nan 0.000 0.452 150 V N -0.467 119.333 119.914 -0.191 0.000 2.515 150 V HA -0.161 3.958 4.120 -0.000 0.000 0.250 150 V C 2.149 178.134 176.094 -0.181 0.000 1.058 150 V CA 1.506 63.654 62.300 -0.253 0.000 1.064 150 V CB -0.445 31.158 31.823 -0.366 0.000 0.675 150 V HN 0.441 nan 8.190 nan 0.000 0.461 151 L N -0.274 120.855 121.223 -0.157 0.000 2.552 151 L HA 0.023 4.362 4.340 -0.000 0.000 0.227 151 L C 2.329 179.155 176.870 -0.073 0.000 1.146 151 L CA 0.851 55.627 54.840 -0.106 0.000 0.858 151 L CB -0.390 41.590 42.059 -0.132 0.000 0.969 151 L HN 0.337 nan 8.230 nan 0.000 0.451 152 A N -0.576 122.190 122.820 -0.091 0.000 1.871 152 A HA 0.090 4.410 4.320 -0.000 0.000 0.211 152 A C 0.813 178.364 177.584 -0.056 0.000 1.207 152 A CA 1.046 53.044 52.037 -0.065 0.000 0.620 152 A CB -0.001 18.954 19.000 -0.074 0.000 0.860 152 A HN 0.489 nan 8.150 nan 0.000 0.450 153 N N 0.000 118.654 118.700 -0.077 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.008 53.050 -0.071 0.000 0.885 153 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667