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 1za2_1_B DATA FIRST_RESID 10 DATA SEQUENCE EAIKRGTVID HIPAQIGFKL LSLFKLTETD QRITIGLNLP SGEMGRKDLI DATA SEQUENCE KIENTFLSED QVDQLALYAP QATVNRIDNY EVVGKSRPSL PERIDNVLVC DATA SEQUENCE PNSNCISHAE PVSSSFAVRK RANDIALKCK YCEKEFSHNV VLAN 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.594 176.600 -0.011 0.000 1.382 10 E CA 0.000 56.401 56.400 0.001 0.000 0.976 10 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 11 A N 4.225 127.026 122.820 -0.031 0.000 2.893 11 A HA 0.336 4.655 4.320 -0.000 0.000 0.298 11 A C 0.249 177.700 177.584 -0.221 0.000 1.227 11 A CA -0.683 51.311 52.037 -0.071 0.000 0.845 11 A CB -0.371 18.633 19.000 0.007 0.000 1.430 11 A HN 0.553 nan 8.150 nan 0.000 0.493 12 I N -0.580 119.860 120.570 -0.216 0.000 3.227 12 I HA -0.201 3.969 4.170 -0.000 0.000 0.332 12 I C 1.120 176.906 176.117 -0.550 0.000 1.174 12 I CA 0.516 61.640 61.300 -0.294 0.000 1.478 12 I CB 0.270 38.149 38.000 -0.201 0.000 1.281 12 I HN 0.658 nan 8.210 nan 0.000 0.542 13 K N 4.577 124.642 120.400 -0.558 0.000 1.967 13 K HA -0.036 4.284 4.320 -0.000 0.000 0.212 13 K C 0.525 176.964 176.600 -0.268 0.000 1.044 13 K CA 1.701 57.605 56.287 -0.639 0.000 0.942 13 K CB -0.147 32.230 32.500 -0.205 0.000 0.726 13 K HN 0.785 nan 8.250 nan 0.000 0.440 14 R N -0.524 119.899 120.500 -0.129 0.000 2.673 14 R HA 0.616 4.956 4.340 -0.000 0.000 0.281 14 R C -0.494 175.726 176.300 -0.132 0.000 0.991 14 R CA -0.604 55.488 56.100 -0.014 0.000 0.896 14 R CB 2.200 32.580 30.300 0.132 0.000 1.201 14 R HN 0.289 nan 8.270 nan 0.000 0.457 15 G N 0.713 109.355 108.800 -0.263 0.000 2.351 15 G HA2 0.206 4.166 3.960 -0.000 0.000 0.279 15 G HA3 0.206 4.166 3.960 -0.000 0.000 0.279 15 G C -1.495 173.058 174.900 -0.578 0.000 1.297 15 G CA -0.637 44.089 45.100 -0.624 0.000 0.886 15 G HN 0.592 nan 8.290 nan 0.000 0.493 16 T N -0.350 113.936 114.554 -0.448 0.000 2.885 16 T HA 0.683 5.033 4.350 -0.000 0.000 0.285 16 T C -0.835 173.776 174.700 -0.149 0.000 1.019 16 T CA -0.406 61.547 62.100 -0.245 0.000 1.010 16 T CB 1.942 70.680 68.868 -0.216 0.000 1.022 16 T HN 0.895 nan 8.240 nan 0.000 0.466 17 V N 3.400 123.262 119.914 -0.087 0.000 2.525 17 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 17 V C -0.617 175.448 176.094 -0.049 0.000 1.034 17 V CA -0.758 61.500 62.300 -0.070 0.000 0.863 17 V CB 1.578 33.364 31.823 -0.061 0.000 0.999 17 V HN 0.782 nan 8.190 nan 0.000 0.423 18 I N 4.231 124.771 120.570 -0.050 0.000 2.307 18 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 18 I C -0.122 175.967 176.117 -0.047 0.000 1.054 18 I CA -0.043 61.238 61.300 -0.032 0.000 1.218 18 I CB 0.926 38.911 38.000 -0.024 0.000 1.398 18 I HN 0.548 nan 8.210 nan 0.000 0.475 19 D N 5.326 125.690 120.400 -0.061 0.000 2.332 19 D HA 0.204 4.844 4.640 -0.000 0.000 0.252 19 D C 0.265 176.505 176.300 -0.100 0.000 1.050 19 D CA -0.096 53.789 54.000 -0.192 0.000 0.970 19 D CB 0.847 41.443 40.800 -0.339 0.000 1.141 19 D HN 0.501 nan 8.370 nan 0.000 0.485 20 H N 0.529 119.608 119.070 0.015 0.000 2.748 20 H HA -0.159 4.397 4.556 -0.000 0.000 0.322 20 H C -0.317 175.028 175.328 0.027 0.000 1.208 20 H CA 0.380 56.439 56.048 0.019 0.000 1.151 20 H CB -1.853 27.919 29.762 0.017 0.000 1.505 20 H HN 0.355 nan 8.280 nan 0.000 0.429 21 I N 3.068 123.687 120.570 0.082 0.000 2.315 21 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 21 I C -1.628 174.537 176.117 0.080 0.000 1.006 21 I CA -1.715 59.632 61.300 0.079 0.000 1.265 21 I CB 1.423 39.455 38.000 0.054 0.000 1.387 21 I HN -0.086 nan 8.210 nan 0.000 0.475 22 P HA 0.011 nan 4.420 nan 0.000 0.266 22 P C -0.292 177.051 177.300 0.072 0.000 1.195 22 P CA -0.255 62.893 63.100 0.080 0.000 0.768 22 P CB 0.648 32.398 31.700 0.083 0.000 0.838 23 A N 3.845 126.701 122.820 0.059 0.000 2.584 23 A HA -0.063 4.257 4.320 -0.000 0.000 0.239 23 A C 1.030 178.649 177.584 0.058 0.000 1.043 23 A CA 0.509 52.576 52.037 0.051 0.000 0.756 23 A CB -0.609 18.414 19.000 0.039 0.000 0.963 23 A HN 0.663 nan 8.150 nan 0.000 0.511 24 Q N -0.147 119.689 119.800 0.059 0.000 2.466 24 Q HA -0.170 4.170 4.340 -0.000 0.000 0.248 24 Q C 0.477 176.533 176.000 0.094 0.000 0.791 24 Q CA 1.380 57.225 55.803 0.070 0.000 1.225 24 Q CB -1.662 27.109 28.738 0.054 0.000 1.418 24 Q HN 0.828 nan 8.270 nan 0.000 0.662 25 I N -2.244 118.382 120.570 0.093 0.000 4.312 25 I HA 0.089 4.259 4.170 -0.000 0.000 0.324 25 I C 2.176 178.336 176.117 0.071 0.000 1.298 25 I CA 1.282 62.636 61.300 0.090 0.000 1.231 25 I CB -0.687 37.383 38.000 0.117 0.000 1.152 25 I HN 0.179 nan 8.210 nan 0.000 0.421 26 G N 1.074 109.925 108.800 0.085 0.000 2.440 26 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 26 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 26 G C 1.609 176.559 174.900 0.085 0.000 1.154 26 G CA 0.519 45.664 45.100 0.074 0.000 0.767 26 G HN 0.276 nan 8.290 nan 0.000 0.552 27 F N 1.363 121.301 119.950 -0.021 0.000 2.113 27 F HA 0.124 4.650 4.527 -0.000 0.000 0.297 27 F C 2.668 178.432 175.800 -0.060 0.000 1.103 27 F CA 1.561 59.541 58.000 -0.034 0.000 1.248 27 F CB -0.259 38.722 39.000 -0.032 0.000 0.999 27 F HN 0.008 nan 8.300 nan 0.000 0.475 28 K N 0.308 120.648 120.400 -0.100 0.000 2.034 28 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 28 K C 2.131 178.516 176.600 -0.359 0.000 1.051 28 K CA 2.233 58.358 56.287 -0.271 0.000 0.931 28 K CB -0.673 31.702 32.500 -0.208 0.000 0.715 28 K HN 0.340 nan 8.250 nan 0.000 0.446 29 L N 0.880 121.983 121.223 -0.200 0.000 2.013 29 L HA -0.246 4.093 4.340 -0.000 0.000 0.212 29 L C 2.405 179.243 176.870 -0.054 0.000 1.073 29 L CA 1.260 56.081 54.840 -0.031 0.000 0.753 29 L CB -0.583 41.517 42.059 0.067 0.000 0.890 29 L HN 0.234 nan 8.230 nan 0.000 0.432 30 L N -1.084 120.040 121.223 -0.165 0.000 2.083 30 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 30 L C 2.670 179.366 176.870 -0.291 0.000 1.083 30 L CA 1.047 55.774 54.840 -0.189 0.000 0.752 30 L CB -0.492 41.444 42.059 -0.206 0.000 0.899 30 L HN 0.225 nan 8.230 nan 0.000 0.433 31 S N 0.141 115.543 115.700 -0.497 0.000 2.325 31 S HA -0.078 4.392 4.470 -0.000 0.000 0.213 31 S C 1.955 176.335 174.600 -0.366 0.000 1.031 31 S CA 0.945 58.860 58.200 -0.476 0.000 0.984 31 S CB -0.406 62.430 63.200 -0.606 0.000 0.939 31 S HN 0.246 nan 8.310 nan 0.000 0.438 32 L N -0.066 120.866 121.223 -0.485 0.000 2.081 32 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 32 L C 1.487 177.929 176.870 -0.713 0.000 1.080 32 L CA 1.513 55.948 54.840 -0.675 0.000 0.754 32 L CB -0.488 40.934 42.059 -1.061 0.000 0.893 32 L HN 0.292 nan 8.230 nan 0.000 0.433 33 F N -0.843 119.026 119.950 -0.136 0.000 2.641 33 F HA 0.165 4.692 4.527 -0.000 0.000 0.302 33 F C 0.691 176.445 175.800 -0.077 0.000 1.098 33 F CA -0.532 57.419 58.000 -0.082 0.000 1.318 33 F CB -0.052 38.908 39.000 -0.067 0.000 1.035 33 F HN -0.138 nan 8.300 nan 0.000 0.551 34 K N 0.878 121.272 120.400 -0.011 0.000 3.311 34 K HA -0.233 4.087 4.320 -0.000 0.000 0.270 34 K C 0.711 177.314 176.600 0.005 0.000 0.927 34 K CA 0.095 56.368 56.287 -0.024 0.000 0.706 34 K CB -1.840 30.652 32.500 -0.013 0.000 1.418 34 K HN 0.491 nan 8.250 nan 0.000 0.459 35 L N -0.198 121.028 121.223 0.006 0.000 2.291 35 L HA -0.108 4.231 4.340 -0.000 0.000 0.214 35 L C 2.374 179.233 176.870 -0.018 0.000 1.120 35 L CA 1.760 56.601 54.840 0.002 0.000 0.799 35 L CB -0.468 41.591 42.059 0.001 0.000 0.925 35 L HN 0.518 nan 8.230 nan 0.000 0.446 36 T N -4.237 110.301 114.554 -0.027 0.000 3.219 36 T HA 0.030 4.380 4.350 -0.000 0.000 0.249 36 T C 0.792 175.482 174.700 -0.016 0.000 1.099 36 T CA -0.076 62.011 62.100 -0.022 0.000 0.988 36 T CB -0.198 68.658 68.868 -0.020 0.000 0.999 36 T HN 0.273 nan 8.240 nan 0.000 0.550 37 E N 2.557 122.749 120.200 -0.014 0.000 2.341 37 E HA 0.233 4.582 4.350 -0.000 0.000 0.279 37 E C 0.147 176.744 176.600 -0.006 0.000 1.395 37 E CA -0.353 56.042 56.400 -0.009 0.000 1.648 37 E CB 0.102 29.797 29.700 -0.007 0.000 1.524 37 E HN 0.729 nan 8.360 nan 0.000 0.462 38 T N -3.744 110.805 114.554 -0.009 0.000 2.754 38 T HA 0.235 4.585 4.350 -0.000 0.000 0.296 38 T C 0.231 174.925 174.700 -0.010 0.000 1.205 38 T CA -0.799 61.295 62.100 -0.009 0.000 1.009 38 T CB 1.620 70.479 68.868 -0.015 0.000 1.368 38 T HN -0.191 nan 8.240 nan 0.000 0.509 39 D N -0.237 120.157 120.400 -0.009 0.000 2.366 39 D HA 0.076 4.716 4.640 -0.000 0.000 0.205 39 D C 0.242 176.534 176.300 -0.014 0.000 1.022 39 D CA 0.243 54.238 54.000 -0.009 0.000 0.868 39 D CB 0.363 41.160 40.800 -0.004 0.000 0.953 39 D HN 0.365 nan 8.370 nan 0.000 0.514 40 Q N 1.232 121.019 119.800 -0.021 0.000 2.330 40 Q HA 0.043 4.383 4.340 -0.000 0.000 0.279 40 Q C 0.453 176.431 176.000 -0.037 0.000 1.024 40 Q CA 0.176 55.959 55.803 -0.033 0.000 0.900 40 Q CB 0.810 29.520 28.738 -0.047 0.000 1.221 40 Q HN 0.144 nan 8.270 nan 0.000 0.396 41 R N 2.777 123.253 120.500 -0.040 0.000 2.458 41 R HA 0.144 4.483 4.340 -0.000 0.000 0.303 41 R C -0.483 175.786 176.300 -0.051 0.000 1.013 41 R CA 0.219 56.295 56.100 -0.040 0.000 1.026 41 R CB 0.008 30.284 30.300 -0.040 0.000 0.948 41 R HN 0.516 nan 8.270 nan 0.000 0.417 42 I N 3.336 123.882 120.570 -0.041 0.000 2.530 42 I HA 0.276 4.446 4.170 -0.000 0.000 0.297 42 I C -0.307 175.790 176.117 -0.035 0.000 1.011 42 I CA -0.757 60.517 61.300 -0.043 0.000 1.107 42 I CB 2.479 40.459 38.000 -0.033 0.000 1.285 42 I HN 0.590 nan 8.210 nan 0.000 0.436 43 T N 6.475 121.005 114.554 -0.040 0.000 2.841 43 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 43 T C -0.409 174.275 174.700 -0.026 0.000 0.991 43 T CA -0.357 61.724 62.100 -0.032 0.000 0.966 43 T CB 1.246 70.090 68.868 -0.040 0.000 0.962 43 T HN 0.254 nan 8.240 nan 0.000 0.438 44 I N 1.601 122.164 120.570 -0.012 0.000 2.608 44 I HA 0.723 4.893 4.170 -0.000 0.000 0.295 44 I C 0.323 176.439 176.117 -0.002 0.000 1.049 44 I CA -1.025 60.273 61.300 -0.003 0.000 1.063 44 I CB 2.416 40.426 38.000 0.017 0.000 1.248 44 I HN 0.760 nan 8.210 nan 0.000 0.424 45 G N 6.344 115.143 108.800 -0.002 0.000 2.702 45 G HA2 0.702 4.662 3.960 -0.000 0.000 0.295 45 G HA3 0.702 4.662 3.960 -0.000 0.000 0.295 45 G C -1.172 173.731 174.900 0.005 0.000 1.446 45 G CA -0.387 44.711 45.100 -0.003 0.000 0.983 45 G HN 0.390 nan 8.290 nan 0.000 0.520 46 L N 2.103 123.332 121.223 0.009 0.000 2.329 46 L HA 0.469 4.809 4.340 -0.000 0.000 0.279 46 L C 0.167 177.042 176.870 0.008 0.000 1.014 46 L CA -1.144 53.706 54.840 0.015 0.000 0.814 46 L CB 1.735 43.806 42.059 0.020 0.000 1.257 46 L HN 0.541 nan 8.230 nan 0.000 0.424 47 N N 1.589 120.296 118.700 0.012 0.000 2.747 47 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 47 N C -0.609 174.906 175.510 0.007 0.000 1.107 47 N CA 0.697 53.753 53.050 0.010 0.000 0.707 47 N CB -1.081 37.409 38.487 0.004 0.000 1.054 47 N HN 0.502 nan 8.380 nan 0.000 0.555 48 L N 1.123 122.349 121.223 0.006 0.000 2.418 48 L HA 0.340 4.679 4.340 -0.000 0.000 0.265 48 L C -1.469 175.405 176.870 0.008 0.000 1.143 48 L CA -1.432 53.409 54.840 0.002 0.000 0.809 48 L CB 0.371 42.425 42.059 -0.008 0.000 1.124 48 L HN -0.127 nan 8.230 nan 0.000 0.456 49 P HA 0.017 nan 4.420 nan 0.000 0.276 49 P C -0.047 177.266 177.300 0.021 0.000 1.253 49 P CA 0.008 63.117 63.100 0.015 0.000 0.766 49 P CB 1.638 33.346 31.700 0.012 0.000 0.845 50 S N 2.918 118.641 115.700 0.037 0.000 2.427 50 S HA 0.229 4.699 4.470 -0.000 0.000 0.224 50 S C 1.452 176.092 174.600 0.066 0.000 1.047 50 S CA 1.422 59.659 58.200 0.063 0.000 0.953 50 S CB -0.486 62.775 63.200 0.101 0.000 0.824 50 S HN 0.690 nan 8.310 nan 0.000 0.502 51 G N 0.686 109.515 108.800 0.048 0.000 2.797 51 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.195 51 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.195 51 G C 0.690 175.609 174.900 0.032 0.000 1.026 51 G CA 0.660 45.784 45.100 0.039 0.000 0.759 51 G HN 0.534 nan 8.290 nan 0.000 0.475 52 E N -0.393 119.828 120.200 0.035 0.000 2.879 52 E HA 0.256 4.606 4.350 -0.000 0.000 0.206 52 E C 1.900 178.516 176.600 0.026 0.000 0.969 52 E CA 0.282 56.697 56.400 0.025 0.000 1.496 52 E CB -0.549 29.161 29.700 0.017 0.000 1.454 52 E HN 0.398 nan 8.360 nan 0.000 0.750 53 M N 1.689 121.310 119.600 0.036 0.000 2.696 53 M HA 0.104 4.584 4.480 -0.000 0.000 0.220 53 M C 1.061 177.383 176.300 0.036 0.000 1.133 53 M CA 1.202 56.525 55.300 0.038 0.000 1.016 53 M CB -0.535 32.096 32.600 0.052 0.000 1.740 53 M HN 0.433 nan 8.290 nan 0.000 0.502 54 G N 1.647 110.466 108.800 0.032 0.000 4.430 54 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.332 54 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.332 54 G C 0.041 174.958 174.900 0.029 0.000 1.338 54 G CA 0.555 45.670 45.100 0.026 0.000 1.024 54 G HN 0.527 nan 8.290 nan 0.000 0.750 55 R N 0.676 121.194 120.500 0.030 0.000 2.854 55 R HA 0.728 5.068 4.340 -0.000 0.000 0.271 55 R C -0.600 175.722 176.300 0.038 0.000 0.996 55 R CA -0.424 55.693 56.100 0.028 0.000 0.961 55 R CB 1.977 32.289 30.300 0.020 0.000 1.182 55 R HN 0.822 nan 8.270 nan 0.000 0.479 56 K N -0.644 119.776 120.400 0.033 0.000 2.568 56 K HA 0.363 4.683 4.320 -0.000 0.000 0.273 56 K C -1.611 175.001 176.600 0.020 0.000 0.951 56 K CA -0.957 55.354 56.287 0.039 0.000 0.854 56 K CB 1.094 33.630 32.500 0.060 0.000 1.424 56 K HN 0.227 nan 8.250 nan 0.000 0.427 57 D N 1.249 121.665 120.400 0.026 0.000 2.329 57 D HA 0.320 4.960 4.640 -0.000 0.000 0.246 57 D C -0.618 175.678 176.300 -0.007 0.000 1.111 57 D CA -0.282 53.729 54.000 0.018 0.000 0.941 57 D CB 1.045 41.869 40.800 0.039 0.000 1.169 57 D HN 0.352 nan 8.370 nan 0.000 0.441 58 L N 2.247 123.460 121.223 -0.016 0.000 2.470 58 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 58 L C -1.453 175.400 176.870 -0.029 0.000 0.964 58 L CA -0.457 54.359 54.840 -0.040 0.000 0.839 58 L CB 1.468 43.489 42.059 -0.063 0.000 1.276 58 L HN 0.385 nan 8.230 nan 0.000 0.403 59 I N 4.443 124.992 120.570 -0.034 0.000 2.509 59 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 59 I C -0.395 175.690 176.117 -0.054 0.000 1.020 59 I CA -0.677 60.603 61.300 -0.034 0.000 1.088 59 I CB 2.307 40.292 38.000 -0.024 0.000 1.267 59 I HN 0.436 nan 8.210 nan 0.000 0.430 60 K N 7.132 127.496 120.400 -0.060 0.000 2.345 60 K HA 0.702 5.022 4.320 -0.000 0.000 0.255 60 K C -1.165 175.379 176.600 -0.094 0.000 0.934 60 K CA -0.600 55.638 56.287 -0.082 0.000 0.801 60 K CB 2.680 35.132 32.500 -0.080 0.000 1.137 60 K HN 0.496 nan 8.250 nan 0.000 0.424 61 I N 2.710 123.202 120.570 -0.130 0.000 2.493 61 I HA 0.163 4.333 4.170 -0.000 0.000 0.279 61 I C -0.135 175.857 176.117 -0.208 0.000 1.045 61 I CA -0.671 60.543 61.300 -0.143 0.000 1.106 61 I CB 1.597 39.516 38.000 -0.135 0.000 1.216 61 I HN 0.471 nan 8.210 nan 0.000 0.459 62 E N 5.438 125.536 120.200 -0.171 0.000 2.398 62 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 62 E C 0.049 176.534 176.600 -0.192 0.000 1.046 62 E CA -0.245 56.044 56.400 -0.187 0.000 0.908 62 E CB 0.297 29.922 29.700 -0.124 0.000 0.963 62 E HN 0.491 nan 8.360 nan 0.000 0.431 63 N N 0.784 119.363 118.700 -0.202 0.000 2.708 63 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 63 N C -1.084 174.338 175.510 -0.147 0.000 1.097 63 N CA 1.252 54.242 53.050 -0.099 0.000 0.710 63 N CB -1.165 37.310 38.487 -0.019 0.000 1.032 63 N HN 0.395 nan 8.380 nan 0.000 0.551 64 T N 0.329 114.613 114.554 -0.450 0.000 3.071 64 T HA 0.639 4.989 4.350 -0.000 0.000 0.311 64 T C -0.690 173.616 174.700 -0.656 0.000 1.042 64 T CA -0.458 61.445 62.100 -0.330 0.000 1.028 64 T CB 1.183 69.936 68.868 -0.192 0.000 1.068 64 T HN 0.071 nan 8.240 nan 0.000 0.451 65 F N 1.506 121.445 119.950 -0.019 0.000 2.593 65 F HA 0.744 5.271 4.527 -0.000 0.000 0.320 65 F C -0.441 175.344 175.800 -0.025 0.000 1.060 65 F CA -1.318 56.669 58.000 -0.022 0.000 0.940 65 F CB 1.430 40.420 39.000 -0.017 0.000 1.268 65 F HN 0.222 nan 8.300 nan 0.000 0.475 66 L N 1.269 122.583 121.223 0.151 0.000 2.346 66 L HA 0.588 4.928 4.340 -0.000 0.000 0.274 66 L C 0.003 176.905 176.870 0.053 0.000 1.007 66 L CA -0.956 53.921 54.840 0.061 0.000 0.818 66 L CB 2.101 44.158 42.059 -0.003 0.000 1.284 66 L HN 0.765 nan 8.230 nan 0.000 0.424 67 S N -0.466 115.249 115.700 0.026 0.000 2.608 67 S HA 0.073 4.543 4.470 -0.000 0.000 0.261 67 S C 0.857 175.457 174.600 0.001 0.000 1.314 67 S CA -0.373 57.836 58.200 0.014 0.000 0.992 67 S CB 0.878 64.083 63.200 0.008 0.000 0.935 67 S HN 0.814 nan 8.310 nan 0.000 0.564 68 E N -0.001 120.198 120.200 -0.001 0.000 2.409 68 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 68 E C 0.260 176.852 176.600 -0.014 0.000 1.024 68 E CA 1.272 57.669 56.400 -0.006 0.000 0.861 68 E CB -0.428 29.270 29.700 -0.004 0.000 0.788 68 E HN 0.725 nan 8.360 nan 0.000 0.521 69 D N 1.161 121.554 120.400 -0.013 0.000 2.162 69 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 69 D C 1.882 178.159 176.300 -0.037 0.000 0.964 69 D CA 0.792 54.783 54.000 -0.014 0.000 0.847 69 D CB -0.029 40.770 40.800 -0.002 0.000 0.988 69 D HN 0.180 nan 8.370 nan 0.000 0.480 70 Q N 0.239 120.011 119.800 -0.048 0.000 2.124 70 Q HA -0.096 4.243 4.340 -0.000 0.000 0.202 70 Q C 2.089 177.995 176.000 -0.155 0.000 0.977 70 Q CA 0.840 56.582 55.803 -0.101 0.000 0.850 70 Q CB 0.107 28.800 28.738 -0.075 0.000 0.901 70 Q HN 0.204 nan 8.270 nan 0.000 0.429 71 V N 1.112 120.970 119.914 -0.093 0.000 2.323 71 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 71 V C 1.361 177.409 176.094 -0.077 0.000 1.041 71 V CA 1.802 64.051 62.300 -0.085 0.000 1.025 71 V CB -0.430 31.370 31.823 -0.038 0.000 0.656 71 V HN 0.270 nan 8.190 nan 0.000 0.451 72 D N -0.243 120.126 120.400 -0.052 0.000 2.228 72 D HA -0.168 4.472 4.640 -0.000 0.000 0.203 72 D C 2.201 178.481 176.300 -0.033 0.000 0.988 72 D CA 0.846 54.826 54.000 -0.033 0.000 0.864 72 D CB -0.231 40.558 40.800 -0.019 0.000 0.928 72 D HN 0.339 nan 8.370 nan 0.000 0.469 73 Q N -0.368 119.389 119.800 -0.071 0.000 2.500 73 Q HA 0.004 4.344 4.340 -0.000 0.000 0.213 73 Q C 1.964 177.961 176.000 -0.004 0.000 0.974 73 Q CA 0.327 56.100 55.803 -0.050 0.000 0.918 73 Q CB 0.086 28.713 28.738 -0.185 0.000 0.980 73 Q HN 0.442 nan 8.270 nan 0.000 0.505 74 L N -1.062 120.137 121.223 -0.040 0.000 2.477 74 L HA 0.107 4.447 4.340 -0.000 0.000 0.220 74 L C 2.247 179.178 176.870 0.102 0.000 1.106 74 L CA 0.395 55.285 54.840 0.082 0.000 0.851 74 L CB -0.512 41.549 42.059 0.003 0.000 0.994 74 L HN 0.019 nan 8.230 nan 0.000 0.462 75 A N 1.221 124.053 122.820 0.021 0.000 1.909 75 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 75 A C 2.224 179.768 177.584 -0.067 0.000 1.223 75 A CA 2.009 54.034 52.037 -0.020 0.000 0.658 75 A CB -0.918 18.058 19.000 -0.040 0.000 0.831 75 A HN 0.387 nan 8.150 nan 0.000 0.462 76 L N -2.456 118.665 121.223 -0.170 0.000 2.131 76 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 76 L C 2.535 179.193 176.870 -0.353 0.000 1.092 76 L CA 1.415 56.054 54.840 -0.336 0.000 0.759 76 L CB -0.432 41.297 42.059 -0.550 0.000 0.903 76 L HN 0.582 nan 8.230 nan 0.000 0.435 77 Y N -0.717 119.637 120.300 0.091 0.000 2.301 77 Y HA 0.247 4.797 4.550 -0.000 0.000 0.295 77 Y C 1.397 177.340 175.900 0.073 0.000 1.126 77 Y CA 0.266 58.422 58.100 0.093 0.000 1.154 77 Y CB -0.067 38.470 38.460 0.129 0.000 1.075 77 Y HN -0.037 nan 8.280 nan 0.000 0.534 78 A N 1.277 124.223 122.820 0.211 0.000 3.030 78 A HA 0.373 4.693 4.320 -0.000 0.000 0.335 78 A C -2.013 175.619 177.584 0.079 0.000 1.089 78 A CA -1.219 50.898 52.037 0.133 0.000 0.807 78 A CB 0.104 19.183 19.000 0.132 0.000 1.099 78 A HN 0.039 nan 8.150 nan 0.000 0.474 79 P HA -0.189 nan 4.420 nan 0.000 0.215 79 P C 0.737 178.050 177.300 0.021 0.000 1.157 79 P CA 1.254 64.365 63.100 0.018 0.000 0.863 79 P CB 0.302 32.002 31.700 -0.002 0.000 0.787 80 Q N -0.361 119.456 119.800 0.029 0.000 2.472 80 Q HA 0.162 4.501 4.340 -0.000 0.000 0.208 80 Q C 1.219 177.247 176.000 0.047 0.000 0.958 80 Q CA 0.074 55.888 55.803 0.019 0.000 0.932 80 Q CB -0.700 28.044 28.738 0.009 0.000 1.007 80 Q HN 0.214 nan 8.270 nan 0.000 0.508 81 A N 1.061 123.926 122.820 0.075 0.000 2.475 81 A HA 0.223 4.543 4.320 -0.000 0.000 0.239 81 A C 0.078 177.722 177.584 0.100 0.000 1.087 81 A CA 0.452 52.554 52.037 0.108 0.000 0.779 81 A CB 0.319 19.369 19.000 0.083 0.000 1.036 81 A HN 0.125 nan 8.150 nan 0.000 0.506 82 T N 0.938 115.573 114.554 0.135 0.000 2.890 82 T HA 0.451 4.801 4.350 -0.000 0.000 0.295 82 T C -0.751 173.990 174.700 0.069 0.000 0.993 82 T CA -0.324 61.845 62.100 0.115 0.000 0.979 82 T CB 1.145 70.135 68.868 0.204 0.000 0.967 82 T HN 0.470 nan 8.240 nan 0.000 0.441 83 V N 5.294 125.232 119.914 0.041 0.000 2.406 83 V HA 0.385 4.504 4.120 -0.000 0.000 0.272 83 V C 0.012 176.125 176.094 0.031 0.000 1.043 83 V CA -0.827 61.486 62.300 0.022 0.000 0.915 83 V CB 0.871 32.700 31.823 0.010 0.000 0.988 83 V HN 0.756 nan 8.190 nan 0.000 0.466 84 N N 4.726 123.439 118.700 0.022 0.000 2.392 84 N HA 0.425 5.165 4.740 -0.000 0.000 0.283 84 N C -0.441 175.097 175.510 0.046 0.000 1.003 84 N CA -0.609 52.461 53.050 0.033 0.000 0.892 84 N CB 2.218 40.718 38.487 0.021 0.000 1.193 84 N HN 0.517 nan 8.380 nan 0.000 0.487 85 R N 1.786 122.340 120.500 0.090 0.000 2.221 85 R HA 0.400 4.740 4.340 -0.000 0.000 0.327 85 R C -0.638 175.757 176.300 0.158 0.000 1.033 85 R CA -0.438 55.771 56.100 0.182 0.000 0.887 85 R CB 0.467 30.887 30.300 0.200 0.000 1.057 85 R HN 0.431 nan 8.270 nan 0.000 0.455 86 I N 2.919 123.590 120.570 0.169 0.000 2.410 86 I HA 0.200 4.370 4.170 -0.000 0.000 0.286 86 I C -0.655 175.567 176.117 0.175 0.000 1.009 86 I CA -0.397 60.970 61.300 0.111 0.000 1.111 86 I CB 1.697 39.702 38.000 0.009 0.000 1.262 86 I HN 0.423 nan 8.210 nan 0.000 0.443 87 D N 5.542 126.032 120.400 0.150 0.000 2.649 87 D HA 0.297 4.937 4.640 -0.000 0.000 0.249 87 D C -0.024 176.351 176.300 0.125 0.000 1.112 87 D CA -0.371 53.719 54.000 0.151 0.000 0.850 87 D CB 1.168 42.036 40.800 0.113 0.000 1.399 87 D HN 0.550 nan 8.370 nan 0.000 0.503 88 N N 3.998 122.787 118.700 0.147 0.000 2.696 88 N HA -0.309 4.431 4.740 -0.000 0.000 0.256 88 N C -0.429 175.287 175.510 0.343 0.000 1.031 88 N CA 0.422 53.615 53.050 0.238 0.000 0.730 88 N CB -0.670 37.908 38.487 0.153 0.000 0.894 88 N HN 0.539 nan 8.380 nan 0.000 0.544 89 Y N -3.244 117.076 120.300 0.033 0.000 4.873 89 Y HA -0.324 4.226 4.550 -0.000 0.000 0.245 89 Y C 0.503 176.418 175.900 0.025 0.000 0.978 89 Y CA 1.726 59.841 58.100 0.024 0.000 1.955 89 Y CB -1.073 37.398 38.460 0.017 0.000 1.450 89 Y HN 0.411 nan 8.280 nan 0.000 0.515 90 E N -0.042 120.252 120.200 0.157 0.000 2.183 90 E HA 0.449 4.799 4.350 -0.000 0.000 0.271 90 E C -0.160 176.485 176.600 0.075 0.000 0.919 90 E CA -0.692 55.769 56.400 0.102 0.000 0.781 90 E CB 1.830 31.583 29.700 0.088 0.000 1.140 90 E HN -0.107 nan 8.360 nan 0.000 0.402 91 V N 4.772 124.722 119.914 0.060 0.000 2.106 91 V HA -0.076 4.043 4.120 -0.000 0.000 0.235 91 V C 1.882 178.008 176.094 0.052 0.000 1.454 91 V CA 0.416 62.748 62.300 0.053 0.000 1.458 91 V CB -0.601 31.247 31.823 0.043 0.000 1.506 91 V HN 0.542 nan 8.190 nan 0.000 0.498 92 V N 4.252 124.201 119.914 0.058 0.000 2.223 92 V HA -0.098 4.022 4.120 -0.000 0.000 0.246 92 V C 1.317 177.433 176.094 0.037 0.000 1.045 92 V CA 2.318 64.645 62.300 0.044 0.000 1.004 92 V CB -0.461 31.386 31.823 0.039 0.000 0.641 92 V HN 0.723 nan 8.190 nan 0.000 0.457 93 G N -0.394 108.431 108.800 0.043 0.000 2.432 93 G HA2 0.668 4.627 3.960 -0.000 0.000 0.331 93 G HA3 0.668 4.627 3.960 -0.000 0.000 0.331 93 G C -1.145 173.782 174.900 0.044 0.000 1.170 93 G CA -0.447 44.675 45.100 0.036 0.000 0.943 93 G HN 0.930 nan 8.290 nan 0.000 0.483 94 K N -0.661 119.760 120.400 0.036 0.000 2.501 94 K HA 0.732 5.052 4.320 -0.000 0.000 0.252 94 K C -0.757 175.861 176.600 0.031 0.000 0.934 94 K CA -0.684 55.627 56.287 0.039 0.000 0.797 94 K CB 2.138 34.663 32.500 0.042 0.000 1.270 94 K HN 0.694 nan 8.250 nan 0.000 0.431 95 S N 1.547 117.266 115.700 0.030 0.000 2.627 95 S HA 0.635 5.105 4.470 -0.000 0.000 0.283 95 S C -1.151 173.462 174.600 0.022 0.000 1.127 95 S CA -1.114 57.099 58.200 0.021 0.000 0.863 95 S CB 1.798 65.008 63.200 0.016 0.000 1.121 95 S HN 0.825 nan 8.310 nan 0.000 0.479 96 R N 0.549 121.057 120.500 0.014 0.000 2.514 96 R HA 0.666 5.006 4.340 -0.000 0.000 0.301 96 R C -3.095 173.207 176.300 0.004 0.000 0.962 96 R CA -1.740 54.368 56.100 0.013 0.000 0.882 96 R CB 0.821 31.125 30.300 0.008 0.000 1.143 96 R HN 0.460 nan 8.270 nan 0.000 0.452 97 P HA 0.028 nan 4.420 nan 0.000 0.261 97 P C -1.179 176.114 177.300 -0.010 0.000 1.183 97 P CA 0.461 63.557 63.100 -0.006 0.000 0.761 97 P CB 0.799 32.498 31.700 -0.002 0.000 0.785 98 S N 2.906 118.598 115.700 -0.013 0.000 2.525 98 S HA 0.323 4.793 4.470 -0.000 0.000 0.290 98 S C -0.134 174.454 174.600 -0.019 0.000 1.152 98 S CA -0.760 57.431 58.200 -0.015 0.000 1.072 98 S CB 0.668 63.861 63.200 -0.012 0.000 1.027 98 S HN 0.319 nan 8.310 nan 0.000 0.500 99 L N 5.560 126.768 121.223 -0.025 0.000 2.601 99 L HA 0.185 4.525 4.340 -0.000 0.000 0.277 99 L C -1.847 175.013 176.870 -0.016 0.000 1.219 99 L CA -0.771 54.050 54.840 -0.030 0.000 0.915 99 L CB -0.222 41.813 42.059 -0.040 0.000 1.160 99 L HN 0.408 nan 8.230 nan 0.000 0.494 100 P HA 0.075 nan 4.420 nan 0.000 0.276 100 P C -0.121 177.186 177.300 0.012 0.000 1.252 100 P CA -0.382 62.722 63.100 0.007 0.000 0.802 100 P CB 0.838 32.550 31.700 0.021 0.000 1.035 101 E N 0.461 120.671 120.200 0.018 0.000 2.086 101 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 101 E C 0.315 176.937 176.600 0.037 0.000 0.975 101 E CA 0.654 57.066 56.400 0.020 0.000 0.813 101 E CB 0.341 30.049 29.700 0.014 0.000 0.768 101 E HN 0.374 nan 8.360 nan 0.000 0.457 102 R N -0.352 120.178 120.500 0.049 0.000 2.836 102 R HA 0.569 4.909 4.340 -0.000 0.000 0.269 102 R C -0.966 175.397 176.300 0.105 0.000 1.010 102 R CA -0.742 55.404 56.100 0.077 0.000 0.930 102 R CB 1.896 32.231 30.300 0.058 0.000 1.218 102 R HN -0.027 nan 8.270 nan 0.000 0.473 103 I N 1.737 122.402 120.570 0.159 0.000 2.497 103 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 103 I C -1.111 175.150 176.117 0.241 0.000 1.060 103 I CA -0.709 60.705 61.300 0.190 0.000 1.071 103 I CB 1.920 40.024 38.000 0.175 0.000 1.216 103 I HN 0.390 nan 8.210 nan 0.000 0.442 104 D N 5.289 125.809 120.400 0.200 0.000 2.340 104 D HA 0.444 5.084 4.640 -0.000 0.000 0.243 104 D C 0.545 176.952 176.300 0.178 0.000 0.988 104 D CA -0.304 53.807 54.000 0.185 0.000 0.959 104 D CB 1.325 42.200 40.800 0.124 0.000 1.226 104 D HN 0.515 nan 8.370 nan 0.000 0.509 105 N N -0.916 117.876 118.700 0.155 0.000 1.922 105 N HA -0.246 4.494 4.740 -0.000 0.000 0.219 105 N C 1.465 177.022 175.510 0.078 0.000 0.931 105 N CA 2.066 55.181 53.050 0.109 0.000 3.603 105 N CB -1.200 37.340 38.487 0.087 0.000 0.737 105 N HN 0.392 nan 8.380 nan 0.000 0.353 106 V N -1.068 118.886 119.914 0.067 0.000 2.788 106 V HA 0.249 4.369 4.120 -0.000 0.000 0.251 106 V C 1.435 177.545 176.094 0.027 0.000 1.068 106 V CA 0.759 63.047 62.300 -0.021 0.000 1.090 106 V CB -0.280 31.445 31.823 -0.163 0.000 0.710 106 V HN 0.227 nan 8.190 nan 0.000 0.467 107 L N 0.756 122.035 121.223 0.093 0.000 2.421 107 L HA 0.557 4.897 4.340 -0.000 0.000 0.263 107 L C -0.463 176.492 176.870 0.142 0.000 1.122 107 L CA -0.550 54.306 54.840 0.027 0.000 0.804 107 L CB 1.626 43.565 42.059 -0.200 0.000 1.150 107 L HN -0.031 nan 8.230 nan 0.000 0.457 108 V N 0.759 120.714 119.914 0.069 0.000 2.444 108 V HA 0.138 4.258 4.120 -0.000 0.000 0.294 108 V C -0.180 176.047 176.094 0.222 0.000 1.022 108 V CA -0.791 61.619 62.300 0.184 0.000 0.850 108 V CB 1.735 33.627 31.823 0.116 0.000 0.992 108 V HN 0.907 nan 8.190 nan 0.000 0.426 109 C N 8.361 127.923 119.300 0.437 0.000 2.638 109 C HA 0.188 4.648 4.460 -0.000 0.000 0.410 109 C C -0.466 174.614 174.990 0.149 0.000 1.404 109 C CA -0.692 58.549 59.018 0.371 0.000 1.651 109 C CB 0.159 28.045 27.740 0.244 0.000 2.495 109 C HN 0.822 nan 8.230 nan 0.000 0.606 110 P HA -0.062 nan 4.420 nan 0.000 0.225 110 P C -0.017 177.222 177.300 -0.102 0.000 1.148 110 P CA 0.936 63.850 63.100 -0.310 0.000 0.779 110 P CB -0.175 31.099 31.700 -0.710 0.000 0.780 111 N N -0.092 118.643 118.700 0.058 0.000 2.401 111 N HA 0.010 4.750 4.740 -0.000 0.000 0.255 111 N C 0.981 176.665 175.510 0.289 0.000 1.110 111 N CA 0.170 53.363 53.050 0.238 0.000 0.949 111 N CB 0.312 39.012 38.487 0.355 0.000 1.110 111 N HN -0.106 nan 8.380 nan 0.000 0.490 112 S N 2.663 118.449 115.700 0.143 0.000 2.453 112 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 112 S C 1.300 176.000 174.600 0.167 0.000 1.005 112 S CA 0.609 58.844 58.200 0.058 0.000 0.949 112 S CB -0.186 63.000 63.200 -0.023 0.000 0.774 112 S HN 0.648 nan 8.310 nan 0.000 0.510 113 N N 0.571 119.366 118.700 0.158 0.000 2.336 113 N HA 0.111 4.851 4.740 -0.000 0.000 0.189 113 N C 0.069 175.652 175.510 0.121 0.000 1.113 113 N CA -0.202 52.921 53.050 0.122 0.000 0.858 113 N CB -0.078 38.460 38.487 0.086 0.000 0.970 113 N HN 0.525 nan 8.380 nan 0.000 0.471 114 C N 0.224 119.619 119.300 0.159 0.000 2.653 114 C HA 0.157 4.617 4.460 -0.000 0.000 0.421 114 C C 2.198 177.141 174.990 -0.077 0.000 1.334 114 C CA -0.748 58.286 59.018 0.026 0.000 1.885 114 C CB -1.049 26.663 27.740 -0.047 0.000 2.645 114 C HN 0.498 nan 8.230 nan 0.000 0.601 115 I N 4.739 125.240 120.570 -0.116 0.000 2.567 115 I HA -0.110 4.060 4.170 -0.000 0.000 0.257 115 I C 2.493 178.422 176.117 -0.314 0.000 1.184 115 I CA 2.279 63.477 61.300 -0.172 0.000 1.451 115 I CB -0.185 37.716 38.000 -0.166 0.000 1.089 115 I HN 0.917 nan 8.210 nan 0.000 0.441 116 S N -0.603 114.806 115.700 -0.485 0.000 2.400 116 S HA -0.251 4.219 4.470 -0.000 0.000 0.232 116 S C 2.062 176.455 174.600 -0.346 0.000 1.025 116 S CA 1.287 59.158 58.200 -0.548 0.000 0.993 116 S CB -0.871 62.021 63.200 -0.513 0.000 0.808 116 S HN 0.549 nan 8.310 nan 0.000 0.478 117 H N 2.119 121.135 119.070 -0.090 0.000 2.293 117 H HA 0.163 4.719 4.556 -0.000 0.000 0.300 117 H C 2.599 177.895 175.328 -0.054 0.000 1.082 117 H CA 1.607 57.624 56.048 -0.051 0.000 1.308 117 H CB -0.944 28.800 29.762 -0.029 0.000 1.375 117 H HN 0.618 nan 8.280 nan 0.000 0.495 118 A N 1.176 124.028 122.820 0.054 0.000 2.072 118 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 118 A C 0.976 178.544 177.584 -0.027 0.000 1.156 118 A CA 0.239 52.285 52.037 0.013 0.000 0.701 118 A CB 0.247 19.253 19.000 0.010 0.000 0.816 118 A HN 0.186 nan 8.150 nan 0.000 0.458 119 E N 0.375 120.531 120.200 -0.073 0.000 2.250 119 E HA 0.277 4.627 4.350 -0.000 0.000 0.269 119 E C -2.432 174.118 176.600 -0.083 0.000 1.018 119 E CA -2.184 54.164 56.400 -0.087 0.000 0.873 119 E CB 0.488 30.109 29.700 -0.131 0.000 1.134 119 E HN 0.101 nan 8.360 nan 0.000 0.403 120 P HA 0.054 nan 4.420 nan 0.000 0.226 120 P C -0.351 176.926 177.300 -0.037 0.000 1.783 120 P CA 0.084 63.162 63.100 -0.037 0.000 0.980 120 P CB -0.303 31.385 31.700 -0.021 0.000 1.967 121 V N -2.299 117.579 119.914 -0.061 0.000 3.102 121 V HA 0.641 4.761 4.120 -0.000 0.000 0.312 121 V C 0.048 176.148 176.094 0.010 0.000 1.135 121 V CA -1.060 61.224 62.300 -0.026 0.000 1.022 121 V CB 1.786 33.558 31.823 -0.084 0.000 1.056 121 V HN 0.031 nan 8.190 nan 0.000 0.436 122 S N 1.802 117.548 115.700 0.077 0.000 2.585 122 S HA 0.562 5.032 4.470 -0.000 0.000 0.277 122 S C 0.434 175.125 174.600 0.153 0.000 1.241 122 S CA -0.187 58.069 58.200 0.093 0.000 1.041 122 S CB 1.242 64.494 63.200 0.086 0.000 0.987 122 S HN 1.326 nan 8.310 nan 0.000 0.512 123 S N 1.773 117.559 115.700 0.144 0.000 2.589 123 S HA 0.521 4.991 4.470 -0.000 0.000 0.265 123 S C 0.019 174.704 174.600 0.143 0.000 1.342 123 S CA -0.582 57.724 58.200 0.176 0.000 1.005 123 S CB 0.884 64.255 63.200 0.285 0.000 0.909 123 S HN 0.640 nan 8.310 nan 0.000 0.555 124 S N 0.707 116.393 115.700 -0.025 0.000 2.582 124 S HA 0.601 5.071 4.470 -0.000 0.000 0.287 124 S C -1.948 172.462 174.600 -0.318 0.000 1.146 124 S CA -0.788 57.382 58.200 -0.051 0.000 0.941 124 S CB 0.041 63.167 63.200 -0.124 0.000 1.115 124 S HN 0.573 nan 8.310 nan 0.000 0.458 125 F N 2.330 122.302 119.950 0.037 0.000 2.565 125 F HA 0.778 5.305 4.527 -0.000 0.000 0.313 125 F C 0.460 176.277 175.800 0.028 0.000 1.091 125 F CA -0.656 57.371 58.000 0.046 0.000 0.915 125 F CB 2.053 41.100 39.000 0.079 0.000 1.208 125 F HN 0.716 nan 8.300 nan 0.000 0.453 126 A N 2.105 125.030 122.820 0.176 0.000 2.328 126 A HA 0.690 5.010 4.320 -0.000 0.000 0.284 126 A C -0.847 176.810 177.584 0.122 0.000 1.160 126 A CA -0.539 51.559 52.037 0.102 0.000 0.818 126 A CB 0.396 19.424 19.000 0.047 0.000 1.087 126 A HN 0.550 nan 8.150 nan 0.000 0.504 127 V N 3.536 123.498 119.914 0.081 0.000 2.394 127 V HA 0.601 4.721 4.120 -0.000 0.000 0.282 127 V C 0.288 176.399 176.094 0.029 0.000 1.031 127 V CA -0.427 61.907 62.300 0.056 0.000 0.881 127 V CB 0.806 32.649 31.823 0.033 0.000 0.982 127 V HN 0.998 nan 8.190 nan 0.000 0.451 128 R N 3.766 124.281 120.500 0.024 0.000 2.502 128 R HA 0.545 4.885 4.340 -0.000 0.000 0.298 128 R C -0.722 175.576 176.300 -0.003 0.000 1.018 128 R CA -0.878 55.228 56.100 0.010 0.000 0.899 128 R CB 1.425 31.735 30.300 0.015 0.000 1.181 128 R HN 0.707 nan 8.270 nan 0.000 0.444 129 K N 4.327 124.717 120.400 -0.017 0.000 2.298 129 K HA 0.392 4.712 4.320 -0.000 0.000 0.280 129 K C -0.408 176.182 176.600 -0.016 0.000 1.032 129 K CA -0.643 55.627 56.287 -0.029 0.000 0.958 129 K CB 1.060 33.536 32.500 -0.039 0.000 0.978 129 K HN 0.941 nan 8.250 nan 0.000 0.472 130 R N 0.574 121.066 120.500 -0.013 0.000 3.853 130 R HA 0.431 4.771 4.340 -0.000 0.000 0.253 130 R C -0.983 175.317 176.300 -0.000 0.000 1.046 130 R CA -0.763 55.335 56.100 -0.004 0.000 0.856 130 R CB -0.068 30.234 30.300 0.003 0.000 1.667 130 R HN 0.489 nan 8.270 nan 0.000 0.400 131 A N 1.542 124.366 122.820 0.007 0.000 2.625 131 A HA 0.005 4.325 4.320 -0.000 0.000 0.289 131 A C -0.032 177.563 177.584 0.018 0.000 1.411 131 A CA 1.147 53.191 52.037 0.011 0.000 1.035 131 A CB -1.989 17.018 19.000 0.013 0.000 0.992 131 A HN 0.829 nan 8.150 nan 0.000 0.580 132 N N -0.105 118.603 118.700 0.012 0.000 2.815 132 N HA -0.264 4.476 4.740 -0.000 0.000 0.247 132 N C -0.187 175.343 175.510 0.032 0.000 1.030 132 N CA 1.378 54.440 53.050 0.019 0.000 0.881 132 N CB -0.728 37.775 38.487 0.027 0.000 1.134 132 N HN 1.017 nan 8.380 nan 0.000 0.582 133 D N -0.520 119.895 120.400 0.024 0.000 2.710 133 D HA 0.318 4.958 4.640 -0.000 0.000 0.276 133 D C -1.208 175.074 176.300 -0.030 0.000 1.267 133 D CA -0.620 53.398 54.000 0.030 0.000 0.772 133 D CB 0.351 41.273 40.800 0.205 0.000 1.299 133 D HN -0.077 nan 8.370 nan 0.000 0.421 134 I N 0.841 121.321 120.570 -0.151 0.000 2.396 134 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 134 I C 0.584 176.734 176.117 0.054 0.000 0.999 134 I CA -0.398 60.835 61.300 -0.111 0.000 1.310 134 I CB 1.424 39.270 38.000 -0.257 0.000 1.404 134 I HN 0.561 nan 8.210 nan 0.000 0.496 135 A N 7.415 130.266 122.820 0.052 0.000 2.292 135 A HA 0.860 5.180 4.320 -0.000 0.000 0.319 135 A C -0.700 176.950 177.584 0.109 0.000 1.206 135 A CA -0.534 51.558 52.037 0.092 0.000 0.835 135 A CB 0.462 19.499 19.000 0.063 0.000 1.164 135 A HN 0.677 nan 8.150 nan 0.000 0.505 136 L N 2.200 123.525 121.223 0.170 0.000 2.333 136 L HA 0.524 4.864 4.340 -0.000 0.000 0.280 136 L C 0.115 177.234 176.870 0.415 0.000 1.004 136 L CA -0.461 54.527 54.840 0.247 0.000 0.820 136 L CB 1.803 43.924 42.059 0.103 0.000 1.247 136 L HN 0.729 nan 8.230 nan 0.000 0.416 137 K N 2.730 123.350 120.400 0.367 0.000 2.307 137 K HA 0.327 4.647 4.320 -0.000 0.000 0.263 137 K C -0.797 175.900 176.600 0.161 0.000 0.973 137 K CA -0.561 55.881 56.287 0.259 0.000 0.846 137 K CB 1.640 34.196 32.500 0.095 0.000 1.100 137 K HN 0.702 nan 8.250 nan 0.000 0.438 138 C N 5.210 124.544 119.300 0.057 0.000 2.648 138 C HA 0.062 4.522 4.460 -0.000 0.000 0.415 138 C C 1.893 176.702 174.990 -0.302 0.000 1.366 138 C CA -0.010 58.744 59.018 -0.439 0.000 1.756 138 C CB -0.295 27.324 27.740 -0.201 0.000 2.549 138 C HN 1.044 nan 8.230 nan 0.000 0.597 139 K N 3.206 123.331 120.400 -0.458 0.000 2.152 139 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 139 K C 0.847 177.144 176.600 -0.505 0.000 1.048 139 K CA 2.138 58.134 56.287 -0.485 0.000 0.933 139 K CB -0.087 32.000 32.500 -0.688 0.000 0.721 139 K HN 0.894 nan 8.250 nan 0.000 0.447 140 Y N 0.083 120.285 120.300 -0.162 0.000 2.201 140 Y HA -0.153 4.397 4.550 -0.000 0.000 0.274 140 Y C 2.753 178.611 175.900 -0.069 0.000 1.085 140 Y CA 1.118 59.152 58.100 -0.110 0.000 1.079 140 Y CB -1.004 37.377 38.460 -0.131 0.000 1.017 140 Y HN 0.273 nan 8.280 nan 0.000 0.480 141 C N 0.187 119.565 119.300 0.130 0.000 2.472 141 C HA 0.085 4.545 4.460 -0.000 0.000 0.278 141 C C 0.914 175.934 174.990 0.050 0.000 1.447 141 C CA 0.218 59.290 59.018 0.090 0.000 1.773 141 C CB -1.546 26.267 27.740 0.121 0.000 1.793 141 C HN 0.714 nan 8.230 nan 0.000 0.544 142 E N -0.514 119.698 120.200 0.019 0.000 3.170 142 E HA -0.181 4.168 4.350 -0.000 0.000 0.284 142 E C -0.535 176.055 176.600 -0.017 0.000 0.967 142 E CA 0.718 57.112 56.400 -0.010 0.000 0.919 142 E CB -0.970 28.718 29.700 -0.020 0.000 1.469 142 E HN 0.692 nan 8.360 nan 0.000 0.444 143 K N 1.349 121.755 120.400 0.009 0.000 2.249 143 K HA 0.300 4.620 4.320 -0.000 0.000 0.280 143 K C 0.099 176.521 176.600 -0.296 0.000 1.033 143 K CA -0.016 56.173 56.287 -0.164 0.000 0.946 143 K CB 1.132 33.562 32.500 -0.117 0.000 1.005 143 K HN 0.155 nan 8.250 nan 0.000 0.469 144 E N 2.158 122.071 120.200 -0.478 0.000 2.179 144 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 144 E C -1.109 175.143 176.600 -0.579 0.000 0.945 144 E CA -0.510 55.707 56.400 -0.306 0.000 0.792 144 E CB 0.724 30.351 29.700 -0.121 0.000 1.125 144 E HN 0.252 nan 8.360 nan 0.000 0.397 145 F N 0.530 120.543 119.950 0.105 0.000 2.640 145 F HA 0.312 4.840 4.527 0.000 0.000 0.324 145 F C 0.303 176.134 175.800 0.051 0.000 1.077 145 F CA -1.049 56.992 58.000 0.070 0.000 0.965 145 F CB 1.663 40.703 39.000 0.068 0.000 1.351 145 F HN 0.220 nan 8.300 nan 0.000 0.487 146 S N -0.280 115.563 115.700 0.238 0.000 2.523 146 S HA 0.110 4.580 4.470 -0.000 0.000 0.275 146 S C 1.152 175.811 174.600 0.098 0.000 1.281 146 S CA -0.248 58.040 58.200 0.146 0.000 1.050 146 S CB -0.101 63.149 63.200 0.082 0.000 0.937 146 S HN 0.805 nan 8.310 nan 0.000 0.492 147 H N 4.500 123.575 119.070 0.008 0.000 2.466 147 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 147 H C 1.506 176.803 175.328 -0.053 0.000 1.113 147 H CA 2.127 58.145 56.048 -0.051 0.000 1.273 147 H CB -0.137 29.584 29.762 -0.070 0.000 1.371 147 H HN 0.559 nan 8.280 nan 0.000 0.528 148 N N 0.810 119.149 118.700 -0.603 0.000 2.142 148 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 148 N C 2.232 177.618 175.510 -0.206 0.000 1.023 148 N CA 1.891 54.657 53.050 -0.473 0.000 0.852 148 N CB -0.203 38.075 38.487 -0.349 0.000 0.998 148 N HN 0.556 nan 8.380 nan 0.000 0.424 149 V N -1.224 118.619 119.914 -0.118 0.000 2.548 149 V HA -0.027 4.093 4.120 -0.000 0.000 0.249 149 V C 2.228 178.246 176.094 -0.127 0.000 1.055 149 V CA 1.012 63.265 62.300 -0.079 0.000 1.065 149 V CB -0.718 31.105 31.823 -0.001 0.000 0.681 149 V HN -0.046 nan 8.190 nan 0.000 0.462 150 V N 0.059 119.881 119.914 -0.153 0.000 2.407 150 V HA -0.056 4.064 4.120 -0.000 0.000 0.245 150 V C 2.646 178.642 176.094 -0.163 0.000 1.041 150 V CA 1.519 63.683 62.300 -0.226 0.000 1.040 150 V CB -0.509 31.116 31.823 -0.330 0.000 0.671 150 V HN 0.410 nan 8.190 nan 0.000 0.455 151 L N 0.363 121.510 121.223 -0.126 0.000 2.217 151 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 151 L C 2.662 179.507 176.870 -0.041 0.000 1.107 151 L CA 1.882 56.688 54.840 -0.057 0.000 0.783 151 L CB -1.599 40.431 42.059 -0.048 0.000 0.919 151 L HN 0.399 nan 8.230 nan 0.000 0.442 152 A N -0.551 122.226 122.820 -0.072 0.000 2.131 152 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 152 A C 1.192 178.752 177.584 -0.041 0.000 1.158 152 A CA 1.181 53.186 52.037 -0.053 0.000 0.665 152 A CB -0.295 18.667 19.000 -0.063 0.000 0.795 152 A HN 0.588 nan 8.150 nan 0.000 0.460 153 N N 0.000 118.670 118.700 -0.050 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 153 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667