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 3eyo_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVRLVESGGG VVQPGGSLRL ScEGSGFKFG DHGIHWVRQA PGEGLQWLTV DATA SEQUENCE ISSDGTDERY TDSVKGRFTI SRDNSKNTMS LQMNNLRPED MGLYYcARDG DATA SEQUENCE KXXXXXXYSG LLDYWGQGTM VTVSSASFKG PSVFPLAPSX XXXXXXTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS DATA SEQUENCE LGTQTYIcNV NHKPSNTKVD KKVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.994 176.000 -0.009 0.000 1.003 1 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 2 V N 1.536 121.397 119.914 -0.087 0.000 2.485 2 V HA 0.308 4.432 4.120 0.006 0.000 0.287 2 V C 0.359 176.430 176.094 -0.037 0.000 1.022 2 V CA 0.394 62.628 62.300 -0.110 0.000 1.067 2 V CB 0.357 31.745 31.823 -0.726 0.000 0.967 2 V HN 0.372 nan 8.190 nan 0.000 0.479 3 R N 5.127 125.691 120.500 0.107 0.000 2.574 3 R HA 0.702 5.045 4.340 0.006 0.000 0.288 3 R C -1.466 174.934 176.300 0.168 0.000 1.004 3 R CA -0.750 55.408 56.100 0.097 0.000 0.895 3 R CB 2.214 32.548 30.300 0.057 0.000 1.191 3 R HN 0.562 nan 8.270 nan 0.000 0.444 4 L N 3.245 124.559 121.223 0.152 0.000 2.376 4 L HA 0.569 4.913 4.340 0.006 0.000 0.275 4 L C -0.997 175.951 176.870 0.130 0.000 0.987 4 L CA -1.054 53.883 54.840 0.161 0.000 0.828 4 L CB 2.199 44.346 42.059 0.147 0.000 1.249 4 L HN 0.313 nan 8.230 nan 0.000 0.409 5 V N 2.651 122.630 119.914 0.108 0.000 2.444 5 V HA 0.335 4.458 4.120 0.006 0.000 0.294 5 V C -0.384 175.785 176.094 0.125 0.000 1.022 5 V CA -0.756 61.607 62.300 0.106 0.000 0.850 5 V CB 1.936 33.802 31.823 0.071 0.000 0.992 5 V HN 0.659 nan 8.190 nan 0.000 0.426 6 E N 2.624 122.922 120.200 0.163 0.000 2.277 6 E HA 0.723 5.076 4.350 0.006 0.000 0.274 6 E C -0.034 176.666 176.600 0.167 0.000 1.022 6 E CA -0.258 56.282 56.400 0.234 0.000 0.853 6 E CB 1.631 31.536 29.700 0.341 0.000 1.086 6 E HN 0.843 nan 8.360 nan 0.000 0.397 7 S N -0.023 115.777 115.700 0.166 0.000 2.720 7 S HA 0.796 5.270 4.470 0.006 0.000 0.287 7 S C 0.806 175.437 174.600 0.052 0.000 1.168 7 S CA -0.372 57.879 58.200 0.086 0.000 0.832 7 S CB 1.565 64.804 63.200 0.065 0.000 1.166 7 S HN 0.881 nan 8.310 nan 0.000 0.493 8 G N -0.017 108.784 108.800 0.002 0.000 2.358 8 G HA2 -0.076 3.888 3.960 0.006 0.000 0.224 8 G HA3 -0.076 3.888 3.960 0.006 0.000 0.224 8 G C 0.883 175.728 174.900 -0.092 0.000 1.073 8 G CA 0.282 45.353 45.100 -0.048 0.000 0.635 8 G HN 1.764 nan 8.290 nan 0.000 0.509 9 G N 0.257 108.996 108.800 -0.101 0.000 2.902 9 G HA2 0.555 4.518 3.960 0.006 0.000 0.240 9 G HA3 0.555 4.518 3.960 0.006 0.000 0.240 9 G C 0.817 175.662 174.900 -0.092 0.000 1.244 9 G CA 1.638 46.655 45.100 -0.138 0.000 0.862 9 G HN 2.050 nan 8.290 nan 0.000 0.603 10 G N -2.219 106.529 108.800 -0.087 0.000 2.344 10 G HA2 0.476 4.440 3.960 0.006 0.000 0.282 10 G HA3 0.476 4.440 3.960 0.006 0.000 0.282 10 G C -1.429 173.467 174.900 -0.006 0.000 1.281 10 G CA -0.041 45.039 45.100 -0.033 0.000 0.877 10 G HN 1.171 nan 8.290 nan 0.000 0.494 11 V N -0.544 119.407 119.914 0.062 0.000 2.630 11 V HA 0.874 4.998 4.120 0.006 0.000 0.305 11 V C -0.026 176.138 176.094 0.117 0.000 1.046 11 V CA -0.579 61.800 62.300 0.133 0.000 0.934 11 V CB 1.405 33.393 31.823 0.275 0.000 1.003 11 V HN 0.954 nan 8.190 nan 0.000 0.451 12 V N 2.339 122.330 119.914 0.129 0.000 3.242 12 V HA 0.412 4.535 4.120 0.006 0.000 0.298 12 V C -1.050 175.102 176.094 0.097 0.000 1.352 12 V CA -0.570 61.777 62.300 0.079 0.000 1.052 12 V CB 2.641 34.469 31.823 0.009 0.000 1.101 12 V HN 0.966 nan 8.190 nan 0.000 0.446 13 Q N 2.482 122.318 119.800 0.060 0.000 2.214 13 Q HA 0.510 4.853 4.340 0.006 0.000 0.251 13 Q C -2.595 173.423 176.000 0.029 0.000 0.936 13 Q CA -1.732 54.100 55.803 0.047 0.000 0.894 13 Q CB 1.966 30.723 28.738 0.031 0.000 1.252 13 Q HN 0.424 nan 8.270 nan 0.000 0.448 14 P HA 0.038 nan 4.420 nan 0.000 0.264 14 P C -0.076 177.233 177.300 0.014 0.000 1.193 14 P CA 1.209 64.323 63.100 0.022 0.000 0.763 14 P CB 0.563 32.273 31.700 0.016 0.000 0.810 15 G N 1.740 110.549 108.800 0.015 0.000 2.175 15 G HA2 -0.128 3.835 3.960 0.006 0.000 0.244 15 G HA3 -0.128 3.835 3.960 0.006 0.000 0.244 15 G C 0.543 175.442 174.900 -0.003 0.000 0.982 15 G CA -0.215 44.890 45.100 0.008 0.000 0.641 15 G HN 0.877 nan 8.290 nan 0.000 0.527 16 G N -0.695 108.101 108.800 -0.007 0.000 2.568 16 G HA2 0.803 4.767 3.960 0.006 0.000 0.293 16 G HA3 0.803 4.767 3.960 0.006 0.000 0.293 16 G C -0.088 174.781 174.900 -0.052 0.000 1.347 16 G CA 0.502 45.587 45.100 -0.024 0.000 1.039 16 G HN 1.210 nan 8.290 nan 0.000 0.523 17 S N -1.558 114.098 115.700 -0.074 0.000 2.618 17 S HA 0.771 5.244 4.470 0.006 0.000 0.277 17 S C -1.001 173.512 174.600 -0.144 0.000 1.138 17 S CA -0.652 57.473 58.200 -0.125 0.000 0.844 17 S CB 1.871 64.999 63.200 -0.120 0.000 1.127 17 S HN 0.522 nan 8.310 nan 0.000 0.474 18 L N 0.804 121.900 121.223 -0.213 0.000 2.415 18 L HA 0.659 5.003 4.340 0.006 0.000 0.256 18 L C -0.859 175.860 176.870 -0.252 0.000 1.010 18 L CA -0.809 53.901 54.840 -0.216 0.000 0.826 18 L CB 2.592 44.495 42.059 -0.259 0.000 1.405 18 L HN 0.735 nan 8.230 nan 0.000 0.410 19 R N 1.672 122.053 120.500 -0.198 0.000 2.409 19 R HA 0.631 4.974 4.340 0.006 0.000 0.313 19 R C -1.623 174.579 176.300 -0.164 0.000 0.953 19 R CA -0.477 55.521 56.100 -0.171 0.000 0.849 19 R CB 1.158 31.400 30.300 -0.097 0.000 1.171 19 R HN 0.364 nan 8.270 nan 0.000 0.458 20 L N 1.729 122.824 121.223 -0.213 0.000 2.416 20 L HA 0.635 4.979 4.340 0.006 0.000 0.263 20 L C -0.197 176.723 176.870 0.085 0.000 1.065 20 L CA -0.171 54.573 54.840 -0.160 0.000 0.798 20 L CB 1.809 43.571 42.059 -0.495 0.000 1.267 20 L HN 0.765 nan 8.230 nan 0.000 0.467 21 S N -0.577 115.273 115.700 0.251 0.000 2.537 21 S HA 0.539 5.013 4.470 0.006 0.000 0.270 21 S C -1.783 173.031 174.600 0.357 0.000 1.142 21 S CA -0.601 57.775 58.200 0.294 0.000 0.870 21 S CB 1.105 64.390 63.200 0.142 0.000 1.112 21 S HN 0.723 nan 8.310 nan 0.000 0.466 22 c N 4.230 122.993 118.600 0.272 0.000 2.381 22 c HA 0.759 5.332 4.570 0.006 0.000 0.328 22 c C -0.614 173.546 174.090 0.116 0.000 1.190 22 c CA -0.378 56.044 56.329 0.155 0.000 1.369 22 c CB 0.003 42.503 42.510 -0.017 0.000 2.029 22 c HN 1.017 nan 8.230 nan 0.000 0.448 23 E N 4.283 124.519 120.200 0.060 0.000 2.156 23 E HA 0.644 4.997 4.350 0.006 0.000 0.279 23 E C 0.299 176.870 176.600 -0.049 0.000 0.965 23 E CA -0.193 56.176 56.400 -0.051 0.000 0.789 23 E CB 1.445 31.107 29.700 -0.062 0.000 1.098 23 E HN 0.862 nan 8.360 nan 0.000 0.397 24 G N 2.208 110.868 108.800 -0.233 0.000 2.502 24 G HA2 0.579 4.543 3.960 0.006 0.000 0.305 24 G HA3 0.579 4.543 3.960 0.006 0.000 0.305 24 G C -0.936 173.760 174.900 -0.341 0.000 1.190 24 G CA -0.494 44.528 45.100 -0.130 0.000 0.933 24 G HN 0.591 nan 8.290 nan 0.000 0.503 25 S N -2.012 113.489 115.700 -0.333 0.000 2.558 25 S HA 0.537 5.011 4.470 0.006 0.000 0.277 25 S C 0.321 174.856 174.600 -0.108 0.000 1.143 25 S CA 0.132 58.172 58.200 -0.266 0.000 0.865 25 S CB 1.293 64.433 63.200 -0.100 0.000 1.102 25 S HN 2.297 nan 8.310 nan 0.000 0.454 26 G N 0.714 109.459 108.800 -0.092 0.000 2.160 26 G HA2 -0.109 3.854 3.960 0.006 0.000 0.251 26 G HA3 -0.109 3.854 3.960 0.006 0.000 0.251 26 G C -0.239 174.782 174.900 0.201 0.000 1.008 26 G CA 0.835 45.965 45.100 0.050 0.000 0.724 26 G HN 1.925 nan 8.290 nan 0.000 0.514 27 F N -3.257 116.723 119.950 0.050 0.000 2.765 27 F HA 0.664 5.194 4.527 0.005 0.000 0.313 27 F C -0.807 175.092 175.800 0.166 0.000 1.136 27 F CA -2.001 56.065 58.000 0.109 0.000 0.952 27 F CB 0.499 39.584 39.000 0.142 0.000 1.268 27 F HN -0.071 nan 8.300 nan 0.000 0.441 28 K N 2.728 123.322 120.400 0.322 0.000 2.219 28 K HA 0.277 4.601 4.320 0.006 0.000 0.280 28 K C 0.138 176.965 176.600 0.379 0.000 1.104 28 K CA -0.349 56.071 56.287 0.222 0.000 0.925 28 K CB 0.274 32.851 32.500 0.128 0.000 1.261 28 K HN 0.666 nan 8.250 nan 0.000 0.445 29 F N 1.593 121.625 119.950 0.136 0.000 2.373 29 F HA -0.118 4.412 4.527 0.006 0.000 0.300 29 F C 1.654 177.572 175.800 0.197 0.000 1.080 29 F CA 1.468 59.603 58.000 0.225 0.000 1.417 29 F CB 0.276 39.202 39.000 -0.123 0.000 1.070 29 F HN 0.642 nan 8.300 nan 0.000 0.546 30 G N -0.949 107.937 108.800 0.143 0.000 2.603 30 G HA2 -0.147 3.817 3.960 0.006 0.000 0.214 30 G HA3 -0.147 3.817 3.960 0.006 0.000 0.214 30 G C 1.254 176.136 174.900 -0.029 0.000 1.140 30 G CA 0.526 45.640 45.100 0.023 0.000 0.800 30 G HN 0.232 nan 8.290 nan 0.000 0.533 31 D N 0.639 121.034 120.400 -0.008 0.000 2.158 31 D HA -0.040 4.603 4.640 0.006 0.000 0.197 31 D C 0.406 176.615 176.300 -0.153 0.000 0.995 31 D CA 0.976 54.908 54.000 -0.114 0.000 0.846 31 D CB -0.034 40.645 40.800 -0.201 0.000 0.941 31 D HN 0.479 nan 8.370 nan 0.000 0.456 32 H N -1.681 117.364 119.070 -0.041 0.000 2.621 32 H HA 0.604 5.164 4.556 0.006 0.000 0.360 32 H C 0.761 176.007 175.328 -0.136 0.000 1.163 32 H CA -0.675 55.332 56.048 -0.069 0.000 1.194 32 H CB 1.380 31.094 29.762 -0.080 0.000 1.649 32 H HN -0.083 nan 8.280 nan 0.000 0.532 33 G N 0.462 109.310 108.800 0.081 0.000 2.572 33 G HA2 0.473 4.436 3.960 0.006 0.000 0.261 33 G HA3 0.473 4.436 3.960 0.006 0.000 0.261 33 G C -0.557 174.276 174.900 -0.111 0.000 1.197 33 G CA -0.522 44.572 45.100 -0.010 0.000 0.870 33 G HN 0.562 nan 8.290 nan 0.000 0.548 34 I N 0.292 120.747 120.570 -0.193 0.000 2.533 34 I HA 0.305 4.479 4.170 0.006 0.000 0.290 34 I C -0.708 175.203 176.117 -0.344 0.000 1.056 34 I CA -0.849 60.306 61.300 -0.241 0.000 1.057 34 I CB 2.230 40.097 38.000 -0.221 0.000 1.240 34 I HN 0.404 nan 8.210 nan 0.000 0.423 35 H N 3.474 122.378 119.070 -0.276 0.000 2.533 35 H HA 0.369 4.928 4.556 0.006 0.000 0.343 35 H C -1.565 173.513 175.328 -0.416 0.000 1.160 35 H CA -0.325 55.575 56.048 -0.246 0.000 1.218 35 H CB 2.263 31.919 29.762 -0.177 0.000 1.566 35 H HN 0.526 nan 8.280 nan 0.000 0.522 36 W N 1.519 122.790 121.300 -0.049 0.000 2.600 36 W HA 0.464 5.128 4.660 0.007 0.000 0.325 36 W C -0.926 175.505 176.519 -0.148 0.000 1.034 36 W CA -0.507 56.812 57.345 -0.044 0.000 1.226 36 W CB 1.734 31.200 29.460 0.009 0.000 1.379 36 W HN 0.143 nan 8.180 nan 0.000 0.466 37 V N 4.317 124.387 119.914 0.260 0.000 2.709 37 V HA 0.582 4.705 4.120 0.006 0.000 0.308 37 V C -0.376 175.863 176.094 0.242 0.000 1.062 37 V CA -1.208 61.207 62.300 0.191 0.000 0.901 37 V CB 2.062 34.026 31.823 0.235 0.000 1.003 37 V HN 0.576 nan 8.190 nan 0.000 0.425 38 R N 3.487 124.008 120.500 0.034 0.000 2.803 38 R HA 0.774 5.118 4.340 0.006 0.000 0.276 38 R C -1.037 175.304 176.300 0.068 0.000 0.978 38 R CA -0.820 55.191 56.100 -0.149 0.000 0.939 38 R CB 2.233 32.084 30.300 -0.749 0.000 1.179 38 R HN 0.678 nan 8.270 nan 0.000 0.472 39 Q N 2.607 122.471 119.800 0.107 0.000 2.394 39 Q HA 0.446 4.789 4.340 0.006 0.000 0.261 39 Q C -1.304 174.764 176.000 0.114 0.000 1.023 39 Q CA -0.547 55.359 55.803 0.173 0.000 0.720 39 Q CB 1.914 30.850 28.738 0.330 0.000 1.241 39 Q HN 0.832 nan 8.270 nan 0.000 0.483 40 A N 4.552 127.427 122.820 0.091 0.000 2.313 40 A HA 0.569 4.893 4.320 0.006 0.000 0.261 40 A C -2.361 175.282 177.584 0.098 0.000 1.090 40 A CA -1.282 50.813 52.037 0.097 0.000 0.807 40 A CB -0.052 18.999 19.000 0.084 0.000 1.055 40 A HN 0.611 nan 8.150 nan 0.000 0.492 41 P HA 0.321 nan 4.420 nan 0.000 0.271 41 P C 0.664 178.012 177.300 0.081 0.000 1.233 41 P CA 1.581 64.738 63.100 0.095 0.000 0.764 41 P CB 0.631 32.395 31.700 0.108 0.000 0.825 42 G N 1.764 110.609 108.800 0.075 0.000 2.137 42 G HA2 -0.207 3.756 3.960 0.006 0.000 0.237 42 G HA3 -0.207 3.756 3.960 0.006 0.000 0.237 42 G C -0.073 174.861 174.900 0.056 0.000 1.002 42 G CA -0.245 44.892 45.100 0.062 0.000 0.702 42 G HN 0.534 nan 8.290 nan 0.000 0.515 43 E N -1.212 119.027 120.200 0.064 0.000 2.423 43 E HA 0.637 4.991 4.350 0.006 0.000 0.269 43 E C 0.928 177.567 176.600 0.065 0.000 0.948 43 E CA -0.567 55.870 56.400 0.061 0.000 0.802 43 E CB 1.488 31.227 29.700 0.065 0.000 1.339 43 E HN 0.279 nan 8.360 nan 0.000 0.445 44 G N 0.118 108.954 108.800 0.060 0.000 2.714 44 G HA2 0.521 4.484 3.960 0.006 0.000 0.197 44 G HA3 0.521 4.484 3.960 0.006 0.000 0.197 44 G C -0.573 174.380 174.900 0.088 0.000 1.449 44 G CA -0.555 44.581 45.100 0.059 0.000 1.065 44 G HN 0.239 nan 8.290 nan 0.000 0.575 45 L N 0.229 121.507 121.223 0.090 0.000 2.329 45 L HA 0.527 4.870 4.340 0.006 0.000 0.279 45 L C -0.239 176.718 176.870 0.145 0.000 1.014 45 L CA -0.636 54.289 54.840 0.142 0.000 0.814 45 L CB 1.902 44.053 42.059 0.154 0.000 1.257 45 L HN 0.713 nan 8.230 nan 0.000 0.424 46 Q N 2.018 121.912 119.800 0.157 0.000 2.331 46 Q HA 0.317 4.661 4.340 0.006 0.000 0.272 46 Q C -1.648 174.469 176.000 0.196 0.000 1.062 46 Q CA -0.851 55.048 55.803 0.159 0.000 0.806 46 Q CB 2.059 30.856 28.738 0.098 0.000 1.312 46 Q HN 0.599 nan 8.270 nan 0.000 0.431 47 W N 4.707 126.035 121.300 0.047 0.000 2.251 47 W HA 0.394 5.058 4.660 0.007 0.000 0.329 47 W C -0.753 175.798 176.519 0.054 0.000 1.234 47 W CA -0.186 57.191 57.345 0.052 0.000 1.228 47 W CB 0.782 30.257 29.460 0.025 0.000 1.135 47 W HN 0.838 nan 8.180 nan 0.000 0.576 48 L N 3.213 123.884 121.223 -0.920 0.000 2.758 48 L HA 0.324 4.668 4.340 0.006 0.000 0.234 48 L C 0.607 176.762 176.870 -1.191 0.000 1.049 48 L CA 0.284 54.655 54.840 -0.781 0.000 0.908 48 L CB 0.363 42.226 42.059 -0.327 0.000 1.362 48 L HN 0.482 nan 8.230 nan 0.000 0.499 49 T N -0.942 112.774 114.554 -1.396 0.000 2.770 49 T HA 0.524 4.877 4.350 0.006 0.000 0.323 49 T C -2.222 172.254 174.700 -0.373 0.000 1.683 49 T CA -0.358 61.257 62.100 -0.808 0.000 1.024 49 T CB 1.922 70.699 68.868 -0.152 0.000 1.557 49 T HN -0.156 nan 8.240 nan 0.000 0.494 50 V N 3.796 123.574 119.914 -0.226 0.000 3.012 50 V HA 0.809 4.933 4.120 0.006 0.000 0.307 50 V C -1.432 174.528 176.094 -0.225 0.000 1.166 50 V CA -0.842 61.270 62.300 -0.314 0.000 0.974 50 V CB 1.858 33.314 31.823 -0.612 0.000 1.040 50 V HN 1.009 nan 8.190 nan 0.000 0.428 51 I N 5.082 125.559 120.570 -0.156 0.000 2.436 51 I HA 0.575 4.748 4.170 0.006 0.000 0.289 51 I C 0.647 176.783 176.117 0.031 0.000 1.010 51 I CA -0.083 61.197 61.300 -0.034 0.000 1.098 51 I CB 2.112 40.117 38.000 0.008 0.000 1.266 51 I HN 0.984 nan 8.210 nan 0.000 0.434 52 S N 4.436 120.226 115.700 0.150 0.000 2.622 52 S HA -0.059 4.414 4.470 0.006 0.000 0.251 52 S C 1.061 175.687 174.600 0.043 0.000 1.402 52 S CA 0.423 58.721 58.200 0.164 0.000 0.972 52 S CB 0.579 63.788 63.200 0.015 0.000 0.913 52 S HN 0.818 nan 8.310 nan 0.000 0.573 53 S N -0.550 115.158 115.700 0.013 0.000 2.634 53 S HA 0.177 4.651 4.470 0.006 0.000 0.221 53 S C 0.246 174.831 174.600 -0.025 0.000 0.952 53 S CA 0.293 58.477 58.200 -0.027 0.000 0.930 53 S CB -0.503 62.686 63.200 -0.019 0.000 0.780 53 S HN 0.842 nan 8.310 nan 0.000 0.498 54 D N -0.550 119.843 120.400 -0.011 0.000 2.526 54 D HA 0.345 4.988 4.640 0.006 0.000 0.293 54 D C 1.405 177.716 176.300 0.018 0.000 1.081 54 D CA 0.801 54.800 54.000 -0.001 0.000 0.924 54 D CB -0.513 40.279 40.800 -0.014 0.000 1.498 54 D HN 0.479 nan 8.370 nan 0.000 0.497 55 G N -0.507 108.305 108.800 0.020 0.000 3.254 55 G HA2 -0.180 3.784 3.960 0.006 0.000 0.219 55 G HA3 -0.180 3.784 3.960 0.006 0.000 0.219 55 G C 1.218 176.140 174.900 0.036 0.000 0.964 55 G CA 0.638 45.760 45.100 0.037 0.000 0.823 55 G HN 0.451 nan 8.290 nan 0.000 0.579 56 T N -1.525 113.040 114.554 0.018 0.000 2.866 56 T HA 0.247 4.600 4.350 0.006 0.000 0.250 56 T C 0.701 175.416 174.700 0.024 0.000 1.033 56 T CA 1.384 63.494 62.100 0.016 0.000 1.145 56 T CB 0.259 69.123 68.868 -0.006 0.000 0.866 56 T HN 0.157 nan 8.240 nan 0.000 0.434 57 D N 1.653 122.060 120.400 0.013 0.000 2.225 57 D HA 0.379 5.022 4.640 0.006 0.000 0.249 57 D C -0.802 175.560 176.300 0.102 0.000 1.052 57 D CA -0.494 53.541 54.000 0.058 0.000 0.909 57 D CB 1.007 41.825 40.800 0.029 0.000 1.186 57 D HN 0.465 nan 8.370 nan 0.000 0.431 58 E N 2.340 122.578 120.200 0.064 0.000 2.274 58 E HA 0.448 4.801 4.350 0.006 0.000 0.269 58 E C -0.636 175.833 176.600 -0.218 0.000 0.891 58 E CA -1.065 55.277 56.400 -0.096 0.000 0.784 58 E CB 1.753 31.421 29.700 -0.053 0.000 1.225 58 E HN 0.125 nan 8.360 nan 0.000 0.412 59 R N 1.366 121.675 120.500 -0.317 0.000 2.828 59 R HA 0.664 5.007 4.340 0.006 0.000 0.264 59 R C -0.962 175.023 176.300 -0.525 0.000 1.022 59 R CA -1.049 54.949 56.100 -0.170 0.000 1.021 59 R CB 0.430 30.803 30.300 0.121 0.000 1.163 59 R HN 0.525 nan 8.270 nan 0.000 0.494 60 Y N -2.040 118.379 120.300 0.199 0.000 2.625 60 Y HA 0.395 4.948 4.550 0.006 0.000 0.338 60 Y C 0.363 176.356 175.900 0.154 0.000 1.123 60 Y CA -0.787 57.336 58.100 0.038 0.000 1.046 60 Y CB 2.044 40.511 38.460 0.012 0.000 1.299 60 Y HN 0.557 nan 8.280 nan 0.000 0.464 61 T N -0.442 114.225 114.554 0.189 0.000 2.928 61 T HA 0.199 4.553 4.350 0.006 0.000 0.284 61 T C 0.753 175.527 174.700 0.123 0.000 1.008 61 T CA -0.425 61.833 62.100 0.263 0.000 1.057 61 T CB 0.700 69.705 68.868 0.228 0.000 1.018 61 T HN 0.643 nan 8.240 nan 0.000 0.493 62 D N 1.875 122.344 120.400 0.114 0.000 2.248 62 D HA -0.160 4.483 4.640 0.006 0.000 0.189 62 D C 1.998 178.297 176.300 -0.003 0.000 1.011 62 D CA 1.933 55.967 54.000 0.056 0.000 0.868 62 D CB -0.521 40.309 40.800 0.050 0.000 0.931 62 D HN 0.577 nan 8.370 nan 0.000 0.449 63 S N -0.739 114.943 115.700 -0.031 0.000 2.442 63 S HA -0.108 4.365 4.470 0.006 0.000 0.236 63 S C 1.749 176.233 174.600 -0.194 0.000 1.007 63 S CA 1.247 59.395 58.200 -0.088 0.000 0.965 63 S CB 0.104 63.257 63.200 -0.079 0.000 0.773 63 S HN 0.261 nan 8.310 nan 0.000 0.504 64 V N -2.065 117.662 119.914 -0.312 0.000 3.528 64 V HA 0.451 4.574 4.120 0.006 0.000 0.294 64 V C 0.260 176.170 176.094 -0.307 0.000 1.404 64 V CA -0.478 61.479 62.300 -0.572 0.000 1.065 64 V CB -0.360 30.623 31.823 -1.400 0.000 0.904 64 V HN 0.071 nan 8.190 nan 0.000 0.435 65 K N 1.782 122.075 120.400 -0.177 0.000 2.436 65 K HA 0.416 4.739 4.320 0.006 0.000 0.282 65 K C 1.329 177.863 176.600 -0.110 0.000 1.044 65 K CA 1.125 57.330 56.287 -0.137 0.000 1.028 65 K CB 0.503 32.988 32.500 -0.024 0.000 0.919 65 K HN 0.649 nan 8.250 nan 0.000 0.474 66 G N 3.633 112.351 108.800 -0.137 0.000 2.659 66 G HA2 -0.336 3.627 3.960 0.006 0.000 0.212 66 G HA3 -0.336 3.627 3.960 0.006 0.000 0.212 66 G C 1.033 175.912 174.900 -0.035 0.000 1.226 66 G CA 0.096 45.154 45.100 -0.070 0.000 0.739 66 G HN 0.632 nan 8.290 nan 0.000 0.528 67 R N -0.372 120.140 120.500 0.020 0.000 2.119 67 R HA 0.315 4.658 4.340 0.006 0.000 0.222 67 R C 0.274 176.758 176.300 0.307 0.000 1.088 67 R CA 0.864 57.060 56.100 0.160 0.000 0.984 67 R CB -0.025 30.418 30.300 0.238 0.000 0.884 67 R HN 0.304 nan 8.270 nan 0.000 0.447 68 F N -0.288 119.550 119.950 -0.187 0.000 2.508 68 F HA 0.343 4.874 4.527 0.006 0.000 0.325 68 F C 0.338 175.958 175.800 -0.300 0.000 1.090 68 F CA -1.355 56.531 58.000 -0.190 0.000 0.945 68 F CB 2.068 40.990 39.000 -0.130 0.000 1.156 68 F HN -0.320 nan 8.300 nan 0.000 0.463 69 T N 4.560 119.144 114.554 0.050 0.000 2.928 69 T HA 0.651 5.005 4.350 0.006 0.000 0.296 69 T C -0.911 173.929 174.700 0.232 0.000 1.000 69 T CA -0.454 61.702 62.100 0.093 0.000 0.989 69 T CB 0.745 69.638 68.868 0.041 0.000 1.005 69 T HN 0.596 nan 8.240 nan 0.000 0.442 70 I N 3.500 124.319 120.570 0.416 0.000 2.924 70 I HA 0.824 4.997 4.170 0.006 0.000 0.316 70 I C -0.508 175.745 176.117 0.226 0.000 1.014 70 I CA -0.118 61.376 61.300 0.323 0.000 1.106 70 I CB 1.779 39.980 38.000 0.335 0.000 1.311 70 I HN 0.948 nan 8.210 nan 0.000 0.502 71 S N 3.274 119.093 115.700 0.198 0.000 2.643 71 S HA 0.567 5.040 4.470 0.006 0.000 0.266 71 S C -1.380 173.311 174.600 0.153 0.000 1.130 71 S CA -1.104 57.187 58.200 0.151 0.000 0.817 71 S CB 1.772 65.049 63.200 0.127 0.000 1.107 71 S HN 0.865 nan 8.310 nan 0.000 0.471 72 R N -0.170 120.410 120.500 0.133 0.000 2.781 72 R HA 0.829 5.172 4.340 0.006 0.000 0.268 72 R C -2.339 174.045 176.300 0.139 0.000 1.047 72 R CA -0.813 55.384 56.100 0.160 0.000 0.925 72 R CB 1.062 31.464 30.300 0.169 0.000 1.246 72 R HN 0.617 nan 8.270 nan 0.000 0.456 73 D N -0.309 120.193 120.400 0.170 0.000 2.881 73 D HA 0.144 4.787 4.640 0.006 0.000 0.238 73 D C -0.470 175.917 176.300 0.145 0.000 1.368 73 D CA -0.454 53.619 54.000 0.121 0.000 0.871 73 D CB 0.310 41.157 40.800 0.077 0.000 1.516 73 D HN 0.577 nan 8.370 nan 0.000 0.544 74 N N 0.340 119.166 118.700 0.210 0.000 2.184 74 N HA -0.202 4.542 4.740 0.006 0.000 0.190 74 N C 1.569 177.137 175.510 0.097 0.000 1.011 74 N CA 1.678 54.889 53.050 0.268 0.000 0.867 74 N CB -0.219 38.421 38.487 0.256 0.000 0.993 74 N HN 0.527 nan 8.380 nan 0.000 0.433 75 S N 0.007 115.739 115.700 0.053 0.000 2.537 75 S HA -0.001 4.472 4.470 0.006 0.000 0.240 75 S C 1.320 175.899 174.600 -0.035 0.000 0.981 75 S CA 0.797 59.002 58.200 0.008 0.000 0.948 75 S CB 0.014 63.222 63.200 0.013 0.000 0.759 75 S HN 0.393 nan 8.310 nan 0.000 0.531 76 K N 0.464 120.830 120.400 -0.055 0.000 2.450 76 K HA 0.249 4.573 4.320 0.006 0.000 0.206 76 K C -0.282 176.183 176.600 -0.225 0.000 1.148 76 K CA 0.048 56.274 56.287 -0.103 0.000 1.014 76 K CB 0.145 32.611 32.500 -0.056 0.000 0.966 76 K HN 0.369 nan 8.250 nan 0.000 0.566 77 N N 1.788 120.266 118.700 -0.370 0.000 2.815 77 N HA -0.167 4.577 4.740 0.006 0.000 0.249 77 N C -0.143 174.891 175.510 -0.793 0.000 1.114 77 N CA 0.749 53.215 53.050 -0.973 0.000 0.717 77 N CB -0.943 37.075 38.487 -0.781 0.000 1.074 77 N HN 0.480 nan 8.380 nan 0.000 0.555 78 T N -2.889 111.498 114.554 -0.278 0.000 2.708 78 T HA 0.838 5.192 4.350 0.006 0.000 0.256 78 T C -0.211 174.642 174.700 0.256 0.000 0.946 78 T CA -0.537 61.552 62.100 -0.017 0.000 1.039 78 T CB 2.366 71.247 68.868 0.022 0.000 1.557 78 T HN 0.184 nan 8.240 nan 0.000 0.576 79 M N -0.046 119.693 119.600 0.232 0.000 3.098 79 M HA 0.477 4.960 4.480 0.006 0.000 0.257 79 M C -2.365 174.086 176.300 0.250 0.000 0.904 79 M CA -0.310 55.145 55.300 0.259 0.000 0.791 79 M CB 0.841 33.614 32.600 0.288 0.000 1.609 79 M HN 0.954 nan 8.290 nan 0.000 0.571 80 S N 1.775 117.637 115.700 0.270 0.000 2.547 80 S HA 0.853 5.327 4.470 0.006 0.000 0.270 80 S C -1.793 172.969 174.600 0.270 0.000 1.150 80 S CA -0.786 57.575 58.200 0.268 0.000 0.850 80 S CB 2.294 65.582 63.200 0.147 0.000 1.118 80 S HN 0.974 nan 8.310 nan 0.000 0.461 81 L N 2.414 123.736 121.223 0.165 0.000 2.439 81 L HA 0.707 5.051 4.340 0.006 0.000 0.270 81 L C -0.979 175.787 176.870 -0.174 0.000 0.972 81 L CA -0.249 54.601 54.840 0.017 0.000 0.836 81 L CB 1.873 43.858 42.059 -0.123 0.000 1.255 81 L HN 0.687 nan 8.230 nan 0.000 0.404 82 Q N 5.266 124.982 119.800 -0.140 0.000 2.296 82 Q HA 0.632 4.976 4.340 0.006 0.000 0.257 82 Q C -1.475 174.293 176.000 -0.387 0.000 0.942 82 Q CA 0.092 55.770 55.803 -0.208 0.000 0.939 82 Q CB 1.172 29.847 28.738 -0.105 0.000 1.198 82 Q HN 0.711 nan 8.270 nan 0.000 0.429 83 M N 3.785 123.048 119.600 -0.562 0.000 2.243 83 M HA 0.537 5.020 4.480 0.006 0.000 0.324 83 M C -0.804 175.215 176.300 -0.468 0.000 1.031 83 M CA -0.885 53.842 55.300 -0.955 0.000 0.949 83 M CB 1.708 33.450 32.600 -1.429 0.000 1.615 83 M HN 0.482 nan 8.290 nan 0.000 0.430 84 N N 1.392 119.932 118.700 -0.267 0.000 2.531 84 N HA 0.301 5.045 4.740 0.006 0.000 0.290 84 N C -0.446 175.055 175.510 -0.014 0.000 1.257 84 N CA -0.670 52.316 53.050 -0.108 0.000 0.863 84 N CB 0.815 39.264 38.487 -0.063 0.000 1.320 84 N HN 0.764 nan 8.380 nan 0.000 0.538 85 N N 0.237 118.933 118.700 -0.007 0.000 2.684 85 N HA -0.222 4.522 4.740 0.006 0.000 0.284 85 N C -1.372 174.171 175.510 0.055 0.000 1.067 85 N CA 0.264 53.327 53.050 0.021 0.000 0.791 85 N CB -1.020 37.485 38.487 0.029 0.000 0.934 85 N HN 0.451 nan 8.380 nan 0.000 0.566 86 L N 1.814 123.057 121.223 0.034 0.000 2.349 86 L HA 0.391 4.735 4.340 0.006 0.000 0.275 86 L C 1.129 178.039 176.870 0.066 0.000 1.115 86 L CA -0.109 54.769 54.840 0.063 0.000 0.820 86 L CB 0.768 42.832 42.059 0.008 0.000 1.135 86 L HN 0.386 nan 8.230 nan 0.000 0.445 87 R N 3.493 124.048 120.500 0.092 0.000 2.902 87 R HA 0.459 4.803 4.340 0.006 0.000 0.258 87 R C -2.314 174.036 176.300 0.083 0.000 1.071 87 R CA -1.778 54.365 56.100 0.072 0.000 1.024 87 R CB 0.355 30.695 30.300 0.066 0.000 1.184 87 R HN 0.232 nan 8.270 nan 0.000 0.492 88 P HA 0.048 nan 4.420 nan 0.000 0.228 88 P C -0.566 176.779 177.300 0.075 0.000 1.764 88 P CA 0.355 63.498 63.100 0.073 0.000 0.929 88 P CB -0.025 31.706 31.700 0.052 0.000 1.675 89 E N -2.655 117.597 120.200 0.086 0.000 2.536 89 E HA 0.054 4.407 4.350 0.006 0.000 0.220 89 E C 0.765 177.431 176.600 0.109 0.000 0.876 89 E CA -0.120 56.325 56.400 0.077 0.000 1.190 89 E CB -0.374 29.359 29.700 0.054 0.000 1.191 89 E HN -0.101 nan 8.360 nan 0.000 0.557 90 D N 0.935 121.425 120.400 0.149 0.000 2.347 90 D HA 0.023 4.666 4.640 0.006 0.000 0.213 90 D C 0.505 176.981 176.300 0.293 0.000 0.985 90 D CA 0.312 54.462 54.000 0.249 0.000 0.879 90 D CB 0.152 41.115 40.800 0.272 0.000 0.919 90 D HN 0.282 nan 8.370 nan 0.000 0.526 91 M N 0.852 120.571 119.600 0.199 0.000 2.246 91 M HA 0.336 4.820 4.480 0.006 0.000 0.350 91 M C 0.305 176.739 176.300 0.224 0.000 1.406 91 M CA 0.642 56.059 55.300 0.195 0.000 1.089 91 M CB 0.303 32.992 32.600 0.149 0.000 1.782 91 M HN 0.117 nan 8.290 nan 0.000 0.457 92 G N 3.765 112.732 108.800 0.279 0.000 2.333 92 G HA2 0.299 4.262 3.960 0.006 0.000 0.288 92 G HA3 0.299 4.262 3.960 0.006 0.000 0.288 92 G C -2.520 172.555 174.900 0.292 0.000 1.286 92 G CA -1.031 44.210 45.100 0.235 0.000 0.865 92 G HN 0.685 nan 8.290 nan 0.000 0.506 93 L N 0.641 121.965 121.223 0.168 0.000 2.275 93 L HA 0.755 5.098 4.340 0.006 0.000 0.288 93 L C -1.135 175.740 176.870 0.007 0.000 1.046 93 L CA -1.124 53.752 54.840 0.061 0.000 0.805 93 L CB 0.592 42.593 42.059 -0.096 0.000 1.193 93 L HN 0.514 nan 8.230 nan 0.000 0.426 94 Y N 4.891 125.081 120.300 -0.184 0.000 2.328 94 Y HA 0.463 5.017 4.550 0.007 0.000 0.337 94 Y C -0.901 175.057 175.900 0.097 0.000 0.966 94 Y CA -0.656 57.452 58.100 0.013 0.000 1.136 94 Y CB 1.179 39.641 38.460 0.003 0.000 1.170 94 Y HN 0.461 nan 8.280 nan 0.000 0.470 95 Y N 2.051 122.671 120.300 0.532 0.000 2.387 95 Y HA 0.499 5.054 4.550 0.007 0.000 0.336 95 Y C 0.174 176.182 175.900 0.179 0.000 1.067 95 Y CA -1.456 56.886 58.100 0.404 0.000 1.114 95 Y CB 1.151 39.865 38.460 0.422 0.000 1.208 95 Y HN 0.617 nan 8.280 nan 0.000 0.458 96 c N 0.825 119.414 118.600 -0.018 0.000 2.355 96 c HA 0.992 5.566 4.570 0.006 0.000 0.332 96 c C 0.023 173.936 174.090 -0.296 0.000 1.255 96 c CA -0.819 55.159 56.329 -0.586 0.000 1.792 96 c CB -0.113 41.786 42.510 -1.018 0.000 2.300 96 c HN 0.992 nan 8.230 nan 0.000 0.515 97 A N 3.536 126.095 122.820 -0.435 0.000 2.414 97 A HA 0.808 5.132 4.320 0.006 0.000 0.306 97 A C -0.246 177.121 177.584 -0.363 0.000 1.054 97 A CA -0.701 50.995 52.037 -0.568 0.000 0.724 97 A CB 0.959 19.121 19.000 -1.397 0.000 1.267 97 A HN 1.060 nan 8.150 nan 0.000 0.418 98 R N 0.704 121.029 120.500 -0.291 0.000 2.615 98 R HA 0.328 4.671 4.340 0.006 0.000 0.270 98 R C -0.942 175.243 176.300 -0.192 0.000 1.081 98 R CA -0.121 55.824 56.100 -0.258 0.000 1.154 98 R CB 0.551 30.613 30.300 -0.395 0.000 1.063 98 R HN 0.793 nan 8.270 nan 0.000 0.519 99 D N 0.316 120.645 120.400 -0.118 0.000 2.228 99 D HA 0.351 4.995 4.640 0.006 0.000 0.247 99 D C -0.404 175.894 176.300 -0.004 0.000 0.995 99 D CA -0.214 53.797 54.000 0.018 0.000 0.903 99 D CB 1.432 42.310 40.800 0.130 0.000 1.205 99 D HN 0.618 nan 8.370 nan 0.000 0.459 100 G N 1.741 110.562 108.800 0.035 0.000 2.614 100 G HA2 0.126 4.090 3.960 0.006 0.000 0.239 100 G HA3 0.126 4.090 3.960 0.006 0.000 0.239 100 G C 0.194 175.214 174.900 0.200 0.000 1.240 100 G CA -0.282 44.863 45.100 0.076 0.000 0.842 100 G HN 0.527 nan 8.290 nan 0.000 0.584 109 S N 0.546 116.363 115.700 0.195 0.000 2.362 109 S HA 0.194 4.668 4.470 0.006 0.000 0.221 109 S C 1.790 176.418 174.600 0.047 0.000 1.032 109 S CA 0.780 59.037 58.200 0.094 0.000 0.973 109 S CB -0.189 63.058 63.200 0.078 0.000 0.849 109 S HN 1.732 nan 8.310 nan 0.000 0.465 110 G N 0.689 109.517 108.800 0.046 0.000 2.143 110 G HA2 -0.243 3.720 3.960 0.006 0.000 0.248 110 G HA3 -0.243 3.720 3.960 0.006 0.000 0.248 110 G C -0.232 174.596 174.900 -0.119 0.000 0.991 110 G CA 0.321 45.381 45.100 -0.066 0.000 0.689 110 G HN 0.498 nan 8.290 nan 0.000 0.522 111 L N 0.692 121.867 121.223 -0.080 0.000 2.353 111 L HA 0.643 4.986 4.340 0.006 0.000 0.270 111 L C -0.102 176.686 176.870 -0.138 0.000 1.003 111 L CA -0.945 53.839 54.840 -0.093 0.000 0.862 111 L CB 1.075 43.104 42.059 -0.049 0.000 1.221 111 L HN 0.021 nan 8.230 nan 0.000 0.430 112 L N 4.685 125.794 121.223 -0.189 0.000 2.363 112 L HA 0.195 4.539 4.340 0.006 0.000 0.286 112 L C 1.053 177.888 176.870 -0.058 0.000 1.106 112 L CA 0.219 54.891 54.840 -0.280 0.000 0.859 112 L CB 0.358 42.062 42.059 -0.592 0.000 1.223 112 L HN 0.588 nan 8.230 nan 0.000 0.446 113 D N 1.224 121.536 120.400 -0.146 0.000 2.327 113 D HA -0.071 4.572 4.640 0.006 0.000 0.205 113 D C -0.087 175.997 176.300 -0.361 0.000 0.989 113 D CA 0.580 54.441 54.000 -0.232 0.000 0.873 113 D CB 0.097 40.701 40.800 -0.327 0.000 0.955 113 D HN 0.269 nan 8.370 nan 0.000 0.515 114 Y N -1.512 118.798 120.300 0.018 0.000 2.504 114 Y HA 0.465 5.019 4.550 0.006 0.000 0.344 114 Y C -0.972 175.025 175.900 0.162 0.000 1.023 114 Y CA -1.255 56.916 58.100 0.118 0.000 1.020 114 Y CB 1.452 39.889 38.460 -0.039 0.000 1.282 114 Y HN -0.236 nan 8.280 nan 0.000 0.454 115 W N 0.496 121.854 121.300 0.097 0.000 2.820 115 W HA 0.758 5.421 4.660 0.005 0.000 0.350 115 W C 0.288 176.872 176.519 0.108 0.000 1.116 115 W CA -1.258 56.119 57.345 0.053 0.000 1.146 115 W CB 1.282 30.717 29.460 -0.042 0.000 1.433 115 W HN 0.670 nan 8.180 nan 0.000 0.561 116 G N -0.166 108.879 108.800 0.407 0.000 2.557 116 G HA2 0.311 4.275 3.960 0.006 0.000 0.302 116 G HA3 0.311 4.275 3.960 0.006 0.000 0.302 116 G C -0.061 175.107 174.900 0.446 0.000 1.311 116 G CA -0.377 44.924 45.100 0.335 0.000 1.030 116 G HN 0.533 nan 8.290 nan 0.000 0.509 117 Q N -1.209 118.800 119.800 0.349 0.000 2.339 117 Q HA 0.326 4.669 4.340 0.006 0.000 0.205 117 Q C 1.035 177.239 176.000 0.340 0.000 0.925 117 Q CA 0.722 56.739 55.803 0.356 0.000 0.898 117 Q CB 0.420 29.284 28.738 0.210 0.000 1.013 117 Q HN 1.031 nan 8.270 nan 0.000 0.504 118 G N 0.229 109.167 108.800 0.230 0.000 2.650 118 G HA2 -0.156 3.808 3.960 0.006 0.000 0.686 118 G HA3 -0.156 3.808 3.960 0.006 0.000 0.686 118 G C -0.796 174.135 174.900 0.052 0.000 1.205 118 G CA -0.359 44.749 45.100 0.014 0.000 0.781 118 G HN 0.020 nan 8.290 nan 0.000 0.648 119 T N 0.234 114.836 114.554 0.079 0.000 2.912 119 T HA 0.697 5.051 4.350 0.006 0.000 0.288 119 T C 0.082 174.791 174.700 0.015 0.000 1.030 119 T CA -0.376 61.753 62.100 0.048 0.000 1.020 119 T CB 1.383 70.284 68.868 0.056 0.000 1.056 119 T HN 0.944 nan 8.240 nan 0.000 0.480 120 M N 4.094 123.686 119.600 -0.012 0.000 2.238 120 M HA 0.614 5.098 4.480 0.006 0.000 0.350 120 M C -1.429 174.833 176.300 -0.063 0.000 1.138 120 M CA -0.407 54.888 55.300 -0.010 0.000 1.040 120 M CB 1.078 33.673 32.600 -0.009 0.000 1.639 120 M HN 0.336 nan 8.290 nan 0.000 0.451 121 V N 4.276 124.155 119.914 -0.059 0.000 2.495 121 V HA 0.631 4.755 4.120 0.006 0.000 0.298 121 V C -0.507 175.591 176.094 0.008 0.000 1.031 121 V CA -0.551 61.674 62.300 -0.125 0.000 0.871 121 V CB 2.013 33.602 31.823 -0.390 0.000 0.988 121 V HN 0.892 nan 8.190 nan 0.000 0.432 122 T N 4.244 118.812 114.554 0.023 0.000 2.812 122 T HA 0.569 4.922 4.350 0.006 0.000 0.282 122 T C -0.564 174.215 174.700 0.133 0.000 0.990 122 T CA -0.444 61.719 62.100 0.105 0.000 0.960 122 T CB 1.579 70.507 68.868 0.101 0.000 0.948 122 T HN 0.350 nan 8.240 nan 0.000 0.438 123 V N 2.546 122.549 119.914 0.147 0.000 2.326 123 V HA 0.792 4.916 4.120 0.006 0.000 0.281 123 V C -0.016 176.158 176.094 0.133 0.000 1.015 123 V CA -0.570 61.803 62.300 0.122 0.000 0.823 123 V CB 1.056 32.932 31.823 0.087 0.000 1.009 123 V HN 0.900 nan 8.190 nan 0.000 0.436 124 S N 2.445 118.230 115.700 0.143 0.000 2.550 124 S HA 0.475 4.949 4.470 0.006 0.000 0.270 124 S C 0.619 175.209 174.600 -0.016 0.000 1.145 124 S CA 0.140 58.365 58.200 0.041 0.000 0.852 124 S CB 2.276 65.491 63.200 0.025 0.000 1.119 124 S HN 0.911 nan 8.310 nan 0.000 0.465 125 S N 1.713 117.357 115.700 -0.093 0.000 2.577 125 S HA 0.469 4.942 4.470 0.006 0.000 0.219 125 S C 0.693 175.203 174.600 -0.150 0.000 0.962 125 S CA 0.062 58.217 58.200 -0.075 0.000 0.921 125 S CB -0.027 63.139 63.200 -0.057 0.000 0.789 125 S HN 0.998 nan 8.310 nan 0.000 0.497 126 A N 1.774 124.376 122.820 -0.363 0.000 2.425 126 A HA 0.622 4.945 4.320 0.006 0.000 0.249 126 A C 0.421 177.807 177.584 -0.331 0.000 1.084 126 A CA -0.416 51.301 52.037 -0.533 0.000 0.781 126 A CB 0.253 18.603 19.000 -1.083 0.000 1.019 126 A HN 0.371 nan 8.150 nan 0.000 0.490 127 S N 0.932 116.593 115.700 -0.065 0.000 2.585 127 S HA 0.499 4.973 4.470 0.006 0.000 0.277 127 S C -0.135 174.746 174.600 0.469 0.000 1.241 127 S CA -0.333 58.004 58.200 0.228 0.000 1.041 127 S CB 0.423 63.715 63.200 0.153 0.000 0.987 127 S HN 0.474 nan 8.310 nan 0.000 0.512 128 F N 2.084 122.244 119.950 0.350 0.000 2.629 128 F HA 0.117 4.648 4.527 0.007 0.000 0.369 128 F C 0.968 176.940 175.800 0.287 0.000 1.125 128 F CA 0.675 58.901 58.000 0.377 0.000 1.330 128 F CB 0.452 39.577 39.000 0.208 0.000 1.071 128 F HN 0.352 nan 8.300 nan 0.000 0.595 129 K N 1.634 122.288 120.400 0.424 0.000 2.569 129 K HA 0.391 4.714 4.320 0.006 0.000 0.259 129 K C -0.690 176.100 176.600 0.317 0.000 0.932 129 K CA -0.678 55.798 56.287 0.314 0.000 0.833 129 K CB 1.683 34.324 32.500 0.235 0.000 1.340 129 K HN 0.725 nan 8.250 nan 0.000 0.429 130 G N 3.263 112.215 108.800 0.254 0.000 2.476 130 G HA2 0.384 4.348 3.960 0.006 0.000 0.269 130 G HA3 0.384 4.348 3.960 0.006 0.000 0.269 130 G C -2.393 172.563 174.900 0.093 0.000 1.195 130 G CA -0.990 44.242 45.100 0.220 0.000 0.843 130 G HN 0.382 nan 8.290 nan 0.000 0.545 131 P HA 0.151 nan 4.420 nan 0.000 0.271 131 P C -0.314 176.939 177.300 -0.079 0.000 1.218 131 P CA -0.175 62.913 63.100 -0.019 0.000 0.780 131 P CB 1.309 32.926 31.700 -0.138 0.000 0.901 132 S N 1.053 116.680 115.700 -0.122 0.000 2.457 132 S HA 0.333 4.807 4.470 0.006 0.000 0.289 132 S C -0.105 174.150 174.600 -0.575 0.000 1.163 132 S CA -0.573 57.420 58.200 -0.345 0.000 1.078 132 S CB 0.475 63.499 63.200 -0.293 0.000 0.987 132 S HN 0.193 nan 8.310 nan 0.000 0.482 133 V N 5.572 125.120 119.914 -0.610 0.000 2.347 133 V HA 0.502 4.625 4.120 0.006 0.000 0.280 133 V C -0.846 174.911 176.094 -0.563 0.000 1.021 133 V CA -0.555 61.462 62.300 -0.472 0.000 0.847 133 V CB 0.285 31.958 31.823 -0.250 0.000 0.990 133 V HN 0.682 nan 8.190 nan 0.000 0.444 134 F N 6.286 126.258 119.950 0.037 0.000 2.483 134 F HA 0.702 5.232 4.527 0.005 0.000 0.329 134 F C -2.091 173.746 175.800 0.061 0.000 1.064 134 F CA -2.769 55.258 58.000 0.044 0.000 0.986 134 F CB 1.773 40.799 39.000 0.044 0.000 1.218 134 F HN 0.270 nan 8.300 nan 0.000 0.484 135 P HA 0.376 nan 4.420 nan 0.000 0.292 135 P C -1.206 176.201 177.300 0.179 0.000 1.283 135 P CA -0.350 62.871 63.100 0.202 0.000 0.835 135 P CB 1.800 33.601 31.700 0.169 0.000 1.017 136 L N 2.262 123.588 121.223 0.172 0.000 2.313 136 L HA 0.499 4.843 4.340 0.006 0.000 0.273 136 L C 0.659 177.591 176.870 0.103 0.000 1.028 136 L CA -0.758 54.158 54.840 0.126 0.000 0.871 136 L CB 0.966 43.103 42.059 0.131 0.000 1.242 136 L HN 0.372 nan 8.230 nan 0.000 0.434 137 A N 5.591 128.461 122.820 0.083 0.000 2.363 137 A HA 0.694 5.018 4.320 0.006 0.000 0.270 137 A C -2.045 175.562 177.584 0.039 0.000 1.121 137 A CA -1.025 51.053 52.037 0.068 0.000 0.800 137 A CB -0.025 19.016 19.000 0.068 0.000 1.052 137 A HN 0.438 nan 8.150 nan 0.000 0.493 138 P HA 0.412 nan 4.420 nan 0.000 0.276 138 P C -0.222 177.087 177.300 0.014 0.000 1.252 138 P CA -0.144 62.959 63.100 0.004 0.000 0.802 138 P CB 1.534 33.224 31.700 -0.017 0.000 1.035 148 A N 1.490 124.281 122.820 -0.049 0.000 2.346 148 A HA 1.074 5.397 4.320 0.006 0.000 0.313 148 A C 0.008 177.535 177.584 -0.096 0.000 1.140 148 A CA -0.634 51.368 52.037 -0.059 0.000 0.826 148 A CB 1.334 20.301 19.000 -0.055 0.000 1.332 148 A HN 2.051 nan 8.150 nan 0.000 0.457 149 A N 0.098 122.867 122.820 -0.085 0.000 2.386 149 A HA 0.805 5.128 4.320 0.006 0.000 0.311 149 A C -0.923 176.596 177.584 -0.107 0.000 1.068 149 A CA -0.416 51.560 52.037 -0.101 0.000 0.743 149 A CB 0.813 19.787 19.000 -0.043 0.000 1.258 149 A HN 2.051 nan 8.150 nan 0.000 0.429 150 L N -0.857 120.268 121.223 -0.163 0.000 2.568 150 L HA 1.071 5.415 4.340 0.006 0.000 0.257 150 L C -0.073 176.738 176.870 -0.099 0.000 1.024 150 L CA 0.066 54.838 54.840 -0.112 0.000 0.854 150 L CB 1.284 43.248 42.059 -0.159 0.000 1.460 150 L HN 1.487 nan 8.230 nan 0.000 0.409 151 G N -1.282 107.588 108.800 0.116 0.000 2.490 151 G HA2 0.581 4.544 3.960 0.006 0.000 0.308 151 G HA3 0.581 4.544 3.960 0.006 0.000 0.308 151 G C -1.984 173.192 174.900 0.460 0.000 1.286 151 G CA -0.320 44.994 45.100 0.356 0.000 0.825 151 G HN 0.822 nan 8.290 nan 0.000 0.479 152 c N -0.025 118.837 118.600 0.438 0.000 2.498 152 c HA 0.725 5.298 4.570 0.006 0.000 0.316 152 c C -0.064 174.146 174.090 0.200 0.000 1.209 152 c CA -0.508 55.964 56.329 0.238 0.000 1.518 152 c CB 0.903 43.450 42.510 0.061 0.000 2.147 152 c HN 0.664 nan 8.230 nan 0.000 0.483 153 L N 4.052 125.384 121.223 0.183 0.000 2.264 153 L HA 0.464 4.807 4.340 0.006 0.000 0.287 153 L C -0.699 176.257 176.870 0.143 0.000 1.039 153 L CA -0.128 54.831 54.840 0.197 0.000 0.829 153 L CB 0.824 43.044 42.059 0.269 0.000 1.211 153 L HN 0.534 nan 8.230 nan 0.000 0.427 154 V N 5.580 125.569 119.914 0.126 0.000 2.339 154 V HA 0.246 4.370 4.120 0.006 0.000 0.261 154 V C 0.254 176.478 176.094 0.216 0.000 1.058 154 V CA -0.327 62.022 62.300 0.081 0.000 0.897 154 V CB 0.794 32.623 31.823 0.009 0.000 1.052 154 V HN 0.614 nan 8.190 nan 0.000 0.480 155 K N 3.147 123.647 120.400 0.166 0.000 2.259 155 K HA 0.420 4.744 4.320 0.006 0.000 0.252 155 K C -0.739 175.969 176.600 0.180 0.000 0.936 155 K CA -0.594 55.820 56.287 0.212 0.000 0.810 155 K CB 1.113 33.778 32.500 0.275 0.000 1.143 155 K HN 0.610 nan 8.250 nan 0.000 0.427 156 D N 2.269 122.742 120.400 0.120 0.000 2.848 156 D HA -0.210 4.434 4.640 0.006 0.000 0.245 156 D C -1.316 175.051 176.300 0.112 0.000 1.122 156 D CA 1.200 55.240 54.000 0.066 0.000 0.769 156 D CB -1.346 39.505 40.800 0.086 0.000 1.025 156 D HN 0.504 nan 8.370 nan 0.000 0.423 157 Y N -1.304 119.014 120.300 0.031 0.000 2.562 157 Y HA 0.814 5.366 4.550 0.003 0.000 0.343 157 Y C -0.993 175.000 175.900 0.155 0.000 1.025 157 Y CA -1.731 56.336 58.100 -0.056 0.000 1.082 157 Y CB 1.708 39.915 38.460 -0.422 0.000 1.264 157 Y HN -0.021 nan 8.280 nan 0.000 0.478 158 F N 3.903 123.925 119.950 0.121 0.000 2.654 158 F HA 0.656 5.184 4.527 0.001 0.000 0.314 158 F C -3.144 172.593 175.800 -0.105 0.000 1.116 158 F CA -1.979 56.069 58.000 0.080 0.000 1.017 158 F CB 2.354 41.364 39.000 0.018 0.000 1.285 158 F HN 0.461 nan 8.300 nan 0.000 0.448 159 P HA 0.268 nan 4.420 nan 0.000 0.325 159 P C -1.012 176.140 177.300 -0.247 0.000 1.298 159 P CA -0.274 62.163 63.100 -1.105 0.000 0.771 159 P CB 1.309 32.098 31.700 -1.518 0.000 1.389 160 E N 0.330 120.301 120.200 -0.381 0.000 2.390 160 E HA 0.232 4.585 4.350 0.006 0.000 0.261 160 E C -1.764 174.753 176.600 -0.139 0.000 1.076 160 E CA -0.803 55.464 56.400 -0.223 0.000 0.905 160 E CB -0.084 29.377 29.700 -0.398 0.000 0.984 160 E HN 0.425 nan 8.360 nan 0.000 0.427 161 P HA 0.405 nan 4.420 nan 0.000 0.296 161 P C -1.122 176.176 177.300 -0.004 0.000 1.297 161 P CA -0.640 62.444 63.100 -0.028 0.000 0.947 161 P CB 1.649 33.318 31.700 -0.052 0.000 1.366 162 V N -3.579 116.255 119.914 -0.134 0.000 2.962 162 V HA 0.874 4.997 4.120 0.006 0.000 0.313 162 V C -0.341 175.671 176.094 -0.135 0.000 1.099 162 V CA -0.711 61.460 62.300 -0.214 0.000 0.971 162 V CB 1.197 32.684 31.823 -0.559 0.000 1.028 162 V HN 0.831 nan 8.190 nan 0.000 0.430 163 T N 0.071 114.558 114.554 -0.112 0.000 2.912 163 T HA 0.868 5.221 4.350 0.006 0.000 0.288 163 T C -0.735 173.906 174.700 -0.099 0.000 1.030 163 T CA -0.751 61.302 62.100 -0.078 0.000 1.020 163 T CB 1.744 70.577 68.868 -0.057 0.000 1.056 163 T HN 1.051 nan 8.240 nan 0.000 0.480 164 V N 1.660 121.528 119.914 -0.076 0.000 2.709 164 V HA 0.737 4.861 4.120 0.006 0.000 0.308 164 V C -0.162 175.876 176.094 -0.095 0.000 1.062 164 V CA -0.739 61.489 62.300 -0.120 0.000 0.901 164 V CB 2.045 33.815 31.823 -0.088 0.000 1.003 164 V HN 1.136 nan 8.190 nan 0.000 0.425 165 S N 1.786 117.377 115.700 -0.183 0.000 2.634 165 S HA 0.746 5.219 4.470 0.006 0.000 0.296 165 S C -1.783 172.662 174.600 -0.259 0.000 1.104 165 S CA -0.573 57.570 58.200 -0.094 0.000 0.920 165 S CB 1.825 64.987 63.200 -0.063 0.000 1.111 165 S HN 0.639 nan 8.310 nan 0.000 0.493 166 W N 1.602 122.910 121.300 0.014 0.000 2.600 166 W HA 0.449 5.114 4.660 0.008 0.000 0.325 166 W C -0.081 176.464 176.519 0.044 0.000 1.034 166 W CA -0.373 56.996 57.345 0.040 0.000 1.226 166 W CB 0.715 30.204 29.460 0.048 0.000 1.379 166 W HN 0.687 nan 8.180 nan 0.000 0.466 167 N N 2.056 120.895 118.700 0.232 0.000 2.714 167 N HA -0.241 4.503 4.740 0.006 0.000 0.252 167 N C 0.228 175.783 175.510 0.074 0.000 1.014 167 N CA 1.701 54.837 53.050 0.143 0.000 0.735 167 N CB -1.634 36.957 38.487 0.173 0.000 0.924 167 N HN 0.521 nan 8.380 nan 0.000 0.540 168 S N -2.995 112.723 115.700 0.031 0.000 3.521 168 S HA -0.160 4.314 4.470 0.006 0.000 0.328 168 S C 1.402 176.016 174.600 0.024 0.000 1.165 168 S CA 1.858 60.064 58.200 0.009 0.000 0.941 168 S CB -1.445 61.756 63.200 0.003 0.000 0.951 168 S HN 1.584 nan 8.310 nan 0.000 0.539 169 G N -0.541 108.288 108.800 0.049 0.000 2.259 169 G HA2 -0.069 3.895 3.960 0.006 0.000 0.217 169 G HA3 -0.069 3.895 3.960 0.006 0.000 0.217 169 G C 0.806 175.742 174.900 0.060 0.000 1.001 169 G CA 0.780 45.909 45.100 0.049 0.000 0.627 169 G HN 1.616 nan 8.290 nan 0.000 0.501 170 A N -0.672 122.188 122.820 0.067 0.000 2.119 170 A HA 0.600 4.923 4.320 0.006 0.000 0.217 170 A C 1.074 178.708 177.584 0.083 0.000 1.153 170 A CA 1.608 53.682 52.037 0.062 0.000 0.692 170 A CB 0.035 19.065 19.000 0.050 0.000 0.799 170 A HN 1.257 nan 8.150 nan 0.000 0.458 171 L N -0.955 120.348 121.223 0.133 0.000 2.294 171 L HA 0.572 4.915 4.340 0.006 0.000 0.283 171 L C 0.529 177.465 176.870 0.109 0.000 1.015 171 L CA 0.457 55.379 54.840 0.138 0.000 0.831 171 L CB 1.565 43.765 42.059 0.235 0.000 1.217 171 L HN 0.021 nan 8.230 nan 0.000 0.420 172 T N 0.918 115.496 114.554 0.040 0.000 2.969 172 T HA 0.221 4.575 4.350 0.006 0.000 0.258 172 T C 0.331 175.003 174.700 -0.046 0.000 0.962 172 T CA 0.145 62.254 62.100 0.014 0.000 0.903 172 T CB 0.303 69.181 68.868 0.016 0.000 1.177 172 T HN 0.488 nan 8.240 nan 0.000 0.511 173 S N 0.367 116.032 115.700 -0.059 0.000 2.499 173 S HA 0.503 4.976 4.470 0.006 0.000 0.279 173 S C 1.030 175.538 174.600 -0.154 0.000 1.219 173 S CA 0.375 58.519 58.200 -0.094 0.000 1.062 173 S CB 0.906 64.071 63.200 -0.058 0.000 0.978 173 S HN 0.680 nan 8.310 nan 0.000 0.489 174 G N 2.319 110.997 108.800 -0.204 0.000 2.147 174 G HA2 -0.198 3.766 3.960 0.006 0.000 0.244 174 G HA3 -0.198 3.766 3.960 0.006 0.000 0.244 174 G C -0.102 174.578 174.900 -0.367 0.000 1.005 174 G CA 0.081 45.028 45.100 -0.255 0.000 0.713 174 G HN 0.720 nan 8.290 nan 0.000 0.515 175 V N 0.464 120.139 119.914 -0.400 0.000 2.394 175 V HA 0.564 4.687 4.120 0.006 0.000 0.282 175 V C 0.080 175.888 176.094 -0.477 0.000 1.031 175 V CA -0.605 61.480 62.300 -0.359 0.000 0.881 175 V CB 1.458 33.181 31.823 -0.165 0.000 0.982 175 V HN 0.413 nan 8.190 nan 0.000 0.451 176 H N 1.789 120.776 119.070 -0.139 0.000 2.708 176 H HA 0.464 5.024 4.556 0.005 0.000 0.320 176 H C -0.317 174.838 175.328 -0.287 0.000 0.991 176 H CA -0.336 55.543 56.048 -0.282 0.000 1.243 176 H CB 1.406 30.935 29.762 -0.388 0.000 1.446 176 H HN 0.610 nan 8.280 nan 0.000 0.502 177 T N 4.765 119.240 114.554 -0.131 0.000 2.756 177 T HA 0.241 4.594 4.350 0.006 0.000 0.290 177 T C -0.188 174.428 174.700 -0.141 0.000 0.985 177 T CA -0.577 61.510 62.100 -0.023 0.000 0.955 177 T CB 0.086 68.993 68.868 0.064 0.000 0.930 177 T HN 0.220 nan 8.240 nan 0.000 0.451 178 F N 3.525 123.550 119.950 0.126 0.000 2.380 178 F HA 0.401 4.931 4.527 0.005 0.000 0.325 178 F C -1.659 174.197 175.800 0.093 0.000 1.136 178 F CA -2.313 55.746 58.000 0.099 0.000 1.171 178 F CB 0.014 39.069 39.000 0.090 0.000 1.230 178 F HN 0.336 nan 8.300 nan 0.000 0.554 179 P HA 0.192 nan 4.420 nan 0.000 0.269 179 P C -0.940 176.488 177.300 0.213 0.000 1.209 179 P CA -0.236 62.978 63.100 0.190 0.000 0.776 179 P CB 0.541 32.340 31.700 0.165 0.000 0.876 180 A N 2.495 125.430 122.820 0.192 0.000 2.313 180 A HA 0.481 4.804 4.320 0.006 0.000 0.261 180 A C -0.354 177.366 177.584 0.227 0.000 1.090 180 A CA -0.213 51.963 52.037 0.232 0.000 0.807 180 A CB 0.286 19.439 19.000 0.255 0.000 1.055 180 A HN 0.374 nan 8.150 nan 0.000 0.492 181 V N 1.074 121.115 119.914 0.211 0.000 2.680 181 V HA 0.383 4.506 4.120 0.006 0.000 0.309 181 V C -0.673 175.466 176.094 0.075 0.000 1.052 181 V CA -0.615 61.767 62.300 0.138 0.000 0.908 181 V CB 1.526 33.389 31.823 0.066 0.000 1.001 181 V HN 0.791 nan 8.190 nan 0.000 0.431 182 L N 4.804 126.004 121.223 -0.038 0.000 2.265 182 L HA 0.482 4.825 4.340 0.006 0.000 0.288 182 L C 0.223 176.962 176.870 -0.219 0.000 1.058 182 L CA 0.516 55.148 54.840 -0.347 0.000 0.809 182 L CB 0.970 42.819 42.059 -0.350 0.000 1.179 182 L HN 0.760 nan 8.230 nan 0.000 0.429 183 Q N 2.433 122.086 119.800 -0.245 0.000 2.222 183 Q HA 0.330 4.673 4.340 0.006 0.000 0.211 183 Q C 1.069 176.975 176.000 -0.157 0.000 1.013 183 Q CA -0.300 55.411 55.803 -0.153 0.000 0.993 183 Q CB 0.661 29.324 28.738 -0.124 0.000 1.151 183 Q HN 0.729 nan 8.270 nan 0.000 0.544 184 S N 0.362 115.996 115.700 -0.110 0.000 2.402 184 S HA -0.164 4.309 4.470 0.006 0.000 0.229 184 S C 1.942 176.474 174.600 -0.114 0.000 1.021 184 S CA 1.302 59.443 58.200 -0.098 0.000 0.974 184 S CB -0.289 62.870 63.200 -0.069 0.000 0.800 184 S HN 0.719 nan 8.310 nan 0.000 0.484 185 S N 1.151 116.781 115.700 -0.117 0.000 2.440 185 S HA 0.101 4.574 4.470 0.006 0.000 0.238 185 S C 1.776 176.270 174.600 -0.177 0.000 1.010 185 S CA 0.978 59.106 58.200 -0.120 0.000 0.972 185 S CB -0.810 62.331 63.200 -0.098 0.000 0.774 185 S HN 0.935 nan 8.310 nan 0.000 0.501 186 G N 0.372 109.037 108.800 -0.226 0.000 2.175 186 G HA2 -0.195 3.768 3.960 0.006 0.000 0.244 186 G HA3 -0.195 3.768 3.960 0.006 0.000 0.244 186 G C -0.100 174.571 174.900 -0.382 0.000 0.982 186 G CA 0.133 45.045 45.100 -0.313 0.000 0.641 186 G HN 0.523 nan 8.290 nan 0.000 0.527 187 L N 0.014 121.057 121.223 -0.300 0.000 2.379 187 L HA 0.664 5.007 4.340 0.006 0.000 0.269 187 L C 0.762 177.381 176.870 -0.417 0.000 1.084 187 L CA -1.339 53.357 54.840 -0.240 0.000 0.802 187 L CB 0.722 42.713 42.059 -0.113 0.000 1.175 187 L HN 0.097 nan 8.230 nan 0.000 0.448 188 Y N 0.252 120.307 120.300 -0.409 0.000 2.392 188 Y HA 0.436 4.989 4.550 0.004 0.000 0.323 188 Y C 0.529 176.123 175.900 -0.510 0.000 1.291 188 Y CA -0.066 57.688 58.100 -0.577 0.000 1.345 188 Y CB 1.728 39.565 38.460 -1.038 0.000 1.320 188 Y HN 0.443 nan 8.280 nan 0.000 0.518 189 S N 1.466 117.139 115.700 -0.046 0.000 2.566 189 S HA 0.689 5.163 4.470 0.006 0.000 0.273 189 S C -1.988 172.740 174.600 0.213 0.000 1.157 189 S CA -0.650 57.614 58.200 0.108 0.000 0.938 189 S CB 0.520 63.759 63.200 0.065 0.000 1.087 189 S HN 0.562 nan 8.310 nan 0.000 0.474 190 L N 1.679 123.077 121.223 0.291 0.000 2.403 190 L HA 0.959 5.303 4.340 0.006 0.000 0.253 190 L C -0.800 176.205 176.870 0.224 0.000 1.045 190 L CA -0.417 54.579 54.840 0.260 0.000 0.845 190 L CB 1.391 43.631 42.059 0.301 0.000 1.447 190 L HN 0.458 nan 8.230 nan 0.000 0.411 191 S N 0.130 115.985 115.700 0.259 0.000 2.526 191 S HA 0.825 5.299 4.470 0.006 0.000 0.293 191 S C -1.164 173.696 174.600 0.433 0.000 1.092 191 S CA -0.422 57.953 58.200 0.293 0.000 0.980 191 S CB 1.357 64.670 63.200 0.188 0.000 1.048 191 S HN 0.893 nan 8.310 nan 0.000 0.483 192 S N 2.459 118.397 115.700 0.397 0.000 2.733 192 S HA 0.693 5.167 4.470 0.006 0.000 0.294 192 S C -0.782 174.105 174.600 0.479 0.000 1.149 192 S CA -0.558 57.909 58.200 0.445 0.000 1.034 192 S CB 0.460 63.919 63.200 0.432 0.000 1.015 192 S HN 0.741 nan 8.310 nan 0.000 0.486 193 V N 2.420 122.530 119.914 0.327 0.000 3.046 193 V HA 1.021 5.144 4.120 0.006 0.000 0.316 193 V C -0.535 175.443 176.094 -0.194 0.000 1.104 193 V CA -0.749 61.615 62.300 0.107 0.000 1.006 193 V CB 1.592 33.528 31.823 0.189 0.000 1.058 193 V HN 0.740 nan 8.190 nan 0.000 0.440 194 V N 1.453 121.121 119.914 -0.410 0.000 2.932 194 V HA 0.774 4.897 4.120 0.006 0.000 0.307 194 V C -0.299 175.565 176.094 -0.383 0.000 1.147 194 V CA 0.428 62.413 62.300 -0.524 0.000 0.951 194 V CB 2.593 33.825 31.823 -0.984 0.000 1.031 194 V HN 1.385 nan 8.190 nan 0.000 0.426 195 T N 4.278 118.670 114.554 -0.269 0.000 2.829 195 T HA 0.828 5.181 4.350 0.006 0.000 0.282 195 T C -0.273 174.299 174.700 -0.214 0.000 0.990 195 T CA -0.234 61.750 62.100 -0.194 0.000 1.028 195 T CB 1.352 70.164 68.868 -0.094 0.000 0.951 195 T HN 1.547 nan 8.240 nan 0.000 0.460 196 V N -0.987 118.806 119.914 -0.203 0.000 3.165 196 V HA 0.822 4.945 4.120 0.006 0.000 0.309 196 V C -3.304 172.747 176.094 -0.073 0.000 1.267 196 V CA -3.291 58.917 62.300 -0.153 0.000 1.067 196 V CB 1.433 33.100 31.823 -0.260 0.000 1.082 196 V HN 0.574 nan 8.190 nan 0.000 0.451 197 P HA 0.354 nan 4.420 nan 0.000 0.276 197 P C 0.515 177.827 177.300 0.019 0.000 1.230 197 P CA 0.020 63.124 63.100 0.007 0.000 0.776 197 P CB 1.162 32.878 31.700 0.026 0.000 0.888 198 S N 0.521 116.227 115.700 0.010 0.000 2.507 198 S HA -0.119 4.355 4.470 0.006 0.000 0.235 198 S C 1.596 176.215 174.600 0.032 0.000 0.988 198 S CA 1.119 59.329 58.200 0.017 0.000 0.944 198 S CB -0.749 62.455 63.200 0.007 0.000 0.762 198 S HN 0.576 nan 8.310 nan 0.000 0.526 199 S N 2.097 117.817 115.700 0.033 0.000 2.470 199 S HA -0.023 4.451 4.470 0.006 0.000 0.225 199 S C 1.838 176.465 174.600 0.045 0.000 1.006 199 S CA 0.623 58.842 58.200 0.033 0.000 0.934 199 S CB -0.532 62.683 63.200 0.024 0.000 0.778 199 S HN 0.620 nan 8.310 nan 0.000 0.517 200 S N 1.848 117.590 115.700 0.070 0.000 2.496 200 S HA 0.236 4.709 4.470 0.006 0.000 0.224 200 S C 1.711 176.390 174.600 0.132 0.000 0.996 200 S CA -0.020 58.238 58.200 0.096 0.000 0.927 200 S CB -0.794 62.500 63.200 0.156 0.000 0.774 200 S HN 0.447 nan 8.310 nan 0.000 0.524 201 L N 1.348 122.653 121.223 0.137 0.000 1.997 201 L HA -0.101 4.242 4.340 0.006 0.000 0.216 201 L C 2.689 179.624 176.870 0.109 0.000 1.074 201 L CA 1.646 56.580 54.840 0.155 0.000 0.763 201 L CB -1.069 41.049 42.059 0.097 0.000 0.890 201 L HN 0.583 nan 8.230 nan 0.000 0.434 202 G N -2.545 106.294 108.800 0.064 0.000 2.985 202 G HA2 0.024 3.987 3.960 0.006 0.000 0.209 202 G HA3 0.024 3.987 3.960 0.006 0.000 0.209 202 G C 1.225 176.138 174.900 0.021 0.000 1.165 202 G CA 0.556 45.681 45.100 0.042 0.000 0.776 202 G HN 0.280 nan 8.290 nan 0.000 0.541 203 T N -0.643 113.919 114.554 0.014 0.000 3.114 203 T HA 0.122 4.475 4.350 0.006 0.000 0.240 203 T C 0.867 175.530 174.700 -0.062 0.000 0.983 203 T CA 0.068 62.159 62.100 -0.014 0.000 1.151 203 T CB 0.176 69.041 68.868 -0.005 0.000 0.974 203 T HN 0.262 nan 8.240 nan 0.000 0.442 204 Q N 2.139 121.873 119.800 -0.109 0.000 2.261 204 Q HA 0.368 4.711 4.340 0.006 0.000 0.252 204 Q C -0.790 174.931 176.000 -0.464 0.000 0.915 204 Q CA 0.189 55.817 55.803 -0.292 0.000 0.915 204 Q CB 0.914 29.420 28.738 -0.388 0.000 1.204 204 Q HN 0.079 nan 8.270 nan 0.000 0.421 205 T N 4.322 118.633 114.554 -0.406 0.000 2.889 205 T HA 0.390 4.744 4.350 0.006 0.000 0.291 205 T C -1.226 173.206 174.700 -0.447 0.000 0.995 205 T CA 0.081 62.010 62.100 -0.285 0.000 1.092 205 T CB 0.182 68.984 68.868 -0.111 0.000 0.954 205 T HN 0.403 nan 8.240 nan 0.000 0.506 206 Y N 2.451 122.832 120.300 0.135 0.000 2.326 206 Y HA 0.576 5.130 4.550 0.005 0.000 0.329 206 Y C -0.039 176.037 175.900 0.294 0.000 0.973 206 Y CA -1.013 57.236 58.100 0.249 0.000 1.162 206 Y CB 1.004 39.607 38.460 0.238 0.000 1.147 206 Y HN 0.438 nan 8.280 nan 0.000 0.456 207 I N 3.894 124.702 120.570 0.397 0.000 2.499 207 I HA 0.386 4.560 4.170 0.006 0.000 0.288 207 I C -0.652 175.340 176.117 -0.208 0.000 1.048 207 I CA -0.930 60.434 61.300 0.107 0.000 1.062 207 I CB 1.437 39.456 38.000 0.032 0.000 1.238 207 I HN 0.687 nan 8.210 nan 0.000 0.426 208 c N 3.099 121.313 118.600 -0.644 0.000 2.330 208 c HA 0.586 5.160 4.570 0.006 0.000 0.344 208 c C -0.194 173.563 174.090 -0.555 0.000 1.273 208 c CA -0.806 54.825 56.329 -1.163 0.000 1.879 208 c CB -0.422 41.117 42.510 -1.618 0.000 2.376 208 c HN 0.797 nan 8.230 nan 0.000 0.534 209 N N 2.062 120.488 118.700 -0.456 0.000 2.444 209 N HA 0.555 5.298 4.740 0.006 0.000 0.262 209 N C -0.988 174.379 175.510 -0.238 0.000 0.974 209 N CA -0.481 52.414 53.050 -0.260 0.000 0.933 209 N CB 1.692 40.075 38.487 -0.172 0.000 1.137 209 N HN 0.640 nan 8.380 nan 0.000 0.498 210 V N 2.168 121.962 119.914 -0.200 0.000 2.398 210 V HA 0.346 4.470 4.120 0.006 0.000 0.286 210 V C -0.202 175.815 176.094 -0.128 0.000 1.026 210 V CA -0.812 61.381 62.300 -0.177 0.000 0.868 210 V CB 1.274 32.982 31.823 -0.192 0.000 0.982 210 V HN 0.747 nan 8.190 nan 0.000 0.443 211 N N 2.296 120.927 118.700 -0.114 0.000 2.442 211 N HA 0.339 5.083 4.740 0.006 0.000 0.274 211 N C -0.915 174.566 175.510 -0.048 0.000 1.002 211 N CA -0.538 52.468 53.050 -0.074 0.000 0.910 211 N CB 0.774 39.219 38.487 -0.069 0.000 1.244 211 N HN 0.906 nan 8.380 nan 0.000 0.492 212 H N 4.375 123.353 119.070 -0.154 0.000 2.632 212 H HA 0.191 4.749 4.556 0.003 0.000 0.258 212 H C 0.347 175.619 175.328 -0.093 0.000 1.278 212 H CA -0.430 55.516 56.048 -0.170 0.000 1.352 212 H CB 0.698 30.343 29.762 -0.195 0.000 1.418 212 H HN 0.603 nan 8.280 nan 0.000 0.513 213 K N 2.461 122.740 120.400 -0.201 0.000 2.103 213 K HA -0.087 4.237 4.320 0.006 0.000 0.207 213 K C -1.003 175.449 176.600 -0.246 0.000 1.048 213 K CA 1.037 57.213 56.287 -0.184 0.000 0.930 213 K CB -0.668 31.764 32.500 -0.114 0.000 0.716 213 K HN 0.471 nan 8.250 nan 0.000 0.444 214 P HA -0.163 nan 4.420 nan 0.000 0.218 214 P C 1.152 178.409 177.300 -0.071 0.000 1.146 214 P CA 1.519 64.466 63.100 -0.255 0.000 0.813 214 P CB 0.078 31.496 31.700 -0.470 0.000 0.778 215 S N -3.094 112.434 115.700 -0.288 0.000 2.559 215 S HA 0.107 4.580 4.470 0.006 0.000 0.226 215 S C 0.666 175.278 174.600 0.020 0.000 1.000 215 S CA -0.352 57.870 58.200 0.035 0.000 0.948 215 S CB -1.059 62.243 63.200 0.170 0.000 0.870 215 S HN 0.122 nan 8.310 nan 0.000 0.497 216 N N 0.738 119.411 118.700 -0.044 0.000 2.756 216 N HA -0.127 4.616 4.740 0.006 0.000 0.248 216 N C -1.347 174.161 175.510 -0.003 0.000 1.062 216 N CA 0.911 53.946 53.050 -0.024 0.000 0.696 216 N CB -1.131 37.352 38.487 -0.007 0.000 0.946 216 N HN 0.502 nan 8.380 nan 0.000 0.548 217 T N 1.332 115.887 114.554 0.001 0.000 2.848 217 T HA 0.435 4.789 4.350 0.006 0.000 0.285 217 T C -0.383 174.319 174.700 0.003 0.000 0.995 217 T CA -0.442 61.673 62.100 0.026 0.000 0.970 217 T CB 2.239 71.158 68.868 0.086 0.000 0.976 217 T HN 0.115 nan 8.240 nan 0.000 0.441 218 K N 2.049 122.439 120.400 -0.016 0.000 2.397 218 K HA 0.771 5.094 4.320 0.006 0.000 0.253 218 K C -1.401 175.168 176.600 -0.051 0.000 0.932 218 K CA -0.734 55.529 56.287 -0.040 0.000 0.795 218 K CB 2.107 34.583 32.500 -0.040 0.000 1.159 218 K HN 0.320 nan 8.250 nan 0.000 0.424 219 V N 2.281 122.149 119.914 -0.077 0.000 2.760 219 V HA 0.349 4.473 4.120 0.006 0.000 0.309 219 V C -1.196 174.830 176.094 -0.113 0.000 1.077 219 V CA -1.010 61.236 62.300 -0.091 0.000 0.910 219 V CB 2.221 33.977 31.823 -0.111 0.000 1.008 219 V HN 0.735 nan 8.190 nan 0.000 0.424 220 D N 2.937 123.277 120.400 -0.101 0.000 2.391 220 D HA 0.542 5.185 4.640 0.006 0.000 0.245 220 D C -0.671 175.566 176.300 -0.104 0.000 1.069 220 D CA -0.561 53.371 54.000 -0.114 0.000 0.831 220 D CB 2.657 43.408 40.800 -0.081 0.000 1.204 220 D HN 0.438 nan 8.370 nan 0.000 0.503 221 K N 1.636 121.956 120.400 -0.133 0.000 2.376 221 K HA 0.247 4.571 4.320 0.006 0.000 0.257 221 K C -0.703 175.874 176.600 -0.039 0.000 0.939 221 K CA -0.713 55.524 56.287 -0.084 0.000 0.809 221 K CB 1.352 33.795 32.500 -0.095 0.000 1.121 221 K HN 0.016 nan 8.250 nan 0.000 0.425 222 K N 3.654 124.065 120.400 0.019 0.000 2.234 222 K HA 0.331 4.654 4.320 0.006 0.000 0.282 222 K C -1.095 175.581 176.600 0.126 0.000 1.039 222 K CA -0.581 55.752 56.287 0.077 0.000 0.928 222 K CB 1.060 33.596 32.500 0.061 0.000 1.039 222 K HN 0.460 nan 8.250 nan 0.000 0.470 223 V N 5.425 125.466 119.914 0.212 0.000 2.378 223 V HA 0.267 4.390 4.120 0.006 0.000 0.288 223 V C -0.097 176.129 176.094 0.220 0.000 1.016 223 V CA -0.704 61.732 62.300 0.227 0.000 0.840 223 V CB 1.288 33.302 31.823 0.319 0.000 0.994 223 V HN 0.848 nan 8.190 nan 0.000 0.431 224 E N 5.193 125.487 120.200 0.157 0.000 2.393 224 E HA 0.720 5.074 4.350 0.006 0.000 0.265 224 E C -2.832 173.832 176.600 0.107 0.000 0.941 224 E CA -2.189 54.295 56.400 0.141 0.000 0.801 224 E CB 1.369 31.135 29.700 0.108 0.000 1.313 224 E HN 0.335 nan 8.360 nan 0.000 0.435 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.139 63.100 0.066 0.000 0.800 225 P CB 0.000 31.736 31.700 0.060 0.000 0.726