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 3bp4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.787 174.900 -0.188 0.000 0.946 1 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 2 S N 0.341 115.888 115.700 -0.254 0.000 2.617 2 S HA 0.734 5.199 4.470 -0.008 0.000 0.269 2 S C -0.638 173.671 174.600 -0.486 0.000 1.292 2 S CA -0.318 57.757 58.200 -0.208 0.000 1.010 2 S CB 0.662 63.798 63.200 -0.106 0.000 0.944 2 S HN 0.542 nan 8.310 nan 0.000 0.536 3 H N -0.208 118.874 119.070 0.021 0.000 3.008 3 H HA 0.585 5.136 4.556 -0.008 0.000 0.354 3 H C -0.794 174.568 175.328 0.057 0.000 1.252 3 H CA -0.627 55.441 56.048 0.034 0.000 1.117 3 H CB 1.879 31.653 29.762 0.021 0.000 1.857 3 H HN 0.715 nan 8.280 nan 0.000 0.547 4 S N 0.887 116.714 115.700 0.212 0.000 2.564 4 S HA 0.655 5.120 4.470 -0.008 0.000 0.274 4 S C -0.847 173.861 174.600 0.181 0.000 1.124 4 S CA -0.916 57.387 58.200 0.172 0.000 0.869 4 S CB 2.800 66.077 63.200 0.128 0.000 1.105 4 S HN 0.586 nan 8.310 nan 0.000 0.472 5 M N 2.252 121.958 119.600 0.175 0.000 2.326 5 M HA 0.649 5.124 4.480 -0.008 0.000 0.306 5 M C -1.559 174.791 176.300 0.082 0.000 1.054 5 M CA -0.363 55.038 55.300 0.168 0.000 0.922 5 M CB 1.589 34.330 32.600 0.235 0.000 1.632 5 M HN 0.768 nan 8.290 nan 0.000 0.436 6 R N 3.460 123.922 120.500 -0.063 0.000 2.621 6 R HA 0.460 4.795 4.340 -0.008 0.000 0.284 6 R C -2.122 173.790 176.300 -0.646 0.000 0.998 6 R CA -0.561 55.335 56.100 -0.339 0.000 0.895 6 R CB 1.877 31.905 30.300 -0.454 0.000 1.195 6 R HN 0.706 nan 8.270 nan 0.000 0.450 7 Y N 1.808 121.743 120.300 -0.609 0.000 2.364 7 Y HA 0.504 5.049 4.550 -0.009 0.000 0.340 7 Y C -0.213 175.173 175.900 -0.856 0.000 0.975 7 Y CA -0.616 57.074 58.100 -0.683 0.000 1.089 7 Y CB 1.481 39.451 38.460 -0.817 0.000 1.192 7 Y HN 0.351 nan 8.280 nan 0.000 0.454 8 F N 2.184 121.991 119.950 -0.239 0.000 2.495 8 F HA 0.563 5.086 4.527 -0.006 0.000 0.327 8 F C -0.534 175.066 175.800 -0.334 0.000 1.103 8 F CA -0.940 56.982 58.000 -0.131 0.000 0.949 8 F CB 1.357 40.340 39.000 -0.029 0.000 1.142 8 F HN 0.478 nan 8.300 nan 0.000 0.457 9 H N -0.456 118.721 119.070 0.180 0.000 2.771 9 H HA 0.680 5.230 4.556 -0.009 0.000 0.361 9 H C -1.051 174.322 175.328 0.075 0.000 1.108 9 H CA -1.170 54.906 56.048 0.048 0.000 1.201 9 H CB 1.926 31.785 29.762 0.162 0.000 1.681 9 H HN 0.449 nan 8.280 nan 0.000 0.534 10 T N 1.844 116.454 114.554 0.092 0.000 2.928 10 T HA 0.509 4.854 4.350 -0.008 0.000 0.296 10 T C -0.511 174.275 174.700 0.144 0.000 1.000 10 T CA -0.822 61.349 62.100 0.119 0.000 0.989 10 T CB 1.286 70.191 68.868 0.062 0.000 1.005 10 T HN 0.521 nan 8.240 nan 0.000 0.442 11 S N 1.983 117.825 115.700 0.237 0.000 2.473 11 S HA 0.709 5.174 4.470 -0.008 0.000 0.307 11 S C -0.485 174.217 174.600 0.170 0.000 1.094 11 S CA -0.697 57.660 58.200 0.260 0.000 1.070 11 S CB 1.289 64.670 63.200 0.302 0.000 1.019 11 S HN 0.538 nan 8.310 nan 0.000 0.480 12 V N 3.352 123.348 119.914 0.138 0.000 2.443 12 V HA 0.436 4.552 4.120 -0.008 0.000 0.293 12 V C 0.266 176.415 176.094 0.091 0.000 1.021 12 V CA -0.909 61.448 62.300 0.095 0.000 0.848 12 V CB 1.553 33.411 31.823 0.058 0.000 0.998 12 V HN 0.974 nan 8.190 nan 0.000 0.424 13 S N 4.733 120.492 115.700 0.097 0.000 2.593 13 S HA 0.623 5.088 4.470 -0.008 0.000 0.269 13 S C 0.156 174.787 174.600 0.051 0.000 1.334 13 S CA -0.696 57.556 58.200 0.086 0.000 1.015 13 S CB 0.691 63.962 63.200 0.119 0.000 0.912 13 S HN 0.942 nan 8.310 nan 0.000 0.541 14 R N -0.953 119.573 120.500 0.044 0.000 2.837 14 R HA 0.351 4.686 4.340 -0.008 0.000 0.245 14 R C -3.462 172.853 176.300 0.025 0.000 1.712 14 R CA -1.498 54.617 56.100 0.025 0.000 1.539 14 R CB -0.182 30.131 30.300 0.022 0.000 1.490 14 R HN 0.337 nan 8.270 nan 0.000 0.667 15 P HA 0.065 nan 4.420 nan 0.000 0.263 15 P C 0.904 178.215 177.300 0.019 0.000 1.195 15 P CA 1.548 64.666 63.100 0.029 0.000 0.762 15 P CB 1.015 32.737 31.700 0.037 0.000 0.799 16 G N 3.312 112.123 108.800 0.018 0.000 2.194 16 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.236 16 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.236 16 G C 0.542 175.449 174.900 0.011 0.000 0.987 16 G CA -0.374 44.733 45.100 0.013 0.000 0.635 16 G HN 0.563 nan 8.290 nan 0.000 0.520 17 R N 0.170 120.678 120.500 0.014 0.000 2.727 17 R HA 0.504 4.839 4.340 -0.008 0.000 0.410 17 R C 1.051 177.361 176.300 0.017 0.000 1.101 17 R CA 0.318 56.426 56.100 0.013 0.000 1.045 17 R CB 0.667 30.973 30.300 0.010 0.000 1.380 17 R HN 1.479 nan 8.270 nan 0.000 0.587 18 G N 1.111 109.923 108.800 0.018 0.000 2.681 18 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.220 18 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.220 18 G C -0.629 174.289 174.900 0.029 0.000 1.353 18 G CA -0.805 44.308 45.100 0.022 0.000 0.872 18 G HN 0.170 nan 8.290 nan 0.000 0.557 19 E N 0.910 121.130 120.200 0.034 0.000 2.345 19 E HA 0.444 4.789 4.350 -0.008 0.000 0.259 19 E C -2.017 174.619 176.600 0.059 0.000 1.117 19 E CA -1.443 54.982 56.400 0.041 0.000 0.913 19 E CB 0.167 29.889 29.700 0.037 0.000 1.057 19 E HN 0.261 nan 8.360 nan 0.000 0.432 20 P HA 0.003 nan 4.420 nan 0.000 0.265 20 P C -0.224 177.155 177.300 0.132 0.000 1.193 20 P CA 0.338 63.497 63.100 0.098 0.000 0.765 20 P CB 0.382 32.146 31.700 0.108 0.000 0.823 21 R N 3.491 124.070 120.500 0.130 0.000 2.347 21 R HA 0.309 4.644 4.340 -0.008 0.000 0.304 21 R C -1.030 175.416 176.300 0.243 0.000 1.072 21 R CA -0.266 55.926 56.100 0.154 0.000 0.980 21 R CB -0.120 30.236 30.300 0.093 0.000 0.986 21 R HN 0.336 nan 8.270 nan 0.000 0.448 22 F N 6.507 126.528 119.950 0.117 0.000 2.444 22 F HA 0.508 5.030 4.527 -0.008 0.000 0.342 22 F C -1.094 174.824 175.800 0.198 0.000 1.121 22 F CA -0.870 57.230 58.000 0.166 0.000 0.997 22 F CB 0.876 39.997 39.000 0.202 0.000 1.130 22 F HN 0.366 nan 8.300 nan 0.000 0.454 23 I N 5.247 125.591 120.570 -0.377 0.000 2.466 23 I HA 0.348 4.513 4.170 -0.008 0.000 0.289 23 I C -0.573 175.239 176.117 -0.508 0.000 1.026 23 I CA -0.555 60.556 61.300 -0.314 0.000 1.078 23 I CB 2.338 40.266 38.000 -0.119 0.000 1.249 23 I HN 0.573 nan 8.210 nan 0.000 0.429 24 T N 6.193 120.521 114.554 -0.376 0.000 2.893 24 T HA 0.781 5.126 4.350 -0.008 0.000 0.293 24 T C -1.079 173.560 174.700 -0.102 0.000 1.027 24 T CA -0.494 61.434 62.100 -0.286 0.000 0.988 24 T CB 1.381 70.041 68.868 -0.347 0.000 1.043 24 T HN 0.424 nan 8.240 nan 0.000 0.461 25 V N 1.414 121.295 119.914 -0.055 0.000 2.876 25 V HA 1.041 5.156 4.120 -0.008 0.000 0.312 25 V C 0.098 176.194 176.094 0.002 0.000 1.085 25 V CA -0.791 61.489 62.300 -0.035 0.000 0.945 25 V CB 1.655 33.486 31.823 0.014 0.000 1.017 25 V HN 1.120 nan 8.190 nan 0.000 0.428 26 G N 1.373 110.031 108.800 -0.236 0.000 2.452 26 G HA2 0.721 4.676 3.960 -0.008 0.000 0.324 26 G HA3 0.721 4.676 3.960 -0.008 0.000 0.324 26 G C -1.982 172.760 174.900 -0.264 0.000 1.214 26 G CA -0.702 44.160 45.100 -0.396 0.000 0.947 26 G HN 0.697 nan 8.290 nan 0.000 0.478 27 Y N 0.214 120.641 120.300 0.211 0.000 2.462 27 Y HA 0.508 5.053 4.550 -0.008 0.000 0.346 27 Y C -0.059 176.102 175.900 0.435 0.000 0.976 27 Y CA -0.829 57.539 58.100 0.447 0.000 1.044 27 Y CB 2.915 41.582 38.460 0.346 0.000 1.230 27 Y HN 0.364 nan 8.280 nan 0.000 0.455 28 V N 4.177 124.414 119.914 0.539 0.000 2.398 28 V HA 0.254 4.369 4.120 -0.008 0.000 0.286 28 V C -0.157 176.158 176.094 0.368 0.000 1.026 28 V CA -0.767 61.712 62.300 0.299 0.000 0.868 28 V CB 0.963 32.822 31.823 0.061 0.000 0.982 28 V HN 0.976 nan 8.190 nan 0.000 0.443 29 D N 3.360 123.941 120.400 0.301 0.000 3.584 29 D HA -0.248 4.388 4.640 -0.008 0.000 0.153 29 D C 0.445 176.933 176.300 0.314 0.000 0.949 29 D CA 1.812 55.972 54.000 0.265 0.000 1.011 29 D CB -0.284 40.692 40.800 0.295 0.000 0.476 29 D HN 0.737 nan 8.370 nan 0.000 0.460 30 D N 0.674 121.287 120.400 0.356 0.000 2.460 30 D HA 0.146 4.781 4.640 -0.008 0.000 0.229 30 D C -0.278 176.471 176.300 0.747 0.000 1.170 30 D CA 0.356 54.618 54.000 0.437 0.000 0.827 30 D CB 0.100 41.029 40.800 0.214 0.000 0.973 30 D HN 0.043 nan 8.370 nan 0.000 0.496 31 T N 1.504 116.494 114.554 0.726 0.000 2.772 31 T HA 0.248 4.593 4.350 -0.008 0.000 0.288 31 T C 0.051 175.011 174.700 0.434 0.000 0.994 31 T CA -0.638 61.805 62.100 0.572 0.000 0.951 31 T CB 1.680 70.855 68.868 0.511 0.000 0.933 31 T HN -0.010 nan 8.240 nan 0.000 0.447 32 L N 5.170 126.439 121.223 0.076 0.000 2.499 32 L HA 0.323 4.658 4.340 -0.008 0.000 0.273 32 L C 0.334 177.166 176.870 -0.064 0.000 1.195 32 L CA 0.471 55.041 54.840 -0.449 0.000 0.882 32 L CB -0.185 41.613 42.059 -0.434 0.000 1.133 32 L HN 0.744 nan 8.230 nan 0.000 0.483 33 F N 4.703 124.479 119.950 -0.290 0.000 2.834 33 F HA 0.508 5.030 4.527 -0.008 0.000 0.332 33 F C -0.326 175.356 175.800 -0.197 0.000 1.056 33 F CA -0.060 57.749 58.000 -0.318 0.000 1.178 33 F CB -0.294 38.423 39.000 -0.471 0.000 1.037 33 F HN 0.207 nan 8.300 nan 0.000 0.580 34 V N 0.644 120.127 119.914 -0.718 0.000 3.049 34 V HA 0.910 5.026 4.120 -0.008 0.000 0.309 34 V C -1.108 174.837 176.094 -0.247 0.000 1.148 34 V CA -1.134 60.937 62.300 -0.383 0.000 0.990 34 V CB 1.919 33.546 31.823 -0.328 0.000 1.039 34 V HN 0.571 nan 8.190 nan 0.000 0.430 35 R N 2.056 122.507 120.500 -0.081 0.000 2.740 35 R HA 0.879 5.214 4.340 -0.008 0.000 0.273 35 R C -1.873 174.490 176.300 0.105 0.000 0.998 35 R CA -0.623 55.460 56.100 -0.029 0.000 0.900 35 R CB 1.759 32.013 30.300 -0.076 0.000 1.223 35 R HN 1.020 nan 8.270 nan 0.000 0.466 36 F N 1.334 121.256 119.950 -0.048 0.000 2.574 36 F HA 0.527 5.049 4.527 -0.009 0.000 0.313 36 F C -1.742 174.047 175.800 -0.018 0.000 1.130 36 F CA -0.670 57.334 58.000 0.006 0.000 0.936 36 F CB 2.421 41.474 39.000 0.088 0.000 1.219 36 F HN 0.750 nan 8.300 nan 0.000 0.445 37 D N 2.581 122.724 120.400 -0.428 0.000 2.696 37 D HA 0.205 4.840 4.640 -0.008 0.000 0.251 37 D C 0.464 176.530 176.300 -0.389 0.000 1.188 37 D CA -0.026 53.833 54.000 -0.235 0.000 0.876 37 D CB 2.179 42.883 40.800 -0.161 0.000 1.334 37 D HN 0.514 nan 8.370 nan 0.000 0.540 38 S N 2.459 118.145 115.700 -0.023 0.000 2.442 38 S HA -0.146 4.319 4.470 -0.008 0.000 0.236 38 S C 0.961 175.548 174.600 -0.021 0.000 1.007 38 S CA 0.757 58.994 58.200 0.062 0.000 0.965 38 S CB 0.057 63.450 63.200 0.320 0.000 0.773 38 S HN 0.395 nan 8.310 nan 0.000 0.504 39 D N 2.169 122.550 120.400 -0.032 0.000 2.349 39 D HA 0.387 5.022 4.640 -0.008 0.000 0.224 39 D C 0.783 177.040 176.300 -0.072 0.000 1.029 39 D CA 0.469 54.448 54.000 -0.034 0.000 0.879 39 D CB -0.080 40.709 40.800 -0.017 0.000 0.906 39 D HN 0.615 nan 8.370 nan 0.000 0.528 40 A N 0.398 123.139 122.820 -0.131 0.000 2.483 40 A HA 0.418 4.733 4.320 -0.008 0.000 0.238 40 A C 1.676 179.197 177.584 -0.104 0.000 1.070 40 A CA 0.382 52.336 52.037 -0.139 0.000 0.770 40 A CB 0.550 19.421 19.000 -0.214 0.000 1.008 40 A HN 0.156 nan 8.150 nan 0.000 0.497 41 A N 1.616 124.388 122.820 -0.080 0.000 1.908 41 A HA 0.057 4.372 4.320 -0.008 0.000 0.218 41 A C 1.256 178.807 177.584 -0.053 0.000 1.181 41 A CA 1.966 53.970 52.037 -0.056 0.000 0.627 41 A CB -0.309 18.664 19.000 -0.046 0.000 0.818 41 A HN 0.964 nan 8.150 nan 0.000 0.445 42 S N 0.949 116.609 115.700 -0.066 0.000 2.130 42 S HA 0.441 4.906 4.470 -0.008 0.000 0.165 42 S C -2.904 171.654 174.600 -0.070 0.000 1.677 42 S CA -1.057 57.114 58.200 -0.049 0.000 1.227 42 S CB 0.884 64.064 63.200 -0.033 0.000 1.115 42 S HN 0.212 nan 8.310 nan 0.000 0.452 43 P HA 0.208 nan 4.420 nan 0.000 0.262 43 P C -0.182 177.087 177.300 -0.052 0.000 1.199 43 P CA 0.153 63.096 63.100 -0.263 0.000 0.763 43 P CB 0.453 31.925 31.700 -0.380 0.000 0.790 44 R N 1.654 122.118 120.500 -0.060 0.000 2.740 44 R HA 0.307 4.642 4.340 -0.008 0.000 0.273 44 R C -0.441 176.029 176.300 0.283 0.000 0.998 44 R CA -1.001 55.217 56.100 0.196 0.000 0.900 44 R CB 2.068 32.415 30.300 0.077 0.000 1.223 44 R HN 0.453 nan 8.270 nan 0.000 0.466 45 E N 1.996 122.470 120.200 0.456 0.000 2.344 45 E HA 0.014 4.359 4.350 -0.008 0.000 0.270 45 E C -0.859 175.832 176.600 0.151 0.000 1.021 45 E CA 0.287 56.917 56.400 0.383 0.000 0.887 45 E CB 0.747 30.693 29.700 0.410 0.000 0.997 45 E HN 0.324 nan 8.360 nan 0.000 0.429 46 E N 5.205 125.420 120.200 0.025 0.000 2.207 46 E HA 0.343 4.688 4.350 -0.008 0.000 0.270 46 E C -2.301 174.197 176.600 -0.170 0.000 0.927 46 E CA -2.301 53.983 56.400 -0.194 0.000 0.799 46 E CB 1.739 31.346 29.700 -0.156 0.000 1.172 46 E HN 0.457 nan 8.360 nan 0.000 0.404 47 P HA 0.124 nan 4.420 nan 0.000 0.275 47 P C -0.222 176.992 177.300 -0.142 0.000 1.228 47 P CA -0.263 62.765 63.100 -0.119 0.000 0.786 47 P CB 0.995 32.593 31.700 -0.171 0.000 0.927 48 R N 0.533 120.945 120.500 -0.146 0.000 2.549 48 R HA 0.501 4.836 4.340 -0.008 0.000 0.344 48 R C -0.067 176.117 176.300 -0.193 0.000 0.979 48 R CA -0.238 55.766 56.100 -0.160 0.000 1.140 48 R CB 0.802 31.006 30.300 -0.160 0.000 1.377 48 R HN 0.577 nan 8.270 nan 0.000 0.541 49 A N 1.063 123.699 122.820 -0.306 0.000 2.486 49 A HA 0.583 4.898 4.320 -0.008 0.000 0.300 49 A C -2.185 175.098 177.584 -0.500 0.000 1.048 49 A CA -1.150 50.608 52.037 -0.466 0.000 0.696 49 A CB 1.912 20.390 19.000 -0.870 0.000 1.278 49 A HN -0.187 nan 8.150 nan 0.000 0.405 50 P HA -0.133 nan 4.420 nan 0.000 0.217 50 P C 1.370 178.622 177.300 -0.081 0.000 1.150 50 P CA 1.464 64.484 63.100 -0.133 0.000 0.832 50 P CB -0.187 31.509 31.700 -0.007 0.000 0.787 51 W N -0.569 120.759 121.300 0.046 0.000 2.525 51 W HA 0.039 4.693 4.660 -0.009 0.000 0.259 51 W C 1.249 177.805 176.519 0.062 0.000 1.253 51 W CA -0.145 57.225 57.345 0.041 0.000 1.262 51 W CB -1.387 28.081 29.460 0.014 0.000 1.122 51 W HN -0.120 nan 8.180 nan 0.000 0.607 52 I N 1.445 121.893 120.570 -0.203 0.000 3.603 52 I HA -0.024 4.141 4.170 -0.008 0.000 0.297 52 I C 2.148 178.390 176.117 0.208 0.000 1.269 52 I CA 0.799 62.103 61.300 0.007 0.000 1.361 52 I CB -0.254 37.695 38.000 -0.085 0.000 1.063 52 I HN -0.141 nan 8.210 nan 0.000 0.448 53 E N 0.285 120.573 120.200 0.146 0.000 2.204 53 E HA -0.268 4.077 4.350 -0.008 0.000 0.194 53 E C 1.867 178.621 176.600 0.257 0.000 0.989 53 E CA 1.160 57.683 56.400 0.205 0.000 0.824 53 E CB -0.099 29.635 29.700 0.056 0.000 0.756 53 E HN 0.683 nan 8.360 nan 0.000 0.477 54 Q N 0.989 120.901 119.800 0.188 0.000 2.364 54 Q HA -0.065 4.270 4.340 -0.008 0.000 0.207 54 Q C 0.144 176.241 176.000 0.162 0.000 0.970 54 Q CA 0.603 56.501 55.803 0.159 0.000 0.888 54 Q CB -0.042 28.770 28.738 0.123 0.000 0.951 54 Q HN 0.053 nan 8.270 nan 0.000 0.469 55 E N 1.699 121.981 120.200 0.137 0.000 2.415 55 E HA 0.182 4.528 4.350 -0.008 0.000 0.262 55 E C 0.213 176.932 176.600 0.198 0.000 1.038 55 E CA 0.555 56.923 56.400 -0.054 0.000 0.921 55 E CB 0.689 29.898 29.700 -0.819 0.000 0.950 55 E HN 0.359 nan 8.360 nan 0.000 0.438 56 G N 1.941 110.840 108.800 0.164 0.000 2.547 56 G HA2 0.247 4.202 3.960 -0.008 0.000 0.291 56 G HA3 0.247 4.202 3.960 -0.008 0.000 0.291 56 G C -1.739 173.379 174.900 0.364 0.000 1.211 56 G CA -1.107 44.150 45.100 0.262 0.000 0.950 56 G HN 0.261 nan 8.290 nan 0.000 0.504 57 P HA -0.114 nan 4.420 nan 0.000 0.218 57 P C 1.827 179.284 177.300 0.260 0.000 1.148 57 P CA 1.385 64.681 63.100 0.327 0.000 0.822 57 P CB 0.229 32.052 31.700 0.205 0.000 0.784 58 E N -0.591 119.727 120.200 0.198 0.000 2.110 58 E HA -0.238 4.107 4.350 -0.008 0.000 0.193 58 E C 2.017 178.687 176.600 0.117 0.000 0.988 58 E CA 1.385 57.870 56.400 0.142 0.000 0.804 58 E CB -1.572 28.204 29.700 0.127 0.000 0.745 58 E HN 0.320 nan 8.360 nan 0.000 0.458 59 Y N 0.554 120.841 120.300 -0.022 0.000 2.089 59 Y HA -0.183 4.361 4.550 -0.008 0.000 0.282 59 Y C 2.130 177.895 175.900 -0.225 0.000 1.139 59 Y CA 2.232 60.207 58.100 -0.207 0.000 1.123 59 Y CB -0.686 37.545 38.460 -0.382 0.000 0.980 59 Y HN -0.022 nan 8.280 nan 0.000 0.493 60 W N 0.860 122.310 121.300 0.251 0.000 2.363 60 W HA -0.191 4.464 4.660 -0.009 0.000 0.296 60 W C 2.138 178.674 176.519 0.027 0.000 1.212 60 W CA 1.010 58.436 57.345 0.135 0.000 1.260 60 W CB -0.359 29.210 29.460 0.181 0.000 1.131 60 W HN 0.106 nan 8.180 nan 0.000 0.530 61 D N -0.321 120.218 120.400 0.232 0.000 2.097 61 D HA -0.162 4.473 4.640 -0.008 0.000 0.197 61 D C 2.037 178.353 176.300 0.026 0.000 0.984 61 D CA 1.279 55.356 54.000 0.127 0.000 0.826 61 D CB -0.563 40.301 40.800 0.107 0.000 0.973 61 D HN 0.133 nan 8.370 nan 0.000 0.460 62 R N 0.767 121.236 120.500 -0.052 0.000 2.075 62 R HA -0.113 4.222 4.340 -0.008 0.000 0.232 62 R C 1.857 178.049 176.300 -0.179 0.000 1.126 62 R CA 1.036 57.061 56.100 -0.124 0.000 0.963 62 R CB 0.149 30.343 30.300 -0.178 0.000 0.858 62 R HN 0.032 nan 8.270 nan 0.000 0.435 63 E N -0.166 119.884 120.200 -0.249 0.000 2.077 63 E HA -0.144 4.201 4.350 -0.008 0.000 0.193 63 E C 1.919 178.454 176.600 -0.109 0.000 0.989 63 E CA 1.795 58.047 56.400 -0.245 0.000 0.800 63 E CB -0.263 29.259 29.700 -0.297 0.000 0.746 63 E HN 0.373 nan 8.360 nan 0.000 0.452 64 T N 1.740 116.296 114.554 0.003 0.000 2.777 64 T HA -0.127 4.218 4.350 -0.008 0.000 0.266 64 T C 1.936 176.598 174.700 -0.063 0.000 1.040 64 T CA 1.087 63.210 62.100 0.038 0.000 1.141 64 T CB -0.104 68.865 68.868 0.167 0.000 0.868 64 T HN 0.228 nan 8.240 nan 0.000 0.444 65 Q N 0.388 120.155 119.800 -0.056 0.000 2.096 65 Q HA -0.055 4.280 4.340 -0.008 0.000 0.204 65 Q C 2.345 178.262 176.000 -0.139 0.000 0.982 65 Q CA 1.297 57.052 55.803 -0.081 0.000 0.850 65 Q CB -0.431 28.266 28.738 -0.068 0.000 0.901 65 Q HN 0.509 nan 8.270 nan 0.000 0.422 66 I N 0.262 120.736 120.570 -0.160 0.000 2.179 66 I HA -0.336 3.829 4.170 -0.008 0.000 0.242 66 I C 2.467 178.459 176.117 -0.209 0.000 1.088 66 I CA 0.779 61.972 61.300 -0.178 0.000 1.357 66 I CB -0.387 37.501 38.000 -0.186 0.000 1.051 66 I HN 0.336 nan 8.210 nan 0.000 0.409 67 C N 0.893 120.026 119.300 -0.279 0.000 2.398 67 C HA -0.201 4.254 4.460 -0.008 0.000 0.276 67 C C 2.773 177.424 174.990 -0.565 0.000 1.222 67 C CA 1.086 59.836 59.018 -0.446 0.000 1.746 67 C CB -1.022 26.116 27.740 -1.004 0.000 2.039 67 C HN 0.434 nan 8.230 nan 0.000 0.470 68 K N 0.766 120.896 120.400 -0.450 0.000 2.097 68 K HA -0.042 4.273 4.320 -0.008 0.000 0.205 68 K C 2.272 178.713 176.600 -0.265 0.000 1.050 68 K CA 1.356 57.472 56.287 -0.285 0.000 0.938 68 K CB -0.291 32.148 32.500 -0.102 0.000 0.718 68 K HN 0.486 nan 8.250 nan 0.000 0.442 69 A N 1.865 124.549 122.820 -0.228 0.000 1.877 69 A HA -0.230 4.085 4.320 -0.008 0.000 0.216 69 A C 2.067 179.506 177.584 -0.241 0.000 1.186 69 A CA 1.877 53.799 52.037 -0.193 0.000 0.620 69 A CB -0.373 18.532 19.000 -0.157 0.000 0.822 69 A HN 0.116 nan 8.150 nan 0.000 0.443 70 K N 0.266 120.495 120.400 -0.286 0.000 2.057 70 K HA 0.002 4.317 4.320 -0.008 0.000 0.207 70 K C 1.966 178.228 176.600 -0.563 0.000 1.049 70 K CA 1.691 57.800 56.287 -0.297 0.000 0.931 70 K CB -0.632 31.786 32.500 -0.136 0.000 0.714 70 K HN 0.325 nan 8.250 nan 0.000 0.440 71 A N 0.584 122.797 122.820 -1.011 0.000 1.883 71 A HA -0.217 4.098 4.320 -0.008 0.000 0.217 71 A C 2.112 179.443 177.584 -0.421 0.000 1.186 71 A CA 1.713 53.094 52.037 -1.092 0.000 0.624 71 A CB -0.635 17.849 19.000 -0.861 0.000 0.822 71 A HN 0.390 nan 8.150 nan 0.000 0.444 72 Q N -0.395 119.229 119.800 -0.294 0.000 2.050 72 Q HA -0.134 4.201 4.340 -0.008 0.000 0.202 72 Q C 2.458 178.381 176.000 -0.129 0.000 0.980 72 Q CA 2.308 58.014 55.803 -0.161 0.000 0.840 72 Q CB -1.239 27.423 28.738 -0.127 0.000 0.898 72 Q HN 0.886 nan 8.270 nan 0.000 0.424 73 T N -1.052 113.419 114.554 -0.138 0.000 2.788 73 T HA -0.145 4.200 4.350 -0.008 0.000 0.268 73 T C 1.308 175.968 174.700 -0.066 0.000 1.044 73 T CA 1.456 63.505 62.100 -0.084 0.000 1.139 73 T CB -0.210 68.620 68.868 -0.064 0.000 0.867 73 T HN 0.015 nan 8.240 nan 0.000 0.454 74 D N 1.400 121.753 120.400 -0.078 0.000 2.123 74 D HA -0.034 4.601 4.640 -0.008 0.000 0.196 74 D C 2.501 178.790 176.300 -0.017 0.000 0.992 74 D CA 1.001 54.992 54.000 -0.014 0.000 0.833 74 D CB -0.247 40.585 40.800 0.053 0.000 0.954 74 D HN 0.466 nan 8.370 nan 0.000 0.455 75 R N 0.176 120.654 120.500 -0.037 0.000 2.073 75 R HA -0.131 4.204 4.340 -0.008 0.000 0.234 75 R C 2.154 178.429 176.300 -0.042 0.000 1.134 75 R CA 1.166 57.253 56.100 -0.022 0.000 0.952 75 R CB -0.177 30.109 30.300 -0.024 0.000 0.850 75 R HN 0.079 nan 8.270 nan 0.000 0.433 76 E N 0.966 121.131 120.200 -0.059 0.000 2.077 76 E HA -0.169 4.176 4.350 -0.008 0.000 0.193 76 E C 1.383 177.915 176.600 -0.113 0.000 0.989 76 E CA 1.510 57.865 56.400 -0.074 0.000 0.800 76 E CB -0.176 29.485 29.700 -0.064 0.000 0.746 76 E HN 0.167 nan 8.360 nan 0.000 0.452 77 D N -0.152 120.179 120.400 -0.114 0.000 2.117 77 D HA -0.149 4.486 4.640 -0.008 0.000 0.197 77 D C 2.051 178.205 176.300 -0.243 0.000 0.987 77 D CA 0.779 54.668 54.000 -0.186 0.000 0.829 77 D CB -0.241 40.478 40.800 -0.136 0.000 0.961 77 D HN 0.240 nan 8.370 nan 0.000 0.460 78 L N 0.447 121.586 121.223 -0.140 0.000 2.042 78 L HA -0.161 4.175 4.340 -0.008 0.000 0.210 78 L C 2.610 179.400 176.870 -0.134 0.000 1.076 78 L CA 1.163 55.941 54.840 -0.102 0.000 0.749 78 L CB -0.182 41.893 42.059 0.027 0.000 0.893 78 L HN -0.022 nan 8.230 nan 0.000 0.432 79 R N -0.882 119.547 120.500 -0.118 0.000 2.073 79 R HA -0.133 4.202 4.340 -0.008 0.000 0.234 79 R C 2.252 178.434 176.300 -0.198 0.000 1.134 79 R CA 1.863 57.894 56.100 -0.116 0.000 0.952 79 R CB -0.794 29.457 30.300 -0.082 0.000 0.850 79 R HN 0.321 nan 8.270 nan 0.000 0.433 80 T N 1.903 116.281 114.554 -0.295 0.000 2.720 80 T HA -0.105 4.240 4.350 -0.008 0.000 0.268 80 T C 1.900 176.183 174.700 -0.694 0.000 1.037 80 T CA 1.170 62.969 62.100 -0.503 0.000 1.144 80 T CB -0.172 68.344 68.868 -0.586 0.000 0.864 80 T HN 0.141 nan 8.240 nan 0.000 0.444 81 L N 0.376 121.229 121.223 -0.617 0.000 2.131 81 L HA -0.016 4.319 4.340 -0.008 0.000 0.210 81 L C 2.418 179.153 176.870 -0.224 0.000 1.092 81 L CA 0.870 55.367 54.840 -0.571 0.000 0.759 81 L CB -0.644 40.804 42.059 -1.019 0.000 0.903 81 L HN 0.258 nan 8.230 nan 0.000 0.435 82 L N -0.642 120.473 121.223 -0.181 0.000 2.083 82 L HA -0.200 4.135 4.340 -0.008 0.000 0.209 82 L C 2.885 179.751 176.870 -0.006 0.000 1.083 82 L CA 1.243 56.047 54.840 -0.060 0.000 0.752 82 L CB -0.503 41.525 42.059 -0.051 0.000 0.899 82 L HN 0.238 nan 8.230 nan 0.000 0.433 83 R N -1.020 119.448 120.500 -0.053 0.000 2.066 83 R HA -0.159 4.176 4.340 -0.008 0.000 0.232 83 R C 2.314 178.678 176.300 0.107 0.000 1.131 83 R CA 1.327 57.439 56.100 0.020 0.000 0.955 83 R CB -0.492 29.815 30.300 0.010 0.000 0.851 83 R HN 0.248 nan 8.270 nan 0.000 0.432 84 Y N -0.631 119.570 120.300 -0.165 0.000 2.333 84 Y HA -0.163 4.381 4.550 -0.009 0.000 0.290 84 Y C 1.326 176.991 175.900 -0.392 0.000 1.144 84 Y CA 0.607 58.521 58.100 -0.311 0.000 1.228 84 Y CB -0.340 37.843 38.460 -0.462 0.000 0.985 84 Y HN 0.095 nan 8.280 nan 0.000 0.542 85 Y N -0.400 119.972 120.300 0.121 0.000 2.555 85 Y HA 0.170 4.717 4.550 -0.005 0.000 0.259 85 Y C 0.247 176.188 175.900 0.068 0.000 1.179 85 Y CA -0.875 57.283 58.100 0.097 0.000 1.230 85 Y CB -0.808 37.730 38.460 0.130 0.000 1.146 85 Y HN 0.109 nan 8.280 nan 0.000 0.526 86 N N 0.731 119.520 118.700 0.148 0.000 2.725 86 N HA -0.239 4.496 4.740 -0.008 0.000 0.251 86 N C -0.740 174.834 175.510 0.106 0.000 1.031 86 N CA 0.437 53.546 53.050 0.100 0.000 0.720 86 N CB -1.051 37.484 38.487 0.080 0.000 0.930 86 N HN 0.488 nan 8.380 nan 0.000 0.543 87 Q N -0.168 119.697 119.800 0.108 0.000 2.226 87 Q HA 0.505 4.840 4.340 -0.008 0.000 0.256 87 Q C 0.112 176.162 176.000 0.084 0.000 0.962 87 Q CA -0.780 55.085 55.803 0.103 0.000 0.887 87 Q CB 1.640 30.432 28.738 0.090 0.000 1.282 87 Q HN 0.254 nan 8.270 nan 0.000 0.449 88 S N 0.436 116.195 115.700 0.098 0.000 2.566 88 S HA -0.080 4.385 4.470 -0.008 0.000 0.280 88 S C 0.480 175.141 174.600 0.102 0.000 1.343 88 S CA 0.144 58.398 58.200 0.089 0.000 1.036 88 S CB 0.416 63.669 63.200 0.088 0.000 0.866 88 S HN 0.613 nan 8.310 nan 0.000 0.526 89 E N 2.126 122.370 120.200 0.074 0.000 2.502 89 E HA 0.136 4.481 4.350 -0.008 0.000 0.194 89 E C 1.562 178.211 176.600 0.083 0.000 1.062 89 E CA 0.428 56.873 56.400 0.076 0.000 0.867 89 E CB -0.029 29.699 29.700 0.047 0.000 0.888 89 E HN 0.669 nan 8.360 nan 0.000 0.510 90 A N 0.781 123.649 122.820 0.080 0.000 2.021 90 A HA 0.186 4.501 4.320 -0.008 0.000 0.216 90 A C 1.389 178.997 177.584 0.041 0.000 1.163 90 A CA 0.736 52.804 52.037 0.052 0.000 0.676 90 A CB 0.050 19.073 19.000 0.038 0.000 0.818 90 A HN 0.248 nan 8.150 nan 0.000 0.453 91 G N -0.872 107.962 108.800 0.056 0.000 2.462 91 G HA2 0.430 4.385 3.960 -0.008 0.000 0.319 91 G HA3 0.430 4.385 3.960 -0.008 0.000 0.319 91 G C -0.217 174.616 174.900 -0.112 0.000 1.171 91 G CA 0.209 45.275 45.100 -0.057 0.000 0.920 91 G HN 0.224 nan 8.290 nan 0.000 0.499 92 S N -0.246 115.323 115.700 -0.219 0.000 2.513 92 S HA 0.436 4.901 4.470 -0.008 0.000 0.276 92 S C -0.371 173.948 174.600 -0.469 0.000 1.254 92 S CA -0.650 57.434 58.200 -0.194 0.000 1.053 92 S CB 0.050 63.179 63.200 -0.118 0.000 0.958 92 S HN 0.539 nan 8.310 nan 0.000 0.491 93 H N 2.032 121.094 119.070 -0.013 0.000 2.834 93 H HA 0.460 5.012 4.556 -0.006 0.000 0.369 93 H C -0.604 174.714 175.328 -0.016 0.000 1.174 93 H CA -0.599 55.411 56.048 -0.064 0.000 1.165 93 H CB 1.924 31.691 29.762 0.008 0.000 1.820 93 H HN 0.510 nan 8.280 nan 0.000 0.558 94 T N 2.470 117.056 114.554 0.052 0.000 2.812 94 T HA 0.274 4.619 4.350 -0.008 0.000 0.282 94 T C -0.560 174.236 174.700 0.160 0.000 0.990 94 T CA -0.612 61.532 62.100 0.074 0.000 0.960 94 T CB 1.206 70.079 68.868 0.008 0.000 0.948 94 T HN 0.129 nan 8.240 nan 0.000 0.438 95 L N 3.882 125.225 121.223 0.200 0.000 2.313 95 L HA 0.540 4.876 4.340 -0.008 0.000 0.283 95 L C -0.622 176.362 176.870 0.190 0.000 1.013 95 L CA -0.155 54.811 54.840 0.210 0.000 0.816 95 L CB 1.422 43.585 42.059 0.173 0.000 1.236 95 L HN 0.622 nan 8.230 nan 0.000 0.419 96 Q N 4.151 124.064 119.800 0.187 0.000 2.342 96 Q HA 0.500 4.835 4.340 -0.008 0.000 0.267 96 Q C -1.063 175.067 176.000 0.218 0.000 1.038 96 Q CA -0.640 55.284 55.803 0.202 0.000 0.832 96 Q CB 2.470 31.313 28.738 0.176 0.000 1.323 96 Q HN 0.624 nan 8.270 nan 0.000 0.448 97 N N 2.689 121.543 118.700 0.256 0.000 2.310 97 N HA 0.398 5.133 4.740 -0.008 0.000 0.292 97 N C -1.727 173.969 175.510 0.309 0.000 1.049 97 N CA -0.309 52.873 53.050 0.219 0.000 0.849 97 N CB 1.663 40.205 38.487 0.092 0.000 1.532 97 N HN 0.516 nan 8.380 nan 0.000 0.479 98 M N 4.083 123.791 119.600 0.180 0.000 2.465 98 M HA 0.408 4.883 4.480 -0.008 0.000 0.316 98 M C -1.876 174.492 176.300 0.113 0.000 1.121 98 M CA -0.475 54.860 55.300 0.058 0.000 0.934 98 M CB 1.498 34.104 32.600 0.009 0.000 1.692 98 M HN 0.642 nan 8.290 nan 0.000 0.444 99 Y N 1.148 121.478 120.300 0.051 0.000 2.609 99 Y HA 0.876 5.421 4.550 -0.008 0.000 0.336 99 Y C -0.675 175.380 175.900 0.258 0.000 1.129 99 Y CA -0.300 57.917 58.100 0.195 0.000 1.040 99 Y CB 0.991 39.607 38.460 0.261 0.000 1.310 99 Y HN 0.969 nan 8.280 nan 0.000 0.460 100 G N -0.470 108.694 108.800 0.608 0.000 2.333 100 G HA2 0.470 4.425 3.960 -0.008 0.000 0.288 100 G HA3 0.470 4.425 3.960 -0.008 0.000 0.288 100 G C -1.596 173.602 174.900 0.497 0.000 1.286 100 G CA -0.395 45.009 45.100 0.506 0.000 0.865 100 G HN 1.714 nan 8.290 nan 0.000 0.506 101 c N -1.069 117.753 118.600 0.370 0.000 2.994 101 c HA 0.889 5.454 4.570 -0.008 0.000 0.305 101 c C -1.455 172.791 174.090 0.260 0.000 1.251 101 c CA -1.207 55.300 56.329 0.297 0.000 1.478 101 c CB 1.673 44.290 42.510 0.178 0.000 1.922 101 c HN 0.725 nan 8.230 nan 0.000 0.472 102 D N 1.129 121.666 120.400 0.228 0.000 2.362 102 D HA 0.679 5.314 4.640 -0.008 0.000 0.247 102 D C -0.270 176.096 176.300 0.110 0.000 1.050 102 D CA -0.056 54.051 54.000 0.179 0.000 0.839 102 D CB 2.105 43.023 40.800 0.195 0.000 1.283 102 D HN 0.971 nan 8.370 nan 0.000 0.477 103 V N -1.092 118.883 119.914 0.101 0.000 2.876 103 V HA 0.967 5.082 4.120 -0.008 0.000 0.312 103 V C 0.486 176.619 176.094 0.065 0.000 1.085 103 V CA -0.838 61.505 62.300 0.073 0.000 0.945 103 V CB 1.610 33.476 31.823 0.071 0.000 1.017 103 V HN 0.479 nan 8.190 nan 0.000 0.428 104 G N 1.738 110.562 108.800 0.041 0.000 2.563 104 G HA2 0.554 4.509 3.960 -0.008 0.000 0.283 104 G HA3 0.554 4.509 3.960 -0.008 0.000 0.283 104 G C -1.748 173.179 174.900 0.045 0.000 1.309 104 G CA -1.147 43.970 45.100 0.027 0.000 1.022 104 G HN 0.639 nan 8.290 nan 0.000 0.501 105 P HA -0.070 nan 4.420 nan 0.000 0.218 105 P C 1.077 178.399 177.300 0.036 0.000 1.148 105 P CA 1.485 64.610 63.100 0.042 0.000 0.822 105 P CB 0.145 31.854 31.700 0.015 0.000 0.784 106 D N -2.134 118.277 120.400 0.019 0.000 2.340 106 D HA 0.078 4.713 4.640 -0.008 0.000 0.220 106 D C 1.422 177.724 176.300 0.003 0.000 1.039 106 D CA 0.653 54.657 54.000 0.006 0.000 0.866 106 D CB -0.934 39.865 40.800 -0.001 0.000 0.913 106 D HN 0.220 nan 8.370 nan 0.000 0.523 107 G N 0.718 109.528 108.800 0.016 0.000 2.179 107 G HA2 -0.347 3.608 3.960 -0.008 0.000 0.260 107 G HA3 -0.347 3.608 3.960 -0.008 0.000 0.260 107 G C 0.301 175.201 174.900 0.001 0.000 0.977 107 G CA 0.138 45.242 45.100 0.007 0.000 0.641 107 G HN 0.650 nan 8.290 nan 0.000 0.533 108 R N -0.111 120.390 120.500 0.002 0.000 2.582 108 R HA 0.575 4.910 4.340 -0.008 0.000 0.271 108 R C 0.643 176.945 176.300 0.003 0.000 1.078 108 R CA -0.820 55.278 56.100 -0.004 0.000 1.127 108 R CB 0.286 30.581 30.300 -0.007 0.000 1.038 108 R HN 0.318 nan 8.270 nan 0.000 0.500 109 L N 4.799 126.020 121.223 -0.003 0.000 2.559 109 L HA -0.014 4.321 4.340 -0.008 0.000 0.274 109 L C 0.392 177.260 176.870 -0.003 0.000 1.205 109 L CA 0.775 55.615 54.840 -0.000 0.000 0.907 109 L CB 0.516 42.567 42.059 -0.014 0.000 1.153 109 L HN 0.777 nan 8.230 nan 0.000 0.490 110 L N 3.836 125.064 121.223 0.008 0.000 2.253 110 L HA 0.275 4.610 4.340 -0.008 0.000 0.205 110 L C 0.710 177.563 176.870 -0.030 0.000 1.078 110 L CA 0.120 54.960 54.840 -0.001 0.000 0.805 110 L CB -0.116 41.955 42.059 0.020 0.000 0.963 110 L HN 0.595 nan 8.230 nan 0.000 0.459 111 R N -0.258 120.215 120.500 -0.046 0.000 2.644 111 R HA 0.465 4.800 4.340 -0.008 0.000 0.257 111 R C -1.333 174.836 176.300 -0.218 0.000 1.082 111 R CA -0.158 55.837 56.100 -0.175 0.000 0.927 111 R CB 1.631 31.805 30.300 -0.210 0.000 1.258 111 R HN 0.038 nan 8.270 nan 0.000 0.459 112 G N 1.719 110.336 108.800 -0.306 0.000 2.511 112 G HA2 0.727 4.682 3.960 -0.008 0.000 0.318 112 G HA3 0.727 4.682 3.960 -0.008 0.000 0.318 112 G C -1.624 173.033 174.900 -0.404 0.000 1.210 112 G CA -0.225 44.765 45.100 -0.183 0.000 0.969 112 G HN 0.341 nan 8.290 nan 0.000 0.484 113 Y N -0.478 119.933 120.300 0.185 0.000 2.504 113 Y HA 0.544 5.090 4.550 -0.007 0.000 0.344 113 Y C -0.406 175.692 175.900 0.331 0.000 1.023 113 Y CA -0.967 57.257 58.100 0.207 0.000 1.020 113 Y CB 2.784 41.349 38.460 0.175 0.000 1.282 113 Y HN 0.640 nan 8.280 nan 0.000 0.454 114 H N 3.567 122.863 119.070 0.377 0.000 3.240 114 H HA 0.296 4.848 4.556 -0.007 0.000 0.329 114 H C -1.878 173.703 175.328 0.422 0.000 1.024 114 H CA -0.540 55.746 56.048 0.397 0.000 1.487 114 H CB 1.531 31.473 29.762 0.300 0.000 1.909 114 H HN 0.936 nan 8.280 nan 0.000 0.465 115 Q N 4.066 123.997 119.800 0.218 0.000 2.377 115 Q HA 0.480 4.815 4.340 -0.008 0.000 0.279 115 Q C -1.704 174.438 176.000 0.235 0.000 1.049 115 Q CA -1.121 54.873 55.803 0.319 0.000 0.825 115 Q CB 3.029 31.948 28.738 0.302 0.000 1.401 115 Q HN 0.384 nan 8.270 nan 0.000 0.404 116 D N 0.583 121.172 120.400 0.316 0.000 2.457 116 D HA 0.709 5.344 4.640 -0.008 0.000 0.240 116 D C -1.286 175.203 176.300 0.315 0.000 1.041 116 D CA -0.429 53.753 54.000 0.302 0.000 0.861 116 D CB 2.280 43.300 40.800 0.367 0.000 1.394 116 D HN 0.697 nan 8.370 nan 0.000 0.473 117 A N 1.645 124.625 122.820 0.267 0.000 2.422 117 A HA 0.471 4.786 4.320 -0.008 0.000 0.302 117 A C -1.832 175.903 177.584 0.251 0.000 1.041 117 A CA -0.662 51.530 52.037 0.258 0.000 0.708 117 A CB 1.419 20.533 19.000 0.190 0.000 1.257 117 A HN 0.469 nan 8.150 nan 0.000 0.414 118 Y N 1.857 122.204 120.300 0.080 0.000 2.335 118 Y HA 0.424 4.972 4.550 -0.004 0.000 0.338 118 Y C -0.047 175.848 175.900 -0.008 0.000 0.977 118 Y CA -0.811 57.280 58.100 -0.015 0.000 1.114 118 Y CB 0.925 39.317 38.460 -0.113 0.000 1.182 118 Y HN 0.887 nan 8.280 nan 0.000 0.463 119 D N 4.533 124.721 120.400 -0.352 0.000 2.708 119 D HA -0.190 4.445 4.640 -0.008 0.000 0.236 119 D C 1.179 177.396 176.300 -0.138 0.000 1.146 119 D CA 1.840 55.645 54.000 -0.326 0.000 0.662 119 D CB -1.167 39.316 40.800 -0.529 0.000 1.059 119 D HN 1.211 nan 8.370 nan 0.000 0.428 120 G N -0.807 107.967 108.800 -0.042 0.000 2.184 120 G HA2 -0.368 3.587 3.960 -0.008 0.000 0.264 120 G HA3 -0.368 3.587 3.960 -0.008 0.000 0.264 120 G C 0.289 175.207 174.900 0.030 0.000 0.975 120 G CA 0.800 45.900 45.100 0.001 0.000 0.642 120 G HN 0.498 nan 8.290 nan 0.000 0.536 121 K N 0.900 121.329 120.400 0.048 0.000 2.207 121 K HA 0.381 4.696 4.320 -0.008 0.000 0.255 121 K C -0.436 176.261 176.600 0.162 0.000 0.941 121 K CA -0.981 55.357 56.287 0.086 0.000 0.825 121 K CB 1.276 33.813 32.500 0.062 0.000 1.119 121 K HN 0.119 nan 8.250 nan 0.000 0.430 122 D N 1.728 122.223 120.400 0.158 0.000 2.525 122 D HA -0.122 4.513 4.640 -0.008 0.000 0.235 122 D C -0.072 176.386 176.300 0.264 0.000 1.137 122 D CA 1.023 55.142 54.000 0.199 0.000 0.868 122 D CB 0.576 41.467 40.800 0.153 0.000 1.180 122 D HN 0.519 nan 8.370 nan 0.000 0.465 123 Y N 2.994 123.390 120.300 0.160 0.000 2.687 123 Y HA 0.364 4.908 4.550 -0.009 0.000 0.246 123 Y C 0.113 176.083 175.900 0.116 0.000 1.061 123 Y CA 0.075 58.269 58.100 0.156 0.000 1.400 123 Y CB 0.649 39.206 38.460 0.162 0.000 1.325 123 Y HN 0.389 nan 8.280 nan 0.000 0.498 124 I N 1.076 121.706 120.570 0.100 0.000 2.656 124 I HA 0.663 4.828 4.170 -0.008 0.000 0.292 124 I C -1.782 174.551 176.117 0.359 0.000 1.144 124 I CA -0.979 60.361 61.300 0.067 0.000 1.038 124 I CB 1.925 39.794 38.000 -0.219 0.000 1.244 124 I HN 0.257 nan 8.210 nan 0.000 0.420 125 A N 6.616 129.707 122.820 0.452 0.000 2.449 125 A HA 0.652 4.967 4.320 -0.008 0.000 0.302 125 A C -1.571 176.347 177.584 0.556 0.000 1.048 125 A CA -0.550 51.788 52.037 0.502 0.000 0.708 125 A CB 1.680 20.872 19.000 0.320 0.000 1.274 125 A HN 0.651 nan 8.150 nan 0.000 0.410 126 L N 2.202 123.661 121.223 0.393 0.000 2.410 126 L HA 0.269 4.604 4.340 -0.008 0.000 0.273 126 L C 0.133 176.950 176.870 -0.088 0.000 1.152 126 L CA 0.077 54.800 54.840 -0.194 0.000 0.855 126 L CB 0.061 41.947 42.059 -0.288 0.000 1.129 126 L HN 0.724 nan 8.230 nan 0.000 0.463 127 N N 2.865 121.449 118.700 -0.193 0.000 2.347 127 N HA 0.007 4.742 4.740 -0.008 0.000 0.253 127 N C 0.722 176.161 175.510 -0.117 0.000 1.274 127 N CA -0.139 52.857 53.050 -0.090 0.000 0.941 127 N CB 0.489 38.926 38.487 -0.083 0.000 1.200 127 N HN 0.730 nan 8.380 nan 0.000 0.514 128 E N 0.161 120.308 120.200 -0.089 0.000 2.160 128 E HA -0.227 4.118 4.350 -0.008 0.000 0.195 128 E C 0.343 176.872 176.600 -0.119 0.000 0.991 128 E CA 1.301 57.630 56.400 -0.119 0.000 0.810 128 E CB 0.026 29.673 29.700 -0.088 0.000 0.742 128 E HN 0.573 nan 8.360 nan 0.000 0.466 129 D N 0.413 120.749 120.400 -0.107 0.000 2.351 129 D HA -0.211 4.424 4.640 -0.008 0.000 0.216 129 D C 1.060 177.284 176.300 -0.126 0.000 0.968 129 D CA 0.642 54.580 54.000 -0.103 0.000 0.899 129 D CB -0.478 40.269 40.800 -0.088 0.000 0.907 129 D HN 0.405 nan 8.370 nan 0.000 0.514 130 L N -0.457 120.665 121.223 -0.168 0.000 3.976 130 L HA -0.280 4.055 4.340 -0.008 0.000 0.418 130 L C 0.817 177.556 176.870 -0.219 0.000 1.177 130 L CA 0.685 55.408 54.840 -0.195 0.000 0.968 130 L CB -2.576 39.406 42.059 -0.127 0.000 1.933 130 L HN 0.437 nan 8.230 nan 0.000 0.976 131 S N -3.596 111.954 115.700 -0.250 0.000 2.617 131 S HA 0.240 4.705 4.470 -0.008 0.000 0.278 131 S C 0.383 174.832 174.600 -0.251 0.000 1.082 131 S CA 0.309 58.388 58.200 -0.201 0.000 1.228 131 S CB 0.967 64.102 63.200 -0.108 0.000 1.130 131 S HN 0.520 nan 8.310 nan 0.000 0.621 132 S N -0.467 115.029 115.700 -0.340 0.000 2.667 132 S HA 0.835 5.301 4.470 -0.008 0.000 0.292 132 S C -1.756 172.573 174.600 -0.452 0.000 1.126 132 S CA -0.913 57.125 58.200 -0.270 0.000 0.881 132 S CB 0.782 63.936 63.200 -0.077 0.000 1.132 132 S HN 0.471 nan 8.310 nan 0.000 0.492 133 W N 0.077 121.416 121.300 0.064 0.000 2.761 133 W HA 0.592 5.246 4.660 -0.009 0.000 0.340 133 W C -0.620 175.927 176.519 0.046 0.000 1.072 133 W CA -0.612 56.781 57.345 0.079 0.000 1.215 133 W CB 2.254 31.768 29.460 0.091 0.000 1.420 133 W HN 0.584 nan 8.180 nan 0.000 0.519 134 T N 2.565 117.300 114.554 0.303 0.000 2.788 134 T HA 0.595 4.940 4.350 -0.008 0.000 0.296 134 T C -0.230 174.555 174.700 0.142 0.000 1.009 134 T CA -0.430 61.777 62.100 0.178 0.000 0.949 134 T CB 0.550 69.500 68.868 0.137 0.000 0.946 134 T HN 0.476 nan 8.240 nan 0.000 0.453 135 A N 2.267 125.118 122.820 0.051 0.000 2.290 135 A HA 0.740 5.056 4.320 -0.008 0.000 0.310 135 A C 1.367 178.918 177.584 -0.055 0.000 1.202 135 A CA -0.581 51.409 52.037 -0.079 0.000 0.837 135 A CB 0.471 19.378 19.000 -0.155 0.000 1.139 135 A HN 0.934 nan 8.150 nan 0.000 0.509 136 A N 2.116 124.895 122.820 -0.069 0.000 2.066 136 A HA 0.317 4.632 4.320 -0.008 0.000 0.218 136 A C 0.625 178.221 177.584 0.020 0.000 1.157 136 A CA 1.724 53.769 52.037 0.013 0.000 0.670 136 A CB -0.389 18.651 19.000 0.067 0.000 0.804 136 A HN 0.991 nan 8.150 nan 0.000 0.453 137 D N -5.142 115.245 120.400 -0.021 0.000 2.779 137 D HA 0.194 4.829 4.640 -0.008 0.000 0.331 137 D C 0.533 176.794 176.300 -0.065 0.000 1.331 137 D CA 0.262 54.267 54.000 0.009 0.000 0.866 137 D CB -0.231 40.642 40.800 0.122 0.000 1.409 137 D HN -0.034 nan 8.370 nan 0.000 0.486 138 T N -3.109 111.408 114.554 -0.063 0.000 2.962 138 T HA 0.091 4.436 4.350 -0.008 0.000 0.270 138 T C 1.813 176.376 174.700 -0.228 0.000 1.088 138 T CA 1.265 63.287 62.100 -0.129 0.000 1.127 138 T CB -0.547 68.258 68.868 -0.105 0.000 0.883 138 T HN 0.588 nan 8.240 nan 0.000 0.493 139 A N 2.168 124.838 122.820 -0.251 0.000 1.841 139 A HA 0.355 4.670 4.320 -0.008 0.000 0.214 139 A C 2.873 180.269 177.584 -0.313 0.000 1.195 139 A CA 1.761 53.567 52.037 -0.385 0.000 0.611 139 A CB -1.522 17.113 19.000 -0.610 0.000 0.835 139 A HN 0.727 nan 8.150 nan 0.000 0.443 140 A N -0.702 121.897 122.820 -0.369 0.000 1.978 140 A HA -0.246 4.069 4.320 -0.008 0.000 0.220 140 A C 2.062 179.356 177.584 -0.482 0.000 1.170 140 A CA 1.787 53.365 52.037 -0.766 0.000 0.636 140 A CB -0.650 17.792 19.000 -0.931 0.000 0.810 140 A HN 0.686 nan 8.150 nan 0.000 0.448 141 Q N -0.610 118.993 119.800 -0.328 0.000 2.181 141 Q HA -0.159 4.176 4.340 -0.008 0.000 0.205 141 Q C 1.865 177.699 176.000 -0.277 0.000 0.980 141 Q CA 1.280 56.932 55.803 -0.252 0.000 0.862 141 Q CB -0.308 28.323 28.738 -0.178 0.000 0.905 141 Q HN 0.647 nan 8.270 nan 0.000 0.429 142 I N 0.247 120.611 120.570 -0.344 0.000 2.179 142 I HA -0.211 3.954 4.170 -0.008 0.000 0.242 142 I C 2.115 178.055 176.117 -0.295 0.000 1.088 142 I CA 1.489 62.579 61.300 -0.350 0.000 1.357 142 I CB -1.559 36.079 38.000 -0.605 0.000 1.051 142 I HN 0.171 nan 8.210 nan 0.000 0.409 143 T N 0.511 114.867 114.554 -0.331 0.000 2.746 143 T HA -0.238 4.107 4.350 -0.008 0.000 0.267 143 T C 1.881 176.190 174.700 -0.652 0.000 1.039 143 T CA 1.535 63.330 62.100 -0.509 0.000 1.142 143 T CB -0.209 68.285 68.868 -0.623 0.000 0.866 143 T HN 0.385 nan 8.240 nan 0.000 0.444 144 Q N 0.797 120.277 119.800 -0.533 0.000 2.061 144 Q HA -0.175 4.160 4.340 -0.008 0.000 0.204 144 Q C 2.444 178.310 176.000 -0.224 0.000 0.984 144 Q CA 1.516 57.062 55.803 -0.429 0.000 0.846 144 Q CB -0.039 28.556 28.738 -0.238 0.000 0.902 144 Q HN 0.443 nan 8.270 nan 0.000 0.421 145 R N 0.120 120.518 120.500 -0.169 0.000 2.083 145 R HA -0.137 4.198 4.340 -0.008 0.000 0.237 145 R C 2.414 178.689 176.300 -0.042 0.000 1.137 145 R CA 1.918 57.969 56.100 -0.081 0.000 0.951 145 R CB -0.136 30.110 30.300 -0.090 0.000 0.851 145 R HN 0.224 nan 8.270 nan 0.000 0.434 146 K N -0.782 119.580 120.400 -0.064 0.000 2.097 146 K HA -0.172 4.143 4.320 -0.008 0.000 0.206 146 K C 1.790 178.492 176.600 0.169 0.000 1.049 146 K CA 1.218 57.526 56.287 0.036 0.000 0.933 146 K CB -0.078 32.448 32.500 0.043 0.000 0.717 146 K HN 0.235 nan 8.250 nan 0.000 0.442 147 W N 1.814 122.998 121.300 -0.195 0.000 2.476 147 W HA 0.016 4.671 4.660 -0.008 0.000 0.281 147 W C 1.801 178.282 176.519 -0.063 0.000 1.230 147 W CA 0.271 57.484 57.345 -0.219 0.000 1.287 147 W CB -0.474 28.639 29.460 -0.578 0.000 1.108 147 W HN 0.155 nan 8.180 nan 0.000 0.567 148 E N 0.046 120.351 120.200 0.176 0.000 2.051 148 E HA -0.176 4.169 4.350 -0.008 0.000 0.192 148 E C 2.325 178.999 176.600 0.124 0.000 0.991 148 E CA 1.626 58.144 56.400 0.195 0.000 0.799 148 E CB -0.475 29.319 29.700 0.155 0.000 0.748 148 E HN 0.091 nan 8.360 nan 0.000 0.449 149 A N 1.173 124.045 122.820 0.085 0.000 1.948 149 A HA -0.142 4.173 4.320 -0.008 0.000 0.220 149 A C 2.200 179.816 177.584 0.054 0.000 1.177 149 A CA 1.796 53.868 52.037 0.058 0.000 0.636 149 A CB -0.439 18.585 19.000 0.039 0.000 0.815 149 A HN 0.283 nan 8.150 nan 0.000 0.449 150 A N -1.733 121.125 122.820 0.064 0.000 2.307 150 A HA 0.369 4.684 4.320 -0.008 0.000 0.218 150 A C 0.949 178.543 177.584 0.016 0.000 1.228 150 A CA 0.171 52.224 52.037 0.027 0.000 0.857 150 A CB -0.296 18.710 19.000 0.010 0.000 0.897 150 A HN 0.451 nan 8.150 nan 0.000 0.495 151 R N -1.263 119.273 120.500 0.059 0.000 3.322 151 R HA -0.163 4.172 4.340 -0.008 0.000 0.253 151 R C 0.657 176.977 176.300 0.032 0.000 0.987 151 R CA 0.484 56.622 56.100 0.063 0.000 0.666 151 R CB -2.345 27.975 30.300 0.032 0.000 1.072 151 R HN 0.344 nan 8.270 nan 0.000 0.447 152 V N -0.291 119.647 119.914 0.040 0.000 2.427 152 V HA -0.286 3.829 4.120 -0.008 0.000 0.248 152 V C 2.626 178.745 176.094 0.042 0.000 1.051 152 V CA 2.301 64.556 62.300 -0.074 0.000 1.048 152 V CB -0.409 31.197 31.823 -0.362 0.000 0.666 152 V HN 0.701 nan 8.190 nan 0.000 0.456 153 A N 0.011 122.964 122.820 0.220 0.000 1.940 153 A HA -0.267 4.048 4.320 -0.008 0.000 0.219 153 A C 2.096 179.644 177.584 -0.060 0.000 1.176 153 A CA 2.057 54.095 52.037 0.003 0.000 0.631 153 A CB -0.492 18.423 19.000 -0.142 0.000 0.814 153 A HN 0.575 nan 8.150 nan 0.000 0.446 154 E N -0.144 120.043 120.200 -0.022 0.000 2.058 154 E HA -0.239 4.106 4.350 -0.008 0.000 0.194 154 E C 2.219 178.798 176.600 -0.035 0.000 0.997 154 E CA 1.763 58.146 56.400 -0.029 0.000 0.801 154 E CB -0.284 29.408 29.700 -0.013 0.000 0.746 154 E HN 0.759 nan 8.360 nan 0.000 0.450 155 Q N -0.095 119.675 119.800 -0.050 0.000 2.084 155 Q HA -0.133 4.203 4.340 -0.008 0.000 0.202 155 Q C 2.260 178.228 176.000 -0.054 0.000 0.978 155 Q CA 1.133 56.898 55.803 -0.064 0.000 0.844 155 Q CB -0.114 28.557 28.738 -0.111 0.000 0.898 155 Q HN 0.305 nan 8.270 nan 0.000 0.426 156 L N -0.070 121.101 121.223 -0.088 0.000 2.056 156 L HA -0.166 4.169 4.340 -0.008 0.000 0.207 156 L C 2.637 179.525 176.870 0.031 0.000 1.078 156 L CA 1.008 55.815 54.840 -0.055 0.000 0.749 156 L CB -0.422 41.547 42.059 -0.150 0.000 0.901 156 L HN 0.202 nan 8.230 nan 0.000 0.433 157 R N 0.508 120.994 120.500 -0.022 0.000 2.103 157 R HA -0.228 4.107 4.340 -0.008 0.000 0.242 157 R C 2.295 178.600 176.300 0.008 0.000 1.142 157 R CA 1.695 57.784 56.100 -0.018 0.000 0.960 157 R CB -0.259 30.012 30.300 -0.048 0.000 0.858 157 R HN 0.352 nan 8.270 nan 0.000 0.439 158 A N 0.064 122.893 122.820 0.016 0.000 1.902 158 A HA -0.227 4.088 4.320 -0.008 0.000 0.217 158 A C 2.023 179.636 177.584 0.049 0.000 1.181 158 A CA 1.429 53.480 52.037 0.023 0.000 0.623 158 A CB -0.930 18.083 19.000 0.022 0.000 0.818 158 A HN 0.647 nan 8.150 nan 0.000 0.443 159 Y N 0.583 120.870 120.300 -0.021 0.000 2.114 159 Y HA -0.186 4.359 4.550 -0.008 0.000 0.284 159 Y C 1.938 177.869 175.900 0.051 0.000 1.143 159 Y CA 2.040 60.142 58.100 0.004 0.000 1.135 159 Y CB -0.433 38.001 38.460 -0.043 0.000 0.980 159 Y HN 0.197 nan 8.280 nan 0.000 0.499 160 L N 0.117 121.329 121.223 -0.018 0.000 2.131 160 L HA -0.190 4.145 4.340 -0.008 0.000 0.210 160 L C 2.285 179.096 176.870 -0.099 0.000 1.092 160 L CA 1.718 56.517 54.840 -0.069 0.000 0.759 160 L CB -0.488 41.625 42.059 0.089 0.000 0.903 160 L HN 0.310 nan 8.230 nan 0.000 0.435 161 E N -0.542 119.619 120.200 -0.065 0.000 2.299 161 E HA -0.037 4.308 4.350 -0.008 0.000 0.193 161 E C 1.702 178.266 176.600 -0.060 0.000 0.998 161 E CA 0.618 56.987 56.400 -0.052 0.000 0.851 161 E CB 0.152 29.833 29.700 -0.033 0.000 0.795 161 E HN 0.552 nan 8.360 nan 0.000 0.492 162 G N 0.890 109.640 108.800 -0.083 0.000 2.601 162 G HA2 -0.065 3.890 3.960 -0.008 0.000 0.214 162 G HA3 -0.065 3.890 3.960 -0.008 0.000 0.214 162 G C 1.023 175.889 174.900 -0.055 0.000 2.067 162 G CA -0.187 44.885 45.100 -0.046 0.000 0.774 162 G HN -0.003 nan 8.290 nan 0.000 0.729 163 E N -0.544 119.625 120.200 -0.052 0.000 2.130 163 E HA -0.188 4.157 4.350 -0.008 0.000 0.196 163 E C 2.440 179.036 176.600 -0.006 0.000 0.998 163 E CA 1.112 57.567 56.400 0.092 0.000 0.806 163 E CB -0.258 29.519 29.700 0.128 0.000 0.738 163 E HN 0.327 nan 8.360 nan 0.000 0.459 164 c N 0.220 118.546 118.600 -0.456 0.000 2.413 164 c HA -0.145 4.421 4.570 -0.008 0.000 0.277 164 c C 2.698 176.787 174.090 -0.001 0.000 1.228 164 c CA 0.868 57.041 56.329 -0.259 0.000 1.731 164 c CB -0.776 41.489 42.510 -0.408 0.000 2.042 164 c HN 0.227 nan 8.230 nan 0.000 0.468 165 V N 0.399 120.289 119.914 -0.039 0.000 2.358 165 V HA -0.167 3.948 4.120 -0.008 0.000 0.246 165 V C 2.368 178.446 176.094 -0.027 0.000 1.047 165 V CA 2.374 64.666 62.300 -0.013 0.000 1.035 165 V CB -0.687 31.119 31.823 -0.028 0.000 0.658 165 V HN 0.607 nan 8.190 nan 0.000 0.452 166 E N -1.360 118.828 120.200 -0.018 0.000 2.072 166 E HA -0.200 4.145 4.350 -0.008 0.000 0.190 166 E C 2.031 178.503 176.600 -0.214 0.000 0.982 166 E CA 1.452 57.791 56.400 -0.102 0.000 0.803 166 E CB -0.168 29.485 29.700 -0.079 0.000 0.755 166 E HN 0.696 nan 8.360 nan 0.000 0.453 167 W N 0.637 121.803 121.300 -0.223 0.000 2.418 167 W HA -0.039 4.617 4.660 -0.008 0.000 0.292 167 W C 2.070 178.156 176.519 -0.722 0.000 1.213 167 W CA 0.091 57.155 57.345 -0.468 0.000 1.283 167 W CB -0.440 28.832 29.460 -0.312 0.000 1.119 167 W HN 0.111 nan 8.180 nan 0.000 0.542 168 L N 1.442 122.599 121.223 -0.111 0.000 2.012 168 L HA -0.194 4.141 4.340 -0.008 0.000 0.210 168 L C 2.574 179.343 176.870 -0.169 0.000 1.073 168 L CA 2.035 56.840 54.840 -0.059 0.000 0.748 168 L CB -1.058 41.036 42.059 0.058 0.000 0.891 168 L HN 0.018 nan 8.230 nan 0.000 0.431 169 R N -0.349 120.045 120.500 -0.176 0.000 2.083 169 R HA -0.232 4.103 4.340 -0.008 0.000 0.237 169 R C 2.546 178.702 176.300 -0.241 0.000 1.137 169 R CA 1.916 57.902 56.100 -0.190 0.000 0.951 169 R CB -0.433 29.770 30.300 -0.161 0.000 0.851 169 R HN 0.450 nan 8.270 nan 0.000 0.434 170 R N -0.552 119.752 120.500 -0.327 0.000 2.083 170 R HA -0.196 4.139 4.340 -0.008 0.000 0.237 170 R C 2.097 178.286 176.300 -0.186 0.000 1.137 170 R CA 1.991 57.894 56.100 -0.328 0.000 0.951 170 R CB -0.430 29.554 30.300 -0.527 0.000 0.851 170 R HN 0.280 nan 8.270 nan 0.000 0.434 171 Y N 0.863 121.071 120.300 -0.154 0.000 2.181 171 Y HA -0.154 4.392 4.550 -0.008 0.000 0.288 171 Y C 2.238 177.802 175.900 -0.560 0.000 1.146 171 Y CA 0.792 58.702 58.100 -0.317 0.000 1.164 171 Y CB -0.761 37.488 38.460 -0.351 0.000 0.982 171 Y HN 0.060 nan 8.280 nan 0.000 0.515 172 L N -0.288 120.745 121.223 -0.316 0.000 2.079 172 L HA -0.226 4.109 4.340 -0.008 0.000 0.210 172 L C 2.487 179.172 176.870 -0.309 0.000 1.081 172 L CA 1.803 56.405 54.840 -0.397 0.000 0.752 172 L CB -0.384 41.435 42.059 -0.399 0.000 0.896 172 L HN 0.163 nan 8.230 nan 0.000 0.433 173 E N 0.486 120.552 120.200 -0.224 0.000 2.028 173 E HA -0.179 4.166 4.350 -0.008 0.000 0.190 173 E C 1.919 178.441 176.600 -0.130 0.000 0.984 173 E CA 1.335 57.641 56.400 -0.157 0.000 0.800 173 E CB -0.054 29.570 29.700 -0.127 0.000 0.758 173 E HN 0.276 nan 8.360 nan 0.000 0.448 174 N N -0.093 118.547 118.700 -0.100 0.000 2.205 174 N HA -0.075 4.661 4.740 -0.008 0.000 0.186 174 N C 1.164 176.663 175.510 -0.019 0.000 1.015 174 N CA 1.475 54.523 53.050 -0.004 0.000 0.862 174 N CB -0.408 38.154 38.487 0.125 0.000 0.986 174 N HN 0.283 nan 8.380 nan 0.000 0.429 175 G N 0.690 109.315 108.800 -0.291 0.000 3.820 175 G HA2 0.037 3.992 3.960 -0.008 0.000 0.293 175 G HA3 0.037 3.992 3.960 -0.008 0.000 0.293 175 G C 1.135 175.830 174.900 -0.342 0.000 1.152 175 G CA -0.276 44.537 45.100 -0.478 0.000 0.921 175 G HN 0.368 nan 8.290 nan 0.000 0.544 176 K N 0.205 120.484 120.400 -0.202 0.000 2.113 176 K HA -0.135 4.180 4.320 -0.008 0.000 0.208 176 K C 1.660 178.219 176.600 -0.068 0.000 1.047 176 K CA 1.495 57.703 56.287 -0.132 0.000 0.928 176 K CB -0.074 32.370 32.500 -0.092 0.000 0.716 176 K HN 0.318 nan 8.250 nan 0.000 0.446 177 E N 0.417 120.595 120.200 -0.036 0.000 2.130 177 E HA -0.193 4.152 4.350 -0.008 0.000 0.196 177 E C 1.671 178.270 176.600 -0.001 0.000 0.998 177 E CA 2.332 58.731 56.400 -0.002 0.000 0.806 177 E CB 0.092 29.807 29.700 0.024 0.000 0.738 177 E HN 0.745 nan 8.360 nan 0.000 0.459 178 T N -2.508 112.033 114.554 -0.022 0.000 3.085 178 T HA 0.120 4.465 4.350 -0.008 0.000 0.241 178 T C 1.907 176.572 174.700 -0.059 0.000 0.988 178 T CA -0.192 61.885 62.100 -0.039 0.000 1.117 178 T CB -0.362 68.501 68.868 -0.008 0.000 0.978 178 T HN 0.021 nan 8.240 nan 0.000 0.454 179 L N 0.859 122.024 121.223 -0.096 0.000 2.201 179 L HA 0.071 4.406 4.340 -0.008 0.000 0.212 179 L C 2.331 179.255 176.870 0.091 0.000 1.105 179 L CA 1.201 56.017 54.840 -0.040 0.000 0.775 179 L CB -0.560 41.331 42.059 -0.279 0.000 0.913 179 L HN 0.331 nan 8.230 nan 0.000 0.440 180 Q N -0.197 119.622 119.800 0.032 0.000 2.201 180 Q HA 0.154 4.489 4.340 -0.008 0.000 0.217 180 Q C 0.160 176.232 176.000 0.121 0.000 0.860 180 Q CA -0.091 55.770 55.803 0.098 0.000 0.984 180 Q CB 0.625 29.373 28.738 0.016 0.000 1.095 180 Q HN 0.246 nan 8.270 nan 0.000 0.477 181 R N 0.845 121.431 120.500 0.143 0.000 2.393 181 R HA 0.576 4.911 4.340 -0.008 0.000 0.315 181 R C -1.358 175.102 176.300 0.265 0.000 0.952 181 R CA -0.249 55.942 56.100 0.151 0.000 0.842 181 R CB 1.250 31.608 30.300 0.097 0.000 1.163 181 R HN 0.060 nan 8.270 nan 0.000 0.450 182 A N 4.018 126.992 122.820 0.258 0.000 2.289 182 A HA 0.302 4.617 4.320 -0.008 0.000 0.298 182 A C -0.942 176.836 177.584 0.324 0.000 1.208 182 A CA -0.651 51.592 52.037 0.344 0.000 0.845 182 A CB 0.677 19.825 19.000 0.247 0.000 1.125 182 A HN 0.722 nan 8.150 nan 0.000 0.517 183 D N 4.777 125.416 120.400 0.398 0.000 2.373 183 D HA 0.369 5.004 4.640 -0.008 0.000 0.227 183 D C -2.437 174.010 176.300 0.245 0.000 1.091 183 D CA -0.988 53.180 54.000 0.280 0.000 0.840 183 D CB 1.565 42.519 40.800 0.256 0.000 1.060 183 D HN 0.323 nan 8.370 nan 0.000 0.502 184 P HA 0.196 nan 4.420 nan 0.000 0.274 184 P C -2.612 174.698 177.300 0.016 0.000 1.246 184 P CA -1.360 61.785 63.100 0.074 0.000 0.795 184 P CB 0.042 31.810 31.700 0.113 0.000 1.006 185 P HA 0.191 nan 4.420 nan 0.000 0.271 185 P C -0.612 176.746 177.300 0.096 0.000 1.218 185 P CA -0.000 63.129 63.100 0.049 0.000 0.780 185 P CB 0.497 32.116 31.700 -0.135 0.000 0.901 186 K N 1.312 121.809 120.400 0.161 0.000 2.248 186 K HA 0.410 4.725 4.320 -0.008 0.000 0.281 186 K C 0.386 177.116 176.600 0.217 0.000 1.054 186 K CA -0.253 56.126 56.287 0.154 0.000 0.903 186 K CB 0.465 33.051 32.500 0.143 0.000 1.077 186 K HN 0.477 nan 8.250 nan 0.000 0.474 187 T N 0.518 115.190 114.554 0.197 0.000 2.863 187 T HA 0.533 4.878 4.350 -0.008 0.000 0.285 187 T C -0.674 174.215 174.700 0.316 0.000 1.009 187 T CA -0.962 61.271 62.100 0.222 0.000 0.989 187 T CB 1.257 70.187 68.868 0.104 0.000 1.004 187 T HN 0.793 nan 8.240 nan 0.000 0.455 188 H N -0.687 118.499 119.070 0.194 0.000 3.003 188 H HA 0.611 5.162 4.556 -0.008 0.000 0.327 188 H C -2.198 173.323 175.328 0.322 0.000 1.353 188 H CA -0.936 55.229 56.048 0.194 0.000 1.142 188 H CB 0.971 30.809 29.762 0.127 0.000 1.864 188 H HN 0.568 nan 8.280 nan 0.000 0.529 189 V N 2.042 122.180 119.914 0.373 0.000 2.495 189 V HA 0.464 4.579 4.120 -0.008 0.000 0.298 189 V C 0.364 176.732 176.094 0.455 0.000 1.031 189 V CA -0.151 62.389 62.300 0.400 0.000 0.871 189 V CB 1.598 33.703 31.823 0.469 0.000 0.988 189 V HN 1.045 nan 8.190 nan 0.000 0.432 190 T N 0.527 115.290 114.554 0.348 0.000 2.932 190 T HA 0.578 4.923 4.350 -0.008 0.000 0.289 190 T C -0.815 173.746 174.700 -0.233 0.000 1.039 190 T CA -0.650 61.538 62.100 0.147 0.000 1.024 190 T CB 1.958 70.941 68.868 0.190 0.000 1.090 190 T HN 0.734 nan 8.240 nan 0.000 0.496 191 H N 0.882 119.526 119.070 -0.710 0.000 2.589 191 H HA 0.332 4.884 4.556 -0.007 0.000 0.351 191 H C -1.254 173.549 175.328 -0.874 0.000 1.074 191 H CA -0.580 54.912 56.048 -0.927 0.000 1.203 191 H CB 1.256 30.125 29.762 -1.490 0.000 1.558 191 H HN 0.775 nan 8.280 nan 0.000 0.522 192 H N 5.228 123.955 119.070 -0.572 0.000 3.036 192 H HA 0.207 4.759 4.556 -0.006 0.000 0.295 192 H C -2.628 172.455 175.328 -0.408 0.000 1.124 192 H CA -1.716 54.131 56.048 -0.336 0.000 1.507 192 H CB 1.556 31.168 29.762 -0.250 0.000 1.591 192 H HN 0.438 nan 8.280 nan 0.000 0.510 193 P HA -0.014 nan 4.420 nan 0.000 0.261 193 P C 0.677 177.896 177.300 -0.137 0.000 1.173 193 P CA 0.583 63.577 63.100 -0.177 0.000 0.760 193 P CB 1.018 32.679 31.700 -0.064 0.000 0.783 194 I N 0.772 121.250 120.570 -0.154 0.000 2.947 194 I HA 0.013 4.178 4.170 -0.008 0.000 0.263 194 I C 1.141 177.190 176.117 -0.113 0.000 1.130 194 I CA 0.802 62.029 61.300 -0.120 0.000 1.448 194 I CB 0.188 38.114 38.000 -0.124 0.000 1.222 194 I HN 0.421 nan 8.210 nan 0.000 0.453 195 S N -1.566 114.047 115.700 -0.146 0.000 2.790 195 S HA 0.258 4.723 4.470 -0.008 0.000 0.292 195 S C -0.141 174.292 174.600 -0.278 0.000 1.197 195 S CA -0.720 57.352 58.200 -0.213 0.000 0.851 195 S CB 1.039 64.095 63.200 -0.240 0.000 1.217 195 S HN 0.029 nan 8.310 nan 0.000 0.526 196 D N 0.374 120.493 120.400 -0.469 0.000 2.350 196 D HA -0.028 4.607 4.640 -0.008 0.000 0.216 196 D C 0.770 176.897 176.300 -0.288 0.000 0.968 196 D CA 1.162 54.934 54.000 -0.379 0.000 0.894 196 D CB -0.170 40.403 40.800 -0.378 0.000 0.909 196 D HN 0.568 nan 8.370 nan 0.000 0.520 197 H N -0.095 118.960 119.070 -0.025 0.000 2.885 197 H HA 0.234 4.784 4.556 -0.009 0.000 0.260 197 H C 0.591 175.893 175.328 -0.043 0.000 0.985 197 H CA 0.226 56.260 56.048 -0.024 0.000 1.210 197 H CB 1.148 30.897 29.762 -0.023 0.000 1.466 197 H HN 0.340 nan 8.280 nan 0.000 0.493 198 E N 0.273 120.466 120.200 -0.012 0.000 2.430 198 E HA 0.752 5.097 4.350 -0.008 0.000 0.279 198 E C -1.434 175.063 176.600 -0.173 0.000 1.003 198 E CA -1.359 54.993 56.400 -0.080 0.000 0.801 198 E CB 2.465 32.125 29.700 -0.066 0.000 1.313 198 E HN 0.055 nan 8.360 nan 0.000 0.459 199 A N 0.791 123.445 122.820 -0.277 0.000 2.556 199 A HA 0.677 4.992 4.320 -0.008 0.000 0.294 199 A C -0.876 176.420 177.584 -0.480 0.000 1.091 199 A CA -0.744 51.023 52.037 -0.450 0.000 0.704 199 A CB 2.101 20.615 19.000 -0.810 0.000 1.300 199 A HN 0.453 nan 8.150 nan 0.000 0.406 200 T N 1.914 116.195 114.554 -0.456 0.000 2.806 200 T HA 0.529 4.874 4.350 -0.008 0.000 0.290 200 T C -0.333 174.096 174.700 -0.453 0.000 0.966 200 T CA 0.080 61.948 62.100 -0.386 0.000 1.060 200 T CB 0.059 68.788 68.868 -0.231 0.000 0.927 200 T HN 0.395 nan 8.240 nan 0.000 0.485 201 L N 3.842 124.764 121.223 -0.502 0.000 2.307 201 L HA 0.605 4.940 4.340 -0.008 0.000 0.284 201 L C 0.333 177.101 176.870 -0.171 0.000 1.023 201 L CA -0.769 53.828 54.840 -0.406 0.000 0.810 201 L CB 1.488 43.164 42.059 -0.638 0.000 1.231 201 L HN 0.434 nan 8.230 nan 0.000 0.423 202 R N 2.821 123.370 120.500 0.082 0.000 2.476 202 R HA 0.423 4.758 4.340 -0.008 0.000 0.305 202 R C -1.419 174.991 176.300 0.183 0.000 0.965 202 R CA -0.435 55.690 56.100 0.042 0.000 0.867 202 R CB 1.725 31.842 30.300 -0.306 0.000 1.176 202 R HN 0.702 nan 8.270 nan 0.000 0.447 203 c N 6.550 125.293 118.600 0.238 0.000 2.273 203 c HA 0.581 5.146 4.570 -0.008 0.000 0.328 203 c C -1.013 173.060 174.090 -0.029 0.000 1.275 203 c CA -0.604 55.783 56.329 0.097 0.000 1.704 203 c CB -0.550 41.823 42.510 -0.227 0.000 2.326 203 c HN 0.891 nan 8.230 nan 0.000 0.517 204 W N 4.271 125.535 121.300 -0.060 0.000 2.551 204 W HA 0.633 5.289 4.660 -0.007 0.000 0.330 204 W C -0.025 176.524 176.519 0.050 0.000 1.063 204 W CA -0.380 56.959 57.345 -0.011 0.000 1.222 204 W CB 1.523 30.809 29.460 -0.289 0.000 1.349 204 W HN 0.913 nan 8.180 nan 0.000 0.536 205 A N 4.232 127.284 122.820 0.386 0.000 2.335 205 A HA 0.894 5.209 4.320 -0.008 0.000 0.304 205 A C -1.458 176.463 177.584 0.560 0.000 1.118 205 A CA -0.591 51.644 52.037 0.331 0.000 0.757 205 A CB 0.662 19.692 19.000 0.050 0.000 1.188 205 A HN 0.686 nan 8.150 nan 0.000 0.460 206 L N 1.211 122.726 121.223 0.486 0.000 2.371 206 L HA 0.722 5.057 4.340 -0.008 0.000 0.262 206 L C 1.124 178.183 176.870 0.314 0.000 1.006 206 L CA -0.259 54.820 54.840 0.399 0.000 0.818 206 L CB 2.198 44.440 42.059 0.304 0.000 1.354 206 L HN 1.290 nan 8.230 nan 0.000 0.415 207 G N 1.486 110.375 108.800 0.149 0.000 2.198 207 G HA2 -0.299 3.656 3.960 -0.008 0.000 0.260 207 G HA3 -0.299 3.656 3.960 -0.008 0.000 0.260 207 G C -0.277 174.701 174.900 0.130 0.000 1.025 207 G CA 0.634 45.786 45.100 0.087 0.000 0.769 207 G HN 0.534 nan 8.290 nan 0.000 0.507 208 F N -1.437 118.576 119.950 0.106 0.000 2.403 208 F HA 0.864 5.385 4.527 -0.009 0.000 0.326 208 F C -0.185 175.805 175.800 0.317 0.000 1.081 208 F CA -2.776 55.251 58.000 0.045 0.000 1.041 208 F CB 1.144 39.956 39.000 -0.313 0.000 1.234 208 F HN 0.185 nan 8.300 nan 0.000 0.503 209 Y N 2.808 123.350 120.300 0.404 0.000 2.436 209 Y HA 0.458 5.003 4.550 -0.008 0.000 0.327 209 Y C -2.934 173.278 175.900 0.520 0.000 1.138 209 Y CA -2.301 56.069 58.100 0.450 0.000 1.042 209 Y CB 2.257 40.897 38.460 0.300 0.000 1.302 209 Y HN 0.534 nan 8.280 nan 0.000 0.439 210 P HA 0.209 nan 4.420 nan 0.000 0.297 210 P C -0.119 177.125 177.300 -0.093 0.000 1.303 210 P CA 0.449 63.067 63.100 -0.804 0.000 0.753 210 P CB 0.979 32.269 31.700 -0.684 0.000 1.281 211 A N -1.035 121.517 122.820 -0.446 0.000 2.014 211 A HA -0.090 4.225 4.320 -0.008 0.000 0.218 211 A C 1.158 178.740 177.584 -0.004 0.000 1.163 211 A CA 1.025 52.746 52.037 -0.527 0.000 0.652 211 A CB -1.123 17.122 19.000 -1.259 0.000 0.808 211 A HN 0.605 nan 8.150 nan 0.000 0.449 212 E N -0.005 120.147 120.200 -0.081 0.000 2.417 212 E HA 0.401 4.746 4.350 -0.008 0.000 0.261 212 E C -0.531 176.070 176.600 0.002 0.000 1.000 212 E CA 0.400 56.758 56.400 -0.069 0.000 0.919 212 E CB 0.050 29.670 29.700 -0.134 0.000 0.955 212 E HN 0.413 nan 8.360 nan 0.000 0.455 213 I N 2.800 123.350 120.570 -0.034 0.000 2.947 213 I HA 0.338 4.503 4.170 -0.008 0.000 0.301 213 I C -1.413 174.648 176.117 -0.093 0.000 1.453 213 I CA -0.379 60.867 61.300 -0.089 0.000 0.984 213 I CB 2.266 40.071 38.000 -0.325 0.000 1.333 213 I HN 0.508 nan 8.210 nan 0.000 0.475 214 T N 6.556 121.055 114.554 -0.092 0.000 2.841 214 T HA 0.596 4.941 4.350 -0.008 0.000 0.285 214 T C -0.874 173.779 174.700 -0.078 0.000 0.991 214 T CA -0.431 61.627 62.100 -0.070 0.000 0.966 214 T CB 1.248 70.085 68.868 -0.051 0.000 0.962 214 T HN 0.279 nan 8.240 nan 0.000 0.438 215 L N 3.125 124.305 121.223 -0.071 0.000 2.376 215 L HA 0.624 4.959 4.340 -0.008 0.000 0.275 215 L C -0.246 176.590 176.870 -0.056 0.000 0.987 215 L CA -0.641 54.146 54.840 -0.088 0.000 0.828 215 L CB 2.032 44.039 42.059 -0.086 0.000 1.249 215 L HN 0.615 nan 8.230 nan 0.000 0.409 216 T N 0.641 115.155 114.554 -0.067 0.000 2.893 216 T HA 0.440 4.785 4.350 -0.008 0.000 0.293 216 T C -1.278 173.415 174.700 -0.012 0.000 1.027 216 T CA -0.492 61.617 62.100 0.015 0.000 0.988 216 T CB 1.455 70.337 68.868 0.024 0.000 1.043 216 T HN 0.297 nan 8.240 nan 0.000 0.461 217 W N 2.016 123.406 121.300 0.152 0.000 2.469 217 W HA 0.559 5.214 4.660 -0.009 0.000 0.320 217 W C 0.357 176.983 176.519 0.178 0.000 1.086 217 W CA -0.598 56.871 57.345 0.206 0.000 1.211 217 W CB 1.117 30.700 29.460 0.206 0.000 1.298 217 W HN 0.451 nan 8.180 nan 0.000 0.525 218 Q N 2.298 122.384 119.800 0.476 0.000 2.348 218 Q HA 0.522 4.857 4.340 -0.008 0.000 0.271 218 Q C -0.623 175.448 176.000 0.117 0.000 1.067 218 Q CA -1.285 54.660 55.803 0.236 0.000 0.839 218 Q CB 2.729 31.548 28.738 0.134 0.000 1.354 218 Q HN 0.355 nan 8.270 nan 0.000 0.447 219 R N 1.696 122.137 120.500 -0.099 0.000 2.360 219 R HA 0.144 4.479 4.340 -0.008 0.000 0.318 219 R C -1.091 175.092 176.300 -0.195 0.000 0.950 219 R CA -0.162 55.692 56.100 -0.410 0.000 0.837 219 R CB 0.606 30.512 30.300 -0.657 0.000 1.165 219 R HN 0.667 nan 8.270 nan 0.000 0.458 220 D N 3.592 123.905 120.400 -0.145 0.000 2.772 220 D HA -0.181 4.454 4.640 -0.008 0.000 0.233 220 D C 0.720 177.006 176.300 -0.023 0.000 1.143 220 D CA 1.805 55.770 54.000 -0.058 0.000 0.700 220 D CB -1.166 39.600 40.800 -0.057 0.000 1.076 220 D HN 1.079 nan 8.370 nan 0.000 0.430 221 G N -0.918 107.883 108.800 0.002 0.000 2.166 221 G HA2 -0.344 3.611 3.960 -0.008 0.000 0.260 221 G HA3 -0.344 3.611 3.960 -0.008 0.000 0.260 221 G C -0.055 174.832 174.900 -0.022 0.000 0.986 221 G CA 0.559 45.663 45.100 0.006 0.000 0.683 221 G HN 0.407 nan 8.290 nan 0.000 0.527 222 E N 1.369 121.555 120.200 -0.024 0.000 2.197 222 E HA 0.366 4.711 4.350 -0.008 0.000 0.281 222 E C -0.215 176.384 176.600 -0.001 0.000 0.995 222 E CA -0.729 55.659 56.400 -0.020 0.000 0.808 222 E CB 0.974 30.661 29.700 -0.021 0.000 1.093 222 E HN 0.266 nan 8.360 nan 0.000 0.394 223 D N 2.175 122.574 120.400 -0.001 0.000 2.455 223 D HA -0.024 4.611 4.640 -0.008 0.000 0.241 223 D C 0.456 176.793 176.300 0.062 0.000 1.138 223 D CA 0.283 54.301 54.000 0.031 0.000 0.877 223 D CB 0.657 41.462 40.800 0.009 0.000 1.187 223 D HN 0.127 nan 8.370 nan 0.000 0.451 224 Q N 1.464 121.337 119.800 0.121 0.000 2.286 224 Q HA 0.080 4.415 4.340 -0.008 0.000 0.281 224 Q C 1.041 177.111 176.000 0.116 0.000 0.897 224 Q CA -0.089 55.793 55.803 0.132 0.000 1.023 224 Q CB 0.053 28.919 28.738 0.214 0.000 1.151 224 Q HN 0.433 nan 8.270 nan 0.000 0.445 225 T N 0.310 114.913 114.554 0.081 0.000 2.607 225 T HA -0.254 4.091 4.350 -0.008 0.000 0.267 225 T C 1.683 176.417 174.700 0.056 0.000 1.049 225 T CA 1.740 63.879 62.100 0.065 0.000 1.162 225 T CB 0.087 68.978 68.868 0.038 0.000 0.863 225 T HN 0.270 nan 8.240 nan 0.000 0.424 226 Q N 0.820 120.646 119.800 0.043 0.000 2.364 226 Q HA -0.064 4.271 4.340 -0.008 0.000 0.207 226 Q C 1.288 177.310 176.000 0.037 0.000 0.970 226 Q CA 1.061 56.884 55.803 0.033 0.000 0.888 226 Q CB -0.062 28.691 28.738 0.024 0.000 0.951 226 Q HN 0.432 nan 8.270 nan 0.000 0.469 227 D N -0.819 119.613 120.400 0.052 0.000 2.369 227 D HA 0.071 4.706 4.640 -0.008 0.000 0.211 227 D C -0.460 175.871 176.300 0.053 0.000 1.077 227 D CA 0.218 54.246 54.000 0.047 0.000 0.842 227 D CB 0.612 41.444 40.800 0.053 0.000 0.947 227 D HN 0.061 nan 8.370 nan 0.000 0.509 228 T N 0.804 115.409 114.554 0.085 0.000 2.829 228 T HA 0.183 4.528 4.350 -0.008 0.000 0.282 228 T C -0.065 174.694 174.700 0.100 0.000 0.990 228 T CA -0.475 61.701 62.100 0.127 0.000 1.028 228 T CB 2.461 71.454 68.868 0.209 0.000 0.951 228 T HN -0.052 nan 8.240 nan 0.000 0.460 229 E N 3.012 123.285 120.200 0.122 0.000 2.146 229 E HA 0.411 4.756 4.350 -0.008 0.000 0.282 229 E C -1.322 175.323 176.600 0.075 0.000 0.989 229 E CA -0.701 55.757 56.400 0.097 0.000 0.799 229 E CB 0.594 30.389 29.700 0.158 0.000 1.088 229 E HN 0.293 nan 8.360 nan 0.000 0.397 230 L N 6.714 127.906 121.223 -0.052 0.000 2.316 230 L HA 0.285 4.620 4.340 -0.008 0.000 0.280 230 L C -0.704 175.976 176.870 -0.317 0.000 1.006 230 L CA -0.805 53.953 54.840 -0.136 0.000 0.836 230 L CB 1.491 43.516 42.059 -0.057 0.000 1.221 230 L HN 0.454 nan 8.230 nan 0.000 0.418 231 V N 1.571 121.111 119.914 -0.624 0.000 2.834 231 V HA 0.419 4.534 4.120 -0.008 0.000 0.301 231 V C 0.438 176.323 176.094 -0.348 0.000 1.066 231 V CA -0.810 61.113 62.300 -0.629 0.000 1.052 231 V CB 1.128 32.321 31.823 -1.050 0.000 1.021 231 V HN 0.885 nan 8.190 nan 0.000 0.480 232 E N 1.995 122.053 120.200 -0.237 0.000 2.502 232 E HA 0.034 4.380 4.350 -0.008 0.000 0.261 232 E C -0.040 176.500 176.600 -0.100 0.000 0.974 232 E CA -0.083 56.235 56.400 -0.138 0.000 0.936 232 E CB 0.444 30.084 29.700 -0.099 0.000 0.926 232 E HN 0.908 nan 8.360 nan 0.000 0.459 233 T N 5.380 119.916 114.554 -0.031 0.000 2.908 233 T HA 0.061 4.406 4.350 -0.008 0.000 0.301 233 T C 0.056 174.815 174.700 0.099 0.000 1.019 233 T CA 0.242 62.383 62.100 0.069 0.000 1.152 233 T CB 0.081 68.995 68.868 0.075 0.000 0.966 233 T HN 0.441 nan 8.240 nan 0.000 0.540 234 R N 3.296 123.896 120.500 0.166 0.000 2.686 234 R HA 0.554 4.890 4.340 -0.008 0.000 0.283 234 R C -3.296 173.109 176.300 0.174 0.000 0.978 234 R CA -2.445 53.745 56.100 0.150 0.000 0.897 234 R CB 1.630 31.969 30.300 0.066 0.000 1.192 234 R HN 0.269 nan 8.270 nan 0.000 0.457 235 P HA 0.104 nan 4.420 nan 0.000 0.280 235 P C -0.049 177.147 177.300 -0.173 0.000 1.244 235 P CA -0.213 62.761 63.100 -0.211 0.000 0.784 235 P CB 1.740 33.356 31.700 -0.140 0.000 0.913 236 A N 3.068 125.733 122.820 -0.259 0.000 2.067 236 A HA 0.301 4.616 4.320 -0.008 0.000 0.217 236 A C 1.688 179.204 177.584 -0.114 0.000 1.156 236 A CA 1.312 53.268 52.037 -0.135 0.000 0.683 236 A CB -1.222 17.698 19.000 -0.133 0.000 0.808 236 A HN 0.694 nan 8.150 nan 0.000 0.455 237 G N 0.068 108.773 108.800 -0.158 0.000 2.194 237 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.236 237 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.236 237 G C 0.251 175.091 174.900 -0.101 0.000 0.987 237 G CA 0.748 45.782 45.100 -0.109 0.000 0.635 237 G HN 0.825 nan 8.290 nan 0.000 0.520 238 D N -0.297 120.032 120.400 -0.118 0.000 2.463 238 D HA 0.330 4.965 4.640 -0.008 0.000 0.224 238 D C 1.294 177.533 176.300 -0.102 0.000 1.174 238 D CA 0.427 54.374 54.000 -0.089 0.000 0.829 238 D CB -0.129 40.631 40.800 -0.066 0.000 0.993 238 D HN 1.127 nan 8.370 nan 0.000 0.497 239 R N -1.423 118.990 120.500 -0.144 0.000 3.205 239 R HA -0.214 4.121 4.340 -0.008 0.000 0.425 239 R C -0.443 175.736 176.300 -0.201 0.000 0.465 239 R CA 1.569 57.591 56.100 -0.130 0.000 1.455 239 R CB -2.819 27.421 30.300 -0.100 0.000 1.999 239 R HN 0.318 nan 8.270 nan 0.000 0.317 240 T N -1.512 112.881 114.554 -0.269 0.000 2.897 240 T HA 0.739 5.084 4.350 -0.008 0.000 0.278 240 T C -0.010 174.256 174.700 -0.723 0.000 0.981 240 T CA -0.476 61.460 62.100 -0.273 0.000 0.973 240 T CB 1.089 69.894 68.868 -0.106 0.000 1.092 240 T HN 0.187 nan 8.240 nan 0.000 0.543 241 F N -0.430 119.235 119.950 -0.476 0.000 2.611 241 F HA 0.601 5.122 4.527 -0.010 0.000 0.324 241 F C 0.291 175.611 175.800 -0.800 0.000 1.061 241 F CA -0.972 56.653 58.000 -0.625 0.000 0.954 241 F CB 2.447 40.994 39.000 -0.755 0.000 1.301 241 F HN 0.579 nan 8.300 nan 0.000 0.482 242 Q N 1.121 120.855 119.800 -0.109 0.000 2.423 242 Q HA 0.633 4.968 4.340 -0.008 0.000 0.278 242 Q C -1.434 174.794 176.000 0.380 0.000 1.097 242 Q CA -1.272 54.669 55.803 0.229 0.000 0.809 242 Q CB 3.805 32.691 28.738 0.245 0.000 1.391 242 Q HN 0.526 nan 8.270 nan 0.000 0.428 243 K N 1.434 122.117 120.400 0.471 0.000 2.568 243 K HA 0.526 4.841 4.320 -0.008 0.000 0.273 243 K C -1.961 174.745 176.600 0.176 0.000 0.951 243 K CA -0.620 55.794 56.287 0.213 0.000 0.854 243 K CB 2.009 34.639 32.500 0.217 0.000 1.424 243 K HN 0.757 nan 8.250 nan 0.000 0.427 244 W N 0.703 121.929 121.300 -0.123 0.000 3.083 244 W HA 0.810 5.465 4.660 -0.009 0.000 0.333 244 W C -1.955 174.457 176.519 -0.178 0.000 1.217 244 W CA -1.117 56.045 57.345 -0.304 0.000 1.170 244 W CB 1.353 30.309 29.460 -0.839 0.000 1.437 244 W HN 0.677 nan 8.180 nan 0.000 0.557 245 A N 1.484 124.526 122.820 0.369 0.000 2.374 245 A HA 0.863 5.178 4.320 -0.008 0.000 0.305 245 A C -1.291 176.670 177.584 0.629 0.000 1.053 245 A CA -0.512 51.770 52.037 0.407 0.000 0.726 245 A CB 1.245 20.388 19.000 0.238 0.000 1.229 245 A HN 1.266 nan 8.150 nan 0.000 0.431 246 A N 1.420 124.544 122.820 0.506 0.000 2.401 246 A HA 0.864 5.179 4.320 -0.008 0.000 0.310 246 A C -0.464 177.086 177.584 -0.057 0.000 1.075 246 A CA -0.315 51.835 52.037 0.188 0.000 0.746 246 A CB 1.465 20.481 19.000 0.027 0.000 1.277 246 A HN 2.088 nan 8.150 nan 0.000 0.425 247 V N -0.652 118.999 119.914 -0.438 0.000 2.962 247 V HA 0.801 4.916 4.120 -0.008 0.000 0.313 247 V C -0.468 175.346 176.094 -0.467 0.000 1.099 247 V CA -0.901 61.122 62.300 -0.462 0.000 0.971 247 V CB 1.369 32.790 31.823 -0.670 0.000 1.028 247 V HN 0.662 nan 8.190 nan 0.000 0.430 248 V N 3.139 122.855 119.914 -0.330 0.000 2.407 248 V HA 0.554 4.670 4.120 -0.008 0.000 0.278 248 V C -0.055 175.818 176.094 -0.367 0.000 1.037 248 V CA -0.316 61.797 62.300 -0.312 0.000 0.900 248 V CB 1.387 33.101 31.823 -0.182 0.000 0.983 248 V HN 0.736 nan 8.190 nan 0.000 0.459 249 V N 7.277 126.922 119.914 -0.447 0.000 2.540 249 V HA 0.417 4.532 4.120 -0.008 0.000 0.302 249 V C -2.416 173.551 176.094 -0.212 0.000 1.035 249 V CA -2.241 59.761 62.300 -0.495 0.000 0.873 249 V CB 2.203 33.562 31.823 -0.772 0.000 0.992 249 V HN 0.713 nan 8.190 nan 0.000 0.428 250 P HA 0.111 nan 4.420 nan 0.000 0.268 250 P C -0.105 177.204 177.300 0.015 0.000 1.204 250 P CA 0.202 63.303 63.100 0.002 0.000 0.768 250 P CB 0.401 32.132 31.700 0.051 0.000 0.842 251 S N 2.204 117.923 115.700 0.031 0.000 2.546 251 S HA 0.315 4.780 4.470 -0.008 0.000 0.290 251 S C 1.598 176.245 174.600 0.078 0.000 1.290 251 S CA 1.298 59.530 58.200 0.053 0.000 1.069 251 S CB -0.574 62.659 63.200 0.055 0.000 0.846 251 S HN 0.885 nan 8.310 nan 0.000 0.495 252 G N 3.174 112.035 108.800 0.102 0.000 2.241 252 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.244 252 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.244 252 G C 0.352 175.329 174.900 0.128 0.000 0.998 252 G CA 0.239 45.404 45.100 0.109 0.000 0.621 252 G HN 0.688 nan 8.290 nan 0.000 0.519 253 E N 0.369 120.654 120.200 0.142 0.000 2.444 253 E HA 0.233 4.578 4.350 -0.008 0.000 0.191 253 E C 1.523 178.303 176.600 0.299 0.000 1.041 253 E CA 0.176 56.696 56.400 0.200 0.000 0.883 253 E CB 0.135 29.973 29.700 0.229 0.000 1.024 253 E HN 0.554 nan 8.360 nan 0.000 0.470 254 E N 0.868 121.216 120.200 0.247 0.000 2.204 254 E HA -0.157 4.188 4.350 -0.008 0.000 0.195 254 E C 1.632 178.457 176.600 0.375 0.000 0.990 254 E CA 0.828 57.398 56.400 0.283 0.000 0.821 254 E CB 0.108 30.015 29.700 0.345 0.000 0.750 254 E HN 0.122 nan 8.360 nan 0.000 0.477 255 Q N -0.231 119.745 119.800 0.293 0.000 2.451 255 Q HA 0.069 4.405 4.340 -0.008 0.000 0.206 255 Q C 1.296 177.423 176.000 0.211 0.000 0.947 255 Q CA 0.405 56.352 55.803 0.239 0.000 0.937 255 Q CB 0.209 29.041 28.738 0.157 0.000 1.025 255 Q HN 0.262 nan 8.270 nan 0.000 0.511 256 R N -0.601 120.027 120.500 0.215 0.000 2.323 256 R HA 0.022 4.357 4.340 -0.008 0.000 0.198 256 R C -0.223 176.047 176.300 -0.050 0.000 0.988 256 R CA 0.278 56.410 56.100 0.053 0.000 1.041 256 R CB 0.267 30.547 30.300 -0.034 0.000 0.926 256 R HN 0.098 nan 8.270 nan 0.000 0.476 257 Y N 0.039 120.450 120.300 0.186 0.000 2.341 257 Y HA 0.218 4.764 4.550 -0.008 0.000 0.338 257 Y C 0.186 176.348 175.900 0.437 0.000 0.965 257 Y CA -0.794 57.477 58.100 0.285 0.000 1.108 257 Y CB 1.962 40.500 38.460 0.131 0.000 1.180 257 Y HN -0.129 nan 8.280 nan 0.000 0.458 258 T N -0.442 114.455 114.554 0.573 0.000 2.861 258 T HA 0.430 4.775 4.350 -0.008 0.000 0.287 258 T C -0.891 173.849 174.700 0.067 0.000 1.003 258 T CA -0.812 61.464 62.100 0.293 0.000 0.977 258 T CB 1.110 70.053 68.868 0.124 0.000 0.996 258 T HN 0.712 nan 8.240 nan 0.000 0.448 259 c N 4.375 122.685 118.600 -0.484 0.000 2.330 259 c HA 0.549 5.114 4.570 -0.008 0.000 0.344 259 c C -0.297 173.412 174.090 -0.634 0.000 1.273 259 c CA -0.343 55.453 56.329 -0.888 0.000 1.879 259 c CB -0.941 40.872 42.510 -1.162 0.000 2.376 259 c HN 0.978 nan 8.230 nan 0.000 0.534 260 H N 4.447 123.347 119.070 -0.284 0.000 2.505 260 H HA 0.494 5.045 4.556 -0.009 0.000 0.338 260 H C -0.827 174.411 175.328 -0.150 0.000 1.057 260 H CA -0.287 55.669 56.048 -0.152 0.000 1.202 260 H CB 1.789 31.495 29.762 -0.093 0.000 1.466 260 H HN 0.500 nan 8.280 nan 0.000 0.499 261 V N 4.292 124.179 119.914 -0.046 0.000 2.409 261 V HA 0.225 4.340 4.120 -0.008 0.000 0.291 261 V C -0.241 175.838 176.094 -0.024 0.000 1.020 261 V CA -0.794 61.470 62.300 -0.060 0.000 0.848 261 V CB 1.859 33.631 31.823 -0.085 0.000 0.990 261 V HN 0.717 nan 8.190 nan 0.000 0.430 262 Q N 4.158 123.940 119.800 -0.029 0.000 2.333 262 Q HA 0.561 4.896 4.340 -0.008 0.000 0.268 262 Q C -0.981 175.021 176.000 0.003 0.000 1.007 262 Q CA -0.474 55.321 55.803 -0.014 0.000 0.810 262 Q CB 2.399 31.121 28.738 -0.026 0.000 1.264 262 Q HN 0.825 nan 8.270 nan 0.000 0.452 263 H N 1.439 120.455 119.070 -0.090 0.000 2.961 263 H HA 0.065 4.616 4.556 -0.009 0.000 0.371 263 H C 0.182 175.484 175.328 -0.043 0.000 1.190 263 H CA -0.288 55.702 56.048 -0.097 0.000 1.138 263 H CB 1.918 31.600 29.762 -0.134 0.000 1.816 263 H HN 0.897 nan 8.280 nan 0.000 0.551 264 E N 1.835 121.721 120.200 -0.522 0.000 2.204 264 E HA -0.070 4.275 4.350 -0.008 0.000 0.195 264 E C 1.263 177.828 176.600 -0.058 0.000 0.990 264 E CA 1.206 57.447 56.400 -0.266 0.000 0.821 264 E CB -0.173 29.351 29.700 -0.294 0.000 0.750 264 E HN 0.670 nan 8.360 nan 0.000 0.477 265 G N 1.052 109.942 108.800 0.150 0.000 2.744 265 G HA2 0.066 4.021 3.960 -0.008 0.000 0.211 265 G HA3 0.066 4.021 3.960 -0.008 0.000 0.211 265 G C 0.519 175.537 174.900 0.196 0.000 1.143 265 G CA -0.131 45.140 45.100 0.284 0.000 0.788 265 G HN 0.097 nan 8.290 nan 0.000 0.534 266 L N 1.185 122.505 121.223 0.161 0.000 2.295 266 L HA 0.296 4.631 4.340 -0.008 0.000 0.285 266 L C -0.852 176.049 176.870 0.052 0.000 1.035 266 L CA -1.891 53.004 54.840 0.093 0.000 0.806 266 L CB 2.121 44.228 42.059 0.080 0.000 1.214 266 L HN -0.067 nan 8.230 nan 0.000 0.426 267 P HA -0.066 nan 4.420 nan 0.000 0.216 267 P C -0.165 177.148 177.300 0.020 0.000 1.153 267 P CA 1.179 64.296 63.100 0.028 0.000 0.844 267 P CB 0.443 32.160 31.700 0.028 0.000 0.787 268 K N -0.318 120.095 120.400 0.022 0.000 2.371 268 K HA 0.484 4.799 4.320 -0.008 0.000 0.251 268 K C -2.687 173.925 176.600 0.020 0.000 0.934 268 K CA -2.537 53.761 56.287 0.018 0.000 0.798 268 K CB 1.470 33.981 32.500 0.017 0.000 1.204 268 K HN -0.176 nan 8.250 nan 0.000 0.427 269 P HA -0.045 nan 4.420 nan 0.000 0.267 269 P C -0.819 176.492 177.300 0.018 0.000 1.195 269 P CA 0.205 63.319 63.100 0.022 0.000 0.773 269 P CB 0.436 32.158 31.700 0.036 0.000 0.837 270 L N 1.323 122.545 121.223 -0.001 0.000 2.352 270 L HA 0.542 4.877 4.340 -0.008 0.000 0.269 270 L C 0.506 177.325 176.870 -0.084 0.000 1.034 270 L CA -0.365 54.459 54.840 -0.028 0.000 0.806 270 L CB 1.393 43.433 42.059 -0.032 0.000 1.244 270 L HN 0.256 nan 8.230 nan 0.000 0.447 271 T N 2.423 116.905 114.554 -0.121 0.000 2.841 271 T HA 0.685 5.030 4.350 -0.008 0.000 0.285 271 T C -0.672 173.924 174.700 -0.173 0.000 0.991 271 T CA -0.423 61.520 62.100 -0.262 0.000 0.966 271 T CB 1.477 70.227 68.868 -0.196 0.000 0.962 271 T HN 0.122 nan 8.240 nan 0.000 0.438 272 L N 3.162 124.257 121.223 -0.213 0.000 2.323 272 L HA 0.819 5.154 4.340 -0.008 0.000 0.265 272 L C 0.071 176.927 176.870 -0.024 0.000 1.012 272 L CA -0.851 53.937 54.840 -0.087 0.000 0.820 272 L CB 1.932 43.951 42.059 -0.067 0.000 1.334 272 L HN 0.679 nan 8.230 nan 0.000 0.427 273 R N -0.360 120.201 120.500 0.103 0.000 2.764 273 R HA 0.469 4.804 4.340 -0.008 0.000 0.270 273 R C -1.832 174.663 176.300 0.326 0.000 1.014 273 R CA -0.887 55.361 56.100 0.248 0.000 0.904 273 R CB 0.916 31.330 30.300 0.191 0.000 1.236 273 R HN 0.475 nan 8.270 nan 0.000 0.466 274 W N 2.347 123.775 121.300 0.213 0.000 2.253 274 W HA 0.219 4.876 4.660 -0.006 0.000 0.322 274 W C -0.842 175.728 176.519 0.084 0.000 1.342 274 W CA -0.193 57.246 57.345 0.157 0.000 1.218 274 W CB 0.851 30.403 29.460 0.154 0.000 1.205 274 W HN 0.615 nan 8.180 nan 0.000 0.551 275 E N 7.488 127.397 120.200 -0.486 0.000 2.183 275 E HA 0.203 4.548 4.350 -0.008 0.000 0.250 275 E C -1.786 174.246 176.600 -0.946 0.000 0.901 275 E CA -1.704 54.350 56.400 -0.576 0.000 0.741 275 E CB 0.556 30.117 29.700 -0.232 0.000 1.182 275 E HN 0.241 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.462 63.100 -1.064 0.000 0.800 276 P CB 0.000 31.126 31.700 -0.957 0.000 0.726