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 1ugq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TENILRKSDE EIQKEITARV KALESMLIEQ GILTTSMIDR MAEIYENEVG DATA SEQUENCE PHLGAKVVVK AWTDPEFKKR LLADGTEACK ELGIGGLQGE DMMWVENTDE DATA SEQUENCE VHHVVVcTLC ScYPWPVLGL PPNWFKEPQY RSRVVREPRQ LLKEEFGFEV DATA SEQUENCE PPSKEIKVWD SSSEMRFVVL PQRPAGTDGW SEEELATLVT RESMIGVEPA DATA SEQUENCE KAV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.011 0.000 1.109 2 T CA 0.000 62.108 62.100 0.013 0.000 1.349 2 T CB 0.000 68.876 68.868 0.014 0.000 0.612 3 E N 1.485 121.690 120.200 0.009 0.000 2.384 3 E HA 0.289 4.639 4.350 0.000 0.000 0.266 3 E C -0.623 175.982 176.600 0.008 0.000 1.012 3 E CA -0.221 56.183 56.400 0.008 0.000 0.901 3 E CB 0.419 30.123 29.700 0.006 0.000 0.967 3 E HN 0.461 nan 8.360 nan 0.000 0.435 4 N N 4.556 123.261 118.700 0.007 0.000 2.533 4 N HA 0.084 4.824 4.740 0.000 0.000 0.289 4 N C 0.317 175.830 175.510 0.006 0.000 1.103 4 N CA -0.525 52.530 53.050 0.007 0.000 0.877 4 N CB 0.906 39.398 38.487 0.008 0.000 1.419 4 N HN 0.649 nan 8.380 nan 0.000 0.517 5 I N 0.824 121.397 120.570 0.005 0.000 3.083 5 I HA -0.028 4.143 4.170 0.000 0.000 0.273 5 I C 0.512 176.632 176.117 0.005 0.000 1.297 5 I CA 0.901 62.204 61.300 0.005 0.000 1.452 5 I CB -0.003 37.999 38.000 0.004 0.000 1.078 5 I HN 0.359 nan 8.210 nan 0.000 0.484 6 L N 0.381 121.607 121.223 0.005 0.000 2.477 6 L HA 0.238 4.578 4.340 0.000 0.000 0.220 6 L C 1.488 178.361 176.870 0.005 0.000 1.106 6 L CA 0.003 54.846 54.840 0.005 0.000 0.851 6 L CB -0.358 41.704 42.059 0.005 0.000 0.994 6 L HN 0.169 nan 8.230 nan 0.000 0.462 7 R N 1.895 122.399 120.500 0.006 0.000 2.340 7 R HA 0.188 4.529 4.340 0.000 0.000 0.300 7 R C 0.005 176.309 176.300 0.006 0.000 1.069 7 R CA -0.279 55.825 56.100 0.007 0.000 0.984 7 R CB 0.775 31.080 30.300 0.008 0.000 1.003 7 R HN 0.044 nan 8.270 nan 0.000 0.459 8 K N 1.140 121.544 120.400 0.006 0.000 2.156 8 K HA 0.028 4.348 4.320 0.000 0.000 0.242 8 K C 0.278 176.881 176.600 0.006 0.000 1.033 8 K CA -0.011 56.279 56.287 0.005 0.000 0.878 8 K CB 0.439 32.942 32.500 0.005 0.000 1.057 8 K HN 0.715 nan 8.250 nan 0.000 0.505 9 S N 0.219 115.922 115.700 0.005 0.000 2.593 9 S HA 0.019 4.490 4.470 0.000 0.000 0.269 9 S C 0.394 174.998 174.600 0.006 0.000 1.334 9 S CA -0.585 57.619 58.200 0.006 0.000 1.015 9 S CB 0.828 64.031 63.200 0.005 0.000 0.912 9 S HN 0.458 nan 8.310 nan 0.000 0.541 10 D N 0.851 121.255 120.400 0.007 0.000 2.182 10 D HA -0.125 4.516 4.640 0.000 0.000 0.201 10 D C 1.707 178.010 176.300 0.006 0.000 0.986 10 D CA 1.571 55.575 54.000 0.007 0.000 0.847 10 D CB -0.292 40.513 40.800 0.008 0.000 0.942 10 D HN 0.875 nan 8.370 nan 0.000 0.467 11 E N 0.373 120.576 120.200 0.005 0.000 2.051 11 E HA -0.180 4.170 4.350 0.000 0.000 0.192 11 E C 1.685 178.287 176.600 0.004 0.000 0.991 11 E CA 0.860 57.263 56.400 0.004 0.000 0.799 11 E CB 0.253 29.956 29.700 0.004 0.000 0.748 11 E HN 0.061 nan 8.360 nan 0.000 0.449 12 E N 0.561 120.764 120.200 0.004 0.000 2.106 12 E HA -0.153 4.197 4.350 0.000 0.000 0.192 12 E C 2.207 178.809 176.600 0.004 0.000 0.984 12 E CA 0.704 57.106 56.400 0.004 0.000 0.806 12 E CB -0.214 29.489 29.700 0.004 0.000 0.750 12 E HN 0.442 nan 8.360 nan 0.000 0.458 13 I N 1.201 121.774 120.570 0.005 0.000 2.179 13 I HA -0.297 3.873 4.170 0.000 0.000 0.242 13 I C 2.485 178.605 176.117 0.004 0.000 1.088 13 I CA 1.093 62.397 61.300 0.005 0.000 1.357 13 I CB -0.251 37.753 38.000 0.006 0.000 1.051 13 I HN 0.060 nan 8.210 nan 0.000 0.409 14 Q N 0.673 120.475 119.800 0.004 0.000 2.124 14 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 14 Q C 2.148 178.150 176.000 0.003 0.000 0.977 14 Q CA 1.488 57.293 55.803 0.003 0.000 0.850 14 Q CB -0.388 28.352 28.738 0.003 0.000 0.901 14 Q HN 0.500 nan 8.270 nan 0.000 0.429 15 K N 0.675 121.077 120.400 0.003 0.000 2.097 15 K HA -0.204 4.116 4.320 0.000 0.000 0.205 15 K C 1.910 178.512 176.600 0.002 0.000 1.050 15 K CA 1.442 57.730 56.287 0.002 0.000 0.938 15 K CB 0.106 32.608 32.500 0.003 0.000 0.718 15 K HN -0.035 nan 8.250 nan 0.000 0.442 16 E N 1.112 121.313 120.200 0.003 0.000 2.047 16 E HA -0.122 4.228 4.350 0.000 0.000 0.191 16 E C 1.811 178.413 176.600 0.003 0.000 0.987 16 E CA 1.397 57.799 56.400 0.003 0.000 0.799 16 E CB -0.178 29.524 29.700 0.003 0.000 0.752 16 E HN 0.387 nan 8.360 nan 0.000 0.449 17 I N 0.276 120.848 120.570 0.003 0.000 2.226 17 I HA -0.282 3.888 4.170 0.000 0.000 0.245 17 I C 2.195 178.313 176.117 0.002 0.000 1.100 17 I CA 1.592 62.894 61.300 0.002 0.000 1.374 17 I CB -0.531 37.470 38.000 0.002 0.000 1.057 17 I HN 0.167 nan 8.210 nan 0.000 0.413 18 T N 0.828 115.383 114.554 0.001 0.000 2.720 18 T HA -0.216 4.134 4.350 0.000 0.000 0.268 18 T C 2.023 176.723 174.700 0.001 0.000 1.037 18 T CA 1.628 63.728 62.100 0.001 0.000 1.144 18 T CB -0.326 68.542 68.868 0.001 0.000 0.864 18 T HN 0.507 nan 8.240 nan 0.000 0.444 19 A N 1.670 124.491 122.820 0.002 0.000 1.898 19 A HA -0.081 4.240 4.320 0.000 0.000 0.216 19 A C 2.395 179.980 177.584 0.002 0.000 1.181 19 A CA 1.159 53.197 52.037 0.002 0.000 0.620 19 A CB -0.414 18.587 19.000 0.002 0.000 0.819 19 A HN 0.390 nan 8.150 nan 0.000 0.442 20 R N -0.605 119.897 120.500 0.002 0.000 2.092 20 R HA -0.071 4.269 4.340 0.000 0.000 0.231 20 R C 2.020 178.322 176.300 0.003 0.000 1.119 20 R CA 1.462 57.564 56.100 0.003 0.000 0.970 20 R CB -0.591 29.711 30.300 0.003 0.000 0.864 20 R HN 0.412 nan 8.270 nan 0.000 0.440 21 V N 1.404 121.320 119.914 0.002 0.000 2.358 21 V HA -0.221 3.899 4.120 0.000 0.000 0.246 21 V C 2.377 178.472 176.094 0.002 0.000 1.047 21 V CA 1.633 63.934 62.300 0.002 0.000 1.035 21 V CB -0.408 31.416 31.823 0.001 0.000 0.658 21 V HN 0.277 nan 8.190 nan 0.000 0.452 22 K N 0.172 120.573 120.400 0.002 0.000 2.148 22 K HA -0.123 4.198 4.320 0.000 0.000 0.204 22 K C 2.143 178.744 176.600 0.003 0.000 1.050 22 K CA 1.343 57.631 56.287 0.002 0.000 0.942 22 K CB -0.259 32.242 32.500 0.002 0.000 0.724 22 K HN 0.437 nan 8.250 nan 0.000 0.446 23 A N 1.046 123.867 122.820 0.003 0.000 1.855 23 A HA -0.133 4.188 4.320 0.000 0.000 0.215 23 A C 2.007 179.593 177.584 0.003 0.000 1.191 23 A CA 1.227 53.266 52.037 0.003 0.000 0.613 23 A CB -0.664 18.337 19.000 0.003 0.000 0.829 23 A HN 0.356 nan 8.150 nan 0.000 0.442 24 L N 0.346 121.571 121.223 0.004 0.000 2.042 24 L HA -0.173 4.167 4.340 0.000 0.000 0.210 24 L C 2.298 179.171 176.870 0.005 0.000 1.076 24 L CA 2.745 57.588 54.840 0.004 0.000 0.749 24 L CB -0.678 41.384 42.059 0.005 0.000 0.893 24 L HN 0.639 nan 8.230 nan 0.000 0.432 25 E N -0.787 119.415 120.200 0.004 0.000 2.085 25 E HA -0.253 4.097 4.350 0.000 0.000 0.194 25 E C 2.167 178.770 176.600 0.005 0.000 0.994 25 E CA 1.563 57.965 56.400 0.005 0.000 0.801 25 E CB -0.171 29.532 29.700 0.004 0.000 0.743 25 E HN 0.728 nan 8.360 nan 0.000 0.453 26 S N 0.142 115.844 115.700 0.004 0.000 2.382 26 S HA -0.194 4.276 4.470 0.000 0.000 0.228 26 S C 2.068 176.670 174.600 0.004 0.000 1.027 26 S CA 1.424 59.627 58.200 0.004 0.000 0.991 26 S CB -0.344 62.858 63.200 0.003 0.000 0.823 26 S HN 0.279 nan 8.310 nan 0.000 0.469 27 M N 0.948 120.550 119.600 0.004 0.000 2.123 27 M HA 0.122 4.602 4.480 0.000 0.000 0.263 27 M C 2.240 178.543 176.300 0.005 0.000 1.069 27 M CA 1.244 56.547 55.300 0.005 0.000 1.133 27 M CB -0.590 32.012 32.600 0.004 0.000 1.356 27 M HN 0.277 nan 8.290 nan 0.000 0.415 28 L N -0.056 121.171 121.223 0.006 0.000 2.131 28 L HA -0.198 4.142 4.340 0.000 0.000 0.210 28 L C 2.354 179.228 176.870 0.007 0.000 1.092 28 L CA 1.160 56.004 54.840 0.007 0.000 0.759 28 L CB -0.691 41.372 42.059 0.008 0.000 0.903 28 L HN 0.334 nan 8.230 nan 0.000 0.435 29 I N -0.109 120.465 120.570 0.006 0.000 2.202 29 I HA -0.263 3.908 4.170 0.000 0.000 0.242 29 I C 2.422 178.543 176.117 0.006 0.000 1.091 29 I CA 1.342 62.646 61.300 0.006 0.000 1.368 29 I CB -0.210 37.793 38.000 0.005 0.000 1.058 29 I HN 0.289 nan 8.210 nan 0.000 0.410 30 E N 0.328 120.531 120.200 0.005 0.000 2.204 30 E HA -0.257 4.093 4.350 0.000 0.000 0.195 30 E C 2.028 178.630 176.600 0.005 0.000 0.990 30 E CA 0.871 57.273 56.400 0.005 0.000 0.821 30 E CB -0.063 29.640 29.700 0.004 0.000 0.750 30 E HN 0.572 nan 8.360 nan 0.000 0.477 31 Q N -0.705 119.098 119.800 0.005 0.000 2.435 31 Q HA -0.006 4.334 4.340 0.000 0.000 0.207 31 Q C 1.077 177.081 176.000 0.006 0.000 0.956 31 Q CA 0.554 56.360 55.803 0.006 0.000 0.917 31 Q CB 0.471 29.212 28.738 0.006 0.000 0.997 31 Q HN 0.412 nan 8.270 nan 0.000 0.497 32 G N 1.579 110.383 108.800 0.006 0.000 2.136 32 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 32 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 32 G C 0.609 175.514 174.900 0.008 0.000 0.989 32 G CA 0.568 45.672 45.100 0.007 0.000 0.682 32 G HN 0.552 nan 8.290 nan 0.000 0.522 33 I N -2.851 117.724 120.570 0.009 0.000 4.057 33 I HA 0.747 4.918 4.170 0.000 0.000 0.334 33 I C 0.309 176.434 176.117 0.012 0.000 1.308 33 I CA -0.326 60.980 61.300 0.011 0.000 1.125 33 I CB 0.533 38.539 38.000 0.011 0.000 1.034 33 I HN 0.138 nan 8.210 nan 0.000 0.401 34 L N 2.021 123.251 121.223 0.011 0.000 2.431 34 L HA 0.725 5.066 4.340 0.000 0.000 0.266 34 L C -0.488 176.388 176.870 0.010 0.000 0.978 34 L CA 0.076 54.924 54.840 0.012 0.000 0.822 34 L CB 2.199 44.265 42.059 0.011 0.000 1.310 34 L HN 0.350 nan 8.230 nan 0.000 0.409 35 T N -1.230 113.331 114.554 0.011 0.000 2.883 35 T HA 0.392 4.742 4.350 0.000 0.000 0.296 35 T C 0.876 175.582 174.700 0.009 0.000 1.117 35 T CA 0.099 62.204 62.100 0.009 0.000 1.006 35 T CB 1.327 70.200 68.868 0.009 0.000 1.191 35 T HN 0.740 nan 8.240 nan 0.000 0.508 36 T N -0.692 113.867 114.554 0.007 0.000 2.821 36 T HA -0.125 4.225 4.350 0.000 0.000 0.267 36 T C 2.196 176.901 174.700 0.008 0.000 1.046 36 T CA 1.593 63.697 62.100 0.007 0.000 1.139 36 T CB -1.022 67.849 68.868 0.005 0.000 0.871 36 T HN 0.826 nan 8.240 nan 0.000 0.454 37 S N 1.706 117.411 115.700 0.008 0.000 2.383 37 S HA -0.051 4.420 4.470 0.000 0.000 0.227 37 S C 2.179 176.787 174.600 0.013 0.000 1.026 37 S CA 1.118 59.323 58.200 0.009 0.000 0.981 37 S CB -0.739 62.466 63.200 0.008 0.000 0.818 37 S HN 0.519 nan 8.310 nan 0.000 0.472 38 M N 1.118 120.727 119.600 0.015 0.000 2.132 38 M HA 0.017 4.498 4.480 0.000 0.000 0.263 38 M C 1.989 178.303 176.300 0.024 0.000 1.065 38 M CA 1.552 56.864 55.300 0.021 0.000 1.122 38 M CB -0.336 32.277 32.600 0.021 0.000 1.365 38 M HN 0.335 nan 8.290 nan 0.000 0.411 39 I N 0.407 120.987 120.570 0.018 0.000 2.179 39 I HA -0.327 3.843 4.170 0.000 0.000 0.242 39 I C 1.788 177.915 176.117 0.017 0.000 1.088 39 I CA 1.354 62.664 61.300 0.016 0.000 1.357 39 I CB -0.718 37.288 38.000 0.010 0.000 1.051 39 I HN 0.291 nan 8.210 nan 0.000 0.409 40 D N 0.363 120.770 120.400 0.013 0.000 2.144 40 D HA -0.192 4.448 4.640 0.000 0.000 0.199 40 D C 2.188 178.497 176.300 0.014 0.000 0.984 40 D CA 1.018 55.024 54.000 0.010 0.000 0.834 40 D CB -0.247 40.556 40.800 0.006 0.000 0.955 40 D HN 0.113 nan 8.370 nan 0.000 0.465 41 R N 0.336 120.847 120.500 0.018 0.000 2.066 41 R HA -0.021 4.320 4.340 0.000 0.000 0.232 41 R C 2.079 178.401 176.300 0.036 0.000 1.131 41 R CA 1.023 57.135 56.100 0.019 0.000 0.955 41 R CB -0.496 29.816 30.300 0.020 0.000 0.851 41 R HN 0.041 nan 8.270 nan 0.000 0.432 42 M N -0.083 119.552 119.600 0.058 0.000 2.117 42 M HA -0.035 4.445 4.480 0.000 0.000 0.262 42 M C 2.188 178.567 176.300 0.131 0.000 1.065 42 M CA 1.919 57.286 55.300 0.112 0.000 1.114 42 M CB -1.102 31.553 32.600 0.091 0.000 1.361 42 M HN 0.333 nan 8.290 nan 0.000 0.408 43 A N -0.293 122.566 122.820 0.065 0.000 1.902 43 A HA -0.208 4.112 4.320 0.000 0.000 0.217 43 A C 2.098 179.706 177.584 0.040 0.000 1.181 43 A CA 1.957 54.023 52.037 0.048 0.000 0.623 43 A CB -0.798 18.212 19.000 0.016 0.000 0.818 43 A HN 0.608 nan 8.150 nan 0.000 0.443 44 E N -0.021 120.190 120.200 0.018 0.000 2.058 44 E HA -0.202 4.149 4.350 0.000 0.000 0.194 44 E C 1.879 178.455 176.600 -0.040 0.000 0.997 44 E CA 1.494 57.889 56.400 -0.009 0.000 0.801 44 E CB -0.272 29.421 29.700 -0.012 0.000 0.746 44 E HN 0.661 nan 8.360 nan 0.000 0.450 45 I N -0.118 120.412 120.570 -0.067 0.000 2.163 45 I HA -0.280 3.890 4.170 0.000 0.000 0.243 45 I C 1.647 177.545 176.117 -0.366 0.000 1.085 45 I CA 1.306 62.470 61.300 -0.226 0.000 1.347 45 I CB -0.250 37.560 38.000 -0.317 0.000 1.044 45 I HN 0.213 nan 8.210 nan 0.000 0.408 46 Y N 0.214 120.473 120.300 -0.068 0.000 2.490 46 Y HA 0.032 4.583 4.550 0.000 0.000 0.281 46 Y C 2.123 177.976 175.900 -0.078 0.000 1.174 46 Y CA 0.242 58.282 58.100 -0.101 0.000 1.295 46 Y CB -0.062 38.275 38.460 -0.206 0.000 1.062 46 Y HN 0.181 nan 8.280 nan 0.000 0.522 47 E N -0.635 119.580 120.200 0.025 0.000 2.389 47 E HA 0.035 4.385 4.350 0.000 0.000 0.199 47 E C 0.814 177.407 176.600 -0.013 0.000 0.978 47 E CA 0.345 56.749 56.400 0.008 0.000 0.912 47 E CB 0.299 29.999 29.700 0.001 0.000 0.907 47 E HN 0.473 nan 8.360 nan 0.000 0.494 48 N N -0.317 118.364 118.700 -0.032 0.000 2.218 48 N HA 0.062 4.802 4.740 0.000 0.000 0.224 48 N C 0.995 176.481 175.510 -0.039 0.000 1.248 48 N CA 0.223 53.248 53.050 -0.042 0.000 0.875 48 N CB 0.718 39.180 38.487 -0.042 0.000 1.165 48 N HN 0.055 nan 8.380 nan 0.000 0.485 49 E N 0.590 120.758 120.200 -0.053 0.000 2.152 49 E HA 0.178 4.528 4.350 0.000 0.000 0.195 49 E C -0.019 176.594 176.600 0.023 0.000 0.934 49 E CA 0.389 56.770 56.400 -0.032 0.000 0.869 49 E CB 0.969 30.609 29.700 -0.101 0.000 0.842 49 E HN -0.126 nan 8.360 nan 0.000 0.472 50 V N 1.494 121.341 119.914 -0.111 0.000 2.350 50 V HA 0.599 4.719 4.120 0.000 0.000 0.276 50 V C 0.244 176.371 176.094 0.055 0.000 1.028 50 V CA -0.256 61.991 62.300 -0.088 0.000 0.860 50 V CB 0.971 32.622 31.823 -0.287 0.000 0.990 50 V HN 0.305 nan 8.190 nan 0.000 0.453 51 G N 5.074 113.932 108.800 0.096 0.000 2.663 51 G HA2 0.547 4.507 3.960 0.000 0.000 0.299 51 G HA3 0.547 4.507 3.960 0.000 0.000 0.299 51 G C -2.514 172.429 174.900 0.071 0.000 1.372 51 G CA -0.647 44.555 45.100 0.170 0.000 0.781 51 G HN 0.351 nan 8.290 nan 0.000 0.491 52 P HA -0.122 nan 4.420 nan 0.000 0.228 52 P C 1.106 178.436 177.300 0.049 0.000 1.151 52 P CA 1.146 64.282 63.100 0.059 0.000 0.770 52 P CB -0.188 31.561 31.700 0.083 0.000 0.786 53 H N -0.504 118.576 119.070 0.016 0.000 2.491 53 H HA 0.045 4.601 4.556 0.000 0.000 0.290 53 H C 1.815 177.145 175.328 0.003 0.000 1.050 53 H CA 0.481 56.533 56.048 0.007 0.000 1.309 53 H CB -1.197 28.566 29.762 0.002 0.000 1.392 53 H HN 0.161 nan 8.280 nan 0.000 0.554 54 L N 0.580 121.459 121.223 -0.573 0.000 2.044 54 L HA 0.028 4.368 4.340 0.000 0.000 0.205 54 L C 3.050 179.848 176.870 -0.119 0.000 1.075 54 L CA 1.036 55.655 54.840 -0.370 0.000 0.747 54 L CB -0.724 41.120 42.059 -0.359 0.000 0.903 54 L HN 0.381 nan 8.230 nan 0.000 0.435 55 G N -0.181 108.590 108.800 -0.048 0.000 2.422 55 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 55 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 55 G C 1.774 176.711 174.900 0.062 0.000 1.146 55 G CA 0.816 45.974 45.100 0.097 0.000 0.769 55 G HN 0.451 nan 8.290 nan 0.000 0.547 56 A N 0.810 123.623 122.820 -0.011 0.000 1.933 56 A HA -0.005 4.315 4.320 0.000 0.000 0.218 56 A C 2.297 179.819 177.584 -0.104 0.000 1.175 56 A CA 1.917 53.920 52.037 -0.058 0.000 0.628 56 A CB -0.313 18.681 19.000 -0.010 0.000 0.814 56 A HN 0.397 nan 8.150 nan 0.000 0.444 57 K N -0.470 119.881 120.400 -0.081 0.000 2.097 57 K HA -0.047 4.273 4.320 0.000 0.000 0.205 57 K C 1.842 178.345 176.600 -0.162 0.000 1.050 57 K CA 1.320 57.542 56.287 -0.107 0.000 0.938 57 K CB -0.297 32.147 32.500 -0.094 0.000 0.718 57 K HN 0.323 nan 8.250 nan 0.000 0.442 58 V N 0.921 120.751 119.914 -0.140 0.000 2.307 58 V HA -0.222 3.898 4.120 0.000 0.000 0.245 58 V C 2.269 178.232 176.094 -0.218 0.000 1.045 58 V CA 1.449 63.644 62.300 -0.175 0.000 1.024 58 V CB -0.365 31.297 31.823 -0.267 0.000 0.651 58 V HN 0.065 nan 8.190 nan 0.000 0.449 59 V N 0.938 120.692 119.914 -0.267 0.000 2.252 59 V HA -0.250 3.870 4.120 0.000 0.000 0.249 59 V C 2.616 178.335 176.094 -0.625 0.000 1.056 59 V CA 2.399 64.420 62.300 -0.465 0.000 1.022 59 V CB -0.775 30.718 31.823 -0.550 0.000 0.641 59 V HN 0.579 nan 8.190 nan 0.000 0.445 60 V N -1.207 118.435 119.914 -0.453 0.000 2.594 60 V HA -0.234 3.886 4.120 0.000 0.000 0.253 60 V C 2.276 178.346 176.094 -0.040 0.000 1.069 60 V CA 2.393 64.573 62.300 -0.200 0.000 1.082 60 V CB -0.846 30.944 31.823 -0.055 0.000 0.680 60 V HN 0.559 nan 8.190 nan 0.000 0.469 61 K N 0.875 121.197 120.400 -0.130 0.000 2.062 61 K HA 0.029 4.349 4.320 0.000 0.000 0.205 61 K C 2.243 178.888 176.600 0.076 0.000 1.051 61 K CA 1.359 57.546 56.287 -0.165 0.000 0.941 61 K CB -0.410 31.732 32.500 -0.596 0.000 0.719 61 K HN 0.554 nan 8.250 nan 0.000 0.440 62 A N 0.450 123.386 122.820 0.193 0.000 1.930 62 A HA -0.140 4.180 4.320 0.000 0.000 0.217 62 A C 1.639 179.384 177.584 0.269 0.000 1.175 62 A CA 0.984 53.178 52.037 0.261 0.000 0.627 62 A CB -0.770 18.265 19.000 0.058 0.000 0.815 62 A HN 0.482 nan 8.150 nan 0.000 0.443 63 W N 0.729 122.066 121.300 0.061 0.000 2.402 63 W HA -0.046 4.615 4.660 0.000 0.000 0.286 63 W C 2.190 178.729 176.519 0.032 0.000 1.221 63 W CA 1.819 59.187 57.345 0.038 0.000 1.257 63 W CB -0.941 28.538 29.460 0.031 0.000 1.120 63 W HN 0.527 nan 8.180 nan 0.000 0.551 64 T N -3.835 110.876 114.554 0.262 0.000 3.085 64 T HA 0.099 4.450 4.350 0.000 0.000 0.264 64 T C -0.180 174.585 174.700 0.108 0.000 1.019 64 T CA -0.007 62.186 62.100 0.156 0.000 0.910 64 T CB 0.328 69.274 68.868 0.130 0.000 1.059 64 T HN -0.191 nan 8.240 nan 0.000 0.542 65 D N 1.233 121.712 120.400 0.131 0.000 2.330 65 D HA 0.340 4.980 4.640 0.000 0.000 0.249 65 D C -2.350 174.035 176.300 0.142 0.000 1.306 65 D CA -2.075 51.997 54.000 0.120 0.000 0.956 65 D CB 2.165 43.032 40.800 0.113 0.000 1.261 65 D HN -0.135 nan 8.370 nan 0.000 0.544 66 P HA -0.154 nan 4.420 nan 0.000 0.216 66 P C 1.187 178.517 177.300 0.051 0.000 1.154 66 P CA 1.032 64.173 63.100 0.069 0.000 0.865 66 P CB 0.565 32.294 31.700 0.049 0.000 0.789 67 E N -1.518 118.718 120.200 0.060 0.000 2.072 67 E HA -0.158 4.192 4.350 0.000 0.000 0.191 67 E C 1.877 178.500 176.600 0.039 0.000 0.985 67 E CA 0.915 57.340 56.400 0.041 0.000 0.801 67 E CB -1.037 28.692 29.700 0.048 0.000 0.750 67 E HN 0.284 nan 8.360 nan 0.000 0.452 68 F N 2.284 122.207 119.950 -0.045 0.000 2.134 68 F HA -0.165 4.362 4.527 0.000 0.000 0.299 68 F C 2.321 178.061 175.800 -0.099 0.000 1.097 68 F CA 1.622 59.576 58.000 -0.077 0.000 1.264 68 F CB -0.066 38.882 39.000 -0.087 0.000 1.001 68 F HN -0.107 nan 8.300 nan 0.000 0.479 69 K N 0.547 120.867 120.400 -0.134 0.000 2.063 69 K HA -0.222 4.098 4.320 0.000 0.000 0.208 69 K C 2.101 178.555 176.600 -0.243 0.000 1.048 69 K CA 1.798 57.958 56.287 -0.212 0.000 0.928 69 K CB -0.124 32.368 32.500 -0.013 0.000 0.713 69 K HN 0.271 nan 8.250 nan 0.000 0.442 70 K N 0.068 120.376 120.400 -0.153 0.000 2.057 70 K HA -0.113 4.207 4.320 0.000 0.000 0.207 70 K C 2.280 178.771 176.600 -0.181 0.000 1.049 70 K CA 1.379 57.593 56.287 -0.122 0.000 0.931 70 K CB -0.072 32.390 32.500 -0.064 0.000 0.714 70 K HN 0.157 nan 8.250 nan 0.000 0.440 71 R N 0.617 120.968 120.500 -0.249 0.000 2.075 71 R HA -0.107 4.233 4.340 0.000 0.000 0.232 71 R C 2.390 178.459 176.300 -0.385 0.000 1.126 71 R CA 0.936 56.873 56.100 -0.271 0.000 0.963 71 R CB -0.492 29.657 30.300 -0.251 0.000 0.858 71 R HN 0.113 nan 8.270 nan 0.000 0.435 72 L N 1.290 122.124 121.223 -0.649 0.000 2.042 72 L HA -0.142 4.199 4.340 0.000 0.000 0.210 72 L C 1.939 178.588 176.870 -0.368 0.000 1.076 72 L CA 1.699 56.120 54.840 -0.699 0.000 0.749 72 L CB -0.300 41.159 42.059 -1.000 0.000 0.893 72 L HN 0.118 nan 8.230 nan 0.000 0.432 73 L N -1.027 120.044 121.223 -0.253 0.000 2.313 73 L HA -0.026 4.314 4.340 0.000 0.000 0.214 73 L C 2.514 179.339 176.870 -0.076 0.000 1.119 73 L CA 0.692 55.465 54.840 -0.111 0.000 0.809 73 L CB -0.786 41.228 42.059 -0.075 0.000 0.933 73 L HN 0.355 nan 8.230 nan 0.000 0.449 74 A N -1.181 121.578 122.820 -0.102 0.000 1.874 74 A HA -0.097 4.223 4.320 0.000 0.000 0.214 74 A C 0.871 178.423 177.584 -0.052 0.000 1.189 74 A CA 1.069 53.067 52.037 -0.064 0.000 0.615 74 A CB 0.075 19.033 19.000 -0.070 0.000 0.830 74 A HN 0.306 nan 8.150 nan 0.000 0.443 75 D N -1.917 118.434 120.400 -0.082 0.000 2.323 75 D HA 0.343 4.983 4.640 0.000 0.000 0.242 75 D C 0.985 177.239 176.300 -0.076 0.000 1.347 75 D CA 0.381 54.348 54.000 -0.055 0.000 0.988 75 D CB 0.868 41.639 40.800 -0.048 0.000 1.314 75 D HN 0.070 nan 8.370 nan 0.000 0.564 76 G N 1.961 110.752 108.800 -0.014 0.000 2.446 76 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 76 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 76 G C 1.322 176.235 174.900 0.022 0.000 1.168 76 G CA 1.559 46.681 45.100 0.037 0.000 0.771 76 G HN 0.505 nan 8.290 nan 0.000 0.551 77 T N 0.951 115.522 114.554 0.029 0.000 2.652 77 T HA -0.083 4.267 4.350 0.000 0.000 0.267 77 T C 2.299 176.997 174.700 -0.002 0.000 1.039 77 T CA 1.502 63.613 62.100 0.018 0.000 1.153 77 T CB -0.166 68.702 68.868 -0.000 0.000 0.863 77 T HN 0.208 nan 8.240 nan 0.000 0.428 78 E N 1.205 121.392 120.200 -0.021 0.000 2.077 78 E HA -0.032 4.318 4.350 0.000 0.000 0.193 78 E C 2.536 179.123 176.600 -0.023 0.000 0.989 78 E CA 1.172 57.559 56.400 -0.021 0.000 0.800 78 E CB -0.662 29.021 29.700 -0.028 0.000 0.746 78 E HN 0.514 nan 8.360 nan 0.000 0.452 79 A N 0.845 123.620 122.820 -0.075 0.000 1.877 79 A HA -0.197 4.123 4.320 0.000 0.000 0.216 79 A C 2.624 180.244 177.584 0.061 0.000 1.186 79 A CA 1.561 53.544 52.037 -0.091 0.000 0.620 79 A CB -0.988 17.762 19.000 -0.417 0.000 0.822 79 A HN 0.367 nan 8.150 nan 0.000 0.443 80 C N -0.526 118.773 119.300 -0.002 0.000 2.419 80 C HA -0.048 4.412 4.460 0.000 0.000 0.281 80 C C 2.570 177.584 174.990 0.041 0.000 1.336 80 C CA 1.160 60.204 59.018 0.044 0.000 1.770 80 C CB -1.154 26.620 27.740 0.058 0.000 1.929 80 C HN 0.583 nan 8.230 nan 0.000 0.509 81 K N 0.706 121.124 120.400 0.030 0.000 2.283 81 K HA -0.125 4.195 4.320 0.000 0.000 0.202 81 K C 1.753 178.363 176.600 0.017 0.000 1.048 81 K CA 0.936 57.234 56.287 0.018 0.000 0.948 81 K CB -0.160 32.347 32.500 0.012 0.000 0.742 81 K HN 0.616 nan 8.250 nan 0.000 0.458 82 E N 0.501 120.727 120.200 0.042 0.000 2.265 82 E HA -0.127 4.224 4.350 0.000 0.000 0.196 82 E C 1.118 177.703 176.600 -0.025 0.000 0.996 82 E CA 0.741 57.159 56.400 0.030 0.000 0.832 82 E CB 0.105 29.867 29.700 0.103 0.000 0.756 82 E HN 0.288 nan 8.360 nan 0.000 0.491 83 L N -0.618 120.584 121.223 -0.034 0.000 2.769 83 L HA 0.270 4.610 4.340 0.000 0.000 0.240 83 L C 1.031 177.874 176.870 -0.047 0.000 1.163 83 L CA 0.052 54.847 54.840 -0.075 0.000 0.962 83 L CB 0.449 42.437 42.059 -0.118 0.000 1.258 83 L HN 0.178 nan 8.230 nan 0.000 0.513 84 G N 1.383 110.167 108.800 -0.025 0.000 2.160 84 G HA2 -0.285 3.675 3.960 0.000 0.000 0.251 84 G HA3 -0.285 3.675 3.960 0.000 0.000 0.251 84 G C 0.082 174.973 174.900 -0.016 0.000 1.008 84 G CA 0.036 45.125 45.100 -0.019 0.000 0.724 84 G HN 0.345 nan 8.290 nan 0.000 0.514 85 I N 0.568 121.132 120.570 -0.010 0.000 2.354 85 I HA 0.686 4.856 4.170 0.000 0.000 0.292 85 I C 0.823 176.953 176.117 0.021 0.000 0.989 85 I CA 0.179 61.478 61.300 -0.001 0.000 1.188 85 I CB 1.602 39.600 38.000 -0.003 0.000 1.342 85 I HN 0.446 nan 8.210 nan 0.000 0.457 86 G N 3.143 111.958 108.800 0.026 0.000 2.324 86 G HA2 0.562 4.522 3.960 0.000 0.000 0.293 86 G HA3 0.562 4.522 3.960 0.000 0.000 0.293 86 G C -0.699 174.227 174.900 0.044 0.000 1.297 86 G CA 0.083 45.204 45.100 0.036 0.000 0.853 86 G HN 1.096 nan 8.290 nan 0.000 0.535 87 G N -1.575 107.250 108.800 0.041 0.000 2.297 87 G HA2 0.427 4.387 3.960 0.000 0.000 0.209 87 G HA3 0.427 4.387 3.960 0.000 0.000 0.209 87 G C -0.618 174.322 174.900 0.066 0.000 1.267 87 G CA 0.086 45.221 45.100 0.058 0.000 1.127 87 G HN 2.079 nan 8.290 nan 0.000 0.498 88 L N 0.929 122.224 121.223 0.121 0.000 2.667 88 L HA 0.295 4.635 4.340 0.000 0.000 0.278 88 L C 1.551 178.432 176.870 0.020 0.000 1.217 88 L CA 1.998 56.907 54.840 0.114 0.000 0.935 88 L CB -0.237 41.993 42.059 0.284 0.000 1.193 88 L HN 0.822 nan 8.230 nan 0.000 0.493 89 Q N 3.054 122.734 119.800 -0.199 0.000 2.452 89 Q HA -0.197 4.143 4.340 0.000 0.000 0.248 89 Q C 0.714 176.562 176.000 -0.253 0.000 0.874 89 Q CA 1.329 56.886 55.803 -0.409 0.000 1.208 89 Q CB -1.919 26.177 28.738 -1.071 0.000 1.569 89 Q HN 1.035 nan 8.270 nan 0.000 0.579 90 G N -1.095 107.633 108.800 -0.120 0.000 4.530 90 G HA2 0.319 4.279 3.960 0.000 0.000 0.284 90 G HA3 0.319 4.279 3.960 0.000 0.000 0.284 90 G C 0.694 175.558 174.900 -0.061 0.000 1.008 90 G CA -0.009 45.040 45.100 -0.085 0.000 0.770 90 G HN 0.143 nan 8.290 nan 0.000 0.424 91 E N 0.656 120.811 120.200 -0.075 0.000 2.153 91 E HA 0.001 4.351 4.350 0.000 0.000 0.194 91 E C -0.138 176.426 176.600 -0.059 0.000 0.988 91 E CA 1.004 57.372 56.400 -0.055 0.000 0.811 91 E CB 0.154 29.818 29.700 -0.059 0.000 0.746 91 E HN 0.464 nan 8.360 nan 0.000 0.466 92 D N -0.345 119.999 120.400 -0.093 0.000 2.469 92 D HA 0.311 4.952 4.640 0.000 0.000 0.251 92 D C -0.819 175.394 176.300 -0.145 0.000 1.173 92 D CA -0.017 53.923 54.000 -0.101 0.000 0.882 92 D CB 1.106 41.838 40.800 -0.114 0.000 1.129 92 D HN -0.114 nan 8.370 nan 0.000 0.549 93 M N 2.260 121.808 119.600 -0.087 0.000 2.393 93 M HA 0.474 4.954 4.480 0.000 0.000 0.316 93 M C -1.020 175.266 176.300 -0.023 0.000 1.087 93 M CA -0.666 54.575 55.300 -0.097 0.000 0.937 93 M CB 2.518 35.136 32.600 0.029 0.000 1.668 93 M HN 0.251 nan 8.290 nan 0.000 0.438 94 M N 2.765 122.302 119.600 -0.104 0.000 2.142 94 M HA 0.423 4.903 4.480 0.000 0.000 0.299 94 M C -2.155 174.118 176.300 -0.046 0.000 0.960 94 M CA -0.371 54.935 55.300 0.010 0.000 0.920 94 M CB 1.474 34.117 32.600 0.071 0.000 1.541 94 M HN 0.666 nan 8.290 nan 0.000 0.429 95 W N 4.756 125.938 121.300 -0.198 0.000 2.376 95 W HA 0.554 5.215 4.660 0.001 0.000 0.322 95 W C -0.493 175.816 176.519 -0.349 0.000 1.160 95 W CA -0.387 56.808 57.345 -0.250 0.000 1.218 95 W CB 1.280 30.618 29.460 -0.203 0.000 1.205 95 W HN 0.442 nan 8.180 nan 0.000 0.559 96 V N 0.180 119.899 119.914 -0.325 0.000 2.487 96 V HA 0.478 4.598 4.120 0.000 0.000 0.298 96 V C -0.530 175.363 176.094 -0.334 0.000 1.028 96 V CA -1.399 60.540 62.300 -0.602 0.000 0.860 96 V CB 1.503 32.449 31.823 -1.463 0.000 0.991 96 V HN 0.623 nan 8.190 nan 0.000 0.427 97 E N 4.029 124.182 120.200 -0.078 0.000 2.200 97 E HA 0.317 4.667 4.350 0.000 0.000 0.283 97 E C -0.451 176.355 176.600 0.344 0.000 1.015 97 E CA -0.699 55.793 56.400 0.154 0.000 0.819 97 E CB 0.832 30.615 29.700 0.138 0.000 1.081 97 E HN 0.819 nan 8.360 nan 0.000 0.397 98 N N 2.549 121.438 118.700 0.315 0.000 2.508 98 N HA 0.159 4.899 4.740 0.000 0.000 0.264 98 N C -0.229 175.395 175.510 0.189 0.000 1.216 98 N CA 0.216 53.418 53.050 0.254 0.000 0.943 98 N CB 1.521 40.156 38.487 0.246 0.000 1.113 98 N HN 0.669 nan 8.380 nan 0.000 0.447 99 T N -2.893 111.744 114.554 0.140 0.000 2.654 99 T HA 0.335 4.686 4.350 0.000 0.000 0.289 99 T C 0.230 174.983 174.700 0.088 0.000 1.062 99 T CA -0.654 61.509 62.100 0.104 0.000 1.041 99 T CB 0.984 69.904 68.868 0.087 0.000 1.417 99 T HN 0.132 nan 8.240 nan 0.000 0.510 100 D N 0.156 120.592 120.400 0.060 0.000 2.317 100 D HA 0.060 4.700 4.640 0.000 0.000 0.211 100 D C 1.345 177.668 176.300 0.038 0.000 0.966 100 D CA 0.925 54.953 54.000 0.046 0.000 0.876 100 D CB 0.164 40.980 40.800 0.028 0.000 0.927 100 D HN 0.600 nan 8.370 nan 0.000 0.519 101 E N -0.509 119.713 120.200 0.036 0.000 2.364 101 E HA 0.118 4.469 4.350 0.000 0.000 0.196 101 E C 0.089 176.697 176.600 0.014 0.000 0.990 101 E CA 0.133 56.547 56.400 0.022 0.000 0.886 101 E CB 1.061 30.773 29.700 0.022 0.000 0.866 101 E HN -0.052 nan 8.360 nan 0.000 0.493 102 V N 0.278 120.200 119.914 0.015 0.000 2.841 102 V HA 0.393 4.513 4.120 0.000 0.000 0.310 102 V C -1.362 174.703 176.094 -0.047 0.000 1.090 102 V CA -1.096 61.175 62.300 -0.048 0.000 0.930 102 V CB 1.970 33.722 31.823 -0.118 0.000 1.014 102 V HN 0.112 nan 8.190 nan 0.000 0.425 103 H N 2.744 121.715 119.070 -0.165 0.000 2.589 103 H HA 0.629 5.185 4.556 0.000 0.000 0.351 103 H C -0.930 174.323 175.328 -0.125 0.000 1.074 103 H CA -0.414 55.591 56.048 -0.071 0.000 1.203 103 H CB 1.221 31.010 29.762 0.045 0.000 1.558 103 H HN 0.737 nan 8.280 nan 0.000 0.522 104 H N 3.254 122.069 119.070 -0.426 0.000 2.499 104 H HA 0.546 5.103 4.556 0.000 0.000 0.340 104 H C -0.861 174.371 175.328 -0.160 0.000 1.148 104 H CA -0.765 55.221 56.048 -0.103 0.000 1.215 104 H CB 2.183 31.908 29.762 -0.063 0.000 1.529 104 H HN 0.377 nan 8.280 nan 0.000 0.510 105 V N 3.421 123.502 119.914 0.280 0.000 2.851 105 V HA 0.317 4.437 4.120 0.000 0.000 0.307 105 V C -1.118 175.198 176.094 0.370 0.000 1.129 105 V CA -0.586 61.891 62.300 0.294 0.000 0.932 105 V CB 2.074 34.099 31.823 0.336 0.000 1.024 105 V HN 0.485 nan 8.190 nan 0.000 0.426 106 V N 6.380 126.521 119.914 0.379 0.000 2.630 106 V HA 0.858 4.978 4.120 0.000 0.000 0.305 106 V C -0.170 176.284 176.094 0.599 0.000 1.046 106 V CA -0.364 62.197 62.300 0.435 0.000 0.934 106 V CB 1.719 33.733 31.823 0.319 0.000 1.003 106 V HN 0.882 nan 8.190 nan 0.000 0.451 107 V N 3.235 123.435 119.914 0.476 0.000 3.242 107 V HA 0.554 4.674 4.120 0.000 0.000 0.298 107 V C -1.518 174.709 176.094 0.220 0.000 1.352 107 V CA -0.442 62.030 62.300 0.288 0.000 1.052 107 V CB 2.332 34.161 31.823 0.009 0.000 1.101 107 V HN 1.032 nan 8.190 nan 0.000 0.446 108 c N 3.982 122.599 118.600 0.028 0.000 3.002 108 c HA 0.453 5.024 4.570 0.000 0.000 0.248 108 c C 1.804 175.882 174.090 -0.020 0.000 1.153 108 c CA 0.321 56.699 56.329 0.082 0.000 1.502 108 c CB -0.641 41.972 42.510 0.172 0.000 1.805 108 c HN 1.158 nan 8.230 nan 0.000 0.450 109 T N 0.489 115.032 114.554 -0.019 0.000 2.803 109 T HA -0.137 4.214 4.350 0.000 0.000 0.269 109 T C 1.495 176.184 174.700 -0.018 0.000 1.052 109 T CA 1.352 63.427 62.100 -0.042 0.000 1.136 109 T CB -0.211 68.634 68.868 -0.038 0.000 0.864 109 T HN 0.669 nan 8.240 nan 0.000 0.467 110 L N 0.480 121.705 121.223 0.004 0.000 2.492 110 L HA 0.201 4.542 4.340 0.000 0.000 0.223 110 L C 2.176 179.053 176.870 0.011 0.000 1.132 110 L CA 0.396 55.241 54.840 0.008 0.000 0.850 110 L CB -0.421 41.647 42.059 0.014 0.000 0.966 110 L HN 0.736 nan 8.230 nan 0.000 0.454 111 C N -4.701 114.609 119.300 0.016 0.000 3.495 111 C HA 0.346 4.806 4.460 0.000 0.000 0.105 111 C C 1.006 176.019 174.990 0.037 0.000 2.738 111 C CA 0.347 59.379 59.018 0.025 0.000 0.845 111 C CB 0.909 28.666 27.740 0.029 0.000 1.780 111 C HN 0.199 nan 8.230 nan 0.000 0.599 112 S N 0.379 116.129 115.700 0.083 0.000 2.833 112 S HA 0.188 4.658 4.470 0.000 0.000 0.214 112 S C -0.002 174.768 174.600 0.283 0.000 0.767 112 S CA 0.373 58.669 58.200 0.160 0.000 1.230 112 S CB -1.506 61.769 63.200 0.125 0.000 1.344 112 S HN 2.033 nan 8.310 nan 0.000 0.541 113 c N 1.304 120.029 118.600 0.209 0.000 2.597 113 c HA 0.704 5.275 4.570 0.000 0.000 0.412 113 c C -0.011 174.285 174.090 0.343 0.000 1.348 113 c CA -0.302 56.120 56.329 0.155 0.000 1.769 113 c CB -1.752 40.786 42.510 0.046 0.000 2.641 113 c HN 0.617 nan 8.230 nan 0.000 0.612 114 Y N 3.535 123.817 120.300 -0.029 0.000 2.558 114 Y HA 0.515 5.065 4.550 0.001 0.000 0.333 114 Y C -2.533 173.283 175.900 -0.139 0.000 1.125 114 Y CA -1.958 56.098 58.100 -0.073 0.000 1.039 114 Y CB 2.160 40.595 38.460 -0.041 0.000 1.331 114 Y HN 0.629 nan 8.280 nan 0.000 0.456 115 P HA 0.012 nan 4.420 nan 0.000 0.252 115 P C 0.231 177.525 177.300 -0.009 0.000 1.727 115 P CA 0.335 63.281 63.100 -0.257 0.000 1.134 115 P CB -0.193 31.266 31.700 -0.401 0.000 1.876 116 W N 3.418 124.710 121.300 -0.013 0.000 2.318 116 W HA -0.110 4.550 4.660 0.000 0.000 0.313 116 W C -0.819 175.757 176.519 0.094 0.000 1.221 116 W CA 1.360 58.770 57.345 0.108 0.000 1.266 116 W CB -2.827 26.729 29.460 0.160 0.000 1.150 116 W HN 0.420 nan 8.180 nan 0.000 0.496 117 P HA -0.171 nan 4.420 nan 0.000 0.219 117 P C 1.623 178.961 177.300 0.065 0.000 1.146 117 P CA 2.682 65.870 63.100 0.147 0.000 0.808 117 P CB -0.198 31.561 31.700 0.099 0.000 0.779 118 V N -5.863 114.073 119.914 0.037 0.000 3.523 118 V HA 0.193 4.313 4.120 0.000 0.000 0.255 118 V C 1.627 177.696 176.094 -0.042 0.000 1.226 118 V CA 0.672 62.975 62.300 0.005 0.000 1.092 118 V CB -0.715 31.148 31.823 0.066 0.000 0.817 118 V HN -0.008 nan 8.190 nan 0.000 0.458 119 L N 0.761 121.956 121.223 -0.046 0.000 2.817 119 L HA 0.690 5.030 4.340 0.000 0.000 0.248 119 L C 1.315 178.276 176.870 0.152 0.000 1.133 119 L CA 0.522 55.349 54.840 -0.022 0.000 0.935 119 L CB 0.296 42.186 42.059 -0.281 0.000 1.266 119 L HN 0.593 nan 8.230 nan 0.000 0.535 120 G N 1.234 110.153 108.800 0.199 0.000 2.693 120 G HA2 -0.249 3.711 3.960 0.000 0.000 0.226 120 G HA3 -0.249 3.711 3.960 0.000 0.000 0.226 120 G C -0.395 174.595 174.900 0.150 0.000 1.354 120 G CA -0.696 44.532 45.100 0.212 0.000 0.873 120 G HN 0.035 nan 8.290 nan 0.000 0.562 121 L N 2.423 123.566 121.223 -0.133 0.000 2.426 121 L HA 0.348 4.688 4.340 0.000 0.000 0.271 121 L C -1.143 175.530 176.870 -0.329 0.000 1.169 121 L CA -1.449 53.141 54.840 -0.417 0.000 0.836 121 L CB 0.572 42.295 42.059 -0.560 0.000 1.112 121 L HN 0.514 nan 8.230 nan 0.000 0.465 122 P HA 0.153 nan 4.420 nan 0.000 0.271 122 P C -2.563 174.363 177.300 -0.623 0.000 1.218 122 P CA -1.208 61.145 63.100 -1.245 0.000 0.780 122 P CB 0.043 30.701 31.700 -1.736 0.000 0.901 123 P HA 0.070 nan 4.420 nan 0.000 0.272 123 P C 0.744 177.802 177.300 -0.403 0.000 1.230 123 P CA -0.226 62.648 63.100 -0.376 0.000 0.788 123 P CB 0.698 32.210 31.700 -0.313 0.000 0.949 124 N N 0.936 119.534 118.700 -0.170 0.000 2.149 124 N HA -0.126 4.614 4.740 0.000 0.000 0.188 124 N C 1.818 177.314 175.510 -0.023 0.000 1.019 124 N CA 1.399 54.403 53.050 -0.076 0.000 0.857 124 N CB -0.358 38.137 38.487 0.014 0.000 0.997 124 N HN 0.680 nan 8.380 nan 0.000 0.426 125 W N 0.350 121.687 121.300 0.062 0.000 2.374 125 W HA -0.128 4.532 4.660 0.000 0.000 0.288 125 W C 1.691 178.275 176.519 0.109 0.000 1.218 125 W CA -0.032 57.359 57.345 0.078 0.000 1.245 125 W CB -1.363 28.135 29.460 0.064 0.000 1.126 125 W HN -0.077 nan 8.180 nan 0.000 0.545 126 F N 2.804 122.241 119.950 -0.855 0.000 2.234 126 F HA -0.036 4.491 4.527 0.000 0.000 0.299 126 F C 2.248 177.965 175.800 -0.138 0.000 1.087 126 F CA 1.921 59.484 58.000 -0.729 0.000 1.340 126 F CB -0.186 38.137 39.000 -1.129 0.000 1.031 126 F HN -0.271 nan 8.300 nan 0.000 0.500 127 K N 0.075 120.447 120.400 -0.045 0.000 2.361 127 K HA 0.024 4.345 4.320 0.000 0.000 0.196 127 K C 0.320 176.926 176.600 0.011 0.000 1.039 127 K CA 0.199 56.481 56.287 -0.007 0.000 1.001 127 K CB 0.027 32.535 32.500 0.013 0.000 0.795 127 K HN 0.329 nan 8.250 nan 0.000 0.495 128 E N 0.731 120.967 120.200 0.061 0.000 2.349 128 E HA 0.024 4.374 4.350 0.000 0.000 0.262 128 E C -2.018 174.641 176.600 0.098 0.000 1.088 128 E CA -1.946 54.507 56.400 0.089 0.000 0.899 128 E CB 0.639 30.415 29.700 0.128 0.000 1.044 128 E HN -0.169 nan 8.360 nan 0.000 0.420 129 P HA -0.209 nan 4.420 nan 0.000 0.216 129 P C 0.822 178.165 177.300 0.070 0.000 1.150 129 P CA 1.322 64.454 63.100 0.053 0.000 0.843 129 P CB 0.273 31.997 31.700 0.040 0.000 0.787 130 Q N -1.647 118.219 119.800 0.109 0.000 2.002 130 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 130 Q C 2.189 178.290 176.000 0.167 0.000 0.988 130 Q CA 1.722 57.598 55.803 0.122 0.000 0.843 130 Q CB -1.660 27.158 28.738 0.133 0.000 0.908 130 Q HN 0.323 nan 8.270 nan 0.000 0.420 131 Y N 1.032 121.418 120.300 0.142 0.000 2.145 131 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 131 Y C 2.056 178.014 175.900 0.097 0.000 1.145 131 Y CA 1.655 59.872 58.100 0.194 0.000 1.148 131 Y CB -0.082 38.609 38.460 0.385 0.000 0.981 131 Y HN -0.051 nan 8.280 nan 0.000 0.507 132 R N -0.018 120.443 120.500 -0.065 0.000 2.091 132 R HA -0.168 4.173 4.340 0.000 0.000 0.238 132 R C 2.679 178.881 176.300 -0.164 0.000 1.136 132 R CA 1.868 57.847 56.100 -0.200 0.000 0.959 132 R CB -0.556 29.689 30.300 -0.092 0.000 0.856 132 R HN 0.541 nan 8.270 nan 0.000 0.437 133 S N 0.339 115.991 115.700 -0.080 0.000 2.357 133 S HA -0.154 4.316 4.470 0.000 0.000 0.221 133 S C 2.077 176.637 174.600 -0.068 0.000 1.031 133 S CA 0.875 59.041 58.200 -0.057 0.000 0.982 133 S CB -0.166 63.022 63.200 -0.019 0.000 0.853 133 S HN 0.265 nan 8.310 nan 0.000 0.458 134 R N 0.293 120.755 120.500 -0.064 0.000 2.119 134 R HA 0.142 4.482 4.340 0.000 0.000 0.222 134 R C 2.315 178.569 176.300 -0.077 0.000 1.088 134 R CA 0.912 56.984 56.100 -0.046 0.000 0.984 134 R CB -0.490 29.815 30.300 0.007 0.000 0.884 134 R HN 0.362 nan 8.270 nan 0.000 0.447 135 V N 1.181 120.983 119.914 -0.186 0.000 2.469 135 V HA -0.184 3.936 4.120 0.000 0.000 0.251 135 V C 2.089 178.123 176.094 -0.100 0.000 1.064 135 V CA 2.015 64.208 62.300 -0.179 0.000 1.066 135 V CB 0.137 31.680 31.823 -0.467 0.000 0.667 135 V HN 0.414 nan 8.190 nan 0.000 0.461 136 V N -1.753 118.095 119.914 -0.109 0.000 3.129 136 V HA 0.033 4.154 4.120 0.000 0.000 0.259 136 V C 2.288 178.350 176.094 -0.053 0.000 1.116 136 V CA 1.889 64.145 62.300 -0.072 0.000 1.127 136 V CB -0.790 30.990 31.823 -0.073 0.000 0.742 136 V HN 0.538 nan 8.190 nan 0.000 0.474 137 R N 0.785 121.257 120.500 -0.047 0.000 2.167 137 R HA 0.227 4.567 4.340 0.000 0.000 0.201 137 R C 0.755 177.043 176.300 -0.021 0.000 1.024 137 R CA 0.744 56.825 56.100 -0.033 0.000 1.053 137 R CB 0.433 30.715 30.300 -0.029 0.000 0.987 137 R HN 0.625 nan 8.270 nan 0.000 0.493 138 E N 0.695 120.887 120.200 -0.012 0.000 4.129 138 E HA 0.140 4.491 4.350 0.000 0.000 0.222 138 E C -2.265 174.346 176.600 0.020 0.000 1.179 138 E CA -1.454 54.947 56.400 0.002 0.000 1.334 138 E CB 1.830 31.534 29.700 0.007 0.000 1.202 138 E HN 0.258 nan 8.360 nan 0.000 0.428 139 P HA -0.234 nan 4.420 nan 0.000 0.215 139 P C 1.396 178.732 177.300 0.061 0.000 1.153 139 P CA 1.048 64.181 63.100 0.056 0.000 0.853 139 P CB 0.414 32.146 31.700 0.053 0.000 0.788 140 R N -0.056 120.456 120.500 0.019 0.000 2.073 140 R HA -0.153 4.187 4.340 0.000 0.000 0.234 140 R C 2.636 178.936 176.300 0.000 0.000 1.134 140 R CA 1.784 57.875 56.100 -0.016 0.000 0.952 140 R CB -0.385 29.892 30.300 -0.037 0.000 0.850 140 R HN 0.121 nan 8.270 nan 0.000 0.433 141 Q N 0.400 120.209 119.800 0.015 0.000 2.119 141 Q HA -0.131 4.210 4.340 0.000 0.000 0.201 141 Q C 2.061 178.098 176.000 0.062 0.000 0.972 141 Q CA 1.303 57.121 55.803 0.025 0.000 0.847 141 Q CB -0.212 28.537 28.738 0.017 0.000 0.903 141 Q HN 0.352 nan 8.270 nan 0.000 0.433 142 L N -0.065 121.216 121.223 0.096 0.000 2.017 142 L HA -0.170 4.170 4.340 0.000 0.000 0.208 142 L C 1.845 178.873 176.870 0.264 0.000 1.073 142 L CA 1.186 56.126 54.840 0.167 0.000 0.745 142 L CB -0.110 42.070 42.059 0.202 0.000 0.894 142 L HN 0.273 nan 8.230 nan 0.000 0.432 143 L N -0.060 121.316 121.223 0.254 0.000 2.083 143 L HA -0.256 4.084 4.340 0.000 0.000 0.209 143 L C 2.690 179.724 176.870 0.274 0.000 1.083 143 L CA 1.643 56.681 54.840 0.330 0.000 0.752 143 L CB -0.575 41.586 42.059 0.170 0.000 0.899 143 L HN 0.347 nan 8.230 nan 0.000 0.433 144 K N 0.527 121.003 120.400 0.125 0.000 2.007 144 K HA -0.160 4.160 4.320 0.000 0.000 0.206 144 K C 1.943 178.591 176.600 0.080 0.000 1.047 144 K CA 1.327 57.664 56.287 0.082 0.000 0.937 144 K CB 0.058 32.569 32.500 0.018 0.000 0.718 144 K HN 0.267 nan 8.250 nan 0.000 0.438 145 E N 0.069 120.304 120.200 0.059 0.000 2.072 145 E HA -0.211 4.140 4.350 0.000 0.000 0.191 145 E C 1.946 178.529 176.600 -0.028 0.000 0.985 145 E CA 1.379 57.790 56.400 0.018 0.000 0.801 145 E CB 0.072 29.781 29.700 0.015 0.000 0.750 145 E HN 0.276 nan 8.360 nan 0.000 0.452 146 E N -0.183 119.994 120.200 -0.040 0.000 2.140 146 E HA -0.040 4.310 4.350 0.000 0.000 0.191 146 E C 0.855 177.137 176.600 -0.530 0.000 0.973 146 E CA 0.839 57.055 56.400 -0.307 0.000 0.829 146 E CB 0.116 29.573 29.700 -0.404 0.000 0.781 146 E HN 0.175 nan 8.360 nan 0.000 0.466 147 F N -0.854 119.094 119.950 -0.003 0.000 2.661 147 F HA 0.396 4.923 4.527 0.001 0.000 0.306 147 F C 1.376 177.212 175.800 0.060 0.000 1.094 147 F CA 0.186 58.187 58.000 0.002 0.000 1.254 147 F CB 0.965 39.980 39.000 0.026 0.000 1.040 147 F HN 0.137 nan 8.300 nan 0.000 0.562 148 G N 1.199 110.109 108.800 0.183 0.000 2.258 148 G HA2 -0.354 3.607 3.960 0.000 0.000 0.274 148 G HA3 -0.354 3.607 3.960 0.000 0.000 0.274 148 G C -0.081 174.968 174.900 0.248 0.000 1.021 148 G CA 0.047 45.239 45.100 0.153 0.000 0.798 148 G HN 0.275 nan 8.290 nan 0.000 0.507 149 F N 1.503 121.507 119.950 0.090 0.000 2.308 149 F HA 0.571 5.098 4.527 0.000 0.000 0.370 149 F C 0.158 175.961 175.800 0.006 0.000 1.100 149 F CA -2.490 55.534 58.000 0.039 0.000 1.108 149 F CB 0.979 39.999 39.000 0.033 0.000 1.293 149 F HN 0.208 nan 8.300 nan 0.000 0.478 150 E N 5.634 125.770 120.200 -0.107 0.000 2.089 150 E HA 0.419 4.769 4.350 0.000 0.000 0.284 150 E C -1.432 174.898 176.600 -0.450 0.000 1.023 150 E CA -0.447 55.814 56.400 -0.232 0.000 0.819 150 E CB 0.950 30.601 29.700 -0.082 0.000 1.076 150 E HN 0.438 nan 8.360 nan 0.000 0.396 151 V N 7.205 126.812 119.914 -0.513 0.000 2.333 151 V HA 0.252 4.373 4.120 0.000 0.000 0.274 151 V C -2.079 173.876 176.094 -0.231 0.000 1.028 151 V CA -1.984 60.029 62.300 -0.478 0.000 0.851 151 V CB 0.920 32.425 31.823 -0.532 0.000 1.000 151 V HN 0.786 nan 8.190 nan 0.000 0.456 152 P HA 0.036 nan 4.420 nan 0.000 0.261 152 P C -1.968 175.285 177.300 -0.077 0.000 1.165 152 P CA -0.599 62.445 63.100 -0.093 0.000 0.759 152 P CB 0.108 31.768 31.700 -0.066 0.000 0.772 153 P HA -0.231 nan 4.420 nan 0.000 0.217 153 P C 1.282 178.559 177.300 -0.038 0.000 1.151 153 P CA 1.759 64.831 63.100 -0.046 0.000 0.849 153 P CB -0.222 31.456 31.700 -0.036 0.000 0.787 154 S N -1.906 113.773 115.700 -0.034 0.000 2.481 154 S HA -0.060 4.411 4.470 0.000 0.000 0.231 154 S C 0.980 175.566 174.600 -0.024 0.000 0.996 154 S CA 0.310 58.495 58.200 -0.025 0.000 0.942 154 S CB -0.660 62.528 63.200 -0.020 0.000 0.768 154 S HN 0.087 nan 8.310 nan 0.000 0.520 155 K N 2.391 122.772 120.400 -0.032 0.000 2.276 155 K HA 0.171 4.492 4.320 0.000 0.000 0.285 155 K C -0.181 176.405 176.600 -0.024 0.000 1.062 155 K CA -0.332 55.941 56.287 -0.025 0.000 0.918 155 K CB 0.636 33.117 32.500 -0.032 0.000 1.055 155 K HN 0.328 nan 8.250 nan 0.000 0.477 156 E N 4.743 124.932 120.200 -0.017 0.000 2.384 156 E HA 0.045 4.396 4.350 0.000 0.000 0.266 156 E C -0.819 175.774 176.600 -0.012 0.000 1.012 156 E CA -0.179 56.208 56.400 -0.021 0.000 0.901 156 E CB 0.593 30.277 29.700 -0.026 0.000 0.967 156 E HN 0.502 nan 8.360 nan 0.000 0.435 157 I N 5.154 125.720 120.570 -0.006 0.000 2.355 157 I HA 0.213 4.383 4.170 0.000 0.000 0.288 157 I C -0.188 175.926 176.117 -0.004 0.000 0.999 157 I CA -0.595 60.724 61.300 0.031 0.000 1.163 157 I CB 1.324 39.357 38.000 0.056 0.000 1.316 157 I HN 0.321 nan 8.210 nan 0.000 0.454 158 K N 5.986 126.385 120.400 -0.001 0.000 2.263 158 K HA 0.499 4.819 4.320 0.000 0.000 0.272 158 K C -0.925 175.691 176.600 0.028 0.000 1.033 158 K CA -0.594 55.670 56.287 -0.038 0.000 0.884 158 K CB 2.090 34.632 32.500 0.069 0.000 1.107 158 K HN 0.303 nan 8.250 nan 0.000 0.460 159 V N 3.481 123.327 119.914 -0.113 0.000 2.383 159 V HA 0.232 4.352 4.120 0.000 0.000 0.275 159 V C -0.827 175.149 176.094 -0.196 0.000 1.036 159 V CA -0.803 61.488 62.300 -0.016 0.000 0.889 159 V CB 0.324 32.135 31.823 -0.020 0.000 0.985 159 V HN 0.654 nan 8.190 nan 0.000 0.459 160 W N 2.877 124.139 121.300 -0.063 0.000 2.283 160 W HA 0.441 5.101 4.660 0.000 0.000 0.317 160 W C 0.057 176.574 176.519 -0.003 0.000 1.042 160 W CA -0.715 56.509 57.345 -0.201 0.000 1.348 160 W CB 0.724 29.898 29.460 -0.476 0.000 1.216 160 W HN 0.457 nan 8.180 nan 0.000 0.404 161 D N 2.458 122.941 120.400 0.138 0.000 2.396 161 D HA 0.117 4.758 4.640 0.000 0.000 0.225 161 D C 0.038 176.532 176.300 0.324 0.000 1.121 161 D CA -0.169 53.941 54.000 0.184 0.000 0.853 161 D CB 0.830 41.669 40.800 0.064 0.000 1.043 161 D HN 0.213 nan 8.370 nan 0.000 0.500 162 S N 1.859 117.797 115.700 0.397 0.000 3.065 162 S HA 0.118 4.588 4.470 0.000 0.000 0.311 162 S C 1.157 175.859 174.600 0.169 0.000 1.204 162 S CA -0.547 57.862 58.200 0.349 0.000 1.040 162 S CB 0.196 63.530 63.200 0.223 0.000 1.436 162 S HN 0.315 nan 8.310 nan 0.000 0.532 163 S N 1.843 117.635 115.700 0.154 0.000 2.528 163 S HA 0.119 4.589 4.470 0.000 0.000 0.219 163 S C 0.985 175.611 174.600 0.043 0.000 0.985 163 S CA 0.042 58.290 58.200 0.081 0.000 0.914 163 S CB -0.357 62.887 63.200 0.073 0.000 0.776 163 S HN 0.873 nan 8.310 nan 0.000 0.526 164 S N 0.789 116.509 115.700 0.033 0.000 2.721 164 S HA 0.509 4.980 4.470 0.000 0.000 0.296 164 S C 0.390 174.948 174.600 -0.069 0.000 1.093 164 S CA -0.662 57.530 58.200 -0.013 0.000 0.959 164 S CB 0.623 63.821 63.200 -0.003 0.000 1.301 164 S HN -0.029 nan 8.310 nan 0.000 0.550 165 E N -0.219 119.926 120.200 -0.091 0.000 2.489 165 E HA 0.185 4.535 4.350 0.000 0.000 0.193 165 E C 0.137 176.620 176.600 -0.195 0.000 1.057 165 E CA -0.024 56.296 56.400 -0.132 0.000 0.866 165 E CB -0.323 29.312 29.700 -0.109 0.000 0.916 165 E HN 0.556 nan 8.360 nan 0.000 0.500 166 M N 1.899 121.358 119.600 -0.236 0.000 2.217 166 M HA 0.042 4.522 4.480 0.000 0.000 0.352 166 M C -0.297 175.622 176.300 -0.635 0.000 1.376 166 M CA 0.222 55.287 55.300 -0.392 0.000 1.107 166 M CB 0.377 32.735 32.600 -0.402 0.000 1.723 166 M HN -0.342 nan 8.290 nan 0.000 0.461 167 R N 5.257 125.413 120.500 -0.574 0.000 2.346 167 R HA 0.430 4.770 4.340 0.000 0.000 0.311 167 R C -1.371 174.525 176.300 -0.673 0.000 0.983 167 R CA -0.231 55.539 56.100 -0.550 0.000 0.880 167 R CB 0.613 30.702 30.300 -0.351 0.000 1.100 167 R HN 0.679 nan 8.270 nan 0.000 0.453 168 F N 1.547 121.362 119.950 -0.226 0.000 2.420 168 F HA 0.431 4.959 4.527 0.000 0.000 0.342 168 F C 0.402 175.885 175.800 -0.528 0.000 1.113 168 F CA -0.964 56.810 58.000 -0.377 0.000 1.059 168 F CB 1.629 40.457 39.000 -0.287 0.000 1.128 168 F HN -0.015 nan 8.300 nan 0.000 0.475 169 V N 3.639 123.188 119.914 -0.609 0.000 2.709 169 V HA 0.399 4.519 4.120 0.000 0.000 0.308 169 V C -0.481 175.170 176.094 -0.738 0.000 1.062 169 V CA -0.989 60.760 62.300 -0.919 0.000 0.901 169 V CB 1.842 32.544 31.823 -1.868 0.000 1.003 169 V HN 0.472 nan 8.190 nan 0.000 0.425 170 V N 5.046 124.672 119.914 -0.479 0.000 2.465 170 V HA 0.334 4.454 4.120 0.000 0.000 0.279 170 V C -0.131 175.943 176.094 -0.033 0.000 1.045 170 V CA -0.365 61.798 62.300 -0.229 0.000 0.938 170 V CB 1.453 33.212 31.823 -0.107 0.000 0.986 170 V HN 0.669 nan 8.190 nan 0.000 0.467 171 L N 9.639 130.941 121.223 0.132 0.000 2.270 171 L HA 0.552 4.892 4.340 0.000 0.000 0.286 171 L C -2.075 174.947 176.870 0.253 0.000 1.059 171 L CA -1.845 53.157 54.840 0.270 0.000 0.839 171 L CB 0.962 43.190 42.059 0.283 0.000 1.221 171 L HN 0.407 nan 8.230 nan 0.000 0.431 172 P HA 0.056 nan 4.420 nan 0.000 0.272 172 P C -0.907 176.693 177.300 0.500 0.000 1.230 172 P CA -0.313 62.989 63.100 0.337 0.000 0.788 172 P CB 0.709 32.594 31.700 0.307 0.000 0.949 173 Q N 0.680 120.675 119.800 0.325 0.000 2.392 173 Q HA 0.095 4.435 4.340 0.000 0.000 0.262 173 Q C 0.640 176.615 176.000 -0.042 0.000 1.003 173 Q CA -0.007 55.898 55.803 0.170 0.000 0.888 173 Q CB 0.595 29.381 28.738 0.081 0.000 1.260 173 Q HN 0.350 nan 8.270 nan 0.000 0.435 174 R N 3.169 123.312 120.500 -0.594 0.000 2.401 174 R HA 0.151 4.492 4.340 0.000 0.000 0.299 174 R C -2.262 173.619 176.300 -0.698 0.000 1.064 174 R CA -1.282 53.967 56.100 -1.418 0.000 1.000 174 R CB 0.240 29.577 30.300 -1.605 0.000 0.973 174 R HN 0.308 nan 8.270 nan 0.000 0.438 175 P HA 0.017 nan 4.420 nan 0.000 0.268 175 P C -0.973 176.100 177.300 -0.378 0.000 1.205 175 P CA 0.005 62.899 63.100 -0.344 0.000 0.771 175 P CB 1.001 32.547 31.700 -0.256 0.000 0.858 176 A N 2.536 125.204 122.820 -0.254 0.000 2.386 176 A HA 0.461 4.781 4.320 0.000 0.000 0.246 176 A C 1.375 178.800 177.584 -0.266 0.000 1.089 176 A CA 0.417 52.317 52.037 -0.229 0.000 0.790 176 A CB -1.061 17.857 19.000 -0.137 0.000 1.042 176 A HN 0.897 nan 8.150 nan 0.000 0.497 177 G N -0.238 108.419 108.800 -0.237 0.000 2.176 177 G HA2 -0.153 3.807 3.960 0.000 0.000 0.252 177 G HA3 -0.153 3.807 3.960 0.000 0.000 0.252 177 G C 0.465 175.095 174.900 -0.449 0.000 1.024 177 G CA 1.334 46.304 45.100 -0.216 0.000 0.755 177 G HN 2.180 nan 8.290 nan 0.000 0.507 178 T N -2.663 111.484 114.554 -0.679 0.000 3.288 178 T HA 0.355 4.705 4.350 0.000 0.000 0.293 178 T C 0.037 174.322 174.700 -0.692 0.000 1.008 178 T CA 0.089 61.353 62.100 -1.392 0.000 0.929 178 T CB 0.739 68.748 68.868 -1.431 0.000 1.152 178 T HN 0.188 nan 8.240 nan 0.000 0.517 179 D N 2.248 122.484 120.400 -0.274 0.000 2.493 179 D HA 0.341 4.981 4.640 0.000 0.000 0.240 179 D C 1.566 177.934 176.300 0.112 0.000 1.142 179 D CA 1.745 55.705 54.000 -0.067 0.000 0.872 179 D CB 0.717 41.498 40.800 -0.032 0.000 1.173 179 D HN 0.566 nan 8.370 nan 0.000 0.467 180 G N 1.960 110.831 108.800 0.118 0.000 2.189 180 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 180 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 180 G C 0.060 175.132 174.900 0.287 0.000 0.975 180 G CA -0.104 45.100 45.100 0.173 0.000 0.644 180 G HN 0.427 nan 8.290 nan 0.000 0.537 181 W N 2.139 123.453 121.300 0.023 0.000 2.148 181 W HA 0.511 5.171 4.660 0.000 0.000 0.347 181 W C 1.406 177.954 176.519 0.047 0.000 1.288 181 W CA -0.127 57.240 57.345 0.036 0.000 1.252 181 W CB 0.321 29.809 29.460 0.047 0.000 1.156 181 W HN 0.562 nan 8.180 nan 0.000 0.580 182 S N 0.688 116.513 115.700 0.209 0.000 2.614 182 S HA 0.134 4.605 4.470 0.000 0.000 0.265 182 S C 0.875 175.579 174.600 0.173 0.000 1.303 182 S CA -0.417 57.862 58.200 0.132 0.000 1.000 182 S CB 1.134 64.362 63.200 0.047 0.000 0.935 182 S HN 0.596 nan 8.310 nan 0.000 0.551 183 E N 0.504 120.775 120.200 0.119 0.000 2.118 183 E HA -0.207 4.143 4.350 0.000 0.000 0.195 183 E C 1.938 178.602 176.600 0.107 0.000 0.992 183 E CA 1.382 57.849 56.400 0.113 0.000 0.804 183 E CB -0.107 29.619 29.700 0.043 0.000 0.741 183 E HN 0.885 nan 8.360 nan 0.000 0.458 184 E N 0.831 121.075 120.200 0.073 0.000 2.072 184 E HA -0.222 4.128 4.350 0.000 0.000 0.191 184 E C 1.723 178.373 176.600 0.082 0.000 0.985 184 E CA 1.047 57.480 56.400 0.056 0.000 0.801 184 E CB 0.150 29.863 29.700 0.021 0.000 0.750 184 E HN 0.264 nan 8.360 nan 0.000 0.452 185 E N 0.340 120.594 120.200 0.090 0.000 2.072 185 E HA -0.148 4.203 4.350 0.000 0.000 0.191 185 E C 2.279 179.093 176.600 0.356 0.000 0.985 185 E CA 0.834 57.287 56.400 0.089 0.000 0.801 185 E CB -0.008 29.622 29.700 -0.117 0.000 0.750 185 E HN 0.296 nan 8.360 nan 0.000 0.452 186 L N 0.681 122.176 121.223 0.454 0.000 2.083 186 L HA -0.179 4.161 4.340 0.000 0.000 0.209 186 L C 2.579 179.681 176.870 0.388 0.000 1.083 186 L CA 0.904 56.069 54.840 0.541 0.000 0.752 186 L CB -0.481 41.897 42.059 0.532 0.000 0.899 186 L HN 0.159 nan 8.230 nan 0.000 0.433 187 A N 0.202 123.156 122.820 0.223 0.000 1.986 187 A HA -0.250 4.070 4.320 0.000 0.000 0.220 187 A C 2.369 180.039 177.584 0.143 0.000 1.171 187 A CA 2.223 54.333 52.037 0.121 0.000 0.640 187 A CB -1.027 18.018 19.000 0.075 0.000 0.811 187 A HN 0.561 nan 8.150 nan 0.000 0.451 188 T N -1.972 112.690 114.554 0.179 0.000 3.025 188 T HA 0.010 4.360 4.350 0.000 0.000 0.270 188 T C 1.440 176.253 174.700 0.187 0.000 1.126 188 T CA 1.409 63.605 62.100 0.160 0.000 1.105 188 T CB -0.426 68.533 68.868 0.152 0.000 0.884 188 T HN 0.387 nan 8.240 nan 0.000 0.522 189 L N 0.514 121.886 121.223 0.248 0.000 2.513 189 L HA 0.319 4.659 4.340 0.000 0.000 0.222 189 L C 0.363 177.364 176.870 0.219 0.000 1.096 189 L CA -0.229 54.760 54.840 0.250 0.000 0.857 189 L CB 0.151 42.399 42.059 0.315 0.000 1.026 189 L HN 0.129 nan 8.230 nan 0.000 0.469 190 V N 1.230 121.239 119.914 0.160 0.000 2.432 190 V HA 0.211 4.331 4.120 0.000 0.000 0.271 190 V C 0.534 176.669 176.094 0.069 0.000 1.046 190 V CA -0.244 62.098 62.300 0.070 0.000 0.945 190 V CB 0.780 32.555 31.823 -0.079 0.000 0.992 190 V HN 0.337 nan 8.190 nan 0.000 0.471 191 T N 1.749 116.345 114.554 0.071 0.000 2.942 191 T HA 0.439 4.789 4.350 0.000 0.000 0.289 191 T C 0.938 175.675 174.700 0.061 0.000 1.044 191 T CA -0.740 61.404 62.100 0.073 0.000 1.023 191 T CB 1.918 70.834 68.868 0.081 0.000 1.123 191 T HN 0.568 nan 8.240 nan 0.000 0.512 192 R N 0.520 121.067 120.500 0.079 0.000 2.091 192 R HA -0.164 4.176 4.340 0.000 0.000 0.238 192 R C 1.564 177.914 176.300 0.084 0.000 1.136 192 R CA 2.001 58.145 56.100 0.074 0.000 0.959 192 R CB -0.440 29.931 30.300 0.119 0.000 0.856 192 R HN 0.737 nan 8.270 nan 0.000 0.437 193 E N 0.598 120.873 120.200 0.125 0.000 2.110 193 E HA -0.157 4.193 4.350 0.000 0.000 0.193 193 E C 2.048 178.675 176.600 0.046 0.000 0.988 193 E CA 1.840 58.313 56.400 0.121 0.000 0.804 193 E CB -0.128 29.639 29.700 0.112 0.000 0.745 193 E HN 0.557 nan 8.360 nan 0.000 0.458 194 S N -0.264 115.458 115.700 0.036 0.000 2.447 194 S HA -0.106 4.364 4.470 0.000 0.000 0.233 194 S C 1.811 176.431 174.600 0.032 0.000 1.006 194 S CA 0.882 59.105 58.200 0.038 0.000 0.957 194 S CB -0.158 63.083 63.200 0.069 0.000 0.773 194 S HN 0.173 nan 8.310 nan 0.000 0.507 195 M N 0.112 119.705 119.600 -0.012 0.000 2.495 195 M HA 0.391 4.871 4.480 0.000 0.000 0.237 195 M C 1.182 177.393 176.300 -0.149 0.000 1.131 195 M CA 0.402 55.639 55.300 -0.104 0.000 1.032 195 M CB -0.022 32.483 32.600 -0.159 0.000 1.513 195 M HN 0.322 nan 8.290 nan 0.000 0.488 196 I N -1.067 119.480 120.570 -0.038 0.000 3.526 196 I HA 0.165 4.336 4.170 0.000 0.000 0.294 196 I C 1.526 177.717 176.117 0.124 0.000 1.229 196 I CA 0.602 61.925 61.300 0.038 0.000 1.408 196 I CB 0.379 38.473 38.000 0.156 0.000 1.127 196 I HN 0.474 nan 8.210 nan 0.000 0.439 197 G N 1.125 109.986 108.800 0.101 0.000 2.176 197 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 197 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 197 G C 0.980 176.060 174.900 0.301 0.000 0.986 197 G CA 0.389 45.593 45.100 0.173 0.000 0.643 197 G HN 0.259 nan 8.290 nan 0.000 0.522 198 V N -2.347 117.596 119.914 0.049 0.000 3.217 198 V HA 0.467 4.588 4.120 0.000 0.000 0.264 198 V C 0.608 176.518 176.094 -0.307 0.000 1.135 198 V CA 1.639 63.754 62.300 -0.308 0.000 1.142 198 V CB -0.148 30.966 31.823 -1.181 0.000 0.754 198 V HN 0.482 nan 8.190 nan 0.000 0.484 199 E N 0.578 120.639 120.200 -0.232 0.000 2.390 199 E HA 0.479 4.829 4.350 0.000 0.000 0.277 199 E C -2.961 173.375 176.600 -0.440 0.000 0.939 199 E CA -2.017 54.104 56.400 -0.464 0.000 0.769 199 E CB 2.970 32.543 29.700 -0.211 0.000 1.251 199 E HN 0.128 nan 8.360 nan 0.000 0.450 200 P HA 0.234 nan 4.420 nan 0.000 0.281 200 P C -0.852 176.399 177.300 -0.081 0.000 1.281 200 P CA -0.372 62.562 63.100 -0.277 0.000 0.811 200 P CB 0.667 32.170 31.700 -0.327 0.000 1.154 201 A N 0.877 123.737 122.820 0.066 0.000 2.386 201 A HA 0.119 4.440 4.320 0.000 0.000 0.246 201 A C 0.393 178.021 177.584 0.075 0.000 1.089 201 A CA -0.167 51.956 52.037 0.143 0.000 0.790 201 A CB -0.509 18.701 19.000 0.350 0.000 1.042 201 A HN 0.429 nan 8.150 nan 0.000 0.497 202 K N 0.684 121.144 120.400 0.100 0.000 2.451 202 K HA 0.306 4.626 4.320 0.000 0.000 0.280 202 K C 0.493 177.122 176.600 0.048 0.000 1.020 202 K CA 0.324 56.654 56.287 0.072 0.000 1.008 202 K CB 0.521 33.081 32.500 0.101 0.000 0.917 202 K HN 0.743 nan 8.250 nan 0.000 0.478 203 A N 2.639 125.475 122.820 0.027 0.000 2.346 203 A HA 0.450 4.771 4.320 0.000 0.000 0.252 203 A C 0.097 177.695 177.584 0.023 0.000 1.089 203 A CA -0.479 51.561 52.037 0.004 0.000 0.797 203 A CB 0.352 19.357 19.000 0.009 0.000 1.047 203 A HN 0.573 nan 8.150 nan 0.000 0.494 204 V N 0.000 119.911 119.914 -0.005 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.324 62.300 0.040 0.000 1.235 204 V CB 0.000 31.875 31.823 0.086 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556