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 3eev_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNFFTSPFSG IPLDQQVTNP NIIVGKHSYY SGYYHGHSFD DCVRYLHPER DATA SEQUENCE DDVDKLVIGS FCSIGSGAVF MMAGNQGHRS DWISTFPFFY QDNDNFADAR DATA SEQUENCE DGFTRSGDTI IGHDVWIGTE AMIMPGVKIG HGAIIASRSV VTKDVAPYEV DATA SEQUENCE VGSNPAKHIK FRFSDVEIAM LLEMAWWNWP ESWLKESMQS LCSSDIEGLY DATA SEQUENCE LNWQSKAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 N N -0.323 118.396 118.700 0.032 0.000 2.369 2 N HA 0.400 5.136 4.740 -0.006 0.000 0.287 2 N C -1.279 174.289 175.510 0.096 0.000 1.067 2 N CA -0.561 52.521 53.050 0.054 0.000 0.888 2 N CB 2.123 40.585 38.487 -0.042 0.000 1.616 2 N HN 0.702 nan 8.380 nan 0.000 0.482 3 F N 2.541 122.482 119.950 -0.015 0.000 2.408 3 F HA 0.267 4.790 4.527 -0.007 0.000 0.300 3 F C -0.433 175.126 175.800 -0.402 0.000 1.090 3 F CA 0.860 58.722 58.000 -0.230 0.000 1.427 3 F CB 0.112 38.898 39.000 -0.357 0.000 1.070 3 F HN 0.338 nan 8.300 nan 0.000 0.549 4 F N -0.680 119.292 119.950 0.036 0.000 2.520 4 F HA 0.247 4.770 4.527 -0.007 0.000 0.322 4 F C 1.346 177.210 175.800 0.107 0.000 1.103 4 F CA -0.423 57.607 58.000 0.049 0.000 0.926 4 F CB 1.384 40.477 39.000 0.155 0.000 1.154 4 F HN -0.248 nan 8.300 nan 0.000 0.453 5 T N -2.683 111.995 114.554 0.207 0.000 3.054 5 T HA 0.104 4.450 4.350 -0.006 0.000 0.259 5 T C 0.592 175.369 174.700 0.129 0.000 1.092 5 T CA 0.423 62.607 62.100 0.140 0.000 1.121 5 T CB 0.165 69.054 68.868 0.035 0.000 0.912 5 T HN 0.428 nan 8.240 nan 0.000 0.489 6 S N 0.678 116.429 115.700 0.084 0.000 2.569 6 S HA 0.539 5.005 4.470 -0.006 0.000 0.280 6 S C -2.502 171.815 174.600 -0.472 0.000 1.111 6 S CA -1.551 56.540 58.200 -0.182 0.000 0.887 6 S CB 1.961 65.163 63.200 0.003 0.000 1.095 6 S HN -0.179 nan 8.310 nan 0.000 0.476 7 P HA -0.020 nan 4.420 nan 0.000 0.216 7 P C 0.427 177.363 177.300 -0.607 0.000 1.150 7 P CA 1.405 63.885 63.100 -1.033 0.000 0.843 7 P CB -0.073 30.941 31.700 -1.144 0.000 0.787 8 F N -1.615 118.242 119.950 -0.156 0.000 2.731 8 F HA 0.162 4.685 4.527 -0.006 0.000 0.304 8 F C 1.230 177.003 175.800 -0.045 0.000 1.133 8 F CA -0.037 57.925 58.000 -0.063 0.000 1.380 8 F CB -0.412 38.553 39.000 -0.057 0.000 1.079 8 F HN -0.201 nan 8.300 nan 0.000 0.550 9 S N 0.728 116.470 115.700 0.070 0.000 2.475 9 S HA 0.665 5.132 4.470 -0.006 0.000 0.281 9 S C 0.127 174.814 174.600 0.144 0.000 1.198 9 S CA -0.454 57.822 58.200 0.127 0.000 1.063 9 S CB 0.700 64.020 63.200 0.200 0.000 0.972 9 S HN 0.294 nan 8.310 nan 0.000 0.486 10 G N 5.275 114.144 108.800 0.115 0.000 2.814 10 G HA2 0.557 4.513 3.960 -0.006 0.000 0.300 10 G HA3 0.557 4.513 3.960 -0.006 0.000 0.300 10 G C -0.739 174.295 174.900 0.223 0.000 1.406 10 G CA -0.591 44.601 45.100 0.152 0.000 1.041 10 G HN 0.756 nan 8.290 nan 0.000 0.532 11 I N 3.157 123.983 120.570 0.428 0.000 2.353 11 I HA 0.248 4.414 4.170 -0.006 0.000 0.293 11 I C -2.030 174.297 176.117 0.349 0.000 0.992 11 I CA -2.287 59.219 61.300 0.344 0.000 1.268 11 I CB 2.374 40.586 38.000 0.354 0.000 1.387 11 I HN 0.203 nan 8.210 nan 0.000 0.478 12 P HA -0.000 nan 4.420 nan 0.000 0.265 12 P C 0.689 178.056 177.300 0.111 0.000 1.187 12 P CA 0.170 63.373 63.100 0.171 0.000 0.766 12 P CB 0.519 32.275 31.700 0.093 0.000 0.820 13 L N 2.114 123.335 121.223 -0.003 0.000 2.093 13 L HA -0.156 4.180 4.340 -0.006 0.000 0.208 13 L C 1.621 178.464 176.870 -0.044 0.000 1.085 13 L CA 1.594 56.365 54.840 -0.115 0.000 0.755 13 L CB -0.836 40.993 42.059 -0.383 0.000 0.904 13 L HN 0.436 nan 8.230 nan 0.000 0.435 14 D N -0.925 119.448 120.400 -0.046 0.000 2.352 14 D HA -0.153 4.484 4.640 -0.006 0.000 0.232 14 D C 1.474 177.777 176.300 0.006 0.000 1.055 14 D CA 0.553 54.533 54.000 -0.033 0.000 0.891 14 D CB -0.076 40.686 40.800 -0.063 0.000 0.897 14 D HN 0.383 nan 8.370 nan 0.000 0.529 15 Q N -0.714 119.112 119.800 0.044 0.000 2.247 15 Q HA 0.140 4.477 4.340 -0.006 0.000 0.211 15 Q C 1.126 177.202 176.000 0.126 0.000 0.861 15 Q CA 0.051 55.902 55.803 0.079 0.000 0.949 15 Q CB 0.527 29.320 28.738 0.092 0.000 1.115 15 Q HN 0.543 nan 8.270 nan 0.000 0.507 16 Q N -1.806 118.057 119.800 0.106 0.000 2.126 16 Q HA 0.228 4.564 4.340 -0.006 0.000 0.233 16 Q C -0.048 175.965 176.000 0.021 0.000 0.788 16 Q CA -0.105 55.743 55.803 0.075 0.000 0.968 16 Q CB 0.801 29.569 28.738 0.051 0.000 1.163 16 Q HN -0.049 nan 8.270 nan 0.000 0.471 17 V N 1.713 121.655 119.914 0.047 0.000 2.530 17 V HA 0.123 4.240 4.120 -0.006 0.000 0.282 17 V C 0.610 176.711 176.094 0.011 0.000 1.048 17 V CA 0.625 62.954 62.300 0.049 0.000 0.997 17 V CB 1.429 33.290 31.823 0.063 0.000 0.987 17 V HN 0.338 nan 8.190 nan 0.000 0.477 18 T N 2.700 117.248 114.554 -0.009 0.000 2.958 18 T HA 0.103 4.449 4.350 -0.006 0.000 0.256 18 T C 0.792 175.478 174.700 -0.023 0.000 0.983 18 T CA -0.131 61.959 62.100 -0.017 0.000 0.924 18 T CB -0.114 68.737 68.868 -0.028 0.000 1.136 18 T HN 0.559 nan 8.240 nan 0.000 0.506 19 N N 2.434 121.115 118.700 -0.032 0.000 2.411 19 N HA 0.182 4.918 4.740 -0.006 0.000 0.259 19 N C -2.125 173.371 175.510 -0.023 0.000 1.103 19 N CA -1.763 51.265 53.050 -0.037 0.000 0.954 19 N CB 1.873 40.321 38.487 -0.065 0.000 1.085 19 N HN 0.023 nan 8.380 nan 0.000 0.485 20 P HA -0.054 nan 4.420 nan 0.000 0.218 20 P C 0.395 177.689 177.300 -0.010 0.000 1.148 20 P CA 1.028 64.122 63.100 -0.009 0.000 0.822 20 P CB 0.339 32.037 31.700 -0.003 0.000 0.784 21 N N -0.660 118.033 118.700 -0.011 0.000 2.515 21 N HA 0.041 4.777 4.740 -0.006 0.000 0.191 21 N C 0.274 175.768 175.510 -0.026 0.000 1.182 21 N CA 0.512 53.556 53.050 -0.011 0.000 0.879 21 N CB -0.077 38.411 38.487 0.002 0.000 0.984 21 N HN 0.277 nan 8.380 nan 0.000 0.453 22 I N 1.347 121.899 120.570 -0.031 0.000 2.355 22 I HA 0.323 4.490 4.170 -0.006 0.000 0.288 22 I C -0.452 175.647 176.117 -0.030 0.000 0.999 22 I CA -0.610 60.670 61.300 -0.033 0.000 1.163 22 I CB 1.304 39.296 38.000 -0.014 0.000 1.316 22 I HN -0.289 nan 8.210 nan 0.000 0.454 23 I N 7.590 128.134 120.570 -0.044 0.000 2.362 23 I HA 0.358 4.524 4.170 -0.006 0.000 0.289 23 I C -0.180 175.891 176.117 -0.075 0.000 0.994 23 I CA -0.722 60.549 61.300 -0.049 0.000 1.158 23 I CB 1.704 39.678 38.000 -0.043 0.000 1.315 23 I HN 0.302 nan 8.210 nan 0.000 0.451 24 V N 3.003 122.868 119.914 -0.082 0.000 2.680 24 V HA 0.945 5.061 4.120 -0.006 0.000 0.309 24 V C 0.275 176.304 176.094 -0.109 0.000 1.052 24 V CA -0.440 61.789 62.300 -0.119 0.000 0.908 24 V CB 1.279 33.008 31.823 -0.157 0.000 1.001 24 V HN 0.710 nan 8.190 nan 0.000 0.431 25 G N 2.452 111.180 108.800 -0.120 0.000 2.543 25 G HA2 0.418 4.374 3.960 -0.006 0.000 0.290 25 G HA3 0.418 4.374 3.960 -0.006 0.000 0.290 25 G C -0.292 174.506 174.900 -0.171 0.000 1.310 25 G CA -0.995 44.041 45.100 -0.106 0.000 1.025 25 G HN 0.896 nan 8.290 nan 0.000 0.502 26 K N -0.895 119.363 120.400 -0.236 0.000 2.219 26 K HA 0.238 4.555 4.320 -0.006 0.000 0.258 26 K C 0.573 176.870 176.600 -0.505 0.000 1.008 26 K CA 0.036 56.059 56.287 -0.440 0.000 0.928 26 K CB 0.395 32.544 32.500 -0.584 0.000 0.983 26 K HN 0.789 nan 8.250 nan 0.000 0.484 27 H N -1.457 117.475 119.070 -0.230 0.000 4.897 27 H HA -0.195 4.357 4.556 -0.006 0.000 0.105 27 H C -0.119 175.202 175.328 -0.012 0.000 0.627 27 H CA 1.246 57.196 56.048 -0.162 0.000 1.200 27 H CB -1.149 28.402 29.762 -0.351 0.000 0.673 27 H HN 0.450 nan 8.280 nan 0.000 0.577 28 S N 1.353 117.053 115.700 -0.000 0.000 2.563 28 S HA 0.237 4.703 4.470 -0.006 0.000 0.294 28 S C -0.072 174.564 174.600 0.060 0.000 1.279 28 S CA 0.491 58.696 58.200 0.008 0.000 1.069 28 S CB 0.060 63.191 63.200 -0.115 0.000 0.828 28 S HN 0.419 nan 8.310 nan 0.000 0.497 29 Y N 1.228 121.551 120.300 0.038 0.000 2.576 29 Y HA 0.751 5.297 4.550 -0.006 0.000 0.346 29 Y C -1.179 174.810 175.900 0.147 0.000 1.018 29 Y CA -1.771 56.377 58.100 0.081 0.000 1.050 29 Y CB 0.833 39.367 38.460 0.123 0.000 1.280 29 Y HN 0.518 nan 8.280 nan 0.000 0.474 30 Y N 1.254 121.647 120.300 0.154 0.000 2.364 30 Y HA 0.600 5.146 4.550 -0.007 0.000 0.340 30 Y C -0.827 175.304 175.900 0.385 0.000 0.975 30 Y CA -1.548 56.651 58.100 0.165 0.000 1.089 30 Y CB 2.252 40.848 38.460 0.226 0.000 1.192 30 Y HN 0.772 nan 8.280 nan 0.000 0.454 31 S N 4.050 119.575 115.700 -0.292 0.000 2.457 31 S HA 0.434 4.900 4.470 -0.006 0.000 0.216 31 S C 0.512 174.530 174.600 -0.971 0.000 1.392 31 S CA 0.149 58.135 58.200 -0.356 0.000 1.102 31 S CB -0.661 62.601 63.200 0.103 0.000 1.114 31 S HN 1.043 nan 8.310 nan 0.000 0.484 32 G N 1.930 109.577 108.800 -1.921 0.000 3.324 32 G HA2 0.063 4.019 3.960 -0.006 0.000 0.251 32 G HA3 0.063 4.019 3.960 -0.006 0.000 0.251 32 G C 0.703 174.970 174.900 -1.054 0.000 1.072 32 G CA -0.261 43.804 45.100 -1.725 0.000 0.787 32 G HN 0.706 nan 8.290 nan 0.000 0.537 33 Y N 1.095 120.720 120.300 -1.124 0.000 2.139 33 Y HA -0.303 4.243 4.550 -0.006 0.000 0.282 33 Y C 2.030 177.668 175.900 -0.437 0.000 1.179 33 Y CA 1.757 59.498 58.100 -0.599 0.000 1.161 33 Y CB -0.051 38.035 38.460 -0.623 0.000 0.970 33 Y HN 0.281 nan 8.280 nan 0.000 0.511 34 Y N -1.273 118.933 120.300 -0.157 0.000 2.616 34 Y HA -0.097 4.449 4.550 -0.007 0.000 0.296 34 Y C 1.335 176.936 175.900 -0.497 0.000 1.154 34 Y CA 1.536 59.487 58.100 -0.248 0.000 1.325 34 Y CB -0.253 38.126 38.460 -0.136 0.000 1.007 34 Y HN 0.333 nan 8.280 nan 0.000 0.542 35 H N -2.838 116.156 119.070 -0.127 0.000 3.058 35 H HA 0.358 4.910 4.556 -0.006 0.000 0.266 35 H C 1.867 177.090 175.328 -0.175 0.000 1.135 35 H CA 0.106 56.084 56.048 -0.117 0.000 1.174 35 H CB 0.776 30.481 29.762 -0.096 0.000 1.581 35 H HN 0.190 nan 8.280 nan 0.000 0.553 36 G N 1.050 109.803 108.800 -0.079 0.000 2.990 36 G HA2 -0.356 3.600 3.960 -0.006 0.000 0.225 36 G HA3 -0.356 3.600 3.960 -0.006 0.000 0.225 36 G C 0.502 175.539 174.900 0.228 0.000 1.304 36 G CA 0.387 45.510 45.100 0.039 0.000 0.816 36 G HN 0.659 nan 8.290 nan 0.000 0.528 37 H N 1.900 121.152 119.070 0.305 0.000 2.551 37 H HA 0.682 5.234 4.556 -0.006 0.000 0.358 37 H C 1.063 176.599 175.328 0.347 0.000 1.151 37 H CA 0.353 56.540 56.048 0.233 0.000 1.374 37 H CB 0.940 30.764 29.762 0.104 0.000 1.473 37 H HN 0.701 nan 8.280 nan 0.000 0.574 38 S N 1.411 117.140 115.700 0.049 0.000 2.634 38 S HA -0.096 4.370 4.470 -0.006 0.000 0.254 38 S C 1.089 175.835 174.600 0.243 0.000 1.299 38 S CA -0.381 57.687 58.200 -0.219 0.000 0.974 38 S CB 0.114 62.557 63.200 -1.262 0.000 1.001 38 S HN 0.645 nan 8.310 nan 0.000 0.584 39 F N 1.304 121.273 119.950 0.032 0.000 2.216 39 F HA -0.079 4.445 4.527 -0.006 0.000 0.300 39 F C 1.956 177.649 175.800 -0.179 0.000 1.085 39 F CA 1.824 59.729 58.000 -0.157 0.000 1.326 39 F CB -0.717 38.207 39.000 -0.126 0.000 1.027 39 F HN 0.592 nan 8.300 nan 0.000 0.497 40 D N 0.328 120.600 120.400 -0.214 0.000 2.149 40 D HA -0.215 4.422 4.640 -0.006 0.000 0.194 40 D C 1.565 177.628 176.300 -0.396 0.000 1.001 40 D CA 1.765 55.589 54.000 -0.294 0.000 0.849 40 D CB -0.375 40.313 40.800 -0.186 0.000 0.939 40 D HN 0.367 nan 8.370 nan 0.000 0.449 41 D N -0.512 119.664 120.400 -0.373 0.000 2.349 41 D HA -0.015 4.621 4.640 -0.006 0.000 0.224 41 D C 1.853 177.792 176.300 -0.602 0.000 1.029 41 D CA 0.022 53.699 54.000 -0.539 0.000 0.879 41 D CB -0.104 40.261 40.800 -0.725 0.000 0.906 41 D HN 0.237 nan 8.370 nan 0.000 0.528 42 C N 0.169 119.172 119.300 -0.496 0.000 2.440 42 C HA -0.012 4.444 4.460 -0.006 0.000 0.278 42 C C 1.339 176.120 174.990 -0.348 0.000 1.295 42 C CA -0.057 58.721 59.018 -0.400 0.000 1.738 42 C CB -0.317 27.051 27.740 -0.621 0.000 1.987 42 C HN 0.017 nan 8.230 nan 0.000 0.492 43 V N 3.170 122.782 119.914 -0.503 0.000 2.338 43 V HA 0.195 4.311 4.120 -0.006 0.000 0.255 43 V C 0.263 176.171 176.094 -0.310 0.000 1.082 43 V CA 0.281 62.375 62.300 -0.343 0.000 0.951 43 V CB -0.502 31.067 31.823 -0.422 0.000 1.102 43 V HN 0.425 nan 8.190 nan 0.000 0.489 44 R N 3.950 124.285 120.500 -0.276 0.000 2.297 44 R HA 0.444 4.780 4.340 -0.006 0.000 0.308 44 R C -0.355 175.741 176.300 -0.340 0.000 1.029 44 R CA -0.635 55.181 56.100 -0.473 0.000 0.929 44 R CB 0.560 30.532 30.300 -0.547 0.000 1.046 44 R HN 0.672 nan 8.270 nan 0.000 0.461 45 Y N -0.560 119.631 120.300 -0.181 0.000 4.366 45 Y HA -0.202 4.344 4.550 -0.006 0.000 0.236 45 Y C -0.480 175.287 175.900 -0.222 0.000 1.142 45 Y CA -0.229 57.739 58.100 -0.220 0.000 2.024 45 Y CB -1.726 36.627 38.460 -0.178 0.000 1.621 45 Y HN 0.472 nan 8.280 nan 0.000 0.694 46 L N 2.696 123.845 121.223 -0.124 0.000 2.314 46 L HA 0.397 4.733 4.340 -0.006 0.000 0.275 46 L C 0.492 177.316 176.870 -0.077 0.000 1.068 46 L CA -0.639 54.160 54.840 -0.068 0.000 0.894 46 L CB -0.013 42.002 42.059 -0.073 0.000 1.275 46 L HN 0.123 nan 8.230 nan 0.000 0.432 47 H N 6.306 125.348 119.070 -0.046 0.000 3.157 47 H HA 0.021 4.573 4.556 -0.006 0.000 0.299 47 H C -1.641 173.664 175.328 -0.038 0.000 0.961 47 H CA -0.445 55.576 56.048 -0.046 0.000 1.428 47 H CB 0.581 30.316 29.762 -0.046 0.000 1.459 47 H HN 0.527 nan 8.280 nan 0.000 0.566 48 P HA -0.062 nan 4.420 nan 0.000 0.240 48 P C 0.983 178.303 177.300 0.033 0.000 1.190 48 P CA 0.718 63.833 63.100 0.026 0.000 0.781 48 P CB 0.360 32.057 31.700 -0.006 0.000 0.931 49 E N -0.730 119.501 120.200 0.051 0.000 2.415 49 E HA 0.052 4.398 4.350 -0.006 0.000 0.197 49 E C 0.924 177.533 176.600 0.016 0.000 1.007 49 E CA 0.041 56.458 56.400 0.028 0.000 0.890 49 E CB -0.100 29.616 29.700 0.026 0.000 0.891 49 E HN -0.021 nan 8.360 nan 0.000 0.496 50 R N 0.959 121.469 120.500 0.017 0.000 2.368 50 R HA 0.191 4.528 4.340 -0.006 0.000 0.302 50 R C -0.412 175.894 176.300 0.010 0.000 1.002 50 R CA -0.301 55.793 56.100 -0.011 0.000 0.929 50 R CB 1.063 31.320 30.300 -0.071 0.000 1.073 50 R HN 0.174 nan 8.270 nan 0.000 0.464 51 D N 0.814 121.219 120.400 0.008 0.000 2.349 51 D HA -0.047 4.589 4.640 -0.006 0.000 0.214 51 D C 0.313 176.626 176.300 0.022 0.000 1.063 51 D CA 0.616 54.624 54.000 0.015 0.000 0.847 51 D CB 0.518 41.324 40.800 0.011 0.000 0.933 51 D HN 0.537 nan 8.370 nan 0.000 0.513 52 D N 0.569 120.985 120.400 0.027 0.000 2.463 52 D HA 0.001 4.637 4.640 -0.006 0.000 0.224 52 D C 0.644 176.991 176.300 0.079 0.000 1.174 52 D CA -0.251 53.774 54.000 0.043 0.000 0.829 52 D CB 0.011 40.836 40.800 0.042 0.000 0.993 52 D HN -0.013 nan 8.370 nan 0.000 0.497 53 V N -3.075 116.889 119.914 0.083 0.000 3.019 53 V HA 0.475 4.591 4.120 -0.006 0.000 0.317 53 V C -0.212 175.944 176.094 0.103 0.000 1.094 53 V CA -1.120 61.263 62.300 0.138 0.000 1.000 53 V CB 1.750 33.663 31.823 0.151 0.000 1.060 53 V HN -0.213 nan 8.190 nan 0.000 0.443 54 D N 1.989 122.463 120.400 0.123 0.000 2.533 54 D HA 0.203 4.839 4.640 -0.006 0.000 0.236 54 D C -0.092 176.241 176.300 0.055 0.000 1.137 54 D CA 0.780 54.824 54.000 0.074 0.000 0.867 54 D CB 0.729 41.575 40.800 0.076 0.000 1.170 54 D HN 0.579 nan 8.370 nan 0.000 0.474 55 K N 0.758 121.174 120.400 0.027 0.000 2.238 55 K HA 0.569 4.885 4.320 -0.006 0.000 0.239 55 K C -0.657 175.938 176.600 -0.009 0.000 0.987 55 K CA -1.047 55.245 56.287 0.008 0.000 0.857 55 K CB 1.767 34.267 32.500 0.001 0.000 1.154 55 K HN 0.166 nan 8.250 nan 0.000 0.439 56 L N 1.445 122.648 121.223 -0.033 0.000 2.333 56 L HA 0.468 4.805 4.340 -0.006 0.000 0.280 56 L C -1.538 175.288 176.870 -0.074 0.000 1.004 56 L CA -0.515 54.289 54.840 -0.060 0.000 0.820 56 L CB 1.801 43.796 42.059 -0.107 0.000 1.247 56 L HN 0.290 nan 8.230 nan 0.000 0.416 57 V N 6.584 126.450 119.914 -0.080 0.000 2.588 57 V HA 0.566 4.682 4.120 -0.006 0.000 0.304 57 V C -0.276 175.744 176.094 -0.123 0.000 1.042 57 V CA -0.391 61.855 62.300 -0.090 0.000 0.877 57 V CB 1.764 33.543 31.823 -0.073 0.000 0.996 57 V HN 0.650 nan 8.190 nan 0.000 0.425 58 I N 3.164 123.646 120.570 -0.147 0.000 2.533 58 I HA 0.602 4.768 4.170 -0.006 0.000 0.290 58 I C 0.883 176.881 176.117 -0.198 0.000 1.056 58 I CA -0.377 60.818 61.300 -0.176 0.000 1.057 58 I CB 2.149 40.023 38.000 -0.210 0.000 1.240 58 I HN 0.725 nan 8.210 nan 0.000 0.423 59 G N 3.266 111.909 108.800 -0.261 0.000 2.570 59 G HA2 0.371 4.327 3.960 -0.006 0.000 0.276 59 G HA3 0.371 4.327 3.960 -0.006 0.000 0.276 59 G C 0.046 174.871 174.900 -0.125 0.000 1.346 59 G CA -0.358 44.522 45.100 -0.367 0.000 1.034 59 G HN 0.668 nan 8.290 nan 0.000 0.512 60 S N -2.089 113.675 115.700 0.106 0.000 2.632 60 S HA 0.448 4.914 4.470 -0.006 0.000 0.267 60 S C -0.066 174.637 174.600 0.171 0.000 1.276 60 S CA -0.170 58.049 58.200 0.032 0.000 0.998 60 S CB 0.567 63.742 63.200 -0.042 0.000 0.953 60 S HN 1.028 nan 8.310 nan 0.000 0.547 61 F N -2.234 117.830 119.950 0.189 0.000 3.074 61 F HA -0.200 4.323 4.527 -0.007 0.000 0.289 61 F C 0.553 176.450 175.800 0.161 0.000 0.863 61 F CA -0.226 57.919 58.000 0.243 0.000 1.121 61 F CB -2.667 36.539 39.000 0.345 0.000 1.169 61 F HN 0.587 nan 8.300 nan 0.000 0.570 62 C N 0.569 119.969 119.300 0.166 0.000 2.466 62 C HA 0.602 5.059 4.460 -0.006 0.000 0.379 62 C C 1.051 176.014 174.990 -0.045 0.000 1.251 62 C CA -0.372 58.688 59.018 0.071 0.000 2.263 62 C CB 1.302 29.030 27.740 -0.020 0.000 2.511 62 C HN 0.427 nan 8.230 nan 0.000 0.573 63 S N 2.669 118.348 115.700 -0.034 0.000 2.498 63 S HA 0.541 5.007 4.470 -0.006 0.000 0.324 63 S C -0.534 174.036 174.600 -0.050 0.000 1.071 63 S CA -0.197 57.843 58.200 -0.266 0.000 1.113 63 S CB 0.165 63.381 63.200 0.026 0.000 0.976 63 S HN 0.511 nan 8.310 nan 0.000 0.462 64 I N 2.985 123.416 120.570 -0.231 0.000 2.362 64 I HA 0.420 4.586 4.170 -0.006 0.000 0.289 64 I C 0.941 177.204 176.117 0.243 0.000 0.994 64 I CA -0.648 60.725 61.300 0.121 0.000 1.158 64 I CB 1.547 39.676 38.000 0.215 0.000 1.315 64 I HN 0.639 nan 8.210 nan 0.000 0.451 65 G N 3.378 112.329 108.800 0.251 0.000 2.562 65 G HA2 0.197 4.153 3.960 -0.006 0.000 0.275 65 G HA3 0.197 4.153 3.960 -0.006 0.000 0.275 65 G C -0.139 174.921 174.900 0.266 0.000 1.196 65 G CA -0.316 44.917 45.100 0.221 0.000 0.908 65 G HN 0.526 nan 8.290 nan 0.000 0.524 66 S N -0.769 115.022 115.700 0.152 0.000 2.544 66 S HA 0.381 4.848 4.470 -0.006 0.000 0.290 66 S C 1.571 176.107 174.600 -0.107 0.000 1.276 66 S CA 1.239 59.525 58.200 0.144 0.000 1.075 66 S CB -0.101 63.269 63.200 0.283 0.000 0.849 66 S HN 2.127 nan 8.310 nan 0.000 0.494 67 G N 2.887 111.478 108.800 -0.348 0.000 2.162 67 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.260 67 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.260 67 G C 0.283 175.004 174.900 -0.298 0.000 0.976 67 G CA 0.147 44.716 45.100 -0.886 0.000 0.655 67 G HN 1.401 nan 8.290 nan 0.000 0.533 68 A N -0.636 122.130 122.820 -0.090 0.000 2.531 68 A HA 0.561 4.877 4.320 -0.006 0.000 0.236 68 A C 0.506 177.942 177.584 -0.246 0.000 1.062 68 A CA 0.831 52.770 52.037 -0.163 0.000 0.760 68 A CB 0.760 19.724 19.000 -0.059 0.000 0.995 68 A HN 1.234 nan 8.150 nan 0.000 0.501 69 V N 2.723 122.392 119.914 -0.409 0.000 2.448 69 V HA 0.436 4.552 4.120 -0.006 0.000 0.295 69 V C -1.095 174.672 176.094 -0.547 0.000 1.025 69 V CA -0.195 61.902 62.300 -0.338 0.000 0.859 69 V CB 1.040 32.734 31.823 -0.215 0.000 0.988 69 V HN 0.652 nan 8.190 nan 0.000 0.431 70 F N 4.773 124.614 119.950 -0.182 0.000 2.332 70 F HA 0.543 5.066 4.527 -0.006 0.000 0.368 70 F C 0.333 176.061 175.800 -0.120 0.000 1.110 70 F CA -0.905 57.013 58.000 -0.137 0.000 1.087 70 F CB 1.272 40.188 39.000 -0.140 0.000 1.235 70 F HN 0.221 nan 8.300 nan 0.000 0.470 71 M N 5.210 124.833 119.600 0.039 0.000 2.194 71 M HA 0.268 4.744 4.480 -0.006 0.000 0.347 71 M C -0.132 176.217 176.300 0.080 0.000 1.439 71 M CA 0.275 55.606 55.300 0.052 0.000 1.131 71 M CB 0.486 33.103 32.600 0.029 0.000 1.733 71 M HN 0.530 nan 8.290 nan 0.000 0.467 72 M N 1.553 121.211 119.600 0.098 0.000 2.768 72 M HA 0.617 5.094 4.480 -0.006 0.000 0.274 72 M C 1.059 177.443 176.300 0.139 0.000 1.076 72 M CA -0.472 54.887 55.300 0.099 0.000 0.928 72 M CB -0.364 32.273 32.600 0.062 0.000 1.596 72 M HN 0.731 nan 8.290 nan 0.000 0.546 73 A N -0.406 122.507 122.820 0.154 0.000 2.861 73 A HA -0.009 4.307 4.320 -0.006 0.000 0.261 73 A C 1.150 178.920 177.584 0.309 0.000 1.351 73 A CA 1.956 54.101 52.037 0.181 0.000 0.904 73 A CB -2.394 16.610 19.000 0.006 0.000 1.076 73 A HN 2.092 nan 8.150 nan 0.000 0.729 74 G N 0.288 109.216 108.800 0.215 0.000 2.622 74 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.307 74 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.307 74 G C 0.474 175.428 174.900 0.090 0.000 1.226 74 G CA 1.062 46.239 45.100 0.129 0.000 0.997 74 G HN 2.230 nan 8.290 nan 0.000 0.551 75 N N 1.369 120.110 118.700 0.069 0.000 2.383 75 N HA 0.112 4.848 4.740 -0.006 0.000 0.192 75 N C 1.038 176.608 175.510 0.100 0.000 1.141 75 N CA 1.249 54.321 53.050 0.037 0.000 0.851 75 N CB 0.069 38.533 38.487 -0.037 0.000 0.976 75 N HN 0.983 nan 8.380 nan 0.000 0.465 76 Q N -1.261 118.609 119.800 0.117 0.000 2.481 76 Q HA -0.210 4.127 4.340 -0.006 0.000 0.272 76 Q C 0.655 176.529 176.000 -0.210 0.000 1.157 76 Q CA 0.599 56.367 55.803 -0.059 0.000 0.935 76 Q CB -1.980 26.678 28.738 -0.133 0.000 1.338 76 Q HN 0.724 nan 8.270 nan 0.000 0.494 77 G N -0.864 107.891 108.800 -0.075 0.000 2.175 77 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.244 77 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.244 77 G C -0.190 174.528 174.900 -0.304 0.000 0.982 77 G CA 0.212 45.216 45.100 -0.160 0.000 0.641 77 G HN 0.570 nan 8.290 nan 0.000 0.527 78 H N 0.922 119.935 119.070 -0.095 0.000 2.594 78 H HA 0.432 4.984 4.556 -0.006 0.000 0.304 78 H C 0.106 175.324 175.328 -0.183 0.000 1.068 78 H CA -0.417 55.560 56.048 -0.119 0.000 1.308 78 H CB 0.774 30.465 29.762 -0.117 0.000 1.409 78 H HN 0.073 nan 8.280 nan 0.000 0.460 79 R N 2.375 122.778 120.500 -0.161 0.000 2.247 79 R HA 0.077 4.413 4.340 -0.006 0.000 0.329 79 R C 1.126 177.354 176.300 -0.120 0.000 1.014 79 R CA -0.238 55.649 56.100 -0.355 0.000 0.907 79 R CB 0.976 30.625 30.300 -1.085 0.000 1.146 79 R HN 0.711 nan 8.270 nan 0.000 0.499 80 S N 0.987 116.642 115.700 -0.075 0.000 2.442 80 S HA -0.171 4.296 4.470 -0.006 0.000 0.236 80 S C 1.159 175.777 174.600 0.030 0.000 1.007 80 S CA 1.374 59.571 58.200 -0.005 0.000 0.965 80 S CB -0.021 63.166 63.200 -0.021 0.000 0.773 80 S HN 0.602 nan 8.310 nan 0.000 0.504 81 D N -0.756 119.640 120.400 -0.006 0.000 2.317 81 D HA -0.052 4.585 4.640 -0.006 0.000 0.211 81 D C 0.204 176.659 176.300 0.258 0.000 0.966 81 D CA -0.018 54.024 54.000 0.070 0.000 0.876 81 D CB -0.388 40.425 40.800 0.021 0.000 0.927 81 D HN 0.419 nan 8.370 nan 0.000 0.519 82 W N 0.799 122.119 121.300 0.033 0.000 2.183 82 W HA 0.385 5.041 4.660 -0.006 0.000 0.348 82 W C 1.902 178.457 176.519 0.059 0.000 1.257 82 W CA -1.610 55.762 57.345 0.046 0.000 1.324 82 W CB 0.299 29.797 29.460 0.065 0.000 1.144 82 W HN -0.256 nan 8.180 nan 0.000 0.622 83 I N 0.889 121.621 120.570 0.271 0.000 2.264 83 I HA -0.250 3.917 4.170 -0.006 0.000 0.248 83 I C 1.238 177.476 176.117 0.202 0.000 1.111 83 I CA 1.527 62.929 61.300 0.169 0.000 1.382 83 I CB -0.435 37.618 38.000 0.087 0.000 1.060 83 I HN 0.179 nan 8.210 nan 0.000 0.418 84 S N -0.702 115.173 115.700 0.292 0.000 2.500 84 S HA 0.232 4.699 4.470 -0.006 0.000 0.301 84 S C 0.907 175.682 174.600 0.291 0.000 1.092 84 S CA -0.419 57.954 58.200 0.289 0.000 1.030 84 S CB 1.316 64.752 63.200 0.394 0.000 1.031 84 S HN 0.324 nan 8.310 nan 0.000 0.483 85 T N 2.216 116.893 114.554 0.205 0.000 3.118 85 T HA 0.138 4.484 4.350 -0.006 0.000 0.260 85 T C 0.439 175.258 174.700 0.198 0.000 1.139 85 T CA 0.060 62.273 62.100 0.188 0.000 1.085 85 T CB -0.558 68.383 68.868 0.123 0.000 0.934 85 T HN 0.498 nan 8.240 nan 0.000 0.518 86 F N 4.484 124.392 119.950 -0.070 0.000 2.495 86 F HA 0.361 4.884 4.527 -0.006 0.000 0.365 86 F C -2.146 173.387 175.800 -0.446 0.000 1.090 86 F CA -2.763 55.042 58.000 -0.325 0.000 1.235 86 F CB 1.068 39.680 39.000 -0.646 0.000 1.119 86 F HN -0.049 nan 8.300 nan 0.000 0.562 87 P HA 0.094 nan 4.420 nan 0.000 0.225 87 P C 0.297 177.398 177.300 -0.331 0.000 1.813 87 P CA 0.177 62.975 63.100 -0.504 0.000 1.013 87 P CB -0.576 30.811 31.700 -0.521 0.000 1.961 88 F N -0.229 119.708 119.950 -0.022 0.000 2.154 88 F HA -0.177 4.346 4.527 -0.006 0.000 0.301 88 F C 2.103 178.005 175.800 0.170 0.000 1.087 88 F CA 1.337 59.337 58.000 -0.001 0.000 1.274 88 F CB -1.188 37.745 39.000 -0.112 0.000 1.009 88 F HN 0.095 nan 8.300 nan 0.000 0.485 89 F N -0.416 119.615 119.950 0.136 0.000 2.161 89 F HA -0.269 4.254 4.527 -0.006 0.000 0.300 89 F C 1.748 177.393 175.800 -0.259 0.000 1.089 89 F CA 1.542 59.474 58.000 -0.112 0.000 1.282 89 F CB -0.629 38.175 39.000 -0.326 0.000 1.010 89 F HN -0.038 nan 8.300 nan 0.000 0.485 90 Y N -0.757 119.630 120.300 0.145 0.000 2.466 90 Y HA 0.171 4.717 4.550 -0.006 0.000 0.272 90 Y C 0.510 176.418 175.900 0.014 0.000 1.169 90 Y CA -0.206 57.898 58.100 0.007 0.000 1.285 90 Y CB -0.315 38.129 38.460 -0.027 0.000 1.078 90 Y HN -0.101 nan 8.280 nan 0.000 0.523 91 Q N 1.512 121.453 119.800 0.235 0.000 2.360 91 Q HA 0.111 4.447 4.340 -0.006 0.000 0.254 91 Q C -0.926 175.234 176.000 0.266 0.000 0.975 91 Q CA -0.387 55.599 55.803 0.305 0.000 0.912 91 Q CB 1.363 30.430 28.738 0.548 0.000 1.212 91 Q HN 0.299 nan 8.270 nan 0.000 0.452 92 D N 3.305 123.767 120.400 0.104 0.000 2.344 92 D HA 0.092 4.728 4.640 -0.006 0.000 0.253 92 D C -0.609 175.659 176.300 -0.054 0.000 1.255 92 D CA 0.090 54.095 54.000 0.009 0.000 0.894 92 D CB 0.356 41.145 40.800 -0.017 0.000 1.067 92 D HN 0.274 nan 8.370 nan 0.000 0.492 93 N N 3.553 122.162 118.700 -0.152 0.000 2.554 93 N HA 0.044 4.780 4.740 -0.006 0.000 0.271 93 N C -0.292 175.032 175.510 -0.309 0.000 1.081 93 N CA -0.452 52.386 53.050 -0.353 0.000 0.994 93 N CB 1.692 39.645 38.487 -0.890 0.000 1.641 93 N HN 0.197 nan 8.380 nan 0.000 0.511 94 D N 1.259 121.532 120.400 -0.212 0.000 2.221 94 D HA -0.100 4.536 4.640 -0.006 0.000 0.204 94 D C 0.870 177.104 176.300 -0.111 0.000 0.982 94 D CA 1.014 54.938 54.000 -0.127 0.000 0.857 94 D CB 0.337 41.082 40.800 -0.091 0.000 0.934 94 D HN 0.505 nan 8.370 nan 0.000 0.475 95 N N 0.022 118.608 118.700 -0.190 0.000 2.409 95 N HA -0.071 4.665 4.740 -0.006 0.000 0.179 95 N C 0.871 176.480 175.510 0.164 0.000 1.032 95 N CA 0.311 53.326 53.050 -0.058 0.000 0.898 95 N CB -0.068 38.390 38.487 -0.049 0.000 0.971 95 N HN 0.175 nan 8.380 nan 0.000 0.441 96 F N 0.912 120.892 119.950 0.050 0.000 2.731 96 F HA 0.374 4.897 4.527 -0.006 0.000 0.304 96 F C 1.950 177.771 175.800 0.034 0.000 1.133 96 F CA -1.277 56.766 58.000 0.072 0.000 1.380 96 F CB -1.252 37.893 39.000 0.241 0.000 1.079 96 F HN -0.099 nan 8.300 nan 0.000 0.550 97 A N 0.362 123.269 122.820 0.146 0.000 1.896 97 A HA -0.251 4.065 4.320 -0.006 0.000 0.220 97 A C 1.730 179.361 177.584 0.078 0.000 1.206 97 A CA 2.341 54.419 52.037 0.069 0.000 0.647 97 A CB -0.688 18.326 19.000 0.023 0.000 0.828 97 A HN 0.206 nan 8.150 nan 0.000 0.455 98 D N -0.148 120.289 120.400 0.062 0.000 2.325 98 D HA 0.405 5.041 4.640 -0.006 0.000 0.234 98 D C 0.500 176.832 176.300 0.053 0.000 1.122 98 D CA 0.673 54.698 54.000 0.043 0.000 0.850 98 D CB -0.320 40.478 40.800 -0.003 0.000 0.921 98 D HN 0.499 nan 8.370 nan 0.000 0.513 99 A N 0.859 123.755 122.820 0.128 0.000 2.462 99 A HA 0.217 4.533 4.320 -0.006 0.000 0.243 99 A C 0.699 178.416 177.584 0.222 0.000 1.076 99 A CA -0.172 51.966 52.037 0.169 0.000 0.773 99 A CB 0.420 19.615 19.000 0.325 0.000 1.010 99 A HN 0.069 nan 8.150 nan 0.000 0.493 100 R N 1.409 121.944 120.500 0.059 0.000 2.490 100 R HA 0.175 4.511 4.340 -0.006 0.000 0.278 100 R C -0.780 175.469 176.300 -0.086 0.000 1.069 100 R CA -0.734 55.353 56.100 -0.021 0.000 1.080 100 R CB 0.630 30.893 30.300 -0.062 0.000 1.030 100 R HN 0.774 nan 8.270 nan 0.000 0.491 101 D N 1.405 121.419 120.400 -0.643 0.000 2.363 101 D HA 0.015 4.651 4.640 -0.006 0.000 0.263 101 D C 0.924 177.171 176.300 -0.089 0.000 1.258 101 D CA 0.278 53.766 54.000 -0.854 0.000 0.907 101 D CB 0.923 41.056 40.800 -1.112 0.000 1.107 101 D HN 0.685 nan 8.370 nan 0.000 0.495 102 G N 3.614 112.449 108.800 0.058 0.000 2.920 102 G HA2 -0.095 3.861 3.960 -0.006 0.000 0.208 102 G HA3 -0.095 3.861 3.960 -0.006 0.000 0.208 102 G C 0.518 175.342 174.900 -0.128 0.000 1.159 102 G CA -0.385 44.603 45.100 -0.187 0.000 0.784 102 G HN 0.494 nan 8.290 nan 0.000 0.535 103 F N 2.929 122.830 119.950 -0.082 0.000 2.506 103 F HA 0.490 5.013 4.527 -0.007 0.000 0.371 103 F C -0.238 175.499 175.800 -0.105 0.000 1.078 103 F CA -0.628 57.331 58.000 -0.069 0.000 1.195 103 F CB 0.755 39.780 39.000 0.042 0.000 1.099 103 F HN -0.212 nan 8.300 nan 0.000 0.548 104 T N 7.128 121.273 114.554 -0.682 0.000 2.812 104 T HA 0.445 4.792 4.350 -0.006 0.000 0.282 104 T C -0.121 174.109 174.700 -0.783 0.000 0.990 104 T CA -0.701 60.982 62.100 -0.694 0.000 0.960 104 T CB 0.980 69.622 68.868 -0.376 0.000 0.948 104 T HN 0.540 nan 8.240 nan 0.000 0.438 105 R N 1.213 121.268 120.500 -0.742 0.000 2.641 105 R HA 0.328 4.664 4.340 -0.006 0.000 0.269 105 R C 0.916 177.100 176.300 -0.194 0.000 1.074 105 R CA -0.134 55.739 56.100 -0.378 0.000 1.133 105 R CB 0.354 30.512 30.300 -0.236 0.000 1.029 105 R HN 0.517 nan 8.270 nan 0.000 0.488 106 S N 0.499 116.145 115.700 -0.090 0.000 2.539 106 S HA 0.257 4.723 4.470 -0.006 0.000 0.221 106 S C 0.260 174.834 174.600 -0.042 0.000 0.987 106 S CA 0.312 58.474 58.200 -0.063 0.000 0.929 106 S CB 0.855 64.035 63.200 -0.033 0.000 0.832 106 S HN 0.976 nan 8.310 nan 0.000 0.492 107 G N 1.697 110.477 108.800 -0.033 0.000 2.662 107 G HA2 -0.092 3.865 3.960 -0.006 0.000 0.686 107 G HA3 -0.092 3.865 3.960 -0.006 0.000 0.686 107 G C -1.538 173.361 174.900 -0.002 0.000 1.271 107 G CA -1.045 44.043 45.100 -0.019 0.000 0.816 107 G HN 0.154 nan 8.290 nan 0.000 0.608 108 D N 0.195 120.594 120.400 -0.002 0.000 2.400 108 D HA 0.450 5.086 4.640 -0.006 0.000 0.238 108 D C 0.812 177.113 176.300 0.001 0.000 1.157 108 D CA 0.734 54.735 54.000 0.002 0.000 0.889 108 D CB 0.709 41.506 40.800 -0.006 0.000 1.199 108 D HN 0.406 nan 8.370 nan 0.000 0.436 109 T N 2.012 116.571 114.554 0.008 0.000 2.743 109 T HA 0.464 4.810 4.350 -0.006 0.000 0.292 109 T C 0.347 175.043 174.700 -0.006 0.000 0.972 109 T CA -0.434 61.677 62.100 0.019 0.000 0.967 109 T CB 0.245 69.151 68.868 0.064 0.000 0.926 109 T HN 0.129 nan 8.240 nan 0.000 0.459 110 I N 4.789 125.347 120.570 -0.019 0.000 2.389 110 I HA 0.429 4.595 4.170 -0.006 0.000 0.288 110 I C -0.406 175.673 176.117 -0.062 0.000 0.999 110 I CA -0.927 60.341 61.300 -0.052 0.000 1.129 110 I CB 1.544 39.505 38.000 -0.064 0.000 1.288 110 I HN 0.357 nan 8.210 nan 0.000 0.444 111 I N 5.255 125.777 120.570 -0.079 0.000 2.339 111 I HA 0.340 4.506 4.170 -0.006 0.000 0.290 111 I C 1.013 177.031 176.117 -0.165 0.000 0.994 111 I CA -0.095 61.155 61.300 -0.083 0.000 1.191 111 I CB 1.228 39.211 38.000 -0.029 0.000 1.343 111 I HN 0.624 nan 8.210 nan 0.000 0.458 112 G N 5.433 114.118 108.800 -0.192 0.000 2.527 112 G HA2 0.079 4.035 3.960 -0.006 0.000 0.279 112 G HA3 0.079 4.035 3.960 -0.006 0.000 0.279 112 G C -0.160 174.585 174.900 -0.258 0.000 1.374 112 G CA -0.198 44.788 45.100 -0.190 0.000 1.053 112 G HN 0.664 nan 8.290 nan 0.000 0.539 113 H N -1.748 117.182 119.070 -0.233 0.000 2.547 113 H HA 0.292 4.845 4.556 -0.006 0.000 0.362 113 H C 0.311 175.356 175.328 -0.473 0.000 1.181 113 H CA 0.693 56.355 56.048 -0.643 0.000 1.376 113 H CB 0.891 29.604 29.762 -1.749 0.000 1.488 113 H HN 0.623 nan 8.280 nan 0.000 0.583 114 D N 0.132 120.498 120.400 -0.056 0.000 2.723 114 D HA -0.164 4.472 4.640 -0.006 0.000 0.236 114 D C -1.323 175.031 176.300 0.089 0.000 1.138 114 D CA 0.320 54.393 54.000 0.123 0.000 0.676 114 D CB -0.839 40.086 40.800 0.209 0.000 1.069 114 D HN 0.198 nan 8.370 nan 0.000 0.430 115 V N 1.105 121.063 119.914 0.073 0.000 2.427 115 V HA 0.476 4.592 4.120 -0.006 0.000 0.286 115 V C 0.142 176.365 176.094 0.215 0.000 1.034 115 V CA -0.739 61.618 62.300 0.094 0.000 0.893 115 V CB 1.471 33.309 31.823 0.025 0.000 0.982 115 V HN 0.322 nan 8.190 nan 0.000 0.452 116 W N 7.119 128.427 121.300 0.014 0.000 2.329 116 W HA 0.667 5.324 4.660 -0.005 0.000 0.312 116 W C -0.900 175.622 176.519 0.005 0.000 1.054 116 W CA -1.767 55.592 57.345 0.023 0.000 1.245 116 W CB 0.875 30.361 29.460 0.044 0.000 1.255 116 W HN 0.385 nan 8.180 nan 0.000 0.436 117 I N 6.690 127.347 120.570 0.145 0.000 2.362 117 I HA 0.357 4.523 4.170 -0.006 0.000 0.289 117 I C 1.170 177.210 176.117 -0.128 0.000 0.994 117 I CA -0.798 60.473 61.300 -0.048 0.000 1.158 117 I CB 1.021 39.055 38.000 0.057 0.000 1.315 117 I HN 0.540 nan 8.210 nan 0.000 0.451 118 G N 3.404 112.018 108.800 -0.310 0.000 2.606 118 G HA2 0.143 4.099 3.960 -0.006 0.000 0.252 118 G HA3 0.143 4.099 3.960 -0.006 0.000 0.252 118 G C 0.124 174.957 174.900 -0.112 0.000 1.206 118 G CA -0.217 44.716 45.100 -0.279 0.000 0.861 118 G HN 0.515 nan 8.290 nan 0.000 0.561 119 T N -0.261 114.262 114.554 -0.051 0.000 2.933 119 T HA 0.084 4.430 4.350 -0.006 0.000 0.306 119 T C 0.943 175.605 174.700 -0.064 0.000 1.045 119 T CA 1.187 63.279 62.100 -0.013 0.000 1.143 119 T CB -0.204 68.681 68.868 0.028 0.000 1.003 119 T HN 0.758 nan 8.240 nan 0.000 0.540 120 E N -0.067 120.080 120.200 -0.089 0.000 3.065 120 E HA -0.257 4.089 4.350 -0.006 0.000 0.277 120 E C 0.282 176.798 176.600 -0.140 0.000 1.008 120 E CA 0.284 56.613 56.400 -0.119 0.000 0.864 120 E CB -1.905 27.769 29.700 -0.043 0.000 1.439 120 E HN 0.866 nan 8.360 nan 0.000 0.445 121 A N 0.737 123.454 122.820 -0.171 0.000 2.483 121 A HA 0.424 4.740 4.320 -0.006 0.000 0.238 121 A C 0.245 177.666 177.584 -0.272 0.000 1.070 121 A CA 0.371 52.283 52.037 -0.209 0.000 0.770 121 A CB 0.439 19.301 19.000 -0.229 0.000 1.008 121 A HN 0.284 nan 8.150 nan 0.000 0.497 122 M N 3.370 122.823 119.600 -0.246 0.000 2.190 122 M HA 0.444 4.921 4.480 -0.006 0.000 0.312 122 M C -1.608 174.539 176.300 -0.256 0.000 0.990 122 M CA -0.677 54.463 55.300 -0.266 0.000 0.927 122 M CB 0.821 33.316 32.600 -0.175 0.000 1.571 122 M HN 0.508 nan 8.290 nan 0.000 0.427 123 I N 5.803 126.174 120.570 -0.333 0.000 2.315 123 I HA 0.307 4.473 4.170 -0.006 0.000 0.291 123 I C 0.210 176.259 176.117 -0.114 0.000 1.006 123 I CA -0.446 60.724 61.300 -0.216 0.000 1.265 123 I CB 1.006 38.872 38.000 -0.224 0.000 1.387 123 I HN 0.770 nan 8.210 nan 0.000 0.475 124 M N 7.298 126.855 119.600 -0.073 0.000 2.163 124 M HA 0.325 4.801 4.480 -0.006 0.000 0.305 124 M C -2.115 174.180 176.300 -0.010 0.000 1.166 124 M CA -1.913 53.362 55.300 -0.041 0.000 1.132 124 M CB -0.379 32.194 32.600 -0.045 0.000 1.413 124 M HN 0.160 nan 8.290 nan 0.000 0.478 125 P HA 0.131 nan 4.420 nan 0.000 0.266 125 P C 0.638 177.942 177.300 0.006 0.000 1.195 125 P CA 0.736 63.847 63.100 0.019 0.000 0.768 125 P CB 0.291 32.002 31.700 0.019 0.000 0.838 126 G N 1.095 109.903 108.800 0.013 0.000 2.166 126 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.260 126 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.260 126 G C 0.180 175.076 174.900 -0.006 0.000 0.986 126 G CA 0.214 45.314 45.100 -0.000 0.000 0.683 126 G HN 0.719 nan 8.290 nan 0.000 0.527 127 V N -2.328 117.586 119.914 0.000 0.000 2.686 127 V HA 0.878 4.994 4.120 -0.006 0.000 0.295 127 V C 0.109 176.198 176.094 -0.009 0.000 1.057 127 V CA -1.179 61.115 62.300 -0.009 0.000 1.012 127 V CB 1.689 33.502 31.823 -0.017 0.000 1.006 127 V HN 0.154 nan 8.190 nan 0.000 0.477 128 K N 5.106 125.492 120.400 -0.023 0.000 2.206 128 K HA 0.713 5.030 4.320 -0.006 0.000 0.264 128 K C -0.794 175.777 176.600 -0.049 0.000 0.967 128 K CA -0.263 56.000 56.287 -0.039 0.000 0.844 128 K CB 1.577 34.050 32.500 -0.045 0.000 1.099 128 K HN 0.792 nan 8.250 nan 0.000 0.441 129 I N 2.066 122.595 120.570 -0.069 0.000 2.418 129 I HA 0.370 4.537 4.170 -0.006 0.000 0.287 129 I C 0.578 176.605 176.117 -0.151 0.000 1.008 129 I CA -1.063 60.189 61.300 -0.079 0.000 1.104 129 I CB 2.124 40.095 38.000 -0.048 0.000 1.264 129 I HN 0.611 nan 8.210 nan 0.000 0.438 130 G N 4.206 112.912 108.800 -0.157 0.000 2.539 130 G HA2 0.213 4.169 3.960 -0.006 0.000 0.258 130 G HA3 0.213 4.169 3.960 -0.006 0.000 0.258 130 G C -0.011 174.707 174.900 -0.305 0.000 1.202 130 G CA -0.382 44.554 45.100 -0.272 0.000 0.851 130 G HN 0.574 nan 8.290 nan 0.000 0.556 131 H N -0.080 118.851 119.070 -0.231 0.000 3.016 131 H HA 0.135 4.688 4.556 -0.006 0.000 0.345 131 H C 1.661 176.613 175.328 -0.627 0.000 1.066 131 H CA 1.096 56.884 56.048 -0.433 0.000 1.390 131 H CB 0.376 29.850 29.762 -0.479 0.000 1.344 131 H HN 1.057 nan 8.280 nan 0.000 0.605 132 G N 0.514 109.026 108.800 -0.480 0.000 2.168 132 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.263 132 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.263 132 G C 0.560 175.261 174.900 -0.332 0.000 0.977 132 G CA 0.433 45.127 45.100 -0.677 0.000 0.659 132 G HN 0.965 nan 8.290 nan 0.000 0.533 133 A N -0.538 122.171 122.820 -0.184 0.000 2.351 133 A HA 0.743 5.059 4.320 -0.006 0.000 0.257 133 A C 0.318 177.910 177.584 0.013 0.000 1.087 133 A CA 0.057 52.058 52.037 -0.061 0.000 0.798 133 A CB 0.496 19.456 19.000 -0.066 0.000 1.033 133 A HN 0.804 nan 8.150 nan 0.000 0.488 134 I N 2.224 122.789 120.570 -0.008 0.000 2.436 134 I HA 0.250 4.416 4.170 -0.006 0.000 0.289 134 I C -0.943 175.082 176.117 -0.155 0.000 1.010 134 I CA -0.542 60.737 61.300 -0.035 0.000 1.098 134 I CB 1.660 39.652 38.000 -0.013 0.000 1.266 134 I HN 0.347 nan 8.210 nan 0.000 0.434 135 I N 5.638 126.087 120.570 -0.202 0.000 2.307 135 I HA 0.374 4.540 4.170 -0.006 0.000 0.289 135 I C 0.869 176.789 176.117 -0.327 0.000 1.021 135 I CA -0.674 60.491 61.300 -0.226 0.000 1.224 135 I CB 0.757 38.653 38.000 -0.174 0.000 1.376 135 I HN 0.553 nan 8.210 nan 0.000 0.470 136 A N 5.067 127.710 122.820 -0.295 0.000 2.520 136 A HA 0.241 4.558 4.320 -0.006 0.000 0.235 136 A C 0.891 178.316 177.584 -0.265 0.000 1.065 136 A CA 0.007 51.860 52.037 -0.306 0.000 0.764 136 A CB -0.070 18.795 19.000 -0.225 0.000 1.002 136 A HN 0.744 nan 8.150 nan 0.000 0.502 137 S N 1.667 117.213 115.700 -0.257 0.000 2.554 137 S HA 0.138 4.604 4.470 -0.006 0.000 0.290 137 S C 1.040 175.553 174.600 -0.145 0.000 1.309 137 S CA 0.156 58.248 58.200 -0.181 0.000 1.047 137 S CB 0.130 63.244 63.200 -0.143 0.000 0.828 137 S HN 0.766 nan 8.310 nan 0.000 0.509 138 R N -0.678 119.747 120.500 -0.124 0.000 4.016 138 R HA -0.150 4.186 4.340 -0.006 0.000 0.385 138 R C 0.166 176.397 176.300 -0.115 0.000 1.158 138 R CA 0.701 56.738 56.100 -0.106 0.000 1.117 138 R CB -2.708 27.543 30.300 -0.083 0.000 1.635 138 R HN 0.629 nan 8.270 nan 0.000 0.560 139 S N 0.194 115.811 115.700 -0.138 0.000 2.558 139 S HA 0.160 4.626 4.470 -0.006 0.000 0.287 139 S C 0.585 175.107 174.600 -0.131 0.000 1.321 139 S CA 0.027 58.146 58.200 -0.135 0.000 1.048 139 S CB 1.065 64.172 63.200 -0.155 0.000 0.844 139 S HN 0.139 nan 8.310 nan 0.000 0.512 140 V N 4.540 124.386 119.914 -0.112 0.000 2.304 140 V HA 0.263 4.379 4.120 -0.006 0.000 0.278 140 V C -0.338 175.695 176.094 -0.101 0.000 1.018 140 V CA -0.680 61.555 62.300 -0.109 0.000 0.814 140 V CB 1.265 33.035 31.823 -0.088 0.000 1.021 140 V HN 0.635 nan 8.190 nan 0.000 0.440 141 V N 4.640 124.486 119.914 -0.113 0.000 2.368 141 V HA 0.247 4.363 4.120 -0.006 0.000 0.266 141 V C 1.339 177.388 176.094 -0.075 0.000 1.045 141 V CA 0.466 62.709 62.300 -0.095 0.000 0.899 141 V CB 1.050 32.812 31.823 -0.102 0.000 1.006 141 V HN 1.005 nan 8.190 nan 0.000 0.470 142 T N 1.158 115.676 114.554 -0.061 0.000 2.990 142 T HA 0.254 4.600 4.350 -0.006 0.000 0.250 142 T C 0.413 175.089 174.700 -0.039 0.000 1.041 142 T CA -0.121 61.949 62.100 -0.049 0.000 1.010 142 T CB 0.164 69.004 68.868 -0.046 0.000 1.003 142 T HN 0.671 nan 8.240 nan 0.000 0.499 143 K N 0.378 120.756 120.400 -0.037 0.000 2.495 143 K HA 0.591 4.907 4.320 -0.006 0.000 0.268 143 K C -1.789 174.795 176.600 -0.026 0.000 1.008 143 K CA -1.141 55.129 56.287 -0.028 0.000 0.882 143 K CB 0.785 33.271 32.500 -0.023 0.000 1.443 143 K HN -0.233 nan 8.250 nan 0.000 0.447 144 D N 0.937 121.326 120.400 -0.020 0.000 2.506 144 D HA 0.094 4.730 4.640 -0.006 0.000 0.234 144 D C -0.472 175.821 176.300 -0.011 0.000 1.143 144 D CA 0.078 54.068 54.000 -0.017 0.000 0.871 144 D CB 0.707 41.500 40.800 -0.013 0.000 1.190 144 D HN 0.234 nan 8.370 nan 0.000 0.459 145 V N 1.543 121.447 119.914 -0.017 0.000 2.495 145 V HA 0.560 4.676 4.120 -0.006 0.000 0.298 145 V C 0.469 176.574 176.094 0.018 0.000 1.031 145 V CA -1.023 61.272 62.300 -0.009 0.000 0.871 145 V CB 1.577 33.376 31.823 -0.039 0.000 0.988 145 V HN 0.703 nan 8.190 nan 0.000 0.432 146 A N 6.916 129.789 122.820 0.089 0.000 2.351 146 A HA 0.670 4.986 4.320 -0.006 0.000 0.257 146 A C -2.459 175.236 177.584 0.185 0.000 1.087 146 A CA -1.368 50.772 52.037 0.172 0.000 0.798 146 A CB -0.128 19.079 19.000 0.345 0.000 1.033 146 A HN 0.665 nan 8.150 nan 0.000 0.488 147 P HA 0.103 nan 4.420 nan 0.000 0.264 147 P C -0.593 176.954 177.300 0.411 0.000 1.183 147 P CA 0.987 64.196 63.100 0.181 0.000 0.763 147 P CB -0.176 31.689 31.700 0.275 0.000 0.807 148 Y N -1.441 119.011 120.300 0.255 0.000 4.753 148 Y HA -0.276 4.270 4.550 -0.007 0.000 0.232 148 Y C 0.850 176.907 175.900 0.261 0.000 1.029 148 Y CA 0.890 59.156 58.100 0.276 0.000 1.996 148 Y CB -1.946 36.730 38.460 0.360 0.000 1.602 148 Y HN 0.416 nan 8.280 nan 0.000 0.621 149 E N 0.819 121.174 120.200 0.259 0.000 2.313 149 E HA 0.465 4.811 4.350 -0.006 0.000 0.276 149 E C -0.568 175.935 176.600 -0.161 0.000 1.031 149 E CA -0.427 55.919 56.400 -0.090 0.000 0.857 149 E CB 0.883 30.490 29.700 -0.155 0.000 1.040 149 E HN 0.073 nan 8.360 nan 0.000 0.408 150 V N 5.876 125.613 119.914 -0.296 0.000 2.364 150 V HA 0.263 4.380 4.120 -0.006 0.000 0.272 150 V C 0.179 176.077 176.094 -0.327 0.000 1.036 150 V CA -0.519 61.625 62.300 -0.260 0.000 0.880 150 V CB 0.647 32.334 31.823 -0.226 0.000 0.991 150 V HN 0.521 nan 8.190 nan 0.000 0.460 151 V N 2.312 122.083 119.914 -0.239 0.000 3.046 151 V HA 1.152 5.268 4.120 -0.006 0.000 0.316 151 V C 0.096 176.077 176.094 -0.188 0.000 1.104 151 V CA -0.187 61.985 62.300 -0.213 0.000 1.006 151 V CB 1.842 33.573 31.823 -0.152 0.000 1.058 151 V HN 1.055 nan 8.190 nan 0.000 0.440 152 G N -0.179 108.525 108.800 -0.160 0.000 2.576 152 G HA2 0.724 4.680 3.960 -0.006 0.000 0.290 152 G HA3 0.724 4.680 3.960 -0.006 0.000 0.290 152 G C -0.618 174.214 174.900 -0.113 0.000 1.442 152 G CA 0.257 45.270 45.100 -0.145 0.000 0.792 152 G HN 2.166 nan 8.290 nan 0.000 0.491 153 S N -1.488 114.149 115.700 -0.105 0.000 4.121 153 S HA 0.017 4.484 4.470 -0.006 0.000 0.643 153 S C -1.162 173.390 174.600 -0.080 0.000 1.211 153 S CA 0.505 58.655 58.200 -0.084 0.000 1.379 153 S CB -0.811 62.347 63.200 -0.071 0.000 0.324 153 S HN 2.369 nan 8.310 nan 0.000 1.777 154 N N 2.005 120.665 118.700 -0.067 0.000 2.581 154 N HA 0.568 5.304 4.740 -0.006 0.000 0.279 154 N C -2.452 173.026 175.510 -0.052 0.000 1.124 154 N CA -1.161 51.851 53.050 -0.063 0.000 0.833 154 N CB 1.204 39.653 38.487 -0.063 0.000 1.338 154 N HN 0.647 nan 8.380 nan 0.000 0.533 155 P HA 0.318 nan 4.420 nan 0.000 0.272 155 P C -0.528 176.736 177.300 -0.060 0.000 1.230 155 P CA -0.526 62.541 63.100 -0.055 0.000 0.788 155 P CB 0.681 32.353 31.700 -0.047 0.000 0.949 156 A N 1.903 124.682 122.820 -0.069 0.000 2.371 156 A HA 0.514 4.831 4.320 -0.006 0.000 0.257 156 A C 0.425 177.972 177.584 -0.063 0.000 1.089 156 A CA -0.210 51.780 52.037 -0.078 0.000 0.794 156 A CB 0.090 19.033 19.000 -0.095 0.000 1.029 156 A HN 0.707 nan 8.150 nan 0.000 0.488 157 K N 1.334 121.693 120.400 -0.067 0.000 2.512 157 K HA 0.414 4.730 4.320 -0.006 0.000 0.263 157 K C -0.824 175.743 176.600 -0.054 0.000 0.966 157 K CA -0.885 55.379 56.287 -0.039 0.000 0.851 157 K CB 0.827 33.313 32.500 -0.023 0.000 1.395 157 K HN 0.711 nan 8.250 nan 0.000 0.440 158 H N 1.137 120.139 119.070 -0.112 0.000 3.167 158 H HA -0.011 4.541 4.556 -0.006 0.000 0.306 158 H C 0.233 175.474 175.328 -0.144 0.000 0.965 158 H CA 0.921 56.875 56.048 -0.158 0.000 1.408 158 H CB 0.215 29.891 29.762 -0.143 0.000 1.406 158 H HN 0.636 nan 8.280 nan 0.000 0.576 159 I N 3.709 123.875 120.570 -0.672 0.000 3.136 159 I HA 0.138 4.304 4.170 -0.006 0.000 0.262 159 I C 0.454 176.200 176.117 -0.619 0.000 1.132 159 I CA 0.374 61.391 61.300 -0.472 0.000 1.450 159 I CB 0.071 37.890 38.000 -0.302 0.000 1.315 159 I HN 0.603 nan 8.210 nan 0.000 0.460 160 K N -0.421 119.462 120.400 -0.861 0.000 2.680 160 K HA 0.366 4.682 4.320 -0.006 0.000 0.295 160 K C -1.601 174.704 176.600 -0.492 0.000 1.052 160 K CA -0.784 55.209 56.287 -0.490 0.000 0.863 160 K CB 1.146 33.548 32.500 -0.163 0.000 1.549 160 K HN -0.262 nan 8.250 nan 0.000 0.391 161 F N 1.059 121.036 119.950 0.045 0.000 2.425 161 F HA 0.479 5.003 4.527 -0.007 0.000 0.331 161 F C 1.717 177.499 175.800 -0.030 0.000 1.085 161 F CA -0.784 57.256 58.000 0.066 0.000 1.028 161 F CB 1.640 40.726 39.000 0.143 0.000 1.177 161 F HN 0.469 nan 8.300 nan 0.000 0.487 162 R N 0.769 121.320 120.500 0.086 0.000 2.148 162 R HA 0.073 4.409 4.340 -0.006 0.000 0.223 162 R C -0.782 175.222 176.300 -0.493 0.000 1.088 162 R CA 1.028 56.914 56.100 -0.356 0.000 0.985 162 R CB 0.108 30.006 30.300 -0.670 0.000 0.880 162 R HN 0.357 nan 8.270 nan 0.000 0.451 163 F N -1.854 118.201 119.950 0.174 0.000 2.685 163 F HA 0.197 4.721 4.527 -0.006 0.000 0.315 163 F C 0.276 176.097 175.800 0.035 0.000 1.126 163 F CA -1.620 56.416 58.000 0.059 0.000 0.950 163 F CB 0.774 39.742 39.000 -0.052 0.000 1.360 163 F HN -0.206 nan 8.300 nan 0.000 0.469 164 S N -0.006 115.817 115.700 0.205 0.000 2.587 164 S HA 0.058 4.524 4.470 -0.006 0.000 0.260 164 S C 0.493 175.093 174.600 0.000 0.000 1.353 164 S CA -0.211 58.032 58.200 0.072 0.000 0.995 164 S CB 0.521 63.740 63.200 0.033 0.000 0.912 164 S HN 0.555 nan 8.310 nan 0.000 0.568 165 D N 0.797 121.163 120.400 -0.057 0.000 2.117 165 D HA -0.087 4.549 4.640 -0.006 0.000 0.197 165 D C 2.061 178.306 176.300 -0.091 0.000 0.987 165 D CA 1.073 55.012 54.000 -0.101 0.000 0.829 165 D CB -0.784 39.950 40.800 -0.110 0.000 0.961 165 D HN 0.352 nan 8.370 nan 0.000 0.460 166 V N 1.290 121.154 119.914 -0.084 0.000 2.252 166 V HA -0.275 3.842 4.120 -0.006 0.000 0.249 166 V C 2.251 178.237 176.094 -0.179 0.000 1.056 166 V CA 1.914 64.144 62.300 -0.116 0.000 1.022 166 V CB -0.539 31.225 31.823 -0.097 0.000 0.641 166 V HN 0.241 nan 8.190 nan 0.000 0.445 167 E N -0.313 119.787 120.200 -0.167 0.000 2.153 167 E HA -0.182 4.164 4.350 -0.006 0.000 0.194 167 E C 2.136 178.560 176.600 -0.292 0.000 0.988 167 E CA 1.378 57.622 56.400 -0.260 0.000 0.811 167 E CB -0.203 29.331 29.700 -0.277 0.000 0.746 167 E HN 0.585 nan 8.360 nan 0.000 0.466 168 I N 1.106 121.562 120.570 -0.190 0.000 2.202 168 I HA -0.247 3.919 4.170 -0.006 0.000 0.242 168 I C 2.583 178.636 176.117 -0.107 0.000 1.091 168 I CA 0.882 62.071 61.300 -0.186 0.000 1.368 168 I CB -0.327 37.652 38.000 -0.035 0.000 1.058 168 I HN 0.081 nan 8.210 nan 0.000 0.410 169 A N 0.754 123.515 122.820 -0.099 0.000 1.908 169 A HA -0.260 4.056 4.320 -0.006 0.000 0.218 169 A C 2.350 179.845 177.584 -0.148 0.000 1.181 169 A CA 1.887 53.878 52.037 -0.076 0.000 0.627 169 A CB -0.654 18.298 19.000 -0.081 0.000 0.818 169 A HN 0.352 nan 8.150 nan 0.000 0.445 170 M N -0.769 118.640 119.600 -0.319 0.000 2.086 170 M HA -0.126 4.350 4.480 -0.006 0.000 0.261 170 M C 2.160 178.310 176.300 -0.249 0.000 1.067 170 M CA 1.483 56.461 55.300 -0.538 0.000 1.116 170 M CB -0.561 31.522 32.600 -0.861 0.000 1.348 170 M HN 0.381 nan 8.290 nan 0.000 0.407 171 L N 0.002 121.094 121.223 -0.219 0.000 1.989 171 L HA -0.240 4.097 4.340 -0.006 0.000 0.211 171 L C 2.388 179.211 176.870 -0.078 0.000 1.071 171 L CA 1.326 56.080 54.840 -0.144 0.000 0.749 171 L CB -0.749 41.241 42.059 -0.115 0.000 0.890 171 L HN 0.323 nan 8.230 nan 0.000 0.431 172 L N -0.572 120.714 121.223 0.106 0.000 2.083 172 L HA -0.231 4.105 4.340 -0.006 0.000 0.209 172 L C 2.610 179.520 176.870 0.066 0.000 1.083 172 L CA 1.317 56.291 54.840 0.224 0.000 0.752 172 L CB -0.507 41.724 42.059 0.287 0.000 0.899 172 L HN 0.336 nan 8.230 nan 0.000 0.433 173 E N 0.802 121.004 120.200 0.004 0.000 2.047 173 E HA -0.257 4.090 4.350 -0.006 0.000 0.191 173 E C 2.289 178.735 176.600 -0.257 0.000 0.987 173 E CA 1.564 57.971 56.400 0.010 0.000 0.799 173 E CB -0.049 29.747 29.700 0.160 0.000 0.752 173 E HN 0.547 nan 8.360 nan 0.000 0.449 174 M N -0.984 118.275 119.600 -0.569 0.000 2.506 174 M HA 0.296 4.772 4.480 -0.006 0.000 0.260 174 M C 0.945 176.748 176.300 -0.828 0.000 1.104 174 M CA 0.973 55.556 55.300 -1.195 0.000 1.112 174 M CB 0.117 32.024 32.600 -1.155 0.000 1.401 174 M HN -0.013 nan 8.290 nan 0.000 0.473 175 A N 2.686 124.954 122.820 -0.920 0.000 2.261 175 A HA -0.174 4.142 4.320 -0.006 0.000 0.282 175 A C 0.799 177.257 177.584 -1.876 0.000 1.403 175 A CA 1.102 52.215 52.037 -1.541 0.000 0.753 175 A CB -2.510 16.084 19.000 -0.678 0.000 1.125 175 A HN 1.004 nan 8.150 nan 0.000 0.358 176 W N 0.014 120.075 121.300 -2.065 0.000 2.364 176 W HA -0.162 4.494 4.660 -0.005 0.000 0.281 176 W C 1.375 177.061 176.519 -1.389 0.000 1.219 176 W CA 1.331 57.239 57.345 -2.396 0.000 1.220 176 W CB -1.239 26.937 29.460 -2.139 0.000 1.127 176 W HN 0.945 nan 8.180 nan 0.000 0.556 177 W N 2.174 122.659 121.300 -1.358 0.000 2.387 177 W HA -0.044 4.613 4.660 -0.005 0.000 0.272 177 W C 1.132 177.467 176.519 -0.306 0.000 1.224 177 W CA 1.442 58.234 57.345 -0.922 0.000 1.210 177 W CB -1.913 26.866 29.460 -1.134 0.000 1.125 177 W HN -0.084 nan 8.180 nan 0.000 0.572 178 N N -1.401 117.104 118.700 -0.324 0.000 2.280 178 N HA -0.024 4.712 4.740 -0.006 0.000 0.192 178 N C 0.084 175.719 175.510 0.208 0.000 1.109 178 N CA -0.474 52.583 53.050 0.011 0.000 0.855 178 N CB -0.175 38.322 38.487 0.018 0.000 0.974 178 N HN -0.115 nan 8.380 nan 0.000 0.482 179 W N 2.840 124.177 121.300 0.062 0.000 2.187 179 W HA 0.125 4.782 4.660 -0.005 0.000 0.348 179 W C -1.858 174.687 176.519 0.042 0.000 1.282 179 W CA -2.235 55.181 57.345 0.118 0.000 1.271 179 W CB -0.859 28.803 29.460 0.336 0.000 1.170 179 W HN -0.034 nan 8.180 nan 0.000 0.583 180 P HA -0.065 nan 4.420 nan 0.000 0.266 180 P C 0.845 178.252 177.300 0.178 0.000 1.193 180 P CA 0.324 63.393 63.100 -0.050 0.000 0.770 180 P CB 0.666 32.105 31.700 -0.434 0.000 0.836 181 E N 0.868 121.172 120.200 0.173 0.000 2.070 181 E HA -0.244 4.102 4.350 -0.006 0.000 0.197 181 E C 1.956 178.698 176.600 0.237 0.000 1.004 181 E CA 1.835 58.371 56.400 0.227 0.000 0.805 181 E CB -0.407 29.397 29.700 0.174 0.000 0.744 181 E HN 0.536 nan 8.360 nan 0.000 0.451 182 S N 0.286 116.100 115.700 0.191 0.000 2.393 182 S HA -0.235 4.231 4.470 -0.006 0.000 0.235 182 S C 1.662 176.492 174.600 0.383 0.000 1.061 182 S CA 1.838 60.177 58.200 0.232 0.000 1.129 182 S CB -0.395 62.916 63.200 0.184 0.000 1.011 182 S HN 0.382 nan 8.310 nan 0.000 0.436 183 W N 1.026 122.387 121.300 0.102 0.000 2.379 183 W HA 0.127 4.783 4.660 -0.007 0.000 0.307 183 W C 2.364 179.034 176.519 0.251 0.000 1.200 183 W CA 0.356 57.755 57.345 0.089 0.000 1.297 183 W CB -1.593 27.861 29.460 -0.011 0.000 1.140 183 W HN 0.378 nan 8.180 nan 0.000 0.507 184 L N 1.351 122.936 121.223 0.604 0.000 1.997 184 L HA -0.257 4.079 4.340 -0.006 0.000 0.216 184 L C 2.502 179.515 176.870 0.239 0.000 1.074 184 L CA 2.408 57.509 54.840 0.435 0.000 0.763 184 L CB -1.034 41.248 42.059 0.372 0.000 0.890 184 L HN -0.030 nan 8.230 nan 0.000 0.434 185 K N -0.859 119.668 120.400 0.211 0.000 2.057 185 K HA -0.221 4.095 4.320 -0.006 0.000 0.207 185 K C 2.106 178.762 176.600 0.094 0.000 1.049 185 K CA 1.559 57.922 56.287 0.128 0.000 0.931 185 K CB -0.241 32.332 32.500 0.123 0.000 0.714 185 K HN 0.396 nan 8.250 nan 0.000 0.440 186 E N 0.070 120.336 120.200 0.110 0.000 2.267 186 E HA -0.122 4.224 4.350 -0.006 0.000 0.197 186 E C 0.659 177.276 176.600 0.027 0.000 0.998 186 E CA 1.277 57.706 56.400 0.049 0.000 0.830 186 E CB 0.165 29.874 29.700 0.014 0.000 0.751 186 E HN 0.311 nan 8.360 nan 0.000 0.491 187 S N -0.541 115.198 115.700 0.065 0.000 2.629 187 S HA 0.128 4.594 4.470 -0.006 0.000 0.236 187 S C 1.434 176.012 174.600 -0.038 0.000 1.010 187 S CA -0.422 57.806 58.200 0.047 0.000 0.981 187 S CB 0.317 63.647 63.200 0.217 0.000 0.919 187 S HN 0.105 nan 8.310 nan 0.000 0.514 188 M N 2.061 121.635 119.600 -0.045 0.000 2.108 188 M HA -0.175 4.301 4.480 -0.006 0.000 0.257 188 M C 2.088 178.332 176.300 -0.093 0.000 1.071 188 M CA 1.738 56.985 55.300 -0.088 0.000 1.093 188 M CB -1.242 31.328 32.600 -0.050 0.000 1.345 188 M HN 0.420 nan 8.290 nan 0.000 0.403 189 Q N -1.008 118.755 119.800 -0.063 0.000 2.079 189 Q HA -0.088 4.248 4.340 -0.006 0.000 0.200 189 Q C 2.193 178.150 176.000 -0.071 0.000 0.974 189 Q CA 1.832 57.600 55.803 -0.058 0.000 0.840 189 Q CB -0.036 28.678 28.738 -0.041 0.000 0.898 189 Q HN 0.468 nan 8.270 nan 0.000 0.430 190 S N 0.944 116.600 115.700 -0.074 0.000 2.368 190 S HA -0.101 4.365 4.470 -0.006 0.000 0.225 190 S C 1.873 176.392 174.600 -0.136 0.000 1.030 190 S CA 0.907 59.058 58.200 -0.082 0.000 0.999 190 S CB -0.203 62.963 63.200 -0.056 0.000 0.844 190 S HN 0.285 nan 8.310 nan 0.000 0.459 191 L N 0.580 121.679 121.223 -0.207 0.000 2.265 191 L HA -0.055 4.281 4.340 -0.006 0.000 0.215 191 L C 0.736 177.479 176.870 -0.212 0.000 1.117 191 L CA 0.433 55.076 54.840 -0.328 0.000 0.782 191 L CB -0.429 41.305 42.059 -0.542 0.000 0.914 191 L HN 0.354 nan 8.230 nan 0.000 0.441 192 C N 0.309 119.526 119.300 -0.139 0.000 2.339 192 C HA 0.407 4.864 4.460 -0.006 0.000 0.361 192 C C 0.897 175.856 174.990 -0.050 0.000 1.378 192 C CA -0.658 58.310 59.018 -0.084 0.000 1.763 192 C CB -1.799 25.897 27.740 -0.073 0.000 2.632 192 C HN 0.503 nan 8.230 nan 0.000 0.576 193 S N -0.747 114.925 115.700 -0.046 0.000 2.643 193 S HA 0.487 4.954 4.470 -0.006 0.000 0.270 193 S C 0.124 174.720 174.600 -0.007 0.000 1.166 193 S CA -0.003 58.185 58.200 -0.021 0.000 0.815 193 S CB 1.043 64.223 63.200 -0.033 0.000 1.139 193 S HN 0.455 nan 8.310 nan 0.000 0.472 194 S N -1.026 114.682 115.700 0.012 0.000 2.582 194 S HA 0.232 4.698 4.470 -0.006 0.000 0.234 194 S C -0.114 174.455 174.600 -0.052 0.000 0.961 194 S CA -0.019 58.198 58.200 0.028 0.000 0.953 194 S CB -0.499 62.758 63.200 0.096 0.000 0.800 194 S HN 0.675 nan 8.310 nan 0.000 0.471 195 D N 2.228 122.590 120.400 -0.064 0.000 2.741 195 D HA 0.238 4.874 4.640 -0.006 0.000 0.233 195 D C 1.259 177.500 176.300 -0.098 0.000 1.160 195 D CA -0.547 53.412 54.000 -0.067 0.000 1.003 195 D CB -0.431 40.346 40.800 -0.038 0.000 1.064 195 D HN 0.240 nan 8.370 nan 0.000 0.503 196 I N 0.406 120.866 120.570 -0.184 0.000 2.127 196 I HA -0.243 3.923 4.170 -0.006 0.000 0.241 196 I C 2.145 178.219 176.117 -0.072 0.000 1.075 196 I CA 1.096 62.265 61.300 -0.218 0.000 1.334 196 I CB -0.659 37.091 38.000 -0.416 0.000 1.040 196 I HN 0.432 nan 8.210 nan 0.000 0.405 197 E N 1.335 121.502 120.200 -0.056 0.000 2.058 197 E HA -0.186 4.161 4.350 -0.006 0.000 0.194 197 E C 2.345 179.010 176.600 0.109 0.000 0.997 197 E CA 1.577 57.999 56.400 0.037 0.000 0.801 197 E CB -0.327 29.378 29.700 0.009 0.000 0.746 197 E HN 0.467 nan 8.360 nan 0.000 0.450 198 G N 1.295 110.123 108.800 0.046 0.000 2.440 198 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.218 198 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.218 198 G C 1.500 176.434 174.900 0.055 0.000 1.154 198 G CA 0.919 46.041 45.100 0.037 0.000 0.767 198 G HN 0.297 nan 8.290 nan 0.000 0.552 199 L N -0.488 120.775 121.223 0.065 0.000 2.017 199 L HA -0.015 4.321 4.340 -0.006 0.000 0.208 199 L C 2.464 179.468 176.870 0.225 0.000 1.073 199 L CA 1.665 56.574 54.840 0.115 0.000 0.745 199 L CB -1.013 41.099 42.059 0.087 0.000 0.894 199 L HN 0.349 nan 8.230 nan 0.000 0.432 200 Y N -0.207 120.160 120.300 0.110 0.000 2.070 200 Y HA -0.294 4.252 4.550 -0.006 0.000 0.280 200 Y C 2.372 178.413 175.900 0.235 0.000 1.148 200 Y CA 2.216 60.440 58.100 0.208 0.000 1.125 200 Y CB -0.513 38.011 38.460 0.107 0.000 0.975 200 Y HN 0.180 nan 8.280 nan 0.000 0.492 201 L N 0.162 121.447 121.223 0.103 0.000 2.043 201 L HA -0.313 4.023 4.340 -0.006 0.000 0.212 201 L C 2.530 179.334 176.870 -0.110 0.000 1.075 201 L CA 1.699 56.512 54.840 -0.044 0.000 0.752 201 L CB -0.839 41.231 42.059 0.019 0.000 0.891 201 L HN 0.375 nan 8.230 nan 0.000 0.432 202 N N -0.443 118.219 118.700 -0.062 0.000 2.043 202 N HA -0.268 4.468 4.740 -0.006 0.000 0.193 202 N C 1.742 177.126 175.510 -0.211 0.000 1.037 202 N CA 2.132 55.105 53.050 -0.129 0.000 0.851 202 N CB -0.261 38.169 38.487 -0.095 0.000 1.027 202 N HN 0.421 nan 8.380 nan 0.000 0.422 203 W N 2.412 123.519 121.300 -0.321 0.000 2.318 203 W HA -0.197 4.458 4.660 -0.007 0.000 0.313 203 W C 2.410 178.715 176.519 -0.358 0.000 1.221 203 W CA 1.556 58.653 57.345 -0.414 0.000 1.266 203 W CB -0.693 28.681 29.460 -0.143 0.000 1.150 203 W HN 0.159 nan 8.180 nan 0.000 0.496 204 Q N -0.064 119.382 119.800 -0.590 0.000 2.118 204 Q HA -0.308 4.029 4.340 -0.006 0.000 0.211 204 Q C 2.471 178.111 176.000 -0.600 0.000 0.998 204 Q CA 3.172 58.489 55.803 -0.810 0.000 0.872 204 Q CB -0.579 27.830 28.738 -0.548 0.000 0.925 204 Q HN 0.512 nan 8.270 nan 0.000 0.414 205 S N -0.324 115.124 115.700 -0.420 0.000 2.436 205 S HA -0.024 4.442 4.470 -0.006 0.000 0.228 205 S C 1.725 176.121 174.600 -0.341 0.000 1.014 205 S CA 0.466 58.475 58.200 -0.319 0.000 0.950 205 S CB 0.028 63.089 63.200 -0.232 0.000 0.784 205 S HN 0.169 nan 8.310 nan 0.000 0.504 206 K N 1.307 121.435 120.400 -0.453 0.000 2.062 206 K HA 0.208 4.524 4.320 -0.006 0.000 0.205 206 K C 2.129 178.524 176.600 -0.342 0.000 1.051 206 K CA 1.219 57.229 56.287 -0.461 0.000 0.941 206 K CB -0.307 31.695 32.500 -0.830 0.000 0.719 206 K HN 0.507 nan 8.250 nan 0.000 0.440 207 A N 1.364 123.866 122.820 -0.530 0.000 2.197 207 A HA 0.020 4.336 4.320 -0.006 0.000 0.210 207 A C 1.083 178.452 177.584 -0.358 0.000 1.180 207 A CA -0.126 51.694 52.037 -0.362 0.000 0.846 207 A CB 0.083 18.735 19.000 -0.581 0.000 0.884 207 A HN 0.280 nan 8.150 nan 0.000 0.487 208 R N 0.000 120.232 120.500 -0.446 0.000 2.786 208 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 208 R CA 0.000 55.913 56.100 -0.312 0.000 0.921 208 R CB 0.000 30.074 30.300 -0.376 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535