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 1hka_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.447 174.700 -0.422 0.000 1.109 1 T CA 0.000 61.911 62.100 -0.315 0.000 1.349 1 T CB 0.000 68.575 68.868 -0.488 0.000 0.612 2 V N 2.462 122.133 119.914 -0.404 0.000 2.385 2 V HA 0.703 4.821 4.120 -0.003 0.000 0.269 2 V C 0.606 176.344 176.094 -0.594 0.000 1.043 2 V CA -0.490 61.517 62.300 -0.487 0.000 0.906 2 V CB 0.791 32.353 31.823 -0.435 0.000 0.995 2 V HN 1.097 nan 8.190 nan 0.000 0.467 3 A N 5.174 127.640 122.820 -0.589 0.000 2.306 3 A HA 0.790 5.108 4.320 -0.003 0.000 0.314 3 A C -1.139 176.181 177.584 -0.440 0.000 1.164 3 A CA -0.390 51.407 52.037 -0.399 0.000 0.822 3 A CB 0.493 19.378 19.000 -0.192 0.000 1.130 3 A HN 0.715 nan 8.150 nan 0.000 0.496 4 Y N 1.425 121.698 120.300 -0.046 0.000 2.328 4 Y HA 0.536 5.085 4.550 -0.003 0.000 0.337 4 Y C 0.000 175.908 175.900 0.013 0.000 0.966 4 Y CA -0.226 57.854 58.100 -0.032 0.000 1.136 4 Y CB 1.493 39.917 38.460 -0.059 0.000 1.170 4 Y HN 0.469 nan 8.280 nan 0.000 0.470 5 I N 3.271 123.922 120.570 0.135 0.000 2.404 5 I HA 0.623 4.791 4.170 -0.003 0.000 0.293 5 I C -0.193 175.985 176.117 0.101 0.000 0.992 5 I CA -0.999 60.365 61.300 0.108 0.000 1.149 5 I CB 1.659 39.704 38.000 0.076 0.000 1.315 5 I HN 0.652 nan 8.210 nan 0.000 0.446 6 A N 7.633 130.501 122.820 0.080 0.000 2.309 6 A HA 0.795 5.113 4.320 -0.003 0.000 0.298 6 A C -0.498 177.129 177.584 0.070 0.000 1.165 6 A CA -0.312 51.767 52.037 0.069 0.000 0.821 6 A CB 0.351 19.369 19.000 0.029 0.000 1.102 6 A HN 0.672 nan 8.150 nan 0.000 0.500 7 I N 1.572 122.183 120.570 0.068 0.000 2.433 7 I HA 0.627 4.795 4.170 -0.003 0.000 0.292 7 I C 0.501 176.633 176.117 0.024 0.000 1.001 7 I CA -0.375 60.945 61.300 0.033 0.000 1.119 7 I CB 2.479 40.476 38.000 -0.005 0.000 1.289 7 I HN 0.719 nan 8.210 nan 0.000 0.438 8 G N 2.839 111.653 108.800 0.024 0.000 2.740 8 G HA2 0.586 4.544 3.960 -0.003 0.000 0.296 8 G HA3 0.586 4.544 3.960 -0.003 0.000 0.296 8 G C -1.589 173.365 174.900 0.089 0.000 1.439 8 G CA -0.420 44.712 45.100 0.054 0.000 1.066 8 G HN 0.536 nan 8.290 nan 0.000 0.527 9 S N 0.789 116.539 115.700 0.084 0.000 2.537 9 S HA 0.567 5.035 4.470 -0.003 0.000 0.270 9 S C -0.780 173.645 174.600 -0.292 0.000 1.142 9 S CA -0.762 57.423 58.200 -0.025 0.000 0.870 9 S CB 1.599 64.719 63.200 -0.134 0.000 1.112 9 S HN 1.014 nan 8.310 nan 0.000 0.466 10 N N 4.126 122.459 118.700 -0.612 0.000 2.599 10 N HA 0.198 4.936 4.740 -0.003 0.000 0.309 10 N C -1.082 174.209 175.510 -0.365 0.000 1.743 10 N CA -0.415 52.190 53.050 -0.741 0.000 0.918 10 N CB 0.218 37.795 38.487 -1.518 0.000 1.339 10 N HN 0.418 nan 8.380 nan 0.000 0.493 11 L N 1.456 122.539 121.223 -0.233 0.000 2.350 11 L HA 0.612 4.950 4.340 -0.003 0.000 0.275 11 L C 0.364 177.180 176.870 -0.090 0.000 1.099 11 L CA -0.565 54.192 54.840 -0.139 0.000 0.808 11 L CB 1.019 43.013 42.059 -0.109 0.000 1.149 11 L HN 0.375 nan 8.230 nan 0.000 0.442 12 A N 3.898 126.684 122.820 -0.056 0.000 2.540 12 A HA 0.294 4.612 4.320 -0.003 0.000 0.268 12 A C 0.761 178.344 177.584 -0.001 0.000 1.061 12 A CA 0.928 52.955 52.037 -0.017 0.000 0.821 12 A CB -1.235 17.756 19.000 -0.017 0.000 0.970 12 A HN 1.327 nan 8.150 nan 0.000 0.524 13 S N 2.191 117.918 115.700 0.045 0.000 3.829 13 S HA -0.104 4.364 4.470 -0.003 0.000 0.461 13 S C -1.375 173.212 174.600 -0.022 0.000 0.849 13 S CA 0.299 58.535 58.200 0.061 0.000 1.323 13 S CB -1.517 61.708 63.200 0.041 0.000 0.872 13 S HN 0.826 nan 8.310 nan 0.000 0.613 14 P HA -0.050 nan 4.420 nan 0.000 0.223 14 P C 1.681 178.793 177.300 -0.313 0.000 1.151 14 P CA 0.165 63.120 63.100 -0.242 0.000 0.787 14 P CB 0.077 31.543 31.700 -0.391 0.000 0.788 15 L N 0.985 122.034 121.223 -0.289 0.000 2.012 15 L HA -0.170 4.168 4.340 -0.003 0.000 0.210 15 L C 2.376 179.162 176.870 -0.139 0.000 1.073 15 L CA 2.214 56.888 54.840 -0.278 0.000 0.748 15 L CB -1.353 40.684 42.059 -0.036 0.000 0.891 15 L HN 0.029 nan 8.230 nan 0.000 0.431 16 E N -0.959 119.202 120.200 -0.065 0.000 2.058 16 E HA -0.264 4.084 4.350 -0.003 0.000 0.194 16 E C 2.124 178.686 176.600 -0.062 0.000 0.997 16 E CA 1.476 57.855 56.400 -0.036 0.000 0.801 16 E CB 0.123 29.813 29.700 -0.017 0.000 0.746 16 E HN 0.507 nan 8.360 nan 0.000 0.450 17 Q N -0.109 119.634 119.800 -0.096 0.000 2.084 17 Q HA -0.130 4.208 4.340 -0.003 0.000 0.202 17 Q C 2.423 178.350 176.000 -0.122 0.000 0.978 17 Q CA 1.223 56.966 55.803 -0.099 0.000 0.844 17 Q CB -0.340 28.330 28.738 -0.114 0.000 0.898 17 Q HN 0.287 nan 8.270 nan 0.000 0.426 18 V N 2.177 121.967 119.914 -0.207 0.000 2.379 18 V HA -0.200 3.918 4.120 -0.003 0.000 0.245 18 V C 1.965 177.980 176.094 -0.132 0.000 1.044 18 V CA 1.495 63.645 62.300 -0.249 0.000 1.036 18 V CB -0.551 30.954 31.823 -0.530 0.000 0.664 18 V HN 0.322 nan 8.190 nan 0.000 0.453 19 N N 0.691 119.346 118.700 -0.075 0.000 2.166 19 N HA -0.134 4.604 4.740 -0.003 0.000 0.186 19 N C 1.877 177.394 175.510 0.012 0.000 1.019 19 N CA 1.679 54.746 53.050 0.027 0.000 0.856 19 N CB -0.431 38.091 38.487 0.059 0.000 0.993 19 N HN 0.492 nan 8.380 nan 0.000 0.426 20 A N 0.790 123.603 122.820 -0.011 0.000 1.933 20 A HA 0.050 4.368 4.320 -0.003 0.000 0.218 20 A C 2.339 179.922 177.584 -0.003 0.000 1.175 20 A CA 1.782 53.816 52.037 -0.005 0.000 0.628 20 A CB -0.668 18.325 19.000 -0.012 0.000 0.814 20 A HN 0.315 nan 8.150 nan 0.000 0.444 21 A N -0.285 122.525 122.820 -0.017 0.000 1.930 21 A HA 0.016 4.334 4.320 -0.003 0.000 0.217 21 A C 2.136 179.725 177.584 0.009 0.000 1.175 21 A CA 1.346 53.378 52.037 -0.008 0.000 0.627 21 A CB -0.537 18.446 19.000 -0.027 0.000 0.815 21 A HN 0.465 nan 8.150 nan 0.000 0.443 22 L N -0.439 120.794 121.223 0.016 0.000 2.046 22 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 22 L C 2.646 179.535 176.870 0.033 0.000 1.077 22 L CA 1.974 56.837 54.840 0.039 0.000 0.747 22 L CB -0.409 41.696 42.059 0.076 0.000 0.896 22 L HN 0.492 nan 8.230 nan 0.000 0.432 23 K N 0.530 120.947 120.400 0.028 0.000 2.026 23 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 23 K C 2.133 178.745 176.600 0.020 0.000 1.048 23 K CA 1.470 57.771 56.287 0.024 0.000 0.929 23 K CB -0.123 32.389 32.500 0.020 0.000 0.713 23 K HN 0.257 nan 8.250 nan 0.000 0.439 24 A N 1.540 124.372 122.820 0.020 0.000 1.908 24 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 24 A C 2.171 179.768 177.584 0.022 0.000 1.181 24 A CA 1.434 53.486 52.037 0.024 0.000 0.627 24 A CB -0.629 18.388 19.000 0.029 0.000 0.818 24 A HN 0.350 nan 8.150 nan 0.000 0.445 25 L N -0.787 120.448 121.223 0.020 0.000 2.046 25 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 25 L C 2.805 179.672 176.870 -0.005 0.000 1.077 25 L CA 1.072 55.919 54.840 0.011 0.000 0.747 25 L CB -0.776 41.292 42.059 0.015 0.000 0.896 25 L HN 0.492 nan 8.230 nan 0.000 0.432 26 G N -0.806 107.998 108.800 0.006 0.000 2.448 26 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.219 26 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.219 26 G C 1.064 175.965 174.900 0.002 0.000 1.127 26 G CA 0.681 45.787 45.100 0.010 0.000 0.766 26 G HN 0.295 nan 8.290 nan 0.000 0.552 27 D N 0.133 120.531 120.400 -0.003 0.000 2.355 27 D HA 0.100 4.738 4.640 -0.003 0.000 0.218 27 D C 1.145 177.420 176.300 -0.042 0.000 1.004 27 D CA -0.192 53.803 54.000 -0.008 0.000 0.880 27 D CB 0.216 41.020 40.800 0.007 0.000 0.911 27 D HN 0.281 nan 8.370 nan 0.000 0.528 28 I N 3.256 123.776 120.570 -0.083 0.000 2.710 28 I HA -0.011 4.157 4.170 -0.003 0.000 0.286 28 I C -1.807 174.186 176.117 -0.207 0.000 1.181 28 I CA -1.272 59.887 61.300 -0.234 0.000 1.430 28 I CB 0.411 38.245 38.000 -0.276 0.000 1.367 28 I HN -0.197 nan 8.210 nan 0.000 0.577 29 P HA 0.021 nan 4.420 nan 0.000 0.272 29 P C -0.391 176.855 177.300 -0.090 0.000 1.223 29 P CA -0.060 62.971 63.100 -0.116 0.000 0.784 29 P CB 0.470 32.130 31.700 -0.065 0.000 0.923 30 E N -1.400 118.782 120.200 -0.030 0.000 2.586 30 E HA -0.135 4.214 4.350 -0.003 0.000 0.259 30 E C -0.623 175.975 176.600 -0.003 0.000 1.107 30 E CA 0.636 57.034 56.400 -0.004 0.000 0.754 30 E CB -1.747 27.955 29.700 0.005 0.000 1.335 30 E HN 0.449 nan 8.360 nan 0.000 0.411 31 S N -0.371 115.328 115.700 -0.001 0.000 2.550 31 S HA 0.535 5.003 4.470 -0.003 0.000 0.270 31 S C -0.830 173.800 174.600 0.050 0.000 1.145 31 S CA -0.992 57.194 58.200 -0.023 0.000 0.852 31 S CB 1.852 65.004 63.200 -0.081 0.000 1.119 31 S HN 0.382 nan 8.310 nan 0.000 0.465 32 H N -0.318 118.714 119.070 -0.064 0.000 3.012 32 H HA 0.573 5.128 4.556 -0.003 0.000 0.367 32 H C -1.504 173.788 175.328 -0.060 0.000 1.211 32 H CA -0.958 55.057 56.048 -0.054 0.000 1.139 32 H CB 0.523 30.257 29.762 -0.046 0.000 1.838 32 H HN 0.509 nan 8.280 nan 0.000 0.550 33 I N 2.617 123.193 120.570 0.011 0.000 2.471 33 I HA -0.052 4.116 4.170 -0.003 0.000 0.286 33 I C 1.345 177.463 176.117 0.001 0.000 1.079 33 I CA -0.188 61.085 61.300 -0.045 0.000 1.398 33 I CB 0.961 38.964 38.000 0.005 0.000 1.403 33 I HN 0.472 nan 8.210 nan 0.000 0.530 34 L N 4.141 125.308 121.223 -0.094 0.000 2.145 34 L HA 0.110 4.448 4.340 -0.003 0.000 0.201 34 L C 0.949 177.820 176.870 0.000 0.000 1.075 34 L CA 0.983 55.805 54.840 -0.031 0.000 0.773 34 L CB 0.006 41.998 42.059 -0.112 0.000 0.936 34 L HN 0.654 nan 8.230 nan 0.000 0.451 35 T N -1.331 113.216 114.554 -0.012 0.000 2.886 35 T HA 0.507 4.855 4.350 -0.003 0.000 0.330 35 T C -1.625 173.098 174.700 0.038 0.000 1.488 35 T CA -0.475 61.635 62.100 0.017 0.000 1.054 35 T CB 1.529 70.412 68.868 0.024 0.000 1.348 35 T HN -0.264 nan 8.240 nan 0.000 0.489 36 V N 3.794 123.739 119.914 0.050 0.000 2.604 36 V HA 0.651 4.769 4.120 -0.003 0.000 0.305 36 V C 0.759 176.909 176.094 0.093 0.000 1.043 36 V CA -0.794 61.559 62.300 0.089 0.000 0.888 36 V CB 1.804 33.684 31.823 0.095 0.000 0.995 36 V HN 1.119 nan 8.190 nan 0.000 0.429 37 S N 3.404 119.201 115.700 0.163 0.000 2.606 37 S HA 0.290 4.758 4.470 -0.003 0.000 0.257 37 S C 0.489 175.167 174.600 0.130 0.000 1.327 37 S CA -0.393 57.925 58.200 0.197 0.000 0.984 37 S CB 0.578 63.977 63.200 0.332 0.000 0.941 37 S HN 0.690 nan 8.310 nan 0.000 0.576 38 S N 0.720 116.480 115.700 0.100 0.000 2.560 38 S HA 0.240 4.708 4.470 -0.003 0.000 0.276 38 S C -0.346 174.292 174.600 0.064 0.000 1.350 38 S CA -0.027 58.102 58.200 -0.117 0.000 1.024 38 S CB -0.413 62.607 63.200 -0.299 0.000 0.864 38 S HN 0.472 nan 8.310 nan 0.000 0.536 39 F N 1.706 121.570 119.950 -0.143 0.000 2.420 39 F HA 0.421 4.946 4.527 -0.003 0.000 0.352 39 F C 0.133 175.853 175.800 -0.134 0.000 1.108 39 F CA -1.270 56.701 58.000 -0.048 0.000 1.162 39 F CB -0.257 38.723 39.000 -0.033 0.000 1.118 39 F HN 0.408 nan 8.300 nan 0.000 0.510 40 Y N 1.477 121.997 120.300 0.368 0.000 2.528 40 Y HA 0.581 5.129 4.550 -0.004 0.000 0.335 40 Y C 0.293 176.419 175.900 0.378 0.000 1.093 40 Y CA -1.080 57.208 58.100 0.314 0.000 1.134 40 Y CB 1.563 40.168 38.460 0.241 0.000 1.253 40 Y HN 0.422 nan 8.280 nan 0.000 0.478 41 R N 1.038 121.833 120.500 0.491 0.000 2.387 41 R HA 0.609 4.947 4.340 -0.003 0.000 0.314 41 R C -1.460 175.023 176.300 0.304 0.000 0.958 41 R CA -0.453 55.909 56.100 0.436 0.000 0.846 41 R CB 0.954 31.401 30.300 0.245 0.000 1.147 41 R HN 0.857 nan 8.270 nan 0.000 0.447 42 T N 2.144 116.866 114.554 0.279 0.000 2.886 42 T HA 0.507 4.855 4.350 -0.003 0.000 0.292 42 T C -2.677 172.124 174.700 0.168 0.000 1.012 42 T CA -2.105 60.103 62.100 0.180 0.000 0.982 42 T CB 1.893 70.817 68.868 0.093 0.000 1.018 42 T HN 0.410 nan 8.240 nan 0.000 0.451 43 P HA 0.246 nan 4.420 nan 0.000 0.269 43 P C -2.329 175.046 177.300 0.124 0.000 1.209 43 P CA -1.082 62.082 63.100 0.107 0.000 0.776 43 P CB -0.497 31.249 31.700 0.076 0.000 0.876 44 P HA 0.055 nan 4.420 nan 0.000 0.270 44 P C -0.303 177.056 177.300 0.099 0.000 1.227 44 P CA 0.053 63.254 63.100 0.169 0.000 0.788 44 P CB 0.562 32.332 31.700 0.117 0.000 0.926 45 L N 1.030 122.308 121.223 0.092 0.000 2.282 45 L HA 0.581 4.919 4.340 -0.003 0.000 0.288 45 L C 0.251 177.160 176.870 0.064 0.000 1.033 45 L CA 0.548 55.422 54.840 0.056 0.000 0.807 45 L CB 0.179 42.253 42.059 0.025 0.000 1.209 45 L HN 0.821 nan 8.230 nan 0.000 0.423 46 G N 5.693 114.526 108.800 0.055 0.000 2.885 46 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.685 46 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.685 46 G C -2.463 172.463 174.900 0.044 0.000 1.216 46 G CA -0.378 44.752 45.100 0.051 0.000 0.790 46 G HN 0.501 nan 8.290 nan 0.000 0.631 47 P HA -0.020 nan 4.420 nan 0.000 0.230 47 P C 1.341 178.658 177.300 0.028 0.000 1.158 47 P CA 0.861 63.980 63.100 0.032 0.000 0.769 47 P CB 0.311 32.028 31.700 0.028 0.000 0.807 48 Q N -0.181 119.637 119.800 0.030 0.000 2.437 48 Q HA -0.027 4.311 4.340 -0.003 0.000 0.210 48 Q C 0.054 176.066 176.000 0.021 0.000 0.972 48 Q CA 0.636 56.453 55.803 0.024 0.000 0.903 48 Q CB -0.937 27.815 28.738 0.024 0.000 0.967 48 Q HN 0.131 nan 8.270 nan 0.000 0.486 49 D N 0.606 121.022 120.400 0.026 0.000 3.830 49 D HA -0.113 4.525 4.640 -0.003 0.000 0.247 49 D C -0.866 175.444 176.300 0.017 0.000 1.073 49 D CA 0.309 54.323 54.000 0.023 0.000 1.116 49 D CB -0.254 40.555 40.800 0.015 0.000 0.909 49 D HN 0.179 nan 8.370 nan 0.000 0.418 50 Q N 0.967 120.781 119.800 0.023 0.000 2.166 50 Q HA 0.702 5.040 4.340 -0.003 0.000 0.226 50 Q C -2.114 173.884 176.000 -0.003 0.000 0.989 50 Q CA -1.600 54.208 55.803 0.009 0.000 0.966 50 Q CB -0.276 28.476 28.738 0.023 0.000 1.173 50 Q HN 0.176 nan 8.270 nan 0.000 0.509 51 P HA 0.082 nan 4.420 nan 0.000 0.272 51 P C -0.747 176.536 177.300 -0.028 0.000 1.230 51 P CA -0.198 62.881 63.100 -0.036 0.000 0.788 51 P CB 0.340 32.001 31.700 -0.065 0.000 0.949 52 D N 0.318 120.743 120.400 0.041 0.000 2.399 52 D HA 0.054 4.692 4.640 -0.003 0.000 0.241 52 D C -0.262 176.123 176.300 0.142 0.000 1.133 52 D CA 0.558 54.641 54.000 0.137 0.000 0.890 52 D CB -0.007 40.888 40.800 0.158 0.000 1.201 52 D HN 0.260 nan 8.370 nan 0.000 0.432 53 Y N 0.627 121.008 120.300 0.135 0.000 2.299 53 Y HA 0.257 4.805 4.550 -0.003 0.000 0.326 53 Y C 0.567 176.548 175.900 0.135 0.000 1.164 53 Y CA -0.464 57.670 58.100 0.058 0.000 1.234 53 Y CB 0.941 39.354 38.460 -0.078 0.000 1.219 53 Y HN 0.193 nan 8.280 nan 0.000 0.497 54 L N 5.272 126.482 121.223 -0.022 0.000 2.276 54 L HA 0.425 4.763 4.340 -0.003 0.000 0.286 54 L C -0.974 175.848 176.870 -0.079 0.000 1.061 54 L CA -0.300 54.377 54.840 -0.273 0.000 0.807 54 L CB 0.208 41.637 42.059 -1.049 0.000 1.177 54 L HN 0.708 nan 8.230 nan 0.000 0.429 55 N N 4.483 123.227 118.700 0.074 0.000 2.284 55 N HA 0.798 5.536 4.740 -0.003 0.000 0.300 55 N C -1.167 174.481 175.510 0.230 0.000 1.047 55 N CA -0.457 52.684 53.050 0.151 0.000 0.821 55 N CB 2.295 40.934 38.487 0.253 0.000 1.337 55 N HN 0.676 nan 8.380 nan 0.000 0.482 56 A N 0.445 123.376 122.820 0.185 0.000 2.581 56 A HA 0.871 5.189 4.320 -0.003 0.000 0.290 56 A C -1.705 176.001 177.584 0.203 0.000 1.119 56 A CA -0.645 51.564 52.037 0.288 0.000 0.670 56 A CB 1.377 20.570 19.000 0.323 0.000 1.280 56 A HN 0.655 nan 8.150 nan 0.000 0.425 57 A N -0.240 122.712 122.820 0.220 0.000 2.386 57 A HA 0.755 5.074 4.320 -0.003 0.000 0.311 57 A C -1.161 176.528 177.584 0.175 0.000 1.068 57 A CA -0.511 51.629 52.037 0.171 0.000 0.743 57 A CB 1.452 20.540 19.000 0.147 0.000 1.258 57 A HN 1.556 nan 8.150 nan 0.000 0.429 58 V N 1.041 121.044 119.914 0.147 0.000 2.588 58 V HA 0.707 4.825 4.120 -0.003 0.000 0.304 58 V C 0.320 176.441 176.094 0.044 0.000 1.042 58 V CA -0.441 61.917 62.300 0.096 0.000 0.877 58 V CB 1.664 33.523 31.823 0.061 0.000 0.996 58 V HN 1.282 nan 8.190 nan 0.000 0.425 59 A N 4.857 127.656 122.820 -0.035 0.000 2.260 59 A HA 0.816 5.134 4.320 -0.003 0.000 0.308 59 A C -0.943 176.472 177.584 -0.283 0.000 1.254 59 A CA -0.311 51.546 52.037 -0.299 0.000 0.874 59 A CB 0.590 19.436 19.000 -0.257 0.000 1.153 59 A HN 0.840 nan 8.150 nan 0.000 0.527 60 L N 2.195 123.206 121.223 -0.354 0.000 2.319 60 L HA 0.573 4.911 4.340 -0.003 0.000 0.281 60 L C -0.173 176.460 176.870 -0.396 0.000 1.005 60 L CA -0.370 54.288 54.840 -0.304 0.000 0.828 60 L CB 1.655 43.600 42.059 -0.189 0.000 1.227 60 L HN 0.738 nan 8.230 nan 0.000 0.415 61 E N 3.027 122.924 120.200 -0.506 0.000 2.289 61 E HA 0.515 4.863 4.350 -0.003 0.000 0.278 61 E C -0.923 175.471 176.600 -0.342 0.000 1.032 61 E CA 0.169 56.281 56.400 -0.480 0.000 0.854 61 E CB 1.001 30.314 29.700 -0.646 0.000 1.046 61 E HN 0.607 nan 8.360 nan 0.000 0.409 62 T N 2.059 116.471 114.554 -0.236 0.000 2.932 62 T HA 0.357 4.705 4.350 -0.003 0.000 0.318 62 T C -0.108 174.557 174.700 -0.058 0.000 1.265 62 T CA -0.054 61.975 62.100 -0.118 0.000 1.036 62 T CB 0.770 69.595 68.868 -0.072 0.000 1.209 62 T HN 0.401 nan 8.240 nan 0.000 0.484 63 S N 3.237 118.939 115.700 0.003 0.000 2.554 63 S HA 0.391 4.859 4.470 -0.003 0.000 0.226 63 S C 0.615 175.265 174.600 0.084 0.000 0.980 63 S CA -0.515 57.707 58.200 0.037 0.000 0.939 63 S CB -0.422 62.795 63.200 0.028 0.000 0.832 63 S HN 0.612 nan 8.310 nan 0.000 0.486 64 L N 2.183 123.470 121.223 0.106 0.000 2.467 64 L HA 0.487 4.825 4.340 -0.003 0.000 0.270 64 L C 0.991 177.984 176.870 0.205 0.000 1.205 64 L CA -0.477 54.444 54.840 0.135 0.000 0.828 64 L CB 0.279 42.417 42.059 0.131 0.000 1.101 64 L HN 0.321 nan 8.230 nan 0.000 0.479 65 A N 3.851 126.736 122.820 0.109 0.000 2.366 65 A HA 0.311 4.629 4.320 -0.003 0.000 0.249 65 A C -1.449 176.046 177.584 -0.149 0.000 1.084 65 A CA -1.139 50.912 52.037 0.024 0.000 0.794 65 A CB -0.114 18.878 19.000 -0.013 0.000 1.034 65 A HN 0.627 nan 8.150 nan 0.000 0.491 66 P HA -0.192 nan 4.420 nan 0.000 0.216 66 P C 0.882 177.985 177.300 -0.329 0.000 1.153 66 P CA 1.627 64.181 63.100 -0.910 0.000 0.858 66 P CB 0.077 31.136 31.700 -1.069 0.000 0.789 67 E N -0.280 119.799 120.200 -0.201 0.000 2.274 67 E HA -0.129 4.219 4.350 -0.003 0.000 0.194 67 E C 1.963 178.541 176.600 -0.038 0.000 0.996 67 E CA 0.580 56.922 56.400 -0.096 0.000 0.840 67 E CB -0.186 29.468 29.700 -0.076 0.000 0.772 67 E HN 0.473 nan 8.360 nan 0.000 0.491 68 E N 0.749 120.942 120.200 -0.012 0.000 2.072 68 E HA -0.180 4.168 4.350 -0.003 0.000 0.191 68 E C 2.083 178.776 176.600 0.154 0.000 0.985 68 E CA 0.579 57.018 56.400 0.065 0.000 0.801 68 E CB -0.035 29.723 29.700 0.097 0.000 0.750 68 E HN 0.080 nan 8.360 nan 0.000 0.452 69 L N 1.185 122.485 121.223 0.127 0.000 2.083 69 L HA -0.141 4.197 4.340 -0.003 0.000 0.209 69 L C 2.157 179.114 176.870 0.146 0.000 1.083 69 L CA 1.250 56.199 54.840 0.181 0.000 0.752 69 L CB -0.468 41.714 42.059 0.206 0.000 0.899 69 L HN 0.133 nan 8.230 nan 0.000 0.433 70 L N 0.154 121.417 121.223 0.067 0.000 2.042 70 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 70 L C 2.236 179.125 176.870 0.032 0.000 1.076 70 L CA 1.799 56.666 54.840 0.046 0.000 0.749 70 L CB -1.111 40.952 42.059 0.006 0.000 0.893 70 L HN 0.378 nan 8.230 nan 0.000 0.432 71 N N -0.771 117.928 118.700 -0.002 0.000 2.094 71 N HA -0.222 4.516 4.740 -0.003 0.000 0.191 71 N C 1.884 177.322 175.510 -0.120 0.000 1.023 71 N CA 1.763 54.763 53.050 -0.083 0.000 0.857 71 N CB -0.552 37.841 38.487 -0.157 0.000 1.013 71 N HN 0.573 nan 8.380 nan 0.000 0.426 72 H N 0.071 119.153 119.070 0.021 0.000 2.363 72 H HA -0.014 4.540 4.556 -0.002 0.000 0.301 72 H C 2.074 177.418 175.328 0.027 0.000 1.074 72 H CA 1.890 57.952 56.048 0.024 0.000 1.354 72 H CB -0.297 29.482 29.762 0.028 0.000 1.397 72 H HN 0.429 nan 8.280 nan 0.000 0.516 73 T N -0.615 114.028 114.554 0.148 0.000 2.821 73 T HA -0.143 4.205 4.350 -0.003 0.000 0.267 73 T C 1.917 176.657 174.700 0.066 0.000 1.046 73 T CA 1.045 63.205 62.100 0.101 0.000 1.139 73 T CB -0.198 68.728 68.868 0.096 0.000 0.871 73 T HN 0.334 nan 8.240 nan 0.000 0.454 74 Q N 0.581 120.408 119.800 0.046 0.000 2.084 74 Q HA -0.061 4.277 4.340 -0.003 0.000 0.202 74 Q C 2.610 178.620 176.000 0.016 0.000 0.978 74 Q CA 1.340 57.159 55.803 0.027 0.000 0.844 74 Q CB -0.233 28.511 28.738 0.010 0.000 0.898 74 Q HN 0.587 nan 8.270 nan 0.000 0.426 75 R N 0.960 121.462 120.500 0.003 0.000 2.073 75 R HA -0.147 4.191 4.340 -0.003 0.000 0.234 75 R C 2.094 178.408 176.300 0.024 0.000 1.134 75 R CA 1.312 57.412 56.100 -0.001 0.000 0.952 75 R CB -0.229 30.055 30.300 -0.027 0.000 0.850 75 R HN 0.228 nan 8.270 nan 0.000 0.433 76 I N 0.890 121.488 120.570 0.046 0.000 2.226 76 I HA -0.237 3.932 4.170 -0.003 0.000 0.245 76 I C 2.155 178.289 176.117 0.029 0.000 1.100 76 I CA 1.469 62.795 61.300 0.043 0.000 1.374 76 I CB -0.335 37.699 38.000 0.056 0.000 1.057 76 I HN 0.317 nan 8.210 nan 0.000 0.413 77 E N 0.854 121.072 120.200 0.030 0.000 2.085 77 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 77 E C 2.347 178.957 176.600 0.016 0.000 0.994 77 E CA 1.205 57.620 56.400 0.025 0.000 0.801 77 E CB -0.117 29.603 29.700 0.033 0.000 0.743 77 E HN 0.481 nan 8.360 nan 0.000 0.453 78 L N 0.553 121.785 121.223 0.015 0.000 2.056 78 L HA -0.225 4.113 4.340 -0.003 0.000 0.207 78 L C 2.488 179.362 176.870 0.006 0.000 1.078 78 L CA 1.268 56.113 54.840 0.009 0.000 0.749 78 L CB -0.274 41.789 42.059 0.006 0.000 0.901 78 L HN 0.158 nan 8.230 nan 0.000 0.433 79 Q N -0.929 118.877 119.800 0.010 0.000 2.187 79 Q HA -0.112 4.226 4.340 -0.003 0.000 0.199 79 Q C 1.734 177.737 176.000 0.005 0.000 0.957 79 Q CA 0.782 56.590 55.803 0.008 0.000 0.857 79 Q CB 0.241 28.987 28.738 0.014 0.000 0.929 79 Q HN 0.446 nan 8.270 nan 0.000 0.453 80 Q N -0.891 118.911 119.800 0.004 0.000 2.247 80 Q HA 0.252 4.590 4.340 -0.003 0.000 0.211 80 Q C 0.423 176.416 176.000 -0.010 0.000 0.861 80 Q CA 0.371 56.172 55.803 -0.003 0.000 0.949 80 Q CB 1.750 30.486 28.738 -0.003 0.000 1.115 80 Q HN 0.228 nan 8.270 nan 0.000 0.507 81 G N 0.814 109.610 108.800 -0.007 0.000 2.721 81 G HA2 0.693 4.651 3.960 -0.003 0.000 0.296 81 G HA3 0.693 4.651 3.960 -0.003 0.000 0.296 81 G C -1.230 173.665 174.900 -0.009 0.000 1.383 81 G CA -0.807 44.287 45.100 -0.011 0.000 0.788 81 G HN 0.100 nan 8.290 nan 0.000 0.500 82 R N -1.845 118.647 120.500 -0.013 0.000 2.752 82 R HA 0.726 5.064 4.340 -0.003 0.000 0.271 82 R C -0.666 175.623 176.300 -0.019 0.000 1.026 82 R CA -0.755 55.336 56.100 -0.014 0.000 0.901 82 R CB 1.219 31.507 30.300 -0.020 0.000 1.243 82 R HN 1.111 nan 8.270 nan 0.000 0.463 83 V N -0.647 119.253 119.914 -0.023 0.000 3.083 83 V HA 0.511 4.629 4.120 -0.003 0.000 0.306 83 V C -0.085 175.970 176.094 -0.064 0.000 1.077 83 V CA -0.988 61.288 62.300 -0.040 0.000 1.073 83 V CB 1.007 32.807 31.823 -0.038 0.000 1.081 83 V HN 0.680 nan 8.190 nan 0.000 0.474 84 R N 2.336 122.777 120.500 -0.098 0.000 2.216 84 R HA 0.247 4.585 4.340 -0.003 0.000 0.332 84 R C 0.817 177.028 176.300 -0.150 0.000 1.056 84 R CA -0.343 55.687 56.100 -0.118 0.000 0.901 84 R CB 0.750 30.969 30.300 -0.134 0.000 1.039 84 R HN 0.840 nan 8.270 nan 0.000 0.456 85 K N 2.365 122.702 120.400 -0.106 0.000 2.160 85 K HA -0.201 4.117 4.320 -0.003 0.000 0.206 85 K C 1.687 178.210 176.600 -0.128 0.000 1.047 85 K CA 1.875 58.107 56.287 -0.092 0.000 0.930 85 K CB 0.105 32.572 32.500 -0.056 0.000 0.720 85 K HN 0.662 nan 8.250 nan 0.000 0.450 86 A N 0.276 123.006 122.820 -0.152 0.000 1.970 86 A HA -0.037 4.281 4.320 -0.003 0.000 0.216 86 A C 0.913 178.266 177.584 -0.386 0.000 1.170 86 A CA 0.870 52.804 52.037 -0.172 0.000 0.645 86 A CB 0.139 19.071 19.000 -0.114 0.000 0.816 86 A HN 0.261 nan 8.150 nan 0.000 0.447 87 E N -0.608 119.283 120.200 -0.515 0.000 3.659 87 E HA 0.239 4.587 4.350 -0.003 0.000 0.217 87 E C 0.651 176.680 176.600 -0.951 0.000 1.141 87 E CA -0.326 55.443 56.400 -1.052 0.000 1.340 87 E CB 0.287 29.553 29.700 -0.724 0.000 1.295 87 E HN 0.425 nan 8.360 nan 0.000 0.434 88 R N 0.142 120.242 120.500 -0.666 0.000 2.165 88 R HA -0.220 4.118 4.340 -0.003 0.000 0.254 88 R C 1.685 177.917 176.300 -0.114 0.000 1.153 88 R CA 2.752 58.711 56.100 -0.235 0.000 0.971 88 R CB -0.138 30.153 30.300 -0.014 0.000 0.878 88 R HN 0.452 nan 8.270 nan 0.000 0.449 89 W N -0.567 120.747 121.300 0.024 0.000 2.584 89 W HA 0.288 4.946 4.660 -0.003 0.000 0.264 89 W C 0.959 177.499 176.519 0.035 0.000 1.264 89 W CA 0.091 57.451 57.345 0.026 0.000 1.306 89 W CB -0.759 28.715 29.460 0.022 0.000 1.110 89 W HN -0.080 nan 8.180 nan 0.000 0.606 90 G N 2.236 110.838 108.800 -0.330 0.000 2.583 90 G HA2 0.303 4.261 3.960 -0.003 0.000 0.275 90 G HA3 0.303 4.261 3.960 -0.003 0.000 0.275 90 G C -2.070 172.825 174.900 -0.008 0.000 1.342 90 G CA -0.937 44.097 45.100 -0.109 0.000 1.030 90 G HN -0.074 nan 8.290 nan 0.000 0.520 91 P HA 0.238 nan 4.420 nan 0.000 0.274 91 P C -0.201 177.122 177.300 0.038 0.000 1.231 91 P CA -0.245 62.889 63.100 0.057 0.000 0.790 91 P CB 1.012 32.758 31.700 0.076 0.000 0.951 92 R N -0.131 120.397 120.500 0.046 0.000 2.546 92 R HA 0.240 4.578 4.340 -0.003 0.000 0.266 92 R C 1.724 178.041 176.300 0.029 0.000 1.086 92 R CA -0.125 55.989 56.100 0.024 0.000 1.160 92 R CB -0.145 30.171 30.300 0.027 0.000 1.138 92 R HN 0.507 nan 8.270 nan 0.000 0.567 93 T N -1.431 113.123 114.554 -0.000 0.000 3.007 93 T HA -0.049 4.299 4.350 -0.003 0.000 0.270 93 T C 0.618 175.310 174.700 -0.014 0.000 1.107 93 T CA 0.646 62.735 62.100 -0.019 0.000 1.118 93 T CB -0.020 68.825 68.868 -0.040 0.000 0.889 93 T HN 0.260 nan 8.240 nan 0.000 0.506 94 L N 1.223 122.449 121.223 0.004 0.000 2.441 94 L HA 0.611 4.949 4.340 -0.003 0.000 0.270 94 L C -2.203 174.685 176.870 0.030 0.000 0.973 94 L CA -0.626 54.216 54.840 0.003 0.000 0.842 94 L CB 2.166 44.216 42.059 -0.015 0.000 1.239 94 L HN -0.157 nan 8.230 nan 0.000 0.406 95 D N 5.232 125.660 120.400 0.047 0.000 2.256 95 D HA 0.616 5.254 4.640 -0.003 0.000 0.240 95 D C -0.927 175.407 176.300 0.057 0.000 1.062 95 D CA 0.306 54.343 54.000 0.062 0.000 0.832 95 D CB 1.919 42.765 40.800 0.076 0.000 1.135 95 D HN 0.438 nan 8.370 nan 0.000 0.484 96 L N 2.528 123.791 121.223 0.067 0.000 2.349 96 L HA 0.478 4.816 4.340 -0.003 0.000 0.278 96 L C -0.527 176.401 176.870 0.097 0.000 0.996 96 L CA -0.740 54.144 54.840 0.072 0.000 0.825 96 L CB 1.839 43.937 42.059 0.065 0.000 1.243 96 L HN 0.136 nan 8.230 nan 0.000 0.412 97 D N 4.313 124.774 120.400 0.102 0.000 2.649 97 D HA 0.429 5.067 4.640 -0.003 0.000 0.249 97 D C -0.333 176.052 176.300 0.141 0.000 1.112 97 D CA -0.406 53.678 54.000 0.141 0.000 0.850 97 D CB 3.167 44.046 40.800 0.132 0.000 1.399 97 D HN 0.320 nan 8.370 nan 0.000 0.503 98 I N 2.911 123.583 120.570 0.170 0.000 2.421 98 I HA 0.047 4.215 4.170 -0.003 0.000 0.291 98 I C 1.803 178.047 176.117 0.211 0.000 1.089 98 I CA 0.061 61.470 61.300 0.181 0.000 1.354 98 I CB 0.673 38.783 38.000 0.183 0.000 1.413 98 I HN 0.302 nan 8.210 nan 0.000 0.513 99 M N 5.897 125.609 119.600 0.186 0.000 2.248 99 M HA 0.176 4.654 4.480 -0.003 0.000 0.265 99 M C 0.165 176.588 176.300 0.205 0.000 1.079 99 M CA 1.332 56.741 55.300 0.182 0.000 1.150 99 M CB 0.311 32.966 32.600 0.091 0.000 1.366 99 M HN 0.413 nan 8.290 nan 0.000 0.433 100 L N -1.470 119.882 121.223 0.215 0.000 2.434 100 L HA 0.442 4.780 4.340 -0.003 0.000 0.260 100 L C -1.558 175.473 176.870 0.268 0.000 0.983 100 L CA -0.664 54.305 54.840 0.214 0.000 0.820 100 L CB 2.782 44.925 42.059 0.140 0.000 1.361 100 L HN -0.075 nan 8.230 nan 0.000 0.410 101 F N 1.760 121.759 119.950 0.081 0.000 2.676 101 F HA 0.606 5.132 4.527 -0.002 0.000 0.371 101 F C 0.798 176.617 175.800 0.033 0.000 1.141 101 F CA 0.328 58.354 58.000 0.042 0.000 1.133 101 F CB 0.906 39.929 39.000 0.037 0.000 1.376 101 F HN 0.683 nan 8.300 nan 0.000 0.491 102 G N 4.693 113.374 108.800 -0.198 0.000 2.634 102 G HA2 -0.447 3.511 3.960 -0.003 0.000 0.309 102 G HA3 -0.447 3.511 3.960 -0.003 0.000 0.309 102 G C 0.511 175.432 174.900 0.035 0.000 1.265 102 G CA 0.793 45.836 45.100 -0.095 0.000 0.998 102 G HN 0.712 nan 8.290 nan 0.000 0.551 103 N N 2.079 120.812 118.700 0.054 0.000 2.238 103 N HA 0.191 4.929 4.740 -0.003 0.000 0.222 103 N C 0.231 175.802 175.510 0.102 0.000 1.133 103 N CA 0.546 53.636 53.050 0.068 0.000 0.854 103 N CB 0.081 38.595 38.487 0.045 0.000 1.041 103 N HN 0.620 nan 8.380 nan 0.000 0.510 104 E N -0.254 120.038 120.200 0.154 0.000 2.366 104 E HA 0.179 4.527 4.350 -0.003 0.000 0.266 104 E C -0.539 176.140 176.600 0.132 0.000 1.051 104 E CA -0.311 56.184 56.400 0.157 0.000 0.884 104 E CB 1.968 31.805 29.700 0.229 0.000 1.006 104 E HN -0.104 nan 8.360 nan 0.000 0.417 105 V N 4.337 124.308 119.914 0.094 0.000 2.459 105 V HA 0.435 4.553 4.120 -0.003 0.000 0.295 105 V C -0.071 176.053 176.094 0.050 0.000 1.029 105 V CA -0.547 61.800 62.300 0.078 0.000 0.874 105 V CB 0.961 32.824 31.823 0.067 0.000 0.985 105 V HN 0.504 nan 8.190 nan 0.000 0.438 106 I N 4.220 124.814 120.570 0.041 0.000 2.534 106 I HA 0.470 4.638 4.170 -0.003 0.000 0.288 106 I C -0.778 175.343 176.117 0.006 0.000 1.077 106 I CA -0.444 60.861 61.300 0.008 0.000 1.051 106 I CB 2.091 40.078 38.000 -0.022 0.000 1.234 106 I HN 0.596 nan 8.210 nan 0.000 0.425 107 N N 3.736 122.434 118.700 -0.005 0.000 2.750 107 N HA 0.280 5.018 4.740 -0.003 0.000 0.253 107 N C -0.733 174.765 175.510 -0.021 0.000 1.408 107 N CA -0.521 52.523 53.050 -0.011 0.000 0.780 107 N CB 1.478 39.962 38.487 -0.006 0.000 1.191 107 N HN 0.682 nan 8.380 nan 0.000 0.511 108 T N -3.408 111.129 114.554 -0.027 0.000 2.949 108 T HA 0.323 4.671 4.350 -0.003 0.000 0.287 108 T C 1.050 175.730 174.700 -0.034 0.000 1.034 108 T CA -0.767 61.315 62.100 -0.030 0.000 1.018 108 T CB 2.207 71.054 68.868 -0.034 0.000 1.135 108 T HN 0.236 nan 8.240 nan 0.000 0.532 109 E N 0.412 120.593 120.200 -0.032 0.000 2.097 109 E HA -0.221 4.127 4.350 -0.003 0.000 0.196 109 E C 2.002 178.582 176.600 -0.034 0.000 1.000 109 E CA 1.355 57.734 56.400 -0.034 0.000 0.804 109 E CB 0.023 29.706 29.700 -0.028 0.000 0.740 109 E HN 0.680 nan 8.360 nan 0.000 0.454 110 R N -0.535 119.947 120.500 -0.030 0.000 2.290 110 R HA 0.171 4.509 4.340 -0.003 0.000 0.197 110 R C 0.174 176.460 176.300 -0.023 0.000 0.913 110 R CA -0.058 56.027 56.100 -0.025 0.000 1.040 110 R CB 0.180 30.467 30.300 -0.021 0.000 0.992 110 R HN 0.025 nan 8.270 nan 0.000 0.500 111 L N 0.838 122.044 121.223 -0.028 0.000 2.470 111 L HA 0.423 4.761 4.340 -0.003 0.000 0.268 111 L C -1.610 175.249 176.870 -0.019 0.000 0.964 111 L CA -0.219 54.608 54.840 -0.020 0.000 0.839 111 L CB 2.731 44.768 42.059 -0.036 0.000 1.276 111 L HN -0.067 nan 8.230 nan 0.000 0.403 112 T N 4.427 118.978 114.554 -0.004 0.000 2.815 112 T HA 0.723 5.071 4.350 -0.003 0.000 0.289 112 T C -1.029 173.703 174.700 0.055 0.000 1.000 112 T CA -0.349 61.755 62.100 0.007 0.000 0.958 112 T CB 1.265 70.121 68.868 -0.020 0.000 0.944 112 T HN 0.332 nan 8.240 nan 0.000 0.442 113 V N 6.207 126.163 119.914 0.069 0.000 2.588 113 V HA 0.445 4.563 4.120 -0.003 0.000 0.304 113 V C -2.351 173.819 176.094 0.128 0.000 1.042 113 V CA -2.397 59.975 62.300 0.119 0.000 0.877 113 V CB 2.070 33.968 31.823 0.124 0.000 0.996 113 V HN 0.615 nan 8.190 nan 0.000 0.425 114 P HA 0.025 nan 4.420 nan 0.000 0.269 114 P C -0.179 177.247 177.300 0.209 0.000 1.217 114 P CA -0.060 63.172 63.100 0.220 0.000 0.783 114 P CB 0.215 32.095 31.700 0.300 0.000 0.898 115 H N 2.717 121.871 119.070 0.139 0.000 3.094 115 H HA -0.129 4.425 4.556 -0.003 0.000 0.320 115 H C 0.766 176.150 175.328 0.094 0.000 1.000 115 H CA 0.458 56.583 56.048 0.128 0.000 1.413 115 H CB 0.355 30.159 29.762 0.070 0.000 1.405 115 H HN 0.495 nan 8.280 nan 0.000 0.586 116 Y N 3.071 123.161 120.300 -0.349 0.000 2.497 116 Y HA -0.050 4.497 4.550 -0.003 0.000 0.292 116 Y C 0.973 176.856 175.900 -0.028 0.000 1.137 116 Y CA 1.113 59.128 58.100 -0.142 0.000 1.285 116 Y CB 0.013 38.366 38.460 -0.179 0.000 0.991 116 Y HN 0.525 nan 8.280 nan 0.000 0.556 117 D N -0.170 119.839 120.400 -0.651 0.000 2.500 117 D HA 0.040 4.678 4.640 -0.003 0.000 0.217 117 D C 1.883 178.073 176.300 -0.184 0.000 1.159 117 D CA 0.406 54.108 54.000 -0.496 0.000 0.828 117 D CB -0.164 40.142 40.800 -0.823 0.000 1.039 117 D HN 0.454 nan 8.370 nan 0.000 0.512 118 M N -0.740 118.854 119.600 -0.009 0.000 2.279 118 M HA -0.051 4.427 4.480 -0.003 0.000 0.264 118 M C 1.215 177.392 176.300 -0.205 0.000 1.062 118 M CA 1.247 56.453 55.300 -0.158 0.000 1.099 118 M CB -0.343 32.221 32.600 -0.061 0.000 1.394 118 M HN -0.187 nan 8.290 nan 0.000 0.426 119 K N 0.712 121.009 120.400 -0.173 0.000 2.504 119 K HA 0.032 4.350 4.320 -0.003 0.000 0.195 119 K C 0.722 177.292 176.600 -0.050 0.000 1.036 119 K CA 0.563 56.738 56.287 -0.187 0.000 0.984 119 K CB -0.254 32.083 32.500 -0.271 0.000 0.788 119 K HN 0.511 nan 8.250 nan 0.000 0.488 120 N N 0.851 119.513 118.700 -0.063 0.000 2.236 120 N HA 0.023 4.761 4.740 -0.003 0.000 0.196 120 N C -0.326 175.207 175.510 0.038 0.000 1.114 120 N CA 0.254 53.348 53.050 0.073 0.000 0.859 120 N CB 0.628 39.114 38.487 -0.002 0.000 0.982 120 N HN 0.058 nan 8.380 nan 0.000 0.493 121 R N 0.051 120.368 120.500 -0.304 0.000 2.310 121 R HA 0.300 4.639 4.340 -0.003 0.000 0.316 121 R C 1.121 176.918 176.300 -0.839 0.000 1.004 121 R CA -0.344 55.414 56.100 -0.569 0.000 0.900 121 R CB 1.045 30.784 30.300 -0.934 0.000 1.152 121 R HN -0.023 nan 8.270 nan 0.000 0.513 122 G N 2.649 110.985 108.800 -0.772 0.000 2.450 122 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.220 122 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.220 122 G C 1.101 175.842 174.900 -0.265 0.000 1.130 122 G CA 0.708 45.373 45.100 -0.724 0.000 0.760 122 G HN 0.670 nan 8.290 nan 0.000 0.557 123 F N -0.719 119.158 119.950 -0.121 0.000 2.502 123 F HA 0.317 4.842 4.527 -0.003 0.000 0.298 123 F C 2.338 178.069 175.800 -0.116 0.000 1.111 123 F CA 0.571 58.530 58.000 -0.067 0.000 1.445 123 F CB -0.206 38.774 39.000 -0.034 0.000 1.081 123 F HN 0.072 nan 8.300 nan 0.000 0.558 124 M N 0.088 119.299 119.600 -0.648 0.000 2.429 124 M HA 0.082 4.560 4.480 -0.003 0.000 0.265 124 M C 2.118 178.236 176.300 -0.304 0.000 1.120 124 M CA 0.964 56.016 55.300 -0.414 0.000 1.173 124 M CB -0.179 32.093 32.600 -0.546 0.000 1.343 124 M HN 0.242 nan 8.290 nan 0.000 0.464 125 L N -1.592 119.366 121.223 -0.442 0.000 2.072 125 L HA -0.152 4.186 4.340 -0.003 0.000 0.205 125 L C 2.126 178.791 176.870 -0.343 0.000 1.079 125 L CA 1.447 56.026 54.840 -0.436 0.000 0.752 125 L CB -0.536 41.108 42.059 -0.692 0.000 0.906 125 L HN 0.418 nan 8.230 nan 0.000 0.436 126 W N 0.696 121.831 121.300 -0.276 0.000 2.355 126 W HA -0.110 4.548 4.660 -0.004 0.000 0.309 126 W C -0.267 176.135 176.519 -0.195 0.000 1.206 126 W CA 0.573 57.795 57.345 -0.205 0.000 1.284 126 W CB -1.550 27.725 29.460 -0.309 0.000 1.145 126 W HN 0.102 nan 8.180 nan 0.000 0.502 127 P HA -0.188 nan 4.420 nan 0.000 0.217 127 P C 1.672 179.025 177.300 0.088 0.000 1.150 127 P CA 1.217 64.320 63.100 0.005 0.000 0.832 127 P CB -0.241 31.491 31.700 0.053 0.000 0.787 128 L N -1.124 120.103 121.223 0.008 0.000 2.046 128 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 128 L C 2.193 179.042 176.870 -0.035 0.000 1.077 128 L CA 1.783 56.587 54.840 -0.061 0.000 0.747 128 L CB -1.531 40.426 42.059 -0.169 0.000 0.896 128 L HN -0.127 nan 8.230 nan 0.000 0.432 129 F N 0.490 120.373 119.950 -0.112 0.000 2.234 129 F HA -0.177 4.348 4.527 -0.002 0.000 0.299 129 F C 2.436 178.262 175.800 0.043 0.000 1.087 129 F CA 1.793 59.754 58.000 -0.066 0.000 1.340 129 F CB -0.285 38.658 39.000 -0.096 0.000 1.031 129 F HN 0.382 nan 8.300 nan 0.000 0.500 130 E N 0.746 120.967 120.200 0.036 0.000 2.110 130 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 130 E C 2.046 178.600 176.600 -0.077 0.000 0.988 130 E CA 1.912 58.303 56.400 -0.015 0.000 0.804 130 E CB -0.354 29.467 29.700 0.202 0.000 0.745 130 E HN 0.683 nan 8.360 nan 0.000 0.458 131 I N -3.485 117.069 120.570 -0.026 0.000 3.968 131 I HA 0.374 4.542 4.170 -0.003 0.000 0.328 131 I C 0.694 176.796 176.117 -0.025 0.000 1.290 131 I CA 0.106 61.408 61.300 0.003 0.000 1.163 131 I CB 0.949 39.005 38.000 0.093 0.000 1.024 131 I HN 0.018 nan 8.210 nan 0.000 0.413 132 A N 2.389 125.136 122.820 -0.121 0.000 3.453 132 A HA 0.489 4.807 4.320 -0.003 0.000 0.262 132 A C -1.965 175.503 177.584 -0.193 0.000 1.026 132 A CA -0.680 51.268 52.037 -0.149 0.000 0.938 132 A CB -0.160 18.674 19.000 -0.275 0.000 1.246 132 A HN 0.099 nan 8.150 nan 0.000 0.546 133 P HA -0.120 nan 4.420 nan 0.000 0.222 133 P C 0.387 177.675 177.300 -0.021 0.000 1.147 133 P CA 1.224 64.102 63.100 -0.370 0.000 0.790 133 P CB 0.392 31.758 31.700 -0.557 0.000 0.780 134 E N -0.282 119.891 120.200 -0.046 0.000 2.419 134 E HA 0.124 4.472 4.350 -0.003 0.000 0.190 134 E C 0.753 177.337 176.600 -0.026 0.000 1.040 134 E CA -0.674 55.724 56.400 -0.004 0.000 0.900 134 E CB -0.529 29.164 29.700 -0.012 0.000 1.054 134 E HN 0.334 nan 8.360 nan 0.000 0.462 135 L N 1.339 122.518 121.223 -0.075 0.000 2.490 135 L HA 0.023 4.361 4.340 -0.003 0.000 0.274 135 L C -0.478 176.324 176.870 -0.114 0.000 1.201 135 L CA -0.033 54.712 54.840 -0.159 0.000 0.869 135 L CB 0.573 42.429 42.059 -0.338 0.000 1.123 135 L HN -0.230 nan 8.230 nan 0.000 0.484 136 V N 5.347 125.196 119.914 -0.108 0.000 2.540 136 V HA 0.347 4.465 4.120 -0.003 0.000 0.302 136 V C -0.090 175.968 176.094 -0.059 0.000 1.035 136 V CA -0.612 61.678 62.300 -0.017 0.000 0.873 136 V CB 1.467 33.303 31.823 0.022 0.000 0.992 136 V HN 0.503 nan 8.190 nan 0.000 0.428 137 F N 4.940 124.877 119.950 -0.021 0.000 2.444 137 F HA 0.283 4.809 4.527 -0.002 0.000 0.331 137 F C -1.001 174.803 175.800 0.007 0.000 1.167 137 F CA -1.366 56.628 58.000 -0.010 0.000 1.262 137 F CB 0.304 39.294 39.000 -0.017 0.000 1.196 137 F HN 0.361 nan 8.300 nan 0.000 0.583 138 P HA -0.176 nan 4.420 nan 0.000 0.219 138 P C 0.670 178.037 177.300 0.111 0.000 1.146 138 P CA 1.467 64.643 63.100 0.126 0.000 0.808 138 P CB -0.080 31.694 31.700 0.123 0.000 0.779 139 D N -1.965 118.511 120.400 0.126 0.000 2.363 139 D HA 0.055 4.693 4.640 -0.003 0.000 0.226 139 D C 1.488 177.828 176.300 0.065 0.000 1.020 139 D CA 0.785 54.829 54.000 0.073 0.000 0.892 139 D CB -0.894 39.930 40.800 0.040 0.000 0.900 139 D HN 0.253 nan 8.370 nan 0.000 0.531 140 G N -0.279 108.577 108.800 0.093 0.000 2.213 140 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.236 140 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.236 140 G C 0.052 175.000 174.900 0.081 0.000 0.991 140 G CA -0.050 45.093 45.100 0.072 0.000 0.629 140 G HN 0.421 nan 8.290 nan 0.000 0.517 141 E N 0.921 121.179 120.200 0.097 0.000 2.376 141 E HA 0.383 4.731 4.350 -0.003 0.000 0.266 141 E C 0.717 177.433 176.600 0.192 0.000 1.009 141 E CA 0.128 56.575 56.400 0.079 0.000 0.902 141 E CB 0.313 29.989 29.700 -0.040 0.000 0.972 141 E HN 0.447 nan 8.360 nan 0.000 0.439 142 M N 3.761 123.433 119.600 0.120 0.000 2.180 142 M HA 0.032 4.510 4.480 -0.003 0.000 0.358 142 M C 1.180 177.572 176.300 0.153 0.000 1.233 142 M CA -0.392 54.982 55.300 0.124 0.000 1.114 142 M CB 0.949 33.583 32.600 0.057 0.000 1.594 142 M HN 0.496 nan 8.290 nan 0.000 0.467 143 L N 4.880 126.212 121.223 0.181 0.000 2.043 143 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 143 L C 2.644 179.514 176.870 -0.000 0.000 1.075 143 L CA 2.142 57.080 54.840 0.163 0.000 0.752 143 L CB -0.633 41.469 42.059 0.073 0.000 0.891 143 L HN 0.833 nan 8.230 nan 0.000 0.432 144 R N -0.853 119.658 120.500 0.018 0.000 2.105 144 R HA -0.254 4.085 4.340 -0.003 0.000 0.239 144 R C 2.194 178.445 176.300 -0.082 0.000 1.135 144 R CA 1.813 57.859 56.100 -0.089 0.000 0.967 144 R CB -0.732 29.612 30.300 0.074 0.000 0.861 144 R HN 0.458 nan 8.270 nan 0.000 0.442 145 Q N 1.123 120.907 119.800 -0.026 0.000 2.119 145 Q HA -0.003 4.335 4.340 -0.003 0.000 0.201 145 Q C 2.037 178.031 176.000 -0.010 0.000 0.972 145 Q CA 1.733 57.527 55.803 -0.015 0.000 0.847 145 Q CB -0.118 28.612 28.738 -0.013 0.000 0.903 145 Q HN 0.544 nan 8.270 nan 0.000 0.433 146 I N -0.242 120.308 120.570 -0.032 0.000 2.179 146 I HA -0.291 3.877 4.170 -0.003 0.000 0.242 146 I C 2.021 178.126 176.117 -0.020 0.000 1.088 146 I CA 0.989 62.267 61.300 -0.037 0.000 1.357 146 I CB -0.294 37.671 38.000 -0.059 0.000 1.051 146 I HN 0.219 nan 8.210 nan 0.000 0.409 147 L N -0.331 120.812 121.223 -0.134 0.000 2.079 147 L HA -0.274 4.065 4.340 -0.003 0.000 0.210 147 L C 2.734 179.559 176.870 -0.075 0.000 1.081 147 L CA 1.307 56.025 54.840 -0.204 0.000 0.752 147 L CB -0.807 40.798 42.059 -0.756 0.000 0.896 147 L HN 0.410 nan 8.230 nan 0.000 0.433 148 H N -0.417 118.568 119.070 -0.141 0.000 2.307 148 H HA -0.118 4.436 4.556 -0.003 0.000 0.303 148 H C 2.178 177.471 175.328 -0.059 0.000 1.073 148 H CA 1.969 57.973 56.048 -0.074 0.000 1.338 148 H CB 0.249 29.971 29.762 -0.067 0.000 1.389 148 H HN 0.195 nan 8.280 nan 0.000 0.503 149 T N 1.078 115.675 114.554 0.071 0.000 2.652 149 T HA -0.117 4.231 4.350 -0.003 0.000 0.267 149 T C 2.008 176.650 174.700 -0.096 0.000 1.039 149 T CA 1.303 63.403 62.100 -0.000 0.000 1.153 149 T CB -0.083 68.780 68.868 -0.009 0.000 0.863 149 T HN 0.389 nan 8.240 nan 0.000 0.428 150 R N 0.861 121.270 120.500 -0.152 0.000 2.299 150 R HA 0.391 4.729 4.340 -0.003 0.000 0.197 150 R C 1.226 177.279 176.300 -0.411 0.000 0.971 150 R CA 0.467 56.372 56.100 -0.326 0.000 1.030 150 R CB -0.100 29.916 30.300 -0.475 0.000 0.932 150 R HN 0.344 nan 8.270 nan 0.000 0.477 151 A N 1.030 123.714 122.820 -0.225 0.000 2.739 151 A HA -0.215 4.103 4.320 -0.003 0.000 0.296 151 A C -0.106 177.433 177.584 -0.075 0.000 1.488 151 A CA 0.397 52.354 52.037 -0.134 0.000 0.746 151 A CB -2.425 16.493 19.000 -0.136 0.000 1.047 151 A HN 0.292 nan 8.150 nan 0.000 0.477 152 F N 0.922 120.905 119.950 0.055 0.000 2.545 152 F HA 0.270 4.795 4.527 -0.003 0.000 0.348 152 F C 1.136 177.112 175.800 0.294 0.000 1.163 152 F CA 0.614 58.715 58.000 0.168 0.000 1.331 152 F CB 0.415 39.533 39.000 0.198 0.000 1.138 152 F HN 0.366 nan 8.300 nan 0.000 0.602 153 D N 2.666 123.324 120.400 0.430 0.000 2.345 153 D HA 0.106 4.745 4.640 -0.003 0.000 0.247 153 D C 0.133 176.527 176.300 0.157 0.000 1.108 153 D CA -0.159 53.981 54.000 0.234 0.000 0.894 153 D CB 0.791 41.677 40.800 0.143 0.000 1.203 153 D HN 0.351 nan 8.370 nan 0.000 0.430 154 K N 0.998 121.269 120.400 -0.215 0.000 2.286 154 K HA 0.241 4.559 4.320 -0.003 0.000 0.256 154 K C 0.071 176.477 176.600 -0.322 0.000 0.999 154 K CA -0.282 55.552 56.287 -0.755 0.000 0.908 154 K CB 0.522 32.570 32.500 -0.753 0.000 0.981 154 K HN 0.260 nan 8.250 nan 0.000 0.500 155 L N 1.590 122.627 121.223 -0.310 0.000 2.343 155 L HA 0.281 4.619 4.340 -0.003 0.000 0.275 155 L C 0.338 177.287 176.870 0.132 0.000 1.056 155 L CA -1.128 53.726 54.840 0.023 0.000 0.804 155 L CB 0.643 42.788 42.059 0.143 0.000 1.203 155 L HN 0.473 nan 8.230 nan 0.000 0.440 156 N N 1.656 120.439 118.700 0.138 0.000 2.482 156 N HA 0.152 4.890 4.740 -0.003 0.000 0.260 156 N C -0.260 175.356 175.510 0.177 0.000 1.236 156 N CA -0.409 52.709 53.050 0.113 0.000 0.938 156 N CB 0.788 39.309 38.487 0.055 0.000 1.128 156 N HN 0.395 nan 8.380 nan 0.000 0.448 157 K N 0.579 121.013 120.400 0.056 0.000 2.258 157 K HA 0.046 4.364 4.320 -0.003 0.000 0.264 157 K C 0.736 177.389 176.600 0.088 0.000 1.007 157 K CA -0.330 55.940 56.287 -0.028 0.000 0.941 157 K CB 0.934 33.377 32.500 -0.094 0.000 0.966 157 K HN 0.550 nan 8.250 nan 0.000 0.480 158 W N 0.000 121.291 121.300 -0.014 0.000 2.388 158 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 158 W CA 0.000 57.374 57.345 0.048 0.000 1.226 158 W CB 0.000 29.535 29.460 0.125 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535