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 3kue_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIALQQ 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 0.000 174.478 174.700 -0.371 0.000 1.109 1 T CA 0.000 61.941 62.100 -0.265 0.000 1.349 1 T CB 0.000 68.630 68.868 -0.397 0.000 0.612 2 V N 2.260 121.955 119.914 -0.365 0.000 2.408 2 V HA 0.694 15.605 4.120 17.985 0.000 0.267 2 V C 0.544 176.299 176.094 -0.565 0.000 1.047 2 V CA -0.327 61.714 62.300 -0.431 0.000 0.937 2 V CB 0.716 32.314 31.823 -0.375 0.000 0.999 2 V HN 1.114 nan 8.190 nan 0.000 0.472 3 A N 5.184 127.667 122.820 -0.562 0.000 2.324 3 A HA 0.831 15.942 4.320 17.985 0.000 0.330 3 A C -1.279 176.053 177.584 -0.420 0.000 1.165 3 A CA -0.483 51.312 52.037 -0.404 0.000 0.813 3 A CB 0.768 19.640 19.000 -0.212 0.000 1.197 3 A HN 0.695 nan 8.150 nan 0.000 0.484 4 Y N 1.033 121.317 120.300 -0.027 0.000 2.335 4 Y HA 0.581 15.928 4.550 17.997 0.000 0.338 4 Y C 0.014 175.931 175.900 0.029 0.000 0.977 4 Y CA -0.265 57.828 58.100 -0.012 0.000 1.114 4 Y CB 1.617 40.054 38.460 -0.039 0.000 1.182 4 Y HN 0.467 nan 8.280 nan 0.000 0.463 5 I N 3.142 123.806 120.570 0.158 0.000 2.433 5 I HA 0.605 15.566 4.170 17.985 0.000 0.292 5 I C -0.365 175.818 176.117 0.110 0.000 1.001 5 I CA -1.002 60.370 61.300 0.120 0.000 1.119 5 I CB 1.700 39.751 38.000 0.085 0.000 1.289 5 I HN 0.670 nan 8.210 nan 0.000 0.438 6 A N 7.712 130.583 122.820 0.086 0.000 2.309 6 A HA 0.786 15.897 4.320 17.985 0.000 0.298 6 A C -0.497 177.130 177.584 0.072 0.000 1.165 6 A CA -0.303 51.777 52.037 0.072 0.000 0.821 6 A CB 0.351 19.371 19.000 0.033 0.000 1.102 6 A HN 0.669 nan 8.150 nan 0.000 0.500 7 I N 1.700 122.310 120.570 0.067 0.000 2.474 7 I HA 0.630 15.590 4.170 17.985 0.000 0.294 7 I C 0.569 176.699 176.117 0.021 0.000 1.005 7 I CA -0.396 60.922 61.300 0.030 0.000 1.113 7 I CB 2.431 40.424 38.000 -0.011 0.000 1.289 7 I HN 0.719 nan 8.210 nan 0.000 0.436 8 G N 2.664 111.472 108.800 0.012 0.000 2.701 8 G HA2 0.595 15.346 3.960 17.985 0.000 0.300 8 G HA3 0.595 15.346 3.960 17.985 0.000 0.300 8 G C -1.684 173.220 174.900 0.007 0.000 1.410 8 G CA -0.410 44.699 45.100 0.014 0.000 1.014 8 G HN 0.486 nan 8.290 nan 0.000 0.509 9 S N 0.080 115.763 115.700 -0.029 0.000 2.543 9 S HA 0.480 15.741 4.470 17.985 0.000 0.271 9 S C -0.338 174.179 174.600 -0.138 0.000 1.148 9 S CA -0.735 57.422 58.200 -0.072 0.000 0.914 9 S CB 1.238 64.352 63.200 -0.144 0.000 1.096 9 S HN 0.861 nan 8.310 nan 0.000 0.471 10 N N 4.336 122.890 118.700 -0.244 0.000 2.282 10 N HA 0.217 15.747 4.740 17.985 0.000 0.240 10 N C -0.546 174.839 175.510 -0.208 0.000 1.182 10 N CA -0.287 52.555 53.050 -0.347 0.000 0.874 10 N CB -0.179 37.816 38.487 -0.819 0.000 1.126 10 N HN 0.475 nan 8.380 nan 0.000 0.516 11 L N 0.849 121.982 121.223 -0.150 0.000 2.349 11 L HA 0.493 15.624 4.340 17.985 0.000 0.275 11 L C 1.244 178.065 176.870 -0.081 0.000 1.115 11 L CA -0.021 54.755 54.840 -0.108 0.000 0.820 11 L CB 0.995 42.998 42.059 -0.094 0.000 1.135 11 L HN 0.287 nan 8.230 nan 0.000 0.445 12 A N 3.176 125.960 122.820 -0.061 0.000 5.324 12 A HA -0.291 14.820 4.320 17.985 0.000 0.337 12 A C 0.605 178.179 177.584 -0.016 0.000 1.730 12 A CA 1.550 53.565 52.037 -0.037 0.000 0.711 12 A CB -1.559 17.418 19.000 -0.038 0.000 1.434 12 A HN 0.638 nan 8.150 nan 0.000 0.400 13 S N 2.053 117.747 115.700 -0.011 0.000 2.404 13 S HA 0.521 15.781 4.470 17.985 0.000 0.309 13 S C -1.933 172.645 174.600 -0.036 0.000 1.076 13 S CA -0.294 57.917 58.200 0.019 0.000 1.095 13 S CB 1.317 64.536 63.200 0.032 0.000 0.972 13 S HN 0.466 nan 8.310 nan 0.000 0.484 14 P HA -0.038 nan 4.420 nan 0.000 0.221 14 P C 1.535 178.611 177.300 -0.372 0.000 1.150 14 P CA 0.341 63.293 63.100 -0.247 0.000 0.800 14 P CB 0.183 31.664 31.700 -0.364 0.000 0.787 15 L N 0.513 121.541 121.223 -0.325 0.000 2.012 15 L HA -0.220 14.911 4.340 17.985 0.000 0.210 15 L C 2.385 179.135 176.870 -0.199 0.000 1.073 15 L CA 2.178 56.825 54.840 -0.322 0.000 0.748 15 L CB -0.516 41.505 42.059 -0.065 0.000 0.891 15 L HN 0.115 nan 8.230 nan 0.000 0.431 16 E N -1.695 118.440 120.200 -0.108 0.000 2.299 16 E HA -0.202 14.939 4.350 17.985 0.000 0.193 16 E C 1.870 178.415 176.600 -0.091 0.000 0.998 16 E CA 0.157 56.516 56.400 -0.068 0.000 0.851 16 E CB -0.098 29.585 29.700 -0.028 0.000 0.795 16 E HN 0.483 nan 8.360 nan 0.000 0.492 17 Q N 0.974 120.699 119.800 -0.124 0.000 2.061 17 Q HA -0.104 15.027 4.340 17.985 0.000 0.204 17 Q C 2.481 178.390 176.000 -0.150 0.000 0.984 17 Q CA 1.488 57.217 55.803 -0.124 0.000 0.846 17 Q CB -0.356 28.299 28.738 -0.139 0.000 0.902 17 Q HN 0.288 nan 8.270 nan 0.000 0.421 18 V N 2.051 121.819 119.914 -0.245 0.000 2.427 18 V HA -0.200 14.711 4.120 17.985 0.000 0.248 18 V C 1.908 177.895 176.094 -0.179 0.000 1.051 18 V CA 1.495 63.618 62.300 -0.295 0.000 1.048 18 V CB -0.536 30.926 31.823 -0.602 0.000 0.666 18 V HN 0.325 nan 8.190 nan 0.000 0.456 19 N N 0.693 119.317 118.700 -0.127 0.000 2.166 19 N HA -0.108 15.423 4.740 17.985 0.000 0.186 19 N C 1.890 177.392 175.510 -0.013 0.000 1.019 19 N CA 1.593 54.635 53.050 -0.013 0.000 0.856 19 N CB -0.407 38.098 38.487 0.029 0.000 0.993 19 N HN 0.493 nan 8.380 nan 0.000 0.426 20 A N 0.998 123.797 122.820 -0.035 0.000 1.902 20 A HA 0.033 15.144 4.320 17.985 0.000 0.217 20 A C 2.371 179.942 177.584 -0.021 0.000 1.181 20 A CA 1.844 53.866 52.037 -0.024 0.000 0.623 20 A CB -0.781 18.200 19.000 -0.031 0.000 0.818 20 A HN 0.304 nan 8.150 nan 0.000 0.443 21 A N -0.312 122.487 122.820 -0.036 0.000 1.933 21 A HA -0.035 15.076 4.320 17.985 0.000 0.218 21 A C 2.175 179.756 177.584 -0.005 0.000 1.175 21 A CA 1.476 53.499 52.037 -0.023 0.000 0.628 21 A CB -0.577 18.400 19.000 -0.038 0.000 0.814 21 A HN 0.473 nan 8.150 nan 0.000 0.444 22 L N -0.569 120.654 121.223 -0.000 0.000 2.017 22 L HA -0.213 14.917 4.340 17.985 0.000 0.208 22 L C 2.649 179.531 176.870 0.019 0.000 1.073 22 L CA 1.988 56.843 54.840 0.026 0.000 0.745 22 L CB -0.424 41.672 42.059 0.061 0.000 0.894 22 L HN 0.494 nan 8.230 nan 0.000 0.432 23 K N 0.447 120.856 120.400 0.015 0.000 2.032 23 K HA -0.239 14.872 4.320 17.985 0.000 0.209 23 K C 2.090 178.692 176.600 0.003 0.000 1.048 23 K CA 1.600 57.893 56.287 0.010 0.000 0.927 23 K CB -0.137 32.368 32.500 0.008 0.000 0.712 23 K HN 0.280 nan 8.250 nan 0.000 0.441 24 A N 1.384 124.206 122.820 0.003 0.000 1.933 24 A HA -0.116 14.995 4.320 17.985 0.000 0.218 24 A C 2.154 179.738 177.584 -0.001 0.000 1.175 24 A CA 1.277 53.317 52.037 0.005 0.000 0.628 24 A CB -0.565 18.442 19.000 0.012 0.000 0.814 24 A HN 0.348 nan 8.150 nan 0.000 0.444 25 L N -0.756 120.467 121.223 -0.000 0.000 2.046 25 L HA -0.158 14.973 4.340 17.985 0.000 0.208 25 L C 2.809 179.654 176.870 -0.041 0.000 1.077 25 L CA 1.207 56.041 54.840 -0.011 0.000 0.747 25 L CB -0.821 41.239 42.059 0.003 0.000 0.896 25 L HN 0.504 nan 8.230 nan 0.000 0.432 26 G N -0.880 107.905 108.800 -0.026 0.000 2.448 26 G HA2 -0.225 14.525 3.960 17.985 0.000 0.219 26 G HA3 -0.225 14.525 3.960 17.985 0.000 0.219 26 G C 1.023 175.889 174.900 -0.057 0.000 1.127 26 G CA 0.677 45.757 45.100 -0.034 0.000 0.766 26 G HN 0.317 nan 8.290 nan 0.000 0.552 27 D N 0.150 120.521 120.400 -0.049 0.000 2.340 27 D HA 0.109 15.540 4.640 17.985 0.000 0.220 27 D C 1.134 177.375 176.300 -0.099 0.000 1.039 27 D CA -0.185 53.783 54.000 -0.052 0.000 0.866 27 D CB 0.289 41.077 40.800 -0.020 0.000 0.913 27 D HN 0.290 nan 8.370 nan 0.000 0.523 28 I N 2.194 122.672 120.570 -0.153 0.000 2.752 28 I HA 0.001 14.962 4.170 17.985 0.000 0.287 28 I C -1.963 173.964 176.117 -0.317 0.000 1.188 28 I CA -1.444 59.673 61.300 -0.305 0.000 1.427 28 I CB 0.327 38.129 38.000 -0.330 0.000 1.365 28 I HN -0.304 nan 8.210 nan 0.000 0.585 29 P HA 0.033 nan 4.420 nan 0.000 0.268 29 P C -0.374 176.788 177.300 -0.230 0.000 1.205 29 P CA 0.064 63.032 63.100 -0.219 0.000 0.771 29 P CB 0.343 31.961 31.700 -0.136 0.000 0.858 30 E N -1.021 119.063 120.200 -0.193 0.000 2.791 30 E HA -0.147 14.994 4.350 17.985 0.000 0.271 30 E C -0.658 175.753 176.600 -0.314 0.000 1.044 30 E CA 0.634 56.940 56.400 -0.158 0.000 0.814 30 E CB -1.838 27.825 29.700 -0.061 0.000 1.400 30 E HN 0.442 nan 8.360 nan 0.000 0.423 31 S N -0.267 115.040 115.700 -0.655 0.000 2.541 31 S HA 0.596 15.857 4.470 17.985 0.000 0.271 31 S C -0.918 173.117 174.600 -0.941 0.000 1.133 31 S CA -0.914 56.912 58.200 -0.624 0.000 0.876 31 S CB 1.723 64.739 63.200 -0.307 0.000 1.105 31 S HN 0.253 nan 8.310 nan 0.000 0.470 32 H N 0.786 119.818 119.070 -0.064 0.000 2.947 32 H HA 0.390 15.736 4.556 17.984 0.000 0.354 32 H C -0.939 174.353 175.328 -0.060 0.000 1.085 32 H CA -0.591 55.424 56.048 -0.055 0.000 1.253 32 H CB 1.072 30.803 29.762 -0.051 0.000 1.757 32 H HN 0.459 nan 8.280 nan 0.000 0.523 33 I N 3.787 124.384 120.570 0.045 0.000 2.517 33 I HA -0.096 14.865 4.170 17.985 0.000 0.285 33 I C 1.402 177.527 176.117 0.014 0.000 1.106 33 I CA 0.151 61.459 61.300 0.014 0.000 1.402 33 I CB 0.805 38.815 38.000 0.017 0.000 1.399 33 I HN 0.463 nan 8.210 nan 0.000 0.535 34 L N 4.422 125.636 121.223 -0.014 0.000 2.145 34 L HA 0.108 15.238 4.340 17.985 0.000 0.201 34 L C 1.047 177.913 176.870 -0.007 0.000 1.075 34 L CA 0.989 55.817 54.840 -0.021 0.000 0.773 34 L CB -0.155 41.873 42.059 -0.052 0.000 0.936 34 L HN 0.629 nan 8.230 nan 0.000 0.451 35 T N -1.299 113.257 114.554 0.004 0.000 2.802 35 T HA 0.555 15.696 4.350 17.985 0.000 0.311 35 T C -1.631 173.098 174.700 0.049 0.000 1.405 35 T CA -0.424 61.689 62.100 0.022 0.000 1.016 35 T CB 1.820 70.703 68.868 0.023 0.000 1.352 35 T HN -0.245 nan 8.240 nan 0.000 0.498 36 V N 3.131 123.077 119.914 0.053 0.000 2.656 36 V HA 0.629 15.539 4.120 17.985 0.000 0.307 36 V C 0.610 176.755 176.094 0.084 0.000 1.051 36 V CA -0.870 61.484 62.300 0.090 0.000 0.893 36 V CB 1.880 33.762 31.823 0.098 0.000 0.999 36 V HN 1.119 nan 8.190 nan 0.000 0.426 37 S N 3.335 119.126 115.700 0.152 0.000 2.606 37 S HA 0.323 15.584 4.470 17.985 0.000 0.257 37 S C 0.490 175.158 174.600 0.113 0.000 1.327 37 S CA -0.389 57.919 58.200 0.181 0.000 0.984 37 S CB 0.618 64.001 63.200 0.305 0.000 0.941 37 S HN 0.705 nan 8.310 nan 0.000 0.576 38 S N 0.490 116.244 115.700 0.090 0.000 2.587 38 S HA 0.316 15.576 4.470 17.985 0.000 0.260 38 S C -0.421 174.226 174.600 0.077 0.000 1.353 38 S CA -0.095 58.029 58.200 -0.127 0.000 0.995 38 S CB -0.357 62.674 63.200 -0.281 0.000 0.912 38 S HN 0.493 nan 8.310 nan 0.000 0.568 39 F N 1.090 120.973 119.950 -0.112 0.000 2.408 39 F HA 0.485 15.795 4.527 17.971 0.000 0.344 39 F C 0.008 175.764 175.800 -0.074 0.000 1.112 39 F CA -1.358 56.633 58.000 -0.015 0.000 1.096 39 F CB 0.006 38.959 39.000 -0.078 0.000 1.129 39 F HN 0.396 nan 8.300 nan 0.000 0.486 40 Y N 1.210 121.725 120.300 0.359 0.000 2.567 40 Y HA 0.626 16.081 4.550 18.175 0.000 0.333 40 Y C 0.170 176.312 175.900 0.403 0.000 1.106 40 Y CA -1.178 57.115 58.100 0.322 0.000 1.157 40 Y CB 1.584 40.191 38.460 0.246 0.000 1.277 40 Y HN 0.420 nan 8.280 nan 0.000 0.490 41 R N 0.549 121.360 120.500 0.517 0.000 2.439 41 R HA 0.545 15.676 4.340 17.985 0.000 0.310 41 R C -1.649 174.834 176.300 0.305 0.000 0.955 41 R CA -0.350 56.031 56.100 0.469 0.000 0.853 41 R CB 1.118 31.568 30.300 0.249 0.000 1.171 41 R HN 0.757 nan 8.270 nan 0.000 0.449 42 T N 7.129 121.855 114.554 0.287 0.000 2.791 42 T HA 0.377 15.518 4.350 17.985 0.000 0.288 42 T C -2.599 172.230 174.700 0.216 0.000 0.999 42 T CA -1.532 60.678 62.100 0.185 0.000 0.952 42 T CB 1.803 70.677 68.868 0.010 0.000 0.938 42 T HN 0.443 nan 8.240 nan 0.000 0.444 43 P HA 0.276 nan 4.420 nan 0.000 0.274 43 P C -2.381 175.025 177.300 0.178 0.000 1.237 43 P CA -1.489 61.695 63.100 0.141 0.000 0.793 43 P CB -0.259 31.493 31.700 0.087 0.000 0.977 44 P HA 0.152 nan 4.420 nan 0.000 0.274 44 P C -0.505 176.872 177.300 0.127 0.000 1.246 44 P CA -0.187 63.032 63.100 0.198 0.000 0.795 44 P CB 0.734 32.517 31.700 0.139 0.000 1.006 45 L N 0.628 121.923 121.223 0.120 0.000 2.326 45 L HA 0.527 15.658 4.340 17.985 0.000 0.278 45 L C 0.632 177.546 176.870 0.073 0.000 1.092 45 L CA 0.769 55.660 54.840 0.085 0.000 0.810 45 L CB -0.030 42.077 42.059 0.079 0.000 1.153 45 L HN 0.851 nan 8.230 nan 0.000 0.439 46 G N 4.149 112.984 108.800 0.058 0.000 2.730 46 G HA2 -0.166 14.584 3.960 17.985 0.000 0.686 46 G HA3 -0.166 14.584 3.960 17.985 0.000 0.686 46 G C -2.036 172.889 174.900 0.043 0.000 1.343 46 G CA -0.323 44.806 45.100 0.047 0.000 0.826 46 G HN 0.589 nan 8.290 nan 0.000 0.582 47 P HA -0.064 nan 4.420 nan 0.000 0.223 47 P C 0.842 178.158 177.300 0.027 0.000 1.151 47 P CA 0.862 63.979 63.100 0.027 0.000 0.787 47 P CB -0.005 31.709 31.700 0.023 0.000 0.788 48 Q N 1.029 120.847 119.800 0.031 0.000 2.354 48 Q HA -0.037 15.094 4.340 17.985 0.000 0.310 48 Q C -0.285 175.730 176.000 0.025 0.000 1.104 48 Q CA 0.375 56.196 55.803 0.029 0.000 0.968 48 Q CB -0.240 28.520 28.738 0.036 0.000 1.251 48 Q HN 0.056 nan 8.270 nan 0.000 0.411 49 D N 2.834 123.244 120.400 0.018 0.000 2.455 49 D HA 0.052 15.482 4.640 17.985 0.000 0.234 49 D C -0.613 175.693 176.300 0.010 0.000 1.224 49 D CA 0.428 54.435 54.000 0.011 0.000 0.999 49 D CB 0.216 41.020 40.800 0.006 0.000 1.072 49 D HN 0.253 nan 8.370 nan 0.000 0.514 50 Q N 1.824 121.631 119.800 0.012 0.000 2.348 50 Q HA 0.543 15.674 4.340 17.985 0.000 0.271 50 Q C -2.220 173.772 176.000 -0.015 0.000 1.067 50 Q CA -2.013 53.791 55.803 0.001 0.000 0.839 50 Q CB 1.699 30.448 28.738 0.019 0.000 1.354 50 Q HN 0.165 nan 8.270 nan 0.000 0.447 51 P HA 0.081 nan 4.420 nan 0.000 0.275 51 P C -1.075 176.183 177.300 -0.070 0.000 1.228 51 P CA -0.295 62.774 63.100 -0.052 0.000 0.786 51 P CB 0.548 32.202 31.700 -0.078 0.000 0.927 52 D N 0.772 121.188 120.400 0.027 0.000 2.362 52 D HA 0.109 15.540 4.640 17.985 0.000 0.242 52 D C -0.274 176.111 176.300 0.142 0.000 1.132 52 D CA 0.381 54.457 54.000 0.127 0.000 0.907 52 D CB 0.115 41.001 40.800 0.143 0.000 1.195 52 D HN 0.263 nan 8.370 nan 0.000 0.429 53 Y N 0.453 120.842 120.300 0.148 0.000 2.308 53 Y HA 0.286 15.629 4.550 17.988 0.000 0.329 53 Y C 0.509 176.501 175.900 0.153 0.000 1.111 53 Y CA -0.576 57.562 58.100 0.064 0.000 1.179 53 Y CB 0.910 39.318 38.460 -0.086 0.000 1.201 53 Y HN 0.155 nan 8.280 nan 0.000 0.483 54 L N 5.420 126.672 121.223 0.049 0.000 2.275 54 L HA 0.448 15.579 4.340 17.985 0.000 0.288 54 L C -0.960 175.866 176.870 -0.074 0.000 1.046 54 L CA -0.342 54.377 54.840 -0.203 0.000 0.805 54 L CB 0.250 41.740 42.059 -0.949 0.000 1.193 54 L HN 0.706 nan 8.230 nan 0.000 0.426 55 N N 4.642 123.397 118.700 0.092 0.000 2.314 55 N HA 0.784 16.315 4.740 17.985 0.000 0.304 55 N C -1.147 174.509 175.510 0.242 0.000 1.073 55 N CA -0.509 52.632 53.050 0.152 0.000 0.822 55 N CB 2.260 40.896 38.487 0.248 0.000 1.280 55 N HN 0.652 nan 8.380 nan 0.000 0.489 56 A N 0.338 123.271 122.820 0.188 0.000 2.594 56 A HA 0.858 15.969 4.320 17.985 0.000 0.291 56 A C -1.552 176.150 177.584 0.196 0.000 1.105 56 A CA -0.688 51.518 52.037 0.282 0.000 0.694 56 A CB 1.580 20.763 19.000 0.305 0.000 1.291 56 A HN 0.681 nan 8.150 nan 0.000 0.410 57 A N 0.058 123.003 122.820 0.209 0.000 2.365 57 A HA 0.769 15.880 4.320 17.985 0.000 0.318 57 A C -1.096 176.594 177.584 0.176 0.000 1.091 57 A CA -0.532 51.602 52.037 0.161 0.000 0.763 57 A CB 1.417 20.491 19.000 0.123 0.000 1.248 57 A HN 1.492 nan 8.150 nan 0.000 0.442 58 V N 1.143 121.155 119.914 0.163 0.000 2.588 58 V HA 0.669 15.579 4.120 17.985 0.000 0.304 58 V C 0.336 176.487 176.094 0.095 0.000 1.042 58 V CA -0.455 61.919 62.300 0.122 0.000 0.877 58 V CB 1.620 33.493 31.823 0.083 0.000 0.996 58 V HN 1.262 nan 8.190 nan 0.000 0.425 59 A N 5.022 127.862 122.820 0.033 0.000 2.276 59 A HA 0.794 15.905 4.320 17.985 0.000 0.300 59 A C -0.894 176.581 177.584 -0.181 0.000 1.235 59 A CA -0.243 51.667 52.037 -0.213 0.000 0.867 59 A CB 0.465 19.366 19.000 -0.165 0.000 1.137 59 A HN 0.831 nan 8.150 nan 0.000 0.527 60 L N 2.205 123.281 121.223 -0.246 0.000 2.343 60 L HA 0.571 15.702 4.340 17.985 0.000 0.278 60 L C -0.184 176.568 176.870 -0.196 0.000 0.996 60 L CA -0.387 54.359 54.840 -0.156 0.000 0.831 60 L CB 1.749 43.742 42.059 -0.110 0.000 1.232 60 L HN 0.747 nan 8.230 nan 0.000 0.413 61 E N 2.936 123.065 120.200 -0.117 0.000 2.289 61 E HA 0.505 15.646 4.350 17.985 0.000 0.278 61 E C -0.981 175.583 176.600 -0.060 0.000 1.032 61 E CA 0.153 56.497 56.400 -0.093 0.000 0.854 61 E CB 0.981 30.678 29.700 -0.005 0.000 1.046 61 E HN 0.604 nan 8.360 nan 0.000 0.409 62 T N 2.349 116.844 114.554 -0.098 0.000 2.956 62 T HA 0.319 15.460 4.350 17.985 0.000 0.312 62 T C -0.031 174.661 174.700 -0.013 0.000 1.151 62 T CA -0.142 61.920 62.100 -0.062 0.000 1.024 62 T CB 0.813 69.652 68.868 -0.049 0.000 1.140 62 T HN 0.397 nan 8.240 nan 0.000 0.473 63 S N 3.511 119.224 115.700 0.022 0.000 2.577 63 S HA 0.356 15.617 4.470 17.985 0.000 0.219 63 S C 0.742 175.394 174.600 0.088 0.000 0.962 63 S CA -0.476 57.757 58.200 0.055 0.000 0.921 63 S CB -0.438 62.790 63.200 0.046 0.000 0.789 63 S HN 0.613 nan 8.310 nan 0.000 0.497 64 L N 2.030 123.314 121.223 0.102 0.000 2.452 64 L HA 0.470 15.601 4.340 17.985 0.000 0.267 64 L C 0.926 177.913 176.870 0.195 0.000 1.188 64 L CA -0.597 54.317 54.840 0.123 0.000 0.821 64 L CB 0.206 42.331 42.059 0.110 0.000 1.102 64 L HN 0.262 nan 8.230 nan 0.000 0.470 65 A N 3.368 126.241 122.820 0.088 0.000 2.366 65 A HA 0.312 15.423 4.320 17.985 0.000 0.249 65 A C -1.645 175.824 177.584 -0.191 0.000 1.084 65 A CA -1.100 50.926 52.037 -0.018 0.000 0.794 65 A CB -0.034 18.944 19.000 -0.037 0.000 1.034 65 A HN 0.606 nan 8.150 nan 0.000 0.491 66 P HA -0.225 nan 4.420 nan 0.000 0.216 66 P C 1.175 178.305 177.300 -0.283 0.000 1.153 66 P CA 1.991 64.602 63.100 -0.814 0.000 0.858 66 P CB 0.049 31.205 31.700 -0.907 0.000 0.789 67 E N 0.080 120.171 120.200 -0.181 0.000 2.208 67 E HA -0.167 14.974 4.350 17.985 0.000 0.193 67 E C 1.638 178.218 176.600 -0.033 0.000 0.988 67 E CA 0.880 57.229 56.400 -0.085 0.000 0.828 67 E CB -0.741 28.917 29.700 -0.070 0.000 0.763 67 E HN 0.326 nan 8.360 nan 0.000 0.478 68 E N 0.744 120.937 120.200 -0.012 0.000 2.072 68 E HA -0.136 15.004 4.350 17.985 0.000 0.190 68 E C 2.094 178.787 176.600 0.156 0.000 0.982 68 E CA 0.810 57.247 56.400 0.061 0.000 0.803 68 E CB -0.087 29.661 29.700 0.080 0.000 0.755 68 E HN 0.176 nan 8.360 nan 0.000 0.453 69 L N 1.225 122.524 121.223 0.126 0.000 2.046 69 L HA -0.141 14.989 4.340 17.985 0.000 0.208 69 L C 2.194 179.152 176.870 0.147 0.000 1.077 69 L CA 1.222 56.166 54.840 0.175 0.000 0.747 69 L CB -0.410 41.771 42.059 0.204 0.000 0.896 69 L HN 0.124 nan 8.230 nan 0.000 0.432 70 L N 0.069 121.337 121.223 0.074 0.000 2.079 70 L HA -0.223 14.908 4.340 17.985 0.000 0.210 70 L C 2.200 179.092 176.870 0.036 0.000 1.081 70 L CA 1.732 56.605 54.840 0.054 0.000 0.752 70 L CB -1.055 41.015 42.059 0.017 0.000 0.896 70 L HN 0.380 nan 8.230 nan 0.000 0.433 71 N N -0.852 117.849 118.700 0.001 0.000 2.104 71 N HA -0.205 15.326 4.740 17.985 0.000 0.190 71 N C 1.861 177.300 175.510 -0.119 0.000 1.024 71 N CA 1.668 54.667 53.050 -0.085 0.000 0.853 71 N CB -0.513 37.876 38.487 -0.163 0.000 1.008 71 N HN 0.570 nan 8.380 nan 0.000 0.424 72 H N 0.198 119.275 119.070 0.012 0.000 2.363 72 H HA -0.005 15.342 4.556 17.984 0.000 0.301 72 H C 2.068 177.406 175.328 0.016 0.000 1.074 72 H CA 1.887 57.942 56.048 0.011 0.000 1.354 72 H CB -0.297 29.470 29.762 0.008 0.000 1.397 72 H HN 0.410 nan 8.280 nan 0.000 0.516 73 T N -0.539 114.101 114.554 0.144 0.000 2.788 73 T HA -0.152 14.989 4.350 17.985 0.000 0.268 73 T C 1.941 176.680 174.700 0.065 0.000 1.044 73 T CA 1.114 63.273 62.100 0.097 0.000 1.139 73 T CB -0.214 68.713 68.868 0.098 0.000 0.867 73 T HN 0.322 nan 8.240 nan 0.000 0.454 74 Q N 0.528 120.357 119.800 0.048 0.000 2.079 74 Q HA -0.040 15.090 4.340 17.985 0.000 0.200 74 Q C 2.616 178.624 176.000 0.014 0.000 0.974 74 Q CA 1.266 57.086 55.803 0.029 0.000 0.840 74 Q CB -0.213 28.533 28.738 0.014 0.000 0.898 74 Q HN 0.576 nan 8.270 nan 0.000 0.430 75 R N 0.844 121.343 120.500 -0.001 0.000 2.083 75 R HA -0.161 14.970 4.340 17.985 0.000 0.237 75 R C 2.071 178.379 176.300 0.012 0.000 1.137 75 R CA 1.394 57.488 56.100 -0.009 0.000 0.951 75 R CB -0.231 30.047 30.300 -0.036 0.000 0.851 75 R HN 0.228 nan 8.270 nan 0.000 0.434 76 I N 0.877 121.467 120.570 0.033 0.000 2.252 76 I HA -0.217 14.744 4.170 17.985 0.000 0.245 76 I C 2.641 178.768 176.117 0.016 0.000 1.102 76 I CA 1.191 62.508 61.300 0.030 0.000 1.385 76 I CB -0.398 37.627 38.000 0.042 0.000 1.064 76 I HN 0.315 nan 8.210 nan 0.000 0.414 77 A N 0.917 123.750 122.820 0.021 0.000 1.883 77 A HA -0.201 14.909 4.320 17.985 0.000 0.217 77 A C 2.360 179.947 177.584 0.004 0.000 1.186 77 A CA 1.533 53.579 52.037 0.016 0.000 0.624 77 A CB -0.875 18.143 19.000 0.030 0.000 0.822 77 A HN 0.373 nan 8.150 nan 0.000 0.444 78 L N -1.003 120.222 121.223 0.004 0.000 1.994 78 L HA -0.263 14.867 4.340 17.985 0.000 0.208 78 L C 2.991 179.854 176.870 -0.011 0.000 1.071 78 L CA 1.976 56.812 54.840 -0.006 0.000 0.745 78 L CB -0.619 41.436 42.059 -0.006 0.000 0.892 78 L HN 0.534 nan 8.230 nan 0.000 0.431 79 Q N -0.877 118.919 119.800 -0.007 0.000 2.124 79 Q HA -0.246 14.885 4.340 17.985 0.000 0.202 79 Q C 2.058 178.050 176.000 -0.014 0.000 0.977 79 Q CA 1.470 57.268 55.803 -0.009 0.000 0.850 79 Q CB 0.029 28.766 28.738 -0.002 0.000 0.901 79 Q HN 0.595 nan 8.270 nan 0.000 0.429 80 Q N -0.588 119.203 119.800 -0.014 0.000 2.391 80 Q HA 0.116 15.247 4.340 17.985 0.000 0.211 80 Q C 0.680 176.661 176.000 -0.031 0.000 0.908 80 Q CA 0.149 55.939 55.803 -0.022 0.000 0.920 80 Q CB 0.593 29.319 28.738 -0.021 0.000 1.056 80 Q HN 0.203 nan 8.270 nan 0.000 0.523 81 G N 0.676 109.458 108.800 -0.029 0.000 2.569 81 G HA2 0.102 14.853 3.960 17.985 0.000 0.249 81 G HA3 0.102 14.853 3.960 17.985 0.000 0.249 81 G C -0.204 174.667 174.900 -0.049 0.000 1.216 81 G CA -0.501 44.575 45.100 -0.040 0.000 0.845 81 G HN 0.124 nan 8.290 nan 0.000 0.568 82 R N 1.790 122.251 120.500 -0.065 0.000 4.518 82 R HA 0.128 15.259 4.340 17.985 0.000 0.243 82 R C 1.036 177.279 176.300 -0.094 0.000 1.720 82 R CA -0.291 55.765 56.100 -0.074 0.000 1.526 82 R CB 0.225 30.476 30.300 -0.082 0.000 1.425 82 R HN 0.344 nan 8.270 nan 0.000 0.787 83 V N 0.173 120.040 119.914 -0.077 0.000 2.407 83 V HA -0.194 14.717 4.120 17.985 0.000 0.245 83 V C 2.488 178.534 176.094 -0.079 0.000 1.041 83 V CA 1.529 63.777 62.300 -0.086 0.000 1.040 83 V CB -0.430 31.361 31.823 -0.054 0.000 0.671 83 V HN 0.481 nan 8.190 nan 0.000 0.455 84 R N 0.454 120.921 120.500 -0.056 0.000 2.092 84 R HA -0.116 15.015 4.340 17.985 0.000 0.231 84 R C 2.292 178.562 176.300 -0.051 0.000 1.119 84 R CA 1.218 57.291 56.100 -0.044 0.000 0.970 84 R CB -0.050 30.231 30.300 -0.032 0.000 0.864 84 R HN 0.364 nan 8.270 nan 0.000 0.440 85 K N 0.035 120.400 120.400 -0.059 0.000 2.076 85 K HA 0.070 15.181 4.320 17.985 0.000 0.204 85 K C 1.310 177.861 176.600 -0.081 0.000 1.051 85 K CA 1.135 57.387 56.287 -0.059 0.000 0.949 85 K CB 0.025 32.492 32.500 -0.055 0.000 0.726 85 K HN 0.240 nan 8.250 nan 0.000 0.443 86 A N 1.350 124.099 122.820 -0.118 0.000 3.936 86 A HA 0.427 15.538 4.320 17.985 0.000 0.160 86 A C -0.703 176.736 177.584 -0.241 0.000 1.286 86 A CA -0.258 51.671 52.037 -0.181 0.000 1.236 86 A CB 0.248 19.117 19.000 -0.219 0.000 1.604 86 A HN 0.060 nan 8.150 nan 0.000 0.674 87 E N -1.227 118.711 120.200 -0.437 0.000 2.263 87 E HA 0.577 15.718 4.350 17.985 0.000 0.264 87 E C 0.581 176.857 176.600 -0.540 0.000 0.923 87 E CA -0.659 55.397 56.400 -0.574 0.000 0.802 87 E CB 1.286 30.311 29.700 -1.125 0.000 1.228 87 E HN 0.436 nan 8.360 nan 0.000 0.417 88 R N 0.993 121.304 120.500 -0.316 0.000 2.096 88 R HA -0.143 14.988 4.340 17.985 0.000 0.240 88 R C 1.884 178.143 176.300 -0.067 0.000 1.139 88 R CA 2.345 58.387 56.100 -0.098 0.000 0.952 88 R CB -0.288 30.062 30.300 0.085 0.000 0.854 88 R HN 0.687 nan 8.270 nan 0.000 0.436 89 W N -0.303 121.014 121.300 0.029 0.000 2.380 89 W HA 0.225 15.674 4.660 17.982 0.000 0.317 89 W C 0.886 177.432 176.519 0.045 0.000 1.196 89 W CA 1.225 58.593 57.345 0.039 0.000 1.307 89 W CB -1.042 28.439 29.460 0.036 0.000 1.157 89 W HN 0.280 nan 8.180 nan 0.000 0.483 90 G N 0.701 109.384 108.800 -0.195 0.000 2.384 90 G HA2 -0.081 14.669 3.960 17.985 0.000 0.150 90 G HA3 -0.081 14.669 3.960 17.985 0.000 0.150 90 G C -2.179 172.605 174.900 -0.193 0.000 1.269 90 G CA -0.006 45.025 45.100 -0.116 0.000 1.094 90 G HN -0.148 nan 8.290 nan 0.000 0.467 91 P HA 0.126 nan 4.420 nan 0.000 0.233 91 P C 0.192 177.509 177.300 0.028 0.000 1.167 91 P CA 0.454 63.630 63.100 0.127 0.000 0.770 91 P CB 0.194 31.974 31.700 0.134 0.000 0.837 92 R N 0.280 120.748 120.500 -0.052 0.000 2.254 92 R HA 0.508 15.639 4.340 17.985 0.000 0.318 92 R C 0.143 176.397 176.300 -0.077 0.000 1.031 92 R CA 0.179 56.221 56.100 -0.096 0.000 0.905 92 R CB 1.142 31.378 30.300 -0.106 0.000 1.050 92 R HN -0.011 nan 8.270 nan 0.000 0.456 93 T N 2.102 116.622 114.554 -0.057 0.000 2.883 93 T HA 0.452 15.592 4.350 17.985 0.000 0.301 93 T C -1.738 172.957 174.700 -0.009 0.000 1.158 93 T CA -0.683 61.412 62.100 -0.008 0.000 1.007 93 T CB 1.383 70.295 68.868 0.073 0.000 1.186 93 T HN 0.338 nan 8.240 nan 0.000 0.499 94 L N 3.390 124.611 121.223 -0.003 0.000 2.319 94 L HA 0.661 15.792 4.340 17.985 0.000 0.281 94 L C -1.333 175.555 176.870 0.030 0.000 1.005 94 L CA -0.229 54.610 54.840 -0.002 0.000 0.828 94 L CB 1.354 43.399 42.059 -0.024 0.000 1.227 94 L HN 0.524 nan 8.230 nan 0.000 0.415 95 D N 6.406 126.833 120.400 0.046 0.000 2.308 95 D HA 0.474 15.904 4.640 17.985 0.000 0.242 95 D C -0.804 175.533 176.300 0.062 0.000 1.059 95 D CA 0.073 54.115 54.000 0.071 0.000 0.830 95 D CB 2.408 43.265 40.800 0.096 0.000 1.161 95 D HN 0.476 nan 8.370 nan 0.000 0.494 96 L N 2.590 123.856 121.223 0.072 0.000 2.372 96 L HA 0.371 15.502 4.340 17.985 0.000 0.274 96 L C -0.610 176.320 176.870 0.101 0.000 0.988 96 L CA -0.645 54.239 54.840 0.074 0.000 0.833 96 L CB 1.776 43.873 42.059 0.062 0.000 1.236 96 L HN 0.129 nan 8.230 nan 0.000 0.410 97 D N 4.389 124.854 120.400 0.108 0.000 2.646 97 D HA 0.429 15.860 4.640 17.985 0.000 0.245 97 D C -0.222 176.168 176.300 0.150 0.000 1.099 97 D CA -0.424 53.666 54.000 0.150 0.000 0.849 97 D CB 3.241 44.132 40.800 0.151 0.000 1.448 97 D HN 0.296 nan 8.370 nan 0.000 0.489 98 I N 2.667 123.346 120.570 0.182 0.000 2.406 98 I HA 0.043 15.004 4.170 17.985 0.000 0.293 98 I C 1.813 178.067 176.117 0.228 0.000 1.101 98 I CA 0.054 61.471 61.300 0.195 0.000 1.334 98 I CB 0.560 38.680 38.000 0.200 0.000 1.421 98 I HN 0.273 nan 8.210 nan 0.000 0.513 99 M N 5.816 125.536 119.600 0.200 0.000 2.248 99 M HA 0.161 15.431 4.480 17.985 0.000 0.265 99 M C 0.231 176.670 176.300 0.231 0.000 1.079 99 M CA 1.367 56.787 55.300 0.201 0.000 1.150 99 M CB 0.293 32.961 32.600 0.114 0.000 1.366 99 M HN 0.410 nan 8.290 nan 0.000 0.433 100 L N -1.349 120.018 121.223 0.240 0.000 2.434 100 L HA 0.462 15.593 4.340 17.985 0.000 0.260 100 L C -1.657 175.379 176.870 0.276 0.000 0.983 100 L CA -0.703 54.281 54.840 0.241 0.000 0.820 100 L CB 2.929 45.105 42.059 0.193 0.000 1.361 100 L HN -0.071 nan 8.230 nan 0.000 0.410 101 F N 1.604 121.611 119.950 0.096 0.000 2.716 101 F HA 0.614 15.931 4.527 17.984 0.000 0.354 101 F C 0.736 176.563 175.800 0.045 0.000 1.168 101 F CA 0.369 58.402 58.000 0.055 0.000 1.045 101 F CB 1.163 40.193 39.000 0.049 0.000 1.311 101 F HN 0.677 nan 8.300 nan 0.000 0.477 102 G N 4.948 113.631 108.800 -0.194 0.000 2.652 102 G HA2 -0.436 14.315 3.960 17.985 0.000 0.318 102 G HA3 -0.436 14.315 3.960 17.985 0.000 0.318 102 G C 0.451 175.382 174.900 0.052 0.000 1.295 102 G CA 0.799 45.855 45.100 -0.073 0.000 0.999 102 G HN 0.754 nan 8.290 nan 0.000 0.548 103 N N 2.093 120.839 118.700 0.076 0.000 2.273 103 N HA 0.204 15.734 4.740 17.985 0.000 0.231 103 N C 0.140 175.719 175.510 0.115 0.000 1.134 103 N CA 0.410 53.510 53.050 0.084 0.000 0.856 103 N CB 0.069 38.592 38.487 0.059 0.000 1.068 103 N HN 0.604 nan 8.380 nan 0.000 0.510 104 E N -0.326 119.972 120.200 0.164 0.000 2.343 104 E HA 0.195 15.336 4.350 17.985 0.000 0.269 104 E C -0.582 176.100 176.600 0.137 0.000 1.047 104 E CA -0.335 56.160 56.400 0.159 0.000 0.874 104 E CB 2.029 31.858 29.700 0.214 0.000 1.033 104 E HN -0.112 nan 8.360 nan 0.000 0.409 105 V N 4.697 124.670 119.914 0.099 0.000 2.384 105 V HA 0.360 15.271 4.120 17.985 0.000 0.287 105 V C -0.146 175.982 176.094 0.058 0.000 1.020 105 V CA -0.482 61.869 62.300 0.085 0.000 0.850 105 V CB 0.850 32.716 31.823 0.072 0.000 0.987 105 V HN 0.501 nan 8.190 nan 0.000 0.436 106 I N 4.909 125.509 120.570 0.051 0.000 2.436 106 I HA 0.512 15.473 4.170 17.985 0.000 0.289 106 I C -0.398 175.730 176.117 0.018 0.000 1.010 106 I CA -0.431 60.881 61.300 0.019 0.000 1.098 106 I CB 1.940 39.936 38.000 -0.008 0.000 1.266 106 I HN 0.477 nan 8.210 nan 0.000 0.434 107 N N 4.956 123.660 118.700 0.006 0.000 2.716 107 N HA 0.294 15.825 4.740 17.985 0.000 0.253 107 N C -0.833 174.670 175.510 -0.010 0.000 1.170 107 N CA -0.257 52.794 53.050 0.001 0.000 0.807 107 N CB 1.891 40.381 38.487 0.004 0.000 1.183 107 N HN 0.733 nan 8.380 nan 0.000 0.524 108 T N -3.161 111.383 114.554 -0.016 0.000 2.916 108 T HA 0.327 15.468 4.350 17.985 0.000 0.292 108 T C 1.030 175.714 174.700 -0.027 0.000 1.064 108 T CA -0.695 61.392 62.100 -0.022 0.000 1.011 108 T CB 2.582 71.436 68.868 -0.025 0.000 1.152 108 T HN 0.241 nan 8.240 nan 0.000 0.510 109 E N 0.308 120.491 120.200 -0.027 0.000 2.110 109 E HA -0.204 14.937 4.350 17.985 0.000 0.193 109 E C 2.081 178.663 176.600 -0.031 0.000 0.988 109 E CA 1.005 57.386 56.400 -0.032 0.000 0.804 109 E CB 0.015 29.698 29.700 -0.027 0.000 0.745 109 E HN 0.658 nan 8.360 nan 0.000 0.458 110 R N -0.521 119.964 120.500 -0.025 0.000 2.119 110 R HA 0.056 15.187 4.340 17.985 0.000 0.222 110 R C -0.103 176.187 176.300 -0.015 0.000 1.088 110 R CA 0.561 56.649 56.100 -0.020 0.000 0.984 110 R CB 0.214 30.502 30.300 -0.020 0.000 0.884 110 R HN 0.136 nan 8.270 nan 0.000 0.447 111 L N 0.372 121.584 121.223 -0.019 0.000 2.470 111 L HA 0.401 15.532 4.340 17.985 0.000 0.268 111 L C -1.709 175.159 176.870 -0.004 0.000 0.964 111 L CA -0.157 54.678 54.840 -0.008 0.000 0.839 111 L CB 2.431 44.478 42.059 -0.020 0.000 1.276 111 L HN -0.103 nan 8.230 nan 0.000 0.403 112 T N 4.358 118.918 114.554 0.011 0.000 2.786 112 T HA 0.755 15.896 4.350 17.985 0.000 0.283 112 T C -0.989 173.752 174.700 0.068 0.000 0.992 112 T CA -0.386 61.729 62.100 0.024 0.000 0.954 112 T CB 1.357 70.228 68.868 0.005 0.000 0.934 112 T HN 0.332 nan 8.240 nan 0.000 0.440 113 V N 6.064 126.028 119.914 0.084 0.000 2.638 113 V HA 0.427 15.338 4.120 17.985 0.000 0.306 113 V C -2.403 173.773 176.094 0.137 0.000 1.052 113 V CA -2.382 59.999 62.300 0.135 0.000 0.885 113 V CB 2.130 34.039 31.823 0.144 0.000 0.999 113 V HN 0.622 nan 8.190 nan 0.000 0.424 114 P HA 0.022 nan 4.420 nan 0.000 0.268 114 P C -0.152 177.272 177.300 0.208 0.000 1.208 114 P CA -0.022 63.213 63.100 0.225 0.000 0.777 114 P CB 0.214 32.087 31.700 0.288 0.000 0.875 115 H N 2.800 121.953 119.070 0.138 0.000 3.140 115 H HA -0.138 15.214 4.556 17.993 0.000 0.316 115 H C 0.894 176.266 175.328 0.073 0.000 0.986 115 H CA 0.499 56.622 56.048 0.124 0.000 1.397 115 H CB 0.360 30.167 29.762 0.074 0.000 1.377 115 H HN 0.514 nan 8.280 nan 0.000 0.585 116 Y N 3.284 123.407 120.300 -0.295 0.000 2.256 116 Y HA -0.141 15.206 4.550 17.995 0.000 0.288 116 Y C 1.233 177.130 175.900 -0.006 0.000 1.155 116 Y CA 1.540 59.563 58.100 -0.128 0.000 1.203 116 Y CB -0.083 38.275 38.460 -0.171 0.000 0.980 116 Y HN 0.546 nan 8.280 nan 0.000 0.530 117 D N -0.234 119.680 120.400 -0.808 0.000 2.469 117 D HA 0.029 15.460 4.640 17.985 0.000 0.213 117 D C 1.955 178.125 176.300 -0.217 0.000 1.135 117 D CA 0.464 54.120 54.000 -0.574 0.000 0.834 117 D CB -0.241 40.017 40.800 -0.903 0.000 1.009 117 D HN 0.508 nan 8.370 nan 0.000 0.507 118 M N -0.513 119.066 119.600 -0.034 0.000 2.202 118 M HA -0.115 15.156 4.480 17.985 0.000 0.262 118 M C 1.236 177.434 176.300 -0.171 0.000 1.063 118 M CA 1.389 56.603 55.300 -0.144 0.000 1.097 118 M CB -0.353 32.220 32.600 -0.045 0.000 1.382 118 M HN -0.200 nan 8.290 nan 0.000 0.413 119 K N 0.594 120.906 120.400 -0.147 0.000 2.442 119 K HA 0.015 15.125 4.320 17.985 0.000 0.198 119 K C 0.814 177.410 176.600 -0.007 0.000 1.042 119 K CA 0.759 56.956 56.287 -0.150 0.000 0.958 119 K CB -0.274 32.067 32.500 -0.265 0.000 0.766 119 K HN 0.545 nan 8.250 nan 0.000 0.474 120 N N 0.763 119.443 118.700 -0.033 0.000 2.254 120 N HA 0.018 15.549 4.740 17.985 0.000 0.190 120 N C -0.286 175.286 175.510 0.104 0.000 1.107 120 N CA 0.231 53.321 53.050 0.067 0.000 0.869 120 N CB 0.622 39.085 38.487 -0.039 0.000 0.983 120 N HN 0.072 nan 8.380 nan 0.000 0.487 121 R N 0.351 120.736 120.500 -0.191 0.000 2.247 121 R HA 0.319 15.449 4.340 17.985 0.000 0.329 121 R C 1.156 176.995 176.300 -0.767 0.000 1.014 121 R CA -0.316 55.432 56.100 -0.588 0.000 0.907 121 R CB 0.950 30.601 30.300 -1.082 0.000 1.146 121 R HN -0.017 nan 8.270 nan 0.000 0.499 122 G N 2.742 111.182 108.800 -0.600 0.000 2.432 122 G HA2 -0.275 14.476 3.960 17.985 0.000 0.219 122 G HA3 -0.275 14.476 3.960 17.985 0.000 0.219 122 G C 1.089 175.792 174.900 -0.327 0.000 1.135 122 G CA 0.418 45.051 45.100 -0.778 0.000 0.767 122 G HN 0.681 nan 8.290 nan 0.000 0.550 123 F N -0.698 119.182 119.950 -0.117 0.000 2.546 123 F HA 0.319 15.629 4.527 17.971 0.000 0.298 123 F C 2.230 177.945 175.800 -0.142 0.000 1.120 123 F CA 0.449 58.395 58.000 -0.090 0.000 1.456 123 F CB -0.222 38.760 39.000 -0.030 0.000 1.088 123 F HN 0.074 nan 8.300 nan 0.000 0.572 124 M N -0.089 119.217 119.600 -0.489 0.000 2.557 124 M HA 0.115 15.386 4.480 17.985 0.000 0.262 124 M C 2.124 178.245 176.300 -0.299 0.000 1.168 124 M CA 0.767 55.877 55.300 -0.318 0.000 1.194 124 M CB -0.169 32.182 32.600 -0.416 0.000 1.311 124 M HN 0.210 nan 8.290 nan 0.000 0.489 125 L N -1.351 119.594 121.223 -0.463 0.000 2.056 125 L HA -0.164 14.967 4.340 17.985 0.000 0.207 125 L C 2.134 178.760 176.870 -0.406 0.000 1.078 125 L CA 1.573 56.122 54.840 -0.485 0.000 0.749 125 L CB -0.551 41.044 42.059 -0.773 0.000 0.901 125 L HN 0.436 nan 8.230 nan 0.000 0.433 126 W N 0.638 121.712 121.300 -0.378 0.000 2.379 126 W HA -0.103 4.390 4.660 -0.278 0.000 0.307 126 W C -0.230 176.130 176.519 -0.264 0.000 1.200 126 W CA 0.408 57.572 57.345 -0.301 0.000 1.297 126 W CB -1.558 27.663 29.460 -0.400 0.000 1.140 126 W HN 0.098 nan 8.180 nan 0.000 0.507 127 P HA -0.196 nan 4.420 nan 0.000 0.217 127 P C 1.676 179.005 177.300 0.049 0.000 1.150 127 P CA 1.256 64.319 63.100 -0.062 0.000 0.832 127 P CB -0.248 31.432 31.700 -0.033 0.000 0.787 128 L N -1.205 120.001 121.223 -0.029 0.000 2.017 128 L HA -0.126 15.005 4.340 17.985 0.000 0.208 128 L C 2.219 179.050 176.870 -0.064 0.000 1.073 128 L CA 1.774 56.558 54.840 -0.094 0.000 0.745 128 L CB -1.539 40.404 42.059 -0.193 0.000 0.894 128 L HN -0.139 nan 8.230 nan 0.000 0.432 129 F N 0.576 120.446 119.950 -0.134 0.000 2.216 129 F HA -0.215 15.079 4.527 17.946 0.000 0.300 129 F C 2.469 178.281 175.800 0.020 0.000 1.085 129 F CA 1.936 59.891 58.000 -0.075 0.000 1.326 129 F CB -0.296 38.660 39.000 -0.073 0.000 1.027 129 F HN 0.374 nan 8.300 nan 0.000 0.497 130 E N 0.610 120.829 120.200 0.033 0.000 2.077 130 E HA -0.234 14.907 4.350 17.985 0.000 0.193 130 E C 2.131 178.680 176.600 -0.086 0.000 0.989 130 E CA 1.948 58.344 56.400 -0.006 0.000 0.800 130 E CB -0.351 29.464 29.700 0.191 0.000 0.746 130 E HN 0.685 nan 8.360 nan 0.000 0.452 131 I N -3.368 117.176 120.570 -0.044 0.000 3.783 131 I HA 0.321 15.282 4.170 17.985 0.000 0.310 131 I C 0.740 176.824 176.117 -0.055 0.000 1.274 131 I CA 0.236 61.526 61.300 -0.017 0.000 1.294 131 I CB 0.816 38.861 38.000 0.076 0.000 1.051 131 I HN -0.002 nan 8.210 nan 0.000 0.435 132 A N 2.448 125.173 122.820 -0.158 0.000 3.370 132 A HA 0.500 15.610 4.320 17.985 0.000 0.295 132 A C -1.987 175.459 177.584 -0.229 0.000 1.030 132 A CA -0.759 51.170 52.037 -0.180 0.000 0.883 132 A CB -0.126 18.688 19.000 -0.310 0.000 1.191 132 A HN 0.105 nan 8.150 nan 0.000 0.507 133 P HA -0.136 nan 4.420 nan 0.000 0.223 133 P C 0.553 177.824 177.300 -0.048 0.000 1.151 133 P CA 1.183 64.014 63.100 -0.449 0.000 0.787 133 P CB 0.341 31.680 31.700 -0.603 0.000 0.788 134 E N -0.522 119.646 120.200 -0.054 0.000 2.444 134 E HA 0.130 15.271 4.350 17.985 0.000 0.191 134 E C 0.592 177.180 176.600 -0.019 0.000 1.041 134 E CA -0.565 55.836 56.400 0.001 0.000 0.883 134 E CB -0.183 29.514 29.700 -0.005 0.000 1.024 134 E HN 0.220 nan 8.360 nan 0.000 0.470 135 L N 1.787 122.968 121.223 -0.070 0.000 2.525 135 L HA 0.015 15.146 4.340 17.985 0.000 0.278 135 L C -0.609 176.190 176.870 -0.118 0.000 1.218 135 L CA 0.099 54.845 54.840 -0.158 0.000 0.878 135 L CB 0.575 42.432 42.059 -0.337 0.000 1.127 135 L HN -0.194 nan 8.230 nan 0.000 0.492 136 V N 5.520 125.362 119.914 -0.119 0.000 2.588 136 V HA 0.345 15.255 4.120 17.985 0.000 0.304 136 V C -0.104 175.950 176.094 -0.066 0.000 1.042 136 V CA -0.620 61.668 62.300 -0.021 0.000 0.877 136 V CB 1.497 33.337 31.823 0.029 0.000 0.996 136 V HN 0.497 nan 8.190 nan 0.000 0.425 137 F N 5.037 124.986 119.950 -0.002 0.000 2.440 137 F HA 0.281 15.588 4.527 17.967 0.000 0.323 137 F C -0.972 174.841 175.800 0.021 0.000 1.192 137 F CA -1.286 56.718 58.000 0.007 0.000 1.252 137 F CB 0.262 39.261 39.000 -0.002 0.000 1.214 137 F HN 0.354 nan 8.300 nan 0.000 0.578 138 P HA -0.186 nan 4.420 nan 0.000 0.216 138 P C 0.807 178.180 177.300 0.121 0.000 1.150 138 P CA 1.618 64.803 63.100 0.142 0.000 0.837 138 P CB -0.060 31.724 31.700 0.139 0.000 0.786 139 D N -1.783 118.697 120.400 0.133 0.000 2.363 139 D HA 0.026 15.457 4.640 17.985 0.000 0.226 139 D C 1.451 177.794 176.300 0.072 0.000 1.020 139 D CA 0.885 54.932 54.000 0.078 0.000 0.892 139 D CB -0.859 39.966 40.800 0.041 0.000 0.900 139 D HN 0.266 nan 8.370 nan 0.000 0.531 140 G N -0.088 108.774 108.800 0.105 0.000 2.213 140 G HA2 -0.276 14.475 3.960 17.985 0.000 0.236 140 G HA3 -0.276 14.475 3.960 17.985 0.000 0.236 140 G C 0.008 174.966 174.900 0.098 0.000 0.991 140 G CA -0.018 45.134 45.100 0.085 0.000 0.629 140 G HN 0.451 nan 8.290 nan 0.000 0.517 141 E N 0.799 121.067 120.200 0.114 0.000 2.384 141 E HA 0.420 15.560 4.350 17.985 0.000 0.266 141 E C 0.764 177.496 176.600 0.220 0.000 1.012 141 E CA 0.069 56.531 56.400 0.103 0.000 0.901 141 E CB 0.419 30.107 29.700 -0.020 0.000 0.967 141 E HN 0.377 nan 8.360 nan 0.000 0.435 142 M N 3.499 123.186 119.600 0.145 0.000 2.185 142 M HA 0.009 15.280 4.480 17.985 0.000 0.357 142 M C 1.059 177.470 176.300 0.185 0.000 1.260 142 M CA -0.311 55.081 55.300 0.153 0.000 1.124 142 M CB 0.986 33.644 32.600 0.097 0.000 1.600 142 M HN 0.569 nan 8.290 nan 0.000 0.467 143 L N 4.218 125.566 121.223 0.208 0.000 2.042 143 L HA -0.182 14.949 4.340 17.985 0.000 0.210 143 L C 2.444 179.321 176.870 0.012 0.000 1.076 143 L CA 2.075 57.029 54.840 0.190 0.000 0.749 143 L CB -0.695 41.425 42.059 0.103 0.000 0.893 143 L HN 0.755 nan 8.230 nan 0.000 0.432 144 R N -0.654 119.871 120.500 0.040 0.000 2.083 144 R HA -0.261 14.870 4.340 17.985 0.000 0.237 144 R C 2.308 178.568 176.300 -0.067 0.000 1.137 144 R CA 2.040 58.072 56.100 -0.113 0.000 0.951 144 R CB -0.517 29.850 30.300 0.111 0.000 0.851 144 R HN 0.510 nan 8.270 nan 0.000 0.434 145 Q N 1.005 120.837 119.800 0.054 0.000 2.077 145 Q HA -0.153 14.978 4.340 17.985 0.000 0.206 145 Q C 2.093 178.108 176.000 0.024 0.000 0.989 145 Q CA 2.247 58.092 55.803 0.070 0.000 0.853 145 Q CB -0.426 28.339 28.738 0.044 0.000 0.907 145 Q HN 0.558 nan 8.270 nan 0.000 0.418 146 I N -0.288 120.269 120.570 -0.020 0.000 2.264 146 I HA -0.298 14.663 4.170 17.985 0.000 0.248 146 I C 1.997 178.086 176.117 -0.046 0.000 1.111 146 I CA 1.053 62.326 61.300 -0.045 0.000 1.382 146 I CB -0.277 37.687 38.000 -0.061 0.000 1.060 146 I HN 0.228 nan 8.210 nan 0.000 0.418 147 L N -0.608 120.506 121.223 -0.182 0.000 2.291 147 L HA -0.162 14.969 4.340 17.985 0.000 0.214 147 L C 2.428 179.191 176.870 -0.178 0.000 1.120 147 L CA 0.745 55.396 54.840 -0.315 0.000 0.799 147 L CB -0.649 40.886 42.059 -0.874 0.000 0.925 147 L HN 0.346 nan 8.230 nan 0.000 0.446 148 H N -0.837 118.173 119.070 -0.099 0.000 2.512 148 H HA -0.006 15.356 4.556 18.009 0.000 0.279 148 H C 2.127 177.431 175.328 -0.041 0.000 0.999 148 H CA 1.819 57.843 56.048 -0.041 0.000 1.283 148 H CB 0.373 30.111 29.762 -0.039 0.000 1.421 148 H HN 0.406 nan 8.280 nan 0.000 0.554 149 T N -2.456 112.124 114.554 0.044 0.000 2.971 149 T HA 0.218 15.359 4.350 17.985 0.000 0.252 149 T C 0.966 175.597 174.700 -0.114 0.000 1.022 149 T CA -0.345 61.742 62.100 -0.022 0.000 0.980 149 T CB 0.839 69.691 68.868 -0.027 0.000 1.044 149 T HN -0.003 nan 8.240 nan 0.000 0.501 150 R N 1.118 121.495 120.500 -0.204 0.000 2.598 150 R HA 0.767 15.898 4.340 17.985 0.000 0.279 150 R C -0.566 175.345 176.300 -0.647 0.000 0.984 150 R CA -0.661 55.161 56.100 -0.464 0.000 0.999 150 R CB 1.379 31.289 30.300 -0.651 0.000 1.114 150 R HN 0.303 nan 8.270 nan 0.000 0.493 151 A N 2.829 125.286 122.820 -0.605 0.000 2.362 151 A HA 0.543 15.653 4.320 17.985 0.000 0.276 151 A C -0.937 176.252 177.584 -0.658 0.000 1.153 151 A CA -0.057 51.717 52.037 -0.439 0.000 0.813 151 A CB -0.022 18.847 19.000 -0.220 0.000 1.081 151 A HN 0.506 nan 8.150 nan 0.000 0.507 152 F N 0.606 120.586 119.950 0.051 0.000 2.588 152 F HA 0.327 15.726 4.527 18.119 0.000 0.314 152 F C -0.015 175.857 175.800 0.119 0.000 1.069 152 F CA -1.041 57.008 58.000 0.082 0.000 0.931 152 F CB 1.468 40.549 39.000 0.135 0.000 1.260 152 F HN 0.503 nan 8.300 nan 0.000 0.465 153 D N 1.815 122.410 120.400 0.325 0.000 2.449 153 D HA 0.016 15.447 4.640 17.985 0.000 0.236 153 D C 0.089 176.530 176.300 0.235 0.000 1.149 153 D CA -0.066 54.071 54.000 0.228 0.000 0.878 153 D CB 0.686 41.608 40.800 0.203 0.000 1.198 153 D HN 0.494 nan 8.370 nan 0.000 0.446 154 K N 0.819 121.310 120.400 0.152 0.000 2.489 154 K HA 0.088 15.199 4.320 17.985 0.000 0.278 154 K C -0.610 176.046 176.600 0.093 0.000 1.000 154 K CA -0.156 56.187 56.287 0.093 0.000 1.012 154 K CB 0.479 33.011 32.500 0.054 0.000 0.903 154 K HN 0.254 nan 8.250 nan 0.000 0.485 155 L N 3.851 125.091 121.223 0.028 0.000 2.377 155 L HA 0.342 15.473 4.340 17.985 0.000 0.270 155 L C -1.259 175.677 176.870 0.110 0.000 0.991 155 L CA -0.397 54.500 54.840 0.095 0.000 0.851 155 L CB 1.221 43.347 42.059 0.110 0.000 1.218 155 L HN 0.665 nan 8.230 nan 0.000 0.420 156 N N 3.501 122.282 118.700 0.134 0.000 2.493 156 N HA 0.312 15.843 4.740 17.985 0.000 0.275 156 N C -0.529 175.075 175.510 0.156 0.000 1.186 156 N CA -0.501 52.607 53.050 0.097 0.000 0.978 156 N CB 1.293 39.801 38.487 0.035 0.000 1.184 156 N HN 0.509 nan 8.380 nan 0.000 0.487 157 K N 0.284 120.691 120.400 0.011 0.000 2.295 157 K HA 0.052 15.163 4.320 17.985 0.000 0.270 157 K C 0.581 177.220 176.600 0.064 0.000 1.011 157 K CA -0.413 55.807 56.287 -0.112 0.000 0.953 157 K CB 1.176 33.532 32.500 -0.239 0.000 0.956 157 K HN 0.463 nan 8.250 nan 0.000 0.477 158 W N 0.000 121.277 121.300 -0.039 0.000 2.388 158 W HA 0.000 15.441 4.660 17.968 0.000 0.303 158 W CA 0.000 57.366 57.345 0.035 0.000 1.226 158 W CB 0.000 29.527 29.460 0.111 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535