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 1o66_1_A DATA FIRST_RESID 1 DATA SEQUENCE LITVNTLQKX KAAGEKIAXL TAYESSFAAL XDDAGVEXLL VGDSLGXAVQ DATA SEQUENCE GRKSTLPVSL RDXCYHTECV ARGAKNAXIV SDLPFGAYQQ SKEQAFAAAA DATA SEQUENCE ELXAAGAHXV KLEGGVWXAE TTEFLQXRGI PVCAHIGLTP QSVFAXXXXX DATA SEQUENCE XXXXXXKAQA LLNDAKAHDD AGAAVVLXEC VLAELAKKVT ETVSCPTIGI DATA SEQUENCE GAGADCDGQV LVXHDXLGIF PGKTAKFVKN FXQGHDSVQA AVRAYVAEVK DATA SEQUENCE AKTFPAAEHI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.885 176.870 0.025 0.000 1.165 1 L CA 0.000 54.855 54.840 0.026 0.000 0.813 1 L CB 0.000 42.079 42.059 0.033 0.000 0.961 2 I N 2.486 123.076 120.570 0.033 0.000 2.337 2 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 2 I C 0.972 177.119 176.117 0.050 0.000 1.046 2 I CA 0.160 61.476 61.300 0.027 0.000 1.324 2 I CB 1.168 39.175 38.000 0.010 0.000 1.409 2 I HN 0.758 nan 8.210 nan 0.000 0.494 3 T N 2.384 116.958 114.554 0.032 0.000 2.927 3 T HA 0.492 4.842 4.350 -0.000 0.000 0.286 3 T C 1.237 175.950 174.700 0.021 0.000 1.040 3 T CA -0.704 61.416 62.100 0.033 0.000 1.010 3 T CB 1.893 70.770 68.868 0.015 0.000 1.177 3 T HN 0.149 nan 8.240 nan 0.000 0.546 4 V N 1.439 121.364 119.914 0.018 0.000 2.392 4 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 4 V C 2.820 178.917 176.094 0.005 0.000 1.059 4 V CA 2.388 64.695 62.300 0.011 0.000 1.051 4 V CB -1.341 30.488 31.823 0.009 0.000 0.658 4 V HN 0.977 nan 8.190 nan 0.000 0.455 5 N N 0.307 119.009 118.700 0.004 0.000 2.120 5 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 5 N C 1.774 177.284 175.510 -0.000 0.000 1.024 5 N CA 2.159 55.209 53.050 0.001 0.000 0.852 5 N CB -0.337 38.150 38.487 -0.001 0.000 1.003 5 N HN 0.481 nan 8.380 nan 0.000 0.424 6 T N 1.022 115.577 114.554 0.002 0.000 2.684 6 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 6 T C 1.867 176.565 174.700 -0.004 0.000 1.036 6 T CA 1.373 63.472 62.100 -0.001 0.000 1.148 6 T CB -0.393 68.475 68.868 0.001 0.000 0.863 6 T HN 0.198 nan 8.240 nan 0.000 0.436 7 L N 0.752 121.974 121.223 -0.002 0.000 2.046 7 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 7 L C 2.896 179.762 176.870 -0.006 0.000 1.077 7 L CA 1.462 56.298 54.840 -0.006 0.000 0.747 7 L CB -0.758 41.298 42.059 -0.005 0.000 0.896 7 L HN 0.350 nan 8.230 nan 0.000 0.432 8 Q N 0.161 119.959 119.800 -0.004 0.000 2.119 8 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 8 Q C 0.861 176.859 176.000 -0.005 0.000 0.972 8 Q CA 0.955 56.755 55.803 -0.004 0.000 0.847 8 Q CB -0.038 28.699 28.738 -0.002 0.000 0.903 8 Q HN 0.471 nan 8.270 nan 0.000 0.433 12 A N 1.443 124.259 122.820 -0.006 0.000 1.933 12 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 12 A C 2.091 179.671 177.584 -0.006 0.000 1.175 12 A CA 2.004 54.038 52.037 -0.005 0.000 0.628 12 A CB -0.528 18.469 19.000 -0.004 0.000 0.814 12 A HN 0.441 nan 8.150 nan 0.000 0.444 13 A N -1.997 120.819 122.820 -0.007 0.000 2.169 13 A HA 0.404 4.724 4.320 -0.000 0.000 0.212 13 A C 1.832 179.411 177.584 -0.008 0.000 1.153 13 A CA 1.236 53.269 52.037 -0.007 0.000 0.756 13 A CB -0.843 18.152 19.000 -0.008 0.000 0.813 13 A HN 1.896 nan 8.150 nan 0.000 0.471 14 G N -0.423 108.372 108.800 -0.009 0.000 2.143 14 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 14 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 14 G C -0.232 174.660 174.900 -0.013 0.000 0.991 14 G CA 0.318 45.412 45.100 -0.010 0.000 0.689 14 G HN 0.639 nan 8.290 nan 0.000 0.522 15 E N 1.289 121.480 120.200 -0.015 0.000 2.105 15 E HA 0.329 4.679 4.350 -0.000 0.000 0.285 15 E C 0.336 176.921 176.600 -0.025 0.000 1.055 15 E CA -0.656 55.733 56.400 -0.020 0.000 0.843 15 E CB 0.722 30.410 29.700 -0.019 0.000 1.067 15 E HN 0.063 nan 8.360 nan 0.000 0.398 16 K N 2.627 123.008 120.400 -0.030 0.000 2.448 16 K HA 0.154 4.474 4.320 -0.000 0.000 0.278 16 K C 0.163 176.734 176.600 -0.048 0.000 1.009 16 K CA 0.194 56.458 56.287 -0.038 0.000 0.995 16 K CB 0.423 32.898 32.500 -0.042 0.000 0.917 16 K HN 0.484 nan 8.250 nan 0.000 0.481 17 I N 2.147 122.691 120.570 -0.042 0.000 2.353 17 I HA 0.205 4.375 4.170 -0.000 0.000 0.293 17 I C 0.655 176.742 176.117 -0.050 0.000 0.992 17 I CA -0.523 60.752 61.300 -0.041 0.000 1.268 17 I CB 1.518 39.502 38.000 -0.027 0.000 1.387 17 I HN 0.562 nan 8.210 nan 0.000 0.478 21 T N -0.327 114.108 114.554 -0.197 0.000 2.868 21 T HA 0.778 5.128 4.350 -0.000 0.000 0.292 21 T C -0.166 174.222 174.700 -0.519 0.000 1.028 21 T CA -0.074 61.836 62.100 -0.317 0.000 1.059 21 T CB 1.789 70.498 68.868 -0.266 0.000 0.991 21 T HN 0.859 nan 8.240 nan 0.000 0.531 22 A N 1.588 123.981 122.820 -0.711 0.000 2.517 22 A HA 0.645 4.965 4.320 -0.000 0.000 0.297 22 A C -0.852 176.365 177.584 -0.612 0.000 1.050 22 A CA -1.015 50.673 52.037 -0.582 0.000 0.694 22 A CB 0.815 19.673 19.000 -0.235 0.000 1.277 22 A HN 0.944 nan 8.150 nan 0.000 0.400 23 Y N 0.221 120.552 120.300 0.052 0.000 2.610 23 Y HA 0.341 4.891 4.550 -0.000 0.000 0.254 23 Y C 0.468 176.489 175.900 0.202 0.000 1.110 23 Y CA -0.183 57.962 58.100 0.075 0.000 1.238 23 Y CB 0.916 39.331 38.460 -0.075 0.000 1.322 23 Y HN 0.655 nan 8.280 nan 0.000 0.547 24 E N -0.116 120.239 120.200 0.260 0.000 2.393 24 E HA 0.250 4.600 4.350 -0.000 0.000 0.273 24 E C 0.185 176.865 176.600 0.132 0.000 0.918 24 E CA 0.103 56.639 56.400 0.228 0.000 0.773 24 E CB 1.990 31.891 29.700 0.336 0.000 1.275 24 E HN 0.057 nan 8.360 nan 0.000 0.451 25 S N 0.374 116.111 115.700 0.063 0.000 2.356 25 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 25 S C 1.754 176.353 174.600 -0.001 0.000 1.032 25 S CA 1.596 59.804 58.200 0.013 0.000 1.005 25 S CB -0.197 62.995 63.200 -0.014 0.000 0.867 25 S HN 0.344 nan 8.310 nan 0.000 0.449 26 S N 1.590 117.276 115.700 -0.023 0.000 2.348 26 S HA 0.038 4.508 4.470 -0.000 0.000 0.221 26 S C 1.506 175.997 174.600 -0.180 0.000 1.033 26 S CA 1.568 59.684 58.200 -0.139 0.000 1.010 26 S CB -0.704 62.349 63.200 -0.246 0.000 0.891 26 S HN 0.583 nan 8.310 nan 0.000 0.442 27 F N 1.766 121.691 119.950 -0.041 0.000 2.186 27 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 27 F C 2.554 178.306 175.800 -0.080 0.000 1.090 27 F CA 0.718 58.678 58.000 -0.068 0.000 1.307 27 F CB -0.572 38.379 39.000 -0.081 0.000 1.019 27 F HN 0.176 nan 8.300 nan 0.000 0.489 28 A N 0.154 123.033 122.820 0.099 0.000 1.902 28 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 28 A C 2.400 179.976 177.584 -0.013 0.000 1.181 28 A CA 1.814 53.860 52.037 0.015 0.000 0.623 28 A CB -1.288 17.709 19.000 -0.006 0.000 0.818 28 A HN 0.313 nan 8.150 nan 0.000 0.443 29 A N -0.523 122.282 122.820 -0.025 0.000 1.933 29 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 29 A C 1.473 179.031 177.584 -0.043 0.000 1.175 29 A CA 1.061 53.074 52.037 -0.040 0.000 0.628 29 A CB -0.661 18.309 19.000 -0.051 0.000 0.814 29 A HN 0.637 nan 8.150 nan 0.000 0.444 33 D N 1.311 121.692 120.400 -0.033 0.000 2.218 33 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 33 D C 1.460 177.740 176.300 -0.033 0.000 0.976 33 D CA 1.217 55.197 54.000 -0.032 0.000 0.853 33 D CB 0.195 40.974 40.800 -0.035 0.000 0.939 33 D HN 0.241 nan 8.370 nan 0.000 0.481 34 A N -0.434 122.364 122.820 -0.036 0.000 2.238 34 A HA 0.386 4.705 4.320 -0.000 0.000 0.208 34 A C 1.702 179.261 177.584 -0.042 0.000 1.177 34 A CA 1.087 53.099 52.037 -0.040 0.000 0.804 34 A CB -0.078 18.896 19.000 -0.044 0.000 0.823 34 A HN 0.424 nan 8.150 nan 0.000 0.482 35 G N -1.768 107.010 108.800 -0.038 0.000 2.179 35 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 35 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 35 G C 0.150 175.027 174.900 -0.038 0.000 0.990 35 G CA -0.048 45.028 45.100 -0.040 0.000 0.646 35 G HN 0.689 nan 8.290 nan 0.000 0.517 36 V N 1.396 121.293 119.914 -0.029 0.000 2.529 36 V HA 0.350 4.470 4.120 -0.000 0.000 0.292 36 V C 0.967 177.044 176.094 -0.027 0.000 1.028 36 V CA 0.432 62.722 62.300 -0.016 0.000 1.074 36 V CB 1.128 32.945 31.823 -0.009 0.000 0.958 36 V HN 0.483 nan 8.190 nan 0.000 0.481 40 L N 4.702 125.861 121.223 -0.106 0.000 2.259 40 L HA 0.464 4.804 4.340 -0.000 0.000 0.288 40 L C -0.281 176.539 176.870 -0.084 0.000 1.051 40 L CA -0.030 54.763 54.840 -0.078 0.000 0.824 40 L CB 1.496 43.520 42.059 -0.058 0.000 1.206 40 L HN 0.339 nan 8.230 nan 0.000 0.429 41 V N 6.362 126.260 119.914 -0.026 0.000 2.223 41 V HA 0.422 4.542 4.120 -0.000 0.000 0.249 41 V C 1.126 177.296 176.094 0.127 0.000 1.233 41 V CA 0.001 62.334 62.300 0.056 0.000 1.131 41 V CB -0.391 31.478 31.823 0.076 0.000 1.298 41 V HN 0.883 nan 8.190 nan 0.000 0.498 42 G N 2.514 111.436 108.800 0.203 0.000 2.451 42 G HA2 0.383 4.343 3.960 -0.000 0.000 0.303 42 G HA3 0.383 4.343 3.960 -0.000 0.000 0.303 42 G C 0.609 175.609 174.900 0.168 0.000 1.166 42 G CA -0.295 44.915 45.100 0.182 0.000 0.884 42 G HN 0.698 nan 8.290 nan 0.000 0.514 43 D N -0.754 119.712 120.400 0.110 0.000 2.378 43 D HA -0.139 4.501 4.640 -0.000 0.000 0.227 43 D C 2.059 178.365 176.300 0.010 0.000 1.012 43 D CA 0.843 54.882 54.000 0.066 0.000 0.905 43 D CB -0.248 40.614 40.800 0.103 0.000 0.895 43 D HN 0.292 nan 8.370 nan 0.000 0.532 44 S N 0.446 116.167 115.700 0.036 0.000 2.500 44 S HA -0.157 4.312 4.470 -0.000 0.000 0.239 44 S C 1.953 176.426 174.600 -0.212 0.000 0.989 44 S CA 0.667 58.860 58.200 -0.011 0.000 0.951 44 S CB -0.866 62.393 63.200 0.098 0.000 0.759 44 S HN 0.454 nan 8.310 nan 0.000 0.523 45 L N 0.719 121.696 121.223 -0.410 0.000 2.362 45 L HA 0.337 4.677 4.340 -0.000 0.000 0.219 45 L C 1.351 177.980 176.870 -0.402 0.000 1.134 45 L CA 0.578 54.933 54.840 -0.809 0.000 0.807 45 L CB -1.712 39.752 42.059 -0.992 0.000 0.927 45 L HN 0.210 nan 8.230 nan 0.000 0.447 49 V N 0.524 120.222 119.914 -0.360 0.000 2.690 49 V HA -0.044 4.076 4.120 -0.000 0.000 0.240 49 V C 2.184 178.227 176.094 -0.084 0.000 1.078 49 V CA 1.866 64.034 62.300 -0.219 0.000 1.102 49 V CB -0.304 31.328 31.823 -0.318 0.000 0.800 49 V HN 0.560 nan 8.190 nan 0.000 0.479 50 Q N 0.299 120.042 119.800 -0.095 0.000 2.389 50 Q HA 0.177 4.517 4.340 -0.000 0.000 0.204 50 Q C 1.633 177.625 176.000 -0.015 0.000 0.944 50 Q CA 0.745 56.531 55.803 -0.029 0.000 0.908 50 Q CB 0.276 29.001 28.738 -0.023 0.000 1.002 50 Q HN 0.733 nan 8.270 nan 0.000 0.493 51 G N 1.790 110.576 108.800 -0.023 0.000 2.153 51 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 51 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 51 G C -0.017 174.881 174.900 -0.003 0.000 0.994 51 G CA 0.226 45.327 45.100 0.003 0.000 0.698 51 G HN 0.202 nan 8.290 nan 0.000 0.521 52 R N -0.808 119.683 120.500 -0.015 0.000 2.580 52 R HA 0.500 4.840 4.340 -0.000 0.000 0.267 52 R C 1.138 177.429 176.300 -0.015 0.000 1.125 52 R CA -0.438 55.658 56.100 -0.006 0.000 1.188 52 R CB 0.345 30.645 30.300 -0.000 0.000 1.155 52 R HN -0.061 nan 8.270 nan 0.000 0.586 53 K N 0.188 120.588 120.400 0.001 0.000 2.400 53 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 53 K C 0.605 177.196 176.600 -0.015 0.000 1.033 53 K CA 0.486 56.768 56.287 -0.009 0.000 1.021 53 K CB 0.267 32.777 32.500 0.017 0.000 0.808 53 K HN 0.645 nan 8.250 nan 0.000 0.505 54 S N -1.330 114.379 115.700 0.014 0.000 2.656 54 S HA 0.245 4.715 4.470 -0.000 0.000 0.273 54 S C 0.596 175.206 174.600 0.016 0.000 1.168 54 S CA -0.287 57.921 58.200 0.014 0.000 0.817 54 S CB 1.452 64.723 63.200 0.118 0.000 1.146 54 S HN 0.050 nan 8.310 nan 0.000 0.475 55 T N -0.737 113.826 114.554 0.015 0.000 3.086 55 T HA 0.239 4.588 4.350 -0.000 0.000 0.250 55 T C 1.476 176.211 174.700 0.058 0.000 1.074 55 T CA 0.135 62.253 62.100 0.029 0.000 0.988 55 T CB -0.519 68.372 68.868 0.038 0.000 0.988 55 T HN 0.354 nan 8.240 nan 0.000 0.530 56 L N 1.593 122.826 121.223 0.017 0.000 2.079 56 L HA 0.124 4.464 4.340 -0.000 0.000 0.210 56 L C -0.540 176.408 176.870 0.130 0.000 1.081 56 L CA 1.498 56.318 54.840 -0.035 0.000 0.752 56 L CB -1.380 40.499 42.059 -0.301 0.000 0.896 56 L HN 0.245 nan 8.230 nan 0.000 0.433 57 P HA -0.024 nan 4.420 nan 0.000 0.233 57 P C 0.149 177.511 177.300 0.103 0.000 1.167 57 P CA 0.368 63.523 63.100 0.092 0.000 0.770 57 P CB 0.109 31.840 31.700 0.051 0.000 0.837 58 V N 1.172 121.153 119.914 0.110 0.000 2.540 58 V HA 0.038 4.158 4.120 -0.000 0.000 0.297 58 V C 1.067 177.239 176.094 0.131 0.000 1.024 58 V CA 0.275 62.639 62.300 0.107 0.000 1.105 58 V CB 0.106 31.988 31.823 0.098 0.000 0.938 58 V HN 0.204 nan 8.190 nan 0.000 0.482 59 S N 4.855 120.621 115.700 0.111 0.000 2.713 59 S HA 0.460 4.930 4.470 -0.000 0.000 0.283 59 S C 0.658 175.323 174.600 0.108 0.000 1.161 59 S CA -0.699 57.563 58.200 0.102 0.000 0.999 59 S CB 1.466 64.711 63.200 0.075 0.000 1.039 59 S HN 0.503 nan 8.310 nan 0.000 0.548 60 L N 0.830 122.109 121.223 0.093 0.000 2.141 60 L HA 0.132 4.472 4.340 -0.000 0.000 0.209 60 L C 2.668 179.593 176.870 0.091 0.000 1.094 60 L CA 1.659 56.553 54.840 0.090 0.000 0.763 60 L CB -0.888 41.213 42.059 0.071 0.000 0.908 60 L HN 0.921 nan 8.230 nan 0.000 0.437 61 R N -0.290 120.258 120.500 0.079 0.000 2.081 61 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 61 R C 0.485 176.857 176.300 0.121 0.000 1.131 61 R CA 0.992 57.139 56.100 0.078 0.000 0.960 61 R CB -0.231 30.094 30.300 0.043 0.000 0.856 61 R HN 0.394 nan 8.270 nan 0.000 0.436 65 Y N 2.078 122.386 120.300 0.014 0.000 2.114 65 Y HA -0.166 4.383 4.550 -0.000 0.000 0.284 65 Y C 2.581 178.425 175.900 -0.092 0.000 1.143 65 Y CA 2.395 60.455 58.100 -0.067 0.000 1.135 65 Y CB -0.591 37.783 38.460 -0.143 0.000 0.980 65 Y HN 0.460 nan 8.280 nan 0.000 0.499 66 H N -1.171 117.885 119.070 -0.023 0.000 2.457 66 H HA -0.083 4.473 4.556 -0.000 0.000 0.294 66 H C 2.076 177.364 175.328 -0.065 0.000 1.064 66 H CA 1.682 57.673 56.048 -0.095 0.000 1.330 66 H CB -0.352 29.474 29.762 0.107 0.000 1.395 66 H HN 0.383 nan 8.280 nan 0.000 0.541 67 T N 0.801 115.402 114.554 0.078 0.000 2.777 67 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 67 T C 1.867 176.556 174.700 -0.018 0.000 1.040 67 T CA 1.182 63.305 62.100 0.038 0.000 1.141 67 T CB -0.022 68.875 68.868 0.047 0.000 0.868 67 T HN 0.496 nan 8.240 nan 0.000 0.444 68 E N 0.223 120.392 120.200 -0.052 0.000 2.110 68 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 68 E C 2.496 179.030 176.600 -0.109 0.000 0.988 68 E CA 1.154 57.514 56.400 -0.067 0.000 0.804 68 E CB -0.313 29.349 29.700 -0.062 0.000 0.745 68 E HN 0.462 nan 8.360 nan 0.000 0.458 69 C N 0.303 119.480 119.300 -0.205 0.000 2.432 69 C HA -0.101 4.358 4.460 -0.000 0.000 0.277 69 C C 2.749 177.695 174.990 -0.074 0.000 1.249 69 C CA 0.380 59.286 59.018 -0.187 0.000 1.725 69 C CB -0.682 26.883 27.740 -0.292 0.000 2.028 69 C HN 0.265 nan 8.230 nan 0.000 0.477 70 V N 1.358 121.248 119.914 -0.040 0.000 2.407 70 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 70 V C 2.673 178.745 176.094 -0.037 0.000 1.055 70 V CA 2.105 64.391 62.300 -0.022 0.000 1.049 70 V CB -1.192 30.620 31.823 -0.017 0.000 0.662 70 V HN 0.606 nan 8.190 nan 0.000 0.455 71 A N -0.228 122.570 122.820 -0.036 0.000 2.019 71 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 71 A C 2.329 179.903 177.584 -0.018 0.000 1.164 71 A CA 1.352 53.375 52.037 -0.024 0.000 0.644 71 A CB -0.439 18.560 19.000 -0.001 0.000 0.805 71 A HN 0.502 nan 8.150 nan 0.000 0.449 72 R N -1.114 119.371 120.500 -0.026 0.000 2.236 72 R HA -0.033 4.307 4.340 -0.000 0.000 0.208 72 R C 1.993 178.280 176.300 -0.022 0.000 1.036 72 R CA 0.888 56.975 56.100 -0.021 0.000 1.001 72 R CB -0.138 30.146 30.300 -0.028 0.000 0.896 72 R HN 0.526 nan 8.270 nan 0.000 0.464 73 G N 0.381 109.166 108.800 -0.026 0.000 2.709 73 G HA2 0.170 4.130 3.960 -0.000 0.000 0.208 73 G HA3 0.170 4.130 3.960 -0.000 0.000 0.208 73 G C 0.396 175.278 174.900 -0.030 0.000 1.129 73 G CA 0.172 45.256 45.100 -0.027 0.000 0.793 73 G HN 0.288 nan 8.290 nan 0.000 0.524 74 A N -0.494 122.305 122.820 -0.035 0.000 2.351 74 A HA 0.655 4.975 4.320 -0.000 0.000 0.257 74 A C 1.050 178.617 177.584 -0.028 0.000 1.087 74 A CA 0.953 52.964 52.037 -0.044 0.000 0.798 74 A CB 0.920 19.874 19.000 -0.077 0.000 1.033 74 A HN 0.618 nan 8.150 nan 0.000 0.488 75 K N 0.361 120.746 120.400 -0.025 0.000 2.638 75 K HA 0.133 4.453 4.320 -0.000 0.000 0.207 75 K C 1.252 177.855 176.600 0.005 0.000 1.429 75 K CA 0.854 57.137 56.287 -0.006 0.000 0.957 75 K CB -0.338 32.157 32.500 -0.009 0.000 1.733 75 K HN 0.664 nan 8.250 nan 0.000 0.474 76 N N 0.792 119.488 118.700 -0.007 0.000 2.402 76 N HA 0.203 4.943 4.740 -0.000 0.000 0.174 76 N C 1.254 176.760 175.510 -0.007 0.000 1.027 76 N CA 0.781 53.832 53.050 0.001 0.000 0.891 76 N CB 0.255 38.738 38.487 -0.006 0.000 1.016 76 N HN 0.604 nan 8.380 nan 0.000 0.439 80 V N 4.168 124.035 119.914 -0.077 0.000 2.448 80 V HA 0.570 4.690 4.120 -0.000 0.000 0.295 80 V C -0.059 176.022 176.094 -0.022 0.000 1.025 80 V CA -0.427 61.851 62.300 -0.037 0.000 0.859 80 V CB 1.892 33.692 31.823 -0.038 0.000 0.988 80 V HN 0.735 nan 8.190 nan 0.000 0.431 81 S N 2.870 118.565 115.700 -0.008 0.000 2.482 81 S HA 0.447 4.917 4.470 -0.000 0.000 0.303 81 S C -0.735 173.865 174.600 -0.001 0.000 1.091 81 S CA -0.744 57.462 58.200 0.011 0.000 1.057 81 S CB 1.403 64.616 63.200 0.023 0.000 1.031 81 S HN 0.742 nan 8.310 nan 0.000 0.485 82 D N 2.073 122.485 120.400 0.021 0.000 2.350 82 D HA 0.214 4.854 4.640 -0.000 0.000 0.249 82 D C -0.229 176.061 176.300 -0.016 0.000 1.119 82 D CA 0.002 54.005 54.000 0.004 0.000 0.886 82 D CB 0.759 41.593 40.800 0.058 0.000 1.195 82 D HN 0.368 nan 8.370 nan 0.000 0.437 83 L N 5.185 126.332 121.223 -0.126 0.000 2.313 83 L HA 0.231 4.571 4.340 -0.000 0.000 0.282 83 L C -1.782 175.116 176.870 0.048 0.000 1.092 83 L CA -1.472 53.282 54.840 -0.144 0.000 0.831 83 L CB 0.909 42.635 42.059 -0.556 0.000 1.159 83 L HN 0.134 nan 8.230 nan 0.000 0.442 84 P HA -0.018 nan 4.420 nan 0.000 0.274 84 P C -0.460 177.072 177.300 0.386 0.000 1.237 84 P CA -0.541 62.718 63.100 0.265 0.000 0.793 84 P CB 0.674 32.489 31.700 0.193 0.000 0.977 85 F N 1.778 121.860 119.950 0.219 0.000 2.612 85 F HA 0.237 4.764 4.527 -0.000 0.000 0.389 85 F C 1.522 177.367 175.800 0.076 0.000 1.055 85 F CA 2.074 60.162 58.000 0.146 0.000 1.232 85 F CB -0.549 38.513 39.000 0.103 0.000 1.044 85 F HN 0.757 nan 8.300 nan 0.000 0.560 86 G N 3.365 111.652 108.800 -0.855 0.000 2.225 86 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.254 86 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.254 86 G C 0.845 175.578 174.900 -0.278 0.000 0.988 86 G CA 0.191 44.870 45.100 -0.702 0.000 0.625 86 G HN 1.514 nan 8.290 nan 0.000 0.527 87 A N -0.495 122.281 122.820 -0.074 0.000 2.238 87 A HA 0.615 4.935 4.320 -0.000 0.000 0.210 87 A C 1.438 179.116 177.584 0.157 0.000 1.179 87 A CA 1.843 53.919 52.037 0.064 0.000 0.827 87 A CB -0.173 18.910 19.000 0.137 0.000 0.856 87 A HN 1.655 nan 8.150 nan 0.000 0.488 88 Y N -3.796 116.488 120.300 -0.027 0.000 2.563 88 Y HA 0.389 4.939 4.550 -0.000 0.000 0.273 88 Y C 1.280 177.192 175.900 0.021 0.000 1.034 88 Y CA -0.006 58.102 58.100 0.014 0.000 1.217 88 Y CB -0.127 38.357 38.460 0.041 0.000 1.380 88 Y HN 0.114 nan 8.280 nan 0.000 0.568 89 Q N 1.104 120.575 119.800 -0.548 0.000 2.432 89 Q HA 0.001 4.341 4.340 -0.000 0.000 0.205 89 Q C 1.954 177.869 176.000 -0.141 0.000 0.945 89 Q CA 0.994 56.585 55.803 -0.354 0.000 0.924 89 Q CB 0.083 28.565 28.738 -0.426 0.000 1.016 89 Q HN 0.680 nan 8.270 nan 0.000 0.503 90 Q N 0.376 120.101 119.800 -0.125 0.000 2.124 90 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 90 Q C -0.069 175.908 176.000 -0.040 0.000 0.977 90 Q CA 1.202 56.960 55.803 -0.076 0.000 0.850 90 Q CB 0.409 29.107 28.738 -0.067 0.000 0.901 90 Q HN 0.354 nan 8.270 nan 0.000 0.429 91 S N -2.512 113.176 115.700 -0.021 0.000 2.611 91 S HA 0.143 4.612 4.470 -0.000 0.000 0.270 91 S C -0.046 174.540 174.600 -0.024 0.000 1.131 91 S CA -0.485 57.695 58.200 -0.032 0.000 0.826 91 S CB 0.676 63.844 63.200 -0.054 0.000 1.095 91 S HN 0.328 nan 8.310 nan 0.000 0.461 92 K N 0.350 120.678 120.400 -0.119 0.000 2.148 92 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 92 K C 1.059 177.575 176.600 -0.140 0.000 1.050 92 K CA 1.739 57.926 56.287 -0.168 0.000 0.942 92 K CB -0.375 31.845 32.500 -0.467 0.000 0.724 92 K HN 0.526 nan 8.250 nan 0.000 0.446 93 E N 1.516 121.597 120.200 -0.197 0.000 2.072 93 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 93 E C 2.167 178.882 176.600 0.193 0.000 0.985 93 E CA 1.259 57.684 56.400 0.040 0.000 0.801 93 E CB -0.130 29.566 29.700 -0.006 0.000 0.750 93 E HN 0.442 nan 8.360 nan 0.000 0.452 94 Q N 0.179 120.043 119.800 0.107 0.000 2.084 94 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 94 Q C 2.071 178.170 176.000 0.166 0.000 0.978 94 Q CA 1.493 57.365 55.803 0.116 0.000 0.844 94 Q CB -0.141 28.632 28.738 0.058 0.000 0.898 94 Q HN 0.288 nan 8.270 nan 0.000 0.426 95 A N 0.464 123.406 122.820 0.203 0.000 1.902 95 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 95 A C 1.831 179.558 177.584 0.238 0.000 1.181 95 A CA 1.350 53.539 52.037 0.253 0.000 0.623 95 A CB -0.977 18.198 19.000 0.292 0.000 0.818 95 A HN 0.611 nan 8.150 nan 0.000 0.443 96 F N 1.012 121.089 119.950 0.211 0.000 2.134 96 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 96 F C 2.493 178.373 175.800 0.134 0.000 1.097 96 F CA 1.149 59.275 58.000 0.210 0.000 1.264 96 F CB -0.511 38.695 39.000 0.343 0.000 1.001 96 F HN 0.247 nan 8.300 nan 0.000 0.479 97 A N 0.579 123.458 122.820 0.098 0.000 1.883 97 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 97 A C 2.439 179.969 177.584 -0.089 0.000 1.186 97 A CA 2.071 54.096 52.037 -0.020 0.000 0.624 97 A CB -1.631 17.432 19.000 0.105 0.000 0.822 97 A HN 0.533 nan 8.150 nan 0.000 0.444 98 A N -0.261 122.551 122.820 -0.012 0.000 1.877 98 A HA 0.180 4.499 4.320 -0.000 0.000 0.216 98 A C 2.521 180.070 177.584 -0.059 0.000 1.186 98 A CA 2.123 54.159 52.037 -0.002 0.000 0.620 98 A CB -1.067 17.975 19.000 0.070 0.000 0.822 98 A HN 1.107 nan 8.150 nan 0.000 0.443 99 A N -0.193 122.570 122.820 -0.095 0.000 1.933 99 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 99 A C 2.460 179.926 177.584 -0.197 0.000 1.175 99 A CA 1.990 53.953 52.037 -0.123 0.000 0.628 99 A CB -0.921 18.021 19.000 -0.096 0.000 0.814 99 A HN 1.054 nan 8.150 nan 0.000 0.444 100 A N -0.125 122.476 122.820 -0.365 0.000 1.933 100 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 100 A C 1.912 179.396 177.584 -0.168 0.000 1.175 100 A CA 1.563 53.381 52.037 -0.365 0.000 0.628 100 A CB -0.468 18.188 19.000 -0.574 0.000 0.814 100 A HN 0.643 nan 8.150 nan 0.000 0.444 101 E N -0.239 119.890 120.200 -0.118 0.000 2.106 101 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 101 E C 0.491 177.075 176.600 -0.027 0.000 0.984 101 E CA 0.214 56.585 56.400 -0.049 0.000 0.806 101 E CB -0.250 29.438 29.700 -0.020 0.000 0.750 101 E HN 0.586 nan 8.360 nan 0.000 0.458 105 A N -0.308 122.521 122.820 0.014 0.000 2.208 105 A HA 0.472 4.792 4.320 -0.000 0.000 0.209 105 A C 1.851 179.452 177.584 0.027 0.000 1.161 105 A CA 1.508 53.558 52.037 0.022 0.000 0.782 105 A CB -0.481 18.536 19.000 0.028 0.000 0.816 105 A HN 2.252 nan 8.150 nan 0.000 0.477 106 G N -2.563 106.263 108.800 0.043 0.000 2.227 106 G HA2 0.227 4.186 3.960 -0.000 0.000 0.168 106 G HA3 0.227 4.186 3.960 -0.000 0.000 0.168 106 G C 0.378 175.360 174.900 0.137 0.000 1.006 106 G CA 0.021 45.167 45.100 0.078 0.000 0.684 106 G HN 1.336 nan 8.290 nan 0.000 0.489 107 A N 0.364 123.245 122.820 0.102 0.000 2.386 107 A HA 0.712 5.032 4.320 -0.000 0.000 0.248 107 A C 0.323 178.062 177.584 0.259 0.000 1.082 107 A CA 0.213 52.318 52.037 0.114 0.000 0.789 107 A CB 0.240 19.269 19.000 0.049 0.000 1.025 107 A HN 0.560 nan 8.150 nan 0.000 0.490 111 K N 2.686 123.039 120.400 -0.078 0.000 2.270 111 K HA 0.901 5.221 4.320 -0.000 0.000 0.255 111 K C -1.276 175.226 176.600 -0.164 0.000 0.936 111 K CA -0.819 55.417 56.287 -0.084 0.000 0.809 111 K CB 1.832 34.311 32.500 -0.036 0.000 1.131 111 K HN 1.101 nan 8.250 nan 0.000 0.427 112 L N -0.068 121.050 121.223 -0.175 0.000 2.388 112 L HA 0.612 4.951 4.340 -0.000 0.000 0.264 112 L C -1.037 175.788 176.870 -0.076 0.000 0.998 112 L CA -0.659 54.004 54.840 -0.296 0.000 0.817 112 L CB 1.924 43.767 42.059 -0.359 0.000 1.338 112 L HN 0.569 nan 8.230 nan 0.000 0.414 113 E N 0.752 120.995 120.200 0.071 0.000 2.204 113 E HA 0.811 5.161 4.350 -0.000 0.000 0.276 113 E C -0.281 176.381 176.600 0.104 0.000 0.974 113 E CA -0.689 55.744 56.400 0.055 0.000 0.815 113 E CB 1.892 31.609 29.700 0.028 0.000 1.119 113 E HN 1.117 nan 8.360 nan 0.000 0.393 114 G N 0.607 109.368 108.800 -0.065 0.000 2.321 114 G HA2 0.295 4.255 3.960 -0.000 0.000 0.339 114 G HA3 0.295 4.255 3.960 -0.000 0.000 0.339 114 G C -0.295 174.246 174.900 -0.598 0.000 1.518 114 G CA -0.558 44.336 45.100 -0.343 0.000 0.994 114 G HN 0.637 nan 8.290 nan 0.000 0.668 115 G N -1.139 106.749 108.800 -1.519 0.000 2.829 115 G HA2 0.550 4.509 3.960 -0.000 0.000 0.173 115 G HA3 0.550 4.509 3.960 -0.000 0.000 0.173 115 G C 1.544 176.028 174.900 -0.693 0.000 1.476 115 G CA 0.726 45.340 45.100 -0.809 0.000 1.072 115 G HN 1.374 nan 8.290 nan 0.000 0.577 116 V N 0.333 120.070 119.914 -0.296 0.000 2.380 116 V HA -0.073 4.047 4.120 -0.000 0.000 0.251 116 V C 1.710 177.734 176.094 -0.116 0.000 1.063 116 V CA 1.981 64.179 62.300 -0.170 0.000 1.055 116 V CB -1.368 30.474 31.823 0.032 0.000 0.657 116 V HN 0.612 nan 8.190 nan 0.000 0.455 120 E N 0.520 120.711 120.200 -0.015 0.000 2.153 120 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 120 E C 1.613 178.272 176.600 0.099 0.000 0.988 120 E CA 1.758 58.181 56.400 0.039 0.000 0.811 120 E CB 0.009 29.724 29.700 0.025 0.000 0.746 120 E HN 0.560 nan 8.360 nan 0.000 0.466 121 T N -0.226 114.392 114.554 0.108 0.000 2.857 121 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 121 T C 1.810 176.644 174.700 0.223 0.000 1.048 121 T CA 1.461 63.666 62.100 0.176 0.000 1.139 121 T CB -0.291 68.685 68.868 0.179 0.000 0.874 121 T HN 0.197 nan 8.240 nan 0.000 0.455 122 T N 1.639 116.306 114.554 0.188 0.000 2.684 122 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 122 T C 1.912 176.707 174.700 0.159 0.000 1.036 122 T CA 1.449 63.660 62.100 0.185 0.000 1.148 122 T CB -0.227 68.798 68.868 0.260 0.000 0.863 122 T HN 0.530 nan 8.240 nan 0.000 0.436 123 E N -0.154 120.132 120.200 0.145 0.000 2.077 123 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 123 E C 1.931 178.624 176.600 0.154 0.000 0.989 123 E CA 0.912 57.385 56.400 0.122 0.000 0.800 123 E CB -0.241 29.518 29.700 0.099 0.000 0.746 123 E HN 0.464 nan 8.360 nan 0.000 0.452 124 F N 0.978 120.955 119.950 0.045 0.000 2.126 124 F HA -0.226 4.300 4.527 -0.000 0.000 0.299 124 F C 1.900 177.741 175.800 0.069 0.000 1.096 124 F CA 1.164 59.186 58.000 0.037 0.000 1.255 124 F CB -0.044 38.984 39.000 0.047 0.000 0.997 124 F HN 0.088 nan 8.300 nan 0.000 0.479 125 L N 0.121 121.480 121.223 0.226 0.000 2.044 125 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 125 L C 1.433 178.354 176.870 0.085 0.000 1.075 125 L CA 1.022 55.976 54.840 0.191 0.000 0.747 125 L CB -1.781 40.408 42.059 0.217 0.000 0.903 125 L HN 0.299 nan 8.230 nan 0.000 0.435 129 G N 1.253 110.062 108.800 0.015 0.000 2.157 129 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.248 129 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.248 129 G C 0.077 174.998 174.900 0.035 0.000 0.979 129 G CA 0.100 45.213 45.100 0.023 0.000 0.650 129 G HN 0.231 nan 8.290 nan 0.000 0.529 130 I N 1.884 122.487 120.570 0.056 0.000 2.330 130 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 130 I C -2.156 173.983 176.117 0.037 0.000 1.025 130 I CA -2.254 59.074 61.300 0.046 0.000 1.197 130 I CB 1.659 39.697 38.000 0.063 0.000 1.358 130 I HN -0.149 nan 8.210 nan 0.000 0.467 131 P HA 0.116 nan 4.420 nan 0.000 0.271 131 P C -0.775 176.535 177.300 0.016 0.000 1.216 131 P CA -0.069 63.044 63.100 0.021 0.000 0.776 131 P CB 0.903 32.616 31.700 0.021 0.000 0.881 132 V N 3.313 123.234 119.914 0.013 0.000 2.540 132 V HA 0.301 4.421 4.120 -0.000 0.000 0.302 132 V C -0.244 175.834 176.094 -0.027 0.000 1.035 132 V CA -0.508 61.790 62.300 -0.003 0.000 0.873 132 V CB 2.089 33.923 31.823 0.018 0.000 0.992 132 V HN 0.675 nan 8.190 nan 0.000 0.428 133 C N 5.583 124.853 119.300 -0.051 0.000 2.251 133 C HA 0.820 5.280 4.460 -0.000 0.000 0.323 133 C C 0.720 175.643 174.990 -0.112 0.000 1.241 133 C CA -0.540 58.437 59.018 -0.069 0.000 1.601 133 C CB -0.487 27.216 27.740 -0.061 0.000 2.251 133 C HN 1.043 nan 8.230 nan 0.000 0.488 134 A N 5.312 128.029 122.820 -0.172 0.000 2.269 134 A HA 0.378 4.698 4.320 -0.000 0.000 0.302 134 A C -0.260 177.208 177.584 -0.194 0.000 1.266 134 A CA -0.113 51.717 52.037 -0.346 0.000 0.894 134 A CB -0.127 18.426 19.000 -0.744 0.000 1.147 134 A HN 1.032 nan 8.150 nan 0.000 0.537 135 H N 3.564 122.495 119.070 -0.232 0.000 2.652 135 H HA 0.575 5.131 4.556 -0.000 0.000 0.298 135 H C -0.144 175.117 175.328 -0.111 0.000 1.076 135 H CA -0.611 55.359 56.048 -0.130 0.000 1.360 135 H CB 0.346 30.064 29.762 -0.074 0.000 1.421 135 H HN 0.727 nan 8.280 nan 0.000 0.464 136 I N 1.711 122.416 120.570 0.226 0.000 3.170 136 I HA 0.773 4.942 4.170 -0.000 0.000 0.312 136 I C 0.658 176.869 176.117 0.156 0.000 1.085 136 I CA -0.334 61.034 61.300 0.113 0.000 0.999 136 I CB 2.005 40.037 38.000 0.053 0.000 1.233 136 I HN 0.825 nan 8.210 nan 0.000 0.467 137 G N 2.154 111.007 108.800 0.088 0.000 2.603 137 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.245 137 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.245 137 G C -0.798 174.141 174.900 0.065 0.000 1.195 137 G CA 0.060 45.205 45.100 0.075 0.000 0.953 137 G HN 0.893 nan 8.290 nan 0.000 0.566 138 L N 2.895 124.160 121.223 0.069 0.000 2.342 138 L HA 0.614 4.954 4.340 -0.000 0.000 0.285 138 L C 1.152 178.030 176.870 0.014 0.000 1.095 138 L CA 0.736 55.603 54.840 0.046 0.000 0.843 138 L CB 0.235 42.319 42.059 0.041 0.000 1.201 138 L HN 1.029 nan 8.230 nan 0.000 0.445 139 T N 3.144 117.658 114.554 -0.067 0.000 2.801 139 T HA 0.420 4.770 4.350 -0.000 0.000 0.306 139 T C -1.810 172.843 174.700 -0.077 0.000 1.020 139 T CA -1.836 60.139 62.100 -0.208 0.000 0.948 139 T CB 1.053 69.814 68.868 -0.178 0.000 0.962 139 T HN 0.410 nan 8.240 nan 0.000 0.465 140 P HA -0.163 nan 4.420 nan 0.000 0.217 140 P C 1.555 178.840 177.300 -0.025 0.000 1.148 140 P CA 1.132 64.218 63.100 -0.025 0.000 0.834 140 P CB 0.094 31.804 31.700 0.016 0.000 0.783 141 Q N -0.875 118.936 119.800 0.019 0.000 2.364 141 Q HA -0.066 4.274 4.340 -0.000 0.000 0.209 141 Q C 1.119 177.124 176.000 0.008 0.000 0.977 141 Q CA 1.410 57.239 55.803 0.043 0.000 0.885 141 Q CB -0.287 28.588 28.738 0.230 0.000 0.941 141 Q HN 0.326 nan 8.270 nan 0.000 0.464 142 S N -1.428 114.294 115.700 0.037 0.000 2.651 142 S HA 0.135 4.605 4.470 -0.000 0.000 0.246 142 S C 1.059 175.665 174.600 0.009 0.000 1.039 142 S CA -0.401 57.834 58.200 0.059 0.000 1.013 142 S CB 0.736 63.999 63.200 0.105 0.000 0.861 142 S HN 0.144 nan 8.310 nan 0.000 0.485 143 V N 0.975 120.842 119.914 -0.077 0.000 2.568 143 V HA -0.071 4.049 4.120 -0.000 0.000 0.253 143 V C 1.403 177.323 176.094 -0.289 0.000 1.072 143 V CA 1.838 64.004 62.300 -0.223 0.000 1.084 143 V CB -0.790 30.799 31.823 -0.389 0.000 0.676 143 V HN 0.672 nan 8.190 nan 0.000 0.469 144 F N 0.690 120.595 119.950 -0.075 0.000 2.615 144 F HA 0.394 4.921 4.527 -0.000 0.000 0.297 144 F C 1.570 177.345 175.800 -0.043 0.000 1.124 144 F CA 0.391 58.353 58.000 -0.063 0.000 1.451 144 F CB -0.669 38.281 39.000 -0.083 0.000 1.103 144 F HN 0.211 nan 8.300 nan 0.000 0.569 158 A N 0.829 123.669 122.820 0.033 0.000 1.873 158 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 158 A C 2.292 179.895 177.584 0.031 0.000 1.186 158 A CA 2.666 54.721 52.037 0.029 0.000 0.616 158 A CB -0.428 18.585 19.000 0.023 0.000 0.823 158 A HN 0.675 nan 8.150 nan 0.000 0.442 159 Q N -0.057 119.762 119.800 0.031 0.000 2.124 159 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 159 Q C 1.987 178.011 176.000 0.041 0.000 0.977 159 Q CA 2.032 57.855 55.803 0.032 0.000 0.850 159 Q CB -0.640 28.116 28.738 0.029 0.000 0.901 159 Q HN 0.552 nan 8.270 nan 0.000 0.429 160 A N 0.076 122.927 122.820 0.051 0.000 1.902 160 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 160 A C 2.009 179.633 177.584 0.067 0.000 1.181 160 A CA 1.465 53.544 52.037 0.070 0.000 0.623 160 A CB -0.845 18.209 19.000 0.089 0.000 0.818 160 A HN 0.469 nan 8.150 nan 0.000 0.443 161 L N -0.178 121.080 121.223 0.058 0.000 2.046 161 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 161 L C 2.299 179.195 176.870 0.044 0.000 1.077 161 L CA 1.649 56.520 54.840 0.052 0.000 0.747 161 L CB -0.411 41.673 42.059 0.042 0.000 0.896 161 L HN 0.415 nan 8.230 nan 0.000 0.432 162 L N -0.584 120.660 121.223 0.036 0.000 2.046 162 L HA -0.207 4.132 4.340 -0.000 0.000 0.208 162 L C 2.318 179.206 176.870 0.030 0.000 1.077 162 L CA 1.205 56.062 54.840 0.029 0.000 0.747 162 L CB -0.859 41.214 42.059 0.024 0.000 0.896 162 L HN 0.359 nan 8.230 nan 0.000 0.432 163 N N 0.065 118.785 118.700 0.033 0.000 2.120 163 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 163 N C 1.454 176.975 175.510 0.018 0.000 1.024 163 N CA 1.333 54.398 53.050 0.026 0.000 0.852 163 N CB -0.401 38.107 38.487 0.035 0.000 1.003 163 N HN 0.308 nan 8.380 nan 0.000 0.424 164 D N 0.822 121.243 120.400 0.034 0.000 2.097 164 D HA -0.061 4.579 4.640 -0.000 0.000 0.195 164 D C 1.839 178.195 176.300 0.094 0.000 0.989 164 D CA 1.178 55.200 54.000 0.037 0.000 0.827 164 D CB -0.339 40.496 40.800 0.058 0.000 0.966 164 D HN 0.223 nan 8.370 nan 0.000 0.456 165 A N 1.379 124.246 122.820 0.079 0.000 1.877 165 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 165 A C 2.078 179.700 177.584 0.064 0.000 1.186 165 A CA 1.620 53.705 52.037 0.081 0.000 0.620 165 A CB -0.422 18.605 19.000 0.046 0.000 0.822 165 A HN 0.161 nan 8.150 nan 0.000 0.443 166 K N -0.230 120.190 120.400 0.033 0.000 2.057 166 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 166 K C 2.323 178.923 176.600 -0.000 0.000 1.049 166 K CA 1.158 57.456 56.287 0.017 0.000 0.931 166 K CB -0.372 32.134 32.500 0.010 0.000 0.714 166 K HN 0.440 nan 8.250 nan 0.000 0.440 167 A N 1.575 124.373 122.820 -0.037 0.000 1.877 167 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 167 A C 1.921 179.420 177.584 -0.143 0.000 1.186 167 A CA 1.439 53.408 52.037 -0.113 0.000 0.620 167 A CB -0.707 18.174 19.000 -0.198 0.000 0.822 167 A HN 0.288 nan 8.150 nan 0.000 0.443 168 H N -1.061 117.994 119.070 -0.026 0.000 2.389 168 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 168 H C 1.917 177.239 175.328 -0.009 0.000 1.081 168 H CA 1.740 57.774 56.048 -0.023 0.000 1.345 168 H CB -0.228 29.513 29.762 -0.034 0.000 1.393 168 H HN 0.595 nan 8.280 nan 0.000 0.520 169 D N 0.627 121.089 120.400 0.104 0.000 2.117 169 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 169 D C 1.495 177.818 176.300 0.037 0.000 0.987 169 D CA 1.057 55.092 54.000 0.059 0.000 0.829 169 D CB -0.033 40.791 40.800 0.040 0.000 0.961 169 D HN 0.182 nan 8.370 nan 0.000 0.460 170 D N -0.334 120.079 120.400 0.021 0.000 2.219 170 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 170 D C 1.683 177.991 176.300 0.014 0.000 0.970 170 D CA 1.049 55.055 54.000 0.011 0.000 0.851 170 D CB -0.287 40.512 40.800 -0.001 0.000 0.943 170 D HN 0.312 nan 8.370 nan 0.000 0.488 171 A N -0.238 122.592 122.820 0.017 0.000 2.206 171 A HA 0.374 4.693 4.320 -0.000 0.000 0.211 171 A C 1.712 179.325 177.584 0.048 0.000 1.158 171 A CA 1.123 53.177 52.037 0.028 0.000 0.761 171 A CB -0.118 18.895 19.000 0.022 0.000 0.801 171 A HN 0.255 nan 8.150 nan 0.000 0.473 172 G N -2.032 106.796 108.800 0.046 0.000 2.134 172 G HA2 0.162 4.122 3.960 -0.000 0.000 0.209 172 G HA3 0.162 4.122 3.960 -0.000 0.000 0.209 172 G C 0.358 175.286 174.900 0.047 0.000 0.993 172 G CA 0.108 45.233 45.100 0.041 0.000 0.669 172 G HN 1.542 nan 8.290 nan 0.000 0.519 173 A N -0.002 122.857 122.820 0.065 0.000 2.540 173 A HA 0.695 5.015 4.320 -0.000 0.000 0.239 173 A C 1.719 179.318 177.584 0.025 0.000 1.061 173 A CA 1.162 53.229 52.037 0.050 0.000 0.758 173 A CB 0.426 19.460 19.000 0.058 0.000 0.991 173 A HN 1.821 nan 8.150 nan 0.000 0.502 174 A N 2.359 125.187 122.820 0.012 0.000 1.970 174 A HA 0.409 4.728 4.320 -0.000 0.000 0.216 174 A C 0.731 178.313 177.584 -0.003 0.000 1.170 174 A CA 1.544 53.585 52.037 0.006 0.000 0.645 174 A CB -0.081 18.923 19.000 0.006 0.000 0.816 174 A HN 1.087 nan 8.150 nan 0.000 0.447 175 V N -1.024 118.881 119.914 -0.014 0.000 3.012 175 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 175 V C -1.221 174.848 176.094 -0.042 0.000 1.166 175 V CA -0.672 61.613 62.300 -0.026 0.000 0.974 175 V CB 2.077 33.880 31.823 -0.032 0.000 1.040 175 V HN -0.041 nan 8.190 nan 0.000 0.428 176 V N 4.334 124.222 119.914 -0.042 0.000 2.487 176 V HA 0.574 4.694 4.120 -0.000 0.000 0.298 176 V C -0.273 175.781 176.094 -0.067 0.000 1.028 176 V CA -0.298 61.968 62.300 -0.056 0.000 0.860 176 V CB 1.657 33.465 31.823 -0.025 0.000 0.991 176 V HN 0.725 nan 8.190 nan 0.000 0.427 180 C N 2.519 121.692 119.300 -0.212 0.000 3.442 180 C HA -0.090 4.370 4.460 -0.000 0.000 0.288 180 C C 0.065 175.026 174.990 -0.048 0.000 1.238 180 C CA 0.455 59.389 59.018 -0.141 0.000 2.320 180 C CB -2.625 25.067 27.740 -0.079 0.000 1.459 180 C HN 0.407 nan 8.230 nan 0.000 0.544 181 V N 0.590 120.476 119.914 -0.048 0.000 2.735 181 V HA 0.822 4.941 4.120 -0.000 0.000 0.310 181 V C 0.665 176.752 176.094 -0.011 0.000 1.061 181 V CA -0.181 62.109 62.300 -0.016 0.000 0.913 181 V CB 1.667 33.481 31.823 -0.015 0.000 1.005 181 V HN 0.873 nan 8.190 nan 0.000 0.428 182 L N 2.731 123.956 121.223 0.002 0.000 2.540 182 L HA 0.600 4.940 4.340 -0.000 0.000 0.276 182 L C 1.800 178.668 176.870 -0.002 0.000 1.212 182 L CA 0.737 55.580 54.840 0.005 0.000 0.893 182 L CB -1.226 40.838 42.059 0.009 0.000 1.138 182 L HN 1.245 nan 8.230 nan 0.000 0.491 183 A N 2.499 125.317 122.820 -0.003 0.000 1.869 183 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 183 A C 2.466 180.046 177.584 -0.006 0.000 1.203 183 A CA 3.138 55.170 52.037 -0.009 0.000 0.638 183 A CB -1.158 17.838 19.000 -0.008 0.000 0.831 183 A HN 1.906 nan 8.150 nan 0.000 0.450 184 E N -0.469 119.730 120.200 -0.002 0.000 2.114 184 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 184 E C 2.073 178.673 176.600 0.000 0.000 1.008 184 E CA 1.635 58.035 56.400 -0.001 0.000 0.810 184 E CB -0.888 28.813 29.700 0.002 0.000 0.739 184 E HN 0.666 nan 8.360 nan 0.000 0.456 185 L N -0.642 120.583 121.223 0.002 0.000 2.005 185 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 185 L C 3.000 179.871 176.870 0.001 0.000 1.072 185 L CA 1.523 56.366 54.840 0.004 0.000 0.744 185 L CB -0.445 41.619 42.059 0.007 0.000 0.895 185 L HN 0.453 nan 8.230 nan 0.000 0.433 186 A N 0.017 122.834 122.820 -0.005 0.000 1.917 186 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 186 A C 2.353 179.932 177.584 -0.009 0.000 1.182 186 A CA 2.270 54.301 52.037 -0.010 0.000 0.633 186 A CB -0.624 18.364 19.000 -0.021 0.000 0.819 186 A HN 0.498 nan 8.150 nan 0.000 0.448 187 K N -0.132 120.263 120.400 -0.008 0.000 2.057 187 K HA -0.208 4.111 4.320 -0.000 0.000 0.207 187 K C 2.179 178.777 176.600 -0.003 0.000 1.049 187 K CA 1.875 58.157 56.287 -0.007 0.000 0.931 187 K CB -0.213 32.283 32.500 -0.006 0.000 0.714 187 K HN 0.464 nan 8.250 nan 0.000 0.440 188 K N 0.384 120.783 120.400 -0.000 0.000 2.057 188 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 188 K C 1.905 178.507 176.600 0.003 0.000 1.049 188 K CA 1.338 57.626 56.287 0.002 0.000 0.931 188 K CB 0.039 32.542 32.500 0.005 0.000 0.714 188 K HN 0.017 nan 8.250 nan 0.000 0.440 189 V N 1.096 121.012 119.914 0.004 0.000 2.295 189 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 189 V C 2.186 178.282 176.094 0.003 0.000 1.049 189 V CA 2.367 64.671 62.300 0.006 0.000 1.024 189 V CB -0.714 31.113 31.823 0.006 0.000 0.648 189 V HN 0.480 nan 8.190 nan 0.000 0.447 190 T N -0.322 114.231 114.554 -0.002 0.000 2.759 190 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 190 T C 1.695 176.393 174.700 -0.002 0.000 1.042 190 T CA 1.698 63.795 62.100 -0.005 0.000 1.140 190 T CB -0.273 68.590 68.868 -0.009 0.000 0.864 190 T HN 0.614 nan 8.240 nan 0.000 0.455 191 E N 0.081 120.280 120.200 -0.001 0.000 2.427 191 E HA -0.008 4.341 4.350 -0.000 0.000 0.196 191 E C 1.988 178.590 176.600 0.002 0.000 1.028 191 E CA 0.730 57.130 56.400 0.000 0.000 0.864 191 E CB 0.078 29.778 29.700 0.000 0.000 0.813 191 E HN 0.394 nan 8.360 nan 0.000 0.514 192 T N 0.436 114.993 114.554 0.004 0.000 2.983 192 T HA 0.009 4.359 4.350 -0.000 0.000 0.250 192 T C 0.976 175.680 174.700 0.008 0.000 1.037 192 T CA 0.350 62.454 62.100 0.006 0.000 1.142 192 T CB 0.200 69.073 68.868 0.008 0.000 0.876 192 T HN 0.064 nan 8.240 nan 0.000 0.455 193 V N 1.546 121.465 119.914 0.008 0.000 2.834 193 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 193 V C 1.420 177.519 176.094 0.008 0.000 1.066 193 V CA -0.165 62.142 62.300 0.011 0.000 1.052 193 V CB 1.347 33.179 31.823 0.015 0.000 1.021 193 V HN 0.349 nan 8.190 nan 0.000 0.480 194 S N 1.562 117.267 115.700 0.009 0.000 2.436 194 S HA -0.034 4.435 4.470 -0.000 0.000 0.228 194 S C 1.021 175.624 174.600 0.005 0.000 1.014 194 S CA 0.436 58.640 58.200 0.006 0.000 0.950 194 S CB -0.824 62.380 63.200 0.008 0.000 0.784 194 S HN 1.390 nan 8.310 nan 0.000 0.504 195 C N 1.265 120.569 119.300 0.007 0.000 2.500 195 C HA 0.742 5.202 4.460 -0.000 0.000 0.367 195 C C -2.746 172.242 174.990 -0.002 0.000 1.283 195 C CA -2.523 56.497 59.018 0.003 0.000 2.456 195 C CB 0.092 27.836 27.740 0.006 0.000 2.457 195 C HN 0.195 nan 8.230 nan 0.000 0.632 196 P HA 0.320 nan 4.420 nan 0.000 0.271 196 P C -0.085 177.204 177.300 -0.017 0.000 1.218 196 P CA 0.488 63.581 63.100 -0.012 0.000 0.780 196 P CB 0.639 32.331 31.700 -0.013 0.000 0.901 197 T N 0.068 114.610 114.554 -0.020 0.000 2.885 197 T HA 0.702 5.052 4.350 -0.000 0.000 0.285 197 T C -0.439 174.240 174.700 -0.034 0.000 1.019 197 T CA -0.687 61.396 62.100 -0.028 0.000 1.010 197 T CB 0.635 69.489 68.868 -0.024 0.000 1.022 197 T HN 0.052 nan 8.240 nan 0.000 0.466 198 I N 1.668 122.209 120.570 -0.048 0.000 2.545 198 I HA 0.685 4.855 4.170 -0.000 0.000 0.292 198 I C 0.596 176.673 176.117 -0.065 0.000 1.040 198 I CA -0.544 60.727 61.300 -0.048 0.000 1.068 198 I CB 1.539 39.506 38.000 -0.055 0.000 1.251 198 I HN 1.063 nan 8.210 nan 0.000 0.424 199 G N 5.331 114.101 108.800 -0.050 0.000 2.533 199 G HA2 0.806 4.765 3.960 -0.000 0.000 0.304 199 G HA3 0.806 4.765 3.960 -0.000 0.000 0.304 199 G C -1.613 173.248 174.900 -0.065 0.000 1.263 199 G CA -0.541 44.515 45.100 -0.072 0.000 0.964 199 G HN 0.529 nan 8.290 nan 0.000 0.479 200 I N 0.501 120.991 120.570 -0.134 0.000 2.571 200 I HA 0.494 4.663 4.170 -0.000 0.000 0.286 200 I C 0.691 176.564 176.117 -0.408 0.000 1.134 200 I CA 0.257 61.448 61.300 -0.182 0.000 1.052 200 I CB 1.247 39.141 38.000 -0.177 0.000 1.237 200 I HN 1.275 nan 8.210 nan 0.000 0.435 201 G N 4.887 113.470 108.800 -0.360 0.000 2.198 201 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 201 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 201 G C 0.428 175.222 174.900 -0.176 0.000 1.025 201 G CA 0.474 45.359 45.100 -0.359 0.000 0.769 201 G HN 1.231 nan 8.290 nan 0.000 0.507 202 A N -0.905 121.840 122.820 -0.124 0.000 2.545 202 A HA 0.773 5.093 4.320 -0.000 0.000 0.263 202 A C 1.687 179.238 177.584 -0.054 0.000 1.202 202 A CA 1.326 53.316 52.037 -0.079 0.000 0.959 202 A CB 0.269 19.220 19.000 -0.081 0.000 1.124 202 A HN 2.565 nan 8.150 nan 0.000 0.543 203 G N -1.741 107.024 108.800 -0.059 0.000 2.661 203 G HA2 0.309 4.269 3.960 -0.000 0.000 0.685 203 G HA3 0.309 4.269 3.960 -0.000 0.000 0.685 203 G C 0.599 175.455 174.900 -0.073 0.000 1.298 203 G CA -0.331 44.736 45.100 -0.055 0.000 0.855 203 G HN 1.428 nan 8.290 nan 0.000 0.560 204 A N -1.027 121.755 122.820 -0.064 0.000 2.275 204 A HA 0.383 4.703 4.320 -0.000 0.000 0.212 204 A C 1.476 179.038 177.584 -0.036 0.000 1.201 204 A CA 1.457 53.458 52.037 -0.060 0.000 0.843 204 A CB 0.042 19.010 19.000 -0.053 0.000 0.873 204 A HN 0.577 nan 8.150 nan 0.000 0.492 205 D N -0.177 120.205 120.400 -0.029 0.000 2.349 205 D HA 0.072 4.712 4.640 -0.000 0.000 0.224 205 D C 0.273 176.560 176.300 -0.021 0.000 1.029 205 D CA 0.234 54.222 54.000 -0.021 0.000 0.879 205 D CB -0.145 40.646 40.800 -0.016 0.000 0.906 205 D HN 0.350 nan 8.370 nan 0.000 0.528 206 C N 0.832 120.116 119.300 -0.027 0.000 2.563 206 C HA 0.085 4.545 4.460 -0.000 0.000 0.358 206 C C 1.831 176.808 174.990 -0.022 0.000 1.336 206 C CA -0.689 58.313 59.018 -0.026 0.000 2.454 206 C CB 0.975 28.696 27.740 -0.032 0.000 2.448 206 C HN 0.294 nan 8.230 nan 0.000 0.670 207 D N -0.004 120.383 120.400 -0.021 0.000 2.355 207 D HA 0.210 4.850 4.640 -0.000 0.000 0.218 207 D C 0.720 177.007 176.300 -0.022 0.000 1.004 207 D CA 0.765 54.753 54.000 -0.020 0.000 0.880 207 D CB 0.190 40.979 40.800 -0.017 0.000 0.911 207 D HN 0.809 nan 8.370 nan 0.000 0.528 208 G N -0.543 108.245 108.800 -0.021 0.000 2.550 208 G HA2 0.410 4.370 3.960 -0.000 0.000 0.293 208 G HA3 0.410 4.370 3.960 -0.000 0.000 0.293 208 G C -1.639 173.262 174.900 0.003 0.000 1.402 208 G CA -0.606 44.485 45.100 -0.016 0.000 0.784 208 G HN -0.208 nan 8.290 nan 0.000 0.482 209 Q N -1.079 118.743 119.800 0.037 0.000 2.451 209 Q HA 0.755 5.095 4.340 -0.000 0.000 0.281 209 Q C -1.265 174.846 176.000 0.186 0.000 1.099 209 Q CA -0.929 54.945 55.803 0.118 0.000 0.806 209 Q CB 2.734 31.602 28.738 0.215 0.000 1.419 209 Q HN 0.886 nan 8.270 nan 0.000 0.427 210 V N 1.855 121.883 119.914 0.190 0.000 2.971 210 V HA 0.712 4.832 4.120 -0.000 0.000 0.309 210 V C -1.725 174.457 176.094 0.148 0.000 1.130 210 V CA -0.533 61.855 62.300 0.146 0.000 0.964 210 V CB 2.246 34.086 31.823 0.028 0.000 1.029 210 V HN 0.675 nan 8.190 nan 0.000 0.427 211 L N 4.842 126.085 121.223 0.033 0.000 2.465 211 L HA 0.612 4.952 4.340 -0.000 0.000 0.257 211 L C -0.390 176.460 176.870 -0.033 0.000 0.988 211 L CA -0.841 54.012 54.840 0.021 0.000 0.827 211 L CB 2.290 44.292 42.059 -0.095 0.000 1.397 211 L HN 0.466 nan 8.230 nan 0.000 0.410 218 G N 1.184 109.984 108.800 0.001 0.000 2.198 218 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 218 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 218 G C 0.710 175.585 174.900 -0.042 0.000 1.025 218 G CA 0.439 45.545 45.100 0.010 0.000 0.769 218 G HN 0.215 nan 8.290 nan 0.000 0.507 219 I N -0.769 119.713 120.570 -0.146 0.000 2.493 219 I HA 0.119 4.288 4.170 -0.000 0.000 0.254 219 I C 1.447 177.343 176.117 -0.369 0.000 1.160 219 I CA 0.529 61.643 61.300 -0.311 0.000 1.445 219 I CB -0.937 36.769 38.000 -0.490 0.000 1.086 219 I HN 0.253 nan 8.210 nan 0.000 0.433 220 F N 3.085 123.054 119.950 0.032 0.000 2.385 220 F HA 0.374 4.900 4.527 -0.000 0.000 0.336 220 F C -1.380 174.425 175.800 0.008 0.000 1.100 220 F CA -2.119 55.892 58.000 0.018 0.000 1.116 220 F CB -0.067 38.940 39.000 0.012 0.000 1.166 220 F HN -0.075 nan 8.300 nan 0.000 0.511 221 P HA 0.476 nan 4.420 nan 0.000 0.276 221 P C -0.032 177.321 177.300 0.088 0.000 1.244 221 P CA -0.036 63.124 63.100 0.101 0.000 0.801 221 P CB 1.243 32.989 31.700 0.076 0.000 1.006 222 G N 0.699 109.530 108.800 0.051 0.000 2.710 222 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.668 222 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.668 222 G C -0.888 174.028 174.900 0.025 0.000 1.320 222 G CA -0.827 44.292 45.100 0.031 0.000 0.860 222 G HN 0.674 nan 8.290 nan 0.000 0.538 223 K N 0.437 120.841 120.400 0.007 0.000 2.355 223 K HA 0.402 4.721 4.320 -0.000 0.000 0.270 223 K C 0.875 177.470 176.600 -0.008 0.000 1.003 223 K CA 0.328 56.614 56.287 -0.002 0.000 0.957 223 K CB 0.306 32.798 32.500 -0.013 0.000 0.939 223 K HN 0.584 nan 8.250 nan 0.000 0.482 224 T N 1.611 116.162 114.554 -0.005 0.000 2.926 224 T HA 0.130 4.480 4.350 -0.000 0.000 0.307 224 T C 0.361 175.016 174.700 -0.074 0.000 1.059 224 T CA -0.571 61.521 62.100 -0.014 0.000 1.122 224 T CB 0.946 69.822 68.868 0.014 0.000 0.972 224 T HN 0.644 nan 8.240 nan 0.000 0.545 225 A N 1.972 124.700 122.820 -0.153 0.000 2.466 225 A HA 0.491 4.811 4.320 -0.000 0.000 0.238 225 A C 1.819 179.216 177.584 -0.312 0.000 1.074 225 A CA 0.165 52.003 52.037 -0.333 0.000 0.774 225 A CB -0.371 18.255 19.000 -0.624 0.000 1.015 225 A HN 1.046 nan 8.150 nan 0.000 0.498 226 K N 1.438 121.658 120.400 -0.301 0.000 2.059 226 K HA -0.181 4.138 4.320 -0.000 0.000 0.212 226 K C 1.162 177.783 176.600 0.035 0.000 1.050 226 K CA 2.362 58.584 56.287 -0.107 0.000 0.927 226 K CB -1.301 31.181 32.500 -0.031 0.000 0.714 226 K HN 1.358 nan 8.250 nan 0.000 0.447 227 F N -0.609 119.443 119.950 0.170 0.000 2.773 227 F HA 0.463 4.989 4.527 -0.000 0.000 0.304 227 F C 0.231 176.210 175.800 0.298 0.000 1.129 227 F CA -1.170 56.961 58.000 0.217 0.000 1.378 227 F CB -0.646 38.429 39.000 0.125 0.000 1.095 227 F HN -0.128 nan 8.300 nan 0.000 0.565 228 V N 1.555 121.583 119.914 0.190 0.000 2.581 228 V HA 0.378 4.497 4.120 -0.000 0.000 0.303 228 V C -0.342 175.885 176.094 0.222 0.000 1.041 228 V CA -1.174 61.278 62.300 0.253 0.000 0.907 228 V CB 1.896 33.753 31.823 0.057 0.000 0.994 228 V HN 0.234 nan 8.190 nan 0.000 0.442 229 K N 3.093 123.548 120.400 0.092 0.000 2.324 229 K HA 0.377 4.697 4.320 -0.000 0.000 0.253 229 K C -0.486 175.998 176.600 -0.193 0.000 0.932 229 K CA -0.708 55.508 56.287 -0.119 0.000 0.799 229 K CB 1.292 33.493 32.500 -0.499 0.000 1.154 229 K HN 0.682 nan 8.250 nan 0.000 0.425 230 N N 4.692 123.299 118.700 -0.156 0.000 2.402 230 N HA 0.100 4.840 4.740 -0.000 0.000 0.252 230 N C -1.084 174.323 175.510 -0.171 0.000 1.118 230 N CA 0.064 53.064 53.050 -0.082 0.000 0.945 230 N CB -0.060 38.409 38.487 -0.030 0.000 1.147 230 N HN 0.373 nan 8.380 nan 0.000 0.495 234 G N 2.317 111.052 108.800 -0.108 0.000 2.175 234 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 234 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 234 G C -0.399 174.232 174.900 -0.448 0.000 0.982 234 G CA 0.311 45.252 45.100 -0.266 0.000 0.641 234 G HN 0.648 nan 8.290 nan 0.000 0.527 235 H N -0.685 118.401 119.070 0.027 0.000 2.731 235 H HA 0.514 5.070 4.556 -0.000 0.000 0.368 235 H C -0.038 175.303 175.328 0.021 0.000 1.168 235 H CA -0.366 55.701 56.048 0.031 0.000 1.181 235 H CB 2.087 31.879 29.762 0.050 0.000 1.743 235 H HN 0.080 nan 8.280 nan 0.000 0.547 236 D N 0.330 120.815 120.400 0.141 0.000 2.349 236 D HA 0.029 4.669 4.640 -0.000 0.000 0.214 236 D C -0.145 176.192 176.300 0.062 0.000 1.063 236 D CA 0.138 54.183 54.000 0.075 0.000 0.847 236 D CB 0.586 41.415 40.800 0.049 0.000 0.933 236 D HN 0.487 nan 8.370 nan 0.000 0.513 237 S N -2.492 113.253 115.700 0.075 0.000 2.596 237 S HA 0.283 4.753 4.470 -0.000 0.000 0.270 237 S C 0.726 175.348 174.600 0.036 0.000 1.155 237 S CA -0.644 57.580 58.200 0.040 0.000 0.827 237 S CB 1.382 64.593 63.200 0.019 0.000 1.130 237 S HN -0.219 nan 8.310 nan 0.000 0.467 238 V N 1.460 121.388 119.914 0.024 0.000 2.515 238 V HA -0.133 3.987 4.120 -0.000 0.000 0.250 238 V C 2.615 178.707 176.094 -0.003 0.000 1.058 238 V CA 2.103 64.421 62.300 0.029 0.000 1.064 238 V CB -1.151 30.715 31.823 0.070 0.000 0.675 238 V HN 0.858 nan 8.190 nan 0.000 0.461 239 Q N 0.470 120.260 119.800 -0.017 0.000 2.050 239 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 239 Q C 2.366 178.331 176.000 -0.059 0.000 0.980 239 Q CA 2.090 57.872 55.803 -0.035 0.000 0.840 239 Q CB -0.711 28.007 28.738 -0.033 0.000 0.898 239 Q HN 0.637 nan 8.270 nan 0.000 0.424 240 A N 0.435 123.224 122.820 -0.053 0.000 1.930 240 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 240 A C 2.237 179.640 177.584 -0.302 0.000 1.175 240 A CA 1.600 53.571 52.037 -0.109 0.000 0.627 240 A CB -0.938 18.064 19.000 0.004 0.000 0.815 240 A HN 0.379 nan 8.150 nan 0.000 0.443 241 A N -0.488 122.212 122.820 -0.200 0.000 1.877 241 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 241 A C 2.225 179.702 177.584 -0.179 0.000 1.186 241 A CA 1.825 53.748 52.037 -0.192 0.000 0.620 241 A CB -0.953 18.051 19.000 0.007 0.000 0.822 241 A HN 0.389 nan 8.150 nan 0.000 0.443 242 V N 0.092 119.925 119.914 -0.135 0.000 2.343 242 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 242 V C 2.617 178.634 176.094 -0.128 0.000 1.051 242 V CA 2.155 64.378 62.300 -0.128 0.000 1.036 242 V CB -0.851 30.924 31.823 -0.079 0.000 0.654 242 V HN 0.506 nan 8.190 nan 0.000 0.451 243 R N 0.136 120.557 120.500 -0.131 0.000 2.096 243 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 243 R C 2.412 178.623 176.300 -0.149 0.000 1.127 243 R CA 1.456 57.484 56.100 -0.119 0.000 0.968 243 R CB -0.566 29.678 30.300 -0.094 0.000 0.861 243 R HN 0.548 nan 8.270 nan 0.000 0.440 244 A N 0.491 123.188 122.820 -0.205 0.000 1.930 244 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 244 A C 1.962 179.434 177.584 -0.188 0.000 1.175 244 A CA 1.120 53.083 52.037 -0.123 0.000 0.627 244 A CB -0.647 18.261 19.000 -0.154 0.000 0.815 244 A HN 0.461 nan 8.150 nan 0.000 0.443 245 Y N 0.847 120.726 120.300 -0.703 0.000 2.145 245 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 245 Y C 2.261 177.843 175.900 -0.529 0.000 1.145 245 Y CA 1.975 59.327 58.100 -1.246 0.000 1.148 245 Y CB -0.577 37.095 38.460 -1.312 0.000 0.981 245 Y HN 0.049 nan 8.280 nan 0.000 0.507 246 V N 0.920 120.546 119.914 -0.479 0.000 2.287 246 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 246 V C 2.762 178.685 176.094 -0.285 0.000 1.053 246 V CA 1.964 64.023 62.300 -0.401 0.000 1.027 246 V CB -1.756 29.956 31.823 -0.184 0.000 0.646 246 V HN 0.594 nan 8.190 nan 0.000 0.447 247 A N -0.462 122.247 122.820 -0.185 0.000 1.908 247 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 247 A C 2.203 179.751 177.584 -0.059 0.000 1.181 247 A CA 1.944 53.927 52.037 -0.090 0.000 0.627 247 A CB -0.473 18.506 19.000 -0.035 0.000 0.818 247 A HN 0.629 nan 8.150 nan 0.000 0.445 248 E N -0.440 119.733 120.200 -0.044 0.000 2.150 248 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 248 E C 2.003 178.623 176.600 0.033 0.000 0.985 248 E CA 1.065 57.509 56.400 0.072 0.000 0.814 248 E CB -0.216 29.647 29.700 0.271 0.000 0.752 248 E HN 0.421 nan 8.360 nan 0.000 0.466 249 V N 1.760 121.593 119.914 -0.134 0.000 2.295 249 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 249 V C 2.102 178.151 176.094 -0.076 0.000 1.049 249 V CA 1.744 63.971 62.300 -0.123 0.000 1.024 249 V CB -0.304 31.309 31.823 -0.351 0.000 0.648 249 V HN 0.185 nan 8.190 nan 0.000 0.447 250 K N 0.179 120.523 120.400 -0.095 0.000 2.217 250 K HA 0.010 4.329 4.320 -0.000 0.000 0.202 250 K C 2.022 178.607 176.600 -0.024 0.000 1.051 250 K CA 1.230 57.482 56.287 -0.058 0.000 0.952 250 K CB -0.241 32.221 32.500 -0.064 0.000 0.736 250 K HN 0.468 nan 8.250 nan 0.000 0.453 251 A N 0.960 123.776 122.820 -0.007 0.000 2.208 251 A HA -0.044 4.275 4.320 -0.000 0.000 0.209 251 A C 0.671 178.271 177.584 0.027 0.000 1.161 251 A CA 0.302 52.348 52.037 0.016 0.000 0.782 251 A CB 0.007 19.027 19.000 0.034 0.000 0.816 251 A HN 0.096 nan 8.150 nan 0.000 0.477 252 K N -1.626 118.790 120.400 0.026 0.000 3.281 252 K HA -0.168 4.152 4.320 -0.000 0.000 0.295 252 K C 1.020 177.654 176.600 0.057 0.000 1.233 252 K CA 1.628 57.932 56.287 0.029 0.000 0.866 252 K CB -3.261 29.247 32.500 0.013 0.000 1.265 252 K HN 1.213 nan 8.250 nan 0.000 0.482 253 T N -3.487 111.128 114.554 0.102 0.000 3.057 253 T HA 0.377 4.727 4.350 -0.000 0.000 0.254 253 T C 0.340 175.176 174.700 0.227 0.000 1.094 253 T CA 0.534 62.719 62.100 0.142 0.000 1.088 253 T CB -0.027 68.931 68.868 0.150 0.000 0.934 253 T HN 0.485 nan 8.240 nan 0.000 0.497 254 F N 3.546 123.556 119.950 0.099 0.000 2.547 254 F HA 0.591 5.117 4.527 -0.000 0.000 0.316 254 F C -2.836 173.013 175.800 0.080 0.000 1.121 254 F CA -2.687 55.389 58.000 0.127 0.000 0.911 254 F CB 2.055 41.188 39.000 0.222 0.000 1.179 254 F HN -0.203 nan 8.300 nan 0.000 0.443 255 P HA 0.323 nan 4.420 nan 0.000 0.275 255 P C -1.233 175.965 177.300 -0.171 0.000 1.228 255 P CA -0.193 62.294 63.100 -1.021 0.000 0.786 255 P CB 1.504 32.740 31.700 -0.773 0.000 0.927 256 A N 2.306 125.259 122.820 0.222 0.000 2.242 256 A HA 0.558 4.878 4.320 -0.000 0.000 0.304 256 A C 1.696 179.313 177.584 0.055 0.000 1.100 256 A CA 0.021 52.162 52.037 0.173 0.000 0.860 256 A CB -0.051 19.086 19.000 0.228 0.000 1.168 256 A HN 0.512 nan 8.150 nan 0.000 0.503 257 A N -0.223 122.599 122.820 0.004 0.000 1.997 257 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 257 A C 1.741 179.287 177.584 -0.062 0.000 1.172 257 A CA 2.163 54.187 52.037 -0.022 0.000 0.645 257 A CB -0.896 18.092 19.000 -0.020 0.000 0.813 257 A HN 0.937 nan 8.150 nan 0.000 0.454 258 E N -0.909 119.199 120.200 -0.154 0.000 2.274 258 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 258 E C 0.984 177.414 176.600 -0.283 0.000 0.996 258 E CA 1.379 57.626 56.400 -0.254 0.000 0.840 258 E CB -0.513 28.964 29.700 -0.371 0.000 0.772 258 E HN 0.868 nan 8.360 nan 0.000 0.491 259 H N 0.087 119.171 119.070 0.024 0.000 2.529 259 H HA 0.371 4.927 4.556 0.000 0.000 0.277 259 H C 0.300 175.654 175.328 0.043 0.000 1.004 259 H CA -0.203 55.875 56.048 0.051 0.000 1.167 259 H CB 0.296 30.064 29.762 0.009 0.000 1.445 259 H HN 0.091 nan 8.280 nan 0.000 0.554 260 I N 0.000 120.617 120.570 0.078 0.000 2.984 260 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 260 I CA 0.000 61.331 61.300 0.052 0.000 1.566 260 I CB 0.000 38.007 38.000 0.011 0.000 1.214 260 I HN 0.000 nan 8.210 nan 0.000 0.494