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_D 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 XXXXXGKAQA LLNDAKAHDD AGAAVVLXEC VLAELAKKVT ETVSCPTIGI DATA SEQUENCE GAGADCDGQV LVXHDXLGIF PGKTAKFVKN FXQGHDSVQA AVRAYVAEVK DATA SEQUENCE AKTFPAAEH 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 54.853 54.840 0.022 0.000 0.813 1 L CB 0.000 42.072 42.059 0.023 0.000 0.961 2 I N 3.739 124.328 120.570 0.032 0.000 2.396 2 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 2 I C 0.966 177.116 176.117 0.054 0.000 1.056 2 I CA 0.244 61.562 61.300 0.030 0.000 1.365 2 I CB 0.745 38.755 38.000 0.016 0.000 1.407 2 I HN 0.772 nan 8.210 nan 0.000 0.509 3 T N 2.130 116.705 114.554 0.035 0.000 2.888 3 T HA 0.498 4.848 4.350 -0.000 0.000 0.288 3 T C 1.135 175.849 174.700 0.023 0.000 1.063 3 T CA -0.716 61.405 62.100 0.035 0.000 1.010 3 T CB 1.793 70.670 68.868 0.015 0.000 1.214 3 T HN 0.143 nan 8.240 nan 0.000 0.533 4 V N 1.404 121.329 119.914 0.019 0.000 2.392 4 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 4 V C 2.802 178.899 176.094 0.006 0.000 1.059 4 V CA 2.397 64.704 62.300 0.012 0.000 1.051 4 V CB -1.365 30.463 31.823 0.009 0.000 0.658 4 V HN 0.974 nan 8.190 nan 0.000 0.455 5 N N 0.406 119.109 118.700 0.004 0.000 2.120 5 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 5 N C 1.770 177.281 175.510 0.001 0.000 1.024 5 N CA 2.178 55.229 53.050 0.001 0.000 0.852 5 N CB -0.337 38.150 38.487 -0.000 0.000 1.003 5 N HN 0.481 nan 8.380 nan 0.000 0.424 6 T N 0.955 115.510 114.554 0.003 0.000 2.684 6 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 6 T C 1.865 176.564 174.700 -0.001 0.000 1.036 6 T CA 1.309 63.410 62.100 0.001 0.000 1.148 6 T CB -0.358 68.512 68.868 0.004 0.000 0.863 6 T HN 0.195 nan 8.240 nan 0.000 0.436 7 L N 0.730 121.953 121.223 0.000 0.000 2.046 7 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 7 L C 2.909 179.777 176.870 -0.004 0.000 1.077 7 L CA 1.405 56.243 54.840 -0.003 0.000 0.747 7 L CB -0.742 41.316 42.059 -0.002 0.000 0.896 7 L HN 0.339 nan 8.230 nan 0.000 0.432 8 Q N 0.239 120.038 119.800 -0.002 0.000 2.084 8 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 8 Q C 0.836 176.834 176.000 -0.003 0.000 0.978 8 Q CA 0.992 56.794 55.803 -0.002 0.000 0.844 8 Q CB -0.054 28.684 28.738 -0.000 0.000 0.898 8 Q HN 0.478 nan 8.270 nan 0.000 0.426 12 A N 1.381 124.198 122.820 -0.005 0.000 1.972 12 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 12 A C 2.029 179.611 177.584 -0.004 0.000 1.169 12 A CA 2.056 54.091 52.037 -0.004 0.000 0.635 12 A CB -0.503 18.495 19.000 -0.003 0.000 0.810 12 A HN 0.442 nan 8.150 nan 0.000 0.446 13 A N -2.082 120.735 122.820 -0.005 0.000 2.218 13 A HA 0.423 4.743 4.320 -0.000 0.000 0.209 13 A C 1.795 179.375 177.584 -0.007 0.000 1.168 13 A CA 1.152 53.186 52.037 -0.006 0.000 0.804 13 A CB -0.798 18.198 19.000 -0.006 0.000 0.834 13 A HN 1.865 nan 8.150 nan 0.000 0.482 14 G N -0.260 108.536 108.800 -0.008 0.000 2.143 14 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 14 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 14 G C -0.202 174.691 174.900 -0.012 0.000 0.991 14 G CA 0.338 45.432 45.100 -0.009 0.000 0.689 14 G HN 0.654 nan 8.290 nan 0.000 0.522 15 E N 1.280 121.472 120.200 -0.013 0.000 2.129 15 E HA 0.284 4.634 4.350 -0.000 0.000 0.283 15 E C 0.272 176.859 176.600 -0.022 0.000 1.080 15 E CA -0.579 55.811 56.400 -0.017 0.000 0.867 15 E CB 0.690 30.380 29.700 -0.016 0.000 1.056 15 E HN 0.058 nan 8.360 nan 0.000 0.404 16 K N 2.749 123.132 120.400 -0.028 0.000 2.448 16 K HA 0.154 4.474 4.320 -0.000 0.000 0.278 16 K C 0.196 176.770 176.600 -0.043 0.000 1.009 16 K CA 0.170 56.436 56.287 -0.035 0.000 0.995 16 K CB 0.382 32.857 32.500 -0.042 0.000 0.917 16 K HN 0.461 nan 8.250 nan 0.000 0.481 17 I N 2.158 122.706 120.570 -0.036 0.000 2.365 17 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 17 I C 0.693 176.787 176.117 -0.038 0.000 1.004 17 I CA -0.447 60.833 61.300 -0.033 0.000 1.311 17 I CB 1.469 39.457 38.000 -0.020 0.000 1.401 17 I HN 0.561 nan 8.210 nan 0.000 0.491 21 T N -0.475 113.948 114.554 -0.217 0.000 2.899 21 T HA 0.806 5.156 4.350 -0.000 0.000 0.295 21 T C -0.208 174.167 174.700 -0.541 0.000 1.033 21 T CA -0.111 61.791 62.100 -0.331 0.000 1.084 21 T CB 1.849 70.552 68.868 -0.275 0.000 0.979 21 T HN 0.861 nan 8.240 nan 0.000 0.532 22 A N 1.556 123.948 122.820 -0.714 0.000 2.488 22 A HA 0.660 4.980 4.320 -0.000 0.000 0.298 22 A C -0.843 176.367 177.584 -0.624 0.000 1.044 22 A CA -1.013 50.669 52.037 -0.591 0.000 0.693 22 A CB 0.847 19.702 19.000 -0.242 0.000 1.272 22 A HN 0.952 nan 8.150 nan 0.000 0.402 23 Y N 0.169 120.497 120.300 0.046 0.000 2.540 23 Y HA 0.326 4.876 4.550 -0.000 0.000 0.257 23 Y C 0.507 176.523 175.900 0.193 0.000 1.090 23 Y CA -0.185 57.951 58.100 0.060 0.000 1.242 23 Y CB 0.912 39.315 38.460 -0.095 0.000 1.325 23 Y HN 0.651 nan 8.280 nan 0.000 0.544 24 E N -0.330 120.029 120.200 0.265 0.000 2.369 24 E HA 0.275 4.625 4.350 -0.000 0.000 0.270 24 E C 0.187 176.861 176.600 0.123 0.000 0.909 24 E CA -0.306 56.229 56.400 0.225 0.000 0.775 24 E CB 2.257 32.157 29.700 0.332 0.000 1.270 24 E HN -0.099 nan 8.360 nan 0.000 0.445 25 S N 0.658 116.388 115.700 0.051 0.000 2.356 25 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 25 S C 1.680 176.271 174.600 -0.015 0.000 1.032 25 S CA 2.023 60.225 58.200 0.003 0.000 1.005 25 S CB -0.040 63.146 63.200 -0.023 0.000 0.867 25 S HN 0.485 nan 8.310 nan 0.000 0.449 26 S N 0.715 116.387 115.700 -0.047 0.000 2.353 26 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 26 S C 1.498 175.979 174.600 -0.199 0.000 1.035 26 S CA 1.710 59.810 58.200 -0.166 0.000 1.025 26 S CB -0.649 62.377 63.200 -0.290 0.000 0.902 26 S HN 0.638 nan 8.310 nan 0.000 0.440 27 F N 1.644 121.566 119.950 -0.046 0.000 2.234 27 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 27 F C 2.528 178.275 175.800 -0.088 0.000 1.087 27 F CA 0.664 58.619 58.000 -0.075 0.000 1.340 27 F CB -0.502 38.445 39.000 -0.088 0.000 1.031 27 F HN 0.179 nan 8.300 nan 0.000 0.500 28 A N 0.165 123.038 122.820 0.089 0.000 1.902 28 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 28 A C 2.396 179.969 177.584 -0.018 0.000 1.181 28 A CA 1.732 53.773 52.037 0.006 0.000 0.623 28 A CB -1.249 17.742 19.000 -0.015 0.000 0.818 28 A HN 0.306 nan 8.150 nan 0.000 0.443 29 A N -0.455 122.349 122.820 -0.028 0.000 1.902 29 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 29 A C 1.477 179.036 177.584 -0.041 0.000 1.181 29 A CA 1.065 53.078 52.037 -0.040 0.000 0.623 29 A CB -0.678 18.291 19.000 -0.052 0.000 0.818 29 A HN 0.637 nan 8.150 nan 0.000 0.443 33 D N 0.934 121.317 120.400 -0.029 0.000 2.219 33 D HA 0.045 4.685 4.640 -0.000 0.000 0.205 33 D C 1.699 177.983 176.300 -0.026 0.000 0.970 33 D CA 1.622 55.606 54.000 -0.027 0.000 0.851 33 D CB 0.090 40.872 40.800 -0.029 0.000 0.943 33 D HN 0.215 nan 8.370 nan 0.000 0.488 34 A N -0.956 121.847 122.820 -0.029 0.000 2.238 34 A HA 0.440 4.760 4.320 -0.000 0.000 0.208 34 A C 1.842 179.408 177.584 -0.030 0.000 1.177 34 A CA 0.935 52.954 52.037 -0.031 0.000 0.804 34 A CB -0.354 18.623 19.000 -0.037 0.000 0.823 34 A HN 0.467 nan 8.150 nan 0.000 0.482 35 G N -1.950 106.834 108.800 -0.027 0.000 2.184 35 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.206 35 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.206 35 G C 0.136 175.021 174.900 -0.025 0.000 0.995 35 G CA -0.066 45.017 45.100 -0.028 0.000 0.651 35 G HN 0.678 nan 8.290 nan 0.000 0.511 36 V N 1.574 121.477 119.914 -0.018 0.000 2.529 36 V HA 0.363 4.483 4.120 -0.000 0.000 0.292 36 V C 0.909 176.991 176.094 -0.020 0.000 1.028 36 V CA 0.417 62.713 62.300 -0.007 0.000 1.074 36 V CB 1.082 32.899 31.823 -0.011 0.000 0.958 36 V HN 0.485 nan 8.190 nan 0.000 0.481 40 L N 4.736 125.893 121.223 -0.110 0.000 2.259 40 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 40 L C -0.270 176.549 176.870 -0.085 0.000 1.051 40 L CA 0.009 54.801 54.840 -0.079 0.000 0.824 40 L CB 1.474 43.499 42.059 -0.056 0.000 1.206 40 L HN 0.332 nan 8.230 nan 0.000 0.429 41 V N 6.381 126.279 119.914 -0.027 0.000 2.276 41 V HA 0.443 4.563 4.120 -0.000 0.000 0.249 41 V C 1.078 177.246 176.094 0.123 0.000 1.160 41 V CA -0.024 62.309 62.300 0.055 0.000 1.042 41 V CB -0.273 31.593 31.823 0.072 0.000 1.224 41 V HN 0.887 nan 8.190 nan 0.000 0.496 42 G N 2.551 111.473 108.800 0.203 0.000 2.437 42 G HA2 0.400 4.360 3.960 -0.000 0.000 0.319 42 G HA3 0.400 4.360 3.960 -0.000 0.000 0.319 42 G C 0.598 175.594 174.900 0.160 0.000 1.158 42 G CA -0.318 44.889 45.100 0.178 0.000 0.899 42 G HN 0.702 nan 8.290 nan 0.000 0.502 43 D N -0.660 119.802 120.400 0.103 0.000 2.392 43 D HA -0.145 4.495 4.640 -0.000 0.000 0.228 43 D C 2.062 178.365 176.300 0.005 0.000 1.003 43 D CA 0.877 54.912 54.000 0.059 0.000 0.917 43 D CB -0.246 40.611 40.800 0.094 0.000 0.890 43 D HN 0.291 nan 8.370 nan 0.000 0.532 44 S N 0.435 116.155 115.700 0.034 0.000 2.500 44 S HA -0.166 4.304 4.470 -0.000 0.000 0.239 44 S C 1.951 176.425 174.600 -0.211 0.000 0.989 44 S CA 0.711 58.904 58.200 -0.011 0.000 0.951 44 S CB -0.878 62.383 63.200 0.102 0.000 0.759 44 S HN 0.460 nan 8.310 nan 0.000 0.523 45 L N 0.729 121.704 121.223 -0.413 0.000 2.362 45 L HA 0.337 4.677 4.340 -0.000 0.000 0.219 45 L C 1.359 177.988 176.870 -0.402 0.000 1.134 45 L CA 0.563 54.915 54.840 -0.813 0.000 0.807 45 L CB -1.727 39.718 42.059 -1.024 0.000 0.927 45 L HN 0.211 nan 8.230 nan 0.000 0.447 49 V N 0.412 120.096 119.914 -0.383 0.000 2.690 49 V HA -0.023 4.097 4.120 -0.000 0.000 0.240 49 V C 2.111 178.146 176.094 -0.099 0.000 1.078 49 V CA 1.798 63.948 62.300 -0.250 0.000 1.102 49 V CB -0.161 31.448 31.823 -0.357 0.000 0.800 49 V HN 0.554 nan 8.190 nan 0.000 0.479 50 Q N 0.353 120.092 119.800 -0.101 0.000 2.424 50 Q HA 0.206 4.546 4.340 -0.000 0.000 0.204 50 Q C 1.605 177.596 176.000 -0.016 0.000 0.933 50 Q CA 0.699 56.483 55.803 -0.031 0.000 0.929 50 Q CB 0.369 29.093 28.738 -0.023 0.000 1.037 50 Q HN 0.714 nan 8.270 nan 0.000 0.511 51 G N 1.906 110.693 108.800 -0.022 0.000 2.160 51 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.251 51 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.251 51 G C -0.029 174.871 174.900 0.001 0.000 1.008 51 G CA 0.241 45.345 45.100 0.007 0.000 0.724 51 G HN 0.209 nan 8.290 nan 0.000 0.514 52 R N -0.680 119.813 120.500 -0.012 0.000 2.580 52 R HA 0.520 4.860 4.340 -0.000 0.000 0.267 52 R C 1.407 177.699 176.300 -0.014 0.000 1.125 52 R CA -0.119 55.979 56.100 -0.004 0.000 1.188 52 R CB 0.487 30.788 30.300 0.001 0.000 1.155 52 R HN 0.170 nan 8.270 nan 0.000 0.586 53 K N 0.141 120.542 120.400 0.001 0.000 2.400 53 K HA 0.023 4.343 4.320 -0.000 0.000 0.194 53 K C 0.496 177.078 176.600 -0.030 0.000 1.033 53 K CA 0.422 56.703 56.287 -0.010 0.000 1.021 53 K CB 0.396 32.910 32.500 0.022 0.000 0.808 53 K HN 0.589 nan 8.250 nan 0.000 0.505 54 S N -1.221 114.473 115.700 -0.009 0.000 2.688 54 S HA 0.139 4.609 4.470 -0.000 0.000 0.275 54 S C 0.611 175.201 174.600 -0.017 0.000 1.175 54 S CA -0.526 57.651 58.200 -0.037 0.000 0.818 54 S CB 1.415 64.614 63.200 -0.003 0.000 1.157 54 S HN 0.063 nan 8.310 nan 0.000 0.482 55 T N -0.695 113.843 114.554 -0.026 0.000 3.081 55 T HA 0.214 4.564 4.350 -0.000 0.000 0.250 55 T C 1.543 176.270 174.700 0.045 0.000 1.100 55 T CA 0.263 62.367 62.100 0.007 0.000 1.038 55 T CB -0.568 68.311 68.868 0.018 0.000 0.962 55 T HN 0.364 nan 8.240 nan 0.000 0.516 56 L N 1.604 122.831 121.223 0.006 0.000 2.079 56 L HA 0.110 4.450 4.340 -0.000 0.000 0.210 56 L C -0.532 176.418 176.870 0.134 0.000 1.081 56 L CA 1.507 56.339 54.840 -0.014 0.000 0.752 56 L CB -1.418 40.504 42.059 -0.230 0.000 0.896 56 L HN 0.250 nan 8.230 nan 0.000 0.433 57 P HA -0.019 nan 4.420 nan 0.000 0.237 57 P C 0.145 177.508 177.300 0.104 0.000 1.178 57 P CA 0.351 63.509 63.100 0.097 0.000 0.766 57 P CB 0.102 31.838 31.700 0.059 0.000 0.876 58 V N 0.980 120.960 119.914 0.110 0.000 2.599 58 V HA 0.064 4.184 4.120 -0.000 0.000 0.300 58 V C 1.045 177.218 176.094 0.131 0.000 1.034 58 V CA 0.265 62.629 62.300 0.106 0.000 1.115 58 V CB 0.349 32.229 31.823 0.096 0.000 0.934 58 V HN 0.200 nan 8.190 nan 0.000 0.485 59 S N 4.597 120.365 115.700 0.112 0.000 2.722 59 S HA 0.480 4.950 4.470 -0.000 0.000 0.292 59 S C 0.600 175.265 174.600 0.108 0.000 1.135 59 S CA -0.702 57.560 58.200 0.104 0.000 1.003 59 S CB 1.521 64.767 63.200 0.078 0.000 1.067 59 S HN 0.499 nan 8.310 nan 0.000 0.546 60 L N 0.944 122.223 121.223 0.093 0.000 2.141 60 L HA 0.130 4.470 4.340 -0.000 0.000 0.209 60 L C 2.682 179.604 176.870 0.087 0.000 1.094 60 L CA 1.698 56.590 54.840 0.087 0.000 0.763 60 L CB -0.881 41.219 42.059 0.069 0.000 0.908 60 L HN 0.928 nan 8.230 nan 0.000 0.437 61 R N -0.292 120.254 120.500 0.077 0.000 2.096 61 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 61 R C 0.471 176.839 176.300 0.114 0.000 1.127 61 R CA 1.001 57.145 56.100 0.074 0.000 0.968 61 R CB -0.242 30.082 30.300 0.040 0.000 0.861 61 R HN 0.401 nan 8.270 nan 0.000 0.440 65 Y N 2.104 122.406 120.300 0.004 0.000 2.114 65 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 65 Y C 2.592 178.434 175.900 -0.097 0.000 1.143 65 Y CA 2.387 60.441 58.100 -0.075 0.000 1.135 65 Y CB -0.612 37.754 38.460 -0.156 0.000 0.980 65 Y HN 0.453 nan 8.280 nan 0.000 0.499 66 H N -1.118 117.937 119.070 -0.024 0.000 2.457 66 H HA -0.090 4.466 4.556 -0.000 0.000 0.294 66 H C 2.084 177.370 175.328 -0.070 0.000 1.064 66 H CA 1.716 57.704 56.048 -0.100 0.000 1.330 66 H CB -0.401 29.420 29.762 0.099 0.000 1.395 66 H HN 0.382 nan 8.280 nan 0.000 0.541 67 T N 0.772 115.371 114.554 0.076 0.000 2.777 67 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 67 T C 1.868 176.556 174.700 -0.021 0.000 1.040 67 T CA 1.160 63.281 62.100 0.034 0.000 1.141 67 T CB -0.006 68.887 68.868 0.043 0.000 0.868 67 T HN 0.499 nan 8.240 nan 0.000 0.444 68 E N 0.197 120.364 120.200 -0.055 0.000 2.110 68 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 68 E C 2.496 179.028 176.600 -0.113 0.000 0.988 68 E CA 1.104 57.462 56.400 -0.070 0.000 0.804 68 E CB -0.288 29.375 29.700 -0.062 0.000 0.745 68 E HN 0.468 nan 8.360 nan 0.000 0.458 69 C N 0.323 119.497 119.300 -0.210 0.000 2.436 69 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 69 C C 2.743 177.686 174.990 -0.078 0.000 1.241 69 C CA 0.362 59.266 59.018 -0.190 0.000 1.721 69 C CB -0.717 26.850 27.740 -0.289 0.000 2.043 69 C HN 0.261 nan 8.230 nan 0.000 0.472 70 V N 1.386 121.274 119.914 -0.044 0.000 2.407 70 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 70 V C 2.660 178.729 176.094 -0.043 0.000 1.055 70 V CA 2.115 64.398 62.300 -0.027 0.000 1.049 70 V CB -1.168 30.641 31.823 -0.023 0.000 0.662 70 V HN 0.617 nan 8.190 nan 0.000 0.455 71 A N -0.277 122.518 122.820 -0.042 0.000 2.019 71 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 71 A C 2.307 179.878 177.584 -0.022 0.000 1.164 71 A CA 1.298 53.316 52.037 -0.031 0.000 0.644 71 A CB -0.418 18.576 19.000 -0.010 0.000 0.805 71 A HN 0.517 nan 8.150 nan 0.000 0.449 72 R N -1.119 119.363 120.500 -0.030 0.000 2.275 72 R HA 0.002 4.342 4.340 -0.000 0.000 0.199 72 R C 1.910 178.194 176.300 -0.026 0.000 0.989 72 R CA 0.766 56.851 56.100 -0.025 0.000 1.016 72 R CB -0.054 30.228 30.300 -0.030 0.000 0.918 72 R HN 0.513 nan 8.270 nan 0.000 0.473 73 G N 0.481 109.263 108.800 -0.030 0.000 2.724 73 G HA2 0.162 4.122 3.960 -0.000 0.000 0.205 73 G HA3 0.162 4.122 3.960 -0.000 0.000 0.205 73 G C 0.393 175.274 174.900 -0.033 0.000 1.112 73 G CA 0.122 45.203 45.100 -0.031 0.000 0.793 73 G HN 0.274 nan 8.290 nan 0.000 0.526 74 A N -0.232 122.565 122.820 -0.039 0.000 2.407 74 A HA 0.621 4.941 4.320 -0.000 0.000 0.248 74 A C 1.128 178.695 177.584 -0.029 0.000 1.082 74 A CA 0.966 52.976 52.037 -0.046 0.000 0.785 74 A CB 0.807 19.759 19.000 -0.079 0.000 1.020 74 A HN 0.590 nan 8.150 nan 0.000 0.489 75 K N 0.823 121.208 120.400 -0.025 0.000 2.401 75 K HA 0.132 4.452 4.320 -0.000 0.000 0.230 75 K C 1.251 177.854 176.600 0.004 0.000 1.183 75 K CA 0.946 57.228 56.287 -0.007 0.000 0.798 75 K CB -0.357 nan 32.500 nan 0.000 1.455 75 K HN 0.691 nan 8.250 nan 0.000 0.430 76 N N 0.577 119.274 118.700 -0.005 0.000 2.415 76 N HA 0.210 4.950 4.740 -0.000 0.000 0.174 76 N C 1.193 176.701 175.510 -0.002 0.000 1.048 76 N CA 0.696 53.749 53.050 0.006 0.000 0.895 76 N CB 0.290 38.776 38.487 -0.001 0.000 1.036 76 N HN 0.599 nan 8.380 nan 0.000 0.449 80 V N 4.187 124.052 119.914 -0.081 0.000 2.417 80 V HA 0.572 4.692 4.120 -0.000 0.000 0.291 80 V C 0.036 176.113 176.094 -0.027 0.000 1.024 80 V CA -0.406 61.870 62.300 -0.040 0.000 0.861 80 V CB 1.909 33.708 31.823 -0.039 0.000 0.985 80 V HN 0.738 nan 8.190 nan 0.000 0.436 81 S N 2.703 118.394 115.700 -0.015 0.000 2.473 81 S HA 0.452 4.922 4.470 -0.000 0.000 0.307 81 S C -0.802 173.791 174.600 -0.012 0.000 1.094 81 S CA -0.733 57.468 58.200 0.002 0.000 1.070 81 S CB 1.397 64.605 63.200 0.012 0.000 1.019 81 S HN 0.761 nan 8.310 nan 0.000 0.480 82 D N 2.076 122.482 120.400 0.009 0.000 2.350 82 D HA 0.231 4.871 4.640 -0.000 0.000 0.249 82 D C -0.182 176.091 176.300 -0.044 0.000 1.119 82 D CA 0.007 53.999 54.000 -0.013 0.000 0.886 82 D CB 0.600 41.426 40.800 0.043 0.000 1.195 82 D HN 0.352 nan 8.370 nan 0.000 0.437 83 L N 5.064 126.184 121.223 -0.173 0.000 2.313 83 L HA 0.252 4.592 4.340 -0.000 0.000 0.282 83 L C -1.803 175.047 176.870 -0.034 0.000 1.092 83 L CA -1.500 53.212 54.840 -0.213 0.000 0.831 83 L CB 0.837 42.504 42.059 -0.654 0.000 1.159 83 L HN 0.153 nan 8.230 nan 0.000 0.442 84 P HA -0.007 nan 4.420 nan 0.000 0.276 84 P C -0.468 177.065 177.300 0.388 0.000 1.244 84 P CA -0.541 62.706 63.100 0.246 0.000 0.801 84 P CB 0.700 32.511 31.700 0.184 0.000 1.006 85 F N 1.826 121.919 119.950 0.238 0.000 2.612 85 F HA 0.228 4.755 4.527 0.000 0.000 0.389 85 F C 1.566 177.435 175.800 0.114 0.000 1.055 85 F CA 2.243 60.352 58.000 0.182 0.000 1.232 85 F CB -0.466 38.612 39.000 0.129 0.000 1.044 85 F HN 0.761 nan 8.300 nan 0.000 0.560 86 G N 3.321 111.667 108.800 -0.757 0.000 2.241 86 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 86 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 86 G C 0.901 175.678 174.900 -0.205 0.000 0.998 86 G CA 0.154 44.928 45.100 -0.544 0.000 0.621 86 G HN 1.468 nan 8.290 nan 0.000 0.519 87 A N -0.386 122.423 122.820 -0.018 0.000 2.218 87 A HA 0.596 4.916 4.320 -0.000 0.000 0.209 87 A C 1.494 179.177 177.584 0.166 0.000 1.168 87 A CA 1.919 54.010 52.037 0.088 0.000 0.804 87 A CB -0.239 18.847 19.000 0.144 0.000 0.834 87 A HN 1.670 nan 8.150 nan 0.000 0.482 88 Y N -3.756 116.519 120.300 -0.041 0.000 2.648 88 Y HA 0.393 4.943 4.550 0.000 0.000 0.270 88 Y C 1.250 177.146 175.900 -0.006 0.000 1.043 88 Y CA -0.032 58.061 58.100 -0.011 0.000 1.238 88 Y CB -0.176 38.287 38.460 0.004 0.000 1.385 88 Y HN 0.124 nan 8.280 nan 0.000 0.569 89 Q N 1.077 120.539 119.800 -0.564 0.000 2.451 89 Q HA 0.016 4.356 4.340 -0.000 0.000 0.206 89 Q C 1.916 177.847 176.000 -0.115 0.000 0.947 89 Q CA 0.910 56.498 55.803 -0.358 0.000 0.937 89 Q CB 0.098 28.603 28.738 -0.389 0.000 1.025 89 Q HN 0.675 nan 8.270 nan 0.000 0.511 90 Q N 0.327 120.062 119.800 -0.109 0.000 2.119 90 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 90 Q C -0.083 175.900 176.000 -0.028 0.000 0.972 90 Q CA 1.171 56.938 55.803 -0.060 0.000 0.847 90 Q CB 0.442 29.147 28.738 -0.055 0.000 0.903 90 Q HN 0.365 nan 8.270 nan 0.000 0.433 91 S N -2.466 113.220 115.700 -0.023 0.000 2.611 91 S HA 0.143 4.613 4.470 -0.000 0.000 0.270 91 S C -0.062 174.506 174.600 -0.054 0.000 1.131 91 S CA -0.518 57.656 58.200 -0.042 0.000 0.826 91 S CB 0.687 63.850 63.200 -0.061 0.000 1.095 91 S HN 0.324 nan 8.310 nan 0.000 0.461 92 K N 0.297 120.602 120.400 -0.158 0.000 2.211 92 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 92 K C 1.037 177.492 176.600 -0.242 0.000 1.050 92 K CA 1.732 57.876 56.287 -0.237 0.000 0.945 92 K CB -0.356 31.828 32.500 -0.527 0.000 0.732 92 K HN 0.522 nan 8.250 nan 0.000 0.451 93 E N 1.492 121.532 120.200 -0.266 0.000 2.072 93 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 93 E C 2.156 178.852 176.600 0.160 0.000 0.985 93 E CA 1.242 57.631 56.400 -0.017 0.000 0.801 93 E CB -0.114 29.565 29.700 -0.035 0.000 0.750 93 E HN 0.446 nan 8.360 nan 0.000 0.452 94 Q N 0.162 120.012 119.800 0.083 0.000 2.079 94 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 94 Q C 2.075 178.164 176.000 0.148 0.000 0.974 94 Q CA 1.423 57.287 55.803 0.101 0.000 0.840 94 Q CB -0.133 28.635 28.738 0.050 0.000 0.898 94 Q HN 0.286 nan 8.270 nan 0.000 0.430 95 A N 0.521 123.447 122.820 0.176 0.000 1.908 95 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 95 A C 1.838 179.553 177.584 0.219 0.000 1.181 95 A CA 1.399 53.572 52.037 0.228 0.000 0.627 95 A CB -1.013 18.138 19.000 0.253 0.000 0.818 95 A HN 0.614 nan 8.150 nan 0.000 0.445 96 F N 1.007 121.073 119.950 0.194 0.000 2.134 96 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 96 F C 2.497 178.375 175.800 0.130 0.000 1.097 96 F CA 1.185 59.309 58.000 0.206 0.000 1.264 96 F CB -0.502 38.710 39.000 0.354 0.000 1.001 96 F HN 0.247 nan 8.300 nan 0.000 0.479 97 A N 0.514 123.386 122.820 0.088 0.000 1.908 97 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 97 A C 2.429 179.954 177.584 -0.099 0.000 1.181 97 A CA 1.993 54.011 52.037 -0.031 0.000 0.627 97 A CB -1.605 17.454 19.000 0.098 0.000 0.818 97 A HN 0.531 nan 8.150 nan 0.000 0.445 98 A N -0.233 122.573 122.820 -0.024 0.000 1.873 98 A HA 0.192 4.512 4.320 -0.000 0.000 0.215 98 A C 2.522 180.063 177.584 -0.071 0.000 1.186 98 A CA 2.066 54.095 52.037 -0.013 0.000 0.616 98 A CB -1.066 17.968 19.000 0.057 0.000 0.823 98 A HN 1.090 nan 8.150 nan 0.000 0.442 99 A N -0.165 122.589 122.820 -0.109 0.000 1.933 99 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 99 A C 2.458 179.917 177.584 -0.208 0.000 1.175 99 A CA 2.027 53.982 52.037 -0.137 0.000 0.628 99 A CB -0.923 18.012 19.000 -0.108 0.000 0.814 99 A HN 1.058 nan 8.150 nan 0.000 0.444 100 A N -0.221 122.371 122.820 -0.380 0.000 1.969 100 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 100 A C 1.912 179.392 177.584 -0.173 0.000 1.169 100 A CA 1.518 53.331 52.037 -0.373 0.000 0.635 100 A CB -0.435 18.212 19.000 -0.587 0.000 0.810 100 A HN 0.644 nan 8.150 nan 0.000 0.445 101 E N -0.221 119.904 120.200 -0.125 0.000 2.106 101 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 101 E C 0.499 177.080 176.600 -0.032 0.000 0.984 101 E CA 0.157 56.524 56.400 -0.054 0.000 0.806 101 E CB -0.237 29.448 29.700 -0.025 0.000 0.750 101 E HN 0.578 nan 8.360 nan 0.000 0.458 105 A N -0.278 122.550 122.820 0.012 0.000 2.206 105 A HA 0.453 4.773 4.320 -0.000 0.000 0.211 105 A C 1.908 179.506 177.584 0.025 0.000 1.158 105 A CA 1.649 53.698 52.037 0.020 0.000 0.761 105 A CB -0.542 18.473 19.000 0.025 0.000 0.801 105 A HN 2.283 nan 8.150 nan 0.000 0.473 106 G N -2.729 106.095 108.800 0.041 0.000 2.227 106 G HA2 0.231 4.191 3.960 -0.000 0.000 0.168 106 G HA3 0.231 4.191 3.960 -0.000 0.000 0.168 106 G C 0.372 175.347 174.900 0.124 0.000 1.006 106 G CA 0.025 45.168 45.100 0.073 0.000 0.684 106 G HN 1.344 nan 8.290 nan 0.000 0.489 107 A N 0.411 123.287 122.820 0.092 0.000 2.386 107 A HA 0.712 5.032 4.320 -0.000 0.000 0.248 107 A C 0.314 178.048 177.584 0.250 0.000 1.082 107 A CA 0.190 52.287 52.037 0.100 0.000 0.789 107 A CB 0.222 19.246 19.000 0.040 0.000 1.025 107 A HN 0.559 nan 8.150 nan 0.000 0.490 111 K N 2.476 122.822 120.400 -0.090 0.000 2.270 111 K HA 0.896 5.216 4.320 -0.000 0.000 0.255 111 K C -1.255 175.238 176.600 -0.179 0.000 0.936 111 K CA -0.814 55.417 56.287 -0.093 0.000 0.809 111 K CB 1.832 34.310 32.500 -0.036 0.000 1.131 111 K HN 1.087 nan 8.250 nan 0.000 0.427 112 L N -0.109 121.003 121.223 -0.185 0.000 2.371 112 L HA 0.629 4.969 4.340 -0.000 0.000 0.262 112 L C -1.073 175.751 176.870 -0.077 0.000 1.006 112 L CA -0.616 54.051 54.840 -0.288 0.000 0.818 112 L CB 1.878 43.749 42.059 -0.313 0.000 1.354 112 L HN 0.569 nan 8.230 nan 0.000 0.415 113 E N 0.562 120.795 120.200 0.056 0.000 2.183 113 E HA 0.804 5.154 4.350 -0.000 0.000 0.271 113 E C -0.350 176.285 176.600 0.059 0.000 0.919 113 E CA -0.760 55.657 56.400 0.028 0.000 0.781 113 E CB 1.958 31.645 29.700 -0.022 0.000 1.140 113 E HN 1.107 nan 8.360 nan 0.000 0.402 114 G N 0.979 109.785 108.800 0.010 0.000 2.337 114 G HA2 0.329 4.289 3.960 -0.000 0.000 0.310 114 G HA3 0.329 4.289 3.960 -0.000 0.000 0.310 114 G C -0.317 174.598 174.900 0.026 0.000 1.534 114 G CA -0.518 44.554 45.100 -0.045 0.000 0.982 114 G HN 0.610 nan 8.290 nan 0.000 0.672 115 G N -1.132 107.720 108.800 0.086 0.000 2.666 115 G HA2 0.530 4.490 3.960 -0.000 0.000 0.207 115 G HA3 0.530 4.490 3.960 -0.000 0.000 0.207 115 G C 1.521 176.393 174.900 -0.047 0.000 1.481 115 G CA 0.657 45.855 45.100 0.164 0.000 1.071 115 G HN 1.337 nan 8.290 nan 0.000 0.572 116 V N 1.009 120.943 119.914 0.034 0.000 2.453 116 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 116 V C 1.796 177.866 176.094 -0.040 0.000 1.068 116 V CA 1.745 64.006 62.300 -0.066 0.000 1.070 116 V CB -1.155 30.686 31.823 0.031 0.000 0.664 116 V HN 0.602 nan 8.190 nan 0.000 0.461 120 E N 0.556 120.739 120.200 -0.029 0.000 2.110 120 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 120 E C 1.641 178.289 176.600 0.079 0.000 0.988 120 E CA 1.780 58.196 56.400 0.027 0.000 0.804 120 E CB -0.011 29.698 29.700 0.015 0.000 0.745 120 E HN 0.545 nan 8.360 nan 0.000 0.458 121 T N -0.107 114.484 114.554 0.062 0.000 2.777 121 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 121 T C 1.822 176.633 174.700 0.184 0.000 1.040 121 T CA 1.559 63.732 62.100 0.122 0.000 1.141 121 T CB -0.363 68.559 68.868 0.090 0.000 0.868 121 T HN 0.215 nan 8.240 nan 0.000 0.444 122 T N 1.608 116.253 114.554 0.150 0.000 2.684 122 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 122 T C 1.919 176.705 174.700 0.144 0.000 1.036 122 T CA 1.558 63.753 62.100 0.158 0.000 1.148 122 T CB -0.266 68.746 68.868 0.240 0.000 0.863 122 T HN 0.546 nan 8.240 nan 0.000 0.436 123 E N -0.169 120.110 120.200 0.132 0.000 2.077 123 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 123 E C 1.952 178.634 176.600 0.137 0.000 0.989 123 E CA 0.932 57.398 56.400 0.110 0.000 0.800 123 E CB -0.257 29.497 29.700 0.090 0.000 0.746 123 E HN 0.471 nan 8.360 nan 0.000 0.452 124 F N 0.646 120.616 119.950 0.032 0.000 2.095 124 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 124 F C 1.852 177.685 175.800 0.054 0.000 1.104 124 F CA 1.202 59.216 58.000 0.024 0.000 1.232 124 F CB -0.169 38.852 39.000 0.034 0.000 0.987 124 F HN 0.088 nan 8.300 nan 0.000 0.475 125 L N 0.462 121.824 121.223 0.231 0.000 2.027 125 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 125 L C 2.289 179.209 176.870 0.084 0.000 1.074 125 L CA 1.694 56.653 54.840 0.199 0.000 0.745 125 L CB -1.964 40.224 42.059 0.215 0.000 0.898 125 L HN 0.277 nan 8.230 nan 0.000 0.433 129 G N 1.248 110.058 108.800 0.017 0.000 2.157 129 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.239 129 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.239 129 G C 0.062 174.985 174.900 0.039 0.000 0.982 129 G CA 0.024 45.140 45.100 0.027 0.000 0.650 129 G HN 0.209 nan 8.290 nan 0.000 0.527 130 I N 2.000 122.607 120.570 0.062 0.000 2.330 130 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 130 I C -2.190 173.949 176.117 0.037 0.000 1.025 130 I CA -2.238 59.091 61.300 0.049 0.000 1.197 130 I CB 1.649 39.689 38.000 0.068 0.000 1.358 130 I HN -0.153 nan 8.210 nan 0.000 0.467 131 P HA 0.109 nan 4.420 nan 0.000 0.268 131 P C -0.742 176.565 177.300 0.012 0.000 1.204 131 P CA -0.054 63.057 63.100 0.018 0.000 0.768 131 P CB 0.873 32.584 31.700 0.019 0.000 0.842 132 V N 3.414 123.333 119.914 0.008 0.000 2.555 132 V HA 0.305 4.425 4.120 -0.000 0.000 0.302 132 V C -0.154 175.919 176.094 -0.034 0.000 1.038 132 V CA -0.515 61.777 62.300 -0.012 0.000 0.887 132 V CB 2.062 33.887 31.823 0.003 0.000 0.991 132 V HN 0.673 nan 8.190 nan 0.000 0.434 133 C N 5.513 124.779 119.300 -0.057 0.000 2.251 133 C HA 0.819 5.279 4.460 -0.000 0.000 0.323 133 C C 0.706 175.626 174.990 -0.116 0.000 1.241 133 C CA -0.542 58.433 59.018 -0.072 0.000 1.601 133 C CB -0.550 27.154 27.740 -0.060 0.000 2.251 133 C HN 1.046 nan 8.230 nan 0.000 0.488 134 A N 5.241 127.953 122.820 -0.179 0.000 2.269 134 A HA 0.392 4.713 4.320 -0.000 0.000 0.302 134 A C -0.304 177.175 177.584 -0.175 0.000 1.266 134 A CA -0.128 51.699 52.037 -0.350 0.000 0.894 134 A CB -0.090 18.417 19.000 -0.821 0.000 1.147 134 A HN 1.032 nan 8.150 nan 0.000 0.537 135 H N 3.595 122.540 119.070 -0.208 0.000 2.640 135 H HA 0.574 5.130 4.556 0.000 0.000 0.297 135 H C -0.144 175.147 175.328 -0.061 0.000 1.073 135 H CA -0.658 55.329 56.048 -0.101 0.000 1.305 135 H CB 0.339 30.066 29.762 -0.057 0.000 1.404 135 H HN 0.735 nan 8.280 nan 0.000 0.459 136 I N 1.803 122.524 120.570 0.252 0.000 3.170 136 I HA 0.795 4.965 4.170 -0.000 0.000 0.312 136 I C 0.619 176.850 176.117 0.190 0.000 1.085 136 I CA -0.244 61.160 61.300 0.173 0.000 0.999 136 I CB 2.017 40.091 38.000 0.124 0.000 1.233 136 I HN 0.823 nan 8.210 nan 0.000 0.467 137 G N 2.235 111.107 108.800 0.121 0.000 2.662 137 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 137 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 137 G C -0.940 174.005 174.900 0.074 0.000 1.212 137 G CA -0.007 45.145 45.100 0.087 0.000 0.968 137 G HN 0.865 nan 8.290 nan 0.000 0.576 138 L N 2.742 124.006 121.223 0.068 0.000 2.315 138 L HA 0.635 4.975 4.340 -0.000 0.000 0.283 138 L C 1.086 177.973 176.870 0.028 0.000 1.089 138 L CA 0.730 55.595 54.840 0.041 0.000 0.833 138 L CB 0.522 42.596 42.059 0.024 0.000 1.170 138 L HN 1.103 nan 8.230 nan 0.000 0.442 139 T N 3.135 117.658 114.554 -0.051 0.000 2.821 139 T HA 0.433 4.783 4.350 -0.000 0.000 0.307 139 T C -1.873 172.773 174.700 -0.090 0.000 1.034 139 T CA -1.819 60.167 62.100 -0.190 0.000 0.953 139 T CB 1.152 69.917 68.868 -0.172 0.000 0.968 139 T HN 0.423 nan 8.240 nan 0.000 0.462 140 P HA -0.170 nan 4.420 nan 0.000 0.217 140 P C 1.520 178.775 177.300 -0.074 0.000 1.148 140 P CA 1.165 64.230 63.100 -0.058 0.000 0.834 140 P CB 0.098 31.791 31.700 -0.013 0.000 0.783 141 Q N -0.991 118.799 119.800 -0.017 0.000 2.364 141 Q HA -0.061 4.279 4.340 -0.000 0.000 0.207 141 Q C 1.421 177.407 176.000 -0.024 0.000 0.970 141 Q CA 1.443 57.255 55.803 0.015 0.000 0.888 141 Q CB -0.268 28.617 28.738 0.245 0.000 0.951 141 Q HN 0.343 nan 8.270 nan 0.000 0.469 142 S N -1.445 114.257 115.700 0.004 0.000 2.602 142 S HA 0.099 4.569 4.470 -0.000 0.000 0.240 142 S C 1.338 175.913 174.600 -0.041 0.000 0.992 142 S CA -0.305 57.911 58.200 0.026 0.000 0.971 142 S CB 0.621 63.866 63.200 0.076 0.000 0.855 142 S HN 0.150 nan 8.310 nan 0.000 0.481 143 V N 1.174 120.997 119.914 -0.152 0.000 2.453 143 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 143 V C 1.546 177.456 176.094 -0.306 0.000 1.068 143 V CA 1.985 64.122 62.300 -0.270 0.000 1.070 143 V CB -0.799 30.761 31.823 -0.439 0.000 0.664 143 V HN 0.688 nan 8.190 nan 0.000 0.461 144 F N 0.301 120.204 119.950 -0.078 0.000 2.456 144 F HA 0.329 4.856 4.527 0.000 0.000 0.298 144 F C 1.570 177.343 175.800 -0.045 0.000 1.104 144 F CA 0.359 58.319 58.000 -0.066 0.000 1.435 144 F CB -0.430 38.517 39.000 -0.089 0.000 1.078 144 F HN 0.231 nan 8.300 nan 0.000 0.546 157 K N 1.220 121.632 120.400 0.020 0.000 2.442 157 K HA 0.179 4.499 4.320 -0.000 0.000 0.198 157 K C 2.420 179.037 176.600 0.028 0.000 1.044 157 K CA 0.976 57.278 56.287 0.025 0.000 0.948 157 K CB 0.040 32.554 32.500 0.024 0.000 0.762 157 K HN 0.320 nan 8.250 nan 0.000 0.472 158 A N 0.881 123.715 122.820 0.023 0.000 1.935 158 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 158 A C 2.118 179.717 177.584 0.025 0.000 1.178 158 A CA 0.897 52.948 52.037 0.023 0.000 0.640 158 A CB -0.175 18.836 19.000 0.018 0.000 0.825 158 A HN 0.159 nan 8.150 nan 0.000 0.447 159 Q N 0.195 120.010 119.800 0.024 0.000 2.167 159 Q HA 0.047 4.387 4.340 -0.000 0.000 0.202 159 Q C 1.918 177.937 176.000 0.032 0.000 0.970 159 Q CA 1.820 57.638 55.803 0.025 0.000 0.855 159 Q CB -0.570 28.180 28.738 0.021 0.000 0.911 159 Q HN 0.531 nan 8.270 nan 0.000 0.438 160 A N 0.069 122.910 122.820 0.037 0.000 1.898 160 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 160 A C 1.984 179.602 177.584 0.057 0.000 1.181 160 A CA 1.375 53.441 52.037 0.048 0.000 0.620 160 A CB -0.786 18.245 19.000 0.052 0.000 0.819 160 A HN 0.464 nan 8.150 nan 0.000 0.442 161 L N -0.188 121.067 121.223 0.053 0.000 2.017 161 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 161 L C 2.302 179.205 176.870 0.055 0.000 1.073 161 L CA 1.636 56.511 54.840 0.059 0.000 0.745 161 L CB -0.434 41.653 42.059 0.047 0.000 0.894 161 L HN 0.403 nan 8.230 nan 0.000 0.432 162 L N -0.371 120.877 121.223 0.042 0.000 2.042 162 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 162 L C 2.335 179.229 176.870 0.039 0.000 1.076 162 L CA 1.277 56.139 54.840 0.036 0.000 0.749 162 L CB -0.822 41.253 42.059 0.027 0.000 0.893 162 L HN 0.390 nan 8.230 nan 0.000 0.432 163 N N -0.106 118.617 118.700 0.038 0.000 2.120 163 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 163 N C 1.453 176.984 175.510 0.035 0.000 1.024 163 N CA 1.307 54.377 53.050 0.032 0.000 0.852 163 N CB -0.398 38.109 38.487 0.033 0.000 1.003 163 N HN 0.304 nan 8.380 nan 0.000 0.424 164 D N 0.967 121.403 120.400 0.061 0.000 2.104 164 D HA -0.078 4.562 4.640 -0.000 0.000 0.194 164 D C 1.843 178.220 176.300 0.130 0.000 0.994 164 D CA 1.233 55.287 54.000 0.089 0.000 0.830 164 D CB -0.332 40.552 40.800 0.140 0.000 0.959 164 D HN 0.225 nan 8.370 nan 0.000 0.452 165 A N 1.178 124.066 122.820 0.113 0.000 1.877 165 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 165 A C 2.064 179.701 177.584 0.087 0.000 1.186 165 A CA 1.527 53.631 52.037 0.112 0.000 0.620 165 A CB -0.382 18.659 19.000 0.069 0.000 0.822 165 A HN 0.152 nan 8.150 nan 0.000 0.443 166 K N -0.311 120.119 120.400 0.050 0.000 2.097 166 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 166 K C 2.298 178.905 176.600 0.012 0.000 1.050 166 K CA 0.952 57.257 56.287 0.030 0.000 0.938 166 K CB -0.308 32.204 32.500 0.020 0.000 0.718 166 K HN 0.443 nan 8.250 nan 0.000 0.442 167 A N 1.567 124.374 122.820 -0.022 0.000 1.877 167 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 167 A C 1.882 179.390 177.584 -0.128 0.000 1.186 167 A CA 1.387 53.364 52.037 -0.100 0.000 0.620 167 A CB -0.668 18.224 19.000 -0.180 0.000 0.822 167 A HN 0.270 nan 8.150 nan 0.000 0.443 168 H N -0.996 118.075 119.070 0.002 0.000 2.395 168 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 168 H C 1.930 177.260 175.328 0.004 0.000 1.070 168 H CA 1.721 57.767 56.048 -0.002 0.000 1.356 168 H CB -0.258 29.500 29.762 -0.007 0.000 1.401 168 H HN 0.590 nan 8.280 nan 0.000 0.524 169 D N 0.676 121.147 120.400 0.119 0.000 2.097 169 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 169 D C 1.506 177.833 176.300 0.045 0.000 0.989 169 D CA 1.144 55.185 54.000 0.069 0.000 0.827 169 D CB -0.066 40.764 40.800 0.049 0.000 0.966 169 D HN 0.173 nan 8.370 nan 0.000 0.456 170 D N -0.336 120.081 120.400 0.030 0.000 2.218 170 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 170 D C 1.692 178.003 176.300 0.020 0.000 0.976 170 D CA 1.093 55.104 54.000 0.017 0.000 0.853 170 D CB -0.318 40.486 40.800 0.005 0.000 0.939 170 D HN 0.323 nan 8.370 nan 0.000 0.481 171 A N -0.308 122.528 122.820 0.026 0.000 2.206 171 A HA 0.369 4.689 4.320 -0.000 0.000 0.211 171 A C 1.727 179.341 177.584 0.050 0.000 1.158 171 A CA 1.158 53.216 52.037 0.036 0.000 0.761 171 A CB -0.077 18.946 19.000 0.038 0.000 0.801 171 A HN 0.260 nan 8.150 nan 0.000 0.473 172 G N -2.054 106.775 108.800 0.049 0.000 2.134 172 G HA2 0.174 4.134 3.960 -0.000 0.000 0.209 172 G HA3 0.174 4.134 3.960 -0.000 0.000 0.209 172 G C 0.334 175.261 174.900 0.046 0.000 0.993 172 G CA 0.093 45.217 45.100 0.040 0.000 0.669 172 G HN 1.519 nan 8.290 nan 0.000 0.519 173 A N 0.006 122.864 122.820 0.063 0.000 2.540 173 A HA 0.712 5.032 4.320 -0.000 0.000 0.239 173 A C 1.707 179.305 177.584 0.023 0.000 1.061 173 A CA 1.148 53.213 52.037 0.047 0.000 0.758 173 A CB 0.458 19.491 19.000 0.055 0.000 0.991 173 A HN 1.811 nan 8.150 nan 0.000 0.502 174 A N 2.460 125.286 122.820 0.010 0.000 1.930 174 A HA 0.399 4.719 4.320 -0.000 0.000 0.215 174 A C 0.759 178.341 177.584 -0.002 0.000 1.176 174 A CA 1.570 53.610 52.037 0.005 0.000 0.632 174 A CB -0.104 18.899 19.000 0.005 0.000 0.819 174 A HN 1.049 nan 8.150 nan 0.000 0.445 175 V N -1.016 118.890 119.914 -0.014 0.000 2.971 175 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 175 V C -1.162 174.909 176.094 -0.039 0.000 1.130 175 V CA -0.677 61.609 62.300 -0.024 0.000 0.964 175 V CB 2.064 33.868 31.823 -0.031 0.000 1.029 175 V HN -0.030 nan 8.190 nan 0.000 0.427 176 V N 4.216 124.108 119.914 -0.036 0.000 2.487 176 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 176 V C -0.267 175.792 176.094 -0.058 0.000 1.028 176 V CA -0.290 61.983 62.300 -0.046 0.000 0.860 176 V CB 1.646 33.463 31.823 -0.010 0.000 0.991 176 V HN 0.725 nan 8.190 nan 0.000 0.427 180 C N 2.529 121.689 119.300 -0.233 0.000 3.165 180 C HA -0.089 4.371 4.460 -0.000 0.000 0.279 180 C C 0.027 174.975 174.990 -0.070 0.000 1.188 180 C CA 0.452 59.361 59.018 -0.182 0.000 2.448 180 C CB -2.592 25.060 27.740 -0.147 0.000 1.516 180 C HN 0.413 nan 8.230 nan 0.000 0.491 181 V N 2.908 122.786 119.914 -0.060 0.000 2.789 181 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 181 V C 0.418 176.502 176.094 -0.017 0.000 1.073 181 V CA -0.833 61.453 62.300 -0.024 0.000 0.921 181 V CB 1.995 33.808 31.823 -0.018 0.000 1.009 181 V HN 0.476 nan 8.190 nan 0.000 0.426 182 L N 3.067 124.288 121.223 -0.003 0.000 2.601 182 L HA 0.054 4.394 4.340 -0.000 0.000 0.277 182 L C 1.862 178.729 176.870 -0.005 0.000 1.219 182 L CA 0.554 55.394 54.840 0.000 0.000 0.915 182 L CB 0.418 42.480 42.059 0.005 0.000 1.160 182 L HN 0.960 nan 8.230 nan 0.000 0.494 183 A N 3.325 126.141 122.820 -0.006 0.000 1.884 183 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 183 A C 2.393 179.972 177.584 -0.008 0.000 1.197 183 A CA 2.237 54.267 52.037 -0.011 0.000 0.637 183 A CB -0.836 18.157 19.000 -0.011 0.000 0.827 183 A HN 0.903 nan 8.150 nan 0.000 0.450 184 E N -0.391 119.807 120.200 -0.003 0.000 2.118 184 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 184 E C 2.042 178.642 176.600 -0.000 0.000 0.992 184 E CA 1.433 57.832 56.400 -0.001 0.000 0.804 184 E CB -0.796 28.905 29.700 0.001 0.000 0.741 184 E HN 0.647 nan 8.360 nan 0.000 0.458 185 L N -0.636 120.588 121.223 0.001 0.000 2.027 185 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 185 L C 2.986 179.858 176.870 0.002 0.000 1.074 185 L CA 1.382 56.225 54.840 0.004 0.000 0.745 185 L CB -0.406 41.657 42.059 0.007 0.000 0.898 185 L HN 0.447 nan 8.230 nan 0.000 0.433 186 A N -0.094 122.723 122.820 -0.004 0.000 1.940 186 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 186 A C 2.336 179.916 177.584 -0.007 0.000 1.176 186 A CA 2.134 54.166 52.037 -0.009 0.000 0.631 186 A CB -0.520 18.468 19.000 -0.020 0.000 0.814 186 A HN 0.458 nan 8.150 nan 0.000 0.446 187 K N -0.116 120.279 120.400 -0.007 0.000 2.026 187 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 187 K C 2.184 178.783 176.600 -0.002 0.000 1.048 187 K CA 1.783 58.066 56.287 -0.006 0.000 0.929 187 K CB -0.206 32.290 32.500 -0.006 0.000 0.713 187 K HN 0.446 nan 8.250 nan 0.000 0.439 188 K N 0.386 120.787 120.400 0.001 0.000 2.057 188 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 188 K C 1.895 178.499 176.600 0.006 0.000 1.049 188 K CA 1.448 57.738 56.287 0.004 0.000 0.931 188 K CB 0.006 32.510 32.500 0.006 0.000 0.714 188 K HN 0.015 nan 8.250 nan 0.000 0.440 189 V N 1.049 120.968 119.914 0.008 0.000 2.287 189 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 189 V C 2.198 178.297 176.094 0.008 0.000 1.053 189 V CA 2.368 64.674 62.300 0.011 0.000 1.027 189 V CB -0.711 31.120 31.823 0.014 0.000 0.646 189 V HN 0.483 nan 8.190 nan 0.000 0.447 190 T N -0.426 114.130 114.554 0.002 0.000 2.759 190 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 190 T C 1.709 176.409 174.700 0.001 0.000 1.042 190 T CA 1.695 63.795 62.100 -0.001 0.000 1.140 190 T CB -0.267 68.597 68.868 -0.006 0.000 0.864 190 T HN 0.602 nan 8.240 nan 0.000 0.455 191 E N -0.027 120.174 120.200 0.002 0.000 2.427 191 E HA -0.011 4.339 4.350 -0.000 0.000 0.196 191 E C 1.993 178.596 176.600 0.005 0.000 1.028 191 E CA 0.727 57.128 56.400 0.002 0.000 0.864 191 E CB 0.121 29.822 29.700 0.002 0.000 0.813 191 E HN 0.406 nan 8.360 nan 0.000 0.514 192 T N 0.408 114.966 114.554 0.007 0.000 2.988 192 T HA 0.009 4.359 4.350 -0.000 0.000 0.240 192 T C 1.013 175.720 174.700 0.012 0.000 1.014 192 T CA 0.397 62.503 62.100 0.010 0.000 1.155 192 T CB 0.071 68.946 68.868 0.012 0.000 0.872 192 T HN 0.070 nan 8.240 nan 0.000 0.440 193 V N 1.979 121.901 119.914 0.014 0.000 2.924 193 V HA 0.372 4.492 4.120 -0.000 0.000 0.305 193 V C 1.428 177.530 176.094 0.012 0.000 1.073 193 V CA -0.002 62.308 62.300 0.017 0.000 1.098 193 V CB 1.074 32.911 31.823 0.023 0.000 1.000 193 V HN 0.431 nan 8.190 nan 0.000 0.484 194 S N 1.509 117.217 115.700 0.013 0.000 2.446 194 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 194 S C 1.001 175.606 174.600 0.008 0.000 1.016 194 S CA 0.373 58.578 58.200 0.010 0.000 0.943 194 S CB -0.823 62.383 63.200 0.010 0.000 0.786 194 S HN 1.372 nan 8.310 nan 0.000 0.508 195 C N 1.261 120.567 119.300 0.011 0.000 2.500 195 C HA 0.738 5.198 4.460 -0.000 0.000 0.367 195 C C -2.751 172.240 174.990 0.001 0.000 1.283 195 C CA -2.530 56.492 59.018 0.007 0.000 2.456 195 C CB 0.095 27.841 27.740 0.010 0.000 2.457 195 C HN 0.183 nan 8.230 nan 0.000 0.632 196 P HA 0.318 nan 4.420 nan 0.000 0.272 196 P C -0.100 177.193 177.300 -0.013 0.000 1.223 196 P CA 0.487 63.582 63.100 -0.008 0.000 0.784 196 P CB 0.597 32.291 31.700 -0.010 0.000 0.923 197 T N -0.121 114.424 114.554 -0.016 0.000 2.885 197 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 197 T C -0.437 174.245 174.700 -0.029 0.000 1.019 197 T CA -0.690 61.396 62.100 -0.023 0.000 1.010 197 T CB 0.656 69.513 68.868 -0.019 0.000 1.022 197 T HN 0.052 nan 8.240 nan 0.000 0.466 198 I N 1.671 122.216 120.570 -0.043 0.000 2.509 198 I HA 0.693 4.863 4.170 -0.000 0.000 0.293 198 I C 0.599 176.680 176.117 -0.060 0.000 1.020 198 I CA -0.532 60.742 61.300 -0.044 0.000 1.088 198 I CB 1.548 39.519 38.000 -0.050 0.000 1.267 198 I HN 1.064 nan 8.210 nan 0.000 0.430 199 G N 5.332 114.105 108.800 -0.045 0.000 2.533 199 G HA2 0.796 4.756 3.960 -0.000 0.000 0.304 199 G HA3 0.796 4.756 3.960 -0.000 0.000 0.304 199 G C -1.626 173.244 174.900 -0.050 0.000 1.263 199 G CA -0.531 44.531 45.100 -0.064 0.000 0.964 199 G HN 0.532 nan 8.290 nan 0.000 0.479 200 I N 0.531 121.037 120.570 -0.107 0.000 2.529 200 I HA 0.507 4.677 4.170 -0.000 0.000 0.284 200 I C 0.711 176.631 176.117 -0.329 0.000 1.088 200 I CA 0.300 61.527 61.300 -0.122 0.000 1.062 200 I CB 1.238 39.173 38.000 -0.109 0.000 1.218 200 I HN 1.287 nan 8.210 nan 0.000 0.442 201 G N 4.873 113.511 108.800 -0.271 0.000 2.160 201 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 201 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 201 G C 0.426 175.225 174.900 -0.169 0.000 1.008 201 G CA 0.395 45.301 45.100 -0.324 0.000 0.724 201 G HN 1.264 nan 8.290 nan 0.000 0.514 202 A N -0.627 122.123 122.820 -0.116 0.000 2.589 202 A HA 0.776 5.096 4.320 -0.000 0.000 0.283 202 A C 1.660 179.211 177.584 -0.055 0.000 1.187 202 A CA 1.247 53.238 52.037 -0.077 0.000 0.957 202 A CB 0.038 18.992 19.000 -0.076 0.000 1.175 202 A HN 2.536 nan 8.150 nan 0.000 0.532 203 G N -1.641 107.125 108.800 -0.058 0.000 2.756 203 G HA2 0.261 4.221 3.960 -0.000 0.000 0.678 203 G HA3 0.261 4.221 3.960 -0.000 0.000 0.678 203 G C 0.666 175.520 174.900 -0.077 0.000 1.349 203 G CA -0.375 44.691 45.100 -0.057 0.000 0.847 203 G HN 1.482 nan 8.290 nan 0.000 0.548 204 A N -0.991 121.787 122.820 -0.070 0.000 2.275 204 A HA 0.367 4.687 4.320 -0.000 0.000 0.212 204 A C 1.546 179.105 177.584 -0.041 0.000 1.201 204 A CA 1.487 53.483 52.037 -0.068 0.000 0.843 204 A CB 0.039 19.001 19.000 -0.063 0.000 0.873 204 A HN 0.592 nan 8.150 nan 0.000 0.492 205 D N -0.221 120.159 120.400 -0.033 0.000 2.349 205 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 205 D C 0.288 176.575 176.300 -0.022 0.000 1.029 205 D CA 0.227 54.213 54.000 -0.023 0.000 0.879 205 D CB -0.151 40.639 40.800 -0.017 0.000 0.906 205 D HN 0.350 nan 8.370 nan 0.000 0.528 206 C N 0.961 120.245 119.300 -0.028 0.000 2.639 206 C HA 0.054 4.514 4.460 -0.000 0.000 0.360 206 C C 1.838 176.814 174.990 -0.022 0.000 1.351 206 C CA -0.659 58.344 59.018 -0.025 0.000 2.408 206 C CB 0.829 28.551 27.740 -0.031 0.000 2.517 206 C HN 0.302 nan 8.230 nan 0.000 0.696 207 D N 0.090 120.478 120.400 -0.020 0.000 2.363 207 D HA 0.206 4.846 4.640 -0.000 0.000 0.226 207 D C 0.738 177.026 176.300 -0.020 0.000 1.020 207 D CA 0.803 54.792 54.000 -0.018 0.000 0.892 207 D CB 0.138 40.929 40.800 -0.015 0.000 0.900 207 D HN 0.818 nan 8.370 nan 0.000 0.531 208 G N -0.577 108.211 108.800 -0.020 0.000 2.495 208 G HA2 0.391 4.351 3.960 -0.000 0.000 0.294 208 G HA3 0.391 4.351 3.960 -0.000 0.000 0.294 208 G C -1.646 173.254 174.900 0.000 0.000 1.397 208 G CA -0.625 44.465 45.100 -0.016 0.000 0.790 208 G HN -0.202 nan 8.290 nan 0.000 0.486 209 Q N -1.116 118.704 119.800 0.033 0.000 2.451 209 Q HA 0.766 5.106 4.340 -0.000 0.000 0.281 209 Q C -1.253 174.855 176.000 0.180 0.000 1.099 209 Q CA -0.944 54.924 55.803 0.109 0.000 0.806 209 Q CB 2.736 31.587 28.738 0.188 0.000 1.419 209 Q HN 0.913 nan 8.270 nan 0.000 0.427 210 V N 1.755 121.784 119.914 0.193 0.000 2.971 210 V HA 0.701 4.821 4.120 -0.000 0.000 0.309 210 V C -1.722 174.469 176.094 0.162 0.000 1.130 210 V CA -0.521 61.871 62.300 0.152 0.000 0.964 210 V CB 2.239 34.082 31.823 0.033 0.000 1.029 210 V HN 0.671 nan 8.190 nan 0.000 0.427 211 L N 4.878 126.128 121.223 0.045 0.000 2.465 211 L HA 0.626 4.966 4.340 -0.000 0.000 0.257 211 L C -0.425 176.421 176.870 -0.039 0.000 0.988 211 L CA -0.834 54.025 54.840 0.031 0.000 0.827 211 L CB 2.332 44.353 42.059 -0.063 0.000 1.397 211 L HN 0.466 nan 8.230 nan 0.000 0.410 218 G N 1.293 110.088 108.800 -0.008 0.000 2.249 218 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 218 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 218 G C 0.722 175.598 174.900 -0.039 0.000 1.036 218 G CA 0.507 45.613 45.100 0.010 0.000 0.824 218 G HN 0.250 nan 8.290 nan 0.000 0.504 219 I N -1.001 119.485 120.570 -0.141 0.000 2.546 219 I HA 0.128 4.298 4.170 -0.000 0.000 0.255 219 I C 1.451 177.366 176.117 -0.338 0.000 1.163 219 I CA 0.520 61.643 61.300 -0.295 0.000 1.457 219 I CB -0.912 36.804 38.000 -0.473 0.000 1.092 219 I HN 0.248 nan 8.210 nan 0.000 0.434 220 F N 3.076 123.042 119.950 0.027 0.000 2.379 220 F HA 0.378 4.905 4.527 -0.000 0.000 0.332 220 F C -1.358 174.445 175.800 0.005 0.000 1.096 220 F CA -2.133 55.877 58.000 0.016 0.000 1.105 220 F CB -0.164 38.842 39.000 0.010 0.000 1.189 220 F HN -0.086 nan 8.300 nan 0.000 0.515 221 P HA 0.413 nan 4.420 nan 0.000 0.274 221 P C 0.075 177.427 177.300 0.087 0.000 1.246 221 P CA 0.027 63.188 63.100 0.102 0.000 0.795 221 P CB 0.967 32.714 31.700 0.078 0.000 1.006 222 G N -1.033 107.798 108.800 0.051 0.000 2.725 222 G HA2 0.194 4.154 3.960 -0.000 0.000 0.220 222 G HA3 0.194 4.154 3.960 -0.000 0.000 0.220 222 G C -0.350 174.566 174.900 0.027 0.000 1.357 222 G CA -0.140 44.978 45.100 0.030 0.000 0.866 222 G HN 0.772 nan 8.290 nan 0.000 0.548 223 K N -0.184 120.221 120.400 0.008 0.000 2.205 223 K HA 0.837 5.157 4.320 -0.000 0.000 0.279 223 K C 1.257 177.848 176.600 -0.014 0.000 1.027 223 K CA 0.725 57.011 56.287 -0.001 0.000 0.932 223 K CB 0.377 32.870 32.500 -0.011 0.000 1.032 223 K HN 2.181 nan 8.250 nan 0.000 0.466 224 T N -0.715 113.832 114.554 -0.011 0.000 2.748 224 T HA 0.524 4.874 4.350 -0.000 0.000 0.304 224 T C 0.873 175.506 174.700 -0.111 0.000 1.041 224 T CA -0.111 61.966 62.100 -0.039 0.000 1.033 224 T CB 0.735 69.596 68.868 -0.011 0.000 0.995 224 T HN 1.266 nan 8.240 nan 0.000 0.536 225 A N 1.055 123.739 122.820 -0.227 0.000 2.475 225 A HA 0.507 4.827 4.320 -0.000 0.000 0.239 225 A C 1.915 179.281 177.584 -0.362 0.000 1.087 225 A CA 0.286 52.077 52.037 -0.411 0.000 0.779 225 A CB -0.851 17.631 19.000 -0.863 0.000 1.036 225 A HN 1.376 nan 8.150 nan 0.000 0.506 226 K N 0.620 120.838 120.400 -0.303 0.000 2.103 226 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 226 K C 1.146 177.786 176.600 0.066 0.000 1.048 226 K CA 2.212 58.450 56.287 -0.080 0.000 0.930 226 K CB -1.142 31.361 32.500 0.006 0.000 0.716 226 K HN 1.258 nan 8.250 nan 0.000 0.444 227 F N -0.775 119.288 119.950 0.187 0.000 2.773 227 F HA 0.458 4.985 4.527 -0.000 0.000 0.304 227 F C 0.206 176.174 175.800 0.280 0.000 1.129 227 F CA -1.101 57.037 58.000 0.231 0.000 1.378 227 F CB -0.559 38.520 39.000 0.132 0.000 1.095 227 F HN -0.153 nan 8.300 nan 0.000 0.565 228 V N 1.640 121.607 119.914 0.089 0.000 2.581 228 V HA 0.366 4.486 4.120 -0.000 0.000 0.303 228 V C -0.348 175.831 176.094 0.142 0.000 1.041 228 V CA -1.165 61.232 62.300 0.162 0.000 0.907 228 V CB 1.900 33.716 31.823 -0.012 0.000 0.994 228 V HN 0.236 nan 8.190 nan 0.000 0.442 229 K N 3.227 123.644 120.400 0.029 0.000 2.270 229 K HA 0.399 4.719 4.320 -0.000 0.000 0.255 229 K C -0.461 176.020 176.600 -0.199 0.000 0.936 229 K CA -0.719 55.477 56.287 -0.151 0.000 0.809 229 K CB 1.290 33.479 32.500 -0.518 0.000 1.131 229 K HN 0.675 nan 8.250 nan 0.000 0.427 230 N N 4.493 123.091 118.700 -0.171 0.000 2.402 230 N HA 0.116 4.856 4.740 -0.000 0.000 0.252 230 N C -1.138 174.261 175.510 -0.185 0.000 1.118 230 N CA -0.013 52.981 53.050 -0.094 0.000 0.945 230 N CB -0.075 38.390 38.487 -0.038 0.000 1.147 230 N HN 0.372 nan 8.380 nan 0.000 0.495 234 G N 2.126 110.910 108.800 -0.027 0.000 2.176 234 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 234 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 234 G C -0.650 173.999 174.900 -0.418 0.000 0.979 234 G CA 0.622 45.601 45.100 -0.202 0.000 0.641 234 G HN 0.727 nan 8.290 nan 0.000 0.530 235 H N -0.622 118.462 119.070 0.023 0.000 2.865 235 H HA 0.589 5.145 4.556 0.000 0.000 0.372 235 H C -0.210 175.130 175.328 0.019 0.000 1.173 235 H CA -0.302 55.762 56.048 0.027 0.000 1.147 235 H CB 1.712 31.500 29.762 0.044 0.000 1.805 235 H HN 0.140 nan 8.280 nan 0.000 0.553 236 D N 0.096 120.578 120.400 0.137 0.000 2.623 236 D HA 0.114 4.753 4.640 -0.000 0.000 0.252 236 D C -0.685 175.653 176.300 0.063 0.000 1.294 236 D CA -0.377 53.668 54.000 0.076 0.000 0.824 236 D CB 0.138 40.963 40.800 0.042 0.000 1.070 236 D HN 0.396 nan 8.370 nan 0.000 0.487 237 S N -1.658 114.088 115.700 0.077 0.000 2.535 237 S HA 0.293 4.763 4.470 -0.000 0.000 0.272 237 S C 0.624 175.242 174.600 0.030 0.000 1.149 237 S CA -0.622 57.604 58.200 0.042 0.000 0.888 237 S CB 1.510 64.729 63.200 0.031 0.000 1.110 237 S HN -0.188 nan 8.310 nan 0.000 0.463 238 V N 2.352 122.279 119.914 0.021 0.000 2.490 238 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 238 V C 2.640 178.725 176.094 -0.016 0.000 1.061 238 V CA 2.168 64.478 62.300 0.018 0.000 1.064 238 V CB -1.149 30.720 31.823 0.077 0.000 0.670 238 V HN 0.896 nan 8.190 nan 0.000 0.461 239 Q N 0.526 120.317 119.800 -0.015 0.000 2.061 239 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 239 Q C 2.364 178.337 176.000 -0.045 0.000 0.984 239 Q CA 2.206 57.992 55.803 -0.028 0.000 0.846 239 Q CB -0.698 28.028 28.738 -0.020 0.000 0.902 239 Q HN 0.655 nan 8.270 nan 0.000 0.421 240 A N 0.270 123.070 122.820 -0.033 0.000 1.930 240 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 240 A C 2.227 179.647 177.584 -0.274 0.000 1.175 240 A CA 1.443 53.450 52.037 -0.050 0.000 0.627 240 A CB -0.868 18.187 19.000 0.092 0.000 0.815 240 A HN 0.373 nan 8.150 nan 0.000 0.443 241 A N -0.433 122.214 122.820 -0.288 0.000 1.877 241 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 241 A C 2.203 179.631 177.584 -0.261 0.000 1.186 241 A CA 1.838 53.642 52.037 -0.389 0.000 0.620 241 A CB -0.911 18.006 19.000 -0.138 0.000 0.822 241 A HN 0.385 nan 8.150 nan 0.000 0.443 242 V N -0.168 119.640 119.914 -0.178 0.000 2.427 242 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 242 V C 2.585 178.603 176.094 -0.126 0.000 1.051 242 V CA 2.115 64.321 62.300 -0.158 0.000 1.048 242 V CB -0.815 30.946 31.823 -0.104 0.000 0.666 242 V HN 0.506 nan 8.190 nan 0.000 0.456 243 R N 0.057 120.490 120.500 -0.112 0.000 2.120 243 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 243 R C 2.390 178.638 176.300 -0.088 0.000 1.123 243 R CA 1.342 57.394 56.100 -0.079 0.000 0.975 243 R CB -0.478 29.794 30.300 -0.046 0.000 0.866 243 R HN 0.546 nan 8.270 nan 0.000 0.446 244 A N 0.247 122.996 122.820 -0.119 0.000 1.930 244 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 244 A C 1.924 179.438 177.584 -0.116 0.000 1.175 244 A CA 1.061 53.092 52.037 -0.010 0.000 0.627 244 A CB -0.630 18.405 19.000 0.058 0.000 0.815 244 A HN 0.453 nan 8.150 nan 0.000 0.443 245 Y N 0.807 120.717 120.300 -0.650 0.000 2.145 245 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 245 Y C 2.286 177.904 175.900 -0.469 0.000 1.145 245 Y CA 1.997 59.409 58.100 -1.146 0.000 1.148 245 Y CB -0.531 37.182 38.460 -1.245 0.000 0.981 245 Y HN 0.051 nan 8.280 nan 0.000 0.507 246 V N 0.781 120.476 119.914 -0.365 0.000 2.287 246 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 246 V C 2.727 178.682 176.094 -0.231 0.000 1.053 246 V CA 1.954 64.067 62.300 -0.311 0.000 1.027 246 V CB -1.700 30.046 31.823 -0.128 0.000 0.646 246 V HN 0.593 nan 8.190 nan 0.000 0.447 247 A N -0.390 122.347 122.820 -0.138 0.000 1.877 247 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 247 A C 2.186 179.748 177.584 -0.035 0.000 1.186 247 A CA 1.849 53.851 52.037 -0.058 0.000 0.620 247 A CB -0.467 18.532 19.000 -0.002 0.000 0.822 247 A HN 0.630 nan 8.150 nan 0.000 0.443 248 E N -0.364 119.827 120.200 -0.014 0.000 2.150 248 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 248 E C 1.990 178.617 176.600 0.044 0.000 0.985 248 E CA 1.119 57.573 56.400 0.091 0.000 0.814 248 E CB -0.249 29.623 29.700 0.287 0.000 0.752 248 E HN 0.415 nan 8.360 nan 0.000 0.466 249 V N 1.715 121.552 119.914 -0.129 0.000 2.307 249 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 249 V C 2.112 178.158 176.094 -0.080 0.000 1.045 249 V CA 1.761 63.981 62.300 -0.135 0.000 1.024 249 V CB -0.304 31.288 31.823 -0.386 0.000 0.651 249 V HN 0.176 nan 8.190 nan 0.000 0.449 250 K N 0.212 120.556 120.400 -0.093 0.000 2.148 250 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 250 K C 1.983 178.570 176.600 -0.023 0.000 1.050 250 K CA 1.280 57.534 56.287 -0.055 0.000 0.942 250 K CB -0.258 32.208 32.500 -0.057 0.000 0.724 250 K HN 0.466 nan 8.250 nan 0.000 0.446 251 A N 1.030 123.846 122.820 -0.006 0.000 2.251 251 A HA -0.004 4.316 4.320 -0.000 0.000 0.209 251 A C 0.221 177.820 177.584 0.025 0.000 1.187 251 A CA 0.305 52.351 52.037 0.015 0.000 0.823 251 A CB -0.149 18.869 19.000 0.031 0.000 0.846 251 A HN 0.278 nan 8.150 nan 0.000 0.486 252 K N -1.264 119.149 120.400 0.023 0.000 3.160 252 K HA -0.169 4.151 4.320 -0.000 0.000 0.280 252 K C 0.784 177.415 176.600 0.052 0.000 1.154 252 K CA 1.046 57.348 56.287 0.025 0.000 0.822 252 K CB -2.457 30.048 32.500 0.008 0.000 1.239 252 K HN 0.762 nan 8.250 nan 0.000 0.489 253 T N -2.169 112.445 114.554 0.099 0.000 3.065 253 T HA 0.180 4.530 4.350 -0.000 0.000 0.252 253 T C 0.165 175.002 174.700 0.228 0.000 1.099 253 T CA -0.008 62.175 62.100 0.138 0.000 1.063 253 T CB -0.003 68.951 68.868 0.144 0.000 0.948 253 T HN 0.267 nan 8.240 nan 0.000 0.506 254 F N 3.241 123.246 119.950 0.093 0.000 2.561 254 F HA 0.573 5.100 4.527 -0.000 0.000 0.313 254 F C -2.855 172.986 175.800 0.069 0.000 1.126 254 F CA -2.576 55.496 58.000 0.121 0.000 0.918 254 F CB 2.055 41.179 39.000 0.207 0.000 1.199 254 F HN -0.210 nan 8.300 nan 0.000 0.444 255 P HA 0.329 nan 4.420 nan 0.000 0.274 255 P C -1.173 176.031 177.300 -0.160 0.000 1.231 255 P CA -0.155 62.321 63.100 -1.041 0.000 0.790 255 P CB 1.457 32.699 31.700 -0.763 0.000 0.951 256 A N 1.996 124.964 122.820 0.247 0.000 2.247 256 A HA 0.578 4.898 4.320 -0.000 0.000 0.313 256 A C 1.655 179.270 177.584 0.051 0.000 1.109 256 A CA 0.020 52.160 52.037 0.170 0.000 0.890 256 A CB -0.098 19.028 19.000 0.210 0.000 1.239 256 A HN 0.487 nan 8.150 nan 0.000 0.506 257 A N -0.575 122.242 122.820 -0.005 0.000 2.024 257 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 257 A C 1.680 179.218 177.584 -0.076 0.000 1.164 257 A CA 1.954 53.973 52.037 -0.030 0.000 0.643 257 A CB -0.837 18.148 19.000 -0.024 0.000 0.806 257 A HN 0.910 nan 8.150 nan 0.000 0.451 258 E N -0.624 119.466 120.200 -0.184 0.000 2.347 258 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 258 E C 0.370 176.784 176.600 -0.310 0.000 1.008 258 E CA 0.567 56.800 56.400 -0.279 0.000 0.852 258 E CB -0.366 29.105 29.700 -0.381 0.000 0.783 258 E HN 0.832 nan 8.360 nan 0.000 0.505 259 H N 0.000 119.092 119.070 0.036 0.000 2.539 259 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 259 H CA 0.000 56.090 56.048 0.071 0.000 1.023 259 H CB 0.000 29.795 29.762 0.054 0.000 1.292 259 H HN 0.000 nan 8.280 nan 0.000 0.496