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 1sbz_1_D DATA FIRST_RESID 2 DATA SEQUENCE KLIVGXTGAT GAPLGVALLQ ALREXPNVET HLVXSKWAKT TIELETPYSA DATA SEQUENCE RDVAALADFS HNPADQAATI SSGSFRTDGX IVIPCSXKTL AGIRAGYADG DATA SEQUENCE LVGRAADVVL KEGRKLVLVP REXPLSTIHL ENXLALSRXG VAXVPPXPAF DATA SEQUENCE YNHPETVDDI VHHVVARVLD QFGLEHPYAR RWQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.584 176.600 -0.027 0.000 0.988 2 K CA 0.000 56.295 56.287 0.013 0.000 0.838 2 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 3 L N 4.346 125.569 121.223 0.001 0.000 2.346 3 L HA 0.594 4.937 4.340 0.005 0.000 0.276 3 L C -0.231 176.664 176.870 0.041 0.000 1.006 3 L CA -1.119 53.664 54.840 -0.095 0.000 0.817 3 L CB 1.595 43.498 42.059 -0.259 0.000 1.272 3 L HN 0.470 nan 8.230 nan 0.000 0.421 4 I N 3.136 123.716 120.570 0.017 0.000 2.365 4 I HA 0.291 4.464 4.170 0.005 0.000 0.291 4 I C -0.405 175.742 176.117 0.051 0.000 1.004 4 I CA -0.634 60.713 61.300 0.079 0.000 1.311 4 I CB 1.703 39.732 38.000 0.048 0.000 1.401 4 I HN 0.196 nan 8.210 nan 0.000 0.491 5 V N 5.740 125.703 119.914 0.082 0.000 2.349 5 V HA 0.498 4.621 4.120 0.005 0.000 0.284 5 V C 0.607 176.744 176.094 0.071 0.000 1.014 5 V CA -0.453 61.883 62.300 0.059 0.000 0.826 5 V CB 1.092 32.941 31.823 0.044 0.000 1.009 5 V HN 0.937 nan 8.190 nan 0.000 0.431 9 G N 0.910 109.791 108.800 0.136 0.000 3.375 9 G HA2 0.488 4.451 3.960 0.005 0.000 0.247 9 G HA3 0.488 4.451 3.960 0.005 0.000 0.247 9 G C 0.383 175.320 174.900 0.062 0.000 1.343 9 G CA 0.343 45.538 45.100 0.159 0.000 1.368 9 G HN 0.894 nan 8.290 nan 0.000 0.549 10 A N -0.064 122.777 122.820 0.036 0.000 2.304 10 A HA 0.689 5.012 4.320 0.005 0.000 0.301 10 A C 0.672 178.266 177.584 0.016 0.000 1.132 10 A CA -0.295 51.744 52.037 0.003 0.000 0.819 10 A CB 0.708 19.701 19.000 -0.013 0.000 1.094 10 A HN 0.266 nan 8.150 nan 0.000 0.492 11 T N 0.227 114.783 114.554 0.004 0.000 2.934 11 T HA 0.421 4.774 4.350 0.005 0.000 0.306 11 T C 1.116 175.822 174.700 0.010 0.000 1.042 11 T CA 1.565 63.673 62.100 0.013 0.000 1.145 11 T CB -0.009 68.862 68.868 0.006 0.000 0.982 11 T HN 2.252 nan 8.240 nan 0.000 0.544 12 G N 2.443 111.253 108.800 0.016 0.000 2.148 12 G HA2 0.051 4.014 3.960 0.005 0.000 0.120 12 G HA3 0.051 4.014 3.960 0.005 0.000 0.120 12 G C 0.905 175.814 174.900 0.016 0.000 1.034 12 G CA 0.209 45.315 45.100 0.010 0.000 0.710 12 G HN 1.131 nan 8.290 nan 0.000 0.495 13 A N 0.699 123.537 122.820 0.030 0.000 1.978 13 A HA 0.170 4.493 4.320 0.005 0.000 0.220 13 A C 0.576 178.179 177.584 0.031 0.000 1.170 13 A CA 2.359 54.419 52.037 0.037 0.000 0.636 13 A CB -0.901 18.133 19.000 0.056 0.000 0.810 13 A HN 0.416 nan 8.150 nan 0.000 0.448 14 P HA -0.150 nan 4.420 nan 0.000 0.217 14 P C 1.323 178.609 177.300 -0.024 0.000 1.148 14 P CA 0.848 63.961 63.100 0.020 0.000 0.828 14 P CB -0.152 31.555 31.700 0.012 0.000 0.783 15 L N -1.402 119.804 121.223 -0.028 0.000 2.046 15 L HA -0.099 4.244 4.340 0.005 0.000 0.208 15 L C 2.675 179.526 176.870 -0.031 0.000 1.077 15 L CA 1.936 56.749 54.840 -0.045 0.000 0.747 15 L CB -1.660 40.382 42.059 -0.029 0.000 0.896 15 L HN 0.064 nan 8.230 nan 0.000 0.432 16 G N -0.371 108.423 108.800 -0.011 0.000 2.404 16 G HA2 -0.174 3.789 3.960 0.005 0.000 0.215 16 G HA3 -0.174 3.789 3.960 0.005 0.000 0.215 16 G C 1.590 176.475 174.900 -0.023 0.000 1.174 16 G CA 0.887 45.984 45.100 -0.006 0.000 0.780 16 G HN 0.175 nan 8.290 nan 0.000 0.537 17 V N 1.697 121.590 119.914 -0.035 0.000 2.332 17 V HA -0.161 3.962 4.120 0.005 0.000 0.248 17 V C 3.327 179.376 176.094 -0.076 0.000 1.055 17 V CA 2.093 64.341 62.300 -0.086 0.000 1.038 17 V CB -0.966 30.797 31.823 -0.098 0.000 0.651 17 V HN 0.474 nan 8.190 nan 0.000 0.450 18 A N -0.285 122.502 122.820 -0.055 0.000 1.898 18 A HA -0.177 4.146 4.320 0.005 0.000 0.216 18 A C 2.237 179.834 177.584 0.021 0.000 1.181 18 A CA 2.037 54.045 52.037 -0.048 0.000 0.620 18 A CB -0.529 18.353 19.000 -0.196 0.000 0.819 18 A HN 0.518 nan 8.150 nan 0.000 0.442 19 L N -0.612 120.615 121.223 0.006 0.000 2.046 19 L HA -0.101 4.242 4.340 0.005 0.000 0.208 19 L C 2.315 179.208 176.870 0.040 0.000 1.077 19 L CA 1.381 56.247 54.840 0.044 0.000 0.747 19 L CB -0.203 41.871 42.059 0.025 0.000 0.896 19 L HN 0.395 nan 8.230 nan 0.000 0.432 20 L N -0.715 120.510 121.223 0.003 0.000 2.093 20 L HA -0.226 4.117 4.340 0.005 0.000 0.208 20 L C 2.672 179.533 176.870 -0.014 0.000 1.085 20 L CA 1.318 56.150 54.840 -0.015 0.000 0.755 20 L CB -0.453 41.579 42.059 -0.045 0.000 0.904 20 L HN 0.391 nan 8.230 nan 0.000 0.435 21 Q N -0.450 119.342 119.800 -0.012 0.000 2.050 21 Q HA -0.213 4.130 4.340 0.005 0.000 0.202 21 Q C 2.430 178.463 176.000 0.055 0.000 0.980 21 Q CA 1.783 57.591 55.803 0.008 0.000 0.840 21 Q CB -0.290 28.462 28.738 0.024 0.000 0.898 21 Q HN 0.563 nan 8.270 nan 0.000 0.424 22 A N 0.339 123.225 122.820 0.111 0.000 1.933 22 A HA -0.171 4.152 4.320 0.005 0.000 0.218 22 A C 1.935 179.560 177.584 0.067 0.000 1.175 22 A CA 1.114 53.227 52.037 0.127 0.000 0.628 22 A CB -0.425 18.738 19.000 0.272 0.000 0.814 22 A HN 0.241 nan 8.150 nan 0.000 0.444 23 L N -0.757 120.498 121.223 0.053 0.000 2.093 23 L HA -0.038 4.306 4.340 0.005 0.000 0.208 23 L C 2.433 179.306 176.870 0.006 0.000 1.085 23 L CA 1.697 56.550 54.840 0.022 0.000 0.755 23 L CB -0.877 41.187 42.059 0.008 0.000 0.904 23 L HN 0.322 nan 8.230 nan 0.000 0.435 24 R N 0.033 120.534 120.500 0.001 0.000 2.159 24 R HA -0.076 4.267 4.340 0.005 0.000 0.237 24 R C 0.893 177.189 176.300 -0.007 0.000 1.131 24 R CA 0.803 56.896 56.100 -0.012 0.000 0.982 24 R CB -0.211 30.076 30.300 -0.021 0.000 0.868 24 R HN 0.313 nan 8.270 nan 0.000 0.453 28 N N 1.265 119.968 118.700 0.004 0.000 2.571 28 N HA 0.018 4.761 4.740 0.005 0.000 0.189 28 N C 0.071 175.588 175.510 0.013 0.000 1.154 28 N CA 0.617 53.672 53.050 0.009 0.000 0.907 28 N CB 0.245 38.736 38.487 0.007 0.000 0.977 28 N HN 0.127 nan 8.380 nan 0.000 0.449 29 V N 0.945 120.866 119.914 0.011 0.000 2.378 29 V HA 0.213 4.336 4.120 0.005 0.000 0.288 29 V C -0.141 175.972 176.094 0.032 0.000 1.016 29 V CA -0.992 61.316 62.300 0.012 0.000 0.840 29 V CB 1.758 33.578 31.823 -0.006 0.000 0.994 29 V HN 0.162 nan 8.190 nan 0.000 0.431 30 E N 3.601 123.842 120.200 0.069 0.000 2.174 30 E HA 0.494 4.847 4.350 0.005 0.000 0.282 30 E C -0.345 176.350 176.600 0.158 0.000 0.992 30 E CA -0.451 56.026 56.400 0.128 0.000 0.803 30 E CB 1.260 31.091 29.700 0.218 0.000 1.090 30 E HN 0.797 nan 8.360 nan 0.000 0.396 31 T N 1.757 116.374 114.554 0.104 0.000 2.794 31 T HA 0.347 4.700 4.350 0.005 0.000 0.280 31 T C -0.400 174.364 174.700 0.107 0.000 0.987 31 T CA -0.856 61.312 62.100 0.113 0.000 0.993 31 T CB 0.977 69.870 68.868 0.041 0.000 0.939 31 T HN 0.436 nan 8.240 nan 0.000 0.449 32 H N 2.891 122.079 119.070 0.198 0.000 2.638 32 H HA 0.400 4.959 4.556 0.005 0.000 0.303 32 H C -0.803 174.651 175.328 0.210 0.000 1.034 32 H CA -0.767 55.450 56.048 0.282 0.000 1.225 32 H CB 1.737 31.676 29.762 0.294 0.000 1.394 32 H HN 0.450 nan 8.280 nan 0.000 0.477 33 L N 4.715 126.090 121.223 0.253 0.000 2.307 33 L HA 0.409 4.752 4.340 0.005 0.000 0.282 33 L C -0.772 176.212 176.870 0.190 0.000 1.051 33 L CA -0.246 54.691 54.840 0.161 0.000 0.804 33 L CB 1.066 43.169 42.059 0.072 0.000 1.197 33 L HN 0.284 nan 8.230 nan 0.000 0.431 37 K N 0.244 120.625 120.400 -0.032 0.000 2.044 37 K HA -0.108 4.215 4.320 0.005 0.000 0.210 37 K C 1.234 177.681 176.600 -0.254 0.000 1.049 37 K CA 2.148 58.320 56.287 -0.193 0.000 0.927 37 K CB -0.411 31.902 32.500 -0.312 0.000 0.713 37 K HN 0.788 nan 8.250 nan 0.000 0.443 38 W N 0.510 121.821 121.300 0.019 0.000 2.519 38 W HA 0.022 4.682 4.660 -0.001 0.000 0.266 38 W C 2.342 178.871 176.519 0.017 0.000 1.253 38 W CA 0.688 58.044 57.345 0.018 0.000 1.274 38 W CB -0.147 29.323 29.460 0.017 0.000 1.114 38 W HN 0.189 nan 8.180 nan 0.000 0.596 39 A N 0.866 123.799 122.820 0.187 0.000 1.902 39 A HA -0.215 4.108 4.320 0.005 0.000 0.217 39 A C 1.893 179.525 177.584 0.079 0.000 1.181 39 A CA 1.718 53.826 52.037 0.120 0.000 0.623 39 A CB -0.581 18.471 19.000 0.086 0.000 0.818 39 A HN 0.277 nan 8.150 nan 0.000 0.443 40 K N -0.774 119.647 120.400 0.035 0.000 2.032 40 K HA -0.126 4.197 4.320 0.005 0.000 0.209 40 K C 2.099 178.709 176.600 0.017 0.000 1.048 40 K CA 1.868 58.158 56.287 0.006 0.000 0.927 40 K CB -0.537 31.938 32.500 -0.041 0.000 0.712 40 K HN 0.477 nan 8.250 nan 0.000 0.441 41 T N 0.589 115.153 114.554 0.015 0.000 2.720 41 T HA -0.136 4.217 4.350 0.005 0.000 0.268 41 T C 1.981 176.748 174.700 0.112 0.000 1.037 41 T CA 1.816 63.954 62.100 0.062 0.000 1.144 41 T CB -0.344 68.601 68.868 0.129 0.000 0.864 41 T HN 0.270 nan 8.240 nan 0.000 0.444 42 T N 1.730 116.367 114.554 0.139 0.000 2.857 42 T HA 0.105 4.458 4.350 0.005 0.000 0.266 42 T C 1.987 176.737 174.700 0.084 0.000 1.048 42 T CA 0.653 62.822 62.100 0.116 0.000 1.139 42 T CB -0.352 68.589 68.868 0.121 0.000 0.874 42 T HN 0.291 nan 8.240 nan 0.000 0.455 43 I N 0.868 121.485 120.570 0.078 0.000 2.163 43 I HA -0.186 3.987 4.170 0.005 0.000 0.243 43 I C 2.603 178.767 176.117 0.079 0.000 1.085 43 I CA 1.484 62.831 61.300 0.079 0.000 1.347 43 I CB -0.262 37.781 38.000 0.072 0.000 1.044 43 I HN 0.288 nan 8.210 nan 0.000 0.408 44 E N 0.286 120.524 120.200 0.062 0.000 2.072 44 E HA -0.249 4.104 4.350 0.005 0.000 0.191 44 E C 2.068 178.692 176.600 0.040 0.000 0.985 44 E CA 1.111 57.539 56.400 0.047 0.000 0.801 44 E CB -0.093 29.627 29.700 0.032 0.000 0.750 44 E HN 0.304 nan 8.360 nan 0.000 0.452 45 L N 1.172 122.425 121.223 0.050 0.000 2.027 45 L HA -0.151 4.192 4.340 0.005 0.000 0.206 45 L C 1.548 178.439 176.870 0.035 0.000 1.074 45 L CA 1.872 56.738 54.840 0.044 0.000 0.745 45 L CB 0.030 42.124 42.059 0.058 0.000 0.898 45 L HN 0.009 nan 8.230 nan 0.000 0.433 46 E N -1.196 119.030 120.200 0.044 0.000 2.452 46 E HA 0.082 4.436 4.350 0.005 0.000 0.197 46 E C 0.277 176.900 176.600 0.037 0.000 1.022 46 E CA 0.605 57.028 56.400 0.038 0.000 0.890 46 E CB 0.250 29.976 29.700 0.043 0.000 0.918 46 E HN 0.602 nan 8.360 nan 0.000 0.496 47 T N -1.995 112.588 114.554 0.049 0.000 2.916 47 T HA 0.287 4.640 4.350 0.005 0.000 0.292 47 T C -2.386 172.291 174.700 -0.038 0.000 1.055 47 T CA -2.025 60.104 62.100 0.049 0.000 1.009 47 T CB 2.214 71.208 68.868 0.210 0.000 1.118 47 T HN -0.294 nan 8.240 nan 0.000 0.497 48 P HA 0.139 nan 4.420 nan 0.000 0.245 48 P C -0.432 176.683 177.300 -0.310 0.000 1.212 48 P CA 0.057 62.990 63.100 -0.279 0.000 0.774 48 P CB -0.283 31.187 31.700 -0.384 0.000 0.999 49 Y N 0.719 121.020 120.300 0.002 0.000 2.335 49 Y HA 0.279 4.834 4.550 0.007 0.000 0.323 49 Y C 1.778 177.677 175.900 -0.001 0.000 1.224 49 Y CA -0.634 57.465 58.100 -0.000 0.000 1.241 49 Y CB 0.691 39.151 38.460 0.000 0.000 1.235 49 Y HN -0.120 nan 8.280 nan 0.000 0.492 50 S N 0.638 116.434 115.700 0.161 0.000 2.707 50 S HA 0.556 5.029 4.470 0.005 0.000 0.276 50 S C 1.121 175.768 174.600 0.078 0.000 1.179 50 S CA -0.319 57.933 58.200 0.086 0.000 0.992 50 S CB 1.299 64.529 63.200 0.050 0.000 1.030 50 S HN 0.848 nan 8.310 nan 0.000 0.554 51 A N 1.049 123.893 122.820 0.039 0.000 1.933 51 A HA -0.028 4.295 4.320 0.005 0.000 0.218 51 A C 2.305 179.894 177.584 0.007 0.000 1.175 51 A CA 1.410 53.459 52.037 0.020 0.000 0.628 51 A CB -0.817 18.185 19.000 0.003 0.000 0.814 51 A HN 0.853 nan 8.150 nan 0.000 0.444 52 R N 0.047 120.551 120.500 0.007 0.000 2.092 52 R HA -0.072 4.271 4.340 0.005 0.000 0.231 52 R C 1.667 177.964 176.300 -0.004 0.000 1.119 52 R CA 1.434 57.531 56.100 -0.004 0.000 0.970 52 R CB -0.352 29.945 30.300 -0.004 0.000 0.864 52 R HN 0.486 nan 8.270 nan 0.000 0.440 53 D N -0.303 120.112 120.400 0.025 0.000 2.123 53 D HA -0.147 4.496 4.640 0.005 0.000 0.196 53 D C 1.809 178.080 176.300 -0.049 0.000 0.992 53 D CA 1.307 55.326 54.000 0.031 0.000 0.833 53 D CB -0.144 40.749 40.800 0.156 0.000 0.954 53 D HN 0.032 nan 8.370 nan 0.000 0.455 54 V N 1.302 121.184 119.914 -0.053 0.000 2.379 54 V HA -0.178 3.945 4.120 0.005 0.000 0.245 54 V C 2.542 178.592 176.094 -0.074 0.000 1.044 54 V CA 1.556 63.795 62.300 -0.101 0.000 1.036 54 V CB -0.757 31.028 31.823 -0.063 0.000 0.664 54 V HN 0.167 nan 8.190 nan 0.000 0.453 55 A N 0.307 123.099 122.820 -0.048 0.000 1.948 55 A HA -0.190 4.133 4.320 0.005 0.000 0.220 55 A C 2.336 179.877 177.584 -0.071 0.000 1.177 55 A CA 2.167 54.173 52.037 -0.050 0.000 0.636 55 A CB -0.747 18.228 19.000 -0.043 0.000 0.815 55 A HN 0.608 nan 8.150 nan 0.000 0.449 56 A N -1.304 121.475 122.820 -0.070 0.000 2.172 56 A HA 0.153 4.476 4.320 0.005 0.000 0.216 56 A C 1.737 179.268 177.584 -0.088 0.000 1.154 56 A CA 1.125 53.115 52.037 -0.078 0.000 0.701 56 A CB -0.325 18.641 19.000 -0.058 0.000 0.789 56 A HN 0.367 nan 8.150 nan 0.000 0.465 57 L N -1.113 120.053 121.223 -0.094 0.000 2.395 57 L HA 0.194 4.537 4.340 0.005 0.000 0.218 57 L C 1.381 178.202 176.870 -0.081 0.000 1.130 57 L CA 0.731 55.515 54.840 -0.095 0.000 0.826 57 L CB -1.177 40.811 42.059 -0.118 0.000 0.941 57 L HN 0.378 nan 8.230 nan 0.000 0.451 58 A N -1.460 121.309 122.820 -0.085 0.000 2.294 58 A HA 0.368 4.691 4.320 0.005 0.000 0.330 58 A C 0.838 178.331 177.584 -0.152 0.000 1.133 58 A CA -0.534 51.454 52.037 -0.082 0.000 0.836 58 A CB 0.575 19.548 19.000 -0.044 0.000 1.190 58 A HN 0.152 nan 8.150 nan 0.000 0.492 59 D N -0.123 120.169 120.400 -0.179 0.000 2.149 59 D HA 0.050 4.693 4.640 0.005 0.000 0.201 59 D C -0.445 175.414 176.300 -0.735 0.000 0.972 59 D CA 1.783 55.547 54.000 -0.394 0.000 0.835 59 D CB 0.014 40.645 40.800 -0.282 0.000 0.966 59 D HN 0.456 nan 8.370 nan 0.000 0.476 60 F N -0.681 119.095 119.950 -0.290 0.000 2.576 60 F HA 0.364 4.894 4.527 0.005 0.000 0.313 60 F C 0.022 175.643 175.800 -0.298 0.000 1.078 60 F CA -0.974 56.821 58.000 -0.341 0.000 0.921 60 F CB 2.279 41.008 39.000 -0.452 0.000 1.232 60 F HN -0.433 nan 8.300 nan 0.000 0.459 61 S N 1.424 117.007 115.700 -0.195 0.000 2.614 61 S HA 0.511 4.984 4.470 0.005 0.000 0.288 61 S C -1.537 172.897 174.600 -0.277 0.000 1.137 61 S CA -0.562 57.550 58.200 -0.147 0.000 0.992 61 S CB 0.448 63.601 63.200 -0.077 0.000 1.026 61 S HN 0.650 nan 8.310 nan 0.000 0.486 62 H N 2.942 122.053 119.070 0.069 0.000 2.573 62 H HA 0.344 4.903 4.556 0.005 0.000 0.351 62 H C -0.097 175.243 175.328 0.020 0.000 1.163 62 H CA -0.826 55.247 56.048 0.043 0.000 1.205 62 H CB 1.232 31.016 29.762 0.036 0.000 1.605 62 H HN 0.598 nan 8.280 nan 0.000 0.525 63 N N 3.050 121.823 118.700 0.121 0.000 2.497 63 N HA -0.002 4.741 4.740 0.005 0.000 0.268 63 N C -1.644 173.899 175.510 0.056 0.000 1.171 63 N CA -1.239 51.848 53.050 0.061 0.000 0.948 63 N CB 1.337 39.844 38.487 0.033 0.000 1.069 63 N HN 0.364 nan 8.380 nan 0.000 0.460 64 P HA -0.061 nan 4.420 nan 0.000 0.225 64 P C 0.371 177.678 177.300 0.013 0.000 1.148 64 P CA 0.789 63.907 63.100 0.029 0.000 0.779 64 P CB 0.239 31.955 31.700 0.027 0.000 0.780 65 A N -0.593 122.232 122.820 0.007 0.000 2.308 65 A HA 0.052 4.375 4.320 0.005 0.000 0.217 65 A C 0.958 178.537 177.584 -0.008 0.000 1.216 65 A CA 0.098 52.133 52.037 -0.003 0.000 0.864 65 A CB -0.644 18.354 19.000 -0.004 0.000 0.902 65 A HN -0.005 nan 8.150 nan 0.000 0.499 66 D N 0.729 121.129 120.400 0.000 0.000 2.470 66 D HA 0.138 4.781 4.640 0.005 0.000 0.226 66 D C 0.772 177.056 176.300 -0.027 0.000 1.196 66 D CA -0.090 53.908 54.000 -0.004 0.000 0.979 66 D CB 0.413 41.226 40.800 0.022 0.000 1.059 66 D HN 0.166 nan 8.370 nan 0.000 0.515 67 Q N 1.903 121.682 119.800 -0.036 0.000 2.515 67 Q HA 0.037 4.380 4.340 0.005 0.000 0.212 67 Q C 0.920 176.885 176.000 -0.058 0.000 0.970 67 Q CA 0.307 56.079 55.803 -0.052 0.000 0.941 67 Q CB 0.427 29.135 28.738 -0.051 0.000 0.998 67 Q HN 0.546 nan 8.270 nan 0.000 0.518 68 A N -0.121 122.668 122.820 -0.052 0.000 2.430 68 A HA 0.505 4.828 4.320 0.005 0.000 0.243 68 A C 0.905 178.442 177.584 -0.079 0.000 1.254 68 A CA 0.131 52.133 52.037 -0.058 0.000 0.914 68 A CB 0.184 19.161 19.000 -0.039 0.000 0.998 68 A HN 0.208 nan 8.150 nan 0.000 0.515 69 A N 0.047 122.811 122.820 -0.093 0.000 2.448 69 A HA 0.393 4.716 4.320 0.005 0.000 0.239 69 A C 1.788 179.204 177.584 -0.280 0.000 1.080 69 A CA 0.563 52.517 52.037 -0.140 0.000 0.779 69 A CB -0.181 18.719 19.000 -0.166 0.000 1.026 69 A HN 0.828 nan 8.150 nan 0.000 0.499 70 T N 0.106 114.412 114.554 -0.414 0.000 2.665 70 T HA -0.269 4.084 4.350 0.005 0.000 0.268 70 T C 1.498 175.792 174.700 -0.676 0.000 1.035 70 T CA 2.032 63.703 62.100 -0.714 0.000 1.151 70 T CB -0.993 67.115 68.868 -1.267 0.000 0.862 70 T HN 0.919 nan 8.240 nan 0.000 0.438 71 I N 0.081 120.270 120.570 -0.636 0.000 3.334 71 I HA 0.170 4.343 4.170 0.005 0.000 0.282 71 I C 2.348 178.353 176.117 -0.186 0.000 1.313 71 I CA 0.954 62.060 61.300 -0.323 0.000 1.396 71 I CB -0.466 37.311 38.000 -0.371 0.000 1.054 71 I HN 0.201 nan 8.210 nan 0.000 0.495 72 S N 0.217 115.796 115.700 -0.202 0.000 2.527 72 S HA 0.060 4.533 4.470 0.005 0.000 0.222 72 S C 1.072 175.625 174.600 -0.077 0.000 0.985 72 S CA 0.101 58.228 58.200 -0.121 0.000 0.921 72 S CB -0.177 62.952 63.200 -0.118 0.000 0.772 72 S HN 0.586 nan 8.310 nan 0.000 0.529 73 S N -0.346 115.312 115.700 -0.071 0.000 2.462 73 S HA 0.590 5.063 4.470 0.005 0.000 0.294 73 S C 1.239 175.857 174.600 0.029 0.000 1.144 73 S CA -0.273 57.915 58.200 -0.019 0.000 1.088 73 S CB 1.198 64.388 63.200 -0.018 0.000 1.009 73 S HN 0.409 nan 8.310 nan 0.000 0.484 74 G N 2.532 111.341 108.800 0.015 0.000 2.408 74 G HA2 -0.168 3.795 3.960 0.005 0.000 0.217 74 G HA3 -0.168 3.795 3.960 0.005 0.000 0.217 74 G C 1.569 176.482 174.900 0.021 0.000 1.150 74 G CA 0.962 46.071 45.100 0.014 0.000 0.776 74 G HN 0.924 nan 8.290 nan 0.000 0.542 75 S N -0.175 115.544 115.700 0.031 0.000 2.442 75 S HA 0.045 4.518 4.470 0.005 0.000 0.236 75 S C 0.984 175.612 174.600 0.048 0.000 1.007 75 S CA -0.074 58.142 58.200 0.028 0.000 0.965 75 S CB -0.337 62.880 63.200 0.028 0.000 0.773 75 S HN 0.202 nan 8.310 nan 0.000 0.504 76 F N 4.555 124.458 119.950 -0.078 0.000 2.468 76 F HA 0.353 4.883 4.527 0.005 0.000 0.356 76 F C 0.733 176.466 175.800 -0.110 0.000 1.167 76 F CA -1.254 56.684 58.000 -0.103 0.000 1.135 76 F CB 0.223 39.138 39.000 -0.141 0.000 1.197 76 F HN 0.016 nan 8.300 nan 0.000 0.569 77 R N 4.694 124.886 120.500 -0.514 0.000 2.489 77 R HA 0.231 4.574 4.340 0.005 0.000 0.287 77 R C -0.338 175.653 176.300 -0.514 0.000 1.053 77 R CA 0.574 56.438 56.100 -0.394 0.000 1.036 77 R CB 0.392 30.528 30.300 -0.273 0.000 0.966 77 R HN 0.825 nan 8.270 nan 0.000 0.432 78 T N -0.341 114.048 114.554 -0.275 0.000 2.887 78 T HA 0.268 4.621 4.350 0.005 0.000 0.292 78 T C -0.023 174.626 174.700 -0.085 0.000 1.087 78 T CA -0.912 61.070 62.100 -0.196 0.000 1.009 78 T CB 1.695 70.480 68.868 -0.140 0.000 1.203 78 T HN 0.496 nan 8.240 nan 0.000 0.518 79 D N -0.283 120.091 120.400 -0.043 0.000 2.339 79 D HA 0.492 5.135 4.640 0.005 0.000 0.217 79 D C 0.942 177.336 176.300 0.158 0.000 1.050 79 D CA 0.866 54.891 54.000 0.042 0.000 0.856 79 D CB 0.350 41.177 40.800 0.045 0.000 0.922 79 D HN 1.044 nan 8.370 nan 0.000 0.518 83 V N 6.511 126.471 119.914 0.077 0.000 2.357 83 V HA 0.584 4.708 4.120 0.005 0.000 0.284 83 V C -0.328 175.795 176.094 0.048 0.000 1.018 83 V CA -0.462 61.872 62.300 0.057 0.000 0.841 83 V CB 1.813 33.667 31.823 0.051 0.000 0.991 83 V HN 0.560 nan 8.190 nan 0.000 0.437 84 I N 7.795 128.390 120.570 0.042 0.000 2.563 84 I HA 0.524 4.697 4.170 0.005 0.000 0.285 84 I C -2.516 173.616 176.117 0.026 0.000 1.123 84 I CA -1.876 59.443 61.300 0.031 0.000 1.059 84 I CB 3.005 41.023 38.000 0.031 0.000 1.229 84 I HN 0.470 nan 8.210 nan 0.000 0.442 85 P HA 0.142 nan 4.420 nan 0.000 0.276 85 P C -1.027 176.285 177.300 0.021 0.000 1.261 85 P CA -0.406 62.704 63.100 0.017 0.000 0.800 85 P CB 1.378 33.084 31.700 0.010 0.000 1.066 86 C N 1.972 121.280 119.300 0.013 0.000 2.281 86 C HA 0.494 4.957 4.460 0.005 0.000 0.325 86 C C 1.144 176.130 174.990 -0.008 0.000 1.282 86 C CA -0.063 58.962 59.018 0.013 0.000 1.640 86 C CB -0.816 26.934 27.740 0.016 0.000 2.288 86 C HN 0.734 nan 8.230 nan 0.000 0.507 90 T N 2.807 117.388 114.554 0.045 0.000 2.777 90 T HA -0.017 4.336 4.350 0.005 0.000 0.266 90 T C 1.472 176.201 174.700 0.049 0.000 1.040 90 T CA 1.379 63.512 62.100 0.055 0.000 1.141 90 T CB -0.265 68.634 68.868 0.051 0.000 0.868 90 T HN 0.241 nan 8.240 nan 0.000 0.444 91 L N 1.572 122.816 121.223 0.035 0.000 2.013 91 L HA -0.137 4.206 4.340 0.005 0.000 0.212 91 L C 2.639 179.539 176.870 0.049 0.000 1.073 91 L CA 2.505 57.366 54.840 0.035 0.000 0.753 91 L CB -1.492 40.579 42.059 0.019 0.000 0.890 91 L HN 0.283 nan 8.230 nan 0.000 0.432 92 A N -0.370 122.484 122.820 0.057 0.000 1.933 92 A HA -0.100 4.223 4.320 0.005 0.000 0.218 92 A C 2.373 180.001 177.584 0.072 0.000 1.175 92 A CA 1.557 53.631 52.037 0.062 0.000 0.628 92 A CB -1.251 17.787 19.000 0.063 0.000 0.814 92 A HN 0.538 nan 8.150 nan 0.000 0.444 93 G N 0.097 108.951 108.800 0.090 0.000 2.421 93 G HA2 -0.184 3.779 3.960 0.005 0.000 0.216 93 G HA3 -0.184 3.779 3.960 0.005 0.000 0.216 93 G C 1.521 176.485 174.900 0.107 0.000 1.171 93 G CA 1.147 46.326 45.100 0.132 0.000 0.775 93 G HN 0.481 nan 8.290 nan 0.000 0.543 94 I N 0.039 120.653 120.570 0.073 0.000 2.226 94 I HA -0.132 4.042 4.170 0.005 0.000 0.245 94 I C 2.870 179.018 176.117 0.053 0.000 1.100 94 I CA 0.920 62.253 61.300 0.056 0.000 1.374 94 I CB -0.235 37.791 38.000 0.044 0.000 1.057 94 I HN 0.050 nan 8.210 nan 0.000 0.413 95 R N 1.631 122.162 120.500 0.051 0.000 2.081 95 R HA -0.150 4.193 4.340 0.005 0.000 0.235 95 R C 2.164 178.493 176.300 0.047 0.000 1.131 95 R CA 1.960 58.086 56.100 0.043 0.000 0.960 95 R CB -0.394 29.930 30.300 0.040 0.000 0.856 95 R HN 0.379 nan 8.270 nan 0.000 0.436 96 A N -0.631 122.226 122.820 0.062 0.000 2.066 96 A HA 0.112 4.435 4.320 0.005 0.000 0.218 96 A C 1.482 179.119 177.584 0.089 0.000 1.157 96 A CA 1.312 53.389 52.037 0.067 0.000 0.670 96 A CB -0.342 18.699 19.000 0.068 0.000 0.804 96 A HN 0.577 nan 8.150 nan 0.000 0.453 97 G N -2.662 106.195 108.800 0.094 0.000 2.136 97 G HA2 -0.316 3.647 3.960 0.005 0.000 0.242 97 G HA3 -0.316 3.647 3.960 0.005 0.000 0.242 97 G C 0.092 175.062 174.900 0.117 0.000 0.989 97 G CA 0.324 45.474 45.100 0.083 0.000 0.682 97 G HN 0.800 nan 8.290 nan 0.000 0.522 98 Y N 1.402 121.710 120.300 0.013 0.000 2.603 98 Y HA 0.500 5.052 4.550 0.004 0.000 0.341 98 Y C 1.229 177.139 175.900 0.015 0.000 1.272 98 Y CA -0.728 57.381 58.100 0.014 0.000 1.891 98 Y CB -0.352 38.118 38.460 0.016 0.000 1.910 98 Y HN 0.529 nan 8.280 nan 0.000 0.432 99 A N 3.120 125.821 122.820 -0.199 0.000 3.048 99 A HA 0.046 4.369 4.320 0.005 0.000 0.264 99 A C 1.386 178.799 177.584 -0.285 0.000 1.796 99 A CA 0.243 52.175 52.037 -0.175 0.000 1.445 99 A CB -0.683 18.259 19.000 -0.097 0.000 1.074 99 A HN 0.753 nan 8.150 nan 0.000 0.621 100 D N 1.072 121.240 120.400 -0.387 0.000 2.234 100 D HA 0.134 4.777 4.640 0.005 0.000 0.205 100 D C 1.069 177.278 176.300 -0.151 0.000 0.962 100 D CA 1.649 55.425 54.000 -0.372 0.000 0.855 100 D CB 0.229 40.797 40.800 -0.388 0.000 0.951 100 D HN 0.516 nan 8.370 nan 0.000 0.500 101 G N -0.928 107.818 108.800 -0.090 0.000 3.140 101 G HA2 0.348 4.311 3.960 0.005 0.000 0.271 101 G HA3 0.348 4.311 3.960 0.005 0.000 0.271 101 G C 0.017 174.895 174.900 -0.038 0.000 1.370 101 G CA -0.451 44.624 45.100 -0.042 0.000 1.014 101 G HN 0.137 nan 8.290 nan 0.000 0.541 102 L N 0.078 121.289 121.223 -0.020 0.000 2.217 102 L HA 0.093 4.436 4.340 0.005 0.000 0.211 102 L C 2.703 179.565 176.870 -0.013 0.000 1.107 102 L CA 1.410 56.235 54.840 -0.025 0.000 0.783 102 L CB -0.230 41.818 42.059 -0.018 0.000 0.919 102 L HN 0.267 nan 8.230 nan 0.000 0.442 103 V N -0.146 119.774 119.914 0.009 0.000 2.295 103 V HA -0.196 3.927 4.120 0.005 0.000 0.246 103 V C 2.556 178.657 176.094 0.012 0.000 1.049 103 V CA 1.849 64.162 62.300 0.021 0.000 1.024 103 V CB -1.528 30.319 31.823 0.040 0.000 0.648 103 V HN 0.591 nan 8.190 nan 0.000 0.447 104 G N -0.161 108.642 108.800 0.005 0.000 2.402 104 G HA2 -0.283 3.680 3.960 0.005 0.000 0.216 104 G HA3 -0.283 3.680 3.960 0.005 0.000 0.216 104 G C 1.666 176.556 174.900 -0.017 0.000 1.162 104 G CA 0.934 46.034 45.100 0.000 0.000 0.777 104 G HN 0.422 nan 8.290 nan 0.000 0.539 105 R N 1.243 121.721 120.500 -0.036 0.000 2.073 105 R HA 0.123 4.466 4.340 0.005 0.000 0.234 105 R C 2.739 179.019 176.300 -0.035 0.000 1.134 105 R CA 1.937 58.011 56.100 -0.044 0.000 0.952 105 R CB -1.037 29.227 30.300 -0.059 0.000 0.850 105 R HN 0.210 nan 8.270 nan 0.000 0.433 106 A N 0.296 123.095 122.820 -0.037 0.000 1.940 106 A HA -0.078 4.245 4.320 0.005 0.000 0.219 106 A C 2.379 179.957 177.584 -0.009 0.000 1.176 106 A CA 1.956 53.973 52.037 -0.034 0.000 0.631 106 A CB -1.066 17.909 19.000 -0.042 0.000 0.814 106 A HN 0.531 nan 8.150 nan 0.000 0.446 107 A N -0.316 122.506 122.820 0.003 0.000 1.873 107 A HA -0.143 4.180 4.320 0.005 0.000 0.215 107 A C 1.850 179.442 177.584 0.013 0.000 1.186 107 A CA 1.993 54.041 52.037 0.017 0.000 0.616 107 A CB -0.688 18.327 19.000 0.025 0.000 0.823 107 A HN 0.506 nan 8.150 nan 0.000 0.442 108 D N -0.604 119.799 120.400 0.005 0.000 2.123 108 D HA -0.128 4.515 4.640 0.005 0.000 0.196 108 D C 1.830 178.131 176.300 0.000 0.000 0.992 108 D CA 1.508 55.510 54.000 0.003 0.000 0.833 108 D CB -0.053 40.745 40.800 -0.005 0.000 0.954 108 D HN 0.129 nan 8.370 nan 0.000 0.455 109 V N -0.387 119.524 119.914 -0.006 0.000 2.295 109 V HA -0.216 3.907 4.120 0.005 0.000 0.246 109 V C 2.591 178.686 176.094 0.001 0.000 1.049 109 V CA 1.208 63.504 62.300 -0.007 0.000 1.024 109 V CB -0.419 31.395 31.823 -0.015 0.000 0.648 109 V HN 0.142 nan 8.190 nan 0.000 0.447 110 V N -0.104 119.813 119.914 0.006 0.000 2.278 110 V HA -0.325 3.798 4.120 0.005 0.000 0.251 110 V C 2.308 178.411 176.094 0.016 0.000 1.062 110 V CA 2.383 64.692 62.300 0.016 0.000 1.038 110 V CB -0.528 31.314 31.823 0.032 0.000 0.646 110 V HN 0.459 nan 8.190 nan 0.000 0.447 111 L N 0.137 121.369 121.223 0.015 0.000 2.056 111 L HA -0.204 4.139 4.340 0.005 0.000 0.207 111 L C 2.631 179.506 176.870 0.007 0.000 1.078 111 L CA 2.196 57.044 54.840 0.012 0.000 0.749 111 L CB -0.730 41.337 42.059 0.014 0.000 0.901 111 L HN 0.479 nan 8.230 nan 0.000 0.433 112 K N -0.490 119.913 120.400 0.005 0.000 2.211 112 K HA -0.135 4.188 4.320 0.005 0.000 0.203 112 K C 1.433 178.033 176.600 0.001 0.000 1.050 112 K CA 1.095 57.384 56.287 0.002 0.000 0.945 112 K CB -0.075 32.425 32.500 0.001 0.000 0.732 112 K HN 0.179 nan 8.250 nan 0.000 0.451 113 E N 0.452 120.653 120.200 0.001 0.000 2.489 113 E HA 0.026 4.379 4.350 0.005 0.000 0.193 113 E C 0.881 177.481 176.600 -0.001 0.000 1.057 113 E CA 0.766 57.164 56.400 -0.002 0.000 0.866 113 E CB 0.493 30.190 29.700 -0.005 0.000 0.916 113 E HN 0.645 nan 8.360 nan 0.000 0.500 114 G N 2.224 111.025 108.800 0.002 0.000 2.147 114 G HA2 -0.331 3.632 3.960 0.005 0.000 0.244 114 G HA3 -0.331 3.632 3.960 0.005 0.000 0.244 114 G C 0.209 175.113 174.900 0.007 0.000 1.005 114 G CA 0.348 45.449 45.100 0.002 0.000 0.713 114 G HN 0.207 nan 8.290 nan 0.000 0.515 115 R N -0.436 120.073 120.500 0.015 0.000 2.549 115 R HA 0.555 4.898 4.340 0.005 0.000 0.267 115 R C 0.509 176.836 176.300 0.045 0.000 1.045 115 R CA -0.651 55.469 56.100 0.034 0.000 1.115 115 R CB 0.806 31.128 30.300 0.038 0.000 1.121 115 R HN 0.193 nan 8.270 nan 0.000 0.543 116 K N 1.697 122.143 120.400 0.076 0.000 2.339 116 K HA 0.135 4.458 4.320 0.005 0.000 0.286 116 K C -1.064 175.599 176.600 0.105 0.000 1.050 116 K CA -0.296 56.013 56.287 0.036 0.000 0.956 116 K CB 0.449 32.898 32.500 -0.084 0.000 0.990 116 K HN 0.241 nan 8.250 nan 0.000 0.475 117 L N 5.934 127.188 121.223 0.050 0.000 2.287 117 L HA 0.409 4.752 4.340 0.005 0.000 0.287 117 L C -1.511 175.388 176.870 0.049 0.000 1.022 117 L CA -0.489 54.398 54.840 0.079 0.000 0.814 117 L CB 1.732 43.822 42.059 0.052 0.000 1.217 117 L HN 0.449 nan 8.230 nan 0.000 0.420 118 V N 6.393 126.369 119.914 0.105 0.000 2.378 118 V HA 0.466 4.589 4.120 0.005 0.000 0.288 118 V C -0.454 175.688 176.094 0.079 0.000 1.016 118 V CA -0.631 61.713 62.300 0.072 0.000 0.840 118 V CB 1.468 33.360 31.823 0.114 0.000 0.994 118 V HN 0.479 nan 8.190 nan 0.000 0.431 119 L N 5.340 126.590 121.223 0.045 0.000 2.325 119 L HA 0.585 4.928 4.340 0.005 0.000 0.278 119 L C 0.099 176.987 176.870 0.030 0.000 1.023 119 L CA -0.290 54.573 54.840 0.039 0.000 0.811 119 L CB 2.030 44.105 42.059 0.028 0.000 1.249 119 L HN 0.408 nan 8.230 nan 0.000 0.431 120 V N 4.805 124.736 119.914 0.027 0.000 2.225 120 V HA 0.278 4.401 4.120 0.005 0.000 0.264 120 V C -2.165 173.933 176.094 0.005 0.000 1.067 120 V CA -1.332 60.978 62.300 0.017 0.000 0.903 120 V CB 0.752 32.586 31.823 0.019 0.000 1.136 120 V HN 0.624 nan 8.190 nan 0.000 0.456 121 P HA 0.250 nan 4.420 nan 0.000 0.276 121 P C -0.519 176.764 177.300 -0.028 0.000 1.235 121 P CA -0.259 62.830 63.100 -0.019 0.000 0.772 121 P CB 1.246 32.935 31.700 -0.018 0.000 0.871 122 R N 2.926 123.398 120.500 -0.045 0.000 2.502 122 R HA 0.511 4.854 4.340 0.005 0.000 0.298 122 R C -0.872 175.380 176.300 -0.081 0.000 1.018 122 R CA -0.307 55.766 56.100 -0.046 0.000 0.899 122 R CB 1.340 31.625 30.300 -0.026 0.000 1.181 122 R HN 0.574 nan 8.270 nan 0.000 0.444 126 L N 0.859 122.159 121.223 0.128 0.000 2.312 126 L HA 0.646 4.989 4.340 0.005 0.000 0.281 126 L C 0.882 177.842 176.870 0.151 0.000 1.070 126 L CA -0.309 54.681 54.840 0.249 0.000 0.805 126 L CB 1.411 43.560 42.059 0.149 0.000 1.174 126 L HN 0.633 nan 8.230 nan 0.000 0.434 127 S N 0.499 116.232 115.700 0.056 0.000 2.758 127 S HA 0.289 4.762 4.470 0.005 0.000 0.292 127 S C 0.970 175.483 174.600 -0.145 0.000 1.131 127 S CA -0.478 57.615 58.200 -0.177 0.000 0.997 127 S CB 1.492 64.443 63.200 -0.415 0.000 1.111 127 S HN 0.593 nan 8.310 nan 0.000 0.552 128 T N 1.229 115.708 114.554 -0.125 0.000 2.759 128 T HA -0.050 4.303 4.350 0.005 0.000 0.269 128 T C 1.692 176.343 174.700 -0.082 0.000 1.042 128 T CA 1.754 63.808 62.100 -0.077 0.000 1.140 128 T CB -0.659 68.171 68.868 -0.062 0.000 0.864 128 T HN 0.537 nan 8.240 nan 0.000 0.455 129 I N 0.387 120.866 120.570 -0.152 0.000 2.202 129 I HA -0.190 3.984 4.170 0.005 0.000 0.242 129 I C 2.361 178.469 176.117 -0.015 0.000 1.091 129 I CA 1.535 62.772 61.300 -0.104 0.000 1.368 129 I CB -0.531 37.386 38.000 -0.137 0.000 1.058 129 I HN 0.411 nan 8.210 nan 0.000 0.410 130 H N 0.693 119.761 119.070 -0.004 0.000 2.319 130 H HA -0.187 4.372 4.556 0.005 0.000 0.297 130 H C 2.351 177.680 175.328 0.001 0.000 1.097 130 H CA 1.346 57.394 56.048 -0.001 0.000 1.285 130 H CB -0.197 29.564 29.762 -0.002 0.000 1.368 130 H HN 0.242 nan 8.280 nan 0.000 0.495 131 L N 0.566 121.856 121.223 0.112 0.000 2.093 131 L HA -0.159 4.184 4.340 0.005 0.000 0.208 131 L C 2.425 179.317 176.870 0.038 0.000 1.085 131 L CA 1.150 56.027 54.840 0.061 0.000 0.755 131 L CB -0.295 41.786 42.059 0.037 0.000 0.904 131 L HN 0.349 nan 8.230 nan 0.000 0.435 132 E N 0.279 120.495 120.200 0.025 0.000 2.051 132 E HA -0.137 4.216 4.350 0.005 0.000 0.192 132 E C 0.704 177.319 176.600 0.025 0.000 0.991 132 E CA 0.675 57.085 56.400 0.016 0.000 0.799 132 E CB -0.071 29.632 29.700 0.005 0.000 0.748 132 E HN 0.575 nan 8.360 nan 0.000 0.449 136 A N 0.723 123.552 122.820 0.014 0.000 1.892 136 A HA -0.126 4.197 4.320 0.005 0.000 0.218 136 A C 2.029 179.621 177.584 0.013 0.000 1.188 136 A CA 2.475 54.520 52.037 0.013 0.000 0.631 136 A CB -0.841 18.168 19.000 0.016 0.000 0.822 136 A HN 0.466 nan 8.150 nan 0.000 0.447 137 L N -1.174 120.058 121.223 0.015 0.000 2.109 137 L HA -0.107 4.236 4.340 0.005 0.000 0.207 137 L C 2.886 179.761 176.870 0.008 0.000 1.086 137 L CA 1.225 56.074 54.840 0.014 0.000 0.760 137 L CB -0.427 41.644 42.059 0.019 0.000 0.910 137 L HN 0.482 nan 8.230 nan 0.000 0.437 138 S N -0.350 115.354 115.700 0.007 0.000 2.365 138 S HA -0.136 4.337 4.470 0.005 0.000 0.225 138 S C 1.386 175.985 174.600 -0.001 0.000 1.039 138 S CA 0.931 59.132 58.200 0.001 0.000 1.033 138 S CB -0.023 63.179 63.200 0.002 0.000 0.887 138 S HN 0.234 nan 8.310 nan 0.000 0.447 142 V N 2.458 122.365 119.914 -0.012 0.000 2.485 142 V HA 0.533 4.656 4.120 0.005 0.000 0.287 142 V C 1.203 177.287 176.094 -0.017 0.000 1.022 142 V CA 0.291 62.586 62.300 -0.010 0.000 1.067 142 V CB 0.519 32.346 31.823 0.005 0.000 0.967 142 V HN 0.559 nan 8.190 nan 0.000 0.479 146 P HA 0.334 nan 4.420 nan 0.000 0.269 146 P C -2.256 175.049 177.300 0.008 0.000 1.209 146 P CA -0.443 62.661 63.100 0.006 0.000 0.776 146 P CB 0.591 32.296 31.700 0.008 0.000 0.876 150 A N 0.935 123.488 122.820 -0.443 0.000 2.317 150 A HA 0.748 5.071 4.320 0.005 0.000 0.327 150 A C -0.407 176.737 177.584 -0.734 0.000 1.178 150 A CA -0.525 51.241 52.037 -0.452 0.000 0.817 150 A CB 0.393 18.984 19.000 -0.681 0.000 1.189 150 A HN 0.413 nan 8.150 nan 0.000 0.489 151 F N 0.206 119.985 119.950 -0.285 0.000 2.706 151 F HA 0.103 4.633 4.527 0.004 0.000 0.313 151 F C 1.448 177.066 175.800 -0.303 0.000 1.096 151 F CA 0.099 57.956 58.000 -0.239 0.000 1.219 151 F CB -0.078 38.858 39.000 -0.106 0.000 1.051 151 F HN 0.816 nan 8.300 nan 0.000 0.568 152 Y N 0.073 120.322 120.300 -0.085 0.000 2.439 152 Y HA -0.018 4.536 4.550 0.006 0.000 0.292 152 Y C 1.353 177.106 175.900 -0.245 0.000 1.130 152 Y CA 0.916 58.938 58.100 -0.130 0.000 1.254 152 Y CB -1.092 37.362 38.460 -0.011 0.000 1.000 152 Y HN 0.055 nan 8.280 nan 0.000 0.554 153 N N -0.398 117.990 118.700 -0.519 0.000 2.268 153 N HA -0.037 4.706 4.740 0.005 0.000 0.204 153 N C -0.949 174.487 175.510 -0.124 0.000 1.124 153 N CA 0.151 53.057 53.050 -0.241 0.000 0.838 153 N CB -1.325 36.969 38.487 -0.322 0.000 0.994 153 N HN 0.554 nan 8.380 nan 0.000 0.489 154 H N -0.573 118.476 119.070 -0.035 0.000 2.680 154 H HA -0.099 4.460 4.556 0.005 0.000 0.328 154 H C -2.116 173.190 175.328 -0.037 0.000 1.139 154 H CA 0.243 56.294 56.048 0.006 0.000 1.124 154 H CB -1.600 28.188 29.762 0.044 0.000 1.584 154 H HN 0.467 nan 8.280 nan 0.000 0.410 155 P HA 0.027 nan 4.420 nan 0.000 0.272 155 P C 0.505 177.808 177.300 0.005 0.000 1.223 155 P CA 0.038 63.096 63.100 -0.070 0.000 0.784 155 P CB 1.437 33.008 31.700 -0.216 0.000 0.923 156 E N -0.320 119.884 120.200 0.006 0.000 2.406 156 E HA 0.057 4.410 4.350 0.005 0.000 0.204 156 E C 0.710 177.320 176.600 0.016 0.000 0.820 156 E CA 0.811 57.226 56.400 0.026 0.000 1.136 156 E CB 0.356 30.073 29.700 0.028 0.000 1.129 156 E HN 0.639 nan 8.360 nan 0.000 0.530 157 T N -2.111 112.446 114.554 0.005 0.000 2.940 157 T HA 0.384 4.737 4.350 0.005 0.000 0.288 157 T C 1.409 176.107 174.700 -0.004 0.000 1.045 157 T CA -0.633 61.472 62.100 0.007 0.000 1.018 157 T CB 1.789 70.666 68.868 0.015 0.000 1.151 157 T HN -0.240 nan 8.240 nan 0.000 0.529 158 V N 1.094 121.009 119.914 0.001 0.000 2.343 158 V HA -0.143 3.980 4.120 0.005 0.000 0.247 158 V C 2.422 178.516 176.094 -0.001 0.000 1.051 158 V CA 2.163 64.459 62.300 -0.008 0.000 1.036 158 V CB -0.930 30.892 31.823 -0.002 0.000 0.654 158 V HN 0.885 nan 8.190 nan 0.000 0.451 159 D N 0.090 120.509 120.400 0.033 0.000 2.133 159 D HA -0.189 4.454 4.640 0.005 0.000 0.195 159 D C 1.941 178.339 176.300 0.164 0.000 0.997 159 D CA 1.499 55.561 54.000 0.104 0.000 0.840 159 D CB -0.413 40.473 40.800 0.145 0.000 0.947 159 D HN 0.415 nan 8.370 nan 0.000 0.452 160 D N -0.001 120.448 120.400 0.082 0.000 2.116 160 D HA -0.135 4.508 4.640 0.005 0.000 0.193 160 D C 2.294 178.605 176.300 0.018 0.000 0.998 160 D CA 0.621 54.651 54.000 0.050 0.000 0.836 160 D CB -0.277 40.514 40.800 -0.016 0.000 0.951 160 D HN 0.300 nan 8.370 nan 0.000 0.449 161 I N 0.273 120.816 120.570 -0.045 0.000 2.202 161 I HA -0.202 3.971 4.170 0.005 0.000 0.242 161 I C 2.473 178.568 176.117 -0.037 0.000 1.091 161 I CA 0.433 61.682 61.300 -0.086 0.000 1.368 161 I CB -0.127 37.790 38.000 -0.138 0.000 1.058 161 I HN -0.123 nan 8.210 nan 0.000 0.410 162 V N 0.584 120.463 119.914 -0.059 0.000 2.287 162 V HA -0.330 3.793 4.120 0.005 0.000 0.248 162 V C 2.490 178.479 176.094 -0.176 0.000 1.053 162 V CA 1.940 64.161 62.300 -0.132 0.000 1.027 162 V CB -0.950 30.753 31.823 -0.199 0.000 0.646 162 V HN 0.448 nan 8.190 nan 0.000 0.447 163 H N -1.354 117.694 119.070 -0.035 0.000 2.423 163 H HA -0.145 4.414 4.556 0.005 0.000 0.297 163 H C 2.348 177.577 175.328 -0.165 0.000 1.075 163 H CA 1.970 57.963 56.048 -0.092 0.000 1.342 163 H CB -0.134 29.638 29.762 0.017 0.000 1.395 163 H HN 0.604 nan 8.280 nan 0.000 0.530 164 H N 0.584 119.629 119.070 -0.041 0.000 2.357 164 H HA -0.060 4.499 4.556 0.005 0.000 0.301 164 H C 2.265 177.539 175.328 -0.089 0.000 1.082 164 H CA 1.416 57.421 56.048 -0.072 0.000 1.342 164 H CB -0.027 29.676 29.762 -0.098 0.000 1.389 164 H HN -0.040 nan 8.280 nan 0.000 0.511 165 V N -0.351 119.533 119.914 -0.050 0.000 2.261 165 V HA -0.262 3.861 4.120 0.005 0.000 0.246 165 V C 2.545 178.562 176.094 -0.127 0.000 1.047 165 V CA 1.631 63.883 62.300 -0.081 0.000 1.015 165 V CB -0.679 31.119 31.823 -0.042 0.000 0.642 165 V HN 0.324 nan 8.190 nan 0.000 0.446 166 V N 0.314 120.136 119.914 -0.154 0.000 2.282 166 V HA -0.321 3.802 4.120 0.005 0.000 0.249 166 V C 2.737 178.725 176.094 -0.176 0.000 1.057 166 V CA 2.233 64.443 62.300 -0.150 0.000 1.032 166 V CB -1.223 30.498 31.823 -0.170 0.000 0.645 166 V HN 0.581 nan 8.190 nan 0.000 0.447 167 A N -0.169 122.447 122.820 -0.340 0.000 1.908 167 A HA -0.234 4.089 4.320 0.005 0.000 0.218 167 A C 2.334 179.850 177.584 -0.112 0.000 1.181 167 A CA 1.773 53.681 52.037 -0.215 0.000 0.627 167 A CB -0.459 18.407 19.000 -0.222 0.000 0.818 167 A HN 0.477 nan 8.150 nan 0.000 0.445 168 R N -0.662 119.728 120.500 -0.183 0.000 2.153 168 R HA 0.001 4.344 4.340 0.005 0.000 0.218 168 R C 2.037 178.310 176.300 -0.044 0.000 1.072 168 R CA 1.185 57.210 56.100 -0.125 0.000 0.990 168 R CB -0.752 29.442 30.300 -0.177 0.000 0.889 168 R HN 0.461 nan 8.270 nan 0.000 0.452 169 V N 1.389 121.287 119.914 -0.026 0.000 2.307 169 V HA -0.208 3.915 4.120 0.005 0.000 0.245 169 V C 2.319 178.475 176.094 0.102 0.000 1.045 169 V CA 1.339 63.660 62.300 0.035 0.000 1.024 169 V CB -0.431 31.418 31.823 0.043 0.000 0.651 169 V HN 0.102 nan 8.190 nan 0.000 0.449 170 L N 0.180 121.467 121.223 0.106 0.000 2.079 170 L HA -0.188 4.155 4.340 0.005 0.000 0.210 170 L C 2.160 179.123 176.870 0.154 0.000 1.081 170 L CA 1.751 56.693 54.840 0.171 0.000 0.752 170 L CB -1.375 40.776 42.059 0.154 0.000 0.896 170 L HN 0.343 nan 8.230 nan 0.000 0.433 171 D N -0.773 119.673 120.400 0.077 0.000 2.203 171 D HA -0.212 4.431 4.640 0.005 0.000 0.199 171 D C 2.151 178.459 176.300 0.013 0.000 0.997 171 D CA 0.791 54.818 54.000 0.044 0.000 0.863 171 D CB 0.009 40.817 40.800 0.013 0.000 0.928 171 D HN 0.369 nan 8.370 nan 0.000 0.458 172 Q N -1.003 118.786 119.800 -0.019 0.000 2.291 172 Q HA -0.078 4.265 4.340 0.005 0.000 0.206 172 Q C 1.083 176.858 176.000 -0.375 0.000 0.976 172 Q CA 0.699 56.384 55.803 -0.197 0.000 0.875 172 Q CB -0.133 28.450 28.738 -0.259 0.000 0.927 172 Q HN 0.435 nan 8.270 nan 0.000 0.450 173 F N -0.854 119.105 119.950 0.014 0.000 2.708 173 F HA 0.313 4.843 4.527 0.005 0.000 0.300 173 F C 1.221 177.030 175.800 0.016 0.000 1.118 173 F CA 0.031 58.041 58.000 0.015 0.000 1.307 173 F CB 0.677 39.690 39.000 0.020 0.000 0.986 173 F HN 0.056 nan 8.300 nan 0.000 0.522 174 G N 1.454 110.324 108.800 0.117 0.000 2.258 174 G HA2 -0.317 3.646 3.960 0.005 0.000 0.274 174 G HA3 -0.317 3.646 3.960 0.005 0.000 0.274 174 G C 0.009 174.965 174.900 0.094 0.000 1.021 174 G CA 0.047 45.197 45.100 0.083 0.000 0.798 174 G HN 0.341 nan 8.290 nan 0.000 0.507 175 L N -0.725 120.572 121.223 0.123 0.000 2.325 175 L HA 0.611 4.954 4.340 0.005 0.000 0.279 175 L C 0.369 177.293 176.870 0.090 0.000 1.054 175 L CA -0.800 54.102 54.840 0.102 0.000 0.804 175 L CB 1.541 43.672 42.059 0.119 0.000 1.200 175 L HN 0.074 nan 8.230 nan 0.000 0.436 176 E N 1.685 121.923 120.200 0.064 0.000 2.055 176 E HA 0.146 4.499 4.350 0.005 0.000 0.274 176 E C -0.662 175.972 176.600 0.057 0.000 0.949 176 E CA -0.320 56.113 56.400 0.056 0.000 0.775 176 E CB 0.461 30.171 29.700 0.018 0.000 1.097 176 E HN 0.290 nan 8.360 nan 0.000 0.404 177 H N 5.659 124.736 119.070 0.012 0.000 2.899 177 H HA 0.068 4.627 4.556 0.005 0.000 0.303 177 H C -1.649 173.634 175.328 -0.074 0.000 1.042 177 H CA -1.568 54.491 56.048 0.018 0.000 1.479 177 H CB 1.231 31.048 29.762 0.091 0.000 1.493 177 H HN 0.451 nan 8.280 nan 0.000 0.534 178 P HA -0.031 nan 4.420 nan 0.000 0.245 178 P C -0.515 176.401 177.300 -0.640 0.000 1.212 178 P CA 0.736 63.488 63.100 -0.580 0.000 0.774 178 P CB -0.112 31.097 31.700 -0.818 0.000 0.999 179 Y N -1.078 119.275 120.300 0.090 0.000 2.715 179 Y HA 0.549 5.103 4.550 0.006 0.000 0.255 179 Y C 0.872 176.902 175.900 0.216 0.000 1.139 179 Y CA -1.191 56.987 58.100 0.131 0.000 1.151 179 Y CB -0.392 38.103 38.460 0.059 0.000 1.201 179 Y HN -0.132 nan 8.280 nan 0.000 0.556 180 A N 1.457 124.463 122.820 0.311 0.000 2.450 180 A HA 0.478 4.801 4.320 0.005 0.000 0.255 180 A C 0.364 178.076 177.584 0.212 0.000 1.096 180 A CA -0.477 51.701 52.037 0.235 0.000 0.778 180 A CB 0.187 19.284 19.000 0.162 0.000 1.031 180 A HN 0.513 nan 8.150 nan 0.000 0.494 181 R N 2.869 123.524 120.500 0.258 0.000 2.471 181 R HA 0.237 4.581 4.340 0.005 0.000 0.292 181 R C -0.355 176.146 176.300 0.334 0.000 1.192 181 R CA -0.182 56.059 56.100 0.235 0.000 1.257 181 R CB 0.846 31.241 30.300 0.158 0.000 1.130 181 R HN 0.725 nan 8.270 nan 0.000 0.558 182 R N 0.867 121.549 120.500 0.303 0.000 2.528 182 R HA 0.173 4.516 4.340 0.005 0.000 0.271 182 R C -0.202 176.352 176.300 0.422 0.000 1.056 182 R CA -0.654 55.669 56.100 0.372 0.000 1.117 182 R CB 1.301 31.739 30.300 0.229 0.000 1.085 182 R HN 0.466 nan 8.270 nan 0.000 0.530 183 W N 4.402 125.823 121.300 0.201 0.000 2.308 183 W HA -0.050 4.612 4.660 0.005 0.000 0.324 183 W C 0.411 176.940 176.519 0.017 0.000 1.387 183 W CA 0.056 57.403 57.345 0.003 0.000 1.250 183 W CB 0.876 30.155 29.460 -0.302 0.000 1.257 183 W HN 0.692 nan 8.180 nan 0.000 0.554 184 Q N 5.356 124.775 119.800 -0.635 0.000 2.317 184 Q HA 0.298 4.641 4.340 0.005 0.000 0.220 184 Q C 0.697 176.235 176.000 -0.770 0.000 0.873 184 Q CA 0.891 56.376 55.803 -0.531 0.000 0.936 184 Q CB 0.514 29.075 28.738 -0.295 0.000 1.105 184 Q HN 0.690 nan 8.270 nan 0.000 0.520 185 G N 0.000 107.844 108.800 -1.593 0.000 5.446 185 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 185 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 185 G CA 0.000 44.515 45.100 -0.975 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925