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 3fau_1_B DATA FIRST_RESID 10 DATA SEQUENCE SLDLHGLHVD EALEHLMRVL EKKTEEFKQN GGKPYLSVIT GRGNHSQGGV DATA SEQUENCE ARIKPAVIKY LISHSFRFSE IKPGCLKVML K 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.600 174.600 -0.000 0.000 1.055 10 S CA 0.000 58.212 58.200 0.021 0.000 1.107 10 S CB 0.000 63.214 63.200 0.023 0.000 0.593 11 L N 3.400 124.617 121.223 -0.009 0.000 2.325 11 L HA 0.482 4.819 4.340 -0.004 0.000 0.284 11 L C -0.469 176.385 176.870 -0.027 0.000 1.089 11 L CA 0.281 55.103 54.840 -0.030 0.000 0.836 11 L CB 0.166 42.201 42.059 -0.040 0.000 1.184 11 L HN 0.591 nan 8.230 nan 0.000 0.444 12 D N 4.951 125.334 120.400 -0.028 0.000 2.380 12 D HA 0.173 4.810 4.640 -0.004 0.000 0.230 12 D C 0.538 176.821 176.300 -0.028 0.000 1.154 12 D CA -0.017 53.992 54.000 0.015 0.000 0.859 12 D CB 0.813 41.649 40.800 0.060 0.000 1.045 12 D HN 0.669 nan 8.370 nan 0.000 0.495 13 L N 3.604 124.821 121.223 -0.010 0.000 2.616 13 L HA 0.067 4.405 4.340 -0.004 0.000 0.229 13 L C 1.228 178.070 176.870 -0.048 0.000 1.110 13 L CA -0.380 54.426 54.840 -0.056 0.000 0.884 13 L CB -0.233 41.797 42.059 -0.048 0.000 1.115 13 L HN 0.502 nan 8.230 nan 0.000 0.481 14 H N 0.544 119.589 119.070 -0.042 0.000 2.897 14 H HA 0.106 4.661 4.556 -0.003 0.000 0.347 14 H C 0.939 176.257 175.328 -0.018 0.000 1.068 14 H CA 0.886 56.919 56.048 -0.026 0.000 1.426 14 H CB 1.062 30.811 29.762 -0.021 0.000 1.410 14 H HN 0.226 nan 8.280 nan 0.000 0.597 15 G N 2.913 111.642 108.800 -0.117 0.000 2.176 15 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.253 15 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.253 15 G C 0.266 175.102 174.900 -0.108 0.000 0.979 15 G CA 0.259 45.272 45.100 -0.145 0.000 0.641 15 G HN 0.620 nan 8.290 nan 0.000 0.530 16 L N 0.548 121.717 121.223 -0.091 0.000 2.439 16 L HA 0.385 4.723 4.340 -0.004 0.000 0.261 16 L C 1.310 178.218 176.870 0.064 0.000 1.153 16 L CA -1.027 53.800 54.840 -0.022 0.000 0.808 16 L CB 0.669 42.714 42.059 -0.024 0.000 1.126 16 L HN 0.259 nan 8.230 nan 0.000 0.460 17 H N 0.293 119.347 119.070 -0.027 0.000 2.897 17 H HA -0.053 4.500 4.556 -0.004 0.000 0.347 17 H C 0.880 176.198 175.328 -0.017 0.000 1.068 17 H CA -0.106 55.931 56.048 -0.018 0.000 1.426 17 H CB 1.733 31.487 29.762 -0.014 0.000 1.410 17 H HN 0.521 nan 8.280 nan 0.000 0.597 18 V N 4.224 123.977 119.914 -0.269 0.000 2.332 18 V HA -0.255 3.863 4.120 -0.004 0.000 0.248 18 V C 1.286 177.260 176.094 -0.201 0.000 1.055 18 V CA 2.497 64.672 62.300 -0.209 0.000 1.038 18 V CB -0.271 31.432 31.823 -0.201 0.000 0.651 18 V HN 0.806 nan 8.190 nan 0.000 0.450 19 D N 0.090 120.319 120.400 -0.285 0.000 2.178 19 D HA -0.157 4.481 4.640 -0.004 0.000 0.202 19 D C 2.186 178.420 176.300 -0.111 0.000 0.974 19 D CA 1.740 55.636 54.000 -0.173 0.000 0.841 19 D CB -0.209 40.502 40.800 -0.150 0.000 0.953 19 D HN 0.918 nan 8.370 nan 0.000 0.478 20 E N 0.753 120.923 120.200 -0.051 0.000 2.112 20 E HA -0.022 4.325 4.350 -0.004 0.000 0.190 20 E C 2.080 178.725 176.600 0.074 0.000 0.979 20 E CA 0.960 57.356 56.400 -0.008 0.000 0.814 20 E CB -0.197 29.552 29.700 0.083 0.000 0.762 20 E HN 0.111 nan 8.360 nan 0.000 0.460 21 A N 2.055 124.905 122.820 0.050 0.000 1.908 21 A HA -0.117 4.201 4.320 -0.004 0.000 0.218 21 A C 2.325 179.878 177.584 -0.050 0.000 1.181 21 A CA 1.275 53.332 52.037 0.033 0.000 0.627 21 A CB -0.746 18.236 19.000 -0.029 0.000 0.818 21 A HN 0.284 nan 8.150 nan 0.000 0.445 22 L N -1.058 120.085 121.223 -0.134 0.000 2.141 22 L HA -0.160 4.177 4.340 -0.004 0.000 0.209 22 L C 2.648 179.354 176.870 -0.272 0.000 1.094 22 L CA 1.630 56.317 54.840 -0.254 0.000 0.763 22 L CB -0.427 41.470 42.059 -0.270 0.000 0.908 22 L HN 0.621 nan 8.230 nan 0.000 0.437 23 E N -0.252 119.821 120.200 -0.211 0.000 2.072 23 E HA -0.238 4.110 4.350 -0.004 0.000 0.191 23 E C 2.031 178.491 176.600 -0.233 0.000 0.985 23 E CA 1.298 57.556 56.400 -0.238 0.000 0.801 23 E CB 0.020 29.561 29.700 -0.265 0.000 0.750 23 E HN 0.541 nan 8.360 nan 0.000 0.452 24 H N -0.036 118.958 119.070 -0.127 0.000 2.290 24 H HA -0.160 4.393 4.556 -0.004 0.000 0.298 24 H C 2.087 177.334 175.328 -0.135 0.000 1.087 24 H CA 1.552 57.535 56.048 -0.108 0.000 1.291 24 H CB -0.122 29.585 29.762 -0.091 0.000 1.369 24 H HN 0.144 nan 8.280 nan 0.000 0.492 25 L N 0.449 121.636 121.223 -0.061 0.000 1.997 25 L HA -0.265 4.073 4.340 -0.004 0.000 0.216 25 L C 2.074 178.826 176.870 -0.197 0.000 1.074 25 L CA 1.832 56.571 54.840 -0.169 0.000 0.763 25 L CB -0.463 41.422 42.059 -0.289 0.000 0.890 25 L HN 0.335 nan 8.230 nan 0.000 0.434 26 M N -1.019 118.429 119.600 -0.253 0.000 2.099 26 M HA -0.185 4.293 4.480 -0.004 0.000 0.262 26 M C 2.386 178.642 176.300 -0.073 0.000 1.067 26 M CA 2.023 57.215 55.300 -0.181 0.000 1.124 26 M CB -0.745 31.733 32.600 -0.204 0.000 1.353 26 M HN 0.340 nan 8.290 nan 0.000 0.410 27 R N 1.008 121.463 120.500 -0.076 0.000 2.083 27 R HA -0.131 4.206 4.340 -0.004 0.000 0.237 27 R C 1.803 178.097 176.300 -0.009 0.000 1.137 27 R CA 1.990 58.068 56.100 -0.036 0.000 0.951 27 R CB -0.721 29.549 30.300 -0.049 0.000 0.851 27 R HN 0.237 nan 8.270 nan 0.000 0.434 28 V N 1.679 121.586 119.914 -0.011 0.000 2.379 28 V HA -0.183 3.934 4.120 -0.004 0.000 0.245 28 V C 2.579 178.672 176.094 -0.001 0.000 1.044 28 V CA 1.529 63.828 62.300 -0.003 0.000 1.036 28 V CB -0.412 31.407 31.823 -0.006 0.000 0.664 28 V HN 0.295 nan 8.190 nan 0.000 0.453 29 L N -0.397 120.817 121.223 -0.016 0.000 2.042 29 L HA -0.193 4.145 4.340 -0.004 0.000 0.210 29 L C 2.781 179.700 176.870 0.082 0.000 1.076 29 L CA 1.492 56.347 54.840 0.024 0.000 0.749 29 L CB -0.559 41.498 42.059 -0.004 0.000 0.893 29 L HN 0.317 nan 8.230 nan 0.000 0.432 30 E N 0.071 120.313 120.200 0.070 0.000 2.047 30 E HA -0.189 4.159 4.350 -0.004 0.000 0.191 30 E C 2.190 178.830 176.600 0.066 0.000 0.987 30 E CA 1.037 57.486 56.400 0.081 0.000 0.799 30 E CB -0.001 29.740 29.700 0.067 0.000 0.752 30 E HN 0.190 nan 8.360 nan 0.000 0.449 31 K N 1.033 121.460 120.400 0.044 0.000 2.032 31 K HA -0.106 4.212 4.320 -0.004 0.000 0.209 31 K C 1.948 178.578 176.600 0.049 0.000 1.048 31 K CA 1.131 57.441 56.287 0.038 0.000 0.927 31 K CB -0.255 32.259 32.500 0.024 0.000 0.712 31 K HN -0.037 nan 8.250 nan 0.000 0.441 32 K N -0.008 120.420 120.400 0.047 0.000 2.097 32 K HA -0.016 4.301 4.320 -0.004 0.000 0.205 32 K C 2.166 178.832 176.600 0.111 0.000 1.050 32 K CA 1.279 57.594 56.287 0.047 0.000 0.938 32 K CB -0.491 32.012 32.500 0.005 0.000 0.718 32 K HN 0.190 nan 8.250 nan 0.000 0.442 33 T N 1.353 115.989 114.554 0.137 0.000 2.777 33 T HA -0.157 4.190 4.350 -0.004 0.000 0.266 33 T C 1.848 176.658 174.700 0.183 0.000 1.040 33 T CA 1.751 63.980 62.100 0.215 0.000 1.141 33 T CB -0.111 68.875 68.868 0.197 0.000 0.868 33 T HN 0.335 nan 8.240 nan 0.000 0.444 34 E N 1.691 121.958 120.200 0.111 0.000 2.077 34 E HA -0.159 4.189 4.350 -0.004 0.000 0.193 34 E C 1.986 178.625 176.600 0.064 0.000 0.989 34 E CA 1.573 58.014 56.400 0.068 0.000 0.800 34 E CB -0.265 29.464 29.700 0.048 0.000 0.746 34 E HN 0.560 nan 8.360 nan 0.000 0.452 35 E N -0.486 119.763 120.200 0.082 0.000 2.077 35 E HA -0.166 4.182 4.350 -0.004 0.000 0.193 35 E C 1.955 178.629 176.600 0.124 0.000 0.989 35 E CA 1.142 57.588 56.400 0.077 0.000 0.800 35 E CB -0.391 29.347 29.700 0.063 0.000 0.746 35 E HN 0.435 nan 8.360 nan 0.000 0.452 36 F N 1.557 121.503 119.950 -0.006 0.000 2.171 36 F HA -0.208 4.317 4.527 -0.003 0.000 0.300 36 F C 1.964 177.766 175.800 0.003 0.000 1.090 36 F CA 0.945 58.941 58.000 -0.006 0.000 1.293 36 F CB 0.315 39.316 39.000 0.001 0.000 1.013 36 F HN -0.162 nan 8.300 nan 0.000 0.486 37 K N 0.034 120.337 120.400 -0.161 0.000 2.186 37 K HA -0.007 4.311 4.320 -0.004 0.000 0.202 37 K C 1.900 178.406 176.600 -0.157 0.000 1.052 37 K CA 0.818 56.939 56.287 -0.277 0.000 0.965 37 K CB -0.330 32.072 32.500 -0.163 0.000 0.746 37 K HN 0.384 nan 8.250 nan 0.000 0.457 38 Q N 0.190 119.947 119.800 -0.072 0.000 2.373 38 Q HA 0.096 4.433 4.340 -0.004 0.000 0.210 38 Q C 0.291 176.271 176.000 -0.034 0.000 0.913 38 Q CA 0.555 56.331 55.803 -0.046 0.000 0.911 38 Q CB 0.094 28.820 28.738 -0.020 0.000 1.040 38 Q HN 0.232 nan 8.270 nan 0.000 0.521 39 N N -0.065 118.625 118.700 -0.017 0.000 2.879 39 N HA 0.438 5.175 4.740 -0.004 0.000 0.329 39 N C 0.449 175.967 175.510 0.013 0.000 1.337 39 N CA -0.032 53.020 53.050 0.002 0.000 0.844 39 N CB -0.255 38.244 38.487 0.020 0.000 1.236 39 N HN 0.027 nan 8.380 nan 0.000 0.601 40 G N -1.936 106.886 108.800 0.038 0.000 2.928 40 G HA2 0.516 4.473 3.960 -0.004 0.000 0.163 40 G HA3 0.516 4.473 3.960 -0.004 0.000 0.163 40 G C 0.305 175.284 174.900 0.132 0.000 1.573 40 G CA 0.151 45.293 45.100 0.071 0.000 1.084 40 G HN 0.816 nan 8.290 nan 0.000 0.569 41 G N -1.078 107.785 108.800 0.106 0.000 2.632 41 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.224 41 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.224 41 G C -0.305 174.624 174.900 0.047 0.000 1.341 41 G CA 0.114 45.251 45.100 0.063 0.000 0.880 41 G HN 0.678 nan 8.290 nan 0.000 0.566 42 K N 1.986 122.309 120.400 -0.129 0.000 2.322 42 K HA 0.417 4.734 4.320 -0.004 0.000 0.283 42 K C -1.228 175.030 176.600 -0.570 0.000 1.042 42 K CA -0.785 55.274 56.287 -0.379 0.000 0.958 42 K CB 1.277 33.307 32.500 -0.783 0.000 0.984 42 K HN 0.290 nan 8.250 nan 0.000 0.473 43 P HA -0.051 nan 4.420 nan 0.000 0.249 43 P C -1.088 175.926 177.300 -0.477 0.000 1.229 43 P CA 0.529 62.999 63.100 -1.049 0.000 0.788 43 P CB 0.000 31.427 31.700 -0.456 0.000 1.072 44 Y N -1.585 118.540 120.300 -0.292 0.000 2.638 44 Y HA 0.753 5.302 4.550 -0.001 0.000 0.339 44 Y C -1.452 174.395 175.900 -0.088 0.000 1.084 44 Y CA -2.237 55.783 58.100 -0.133 0.000 1.068 44 Y CB 0.696 39.115 38.460 -0.068 0.000 1.294 44 Y HN -0.261 nan 8.280 nan 0.000 0.480 45 L N 2.613 123.913 121.223 0.127 0.000 2.409 45 L HA 0.685 5.023 4.340 -0.004 0.000 0.272 45 L C -0.790 176.199 176.870 0.198 0.000 0.980 45 L CA -0.585 54.295 54.840 0.066 0.000 0.826 45 L CB 2.048 44.104 42.059 -0.005 0.000 1.268 45 L HN 0.864 nan 8.230 nan 0.000 0.407 46 S N 3.830 119.657 115.700 0.211 0.000 2.537 46 S HA 0.826 5.294 4.470 -0.004 0.000 0.275 46 S C -0.446 174.186 174.600 0.053 0.000 1.272 46 S CA -0.659 57.625 58.200 0.141 0.000 1.050 46 S CB 1.442 64.731 63.200 0.148 0.000 0.961 46 S HN 0.496 nan 8.310 nan 0.000 0.496 47 V N 3.713 123.641 119.914 0.023 0.000 2.577 47 V HA 0.413 4.530 4.120 -0.004 0.000 0.303 47 V C -0.433 175.657 176.094 -0.007 0.000 1.042 47 V CA -0.727 61.566 62.300 -0.011 0.000 0.872 47 V CB 1.554 33.346 31.823 -0.052 0.000 0.998 47 V HN 0.931 nan 8.190 nan 0.000 0.423 48 I N 4.319 124.889 120.570 -0.000 0.000 2.304 48 I HA 0.318 4.485 4.170 -0.004 0.000 0.291 48 I C 1.267 177.398 176.117 0.024 0.000 1.018 48 I CA 0.042 61.348 61.300 0.011 0.000 1.260 48 I CB 1.781 39.794 38.000 0.021 0.000 1.390 48 I HN 0.866 nan 8.210 nan 0.000 0.475 49 T N 1.211 115.773 114.554 0.015 0.000 2.969 49 T HA 0.440 4.787 4.350 -0.004 0.000 0.250 49 T C 0.863 175.592 174.700 0.049 0.000 1.021 49 T CA 0.166 62.278 62.100 0.020 0.000 1.003 49 T CB 0.494 69.353 68.868 -0.014 0.000 1.040 49 T HN 0.926 nan 8.240 nan 0.000 0.492 50 G N 1.727 110.543 108.800 0.028 0.000 2.781 50 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.683 50 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.683 50 G C -0.020 174.886 174.900 0.010 0.000 1.390 50 G CA -0.390 44.719 45.100 0.014 0.000 0.850 50 G HN 0.443 nan 8.290 nan 0.000 0.557 51 R N 0.269 120.774 120.500 0.008 0.000 2.362 51 R HA 0.317 4.654 4.340 -0.004 0.000 0.227 51 R C 1.668 177.980 176.300 0.021 0.000 0.905 51 R CA 0.325 56.431 56.100 0.011 0.000 1.067 51 R CB 0.561 30.864 30.300 0.006 0.000 1.078 51 R HN 0.938 nan 8.270 nan 0.000 0.516 52 G N 0.738 109.556 108.800 0.029 0.000 2.272 52 G HA2 -0.096 3.861 3.960 -0.004 0.000 0.247 52 G HA3 -0.096 3.861 3.960 -0.004 0.000 0.247 52 G C -0.082 174.839 174.900 0.034 0.000 1.272 52 G CA -0.222 44.903 45.100 0.043 0.000 0.921 52 G HN 0.313 nan 8.290 nan 0.000 0.495 53 N N 0.448 119.171 118.700 0.038 0.000 2.388 53 N HA 0.066 4.804 4.740 -0.004 0.000 0.176 53 N C 0.311 175.766 175.510 -0.093 0.000 1.062 53 N CA 0.092 53.121 53.050 -0.036 0.000 0.895 53 N CB 0.335 38.772 38.487 -0.082 0.000 1.018 53 N HN 0.644 nan 8.380 nan 0.000 0.456 54 H N -0.545 118.536 119.070 0.019 0.000 2.595 54 H HA 0.346 4.899 4.556 -0.004 0.000 0.346 54 H C 0.068 175.406 175.328 0.017 0.000 1.181 54 H CA -0.864 55.195 56.048 0.018 0.000 1.242 54 H CB 1.173 30.945 29.762 0.016 0.000 1.652 54 H HN -0.009 nan 8.280 nan 0.000 0.548 55 S N 0.889 116.691 115.700 0.169 0.000 2.600 55 S HA 0.082 4.549 4.470 -0.004 0.000 0.265 55 S C -0.088 174.569 174.600 0.095 0.000 1.325 55 S CA -0.875 57.386 58.200 0.102 0.000 1.002 55 S CB 1.000 64.246 63.200 0.076 0.000 0.921 55 S HN 0.700 nan 8.310 nan 0.000 0.554 56 Q N -0.017 119.818 119.800 0.059 0.000 2.320 56 Q HA 0.476 4.813 4.340 -0.004 0.000 0.268 56 Q C 0.374 176.394 176.000 0.032 0.000 1.023 56 Q CA 0.004 55.831 55.803 0.040 0.000 0.744 56 Q CB 0.757 29.518 28.738 0.039 0.000 1.246 56 Q HN 1.417 nan 8.270 nan 0.000 0.462 57 G N 2.624 111.439 108.800 0.024 0.000 2.221 57 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.265 57 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.265 57 G C 0.741 175.657 174.900 0.026 0.000 1.041 57 G CA 0.444 45.557 45.100 0.022 0.000 0.807 57 G HN 1.625 nan 8.290 nan 0.000 0.502 58 G N -3.084 105.735 108.800 0.032 0.000 2.184 58 G HA2 -0.066 3.891 3.960 -0.004 0.000 0.264 58 G HA3 -0.066 3.891 3.960 -0.004 0.000 0.264 58 G C 0.437 175.355 174.900 0.030 0.000 0.975 58 G CA 0.623 45.743 45.100 0.033 0.000 0.642 58 G HN 1.706 nan 8.290 nan 0.000 0.536 59 V N 1.664 121.596 119.914 0.030 0.000 2.364 59 V HA 0.706 4.823 4.120 -0.004 0.000 0.272 59 V C 1.030 177.137 176.094 0.022 0.000 1.036 59 V CA -0.477 61.836 62.300 0.020 0.000 0.880 59 V CB 1.081 32.919 31.823 0.025 0.000 0.991 59 V HN 1.136 nan 8.190 nan 0.000 0.460 60 A N 6.358 129.183 122.820 0.010 0.000 2.567 60 A HA 0.234 4.551 4.320 -0.004 0.000 0.240 60 A C 0.790 178.380 177.584 0.010 0.000 1.053 60 A CA 0.143 52.188 52.037 0.012 0.000 0.755 60 A CB -0.068 18.933 19.000 0.001 0.000 0.978 60 A HN 0.872 nan 8.150 nan 0.000 0.507 61 R N 1.524 122.039 120.500 0.026 0.000 2.822 61 R HA 0.107 4.445 4.340 -0.004 0.000 0.277 61 R C 1.030 177.335 176.300 0.007 0.000 1.102 61 R CA -0.760 55.355 56.100 0.026 0.000 1.207 61 R CB 0.128 30.453 30.300 0.041 0.000 1.139 61 R HN 0.705 nan 8.270 nan 0.000 0.557 62 I N 1.337 121.912 120.570 0.009 0.000 2.226 62 I HA -0.260 3.908 4.170 -0.004 0.000 0.245 62 I C 2.361 178.467 176.117 -0.018 0.000 1.100 62 I CA 1.539 62.834 61.300 -0.009 0.000 1.374 62 I CB -0.947 37.055 38.000 0.003 0.000 1.057 62 I HN 0.639 nan 8.210 nan 0.000 0.413 63 K N 0.972 121.368 120.400 -0.005 0.000 2.009 63 K HA -0.167 4.150 4.320 -0.004 0.000 0.210 63 K C -0.497 176.089 176.600 -0.023 0.000 1.049 63 K CA 1.831 58.108 56.287 -0.016 0.000 0.929 63 K CB -0.865 31.634 32.500 -0.001 0.000 0.714 63 K HN 0.172 nan 8.250 nan 0.000 0.440 64 P HA -0.108 nan 4.420 nan 0.000 0.217 64 P C 0.948 178.246 177.300 -0.002 0.000 1.150 64 P CA 1.730 64.827 63.100 -0.005 0.000 0.832 64 P CB -0.102 31.598 31.700 -0.000 0.000 0.787 65 A N -0.378 122.436 122.820 -0.009 0.000 1.883 65 A HA -0.158 4.159 4.320 -0.004 0.000 0.217 65 A C 2.408 179.987 177.584 -0.009 0.000 1.186 65 A CA 1.983 54.015 52.037 -0.009 0.000 0.624 65 A CB -1.703 17.276 19.000 -0.035 0.000 0.822 65 A HN 0.048 nan 8.150 nan 0.000 0.444 66 V N 0.027 119.910 119.914 -0.052 0.000 2.307 66 V HA -0.231 3.886 4.120 -0.004 0.000 0.245 66 V C 2.428 178.457 176.094 -0.109 0.000 1.045 66 V CA 1.963 64.208 62.300 -0.091 0.000 1.024 66 V CB -0.583 31.160 31.823 -0.134 0.000 0.651 66 V HN 0.564 nan 8.190 nan 0.000 0.449 67 I N -0.570 119.920 120.570 -0.133 0.000 2.252 67 I HA -0.231 3.937 4.170 -0.004 0.000 0.245 67 I C 2.562 178.658 176.117 -0.035 0.000 1.102 67 I CA 1.472 62.655 61.300 -0.196 0.000 1.385 67 I CB -0.386 37.561 38.000 -0.088 0.000 1.064 67 I HN 0.271 nan 8.210 nan 0.000 0.414 68 K N 0.031 120.450 120.400 0.032 0.000 2.032 68 K HA -0.264 4.053 4.320 -0.004 0.000 0.209 68 K C 2.216 178.895 176.600 0.131 0.000 1.048 68 K CA 1.899 58.234 56.287 0.081 0.000 0.927 68 K CB -0.416 32.130 32.500 0.076 0.000 0.712 68 K HN 0.253 nan 8.250 nan 0.000 0.441 69 Y N 1.841 122.155 120.300 0.024 0.000 2.145 69 Y HA -0.212 4.335 4.550 -0.005 0.000 0.286 69 Y C 1.873 177.871 175.900 0.164 0.000 1.145 69 Y CA 1.413 59.566 58.100 0.088 0.000 1.148 69 Y CB -0.220 38.184 38.460 -0.092 0.000 0.981 69 Y HN -0.053 nan 8.280 nan 0.000 0.507 70 L N -0.505 120.752 121.223 0.056 0.000 2.017 70 L HA -0.245 4.092 4.340 -0.004 0.000 0.208 70 L C 2.415 179.436 176.870 0.252 0.000 1.073 70 L CA 1.624 56.493 54.840 0.049 0.000 0.745 70 L CB -0.681 41.193 42.059 -0.308 0.000 0.894 70 L HN 0.261 nan 8.230 nan 0.000 0.432 71 I N -0.542 120.156 120.570 0.214 0.000 2.179 71 I HA -0.270 3.897 4.170 -0.004 0.000 0.242 71 I C 2.588 178.776 176.117 0.118 0.000 1.088 71 I CA 1.274 62.717 61.300 0.237 0.000 1.357 71 I CB -0.333 37.794 38.000 0.211 0.000 1.051 71 I HN 0.167 nan 8.210 nan 0.000 0.409 72 S N -0.795 114.941 115.700 0.060 0.000 2.419 72 S HA -0.155 4.312 4.470 -0.004 0.000 0.233 72 S C 1.403 175.845 174.600 -0.263 0.000 1.016 72 S CA 1.029 59.176 58.200 -0.087 0.000 0.974 72 S CB -0.373 62.766 63.200 -0.102 0.000 0.786 72 S HN 0.487 nan 8.310 nan 0.000 0.492 73 H N 0.236 119.239 119.070 -0.111 0.000 2.528 73 H HA 0.319 4.873 4.556 -0.005 0.000 0.282 73 H C 0.189 175.469 175.328 -0.081 0.000 1.097 73 H CA 0.091 56.078 56.048 -0.101 0.000 1.121 73 H CB 0.280 29.936 29.762 -0.176 0.000 1.590 73 H HN 0.205 nan 8.280 nan 0.000 0.553 74 S N 0.373 116.100 115.700 0.046 0.000 3.635 74 S HA -0.198 4.269 4.470 -0.004 0.000 0.328 74 S C -0.052 174.510 174.600 -0.064 0.000 1.135 74 S CA 0.239 58.427 58.200 -0.021 0.000 0.942 74 S CB -2.219 60.917 63.200 -0.106 0.000 0.930 74 S HN 0.288 nan 8.310 nan 0.000 0.512 75 F N 2.065 122.090 119.950 0.124 0.000 2.410 75 F HA 0.367 4.891 4.527 -0.005 0.000 0.348 75 F C 1.356 177.306 175.800 0.250 0.000 1.106 75 F CA -0.500 57.603 58.000 0.172 0.000 1.163 75 F CB 0.635 39.737 39.000 0.170 0.000 1.129 75 F HN 0.007 nan 8.300 nan 0.000 0.516 76 R N 4.187 124.877 120.500 0.317 0.000 2.389 76 R HA 0.476 4.813 4.340 -0.004 0.000 0.295 76 R C -1.059 175.449 176.300 0.346 0.000 1.075 76 R CA -0.211 56.017 56.100 0.213 0.000 1.005 76 R CB 0.559 30.918 30.300 0.098 0.000 0.987 76 R HN 0.622 nan 8.270 nan 0.000 0.452 77 F N -1.385 118.619 119.950 0.089 0.000 2.686 77 F HA 0.663 5.188 4.527 -0.004 0.000 0.311 77 F C -0.963 174.853 175.800 0.026 0.000 1.128 77 F CA -1.080 56.958 58.000 0.062 0.000 0.946 77 F CB 1.388 40.428 39.000 0.067 0.000 1.336 77 F HN 0.502 nan 8.300 nan 0.000 0.457 78 S N -0.671 115.108 115.700 0.132 0.000 2.638 78 S HA 0.536 5.004 4.470 -0.004 0.000 0.274 78 S C -1.660 173.002 174.600 0.104 0.000 1.157 78 S CA -0.986 57.222 58.200 0.014 0.000 0.826 78 S CB 1.891 65.062 63.200 -0.048 0.000 1.139 78 S HN 1.026 nan 8.310 nan 0.000 0.474 79 E N -0.076 120.156 120.200 0.054 0.000 2.227 79 E HA 0.469 4.816 4.350 -0.004 0.000 0.282 79 E C 0.107 176.713 176.600 0.010 0.000 1.015 79 E CA -0.611 55.821 56.400 0.054 0.000 0.823 79 E CB 0.739 30.466 29.700 0.045 0.000 1.081 79 E HN 0.621 nan 8.360 nan 0.000 0.396 80 I N 4.030 124.602 120.570 0.003 0.000 2.339 80 I HA -0.035 4.132 4.170 -0.004 0.000 0.245 80 I C 0.614 176.722 176.117 -0.014 0.000 1.096 80 I CA 0.816 62.103 61.300 -0.021 0.000 1.408 80 I CB -0.005 37.978 38.000 -0.028 0.000 1.092 80 I HN 0.516 nan 8.210 nan 0.000 0.423 81 K N -0.235 120.161 120.400 -0.005 0.000 2.615 81 K HA 0.425 4.742 4.320 -0.004 0.000 0.291 81 K C -3.028 173.572 176.600 -0.001 0.000 1.017 81 K CA -1.785 54.499 56.287 -0.006 0.000 0.882 81 K CB 0.934 33.427 32.500 -0.011 0.000 1.522 81 K HN -0.386 nan 8.250 nan 0.000 0.412 82 P HA 0.027 nan 4.420 nan 0.000 0.261 82 P C 0.496 177.792 177.300 -0.006 0.000 1.183 82 P CA 1.714 64.813 63.100 -0.001 0.000 0.761 82 P CB 0.390 32.088 31.700 -0.003 0.000 0.785 83 G N 1.739 110.539 108.800 0.001 0.000 2.176 83 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.253 83 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.253 83 G C -0.004 174.893 174.900 -0.005 0.000 0.979 83 G CA -0.068 45.029 45.100 -0.006 0.000 0.641 83 G HN 0.792 nan 8.290 nan 0.000 0.530 84 C N 1.289 120.591 119.300 0.003 0.000 2.446 84 C HA 0.765 5.222 4.460 -0.004 0.000 0.329 84 C C 0.115 175.118 174.990 0.022 0.000 1.166 84 C CA -1.055 57.966 59.018 0.006 0.000 1.341 84 C CB 0.064 27.804 27.740 -0.001 0.000 1.970 84 C HN 0.427 nan 8.230 nan 0.000 0.452 85 L N 4.664 125.903 121.223 0.027 0.000 2.331 85 L HA 0.581 4.919 4.340 -0.004 0.000 0.275 85 L C -0.138 176.769 176.870 0.061 0.000 1.022 85 L CA -0.529 54.348 54.840 0.063 0.000 0.812 85 L CB 1.486 43.572 42.059 0.045 0.000 1.257 85 L HN 0.584 nan 8.230 nan 0.000 0.435 86 K N 1.970 122.415 120.400 0.075 0.000 2.263 86 K HA 0.511 4.829 4.320 -0.004 0.000 0.272 86 K C -1.376 175.313 176.600 0.149 0.000 1.033 86 K CA -0.464 55.856 56.287 0.055 0.000 0.884 86 K CB 1.293 33.734 32.500 -0.098 0.000 1.107 86 K HN 0.368 nan 8.250 nan 0.000 0.460 87 V N 5.955 125.972 119.914 0.171 0.000 2.370 87 V HA 0.292 4.409 4.120 -0.004 0.000 0.283 87 V C -0.009 176.226 176.094 0.234 0.000 1.023 87 V CA -0.942 61.476 62.300 0.197 0.000 0.857 87 V CB 1.450 33.303 31.823 0.050 0.000 0.985 87 V HN 0.834 nan 8.190 nan 0.000 0.443 88 M N 5.639 125.401 119.600 0.271 0.000 2.200 88 M HA 0.386 4.863 4.480 -0.004 0.000 0.355 88 M C -0.281 176.177 176.300 0.264 0.000 1.283 88 M CA -0.017 55.412 55.300 0.216 0.000 1.124 88 M CB 0.413 33.114 32.600 0.167 0.000 1.625 88 M HN 0.393 nan 8.290 nan 0.000 0.463 89 L N 3.475 124.774 121.223 0.127 0.000 2.418 89 L HA 0.275 4.612 4.340 -0.004 0.000 0.265 89 L C 1.065 178.046 176.870 0.185 0.000 1.143 89 L CA -0.686 54.256 54.840 0.171 0.000 0.809 89 L CB 0.396 42.459 42.059 0.007 0.000 1.124 89 L HN 0.545 nan 8.230 nan 0.000 0.456 90 K N 0.000 120.517 120.400 0.196 0.000 0.000 90 K HA 0.000 4.317 4.320 -0.004 0.000 0.000 90 K CA 0.000 56.354 56.287 0.112 0.000 0.000 90 K CB 0.000 32.504 32.500 0.006 0.000 0.000 90 K HN 0.000 nan 8.250 nan 0.000 0.000