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 1fvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVN TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HYTTPPTFGQ DATA SEQUENCE GTKVEIKRT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.018 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 I N 1.192 121.771 120.570 0.015 0.000 2.395 2 I HA 0.236 4.406 4.170 0.002 0.000 0.289 2 I C 0.526 176.642 176.117 -0.002 0.000 1.023 2 I CA -0.444 60.861 61.300 0.007 0.000 1.350 2 I CB 1.151 39.151 38.000 -0.000 0.000 1.409 2 I HN 0.091 nan 8.210 nan 0.000 0.507 3 Q N 5.696 125.499 119.800 0.006 0.000 2.230 3 Q HA 0.453 4.794 4.340 0.002 0.000 0.248 3 Q C -0.708 175.296 176.000 0.006 0.000 0.915 3 Q CA -0.578 55.232 55.803 0.011 0.000 0.900 3 Q CB 2.051 30.804 28.738 0.025 0.000 1.229 3 Q HN 0.419 nan 8.270 nan 0.000 0.439 4 M N 2.225 121.830 119.600 0.008 0.000 2.101 4 M HA 0.268 4.749 4.480 0.002 0.000 0.340 4 M C -0.554 175.771 176.300 0.042 0.000 1.057 4 M CA -0.363 54.939 55.300 0.003 0.000 0.984 4 M CB 0.913 33.486 32.600 -0.044 0.000 1.560 4 M HN 0.266 nan 8.290 nan 0.000 0.435 5 T N 3.440 118.026 114.554 0.054 0.000 2.753 5 T HA 0.337 4.688 4.350 0.002 0.000 0.297 5 T C -0.000 174.752 174.700 0.087 0.000 0.981 5 T CA -0.358 61.783 62.100 0.067 0.000 0.956 5 T CB 0.796 69.699 68.868 0.058 0.000 0.936 5 T HN 0.527 nan 8.240 nan 0.000 0.463 6 Q N 2.481 122.340 119.800 0.098 0.000 2.290 6 Q HA 0.493 4.834 4.340 0.002 0.000 0.259 6 Q C -0.934 175.133 176.000 0.111 0.000 0.941 6 Q CA -0.450 55.429 55.803 0.127 0.000 0.912 6 Q CB 0.710 29.533 28.738 0.142 0.000 1.244 6 Q HN 0.553 nan 8.270 nan 0.000 0.441 7 S N 5.945 121.717 115.700 0.119 0.000 2.473 7 S HA 0.612 5.083 4.470 0.002 0.000 0.307 7 S C -2.480 172.173 174.600 0.088 0.000 1.094 7 S CA -1.090 57.163 58.200 0.088 0.000 1.070 7 S CB 1.678 64.920 63.200 0.070 0.000 1.019 7 S HN 0.586 nan 8.310 nan 0.000 0.480 8 P HA 0.448 nan 4.420 nan 0.000 0.287 8 P C 0.216 177.551 177.300 0.059 0.000 1.296 8 P CA -0.656 62.477 63.100 0.056 0.000 0.811 8 P CB 1.065 32.789 31.700 0.040 0.000 1.211 9 S N -0.633 115.097 115.700 0.050 0.000 2.355 9 S HA -0.005 4.466 4.470 0.002 0.000 0.222 9 S C 1.127 175.756 174.600 0.048 0.000 1.031 9 S CA 1.302 59.531 58.200 0.048 0.000 0.993 9 S CB -0.413 62.812 63.200 0.043 0.000 0.859 9 S HN 0.794 nan 8.310 nan 0.000 0.453 10 S N -0.026 115.703 115.700 0.048 0.000 2.625 10 S HA 0.767 5.238 4.470 0.002 0.000 0.271 10 S C -1.334 173.297 174.600 0.052 0.000 1.161 10 S CA -1.180 57.054 58.200 0.056 0.000 0.820 10 S CB 1.800 65.032 63.200 0.053 0.000 1.137 10 S HN 0.364 nan 8.310 nan 0.000 0.470 11 L N -2.025 119.237 121.223 0.064 0.000 2.540 11 L HA 0.959 5.300 4.340 0.002 0.000 0.256 11 L C -1.050 175.868 176.870 0.080 0.000 1.001 11 L CA -0.714 54.160 54.840 0.056 0.000 0.843 11 L CB 1.780 43.864 42.059 0.041 0.000 1.436 11 L HN 0.624 nan 8.230 nan 0.000 0.410 12 S N 0.492 116.232 115.700 0.067 0.000 2.482 12 S HA 1.004 5.475 4.470 0.002 0.000 0.303 12 S C -0.300 174.353 174.600 0.087 0.000 1.091 12 S CA 0.022 58.267 58.200 0.076 0.000 1.057 12 S CB 1.592 64.814 63.200 0.038 0.000 1.031 12 S HN 1.161 nan 8.310 nan 0.000 0.485 13 A N 1.943 124.848 122.820 0.143 0.000 2.515 13 A HA 0.904 5.225 4.320 0.002 0.000 0.299 13 A C -0.821 176.875 177.584 0.187 0.000 1.179 13 A CA -0.686 51.434 52.037 0.138 0.000 0.656 13 A CB 0.970 20.045 19.000 0.125 0.000 1.306 13 A HN 0.604 nan 8.150 nan 0.000 0.459 14 S N -1.157 114.646 115.700 0.171 0.000 2.677 14 S HA 0.597 5.068 4.470 0.002 0.000 0.304 14 S C -0.481 174.278 174.600 0.264 0.000 1.108 14 S CA -0.473 57.837 58.200 0.183 0.000 0.944 14 S CB 1.652 64.896 63.200 0.074 0.000 1.127 14 S HN 0.919 nan 8.310 nan 0.000 0.511 15 V N 2.182 122.250 119.914 0.258 0.000 2.509 15 V HA 0.358 4.479 4.120 0.002 0.000 0.297 15 V C 1.451 177.593 176.094 0.080 0.000 1.014 15 V CA 1.744 64.161 62.300 0.194 0.000 1.127 15 V CB -0.239 31.678 31.823 0.156 0.000 0.925 15 V HN 1.302 nan 8.190 nan 0.000 0.480 16 G N 3.984 112.800 108.800 0.027 0.000 2.238 16 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 16 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 16 G C -0.059 174.821 174.900 -0.032 0.000 0.996 16 G CA -0.037 45.057 45.100 -0.010 0.000 0.632 16 G HN 0.666 nan 8.290 nan 0.000 0.503 17 D N 0.467 120.854 120.400 -0.020 0.000 2.382 17 D HA 0.506 5.147 4.640 0.002 0.000 0.240 17 D C 0.809 177.055 176.300 -0.091 0.000 1.146 17 D CA -0.037 53.940 54.000 -0.039 0.000 0.897 17 D CB 0.654 41.449 40.800 -0.008 0.000 1.197 17 D HN 0.483 nan 8.370 nan 0.000 0.432 18 R N 0.943 121.388 120.500 -0.092 0.000 2.404 18 R HA 0.620 4.961 4.340 0.002 0.000 0.291 18 R C -1.390 174.834 176.300 -0.128 0.000 1.025 18 R CA -0.546 55.478 56.100 -0.125 0.000 0.991 18 R CB 0.737 30.973 30.300 -0.106 0.000 1.053 18 R HN 0.214 nan 8.270 nan 0.000 0.479 19 V N 2.379 122.188 119.914 -0.174 0.000 2.971 19 V HA 0.420 4.541 4.120 0.002 0.000 0.309 19 V C -1.025 174.951 176.094 -0.198 0.000 1.130 19 V CA -0.598 61.601 62.300 -0.169 0.000 0.964 19 V CB 2.871 34.580 31.823 -0.191 0.000 1.029 19 V HN 0.887 nan 8.190 nan 0.000 0.427 20 T N 5.110 119.568 114.554 -0.159 0.000 2.890 20 T HA 0.629 4.980 4.350 0.002 0.000 0.295 20 T C -0.625 173.996 174.700 -0.132 0.000 0.993 20 T CA -0.093 61.912 62.100 -0.159 0.000 0.979 20 T CB 0.798 69.601 68.868 -0.109 0.000 0.967 20 T HN 0.360 nan 8.240 nan 0.000 0.441 21 I N 2.643 123.103 120.570 -0.183 0.000 2.498 21 I HA 0.531 4.702 4.170 0.002 0.000 0.301 21 I C 0.376 176.521 176.117 0.047 0.000 0.984 21 I CA -0.445 60.812 61.300 -0.072 0.000 1.204 21 I CB 1.887 39.819 38.000 -0.112 0.000 1.362 21 I HN 0.494 nan 8.210 nan 0.000 0.471 22 T N 3.196 117.867 114.554 0.195 0.000 2.893 22 T HA 0.484 4.835 4.350 0.002 0.000 0.291 22 T C -1.140 173.770 174.700 0.349 0.000 1.028 22 T CA -0.459 61.799 62.100 0.265 0.000 0.995 22 T CB 1.524 70.470 68.868 0.131 0.000 1.051 22 T HN 0.492 nan 8.240 nan 0.000 0.470 23 c N 2.092 120.913 118.600 0.368 0.000 2.482 23 c HA 0.691 5.262 4.570 0.002 0.000 0.317 23 c C 0.070 174.292 174.090 0.219 0.000 1.197 23 c CA -0.889 55.578 56.329 0.231 0.000 1.432 23 c CB 1.158 43.718 42.510 0.083 0.000 2.062 23 c HN 0.926 nan 8.230 nan 0.000 0.471 24 R N 2.421 123.008 120.500 0.145 0.000 2.387 24 R HA 0.677 5.018 4.340 0.002 0.000 0.314 24 R C -0.317 176.050 176.300 0.112 0.000 0.958 24 R CA -0.144 56.033 56.100 0.127 0.000 0.846 24 R CB 1.077 31.422 30.300 0.075 0.000 1.147 24 R HN 0.883 nan 8.270 nan 0.000 0.447 25 A N 2.619 125.530 122.820 0.152 0.000 2.366 25 A HA 0.174 4.495 4.320 0.002 0.000 0.272 25 A C 1.034 178.644 177.584 0.044 0.000 1.135 25 A CA -0.225 51.860 52.037 0.080 0.000 0.804 25 A CB 0.768 19.834 19.000 0.110 0.000 1.064 25 A HN 0.969 nan 8.150 nan 0.000 0.499 26 S N 1.304 117.016 115.700 0.020 0.000 2.547 26 S HA 0.014 4.485 4.470 0.002 0.000 0.235 26 S C 0.572 175.176 174.600 0.007 0.000 0.980 26 S CA 1.035 59.244 58.200 0.015 0.000 0.941 26 S CB -0.197 63.012 63.200 0.014 0.000 0.763 26 S HN 0.855 nan 8.310 nan 0.000 0.532 27 Q N -0.338 119.459 119.800 -0.006 0.000 2.590 27 Q HA 0.258 4.598 4.340 0.002 0.000 0.295 27 Q C -2.084 173.880 176.000 -0.059 0.000 0.973 27 Q CA -0.806 54.984 55.803 -0.021 0.000 0.768 27 Q CB 1.406 30.137 28.738 -0.010 0.000 1.479 27 Q HN 0.198 nan 8.270 nan 0.000 0.419 28 D N 1.041 121.388 120.400 -0.089 0.000 2.351 28 D HA 0.138 4.779 4.640 0.002 0.000 0.251 28 D C -0.403 175.633 176.300 -0.439 0.000 1.137 28 D CA 0.296 54.203 54.000 -0.155 0.000 0.879 28 D CB 1.711 42.448 40.800 -0.104 0.000 1.181 28 D HN 0.299 nan 8.370 nan 0.000 0.448 29 V N 4.927 124.556 119.914 -0.474 0.000 3.432 29 V HA 0.041 4.162 4.120 0.002 0.000 0.298 29 V C 0.995 176.726 176.094 -0.605 0.000 1.464 29 V CA 0.030 61.828 62.300 -0.837 0.000 1.046 29 V CB -0.495 31.088 31.823 -0.400 0.000 0.887 29 V HN 0.795 nan 8.190 nan 0.000 0.441 30 N N 0.033 118.559 118.700 -0.290 0.000 1.404 30 N HA -0.273 4.468 4.740 0.002 0.000 0.158 30 N C 0.964 176.539 175.510 0.108 0.000 0.802 30 N CA 2.040 55.065 53.050 -0.043 0.000 1.056 30 N CB -1.241 37.262 38.487 0.027 0.000 1.314 30 N HN 0.295 nan 8.380 nan 0.000 0.482 31 T N 0.247 114.871 114.554 0.116 0.000 3.129 31 T HA 0.549 4.900 4.350 0.002 0.000 0.267 31 T C -0.042 174.665 174.700 0.011 0.000 1.018 31 T CA 0.598 62.797 62.100 0.165 0.000 0.903 31 T CB -0.376 68.602 68.868 0.183 0.000 1.067 31 T HN 0.617 nan 8.240 nan 0.000 0.549 32 A N 1.629 124.377 122.820 -0.120 0.000 3.091 32 A HA 0.599 4.920 4.320 0.002 0.000 0.264 32 A C -0.220 176.907 177.584 -0.762 0.000 1.673 32 A CA -0.175 51.677 52.037 -0.308 0.000 1.362 32 A CB -0.395 18.539 19.000 -0.109 0.000 1.137 32 A HN 0.328 nan 8.150 nan 0.000 0.617 33 V N 0.599 120.165 119.914 -0.580 0.000 2.638 33 V HA 0.752 4.873 4.120 0.002 0.000 0.306 33 V C 0.144 176.059 176.094 -0.298 0.000 1.052 33 V CA -0.199 61.723 62.300 -0.631 0.000 0.885 33 V CB 1.733 32.947 31.823 -1.015 0.000 0.999 33 V HN 0.858 nan 8.190 nan 0.000 0.424 34 A N 3.672 126.314 122.820 -0.297 0.000 2.423 34 A HA 0.938 5.259 4.320 0.002 0.000 0.304 34 A C -1.942 175.398 177.584 -0.407 0.000 1.104 34 A CA -0.594 51.333 52.037 -0.184 0.000 0.757 34 A CB 1.375 20.320 19.000 -0.092 0.000 1.313 34 A HN 0.800 nan 8.150 nan 0.000 0.423 35 W N 0.225 121.343 121.300 -0.303 0.000 2.600 35 W HA 0.643 5.303 4.660 0.002 0.000 0.325 35 W C -1.319 174.943 176.519 -0.428 0.000 1.034 35 W CA 0.077 57.317 57.345 -0.175 0.000 1.226 35 W CB 1.627 31.078 29.460 -0.016 0.000 1.379 35 W HN 0.611 nan 8.180 nan 0.000 0.466 36 Y N 1.621 122.172 120.300 0.419 0.000 2.468 36 Y HA 0.396 4.947 4.550 0.001 0.000 0.342 36 Y C 0.264 176.307 175.900 0.238 0.000 1.021 36 Y CA -1.196 57.075 58.100 0.285 0.000 1.079 36 Y CB 1.839 40.461 38.460 0.269 0.000 1.226 36 Y HN 0.298 nan 8.280 nan 0.000 0.460 37 Q N 2.178 122.096 119.800 0.197 0.000 2.257 37 Q HA 0.476 4.816 4.340 0.002 0.000 0.262 37 Q C -1.524 174.486 176.000 0.017 0.000 0.997 37 Q CA -0.876 54.860 55.803 -0.111 0.000 0.873 37 Q CB 2.072 30.665 28.738 -0.242 0.000 1.312 37 Q HN 0.805 nan 8.270 nan 0.000 0.450 38 Q N 2.311 122.082 119.800 -0.049 0.000 2.268 38 Q HA 0.333 4.674 4.340 0.002 0.000 0.266 38 Q C -1.671 174.323 176.000 -0.010 0.000 1.006 38 Q CA -0.553 55.265 55.803 0.024 0.000 0.824 38 Q CB 1.778 30.587 28.738 0.120 0.000 1.306 38 Q HN 0.540 nan 8.270 nan 0.000 0.424 39 K N 3.210 123.614 120.400 0.007 0.000 2.118 39 K HA 0.528 4.849 4.320 0.002 0.000 0.254 39 K C -2.540 174.077 176.600 0.027 0.000 0.961 39 K CA -1.939 54.361 56.287 0.021 0.000 0.876 39 K CB 1.221 33.740 32.500 0.032 0.000 1.077 39 K HN 0.390 nan 8.250 nan 0.000 0.440 40 P HA 0.010 nan 4.420 nan 0.000 0.267 40 P C 0.540 177.851 177.300 0.018 0.000 1.205 40 P CA 0.582 63.698 63.100 0.027 0.000 0.765 40 P CB 0.494 32.212 31.700 0.030 0.000 0.828 41 G N 1.326 110.132 108.800 0.010 0.000 2.184 41 G HA2 -0.216 3.745 3.960 0.002 0.000 0.264 41 G HA3 -0.216 3.745 3.960 0.002 0.000 0.264 41 G C 0.229 175.128 174.900 -0.002 0.000 0.975 41 G CA 0.108 45.209 45.100 0.002 0.000 0.642 41 G HN 0.500 nan 8.290 nan 0.000 0.536 42 K N 0.267 120.667 120.400 0.001 0.000 2.211 42 K HA 0.864 5.185 4.320 0.002 0.000 0.237 42 K C 0.498 177.090 176.600 -0.014 0.000 1.002 42 K CA -0.071 56.216 56.287 -0.001 0.000 0.885 42 K CB 1.305 33.812 32.500 0.011 0.000 1.136 42 K HN 0.656 nan 8.250 nan 0.000 0.448 43 A N 1.612 124.423 122.820 -0.015 0.000 2.286 43 A HA 0.548 4.869 4.320 0.002 0.000 0.286 43 A C -2.176 175.395 177.584 -0.022 0.000 1.097 43 A CA -1.249 50.767 52.037 -0.036 0.000 0.821 43 A CB -0.401 18.580 19.000 -0.032 0.000 1.076 43 A HN 0.373 nan 8.150 nan 0.000 0.490 44 P HA 0.178 nan 4.420 nan 0.000 0.270 44 P C -0.663 176.694 177.300 0.095 0.000 1.227 44 P CA 0.018 63.124 63.100 0.011 0.000 0.788 44 P CB 0.376 31.996 31.700 -0.134 0.000 0.926 45 K N 1.720 122.247 120.400 0.212 0.000 2.535 45 K HA 0.366 4.687 4.320 0.002 0.000 0.250 45 K C -1.368 175.407 176.600 0.291 0.000 0.948 45 K CA -0.916 55.490 56.287 0.198 0.000 0.796 45 K CB 1.120 33.689 32.500 0.115 0.000 1.216 45 K HN 0.253 nan 8.250 nan 0.000 0.432 46 L N 5.579 126.938 121.223 0.226 0.000 2.410 46 L HA 0.156 4.497 4.340 0.002 0.000 0.273 46 L C -0.020 176.873 176.870 0.037 0.000 1.152 46 L CA 0.482 55.331 54.840 0.015 0.000 0.855 46 L CB 0.468 42.412 42.059 -0.191 0.000 1.129 46 L HN 0.897 nan 8.230 nan 0.000 0.463 47 L N 4.840 126.037 121.223 -0.043 0.000 2.453 47 L HA 0.321 4.662 4.340 0.002 0.000 0.190 47 L C -0.045 176.871 176.870 0.076 0.000 1.093 47 L CA -0.047 54.773 54.840 -0.033 0.000 0.834 47 L CB 0.154 42.103 42.059 -0.184 0.000 1.090 47 L HN 0.438 nan 8.230 nan 0.000 0.489 48 I N -0.062 120.564 120.570 0.093 0.000 2.545 48 I HA 0.291 4.462 4.170 0.002 0.000 0.292 48 I C -1.036 175.204 176.117 0.205 0.000 1.040 48 I CA -0.603 60.791 61.300 0.156 0.000 1.068 48 I CB 1.714 39.828 38.000 0.190 0.000 1.251 48 I HN 0.043 nan 8.210 nan 0.000 0.424 49 Y N 1.440 121.846 120.300 0.176 0.000 2.602 49 Y HA 0.583 5.133 4.550 0.001 0.000 0.342 49 Y C 0.727 176.799 175.900 0.287 0.000 1.029 49 Y CA -1.675 56.527 58.100 0.170 0.000 1.080 49 Y CB 1.130 39.662 38.460 0.119 0.000 1.284 49 Y HN 0.549 nan 8.280 nan 0.000 0.485 50 S N 0.771 116.715 115.700 0.407 0.000 3.559 50 S HA -0.125 4.346 4.470 0.002 0.000 0.369 50 S C 1.077 175.821 174.600 0.240 0.000 0.987 50 S CA 1.342 59.749 58.200 0.345 0.000 1.187 50 S CB -1.766 61.727 63.200 0.487 0.000 0.914 50 S HN 2.147 nan 8.310 nan 0.000 0.480 51 A N -0.879 122.043 122.820 0.169 0.000 4.200 51 A HA -0.341 3.980 4.320 0.002 0.000 0.265 51 A C 1.517 179.196 177.584 0.160 0.000 0.881 51 A CA 2.545 54.714 52.037 0.220 0.000 1.037 51 A CB -2.092 17.113 19.000 0.343 0.000 1.026 51 A HN 2.202 nan 8.150 nan 0.000 0.752 52 S N -3.103 112.582 115.700 -0.025 0.000 3.004 52 S HA 0.587 5.058 4.470 0.002 0.000 0.244 52 S C -0.318 173.993 174.600 -0.483 0.000 0.870 52 S CA 0.013 58.080 58.200 -0.222 0.000 1.267 52 S CB -0.422 62.604 63.200 -0.290 0.000 1.208 52 S HN 0.738 nan 8.310 nan 0.000 0.624 53 F N 1.823 121.581 119.950 -0.319 0.000 2.443 53 F HA 0.592 5.120 4.527 0.001 0.000 0.335 53 F C 0.177 175.736 175.800 -0.402 0.000 1.104 53 F CA -0.983 56.722 58.000 -0.491 0.000 1.013 53 F CB 1.425 39.794 39.000 -1.052 0.000 1.136 53 F HN 0.092 nan 8.300 nan 0.000 0.470 54 L N 4.078 125.331 121.223 0.050 0.000 2.367 54 L HA 0.142 4.483 4.340 0.002 0.000 0.275 54 L C -0.254 176.815 176.870 0.331 0.000 1.129 54 L CA -0.454 54.474 54.840 0.147 0.000 0.839 54 L CB 0.446 42.579 42.059 0.123 0.000 1.133 54 L HN 0.540 nan 8.230 nan 0.000 0.453 55 Y N 2.859 123.319 120.300 0.266 0.000 2.299 55 Y HA 0.080 4.631 4.550 0.001 0.000 0.335 55 Y C 0.741 176.744 175.900 0.172 0.000 1.287 55 Y CA -0.472 57.815 58.100 0.312 0.000 1.424 55 Y CB 0.939 39.533 38.460 0.223 0.000 1.326 55 Y HN 0.510 nan 8.280 nan 0.000 0.567 56 S N 1.724 117.017 115.700 -0.679 0.000 2.560 56 S HA 0.327 4.798 4.470 0.002 0.000 0.284 56 S C 0.940 175.372 174.600 -0.279 0.000 1.327 56 S CA 0.805 58.752 58.200 -0.423 0.000 1.055 56 S CB 0.022 62.929 63.200 -0.488 0.000 0.868 56 S HN 1.253 nan 8.310 nan 0.000 0.506 57 G N 1.317 110.050 108.800 -0.113 0.000 2.257 57 G HA2 -0.265 3.696 3.960 0.002 0.000 0.267 57 G HA3 -0.265 3.696 3.960 0.002 0.000 0.267 57 G C 0.318 175.227 174.900 0.015 0.000 0.984 57 G CA 0.377 45.452 45.100 -0.043 0.000 0.626 57 G HN 1.153 nan 8.290 nan 0.000 0.540 58 V N 1.835 121.771 119.914 0.037 0.000 2.614 58 V HA 0.636 4.757 4.120 0.002 0.000 0.291 58 V C -1.581 174.589 176.094 0.126 0.000 1.049 58 V CA -1.636 60.704 62.300 0.067 0.000 1.038 58 V CB 0.904 32.743 31.823 0.027 0.000 0.980 58 V HN 0.118 nan 8.190 nan 0.000 0.481 59 P HA 0.106 nan 4.420 nan 0.000 0.264 59 P C 0.741 178.195 177.300 0.257 0.000 1.193 59 P CA 0.488 63.729 63.100 0.235 0.000 0.763 59 P CB 0.624 32.497 31.700 0.287 0.000 0.810 60 S N 3.486 119.263 115.700 0.129 0.000 2.571 60 S HA -0.198 4.273 4.470 0.002 0.000 0.245 60 S C 1.361 175.981 174.600 0.033 0.000 0.976 60 S CA 0.433 58.683 58.200 0.083 0.000 0.954 60 S CB -0.708 62.517 63.200 0.040 0.000 0.756 60 S HN 0.576 nan 8.310 nan 0.000 0.535 61 R N -0.300 120.185 120.500 -0.024 0.000 2.307 61 R HA 0.184 4.525 4.340 0.002 0.000 0.199 61 R C -0.575 175.538 176.300 -0.313 0.000 1.000 61 R CA 0.115 56.101 56.100 -0.190 0.000 1.023 61 R CB -0.449 29.682 30.300 -0.281 0.000 0.908 61 R HN 0.401 nan 8.270 nan 0.000 0.473 62 F N 1.910 121.816 119.950 -0.074 0.000 2.404 62 F HA 0.320 4.847 4.527 0.001 0.000 0.339 62 F C 0.443 176.175 175.800 -0.113 0.000 1.105 62 F CA -0.245 57.693 58.000 -0.104 0.000 1.087 62 F CB 1.781 40.745 39.000 -0.059 0.000 1.143 62 F HN 0.070 nan 8.300 nan 0.000 0.491 63 S N 1.177 116.889 115.700 0.019 0.000 2.550 63 S HA 0.874 5.345 4.470 0.002 0.000 0.270 63 S C -0.753 173.778 174.600 -0.115 0.000 1.145 63 S CA -0.880 57.292 58.200 -0.046 0.000 0.852 63 S CB 1.566 64.719 63.200 -0.078 0.000 1.119 63 S HN 0.918 nan 8.310 nan 0.000 0.465 64 G N 0.358 109.099 108.800 -0.098 0.000 2.473 64 G HA2 0.722 4.683 3.960 0.002 0.000 0.321 64 G HA3 0.722 4.683 3.960 0.002 0.000 0.321 64 G C -1.041 173.837 174.900 -0.038 0.000 1.200 64 G CA -0.809 44.248 45.100 -0.071 0.000 0.963 64 G HN 0.895 nan 8.290 nan 0.000 0.483 65 S N -1.165 114.545 115.700 0.017 0.000 2.570 65 S HA 0.769 5.240 4.470 0.002 0.000 0.270 65 S C -0.649 173.961 174.600 0.017 0.000 1.149 65 S CA -0.870 57.325 58.200 -0.008 0.000 0.837 65 S CB 2.437 65.603 63.200 -0.056 0.000 1.124 65 S HN 1.075 nan 8.310 nan 0.000 0.465 66 R N -0.386 120.071 120.500 -0.072 0.000 2.725 66 R HA 0.855 5.196 4.340 0.002 0.000 0.277 66 R C -1.689 174.459 176.300 -0.252 0.000 0.987 66 R CA -0.517 55.418 56.100 -0.275 0.000 0.901 66 R CB 1.574 31.688 30.300 -0.310 0.000 1.207 66 R HN 0.410 nan 8.270 nan 0.000 0.463 67 S N 1.624 117.115 115.700 -0.348 0.000 2.571 67 S HA 0.592 5.062 4.470 0.002 0.000 0.238 67 S C 0.048 174.485 174.600 -0.271 0.000 1.153 67 S CA -0.175 57.886 58.200 -0.231 0.000 1.141 67 S CB 1.113 64.219 63.200 -0.157 0.000 1.133 67 S HN 1.245 nan 8.310 nan 0.000 0.464 68 G N 2.824 111.484 108.800 -0.234 0.000 2.536 68 G HA2 -0.338 3.623 3.960 0.002 0.000 0.280 68 G HA3 -0.338 3.623 3.960 0.002 0.000 0.280 68 G C 0.934 175.677 174.900 -0.262 0.000 1.152 68 G CA 0.610 45.599 45.100 -0.185 0.000 0.970 68 G HN 0.669 nan 8.290 nan 0.000 0.549 69 T N 1.233 115.687 114.554 -0.167 0.000 3.113 69 T HA 0.181 4.532 4.350 0.002 0.000 0.256 69 T C 0.505 175.129 174.700 -0.127 0.000 1.131 69 T CA 1.377 63.436 62.100 -0.068 0.000 1.074 69 T CB -0.399 68.459 68.868 -0.017 0.000 0.944 69 T HN 0.416 nan 8.240 nan 0.000 0.516 70 D N 0.882 121.087 120.400 -0.326 0.000 2.280 70 D HA 0.277 4.918 4.640 0.002 0.000 0.243 70 D C -1.077 174.901 176.300 -0.537 0.000 1.129 70 D CA -0.085 53.755 54.000 -0.266 0.000 0.848 70 D CB 0.806 41.521 40.800 -0.141 0.000 1.107 70 D HN 0.228 nan 8.370 nan 0.000 0.471 71 F N 0.752 120.764 119.950 0.103 0.000 2.482 71 F HA 0.306 4.833 4.527 0.001 0.000 0.331 71 F C 0.786 176.784 175.800 0.331 0.000 1.115 71 F CA -0.522 57.599 58.000 0.202 0.000 0.955 71 F CB 2.175 41.298 39.000 0.206 0.000 1.136 71 F HN -0.069 nan 8.300 nan 0.000 0.452 72 T N 4.079 118.833 114.554 0.334 0.000 2.861 72 T HA 0.568 4.919 4.350 0.002 0.000 0.287 72 T C -1.539 173.062 174.700 -0.165 0.000 1.003 72 T CA -0.511 61.657 62.100 0.113 0.000 0.977 72 T CB 1.642 70.510 68.868 0.001 0.000 0.996 72 T HN 0.433 nan 8.240 nan 0.000 0.448 73 L N 3.167 124.063 121.223 -0.545 0.000 2.313 73 L HA 0.731 5.072 4.340 0.002 0.000 0.283 73 L C -0.360 176.248 176.870 -0.437 0.000 1.013 73 L CA 0.179 54.559 54.840 -0.766 0.000 0.816 73 L CB 1.618 42.759 42.059 -1.531 0.000 1.236 73 L HN 0.582 nan 8.230 nan 0.000 0.419 74 T N 5.913 120.281 114.554 -0.311 0.000 2.888 74 T HA 0.655 5.006 4.350 0.002 0.000 0.284 74 T C -0.427 174.086 174.700 -0.313 0.000 1.017 74 T CA -0.224 61.715 62.100 -0.268 0.000 1.022 74 T CB 1.231 69.981 68.868 -0.196 0.000 1.013 74 T HN 0.456 nan 8.240 nan 0.000 0.465 75 I N 2.239 122.585 120.570 -0.373 0.000 2.410 75 I HA 0.220 4.391 4.170 0.002 0.000 0.286 75 I C 1.264 177.163 176.117 -0.363 0.000 1.009 75 I CA -0.586 60.398 61.300 -0.527 0.000 1.111 75 I CB 2.040 39.654 38.000 -0.644 0.000 1.262 75 I HN 0.762 nan 8.210 nan 0.000 0.443 76 S N 2.771 118.282 115.700 -0.314 0.000 2.489 76 S HA 0.012 4.483 4.470 0.002 0.000 0.228 76 S C 0.754 175.244 174.600 -0.182 0.000 0.995 76 S CA 0.340 58.414 58.200 -0.211 0.000 0.934 76 S CB 0.129 63.228 63.200 -0.167 0.000 0.771 76 S HN 0.638 nan 8.310 nan 0.000 0.522 77 S N 0.536 116.110 115.700 -0.211 0.000 2.333 77 S HA 0.350 4.821 4.470 0.002 0.000 0.208 77 S C -1.021 173.468 174.600 -0.185 0.000 0.911 77 S CA -0.783 57.324 58.200 -0.155 0.000 1.075 77 S CB -0.049 63.086 63.200 -0.109 0.000 1.293 77 S HN 0.265 nan 8.310 nan 0.000 0.396 78 L N 4.382 125.485 121.223 -0.201 0.000 2.559 78 L HA 0.336 4.677 4.340 0.002 0.000 0.274 78 L C 0.398 177.169 176.870 -0.165 0.000 1.205 78 L CA 1.414 56.095 54.840 -0.266 0.000 0.907 78 L CB 0.363 42.248 42.059 -0.290 0.000 1.153 78 L HN 0.685 nan 8.230 nan 0.000 0.490 79 Q N 5.850 125.543 119.800 -0.179 0.000 2.297 79 Q HA 0.400 4.741 4.340 0.002 0.000 0.269 79 Q C -1.729 174.279 176.000 0.013 0.000 1.051 79 Q CA -1.907 53.871 55.803 -0.042 0.000 0.869 79 Q CB 0.801 29.526 28.738 -0.021 0.000 1.346 79 Q HN 0.307 nan 8.270 nan 0.000 0.457 80 P HA -0.210 nan 4.420 nan 0.000 0.216 80 P C 0.852 178.314 177.300 0.271 0.000 1.153 80 P CA 1.585 64.868 63.100 0.305 0.000 0.858 80 P CB 0.286 32.100 31.700 0.189 0.000 0.789 81 E N -0.952 119.337 120.200 0.149 0.000 2.511 81 E HA -0.121 4.230 4.350 0.002 0.000 0.196 81 E C 0.399 177.080 176.600 0.134 0.000 1.066 81 E CA 0.872 57.355 56.400 0.140 0.000 0.871 81 E CB -0.748 29.022 29.700 0.115 0.000 0.863 81 E HN 0.288 nan 8.360 nan 0.000 0.520 82 D N 0.404 120.831 120.400 0.046 0.000 2.340 82 D HA 0.048 4.689 4.640 0.002 0.000 0.220 82 D C -0.458 175.844 176.300 0.003 0.000 1.039 82 D CA 0.157 54.184 54.000 0.045 0.000 0.866 82 D CB -0.235 40.481 40.800 -0.139 0.000 0.913 82 D HN 0.118 nan 8.370 nan 0.000 0.523 83 F N 1.260 121.309 119.950 0.165 0.000 2.404 83 F HA 0.497 5.026 4.527 0.003 0.000 0.359 83 F C 0.792 176.663 175.800 0.118 0.000 1.134 83 F CA -0.433 57.654 58.000 0.145 0.000 1.160 83 F CB 0.631 39.683 39.000 0.085 0.000 1.186 83 F HN -0.183 nan 8.300 nan 0.000 0.526 84 A N 1.639 124.598 122.820 0.231 0.000 2.467 84 A HA 0.741 5.062 4.320 0.002 0.000 0.301 84 A C -0.839 176.750 177.584 0.008 0.000 1.126 84 A CA -0.867 51.206 52.037 0.059 0.000 0.632 84 A CB 0.661 19.603 19.000 -0.096 0.000 1.331 84 A HN 0.307 nan 8.150 nan 0.000 0.482 85 T N 0.749 115.233 114.554 -0.118 0.000 2.875 85 T HA 0.621 4.972 4.350 0.002 0.000 0.284 85 T C -1.355 173.113 174.700 -0.387 0.000 0.995 85 T CA 0.432 62.454 62.100 -0.130 0.000 1.060 85 T CB 0.298 69.104 68.868 -0.104 0.000 0.967 85 T HN 0.340 nan 8.240 nan 0.000 0.476 86 Y N 1.133 121.383 120.300 -0.083 0.000 2.393 86 Y HA 0.543 5.093 4.550 0.001 0.000 0.341 86 Y C -0.661 175.207 175.900 -0.054 0.000 0.988 86 Y CA -1.015 57.128 58.100 0.072 0.000 1.078 86 Y CB 1.308 39.869 38.460 0.168 0.000 1.203 86 Y HN 0.577 nan 8.280 nan 0.000 0.453 87 Y N 1.548 122.127 120.300 0.465 0.000 2.446 87 Y HA 0.553 5.103 4.550 0.001 0.000 0.345 87 Y C 0.169 176.242 175.900 0.288 0.000 0.984 87 Y CA -1.383 56.946 58.100 0.382 0.000 1.058 87 Y CB 1.368 40.035 38.460 0.346 0.000 1.220 87 Y HN 0.757 nan 8.280 nan 0.000 0.455 88 c N 1.321 119.940 118.600 0.032 0.000 2.335 88 c HA 0.815 5.386 4.570 0.002 0.000 0.363 88 c C -0.496 173.498 174.090 -0.160 0.000 1.198 88 c CA -0.635 55.321 56.329 -0.622 0.000 2.279 88 c CB 1.231 42.996 42.510 -1.241 0.000 2.334 88 c HN 0.905 nan 8.230 nan 0.000 0.559 89 Q N 0.951 120.548 119.800 -0.337 0.000 2.345 89 Q HA 0.517 4.858 4.340 0.002 0.000 0.275 89 Q C -1.545 174.191 176.000 -0.440 0.000 1.063 89 Q CA -0.159 55.415 55.803 -0.382 0.000 0.819 89 Q CB 2.202 30.713 28.738 -0.378 0.000 1.356 89 Q HN 0.937 nan 8.270 nan 0.000 0.418 90 Q N 1.220 120.774 119.800 -0.410 0.000 2.266 90 Q HA 0.420 4.761 4.340 0.002 0.000 0.261 90 Q C -0.753 175.069 176.000 -0.297 0.000 0.985 90 Q CA -0.289 55.258 55.803 -0.427 0.000 0.873 90 Q CB 1.194 29.740 28.738 -0.319 0.000 1.306 90 Q HN 0.813 nan 8.270 nan 0.000 0.447 91 H N -0.520 118.482 119.070 -0.112 0.000 3.007 91 H HA 0.189 4.746 4.556 0.001 0.000 0.251 91 H C 0.096 175.429 175.328 0.009 0.000 1.188 91 H CA -0.641 55.364 56.048 -0.073 0.000 1.017 91 H CB -0.597 29.112 29.762 -0.088 0.000 1.805 91 H HN 0.692 nan 8.280 nan 0.000 0.659 92 Y N 2.941 123.195 120.300 -0.077 0.000 2.151 92 Y HA -0.149 4.402 4.550 0.002 0.000 0.284 92 Y C 0.342 176.239 175.900 -0.005 0.000 1.166 92 Y CA 1.760 59.843 58.100 -0.029 0.000 1.163 92 Y CB 0.195 38.604 38.460 -0.085 0.000 0.974 92 Y HN 0.409 nan 8.280 nan 0.000 0.511 93 T N -3.048 111.528 114.554 0.035 0.000 2.858 93 T HA 0.418 4.769 4.350 0.002 0.000 0.285 93 T C -0.457 174.237 174.700 -0.010 0.000 1.052 93 T CA -0.833 61.244 62.100 -0.038 0.000 1.009 93 T CB 1.569 70.443 68.868 0.010 0.000 1.241 93 T HN -0.118 nan 8.240 nan 0.000 0.542 94 T N 3.127 117.668 114.554 -0.022 0.000 2.799 94 T HA 0.558 4.909 4.350 0.002 0.000 0.286 94 T C -2.387 172.310 174.700 -0.006 0.000 0.973 94 T CA -0.772 61.318 62.100 -0.016 0.000 1.035 94 T CB 0.647 69.501 68.868 -0.022 0.000 0.932 94 T HN 0.430 nan 8.240 nan 0.000 0.469 95 P HA 0.291 nan 4.420 nan 0.000 0.275 95 P C -2.596 174.690 177.300 -0.023 0.000 1.227 95 P CA -1.692 61.404 63.100 -0.007 0.000 0.781 95 P CB -0.212 31.491 31.700 0.005 0.000 0.906 96 P HA 0.052 nan 4.420 nan 0.000 0.268 96 P C -0.532 176.671 177.300 -0.163 0.000 1.204 96 P CA 0.298 63.325 63.100 -0.121 0.000 0.768 96 P CB 0.306 31.921 31.700 -0.141 0.000 0.842 97 T N 0.087 114.511 114.554 -0.216 0.000 2.900 97 T HA 0.677 5.028 4.350 0.002 0.000 0.295 97 T C -0.700 173.875 174.700 -0.207 0.000 1.044 97 T CA -0.626 61.407 62.100 -0.112 0.000 0.995 97 T CB 0.839 69.694 68.868 -0.022 0.000 1.072 97 T HN 0.039 nan 8.240 nan 0.000 0.473 98 F N 0.637 120.571 119.950 -0.026 0.000 2.458 98 F HA 0.684 5.212 4.527 0.002 0.000 0.330 98 F C 1.291 177.118 175.800 0.045 0.000 1.082 98 F CA -0.430 57.569 58.000 -0.001 0.000 0.995 98 F CB 1.620 40.596 39.000 -0.039 0.000 1.170 98 F HN 1.010 nan 8.300 nan 0.000 0.478 99 G N 0.726 109.690 108.800 0.274 0.000 2.606 99 G HA2 0.266 4.227 3.960 0.002 0.000 0.252 99 G HA3 0.266 4.227 3.960 0.002 0.000 0.252 99 G C 0.056 175.140 174.900 0.307 0.000 1.206 99 G CA -0.449 44.776 45.100 0.208 0.000 0.861 99 G HN 0.697 nan 8.290 nan 0.000 0.561 100 Q N -0.313 119.613 119.800 0.209 0.000 2.472 100 Q HA 0.357 4.698 4.340 0.002 0.000 0.208 100 Q C 1.186 177.301 176.000 0.190 0.000 0.958 100 Q CA 0.815 56.743 55.803 0.210 0.000 0.932 100 Q CB 0.161 28.975 28.738 0.128 0.000 1.007 100 Q HN 1.209 nan 8.270 nan 0.000 0.508 101 G N -0.785 108.044 108.800 0.049 0.000 2.629 101 G HA2 -0.046 3.915 3.960 0.002 0.000 0.686 101 G HA3 -0.046 3.915 3.960 0.002 0.000 0.686 101 G C -0.746 174.100 174.900 -0.089 0.000 1.232 101 G CA -0.671 44.241 45.100 -0.314 0.000 0.803 101 G HN -0.026 nan 8.290 nan 0.000 0.638 102 T N 1.141 115.649 114.554 -0.077 0.000 2.985 102 T HA 0.488 4.839 4.350 0.002 0.000 0.315 102 T C -0.060 174.693 174.700 0.089 0.000 1.001 102 T CA -0.600 61.532 62.100 0.053 0.000 1.016 102 T CB 1.513 70.454 68.868 0.121 0.000 0.993 102 T HN 0.738 nan 8.240 nan 0.000 0.454 103 K N 2.702 123.146 120.400 0.073 0.000 2.297 103 K HA 0.467 4.788 4.320 0.002 0.000 0.286 103 K C -0.687 176.005 176.600 0.154 0.000 1.053 103 K CA -0.368 55.985 56.287 0.109 0.000 0.940 103 K CB 0.534 33.081 32.500 0.078 0.000 1.019 103 K HN 0.337 nan 8.250 nan 0.000 0.475 104 V N 6.506 126.557 119.914 0.229 0.000 2.311 104 V HA 0.219 4.340 4.120 0.002 0.000 0.275 104 V C -0.318 175.995 176.094 0.365 0.000 1.022 104 V CA -0.537 61.909 62.300 0.244 0.000 0.830 104 V CB 0.579 32.532 31.823 0.218 0.000 1.012 104 V HN 0.890 nan 8.190 nan 0.000 0.452 105 E N 4.750 125.126 120.200 0.293 0.000 2.249 105 E HA 0.627 4.977 4.350 0.002 0.000 0.263 105 E C -0.641 176.030 176.600 0.119 0.000 0.950 105 E CA -1.028 55.502 56.400 0.218 0.000 0.827 105 E CB 2.931 32.681 29.700 0.082 0.000 1.220 105 E HN 0.484 nan 8.360 nan 0.000 0.411 106 I N 1.317 121.724 120.570 -0.271 0.000 2.396 106 I HA 0.077 4.248 4.170 0.002 0.000 0.292 106 I C -0.154 175.868 176.117 -0.157 0.000 0.999 106 I CA -0.759 60.292 61.300 -0.416 0.000 1.310 106 I CB 0.613 38.045 38.000 -0.947 0.000 1.404 106 I HN 0.453 nan 8.210 nan 0.000 0.496 107 K N 6.233 126.592 120.400 -0.069 0.000 2.402 107 K HA 0.282 4.603 4.320 0.002 0.000 0.285 107 K C 0.906 177.467 176.600 -0.065 0.000 1.054 107 K CA -0.138 56.124 56.287 -0.042 0.000 1.001 107 K CB 0.593 33.085 32.500 -0.012 0.000 0.946 107 K HN 0.747 nan 8.250 nan 0.000 0.473 108 R N 3.117 123.581 120.500 -0.060 0.000 2.062 108 R HA -0.066 4.275 4.340 0.002 0.000 0.231 108 R C 1.576 177.852 176.300 -0.040 0.000 1.136 108 R CA 1.974 58.038 56.100 -0.059 0.000 0.948 108 R CB -1.432 28.840 30.300 -0.048 0.000 0.845 108 R HN 0.934 nan 8.270 nan 0.000 0.430 109 T N 0.000 114.537 114.554 -0.028 0.000 3.816 109 T HA 0.000 4.351 4.350 0.002 0.000 0.228 109 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 109 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658