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 1xma_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDVIRGYVDT IILSLLIEGD SYGYEISKNI RIKTDELYVI KETTLYSAFA DATA SEQUENCE RLEKNGYIKS YYGEETXXKR RTYYRITPEG IKYYKQKCEE WELTKKVINK DATA SEQUENCE FVK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 D N 0.689 121.089 120.400 0.001 0.000 2.363 5 D HA 0.054 4.694 4.640 0.000 0.000 0.220 5 D C 1.632 177.930 176.300 -0.002 0.000 0.994 5 D CA 0.522 54.521 54.000 -0.002 0.000 0.890 5 D CB 0.121 40.922 40.800 0.001 0.000 0.906 5 D HN 0.181 nan 8.370 nan 0.000 0.530 6 V N 0.528 120.443 119.914 0.001 0.000 2.323 6 V HA -0.157 3.963 4.120 0.000 0.000 0.244 6 V C 2.165 178.264 176.094 0.008 0.000 1.041 6 V CA 0.846 63.159 62.300 0.022 0.000 1.025 6 V CB -0.251 31.591 31.823 0.032 0.000 0.656 6 V HN 0.194 nan 8.190 nan 0.000 0.451 7 I N 1.173 121.705 120.570 -0.063 0.000 2.454 7 I HA -0.191 3.979 4.170 0.000 0.000 0.254 7 I C 2.729 178.788 176.117 -0.096 0.000 1.156 7 I CA 1.895 63.107 61.300 -0.148 0.000 1.433 7 I CB -0.658 37.111 38.000 -0.387 0.000 1.082 7 I HN 0.259 nan 8.210 nan 0.000 0.432 8 R N 0.740 121.205 120.500 -0.059 0.000 2.119 8 R HA -0.174 4.166 4.340 0.000 0.000 0.246 8 R C 2.307 178.556 176.300 -0.086 0.000 1.146 8 R CA 1.801 57.871 56.100 -0.050 0.000 0.962 8 R CB -2.622 27.660 30.300 -0.031 0.000 0.863 8 R HN 0.593 nan 8.270 nan 0.000 0.442 9 G N -1.707 107.024 108.800 -0.114 0.000 2.479 9 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 9 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 9 G C 1.040 175.541 174.900 -0.666 0.000 1.115 9 G CA 1.139 46.047 45.100 -0.319 0.000 0.757 9 G HN 0.697 nan 8.290 nan 0.000 0.560 10 Y N -1.418 118.814 120.300 -0.112 0.000 2.563 10 Y HA 0.272 4.822 4.550 0.001 0.000 0.250 10 Y C 2.119 177.946 175.900 -0.122 0.000 1.126 10 Y CA -0.682 57.322 58.100 -0.159 0.000 1.231 10 Y CB 0.412 38.675 38.460 -0.328 0.000 1.288 10 Y HN -0.024 nan 8.280 nan 0.000 0.537 11 V N 0.409 120.317 119.914 -0.010 0.000 2.250 11 V HA -0.363 3.757 4.120 0.000 0.000 0.250 11 V C 1.757 177.872 176.094 0.034 0.000 1.060 11 V CA 2.499 64.802 62.300 0.005 0.000 1.030 11 V CB -0.264 31.553 31.823 -0.009 0.000 0.643 11 V HN 0.360 nan 8.190 nan 0.000 0.445 12 D N -0.352 120.085 120.400 0.063 0.000 2.117 12 D HA -0.118 4.522 4.640 0.000 0.000 0.197 12 D C 2.299 178.716 176.300 0.194 0.000 0.987 12 D CA 1.841 55.918 54.000 0.128 0.000 0.829 12 D CB -0.497 40.425 40.800 0.203 0.000 0.961 12 D HN 0.454 nan 8.370 nan 0.000 0.460 13 T N 0.987 115.664 114.554 0.205 0.000 2.788 13 T HA -0.051 4.299 4.350 0.000 0.000 0.268 13 T C 2.229 177.070 174.700 0.235 0.000 1.044 13 T CA 0.439 62.688 62.100 0.248 0.000 1.139 13 T CB -0.111 68.856 68.868 0.165 0.000 0.867 13 T HN 0.155 nan 8.240 nan 0.000 0.454 14 I N 0.496 121.142 120.570 0.125 0.000 2.226 14 I HA -0.132 4.038 4.170 0.000 0.000 0.245 14 I C 2.182 178.342 176.117 0.071 0.000 1.100 14 I CA 1.323 62.667 61.300 0.074 0.000 1.374 14 I CB -0.308 37.710 38.000 0.031 0.000 1.057 14 I HN 0.218 nan 8.210 nan 0.000 0.413 15 I N 0.258 120.869 120.570 0.068 0.000 2.252 15 I HA -0.289 3.882 4.170 0.000 0.000 0.245 15 I C 2.391 178.559 176.117 0.085 0.000 1.102 15 I CA 1.337 62.672 61.300 0.060 0.000 1.385 15 I CB -0.282 37.734 38.000 0.027 0.000 1.064 15 I HN 0.171 nan 8.210 nan 0.000 0.414 16 L N -0.113 121.180 121.223 0.116 0.000 2.083 16 L HA -0.233 4.107 4.340 0.000 0.000 0.209 16 L C 2.774 179.582 176.870 -0.102 0.000 1.083 16 L CA 1.488 56.374 54.840 0.077 0.000 0.752 16 L CB -0.668 41.505 42.059 0.190 0.000 0.899 16 L HN 0.302 nan 8.230 nan 0.000 0.433 17 S N 0.433 116.077 115.700 -0.093 0.000 2.359 17 S HA -0.193 4.277 4.470 0.000 0.000 0.224 17 S C 2.028 176.556 174.600 -0.120 0.000 1.035 17 S CA 1.362 59.435 58.200 -0.213 0.000 1.018 17 S CB -0.268 62.962 63.200 0.050 0.000 0.876 17 S HN 0.329 nan 8.310 nan 0.000 0.448 18 L N 0.802 122.004 121.223 -0.035 0.000 2.046 18 L HA -0.065 4.275 4.340 0.000 0.000 0.208 18 L C 2.539 179.409 176.870 0.001 0.000 1.077 18 L CA 1.133 55.965 54.840 -0.012 0.000 0.747 18 L CB -0.527 41.536 42.059 0.007 0.000 0.896 18 L HN 0.355 nan 8.230 nan 0.000 0.432 19 L N -0.508 120.725 121.223 0.016 0.000 2.141 19 L HA -0.210 4.130 4.340 0.000 0.000 0.209 19 L C 2.448 179.320 176.870 0.003 0.000 1.094 19 L CA 1.119 55.988 54.840 0.047 0.000 0.763 19 L CB -0.314 41.799 42.059 0.090 0.000 0.908 19 L HN 0.254 nan 8.230 nan 0.000 0.437 20 I N -0.210 120.312 120.570 -0.079 0.000 2.286 20 I HA -0.272 3.898 4.170 0.000 0.000 0.248 20 I C 2.175 178.259 176.117 -0.054 0.000 1.115 20 I CA 1.317 62.554 61.300 -0.105 0.000 1.392 20 I CB -0.197 37.655 38.000 -0.246 0.000 1.065 20 I HN 0.283 nan 8.210 nan 0.000 0.418 21 E N 0.538 120.713 120.200 -0.042 0.000 2.347 21 E HA 0.120 4.470 4.350 0.000 0.000 0.196 21 E C 0.782 177.389 176.600 0.011 0.000 1.008 21 E CA 0.451 56.843 56.400 -0.015 0.000 0.852 21 E CB 0.138 29.831 29.700 -0.012 0.000 0.783 21 E HN 0.551 nan 8.360 nan 0.000 0.505 22 G N 0.800 109.617 108.800 0.028 0.000 2.358 22 G HA2 0.012 3.972 3.960 0.000 0.000 0.301 22 G HA3 0.012 3.972 3.960 0.000 0.000 0.301 22 G C -1.762 173.194 174.900 0.094 0.000 1.539 22 G CA -1.116 44.017 45.100 0.055 0.000 0.893 22 G HN -0.129 nan 8.290 nan 0.000 0.636 23 D N -0.072 120.404 120.400 0.126 0.000 2.478 23 D HA 0.476 5.116 4.640 0.000 0.000 0.234 23 D C 0.628 177.065 176.300 0.229 0.000 1.154 23 D CA 1.264 55.381 54.000 0.195 0.000 0.874 23 D CB 1.485 42.428 40.800 0.237 0.000 1.198 23 D HN 0.494 nan 8.370 nan 0.000 0.455 24 S N -0.014 115.856 115.700 0.283 0.000 2.752 24 S HA 0.717 5.187 4.470 0.000 0.000 0.284 24 S C -1.824 172.990 174.600 0.356 0.000 1.189 24 S CA -0.797 57.581 58.200 0.297 0.000 0.835 24 S CB 0.685 63.965 63.200 0.132 0.000 1.192 24 S HN 0.458 nan 8.310 nan 0.000 0.506 25 Y N -2.020 118.355 120.300 0.126 0.000 2.689 25 Y HA 0.717 5.268 4.550 0.001 0.000 0.333 25 Y C 0.974 177.002 175.900 0.214 0.000 1.190 25 Y CA -0.553 57.558 58.100 0.019 0.000 1.063 25 Y CB 0.306 38.589 38.460 -0.296 0.000 1.294 25 Y HN 0.649 nan 8.280 nan 0.000 0.466 26 G N 0.503 109.559 108.800 0.425 0.000 2.545 26 G HA2 -0.369 3.591 3.960 0.000 0.000 0.217 26 G HA3 -0.369 3.591 3.960 0.000 0.000 0.217 26 G C 1.158 176.190 174.900 0.219 0.000 1.218 26 G CA 1.519 46.969 45.100 0.584 0.000 0.787 26 G HN 0.867 nan 8.290 nan 0.000 0.571 27 Y N 1.377 121.748 120.300 0.119 0.000 2.151 27 Y HA -0.192 4.358 4.550 0.001 0.000 0.284 27 Y C 2.685 178.460 175.900 -0.208 0.000 1.166 27 Y CA 2.478 60.578 58.100 -0.001 0.000 1.163 27 Y CB -0.287 38.257 38.460 0.139 0.000 0.974 27 Y HN 0.408 nan 8.280 nan 0.000 0.511 28 E N -0.002 119.769 120.200 -0.716 0.000 2.072 28 E HA -0.180 4.171 4.350 0.000 0.000 0.191 28 E C 2.161 178.512 176.600 -0.416 0.000 0.985 28 E CA 1.445 57.431 56.400 -0.691 0.000 0.801 28 E CB -0.303 28.890 29.700 -0.846 0.000 0.750 28 E HN 0.637 nan 8.360 nan 0.000 0.452 29 I N 0.432 120.840 120.570 -0.270 0.000 2.179 29 I HA -0.286 3.885 4.170 0.000 0.000 0.242 29 I C 2.675 178.681 176.117 -0.185 0.000 1.088 29 I CA 1.194 62.419 61.300 -0.125 0.000 1.357 29 I CB -0.325 37.705 38.000 0.050 0.000 1.051 29 I HN 0.149 nan 8.210 nan 0.000 0.409 30 S N 0.654 116.213 115.700 -0.234 0.000 2.359 30 S HA -0.294 4.176 4.470 0.000 0.000 0.224 30 S C 2.198 176.624 174.600 -0.289 0.000 1.035 30 S CA 1.901 59.941 58.200 -0.267 0.000 1.018 30 S CB -0.258 62.789 63.200 -0.255 0.000 0.876 30 S HN 0.337 nan 8.310 nan 0.000 0.448 31 K N 0.507 120.667 120.400 -0.399 0.000 2.057 31 K HA -0.116 4.205 4.320 0.000 0.000 0.207 31 K C 1.879 178.347 176.600 -0.222 0.000 1.049 31 K CA 1.598 57.670 56.287 -0.359 0.000 0.931 31 K CB -0.307 31.872 32.500 -0.536 0.000 0.714 31 K HN 0.331 nan 8.250 nan 0.000 0.440 32 N N 1.072 119.652 118.700 -0.201 0.000 2.166 32 N HA -0.123 4.617 4.740 0.000 0.000 0.186 32 N C 1.897 177.353 175.510 -0.091 0.000 1.019 32 N CA 1.119 54.096 53.050 -0.122 0.000 0.856 32 N CB -0.179 38.248 38.487 -0.100 0.000 0.993 32 N HN 0.262 nan 8.380 nan 0.000 0.426 33 I N 1.035 121.541 120.570 -0.106 0.000 2.113 33 I HA -0.264 3.907 4.170 0.000 0.000 0.238 33 I C 2.560 178.630 176.117 -0.078 0.000 1.070 33 I CA 1.030 62.285 61.300 -0.074 0.000 1.332 33 I CB -0.227 37.713 38.000 -0.101 0.000 1.044 33 I HN 0.065 nan 8.210 nan 0.000 0.402 34 R N 0.705 121.128 120.500 -0.128 0.000 2.115 34 R HA -0.228 4.112 4.340 0.000 0.000 0.239 34 R C 2.360 178.621 176.300 -0.064 0.000 1.133 34 R CA 2.120 58.156 56.100 -0.107 0.000 0.935 34 R CB -0.593 29.634 30.300 -0.122 0.000 0.853 34 R HN 0.330 nan 8.270 nan 0.000 0.433 35 I N 0.427 120.956 120.570 -0.068 0.000 2.127 35 I HA -0.321 3.849 4.170 0.000 0.000 0.241 35 I C 2.589 178.689 176.117 -0.028 0.000 1.075 35 I CA 1.450 62.724 61.300 -0.044 0.000 1.334 35 I CB -0.238 37.733 38.000 -0.048 0.000 1.040 35 I HN 0.175 nan 8.210 nan 0.000 0.405 36 K N 0.295 120.678 120.400 -0.028 0.000 2.097 36 K HA -0.178 4.142 4.320 0.000 0.000 0.206 36 K C 1.873 178.471 176.600 -0.003 0.000 1.049 36 K CA 1.908 58.187 56.287 -0.014 0.000 0.933 36 K CB -0.073 32.419 32.500 -0.014 0.000 0.717 36 K HN 0.471 nan 8.250 nan 0.000 0.442 37 T N -2.251 112.305 114.554 0.003 0.000 3.129 37 T HA -0.004 4.346 4.350 0.000 0.000 0.251 37 T C 0.128 174.834 174.700 0.011 0.000 1.117 37 T CA 0.457 62.567 62.100 0.018 0.000 1.034 37 T CB -0.210 68.692 68.868 0.056 0.000 0.968 37 T HN 0.316 nan 8.240 nan 0.000 0.526 38 D N 2.233 122.632 120.400 -0.002 0.000 2.740 38 D HA -0.199 4.441 4.640 0.000 0.000 0.231 38 D C 0.439 176.737 176.300 -0.004 0.000 1.194 38 D CA 1.092 55.089 54.000 -0.005 0.000 0.673 38 D CB -1.141 39.659 40.800 -0.000 0.000 0.995 38 D HN 0.562 nan 8.370 nan 0.000 0.411 39 E N -2.166 118.026 120.200 -0.012 0.000 4.086 39 E HA -0.269 4.081 4.350 0.000 0.000 0.363 39 E C 1.611 178.213 176.600 0.004 0.000 0.616 39 E CA 1.291 57.681 56.400 -0.017 0.000 1.293 39 E CB -1.561 28.131 29.700 -0.015 0.000 1.747 39 E HN 0.590 nan 8.360 nan 0.000 0.405 40 L N -0.561 120.679 121.223 0.028 0.000 2.046 40 L HA -0.101 4.240 4.340 0.000 0.000 0.208 40 L C 1.298 178.243 176.870 0.126 0.000 1.077 40 L CA 1.444 56.318 54.840 0.057 0.000 0.747 40 L CB -0.172 41.916 42.059 0.048 0.000 0.896 40 L HN 0.103 nan 8.230 nan 0.000 0.432 41 Y N 0.225 120.500 120.300 -0.042 0.000 2.328 41 Y HA 0.463 5.013 4.550 0.000 0.000 0.336 41 Y C -0.502 175.361 175.900 -0.061 0.000 0.960 41 Y CA -1.974 56.095 58.100 -0.052 0.000 1.134 41 Y CB 1.473 39.896 38.460 -0.061 0.000 1.166 41 Y HN -0.213 nan 8.280 nan 0.000 0.464 42 V N 7.094 126.691 119.914 -0.529 0.000 2.349 42 V HA 0.487 4.607 4.120 0.000 0.000 0.284 42 V C -0.317 175.320 176.094 -0.763 0.000 1.014 42 V CA -0.971 61.001 62.300 -0.546 0.000 0.826 42 V CB 0.789 32.460 31.823 -0.253 0.000 1.009 42 V HN 0.842 nan 8.190 nan 0.000 0.431 43 I N 4.687 124.725 120.570 -0.886 0.000 2.710 43 I HA 0.222 4.392 4.170 0.000 0.000 0.286 43 I C 0.786 176.689 176.117 -0.357 0.000 1.181 43 I CA 0.213 61.132 61.300 -0.636 0.000 1.430 43 I CB 0.501 38.237 38.000 -0.440 0.000 1.367 43 I HN 0.733 nan 8.210 nan 0.000 0.577 44 K N 5.977 126.230 120.400 -0.244 0.000 2.270 44 K HA 0.033 4.354 4.320 0.000 0.000 0.276 44 K C 0.858 177.321 176.600 -0.229 0.000 1.023 44 K CA -0.124 56.054 56.287 -0.181 0.000 0.955 44 K CB 0.973 33.409 32.500 -0.106 0.000 0.975 44 K HN 0.611 nan 8.250 nan 0.000 0.471 45 E N 1.481 121.555 120.200 -0.209 0.000 2.147 45 E HA -0.268 4.082 4.350 0.000 0.000 0.199 45 E C 1.307 177.742 176.600 -0.275 0.000 1.005 45 E CA 2.373 58.598 56.400 -0.292 0.000 0.810 45 E CB 0.158 29.800 29.700 -0.098 0.000 0.736 45 E HN 0.791 nan 8.360 nan 0.000 0.460 46 T N -2.609 111.877 114.554 -0.113 0.000 2.812 46 T HA -0.084 4.267 4.350 0.000 0.000 0.264 46 T C 2.012 176.665 174.700 -0.079 0.000 1.042 46 T CA 1.460 63.540 62.100 -0.034 0.000 1.140 46 T CB -0.801 68.067 68.868 -0.001 0.000 0.870 46 T HN 0.051 nan 8.240 nan 0.000 0.445 47 T N 2.566 117.050 114.554 -0.117 0.000 2.759 47 T HA -0.037 4.313 4.350 0.000 0.000 0.269 47 T C 1.797 176.368 174.700 -0.215 0.000 1.042 47 T CA 1.429 63.456 62.100 -0.122 0.000 1.140 47 T CB -0.537 68.277 68.868 -0.090 0.000 0.864 47 T HN 0.257 nan 8.240 nan 0.000 0.455 48 L N -0.166 120.835 121.223 -0.371 0.000 2.072 48 L HA 0.039 4.380 4.340 0.000 0.000 0.205 48 L C 2.001 178.504 176.870 -0.612 0.000 1.079 48 L CA 1.601 56.076 54.840 -0.608 0.000 0.752 48 L CB -0.592 41.013 42.059 -0.756 0.000 0.906 48 L HN 0.166 nan 8.230 nan 0.000 0.436 49 Y N -0.558 119.633 120.300 -0.182 0.000 2.395 49 Y HA 0.000 4.551 4.550 0.001 0.000 0.293 49 Y C 2.740 178.641 175.900 0.002 0.000 1.123 49 Y CA 0.713 58.810 58.100 -0.005 0.000 1.227 49 Y CB -1.159 37.358 38.460 0.095 0.000 1.012 49 Y HN 0.202 nan 8.280 nan 0.000 0.552 50 S N 0.110 115.852 115.700 0.071 0.000 2.368 50 S HA -0.184 4.286 4.470 0.000 0.000 0.225 50 S C 2.363 176.962 174.600 -0.002 0.000 1.030 50 S CA 1.101 59.322 58.200 0.035 0.000 0.999 50 S CB -0.602 62.598 63.200 0.000 0.000 0.844 50 S HN 0.483 nan 8.310 nan 0.000 0.459 51 A N 1.191 123.959 122.820 -0.087 0.000 1.897 51 A HA 0.063 4.384 4.320 0.000 0.000 0.215 51 A C 1.796 179.350 177.584 -0.051 0.000 1.181 51 A CA 0.980 52.955 52.037 -0.103 0.000 0.620 51 A CB -0.802 18.086 19.000 -0.186 0.000 0.821 51 A HN 0.389 nan 8.150 nan 0.000 0.443 52 F N 0.460 120.351 119.950 -0.099 0.000 2.120 52 F HA -0.184 4.344 4.527 0.000 0.000 0.300 52 F C 2.788 178.497 175.800 -0.151 0.000 1.095 52 F CA 0.624 58.472 58.000 -0.254 0.000 1.249 52 F CB -1.043 37.790 39.000 -0.277 0.000 0.995 52 F HN 0.283 nan 8.300 nan 0.000 0.480 53 A N -0.384 122.535 122.820 0.164 0.000 1.897 53 A HA -0.149 4.171 4.320 0.000 0.000 0.215 53 A C 2.397 180.004 177.584 0.039 0.000 1.181 53 A CA 1.439 53.540 52.037 0.108 0.000 0.620 53 A CB -0.676 18.388 19.000 0.106 0.000 0.821 53 A HN 0.329 nan 8.150 nan 0.000 0.443 54 R N -0.260 120.247 120.500 0.012 0.000 2.073 54 R HA 0.024 4.365 4.340 0.000 0.000 0.229 54 R C 1.870 178.118 176.300 -0.087 0.000 1.120 54 R CA 1.253 57.330 56.100 -0.039 0.000 0.967 54 R CB -0.398 29.882 30.300 -0.034 0.000 0.862 54 R HN 0.468 nan 8.270 nan 0.000 0.436 55 L N 0.642 121.845 121.223 -0.033 0.000 2.083 55 L HA -0.164 4.176 4.340 0.000 0.000 0.209 55 L C 2.604 179.436 176.870 -0.064 0.000 1.083 55 L CA 1.775 56.605 54.840 -0.017 0.000 0.752 55 L CB -0.381 41.732 42.059 0.090 0.000 0.899 55 L HN 0.401 nan 8.230 nan 0.000 0.433 56 E N 0.402 120.594 120.200 -0.012 0.000 2.072 56 E HA -0.250 4.100 4.350 0.000 0.000 0.190 56 E C 2.244 178.818 176.600 -0.042 0.000 0.982 56 E CA 0.882 57.294 56.400 0.019 0.000 0.803 56 E CB 0.090 29.852 29.700 0.103 0.000 0.755 56 E HN 0.237 nan 8.360 nan 0.000 0.453 57 K N 0.404 120.766 120.400 -0.063 0.000 2.044 57 K HA -0.205 4.116 4.320 0.000 0.000 0.210 57 K C 1.398 177.881 176.600 -0.195 0.000 1.049 57 K CA 1.787 58.017 56.287 -0.095 0.000 0.927 57 K CB -0.119 32.335 32.500 -0.078 0.000 0.713 57 K HN 0.108 nan 8.250 nan 0.000 0.443 58 N N -0.088 118.398 118.700 -0.357 0.000 2.521 58 N HA -0.008 4.733 4.740 0.000 0.000 0.188 58 N C 0.609 175.694 175.510 -0.708 0.000 1.146 58 N CA 1.126 53.773 53.050 -0.672 0.000 0.893 58 N CB 0.397 38.191 38.487 -1.154 0.000 0.975 58 N HN 0.523 nan 8.380 nan 0.000 0.451 59 G N 0.250 108.843 108.800 -0.345 0.000 2.198 59 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 59 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 59 G C 0.199 175.137 174.900 0.062 0.000 1.042 59 G CA 0.180 45.212 45.100 -0.114 0.000 0.791 59 G HN 0.340 nan 8.290 nan 0.000 0.502 60 Y N -0.577 119.725 120.300 0.002 0.000 2.507 60 Y HA 0.423 4.974 4.550 0.001 0.000 0.263 60 Y C 1.750 177.688 175.900 0.064 0.000 1.093 60 Y CA -0.158 57.953 58.100 0.019 0.000 1.285 60 Y CB 0.241 38.675 38.460 -0.042 0.000 1.115 60 Y HN 0.680 nan 8.280 nan 0.000 0.533 61 I N -2.868 117.830 120.570 0.213 0.000 2.994 61 I HA 0.597 4.768 4.170 0.000 0.000 0.306 61 I C -1.075 175.164 176.117 0.204 0.000 1.195 61 I CA -1.331 60.093 61.300 0.207 0.000 1.001 61 I CB 2.726 40.846 38.000 0.200 0.000 1.244 61 I HN -0.431 nan 8.210 nan 0.000 0.437 62 K N 3.076 123.612 120.400 0.227 0.000 2.270 62 K HA 0.441 4.761 4.320 0.000 0.000 0.255 62 K C -0.580 176.133 176.600 0.188 0.000 0.936 62 K CA -0.531 55.874 56.287 0.197 0.000 0.809 62 K CB 2.259 34.847 32.500 0.147 0.000 1.131 62 K HN 0.890 nan 8.250 nan 0.000 0.427 63 S N 2.061 117.789 115.700 0.047 0.000 2.586 63 S HA 0.602 5.072 4.470 0.000 0.000 0.274 63 S C -0.322 174.173 174.600 -0.175 0.000 1.281 63 S CA -0.515 57.463 58.200 -0.370 0.000 1.035 63 S CB 0.262 63.123 63.200 -0.564 0.000 0.962 63 S HN 0.573 nan 8.310 nan 0.000 0.512 64 Y N -1.137 118.894 120.300 -0.449 0.000 2.677 64 Y HA 0.779 5.329 4.550 0.000 0.000 0.334 64 Y C -1.843 173.793 175.900 -0.440 0.000 1.154 64 Y CA -1.905 56.023 58.100 -0.287 0.000 1.070 64 Y CB 0.805 39.216 38.460 -0.081 0.000 1.294 64 Y HN 0.585 nan 8.280 nan 0.000 0.475 65 Y N 0.865 121.250 120.300 0.141 0.000 2.409 65 Y HA 0.669 5.219 4.550 0.001 0.000 0.343 65 Y C 0.754 176.751 175.900 0.161 0.000 0.973 65 Y CA -0.760 57.368 58.100 0.046 0.000 1.064 65 Y CB 2.157 40.612 38.460 -0.007 0.000 1.207 65 Y HN 1.014 nan 8.280 nan 0.000 0.452 66 G N 1.334 110.305 108.800 0.285 0.000 2.553 66 G HA2 0.256 4.216 3.960 0.000 0.000 0.278 66 G HA3 0.256 4.216 3.960 0.000 0.000 0.278 66 G C -0.584 174.403 174.900 0.145 0.000 1.349 66 G CA -0.734 44.523 45.100 0.262 0.000 1.037 66 G HN 0.662 nan 8.290 nan 0.000 0.508 67 E N -0.215 120.041 120.200 0.093 0.000 2.404 67 E HA 0.066 4.416 4.350 0.000 0.000 0.261 67 E C -0.002 176.611 176.600 0.022 0.000 1.074 67 E CA 0.024 56.452 56.400 0.048 0.000 0.917 67 E CB 1.049 30.768 29.700 0.032 0.000 0.965 67 E HN 0.496 nan 8.360 nan 0.000 0.433 68 E N 2.025 122.228 120.200 0.005 0.000 2.104 68 E HA 0.039 4.390 4.350 0.000 0.000 0.278 68 E C -0.895 175.696 176.600 -0.016 0.000 1.127 68 E CA 0.100 56.492 56.400 -0.013 0.000 0.897 68 E CB 0.418 30.105 29.700 -0.022 0.000 1.043 68 E HN 0.330 nan 8.360 nan 0.000 0.410 73 R N 1.255 121.740 120.500 -0.025 0.000 2.599 73 R HA 0.363 4.703 4.340 0.000 0.000 0.295 73 R C -0.562 175.723 176.300 -0.025 0.000 0.963 73 R CA -1.095 55.007 56.100 0.003 0.000 0.883 73 R CB 2.391 32.731 30.300 0.068 0.000 1.171 73 R HN 0.609 nan 8.270 nan 0.000 0.450 74 R N 1.204 121.616 120.500 -0.146 0.000 2.590 74 R HA 0.092 4.433 4.340 0.000 0.000 0.274 74 R C -0.801 175.192 176.300 -0.511 0.000 1.061 74 R CA 0.336 56.199 56.100 -0.397 0.000 1.081 74 R CB 0.722 30.613 30.300 -0.682 0.000 0.984 74 R HN 0.470 nan 8.270 nan 0.000 0.448 75 T N 5.118 119.299 114.554 -0.622 0.000 2.753 75 T HA 0.253 4.603 4.350 0.000 0.000 0.297 75 T C -0.996 173.094 174.700 -1.016 0.000 0.981 75 T CA -0.215 61.370 62.100 -0.859 0.000 0.956 75 T CB 0.084 68.527 68.868 -0.708 0.000 0.936 75 T HN 0.374 nan 8.240 nan 0.000 0.463 76 Y N 1.773 121.456 120.300 -1.028 0.000 2.335 76 Y HA 0.518 5.068 4.550 0.000 0.000 0.323 76 Y C -0.097 175.094 175.900 -1.181 0.000 1.224 76 Y CA -0.882 56.618 58.100 -1.000 0.000 1.241 76 Y CB 0.996 38.616 38.460 -1.400 0.000 1.235 76 Y HN 0.543 nan 8.280 nan 0.000 0.492 77 Y N 0.931 121.098 120.300 -0.222 0.000 2.446 77 Y HA 0.546 5.097 4.550 0.000 0.000 0.345 77 Y C -0.218 175.740 175.900 0.098 0.000 0.984 77 Y CA -1.187 56.853 58.100 -0.101 0.000 1.058 77 Y CB 1.927 40.281 38.460 -0.178 0.000 1.220 77 Y HN 0.408 nan 8.280 nan 0.000 0.455 78 R N 3.974 124.667 120.500 0.321 0.000 2.561 78 R HA 0.520 4.860 4.340 0.000 0.000 0.297 78 R C -1.165 175.257 176.300 0.204 0.000 0.969 78 R CA -0.744 55.514 56.100 0.263 0.000 0.879 78 R CB 1.323 31.780 30.300 0.261 0.000 1.178 78 R HN 0.925 nan 8.270 nan 0.000 0.445 79 I N 4.032 124.696 120.570 0.157 0.000 2.752 79 I HA -0.007 4.164 4.170 0.000 0.000 0.287 79 I C 0.345 176.533 176.117 0.119 0.000 1.188 79 I CA 0.557 61.936 61.300 0.133 0.000 1.427 79 I CB 0.976 39.025 38.000 0.083 0.000 1.365 79 I HN 0.850 nan 8.210 nan 0.000 0.585 80 T N 3.569 118.204 114.554 0.136 0.000 2.912 80 T HA 0.432 4.782 4.350 0.000 0.000 0.280 80 T C -1.898 172.865 174.700 0.105 0.000 0.989 80 T CA -1.571 60.601 62.100 0.120 0.000 0.995 80 T CB 1.359 70.312 68.868 0.141 0.000 1.077 80 T HN 0.380 nan 8.240 nan 0.000 0.531 81 P HA -0.074 nan 4.420 nan 0.000 0.216 81 P C 1.568 178.926 177.300 0.097 0.000 1.150 81 P CA 0.862 64.010 63.100 0.079 0.000 0.837 81 P CB 0.092 31.832 31.700 0.066 0.000 0.786 82 E N -0.639 119.639 120.200 0.130 0.000 2.110 82 E HA -0.094 4.257 4.350 0.000 0.000 0.193 82 E C 2.282 178.958 176.600 0.126 0.000 0.988 82 E CA 1.490 57.990 56.400 0.168 0.000 0.804 82 E CB -1.146 28.704 29.700 0.251 0.000 0.745 82 E HN 0.250 nan 8.360 nan 0.000 0.458 83 G N 1.350 110.244 108.800 0.157 0.000 2.440 83 G HA2 -0.232 3.729 3.960 0.000 0.000 0.218 83 G HA3 -0.232 3.729 3.960 0.000 0.000 0.218 83 G C 1.760 176.701 174.900 0.070 0.000 1.154 83 G CA 0.749 45.888 45.100 0.065 0.000 0.767 83 G HN 0.216 nan 8.290 nan 0.000 0.552 84 I N 0.388 121.012 120.570 0.090 0.000 2.226 84 I HA -0.161 4.009 4.170 0.000 0.000 0.245 84 I C 2.801 178.996 176.117 0.129 0.000 1.100 84 I CA 1.209 62.574 61.300 0.107 0.000 1.374 84 I CB -0.189 37.852 38.000 0.068 0.000 1.057 84 I HN 0.103 nan 8.210 nan 0.000 0.413 85 K N 0.156 120.607 120.400 0.086 0.000 2.032 85 K HA -0.259 4.061 4.320 0.000 0.000 0.209 85 K C 2.269 178.893 176.600 0.039 0.000 1.048 85 K CA 2.046 58.373 56.287 0.067 0.000 0.927 85 K CB -0.509 32.034 32.500 0.072 0.000 0.712 85 K HN 0.301 nan 8.250 nan 0.000 0.441 86 Y N 0.454 120.652 120.300 -0.170 0.000 2.181 86 Y HA -0.345 4.206 4.550 0.001 0.000 0.288 86 Y C 2.353 178.168 175.900 -0.142 0.000 1.146 86 Y CA 1.596 59.529 58.100 -0.279 0.000 1.164 86 Y CB -0.429 37.537 38.460 -0.823 0.000 0.982 86 Y HN 0.120 nan 8.280 nan 0.000 0.515 87 Y N 1.519 121.735 120.300 -0.140 0.000 2.114 87 Y HA -0.313 4.237 4.550 0.000 0.000 0.282 87 Y C 2.118 177.938 175.900 -0.135 0.000 1.165 87 Y CA 2.476 60.497 58.100 -0.132 0.000 1.148 87 Y CB -0.375 38.071 38.460 -0.022 0.000 0.972 87 Y HN 0.075 nan 8.280 nan 0.000 0.504 88 K N -0.647 119.695 120.400 -0.097 0.000 2.288 88 K HA -0.167 4.153 4.320 0.000 0.000 0.201 88 K C 2.031 178.529 176.600 -0.171 0.000 1.048 88 K CA 1.083 57.289 56.287 -0.136 0.000 0.956 88 K CB -0.112 32.410 32.500 0.036 0.000 0.746 88 K HN 0.295 nan 8.250 nan 0.000 0.461 89 Q N 1.646 121.336 119.800 -0.183 0.000 2.123 89 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 89 Q C 1.714 177.584 176.000 -0.217 0.000 0.966 89 Q CA 1.500 57.203 55.803 -0.166 0.000 0.845 89 Q CB 0.183 28.843 28.738 -0.130 0.000 0.907 89 Q HN -0.043 nan 8.270 nan 0.000 0.439 90 K N -0.537 119.641 120.400 -0.370 0.000 2.217 90 K HA -0.019 4.301 4.320 0.000 0.000 0.202 90 K C 2.107 178.654 176.600 -0.088 0.000 1.051 90 K CA 0.857 56.983 56.287 -0.269 0.000 0.952 90 K CB -0.496 31.733 32.500 -0.452 0.000 0.736 90 K HN 0.294 nan 8.250 nan 0.000 0.453 91 C N 1.133 120.272 119.300 -0.268 0.000 2.432 91 C HA -0.068 4.393 4.460 0.000 0.000 0.277 91 C C 2.517 177.497 174.990 -0.018 0.000 1.249 91 C CA 0.646 59.565 59.018 -0.165 0.000 1.725 91 C CB -0.535 27.034 27.740 -0.284 0.000 2.028 91 C HN 0.533 nan 8.230 nan 0.000 0.477 92 E N 0.364 120.532 120.200 -0.052 0.000 2.058 92 E HA -0.260 4.090 4.350 0.000 0.000 0.194 92 E C 2.203 178.805 176.600 0.004 0.000 0.997 92 E CA 1.205 57.589 56.400 -0.027 0.000 0.801 92 E CB -0.378 29.300 29.700 -0.037 0.000 0.746 92 E HN 0.674 nan 8.360 nan 0.000 0.450 93 E N 0.611 120.832 120.200 0.035 0.000 2.097 93 E HA -0.221 4.130 4.350 0.000 0.000 0.196 93 E C 1.870 178.579 176.600 0.182 0.000 1.000 93 E CA 1.134 57.590 56.400 0.093 0.000 0.804 93 E CB -0.243 29.515 29.700 0.097 0.000 0.740 93 E HN 0.467 nan 8.360 nan 0.000 0.454 94 W N 1.425 122.735 121.300 0.016 0.000 2.355 94 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 94 W C 1.628 178.079 176.519 -0.113 0.000 1.206 94 W CA 1.145 58.421 57.345 -0.114 0.000 1.284 94 W CB 0.022 29.247 29.460 -0.392 0.000 1.145 94 W HN 0.062 nan 8.180 nan 0.000 0.502 95 E N 1.027 121.085 120.200 -0.238 0.000 2.058 95 E HA -0.229 4.122 4.350 0.000 0.000 0.194 95 E C 2.273 178.710 176.600 -0.272 0.000 0.997 95 E CA 1.573 57.779 56.400 -0.323 0.000 0.801 95 E CB -1.031 28.579 29.700 -0.149 0.000 0.746 95 E HN 0.445 nan 8.360 nan 0.000 0.450 96 L N 0.722 121.854 121.223 -0.152 0.000 2.046 96 L HA -0.174 4.167 4.340 0.000 0.000 0.208 96 L C 2.555 179.349 176.870 -0.126 0.000 1.077 96 L CA 1.480 56.254 54.840 -0.109 0.000 0.747 96 L CB -0.756 41.275 42.059 -0.046 0.000 0.896 96 L HN 0.134 nan 8.230 nan 0.000 0.432 97 T N -0.434 114.042 114.554 -0.130 0.000 2.684 97 T HA -0.207 4.144 4.350 0.000 0.000 0.267 97 T C 1.922 176.463 174.700 -0.265 0.000 1.036 97 T CA 1.294 63.324 62.100 -0.117 0.000 1.148 97 T CB -0.103 68.783 68.868 0.030 0.000 0.863 97 T HN 0.273 nan 8.240 nan 0.000 0.436 98 K N 0.912 120.980 120.400 -0.554 0.000 2.032 98 K HA -0.137 4.183 4.320 0.000 0.000 0.209 98 K C 2.411 178.833 176.600 -0.298 0.000 1.048 98 K CA 1.265 57.215 56.287 -0.562 0.000 0.927 98 K CB -0.188 31.833 32.500 -0.798 0.000 0.712 98 K HN 0.279 nan 8.250 nan 0.000 0.441 99 K N 1.156 121.407 120.400 -0.249 0.000 2.020 99 K HA -0.195 4.125 4.320 0.000 0.000 0.212 99 K C 2.006 178.538 176.600 -0.112 0.000 1.050 99 K CA 1.745 57.935 56.287 -0.162 0.000 0.929 99 K CB -0.160 32.260 32.500 -0.134 0.000 0.714 99 K HN -0.076 nan 8.250 nan 0.000 0.443 100 V N 1.533 121.407 119.914 -0.067 0.000 2.255 100 V HA -0.283 3.838 4.120 0.000 0.000 0.247 100 V C 2.353 178.519 176.094 0.120 0.000 1.051 100 V CA 2.147 64.468 62.300 0.035 0.000 1.018 100 V CB -0.371 31.489 31.823 0.061 0.000 0.641 100 V HN 0.353 nan 8.190 nan 0.000 0.445 101 I N 0.273 120.881 120.570 0.062 0.000 2.315 101 I HA -0.166 4.004 4.170 0.000 0.000 0.248 101 I C 2.210 178.370 176.117 0.072 0.000 1.117 101 I CA 1.138 62.506 61.300 0.113 0.000 1.404 101 I CB -0.549 37.473 38.000 0.036 0.000 1.071 101 I HN 0.325 nan 8.210 nan 0.000 0.419 102 N N 1.049 119.725 118.700 -0.040 0.000 2.364 102 N HA -0.197 4.543 4.740 0.000 0.000 0.183 102 N C 1.738 177.180 175.510 -0.114 0.000 1.022 102 N CA 0.963 53.969 53.050 -0.073 0.000 0.883 102 N CB -0.270 38.148 38.487 -0.115 0.000 0.965 102 N HN 0.169 nan 8.380 nan 0.000 0.438 103 K N -0.133 120.153 120.400 -0.190 0.000 2.209 103 K HA 0.012 4.333 4.320 0.000 0.000 0.204 103 K C 1.001 177.253 176.600 -0.580 0.000 1.048 103 K CA 1.139 57.151 56.287 -0.458 0.000 0.940 103 K CB -0.075 32.001 32.500 -0.707 0.000 0.729 103 K HN 0.156 nan 8.250 nan 0.000 0.451 104 F N -1.687 118.241 119.950 -0.036 0.000 2.577 104 F HA 0.234 4.762 4.527 0.001 0.000 0.276 104 F C 0.392 176.178 175.800 -0.024 0.000 1.032 104 F CA -0.426 57.558 58.000 -0.027 0.000 1.297 104 F CB 0.251 39.237 39.000 -0.023 0.000 1.061 104 F HN -0.402 nan 8.300 nan 0.000 0.680 105 V N 3.689 123.702 119.914 0.164 0.000 2.338 105 V HA 0.234 4.355 4.120 0.000 0.000 0.255 105 V C -0.078 176.036 176.094 0.033 0.000 1.082 105 V CA -0.358 61.994 62.300 0.086 0.000 0.951 105 V CB -0.466 31.400 31.823 0.072 0.000 1.102 105 V HN 0.128 nan 8.190 nan 0.000 0.489 106 K N 0.000 120.415 120.400 0.024 0.000 2.780 106 K HA 0.000 4.320 4.320 0.000 0.000 0.191 106 K CA 0.000 56.288 56.287 0.002 0.000 0.838 106 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543