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 3fo7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.713 174.600 0.188 0.000 1.055 1 S CA 0.000 58.243 58.200 0.072 0.000 1.107 1 S CB 0.000 63.205 63.200 0.007 0.000 0.593 2 L N 1.321 122.674 121.223 0.217 0.000 2.021 2 L HA -0.037 4.303 4.340 0.000 0.000 0.215 2 L C 2.370 179.389 176.870 0.248 0.000 1.074 2 L CA 1.997 57.016 54.840 0.299 0.000 0.760 2 L CB -0.679 41.523 42.059 0.238 0.000 0.889 2 L HN 0.812 nan 8.230 nan 0.000 0.433 3 L N -1.176 120.138 121.223 0.153 0.000 2.046 3 L HA -0.235 4.105 4.340 0.000 0.000 0.208 3 L C 2.532 179.473 176.870 0.118 0.000 1.077 3 L CA 1.625 56.531 54.840 0.111 0.000 0.747 3 L CB -0.505 41.595 42.059 0.068 0.000 0.896 3 L HN 0.416 nan 8.230 nan 0.000 0.432 4 E N -0.044 120.222 120.200 0.110 0.000 2.072 4 E HA -0.268 4.082 4.350 0.000 0.000 0.191 4 E C 2.143 178.906 176.600 0.272 0.000 0.985 4 E CA 1.113 57.581 56.400 0.114 0.000 0.801 4 E CB -0.089 29.549 29.700 -0.104 0.000 0.750 4 E HN 0.321 nan 8.360 nan 0.000 0.452 5 F N 1.025 121.065 119.950 0.149 0.000 2.171 5 F HA 0.011 4.538 4.527 0.000 0.000 0.300 5 F C 1.951 177.825 175.800 0.124 0.000 1.090 5 F CA 1.766 59.872 58.000 0.177 0.000 1.293 5 F CB -0.889 38.246 39.000 0.225 0.000 1.013 5 F HN 0.072 nan 8.300 nan 0.000 0.486 6 G N -0.081 108.757 108.800 0.063 0.000 2.418 6 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 6 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 6 G C 1.836 176.729 174.900 -0.011 0.000 1.158 6 G CA 0.815 45.881 45.100 -0.058 0.000 0.771 6 G HN 0.389 nan 8.290 nan 0.000 0.545 7 K N -0.361 120.080 120.400 0.068 0.000 2.097 7 K HA 0.061 4.381 4.320 0.000 0.000 0.205 7 K C 2.439 179.107 176.600 0.112 0.000 1.050 7 K CA 1.025 57.365 56.287 0.088 0.000 0.938 7 K CB -0.223 32.344 32.500 0.112 0.000 0.718 7 K HN 0.345 nan 8.250 nan 0.000 0.442 8 M N 0.793 120.485 119.600 0.154 0.000 2.117 8 M HA -0.173 4.307 4.480 0.000 0.000 0.262 8 M C 1.809 178.130 176.300 0.034 0.000 1.065 8 M CA 1.557 56.939 55.300 0.136 0.000 1.114 8 M CB -0.072 32.595 32.600 0.111 0.000 1.361 8 M HN 0.160 nan 8.290 nan 0.000 0.408 9 I N 0.178 120.711 120.570 -0.062 0.000 2.226 9 I HA -0.308 3.862 4.170 0.000 0.000 0.245 9 I C 2.339 178.438 176.117 -0.029 0.000 1.100 9 I CA 0.867 62.102 61.300 -0.109 0.000 1.374 9 I CB -0.534 37.296 38.000 -0.283 0.000 1.057 9 I HN 0.371 nan 8.210 nan 0.000 0.413 10 L N 1.092 122.310 121.223 -0.008 0.000 2.017 10 L HA -0.219 4.121 4.340 0.000 0.000 0.208 10 L C 2.389 179.275 176.870 0.026 0.000 1.073 10 L CA 1.921 56.769 54.840 0.013 0.000 0.745 10 L CB -0.683 41.386 42.059 0.017 0.000 0.894 10 L HN 0.203 nan 8.230 nan 0.000 0.432 11 E N -0.813 119.414 120.200 0.046 0.000 2.118 11 E HA -0.286 4.064 4.350 0.000 0.000 0.195 11 E C 2.033 178.661 176.600 0.046 0.000 0.992 11 E CA 1.399 57.834 56.400 0.058 0.000 0.804 11 E CB -0.069 29.692 29.700 0.102 0.000 0.741 11 E HN 0.533 nan 8.360 nan 0.000 0.458 12 E N -0.009 120.214 120.200 0.039 0.000 2.051 12 E HA -0.103 4.247 4.350 0.000 0.000 0.189 12 E C 2.122 178.738 176.600 0.028 0.000 0.979 12 E CA 1.872 58.290 56.400 0.031 0.000 0.803 12 E CB 0.066 29.778 29.700 0.020 0.000 0.761 12 E HN 0.307 nan 8.360 nan 0.000 0.451 13 T N -3.392 111.178 114.554 0.027 0.000 3.023 13 T HA 0.434 4.784 4.350 0.000 0.000 0.249 13 T C 1.036 175.737 174.700 0.002 0.000 1.050 13 T CA 0.409 62.525 62.100 0.027 0.000 1.088 13 T CB 0.178 69.084 68.868 0.063 0.000 0.946 13 T HN 0.368 nan 8.240 nan 0.000 0.480 17 L N 2.574 123.772 121.223 -0.041 0.000 2.410 17 L HA 0.123 4.463 4.340 0.000 0.000 0.273 17 L C 1.610 178.486 176.870 0.010 0.000 1.144 17 L CA 0.136 54.968 54.840 -0.012 0.000 0.863 17 L CB 1.014 43.063 42.059 -0.016 0.000 1.140 17 L HN 0.992 nan 8.230 nan 0.000 0.463 18 A N 5.530 128.368 122.820 0.031 0.000 1.903 18 A HA -0.113 4.207 4.320 0.000 0.000 0.219 18 A C 0.990 178.610 177.584 0.059 0.000 1.191 18 A CA 1.302 53.373 52.037 0.055 0.000 0.638 18 A CB -0.427 18.547 19.000 -0.044 0.000 0.823 18 A HN 0.616 nan 8.150 nan 0.000 0.451 19 I N 0.277 120.869 120.570 0.037 0.000 2.339 19 I HA 0.245 4.415 4.170 0.000 0.000 0.290 19 I C -1.794 174.332 176.117 0.015 0.000 0.994 19 I CA -1.747 59.577 61.300 0.039 0.000 1.191 19 I CB 2.147 40.175 38.000 0.047 0.000 1.343 19 I HN 0.113 nan 8.210 nan 0.000 0.458 20 P HA 0.182 nan 4.420 nan 0.000 0.272 20 P C 0.764 178.069 177.300 0.008 0.000 1.408 20 P CA 0.048 63.161 63.100 0.022 0.000 0.996 20 P CB 0.691 32.404 31.700 0.021 0.000 1.481 21 S N -0.431 115.226 115.700 -0.071 0.000 2.402 21 S HA -0.078 4.392 4.470 0.000 0.000 0.229 21 S C 0.624 174.998 174.600 -0.376 0.000 1.021 21 S CA 1.159 59.221 58.200 -0.230 0.000 0.974 21 S CB -0.545 62.351 63.200 -0.507 0.000 0.800 21 S HN 0.305 nan 8.310 nan 0.000 0.484 22 Y N -0.077 120.199 120.300 -0.040 0.000 2.707 22 Y HA 0.274 4.824 4.550 -0.000 0.000 0.249 22 Y C 1.799 177.718 175.900 0.031 0.000 1.166 22 Y CA -0.328 57.701 58.100 -0.118 0.000 1.184 22 Y CB 0.119 38.308 38.460 -0.452 0.000 1.240 22 Y HN 0.253 nan 8.280 nan 0.000 0.547 23 S N -1.313 114.497 115.700 0.184 0.000 2.503 23 S HA 0.038 4.508 4.470 0.000 0.000 0.215 23 S C 1.101 175.822 174.600 0.202 0.000 1.003 23 S CA 0.540 58.855 58.200 0.192 0.000 0.910 23 S CB -0.091 63.191 63.200 0.137 0.000 0.790 23 S HN 0.190 nan 8.310 nan 0.000 0.514 24 S N -0.421 115.395 115.700 0.194 0.000 3.025 24 S HA 0.337 4.807 4.470 0.000 0.000 0.251 24 S C -0.700 174.026 174.600 0.210 0.000 0.954 24 S CA -0.718 57.589 58.200 0.177 0.000 1.092 24 S CB -0.734 62.524 63.200 0.096 0.000 1.079 24 S HN 0.412 nan 8.310 nan 0.000 0.543 25 Y N 2.931 123.297 120.300 0.111 0.000 2.336 25 Y HA 0.530 5.079 4.550 -0.000 0.000 0.335 25 Y C 1.129 177.068 175.900 0.066 0.000 1.046 25 Y CA 1.214 59.353 58.100 0.065 0.000 1.198 25 Y CB 0.395 38.858 38.460 0.005 0.000 1.182 25 Y HN 0.711 nan 8.280 nan 0.000 0.502 26 G N 3.362 112.042 108.800 -0.199 0.000 2.574 26 G HA2 -0.341 3.619 3.960 0.000 0.000 0.282 26 G HA3 -0.341 3.619 3.960 0.000 0.000 0.282 26 G C 0.818 175.728 174.900 0.015 0.000 1.257 26 G CA 0.039 44.969 45.100 -0.284 0.000 0.956 26 G HN 0.855 nan 8.290 nan 0.000 0.560 27 c N -1.318 117.270 118.600 -0.019 0.000 2.563 27 c HA 0.389 4.959 4.570 0.000 0.000 0.268 27 c C 1.891 175.817 174.090 -0.273 0.000 1.365 27 c CA 1.384 57.660 56.329 -0.089 0.000 1.754 27 c CB -1.092 41.311 42.510 -0.179 0.000 1.932 27 c HN 0.489 nan 8.230 nan 0.000 0.536 28 Y N -1.757 118.664 120.300 0.202 0.000 2.448 28 Y HA 0.269 4.819 4.550 -0.000 0.000 0.257 28 Y C 1.175 177.238 175.900 0.271 0.000 1.089 28 Y CA -0.431 57.812 58.100 0.238 0.000 1.245 28 Y CB -0.107 38.511 38.460 0.264 0.000 1.282 28 Y HN 0.092 nan 8.280 nan 0.000 0.529 29 c N 1.652 120.501 118.600 0.415 0.000 2.464 29 c HA 0.535 5.105 4.570 0.000 0.000 0.370 29 c C 1.691 176.005 174.090 0.374 0.000 1.267 29 c CA 0.460 57.033 56.329 0.406 0.000 1.781 29 c CB -0.339 42.420 42.510 0.416 0.000 2.431 29 c HN 0.938 nan 8.230 nan 0.000 0.556 30 G N 2.351 111.382 108.800 0.385 0.000 2.304 30 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 30 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 30 G C 0.053 175.284 174.900 0.552 0.000 1.014 30 G CA 0.613 45.953 45.100 0.401 0.000 0.619 30 G HN 0.734 nan 8.290 nan 0.000 0.525 31 W N 1.231 122.633 121.300 0.170 0.000 0.653 31 W HA 0.510 5.170 4.660 0.000 0.000 0.224 31 W C 1.146 177.717 176.519 0.086 0.000 0.719 31 W CA -0.574 56.845 57.345 0.124 0.000 1.224 31 W CB -0.120 29.396 29.460 0.094 0.000 0.832 31 W HN 0.626 nan 8.180 nan 0.000 0.397 32 G N 0.691 109.598 108.800 0.177 0.000 2.902 32 G HA2 0.321 4.281 3.960 0.000 0.000 0.240 32 G HA3 0.321 4.281 3.960 0.000 0.000 0.240 32 G C 0.920 175.784 174.900 -0.060 0.000 1.244 32 G CA 1.094 46.229 45.100 0.058 0.000 0.862 32 G HN 0.695 nan 8.290 nan 0.000 0.603 33 G N -0.823 107.890 108.800 -0.145 0.000 4.137 33 G HA2 0.273 4.233 3.960 0.000 0.000 0.194 33 G HA3 0.273 4.233 3.960 0.000 0.000 0.194 33 G C 0.184 175.116 174.900 0.054 0.000 0.891 33 G CA 0.651 45.734 45.100 -0.028 0.000 0.946 33 G HN 1.137 nan 8.290 nan 0.000 0.332 34 K N -0.889 119.442 120.400 -0.115 0.000 2.571 34 K HA 0.662 4.982 4.320 0.000 0.000 0.289 34 K C 0.108 176.699 176.600 -0.016 0.000 1.028 34 K CA -0.258 56.061 56.287 0.053 0.000 0.895 34 K CB 1.739 34.267 32.500 0.047 0.000 1.534 34 K HN 1.806 nan 8.250 nan 0.000 0.421 35 G N -0.014 108.854 108.800 0.114 0.000 2.712 35 G HA2 -0.083 3.877 3.960 0.000 0.000 0.683 35 G HA3 -0.083 3.877 3.960 0.000 0.000 0.683 35 G C -1.019 173.981 174.900 0.166 0.000 1.320 35 G CA -0.472 44.681 45.100 0.088 0.000 0.847 35 G HN 0.663 nan 8.290 nan 0.000 0.553 36 T N 3.351 117.944 114.554 0.065 0.000 2.780 36 T HA 0.556 4.906 4.350 0.000 0.000 0.294 36 T C -1.973 172.738 174.700 0.019 0.000 0.949 36 T CA -0.373 61.725 62.100 -0.003 0.000 1.074 36 T CB 1.349 70.190 68.868 -0.046 0.000 0.910 36 T HN 0.516 nan 8.240 nan 0.000 0.501 37 P HA 0.069 nan 4.420 nan 0.000 0.264 37 P C 0.727 177.944 177.300 -0.138 0.000 1.183 37 P CA -0.272 62.835 63.100 0.011 0.000 0.763 37 P CB 0.587 32.236 31.700 -0.083 0.000 0.807 38 K N 1.797 122.019 120.400 -0.298 0.000 2.217 38 K HA -0.020 4.300 4.320 0.000 0.000 0.202 38 K C 0.677 177.022 176.600 -0.425 0.000 1.051 38 K CA 1.430 57.380 56.287 -0.562 0.000 0.952 38 K CB -0.474 31.213 32.500 -1.355 0.000 0.736 38 K HN 0.688 nan 8.250 nan 0.000 0.453 39 D N -3.375 116.869 120.400 -0.259 0.000 2.865 39 D HA 0.219 4.859 4.640 0.000 0.000 0.343 39 D C 0.572 176.870 176.300 -0.003 0.000 1.372 39 D CA -0.006 53.940 54.000 -0.091 0.000 0.862 39 D CB 0.067 40.853 40.800 -0.024 0.000 1.425 39 D HN -0.161 nan 8.370 nan 0.000 0.501 40 A N -0.142 122.703 122.820 0.041 0.000 1.883 40 A HA -0.130 4.190 4.320 0.000 0.000 0.217 40 A C 1.983 179.630 177.584 0.104 0.000 1.186 40 A CA 2.881 54.954 52.037 0.060 0.000 0.624 40 A CB -1.436 17.605 19.000 0.068 0.000 0.822 40 A HN 0.626 nan 8.150 nan 0.000 0.444 41 T N -0.373 114.263 114.554 0.136 0.000 2.720 41 T HA -0.156 4.194 4.350 0.000 0.000 0.268 41 T C 1.744 176.576 174.700 0.220 0.000 1.037 41 T CA 1.704 63.911 62.100 0.179 0.000 1.144 41 T CB -0.417 68.429 68.868 -0.037 0.000 0.864 41 T HN 0.566 nan 8.240 nan 0.000 0.444 42 D N 0.686 121.211 120.400 0.208 0.000 2.144 42 D HA -0.045 4.595 4.640 0.000 0.000 0.199 42 D C 2.359 178.785 176.300 0.210 0.000 0.984 42 D CA 0.910 55.064 54.000 0.256 0.000 0.834 42 D CB -0.070 40.813 40.800 0.138 0.000 0.955 42 D HN 0.265 nan 8.370 nan 0.000 0.465 43 R N -0.467 120.100 120.500 0.112 0.000 2.120 43 R HA -0.084 4.256 4.340 0.000 0.000 0.234 43 R C 2.578 178.940 176.300 0.104 0.000 1.123 43 R CA 1.114 57.257 56.100 0.071 0.000 0.975 43 R CB -0.558 29.747 30.300 0.010 0.000 0.866 43 R HN 0.306 nan 8.270 nan 0.000 0.446 44 c N -0.200 118.462 118.600 0.103 0.000 2.413 44 c HA -0.165 4.405 4.570 0.000 0.000 0.276 44 c C 2.911 177.021 174.090 0.033 0.000 1.248 44 c CA 0.336 56.667 56.329 0.002 0.000 1.742 44 c CB -0.878 41.584 42.510 -0.080 0.000 2.017 44 c HN 0.615 nan 8.230 nan 0.000 0.481 45 c N -0.334 118.393 118.600 0.212 0.000 2.457 45 c HA -0.060 4.510 4.570 0.000 0.000 0.278 45 c C 2.408 176.606 174.090 0.181 0.000 1.309 45 c CA 0.598 57.089 56.329 0.270 0.000 1.735 45 c CB -1.614 41.147 42.510 0.418 0.000 1.992 45 c HN 0.667 nan 8.230 nan 0.000 0.493 46 F N 1.922 121.837 119.950 -0.059 0.000 2.069 46 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 46 F C 2.243 177.916 175.800 -0.212 0.000 1.113 46 F CA 1.885 59.664 58.000 -0.369 0.000 1.214 46 F CB -0.571 38.035 39.000 -0.657 0.000 0.978 46 F HN 0.028 nan 8.300 nan 0.000 0.474 47 V N 0.382 120.233 119.914 -0.105 0.000 2.407 47 V HA -0.337 3.783 4.120 0.000 0.000 0.248 47 V C 2.575 178.532 176.094 -0.228 0.000 1.055 47 V CA 2.319 64.513 62.300 -0.176 0.000 1.049 47 V CB -1.087 30.705 31.823 -0.052 0.000 0.662 47 V HN 0.546 nan 8.190 nan 0.000 0.455 48 H N -0.051 118.848 119.070 -0.285 0.000 2.387 48 H HA -0.171 4.385 4.556 0.000 0.000 0.299 48 H C 2.105 177.159 175.328 -0.458 0.000 1.090 48 H CA 1.883 57.696 56.048 -0.391 0.000 1.332 48 H CB 0.134 29.678 29.762 -0.365 0.000 1.386 48 H HN 0.410 nan 8.280 nan 0.000 0.516 49 D N 0.108 120.301 120.400 -0.345 0.000 2.097 49 D HA -0.139 4.501 4.640 0.000 0.000 0.195 49 D C 2.547 178.639 176.300 -0.347 0.000 0.989 49 D CA 1.208 55.016 54.000 -0.320 0.000 0.827 49 D CB -0.753 39.941 40.800 -0.177 0.000 0.966 49 D HN 0.353 nan 8.370 nan 0.000 0.456 50 c N 0.114 118.439 118.600 -0.457 0.000 2.413 50 c HA -0.148 4.423 4.570 0.000 0.000 0.277 50 c C 3.041 176.984 174.090 -0.245 0.000 1.265 50 c CA 0.144 56.247 56.329 -0.377 0.000 1.752 50 c CB -0.981 41.254 42.510 -0.458 0.000 1.998 50 c HN 0.493 nan 8.230 nan 0.000 0.489 51 c N -0.263 118.175 118.600 -0.269 0.000 2.432 51 c HA -0.131 4.439 4.570 0.000 0.000 0.277 51 c C 2.652 176.685 174.090 -0.095 0.000 1.249 51 c CA 0.989 57.200 56.329 -0.198 0.000 1.725 51 c CB -1.476 40.886 42.510 -0.246 0.000 2.028 51 c HN 0.650 nan 8.230 nan 0.000 0.477 52 Y N 1.194 121.284 120.300 -0.350 0.000 2.224 52 Y HA 0.010 4.560 4.550 -0.000 0.000 0.289 52 Y C 2.706 178.487 175.900 -0.199 0.000 1.146 52 Y CA 1.350 59.276 58.100 -0.291 0.000 1.182 52 Y CB -1.521 36.743 38.460 -0.326 0.000 0.983 52 Y HN 0.437 nan 8.280 nan 0.000 0.524 53 G N -0.145 108.635 108.800 -0.033 0.000 2.470 53 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 53 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 53 G C 1.487 176.348 174.900 -0.066 0.000 1.121 53 G CA 0.736 45.798 45.100 -0.064 0.000 0.766 53 G HN 0.329 nan 8.290 nan 0.000 0.553 54 N N 0.291 118.949 118.700 -0.071 0.000 2.512 54 N HA 0.023 4.763 4.740 0.000 0.000 0.183 54 N C 0.728 176.202 175.510 -0.061 0.000 1.073 54 N CA 0.456 53.467 53.050 -0.065 0.000 0.911 54 N CB 0.136 38.581 38.487 -0.069 0.000 0.964 54 N HN 0.314 nan 8.380 nan 0.000 0.447 55 L N 1.653 122.836 121.223 -0.066 0.000 2.784 55 L HA 0.369 4.709 4.340 0.000 0.000 0.241 55 L C -2.256 174.565 176.870 -0.081 0.000 1.352 55 L CA -1.488 53.305 54.840 -0.078 0.000 0.911 55 L CB 0.886 42.883 42.059 -0.104 0.000 1.227 55 L HN -0.201 nan 8.230 nan 0.000 0.501 68 P HA -0.121 nan 4.420 nan 0.000 0.218 68 P C 1.334 178.551 177.300 -0.139 0.000 1.148 68 P CA 1.163 64.013 63.100 -0.417 0.000 0.822 68 P CB 0.491 31.402 31.700 -1.315 0.000 0.784 69 K N -0.497 119.864 120.400 -0.066 0.000 2.097 69 K HA -0.044 4.276 4.320 0.000 0.000 0.205 69 K C 2.001 178.633 176.600 0.053 0.000 1.050 69 K CA 1.972 58.294 56.287 0.058 0.000 0.938 69 K CB -0.327 32.218 32.500 0.076 0.000 0.718 69 K HN 0.299 nan 8.250 nan 0.000 0.442 70 S N -0.351 115.359 115.700 0.016 0.000 2.539 70 S HA 0.003 4.473 4.470 0.000 0.000 0.226 70 S C 0.503 175.105 174.600 0.004 0.000 1.054 70 S CA -0.355 57.854 58.200 0.016 0.000 0.910 70 S CB 0.118 63.325 63.200 0.011 0.000 0.818 70 S HN 0.033 nan 8.310 nan 0.000 0.490 71 D N 2.812 123.211 120.400 -0.002 0.000 2.371 71 D HA 0.198 4.838 4.640 0.000 0.000 0.256 71 D C -0.283 176.027 176.300 0.017 0.000 1.193 71 D CA 0.157 54.161 54.000 0.008 0.000 0.881 71 D CB 0.524 41.328 40.800 0.006 0.000 1.143 71 D HN 0.282 nan 8.370 nan 0.000 0.473 72 R N 3.228 123.719 120.500 -0.014 0.000 2.349 72 R HA 0.340 4.680 4.340 0.000 0.000 0.299 72 R C -0.427 175.858 176.300 -0.026 0.000 1.027 72 R CA -0.683 55.357 56.100 -0.099 0.000 0.958 72 R CB 0.927 31.174 30.300 -0.088 0.000 1.047 72 R HN 0.461 nan 8.270 nan 0.000 0.468 73 Y N -0.809 119.536 120.300 0.075 0.000 2.621 73 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 73 Y C -0.584 175.387 175.900 0.118 0.000 1.074 73 Y CA -1.513 56.636 58.100 0.081 0.000 1.149 73 Y CB 0.992 39.500 38.460 0.079 0.000 1.302 73 Y HN 0.058 nan 8.280 nan 0.000 0.501 74 K N 1.504 122.113 120.400 0.348 0.000 2.270 74 K HA 0.397 4.717 4.320 0.000 0.000 0.255 74 K C -1.659 175.161 176.600 0.366 0.000 0.936 74 K CA -0.675 55.755 56.287 0.238 0.000 0.809 74 K CB 2.004 34.566 32.500 0.104 0.000 1.131 74 K HN 0.956 nan 8.250 nan 0.000 0.427 75 Y N -0.788 119.618 120.300 0.176 0.000 2.571 75 Y HA 0.588 5.138 4.550 0.000 0.000 0.341 75 Y C -0.849 175.104 175.900 0.088 0.000 1.076 75 Y CA -1.228 56.954 58.100 0.137 0.000 1.029 75 Y CB 1.451 40.021 38.460 0.184 0.000 1.308 75 Y HN 0.514 nan 8.280 nan 0.000 0.461 76 K N 1.529 122.023 120.400 0.156 0.000 2.352 76 K HA 0.721 5.041 4.320 0.000 0.000 0.240 76 K C -1.116 175.573 176.600 0.148 0.000 1.017 76 K CA -1.336 54.978 56.287 0.046 0.000 0.851 76 K CB 1.995 34.514 32.500 0.032 0.000 1.261 76 K HN 0.586 nan 8.250 nan 0.000 0.451 77 R N 1.075 121.625 120.500 0.084 0.000 2.387 77 R HA 0.342 4.682 4.340 0.000 0.000 0.314 77 R C -1.069 175.267 176.300 0.059 0.000 0.958 77 R CA -0.833 55.325 56.100 0.097 0.000 0.846 77 R CB 1.677 32.026 30.300 0.083 0.000 1.147 77 R HN 0.481 nan 8.270 nan 0.000 0.447 78 V N 4.423 124.371 119.914 0.057 0.000 2.225 78 V HA 0.123 4.243 4.120 0.000 0.000 0.264 78 V C -0.161 175.952 176.094 0.032 0.000 1.067 78 V CA -0.695 61.627 62.300 0.038 0.000 0.903 78 V CB -0.014 31.830 31.823 0.034 0.000 1.136 78 V HN 0.838 nan 8.190 nan 0.000 0.456 79 N N 3.371 122.088 118.700 0.029 0.000 2.780 79 N HA -0.178 4.562 4.740 0.000 0.000 0.247 79 N C 1.124 176.651 175.510 0.028 0.000 1.076 79 N CA 1.558 54.623 53.050 0.024 0.000 0.688 79 N CB -1.100 37.398 38.487 0.018 0.000 0.957 79 N HN 1.123 nan 8.380 nan 0.000 0.551 80 G N -2.149 106.673 108.800 0.037 0.000 2.317 80 G HA2 -0.151 3.809 3.960 0.000 0.000 0.227 80 G HA3 -0.151 3.809 3.960 0.000 0.000 0.227 80 G C 0.385 175.313 174.900 0.047 0.000 1.042 80 G CA 0.362 45.486 45.100 0.041 0.000 0.623 80 G HN 1.275 nan 8.290 nan 0.000 0.509 81 A N 0.682 123.527 122.820 0.041 0.000 2.425 81 A HA 0.642 4.962 4.320 0.000 0.000 0.249 81 A C 0.467 178.090 177.584 0.064 0.000 1.084 81 A CA 0.133 52.193 52.037 0.038 0.000 0.781 81 A CB 0.140 19.156 19.000 0.027 0.000 1.019 81 A HN 0.799 nan 8.150 nan 0.000 0.490 82 I N 2.561 123.163 120.570 0.053 0.000 2.352 82 I HA 0.260 4.430 4.170 0.000 0.000 0.290 82 I C -0.644 175.513 176.117 0.067 0.000 1.036 82 I CA -0.239 61.110 61.300 0.082 0.000 1.336 82 I CB 1.329 39.318 38.000 -0.020 0.000 1.407 82 I HN 0.257 nan 8.210 nan 0.000 0.497 83 V N 6.233 126.223 119.914 0.126 0.000 2.376 83 V HA 0.199 4.319 4.120 0.000 0.000 0.287 83 V C -0.098 176.073 176.094 0.129 0.000 1.015 83 V CA -0.703 61.651 62.300 0.089 0.000 0.834 83 V CB 1.360 33.226 31.823 0.072 0.000 1.001 83 V HN 0.811 nan 8.190 nan 0.000 0.428 84 c N 4.840 123.482 118.600 0.069 0.000 2.629 84 c HA 0.261 4.831 4.570 0.000 0.000 0.410 84 c C 0.946 175.083 174.090 0.079 0.000 1.339 84 c CA -0.417 55.958 56.329 0.077 0.000 1.810 84 c CB -1.024 41.465 42.510 -0.035 0.000 2.549 84 c HN 0.815 nan 8.230 nan 0.000 0.589 85 E N 2.146 122.417 120.200 0.119 0.000 2.283 85 E HA 0.208 4.558 4.350 0.000 0.000 0.271 85 E C 0.237 176.877 176.600 0.067 0.000 1.031 85 E CA -0.638 55.811 56.400 0.082 0.000 0.868 85 E CB 0.811 30.561 29.700 0.084 0.000 1.094 85 E HN 0.493 nan 8.360 nan 0.000 0.401 89 T N -0.873 113.697 114.554 0.027 0.000 2.788 89 T HA 0.467 4.817 4.350 0.000 0.000 0.287 89 T C 1.534 176.236 174.700 0.004 0.000 1.007 89 T CA 0.953 63.060 62.100 0.012 0.000 1.005 89 T CB 1.219 70.093 68.868 0.010 0.000 1.012 89 T HN 0.508 nan 8.240 nan 0.000 0.530 90 S N -0.112 115.584 115.700 -0.007 0.000 2.370 90 S HA -0.129 4.341 4.470 0.000 0.000 0.226 90 S C 2.274 176.858 174.600 -0.026 0.000 1.033 90 S CA 1.181 59.370 58.200 -0.017 0.000 1.011 90 S CB -0.879 62.309 63.200 -0.021 0.000 0.852 90 S HN 0.826 nan 8.310 nan 0.000 0.457 91 c N 1.589 120.174 118.600 -0.025 0.000 2.432 91 c HA -0.075 4.495 4.570 0.000 0.000 0.277 91 c C 2.665 176.739 174.090 -0.028 0.000 1.249 91 c CA 0.687 56.993 56.329 -0.038 0.000 1.725 91 c CB -1.255 41.233 42.510 -0.038 0.000 2.028 91 c HN 0.634 nan 8.230 nan 0.000 0.477 92 E N 0.723 120.929 120.200 0.010 0.000 2.077 92 E HA -0.171 4.179 4.350 0.000 0.000 0.193 92 E C 1.873 178.474 176.600 0.001 0.000 0.989 92 E CA 1.152 57.591 56.400 0.065 0.000 0.800 92 E CB -0.180 29.587 29.700 0.111 0.000 0.746 92 E HN 0.604 nan 8.360 nan 0.000 0.452 93 N N 0.802 119.490 118.700 -0.019 0.000 2.120 93 N HA -0.144 4.596 4.740 0.000 0.000 0.188 93 N C 1.708 177.152 175.510 -0.109 0.000 1.024 93 N CA 1.099 54.115 53.050 -0.056 0.000 0.852 93 N CB -0.229 38.237 38.487 -0.034 0.000 1.003 93 N HN 0.153 nan 8.380 nan 0.000 0.424 94 R N 0.430 120.875 120.500 -0.092 0.000 2.073 94 R HA 0.115 4.455 4.340 0.000 0.000 0.229 94 R C 2.329 178.550 176.300 -0.131 0.000 1.120 94 R CA 0.690 56.730 56.100 -0.101 0.000 0.967 94 R CB -0.302 29.950 30.300 -0.079 0.000 0.862 94 R HN 0.224 nan 8.270 nan 0.000 0.436 95 I N 0.222 120.707 120.570 -0.141 0.000 2.226 95 I HA -0.369 3.801 4.170 0.000 0.000 0.245 95 I C 2.800 178.722 176.117 -0.324 0.000 1.100 95 I CA 0.996 62.207 61.300 -0.150 0.000 1.374 95 I CB -0.395 37.553 38.000 -0.087 0.000 1.057 95 I HN 0.321 nan 8.210 nan 0.000 0.413 96 c N 1.252 119.483 118.600 -0.614 0.000 2.413 96 c HA -0.166 4.404 4.570 0.000 0.000 0.276 96 c C 2.838 176.637 174.090 -0.484 0.000 1.236 96 c CA 1.199 56.918 56.329 -1.017 0.000 1.735 96 c CB -0.950 41.034 42.510 -0.876 0.000 2.031 96 c HN 0.447 nan 8.230 nan 0.000 0.474 97 E N -0.156 119.869 120.200 -0.291 0.000 2.153 97 E HA -0.166 4.184 4.350 0.000 0.000 0.194 97 E C 2.269 178.766 176.600 -0.171 0.000 0.988 97 E CA 1.478 57.762 56.400 -0.193 0.000 0.811 97 E CB -0.666 28.954 29.700 -0.134 0.000 0.746 97 E HN 0.771 nan 8.360 nan 0.000 0.466 98 c N 1.180 119.685 118.600 -0.158 0.000 2.453 98 c HA -0.115 4.455 4.570 0.000 0.000 0.277 98 c C 2.276 176.302 174.090 -0.108 0.000 1.262 98 c CA 0.629 56.885 56.329 -0.121 0.000 1.718 98 c CB -0.720 41.734 42.510 -0.093 0.000 2.031 98 c HN 0.387 nan 8.230 nan 0.000 0.480 99 D N 0.559 120.846 120.400 -0.188 0.000 2.117 99 D HA -0.120 4.520 4.640 0.000 0.000 0.198 99 D C 2.149 178.372 176.300 -0.128 0.000 0.982 99 D CA 1.000 54.822 54.000 -0.297 0.000 0.828 99 D CB -0.486 40.170 40.800 -0.241 0.000 0.967 99 D HN 0.529 nan 8.370 nan 0.000 0.464 100 K N 0.801 121.089 120.400 -0.186 0.000 2.032 100 K HA -0.156 4.164 4.320 0.000 0.000 0.209 100 K C 2.007 178.518 176.600 -0.148 0.000 1.048 100 K CA 1.500 57.684 56.287 -0.171 0.000 0.927 100 K CB -0.101 32.287 32.500 -0.187 0.000 0.712 100 K HN 0.034 nan 8.250 nan 0.000 0.441 101 A N 1.064 123.792 122.820 -0.153 0.000 1.883 101 A HA -0.128 4.192 4.320 0.000 0.000 0.217 101 A C 2.367 179.811 177.584 -0.235 0.000 1.186 101 A CA 2.040 53.983 52.037 -0.157 0.000 0.624 101 A CB -0.914 18.005 19.000 -0.135 0.000 0.822 101 A HN 0.536 nan 8.150 nan 0.000 0.444 102 A N -0.179 122.464 122.820 -0.294 0.000 1.877 102 A HA 0.144 4.464 4.320 0.000 0.000 0.216 102 A C 2.538 179.650 177.584 -0.787 0.000 1.186 102 A CA 2.251 53.929 52.037 -0.600 0.000 0.620 102 A CB -1.108 17.505 19.000 -0.644 0.000 0.822 102 A HN 1.100 nan 8.150 nan 0.000 0.443 103 A N -0.076 122.537 122.820 -0.345 0.000 1.877 103 A HA -0.107 4.213 4.320 0.000 0.000 0.216 103 A C 2.140 179.630 177.584 -0.156 0.000 1.186 103 A CA 1.600 53.522 52.037 -0.192 0.000 0.620 103 A CB -0.641 18.329 19.000 -0.050 0.000 0.822 103 A HN 0.505 nan 8.150 nan 0.000 0.443 104 I N -0.984 119.496 120.570 -0.150 0.000 2.226 104 I HA -0.294 3.876 4.170 0.000 0.000 0.245 104 I C 2.693 178.751 176.117 -0.099 0.000 1.100 104 I CA 1.229 62.472 61.300 -0.095 0.000 1.374 104 I CB -0.436 37.513 38.000 -0.085 0.000 1.057 104 I HN 0.559 nan 8.210 nan 0.000 0.413 105 c N 0.872 119.359 118.600 -0.189 0.000 2.429 105 c HA -0.207 4.363 4.570 0.000 0.000 0.277 105 c C 2.803 176.866 174.090 -0.045 0.000 1.262 105 c CA 0.674 56.909 56.329 -0.156 0.000 1.733 105 c CB -1.067 41.291 42.510 -0.253 0.000 2.010 105 c HN 0.414 nan 8.230 nan 0.000 0.483 106 F N 1.395 121.274 119.950 -0.119 0.000 2.134 106 F HA -0.012 4.515 4.527 0.000 0.000 0.299 106 F C 2.526 178.301 175.800 -0.041 0.000 1.097 106 F CA 1.832 59.750 58.000 -0.136 0.000 1.264 106 F CB -1.326 37.419 39.000 -0.424 0.000 1.001 106 F HN 0.183 nan 8.300 nan 0.000 0.479 107 R N 0.853 121.431 120.500 0.130 0.000 2.081 107 R HA -0.197 4.144 4.340 0.000 0.000 0.235 107 R C 2.094 178.436 176.300 0.069 0.000 1.131 107 R CA 1.732 57.879 56.100 0.079 0.000 0.960 107 R CB -0.820 29.502 30.300 0.037 0.000 0.856 107 R HN 0.399 nan 8.270 nan 0.000 0.436 108 Q N -0.604 119.228 119.800 0.053 0.000 2.369 108 Q HA -0.014 4.326 4.340 0.000 0.000 0.206 108 Q C 0.211 176.252 176.000 0.068 0.000 0.963 108 Q CA 1.152 56.982 55.803 0.044 0.000 0.894 108 Q CB 0.229 28.978 28.738 0.019 0.000 0.965 108 Q HN 0.359 nan 8.270 nan 0.000 0.475 109 N N -0.390 118.374 118.700 0.107 0.000 2.235 109 N HA 0.109 4.850 4.740 0.000 0.000 0.231 109 N C 0.661 176.273 175.510 0.170 0.000 1.177 109 N CA 0.004 53.133 53.050 0.131 0.000 0.874 109 N CB 0.594 39.168 38.487 0.145 0.000 1.097 109 N HN 0.263 nan 8.380 nan 0.000 0.518 110 L N 1.093 122.405 121.223 0.148 0.000 2.265 110 L HA -0.125 4.215 4.340 0.000 0.000 0.215 110 L C 1.923 178.874 176.870 0.135 0.000 1.117 110 L CA 0.898 55.823 54.840 0.142 0.000 0.782 110 L CB -0.221 41.880 42.059 0.071 0.000 0.914 110 L HN 0.269 nan 8.230 nan 0.000 0.441 111 N N -0.904 117.861 118.700 0.109 0.000 2.453 111 N HA -0.138 4.602 4.740 0.000 0.000 0.183 111 N C 1.356 176.932 175.510 0.111 0.000 1.041 111 N CA 1.751 54.856 53.050 0.091 0.000 0.900 111 N CB -0.318 38.210 38.487 0.068 0.000 0.961 111 N HN 0.404 nan 8.380 nan 0.000 0.443 112 T N -4.514 110.126 114.554 0.144 0.000 3.043 112 T HA 0.056 4.406 4.350 0.000 0.000 0.272 112 T C 0.217 175.044 174.700 0.212 0.000 0.990 112 T CA -0.735 61.455 62.100 0.150 0.000 0.897 112 T CB -0.697 68.244 68.868 0.122 0.000 1.111 112 T HN 0.151 nan 8.240 nan 0.000 0.529 113 Y N 3.173 123.540 120.300 0.112 0.000 2.810 113 Y HA 0.379 4.930 4.550 0.000 0.000 0.332 113 Y C -0.425 175.581 175.900 0.177 0.000 1.243 113 Y CA -0.050 58.133 58.100 0.139 0.000 1.537 113 Y CB 0.292 38.767 38.460 0.025 0.000 1.265 113 Y HN 0.139 nan 8.280 nan 0.000 0.572 114 S N 6.864 122.551 115.700 -0.022 0.000 2.605 114 S HA 0.264 4.734 4.470 0.000 0.000 0.308 114 S C 0.489 175.000 174.600 -0.147 0.000 1.113 114 S CA -1.067 57.127 58.200 -0.010 0.000 1.049 114 S CB 1.643 64.794 63.200 -0.081 0.000 1.001 114 S HN 0.747 nan 8.310 nan 0.000 0.480 115 K N 2.109 122.527 120.400 0.029 0.000 2.360 115 K HA -0.158 4.163 4.320 0.000 0.000 0.201 115 K C 1.968 178.494 176.600 -0.123 0.000 1.046 115 K CA 0.997 57.309 56.287 0.041 0.000 0.945 115 K CB -0.100 32.456 32.500 0.093 0.000 0.750 115 K HN 0.638 nan 8.250 nan 0.000 0.464 116 K N -0.047 120.200 120.400 -0.254 0.000 2.360 116 K HA -0.158 4.162 4.320 0.000 0.000 0.201 116 K C 0.836 177.196 176.600 -0.400 0.000 1.046 116 K CA 1.322 57.406 56.287 -0.339 0.000 0.945 116 K CB -0.083 32.140 32.500 -0.463 0.000 0.750 116 K HN 0.088 nan 8.250 nan 0.000 0.464 117 Y N 1.049 121.115 120.300 -0.390 0.000 2.466 117 Y HA 0.301 4.851 4.550 -0.000 0.000 0.272 117 Y C 0.543 176.123 175.900 -0.534 0.000 1.169 117 Y CA -0.390 57.337 58.100 -0.621 0.000 1.285 117 Y CB -0.073 37.629 38.460 -1.264 0.000 1.078 117 Y HN -0.039 nan 8.280 nan 0.000 0.523 118 M N 0.496 119.982 119.600 -0.190 0.000 2.228 118 M HA 0.086 4.566 4.480 0.000 0.000 0.351 118 M C 0.529 176.847 176.300 0.029 0.000 1.233 118 M CA 0.403 55.688 55.300 -0.026 0.000 1.129 118 M CB 0.430 33.053 32.600 0.040 0.000 1.604 118 M HN 0.181 nan 8.290 nan 0.000 0.457 119 L N 1.749 123.011 121.223 0.064 0.000 3.865 119 L HA -0.276 4.064 4.340 0.000 0.000 0.408 119 L C -0.448 176.472 176.870 0.084 0.000 1.209 119 L CA -0.060 54.815 54.840 0.058 0.000 0.940 119 L CB -2.118 39.955 42.059 0.024 0.000 1.971 119 L HN 0.643 nan 8.230 nan 0.000 0.899 120 Y N 2.429 122.715 120.300 -0.024 0.000 2.712 120 Y HA 0.205 4.755 4.550 -0.000 0.000 0.333 120 Y C -1.338 174.565 175.900 0.006 0.000 1.225 120 Y CA -1.395 56.694 58.100 -0.018 0.000 1.499 120 Y CB 0.517 38.955 38.460 -0.036 0.000 1.288 120 Y HN -0.041 nan 8.280 nan 0.000 0.575 121 P HA 0.021 nan 4.420 nan 0.000 0.271 121 P C -0.246 176.961 177.300 -0.155 0.000 1.216 121 P CA -0.226 62.770 63.100 -0.175 0.000 0.771 121 P CB 0.580 32.262 31.700 -0.030 0.000 0.864 125 L N 1.434 122.139 121.223 -0.864 0.000 2.611 125 L HA 0.282 4.622 4.340 0.000 0.000 0.229 125 L C -0.291 176.489 176.870 -0.151 0.000 1.137 125 L CA 0.167 54.603 54.840 -0.673 0.000 0.901 125 L CB 0.069 41.621 42.059 -0.845 0.000 1.098 125 L HN 0.302 nan 8.230 nan 0.000 0.456 126 c N 0.986 119.537 118.600 -0.081 0.000 2.294 126 c HA 0.427 4.997 4.570 0.000 0.000 0.319 126 c C 0.288 174.376 174.090 -0.003 0.000 1.164 126 c CA -1.058 55.269 56.329 -0.004 0.000 1.497 126 c CB -0.023 42.481 42.510 -0.009 0.000 2.061 126 c HN 0.265 nan 8.230 nan 0.000 0.438 127 K N 1.729 122.134 120.400 0.009 0.000 2.318 127 K HA 0.781 5.101 4.320 0.000 0.000 0.249 127 K C 0.236 176.858 176.600 0.036 0.000 0.942 127 K CA -0.064 56.238 56.287 0.024 0.000 0.808 127 K CB 1.934 34.447 32.500 0.021 0.000 1.189 127 K HN 1.000 nan 8.250 nan 0.000 0.428 128 G N 1.633 110.459 108.800 0.044 0.000 2.755 128 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 128 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 128 G C -1.224 173.722 174.900 0.076 0.000 1.427 128 G CA -0.822 44.308 45.100 0.049 0.000 0.873 128 G HN 0.486 nan 8.290 nan 0.000 0.580 129 E N -0.749 119.497 120.200 0.076 0.000 2.197 129 E HA 0.643 4.993 4.350 0.000 0.000 0.281 129 E C 0.218 176.878 176.600 0.100 0.000 0.995 129 E CA -0.578 55.889 56.400 0.111 0.000 0.808 129 E CB 1.837 31.592 29.700 0.092 0.000 1.093 129 E HN 0.618 nan 8.360 nan 0.000 0.394 130 L N 3.253 124.564 121.223 0.147 0.000 2.305 130 L HA 0.429 4.769 4.340 0.000 0.000 0.284 130 L C -0.335 176.660 176.870 0.209 0.000 1.013 130 L CA -0.612 54.267 54.840 0.065 0.000 0.819 130 L CB 0.735 42.690 42.059 -0.175 0.000 1.227 130 L HN 0.430 nan 8.230 nan 0.000 0.417 133 c N 0.000 118.690 118.600 0.151 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.368 56.329 0.065 0.000 1.963 133 c CB 0.000 42.448 42.510 -0.103 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568