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 3bjw_1_E DATA FIRST_RESID 1 DATA SEQUENCE SVVELGKMII QETGXKSPFP SYTSYGCFCG GGERGPPLDA TDRCCLAHSC DATA SEQUENCE CYDTLPXXDX cXXXXXSPKT DRYKYKRENG EIICENSTSX cKKRICECDK DATA SEQUENCE AVAVCLRKNL NTYNKKYTYY PNXFWCKGDI EKC 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 0.000 174.645 174.600 0.074 0.000 1.055 1 S CA 0.000 58.237 58.200 0.062 0.000 1.107 1 S CB 0.000 63.318 63.200 0.197 0.000 0.593 2 V N 2.571 122.532 119.914 0.078 0.000 2.380 2 V HA -0.169 3.951 4.120 -0.000 0.000 0.251 2 V C 2.330 178.455 176.094 0.052 0.000 1.063 2 V CA 2.417 64.768 62.300 0.086 0.000 1.055 2 V CB -0.854 31.012 31.823 0.071 0.000 0.657 2 V HN 0.512 nan 8.190 nan 0.000 0.455 3 V N -0.333 119.588 119.914 0.012 0.000 2.255 3 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 3 V C 2.474 178.569 176.094 0.002 0.000 1.038 3 V CA 1.930 64.230 62.300 0.001 0.000 1.008 3 V CB -0.754 31.054 31.823 -0.025 0.000 0.645 3 V HN 0.470 nan 8.190 nan 0.000 0.449 4 E N 0.374 120.531 120.200 -0.071 0.000 2.070 4 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 4 E C 1.915 178.522 176.600 0.012 0.000 1.004 4 E CA 1.356 57.727 56.400 -0.047 0.000 0.805 4 E CB -0.691 28.713 29.700 -0.494 0.000 0.744 4 E HN 0.404 nan 8.360 nan 0.000 0.451 5 L N 0.333 121.580 121.223 0.040 0.000 2.017 5 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 5 L C 2.070 178.947 176.870 0.013 0.000 1.073 5 L CA 2.383 57.251 54.840 0.047 0.000 0.745 5 L CB -1.138 40.990 42.059 0.116 0.000 0.894 5 L HN 0.193 nan 8.230 nan 0.000 0.432 6 G N -0.595 108.229 108.800 0.040 0.000 2.480 6 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 6 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 6 G C 1.654 176.583 174.900 0.049 0.000 1.200 6 G CA 0.980 46.110 45.100 0.049 0.000 0.782 6 G HN 0.418 nan 8.290 nan 0.000 0.554 7 K N -0.280 120.162 120.400 0.069 0.000 2.015 7 K HA -0.134 4.186 4.320 -0.000 0.000 0.216 7 K C 2.710 179.365 176.600 0.093 0.000 1.052 7 K CA 1.748 58.099 56.287 0.107 0.000 0.937 7 K CB -0.388 32.227 32.500 0.193 0.000 0.719 7 K HN 0.280 nan 8.250 nan 0.000 0.446 8 M N 0.647 120.274 119.600 0.045 0.000 2.088 8 M HA -0.255 4.225 4.480 -0.000 0.000 0.256 8 M C 2.213 178.488 176.300 -0.042 0.000 1.071 8 M CA 1.519 56.791 55.300 -0.046 0.000 1.097 8 M CB -0.484 32.007 32.600 -0.182 0.000 1.315 8 M HN 0.148 nan 8.290 nan 0.000 0.406 9 I N 1.023 121.559 120.570 -0.057 0.000 2.069 9 I HA -0.307 3.863 4.170 -0.000 0.000 0.237 9 I C 2.502 178.609 176.117 -0.017 0.000 1.053 9 I CA 1.726 62.979 61.300 -0.079 0.000 1.311 9 I CB -1.531 36.419 38.000 -0.082 0.000 1.030 9 I HN 0.358 nan 8.210 nan 0.000 0.398 10 I N 0.130 120.716 120.570 0.027 0.000 2.264 10 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 10 I C 2.363 178.494 176.117 0.023 0.000 1.111 10 I CA 1.584 62.906 61.300 0.036 0.000 1.382 10 I CB -1.797 36.230 38.000 0.045 0.000 1.060 10 I HN 0.386 nan 8.210 nan 0.000 0.418 11 Q N 0.714 120.532 119.800 0.029 0.000 2.096 11 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 11 Q C 2.278 178.286 176.000 0.013 0.000 0.982 11 Q CA 1.709 57.532 55.803 0.034 0.000 0.850 11 Q CB 0.005 28.784 28.738 0.069 0.000 0.901 11 Q HN 0.567 nan 8.270 nan 0.000 0.422 12 E N -0.574 119.621 120.200 -0.008 0.000 2.060 12 E HA -0.093 4.257 4.350 -0.000 0.000 0.189 12 E C 2.162 178.745 176.600 -0.028 0.000 0.974 12 E CA 1.810 58.195 56.400 -0.025 0.000 0.808 12 E CB -0.204 29.462 29.700 -0.056 0.000 0.768 12 E HN 0.495 nan 8.360 nan 0.000 0.453 13 T N -2.279 112.258 114.554 -0.027 0.000 3.010 13 T HA 0.347 4.697 4.350 -0.000 0.000 0.252 13 T C 1.133 175.822 174.700 -0.018 0.000 1.047 13 T CA 0.754 62.846 62.100 -0.015 0.000 1.140 13 T CB 0.328 69.218 68.868 0.037 0.000 0.885 13 T HN 0.323 nan 8.240 nan 0.000 0.464 17 S N 3.475 119.197 115.700 0.035 0.000 2.498 17 S HA 0.107 4.577 4.470 -0.000 0.000 0.281 17 S C -1.130 173.552 174.600 0.136 0.000 1.265 17 S CA -1.159 57.096 58.200 0.090 0.000 1.071 17 S CB 0.376 63.635 63.200 0.098 0.000 0.894 17 S HN 0.342 nan 8.310 nan 0.000 0.491 18 P HA -0.187 nan 4.420 nan 0.000 0.219 18 P C 0.282 177.734 177.300 0.253 0.000 1.158 18 P CA 1.372 64.626 63.100 0.258 0.000 0.895 18 P CB -0.043 31.773 31.700 0.193 0.000 0.792 19 F N 1.347 121.367 119.950 0.117 0.000 2.436 19 F HA 0.440 4.966 4.527 -0.001 0.000 0.340 19 F C -1.972 173.886 175.800 0.097 0.000 1.113 19 F CA -2.815 55.254 58.000 0.115 0.000 1.022 19 F CB 1.884 40.941 39.000 0.096 0.000 1.128 19 F HN -0.198 nan 8.300 nan 0.000 0.466 20 P HA 0.116 nan 4.420 nan 0.000 0.266 20 P C 0.450 177.593 177.300 -0.263 0.000 1.381 20 P CA 0.285 62.920 63.100 -0.776 0.000 0.940 20 P CB 0.670 31.903 31.700 -0.778 0.000 1.435 21 S N -0.802 114.792 115.700 -0.176 0.000 2.402 21 S HA -0.046 4.424 4.470 -0.000 0.000 0.229 21 S C 0.944 175.357 174.600 -0.313 0.000 1.021 21 S CA 1.122 59.170 58.200 -0.254 0.000 0.974 21 S CB -0.549 62.421 63.200 -0.384 0.000 0.800 21 S HN 0.328 nan 8.310 nan 0.000 0.484 22 Y N -0.326 120.026 120.300 0.086 0.000 2.448 22 Y HA 0.102 4.652 4.550 0.000 0.000 0.257 22 Y C 2.411 178.387 175.900 0.126 0.000 1.089 22 Y CA 0.298 58.466 58.100 0.113 0.000 1.245 22 Y CB -0.052 38.429 38.460 0.035 0.000 1.282 22 Y HN 0.271 nan 8.280 nan 0.000 0.529 23 T N -2.100 112.599 114.554 0.241 0.000 3.077 23 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 23 T C 1.100 175.921 174.700 0.203 0.000 1.146 23 T CA 1.306 63.546 62.100 0.233 0.000 1.091 23 T CB -0.356 68.695 68.868 0.304 0.000 0.892 23 T HN 0.249 nan 8.240 nan 0.000 0.533 24 S N -1.572 114.245 115.700 0.195 0.000 3.088 24 S HA 0.263 4.733 4.470 -0.000 0.000 0.249 24 S C -0.384 174.316 174.600 0.167 0.000 0.877 24 S CA -1.028 57.273 58.200 0.168 0.000 1.184 24 S CB -0.964 62.327 63.200 0.151 0.000 1.170 24 S HN 0.484 nan 8.310 nan 0.000 0.603 25 Y N 3.158 123.494 120.300 0.062 0.000 2.397 25 Y HA 0.444 4.994 4.550 -0.000 0.000 0.335 25 Y C 1.379 177.252 175.900 -0.046 0.000 1.213 25 Y CA 1.684 59.786 58.100 0.003 0.000 1.391 25 Y CB 0.082 38.562 38.460 0.033 0.000 1.293 25 Y HN 0.672 nan 8.280 nan 0.000 0.557 26 G N 2.728 111.265 108.800 -0.439 0.000 2.582 26 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.300 26 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.300 26 G C 0.791 175.455 174.900 -0.394 0.000 1.300 26 G CA 0.186 44.937 45.100 -0.582 0.000 0.959 26 G HN 0.935 nan 8.290 nan 0.000 0.548 27 C N -1.084 117.948 119.300 -0.447 0.000 2.590 27 C HA 0.416 4.876 4.460 -0.000 0.000 0.272 27 C C 2.151 176.759 174.990 -0.637 0.000 1.338 27 C CA 1.119 59.798 59.018 -0.564 0.000 1.746 27 C CB -1.127 26.078 27.740 -0.892 0.000 2.020 27 C HN 0.443 nan 8.230 nan 0.000 0.531 28 F N -0.771 119.186 119.950 0.011 0.000 2.706 28 F HA 0.238 4.765 4.527 0.000 0.000 0.308 28 F C 1.100 176.941 175.800 0.068 0.000 1.095 28 F CA -0.436 57.588 58.000 0.040 0.000 1.244 28 F CB -0.400 38.614 39.000 0.023 0.000 1.063 28 F HN 0.004 nan 8.300 nan 0.000 0.582 29 C N 1.714 121.153 119.300 0.233 0.000 2.566 29 C HA 0.523 4.982 4.460 -0.000 0.000 0.393 29 C C 1.619 176.717 174.990 0.180 0.000 1.309 29 C CA 0.137 59.283 59.018 0.214 0.000 1.801 29 C CB -0.359 27.553 27.740 0.286 0.000 2.493 29 C HN 0.912 nan 8.230 nan 0.000 0.575 30 G N 2.474 111.372 108.800 0.163 0.000 2.157 30 G HA2 0.300 4.260 3.960 -0.000 0.000 0.248 30 G HA3 0.300 4.260 3.960 -0.000 0.000 0.248 30 G C 0.444 175.432 174.900 0.147 0.000 0.979 30 G CA 0.062 45.257 45.100 0.158 0.000 0.650 30 G HN 2.381 nan 8.290 nan 0.000 0.529 31 G N -2.074 106.819 108.800 0.154 0.000 2.428 31 G HA2 0.643 4.603 3.960 -0.000 0.000 0.681 31 G HA3 0.643 4.603 3.960 -0.000 0.000 0.681 31 G C 0.525 175.506 174.900 0.135 0.000 1.340 31 G CA 1.132 46.321 45.100 0.147 0.000 0.915 31 G HN 2.605 nan 8.290 nan 0.000 0.645 32 G N -0.282 108.608 108.800 0.150 0.000 2.397 32 G HA2 0.610 4.570 3.960 -0.000 0.000 0.453 32 G HA3 0.610 4.570 3.960 -0.000 0.000 0.453 32 G C 0.075 175.126 174.900 0.252 0.000 1.579 32 G CA 0.713 45.872 45.100 0.099 0.000 0.906 32 G HN 1.778 nan 8.290 nan 0.000 0.675 33 E N 0.173 120.480 120.200 0.180 0.000 2.485 33 E HA 0.216 4.566 4.350 -0.000 0.000 0.213 33 E C 0.789 177.565 176.600 0.293 0.000 0.923 33 E CA -0.348 56.217 56.400 0.276 0.000 1.054 33 E CB 0.873 30.668 29.700 0.157 0.000 1.077 33 E HN 0.418 nan 8.360 nan 0.000 0.509 34 R N 1.225 121.777 120.500 0.088 0.000 2.255 34 R HA 0.482 4.822 4.340 -0.000 0.000 0.326 34 R C -0.034 176.170 176.300 -0.159 0.000 0.986 34 R CA -0.096 56.027 56.100 0.038 0.000 0.847 34 R CB 1.794 32.106 30.300 0.019 0.000 1.111 34 R HN 0.170 nan 8.270 nan 0.000 0.452 35 G N 3.498 112.329 108.800 0.053 0.000 3.194 35 G HA2 0.421 4.381 3.960 -0.000 0.000 0.160 35 G HA3 0.421 4.381 3.960 -0.000 0.000 0.160 35 G C -2.375 172.541 174.900 0.027 0.000 1.267 35 G CA -0.603 44.498 45.100 0.001 0.000 0.962 35 G HN 0.364 nan 8.290 nan 0.000 0.612 36 P HA 0.328 nan 4.420 nan 0.000 0.276 36 P C -2.731 174.665 177.300 0.159 0.000 1.261 36 P CA -1.089 62.103 63.100 0.154 0.000 0.800 36 P CB 0.685 32.434 31.700 0.082 0.000 1.066 37 P HA 0.133 nan 4.420 nan 0.000 0.269 37 P C 0.873 178.173 177.300 -0.001 0.000 1.215 37 P CA 0.207 63.455 63.100 0.248 0.000 0.780 37 P CB 0.329 32.150 31.700 0.200 0.000 0.898 38 L N 0.388 121.525 121.223 -0.144 0.000 2.202 38 L HA 0.105 4.445 4.340 -0.000 0.000 0.205 38 L C 0.749 177.593 176.870 -0.043 0.000 1.083 38 L CA 1.010 55.681 54.840 -0.282 0.000 0.790 38 L CB -0.418 41.121 42.059 -0.866 0.000 0.942 38 L HN 0.517 nan 8.230 nan 0.000 0.452 39 D N -3.098 117.336 120.400 0.057 0.000 2.838 39 D HA 0.267 4.907 4.640 -0.000 0.000 0.334 39 D C 0.527 176.898 176.300 0.117 0.000 1.315 39 D CA -0.011 54.069 54.000 0.134 0.000 0.917 39 D CB 0.771 41.715 40.800 0.241 0.000 1.435 39 D HN -0.165 nan 8.370 nan 0.000 0.517 40 A N -0.461 122.419 122.820 0.101 0.000 1.933 40 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 40 A C 1.948 179.569 177.584 0.061 0.000 1.175 40 A CA 2.469 54.544 52.037 0.064 0.000 0.628 40 A CB -1.374 17.656 19.000 0.050 0.000 0.814 40 A HN 0.585 nan 8.150 nan 0.000 0.444 41 T N -0.264 114.342 114.554 0.087 0.000 2.674 41 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 41 T C 1.717 176.463 174.700 0.077 0.000 1.039 41 T CA 1.710 63.825 62.100 0.025 0.000 1.150 41 T CB -0.440 68.333 68.868 -0.157 0.000 0.864 41 T HN 0.568 nan 8.240 nan 0.000 0.427 42 D N 0.475 121.004 120.400 0.215 0.000 2.265 42 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 42 D C 2.262 178.669 176.300 0.178 0.000 0.977 42 D CA 0.843 55.001 54.000 0.262 0.000 0.871 42 D CB -0.038 40.895 40.800 0.223 0.000 0.925 42 D HN 0.247 nan 8.370 nan 0.000 0.485 43 R N -0.973 119.573 120.500 0.077 0.000 2.161 43 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 43 R C 2.323 178.593 176.300 -0.051 0.000 1.055 43 R CA 0.709 56.796 56.100 -0.021 0.000 0.996 43 R CB -0.121 30.167 30.300 -0.020 0.000 0.901 43 R HN 0.293 nan 8.270 nan 0.000 0.456 44 C N -0.447 118.837 119.300 -0.027 0.000 2.440 44 C HA -0.089 4.371 4.460 -0.000 0.000 0.278 44 C C 2.657 177.614 174.990 -0.054 0.000 1.295 44 C CA 0.114 59.098 59.018 -0.057 0.000 1.738 44 C CB -0.788 26.899 27.740 -0.087 0.000 1.987 44 C HN 0.589 nan 8.230 nan 0.000 0.492 45 C N 0.171 119.461 119.300 -0.017 0.000 2.446 45 C HA -0.000 4.460 4.460 -0.000 0.000 0.279 45 C C 2.511 177.515 174.990 0.023 0.000 1.366 45 C CA 0.535 59.567 59.018 0.024 0.000 1.763 45 C CB -1.452 26.355 27.740 0.111 0.000 1.929 45 C HN 0.650 nan 8.230 nan 0.000 0.509 46 L N 1.927 123.087 121.223 -0.105 0.000 2.179 46 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 46 L C 2.459 179.206 176.870 -0.206 0.000 1.096 46 L CA 2.105 56.745 54.840 -0.334 0.000 0.779 46 L CB -0.936 40.632 42.059 -0.817 0.000 0.922 46 L HN 0.188 nan 8.230 nan 0.000 0.443 47 A N -1.211 121.526 122.820 -0.138 0.000 1.930 47 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 47 A C 2.243 179.783 177.584 -0.073 0.000 1.175 47 A CA 1.621 53.599 52.037 -0.098 0.000 0.627 47 A CB -0.982 17.976 19.000 -0.071 0.000 0.815 47 A HN 0.701 nan 8.150 nan 0.000 0.443 48 H N 0.378 119.343 119.070 -0.175 0.000 2.270 48 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 48 H C 2.345 177.487 175.328 -0.310 0.000 1.077 48 H CA 2.155 58.052 56.048 -0.252 0.000 1.294 48 H CB -0.279 29.315 29.762 -0.280 0.000 1.371 48 H HN 0.377 nan 8.280 nan 0.000 0.491 49 S N -0.832 114.737 115.700 -0.219 0.000 2.374 49 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 49 S C 2.519 177.043 174.600 -0.127 0.000 1.037 49 S CA 1.338 59.422 58.200 -0.193 0.000 1.024 49 S CB -0.725 62.454 63.200 -0.035 0.000 0.861 49 S HN 0.604 nan 8.310 nan 0.000 0.456 50 C N 0.201 119.434 119.300 -0.111 0.000 2.432 50 C HA 0.001 4.461 4.460 -0.000 0.000 0.280 50 C C 2.903 177.861 174.990 -0.053 0.000 1.353 50 C CA -0.257 58.719 59.018 -0.069 0.000 1.766 50 C CB -1.543 26.149 27.740 -0.079 0.000 1.924 50 C HN 0.748 nan 8.230 nan 0.000 0.509 51 C N -0.530 118.714 119.300 -0.094 0.000 2.450 51 C HA -0.043 4.417 4.460 -0.000 0.000 0.279 51 C C 2.527 177.557 174.990 0.066 0.000 1.335 51 C CA 0.742 59.732 59.018 -0.045 0.000 1.749 51 C CB -1.319 26.370 27.740 -0.084 0.000 1.963 51 C HN 0.657 nan 8.230 nan 0.000 0.501 52 Y N 0.830 121.019 120.300 -0.185 0.000 2.395 52 Y HA 0.018 4.568 4.550 -0.000 0.000 0.293 52 Y C 2.054 177.905 175.900 -0.082 0.000 1.123 52 Y CA 1.274 59.286 58.100 -0.148 0.000 1.227 52 Y CB -0.932 37.426 38.460 -0.170 0.000 1.012 52 Y HN 0.330 nan 8.280 nan 0.000 0.552 53 D N -0.899 119.557 120.400 0.094 0.000 2.351 53 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 53 D C 1.466 177.779 176.300 0.022 0.000 0.968 53 D CA 1.439 55.466 54.000 0.045 0.000 0.899 53 D CB -0.202 40.611 40.800 0.023 0.000 0.907 53 D HN 0.334 nan 8.370 nan 0.000 0.514 54 T N -2.172 112.393 114.554 0.018 0.000 3.243 54 T HA 0.284 4.634 4.350 -0.000 0.000 0.264 54 T C 0.533 175.227 174.700 -0.011 0.000 1.000 54 T CA -0.346 61.755 62.100 0.001 0.000 0.901 54 T CB -0.360 68.506 68.868 -0.004 0.000 1.083 54 T HN 0.001 nan 8.240 nan 0.000 0.559 55 L N 1.667 122.880 121.223 -0.017 0.000 2.725 55 L HA 0.418 4.758 4.340 -0.000 0.000 0.270 55 L C -2.652 174.192 176.870 -0.044 0.000 1.422 55 L CA -1.940 52.873 54.840 -0.045 0.000 0.770 55 L CB 0.961 42.965 42.059 -0.091 0.000 1.081 55 L HN 0.063 nan 8.230 nan 0.000 0.527 68 P HA -0.230 nan 4.420 nan 0.000 0.218 68 P C 1.035 178.073 177.300 -0.436 0.000 1.150 68 P CA 1.376 64.130 63.100 -0.575 0.000 0.841 68 P CB 0.118 31.045 31.700 -1.289 0.000 0.784 69 K N -0.611 119.647 120.400 -0.235 0.000 2.211 69 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 69 K C 2.257 178.880 176.600 0.038 0.000 1.050 69 K CA 1.999 58.299 56.287 0.022 0.000 0.945 69 K CB -0.358 32.198 32.500 0.093 0.000 0.732 69 K HN 0.391 nan 8.250 nan 0.000 0.451 70 T N -2.113 112.440 114.554 -0.001 0.000 3.071 70 T HA -0.025 4.325 4.350 -0.000 0.000 0.239 70 T C 0.790 175.502 174.700 0.021 0.000 0.997 70 T CA -0.349 61.760 62.100 0.016 0.000 1.134 70 T CB -0.238 68.636 68.868 0.009 0.000 0.928 70 T HN -0.079 nan 8.240 nan 0.000 0.453 71 D N 2.324 122.732 120.400 0.014 0.000 2.703 71 D HA -0.055 4.585 4.640 -0.000 0.000 0.225 71 D C -0.065 176.292 176.300 0.096 0.000 1.119 71 D CA 0.587 54.615 54.000 0.046 0.000 0.845 71 D CB 0.518 41.340 40.800 0.037 0.000 1.182 71 D HN 0.225 nan 8.370 nan 0.000 0.493 72 R N 2.375 122.925 120.500 0.084 0.000 2.668 72 R HA 0.497 4.837 4.340 -0.000 0.000 0.279 72 R C -0.231 176.161 176.300 0.153 0.000 0.976 72 R CA -0.585 55.541 56.100 0.043 0.000 0.978 72 R CB 1.449 31.750 30.300 0.001 0.000 1.133 72 R HN 0.588 nan 8.270 nan 0.000 0.484 73 Y N -2.107 118.225 120.300 0.054 0.000 2.953 73 Y HA 0.586 5.137 4.550 0.000 0.000 0.321 73 Y C -1.359 174.596 175.900 0.093 0.000 1.514 73 Y CA -1.225 56.913 58.100 0.063 0.000 1.091 73 Y CB 1.229 39.728 38.460 0.065 0.000 1.700 73 Y HN 0.318 nan 8.280 nan 0.000 0.436 74 K N -0.134 120.529 120.400 0.438 0.000 2.509 74 K HA 0.633 4.953 4.320 -0.000 0.000 0.266 74 K C -2.151 174.727 176.600 0.464 0.000 0.987 74 K CA -0.960 55.491 56.287 0.274 0.000 0.868 74 K CB 3.274 35.836 32.500 0.102 0.000 1.421 74 K HN 0.812 nan 8.250 nan 0.000 0.444 75 Y N -1.643 118.750 120.300 0.154 0.000 2.604 75 Y HA 0.520 5.069 4.550 -0.000 0.000 0.331 75 Y C -1.649 174.294 175.900 0.072 0.000 1.158 75 Y CA -1.385 56.794 58.100 0.132 0.000 1.056 75 Y CB 0.982 39.552 38.460 0.184 0.000 1.330 75 Y HN 0.225 nan 8.280 nan 0.000 0.457 76 K N 1.429 121.905 120.400 0.126 0.000 2.258 76 K HA 0.577 4.896 4.320 -0.000 0.000 0.236 76 K C -0.798 175.875 176.600 0.122 0.000 1.008 76 K CA -1.179 55.122 56.287 0.023 0.000 0.869 76 K CB 1.364 33.881 32.500 0.028 0.000 1.171 76 K HN 0.747 nan 8.250 nan 0.000 0.447 77 R N 1.427 121.961 120.500 0.058 0.000 2.860 77 R HA 0.237 4.577 4.340 -0.000 0.000 0.282 77 R C -0.662 175.667 176.300 0.048 0.000 1.408 77 R CA -0.274 55.874 56.100 0.080 0.000 1.636 77 R CB 0.112 30.448 30.300 0.060 0.000 1.187 77 R HN 0.653 nan 8.270 nan 0.000 0.611 78 E N 1.536 121.766 120.200 0.050 0.000 2.089 78 E HA 0.071 4.421 4.350 -0.000 0.000 0.284 78 E C 0.062 176.680 176.600 0.029 0.000 1.023 78 E CA -0.088 56.332 56.400 0.033 0.000 0.819 78 E CB 0.349 30.067 29.700 0.031 0.000 1.076 78 E HN 0.421 nan 8.360 nan 0.000 0.396 79 N N 3.709 122.422 118.700 0.022 0.000 2.758 79 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 79 N C -0.051 175.472 175.510 0.021 0.000 1.076 79 N CA 0.120 53.181 53.050 0.018 0.000 0.696 79 N CB -0.831 37.665 38.487 0.015 0.000 0.979 79 N HN 0.867 nan 8.380 nan 0.000 0.550 80 G N 0.399 109.215 108.800 0.026 0.000 2.392 80 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.290 80 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.290 80 G C -0.507 174.411 174.900 0.030 0.000 1.032 80 G CA 1.052 46.169 45.100 0.028 0.000 1.269 80 G HN 0.783 nan 8.290 nan 0.000 0.511 81 E N -0.737 119.490 120.200 0.044 0.000 2.403 81 E HA 0.383 4.733 4.350 -0.000 0.000 0.280 81 E C -0.800 175.844 176.600 0.074 0.000 1.101 81 E CA -1.085 55.341 56.400 0.042 0.000 0.856 81 E CB 1.137 30.855 29.700 0.029 0.000 1.303 81 E HN 0.294 nan 8.360 nan 0.000 0.441 82 I N 3.056 123.662 120.570 0.059 0.000 2.321 82 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 82 I C -0.317 175.849 176.117 0.082 0.000 0.998 82 I CA -0.718 60.637 61.300 0.092 0.000 1.227 82 I CB 0.800 38.789 38.000 -0.019 0.000 1.368 82 I HN 0.282 nan 8.210 nan 0.000 0.466 83 I N 5.843 126.495 120.570 0.138 0.000 2.355 83 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 83 I C 0.183 176.382 176.117 0.137 0.000 0.999 83 I CA -0.445 60.915 61.300 0.100 0.000 1.163 83 I CB 1.244 39.293 38.000 0.082 0.000 1.316 83 I HN 0.566 nan 8.210 nan 0.000 0.454 84 C N 5.229 124.577 119.300 0.079 0.000 2.520 84 C HA 0.320 4.780 4.460 -0.000 0.000 0.376 84 C C 1.032 176.060 174.990 0.064 0.000 1.268 84 C CA -0.588 58.473 59.018 0.071 0.000 2.414 84 C CB 0.310 28.032 27.740 -0.030 0.000 2.521 84 C HN 0.838 nan 8.230 nan 0.000 0.618 85 E N 1.040 121.285 120.200 0.075 0.000 2.312 85 E HA 0.273 4.622 4.350 -0.000 0.000 0.259 85 E C -0.562 176.049 176.600 0.018 0.000 1.122 85 E CA -0.439 55.998 56.400 0.061 0.000 0.922 85 E CB 0.454 30.212 29.700 0.097 0.000 1.109 85 E HN 0.592 nan 8.360 nan 0.000 0.442 86 N N -0.051 118.660 118.700 0.018 0.000 2.200 86 N HA 0.024 4.764 4.740 -0.000 0.000 0.224 86 N C 0.697 176.211 175.510 0.007 0.000 1.179 86 N CA 0.175 53.227 53.050 0.004 0.000 0.877 86 N CB 0.904 39.393 38.487 0.003 0.000 1.072 86 N HN 0.505 nan 8.380 nan 0.000 0.519 87 S N 0.146 115.858 115.700 0.020 0.000 2.393 87 S HA -0.185 4.284 4.470 -0.000 0.000 0.235 87 S C 0.900 175.508 174.600 0.012 0.000 1.061 87 S CA 2.039 60.252 58.200 0.022 0.000 1.129 87 S CB -0.272 62.952 63.200 0.040 0.000 1.011 87 S HN 0.550 nan 8.310 nan 0.000 0.436 88 T N -1.887 112.671 114.554 0.007 0.000 2.883 88 T HA 0.611 4.961 4.350 -0.000 0.000 0.301 88 T C -0.153 174.536 174.700 -0.017 0.000 1.158 88 T CA -0.211 61.887 62.100 -0.002 0.000 1.007 88 T CB 1.442 70.312 68.868 0.003 0.000 1.186 88 T HN 0.197 nan 8.240 nan 0.000 0.499 92 K N 1.814 122.182 120.400 -0.054 0.000 2.059 92 K HA -0.269 4.051 4.320 -0.000 0.000 0.212 92 K C 1.773 178.241 176.600 -0.220 0.000 1.050 92 K CA 2.298 58.540 56.287 -0.075 0.000 0.927 92 K CB -0.207 32.307 32.500 0.023 0.000 0.714 92 K HN 0.431 nan 8.250 nan 0.000 0.447 93 K N 1.537 121.854 120.400 -0.138 0.000 2.097 93 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 93 K C 1.798 178.300 176.600 -0.164 0.000 1.050 93 K CA 1.381 57.582 56.287 -0.144 0.000 0.938 93 K CB 0.051 32.507 32.500 -0.072 0.000 0.718 93 K HN 0.043 nan 8.250 nan 0.000 0.442 94 R N -0.020 120.399 120.500 -0.134 0.000 2.200 94 R HA 0.146 4.486 4.340 -0.000 0.000 0.208 94 R C 2.083 178.310 176.300 -0.122 0.000 1.033 94 R CA 1.034 57.070 56.100 -0.106 0.000 1.000 94 R CB -0.095 30.162 30.300 -0.072 0.000 0.906 94 R HN 0.296 nan 8.270 nan 0.000 0.462 95 I N -0.318 120.137 120.570 -0.193 0.000 2.716 95 I HA -0.181 3.989 4.170 -0.000 0.000 0.259 95 I C 2.531 178.512 176.117 -0.228 0.000 1.172 95 I CA 0.372 61.573 61.300 -0.166 0.000 1.478 95 I CB -0.201 37.696 38.000 -0.172 0.000 1.104 95 I HN 0.168 nan 8.210 nan 0.000 0.439 96 C N 1.344 120.305 119.300 -0.565 0.000 2.450 96 C HA -0.075 4.385 4.460 -0.000 0.000 0.279 96 C C 2.697 177.567 174.990 -0.200 0.000 1.335 96 C CA 0.896 59.534 59.018 -0.632 0.000 1.749 96 C CB -0.784 26.485 27.740 -0.785 0.000 1.963 96 C HN 0.402 nan 8.230 nan 0.000 0.501 97 E N -0.222 119.892 120.200 -0.143 0.000 2.208 97 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 97 E C 2.217 178.810 176.600 -0.012 0.000 0.988 97 E CA 1.003 57.364 56.400 -0.066 0.000 0.828 97 E CB -0.538 29.128 29.700 -0.058 0.000 0.763 97 E HN 0.741 nan 8.360 nan 0.000 0.478 98 C N 1.341 120.659 119.300 0.030 0.000 2.453 98 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 98 C C 2.189 177.292 174.990 0.187 0.000 1.262 98 C CA 0.584 59.661 59.018 0.099 0.000 1.718 98 C CB -0.581 27.273 27.740 0.190 0.000 2.031 98 C HN 0.409 nan 8.230 nan 0.000 0.480 99 D N 0.658 121.193 120.400 0.225 0.000 2.117 99 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 99 D C 2.106 178.412 176.300 0.010 0.000 0.982 99 D CA 1.020 55.135 54.000 0.191 0.000 0.828 99 D CB -0.522 40.423 40.800 0.242 0.000 0.967 99 D HN 0.560 nan 8.370 nan 0.000 0.464 100 K N 1.108 121.492 120.400 -0.027 0.000 2.026 100 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 100 K C 2.074 178.639 176.600 -0.058 0.000 1.048 100 K CA 1.398 57.638 56.287 -0.077 0.000 0.929 100 K CB -0.078 32.378 32.500 -0.074 0.000 0.713 100 K HN 0.001 nan 8.250 nan 0.000 0.439 101 A N 0.872 123.675 122.820 -0.028 0.000 1.940 101 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 101 A C 2.236 179.790 177.584 -0.049 0.000 1.176 101 A CA 1.761 53.781 52.037 -0.028 0.000 0.631 101 A CB -0.713 18.282 19.000 -0.009 0.000 0.814 101 A HN 0.286 nan 8.150 nan 0.000 0.446 102 V N -0.696 119.186 119.914 -0.054 0.000 2.591 102 V HA 0.007 4.127 4.120 -0.000 0.000 0.249 102 V C 2.689 178.656 176.094 -0.212 0.000 1.053 102 V CA 1.867 64.080 62.300 -0.146 0.000 1.068 102 V CB -0.450 31.202 31.823 -0.285 0.000 0.689 102 V HN 0.583 nan 8.190 nan 0.000 0.462 103 A N -0.458 122.247 122.820 -0.192 0.000 1.898 103 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 103 A C 2.311 179.805 177.584 -0.151 0.000 1.181 103 A CA 2.030 53.947 52.037 -0.199 0.000 0.620 103 A CB -0.714 18.191 19.000 -0.158 0.000 0.819 103 A HN 0.398 nan 8.150 nan 0.000 0.442 104 V N -0.988 118.861 119.914 -0.108 0.000 2.295 104 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 104 V C 2.683 178.731 176.094 -0.077 0.000 1.049 104 V CA 1.917 64.172 62.300 -0.076 0.000 1.024 104 V CB -1.126 30.664 31.823 -0.055 0.000 0.648 104 V HN 0.788 nan 8.190 nan 0.000 0.447 105 C N -0.106 119.142 119.300 -0.086 0.000 2.393 105 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 105 C C 2.667 177.604 174.990 -0.088 0.000 1.215 105 C CA 1.515 60.487 59.018 -0.077 0.000 1.743 105 C CB -1.158 26.534 27.740 -0.079 0.000 2.044 105 C HN 0.567 nan 8.230 nan 0.000 0.464 106 L N 0.452 121.586 121.223 -0.149 0.000 2.012 106 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 106 L C 2.977 179.800 176.870 -0.078 0.000 1.073 106 L CA 2.148 56.886 54.840 -0.170 0.000 0.748 106 L CB -0.877 40.927 42.059 -0.425 0.000 0.891 106 L HN 0.430 nan 8.230 nan 0.000 0.431 107 R N 0.875 121.323 120.500 -0.086 0.000 2.070 107 R HA -0.250 4.090 4.340 -0.000 0.000 0.233 107 R C 2.358 178.645 176.300 -0.022 0.000 1.137 107 R CA 2.043 58.116 56.100 -0.045 0.000 0.945 107 R CB -0.168 30.102 30.300 -0.049 0.000 0.845 107 R HN 0.048 nan 8.270 nan 0.000 0.430 108 K N 0.745 121.129 120.400 -0.027 0.000 2.218 108 K HA -0.117 4.202 4.320 -0.000 0.000 0.205 108 K C 1.055 177.656 176.600 0.002 0.000 1.046 108 K CA 1.769 58.048 56.287 -0.013 0.000 0.933 108 K CB -0.044 32.445 32.500 -0.019 0.000 0.728 108 K HN 0.282 nan 8.250 nan 0.000 0.454 109 N N 0.061 118.766 118.700 0.009 0.000 2.230 109 N HA 0.065 4.805 4.740 -0.000 0.000 0.202 109 N C 0.792 176.345 175.510 0.071 0.000 1.119 109 N CA 0.063 53.134 53.050 0.035 0.000 0.851 109 N CB 0.323 38.830 38.487 0.033 0.000 0.990 109 N HN 0.188 nan 8.380 nan 0.000 0.497 110 L N 1.293 122.552 121.223 0.060 0.000 2.261 110 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 110 L C 1.678 178.600 176.870 0.088 0.000 1.114 110 L CA 0.927 55.814 54.840 0.077 0.000 0.777 110 L CB -0.382 41.685 42.059 0.013 0.000 0.910 110 L HN 0.218 nan 8.230 nan 0.000 0.440 111 N N -0.990 117.747 118.700 0.061 0.000 2.571 111 N HA -0.125 4.615 4.740 -0.000 0.000 0.189 111 N C 1.081 176.631 175.510 0.067 0.000 1.154 111 N CA 1.391 54.472 53.050 0.053 0.000 0.907 111 N CB -0.576 37.930 38.487 0.033 0.000 0.977 111 N HN 0.385 nan 8.380 nan 0.000 0.449 112 T N -5.826 108.786 114.554 0.097 0.000 3.209 112 T HA 0.112 4.462 4.350 -0.000 0.000 0.295 112 T C -0.186 174.594 174.700 0.134 0.000 0.977 112 T CA -0.774 61.381 62.100 0.092 0.000 0.922 112 T CB -1.021 67.895 68.868 0.080 0.000 1.152 112 T HN 0.159 nan 8.240 nan 0.000 0.527 113 Y N 3.187 123.513 120.300 0.042 0.000 2.632 113 Y HA 0.386 4.936 4.550 -0.000 0.000 0.329 113 Y C 0.076 176.027 175.900 0.085 0.000 1.174 113 Y CA -0.317 57.819 58.100 0.061 0.000 1.469 113 Y CB 0.391 38.831 38.460 -0.033 0.000 1.242 113 Y HN 0.160 nan 8.280 nan 0.000 0.540 114 N N 5.990 124.547 118.700 -0.238 0.000 2.511 114 N HA 0.115 4.854 4.740 -0.000 0.000 0.249 114 N C 0.318 175.608 175.510 -0.366 0.000 0.971 114 N CA -0.306 52.556 53.050 -0.312 0.000 0.938 114 N CB 1.287 39.374 38.487 -0.666 0.000 1.131 114 N HN 0.781 nan 8.380 nan 0.000 0.505 115 K N 1.688 122.013 120.400 -0.125 0.000 2.286 115 K HA -0.194 4.126 4.320 -0.000 0.000 0.203 115 K C 1.207 177.701 176.600 -0.176 0.000 1.045 115 K CA 1.439 57.690 56.287 -0.059 0.000 0.935 115 K CB 0.222 32.725 32.500 0.007 0.000 0.737 115 K HN 0.478 nan 8.250 nan 0.000 0.460 116 K N -1.312 118.952 120.400 -0.225 0.000 2.404 116 K HA -0.015 4.305 4.320 -0.000 0.000 0.194 116 K C 0.634 177.207 176.600 -0.045 0.000 1.023 116 K CA 0.818 57.019 56.287 -0.142 0.000 1.094 116 K CB 0.244 32.671 32.500 -0.121 0.000 0.841 116 K HN -0.006 nan 8.250 nan 0.000 0.523 117 Y N 0.676 120.743 120.300 -0.389 0.000 2.458 117 Y HA 0.210 4.760 4.550 -0.000 0.000 0.254 117 Y C 1.509 176.931 175.900 -0.797 0.000 1.120 117 Y CA -0.347 57.362 58.100 -0.650 0.000 1.282 117 Y CB -0.115 37.642 38.460 -1.172 0.000 1.109 117 Y HN 0.090 nan 8.280 nan 0.000 0.526 118 T N -0.622 113.684 114.554 -0.412 0.000 2.665 118 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 118 T C 0.387 174.977 174.700 -0.184 0.000 1.035 118 T CA 1.593 63.531 62.100 -0.271 0.000 1.151 118 T CB -0.579 67.992 68.868 -0.494 0.000 0.862 118 T HN 0.266 nan 8.240 nan 0.000 0.438 119 Y N 0.444 120.705 120.300 -0.065 0.000 2.931 119 Y HA 0.426 4.976 4.550 0.001 0.000 0.330 119 Y C -0.663 175.156 175.900 -0.135 0.000 1.115 119 Y CA -1.326 56.720 58.100 -0.090 0.000 1.283 119 Y CB 0.171 38.573 38.460 -0.097 0.000 1.215 119 Y HN 0.140 nan 8.280 nan 0.000 0.534 120 Y N 5.851 126.059 120.300 -0.154 0.000 2.328 120 Y HA 0.390 4.940 4.550 0.001 0.000 0.337 120 Y C -2.283 173.363 175.900 -0.422 0.000 0.966 120 Y CA -3.116 54.776 58.100 -0.346 0.000 1.136 120 Y CB 1.387 39.641 38.460 -0.343 0.000 1.170 120 Y HN 0.318 nan 8.280 nan 0.000 0.470 121 P HA 0.063 nan 4.420 nan 0.000 0.276 121 P C -0.661 176.306 177.300 -0.554 0.000 1.243 121 P CA -0.045 62.612 63.100 -0.739 0.000 0.768 121 P CB 1.113 32.124 31.700 -1.149 0.000 0.856 125 W N 1.849 122.845 121.300 -0.507 0.000 3.077 125 W HA 0.435 5.094 4.660 -0.001 0.000 0.266 125 W C 0.290 176.725 176.519 -0.140 0.000 1.300 125 W CA -0.748 56.330 57.345 -0.445 0.000 1.586 125 W CB -0.457 28.635 29.460 -0.614 0.000 1.103 125 W HN 0.060 nan 8.180 nan 0.000 0.652 126 C N 2.632 122.013 119.300 0.135 0.000 2.145 126 C HA 0.242 4.702 4.460 -0.000 0.000 0.374 126 C C 1.630 176.647 174.990 0.046 0.000 1.035 126 C CA -0.942 58.109 59.018 0.056 0.000 1.431 126 C CB -0.512 27.196 27.740 -0.053 0.000 1.789 126 C HN 0.060 nan 8.230 nan 0.000 0.483 127 K N 1.635 122.065 120.400 0.049 0.000 2.365 127 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 127 K C 1.427 178.052 176.600 0.041 0.000 1.042 127 K CA 0.105 56.421 56.287 0.049 0.000 0.987 127 K CB -0.228 32.295 32.500 0.038 0.000 0.779 127 K HN 0.778 nan 8.250 nan 0.000 0.484 128 G N 3.114 111.936 108.800 0.037 0.000 2.707 128 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.231 128 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.231 128 G C -0.408 174.526 174.900 0.058 0.000 1.246 128 G CA -0.187 44.942 45.100 0.048 0.000 0.852 128 G HN 0.252 nan 8.290 nan 0.000 0.584 129 D N -0.069 120.365 120.400 0.058 0.000 2.362 129 D HA 0.232 4.872 4.640 -0.000 0.000 0.242 129 D C 0.538 176.885 176.300 0.077 0.000 1.132 129 D CA -0.841 53.193 54.000 0.058 0.000 0.907 129 D CB 0.455 41.282 40.800 0.046 0.000 1.195 129 D HN 0.243 nan 8.370 nan 0.000 0.429 130 I N 1.259 121.874 120.570 0.074 0.000 2.989 130 I HA -0.148 4.022 4.170 -0.000 0.000 0.311 130 I C 1.166 177.338 176.117 0.093 0.000 1.221 130 I CA 0.810 62.163 61.300 0.090 0.000 1.449 130 I CB -0.310 37.732 38.000 0.069 0.000 1.325 130 I HN 0.220 nan 8.210 nan 0.000 0.557 131 E N 7.131 127.408 120.200 0.129 0.000 2.344 131 E HA 0.110 4.460 4.350 -0.000 0.000 0.270 131 E C -0.075 176.544 176.600 0.031 0.000 1.021 131 E CA -0.104 56.347 56.400 0.085 0.000 0.887 131 E CB 0.564 30.313 29.700 0.081 0.000 0.997 131 E HN 0.388 nan 8.360 nan 0.000 0.429 132 K N 1.466 121.872 120.400 0.010 0.000 2.098 132 K HA 0.304 4.624 4.320 -0.000 0.000 0.261 132 K C -0.055 176.528 176.600 -0.028 0.000 0.987 132 K CA -0.614 55.671 56.287 -0.002 0.000 0.916 132 K CB 1.055 33.555 32.500 0.000 0.000 1.039 132 K HN 0.488 nan 8.250 nan 0.000 0.455 133 C N 0.000 119.284 119.300 -0.027 0.000 2.653 133 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 133 C CA 0.000 58.993 59.018 -0.042 0.000 1.963 133 C CB 0.000 27.719 27.740 -0.035 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568