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 1n1i_1_C DATA FIRST_RESID 9 DATA SEQUENCE SAHKcIDTNV PENAAcYRYL DGTEEWRcLL GFKEVGGKcV PASITcEENN DATA SEQUENCE GGcAPEAEcT MDDKKEVEcK cTKEGSEPLF EGVFcSSSSG PHH 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.529 174.600 -0.118 0.000 1.055 9 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 9 S CB 0.000 63.169 63.200 -0.053 0.000 0.593 10 A N 1.504 124.202 122.820 -0.203 0.000 2.125 10 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 10 A C 1.272 178.598 177.584 -0.430 0.000 1.156 10 A CA 1.409 53.258 52.037 -0.312 0.000 0.671 10 A CB -0.672 18.092 19.000 -0.393 0.000 0.794 10 A HN 0.638 nan 8.150 nan 0.000 0.459 11 H N -0.870 118.065 119.070 -0.224 0.000 2.551 11 H HA 0.148 4.704 4.556 -0.000 0.000 0.271 11 H C 0.449 175.564 175.328 -0.356 0.000 0.984 11 H CA 0.302 56.085 56.048 -0.440 0.000 1.164 11 H CB 0.065 29.518 29.762 -0.514 0.000 1.437 11 H HN 0.482 nan 8.280 nan 0.000 0.550 12 K N 1.320 121.657 120.400 -0.104 0.000 2.297 12 K HA 0.143 4.462 4.320 -0.000 0.000 0.286 12 K C -0.372 176.189 176.600 -0.064 0.000 1.053 12 K CA -0.314 55.943 56.287 -0.050 0.000 0.940 12 K CB 0.619 33.107 32.500 -0.021 0.000 1.019 12 K HN 0.010 nan 8.250 nan 0.000 0.475 13 c N 5.025 123.601 118.600 -0.040 0.000 2.679 13 c HA 0.133 4.702 4.570 -0.000 0.000 0.417 13 c C 1.785 175.866 174.090 -0.016 0.000 1.302 13 c CA -0.375 55.939 56.329 -0.026 0.000 1.973 13 c CB -0.918 41.594 42.510 0.004 0.000 2.715 13 c HN 0.959 nan 8.230 nan 0.000 0.628 14 I N -1.859 118.704 120.570 -0.011 0.000 4.779 14 I HA 0.251 4.421 4.170 -0.000 0.000 0.339 14 I C 0.259 176.376 176.117 -0.000 0.000 1.293 14 I CA 0.361 61.655 61.300 -0.010 0.000 1.324 14 I CB -0.050 37.940 38.000 -0.018 0.000 1.424 14 I HN 0.403 nan 8.210 nan 0.000 0.489 15 D N 1.650 122.057 120.400 0.012 0.000 2.433 15 D HA 0.194 4.834 4.640 -0.000 0.000 0.211 15 D C 0.195 176.514 176.300 0.032 0.000 1.114 15 D CA 0.500 54.513 54.000 0.021 0.000 0.837 15 D CB 1.235 42.052 40.800 0.029 0.000 0.984 15 D HN 0.180 nan 8.370 nan 0.000 0.505 16 T N 1.389 115.964 114.554 0.035 0.000 2.824 16 T HA 0.275 4.625 4.350 -0.000 0.000 0.280 16 T C 0.140 174.834 174.700 -0.009 0.000 0.995 16 T CA -0.660 61.467 62.100 0.044 0.000 1.009 16 T CB 1.443 70.374 68.868 0.105 0.000 0.955 16 T HN -0.178 nan 8.240 nan 0.000 0.452 17 N N 2.905 121.584 118.700 -0.034 0.000 2.602 17 N HA 0.213 4.953 4.740 -0.000 0.000 0.238 17 N C -0.300 175.099 175.510 -0.184 0.000 1.084 17 N CA -0.148 52.851 53.050 -0.085 0.000 0.952 17 N CB 0.773 39.218 38.487 -0.070 0.000 1.244 17 N HN 0.344 nan 8.380 nan 0.000 0.512 18 V N 3.977 123.771 119.914 -0.200 0.000 2.529 18 V HA 0.104 4.224 4.120 -0.000 0.000 0.292 18 V C -1.562 174.285 176.094 -0.412 0.000 1.028 18 V CA -1.057 61.041 62.300 -0.337 0.000 1.074 18 V CB 0.012 31.716 31.823 -0.197 0.000 0.958 18 V HN 0.428 nan 8.190 nan 0.000 0.481 19 P HA 0.146 nan 4.420 nan 0.000 0.269 19 P C -0.093 176.981 177.300 -0.377 0.000 1.215 19 P CA -0.425 62.352 63.100 -0.539 0.000 0.780 19 P CB 0.484 31.702 31.700 -0.803 0.000 0.898 20 E N 2.133 122.166 120.200 -0.279 0.000 2.414 20 E HA -0.046 4.304 4.350 -0.000 0.000 0.263 20 E C -0.136 176.265 176.600 -0.332 0.000 1.000 20 E CA -0.129 56.124 56.400 -0.245 0.000 0.914 20 E CB -0.202 29.390 29.700 -0.179 0.000 0.948 20 E HN 0.354 nan 8.360 nan 0.000 0.444 21 N N 0.667 119.134 118.700 -0.387 0.000 2.815 21 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 21 N C -1.353 173.894 175.510 -0.439 0.000 1.114 21 N CA 1.048 53.706 53.050 -0.654 0.000 0.717 21 N CB -1.638 36.066 38.487 -1.306 0.000 1.074 21 N HN 0.505 nan 8.380 nan 0.000 0.555 22 A N -0.828 121.832 122.820 -0.267 0.000 2.479 22 A HA 0.956 5.276 4.320 -0.000 0.000 0.296 22 A C -0.659 176.829 177.584 -0.161 0.000 1.121 22 A CA 0.081 52.039 52.037 -0.132 0.000 0.743 22 A CB 1.871 20.795 19.000 -0.126 0.000 1.323 22 A HN 0.519 nan 8.150 nan 0.000 0.415 23 A N -0.606 122.125 122.820 -0.147 0.000 2.374 23 A HA 0.704 5.024 4.320 -0.000 0.000 0.317 23 A C -0.686 176.812 177.584 -0.143 0.000 1.094 23 A CA -0.422 51.304 52.037 -0.519 0.000 0.765 23 A CB 1.049 19.413 19.000 -1.059 0.000 1.268 23 A HN 1.867 nan 8.150 nan 0.000 0.438 24 c N 1.369 119.823 118.600 -0.243 0.000 2.498 24 c HA 0.794 5.364 4.570 -0.000 0.000 0.316 24 c C -1.535 172.495 174.090 -0.100 0.000 1.209 24 c CA -0.590 55.743 56.329 0.005 0.000 1.518 24 c CB 0.699 43.244 42.510 0.059 0.000 2.147 24 c HN 0.857 nan 8.230 nan 0.000 0.483 25 Y N 4.540 124.601 120.300 -0.398 0.000 2.376 25 Y HA 0.622 5.172 4.550 -0.000 0.000 0.340 25 Y C -0.087 175.596 175.900 -0.362 0.000 0.965 25 Y CA -0.515 57.229 58.100 -0.593 0.000 1.078 25 Y CB 0.776 38.369 38.460 -1.444 0.000 1.193 25 Y HN 0.782 nan 8.280 nan 0.000 0.452 26 R N 5.778 125.853 120.500 -0.709 0.000 2.255 26 R HA 0.352 4.692 4.340 -0.000 0.000 0.326 26 R C -1.593 174.380 176.300 -0.545 0.000 0.986 26 R CA -0.397 55.462 56.100 -0.402 0.000 0.847 26 R CB 0.520 30.683 30.300 -0.227 0.000 1.111 26 R HN 0.748 nan 8.270 nan 0.000 0.452 27 Y N 3.118 123.348 120.300 -0.116 0.000 2.300 27 Y HA 0.045 4.595 4.550 -0.000 0.000 0.328 27 Y C 1.255 177.159 175.900 0.005 0.000 1.270 27 Y CA -0.736 57.390 58.100 0.045 0.000 1.352 27 Y CB 0.764 39.312 38.460 0.146 0.000 1.286 27 Y HN 0.509 nan 8.280 nan 0.000 0.536 28 L N 1.432 122.776 121.223 0.201 0.000 2.261 28 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 28 L C 1.799 178.708 176.870 0.064 0.000 1.114 28 L CA 1.473 56.350 54.840 0.062 0.000 0.777 28 L CB -1.063 41.036 42.059 0.066 0.000 0.910 28 L HN 0.745 nan 8.230 nan 0.000 0.440 29 D N -1.480 118.985 120.400 0.109 0.000 2.363 29 D HA 0.058 4.698 4.640 -0.000 0.000 0.226 29 D C 1.610 177.942 176.300 0.053 0.000 1.020 29 D CA 0.835 54.873 54.000 0.064 0.000 0.892 29 D CB -0.079 40.751 40.800 0.051 0.000 0.900 29 D HN 0.298 nan 8.370 nan 0.000 0.531 30 G N -0.703 108.136 108.800 0.065 0.000 2.194 30 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 30 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 30 G C 0.424 175.371 174.900 0.079 0.000 0.987 30 G CA 0.231 45.359 45.100 0.047 0.000 0.635 30 G HN 0.468 nan 8.290 nan 0.000 0.520 31 T N 1.912 116.545 114.554 0.132 0.000 2.901 31 T HA 0.493 4.843 4.350 -0.000 0.000 0.301 31 T C 0.037 174.900 174.700 0.271 0.000 1.012 31 T CA 0.348 62.549 62.100 0.167 0.000 1.135 31 T CB 1.320 70.253 68.868 0.109 0.000 0.936 31 T HN 0.406 nan 8.240 nan 0.000 0.539 32 E N 1.866 122.192 120.200 0.209 0.000 2.222 32 E HA 0.447 4.797 4.350 -0.000 0.000 0.267 32 E C -0.550 176.203 176.600 0.255 0.000 0.884 32 E CA -0.668 55.854 56.400 0.203 0.000 0.764 32 E CB 2.344 32.119 29.700 0.125 0.000 1.169 32 E HN 0.565 nan 8.360 nan 0.000 0.413 33 E N 3.632 124.012 120.200 0.300 0.000 2.292 33 E HA 0.299 4.649 4.350 -0.000 0.000 0.272 33 E C -1.406 175.425 176.600 0.384 0.000 0.881 33 E CA -0.765 55.821 56.400 0.310 0.000 0.754 33 E CB 1.528 31.509 29.700 0.470 0.000 1.201 33 E HN 0.512 nan 8.360 nan 0.000 0.425 34 W N 3.316 124.749 121.300 0.222 0.000 2.781 34 W HA 0.747 5.407 4.660 -0.000 0.000 0.345 34 W C -0.997 175.605 176.519 0.138 0.000 1.085 34 W CA -0.927 56.522 57.345 0.174 0.000 1.198 34 W CB 0.967 30.458 29.460 0.052 0.000 1.423 34 W HN 0.439 nan 8.180 nan 0.000 0.532 35 R N 0.974 121.718 120.500 0.407 0.000 2.739 35 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 35 R C -1.054 175.389 176.300 0.239 0.000 1.010 35 R CA -0.675 55.499 56.100 0.124 0.000 0.897 35 R CB 2.086 32.249 30.300 -0.228 0.000 1.236 35 R HN 0.454 nan 8.270 nan 0.000 0.466 36 c N 1.951 120.665 118.600 0.190 0.000 2.657 36 c HA 0.293 4.863 4.570 -0.000 0.000 0.404 36 c C 0.895 175.046 174.090 0.102 0.000 1.291 36 c CA -0.542 55.883 56.329 0.160 0.000 2.218 36 c CB -0.456 42.175 42.510 0.202 0.000 2.687 36 c HN 0.524 nan 8.230 nan 0.000 0.634 37 L N 2.299 123.580 121.223 0.096 0.000 2.464 37 L HA 0.260 4.600 4.340 -0.000 0.000 0.264 37 L C 0.259 177.293 176.870 0.274 0.000 1.199 37 L CA -0.390 54.547 54.840 0.161 0.000 0.818 37 L CB 0.074 42.219 42.059 0.143 0.000 1.102 37 L HN 0.498 nan 8.230 nan 0.000 0.473 38 L N 1.874 123.221 121.223 0.206 0.000 2.540 38 L HA 0.048 4.388 4.340 -0.000 0.000 0.276 38 L C 1.189 178.155 176.870 0.159 0.000 1.212 38 L CA 0.932 55.861 54.840 0.148 0.000 0.893 38 L CB -0.124 41.996 42.059 0.102 0.000 1.138 38 L HN 1.018 nan 8.230 nan 0.000 0.491 39 G N 2.428 111.253 108.800 0.043 0.000 2.195 39 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.224 39 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.224 39 G C -0.217 174.444 174.900 -0.397 0.000 0.990 39 G CA -0.616 44.378 45.100 -0.177 0.000 0.639 39 G HN 0.401 nan 8.290 nan 0.000 0.514 40 F N 0.574 120.537 119.950 0.022 0.000 2.546 40 F HA 0.756 5.283 4.527 -0.000 0.000 0.320 40 F C 0.266 176.084 175.800 0.030 0.000 1.076 40 F CA -0.931 57.085 58.000 0.026 0.000 0.928 40 F CB 2.224 41.244 39.000 0.033 0.000 1.189 40 F HN 0.034 nan 8.300 nan 0.000 0.465 41 K N 1.457 121.984 120.400 0.211 0.000 2.316 41 K HA 0.295 4.614 4.320 -0.000 0.000 0.251 41 K C -0.918 175.773 176.600 0.151 0.000 0.934 41 K CA -0.651 55.717 56.287 0.135 0.000 0.802 41 K CB 1.735 34.279 32.500 0.073 0.000 1.171 41 K HN 0.776 nan 8.250 nan 0.000 0.426 42 E N 3.008 123.288 120.200 0.133 0.000 2.217 42 E HA 0.159 4.509 4.350 -0.000 0.000 0.279 42 E C -1.361 175.306 176.600 0.112 0.000 1.068 42 E CA -0.391 56.103 56.400 0.156 0.000 0.882 42 E CB 0.784 30.572 29.700 0.147 0.000 1.039 42 E HN 0.240 nan 8.360 nan 0.000 0.418 43 V N 4.125 124.106 119.914 0.113 0.000 2.419 43 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 43 V C 0.428 176.569 176.094 0.079 0.000 1.017 43 V CA -0.198 62.150 62.300 0.081 0.000 0.844 43 V CB 1.387 33.250 31.823 0.067 0.000 1.011 43 V HN 0.939 nan 8.190 nan 0.000 0.429 44 G N 3.570 112.415 108.800 0.074 0.000 2.333 44 G HA2 0.113 4.073 3.960 -0.000 0.000 0.296 44 G HA3 0.113 4.073 3.960 -0.000 0.000 0.296 44 G C 1.152 176.105 174.900 0.088 0.000 1.059 44 G CA 0.549 45.690 45.100 0.068 0.000 1.050 44 G HN 2.356 nan 8.290 nan 0.000 0.508 45 G N -1.249 107.637 108.800 0.142 0.000 2.180 45 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 45 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 45 G C 0.354 175.327 174.900 0.122 0.000 0.989 45 G CA 1.458 46.678 45.100 0.199 0.000 0.692 45 G HN 1.106 nan 8.290 nan 0.000 0.526 46 K N -1.119 119.341 120.400 0.100 0.000 2.426 46 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 46 K C -0.616 176.030 176.600 0.076 0.000 0.941 46 K CA -0.787 55.513 56.287 0.021 0.000 0.808 46 K CB 2.047 34.548 32.500 0.002 0.000 1.265 46 K HN 0.058 nan 8.250 nan 0.000 0.432 47 c N 2.545 121.158 118.600 0.022 0.000 2.225 47 c HA 0.368 4.938 4.570 -0.000 0.000 0.328 47 c C 0.382 174.574 174.090 0.170 0.000 1.187 47 c CA -0.754 55.631 56.329 0.094 0.000 1.665 47 c CB -0.245 42.252 42.510 -0.022 0.000 2.253 47 c HN 0.448 nan 8.230 nan 0.000 0.497 48 V N 6.024 126.094 119.914 0.260 0.000 2.850 48 V HA 0.520 4.639 4.120 -0.000 0.000 0.315 48 V C -2.226 174.062 176.094 0.323 0.000 1.064 48 V CA -2.102 60.370 62.300 0.287 0.000 0.979 48 V CB 2.477 34.384 31.823 0.140 0.000 1.039 48 V HN 0.595 nan 8.190 nan 0.000 0.452 49 P HA 0.399 nan 4.420 nan 0.000 0.268 49 P C -1.194 176.034 177.300 -0.121 0.000 1.205 49 P CA 0.298 63.273 63.100 -0.209 0.000 0.771 49 P CB 0.701 32.311 31.700 -0.151 0.000 0.858 50 A N 1.927 124.637 122.820 -0.183 0.000 2.612 50 A HA 0.580 4.900 4.320 -0.000 0.000 0.293 50 A C -0.766 176.758 177.584 -0.100 0.000 1.075 50 A CA -0.499 51.483 52.037 -0.092 0.000 0.680 50 A CB 1.202 20.180 19.000 -0.037 0.000 1.279 50 A HN 0.311 nan 8.150 nan 0.000 0.411 51 S N 1.335 116.997 115.700 -0.062 0.000 2.411 51 S HA 0.553 5.023 4.470 -0.000 0.000 0.294 51 S C 0.170 174.746 174.600 -0.040 0.000 1.115 51 S CA -0.567 57.601 58.200 -0.054 0.000 1.071 51 S CB -0.891 62.286 63.200 -0.039 0.000 0.967 51 S HN 0.917 nan 8.310 nan 0.000 0.488 52 I N 2.638 123.183 120.570 -0.042 0.000 2.783 52 I HA 0.768 4.937 4.170 -0.000 0.000 0.312 52 I C -0.051 176.053 176.117 -0.021 0.000 0.988 52 I CA -0.562 60.721 61.300 -0.028 0.000 1.182 52 I CB 1.910 39.894 38.000 -0.026 0.000 1.368 52 I HN 0.505 nan 8.210 nan 0.000 0.511 53 T N 2.682 117.227 114.554 -0.016 0.000 3.032 53 T HA 0.258 4.608 4.350 -0.000 0.000 0.312 53 T C 0.448 175.140 174.700 -0.012 0.000 1.078 53 T CA -0.536 61.556 62.100 -0.013 0.000 1.028 53 T CB 1.166 70.027 68.868 -0.012 0.000 1.091 53 T HN 0.838 nan 8.240 nan 0.000 0.457 54 c N 3.226 121.819 118.600 -0.011 0.000 2.400 54 c HA -0.024 4.546 4.570 -0.000 0.000 0.291 54 c C 2.471 176.554 174.090 -0.012 0.000 1.372 54 c CA 0.486 56.808 56.329 -0.011 0.000 1.800 54 c CB -0.988 41.516 42.510 -0.010 0.000 1.869 54 c HN 0.823 nan 8.230 nan 0.000 0.533 55 E N 0.588 120.781 120.200 -0.011 0.000 2.150 55 E HA -0.080 4.269 4.350 -0.000 0.000 0.193 55 E C 0.952 177.545 176.600 -0.012 0.000 0.985 55 E CA 0.741 57.134 56.400 -0.011 0.000 0.814 55 E CB -0.056 29.638 29.700 -0.010 0.000 0.752 55 E HN 0.746 nan 8.360 nan 0.000 0.466 56 E N 0.787 120.980 120.200 -0.013 0.000 2.183 56 E HA 0.104 4.453 4.350 -0.000 0.000 0.271 56 E C -0.161 176.429 176.600 -0.017 0.000 0.919 56 E CA -0.285 56.107 56.400 -0.013 0.000 0.781 56 E CB 0.673 30.367 29.700 -0.011 0.000 1.140 56 E HN 0.025 nan 8.360 nan 0.000 0.402 57 N N 3.816 122.503 118.700 -0.021 0.000 2.678 57 N HA -0.337 4.403 4.740 -0.000 0.000 0.249 57 N C -0.392 175.099 175.510 -0.032 0.000 1.119 57 N CA 0.757 53.790 53.050 -0.029 0.000 0.718 57 N CB -0.704 37.767 38.487 -0.028 0.000 1.060 57 N HN 0.797 nan 8.380 nan 0.000 0.552 58 N N -0.832 117.852 118.700 -0.026 0.000 2.727 58 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 58 N C 0.746 176.242 175.510 -0.022 0.000 1.048 58 N CA 2.337 55.372 53.050 -0.025 0.000 0.714 58 N CB -1.493 36.975 38.487 -0.031 0.000 0.959 58 N HN 0.882 nan 8.380 nan 0.000 0.544 59 G N -1.765 107.025 108.800 -0.018 0.000 2.175 59 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.265 59 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.265 59 G C 1.590 176.484 174.900 -0.010 0.000 0.979 59 G CA 1.127 46.219 45.100 -0.013 0.000 0.663 59 G HN 1.833 nan 8.290 nan 0.000 0.533 60 G N -2.526 106.262 108.800 -0.019 0.000 2.194 60 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.236 60 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.236 60 G C 0.785 175.658 174.900 -0.045 0.000 0.987 60 G CA 0.521 45.608 45.100 -0.022 0.000 0.635 60 G HN 1.510 nan 8.290 nan 0.000 0.520 61 c N 1.671 120.246 118.600 -0.041 0.000 2.649 61 c HA 0.692 5.262 4.570 -0.000 0.000 0.377 61 c C 1.698 175.735 174.090 -0.089 0.000 1.321 61 c CA 0.054 56.353 56.329 -0.049 0.000 2.368 61 c CB 0.449 42.942 42.510 -0.028 0.000 2.597 61 c HN 1.258 nan 8.230 nan 0.000 0.678 62 A N 2.813 125.570 122.820 -0.105 0.000 2.507 62 A HA 0.245 4.565 4.320 -0.000 0.000 0.235 62 A C -1.204 176.332 177.584 -0.080 0.000 1.070 62 A CA -0.443 51.513 52.037 -0.134 0.000 0.768 62 A CB -0.480 18.458 19.000 -0.104 0.000 1.011 62 A HN 0.758 nan 8.150 nan 0.000 0.502 63 P HA -0.178 nan 4.420 nan 0.000 0.217 63 P C 0.843 178.125 177.300 -0.029 0.000 1.148 63 P CA 1.672 64.744 63.100 -0.047 0.000 0.828 63 P CB 0.170 31.845 31.700 -0.042 0.000 0.783 64 E N -1.155 119.032 120.200 -0.022 0.000 2.403 64 E HA 0.291 4.641 4.350 -0.000 0.000 0.188 64 E C 0.211 176.805 176.600 -0.011 0.000 1.056 64 E CA -0.213 56.181 56.400 -0.011 0.000 0.892 64 E CB -0.096 29.604 29.700 0.001 0.000 1.049 64 E HN 0.032 nan 8.360 nan 0.000 0.465 65 A N 0.879 123.688 122.820 -0.018 0.000 2.322 65 A HA 0.477 4.796 4.320 -0.000 0.000 0.327 65 A C -0.641 176.935 177.584 -0.013 0.000 1.134 65 A CA -0.710 51.319 52.037 -0.014 0.000 0.831 65 A CB 1.284 20.275 19.000 -0.016 0.000 1.288 65 A HN 0.181 nan 8.150 nan 0.000 0.472 66 E N 0.126 120.320 120.200 -0.009 0.000 2.197 66 E HA 0.422 4.772 4.350 -0.000 0.000 0.281 66 E C -1.071 175.525 176.600 -0.007 0.000 0.995 66 E CA -0.461 55.934 56.400 -0.008 0.000 0.808 66 E CB 1.112 30.809 29.700 -0.005 0.000 1.093 66 E HN 0.692 nan 8.360 nan 0.000 0.394 67 c N 3.913 122.508 118.600 -0.008 0.000 2.358 67 c HA 0.734 5.304 4.570 -0.000 0.000 0.342 67 c C -0.475 173.612 174.090 -0.006 0.000 1.234 67 c CA -0.047 56.278 56.329 -0.007 0.000 1.969 67 c CB 0.124 42.628 42.510 -0.010 0.000 2.346 67 c HN 0.809 nan 8.230 nan 0.000 0.525 68 T N 5.389 119.941 114.554 -0.004 0.000 3.071 68 T HA 0.478 4.828 4.350 -0.000 0.000 0.311 68 T C -0.542 174.156 174.700 -0.003 0.000 1.042 68 T CA -0.755 61.342 62.100 -0.004 0.000 1.028 68 T CB 1.084 69.951 68.868 -0.002 0.000 1.068 68 T HN 0.643 nan 8.240 nan 0.000 0.451 69 M N 1.803 121.400 119.600 -0.005 0.000 2.686 69 M HA 0.655 5.135 4.480 -0.000 0.000 0.262 69 M C -0.609 175.688 176.300 -0.005 0.000 1.139 69 M CA -0.433 54.864 55.300 -0.006 0.000 0.928 69 M CB 1.293 33.888 32.600 -0.008 0.000 1.482 69 M HN 0.832 nan 8.290 nan 0.000 0.545 70 D N -1.135 119.262 120.400 -0.006 0.000 2.639 70 D HA 0.162 4.802 4.640 -0.000 0.000 0.271 70 D C -0.314 175.983 176.300 -0.006 0.000 1.254 70 D CA -0.260 53.737 54.000 -0.005 0.000 0.810 70 D CB 1.356 42.154 40.800 -0.003 0.000 1.351 70 D HN 0.446 nan 8.370 nan 0.000 0.427 71 D N 0.081 120.478 120.400 -0.005 0.000 2.228 71 D HA -0.166 4.474 4.640 -0.000 0.000 0.203 71 D C 1.028 177.324 176.300 -0.006 0.000 0.988 71 D CA 0.875 54.872 54.000 -0.005 0.000 0.864 71 D CB 0.415 41.213 40.800 -0.004 0.000 0.928 71 D HN 0.085 nan 8.370 nan 0.000 0.469 72 K N 0.619 121.016 120.400 -0.006 0.000 2.444 72 K HA 0.044 4.364 4.320 -0.000 0.000 0.193 72 K C 0.686 177.281 176.600 -0.009 0.000 1.024 72 K CA -0.044 56.239 56.287 -0.006 0.000 1.077 72 K CB 0.325 32.823 32.500 -0.004 0.000 0.833 72 K HN 0.193 nan 8.250 nan 0.000 0.517 73 K N 0.950 121.344 120.400 -0.010 0.000 3.274 73 K HA -0.227 4.093 4.320 -0.000 0.000 0.300 73 K C -0.107 176.484 176.600 -0.016 0.000 1.230 73 K CA 1.297 57.576 56.287 -0.014 0.000 0.884 73 K CB -1.348 31.142 32.500 -0.017 0.000 1.242 73 K HN 0.594 nan 8.250 nan 0.000 0.467 74 E N 0.414 120.608 120.200 -0.011 0.000 2.214 74 E HA 0.493 4.843 4.350 -0.000 0.000 0.274 74 E C 0.087 176.685 176.600 -0.004 0.000 0.977 74 E CA -0.992 55.403 56.400 -0.009 0.000 0.827 74 E CB 1.804 31.502 29.700 -0.003 0.000 1.130 74 E HN 0.098 nan 8.360 nan 0.000 0.394 75 V N -0.612 119.302 119.914 -0.001 0.000 2.612 75 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 75 V C -0.395 175.705 176.094 0.010 0.000 1.046 75 V CA -0.670 61.632 62.300 0.003 0.000 0.946 75 V CB 1.387 33.212 31.823 0.002 0.000 1.003 75 V HN 0.950 nan 8.190 nan 0.000 0.459 76 E N 2.411 122.616 120.200 0.008 0.000 2.272 76 E HA 0.612 4.962 4.350 -0.000 0.000 0.269 76 E C -1.732 174.873 176.600 0.009 0.000 0.877 76 E CA -0.663 55.743 56.400 0.011 0.000 0.755 76 E CB 2.179 31.884 29.700 0.008 0.000 1.192 76 E HN 0.976 nan 8.360 nan 0.000 0.422 77 c N 3.478 122.085 118.600 0.012 0.000 2.417 77 c HA 0.611 5.181 4.570 -0.000 0.000 0.324 77 c C -0.716 173.379 174.090 0.008 0.000 1.240 77 c CA -0.830 55.503 56.329 0.008 0.000 1.632 77 c CB 0.736 43.252 42.510 0.010 0.000 2.241 77 c HN 0.641 nan 8.230 nan 0.000 0.499 78 K N 1.206 121.608 120.400 0.003 0.000 2.443 78 K HA 0.457 4.776 4.320 -0.000 0.000 0.252 78 K C -1.485 175.115 176.600 0.000 0.000 0.933 78 K CA -0.358 55.930 56.287 0.002 0.000 0.792 78 K CB 1.678 34.179 32.500 0.001 0.000 1.185 78 K HN 0.660 nan 8.250 nan 0.000 0.425 79 c N 3.171 121.772 118.600 0.001 0.000 2.158 79 c HA 0.070 4.640 4.570 -0.000 0.000 0.350 79 c C 2.033 176.123 174.090 0.000 0.000 1.064 79 c CA -0.634 55.696 56.329 0.000 0.000 1.507 79 c CB -1.359 41.151 42.510 0.000 0.000 1.934 79 c HN 0.962 nan 8.230 nan 0.000 0.479 80 T N -0.288 114.266 114.554 -0.001 0.000 2.759 80 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 80 T C 0.897 175.597 174.700 -0.000 0.000 1.042 80 T CA 0.958 63.057 62.100 -0.001 0.000 1.140 80 T CB -0.043 68.824 68.868 -0.002 0.000 0.864 80 T HN 0.556 nan 8.240 nan 0.000 0.455 81 K N 3.137 123.538 120.400 0.002 0.000 2.491 81 K HA -0.012 4.308 4.320 -0.000 0.000 0.279 81 K C 0.163 176.766 176.600 0.004 0.000 1.026 81 K CA 0.092 56.381 56.287 0.003 0.000 1.070 81 K CB 0.147 32.651 32.500 0.008 0.000 0.887 81 K HN 0.421 nan 8.250 nan 0.000 0.481 82 E N 3.269 123.469 120.200 0.001 0.000 2.351 82 E HA 0.107 4.457 4.350 -0.000 0.000 0.266 82 E C 0.404 177.008 176.600 0.006 0.000 1.031 82 E CA 0.953 57.354 56.400 0.001 0.000 0.911 82 E CB 0.101 29.797 29.700 -0.006 0.000 0.986 82 E HN 0.885 nan 8.360 nan 0.000 0.446 83 G N 3.375 112.181 108.800 0.010 0.000 2.284 83 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.201 83 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.201 83 G C -0.008 174.905 174.900 0.021 0.000 0.998 83 G CA 0.122 45.233 45.100 0.019 0.000 0.651 83 G HN 0.768 nan 8.290 nan 0.000 0.489 84 S N 0.797 116.506 115.700 0.014 0.000 2.451 84 S HA 0.794 5.264 4.470 -0.000 0.000 0.301 84 S C -0.619 173.981 174.600 0.001 0.000 1.116 84 S CA -0.616 57.589 58.200 0.008 0.000 1.093 84 S CB 2.705 65.910 63.200 0.009 0.000 1.017 84 S HN 0.228 nan 8.310 nan 0.000 0.482 85 E N 2.541 122.736 120.200 -0.007 0.000 2.222 85 E HA 0.572 4.922 4.350 -0.000 0.000 0.267 85 E C -2.675 173.916 176.600 -0.016 0.000 0.963 85 E CA -2.638 53.755 56.400 -0.010 0.000 0.837 85 E CB 1.147 30.840 29.700 -0.012 0.000 1.183 85 E HN 0.488 nan 8.360 nan 0.000 0.403 86 P HA 0.301 nan 4.420 nan 0.000 0.285 86 P C -0.854 176.442 177.300 -0.007 0.000 1.259 86 P CA -0.504 62.599 63.100 0.005 0.000 0.794 86 P CB 0.795 32.502 31.700 0.012 0.000 0.940 87 L N 4.631 125.876 121.223 0.037 0.000 2.365 87 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 87 L C 0.175 177.146 176.870 0.168 0.000 1.000 87 L CA -0.331 54.502 54.840 -0.012 0.000 0.819 87 L CB 0.292 42.368 42.059 0.028 0.000 1.284 87 L HN 0.263 nan 8.230 nan 0.000 0.418 88 F N 1.904 121.918 119.950 0.107 0.000 2.983 88 F HA -0.253 4.274 4.527 -0.000 0.000 0.288 88 F C 1.064 176.916 175.800 0.087 0.000 0.980 88 F CA 0.855 58.925 58.000 0.117 0.000 0.965 88 F CB -1.857 37.258 39.000 0.193 0.000 0.967 88 F HN 0.812 nan 8.300 nan 0.000 0.800 89 E N -1.775 118.503 120.200 0.130 0.000 2.883 89 E HA -0.251 4.099 4.350 -0.000 0.000 0.271 89 E C 1.420 178.073 176.600 0.088 0.000 1.049 89 E CA 0.960 57.417 56.400 0.095 0.000 0.817 89 E CB -1.439 28.326 29.700 0.108 0.000 1.407 89 E HN 1.519 nan 8.360 nan 0.000 0.434 90 G N -1.276 107.584 108.800 0.100 0.000 2.159 90 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.227 90 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.227 90 G C 0.714 175.645 174.900 0.051 0.000 0.986 90 G CA 0.141 45.281 45.100 0.067 0.000 0.651 90 G HN 0.293 nan 8.290 nan 0.000 0.523 91 V N -0.775 119.198 119.914 0.098 0.000 2.913 91 V HA 0.272 4.392 4.120 -0.000 0.000 0.260 91 V C 0.878 176.806 176.094 -0.276 0.000 1.098 91 V CA 1.551 63.815 62.300 -0.059 0.000 1.121 91 V CB -0.433 31.388 31.823 -0.004 0.000 0.714 91 V HN 0.338 nan 8.190 nan 0.000 0.487 92 F N -1.963 118.014 119.950 0.045 0.000 2.578 92 F HA 0.558 5.085 4.527 -0.000 0.000 0.311 92 F C -0.279 175.455 175.800 -0.110 0.000 1.094 92 F CA -0.828 57.131 58.000 -0.070 0.000 0.923 92 F CB 1.459 40.386 39.000 -0.121 0.000 1.230 92 F HN -0.274 nan 8.300 nan 0.000 0.450 93 c N 2.114 120.745 118.600 0.053 0.000 2.408 93 c HA 0.647 5.217 4.570 -0.000 0.000 0.321 93 c C 0.299 174.345 174.090 -0.073 0.000 1.245 93 c CA -0.956 55.368 56.329 -0.009 0.000 1.523 93 c CB 0.841 43.351 42.510 -0.001 0.000 2.178 93 c HN 0.931 nan 8.230 nan 0.000 0.488 94 S N 2.822 118.471 115.700 -0.085 0.000 2.617 94 S HA 0.310 4.780 4.470 -0.000 0.000 0.255 94 S C 0.071 174.661 174.600 -0.017 0.000 1.318 94 S CA -0.246 57.895 58.200 -0.097 0.000 0.978 94 S CB 0.423 63.588 63.200 -0.059 0.000 0.961 94 S HN 0.712 nan 8.310 nan 0.000 0.582 95 S N 0.823 116.540 115.700 0.028 0.000 2.480 95 S HA 0.475 4.945 4.470 -0.000 0.000 0.286 95 S C 0.040 174.677 174.600 0.061 0.000 1.180 95 S CA -0.563 57.676 58.200 0.065 0.000 1.075 95 S CB 1.069 64.337 63.200 0.112 0.000 0.996 95 S HN 0.806 nan 8.310 nan 0.000 0.487 96 S N 2.106 117.838 115.700 0.054 0.000 2.580 96 S HA 0.147 4.617 4.470 -0.000 0.000 0.274 96 S C 1.244 175.888 174.600 0.074 0.000 1.329 96 S CA -0.422 57.810 58.200 0.053 0.000 1.036 96 S CB 1.008 64.232 63.200 0.039 0.000 0.919 96 S HN 0.684 nan 8.310 nan 0.000 0.515 97 S N 2.903 118.654 115.700 0.085 0.000 2.603 97 S HA 0.361 4.831 4.470 -0.000 0.000 0.220 97 S C 0.976 175.648 174.600 0.120 0.000 0.967 97 S CA 0.977 59.250 58.200 0.123 0.000 0.920 97 S CB -1.352 61.941 63.200 0.155 0.000 0.773 97 S HN 1.549 nan 8.310 nan 0.000 0.529 98 G N 1.390 110.234 108.800 0.073 0.000 2.451 98 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.208 98 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.208 98 G C -1.876 173.030 174.900 0.011 0.000 1.248 98 G CA -0.138 44.992 45.100 0.050 0.000 0.989 98 G HN 0.255 nan 8.290 nan 0.000 0.559 99 P HA 0.096 nan 4.420 nan 0.000 0.219 99 P C 0.988 178.138 177.300 -0.251 0.000 1.154 99 P CA 1.675 64.703 63.100 -0.120 0.000 0.826 99 P CB 0.026 31.648 31.700 -0.131 0.000 0.795 100 H N -2.208 116.757 119.070 -0.175 0.000 2.557 100 H HA 0.113 4.669 4.556 -0.000 0.000 0.281 100 H C 0.896 176.105 175.328 -0.198 0.000 0.990 100 H CA 0.179 56.092 56.048 -0.225 0.000 1.278 100 H CB 0.171 29.727 29.762 -0.342 0.000 1.451 100 H HN 0.230 nan 8.280 nan 0.000 0.516 101 H N 0.000 119.153 119.070 0.139 0.000 2.539 101 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 101 H CA 0.000 56.098 56.048 0.084 0.000 1.023 101 H CB 0.000 29.805 29.762 0.071 0.000 1.292 101 H HN 0.000 nan 8.280 nan 0.000 0.496