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 3aai_1_A DATA FIRST_RESID 7 DATA SEQUENCE HLDPKVREEA RRRLLSAKGH LEGILRXLED EKVYCVDVLK QLKAVEGALD DATA SEQUENCE RVGEXVLRAH LKDHXXXXXX XXDVEEIVEE LXEALK 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.349 175.328 0.035 0.000 0.993 7 H CA 0.000 56.070 56.048 0.036 0.000 1.023 7 H CB 0.000 29.776 29.762 0.023 0.000 1.292 8 L N 2.455 123.779 121.223 0.169 0.000 2.540 8 L HA 0.025 4.366 4.340 0.000 0.000 0.276 8 L C 0.332 177.249 176.870 0.078 0.000 1.212 8 L CA 0.191 55.090 54.840 0.099 0.000 0.893 8 L CB -0.002 42.090 42.059 0.055 0.000 1.138 8 L HN 0.571 nan 8.230 nan 0.000 0.491 9 D N 6.534 126.967 120.400 0.056 0.000 2.583 9 D HA -0.039 4.601 4.640 0.000 0.000 0.232 9 D C -1.771 174.549 176.300 0.033 0.000 1.128 9 D CA -1.173 52.849 54.000 0.037 0.000 0.859 9 D CB 1.204 42.017 40.800 0.023 0.000 1.169 9 D HN 0.430 nan 8.370 nan 0.000 0.481 10 P HA -0.150 nan 4.420 nan 0.000 0.216 10 P C 1.125 178.434 177.300 0.016 0.000 1.150 10 P CA 2.621 65.735 63.100 0.023 0.000 0.837 10 P CB 0.074 31.788 31.700 0.022 0.000 0.786 11 K N -0.363 120.046 120.400 0.014 0.000 2.148 11 K HA -0.058 4.262 4.320 0.000 0.000 0.204 11 K C 2.041 178.648 176.600 0.011 0.000 1.050 11 K CA 1.669 57.962 56.287 0.011 0.000 0.942 11 K CB -1.710 30.796 32.500 0.009 0.000 0.724 11 K HN 0.002 nan 8.250 nan 0.000 0.446 12 V N 1.112 121.035 119.914 0.015 0.000 2.379 12 V HA -0.169 3.951 4.120 0.000 0.000 0.245 12 V C 2.553 178.655 176.094 0.013 0.000 1.044 12 V CA 1.578 63.888 62.300 0.016 0.000 1.036 12 V CB -0.474 31.362 31.823 0.022 0.000 0.664 12 V HN 0.522 nan 8.190 nan 0.000 0.453 13 R N 0.094 120.602 120.500 0.013 0.000 2.091 13 R HA -0.194 4.146 4.340 0.000 0.000 0.238 13 R C 2.327 178.631 176.300 0.005 0.000 1.136 13 R CA 1.870 57.974 56.100 0.007 0.000 0.959 13 R CB -0.316 29.987 30.300 0.005 0.000 0.856 13 R HN 0.635 nan 8.270 nan 0.000 0.437 14 E N 0.208 120.412 120.200 0.007 0.000 2.051 14 E HA -0.232 4.118 4.350 0.000 0.000 0.192 14 E C 1.959 178.562 176.600 0.006 0.000 0.991 14 E CA 1.182 57.585 56.400 0.005 0.000 0.799 14 E CB -0.030 29.674 29.700 0.006 0.000 0.748 14 E HN 0.197 nan 8.360 nan 0.000 0.449 15 E N 1.028 121.232 120.200 0.007 0.000 2.110 15 E HA -0.143 4.207 4.350 0.000 0.000 0.193 15 E C 1.815 178.419 176.600 0.008 0.000 0.988 15 E CA 1.334 57.738 56.400 0.007 0.000 0.804 15 E CB -0.215 29.490 29.700 0.009 0.000 0.745 15 E HN 0.236 nan 8.360 nan 0.000 0.458 16 A N 0.792 123.616 122.820 0.007 0.000 1.902 16 A HA -0.174 4.146 4.320 0.000 0.000 0.217 16 A C 2.216 179.803 177.584 0.005 0.000 1.181 16 A CA 1.584 53.625 52.037 0.006 0.000 0.623 16 A CB -0.438 18.564 19.000 0.005 0.000 0.818 16 A HN 0.193 nan 8.150 nan 0.000 0.443 17 R N -0.676 119.826 120.500 0.004 0.000 2.075 17 R HA -0.079 4.261 4.340 0.000 0.000 0.232 17 R C 2.451 178.754 176.300 0.006 0.000 1.126 17 R CA 1.431 57.533 56.100 0.003 0.000 0.963 17 R CB -0.320 29.981 30.300 0.002 0.000 0.858 17 R HN 0.513 nan 8.270 nan 0.000 0.435 18 R N 0.430 120.934 120.500 0.006 0.000 2.081 18 R HA -0.079 4.261 4.340 0.000 0.000 0.235 18 R C 2.353 178.659 176.300 0.010 0.000 1.131 18 R CA 1.271 57.375 56.100 0.007 0.000 0.960 18 R CB -0.236 30.068 30.300 0.006 0.000 0.856 18 R HN 0.242 nan 8.270 nan 0.000 0.436 19 R N 0.602 121.109 120.500 0.011 0.000 2.092 19 R HA -0.034 4.306 4.340 0.000 0.000 0.231 19 R C 2.287 178.598 176.300 0.019 0.000 1.119 19 R CA 0.990 57.099 56.100 0.015 0.000 0.970 19 R CB -0.293 30.015 30.300 0.014 0.000 0.864 19 R HN 0.231 nan 8.270 nan 0.000 0.440 20 L N 0.500 121.732 121.223 0.014 0.000 2.313 20 L HA -0.087 4.253 4.340 0.000 0.000 0.214 20 L C 2.246 179.126 176.870 0.017 0.000 1.119 20 L CA 0.193 55.041 54.840 0.014 0.000 0.809 20 L CB -0.242 41.822 42.059 0.007 0.000 0.933 20 L HN 0.140 nan 8.230 nan 0.000 0.449 21 L N -0.661 120.571 121.223 0.015 0.000 2.056 21 L HA -0.132 4.208 4.340 0.000 0.000 0.207 21 L C 2.533 179.417 176.870 0.023 0.000 1.078 21 L CA 1.721 56.570 54.840 0.015 0.000 0.749 21 L CB -0.401 41.665 42.059 0.010 0.000 0.901 21 L HN 0.057 nan 8.230 nan 0.000 0.433 22 S N -0.244 115.472 115.700 0.026 0.000 2.368 22 S HA -0.093 4.377 4.470 0.000 0.000 0.224 22 S C 2.114 176.755 174.600 0.068 0.000 1.029 22 S CA 0.976 59.196 58.200 0.034 0.000 0.988 22 S CB -0.575 62.640 63.200 0.026 0.000 0.838 22 S HN 0.640 nan 8.310 nan 0.000 0.462 23 A N 2.092 124.951 122.820 0.066 0.000 1.908 23 A HA -0.213 4.107 4.320 0.000 0.000 0.218 23 A C 2.034 179.662 177.584 0.074 0.000 1.181 23 A CA 2.033 54.118 52.037 0.081 0.000 0.627 23 A CB -0.604 18.419 19.000 0.040 0.000 0.818 23 A HN 0.510 nan 8.150 nan 0.000 0.445 24 K N -0.605 119.823 120.400 0.047 0.000 2.057 24 K HA -0.103 4.217 4.320 0.000 0.000 0.207 24 K C 2.032 178.664 176.600 0.053 0.000 1.049 24 K CA 1.519 57.828 56.287 0.037 0.000 0.931 24 K CB -0.602 31.912 32.500 0.022 0.000 0.714 24 K HN 0.361 nan 8.250 nan 0.000 0.440 25 G N -0.080 108.755 108.800 0.058 0.000 2.418 25 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 25 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 25 G C 1.371 176.331 174.900 0.101 0.000 1.158 25 G CA 1.253 46.386 45.100 0.056 0.000 0.771 25 G HN 0.568 nan 8.290 nan 0.000 0.545 26 H N -0.778 118.294 119.070 0.002 0.000 2.353 26 H HA -0.009 4.547 4.556 0.000 0.000 0.300 26 H C 2.502 177.832 175.328 0.004 0.000 1.090 26 H CA 0.726 56.776 56.048 0.003 0.000 1.327 26 H CB 0.083 29.846 29.762 0.002 0.000 1.383 26 H HN 0.249 nan 8.280 nan 0.000 0.508 27 L N 1.469 122.757 121.223 0.109 0.000 2.079 27 L HA -0.172 4.168 4.340 0.000 0.000 0.210 27 L C 1.917 178.812 176.870 0.041 0.000 1.081 27 L CA 1.742 56.594 54.840 0.021 0.000 0.752 27 L CB -0.500 41.560 42.059 0.002 0.000 0.896 27 L HN 0.362 nan 8.230 nan 0.000 0.433 28 E N -1.194 119.039 120.200 0.054 0.000 2.204 28 E HA -0.141 4.209 4.350 0.000 0.000 0.194 28 E C 2.058 178.690 176.600 0.052 0.000 0.989 28 E CA 0.788 57.214 56.400 0.042 0.000 0.824 28 E CB -0.361 29.359 29.700 0.035 0.000 0.756 28 E HN 0.664 nan 8.360 nan 0.000 0.477 29 G N 1.441 110.291 108.800 0.083 0.000 2.408 29 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 29 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 29 G C 1.591 176.540 174.900 0.082 0.000 1.150 29 G CA 0.318 45.471 45.100 0.087 0.000 0.776 29 G HN 0.127 nan 8.290 nan 0.000 0.542 30 I N 0.177 120.795 120.570 0.080 0.000 2.315 30 I HA -0.064 4.106 4.170 0.000 0.000 0.248 30 I C 2.639 178.776 176.117 0.033 0.000 1.117 30 I CA 0.437 61.766 61.300 0.048 0.000 1.404 30 I CB -0.188 37.818 38.000 0.010 0.000 1.071 30 I HN 0.123 nan 8.210 nan 0.000 0.419 31 L N 0.346 121.586 121.223 0.029 0.000 2.046 31 L HA -0.163 4.178 4.340 0.000 0.000 0.208 31 L C 2.007 178.891 176.870 0.023 0.000 1.077 31 L CA 0.984 55.837 54.840 0.020 0.000 0.747 31 L CB -0.354 41.716 42.059 0.018 0.000 0.896 31 L HN 0.224 nan 8.230 nan 0.000 0.432 35 E N 0.913 121.119 120.200 0.010 0.000 2.526 35 E HA -0.084 4.266 4.350 0.000 0.000 0.198 35 E C -0.019 176.584 176.600 0.005 0.000 1.091 35 E CA 0.262 56.666 56.400 0.006 0.000 0.880 35 E CB 0.088 29.794 29.700 0.009 0.000 0.873 35 E HN 0.197 nan 8.360 nan 0.000 0.527 36 D N 0.590 120.993 120.400 0.005 0.000 2.193 36 D HA 0.039 4.679 4.640 0.000 0.000 0.244 36 D C 0.619 176.911 176.300 -0.015 0.000 1.064 36 D CA -0.219 53.782 54.000 0.001 0.000 0.845 36 D CB 1.172 41.979 40.800 0.012 0.000 1.148 36 D HN -0.109 nan 8.370 nan 0.000 0.464 37 E N 1.740 121.928 120.200 -0.019 0.000 2.118 37 E HA -0.121 4.229 4.350 0.000 0.000 0.195 37 E C 0.147 176.716 176.600 -0.052 0.000 0.992 37 E CA 0.841 57.223 56.400 -0.029 0.000 0.804 37 E CB 0.189 29.874 29.700 -0.025 0.000 0.741 37 E HN 0.254 nan 8.360 nan 0.000 0.458 38 K N 1.417 121.776 120.400 -0.068 0.000 2.234 38 K HA 0.356 4.676 4.320 0.000 0.000 0.277 38 K C -0.556 175.944 176.600 -0.166 0.000 1.038 38 K CA -0.365 55.843 56.287 -0.131 0.000 0.888 38 K CB 1.958 34.375 32.500 -0.140 0.000 1.091 38 K HN -0.156 nan 8.250 nan 0.000 0.467 39 V N 3.442 123.227 119.914 -0.214 0.000 2.789 39 V HA 0.284 4.404 4.120 0.000 0.000 0.311 39 V C -1.059 174.877 176.094 -0.263 0.000 1.073 39 V CA -1.007 61.190 62.300 -0.171 0.000 0.921 39 V CB 1.576 33.363 31.823 -0.060 0.000 1.009 39 V HN 0.544 nan 8.190 nan 0.000 0.426 40 Y N 2.150 122.454 120.300 0.006 0.000 2.751 40 Y HA 0.245 4.795 4.550 0.000 0.000 0.333 40 Y C 1.541 177.444 175.900 0.006 0.000 1.122 40 Y CA -0.363 57.740 58.100 0.006 0.000 1.367 40 Y CB 0.419 38.883 38.460 0.008 0.000 1.242 40 Y HN 0.749 nan 8.280 nan 0.000 0.505 41 C N 0.246 119.597 119.300 0.086 0.000 2.375 41 C HA -0.251 4.210 4.460 0.000 0.000 0.274 41 C C 2.546 177.577 174.990 0.069 0.000 1.190 41 C CA 1.524 60.577 59.018 0.058 0.000 1.775 41 C CB -0.947 26.811 27.740 0.030 0.000 2.067 41 C HN 0.747 nan 8.230 nan 0.000 0.463 42 V N 0.701 120.666 119.914 0.085 0.000 2.407 42 V HA -0.211 3.909 4.120 0.000 0.000 0.248 42 V C 2.168 178.298 176.094 0.060 0.000 1.055 42 V CA 2.528 64.866 62.300 0.063 0.000 1.049 42 V CB -0.726 31.133 31.823 0.060 0.000 0.662 42 V HN 0.527 nan 8.190 nan 0.000 0.455 43 D N -0.092 120.360 120.400 0.087 0.000 2.144 43 D HA -0.123 4.517 4.640 0.000 0.000 0.200 43 D C 2.034 178.373 176.300 0.065 0.000 0.978 43 D CA 1.089 55.127 54.000 0.064 0.000 0.833 43 D CB -0.029 40.809 40.800 0.063 0.000 0.961 43 D HN 0.206 nan 8.370 nan 0.000 0.470 44 V N 0.547 120.506 119.914 0.075 0.000 2.343 44 V HA -0.209 3.911 4.120 0.000 0.000 0.247 44 V C 2.611 178.721 176.094 0.026 0.000 1.051 44 V CA 1.164 63.494 62.300 0.051 0.000 1.036 44 V CB -0.435 31.416 31.823 0.046 0.000 0.654 44 V HN 0.319 nan 8.190 nan 0.000 0.451 45 L N -0.634 120.605 121.223 0.027 0.000 2.046 45 L HA -0.192 4.148 4.340 0.000 0.000 0.208 45 L C 2.595 179.470 176.870 0.008 0.000 1.077 45 L CA 1.679 56.526 54.840 0.013 0.000 0.747 45 L CB -0.610 41.458 42.059 0.016 0.000 0.896 45 L HN 0.291 nan 8.230 nan 0.000 0.432 46 K N -0.588 119.823 120.400 0.019 0.000 2.057 46 K HA -0.160 4.160 4.320 0.000 0.000 0.206 46 K C 2.237 178.849 176.600 0.019 0.000 1.050 46 K CA 0.946 57.245 56.287 0.019 0.000 0.935 46 K CB -0.040 32.476 32.500 0.026 0.000 0.715 46 K HN 0.280 nan 8.250 nan 0.000 0.439 47 Q N 0.841 120.657 119.800 0.027 0.000 2.084 47 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 47 Q C 2.294 178.222 176.000 -0.120 0.000 0.978 47 Q CA 1.214 57.026 55.803 0.016 0.000 0.844 47 Q CB -0.307 28.468 28.738 0.061 0.000 0.898 47 Q HN 0.351 nan 8.270 nan 0.000 0.426 48 L N 0.753 121.928 121.223 -0.079 0.000 2.012 48 L HA -0.212 4.128 4.340 0.000 0.000 0.210 48 L C 2.379 179.198 176.870 -0.085 0.000 1.073 48 L CA 1.141 55.925 54.840 -0.093 0.000 0.748 48 L CB -0.401 41.629 42.059 -0.048 0.000 0.891 48 L HN 0.103 nan 8.230 nan 0.000 0.431 49 K N -0.011 120.360 120.400 -0.048 0.000 2.148 49 K HA -0.076 4.244 4.320 0.000 0.000 0.204 49 K C 2.120 178.700 176.600 -0.033 0.000 1.050 49 K CA 1.346 57.614 56.287 -0.031 0.000 0.942 49 K CB -0.429 32.065 32.500 -0.011 0.000 0.724 49 K HN 0.298 nan 8.250 nan 0.000 0.446 50 A N 0.902 123.699 122.820 -0.038 0.000 1.873 50 A HA -0.096 4.224 4.320 0.000 0.000 0.215 50 A C 2.481 180.030 177.584 -0.058 0.000 1.186 50 A CA 1.400 53.436 52.037 -0.000 0.000 0.616 50 A CB -0.591 18.476 19.000 0.111 0.000 0.823 50 A HN 0.047 nan 8.150 nan 0.000 0.442 51 V N 0.409 120.189 119.914 -0.224 0.000 2.343 51 V HA -0.262 3.858 4.120 0.000 0.000 0.247 51 V C 2.369 178.411 176.094 -0.087 0.000 1.051 51 V CA 2.222 64.392 62.300 -0.217 0.000 1.036 51 V CB -0.894 30.740 31.823 -0.314 0.000 0.654 51 V HN 0.634 nan 8.190 nan 0.000 0.451 52 E N 0.378 120.534 120.200 -0.073 0.000 2.110 52 E HA -0.164 4.186 4.350 0.000 0.000 0.193 52 E C 2.322 178.909 176.600 -0.020 0.000 0.988 52 E CA 1.247 57.623 56.400 -0.039 0.000 0.804 52 E CB -0.447 29.234 29.700 -0.033 0.000 0.745 52 E HN 0.662 nan 8.360 nan 0.000 0.458 53 G N 1.268 110.060 108.800 -0.014 0.000 2.408 53 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 53 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 53 G C 1.705 176.610 174.900 0.009 0.000 1.150 53 G CA 0.758 45.859 45.100 0.002 0.000 0.776 53 G HN 0.337 nan 8.290 nan 0.000 0.542 54 A N 0.551 123.380 122.820 0.015 0.000 1.930 54 A HA 0.128 4.449 4.320 0.000 0.000 0.217 54 A C 2.418 180.010 177.584 0.013 0.000 1.175 54 A CA 1.130 53.183 52.037 0.026 0.000 0.627 54 A CB -0.339 18.691 19.000 0.050 0.000 0.815 54 A HN 0.355 nan 8.150 nan 0.000 0.443 55 L N -0.669 120.555 121.223 0.002 0.000 2.056 55 L HA -0.175 4.166 4.340 0.000 0.000 0.207 55 L C 2.141 179.010 176.870 -0.000 0.000 1.078 55 L CA 1.385 56.224 54.840 -0.002 0.000 0.749 55 L CB -0.718 41.335 42.059 -0.011 0.000 0.901 55 L HN 0.268 nan 8.230 nan 0.000 0.433 56 D N 0.209 120.609 120.400 -0.000 0.000 2.123 56 D HA -0.165 4.475 4.640 0.000 0.000 0.196 56 D C 2.365 178.669 176.300 0.006 0.000 0.992 56 D CA 1.167 55.168 54.000 0.001 0.000 0.833 56 D CB -0.087 40.714 40.800 0.002 0.000 0.954 56 D HN 0.222 nan 8.370 nan 0.000 0.455 57 R N 0.147 120.652 120.500 0.009 0.000 2.120 57 R HA -0.061 4.279 4.340 0.000 0.000 0.234 57 R C 2.335 178.641 176.300 0.011 0.000 1.123 57 R CA 0.546 56.653 56.100 0.011 0.000 0.975 57 R CB -0.200 30.108 30.300 0.014 0.000 0.866 57 R HN 0.121 nan 8.270 nan 0.000 0.446 58 V N -0.066 119.853 119.914 0.009 0.000 2.379 58 V HA -0.109 4.011 4.120 0.000 0.000 0.245 58 V C 2.398 178.495 176.094 0.006 0.000 1.044 58 V CA 2.040 64.345 62.300 0.008 0.000 1.036 58 V CB -0.779 31.047 31.823 0.006 0.000 0.664 58 V HN 0.497 nan 8.190 nan 0.000 0.453 59 G N -0.512 108.290 108.800 0.003 0.000 2.422 59 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 59 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 59 G C 0.877 175.781 174.900 0.007 0.000 1.146 59 G CA 0.486 45.586 45.100 -0.000 0.000 0.769 59 G HN 0.568 nan 8.290 nan 0.000 0.547 63 L N 1.673 122.924 121.223 0.046 0.000 1.994 63 L HA -0.038 4.302 4.340 0.000 0.000 0.208 63 L C 2.382 179.325 176.870 0.121 0.000 1.071 63 L CA 3.030 57.919 54.840 0.082 0.000 0.745 63 L CB -0.747 41.345 42.059 0.054 0.000 0.892 63 L HN 0.380 nan 8.230 nan 0.000 0.431 64 R N -0.526 120.019 120.500 0.075 0.000 2.094 64 R HA -0.236 4.105 4.340 0.000 0.000 0.239 64 R C 2.165 178.502 176.300 0.062 0.000 1.137 64 R CA 1.884 58.020 56.100 0.060 0.000 0.943 64 R CB -0.587 29.736 30.300 0.038 0.000 0.850 64 R HN 0.558 nan 8.270 nan 0.000 0.433 65 A N -0.150 122.707 122.820 0.062 0.000 1.908 65 A HA -0.251 4.069 4.320 0.000 0.000 0.218 65 A C 1.989 179.607 177.584 0.058 0.000 1.181 65 A CA 1.961 54.025 52.037 0.046 0.000 0.627 65 A CB -0.951 18.076 19.000 0.045 0.000 0.818 65 A HN 0.665 nan 8.150 nan 0.000 0.445 66 H N -0.042 119.033 119.070 0.008 0.000 2.352 66 H HA -0.061 4.496 4.556 0.001 0.000 0.299 66 H C 1.727 177.087 175.328 0.052 0.000 1.097 66 H CA 2.115 58.180 56.048 0.029 0.000 1.311 66 H CB -0.224 29.585 29.762 0.079 0.000 1.377 66 H HN 0.391 nan 8.280 nan 0.000 0.504 67 L N -0.059 121.215 121.223 0.085 0.000 2.044 67 L HA -0.116 4.224 4.340 0.000 0.000 0.205 67 L C 2.492 179.352 176.870 -0.017 0.000 1.075 67 L CA 1.331 56.195 54.840 0.041 0.000 0.747 67 L CB -0.378 41.727 42.059 0.076 0.000 0.903 67 L HN 0.226 nan 8.230 nan 0.000 0.435 68 K N -0.139 120.249 120.400 -0.020 0.000 2.160 68 K HA -0.251 4.069 4.320 0.000 0.000 0.206 68 K C 1.808 178.359 176.600 -0.083 0.000 1.047 68 K CA 1.623 57.890 56.287 -0.034 0.000 0.930 68 K CB -0.251 32.235 32.500 -0.023 0.000 0.720 68 K HN 0.324 nan 8.250 nan 0.000 0.450 69 D N 0.338 120.638 120.400 -0.168 0.000 2.117 69 D HA -0.103 4.537 4.640 0.000 0.000 0.198 69 D C 0.695 176.801 176.300 -0.323 0.000 0.982 69 D CA 1.063 54.890 54.000 -0.288 0.000 0.828 69 D CB 0.260 40.789 40.800 -0.453 0.000 0.967 69 D HN 0.195 nan 8.370 nan 0.000 0.464 80 V N 0.097 119.984 119.914 -0.046 0.000 2.231 80 V HA -0.232 3.888 4.120 0.000 0.000 0.250 80 V C 2.773 178.834 176.094 -0.055 0.000 1.058 80 V CA 2.634 64.897 62.300 -0.062 0.000 1.022 80 V CB -0.346 31.453 31.823 -0.040 0.000 0.640 80 V HN 0.735 nan 8.190 nan 0.000 0.445 81 E N 0.462 120.642 120.200 -0.034 0.000 2.068 81 E HA -0.308 4.042 4.350 0.000 0.000 0.207 81 E C 2.252 178.836 176.600 -0.026 0.000 1.032 81 E CA 2.381 58.767 56.400 -0.025 0.000 0.839 81 E CB -0.447 29.243 29.700 -0.016 0.000 0.758 81 E HN 0.671 nan 8.360 nan 0.000 0.457 82 E N -0.445 119.741 120.200 -0.025 0.000 2.077 82 E HA -0.185 4.166 4.350 0.000 0.000 0.193 82 E C 2.265 178.849 176.600 -0.026 0.000 0.989 82 E CA 1.375 57.764 56.400 -0.018 0.000 0.800 82 E CB -0.216 29.478 29.700 -0.010 0.000 0.746 82 E HN 0.380 nan 8.360 nan 0.000 0.452 83 I N 0.408 120.941 120.570 -0.061 0.000 2.099 83 I HA -0.309 3.861 4.170 0.000 0.000 0.239 83 I C 2.412 178.494 176.117 -0.057 0.000 1.066 83 I CA 1.073 62.311 61.300 -0.104 0.000 1.324 83 I CB -0.367 37.461 38.000 -0.288 0.000 1.037 83 I HN 0.079 nan 8.210 nan 0.000 0.401 84 V N 1.051 120.929 119.914 -0.060 0.000 2.343 84 V HA -0.296 3.824 4.120 0.000 0.000 0.247 84 V C 3.032 179.122 176.094 -0.006 0.000 1.051 84 V CA 2.452 64.737 62.300 -0.026 0.000 1.036 84 V CB -1.470 30.337 31.823 -0.027 0.000 0.654 84 V HN 0.631 nan 8.190 nan 0.000 0.451 85 E N 0.306 120.501 120.200 -0.010 0.000 2.058 85 E HA -0.317 4.034 4.350 0.000 0.000 0.194 85 E C 2.194 178.795 176.600 0.002 0.000 0.997 85 E CA 2.392 58.790 56.400 -0.003 0.000 0.801 85 E CB -1.052 28.645 29.700 -0.005 0.000 0.746 85 E HN 0.814 nan 8.360 nan 0.000 0.450 86 E N 0.097 120.301 120.200 0.006 0.000 2.047 86 E HA 0.191 4.541 4.350 0.000 0.000 0.191 86 E C 1.594 178.198 176.600 0.007 0.000 0.987 86 E CA 0.995 57.401 56.400 0.010 0.000 0.799 86 E CB -0.811 28.902 29.700 0.022 0.000 0.752 86 E HN 0.555 nan 8.360 nan 0.000 0.449 90 A N 1.637 124.448 122.820 -0.016 0.000 1.872 90 A HA 0.022 4.343 4.320 0.000 0.000 0.214 90 A C 1.998 179.571 177.584 -0.018 0.000 1.187 90 A CA 1.091 53.113 52.037 -0.025 0.000 0.614 90 A CB -0.627 18.345 19.000 -0.048 0.000 0.826 90 A HN 0.261 nan 8.150 nan 0.000 0.442 91 L N -1.160 120.056 121.223 -0.012 0.000 2.265 91 L HA -0.119 4.221 4.340 0.000 0.000 0.215 91 L C 0.556 177.423 176.870 -0.004 0.000 1.117 91 L CA 0.935 55.772 54.840 -0.005 0.000 0.782 91 L CB -0.678 41.384 42.059 0.004 0.000 0.914 91 L HN 0.409 nan 8.230 nan 0.000 0.441 92 K N 0.000 120.397 120.400 -0.005 0.000 2.780 92 K HA 0.000 4.320 4.320 0.000 0.000 0.191 92 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 92 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543