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 2xzn_1_9 DATA FIRST_RESID 72 DATA SEQUENCE KKKKKKKSYT TKKKTKHRHV HTKLGALAFY KLENNGKVSL QQKGCPKCGP DATA SEQUENCE GIFMAKHYDR HYCGKCHLTL KID??????? ?????????? ???????? 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.600 176.600 0.000 0.000 0.988 72 K CA 0.000 56.287 56.287 0.000 0.000 0.838 72 K CB 0.000 32.500 32.500 0.001 0.000 1.064 73 K N 1.791 122.191 120.400 -0.000 0.000 2.557 73 K HA -0.197 4.123 4.320 0.000 0.000 0.264 73 K C -0.531 176.068 176.600 -0.001 0.000 1.014 73 K CA 1.065 57.352 56.287 -0.001 0.000 1.024 73 K CB 0.465 32.965 32.500 -0.000 0.000 0.800 73 K HN 0.418 nan 8.250 nan 0.000 0.485 74 K N 2.623 123.022 120.400 -0.002 0.000 2.237 74 K HA 0.095 4.415 4.320 0.000 0.000 0.270 74 K C 0.072 176.671 176.600 -0.002 0.000 1.015 74 K CA -0.262 56.024 56.287 -0.002 0.000 0.949 74 K CB 0.845 33.342 32.500 -0.004 0.000 0.976 74 K HN 0.378 nan 8.250 nan 0.000 0.472 75 K N 1.957 122.356 120.400 -0.001 0.000 2.149 75 K HA 0.119 4.439 4.320 0.000 0.000 0.245 75 K C 0.279 176.878 176.600 -0.002 0.000 1.024 75 K CA -0.079 56.208 56.287 -0.000 0.000 0.899 75 K CB 0.516 33.017 32.500 0.001 0.000 1.038 75 K HN 0.383 nan 8.250 nan 0.000 0.496 76 K N 1.192 121.592 120.400 -0.000 0.000 2.393 76 K HA 0.417 4.737 4.320 0.000 0.000 0.241 76 K C -0.225 176.375 176.600 -0.000 0.000 1.055 76 K CA -0.759 55.527 56.287 -0.002 0.000 0.951 76 K CB 1.582 34.083 32.500 0.002 0.000 1.285 76 K HN 0.708 nan 8.250 nan 0.000 0.500 77 K N -0.685 119.713 120.400 -0.003 0.000 3.328 77 K HA 0.206 4.526 4.320 0.000 0.000 0.347 77 K C -2.064 174.532 176.600 -0.007 0.000 1.043 77 K CA -0.989 55.300 56.287 0.003 0.000 0.775 77 K CB 0.915 33.414 32.500 -0.002 0.000 1.452 77 K HN 0.518 nan 8.250 nan 0.000 0.441 78 K N 0.737 121.142 120.400 0.009 0.000 2.707 78 K HA 0.281 4.601 4.320 0.000 0.000 0.283 78 K C -1.755 174.858 176.600 0.023 0.000 1.105 78 K CA -0.693 55.579 56.287 -0.025 0.000 1.018 78 K CB 1.615 34.218 32.500 0.170 0.000 1.315 78 K HN 0.448 nan 8.250 nan 0.000 0.495 79 S N 3.577 119.200 115.700 -0.127 0.000 2.601 79 S HA 0.422 4.892 4.470 0.000 0.000 0.312 79 S C -1.079 173.461 174.600 -0.100 0.000 1.107 79 S CA -0.515 57.678 58.200 -0.012 0.000 1.129 79 S CB 0.042 63.232 63.200 -0.017 0.000 0.982 79 S HN 0.414 nan 8.310 nan 0.000 0.469 80 Y N 2.689 122.990 120.300 0.001 0.000 2.308 80 Y HA 0.312 4.862 4.550 0.000 0.000 0.329 80 Y C 1.454 177.354 175.900 0.001 0.000 1.111 80 Y CA -0.846 57.255 58.100 0.002 0.000 1.179 80 Y CB 0.499 38.960 38.460 0.002 0.000 1.201 80 Y HN 0.470 nan 8.280 nan 0.000 0.483 81 T N 0.425 115.048 114.554 0.116 0.000 2.932 81 T HA -0.001 4.349 4.350 0.000 0.000 0.312 81 T C 1.155 175.902 174.700 0.078 0.000 1.071 81 T CA -0.165 61.977 62.100 0.070 0.000 1.128 81 T CB 0.656 69.549 68.868 0.041 0.000 0.984 81 T HN 0.753 nan 8.240 nan 0.000 0.549 82 T N 1.430 116.014 114.554 0.050 0.000 3.023 82 T HA -0.054 4.296 4.350 0.000 0.000 0.266 82 T C 2.028 176.744 174.700 0.027 0.000 1.093 82 T CA 0.889 63.011 62.100 0.036 0.000 1.129 82 T CB -0.094 68.788 68.868 0.023 0.000 0.899 82 T HN 0.780 nan 8.240 nan 0.000 0.491 83 K N 1.726 122.142 120.400 0.027 0.000 1.980 83 K HA -0.020 4.300 4.320 0.000 0.000 0.208 83 K C 2.199 178.813 176.600 0.025 0.000 1.043 83 K CA 1.246 57.545 56.287 0.020 0.000 0.938 83 K CB -0.260 32.250 32.500 0.017 0.000 0.724 83 K HN -0.041 nan 8.250 nan 0.000 0.438 84 K N 2.092 122.514 120.400 0.036 0.000 2.360 84 K HA -0.198 4.122 4.320 0.000 0.000 0.201 84 K C 0.480 177.106 176.600 0.044 0.000 1.046 84 K CA 1.849 58.161 56.287 0.043 0.000 0.940 84 K CB -0.340 32.194 32.500 0.058 0.000 0.748 84 K HN 0.598 nan 8.250 nan 0.000 0.465 85 K N -2.777 117.647 120.400 0.041 0.000 1.736 85 K HA -0.305 4.016 4.320 0.000 0.000 0.128 85 K C -0.116 176.500 176.600 0.026 0.000 0.962 85 K CA 2.090 58.392 56.287 0.024 0.000 0.319 85 K CB -2.066 30.435 32.500 0.003 0.000 0.678 85 K HN 0.127 nan 8.250 nan 0.000 0.853 86 T N 0.019 114.581 114.554 0.013 0.000 2.671 86 T HA 0.603 4.953 4.350 0.000 0.000 0.300 86 T C -1.490 173.229 174.700 0.032 0.000 1.238 86 T CA -1.044 61.068 62.100 0.020 0.000 1.020 86 T CB 1.972 70.839 68.868 -0.001 0.000 1.503 86 T HN 0.482 nan 8.240 nan 0.000 0.497 87 K N 1.608 122.044 120.400 0.060 0.000 2.525 87 K HA 0.413 4.733 4.320 0.000 0.000 0.254 87 K C -1.080 175.632 176.600 0.187 0.000 0.934 87 K CA -1.004 55.361 56.287 0.129 0.000 0.802 87 K CB 1.554 34.118 32.500 0.107 0.000 1.295 87 K HN 0.824 nan 8.250 nan 0.000 0.433 88 H N 1.013 120.063 119.070 -0.032 0.000 2.546 88 H HA 0.435 4.991 4.556 0.000 0.000 0.365 88 H C -0.523 174.775 175.328 -0.050 0.000 1.220 88 H CA -0.564 55.462 56.048 -0.038 0.000 1.386 88 H CB 0.666 30.400 29.762 -0.046 0.000 1.510 88 H HN 0.407 nan 8.280 nan 0.000 0.591 89 R N 0.235 120.688 120.500 -0.080 0.000 2.668 89 R HA 0.236 4.576 4.340 0.000 0.000 0.279 89 R C 0.015 176.221 176.300 -0.156 0.000 0.976 89 R CA -0.992 55.031 56.100 -0.129 0.000 0.978 89 R CB 1.055 31.347 30.300 -0.013 0.000 1.133 89 R HN 0.611 nan 8.270 nan 0.000 0.484 90 H N 0.536 119.539 119.070 -0.112 0.000 2.929 90 H HA 0.033 4.589 4.556 0.000 0.000 0.358 90 H C -0.305 175.023 175.328 0.001 0.000 1.111 90 H CA 0.654 56.664 56.048 -0.064 0.000 1.409 90 H CB 0.844 30.584 29.762 -0.036 0.000 1.373 90 H HN 0.133 nan 8.280 nan 0.000 0.610 91 V N 4.753 124.799 119.914 0.221 0.000 2.313 91 V HA -0.000 4.120 4.120 0.000 0.000 0.262 91 V C 0.162 176.351 176.094 0.159 0.000 1.011 91 V CA -0.713 61.675 62.300 0.147 0.000 0.858 91 V CB -0.341 31.539 31.823 0.095 0.000 1.104 91 V HN 0.743 nan 8.190 nan 0.000 0.456 92 H N 2.368 121.472 119.070 0.057 0.000 3.152 92 H HA 0.099 4.655 4.556 0.000 0.000 0.328 92 H C -0.036 175.311 175.328 0.031 0.000 1.032 92 H CA 1.398 57.460 56.048 0.023 0.000 1.337 92 H CB 0.519 30.286 29.762 0.008 0.000 1.256 92 H HN 0.573 nan 8.280 nan 0.000 0.599 93 T N 6.334 120.655 114.554 -0.388 0.000 3.032 93 T HA 0.288 4.638 4.350 0.000 0.000 0.312 93 T C -0.693 173.807 174.700 -0.333 0.000 1.078 93 T CA -1.143 60.735 62.100 -0.369 0.000 1.028 93 T CB 1.516 70.326 68.868 -0.097 0.000 1.091 93 T HN 0.398 nan 8.240 nan 0.000 0.457 94 K N 2.248 122.486 120.400 -0.270 0.000 2.123 94 K HA 0.582 4.902 4.320 0.000 0.000 0.259 94 K C -0.792 175.774 176.600 -0.058 0.000 0.960 94 K CA -0.778 55.443 56.287 -0.109 0.000 0.872 94 K CB 1.647 34.100 32.500 -0.078 0.000 1.079 94 K HN 0.525 nan 8.250 nan 0.000 0.440 95 L N 2.472 123.685 121.223 -0.017 0.000 2.324 95 L HA 0.283 4.623 4.340 0.000 0.000 0.274 95 L C 0.944 177.811 176.870 -0.005 0.000 1.012 95 L CA -0.356 54.475 54.840 -0.014 0.000 0.859 95 L CB 0.966 43.019 42.059 -0.011 0.000 1.224 95 L HN 0.937 nan 8.230 nan 0.000 0.429 96 G N 2.804 111.600 108.800 -0.006 0.000 2.574 96 G HA2 -0.223 3.737 3.960 0.000 0.000 0.282 96 G HA3 -0.223 3.737 3.960 0.000 0.000 0.282 96 G C 0.111 175.018 174.900 0.012 0.000 1.257 96 G CA 0.046 45.147 45.100 0.001 0.000 0.956 96 G HN 0.895 nan 8.290 nan 0.000 0.560 97 A N -1.518 121.315 122.820 0.021 0.000 2.257 97 A HA 0.793 5.113 4.320 0.000 0.000 0.290 97 A C -0.411 177.210 177.584 0.062 0.000 1.201 97 A CA 0.048 52.108 52.037 0.039 0.000 0.863 97 A CB 0.928 19.951 19.000 0.037 0.000 1.256 97 A HN 1.412 nan 8.150 nan 0.000 0.506 98 L N -0.082 121.208 121.223 0.111 0.000 2.427 98 L HA 0.514 4.854 4.340 0.000 0.000 0.264 98 L C 0.225 177.267 176.870 0.285 0.000 0.989 98 L CA 0.150 55.107 54.840 0.194 0.000 0.865 98 L CB 1.202 43.494 42.059 0.389 0.000 1.209 98 L HN 0.695 nan 8.230 nan 0.000 0.430 99 A N 2.612 125.532 122.820 0.167 0.000 2.798 99 A HA 0.418 4.738 4.320 0.000 0.000 0.316 99 A C 0.520 178.231 177.584 0.212 0.000 1.506 99 A CA -0.138 52.027 52.037 0.213 0.000 1.162 99 A CB -0.604 18.466 19.000 0.117 0.000 1.138 99 A HN 0.572 nan 8.150 nan 0.000 0.532 100 F N 0.611 120.606 119.950 0.076 0.000 2.748 100 F HA 0.116 4.643 4.527 0.000 0.000 0.299 100 F C 0.158 175.942 175.800 -0.028 0.000 1.154 100 F CA 0.589 58.540 58.000 -0.081 0.000 1.446 100 F CB -0.349 38.357 39.000 -0.491 0.000 1.112 100 F HN 0.520 nan 8.300 nan 0.000 0.584 101 Y N -0.589 119.865 120.300 0.256 0.000 2.534 101 Y HA 0.587 5.137 4.550 0.000 0.000 0.329 101 Y C 0.284 176.249 175.900 0.109 0.000 1.154 101 Y CA -1.595 56.621 58.100 0.193 0.000 1.192 101 Y CB 0.812 39.378 38.460 0.178 0.000 1.275 101 Y HN -0.409 nan 8.280 nan 0.000 0.491 102 K N 1.631 122.182 120.400 0.252 0.000 2.375 102 K HA 0.529 4.849 4.320 0.000 0.000 0.249 102 K C -1.482 175.193 176.600 0.126 0.000 0.942 102 K CA -0.725 55.650 56.287 0.146 0.000 0.806 102 K CB 2.335 34.893 32.500 0.096 0.000 1.227 102 K HN 0.610 nan 8.250 nan 0.000 0.430 103 L N 2.424 123.699 121.223 0.086 0.000 2.276 103 L HA 0.363 4.704 4.340 0.000 0.000 0.286 103 L C 0.105 177.005 176.870 0.049 0.000 1.024 103 L CA -0.364 54.515 54.840 0.065 0.000 0.826 103 L CB 0.976 43.065 42.059 0.049 0.000 1.211 103 L HN 0.375 nan 8.230 nan 0.000 0.422 104 E N 2.662 122.891 120.200 0.047 0.000 2.151 104 E HA 0.154 4.504 4.350 0.000 0.000 0.275 104 E C 0.167 176.784 176.600 0.028 0.000 0.936 104 E CA -0.432 55.989 56.400 0.036 0.000 0.777 104 E CB 1.185 30.907 29.700 0.037 0.000 1.108 104 E HN 0.564 nan 8.360 nan 0.000 0.401 105 N N 3.571 122.285 118.700 0.023 0.000 2.741 105 N HA -0.261 4.479 4.740 0.000 0.000 0.251 105 N C -0.602 174.918 175.510 0.017 0.000 1.112 105 N CA 1.006 54.067 53.050 0.018 0.000 0.750 105 N CB -1.165 37.332 38.487 0.017 0.000 1.119 105 N HN 0.695 nan 8.380 nan 0.000 0.561 106 N N -2.065 116.647 118.700 0.020 0.000 2.666 106 N HA -0.221 4.520 4.740 0.000 0.000 0.249 106 N C 0.914 176.433 175.510 0.015 0.000 1.063 106 N CA 1.359 54.420 53.050 0.018 0.000 0.750 106 N CB -1.316 37.179 38.487 0.015 0.000 0.992 106 N HN 0.785 nan 8.380 nan 0.000 0.542 107 G N -1.444 107.366 108.800 0.016 0.000 2.626 107 G HA2 0.104 4.064 3.960 0.000 0.000 0.193 107 G HA3 0.104 4.064 3.960 0.000 0.000 0.193 107 G C 0.182 175.092 174.900 0.016 0.000 1.195 107 G CA -0.177 44.931 45.100 0.013 0.000 0.864 107 G HN 0.238 nan 8.290 nan 0.000 0.790 108 K N 0.174 120.587 120.400 0.022 0.000 2.395 108 K HA 0.741 5.061 4.320 0.000 0.000 0.247 108 K C -1.400 175.224 176.600 0.041 0.000 0.973 108 K CA -0.796 55.508 56.287 0.028 0.000 0.828 108 K CB 3.319 35.835 32.500 0.027 0.000 1.272 108 K HN -0.084 nan 8.250 nan 0.000 0.439 109 V N 0.661 120.607 119.914 0.054 0.000 2.628 109 V HA 0.440 4.560 4.120 0.000 0.000 0.306 109 V C -0.411 175.753 176.094 0.116 0.000 1.045 109 V CA -0.702 61.650 62.300 0.087 0.000 0.905 109 V CB 1.741 33.615 31.823 0.085 0.000 0.997 109 V HN 0.853 nan 8.190 nan 0.000 0.436 110 S N 3.109 118.897 115.700 0.147 0.000 2.664 110 S HA 0.826 5.296 4.470 0.000 0.000 0.304 110 S C -1.084 173.613 174.600 0.162 0.000 1.099 110 S CA -0.524 57.754 58.200 0.129 0.000 1.003 110 S CB 1.366 64.619 63.200 0.089 0.000 1.092 110 S HN 0.403 nan 8.310 nan 0.000 0.525 111 L N 2.882 124.151 121.223 0.078 0.000 2.344 111 L HA 0.606 4.946 4.340 0.000 0.000 0.272 111 L C 0.879 177.766 176.870 0.028 0.000 1.035 111 L CA 0.044 54.887 54.840 0.006 0.000 0.807 111 L CB 1.542 43.573 42.059 -0.046 0.000 1.237 111 L HN 0.820 nan 8.230 nan 0.000 0.442 112 Q N 0.065 119.893 119.800 0.047 0.000 2.530 112 Q HA 0.191 4.531 4.340 0.000 0.000 0.198 112 Q C 0.464 176.517 176.000 0.088 0.000 0.956 112 Q CA 0.571 56.410 55.803 0.060 0.000 0.870 112 Q CB 0.360 29.115 28.738 0.030 0.000 1.050 112 Q HN 0.563 nan 8.270 nan 0.000 0.604 113 Q N 0.587 120.500 119.800 0.188 0.000 2.418 113 Q HA 0.147 4.487 4.340 0.000 0.000 0.178 113 Q C -0.301 175.783 176.000 0.141 0.000 1.141 113 Q CA 0.138 56.069 55.803 0.213 0.000 1.190 113 Q CB -0.183 28.786 28.738 0.385 0.000 1.658 113 Q HN 0.104 nan 8.270 nan 0.000 0.626 114 K N -0.972 119.503 120.400 0.125 0.000 2.185 114 K HA 0.587 4.907 4.320 0.000 0.000 0.240 114 K C -0.708 175.848 176.600 -0.074 0.000 0.983 114 K CA -0.499 55.769 56.287 -0.032 0.000 0.873 114 K CB 1.424 33.803 32.500 -0.201 0.000 1.118 114 K HN 0.640 nan 8.250 nan 0.000 0.441 115 G N 0.974 109.678 108.800 -0.160 0.000 2.478 115 G HA2 0.229 4.189 3.960 0.000 0.000 0.317 115 G HA3 0.229 4.189 3.960 0.000 0.000 0.317 115 G C -0.733 174.071 174.900 -0.160 0.000 1.259 115 G CA -0.590 44.388 45.100 -0.203 0.000 0.933 115 G HN 0.791 nan 8.290 nan 0.000 0.478 116 C N 5.786 125.006 119.300 -0.133 0.000 2.563 116 C HA 0.156 4.616 4.460 0.000 0.000 0.411 116 C C 0.275 175.203 174.990 -0.103 0.000 1.386 116 C CA -0.848 58.103 59.018 -0.111 0.000 1.703 116 C CB 0.867 28.550 27.740 -0.095 0.000 2.596 116 C HN 0.681 nan 8.230 nan 0.000 0.605 117 P HA -0.129 nan 4.420 nan 0.000 0.213 117 P C 1.234 178.498 177.300 -0.060 0.000 1.170 117 P CA 1.867 64.924 63.100 -0.072 0.000 0.893 117 P CB 0.038 31.702 31.700 -0.059 0.000 0.784 118 K N -0.037 120.333 120.400 -0.051 0.000 1.965 118 K HA -0.103 4.217 4.320 0.000 0.000 0.220 118 K C 1.324 177.896 176.600 -0.047 0.000 1.046 118 K CA 1.783 58.045 56.287 -0.042 0.000 0.974 118 K CB -0.888 31.591 32.500 -0.034 0.000 0.738 118 K HN 0.189 nan 8.250 nan 0.000 0.444 119 C N 1.457 120.727 119.300 -0.051 0.000 2.687 119 C HA 0.341 4.801 4.460 0.000 0.000 0.490 119 C C 1.239 176.187 174.990 -0.069 0.000 1.265 119 C CA -1.038 57.949 59.018 -0.051 0.000 1.569 119 C CB -0.925 26.789 27.740 -0.043 0.000 2.080 119 C HN 0.595 nan 8.230 nan 0.000 0.618 120 G N 1.815 110.565 108.800 -0.083 0.000 3.277 120 G HA2 0.136 4.096 3.960 0.000 0.000 0.243 120 G HA3 0.136 4.096 3.960 0.000 0.000 0.243 120 G C -0.487 174.332 174.900 -0.134 0.000 1.107 120 G CA 0.039 45.066 45.100 -0.120 0.000 0.771 120 G HN 0.541 nan 8.290 nan 0.000 0.544 121 P HA 0.166 nan 4.420 nan 0.000 0.285 121 P C 0.863 178.112 177.300 -0.086 0.000 1.521 121 P CA 1.072 64.122 63.100 -0.083 0.000 0.792 121 P CB -0.253 31.416 31.700 -0.052 0.000 1.613 122 G N -0.857 107.856 108.800 -0.145 0.000 3.658 122 G HA2 -0.044 3.916 3.960 0.000 0.000 0.220 122 G HA3 -0.044 3.916 3.960 0.000 0.000 0.220 122 G C -0.158 174.673 174.900 -0.115 0.000 0.917 122 G CA -0.483 44.544 45.100 -0.121 0.000 0.865 122 G HN 0.237 nan 8.290 nan 0.000 0.652 123 I N 2.103 122.590 120.570 -0.138 0.000 2.359 123 I HA 0.562 4.732 4.170 0.000 0.000 0.294 123 I C -0.383 175.680 176.117 -0.089 0.000 0.987 123 I CA -1.032 60.272 61.300 0.005 0.000 1.225 123 I CB 1.113 39.102 38.000 -0.018 0.000 1.366 123 I HN -0.114 nan 8.210 nan 0.000 0.466 124 F N 5.127 124.997 119.950 -0.133 0.000 2.425 124 F HA 0.525 5.052 4.527 0.000 0.000 0.331 124 F C 0.385 176.163 175.800 -0.036 0.000 1.085 124 F CA -1.003 56.955 58.000 -0.071 0.000 1.028 124 F CB 0.837 39.817 39.000 -0.033 0.000 1.177 124 F HN 0.240 nan 8.300 nan 0.000 0.487 125 M N 1.977 121.671 119.600 0.157 0.000 2.274 125 M HA 0.525 5.005 4.480 0.000 0.000 0.344 125 M C 0.039 176.469 176.300 0.217 0.000 1.161 125 M CA -0.709 54.655 55.300 0.108 0.000 1.126 125 M CB 1.196 33.827 32.600 0.053 0.000 1.522 125 M HN 0.728 nan 8.290 nan 0.000 0.461 126 A N 3.139 126.068 122.820 0.182 0.000 2.354 126 A HA 0.300 4.620 4.320 0.000 0.000 0.281 126 A C -0.474 177.247 177.584 0.228 0.000 1.174 126 A CA -0.566 51.602 52.037 0.218 0.000 0.828 126 A CB -0.064 19.077 19.000 0.235 0.000 1.099 126 A HN 0.773 nan 8.150 nan 0.000 0.516 127 K N 3.740 124.247 120.400 0.178 0.000 2.268 127 K HA 0.301 4.621 4.320 0.000 0.000 0.276 127 K C -0.324 176.315 176.600 0.065 0.000 1.080 127 K CA -0.605 55.712 56.287 0.049 0.000 0.910 127 K CB 0.942 33.448 32.500 0.010 0.000 1.163 127 K HN 0.800 nan 8.250 nan 0.000 0.465 128 H N 1.974 120.982 119.070 -0.102 0.000 2.172 128 H HA -0.076 4.480 4.556 0.000 0.000 0.346 128 H C 0.828 176.093 175.328 -0.105 0.000 1.901 128 H CA -0.039 55.943 56.048 -0.110 0.000 1.403 128 H CB 0.318 29.952 29.762 -0.215 0.000 1.654 128 H HN 0.632 nan 8.280 nan 0.000 0.548 129 Y N -0.479 119.643 120.300 -0.297 0.000 2.529 129 Y HA 0.157 4.707 4.550 0.000 0.000 0.290 129 Y C 0.322 176.147 175.900 -0.125 0.000 1.177 129 Y CA 0.865 58.839 58.100 -0.210 0.000 1.305 129 Y CB 0.155 38.455 38.460 -0.266 0.000 1.047 129 Y HN 0.614 nan 8.280 nan 0.000 0.522 130 D N -2.374 117.755 120.400 -0.453 0.000 2.456 130 D HA 0.047 4.687 4.640 0.000 0.000 0.530 130 D C -0.173 175.978 176.300 -0.248 0.000 1.034 130 D CA -0.135 53.683 54.000 -0.303 0.000 1.092 130 D CB -0.158 40.445 40.800 -0.328 0.000 1.552 130 D HN 0.079 nan 8.370 nan 0.000 0.388 131 R N 0.543 120.914 120.500 -0.215 0.000 2.740 131 R HA 0.433 4.773 4.340 0.000 0.000 0.282 131 R C -0.902 175.334 176.300 -0.105 0.000 0.969 131 R CA -0.467 55.564 56.100 -0.114 0.000 0.918 131 R CB 1.196 31.447 30.300 -0.083 0.000 1.175 131 R HN 0.150 nan 8.270 nan 0.000 0.464 132 H N 1.980 121.072 119.070 0.038 0.000 2.556 132 H HA 0.230 4.786 4.556 0.000 0.000 0.310 132 H C -0.874 174.514 175.328 0.099 0.000 1.057 132 H CA -0.187 55.899 56.048 0.062 0.000 1.264 132 H CB 1.036 30.820 29.762 0.037 0.000 1.404 132 H HN 0.403 nan 8.280 nan 0.000 0.462 133 Y N 2.589 122.933 120.300 0.074 0.000 2.468 133 Y HA 0.315 4.865 4.550 0.000 0.000 0.342 133 Y C -0.838 175.063 175.900 0.001 0.000 1.021 133 Y CA -1.379 56.708 58.100 -0.021 0.000 1.079 133 Y CB 1.507 39.892 38.460 -0.125 0.000 1.226 133 Y HN 0.608 nan 8.280 nan 0.000 0.460 134 C N 5.419 124.237 119.300 -0.804 0.000 2.293 134 C HA 0.486 4.946 4.460 0.000 0.000 0.323 134 C C 1.580 175.989 174.990 -0.969 0.000 1.240 134 C CA 0.190 58.839 59.018 -0.617 0.000 1.497 134 C CB -0.538 27.024 27.740 -0.296 0.000 2.171 134 C HN 1.136 nan 8.230 nan 0.000 0.465 135 G N 4.519 112.941 108.800 -0.630 0.000 2.581 135 G HA2 -0.209 3.751 3.960 0.000 0.000 0.223 135 G HA3 -0.209 3.751 3.960 0.000 0.000 0.223 135 G C 1.448 176.199 174.900 -0.248 0.000 1.094 135 G CA 1.097 45.946 45.100 -0.418 0.000 0.736 135 G HN 0.819 nan 8.290 nan 0.000 0.588 136 K N -0.640 119.650 120.400 -0.183 0.000 2.323 136 K HA 0.065 4.385 4.320 0.000 0.000 0.232 136 K C 2.586 179.253 176.600 0.111 0.000 1.068 136 K CA 0.650 56.931 56.287 -0.011 0.000 0.892 136 K CB -0.485 31.996 32.500 -0.031 0.000 1.207 136 K HN 0.327 nan 8.250 nan 0.000 0.456 137 C N 1.021 120.332 119.300 0.019 0.000 2.485 137 C HA 0.112 4.573 4.460 0.000 0.000 0.283 137 C C 0.427 175.507 174.990 0.149 0.000 1.478 137 C CA 0.055 59.103 59.018 0.050 0.000 1.741 137 C CB -1.800 25.938 27.740 -0.004 0.000 1.675 137 C HN 0.606 nan 8.230 nan 0.000 0.573 138 H N -2.605 116.376 119.070 -0.148 0.000 3.329 138 H HA -0.184 4.372 4.556 0.000 0.000 0.245 138 H C 0.166 175.547 175.328 0.089 0.000 1.099 138 H CA 1.148 57.207 56.048 0.019 0.000 1.186 138 H CB -1.991 27.885 29.762 0.190 0.000 1.243 138 H HN 0.627 nan 8.280 nan 0.000 0.319 139 L N 1.702 122.976 121.223 0.084 0.000 2.601 139 L HA 0.123 4.464 4.340 0.000 0.000 0.277 139 L C 0.289 177.227 176.870 0.114 0.000 1.219 139 L CA 1.157 56.042 54.840 0.075 0.000 0.915 139 L CB 0.495 42.564 42.059 0.016 0.000 1.160 139 L HN 0.241 nan 8.230 nan 0.000 0.494 140 T N 6.800 121.426 114.554 0.120 0.000 2.807 140 T HA 0.697 5.047 4.350 0.000 0.000 0.279 140 T C -0.419 174.335 174.700 0.090 0.000 0.993 140 T CA -0.462 61.711 62.100 0.122 0.000 0.970 140 T CB 0.887 69.810 68.868 0.092 0.000 0.950 140 T HN 0.446 nan 8.240 nan 0.000 0.441 141 L N 2.259 123.553 121.223 0.118 0.000 2.376 141 L HA 0.789 5.129 4.340 0.000 0.000 0.258 141 L C -0.597 176.345 176.870 0.121 0.000 1.013 141 L CA -1.097 53.809 54.840 0.111 0.000 0.822 141 L CB 2.567 44.693 42.059 0.112 0.000 1.388 141 L HN 0.508 nan 8.230 nan 0.000 0.413 142 K N 1.572 122.025 120.400 0.088 0.000 2.589 142 K HA 0.509 4.829 4.320 0.000 0.000 0.265 142 K C -2.046 174.585 176.600 0.053 0.000 0.935 142 K CA -0.583 55.738 56.287 0.056 0.000 0.850 142 K CB 2.115 34.617 32.500 0.003 0.000 1.372 142 K HN 0.564 nan 8.250 nan 0.000 0.420 143 I N 3.197 123.797 120.570 0.050 0.000 2.440 143 I HA 0.078 4.248 4.170 0.000 0.000 0.294 143 I C 1.128 177.263 176.117 0.029 0.000 0.995 143 I CA -0.679 60.645 61.300 0.041 0.000 1.306 143 I CB 1.271 39.298 38.000 0.045 0.000 1.407 143 I HN 0.744 nan 8.210 nan 0.000 0.501 169 ? N 0.000 9999.000 9999.000 -0.006 0.000 0.000 169 ? HA 0.000 9999.000 9999.000 0.000 0.000 0.000 169 ? CA 0.000 9999.000 9999.000 -0.007 0.000 0.000 169 ? CB 0.000 9999.000 9999.000 -0.008 0.000 0.000 169 ? HN 0.000 nan 9999.000 nan 0.000 0.000