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 2xzm_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 1.800 122.200 120.400 -0.000 0.000 2.557 73 K HA -0.199 4.121 4.320 -0.000 0.000 0.264 73 K C -0.530 176.070 176.600 -0.001 0.000 1.014 73 K CA 1.067 57.353 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 0.417 nan 8.250 nan 0.000 0.485 74 K N 2.651 123.050 120.400 -0.002 0.000 2.237 74 K HA 0.091 4.411 4.320 -0.000 0.000 0.270 74 K C 0.083 176.682 176.600 -0.002 0.000 1.015 74 K CA -0.240 56.046 56.287 -0.002 0.000 0.949 74 K CB 0.821 33.319 32.500 -0.004 0.000 0.976 74 K HN 0.377 nan 8.250 nan 0.000 0.472 75 K N 1.954 122.353 120.400 -0.002 0.000 2.149 75 K HA 0.121 4.441 4.320 -0.000 0.000 0.245 75 K C 0.281 176.879 176.600 -0.002 0.000 1.024 75 K CA -0.094 56.192 56.287 -0.000 0.000 0.899 75 K CB 0.524 33.025 32.500 0.001 0.000 1.038 75 K HN 0.381 nan 8.250 nan 0.000 0.496 76 K N 1.210 121.610 120.400 -0.000 0.000 2.393 76 K HA 0.415 4.735 4.320 -0.000 0.000 0.241 76 K C -0.223 176.376 176.600 -0.001 0.000 1.055 76 K CA -0.750 55.536 56.287 -0.002 0.000 0.951 76 K CB 1.576 34.077 32.500 0.002 0.000 1.285 76 K HN 0.709 nan 8.250 nan 0.000 0.500 77 K N -0.696 119.702 120.400 -0.003 0.000 3.328 77 K HA 0.204 4.524 4.320 -0.000 0.000 0.347 77 K C -2.063 174.532 176.600 -0.008 0.000 1.043 77 K CA -0.986 55.303 56.287 0.003 0.000 0.775 77 K CB 0.902 33.401 32.500 -0.002 0.000 1.452 77 K HN 0.513 nan 8.250 nan 0.000 0.441 78 K N 0.752 121.156 120.400 0.007 0.000 2.707 78 K HA 0.280 4.600 4.320 -0.000 0.000 0.283 78 K C -1.744 174.865 176.600 0.015 0.000 1.105 78 K CA -0.692 55.577 56.287 -0.030 0.000 1.018 78 K CB 1.614 34.218 32.500 0.173 0.000 1.315 78 K HN 0.446 nan 8.250 nan 0.000 0.495 79 S N 3.574 119.192 115.700 -0.136 0.000 2.601 79 S HA 0.415 4.885 4.470 -0.000 0.000 0.312 79 S C -1.069 173.466 174.600 -0.109 0.000 1.107 79 S CA -0.517 57.672 58.200 -0.019 0.000 1.129 79 S CB 0.030 63.218 63.200 -0.020 0.000 0.982 79 S HN 0.413 nan 8.310 nan 0.000 0.469 80 Y N 2.743 123.044 120.300 0.001 0.000 2.304 80 Y HA 0.305 4.855 4.550 -0.000 0.000 0.328 80 Y C 1.468 177.368 175.900 0.001 0.000 1.123 80 Y CA -0.828 57.273 58.100 0.002 0.000 1.218 80 Y CB 0.471 38.932 38.460 0.002 0.000 1.207 80 Y HN 0.470 nan 8.280 nan 0.000 0.495 81 T N 0.448 115.071 114.554 0.115 0.000 2.932 81 T HA -0.006 4.344 4.350 -0.000 0.000 0.312 81 T C 1.156 175.904 174.700 0.079 0.000 1.071 81 T CA -0.146 61.995 62.100 0.070 0.000 1.128 81 T CB 0.643 69.536 68.868 0.041 0.000 0.984 81 T HN 0.754 nan 8.240 nan 0.000 0.549 82 T N 1.366 115.950 114.554 0.050 0.000 3.023 82 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 82 T C 2.025 176.742 174.700 0.028 0.000 1.093 82 T CA 0.857 62.979 62.100 0.036 0.000 1.129 82 T CB -0.088 68.794 68.868 0.023 0.000 0.899 82 T HN 0.778 nan 8.240 nan 0.000 0.491 83 K N 1.740 122.156 120.400 0.027 0.000 1.980 83 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 83 K C 2.196 178.811 176.600 0.025 0.000 1.043 83 K CA 1.239 57.539 56.287 0.020 0.000 0.938 83 K CB -0.261 32.249 32.500 0.017 0.000 0.724 83 K HN -0.044 nan 8.250 nan 0.000 0.438 84 K N 2.091 122.512 120.400 0.036 0.000 2.362 84 K HA -0.201 4.119 4.320 -0.000 0.000 0.202 84 K C 0.482 177.109 176.600 0.044 0.000 1.045 84 K CA 1.865 58.178 56.287 0.043 0.000 0.936 84 K CB -0.342 32.193 32.500 0.058 0.000 0.747 84 K HN 0.599 nan 8.250 nan 0.000 0.467 85 K N -2.787 117.638 120.400 0.041 0.000 1.736 85 K HA -0.305 4.015 4.320 -0.000 0.000 0.128 85 K C -0.096 176.519 176.600 0.026 0.000 0.962 85 K CA 2.095 58.397 56.287 0.024 0.000 0.319 85 K CB -2.067 30.435 32.500 0.003 0.000 0.678 85 K HN 0.128 nan 8.250 nan 0.000 0.853 86 T N 0.030 114.592 114.554 0.013 0.000 2.681 86 T HA 0.606 4.955 4.350 -0.000 0.000 0.296 86 T C -1.483 173.236 174.700 0.032 0.000 1.157 86 T CA -1.044 61.067 62.100 0.019 0.000 1.025 86 T CB 1.972 70.839 68.868 -0.001 0.000 1.441 86 T HN 0.479 nan 8.240 nan 0.000 0.504 87 K N 1.621 122.057 120.400 0.060 0.000 2.525 87 K HA 0.408 4.727 4.320 -0.000 0.000 0.254 87 K C -1.091 175.620 176.600 0.184 0.000 0.934 87 K CA -1.000 55.364 56.287 0.128 0.000 0.802 87 K CB 1.550 34.113 32.500 0.105 0.000 1.295 87 K HN 0.825 nan 8.250 nan 0.000 0.433 88 H N 1.036 120.086 119.070 -0.032 0.000 2.546 88 H HA 0.437 4.993 4.556 -0.000 0.000 0.365 88 H C -0.525 174.773 175.328 -0.050 0.000 1.220 88 H CA -0.557 55.469 56.048 -0.037 0.000 1.386 88 H CB 0.674 30.409 29.762 -0.045 0.000 1.510 88 H HN 0.409 nan 8.280 nan 0.000 0.591 89 R N 0.223 120.674 120.500 -0.083 0.000 2.668 89 R HA 0.237 4.577 4.340 -0.000 0.000 0.279 89 R C 0.002 176.209 176.300 -0.157 0.000 0.976 89 R CA -0.995 55.026 56.100 -0.130 0.000 0.978 89 R CB 1.058 31.350 30.300 -0.014 0.000 1.133 89 R HN 0.612 nan 8.270 nan 0.000 0.484 90 H N 0.527 119.529 119.070 -0.114 0.000 2.929 90 H HA 0.036 4.592 4.556 -0.000 0.000 0.358 90 H C -0.309 175.020 175.328 0.000 0.000 1.111 90 H CA 0.639 56.647 56.048 -0.065 0.000 1.409 90 H CB 0.850 30.590 29.762 -0.037 0.000 1.373 90 H HN 0.132 nan 8.280 nan 0.000 0.610 91 V N 4.807 124.852 119.914 0.218 0.000 2.320 91 V HA -0.000 4.120 4.120 -0.000 0.000 0.257 91 V C 0.170 176.356 176.094 0.153 0.000 0.996 91 V CA -0.711 61.675 62.300 0.144 0.000 0.928 91 V CB -0.381 31.498 31.823 0.094 0.000 1.169 91 V HN 0.743 nan 8.190 nan 0.000 0.475 92 H N 2.354 121.457 119.070 0.056 0.000 3.152 92 H HA 0.095 4.651 4.556 -0.000 0.000 0.328 92 H C -0.030 175.317 175.328 0.031 0.000 1.032 92 H CA 1.402 57.464 56.048 0.023 0.000 1.337 92 H CB 0.512 30.279 29.762 0.008 0.000 1.256 92 H HN 0.572 nan 8.280 nan 0.000 0.599 93 T N 6.340 120.644 114.554 -0.417 0.000 3.032 93 T HA 0.286 4.636 4.350 -0.000 0.000 0.312 93 T C -0.705 173.791 174.700 -0.340 0.000 1.078 93 T CA -1.143 60.732 62.100 -0.376 0.000 1.028 93 T CB 1.508 70.314 68.868 -0.103 0.000 1.091 93 T HN 0.398 nan 8.240 nan 0.000 0.457 94 K N 2.283 122.521 120.400 -0.269 0.000 2.123 94 K HA 0.578 4.898 4.320 -0.000 0.000 0.259 94 K C -0.791 175.775 176.600 -0.057 0.000 0.960 94 K CA -0.763 55.459 56.287 -0.108 0.000 0.872 94 K CB 1.633 34.087 32.500 -0.075 0.000 1.079 94 K HN 0.527 nan 8.250 nan 0.000 0.440 95 L N 2.497 123.710 121.223 -0.016 0.000 2.295 95 L HA 0.286 4.626 4.340 -0.000 0.000 0.281 95 L C 0.992 177.860 176.870 -0.004 0.000 1.018 95 L CA -0.342 54.490 54.840 -0.014 0.000 0.841 95 L CB 1.005 43.057 42.059 -0.012 0.000 1.218 95 L HN 0.933 nan 8.230 nan 0.000 0.424 96 G N 2.897 111.693 108.800 -0.006 0.000 2.581 96 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.291 96 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.291 96 G C 0.130 175.037 174.900 0.012 0.000 1.277 96 G CA 0.077 45.178 45.100 0.001 0.000 0.959 96 G HN 0.907 nan 8.290 nan 0.000 0.554 97 A N -1.535 121.298 122.820 0.021 0.000 2.257 97 A HA 0.793 5.113 4.320 -0.000 0.000 0.290 97 A C -0.434 177.188 177.584 0.062 0.000 1.201 97 A CA 0.042 52.102 52.037 0.039 0.000 0.863 97 A CB 0.941 19.964 19.000 0.037 0.000 1.256 97 A HN 1.402 nan 8.150 nan 0.000 0.506 98 L N -0.134 121.155 121.223 0.111 0.000 2.427 98 L HA 0.515 4.855 4.340 -0.000 0.000 0.264 98 L C 0.215 177.257 176.870 0.285 0.000 0.989 98 L CA 0.143 55.099 54.840 0.194 0.000 0.865 98 L CB 1.221 43.512 42.059 0.386 0.000 1.209 98 L HN 0.698 nan 8.230 nan 0.000 0.430 99 A N 2.638 125.559 122.820 0.168 0.000 2.798 99 A HA 0.415 4.735 4.320 -0.000 0.000 0.316 99 A C 0.527 178.236 177.584 0.209 0.000 1.506 99 A CA -0.139 52.025 52.037 0.212 0.000 1.162 99 A CB -0.619 18.452 19.000 0.117 0.000 1.138 99 A HN 0.573 nan 8.150 nan 0.000 0.532 100 F N 0.574 120.563 119.950 0.065 0.000 2.748 100 F HA 0.109 4.636 4.527 -0.000 0.000 0.299 100 F C 0.163 175.937 175.800 -0.043 0.000 1.154 100 F CA 0.605 58.549 58.000 -0.094 0.000 1.446 100 F CB -0.359 38.337 39.000 -0.506 0.000 1.112 100 F HN 0.519 nan 8.300 nan 0.000 0.584 101 Y N -0.571 119.880 120.300 0.252 0.000 2.534 101 Y HA 0.583 5.133 4.550 -0.000 0.000 0.329 101 Y C 0.288 176.253 175.900 0.108 0.000 1.154 101 Y CA -1.590 56.624 58.100 0.190 0.000 1.192 101 Y CB 0.807 39.373 38.460 0.176 0.000 1.275 101 Y HN -0.407 nan 8.280 nan 0.000 0.491 102 K N 1.699 122.249 120.400 0.250 0.000 2.375 102 K HA 0.526 4.845 4.320 -0.000 0.000 0.249 102 K C -1.464 175.212 176.600 0.127 0.000 0.942 102 K CA -0.721 55.653 56.287 0.145 0.000 0.806 102 K CB 2.313 34.870 32.500 0.095 0.000 1.227 102 K HN 0.613 nan 8.250 nan 0.000 0.430 103 L N 2.477 123.753 121.223 0.087 0.000 2.262 103 L HA 0.358 4.698 4.340 -0.000 0.000 0.288 103 L C 0.115 177.015 176.870 0.050 0.000 1.035 103 L CA -0.353 54.527 54.840 0.065 0.000 0.820 103 L CB 0.931 43.019 42.059 0.049 0.000 1.204 103 L HN 0.373 nan 8.230 nan 0.000 0.424 104 E N 2.683 122.912 120.200 0.048 0.000 2.151 104 E HA 0.152 4.501 4.350 -0.000 0.000 0.275 104 E C 0.180 176.797 176.600 0.028 0.000 0.936 104 E CA -0.426 55.996 56.400 0.036 0.000 0.777 104 E CB 1.164 30.887 29.700 0.037 0.000 1.108 104 E HN 0.562 nan 8.360 nan 0.000 0.401 105 N N 3.592 122.305 118.700 0.023 0.000 2.741 105 N HA -0.261 4.479 4.740 -0.000 0.000 0.251 105 N C -0.601 174.919 175.510 0.018 0.000 1.112 105 N CA 1.001 54.062 53.050 0.018 0.000 0.750 105 N CB -1.176 37.321 38.487 0.017 0.000 1.119 105 N HN 0.695 nan 8.380 nan 0.000 0.561 106 N N -2.034 116.678 118.700 0.020 0.000 2.666 106 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 106 N C 0.918 176.437 175.510 0.015 0.000 1.063 106 N CA 1.357 54.418 53.050 0.018 0.000 0.750 106 N CB -1.308 37.188 38.487 0.015 0.000 0.992 106 N HN 0.785 nan 8.380 nan 0.000 0.542 107 G N -1.434 107.376 108.800 0.016 0.000 2.626 107 G HA2 0.103 4.063 3.960 -0.000 0.000 0.193 107 G HA3 0.103 4.063 3.960 -0.000 0.000 0.193 107 G C 0.184 175.093 174.900 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 0.179 120.592 120.400 0.022 0.000 2.340 108 K HA 0.742 5.062 4.320 -0.000 0.000 0.244 108 K C -1.392 175.233 176.600 0.041 0.000 0.973 108 K CA -0.795 55.509 56.287 0.028 0.000 0.828 108 K CB 3.317 35.833 32.500 0.028 0.000 1.226 108 K HN -0.084 nan 8.250 nan 0.000 0.437 109 V N 0.644 120.590 119.914 0.055 0.000 2.628 109 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 109 V C -0.416 175.749 176.094 0.117 0.000 1.045 109 V CA -0.704 61.649 62.300 0.088 0.000 0.905 109 V CB 1.752 33.627 31.823 0.087 0.000 0.997 109 V HN 0.852 nan 8.190 nan 0.000 0.436 110 S N 3.033 118.822 115.700 0.148 0.000 2.664 110 S HA 0.823 5.293 4.470 -0.000 0.000 0.304 110 S C -1.101 173.596 174.600 0.162 0.000 1.099 110 S CA -0.525 57.753 58.200 0.130 0.000 1.003 110 S CB 1.360 64.613 63.200 0.089 0.000 1.092 110 S HN 0.404 nan 8.310 nan 0.000 0.525 111 L N 2.956 124.226 121.223 0.077 0.000 2.334 111 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 111 L C 0.885 177.771 176.870 0.026 0.000 1.036 111 L CA 0.049 54.891 54.840 0.004 0.000 0.807 111 L CB 1.542 43.575 42.059 -0.044 0.000 1.231 111 L HN 0.818 nan 8.230 nan 0.000 0.438 112 Q N 0.153 119.980 119.800 0.044 0.000 2.530 112 Q HA 0.186 4.526 4.340 -0.000 0.000 0.198 112 Q C 0.475 176.527 176.000 0.086 0.000 0.956 112 Q CA 0.604 56.441 55.803 0.057 0.000 0.870 112 Q CB 0.351 29.104 28.738 0.024 0.000 1.050 112 Q HN 0.565 nan 8.270 nan 0.000 0.604 113 Q N 0.581 120.491 119.800 0.183 0.000 2.418 113 Q HA 0.146 4.486 4.340 -0.000 0.000 0.178 113 Q C -0.299 175.786 176.000 0.141 0.000 1.141 113 Q CA 0.130 56.059 55.803 0.210 0.000 1.190 113 Q CB -0.185 28.779 28.738 0.377 0.000 1.658 113 Q HN 0.106 nan 8.270 nan 0.000 0.626 114 K N -0.952 119.524 120.400 0.126 0.000 2.185 114 K HA 0.583 4.903 4.320 -0.000 0.000 0.240 114 K C -0.696 175.861 176.600 -0.072 0.000 0.983 114 K CA -0.493 55.776 56.287 -0.030 0.000 0.873 114 K CB 1.411 33.790 32.500 -0.202 0.000 1.118 114 K HN 0.641 nan 8.250 nan 0.000 0.441 115 G N 0.992 109.697 108.800 -0.159 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 -0.723 174.081 174.900 -0.161 0.000 1.259 115 G CA -0.589 44.388 45.100 -0.204 0.000 0.933 115 G HN 0.791 nan 8.290 nan 0.000 0.478 116 C N 5.708 124.928 119.300 -0.134 0.000 2.563 116 C HA 0.155 4.615 4.460 -0.000 0.000 0.411 116 C C 0.269 175.197 174.990 -0.103 0.000 1.386 116 C CA -0.855 58.096 59.018 -0.112 0.000 1.703 116 C CB 0.877 28.559 27.740 -0.096 0.000 2.596 116 C HN 0.682 nan 8.230 nan 0.000 0.605 117 P HA -0.128 nan 4.420 nan 0.000 0.213 117 P C 1.231 178.495 177.300 -0.060 0.000 1.170 117 P CA 1.861 64.918 63.100 -0.072 0.000 0.893 117 P CB 0.032 31.697 31.700 -0.059 0.000 0.784 118 K N -0.022 120.347 120.400 -0.051 0.000 1.969 118 K HA -0.106 4.214 4.320 -0.000 0.000 0.223 118 K C 1.332 177.903 176.600 -0.047 0.000 1.048 118 K CA 1.797 58.059 56.287 -0.042 0.000 0.983 118 K CB -0.910 31.569 32.500 -0.034 0.000 0.738 118 K HN 0.191 nan 8.250 nan 0.000 0.446 119 C N 1.447 120.717 119.300 -0.051 0.000 2.687 119 C HA 0.343 4.803 4.460 -0.000 0.000 0.490 119 C C 1.241 176.188 174.990 -0.070 0.000 1.265 119 C CA -1.034 57.953 59.018 -0.052 0.000 1.569 119 C CB -0.933 26.781 27.740 -0.043 0.000 2.080 119 C HN 0.596 nan 8.230 nan 0.000 0.618 120 G N 1.808 110.557 108.800 -0.084 0.000 3.277 120 G HA2 0.138 4.098 3.960 -0.000 0.000 0.243 120 G HA3 0.138 4.098 3.960 -0.000 0.000 0.243 120 G C -0.491 174.327 174.900 -0.137 0.000 1.107 120 G CA 0.039 45.065 45.100 -0.122 0.000 0.771 120 G HN 0.542 nan 8.290 nan 0.000 0.544 121 P HA 0.171 nan 4.420 nan 0.000 0.285 121 P C 0.859 178.107 177.300 -0.088 0.000 1.521 121 P CA 1.047 64.097 63.100 -0.084 0.000 0.792 121 P CB -0.232 31.436 31.700 -0.053 0.000 1.613 122 G N -0.825 107.887 108.800 -0.147 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 -0.159 174.667 174.900 -0.124 0.000 0.917 122 G CA -0.482 44.545 45.100 -0.123 0.000 0.865 122 G HN 0.236 nan 8.290 nan 0.000 0.652 123 I N 2.145 122.627 120.570 -0.148 0.000 2.359 123 I HA 0.556 4.725 4.170 -0.000 0.000 0.294 123 I C -0.384 175.672 176.117 -0.102 0.000 0.987 123 I CA -1.017 60.280 61.300 -0.006 0.000 1.225 123 I CB 1.088 39.074 38.000 -0.023 0.000 1.366 123 I HN -0.114 nan 8.210 nan 0.000 0.466 124 F N 5.188 125.059 119.950 -0.132 0.000 2.425 124 F HA 0.522 5.049 4.527 -0.000 0.000 0.331 124 F C 0.398 176.174 175.800 -0.039 0.000 1.085 124 F CA -0.986 56.970 58.000 -0.072 0.000 1.028 124 F CB 0.829 39.807 39.000 -0.036 0.000 1.177 124 F HN 0.243 nan 8.300 nan 0.000 0.487 125 M N 1.985 121.678 119.600 0.155 0.000 2.274 125 M HA 0.519 4.999 4.480 -0.000 0.000 0.344 125 M C 0.032 176.461 176.300 0.215 0.000 1.161 125 M CA -0.719 54.645 55.300 0.106 0.000 1.126 125 M CB 1.211 33.843 32.600 0.054 0.000 1.522 125 M HN 0.729 nan 8.290 nan 0.000 0.461 126 A N 3.246 126.173 122.820 0.178 0.000 2.404 126 A HA 0.291 4.610 4.320 -0.000 0.000 0.273 126 A C -0.455 177.263 177.584 0.223 0.000 1.144 126 A CA -0.551 51.615 52.037 0.214 0.000 0.806 126 A CB -0.085 19.055 19.000 0.233 0.000 1.080 126 A HN 0.772 nan 8.150 nan 0.000 0.509 127 K N 3.761 124.266 120.400 0.174 0.000 2.268 127 K HA 0.297 4.617 4.320 -0.000 0.000 0.276 127 K C -0.312 176.325 176.600 0.062 0.000 1.080 127 K CA -0.599 55.713 56.287 0.043 0.000 0.910 127 K CB 0.931 33.435 32.500 0.006 0.000 1.163 127 K HN 0.800 nan 8.250 nan 0.000 0.465 128 H N 1.985 120.992 119.070 -0.105 0.000 2.172 128 H HA -0.073 4.482 4.556 -0.000 0.000 0.346 128 H C 0.826 176.090 175.328 -0.107 0.000 1.901 128 H CA -0.063 55.920 56.048 -0.110 0.000 1.403 128 H CB 0.318 29.952 29.762 -0.214 0.000 1.654 128 H HN 0.630 nan 8.280 nan 0.000 0.548 129 Y N -0.482 119.636 120.300 -0.304 0.000 2.529 129 Y HA 0.155 4.705 4.550 -0.000 0.000 0.290 129 Y C 0.322 176.146 175.900 -0.126 0.000 1.177 129 Y CA 0.873 58.845 58.100 -0.213 0.000 1.305 129 Y CB 0.156 38.455 38.460 -0.269 0.000 1.047 129 Y HN 0.614 nan 8.280 nan 0.000 0.522 130 D N -2.376 117.742 120.400 -0.470 0.000 2.456 130 D HA 0.049 4.689 4.640 -0.000 0.000 0.530 130 D C -0.170 175.977 176.300 -0.255 0.000 1.034 130 D CA -0.135 53.675 54.000 -0.317 0.000 1.092 130 D CB -0.152 40.439 40.800 -0.348 0.000 1.552 130 D HN 0.078 nan 8.370 nan 0.000 0.388 131 R N 0.546 120.914 120.500 -0.220 0.000 2.740 131 R HA 0.431 4.771 4.340 -0.000 0.000 0.282 131 R C -0.907 175.326 176.300 -0.112 0.000 0.969 131 R CA -0.469 55.559 56.100 -0.119 0.000 0.918 131 R CB 1.195 31.443 30.300 -0.087 0.000 1.175 131 R HN 0.150 nan 8.270 nan 0.000 0.464 132 H N 2.003 121.094 119.070 0.036 0.000 2.556 132 H HA 0.226 4.782 4.556 -0.000 0.000 0.310 132 H C -0.870 174.516 175.328 0.097 0.000 1.057 132 H CA -0.182 55.902 56.048 0.060 0.000 1.264 132 H CB 1.017 30.800 29.762 0.036 0.000 1.404 132 H HN 0.400 nan 8.280 nan 0.000 0.462 133 Y N 2.622 122.965 120.300 0.072 0.000 2.468 133 Y HA 0.311 4.861 4.550 -0.000 0.000 0.342 133 Y C -0.833 175.067 175.900 -0.000 0.000 1.021 133 Y CA -1.371 56.716 58.100 -0.022 0.000 1.079 133 Y CB 1.488 39.872 38.460 -0.127 0.000 1.226 133 Y HN 0.604 nan 8.280 nan 0.000 0.460 134 C N 5.434 124.240 119.300 -0.823 0.000 2.293 134 C HA 0.486 4.946 4.460 -0.000 0.000 0.323 134 C C 1.585 175.978 174.990 -0.995 0.000 1.240 134 C CA 0.192 58.831 59.018 -0.632 0.000 1.497 134 C CB -0.518 27.042 27.740 -0.300 0.000 2.171 134 C HN 1.135 nan 8.230 nan 0.000 0.465 135 G N 4.508 112.925 108.800 -0.638 0.000 2.581 135 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.223 135 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.223 135 G C 1.451 176.203 174.900 -0.247 0.000 1.094 135 G CA 1.072 45.919 45.100 -0.420 0.000 0.736 135 G HN 0.819 nan 8.290 nan 0.000 0.588 136 K N -0.603 119.686 120.400 -0.184 0.000 2.253 136 K HA 0.063 4.383 4.320 -0.000 0.000 0.225 136 K C 2.588 179.256 176.600 0.113 0.000 1.037 136 K CA 0.663 56.943 56.287 -0.012 0.000 0.928 136 K CB -0.509 31.972 32.500 -0.031 0.000 1.057 136 K HN 0.326 nan 8.250 nan 0.000 0.462 137 C N 1.030 120.343 119.300 0.022 0.000 2.485 137 C HA 0.110 4.570 4.460 -0.000 0.000 0.283 137 C C 0.427 175.510 174.990 0.155 0.000 1.478 137 C CA 0.056 59.106 59.018 0.053 0.000 1.741 137 C CB -1.798 25.941 27.740 -0.002 0.000 1.675 137 C HN 0.604 nan 8.230 nan 0.000 0.573 138 H N -2.591 116.397 119.070 -0.137 0.000 3.329 138 H HA -0.183 4.373 4.556 -0.000 0.000 0.245 138 H C 0.156 175.543 175.328 0.098 0.000 1.099 138 H CA 1.148 57.220 56.048 0.041 0.000 1.186 138 H CB -2.003 27.879 29.762 0.199 0.000 1.243 138 H HN 0.629 nan 8.280 nan 0.000 0.319 139 L N 1.709 122.985 121.223 0.088 0.000 2.601 139 L HA 0.126 4.466 4.340 -0.000 0.000 0.277 139 L C 0.281 177.220 176.870 0.114 0.000 1.219 139 L CA 1.135 56.021 54.840 0.076 0.000 0.915 139 L CB 0.495 42.564 42.059 0.017 0.000 1.160 139 L HN 0.238 nan 8.230 nan 0.000 0.494 140 T N 6.843 121.468 114.554 0.120 0.000 2.792 140 T HA 0.693 5.043 4.350 -0.000 0.000 0.280 140 T C -0.410 174.344 174.700 0.088 0.000 0.990 140 T CA -0.453 61.720 62.100 0.121 0.000 0.960 140 T CB 0.852 69.772 68.868 0.088 0.000 0.939 140 T HN 0.444 nan 8.240 nan 0.000 0.439 141 L N 2.321 123.614 121.223 0.116 0.000 2.376 141 L HA 0.793 5.133 4.340 -0.000 0.000 0.258 141 L C -0.552 176.390 176.870 0.119 0.000 1.013 141 L CA -1.087 53.819 54.840 0.110 0.000 0.822 141 L CB 2.557 44.683 42.059 0.111 0.000 1.388 141 L HN 0.511 nan 8.230 nan 0.000 0.413 142 K N 1.467 121.919 120.400 0.086 0.000 2.610 142 K HA 0.563 4.883 4.320 -0.000 0.000 0.278 142 K C -2.156 174.474 176.600 0.051 0.000 0.964 142 K CA -0.602 55.717 56.287 0.054 0.000 0.859 142 K CB 2.253 34.754 32.500 0.001 0.000 1.434 142 K HN 0.578 nan 8.250 nan 0.000 0.410 143 I N 2.627 123.224 120.570 0.045 0.000 2.460 143 I HA 0.145 4.315 4.170 -0.000 0.000 0.298 143 I C 0.947 177.081 176.117 0.027 0.000 0.989 143 I CA -0.849 60.474 61.300 0.039 0.000 1.173 143 I CB 1.580 39.607 38.000 0.045 0.000 1.338 143 I HN 0.728 nan 8.210 nan 0.000 0.456 169 ? 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