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 1kyo_1_F DATA FIRST_RESID 74 DATA SEQUENCE DTDQLEDLRE HFKNTEEGKA LVHHYEEcAE RVKIQQQQPG YADLEHKEDc DATA SEQUENCE VEEFFHLQHY LDTATAPRLF DKLK 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 74 D HA 0.000 nan 4.640 nan 0.000 0.000 74 D C 0.000 176.303 176.300 0.004 0.000 0.000 74 D CA 0.000 54.001 54.000 0.001 0.000 0.000 74 D CB 0.000 40.799 40.800 -0.002 0.000 0.000 75 T N 1.158 115.717 114.554 0.007 0.000 2.899 75 T HA 0.299 4.649 4.350 0.000 0.000 0.295 75 T C -0.325 174.383 174.700 0.013 0.000 1.033 75 T CA -0.228 61.879 62.100 0.012 0.000 1.084 75 T CB 0.694 69.571 68.868 0.015 0.000 0.979 75 T HN 0.321 nan 8.240 nan 0.000 0.532 76 D N 2.510 122.921 120.400 0.018 0.000 2.371 76 D HA 0.140 4.780 4.640 0.000 0.000 0.256 76 D C 1.160 177.476 176.300 0.027 0.000 1.193 76 D CA 0.119 54.130 54.000 0.019 0.000 0.881 76 D CB 1.037 41.849 40.800 0.022 0.000 1.143 76 D HN 0.510 nan 8.370 nan 0.000 0.473 77 Q N 2.389 122.204 119.800 0.025 0.000 2.197 77 Q HA -0.133 4.207 4.340 0.000 0.000 0.207 77 Q C 1.606 177.639 176.000 0.054 0.000 0.984 77 Q CA 1.073 56.898 55.803 0.037 0.000 0.869 77 Q CB -0.212 28.544 28.738 0.030 0.000 0.906 77 Q HN 0.601 nan 8.270 nan 0.000 0.426 78 L N 0.229 121.481 121.223 0.050 0.000 2.095 78 L HA -0.070 4.270 4.340 0.000 0.000 0.204 78 L C 1.932 178.834 176.870 0.054 0.000 1.080 78 L CA 1.648 56.519 54.840 0.051 0.000 0.759 78 L CB -0.277 41.807 42.059 0.043 0.000 0.914 78 L HN 0.071 nan 8.230 nan 0.000 0.439 79 E N -0.023 120.207 120.200 0.049 0.000 2.085 79 E HA -0.269 4.081 4.350 0.000 0.000 0.194 79 E C 1.854 178.496 176.600 0.069 0.000 0.994 79 E CA 1.683 58.115 56.400 0.053 0.000 0.801 79 E CB -0.210 29.516 29.700 0.044 0.000 0.743 79 E HN 0.575 nan 8.360 nan 0.000 0.453 80 D N 0.259 120.700 120.400 0.068 0.000 2.104 80 D HA -0.112 4.528 4.640 0.000 0.000 0.194 80 D C 2.094 178.473 176.300 0.132 0.000 0.994 80 D CA 0.802 54.849 54.000 0.079 0.000 0.830 80 D CB -0.106 40.730 40.800 0.061 0.000 0.959 80 D HN 0.070 nan 8.370 nan 0.000 0.452 81 L N -0.137 121.177 121.223 0.151 0.000 2.201 81 L HA -0.054 4.286 4.340 0.000 0.000 0.212 81 L C 2.446 179.483 176.870 0.277 0.000 1.105 81 L CA 0.831 55.820 54.840 0.248 0.000 0.775 81 L CB -0.160 42.015 42.059 0.194 0.000 0.913 81 L HN -0.012 nan 8.230 nan 0.000 0.440 82 R N -0.474 120.118 120.500 0.153 0.000 2.090 82 R HA -0.135 4.205 4.340 0.000 0.000 0.228 82 R C 2.126 178.516 176.300 0.150 0.000 1.110 82 R CA 0.829 57.000 56.100 0.119 0.000 0.973 82 R CB -0.045 30.288 30.300 0.055 0.000 0.869 82 R HN 0.118 nan 8.270 nan 0.000 0.440 83 E N -0.196 120.086 120.200 0.137 0.000 2.208 83 E HA -0.164 4.186 4.350 0.000 0.000 0.193 83 E C 1.628 178.319 176.600 0.152 0.000 0.988 83 E CA 1.035 57.508 56.400 0.123 0.000 0.828 83 E CB -0.086 29.668 29.700 0.089 0.000 0.763 83 E HN 0.299 nan 8.360 nan 0.000 0.478 84 H N -0.535 118.554 119.070 0.031 0.000 2.299 84 H HA -0.063 4.493 4.556 0.000 0.000 0.302 84 H C 1.322 176.556 175.328 -0.158 0.000 1.078 84 H CA 1.742 57.724 56.048 -0.110 0.000 1.323 84 H CB -0.711 28.922 29.762 -0.216 0.000 1.381 84 H HN 0.207 nan 8.280 nan 0.000 0.498 85 F N 0.672 120.550 119.950 -0.119 0.000 2.604 85 F HA 0.098 4.625 4.527 0.000 0.000 0.298 85 F C 2.468 178.349 175.800 0.134 0.000 1.131 85 F CA 0.567 58.501 58.000 -0.110 0.000 1.457 85 F CB -0.037 38.801 39.000 -0.270 0.000 1.095 85 F HN 0.121 nan 8.300 nan 0.000 0.574 86 K N -0.038 120.505 120.400 0.238 0.000 2.155 86 K HA -0.031 4.289 4.320 0.000 0.000 0.203 86 K C 0.686 177.367 176.600 0.135 0.000 1.052 86 K CA 0.661 57.060 56.287 0.186 0.000 0.948 86 K CB -0.055 32.526 32.500 0.135 0.000 0.728 86 K HN 0.109 nan 8.250 nan 0.000 0.448 87 N N 1.743 120.515 118.700 0.120 0.000 2.994 87 N HA 0.023 4.763 4.740 0.000 0.000 0.306 87 N C -1.010 174.544 175.510 0.073 0.000 1.348 87 N CA 0.270 53.371 53.050 0.085 0.000 1.109 87 N CB 0.698 39.231 38.487 0.076 0.000 1.415 87 N HN 0.215 nan 8.380 nan 0.000 0.529 88 T N -3.839 110.756 114.554 0.069 0.000 2.864 88 T HA 0.273 4.623 4.350 0.000 0.000 0.299 88 T C 1.012 175.717 174.700 0.009 0.000 1.166 88 T CA -0.681 61.449 62.100 0.050 0.000 1.007 88 T CB 2.294 71.214 68.868 0.086 0.000 1.219 88 T HN -0.195 nan 8.240 nan 0.000 0.506 89 E N 0.727 120.922 120.200 -0.008 0.000 2.097 89 E HA -0.184 4.166 4.350 0.000 0.000 0.196 89 E C 1.678 178.211 176.600 -0.113 0.000 1.000 89 E CA 1.849 58.222 56.400 -0.046 0.000 0.804 89 E CB -0.081 29.599 29.700 -0.035 0.000 0.740 89 E HN 0.771 nan 8.360 nan 0.000 0.454 90 E N -0.633 119.471 120.200 -0.161 0.000 2.047 90 E HA -0.078 4.272 4.350 0.000 0.000 0.191 90 E C 2.093 178.383 176.600 -0.517 0.000 0.987 90 E CA 1.118 57.290 56.400 -0.380 0.000 0.799 90 E CB -0.634 28.741 29.700 -0.542 0.000 0.752 90 E HN 0.321 nan 8.360 nan 0.000 0.449 91 G N 1.453 110.036 108.800 -0.362 0.000 2.459 91 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 91 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 91 G C 1.352 176.207 174.900 -0.074 0.000 1.183 91 G CA 0.977 45.999 45.100 -0.129 0.000 0.776 91 G HN 0.159 nan 8.290 nan 0.000 0.552 92 K N 0.714 121.088 120.400 -0.044 0.000 2.147 92 K HA 0.085 4.405 4.320 0.000 0.000 0.205 92 K C 2.850 179.420 176.600 -0.049 0.000 1.049 92 K CA 0.889 57.169 56.287 -0.013 0.000 0.936 92 K CB -0.175 32.325 32.500 0.000 0.000 0.722 92 K HN 0.282 nan 8.250 nan 0.000 0.446 93 A N 0.933 123.666 122.820 -0.146 0.000 1.930 93 A HA -0.114 4.206 4.320 0.000 0.000 0.217 93 A C 1.963 179.296 177.584 -0.417 0.000 1.175 93 A CA 1.159 53.041 52.037 -0.258 0.000 0.627 93 A CB -0.250 18.591 19.000 -0.263 0.000 0.815 93 A HN 0.075 nan 8.150 nan 0.000 0.443 94 L N -0.224 120.827 121.223 -0.287 0.000 2.095 94 L HA -0.075 4.265 4.340 0.000 0.000 0.204 94 L C 2.756 179.617 176.870 -0.016 0.000 1.080 94 L CA 1.867 56.584 54.840 -0.204 0.000 0.759 94 L CB -0.784 41.188 42.059 -0.145 0.000 0.914 94 L HN 0.408 nan 8.230 nan 0.000 0.439 95 V N -2.648 117.291 119.914 0.041 0.000 2.759 95 V HA -0.255 3.865 4.120 0.000 0.000 0.256 95 V C 2.487 178.682 176.094 0.167 0.000 1.080 95 V CA 1.745 64.138 62.300 0.155 0.000 1.101 95 V CB -0.972 30.934 31.823 0.138 0.000 0.698 95 V HN 0.580 nan 8.190 nan 0.000 0.477 96 H N 0.546 119.627 119.070 0.018 0.000 2.293 96 H HA -0.181 4.375 4.556 -0.000 0.000 0.300 96 H C 2.378 177.818 175.328 0.186 0.000 1.082 96 H CA 2.549 58.637 56.048 0.066 0.000 1.308 96 H CB -0.274 29.509 29.762 0.034 0.000 1.375 96 H HN 0.591 nan 8.280 nan 0.000 0.495 97 H N -0.733 118.426 119.070 0.149 0.000 2.421 97 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 97 H C 2.068 177.425 175.328 0.049 0.000 1.087 97 H CA 1.307 57.400 56.048 0.076 0.000 1.330 97 H CB -0.966 28.849 29.762 0.088 0.000 1.388 97 H HN 0.455 nan 8.280 nan 0.000 0.526 98 Y N 1.655 122.032 120.300 0.130 0.000 2.242 98 Y HA -0.129 4.421 4.550 0.000 0.000 0.291 98 Y C 2.191 178.126 175.900 0.057 0.000 1.137 98 Y CA 1.447 59.612 58.100 0.108 0.000 1.181 98 Y CB -0.027 38.514 38.460 0.135 0.000 0.989 98 Y HN 0.078 nan 8.280 nan 0.000 0.527 99 E N 0.264 120.341 120.200 -0.205 0.000 2.072 99 E HA -0.159 4.191 4.350 0.000 0.000 0.190 99 E C 2.203 178.639 176.600 -0.273 0.000 0.982 99 E CA 1.227 57.448 56.400 -0.299 0.000 0.803 99 E CB -0.211 29.385 29.700 -0.173 0.000 0.755 99 E HN 0.618 nan 8.360 nan 0.000 0.453 100 E N -0.398 119.647 120.200 -0.259 0.000 2.097 100 E HA -0.273 4.077 4.350 0.000 0.000 0.196 100 E C 2.006 178.514 176.600 -0.152 0.000 1.000 100 E CA 1.525 57.795 56.400 -0.217 0.000 0.804 100 E CB -0.271 29.308 29.700 -0.201 0.000 0.740 100 E HN 0.371 nan 8.360 nan 0.000 0.454 101 c N -0.089 118.428 118.600 -0.137 0.000 2.476 101 c HA 0.103 4.673 4.570 0.000 0.000 0.278 101 c C 2.889 176.886 174.090 -0.155 0.000 1.274 101 c CA 1.123 57.390 56.329 -0.102 0.000 1.713 101 c CB -1.197 41.297 42.510 -0.027 0.000 2.039 101 c HN 0.626 nan 8.230 nan 0.000 0.484 102 A N -0.010 122.628 122.820 -0.303 0.000 1.917 102 A HA -0.267 4.053 4.320 0.000 0.000 0.219 102 A C 2.139 179.610 177.584 -0.189 0.000 1.182 102 A CA 2.208 54.055 52.037 -0.316 0.000 0.633 102 A CB -0.910 17.766 19.000 -0.540 0.000 0.819 102 A HN 0.823 nan 8.150 nan 0.000 0.448 103 E N -0.507 119.588 120.200 -0.174 0.000 2.017 103 E HA -0.239 4.111 4.350 0.000 0.000 0.193 103 E C 2.276 178.816 176.600 -0.099 0.000 0.997 103 E CA 1.194 57.520 56.400 -0.123 0.000 0.804 103 E CB -0.203 29.429 29.700 -0.114 0.000 0.757 103 E HN 0.562 nan 8.360 nan 0.000 0.448 104 R N 0.086 120.532 120.500 -0.090 0.000 2.211 104 R HA -0.153 4.187 4.340 0.000 0.000 0.240 104 R C 2.013 178.275 176.300 -0.063 0.000 1.144 104 R CA 1.290 57.352 56.100 -0.064 0.000 0.992 104 R CB -0.005 30.265 30.300 -0.049 0.000 0.869 104 R HN 0.138 nan 8.270 nan 0.000 0.462 105 V N 1.557 121.423 119.914 -0.079 0.000 2.302 105 V HA -0.218 3.902 4.120 0.000 0.000 0.243 105 V C 2.161 178.160 176.094 -0.158 0.000 1.036 105 V CA 2.091 64.337 62.300 -0.090 0.000 1.020 105 V CB -0.468 31.316 31.823 -0.065 0.000 0.657 105 V HN 0.482 nan 8.190 nan 0.000 0.453 106 K N 0.556 120.872 120.400 -0.139 0.000 2.442 106 K HA -0.073 4.247 4.320 0.000 0.000 0.198 106 K C 1.809 178.322 176.600 -0.145 0.000 1.044 106 K CA 1.674 57.870 56.287 -0.151 0.000 0.948 106 K CB -0.371 32.065 32.500 -0.106 0.000 0.762 106 K HN 0.444 nan 8.250 nan 0.000 0.472 107 I N 0.952 121.450 120.570 -0.120 0.000 2.716 107 I HA -0.132 4.038 4.170 0.000 0.000 0.259 107 I C 2.390 178.448 176.117 -0.098 0.000 1.172 107 I CA 0.750 61.996 61.300 -0.090 0.000 1.478 107 I CB -0.078 37.885 38.000 -0.062 0.000 1.104 107 I HN 0.292 nan 8.210 nan 0.000 0.439 108 Q N 0.403 120.122 119.800 -0.135 0.000 2.187 108 Q HA -0.161 4.179 4.340 0.000 0.000 0.199 108 Q C 1.994 177.831 176.000 -0.273 0.000 0.957 108 Q CA 0.989 56.723 55.803 -0.115 0.000 0.857 108 Q CB 0.103 28.819 28.738 -0.037 0.000 0.929 108 Q HN 0.558 nan 8.270 nan 0.000 0.453 109 Q N -0.023 119.454 119.800 -0.538 0.000 2.369 109 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 109 Q C 1.452 177.325 176.000 -0.213 0.000 0.963 109 Q CA 0.788 56.214 55.803 -0.629 0.000 0.894 109 Q CB 0.184 28.559 28.738 -0.605 0.000 0.965 109 Q HN 0.416 nan 8.270 nan 0.000 0.475 110 Q N -0.385 119.333 119.800 -0.136 0.000 2.402 110 Q HA 0.027 4.367 4.340 0.000 0.000 0.206 110 Q C 0.260 176.247 176.000 -0.022 0.000 0.919 110 Q CA -0.025 55.741 55.803 -0.062 0.000 0.923 110 Q CB 0.508 29.211 28.738 -0.057 0.000 1.048 110 Q HN 0.271 nan 8.270 nan 0.000 0.515 111 Q N 1.845 121.638 119.800 -0.012 0.000 2.540 111 Q HA 0.036 4.376 4.340 0.000 0.000 0.256 111 Q C -2.026 174.002 176.000 0.045 0.000 1.084 111 Q CA -0.930 54.887 55.803 0.023 0.000 0.956 111 Q CB -0.457 28.308 28.738 0.046 0.000 1.303 111 Q HN 0.128 nan 8.270 nan 0.000 0.509 112 P HA 0.035 nan 4.420 nan 0.000 0.263 112 P C -0.115 177.215 177.300 0.050 0.000 1.345 112 P CA 0.530 63.651 63.100 0.036 0.000 1.119 112 P CB -0.492 31.221 31.700 0.022 0.000 1.363 113 G N 2.720 111.560 108.800 0.065 0.000 2.545 113 G HA2 -0.306 3.654 3.960 0.000 0.000 0.279 113 G HA3 -0.306 3.654 3.960 0.000 0.000 0.279 113 G C 0.108 175.070 174.900 0.104 0.000 1.131 113 G CA -0.064 45.077 45.100 0.069 0.000 1.100 113 G HN 0.525 nan 8.290 nan 0.000 0.525 114 Y N 0.430 120.731 120.300 0.003 0.000 2.337 114 Y HA 0.180 4.730 4.550 0.000 0.000 0.293 114 Y C 2.659 178.564 175.900 0.008 0.000 1.123 114 Y CA 2.024 60.127 58.100 0.006 0.000 1.201 114 Y CB 0.019 38.482 38.460 0.004 0.000 1.011 114 Y HN 0.673 nan 8.280 nan 0.000 0.545 115 A N -0.435 122.424 122.820 0.066 0.000 1.986 115 A HA -0.175 4.145 4.320 0.000 0.000 0.220 115 A C 0.570 178.109 177.584 -0.075 0.000 1.171 115 A CA 1.836 53.866 52.037 -0.012 0.000 0.640 115 A CB -0.418 18.602 19.000 0.033 0.000 0.811 115 A HN 0.478 nan 8.150 nan 0.000 0.451 116 D N -1.020 119.345 120.400 -0.060 0.000 2.438 116 D HA 0.443 5.083 4.640 0.000 0.000 0.257 116 D C -0.292 175.966 176.300 -0.070 0.000 1.148 116 D CA -0.191 53.774 54.000 -0.059 0.000 0.902 116 D CB 1.526 42.310 40.800 -0.026 0.000 1.062 116 D HN 0.201 nan 8.370 nan 0.000 0.518 117 L N 2.155 123.313 121.223 -0.109 0.000 3.503 117 L HA 0.051 4.391 4.340 0.000 0.000 0.327 117 L C 0.295 177.141 176.870 -0.042 0.000 1.108 117 L CA 0.380 55.166 54.840 -0.088 0.000 1.214 117 L CB 0.027 41.997 42.059 -0.149 0.000 1.806 117 L HN 0.356 nan 8.230 nan 0.000 0.610 118 E N -0.389 119.775 120.200 -0.060 0.000 2.365 118 E HA -0.348 4.002 4.350 0.000 0.000 0.237 118 E C 0.168 176.818 176.600 0.084 0.000 1.238 118 E CA 1.599 57.993 56.400 -0.011 0.000 0.718 118 E CB -2.279 27.426 29.700 0.008 0.000 1.218 118 E HN 0.721 nan 8.360 nan 0.000 0.387 119 H N -0.666 118.344 119.070 -0.100 0.000 3.483 119 H HA 0.109 4.665 4.556 0.000 0.000 0.265 119 H C -0.588 174.705 175.328 -0.059 0.000 1.156 119 H CA -0.429 55.581 56.048 -0.062 0.000 1.032 119 H CB 0.397 30.134 29.762 -0.041 0.000 2.767 119 H HN 0.170 nan 8.280 nan 0.000 0.751 120 K N 2.160 122.524 120.400 -0.061 0.000 2.466 120 K HA -0.047 4.273 4.320 0.000 0.000 0.278 120 K C 0.502 177.124 176.600 0.036 0.000 1.048 120 K CA 0.584 56.846 56.287 -0.042 0.000 1.088 120 K CB 1.124 33.518 32.500 -0.176 0.000 0.884 120 K HN 0.348 nan 8.250 nan 0.000 0.478 121 E N 3.233 123.501 120.200 0.113 0.000 2.301 121 E HA 0.026 4.376 4.350 0.000 0.000 0.275 121 E C -0.887 175.761 176.600 0.080 0.000 1.030 121 E CA -0.694 55.749 56.400 0.073 0.000 0.852 121 E CB 0.852 30.600 29.700 0.079 0.000 1.060 121 E HN 0.587 nan 8.360 nan 0.000 0.401 122 D N 1.378 121.805 120.400 0.045 0.000 2.533 122 D HA 0.290 4.930 4.640 0.000 0.000 0.247 122 D C -0.805 175.533 176.300 0.062 0.000 1.056 122 D CA -0.703 53.327 54.000 0.050 0.000 1.054 122 D CB 1.085 41.900 40.800 0.025 0.000 1.400 122 D HN 0.334 nan 8.370 nan 0.000 0.533 123 c N 0.920 119.588 118.600 0.112 0.000 2.557 123 c HA 0.289 4.859 4.570 0.000 0.000 0.281 123 c C 1.730 175.965 174.090 0.242 0.000 1.490 123 c CA -0.504 55.947 56.329 0.203 0.000 1.771 123 c CB -1.134 41.551 42.510 0.292 0.000 2.887 123 c HN 0.524 nan 8.230 nan 0.000 0.527 124 V N 0.780 120.733 119.914 0.066 0.000 2.427 124 V HA -0.199 3.921 4.120 0.000 0.000 0.248 124 V C 2.498 178.511 176.094 -0.136 0.000 1.051 124 V CA 2.129 64.379 62.300 -0.085 0.000 1.048 124 V CB -0.505 31.136 31.823 -0.304 0.000 0.666 124 V HN 0.700 nan 8.190 nan 0.000 0.456 125 E N 0.612 120.784 120.200 -0.046 0.000 2.038 125 E HA -0.278 4.072 4.350 0.000 0.000 0.195 125 E C 2.174 179.002 176.600 0.380 0.000 1.000 125 E CA 1.810 58.267 56.400 0.095 0.000 0.803 125 E CB -0.058 29.710 29.700 0.114 0.000 0.750 125 E HN 0.660 nan 8.360 nan 0.000 0.448 126 E N -0.118 120.264 120.200 0.303 0.000 2.110 126 E HA -0.167 4.183 4.350 0.000 0.000 0.193 126 E C 1.630 178.442 176.600 0.353 0.000 0.988 126 E CA 1.066 57.659 56.400 0.323 0.000 0.804 126 E CB -0.313 29.584 29.700 0.330 0.000 0.745 126 E HN 0.327 nan 8.360 nan 0.000 0.458 127 F N -0.095 119.964 119.950 0.181 0.000 2.146 127 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 127 F C 1.705 177.661 175.800 0.260 0.000 1.096 127 F CA 1.342 59.342 58.000 0.001 0.000 1.275 127 F CB -0.214 38.756 39.000 -0.050 0.000 1.008 127 F HN 0.003 nan 8.300 nan 0.000 0.480 128 F N -0.526 119.505 119.950 0.134 0.000 2.171 128 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 128 F C 2.470 178.255 175.800 -0.024 0.000 1.090 128 F CA 1.174 59.193 58.000 0.032 0.000 1.293 128 F CB -0.573 38.462 39.000 0.059 0.000 1.013 128 F HN 0.052 nan 8.300 nan 0.000 0.486 129 H N -0.179 119.008 119.070 0.194 0.000 2.319 129 H HA -0.194 4.362 4.556 0.000 0.000 0.299 129 H C 2.226 177.612 175.328 0.096 0.000 1.092 129 H CA 1.652 57.783 56.048 0.138 0.000 1.302 129 H CB -0.383 29.454 29.762 0.125 0.000 1.373 129 H HN 0.198 nan 8.280 nan 0.000 0.497 130 L N 0.169 121.466 121.223 0.122 0.000 1.994 130 L HA -0.241 4.099 4.340 0.000 0.000 0.208 130 L C 2.251 179.076 176.870 -0.074 0.000 1.071 130 L CA 1.609 56.452 54.840 0.005 0.000 0.745 130 L CB -0.226 41.747 42.059 -0.144 0.000 0.892 130 L HN 0.293 nan 8.230 nan 0.000 0.431 131 Q N -0.710 118.912 119.800 -0.296 0.000 2.181 131 Q HA -0.297 4.043 4.340 0.000 0.000 0.205 131 Q C 1.963 177.859 176.000 -0.174 0.000 0.980 131 Q CA 2.118 57.720 55.803 -0.334 0.000 0.862 131 Q CB -0.283 28.151 28.738 -0.508 0.000 0.905 131 Q HN 0.637 nan 8.270 nan 0.000 0.429 132 H N -1.387 117.589 119.070 -0.158 0.000 2.307 132 H HA -0.138 4.418 4.556 -0.000 0.000 0.303 132 H C 1.671 176.941 175.328 -0.097 0.000 1.073 132 H CA 1.940 57.910 56.048 -0.131 0.000 1.338 132 H CB -0.556 29.144 29.762 -0.102 0.000 1.389 132 H HN 0.408 nan 8.280 nan 0.000 0.503 133 Y N 0.902 121.130 120.300 -0.121 0.000 2.114 133 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 133 Y C 2.077 177.818 175.900 -0.265 0.000 1.165 133 Y CA 2.067 60.070 58.100 -0.161 0.000 1.148 133 Y CB -0.673 37.759 38.460 -0.046 0.000 0.972 133 Y HN 0.256 nan 8.280 nan 0.000 0.504 134 L N -0.142 120.813 121.223 -0.446 0.000 2.017 134 L HA -0.224 4.116 4.340 0.000 0.000 0.208 134 L C 2.262 178.812 176.870 -0.534 0.000 1.073 134 L CA 1.578 56.095 54.840 -0.537 0.000 0.745 134 L CB -0.756 41.161 42.059 -0.237 0.000 0.894 134 L HN 0.186 nan 8.230 nan 0.000 0.432 135 D N -0.199 119.945 120.400 -0.428 0.000 2.092 135 D HA -0.162 4.478 4.640 0.000 0.000 0.193 135 D C 2.196 178.221 176.300 -0.459 0.000 0.994 135 D CA 1.888 55.653 54.000 -0.392 0.000 0.828 135 D CB -0.318 40.270 40.800 -0.352 0.000 0.963 135 D HN 0.241 nan 8.370 nan 0.000 0.450 136 T N 0.428 114.647 114.554 -0.560 0.000 2.759 136 T HA -0.140 4.210 4.350 0.000 0.000 0.269 136 T C 1.898 176.299 174.700 -0.498 0.000 1.042 136 T CA 1.544 63.352 62.100 -0.488 0.000 1.140 136 T CB -0.205 68.385 68.868 -0.464 0.000 0.864 136 T HN 0.210 nan 8.240 nan 0.000 0.455 137 A N 1.741 124.128 122.820 -0.721 0.000 1.878 137 A HA -0.023 4.297 4.320 0.000 0.000 0.213 137 A C 2.649 179.741 177.584 -0.821 0.000 1.192 137 A CA 1.769 53.221 52.037 -0.975 0.000 0.619 137 A CB -1.032 16.913 19.000 -1.759 0.000 0.837 137 A HN 0.589 nan 8.150 nan 0.000 0.446 138 T N -2.388 111.772 114.554 -0.656 0.000 2.985 138 T HA 0.220 4.570 4.350 0.000 0.000 0.266 138 T C 1.917 176.472 174.700 -0.241 0.000 1.076 138 T CA 1.324 63.204 62.100 -0.368 0.000 1.135 138 T CB -0.440 68.278 68.868 -0.250 0.000 0.890 138 T HN 0.505 nan 8.240 nan 0.000 0.480 139 A N 3.662 126.316 122.820 -0.277 0.000 1.869 139 A HA -0.045 4.275 4.320 0.000 0.000 0.218 139 A C 0.925 178.380 177.584 -0.214 0.000 1.203 139 A CA 1.740 53.631 52.037 -0.243 0.000 0.638 139 A CB -1.779 17.067 19.000 -0.256 0.000 0.831 139 A HN 0.615 nan 8.150 nan 0.000 0.450 140 P HA -0.095 nan 4.420 nan 0.000 0.223 140 P C 1.261 178.517 177.300 -0.074 0.000 1.151 140 P CA 1.043 64.063 63.100 -0.133 0.000 0.787 140 P CB -0.064 31.565 31.700 -0.118 0.000 0.788 141 R N -0.888 119.573 120.500 -0.064 0.000 2.064 141 R HA 0.037 4.377 4.340 0.000 0.000 0.221 141 R C 2.419 178.754 176.300 0.058 0.000 1.136 141 R CA 0.284 56.388 56.100 0.007 0.000 0.980 141 R CB -1.192 29.126 30.300 0.030 0.000 0.876 141 R HN 0.037 nan 8.270 nan 0.000 0.437 142 L N 0.773 122.033 121.223 0.062 0.000 2.026 142 L HA -0.270 4.070 4.340 0.000 0.000 0.231 142 L C 1.812 178.842 176.870 0.267 0.000 1.095 142 L CA 1.992 56.923 54.840 0.152 0.000 0.810 142 L CB -0.740 41.420 42.059 0.168 0.000 0.909 142 L HN 0.076 nan 8.230 nan 0.000 0.444 143 F N 0.233 120.169 119.950 -0.023 0.000 2.307 143 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 143 F C 2.282 178.076 175.800 -0.010 0.000 1.076 143 F CA 1.266 59.256 58.000 -0.017 0.000 1.383 143 F CB -1.091 37.896 39.000 -0.022 0.000 1.055 143 F HN 0.305 nan 8.300 nan 0.000 0.526 144 D N -0.378 120.119 120.400 0.161 0.000 2.348 144 D HA -0.076 4.564 4.640 0.000 0.000 0.216 144 D C 1.852 178.182 176.300 0.051 0.000 0.970 144 D CA 0.663 54.714 54.000 0.084 0.000 0.889 144 D CB 0.008 40.848 40.800 0.067 0.000 0.912 144 D HN 0.208 nan 8.370 nan 0.000 0.524 145 K N -0.128 120.304 120.400 0.053 0.000 2.358 145 K HA 0.219 4.539 4.320 0.000 0.000 0.197 145 K C 0.683 177.278 176.600 -0.009 0.000 1.025 145 K CA -0.042 56.261 56.287 0.027 0.000 1.104 145 K CB 1.324 33.849 32.500 0.042 0.000 0.855 145 K HN 0.161 nan 8.250 nan 0.000 0.531 146 L N 0.862 122.058 121.223 -0.045 0.000 2.322 146 L HA 0.380 4.720 4.340 0.000 0.000 0.269 146 L C 0.177 176.975 176.870 -0.120 0.000 1.012 146 L CA -1.041 53.727 54.840 -0.119 0.000 0.815 146 L CB 1.338 43.239 42.059 -0.262 0.000 1.295 146 L HN -0.216 nan 8.230 nan 0.000 0.438 147 K N 0.000 120.328 120.400 -0.120 0.000 0.000 147 K HA 0.000 4.320 4.320 0.000 0.000 0.000 147 K CA 0.000 56.231 56.287 -0.094 0.000 0.000 147 K CB 0.000 32.461 32.500 -0.065 0.000 0.000 147 K HN 0.000 nan 8.250 nan 0.000 0.000