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 1p84_1_F DATA FIRST_RESID 74 DATA SEQUENCE VTDQLEDLRE 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 V HA 0.000 nan 4.120 nan 0.000 0.000 74 V C 0.000 176.094 176.094 0.000 0.000 0.000 74 V CA 0.000 62.298 62.300 -0.003 0.000 0.000 74 V CB 0.000 31.820 31.823 -0.006 0.000 0.000 75 T N 0.508 115.064 114.554 0.002 0.000 2.889 75 T HA 0.348 4.699 4.350 0.001 0.000 0.291 75 T C -0.326 174.378 174.700 0.007 0.000 0.995 75 T CA 0.020 62.124 62.100 0.007 0.000 1.092 75 T CB 0.674 69.548 68.868 0.010 0.000 0.954 75 T HN 0.967 nan 8.240 nan 0.000 0.506 76 D N 3.385 123.791 120.400 0.011 0.000 2.472 76 D HA 0.025 4.665 4.640 0.001 0.000 0.248 76 D C 1.198 177.508 176.300 0.018 0.000 1.174 76 D CA 0.399 54.406 54.000 0.012 0.000 0.883 76 D CB 0.883 41.693 40.800 0.017 0.000 1.149 76 D HN 0.519 nan 8.370 nan 0.000 0.488 77 Q N 2.461 122.269 119.800 0.013 0.000 2.181 77 Q HA -0.111 4.229 4.340 0.001 0.000 0.205 77 Q C 1.622 177.645 176.000 0.039 0.000 0.980 77 Q CA 1.017 56.833 55.803 0.020 0.000 0.862 77 Q CB -0.207 28.539 28.738 0.013 0.000 0.905 77 Q HN 0.639 nan 8.270 nan 0.000 0.429 78 L N 0.582 121.831 121.223 0.043 0.000 2.044 78 L HA -0.093 4.248 4.340 0.001 0.000 0.205 78 L C 1.845 178.748 176.870 0.055 0.000 1.075 78 L CA 1.773 56.645 54.840 0.053 0.000 0.747 78 L CB -0.323 41.767 42.059 0.050 0.000 0.903 78 L HN 0.144 nan 8.230 nan 0.000 0.435 79 E N -0.542 119.686 120.200 0.047 0.000 2.153 79 E HA -0.262 4.089 4.350 0.001 0.000 0.194 79 E C 1.713 178.349 176.600 0.060 0.000 0.988 79 E CA 1.295 57.725 56.400 0.050 0.000 0.811 79 E CB -0.225 29.500 29.700 0.041 0.000 0.746 79 E HN 0.649 nan 8.360 nan 0.000 0.466 80 D N 0.924 121.356 120.400 0.053 0.000 2.084 80 D HA -0.146 4.495 4.640 0.001 0.000 0.194 80 D C 2.160 178.511 176.300 0.085 0.000 0.990 80 D CA 0.805 54.836 54.000 0.053 0.000 0.826 80 D CB 0.054 40.873 40.800 0.031 0.000 0.971 80 D HN 0.151 nan 8.370 nan 0.000 0.453 81 L N 0.327 121.609 121.223 0.098 0.000 2.141 81 L HA -0.097 4.243 4.340 0.001 0.000 0.209 81 L C 2.921 179.965 176.870 0.290 0.000 1.094 81 L CA 0.702 55.650 54.840 0.180 0.000 0.763 81 L CB -0.187 41.973 42.059 0.169 0.000 0.908 81 L HN -0.012 nan 8.230 nan 0.000 0.437 82 R N -0.336 120.272 120.500 0.179 0.000 2.066 82 R HA -0.192 4.148 4.340 0.001 0.000 0.232 82 R C 2.230 178.632 176.300 0.169 0.000 1.131 82 R CA 1.352 57.549 56.100 0.161 0.000 0.955 82 R CB -0.189 30.160 30.300 0.080 0.000 0.851 82 R HN 0.150 nan 8.270 nan 0.000 0.432 83 E N 0.096 120.369 120.200 0.122 0.000 2.058 83 E HA -0.244 4.106 4.350 0.001 0.000 0.194 83 E C 1.758 178.402 176.600 0.073 0.000 0.997 83 E CA 1.831 58.283 56.400 0.088 0.000 0.801 83 E CB -0.241 29.499 29.700 0.067 0.000 0.746 83 E HN 0.408 nan 8.360 nan 0.000 0.450 84 H N -1.522 117.534 119.070 -0.023 0.000 2.387 84 H HA -0.117 4.439 4.556 0.001 0.000 0.299 84 H C 1.605 176.792 175.328 -0.234 0.000 1.099 84 H CA 2.101 58.054 56.048 -0.157 0.000 1.315 84 H CB -0.335 29.272 29.762 -0.259 0.000 1.380 84 H HN 0.234 nan 8.280 nan 0.000 0.513 85 F N 0.488 120.480 119.950 0.070 0.000 2.416 85 F HA 0.095 4.622 4.527 0.001 0.000 0.296 85 F C 2.120 177.985 175.800 0.108 0.000 1.099 85 F CA 0.527 58.566 58.000 0.066 0.000 1.427 85 F CB 0.127 39.167 39.000 0.067 0.000 1.079 85 F HN 0.084 nan 8.300 nan 0.000 0.536 86 K N -0.101 120.422 120.400 0.204 0.000 2.442 86 K HA -0.073 4.248 4.320 0.001 0.000 0.198 86 K C 0.603 177.241 176.600 0.063 0.000 1.042 86 K CA 0.714 57.089 56.287 0.146 0.000 0.958 86 K CB -0.156 32.402 32.500 0.097 0.000 0.766 86 K HN 0.172 nan 8.250 nan 0.000 0.474 87 N N 1.414 120.107 118.700 -0.013 0.000 2.279 87 N HA -0.000 4.740 4.740 0.001 0.000 0.226 87 N C -0.206 175.241 175.510 -0.104 0.000 1.126 87 N CA 0.246 53.252 53.050 -0.073 0.000 0.846 87 N CB 0.765 39.185 38.487 -0.111 0.000 1.050 87 N HN 0.242 nan 8.380 nan 0.000 0.502 88 T N -2.809 111.720 114.554 -0.041 0.000 2.897 88 T HA 0.297 4.647 4.350 0.001 0.000 0.278 88 T C 1.266 175.953 174.700 -0.021 0.000 0.981 88 T CA -0.517 61.569 62.100 -0.024 0.000 0.973 88 T CB 2.041 70.975 68.868 0.111 0.000 1.092 88 T HN -0.214 nan 8.240 nan 0.000 0.543 89 E N 0.599 120.787 120.200 -0.020 0.000 2.118 89 E HA -0.142 4.208 4.350 0.001 0.000 0.195 89 E C 1.903 178.458 176.600 -0.074 0.000 0.992 89 E CA 1.515 57.892 56.400 -0.038 0.000 0.804 89 E CB -0.156 29.532 29.700 -0.021 0.000 0.741 89 E HN 0.759 nan 8.360 nan 0.000 0.458 90 E N -0.746 119.386 120.200 -0.114 0.000 2.072 90 E HA -0.057 4.294 4.350 0.001 0.000 0.190 90 E C 2.072 178.420 176.600 -0.421 0.000 0.982 90 E CA 1.094 57.321 56.400 -0.289 0.000 0.803 90 E CB -0.639 28.797 29.700 -0.440 0.000 0.755 90 E HN 0.299 nan 8.360 nan 0.000 0.453 91 G N 1.114 109.724 108.800 -0.317 0.000 2.408 91 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 91 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 91 G C 1.429 176.300 174.900 -0.048 0.000 1.150 91 G CA 0.608 45.633 45.100 -0.125 0.000 0.776 91 G HN 0.129 nan 8.290 nan 0.000 0.542 92 K N 0.478 120.849 120.400 -0.049 0.000 2.057 92 K HA 0.071 4.392 4.320 0.001 0.000 0.206 92 K C 2.940 179.508 176.600 -0.054 0.000 1.050 92 K CA 0.898 57.163 56.287 -0.037 0.000 0.935 92 K CB -0.191 32.279 32.500 -0.050 0.000 0.715 92 K HN 0.253 nan 8.250 nan 0.000 0.439 93 A N 1.097 123.861 122.820 -0.093 0.000 1.940 93 A HA -0.159 4.162 4.320 0.001 0.000 0.219 93 A C 1.964 179.427 177.584 -0.201 0.000 1.176 93 A CA 1.297 53.247 52.037 -0.145 0.000 0.631 93 A CB -0.346 18.605 19.000 -0.081 0.000 0.814 93 A HN 0.094 nan 8.150 nan 0.000 0.446 94 L N -0.159 121.027 121.223 -0.062 0.000 2.109 94 L HA -0.088 4.253 4.340 0.001 0.000 0.207 94 L C 2.810 179.735 176.870 0.093 0.000 1.086 94 L CA 1.914 56.785 54.840 0.052 0.000 0.760 94 L CB -0.911 41.171 42.059 0.037 0.000 0.910 94 L HN 0.437 nan 8.230 nan 0.000 0.437 95 V N -2.847 117.114 119.914 0.078 0.000 2.515 95 V HA -0.261 3.859 4.120 0.001 0.000 0.250 95 V C 2.450 178.644 176.094 0.167 0.000 1.058 95 V CA 1.747 64.141 62.300 0.156 0.000 1.064 95 V CB -1.030 30.868 31.823 0.125 0.000 0.675 95 V HN 0.593 nan 8.190 nan 0.000 0.461 96 H N -0.268 118.769 119.070 -0.055 0.000 2.293 96 H HA -0.201 4.355 4.556 0.001 0.000 0.300 96 H C 2.453 177.740 175.328 -0.067 0.000 1.082 96 H CA 2.163 58.143 56.048 -0.113 0.000 1.308 96 H CB -0.151 29.469 29.762 -0.237 0.000 1.375 96 H HN 0.538 nan 8.280 nan 0.000 0.495 97 H N -0.701 118.292 119.070 -0.128 0.000 2.387 97 H HA -0.171 4.386 4.556 0.001 0.000 0.299 97 H C 2.127 177.406 175.328 -0.081 0.000 1.099 97 H CA 1.504 57.440 56.048 -0.187 0.000 1.315 97 H CB -0.769 28.940 29.762 -0.089 0.000 1.380 97 H HN 0.525 nan 8.280 nan 0.000 0.513 98 Y N 1.815 122.149 120.300 0.056 0.000 2.220 98 Y HA -0.117 4.434 4.550 0.001 0.000 0.291 98 Y C 2.406 178.337 175.900 0.052 0.000 1.129 98 Y CA 1.447 59.589 58.100 0.069 0.000 1.161 98 Y CB -0.052 38.471 38.460 0.105 0.000 0.997 98 Y HN -0.014 nan 8.280 nan 0.000 0.522 99 E N 0.789 120.870 120.200 -0.199 0.000 2.051 99 E HA -0.233 4.117 4.350 0.001 0.000 0.192 99 E C 2.204 178.677 176.600 -0.211 0.000 0.991 99 E CA 1.759 58.024 56.400 -0.224 0.000 0.799 99 E CB -0.356 29.345 29.700 0.002 0.000 0.748 99 E HN 0.653 nan 8.360 nan 0.000 0.449 100 E N -0.857 119.240 120.200 -0.172 0.000 2.209 100 E HA -0.219 4.131 4.350 0.001 0.000 0.196 100 E C 1.986 178.503 176.600 -0.138 0.000 0.993 100 E CA 1.184 57.496 56.400 -0.146 0.000 0.819 100 E CB -0.195 29.381 29.700 -0.206 0.000 0.745 100 E HN 0.385 nan 8.360 nan 0.000 0.477 101 c N -0.326 118.168 118.600 -0.176 0.000 2.500 101 c HA 0.148 4.718 4.570 0.001 0.000 0.279 101 c C 2.843 176.825 174.090 -0.179 0.000 1.288 101 c CA 1.039 57.281 56.329 -0.144 0.000 1.710 101 c CB -1.027 41.424 42.510 -0.097 0.000 2.052 101 c HN 0.591 nan 8.230 nan 0.000 0.488 102 A N 0.164 122.783 122.820 -0.335 0.000 1.908 102 A HA -0.260 4.060 4.320 0.001 0.000 0.218 102 A C 2.132 179.625 177.584 -0.152 0.000 1.181 102 A CA 2.210 54.082 52.037 -0.275 0.000 0.627 102 A CB -0.960 17.790 19.000 -0.418 0.000 0.818 102 A HN 0.827 nan 8.150 nan 0.000 0.445 103 E N -0.443 119.673 120.200 -0.140 0.000 2.023 103 E HA -0.262 4.089 4.350 0.001 0.000 0.196 103 E C 2.290 178.848 176.600 -0.071 0.000 1.003 103 E CA 1.370 57.719 56.400 -0.085 0.000 0.809 103 E CB -0.221 29.439 29.700 -0.066 0.000 0.755 103 E HN 0.562 nan 8.360 nan 0.000 0.449 104 R N 0.018 120.477 120.500 -0.068 0.000 2.139 104 R HA -0.156 4.185 4.340 0.001 0.000 0.243 104 R C 2.136 178.409 176.300 -0.045 0.000 1.145 104 R CA 1.429 57.501 56.100 -0.047 0.000 0.976 104 R CB -0.053 30.223 30.300 -0.040 0.000 0.866 104 R HN 0.156 nan 8.270 nan 0.000 0.449 105 V N 1.757 121.636 119.914 -0.057 0.000 2.302 105 V HA -0.238 3.883 4.120 0.001 0.000 0.243 105 V C 2.227 178.254 176.094 -0.113 0.000 1.036 105 V CA 2.158 64.424 62.300 -0.056 0.000 1.020 105 V CB -0.461 31.338 31.823 -0.039 0.000 0.657 105 V HN 0.501 nan 8.190 nan 0.000 0.453 106 K N 0.666 121.001 120.400 -0.109 0.000 2.209 106 K HA -0.122 4.198 4.320 0.001 0.000 0.204 106 K C 1.956 178.476 176.600 -0.134 0.000 1.048 106 K CA 1.944 58.152 56.287 -0.131 0.000 0.940 106 K CB -0.504 31.942 32.500 -0.089 0.000 0.729 106 K HN 0.413 nan 8.250 nan 0.000 0.451 107 I N 1.565 122.077 120.570 -0.096 0.000 2.315 107 I HA -0.207 3.963 4.170 0.001 0.000 0.248 107 I C 2.390 178.457 176.117 -0.084 0.000 1.117 107 I CA 1.219 62.474 61.300 -0.074 0.000 1.404 107 I CB -0.248 37.724 38.000 -0.046 0.000 1.071 107 I HN 0.282 nan 8.210 nan 0.000 0.419 108 Q N 0.245 119.987 119.800 -0.096 0.000 2.230 108 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 108 Q C 2.113 177.984 176.000 -0.215 0.000 0.963 108 Q CA 0.981 56.745 55.803 -0.065 0.000 0.866 108 Q CB 0.003 28.757 28.738 0.026 0.000 0.931 108 Q HN 0.605 nan 8.270 nan 0.000 0.452 109 Q N 0.295 119.798 119.800 -0.495 0.000 2.137 109 Q HA -0.118 4.223 4.340 0.001 0.000 0.198 109 Q C 1.872 177.679 176.000 -0.321 0.000 0.960 109 Q CA 0.823 56.119 55.803 -0.844 0.000 0.847 109 Q CB 0.114 28.369 28.738 -0.805 0.000 0.915 109 Q HN 0.433 nan 8.270 nan 0.000 0.448 110 Q N 0.557 120.246 119.800 -0.185 0.000 2.230 110 Q HA -0.063 4.277 4.340 0.001 0.000 0.202 110 Q C 0.279 176.255 176.000 -0.039 0.000 0.963 110 Q CA 0.508 56.259 55.803 -0.088 0.000 0.866 110 Q CB 0.167 28.864 28.738 -0.069 0.000 0.931 110 Q HN 0.407 nan 8.270 nan 0.000 0.452 111 Q N 1.939 121.722 119.800 -0.029 0.000 2.394 111 Q HA 0.126 4.467 4.340 0.001 0.000 0.248 111 Q C -2.160 173.865 176.000 0.043 0.000 0.992 111 Q CA -1.645 54.164 55.803 0.010 0.000 0.888 111 Q CB 0.148 28.897 28.738 0.018 0.000 1.257 111 Q HN 0.097 nan 8.270 nan 0.000 0.462 112 P HA -0.024 nan 4.420 nan 0.000 0.267 112 P C 0.186 177.523 177.300 0.062 0.000 1.205 112 P CA 0.542 63.669 63.100 0.046 0.000 0.765 112 P CB 0.594 32.311 31.700 0.027 0.000 0.828 113 G N 2.261 111.104 108.800 0.071 0.000 2.131 113 G HA2 -0.344 3.616 3.960 0.001 0.000 0.223 113 G HA3 -0.344 3.616 3.960 0.001 0.000 0.223 113 G C 0.503 175.455 174.900 0.087 0.000 0.990 113 G CA 0.270 45.406 45.100 0.061 0.000 0.671 113 G HN 0.584 nan 8.290 nan 0.000 0.521 114 Y N 0.834 121.136 120.300 0.004 0.000 2.242 114 Y HA 0.108 4.658 4.550 0.001 0.000 0.291 114 Y C 2.787 178.692 175.900 0.008 0.000 1.137 114 Y CA 2.327 60.431 58.100 0.007 0.000 1.181 114 Y CB -0.177 38.286 38.460 0.005 0.000 0.989 114 Y HN 0.465 nan 8.280 nan 0.000 0.527 115 A N -0.351 122.470 122.820 0.001 0.000 1.940 115 A HA -0.163 4.157 4.320 0.001 0.000 0.219 115 A C 0.566 178.084 177.584 -0.110 0.000 1.176 115 A CA 1.774 53.771 52.037 -0.066 0.000 0.631 115 A CB -0.468 18.539 19.000 0.011 0.000 0.814 115 A HN 0.492 nan 8.150 nan 0.000 0.446 116 D N -0.853 119.502 120.400 -0.074 0.000 2.464 116 D HA 0.515 5.155 4.640 0.001 0.000 0.243 116 D C -0.086 176.173 176.300 -0.067 0.000 1.104 116 D CA -0.105 53.857 54.000 -0.063 0.000 0.883 116 D CB 1.439 42.221 40.800 -0.029 0.000 1.050 116 D HN 0.277 nan 8.370 nan 0.000 0.524 117 L N 1.283 122.450 121.223 -0.093 0.000 3.337 117 L HA -0.040 4.301 4.340 0.001 0.000 0.313 117 L C 0.315 177.176 176.870 -0.015 0.000 1.071 117 L CA -0.011 54.792 54.840 -0.060 0.000 1.192 117 L CB 0.483 42.486 42.059 -0.093 0.000 1.895 117 L HN 0.342 nan 8.230 nan 0.000 0.596 118 E N -0.002 120.172 120.200 -0.042 0.000 2.365 118 E HA -0.350 4.001 4.350 0.001 0.000 0.237 118 E C 0.251 176.891 176.600 0.067 0.000 1.238 118 E CA 1.533 57.928 56.400 -0.009 0.000 0.718 118 E CB -1.892 27.810 29.700 0.004 0.000 1.218 118 E HN 0.645 nan 8.360 nan 0.000 0.387 119 H N -0.538 118.486 119.070 -0.076 0.000 3.359 119 H HA 0.149 4.706 4.556 0.001 0.000 0.258 119 H C -0.588 174.716 175.328 -0.040 0.000 1.164 119 H CA -0.460 55.560 56.048 -0.047 0.000 1.008 119 H CB 0.408 30.152 29.762 -0.030 0.000 2.548 119 H HN 0.154 nan 8.280 nan 0.000 0.733 120 K N 2.064 122.449 120.400 -0.025 0.000 2.436 120 K HA -0.017 4.304 4.320 0.001 0.000 0.282 120 K C 0.441 177.058 176.600 0.027 0.000 1.044 120 K CA 0.464 56.743 56.287 -0.013 0.000 1.028 120 K CB 1.246 33.650 32.500 -0.161 0.000 0.919 120 K HN 0.335 nan 8.250 nan 0.000 0.474 121 E N 3.086 123.341 120.200 0.092 0.000 2.301 121 E HA 0.020 4.371 4.350 0.001 0.000 0.275 121 E C -0.891 175.745 176.600 0.060 0.000 1.030 121 E CA -0.620 55.810 56.400 0.051 0.000 0.852 121 E CB 0.836 30.571 29.700 0.059 0.000 1.060 121 E HN 0.578 nan 8.360 nan 0.000 0.401 122 D N 1.026 121.441 120.400 0.025 0.000 2.493 122 D HA 0.282 4.923 4.640 0.001 0.000 0.239 122 D C -0.712 175.613 176.300 0.041 0.000 1.049 122 D CA -0.698 53.322 54.000 0.034 0.000 1.008 122 D CB 1.170 41.975 40.800 0.009 0.000 1.398 122 D HN 0.312 nan 8.370 nan 0.000 0.513 123 c N 0.860 119.516 118.600 0.095 0.000 2.647 123 c HA 0.253 4.823 4.570 0.001 0.000 0.296 123 c C 1.928 176.153 174.090 0.226 0.000 1.403 123 c CA -0.464 55.976 56.329 0.184 0.000 1.781 123 c CB -1.186 41.498 42.510 0.291 0.000 2.464 123 c HN 0.541 nan 8.230 nan 0.000 0.559 124 V N 1.382 121.333 119.914 0.061 0.000 2.287 124 V HA -0.266 3.855 4.120 0.001 0.000 0.248 124 V C 2.586 178.651 176.094 -0.049 0.000 1.053 124 V CA 2.479 64.751 62.300 -0.047 0.000 1.027 124 V CB -0.551 31.116 31.823 -0.261 0.000 0.646 124 V HN 0.695 nan 8.190 nan 0.000 0.447 125 E N 0.175 120.334 120.200 -0.069 0.000 2.058 125 E HA -0.295 4.056 4.350 0.001 0.000 0.194 125 E C 2.127 178.816 176.600 0.148 0.000 0.997 125 E CA 1.883 58.287 56.400 0.007 0.000 0.801 125 E CB -0.055 29.631 29.700 -0.023 0.000 0.746 125 E HN 0.679 nan 8.360 nan 0.000 0.450 126 E N -0.171 120.091 120.200 0.103 0.000 2.106 126 E HA -0.139 4.211 4.350 0.001 0.000 0.192 126 E C 1.608 178.380 176.600 0.287 0.000 0.984 126 E CA 1.008 57.479 56.400 0.120 0.000 0.806 126 E CB -0.326 29.501 29.700 0.212 0.000 0.750 126 E HN 0.342 nan 8.360 nan 0.000 0.458 127 F N -0.106 119.946 119.950 0.171 0.000 2.134 127 F HA -0.127 4.400 4.527 0.001 0.000 0.299 127 F C 1.743 177.705 175.800 0.269 0.000 1.097 127 F CA 1.338 59.355 58.000 0.028 0.000 1.264 127 F CB -0.189 38.797 39.000 -0.024 0.000 1.001 127 F HN -0.000 nan 8.300 nan 0.000 0.479 128 F N -0.465 119.669 119.950 0.307 0.000 2.161 128 F HA -0.285 4.242 4.527 0.001 0.000 0.300 128 F C 2.462 178.370 175.800 0.181 0.000 1.089 128 F CA 1.163 59.302 58.000 0.232 0.000 1.282 128 F CB -0.474 38.666 39.000 0.233 0.000 1.010 128 F HN 0.059 nan 8.300 nan 0.000 0.485 129 H N -0.277 118.940 119.070 0.245 0.000 2.353 129 H HA -0.167 4.389 4.556 0.001 0.000 0.300 129 H C 2.212 177.626 175.328 0.142 0.000 1.090 129 H CA 1.341 57.494 56.048 0.176 0.000 1.327 129 H CB -0.534 29.315 29.762 0.145 0.000 1.383 129 H HN 0.222 nan 8.280 nan 0.000 0.508 130 L N 0.011 121.336 121.223 0.170 0.000 1.976 130 L HA -0.258 4.082 4.340 0.001 0.000 0.209 130 L C 2.341 179.193 176.870 -0.030 0.000 1.071 130 L CA 1.652 56.512 54.840 0.033 0.000 0.746 130 L CB -0.252 41.700 42.059 -0.177 0.000 0.890 130 L HN 0.265 nan 8.230 nan 0.000 0.432 131 Q N -0.606 119.060 119.800 -0.222 0.000 2.112 131 Q HA -0.326 4.015 4.340 0.001 0.000 0.206 131 Q C 2.018 177.948 176.000 -0.118 0.000 0.987 131 Q CA 2.355 58.020 55.803 -0.230 0.000 0.858 131 Q CB -0.371 28.191 28.738 -0.294 0.000 0.905 131 Q HN 0.612 nan 8.270 nan 0.000 0.420 132 H N -1.381 117.625 119.070 -0.106 0.000 2.321 132 H HA -0.183 4.373 4.556 0.001 0.000 0.300 132 H C 1.692 176.974 175.328 -0.077 0.000 1.087 132 H CA 2.076 58.066 56.048 -0.097 0.000 1.319 132 H CB -0.534 29.183 29.762 -0.075 0.000 1.379 132 H HN 0.449 nan 8.280 nan 0.000 0.501 133 Y N 0.710 120.940 120.300 -0.117 0.000 2.165 133 Y HA -0.227 4.323 4.550 0.001 0.000 0.286 133 Y C 2.144 177.905 175.900 -0.232 0.000 1.155 133 Y CA 1.903 59.915 58.100 -0.147 0.000 1.164 133 Y CB -0.564 37.882 38.460 -0.023 0.000 0.978 133 Y HN 0.252 nan 8.280 nan 0.000 0.513 134 L N -0.278 120.731 121.223 -0.356 0.000 2.017 134 L HA -0.232 4.109 4.340 0.001 0.000 0.208 134 L C 2.243 178.845 176.870 -0.447 0.000 1.073 134 L CA 1.620 56.218 54.840 -0.404 0.000 0.745 134 L CB -0.745 41.219 42.059 -0.160 0.000 0.894 134 L HN 0.161 nan 8.230 nan 0.000 0.432 135 D N -0.302 119.875 120.400 -0.371 0.000 2.104 135 D HA -0.161 4.479 4.640 0.001 0.000 0.194 135 D C 2.175 178.220 176.300 -0.425 0.000 0.994 135 D CA 1.790 55.583 54.000 -0.345 0.000 0.830 135 D CB -0.283 40.334 40.800 -0.304 0.000 0.959 135 D HN 0.253 nan 8.370 nan 0.000 0.452 136 T N 0.373 114.598 114.554 -0.549 0.000 2.759 136 T HA -0.120 4.231 4.350 0.001 0.000 0.269 136 T C 1.878 176.276 174.700 -0.503 0.000 1.042 136 T CA 1.515 63.316 62.100 -0.500 0.000 1.140 136 T CB -0.115 68.454 68.868 -0.499 0.000 0.864 136 T HN 0.215 nan 8.240 nan 0.000 0.455 137 A N 1.358 123.742 122.820 -0.726 0.000 1.943 137 A HA 0.035 4.355 4.320 0.001 0.000 0.213 137 A C 2.566 179.732 177.584 -0.697 0.000 1.181 137 A CA 1.526 53.008 52.037 -0.926 0.000 0.653 137 A CB -0.716 17.197 19.000 -1.812 0.000 0.833 137 A HN 0.577 nan 8.150 nan 0.000 0.451 138 T N -2.960 111.286 114.554 -0.513 0.000 3.014 138 T HA 0.276 4.626 4.350 0.001 0.000 0.263 138 T C 1.905 176.498 174.700 -0.177 0.000 1.078 138 T CA 1.200 63.153 62.100 -0.245 0.000 1.135 138 T CB -0.260 68.523 68.868 -0.141 0.000 0.895 138 T HN 0.415 nan 8.240 nan 0.000 0.480 139 A N 3.276 125.959 122.820 -0.229 0.000 1.908 139 A HA 0.058 4.378 4.320 0.001 0.000 0.218 139 A C 0.762 178.218 177.584 -0.213 0.000 1.181 139 A CA 1.304 53.209 52.037 -0.221 0.000 0.627 139 A CB -1.588 17.271 19.000 -0.235 0.000 0.818 139 A HN 0.635 nan 8.150 nan 0.000 0.445 140 P HA 0.067 nan 4.420 nan 0.000 0.249 140 P C 0.808 178.061 177.300 -0.079 0.000 1.229 140 P CA 0.532 63.550 63.100 -0.136 0.000 0.788 140 P CB 0.205 31.832 31.700 -0.121 0.000 1.072 141 R N -1.348 119.117 120.500 -0.059 0.000 2.412 141 R HA 0.172 4.513 4.340 0.001 0.000 0.212 141 R C 1.989 178.323 176.300 0.057 0.000 0.878 141 R CA -0.244 55.858 56.100 0.004 0.000 1.022 141 R CB -0.567 29.746 30.300 0.022 0.000 1.265 141 R HN -0.005 nan 8.270 nan 0.000 0.620 142 L N 0.564 121.831 121.223 0.073 0.000 2.081 142 L HA -0.121 4.219 4.340 0.001 0.000 0.212 142 L C 1.380 178.457 176.870 0.346 0.000 1.080 142 L CA 1.868 56.818 54.840 0.183 0.000 0.754 142 L CB -0.282 41.898 42.059 0.202 0.000 0.893 142 L HN 0.038 nan 8.230 nan 0.000 0.433 143 F N -0.561 119.374 119.950 -0.026 0.000 2.456 143 F HA -0.031 4.496 4.527 0.001 0.000 0.298 143 F C 2.242 178.031 175.800 -0.018 0.000 1.104 143 F CA 0.429 58.416 58.000 -0.021 0.000 1.435 143 F CB -0.867 38.119 39.000 -0.023 0.000 1.078 143 F HN 0.175 nan 8.300 nan 0.000 0.546 144 D N -0.015 120.478 120.400 0.155 0.000 2.310 144 D HA -0.096 4.544 4.640 0.001 0.000 0.212 144 D C 1.970 178.293 176.300 0.037 0.000 0.965 144 D CA 0.755 54.798 54.000 0.073 0.000 0.879 144 D CB 0.155 40.984 40.800 0.049 0.000 0.921 144 D HN 0.152 nan 8.370 nan 0.000 0.510 145 K N -0.206 120.217 120.400 0.038 0.000 2.334 145 K HA 0.168 4.489 4.320 0.001 0.000 0.195 145 K C 1.134 177.719 176.600 -0.025 0.000 1.045 145 K CA -0.031 56.260 56.287 0.007 0.000 1.004 145 K CB 0.693 33.201 32.500 0.014 0.000 0.837 145 K HN 0.183 nan 8.250 nan 0.000 0.510 146 L N 1.098 122.286 121.223 -0.058 0.000 2.454 146 L HA 0.205 4.545 4.340 0.001 0.000 0.256 146 L C 0.559 177.356 176.870 -0.122 0.000 1.136 146 L CA -0.694 54.066 54.840 -0.133 0.000 0.804 146 L CB 0.425 42.305 42.059 -0.299 0.000 1.181 146 L HN -0.149 nan 8.230 nan 0.000 0.469 147 K N 0.000 120.323 120.400 -0.128 0.000 0.000 147 K HA 0.000 4.320 4.320 0.001 0.000 0.000 147 K CA 0.000 56.230 56.287 -0.095 0.000 0.000 147 K CB 0.000 32.459 32.500 -0.069 0.000 0.000 147 K HN 0.000 nan 8.250 nan 0.000 0.000