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 2ibz_1_H 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 0.000 176.092 176.094 -0.004 0.000 0.000 74 V CA 0.000 62.296 62.300 -0.006 0.000 0.000 74 V CB 0.000 31.817 31.823 -0.010 0.000 0.000 75 T N 0.462 115.015 114.554 -0.002 0.000 2.882 75 T HA 0.405 4.756 4.350 0.001 0.000 0.287 75 T C -0.467 174.234 174.700 0.002 0.000 0.992 75 T CA -0.047 62.054 62.100 0.003 0.000 1.076 75 T CB 0.819 69.690 68.868 0.006 0.000 0.961 75 T HN 0.949 nan 8.240 nan 0.000 0.490 76 D N 3.159 123.563 120.400 0.006 0.000 2.531 76 D HA 0.009 4.649 4.640 0.001 0.000 0.239 76 D C 1.134 177.441 176.300 0.012 0.000 1.144 76 D CA 0.522 54.526 54.000 0.007 0.000 0.869 76 D CB 0.919 41.727 40.800 0.013 0.000 1.160 76 D HN 0.513 nan 8.370 nan 0.000 0.484 77 Q N 2.384 122.188 119.800 0.006 0.000 2.170 77 Q HA -0.056 4.285 4.340 0.001 0.000 0.203 77 Q C 1.598 177.618 176.000 0.033 0.000 0.976 77 Q CA 0.821 56.631 55.803 0.012 0.000 0.858 77 Q CB -0.179 28.559 28.738 0.000 0.000 0.907 77 Q HN 0.613 nan 8.270 nan 0.000 0.433 78 L N 0.680 121.926 121.223 0.038 0.000 2.044 78 L HA -0.094 4.247 4.340 0.001 0.000 0.205 78 L C 1.837 178.741 176.870 0.057 0.000 1.075 78 L CA 1.786 56.658 54.840 0.052 0.000 0.747 78 L CB -0.357 41.731 42.059 0.048 0.000 0.903 78 L HN 0.160 nan 8.230 nan 0.000 0.435 79 E N -0.562 119.667 120.200 0.047 0.000 2.160 79 E HA -0.270 4.081 4.350 0.001 0.000 0.195 79 E C 1.732 178.370 176.600 0.063 0.000 0.991 79 E CA 1.348 57.779 56.400 0.052 0.000 0.810 79 E CB -0.223 29.502 29.700 0.042 0.000 0.742 79 E HN 0.648 nan 8.360 nan 0.000 0.466 80 D N 0.947 121.379 120.400 0.054 0.000 2.078 80 D HA -0.157 4.484 4.640 0.001 0.000 0.193 80 D C 2.179 178.533 176.300 0.090 0.000 0.990 80 D CA 0.861 54.893 54.000 0.053 0.000 0.827 80 D CB -0.010 40.806 40.800 0.026 0.000 0.975 80 D HN 0.145 nan 8.370 nan 0.000 0.451 81 L N 0.324 121.610 121.223 0.105 0.000 2.131 81 L HA -0.133 4.207 4.340 0.001 0.000 0.210 81 L C 2.948 180.009 176.870 0.318 0.000 1.092 81 L CA 0.811 55.772 54.840 0.201 0.000 0.759 81 L CB -0.213 41.965 42.059 0.199 0.000 0.903 81 L HN 0.024 nan 8.230 nan 0.000 0.435 82 R N -0.315 120.303 120.500 0.197 0.000 2.061 82 R HA -0.187 4.153 4.340 0.001 0.000 0.230 82 R C 2.246 178.653 176.300 0.178 0.000 1.140 82 R CA 1.366 57.574 56.100 0.179 0.000 0.940 82 R CB -0.242 30.115 30.300 0.094 0.000 0.839 82 R HN 0.123 nan 8.270 nan 0.000 0.429 83 E N 0.141 120.418 120.200 0.127 0.000 2.070 83 E HA -0.261 4.090 4.350 0.001 0.000 0.197 83 E C 1.762 178.410 176.600 0.079 0.000 1.004 83 E CA 1.906 58.362 56.400 0.094 0.000 0.805 83 E CB -0.253 29.490 29.700 0.073 0.000 0.744 83 E HN 0.385 nan 8.360 nan 0.000 0.451 84 H N -1.375 117.685 119.070 -0.016 0.000 2.319 84 H HA -0.126 4.431 4.556 0.001 0.000 0.299 84 H C 1.678 176.882 175.328 -0.206 0.000 1.092 84 H CA 2.249 58.210 56.048 -0.145 0.000 1.302 84 H CB -0.454 29.159 29.762 -0.250 0.000 1.373 84 H HN 0.251 nan 8.280 nan 0.000 0.497 85 F N 0.570 120.536 119.950 0.026 0.000 2.367 85 F HA 0.050 4.578 4.527 0.001 0.000 0.298 85 F C 2.203 178.068 175.800 0.108 0.000 1.094 85 F CA 0.703 58.723 58.000 0.034 0.000 1.409 85 F CB 0.055 39.087 39.000 0.053 0.000 1.064 85 F HN 0.104 nan 8.300 nan 0.000 0.528 86 K N -0.132 120.392 120.400 0.207 0.000 2.362 86 K HA -0.085 4.236 4.320 0.001 0.000 0.200 86 K C 0.773 177.410 176.600 0.060 0.000 1.046 86 K CA 0.757 57.134 56.287 0.150 0.000 0.952 86 K CB -0.160 32.405 32.500 0.107 0.000 0.753 86 K HN 0.202 nan 8.250 nan 0.000 0.466 87 N N 1.267 119.956 118.700 -0.018 0.000 2.251 87 N HA -0.007 4.733 4.740 0.001 0.000 0.217 87 N C -0.041 175.405 175.510 -0.107 0.000 1.124 87 N CA 0.261 53.268 53.050 -0.073 0.000 0.843 87 N CB 0.724 39.151 38.487 -0.100 0.000 1.024 87 N HN 0.255 nan 8.380 nan 0.000 0.501 88 T N -2.425 112.093 114.554 -0.061 0.000 2.862 88 T HA 0.263 4.613 4.350 0.001 0.000 0.276 88 T C 1.319 176.006 174.700 -0.021 0.000 0.974 88 T CA -0.458 61.620 62.100 -0.036 0.000 0.966 88 T CB 1.875 70.800 68.868 0.096 0.000 1.072 88 T HN -0.212 nan 8.240 nan 0.000 0.538 89 E N 0.688 120.878 120.200 -0.015 0.000 2.051 89 E HA -0.142 4.209 4.350 0.001 0.000 0.192 89 E C 2.009 178.567 176.600 -0.070 0.000 0.991 89 E CA 1.603 57.982 56.400 -0.035 0.000 0.799 89 E CB -0.307 29.382 29.700 -0.018 0.000 0.748 89 E HN 0.783 nan 8.360 nan 0.000 0.449 90 E N -0.589 119.552 120.200 -0.099 0.000 2.077 90 E HA -0.098 4.252 4.350 0.001 0.000 0.193 90 E C 2.077 178.418 176.600 -0.432 0.000 0.989 90 E CA 1.172 57.407 56.400 -0.274 0.000 0.800 90 E CB -0.626 28.843 29.700 -0.386 0.000 0.746 90 E HN 0.327 nan 8.360 nan 0.000 0.452 91 G N 1.057 109.662 108.800 -0.325 0.000 2.418 91 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 91 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 91 G C 1.456 176.319 174.900 -0.062 0.000 1.158 91 G CA 0.744 45.755 45.100 -0.150 0.000 0.771 91 G HN 0.137 nan 8.290 nan 0.000 0.545 92 K N 0.405 120.773 120.400 -0.054 0.000 2.057 92 K HA 0.071 4.392 4.320 0.001 0.000 0.206 92 K C 2.961 179.532 176.600 -0.049 0.000 1.050 92 K CA 0.921 57.186 56.287 -0.037 0.000 0.935 92 K CB -0.213 32.256 32.500 -0.052 0.000 0.715 92 K HN 0.250 nan 8.250 nan 0.000 0.439 93 A N 1.054 123.823 122.820 -0.086 0.000 1.908 93 A HA -0.172 4.149 4.320 0.001 0.000 0.218 93 A C 1.957 179.467 177.584 -0.123 0.000 1.181 93 A CA 1.345 53.314 52.037 -0.113 0.000 0.627 93 A CB -0.408 18.561 19.000 -0.052 0.000 0.818 93 A HN 0.104 nan 8.150 nan 0.000 0.445 94 L N -0.221 120.987 121.223 -0.026 0.000 2.072 94 L HA -0.098 4.243 4.340 0.001 0.000 0.205 94 L C 2.825 179.768 176.870 0.123 0.000 1.079 94 L CA 1.974 56.864 54.840 0.082 0.000 0.752 94 L CB -1.011 41.067 42.059 0.032 0.000 0.906 94 L HN 0.448 nan 8.230 nan 0.000 0.436 95 V N -2.649 117.325 119.914 0.100 0.000 2.667 95 V HA -0.242 3.878 4.120 0.001 0.000 0.252 95 V C 2.452 178.650 176.094 0.173 0.000 1.065 95 V CA 1.626 64.033 62.300 0.179 0.000 1.083 95 V CB -0.909 31.002 31.823 0.146 0.000 0.692 95 V HN 0.593 nan 8.190 nan 0.000 0.468 96 H N -0.204 118.837 119.070 -0.047 0.000 2.293 96 H HA -0.200 4.357 4.556 0.001 0.000 0.300 96 H C 2.418 177.689 175.328 -0.096 0.000 1.082 96 H CA 2.283 58.257 56.048 -0.124 0.000 1.308 96 H CB -0.195 29.408 29.762 -0.266 0.000 1.375 96 H HN 0.559 nan 8.280 nan 0.000 0.495 97 H N -0.722 118.293 119.070 -0.092 0.000 2.387 97 H HA -0.167 4.390 4.556 0.001 0.000 0.299 97 H C 2.159 177.437 175.328 -0.083 0.000 1.099 97 H CA 1.465 57.423 56.048 -0.150 0.000 1.315 97 H CB -0.802 28.931 29.762 -0.047 0.000 1.380 97 H HN 0.516 nan 8.280 nan 0.000 0.513 98 Y N 1.835 122.173 120.300 0.064 0.000 2.242 98 Y HA -0.139 4.412 4.550 0.001 0.000 0.291 98 Y C 2.399 178.323 175.900 0.040 0.000 1.137 98 Y CA 1.498 59.644 58.100 0.076 0.000 1.181 98 Y CB 0.003 38.546 38.460 0.138 0.000 0.989 98 Y HN -0.004 nan 8.280 nan 0.000 0.527 99 E N 0.659 120.757 120.200 -0.169 0.000 2.047 99 E HA -0.209 4.141 4.350 0.001 0.000 0.191 99 E C 2.173 178.635 176.600 -0.229 0.000 0.987 99 E CA 1.607 57.887 56.400 -0.201 0.000 0.799 99 E CB -0.294 29.399 29.700 -0.012 0.000 0.752 99 E HN 0.647 nan 8.360 nan 0.000 0.449 100 E N -0.864 119.196 120.200 -0.232 0.000 2.204 100 E HA -0.202 4.148 4.350 0.001 0.000 0.195 100 E C 1.898 178.395 176.600 -0.171 0.000 0.990 100 E CA 1.085 57.364 56.400 -0.202 0.000 0.821 100 E CB -0.149 29.394 29.700 -0.261 0.000 0.750 100 E HN 0.365 nan 8.360 nan 0.000 0.477 101 c N -0.381 118.092 118.600 -0.212 0.000 2.500 101 c HA 0.177 4.748 4.570 0.001 0.000 0.279 101 c C 2.815 176.769 174.090 -0.227 0.000 1.288 101 c CA 0.996 57.209 56.329 -0.192 0.000 1.710 101 c CB -0.954 41.450 42.510 -0.177 0.000 2.052 101 c HN 0.583 nan 8.230 nan 0.000 0.488 102 A N 0.088 122.684 122.820 -0.372 0.000 1.940 102 A HA -0.235 4.086 4.320 0.001 0.000 0.219 102 A C 2.123 179.605 177.584 -0.169 0.000 1.176 102 A CA 2.108 53.961 52.037 -0.306 0.000 0.631 102 A CB -0.881 17.872 19.000 -0.411 0.000 0.814 102 A HN 0.814 nan 8.150 nan 0.000 0.446 103 E N -0.397 119.713 120.200 -0.150 0.000 2.031 103 E HA -0.251 4.100 4.350 0.001 0.000 0.193 103 E C 2.284 178.833 176.600 -0.085 0.000 0.994 103 E CA 1.331 57.673 56.400 -0.097 0.000 0.800 103 E CB -0.196 29.457 29.700 -0.080 0.000 0.752 103 E HN 0.568 nan 8.360 nan 0.000 0.447 104 R N 0.024 120.473 120.500 -0.085 0.000 2.139 104 R HA -0.155 4.186 4.340 0.001 0.000 0.243 104 R C 2.145 178.409 176.300 -0.061 0.000 1.145 104 R CA 1.464 57.526 56.100 -0.064 0.000 0.976 104 R CB -0.085 30.181 30.300 -0.058 0.000 0.866 104 R HN 0.142 nan 8.270 nan 0.000 0.449 105 V N 1.890 121.759 119.914 -0.075 0.000 2.323 105 V HA -0.252 3.869 4.120 0.001 0.000 0.244 105 V C 2.256 178.281 176.094 -0.115 0.000 1.041 105 V CA 2.225 64.483 62.300 -0.070 0.000 1.025 105 V CB -0.505 31.282 31.823 -0.061 0.000 0.656 105 V HN 0.515 nan 8.190 nan 0.000 0.451 106 K N 0.588 120.919 120.400 -0.115 0.000 2.209 106 K HA -0.093 4.228 4.320 0.001 0.000 0.204 106 K C 1.946 178.463 176.600 -0.138 0.000 1.048 106 K CA 1.835 58.041 56.287 -0.135 0.000 0.940 106 K CB -0.464 31.978 32.500 -0.097 0.000 0.729 106 K HN 0.410 nan 8.250 nan 0.000 0.451 107 I N 1.507 122.016 120.570 -0.102 0.000 2.493 107 I HA -0.199 3.971 4.170 0.001 0.000 0.254 107 I C 2.254 178.318 176.117 -0.089 0.000 1.160 107 I CA 1.184 62.436 61.300 -0.080 0.000 1.445 107 I CB -0.182 37.786 38.000 -0.054 0.000 1.086 107 I HN 0.308 nan 8.210 nan 0.000 0.433 108 Q N 0.099 119.835 119.800 -0.105 0.000 2.269 108 Q HA -0.130 4.211 4.340 0.001 0.000 0.201 108 Q C 2.072 177.931 176.000 -0.234 0.000 0.946 108 Q CA 0.775 56.530 55.803 -0.080 0.000 0.877 108 Q CB 0.073 28.817 28.738 0.009 0.000 0.963 108 Q HN 0.586 nan 8.270 nan 0.000 0.472 109 Q N 0.511 120.018 119.800 -0.489 0.000 2.123 109 Q HA -0.112 4.229 4.340 0.001 0.000 0.199 109 Q C 1.463 177.241 176.000 -0.369 0.000 0.966 109 Q CA 0.827 56.109 55.803 -0.869 0.000 0.845 109 Q CB 0.123 28.398 28.738 -0.772 0.000 0.907 109 Q HN 0.418 nan 8.270 nan 0.000 0.439 110 Q N 0.353 120.029 119.800 -0.207 0.000 2.482 110 Q HA 0.010 4.351 4.340 0.001 0.000 0.209 110 Q C -0.052 175.915 176.000 -0.054 0.000 0.961 110 Q CA 0.244 55.984 55.803 -0.104 0.000 0.945 110 Q CB 0.322 29.012 28.738 -0.081 0.000 1.012 110 Q HN 0.359 nan 8.270 nan 0.000 0.515 111 Q N 1.618 121.392 119.800 -0.043 0.000 2.222 111 Q HA 0.300 4.641 4.340 0.001 0.000 0.252 111 Q C -2.253 173.771 176.000 0.040 0.000 0.926 111 Q CA -2.273 53.532 55.803 0.002 0.000 0.899 111 Q CB 0.942 29.686 28.738 0.010 0.000 1.250 111 Q HN 0.038 nan 8.270 nan 0.000 0.441 112 P HA -0.039 nan 4.420 nan 0.000 0.264 112 P C 0.224 177.560 177.300 0.061 0.000 1.193 112 P CA 0.645 63.772 63.100 0.044 0.000 0.763 112 P CB 0.433 32.148 31.700 0.025 0.000 0.810 113 G N 2.275 111.117 108.800 0.069 0.000 2.132 113 G HA2 -0.336 3.624 3.960 0.001 0.000 0.228 113 G HA3 -0.336 3.624 3.960 0.001 0.000 0.228 113 G C 0.412 175.365 174.900 0.087 0.000 1.000 113 G CA 0.260 45.395 45.100 0.059 0.000 0.693 113 G HN 0.601 nan 8.290 nan 0.000 0.515 114 Y N 0.541 120.841 120.300 0.001 0.000 2.314 114 Y HA 0.197 4.747 4.550 0.001 0.000 0.293 114 Y C 2.697 178.600 175.900 0.004 0.000 1.129 114 Y CA 2.105 60.207 58.100 0.003 0.000 1.201 114 Y CB -0.096 38.364 38.460 0.001 0.000 0.999 114 Y HN 0.451 nan 8.280 nan 0.000 0.541 115 A N -0.300 122.498 122.820 -0.036 0.000 1.902 115 A HA -0.143 4.177 4.320 0.001 0.000 0.217 115 A C 0.667 178.171 177.584 -0.133 0.000 1.181 115 A CA 1.678 53.654 52.037 -0.101 0.000 0.623 115 A CB -0.447 18.548 19.000 -0.008 0.000 0.818 115 A HN 0.471 nan 8.150 nan 0.000 0.443 116 D N -0.483 119.868 120.400 -0.083 0.000 2.493 116 D HA 0.450 5.091 4.640 0.001 0.000 0.235 116 D C 0.037 176.297 176.300 -0.067 0.000 1.117 116 D CA -0.055 53.905 54.000 -0.067 0.000 0.930 116 D CB 1.290 42.070 40.800 -0.033 0.000 1.010 116 D HN 0.307 nan 8.370 nan 0.000 0.514 117 L N 1.013 122.176 121.223 -0.099 0.000 3.066 117 L HA -0.017 4.323 4.340 0.001 0.000 0.272 117 L C 0.612 177.474 176.870 -0.013 0.000 1.101 117 L CA 0.048 54.852 54.840 -0.060 0.000 1.022 117 L CB 0.436 42.441 42.059 -0.090 0.000 1.600 117 L HN 0.270 nan 8.230 nan 0.000 0.559 118 E N -0.266 119.908 120.200 -0.045 0.000 2.551 118 E HA -0.359 3.992 4.350 0.001 0.000 0.251 118 E C 0.286 176.921 176.600 0.058 0.000 1.210 118 E CA 1.504 57.897 56.400 -0.012 0.000 0.725 118 E CB -1.904 27.796 29.700 0.001 0.000 1.290 118 E HN 0.614 nan 8.360 nan 0.000 0.413 119 H N -0.340 118.688 119.070 -0.070 0.000 3.192 119 H HA 0.183 4.740 4.556 0.001 0.000 0.247 119 H C -0.621 174.688 175.328 -0.031 0.000 1.203 119 H CA -0.502 55.521 56.048 -0.041 0.000 0.973 119 H CB 0.374 30.120 29.762 -0.027 0.000 2.500 119 H HN 0.156 nan 8.280 nan 0.000 0.678 120 K N 1.794 122.187 120.400 -0.012 0.000 2.416 120 K HA 0.034 4.355 4.320 0.001 0.000 0.283 120 K C 0.401 177.011 176.600 0.018 0.000 1.037 120 K CA 0.238 56.533 56.287 0.014 0.000 0.995 120 K CB 1.504 33.954 32.500 -0.084 0.000 0.938 120 K HN 0.322 nan 8.250 nan 0.000 0.475 121 E N 2.980 123.221 120.200 0.067 0.000 2.266 121 E HA 0.038 4.389 4.350 0.001 0.000 0.277 121 E C -0.997 175.621 176.600 0.030 0.000 1.018 121 E CA -0.660 55.755 56.400 0.025 0.000 0.840 121 E CB 0.894 30.613 29.700 0.031 0.000 1.082 121 E HN 0.614 nan 8.360 nan 0.000 0.395 122 D N 1.063 121.463 120.400 0.000 0.000 2.497 122 D HA 0.295 4.936 4.640 0.001 0.000 0.243 122 D C -0.718 175.586 176.300 0.005 0.000 1.039 122 D CA -0.693 53.310 54.000 0.005 0.000 1.052 122 D CB 1.194 41.989 40.800 -0.008 0.000 1.344 122 D HN 0.314 nan 8.370 nan 0.000 0.553 123 c N 0.909 119.537 118.600 0.045 0.000 2.742 123 c HA 0.271 4.842 4.570 0.001 0.000 0.283 123 c C 1.865 176.082 174.090 0.213 0.000 1.451 123 c CA -0.475 55.926 56.329 0.119 0.000 1.785 123 c CB -1.136 41.443 42.510 0.115 0.000 2.664 123 c HN 0.541 nan 8.230 nan 0.000 0.544 124 V N 1.309 121.257 119.914 0.056 0.000 2.287 124 V HA -0.258 3.862 4.120 0.001 0.000 0.248 124 V C 2.578 178.649 176.094 -0.039 0.000 1.053 124 V CA 2.486 64.765 62.300 -0.035 0.000 1.027 124 V CB -0.509 31.150 31.823 -0.273 0.000 0.646 124 V HN 0.709 nan 8.190 nan 0.000 0.447 125 E N 0.189 120.347 120.200 -0.070 0.000 2.049 125 E HA -0.302 4.049 4.350 0.001 0.000 0.198 125 E C 2.142 178.801 176.600 0.099 0.000 1.007 125 E CA 1.949 58.352 56.400 0.005 0.000 0.809 125 E CB -0.082 29.594 29.700 -0.039 0.000 0.749 125 E HN 0.660 nan 8.360 nan 0.000 0.450 126 E N -0.116 120.121 120.200 0.061 0.000 2.110 126 E HA -0.164 4.186 4.350 0.001 0.000 0.193 126 E C 1.635 178.439 176.600 0.339 0.000 0.988 126 E CA 1.134 57.598 56.400 0.106 0.000 0.804 126 E CB -0.360 29.467 29.700 0.210 0.000 0.745 126 E HN 0.341 nan 8.360 nan 0.000 0.458 127 F N -0.102 120.003 119.950 0.258 0.000 2.134 127 F HA -0.122 4.406 4.527 0.001 0.000 0.299 127 F C 1.762 177.748 175.800 0.310 0.000 1.097 127 F CA 1.337 59.399 58.000 0.103 0.000 1.264 127 F CB -0.288 38.739 39.000 0.045 0.000 1.001 127 F HN 0.011 nan 8.300 nan 0.000 0.479 128 F N -0.521 119.555 119.950 0.210 0.000 2.171 128 F HA -0.276 4.251 4.527 0.001 0.000 0.300 128 F C 2.473 178.363 175.800 0.151 0.000 1.090 128 F CA 1.084 59.168 58.000 0.140 0.000 1.293 128 F CB -0.464 38.664 39.000 0.212 0.000 1.013 128 F HN 0.059 nan 8.300 nan 0.000 0.486 129 H N -0.311 118.894 119.070 0.225 0.000 2.387 129 H HA -0.151 4.406 4.556 0.001 0.000 0.299 129 H C 2.202 177.612 175.328 0.138 0.000 1.090 129 H CA 1.125 57.277 56.048 0.173 0.000 1.332 129 H CB -0.530 29.323 29.762 0.152 0.000 1.386 129 H HN 0.237 nan 8.280 nan 0.000 0.516 130 L N 0.004 121.331 121.223 0.174 0.000 1.988 130 L HA -0.232 4.109 4.340 0.001 0.000 0.207 130 L C 2.295 179.148 176.870 -0.029 0.000 1.071 130 L CA 1.589 56.459 54.840 0.051 0.000 0.744 130 L CB -0.212 41.782 42.059 -0.108 0.000 0.893 130 L HN 0.253 nan 8.230 nan 0.000 0.433 131 Q N -0.695 118.952 119.800 -0.256 0.000 2.135 131 Q HA -0.313 4.027 4.340 0.001 0.000 0.204 131 Q C 2.022 177.931 176.000 -0.151 0.000 0.981 131 Q CA 2.228 57.854 55.803 -0.294 0.000 0.856 131 Q CB -0.304 28.144 28.738 -0.482 0.000 0.902 131 Q HN 0.594 nan 8.270 nan 0.000 0.425 132 H N -1.328 117.660 119.070 -0.138 0.000 2.321 132 H HA -0.181 4.375 4.556 0.001 0.000 0.300 132 H C 1.687 176.965 175.328 -0.084 0.000 1.087 132 H CA 2.075 58.053 56.048 -0.116 0.000 1.319 132 H CB -0.534 29.174 29.762 -0.090 0.000 1.379 132 H HN 0.448 nan 8.280 nan 0.000 0.501 133 Y N 0.695 120.900 120.300 -0.157 0.000 2.128 133 Y HA -0.219 4.331 4.550 0.001 0.000 0.284 133 Y C 2.168 177.919 175.900 -0.248 0.000 1.154 133 Y CA 1.948 59.939 58.100 -0.182 0.000 1.149 133 Y CB -0.551 37.885 38.460 -0.039 0.000 0.976 133 Y HN 0.248 nan 8.280 nan 0.000 0.505 134 L N -0.186 120.855 121.223 -0.303 0.000 2.046 134 L HA -0.228 4.113 4.340 0.001 0.000 0.208 134 L C 2.205 178.825 176.870 -0.417 0.000 1.077 134 L CA 1.538 56.161 54.840 -0.362 0.000 0.747 134 L CB -0.706 41.282 42.059 -0.118 0.000 0.896 134 L HN 0.196 nan 8.230 nan 0.000 0.432 135 D N -0.285 119.901 120.400 -0.357 0.000 2.097 135 D HA -0.154 4.487 4.640 0.001 0.000 0.195 135 D C 2.178 178.237 176.300 -0.403 0.000 0.989 135 D CA 1.814 55.618 54.000 -0.326 0.000 0.827 135 D CB -0.269 40.361 40.800 -0.284 0.000 0.966 135 D HN 0.254 nan 8.370 nan 0.000 0.456 136 T N 0.369 114.607 114.554 -0.527 0.000 2.803 136 T HA -0.088 4.263 4.350 0.001 0.000 0.269 136 T C 1.847 176.242 174.700 -0.508 0.000 1.052 136 T CA 1.384 63.188 62.100 -0.493 0.000 1.136 136 T CB -0.049 68.502 68.868 -0.528 0.000 0.864 136 T HN 0.202 nan 8.240 nan 0.000 0.467 137 A N 1.418 123.804 122.820 -0.723 0.000 1.956 137 A HA 0.063 4.383 4.320 0.001 0.000 0.212 137 A C 2.569 179.723 177.584 -0.717 0.000 1.188 137 A CA 1.376 52.844 52.037 -0.948 0.000 0.675 137 A CB -0.670 17.240 19.000 -1.817 0.000 0.845 137 A HN 0.567 nan 8.150 nan 0.000 0.455 138 T N -2.634 111.618 114.554 -0.503 0.000 2.937 138 T HA 0.216 4.566 4.350 0.001 0.000 0.260 138 T C 2.004 176.614 174.700 -0.150 0.000 1.051 138 T CA 1.280 63.249 62.100 -0.218 0.000 1.141 138 T CB -0.483 68.317 68.868 -0.112 0.000 0.879 138 T HN 0.453 nan 8.240 nan 0.000 0.459 139 A N 3.378 126.078 122.820 -0.200 0.000 1.917 139 A HA -0.009 4.312 4.320 0.001 0.000 0.219 139 A C 0.816 178.292 177.584 -0.181 0.000 1.182 139 A CA 1.585 53.510 52.037 -0.186 0.000 0.633 139 A CB -1.717 17.156 19.000 -0.212 0.000 0.819 139 A HN 0.641 nan 8.150 nan 0.000 0.448 140 P HA 0.012 nan 4.420 nan 0.000 0.245 140 P C 0.918 178.178 177.300 -0.066 0.000 1.212 140 P CA 0.668 63.692 63.100 -0.126 0.000 0.774 140 P CB 0.128 31.755 31.700 -0.122 0.000 0.999 141 R N -1.388 119.089 120.500 -0.038 0.000 2.342 141 R HA 0.161 4.501 4.340 0.001 0.000 0.204 141 R C 2.072 178.419 176.300 0.077 0.000 0.882 141 R CA -0.255 55.859 56.100 0.024 0.000 1.041 141 R CB -0.677 29.649 30.300 0.043 0.000 1.188 141 R HN 0.003 nan 8.270 nan 0.000 0.598 142 L N 0.728 122.012 121.223 0.103 0.000 2.051 142 L HA -0.169 4.171 4.340 0.001 0.000 0.214 142 L C 1.528 178.583 176.870 0.309 0.000 1.076 142 L CA 1.923 56.881 54.840 0.197 0.000 0.758 142 L CB -0.395 41.806 42.059 0.238 0.000 0.890 142 L HN 0.031 nan 8.230 nan 0.000 0.433 143 F N -0.241 119.695 119.950 -0.023 0.000 2.407 143 F HA -0.099 4.428 4.527 0.001 0.000 0.299 143 F C 2.312 178.102 175.800 -0.017 0.000 1.097 143 F CA 0.738 58.726 58.000 -0.019 0.000 1.422 143 F CB -0.932 38.055 39.000 -0.021 0.000 1.067 143 F HN 0.217 nan 8.300 nan 0.000 0.539 144 D N -0.099 120.391 120.400 0.150 0.000 2.310 144 D HA -0.094 4.546 4.640 0.001 0.000 0.212 144 D C 1.905 178.224 176.300 0.033 0.000 0.965 144 D CA 0.725 54.767 54.000 0.071 0.000 0.879 144 D CB 0.095 40.925 40.800 0.050 0.000 0.921 144 D HN 0.164 nan 8.370 nan 0.000 0.510 145 K N -0.080 120.339 120.400 0.030 0.000 2.361 145 K HA 0.193 4.514 4.320 0.001 0.000 0.194 145 K C 0.983 177.561 176.600 -0.037 0.000 1.032 145 K CA -0.047 56.239 56.287 -0.001 0.000 1.048 145 K CB 0.831 33.334 32.500 0.006 0.000 0.842 145 K HN 0.184 nan 8.250 nan 0.000 0.526 146 L N 0.834 122.013 121.223 -0.074 0.000 2.400 146 L HA 0.298 4.639 4.340 0.001 0.000 0.264 146 L C 0.406 177.200 176.870 -0.127 0.000 1.061 146 L CA -0.880 53.870 54.840 -0.151 0.000 0.799 146 L CB 0.818 42.674 42.059 -0.339 0.000 1.240 146 L HN -0.188 nan 8.230 nan 0.000 0.461 147 K N 0.000 120.322 120.400 -0.130 0.000 0.000 147 K HA 0.000 4.321 4.320 0.001 0.000 0.000 147 K CA 0.000 56.232 56.287 -0.092 0.000 0.000 147 K CB 0.000 32.460 32.500 -0.067 0.000 0.000 147 K HN 0.000 nan 8.250 nan 0.000 0.000