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 3htu_1_C DATA FIRST_RESID 102 DATA SEQUENCE RRPEEWGKLI YQWVSRSGQN NSVFTLYELT NGEDTEDEEF HGLDEATLLR DATA SEQUENCE ALQALQQEHK AEIITVSDGR GVKFF 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 102 R HA 0.000 nan 4.340 nan 0.000 0.000 102 R C 0.000 176.211 176.300 -0.148 0.000 0.000 102 R CA 0.000 55.918 56.100 -0.304 0.000 0.000 102 R CB 0.000 29.943 30.300 -0.595 0.000 0.000 103 R N 0.358 120.793 120.500 -0.108 0.000 2.637 103 R HA 0.266 4.606 4.340 0.000 0.000 0.269 103 R C -1.825 174.535 176.300 0.099 0.000 1.089 103 R CA -1.335 54.776 56.100 0.017 0.000 1.177 103 R CB 0.035 30.335 30.300 0.001 0.000 1.091 103 R HN 0.339 nan 8.270 nan 0.000 0.540 104 P HA -0.212 nan 4.420 nan 0.000 0.216 104 P C 0.376 177.782 177.300 0.176 0.000 1.150 104 P CA 1.291 64.533 63.100 0.237 0.000 0.837 104 P CB 0.175 31.956 31.700 0.133 0.000 0.786 105 E N -0.062 120.190 120.200 0.087 0.000 2.085 105 E HA -0.220 4.130 4.350 0.000 0.000 0.194 105 E C 1.829 178.460 176.600 0.051 0.000 0.994 105 E CA 1.111 57.542 56.400 0.052 0.000 0.801 105 E CB -0.887 28.824 29.700 0.018 0.000 0.743 105 E HN 0.351 nan 8.360 nan 0.000 0.453 106 E N 0.057 120.261 120.200 0.006 0.000 2.112 106 E HA -0.073 4.277 4.350 0.000 0.000 0.190 106 E C 1.914 178.520 176.600 0.011 0.000 0.979 106 E CA 0.289 56.660 56.400 -0.048 0.000 0.814 106 E CB -0.264 29.334 29.700 -0.170 0.000 0.762 106 E HN 0.387 nan 8.360 nan 0.000 0.460 107 W N 0.845 122.171 121.300 0.042 0.000 2.318 107 W HA -0.190 4.470 4.660 0.000 0.000 0.313 107 W C 2.357 178.883 176.519 0.011 0.000 1.221 107 W CA 1.105 58.478 57.345 0.047 0.000 1.266 107 W CB -0.528 28.948 29.460 0.025 0.000 1.150 107 W HN 0.191 nan 8.180 nan 0.000 0.496 108 G N -0.007 108.944 108.800 0.253 0.000 2.418 108 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 108 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 108 G C 1.326 176.315 174.900 0.148 0.000 1.158 108 G CA 1.455 46.644 45.100 0.147 0.000 0.771 108 G HN 0.082 nan 8.290 nan 0.000 0.545 109 K N 0.126 120.608 120.400 0.136 0.000 2.097 109 K HA 0.084 4.404 4.320 0.000 0.000 0.206 109 K C 2.372 179.082 176.600 0.184 0.000 1.049 109 K CA 0.676 57.046 56.287 0.138 0.000 0.933 109 K CB -0.448 32.103 32.500 0.084 0.000 0.717 109 K HN 0.265 nan 8.250 nan 0.000 0.442 110 L N 0.184 121.533 121.223 0.210 0.000 2.005 110 L HA -0.110 4.230 4.340 0.000 0.000 0.207 110 L C 2.275 179.367 176.870 0.370 0.000 1.072 110 L CA 1.560 56.588 54.840 0.313 0.000 0.744 110 L CB -0.573 41.747 42.059 0.435 0.000 0.895 110 L HN 0.222 nan 8.230 nan 0.000 0.433 111 I N -1.283 119.329 120.570 0.070 0.000 2.163 111 I HA -0.387 3.783 4.170 0.000 0.000 0.243 111 I C 2.554 178.614 176.117 -0.096 0.000 1.085 111 I CA 1.550 62.611 61.300 -0.399 0.000 1.347 111 I CB -0.492 37.116 38.000 -0.654 0.000 1.044 111 I HN 0.156 nan 8.210 nan 0.000 0.408 112 Y N 1.477 121.707 120.300 -0.117 0.000 2.145 112 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 112 Y C 2.707 178.573 175.900 -0.057 0.000 1.145 112 Y CA 1.705 59.722 58.100 -0.139 0.000 1.148 112 Y CB -0.403 38.052 38.460 -0.009 0.000 0.981 112 Y HN 0.144 nan 8.280 nan 0.000 0.507 113 Q N -1.332 118.532 119.800 0.106 0.000 2.133 113 Q HA -0.313 4.027 4.340 0.000 0.000 0.208 113 Q C 2.026 178.037 176.000 0.019 0.000 0.991 113 Q CA 2.329 58.169 55.803 0.062 0.000 0.867 113 Q CB -0.673 28.153 28.738 0.147 0.000 0.911 113 Q HN 0.727 nan 8.270 nan 0.000 0.417 114 W N -0.097 121.182 121.300 -0.036 0.000 2.379 114 W HA -0.182 4.478 4.660 -0.000 0.000 0.307 114 W C 1.856 178.264 176.519 -0.184 0.000 1.200 114 W CA 1.315 58.644 57.345 -0.028 0.000 1.297 114 W CB -0.421 29.156 29.460 0.195 0.000 1.140 114 W HN -0.135 nan 8.180 nan 0.000 0.507 115 V N 0.645 120.358 119.914 -0.334 0.000 2.220 115 V HA -0.389 3.731 4.120 0.000 0.000 0.246 115 V C 2.436 178.128 176.094 -0.669 0.000 1.049 115 V CA 2.364 64.236 62.300 -0.712 0.000 1.003 115 V CB -1.552 29.659 31.823 -1.020 0.000 0.634 115 V HN 0.203 nan 8.190 nan 0.000 0.444 116 S N -0.024 115.255 115.700 -0.702 0.000 2.392 116 S HA -0.333 4.137 4.470 0.000 0.000 0.225 116 S C 2.097 176.484 174.600 -0.355 0.000 1.041 116 S CA 2.425 60.303 58.200 -0.537 0.000 1.100 116 S CB -0.601 62.269 63.200 -0.549 0.000 1.029 116 S HN 0.677 nan 8.310 nan 0.000 0.424 117 R N 1.340 121.659 120.500 -0.302 0.000 2.127 117 R HA -0.095 4.245 4.340 0.000 0.000 0.238 117 R C 2.061 178.183 176.300 -0.297 0.000 1.134 117 R CA 1.884 57.847 56.100 -0.227 0.000 0.975 117 R CB -0.529 29.686 30.300 -0.142 0.000 0.865 117 R HN 0.507 nan 8.270 nan 0.000 0.447 118 S N -0.570 114.827 115.700 -0.505 0.000 2.562 118 S HA 0.105 4.575 4.470 0.000 0.000 0.221 118 S C 1.139 175.514 174.600 -0.375 0.000 0.975 118 S CA 0.315 58.181 58.200 -0.556 0.000 0.918 118 S CB 0.014 62.540 63.200 -1.122 0.000 0.772 118 S HN 0.676 nan 8.310 nan 0.000 0.531 119 G N 1.113 109.723 108.800 -0.317 0.000 2.333 119 G HA2 -0.238 3.722 3.960 0.000 0.000 0.296 119 G HA3 -0.238 3.722 3.960 0.000 0.000 0.296 119 G C 0.060 174.862 174.900 -0.164 0.000 1.059 119 G CA 0.380 45.360 45.100 -0.201 0.000 1.050 119 G HN 0.614 nan 8.290 nan 0.000 0.508 120 Q N -0.525 119.162 119.800 -0.189 0.000 2.135 120 Q HA 0.085 4.425 4.340 0.000 0.000 0.222 120 Q C 1.019 177.071 176.000 0.086 0.000 0.808 120 Q CA -0.470 55.311 55.803 -0.036 0.000 1.049 120 Q CB 0.408 29.170 28.738 0.040 0.000 1.168 120 Q HN 0.792 nan 8.270 nan 0.000 0.483 121 N N 0.933 119.634 118.700 0.001 0.000 2.307 121 N HA -0.037 4.703 4.740 0.000 0.000 0.230 121 N C 0.174 175.731 175.510 0.077 0.000 1.297 121 N CA 0.340 53.443 53.050 0.089 0.000 0.884 121 N CB 0.323 38.853 38.487 0.071 0.000 1.115 121 N HN 0.017 nan 8.380 nan 0.000 0.436 122 N N -2.334 116.390 118.700 0.040 0.000 2.924 122 N HA -0.192 4.548 4.740 0.000 0.000 0.210 122 N C -0.526 174.972 175.510 -0.019 0.000 0.902 122 N CA 1.389 54.437 53.050 -0.004 0.000 1.061 122 N CB -1.123 37.380 38.487 0.027 0.000 0.985 122 N HN 0.602 nan 8.380 nan 0.000 0.600 123 S N 0.013 115.735 115.700 0.036 0.000 2.586 123 S HA 0.590 5.060 4.470 0.000 0.000 0.274 123 S C 0.076 174.642 174.600 -0.057 0.000 1.281 123 S CA -0.560 57.604 58.200 -0.060 0.000 1.035 123 S CB 1.083 64.199 63.200 -0.140 0.000 0.962 123 S HN 0.100 nan 8.310 nan 0.000 0.512 124 V N 5.064 124.869 119.914 -0.182 0.000 2.439 124 V HA 0.483 4.603 4.120 0.000 0.000 0.282 124 V C -0.781 175.177 176.094 -0.226 0.000 1.039 124 V CA -0.362 61.877 62.300 -0.100 0.000 0.913 124 V CB 0.600 32.378 31.823 -0.074 0.000 0.983 124 V HN 0.743 nan 8.190 nan 0.000 0.460 125 F N 2.021 122.014 119.950 0.072 0.000 2.492 125 F HA 0.559 5.086 4.527 0.000 0.000 0.327 125 F C 0.913 176.757 175.800 0.075 0.000 1.079 125 F CA -0.623 57.452 58.000 0.126 0.000 0.967 125 F CB 2.010 41.158 39.000 0.247 0.000 1.169 125 F HN 0.565 nan 8.300 nan 0.000 0.472 126 T N -0.005 114.706 114.554 0.261 0.000 2.868 126 T HA 0.316 4.666 4.350 0.000 0.000 0.292 126 T C 1.272 176.097 174.700 0.209 0.000 1.028 126 T CA -0.711 61.505 62.100 0.193 0.000 1.059 126 T CB 0.742 69.719 68.868 0.182 0.000 0.991 126 T HN 0.572 nan 8.240 nan 0.000 0.531 127 L N 0.174 121.480 121.223 0.139 0.000 2.046 127 L HA -0.047 4.293 4.340 0.000 0.000 0.208 127 L C 2.484 179.419 176.870 0.109 0.000 1.077 127 L CA 1.607 56.503 54.840 0.095 0.000 0.747 127 L CB -0.840 41.252 42.059 0.053 0.000 0.896 127 L HN 0.773 nan 8.230 nan 0.000 0.432 128 Y N 1.731 122.048 120.300 0.027 0.000 2.114 128 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 128 Y C 2.672 178.595 175.900 0.039 0.000 1.165 128 Y CA 2.254 60.363 58.100 0.016 0.000 1.148 128 Y CB -0.159 38.310 38.460 0.016 0.000 0.972 128 Y HN 0.391 nan 8.280 nan 0.000 0.504 129 E N -0.366 119.946 120.200 0.187 0.000 2.208 129 E HA -0.155 4.195 4.350 0.000 0.000 0.193 129 E C 1.971 178.618 176.600 0.079 0.000 0.988 129 E CA 1.229 57.712 56.400 0.138 0.000 0.828 129 E CB -0.656 29.212 29.700 0.280 0.000 0.763 129 E HN 0.559 nan 8.360 nan 0.000 0.478 130 L N 1.462 122.733 121.223 0.079 0.000 2.083 130 L HA -0.114 4.226 4.340 0.000 0.000 0.209 130 L C 2.536 179.390 176.870 -0.026 0.000 1.083 130 L CA 1.885 56.718 54.840 -0.010 0.000 0.752 130 L CB -0.365 41.653 42.059 -0.068 0.000 0.899 130 L HN 0.420 nan 8.230 nan 0.000 0.433 131 T N -6.142 108.334 114.554 -0.131 0.000 3.001 131 T HA 0.121 4.471 4.350 0.000 0.000 0.251 131 T C 1.027 175.451 174.700 -0.461 0.000 1.040 131 T CA 0.165 62.120 62.100 -0.240 0.000 0.985 131 T CB 0.038 68.752 68.868 -0.257 0.000 1.011 131 T HN 0.186 nan 8.240 nan 0.000 0.509 132 N N 0.389 118.816 118.700 -0.456 0.000 2.143 132 N HA 0.357 5.097 4.740 0.000 0.000 0.229 132 N C 0.536 175.892 175.510 -0.256 0.000 1.294 132 N CA -0.266 52.466 53.050 -0.530 0.000 0.883 132 N CB 1.153 38.994 38.487 -1.077 0.000 1.148 132 N HN 0.467 nan 8.380 nan 0.000 0.511 133 G N -0.116 108.623 108.800 -0.102 0.000 2.528 133 G HA2 0.077 4.037 3.960 0.000 0.000 0.289 133 G HA3 0.077 4.037 3.960 0.000 0.000 0.289 133 G C 0.556 175.482 174.900 0.044 0.000 1.192 133 G CA -0.313 44.801 45.100 0.024 0.000 0.921 133 G HN 0.085 nan 8.290 nan 0.000 0.512 134 E N -0.231 120.001 120.200 0.054 0.000 2.038 134 E HA -0.182 4.168 4.350 0.000 0.000 0.195 134 E C 1.581 178.191 176.600 0.016 0.000 1.000 134 E CA 1.720 58.135 56.400 0.024 0.000 0.803 134 E CB -0.089 29.638 29.700 0.045 0.000 0.750 134 E HN 0.498 nan 8.360 nan 0.000 0.448 135 D N -0.683 119.770 120.400 0.089 0.000 2.228 135 D HA -0.132 4.508 4.640 0.000 0.000 0.203 135 D C 1.626 177.959 176.300 0.055 0.000 0.988 135 D CA 1.467 55.571 54.000 0.174 0.000 0.864 135 D CB -0.153 40.865 40.800 0.363 0.000 0.928 135 D HN 0.130 nan 8.370 nan 0.000 0.469 136 T N -1.219 113.251 114.554 -0.141 0.000 3.044 136 T HA 0.023 4.373 4.350 0.000 0.000 0.250 136 T C 1.411 175.874 174.700 -0.395 0.000 1.081 136 T CA -0.000 61.844 62.100 -0.427 0.000 1.040 136 T CB 0.048 68.709 68.868 -0.345 0.000 0.962 136 T HN 0.077 nan 8.240 nan 0.000 0.506 137 E N 0.962 120.945 120.200 -0.363 0.000 2.172 137 E HA -0.263 4.087 4.350 0.000 0.000 0.213 137 E C 1.545 177.833 176.600 -0.519 0.000 1.051 137 E CA 1.814 57.825 56.400 -0.648 0.000 0.860 137 E CB -0.105 29.355 29.700 -0.400 0.000 0.755 137 E HN 0.397 nan 8.360 nan 0.000 0.462 138 D N 0.173 120.379 120.400 -0.323 0.000 2.317 138 D HA -0.054 4.586 4.640 0.000 0.000 0.211 138 D C 0.432 176.573 176.300 -0.266 0.000 0.966 138 D CA 0.381 54.242 54.000 -0.230 0.000 0.876 138 D CB 0.176 40.901 40.800 -0.125 0.000 0.927 138 D HN 0.015 nan 8.370 nan 0.000 0.519 139 E N -0.045 119.895 120.200 -0.434 0.000 2.349 139 E HA 0.104 4.454 4.350 0.000 0.000 0.262 139 E C 1.020 177.315 176.600 -0.508 0.000 1.088 139 E CA -0.094 55.948 56.400 -0.597 0.000 0.899 139 E CB 0.802 29.770 29.700 -1.220 0.000 1.044 139 E HN 0.003 nan 8.360 nan 0.000 0.420 140 E N 1.690 121.680 120.200 -0.350 0.000 2.153 140 E HA -0.168 4.182 4.350 0.000 0.000 0.194 140 E C 1.320 178.003 176.600 0.138 0.000 0.988 140 E CA 1.015 57.410 56.400 -0.009 0.000 0.811 140 E CB -0.313 29.484 29.700 0.162 0.000 0.746 140 E HN 0.615 nan 8.360 nan 0.000 0.466 141 F N -0.479 119.570 119.950 0.165 0.000 2.811 141 F HA 0.151 4.678 4.527 -0.000 0.000 0.301 141 F C 1.030 176.700 175.800 -0.217 0.000 1.151 141 F CA -0.098 57.824 58.000 -0.130 0.000 1.412 141 F CB -0.865 38.054 39.000 -0.135 0.000 1.113 141 F HN -0.103 nan 8.300 nan 0.000 0.579 142 H N 1.681 120.554 119.070 -0.329 0.000 3.001 142 H HA 0.254 4.810 4.556 -0.000 0.000 0.334 142 H C 1.456 176.685 175.328 -0.166 0.000 1.034 142 H CA 1.192 57.095 56.048 -0.241 0.000 1.420 142 H CB 0.761 30.355 29.762 -0.280 0.000 1.405 142 H HN 0.575 nan 8.280 nan 0.000 0.593 143 G N 4.361 112.768 108.800 -0.656 0.000 2.184 143 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 143 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 143 G C 0.556 175.283 174.900 -0.289 0.000 0.975 143 G CA 0.300 45.144 45.100 -0.426 0.000 0.642 143 G HN 0.640 nan 8.290 nan 0.000 0.536 144 L N 2.168 123.199 121.223 -0.321 0.000 2.485 144 L HA 0.243 4.583 4.340 0.000 0.000 0.275 144 L C 0.883 177.588 176.870 -0.275 0.000 1.207 144 L CA -0.131 54.481 54.840 -0.380 0.000 0.855 144 L CB 0.324 42.034 42.059 -0.583 0.000 1.114 144 L HN 0.475 nan 8.230 nan 0.000 0.485 145 D N 3.428 123.693 120.400 -0.226 0.000 2.399 145 D HA -0.118 4.522 4.640 0.000 0.000 0.241 145 D C 0.509 176.722 176.300 -0.144 0.000 1.133 145 D CA -0.232 53.678 54.000 -0.149 0.000 0.890 145 D CB 1.017 41.756 40.800 -0.101 0.000 1.201 145 D HN 0.655 nan 8.370 nan 0.000 0.432 146 E N 1.285 121.429 120.200 -0.094 0.000 2.118 146 E HA -0.224 4.127 4.350 0.000 0.000 0.195 146 E C 1.912 178.473 176.600 -0.064 0.000 0.992 146 E CA 1.222 57.580 56.400 -0.070 0.000 0.804 146 E CB -0.097 29.585 29.700 -0.030 0.000 0.741 146 E HN 0.635 nan 8.360 nan 0.000 0.458 147 A N 0.219 123.007 122.820 -0.054 0.000 1.902 147 A HA -0.156 4.164 4.320 0.000 0.000 0.217 147 A C 2.365 179.923 177.584 -0.045 0.000 1.181 147 A CA 2.007 54.021 52.037 -0.038 0.000 0.623 147 A CB -0.838 18.147 19.000 -0.024 0.000 0.818 147 A HN 0.321 nan 8.150 nan 0.000 0.443 148 T N 0.064 114.575 114.554 -0.071 0.000 2.857 148 T HA -0.089 4.261 4.350 0.000 0.000 0.266 148 T C 1.821 176.450 174.700 -0.118 0.000 1.048 148 T CA 1.280 63.333 62.100 -0.078 0.000 1.139 148 T CB -0.362 68.437 68.868 -0.115 0.000 0.874 148 T HN 0.299 nan 8.240 nan 0.000 0.455 149 L N 1.086 122.207 121.223 -0.171 0.000 2.013 149 L HA -0.060 4.280 4.340 0.000 0.000 0.212 149 L C 2.046 178.869 176.870 -0.078 0.000 1.073 149 L CA 1.620 56.365 54.840 -0.158 0.000 0.753 149 L CB -0.791 41.174 42.059 -0.156 0.000 0.890 149 L HN 0.137 nan 8.230 nan 0.000 0.432 150 L N -0.617 120.573 121.223 -0.055 0.000 2.156 150 L HA -0.078 4.262 4.340 0.000 0.000 0.208 150 L C 2.694 179.555 176.870 -0.016 0.000 1.095 150 L CA 1.400 56.222 54.840 -0.031 0.000 0.770 150 L CB -1.061 40.983 42.059 -0.025 0.000 0.914 150 L HN 0.316 nan 8.230 nan 0.000 0.439 151 R N -0.781 119.714 120.500 -0.008 0.000 2.075 151 R HA -0.016 4.324 4.340 0.000 0.000 0.232 151 R C 2.099 178.417 176.300 0.029 0.000 1.126 151 R CA 1.271 57.379 56.100 0.014 0.000 0.963 151 R CB -0.676 29.641 30.300 0.027 0.000 0.858 151 R HN 0.348 nan 8.270 nan 0.000 0.435 152 A N 1.225 124.068 122.820 0.038 0.000 1.933 152 A HA -0.080 4.240 4.320 0.000 0.000 0.218 152 A C 2.284 179.898 177.584 0.050 0.000 1.175 152 A CA 1.060 53.140 52.037 0.072 0.000 0.628 152 A CB -0.437 18.618 19.000 0.093 0.000 0.814 152 A HN 0.170 nan 8.150 nan 0.000 0.444 153 L N -0.855 120.381 121.223 0.022 0.000 2.240 153 L HA -0.096 4.244 4.340 0.000 0.000 0.211 153 L C 2.664 179.534 176.870 0.001 0.000 1.106 153 L CA 1.295 56.148 54.840 0.021 0.000 0.793 153 L CB -0.281 41.764 42.059 -0.023 0.000 0.927 153 L HN 0.628 nan 8.230 nan 0.000 0.446 154 Q N 0.310 120.108 119.800 -0.004 0.000 2.444 154 Q HA -0.012 4.328 4.340 0.000 0.000 0.206 154 Q C 1.690 177.680 176.000 -0.017 0.000 0.948 154 Q CA 0.771 56.566 55.803 -0.012 0.000 0.946 154 Q CB 0.355 29.087 28.738 -0.010 0.000 1.027 154 Q HN 0.447 nan 8.270 nan 0.000 0.513 155 A N 0.245 123.061 122.820 -0.007 0.000 2.014 155 A HA 0.142 4.462 4.320 0.000 0.000 0.210 155 A C 1.827 179.389 177.584 -0.036 0.000 1.188 155 A CA -0.070 51.956 52.037 -0.018 0.000 0.731 155 A CB -0.136 18.867 19.000 0.005 0.000 0.858 155 A HN 0.392 nan 8.150 nan 0.000 0.464 156 L N -0.472 120.745 121.223 -0.011 0.000 2.093 156 L HA -0.216 4.124 4.340 0.000 0.000 0.208 156 L C 2.782 179.628 176.870 -0.040 0.000 1.085 156 L CA 1.727 56.554 54.840 -0.021 0.000 0.755 156 L CB -0.333 41.770 42.059 0.074 0.000 0.904 156 L HN 0.591 nan 8.230 nan 0.000 0.435 157 Q N -0.065 119.720 119.800 -0.026 0.000 2.181 157 Q HA -0.274 4.066 4.340 0.000 0.000 0.205 157 Q C 2.129 178.036 176.000 -0.155 0.000 0.980 157 Q CA 1.659 57.442 55.803 -0.034 0.000 0.862 157 Q CB 0.067 28.794 28.738 -0.018 0.000 0.905 157 Q HN 0.523 nan 8.270 nan 0.000 0.429 158 Q N -0.157 119.535 119.800 -0.181 0.000 2.187 158 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 158 Q C 0.958 176.691 176.000 -0.445 0.000 0.957 158 Q CA 1.150 56.775 55.803 -0.298 0.000 0.857 158 Q CB 0.281 28.920 28.738 -0.165 0.000 0.929 158 Q HN 0.489 nan 8.270 nan 0.000 0.453 159 E N 0.204 120.243 120.200 -0.268 0.000 2.485 159 E HA -0.066 4.284 4.350 0.000 0.000 0.194 159 E C -0.599 175.925 176.600 -0.127 0.000 1.098 159 E CA -0.045 56.238 56.400 -0.195 0.000 0.878 159 E CB 0.028 29.647 29.700 -0.135 0.000 0.939 159 E HN 0.325 nan 8.360 nan 0.000 0.503 160 H N -0.816 118.229 119.070 -0.041 0.000 2.822 160 H HA -0.186 4.370 4.556 0.000 0.000 0.295 160 H C 0.734 176.075 175.328 0.020 0.000 1.151 160 H CA 1.084 57.103 56.048 -0.048 0.000 1.151 160 H CB -1.410 28.299 29.762 -0.087 0.000 1.343 160 H HN 0.288 nan 8.280 nan 0.000 0.382 161 K N -0.252 120.198 120.400 0.083 0.000 2.379 161 K HA 0.459 4.779 4.320 0.000 0.000 0.194 161 K C 0.866 177.701 176.600 0.391 0.000 1.031 161 K CA 0.758 57.108 56.287 0.106 0.000 1.037 161 K CB 0.950 33.175 32.500 -0.459 0.000 0.824 161 K HN 0.333 nan 8.250 nan 0.000 0.516 162 A N 1.060 124.079 122.820 0.331 0.000 2.606 162 A HA 0.491 4.811 4.320 0.000 0.000 0.293 162 A C -1.745 175.999 177.584 0.266 0.000 1.082 162 A CA -0.649 51.510 52.037 0.204 0.000 0.685 162 A CB 1.600 20.559 19.000 -0.068 0.000 1.284 162 A HN 0.068 nan 8.150 nan 0.000 0.408 163 E N 1.342 121.650 120.200 0.180 0.000 2.263 163 E HA 0.481 4.831 4.350 0.000 0.000 0.268 163 E C -1.227 175.375 176.600 0.004 0.000 0.884 163 E CA -0.685 55.805 56.400 0.149 0.000 0.766 163 E CB 1.022 30.903 29.700 0.302 0.000 1.196 163 E HN 0.544 nan 8.360 nan 0.000 0.416 164 I N 5.502 126.067 120.570 -0.009 0.000 2.496 164 I HA 0.229 4.399 4.170 0.000 0.000 0.285 164 I C 0.280 176.395 176.117 -0.004 0.000 1.080 164 I CA -0.100 61.184 61.300 -0.028 0.000 1.404 164 I CB 0.267 38.254 38.000 -0.022 0.000 1.403 164 I HN 0.548 nan 8.210 nan 0.000 0.539 165 I N 5.374 125.939 120.570 -0.008 0.000 2.433 165 I HA 0.294 4.464 4.170 0.000 0.000 0.292 165 I C 0.238 176.357 176.117 0.004 0.000 1.001 165 I CA -0.531 60.772 61.300 0.004 0.000 1.119 165 I CB 2.149 40.152 38.000 0.004 0.000 1.289 165 I HN 0.581 nan 8.210 nan 0.000 0.438 166 T N 4.088 118.646 114.554 0.007 0.000 2.807 166 T HA 0.769 5.119 4.350 0.000 0.000 0.279 166 T C -0.395 174.308 174.700 0.006 0.000 0.993 166 T CA -0.620 61.484 62.100 0.005 0.000 0.970 166 T CB 1.505 70.375 68.868 0.004 0.000 0.950 166 T HN 0.450 nan 8.240 nan 0.000 0.441 167 V N 0.886 120.803 119.914 0.004 0.000 3.158 167 V HA 0.677 4.797 4.120 0.000 0.000 0.315 167 V C 1.553 177.647 176.094 0.000 0.000 1.148 167 V CA -0.309 61.993 62.300 0.003 0.000 1.042 167 V CB 1.031 32.856 31.823 0.003 0.000 1.101 167 V HN 1.032 nan 8.190 nan 0.000 0.448 168 S N -0.559 115.140 115.700 -0.002 0.000 2.380 168 S HA -0.232 4.238 4.470 0.000 0.000 0.229 168 S C 0.937 175.533 174.600 -0.006 0.000 1.043 168 S CA 2.098 60.296 58.200 -0.004 0.000 1.038 168 S CB -0.607 62.590 63.200 -0.004 0.000 0.872 168 S HN 0.890 nan 8.310 nan 0.000 0.456 169 D N 1.367 121.763 120.400 -0.008 0.000 2.424 169 D HA 0.474 5.114 4.640 0.000 0.000 0.220 169 D C 0.779 177.071 176.300 -0.013 0.000 1.150 169 D CA 0.622 54.614 54.000 -0.013 0.000 0.831 169 D CB 0.843 41.633 40.800 -0.017 0.000 0.981 169 D HN 0.595 nan 8.370 nan 0.000 0.500 170 G N 0.200 108.997 108.800 -0.005 0.000 2.345 170 G HA2 0.187 4.147 3.960 0.000 0.000 0.285 170 G HA3 0.187 4.147 3.960 0.000 0.000 0.285 170 G C -1.321 173.584 174.900 0.008 0.000 1.297 170 G CA -1.004 44.096 45.100 0.001 0.000 0.875 170 G HN 0.013 nan 8.290 nan 0.000 0.506 171 R N -0.986 119.525 120.500 0.017 0.000 2.892 171 R HA 0.824 5.165 4.340 0.000 0.000 0.265 171 R C 0.175 176.494 176.300 0.032 0.000 1.025 171 R CA -0.191 55.920 56.100 0.018 0.000 0.982 171 R CB 2.097 32.404 30.300 0.011 0.000 1.185 171 R HN 1.254 nan 8.270 nan 0.000 0.484 172 G N -0.409 108.405 108.800 0.024 0.000 2.650 172 G HA2 0.520 4.480 3.960 0.000 0.000 0.310 172 G HA3 0.520 4.480 3.960 0.000 0.000 0.310 172 G C -1.874 173.021 174.900 -0.008 0.000 1.270 172 G CA -0.338 44.785 45.100 0.040 0.000 0.810 172 G HN 0.457 nan 8.290 nan 0.000 0.493 173 V N -0.504 119.394 119.914 -0.026 0.000 2.950 173 V HA 0.725 4.845 4.120 0.000 0.000 0.295 173 V C -1.587 174.375 176.094 -0.221 0.000 1.297 173 V CA -0.844 61.348 62.300 -0.181 0.000 0.962 173 V CB 2.014 33.632 31.823 -0.342 0.000 1.081 173 V HN 0.973 nan 8.190 nan 0.000 0.432 174 K N 4.997 125.207 120.400 -0.316 0.000 2.206 174 K HA 0.694 5.014 4.320 0.000 0.000 0.264 174 K C -1.495 174.683 176.600 -0.703 0.000 0.967 174 K CA -0.464 55.591 56.287 -0.387 0.000 0.844 174 K CB 1.245 33.528 32.500 -0.362 0.000 1.099 174 K HN 0.537 nan 8.250 nan 0.000 0.441 175 F N 3.458 123.241 119.950 -0.279 0.000 2.432 175 F HA 0.487 5.014 4.527 -0.000 0.000 0.329 175 F C -0.067 175.459 175.800 -0.457 0.000 1.076 175 F CA -0.507 57.377 58.000 -0.192 0.000 1.018 175 F CB 0.847 39.904 39.000 0.093 0.000 1.201 175 F HN 0.374 nan 8.300 nan 0.000 0.489 176 F N 0.000 120.203 119.950 0.421 0.000 2.286 176 F HA 0.000 4.527 4.527 0.000 0.000 0.279 176 F CA 0.000 58.170 58.000 0.284 0.000 1.383 176 F CB 0.000 39.111 39.000 0.185 0.000 1.145 176 F HN 0.000 nan 8.300 nan 0.000 0.574