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 3nik_1_D DATA FIRST_RESID 113 DATA SEQUENCE GSVHKHTGRN CGRKFKIGEP LYRCHECGCD DTCVLCIHCF NPKDHVNHHV DATA SEQUENCE CTDICTEFTS GICDCGDEEA WNSPLHCKAE EQ 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 113 G C 0.000 174.947 174.900 0.079 0.000 0.946 113 G CA 0.000 45.247 45.100 0.245 0.000 0.502 114 S N 0.561 116.257 115.700 -0.006 0.000 2.372 114 S HA -0.197 4.274 4.470 0.001 0.000 0.227 114 S C 2.588 177.128 174.600 -0.101 0.000 1.044 114 S CA 1.867 60.041 58.200 -0.044 0.000 1.050 114 S CB -0.151 63.022 63.200 -0.045 0.000 0.901 114 S HN 0.896 nan 8.310 nan 0.000 0.447 115 V N 1.212 120.987 119.914 -0.232 0.000 2.594 115 V HA -0.171 3.950 4.120 0.001 0.000 0.253 115 V C 1.454 177.373 176.094 -0.292 0.000 1.069 115 V CA 1.918 64.033 62.300 -0.308 0.000 1.082 115 V CB -0.562 31.003 31.823 -0.430 0.000 0.680 115 V HN 0.620 nan 8.190 nan 0.000 0.469 116 H N -0.865 118.173 119.070 -0.053 0.000 2.548 116 H HA 0.196 4.753 4.556 0.001 0.000 0.265 116 H C 1.196 176.569 175.328 0.076 0.000 0.969 116 H CA -0.066 55.965 56.048 -0.028 0.000 1.155 116 H CB 0.117 29.831 29.762 -0.080 0.000 1.394 116 H HN 0.295 nan 8.280 nan 0.000 0.570 117 K N 1.753 122.216 120.400 0.105 0.000 2.447 117 K HA -0.054 4.267 4.320 0.001 0.000 0.281 117 K C -0.279 176.364 176.600 0.072 0.000 1.031 117 K CA 0.023 56.336 56.287 0.042 0.000 1.019 117 K CB 0.181 32.676 32.500 -0.008 0.000 0.918 117 K HN 0.535 nan 8.250 nan 0.000 0.476 118 H N 0.050 119.140 119.070 0.033 0.000 2.651 118 H HA 0.222 4.779 4.556 0.001 0.000 0.241 118 H C -0.827 174.516 175.328 0.025 0.000 1.225 118 H CA -0.747 55.318 56.048 0.028 0.000 0.942 118 H CB -0.066 29.719 29.762 0.038 0.000 1.996 118 H HN 0.293 nan 8.280 nan 0.000 0.600 119 T N 1.063 115.549 114.554 -0.113 0.000 2.891 119 T HA 0.282 4.632 4.350 0.001 0.000 0.296 119 T C 1.556 176.260 174.700 0.006 0.000 1.025 119 T CA 1.533 63.584 62.100 -0.083 0.000 1.149 119 T CB 0.354 69.186 68.868 -0.061 0.000 1.007 119 T HN 1.030 nan 8.240 nan 0.000 0.528 120 G N 2.751 111.564 108.800 0.021 0.000 2.176 120 G HA2 -0.243 3.718 3.960 0.001 0.000 0.253 120 G HA3 -0.243 3.718 3.960 0.001 0.000 0.253 120 G C 0.093 175.039 174.900 0.076 0.000 0.979 120 G CA 0.355 45.481 45.100 0.043 0.000 0.641 120 G HN 1.061 nan 8.290 nan 0.000 0.530 121 R N -0.952 119.628 120.500 0.134 0.000 2.844 121 R HA 0.615 4.956 4.340 0.001 0.000 0.264 121 R C -0.253 176.197 176.300 0.249 0.000 1.077 121 R CA -0.522 55.669 56.100 0.151 0.000 0.953 121 R CB 0.065 30.431 30.300 0.110 0.000 1.272 121 R HN 0.245 nan 8.270 nan 0.000 0.447 122 N N -0.056 118.717 118.700 0.122 0.000 2.483 122 N HA 0.037 4.777 4.740 0.001 0.000 0.269 122 N C 0.436 175.779 175.510 -0.278 0.000 1.209 122 N CA -0.367 52.695 53.050 0.020 0.000 0.969 122 N CB 1.574 40.076 38.487 0.025 0.000 1.173 122 N HN 0.745 nan 8.380 nan 0.000 0.475 123 C N 0.885 119.812 119.300 -0.622 0.000 2.541 123 C HA 0.202 4.662 4.460 0.001 0.000 0.282 123 C C 1.893 176.725 174.990 -0.264 0.000 1.263 123 C CA 1.896 60.479 59.018 -0.726 0.000 1.709 123 C CB -1.869 25.521 27.740 -0.584 0.000 2.097 123 C HN 0.979 nan 8.230 nan 0.000 0.480 124 G N 0.785 109.491 108.800 -0.157 0.000 2.155 124 G HA2 -0.306 3.655 3.960 0.001 0.000 0.257 124 G HA3 -0.306 3.655 3.960 0.001 0.000 0.257 124 G C 0.374 175.200 174.900 -0.123 0.000 0.983 124 G CA 0.606 45.650 45.100 -0.093 0.000 0.676 124 G HN 1.004 nan 8.290 nan 0.000 0.528 125 R N 0.735 121.124 120.500 -0.185 0.000 2.502 125 R HA 0.285 4.626 4.340 0.001 0.000 0.292 125 R C 0.571 176.643 176.300 -0.381 0.000 0.998 125 R CA 0.151 56.104 56.100 -0.246 0.000 1.056 125 R CB 0.266 30.409 30.300 -0.262 0.000 0.939 125 R HN 0.288 nan 8.270 nan 0.000 0.411 126 K N 5.132 125.392 120.400 -0.233 0.000 2.312 126 K HA 0.095 4.416 4.320 0.001 0.000 0.287 126 K C -0.938 175.545 176.600 -0.194 0.000 1.062 126 K CA -0.404 55.782 56.287 -0.168 0.000 0.934 126 K CB 0.456 32.934 32.500 -0.036 0.000 1.027 126 K HN 0.346 nan 8.250 nan 0.000 0.478 127 F N 3.468 123.442 119.950 0.041 0.000 2.518 127 F HA 0.148 4.676 4.527 0.001 0.000 0.359 127 F C 0.989 176.804 175.800 0.024 0.000 1.118 127 F CA 0.066 58.087 58.000 0.035 0.000 1.287 127 F CB 0.515 39.532 39.000 0.028 0.000 1.132 127 F HN 0.226 nan 8.300 nan 0.000 0.587 128 K N 3.037 123.554 120.400 0.196 0.000 2.221 128 K HA 0.479 4.800 4.320 0.001 0.000 0.243 128 K C -0.276 176.379 176.600 0.092 0.000 0.968 128 K CA -0.894 55.459 56.287 0.110 0.000 0.846 128 K CB 2.137 34.681 32.500 0.074 0.000 1.141 128 K HN 0.515 nan 8.250 nan 0.000 0.434 129 I N 1.229 121.825 120.570 0.044 0.000 2.826 129 I HA -0.173 3.998 4.170 0.001 0.000 0.295 129 I C 1.448 177.573 176.117 0.013 0.000 1.213 129 I CA 1.466 62.772 61.300 0.011 0.000 1.436 129 I CB -0.250 37.737 38.000 -0.022 0.000 1.348 129 I HN 1.012 nan 8.210 nan 0.000 0.570 130 G N 4.034 112.831 108.800 -0.003 0.000 2.241 130 G HA2 -0.229 3.731 3.960 0.001 0.000 0.244 130 G HA3 -0.229 3.731 3.960 0.001 0.000 0.244 130 G C 0.140 175.039 174.900 -0.000 0.000 0.998 130 G CA -0.318 44.776 45.100 -0.009 0.000 0.621 130 G HN 0.643 nan 8.290 nan 0.000 0.519 131 E N 2.324 122.547 120.200 0.037 0.000 2.366 131 E HA 0.421 4.771 4.350 0.001 0.000 0.266 131 E C -2.178 174.422 176.600 0.000 0.000 1.051 131 E CA -1.517 54.926 56.400 0.071 0.000 0.884 131 E CB 1.235 31.050 29.700 0.192 0.000 1.006 131 E HN 0.247 nan 8.360 nan 0.000 0.417 132 P HA 0.159 nan 4.420 nan 0.000 0.279 132 P C -1.117 176.034 177.300 -0.248 0.000 1.239 132 P CA -0.307 62.673 63.100 -0.200 0.000 0.789 132 P CB 0.712 32.259 31.700 -0.255 0.000 0.933 133 L N 3.760 124.701 121.223 -0.470 0.000 2.333 133 L HA 0.413 4.754 4.340 0.001 0.000 0.280 133 L C -0.149 176.492 176.870 -0.382 0.000 1.004 133 L CA -0.590 53.944 54.840 -0.511 0.000 0.820 133 L CB 0.890 42.510 42.059 -0.731 0.000 1.247 133 L HN 0.297 nan 8.230 nan 0.000 0.416 134 Y N 2.564 122.743 120.300 -0.201 0.000 2.320 134 Y HA 0.654 5.205 4.550 0.001 0.000 0.334 134 Y C 0.311 176.177 175.900 -0.056 0.000 1.055 134 Y CA -0.516 57.432 58.100 -0.252 0.000 1.143 134 Y CB 1.310 39.434 38.460 -0.560 0.000 1.193 134 Y HN 0.424 nan 8.280 nan 0.000 0.477 135 R N 1.783 122.328 120.500 0.076 0.000 2.686 135 R HA 0.612 4.953 4.340 0.001 0.000 0.286 135 R C -1.612 174.792 176.300 0.174 0.000 0.969 135 R CA -0.751 55.443 56.100 0.157 0.000 0.898 135 R CB 2.015 32.367 30.300 0.087 0.000 1.183 135 R HN 0.749 nan 8.270 nan 0.000 0.456 136 C N 2.622 122.064 119.300 0.237 0.000 2.345 136 C HA 0.291 4.752 4.460 0.001 0.000 0.323 136 C C 1.652 176.779 174.990 0.229 0.000 1.276 136 C CA -0.440 58.718 59.018 0.232 0.000 1.543 136 C CB 0.264 28.108 27.740 0.174 0.000 2.211 136 C HN 1.078 nan 8.230 nan 0.000 0.493 137 H N 2.561 121.716 119.070 0.141 0.000 2.290 137 H HA -0.100 4.457 4.556 0.001 0.000 0.298 137 H C 1.599 176.950 175.328 0.037 0.000 1.087 137 H CA 2.936 59.030 56.048 0.076 0.000 1.291 137 H CB 0.387 30.176 29.762 0.046 0.000 1.369 137 H HN 0.838 nan 8.280 nan 0.000 0.492 138 E N -0.791 119.364 120.200 -0.076 0.000 2.106 138 E HA -0.093 4.257 4.350 0.001 0.000 0.192 138 E C 2.469 178.990 176.600 -0.131 0.000 0.984 138 E CA 1.362 57.616 56.400 -0.243 0.000 0.806 138 E CB -0.276 29.100 29.700 -0.541 0.000 0.750 138 E HN 0.476 nan 8.360 nan 0.000 0.458 139 C N -0.010 119.320 119.300 0.049 0.000 2.507 139 C HA 0.251 4.712 4.460 0.001 0.000 0.280 139 C C 1.595 176.850 174.990 0.442 0.000 1.345 139 C CA 0.040 59.225 59.018 0.278 0.000 1.736 139 C CB -0.903 27.085 27.740 0.413 0.000 2.060 139 C HN 0.401 nan 8.230 nan 0.000 0.498 140 G N -0.208 108.810 108.800 0.363 0.000 2.299 140 G HA2 0.182 4.143 3.960 0.001 0.000 0.256 140 G HA3 0.182 4.143 3.960 0.001 0.000 0.256 140 G C 0.976 175.819 174.900 -0.095 0.000 1.259 140 G CA 0.207 45.348 45.100 0.069 0.000 0.943 140 G HN 0.563 nan 8.290 nan 0.000 0.479 141 C N 2.638 121.815 119.300 -0.205 0.000 2.391 141 C HA -0.027 4.433 4.460 0.001 0.000 0.276 141 C C 1.087 175.994 174.990 -0.139 0.000 1.217 141 C CA 1.696 60.620 59.018 -0.157 0.000 1.766 141 C CB -1.099 26.526 27.740 -0.193 0.000 2.046 141 C HN 0.897 nan 8.230 nan 0.000 0.475 142 D N -1.591 118.712 120.400 -0.161 0.000 2.812 142 D HA 0.268 4.909 4.640 0.001 0.000 0.318 142 D C -0.033 176.211 176.300 -0.093 0.000 1.234 142 D CA 0.118 54.053 54.000 -0.109 0.000 0.989 142 D CB 0.033 40.778 40.800 -0.091 0.000 1.442 142 D HN 0.216 nan 8.370 nan 0.000 0.537 143 D N -1.781 118.588 120.400 -0.052 0.000 2.363 143 D HA -0.039 4.601 4.640 0.001 0.000 0.226 143 D C 1.240 177.518 176.300 -0.037 0.000 1.020 143 D CA 0.816 54.802 54.000 -0.024 0.000 0.892 143 D CB -0.631 40.169 40.800 0.001 0.000 0.900 143 D HN 0.435 nan 8.370 nan 0.000 0.531 144 T N -3.228 111.286 114.554 -0.066 0.000 3.086 144 T HA 0.156 4.507 4.350 0.001 0.000 0.250 144 T C 0.677 175.327 174.700 -0.083 0.000 1.074 144 T CA -0.489 61.574 62.100 -0.061 0.000 0.988 144 T CB -0.833 68.001 68.868 -0.058 0.000 0.988 144 T HN 0.093 nan 8.240 nan 0.000 0.530 145 C N 3.409 122.614 119.300 -0.158 0.000 2.499 145 C HA 0.763 5.223 4.460 0.001 0.000 0.386 145 C C 0.543 175.525 174.990 -0.013 0.000 1.293 145 C CA -1.130 57.709 59.018 -0.298 0.000 1.884 145 C CB -0.497 26.763 27.740 -0.800 0.000 2.509 145 C HN 0.590 nan 8.230 nan 0.000 0.566 146 V N 3.009 123.042 119.914 0.198 0.000 3.078 146 V HA 0.804 4.925 4.120 0.001 0.000 0.311 146 V C -0.964 175.483 176.094 0.589 0.000 1.138 146 V CA -0.805 61.718 62.300 0.373 0.000 1.007 146 V CB 1.738 33.666 31.823 0.176 0.000 1.045 146 V HN 0.712 nan 8.190 nan 0.000 0.432 147 L N 2.940 124.475 121.223 0.519 0.000 2.362 147 L HA 0.733 5.074 4.340 0.001 0.000 0.271 147 L C 0.361 177.551 176.870 0.534 0.000 1.002 147 L CA -0.554 54.568 54.840 0.470 0.000 0.818 147 L CB 1.952 44.215 42.059 0.340 0.000 1.298 147 L HN 1.140 nan 8.230 nan 0.000 0.420 148 C N 0.497 120.073 119.300 0.460 0.000 2.403 148 C HA 0.371 4.832 4.460 0.001 0.000 0.361 148 C C 1.788 176.881 174.990 0.172 0.000 1.274 148 C CA -0.608 58.673 59.018 0.438 0.000 2.433 148 C CB 0.634 28.456 27.740 0.136 0.000 2.323 148 C HN 0.894 nan 8.230 nan 0.000 0.614 149 I N 1.029 121.624 120.570 0.041 0.000 2.454 149 I HA -0.137 4.033 4.170 0.001 0.000 0.254 149 I C 2.411 178.350 176.117 -0.296 0.000 1.156 149 I CA 1.714 62.912 61.300 -0.169 0.000 1.433 149 I CB -0.695 37.202 38.000 -0.170 0.000 1.082 149 I HN 0.719 nan 8.210 nan 0.000 0.432 150 H N -1.565 117.468 119.070 -0.062 0.000 2.529 150 H HA 0.074 4.630 4.556 0.001 0.000 0.277 150 H C 2.153 177.476 175.328 -0.008 0.000 0.999 150 H CA 1.240 57.210 56.048 -0.129 0.000 1.256 150 H CB -0.255 29.266 29.762 -0.401 0.000 1.402 150 H HN 0.395 nan 8.280 nan 0.000 0.566 151 C N -0.052 119.314 119.300 0.110 0.000 2.487 151 C HA 0.115 4.576 4.460 0.001 0.000 0.311 151 C C 1.297 176.314 174.990 0.045 0.000 1.367 151 C CA -0.712 58.377 59.018 0.119 0.000 1.865 151 C CB -0.671 27.172 27.740 0.171 0.000 2.277 151 C HN 0.329 nan 8.230 nan 0.000 0.521 152 F N 3.655 123.514 119.950 -0.150 0.000 2.593 152 F HA 0.139 4.667 4.527 0.001 0.000 0.393 152 F C 0.294 176.000 175.800 -0.157 0.000 1.037 152 F CA 0.491 58.349 58.000 -0.237 0.000 1.195 152 F CB 0.127 38.741 39.000 -0.642 0.000 1.034 152 F HN 0.218 nan 8.300 nan 0.000 0.552 153 N N 8.637 126.952 118.700 -0.641 0.000 2.558 153 N HA 0.329 5.070 4.740 0.001 0.000 0.242 153 N C -2.106 173.020 175.510 -0.641 0.000 0.979 153 N CA -2.500 50.271 53.050 -0.465 0.000 0.931 153 N CB 1.507 39.830 38.487 -0.274 0.000 1.122 153 N HN 0.218 nan 8.380 nan 0.000 0.508 154 P HA -0.220 nan 4.420 nan 0.000 0.218 154 P C 1.120 178.304 177.300 -0.195 0.000 1.146 154 P CA 1.375 64.351 63.100 -0.206 0.000 0.820 154 P CB 0.363 32.072 31.700 0.014 0.000 0.778 155 K N -0.174 120.091 120.400 -0.224 0.000 2.148 155 K HA -0.151 4.169 4.320 0.001 0.000 0.204 155 K C 1.281 177.703 176.600 -0.296 0.000 1.050 155 K CA 1.525 57.688 56.287 -0.207 0.000 0.942 155 K CB -0.494 31.906 32.500 -0.167 0.000 0.724 155 K HN -0.026 nan 8.250 nan 0.000 0.446 156 D N 0.423 120.546 120.400 -0.461 0.000 2.264 156 D HA -0.112 4.528 4.640 0.001 0.000 0.208 156 D C 0.678 176.466 176.300 -0.853 0.000 0.966 156 D CA 0.997 54.585 54.000 -0.687 0.000 0.864 156 D CB 0.096 40.270 40.800 -1.043 0.000 0.933 156 D HN 0.465 nan 8.370 nan 0.000 0.499 157 H N -0.880 118.029 119.070 -0.268 0.000 2.649 157 H HA 0.204 4.760 4.556 0.001 0.000 0.258 157 H C 1.752 176.993 175.328 -0.145 0.000 1.165 157 H CA -0.076 55.858 56.048 -0.189 0.000 1.006 157 H CB 0.481 30.280 29.762 0.061 0.000 1.743 157 H HN -0.088 nan 8.280 nan 0.000 0.609 158 V N 1.924 121.753 119.914 -0.140 0.000 2.252 158 V HA -0.309 3.811 4.120 0.001 0.000 0.249 158 V C 1.498 177.566 176.094 -0.043 0.000 1.056 158 V CA 2.499 64.760 62.300 -0.063 0.000 1.022 158 V CB -0.344 31.425 31.823 -0.089 0.000 0.641 158 V HN 0.555 nan 8.190 nan 0.000 0.445 159 N N -1.288 117.345 118.700 -0.111 0.000 2.376 159 N HA 0.091 4.832 4.740 0.001 0.000 0.249 159 N C -0.035 175.543 175.510 0.115 0.000 1.140 159 N CA -0.169 52.864 53.050 -0.029 0.000 0.870 159 N CB -0.510 37.968 38.487 -0.015 0.000 1.124 159 N HN 0.662 nan 8.380 nan 0.000 0.505 160 H N -1.032 118.099 119.070 0.102 0.000 2.567 160 H HA 0.301 4.858 4.556 0.001 0.000 0.345 160 H C -0.553 174.845 175.328 0.117 0.000 1.169 160 H CA -1.070 55.095 56.048 0.195 0.000 1.227 160 H CB 0.942 30.880 29.762 0.294 0.000 1.607 160 H HN 0.214 nan 8.280 nan 0.000 0.534 161 H N 1.009 120.255 119.070 0.293 0.000 3.067 161 H HA 0.176 4.732 4.556 0.001 0.000 0.265 161 H C -0.579 174.866 175.328 0.195 0.000 1.234 161 H CA -0.191 55.971 56.048 0.190 0.000 1.452 161 H CB -0.218 29.611 29.762 0.112 0.000 1.527 161 H HN 0.109 nan 8.280 nan 0.000 0.486 162 V N 3.391 123.442 119.914 0.227 0.000 2.630 162 V HA 0.373 4.494 4.120 0.001 0.000 0.305 162 V C 0.198 176.342 176.094 0.083 0.000 1.046 162 V CA -0.762 61.649 62.300 0.184 0.000 0.934 162 V CB 1.477 33.444 31.823 0.239 0.000 1.003 162 V HN 1.005 nan 8.190 nan 0.000 0.451 163 C N 1.403 120.716 119.300 0.022 0.000 2.626 163 C HA 0.907 5.367 4.460 0.001 0.000 0.310 163 C C 0.054 174.929 174.990 -0.191 0.000 1.191 163 C CA -0.603 58.378 59.018 -0.062 0.000 1.517 163 C CB 0.833 28.555 27.740 -0.030 0.000 2.102 163 C HN 0.966 nan 8.230 nan 0.000 0.479 164 T N -0.472 113.913 114.554 -0.282 0.000 2.779 164 T HA 0.589 4.939 4.350 0.001 0.000 0.280 164 T C -0.874 173.634 174.700 -0.320 0.000 0.987 164 T CA 0.042 61.857 62.100 -0.475 0.000 0.966 164 T CB 1.329 69.801 68.868 -0.660 0.000 0.933 164 T HN 0.851 nan 8.240 nan 0.000 0.442 165 D N 1.729 121.939 120.400 -0.317 0.000 2.385 165 D HA 0.498 5.139 4.640 0.001 0.000 0.254 165 D C -0.467 175.683 176.300 -0.250 0.000 1.053 165 D CA -1.057 52.804 54.000 -0.233 0.000 0.992 165 D CB 1.265 41.948 40.800 -0.195 0.000 1.145 165 D HN 0.477 nan 8.370 nan 0.000 0.523 166 I N 1.566 122.030 120.570 -0.178 0.000 2.406 166 I HA 0.134 4.305 4.170 0.001 0.000 0.290 166 I C 0.309 176.353 176.117 -0.121 0.000 0.999 166 I CA -0.721 60.490 61.300 -0.149 0.000 1.124 166 I CB 1.115 39.051 38.000 -0.107 0.000 1.289 166 I HN 0.394 nan 8.210 nan 0.000 0.441 167 C N 7.049 126.281 119.300 -0.113 0.000 2.590 167 C HA 0.278 4.738 4.460 0.001 0.000 0.411 167 C C 1.279 176.241 174.990 -0.046 0.000 1.420 167 C CA 0.189 59.164 59.018 -0.070 0.000 1.643 167 C CB -0.900 26.843 27.740 0.006 0.000 2.528 167 C HN 0.972 nan 8.230 nan 0.000 0.606 168 T N 2.041 116.571 114.554 -0.041 0.000 2.937 168 T HA 0.360 4.711 4.350 0.001 0.000 0.283 168 T C 1.181 175.813 174.700 -0.114 0.000 1.012 168 T CA 0.026 62.083 62.100 -0.073 0.000 0.997 168 T CB 1.011 69.852 68.868 -0.046 0.000 1.136 168 T HN 0.792 nan 8.240 nan 0.000 0.551 169 E N 0.128 120.170 120.200 -0.264 0.000 2.187 169 E HA -0.203 4.148 4.350 0.001 0.000 0.199 169 E C 1.073 177.480 176.600 -0.322 0.000 1.004 169 E CA 1.529 57.706 56.400 -0.372 0.000 0.813 169 E CB -0.572 28.754 29.700 -0.623 0.000 0.736 169 E HN 0.663 nan 8.360 nan 0.000 0.468 170 F N 1.691 121.642 119.950 0.002 0.000 2.530 170 F HA 0.147 4.674 4.527 0.001 0.000 0.292 170 F C 1.020 176.825 175.800 0.007 0.000 1.109 170 F CA 0.175 58.177 58.000 0.003 0.000 1.450 170 F CB -0.517 38.481 39.000 -0.004 0.000 1.114 170 F HN -0.261 nan 8.300 nan 0.000 0.560 171 T N 1.057 115.703 114.554 0.153 0.000 2.800 171 T HA -0.011 4.339 4.350 0.001 0.000 0.283 171 T C 0.526 175.291 174.700 0.109 0.000 0.999 171 T CA 0.335 62.494 62.100 0.099 0.000 1.176 171 T CB 0.208 69.099 68.868 0.038 0.000 0.973 171 T HN 0.081 nan 8.240 nan 0.000 0.519 172 S N 3.095 118.858 115.700 0.105 0.000 2.426 172 S HA 0.586 5.057 4.470 0.001 0.000 0.236 172 S C 0.185 174.863 174.600 0.129 0.000 1.368 172 S CA -0.714 57.552 58.200 0.110 0.000 1.154 172 S CB -0.137 63.114 63.200 0.085 0.000 1.037 172 S HN 0.912 nan 8.310 nan 0.000 0.481 173 G N 3.169 112.098 108.800 0.216 0.000 2.524 173 G HA2 0.713 4.674 3.960 0.001 0.000 0.310 173 G HA3 0.713 4.674 3.960 0.001 0.000 0.310 173 G C -0.928 174.207 174.900 0.392 0.000 1.279 173 G CA -0.859 44.436 45.100 0.324 0.000 0.974 173 G HN 0.833 nan 8.290 nan 0.000 0.484 174 I N -0.299 120.446 120.570 0.292 0.000 2.647 174 I HA 0.634 4.805 4.170 0.001 0.000 0.295 174 I C -0.175 176.067 176.117 0.208 0.000 1.078 174 I CA -1.064 60.306 61.300 0.116 0.000 1.048 174 I CB 2.011 40.030 38.000 0.031 0.000 1.239 174 I HN 0.567 nan 8.210 nan 0.000 0.421 175 C N 5.807 125.114 119.300 0.012 0.000 2.648 175 C HA 0.184 4.644 4.460 0.001 0.000 0.415 175 C C 1.178 176.275 174.990 0.180 0.000 1.366 175 C CA 0.063 59.181 59.018 0.167 0.000 1.756 175 C CB -0.615 27.123 27.740 -0.002 0.000 2.549 175 C HN 0.902 nan 8.230 nan 0.000 0.597 176 D N 3.254 123.852 120.400 0.331 0.000 2.339 176 D HA 0.040 4.681 4.640 0.001 0.000 0.217 176 D C 0.898 177.528 176.300 0.550 0.000 1.050 176 D CA 0.195 54.407 54.000 0.353 0.000 0.856 176 D CB -0.077 40.867 40.800 0.240 0.000 0.922 176 D HN 0.720 nan 8.370 nan 0.000 0.518 177 C N 0.846 120.383 119.300 0.396 0.000 2.523 177 C HA 0.291 4.751 4.460 0.001 0.000 0.406 177 C C 1.936 177.093 174.990 0.278 0.000 1.449 177 C CA 1.460 60.648 59.018 0.282 0.000 1.588 177 C CB -1.214 26.650 27.740 0.207 0.000 2.514 177 C HN 0.740 nan 8.230 nan 0.000 0.606 178 G N 4.693 113.680 108.800 0.312 0.000 2.176 178 G HA2 -0.205 3.756 3.960 0.001 0.000 0.253 178 G HA3 -0.205 3.756 3.960 0.001 0.000 0.253 178 G C -0.184 174.855 174.900 0.230 0.000 0.979 178 G CA 0.481 45.756 45.100 0.291 0.000 0.641 178 G HN 0.931 nan 8.290 nan 0.000 0.530 179 D N 0.997 121.564 120.400 0.277 0.000 2.467 179 D HA 0.423 5.063 4.640 0.001 0.000 0.220 179 D C 1.663 178.098 176.300 0.226 0.000 1.103 179 D CA -0.499 53.615 54.000 0.191 0.000 0.886 179 D CB 0.424 41.298 40.800 0.123 0.000 1.025 179 D HN 0.299 nan 8.370 nan 0.000 0.514 180 E N 2.755 123.061 120.200 0.177 0.000 2.160 180 E HA -0.217 4.134 4.350 0.001 0.000 0.195 180 E C 1.026 177.693 176.600 0.113 0.000 0.991 180 E CA 0.955 57.461 56.400 0.177 0.000 0.810 180 E CB 0.121 29.886 29.700 0.108 0.000 0.742 180 E HN 0.699 nan 8.360 nan 0.000 0.466 181 E N 0.519 120.740 120.200 0.036 0.000 2.333 181 E HA -0.076 4.274 4.350 0.001 0.000 0.198 181 E C 1.683 178.202 176.600 -0.135 0.000 1.007 181 E CA 0.702 57.083 56.400 -0.031 0.000 0.845 181 E CB -0.014 29.666 29.700 -0.033 0.000 0.766 181 E HN 0.220 nan 8.360 nan 0.000 0.507 182 A N -0.021 122.638 122.820 -0.267 0.000 2.218 182 A HA 0.036 4.356 4.320 0.001 0.000 0.209 182 A C -0.207 176.770 177.584 -1.011 0.000 1.168 182 A CA 0.045 51.655 52.037 -0.711 0.000 0.804 182 A CB -0.032 18.406 19.000 -0.937 0.000 0.834 182 A HN 0.179 nan 8.150 nan 0.000 0.482 183 W N -1.737 119.575 121.300 0.021 0.000 3.022 183 W HA 0.456 5.117 4.660 0.001 0.000 0.335 183 W C 0.247 176.770 176.519 0.006 0.000 1.133 183 W CA -0.975 56.384 57.345 0.022 0.000 1.219 183 W CB 1.037 30.520 29.460 0.038 0.000 1.409 183 W HN -0.095 nan 8.180 nan 0.000 0.507 184 N N 0.500 119.349 118.700 0.249 0.000 2.424 184 N HA 0.060 4.800 4.740 0.001 0.000 0.178 184 N C -0.304 175.276 175.510 0.117 0.000 1.060 184 N CA 0.521 53.646 53.050 0.125 0.000 0.901 184 N CB 0.528 39.056 38.487 0.068 0.000 0.979 184 N HN 0.168 nan 8.380 nan 0.000 0.451 185 S N 0.461 116.252 115.700 0.150 0.000 2.564 185 S HA 0.410 4.880 4.470 0.001 0.000 0.274 185 S C -2.727 171.888 174.600 0.024 0.000 1.124 185 S CA -1.005 57.243 58.200 0.080 0.000 0.869 185 S CB 2.684 65.930 63.200 0.077 0.000 1.105 185 S HN -0.023 nan 8.310 nan 0.000 0.472 186 P HA 0.141 nan 4.420 nan 0.000 0.261 186 P C -1.026 176.025 177.300 -0.416 0.000 1.183 186 P CA 0.070 63.060 63.100 -0.182 0.000 0.761 186 P CB 0.152 31.754 31.700 -0.163 0.000 0.785 187 L N 4.015 124.971 121.223 -0.445 0.000 2.375 187 L HA 0.343 4.683 4.340 0.001 0.000 0.268 187 L C 0.541 176.998 176.870 -0.688 0.000 1.058 187 L CA -0.802 53.713 54.840 -0.542 0.000 0.803 187 L CB 0.481 42.263 42.059 -0.462 0.000 1.212 187 L HN 0.451 nan 8.230 nan 0.000 0.451 188 H N -0.011 118.950 119.070 -0.183 0.000 2.697 188 H HA 0.177 4.734 4.556 0.001 0.000 0.270 188 H C -0.391 174.850 175.328 -0.145 0.000 1.188 188 H CA -0.581 55.378 56.048 -0.147 0.000 1.322 188 H CB 1.069 30.744 29.762 -0.145 0.000 1.405 188 H HN 0.573 nan 8.280 nan 0.000 0.502 189 C N 3.651 122.917 119.300 -0.058 0.000 2.523 189 C HA -0.077 4.383 4.460 0.001 0.000 0.406 189 C C 2.236 177.209 174.990 -0.028 0.000 1.449 189 C CA 0.219 59.209 59.018 -0.047 0.000 1.588 189 C CB -0.512 27.181 27.740 -0.078 0.000 2.514 189 C HN 1.039 nan 8.230 nan 0.000 0.606 190 K N 4.022 124.411 120.400 -0.019 0.000 2.152 190 K HA -0.141 4.180 4.320 0.001 0.000 0.206 190 K C 1.907 178.522 176.600 0.024 0.000 1.048 190 K CA 1.837 58.119 56.287 -0.009 0.000 0.933 190 K CB -0.177 32.319 32.500 -0.005 0.000 0.721 190 K HN 0.890 nan 8.250 nan 0.000 0.447 191 A N 0.916 123.767 122.820 0.051 0.000 2.168 191 A HA -0.069 4.252 4.320 0.001 0.000 0.215 191 A C 1.453 179.043 177.584 0.010 0.000 1.152 191 A CA 0.905 52.984 52.037 0.070 0.000 0.716 191 A CB -0.142 18.938 19.000 0.134 0.000 0.794 191 A HN 0.319 nan 8.150 nan 0.000 0.465 192 E N 0.773 120.958 120.200 -0.026 0.000 2.427 192 E HA -0.043 4.307 4.350 0.001 0.000 0.196 192 E C -0.138 176.447 176.600 -0.025 0.000 1.028 192 E CA 0.134 56.510 56.400 -0.040 0.000 0.864 192 E CB -0.076 29.591 29.700 -0.054 0.000 0.813 192 E HN 0.725 nan 8.360 nan 0.000 0.514 193 E N 1.737 121.927 120.200 -0.017 0.000 2.415 193 E HA 0.017 4.368 4.350 0.001 0.000 0.260 193 E C 0.247 176.840 176.600 -0.012 0.000 1.016 193 E CA 0.482 56.871 56.400 -0.019 0.000 0.924 193 E CB 0.463 30.154 29.700 -0.016 0.000 0.961 193 E HN -0.032 nan 8.360 nan 0.000 0.459 194 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 194 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 194 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 194 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481