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 1un6_1_B DATA FIRST_RESID 104 DATA SEQUENCE MYVCHFENCG KAFKKHNQLK VHQFSHTQQL PYECPHEGCD KRFSLPSRLK DATA SEQUENCE RHEKVHAGYP CKKDDSCSFV GKTWTLYLKH VAECHQD 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.097 176.300 -0.339 0.000 1.140 104 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 104 M CB 0.000 32.602 32.600 0.003 0.000 1.302 105 Y N 0.516 120.921 120.300 0.175 0.000 2.376 105 Y HA 0.581 5.131 4.550 0.000 0.000 0.326 105 Y C 0.088 176.126 175.900 0.229 0.000 0.970 105 Y CA -0.753 57.450 58.100 0.172 0.000 1.248 105 Y CB 1.359 39.908 38.460 0.149 0.000 1.117 105 Y HN 0.270 nan 8.280 nan 0.000 0.476 106 V N 2.744 122.833 119.914 0.292 0.000 2.649 106 V HA 0.097 4.217 4.120 0.000 0.000 0.292 106 V C 0.112 176.385 176.094 0.297 0.000 1.055 106 V CA -0.771 61.685 62.300 0.259 0.000 1.023 106 V CB 1.443 33.341 31.823 0.125 0.000 0.992 106 V HN 0.939 nan 8.190 nan 0.000 0.480 107 C N 5.689 125.122 119.300 0.222 0.000 2.203 107 C HA 0.369 4.829 4.460 0.000 0.000 0.325 107 C C 1.236 176.354 174.990 0.213 0.000 1.156 107 C CA -0.572 58.555 59.018 0.182 0.000 1.597 107 C CB -1.437 26.336 27.740 0.054 0.000 2.148 107 C HN 0.968 nan 8.230 nan 0.000 0.472 108 H N 4.111 123.227 119.070 0.076 0.000 2.669 108 H HA 0.028 4.584 4.556 0.000 0.000 0.297 108 H C 0.720 176.057 175.328 0.015 0.000 1.071 108 H CA -0.024 56.050 56.048 0.045 0.000 1.182 108 H CB 0.045 29.814 29.762 0.012 0.000 1.343 108 H HN 0.688 nan 8.280 nan 0.000 0.582 109 F N 2.061 121.998 119.950 -0.021 0.000 2.444 109 F HA -0.030 4.497 4.527 0.000 0.000 0.297 109 F C 1.111 176.842 175.800 -0.114 0.000 1.295 109 F CA -0.095 57.795 58.000 -0.183 0.000 1.286 109 F CB 0.541 39.149 39.000 -0.654 0.000 1.298 109 F HN 0.051 nan 8.300 nan 0.000 0.531 110 E N 1.851 121.779 120.200 -0.454 0.000 2.194 110 E HA 0.070 4.420 4.350 0.000 0.000 0.284 110 E C -0.424 176.258 176.600 0.137 0.000 1.035 110 E CA -0.058 56.253 56.400 -0.150 0.000 0.836 110 E CB 0.140 29.682 29.700 -0.262 0.000 1.070 110 E HN 0.698 nan 8.360 nan 0.000 0.401 111 N N 1.916 120.676 118.700 0.100 0.000 2.967 111 N HA -0.197 4.543 4.740 0.000 0.000 0.241 111 N C -0.160 175.462 175.510 0.187 0.000 0.983 111 N CA 0.939 54.070 53.050 0.134 0.000 0.918 111 N CB -1.945 36.632 38.487 0.149 0.000 1.109 111 N HN 0.500 nan 8.380 nan 0.000 0.567 112 C N -1.257 118.170 119.300 0.212 0.000 2.144 112 C HA 0.739 5.199 4.460 0.000 0.000 0.072 112 C C 1.996 177.077 174.990 0.151 0.000 2.481 112 C CA 1.662 60.837 59.018 0.262 0.000 1.786 112 C CB 0.565 28.547 27.740 0.402 0.000 2.654 112 C HN 0.928 nan 8.230 nan 0.000 0.295 113 G N 0.707 109.585 108.800 0.130 0.000 2.192 113 G HA2 -0.091 3.869 3.960 0.000 0.000 0.193 113 G HA3 -0.091 3.869 3.960 0.000 0.000 0.193 113 G C -0.233 174.708 174.900 0.069 0.000 0.999 113 G CA -0.005 45.115 45.100 0.033 0.000 0.659 113 G HN 0.582 nan 8.290 nan 0.000 0.503 114 K N 1.159 121.648 120.400 0.149 0.000 2.436 114 K HA 0.602 4.922 4.320 0.000 0.000 0.275 114 K C 0.640 177.342 176.600 0.169 0.000 0.999 114 K CA 0.742 57.097 56.287 0.113 0.000 0.980 114 K CB 1.053 33.655 32.500 0.170 0.000 0.919 114 K HN 0.804 nan 8.250 nan 0.000 0.484 115 A N 3.082 125.905 122.820 0.004 0.000 2.311 115 A HA 0.847 5.167 4.320 0.000 0.000 0.334 115 A C -0.904 176.666 177.584 -0.024 0.000 1.139 115 A CA -0.625 51.503 52.037 0.151 0.000 0.830 115 A CB 0.627 19.670 19.000 0.072 0.000 1.234 115 A HN 0.546 nan 8.150 nan 0.000 0.483 116 F N -0.080 119.952 119.950 0.138 0.000 2.613 116 F HA 0.436 4.963 4.527 0.000 0.000 0.314 116 F C 1.197 177.142 175.800 0.242 0.000 1.075 116 F CA -1.003 57.094 58.000 0.162 0.000 0.945 116 F CB 2.013 41.099 39.000 0.143 0.000 1.310 116 F HN 0.519 nan 8.300 nan 0.000 0.467 117 K N 0.624 121.241 120.400 0.362 0.000 2.007 117 K HA 0.058 4.378 4.320 0.000 0.000 0.206 117 K C 0.190 177.031 176.600 0.402 0.000 1.047 117 K CA 1.359 57.824 56.287 0.296 0.000 0.937 117 K CB 0.037 32.642 32.500 0.175 0.000 0.718 117 K HN 0.432 nan 8.250 nan 0.000 0.438 118 K N 0.190 120.745 120.400 0.258 0.000 2.156 118 K HA 0.098 4.419 4.320 0.000 0.000 0.254 118 K C 0.885 177.342 176.600 -0.239 0.000 0.950 118 K CA -0.257 56.063 56.287 0.056 0.000 0.849 118 K CB 1.187 33.669 32.500 -0.029 0.000 1.100 118 K HN 0.208 nan 8.250 nan 0.000 0.434 119 H N 1.953 120.535 119.070 -0.814 0.000 2.495 119 H HA -0.067 4.489 4.556 0.000 0.000 0.287 119 H C 0.423 175.522 175.328 -0.382 0.000 1.033 119 H CA 1.628 57.121 56.048 -0.925 0.000 1.307 119 H CB 0.000 29.031 29.762 -1.219 0.000 1.401 119 H HN 0.712 nan 8.280 nan 0.000 0.555 120 N N 1.061 119.402 118.700 -0.599 0.000 2.381 120 N HA -0.162 4.578 4.740 0.000 0.000 0.182 120 N C 1.524 176.961 175.510 -0.122 0.000 1.025 120 N CA 0.582 53.458 53.050 -0.290 0.000 0.888 120 N CB -0.176 38.166 38.487 -0.242 0.000 0.965 120 N HN 0.433 nan 8.380 nan 0.000 0.438 121 Q N 0.315 120.040 119.800 -0.125 0.000 2.123 121 Q HA -0.041 4.299 4.340 0.000 0.000 0.199 121 Q C 2.098 177.929 176.000 -0.282 0.000 0.966 121 Q CA 0.797 56.586 55.803 -0.024 0.000 0.845 121 Q CB -0.077 28.780 28.738 0.200 0.000 0.907 121 Q HN 0.312 nan 8.270 nan 0.000 0.439 122 L N 1.338 122.223 121.223 -0.564 0.000 2.131 122 L HA -0.157 4.183 4.340 0.000 0.000 0.210 122 L C 2.068 178.713 176.870 -0.375 0.000 1.092 122 L CA 1.811 56.121 54.840 -0.882 0.000 0.759 122 L CB -0.322 41.409 42.059 -0.547 0.000 0.903 122 L HN 0.019 nan 8.230 nan 0.000 0.435 123 K N -0.849 119.436 120.400 -0.191 0.000 1.984 123 K HA -0.116 4.205 4.320 0.000 0.000 0.209 123 K C 1.933 178.528 176.600 -0.009 0.000 1.046 123 K CA 1.876 58.108 56.287 -0.092 0.000 0.934 123 K CB -0.216 32.233 32.500 -0.085 0.000 0.717 123 K HN 0.285 nan 8.250 nan 0.000 0.438 124 V N 0.894 120.847 119.914 0.065 0.000 2.317 124 V HA -0.318 3.803 4.120 0.000 0.000 0.251 124 V C 2.323 178.507 176.094 0.150 0.000 1.065 124 V CA 2.478 64.864 62.300 0.144 0.000 1.049 124 V CB -0.957 30.951 31.823 0.142 0.000 0.651 124 V HN 0.516 nan 8.190 nan 0.000 0.450 125 H N 0.127 119.192 119.070 -0.008 0.000 2.357 125 H HA -0.245 4.311 4.556 0.000 0.000 0.296 125 H C 2.449 177.783 175.328 0.010 0.000 1.108 125 H CA 2.045 58.105 56.048 0.020 0.000 1.273 125 H CB 0.033 29.762 29.762 -0.055 0.000 1.367 125 H HN 0.356 nan 8.280 nan 0.000 0.498 126 Q N 0.125 120.091 119.800 0.276 0.000 2.142 126 Q HA -0.270 4.070 4.340 0.000 0.000 0.213 126 Q C 2.240 178.280 176.000 0.067 0.000 1.004 126 Q CA 1.887 57.816 55.803 0.209 0.000 0.883 126 Q CB -1.122 27.690 28.738 0.124 0.000 0.939 126 Q HN 0.606 nan 8.270 nan 0.000 0.413 127 F N 2.037 121.953 119.950 -0.058 0.000 2.176 127 F HA -0.312 4.215 4.527 0.000 0.000 0.301 127 F C 2.335 178.034 175.800 -0.169 0.000 1.071 127 F CA 1.968 59.916 58.000 -0.086 0.000 1.289 127 F CB -0.325 38.642 39.000 -0.056 0.000 1.028 127 F HN 0.208 nan 8.300 nan 0.000 0.494 128 S N -1.612 113.996 115.700 -0.152 0.000 2.469 128 S HA -0.201 4.269 4.470 0.000 0.000 0.238 128 S C 1.591 175.862 174.600 -0.549 0.000 0.998 128 S CA 1.341 59.320 58.200 -0.368 0.000 0.957 128 S CB -0.745 62.131 63.200 -0.541 0.000 0.764 128 S HN 0.601 nan 8.310 nan 0.000 0.514 129 H N 0.507 119.345 119.070 -0.386 0.000 2.705 129 H HA 0.270 4.826 4.556 0.000 0.000 0.269 129 H C 1.920 176.982 175.328 -0.443 0.000 0.998 129 H CA 1.281 56.946 56.048 -0.639 0.000 1.193 129 H CB 0.641 29.614 29.762 -1.315 0.000 1.485 129 H HN 0.771 nan 8.280 nan 0.000 0.521 130 T N -3.064 111.325 114.554 -0.274 0.000 3.098 130 T HA 0.023 4.373 4.350 0.000 0.000 0.256 130 T C 0.592 175.070 174.700 -0.370 0.000 0.921 130 T CA 0.153 62.120 62.100 -0.221 0.000 0.916 130 T CB 0.828 69.627 68.868 -0.116 0.000 1.246 130 T HN -0.015 nan 8.240 nan 0.000 0.511 131 Q N -0.218 119.117 119.800 -0.775 0.000 2.360 131 Q HA -0.124 4.216 4.340 0.000 0.000 0.192 131 Q C -0.154 175.467 176.000 -0.632 0.000 0.615 131 Q CA 0.927 56.019 55.803 -1.185 0.000 1.355 131 Q CB -1.993 26.422 28.738 -0.539 0.000 1.324 131 Q HN 0.679 nan 8.270 nan 0.000 0.885 132 Q N 0.837 120.449 119.800 -0.314 0.000 2.322 132 Q HA 0.387 4.727 4.340 0.000 0.000 0.256 132 Q C -0.061 176.041 176.000 0.169 0.000 0.960 132 Q CA -0.369 55.418 55.803 -0.028 0.000 0.934 132 Q CB 0.555 29.274 28.738 -0.031 0.000 1.200 132 Q HN 0.343 nan 8.270 nan 0.000 0.435 133 L N 6.721 128.104 121.223 0.267 0.000 2.615 133 L HA -0.025 4.315 4.340 0.000 0.000 0.271 133 L C -1.383 175.571 176.870 0.139 0.000 1.183 133 L CA -1.014 53.984 54.840 0.264 0.000 0.933 133 L CB 0.035 42.171 42.059 0.128 0.000 1.199 133 L HN 0.374 nan 8.230 nan 0.000 0.487 134 P HA -0.163 nan 4.420 nan 0.000 0.222 134 P C -0.772 176.284 177.300 -0.406 0.000 1.142 134 P CA 1.364 64.366 63.100 -0.164 0.000 0.788 134 P CB 0.076 31.636 31.700 -0.233 0.000 0.767 135 Y N -0.610 119.767 120.300 0.128 0.000 2.364 135 Y HA 0.357 4.907 4.550 0.000 0.000 0.340 135 Y C 0.648 176.675 175.900 0.212 0.000 0.975 135 Y CA -0.984 57.215 58.100 0.165 0.000 1.089 135 Y CB 1.555 40.136 38.460 0.201 0.000 1.192 135 Y HN -0.192 nan 8.280 nan 0.000 0.454 136 E N 1.261 121.642 120.200 0.302 0.000 2.227 136 E HA 0.392 4.742 4.350 0.000 0.000 0.268 136 E C -1.286 175.492 176.600 0.298 0.000 0.907 136 E CA -1.059 55.496 56.400 0.258 0.000 0.786 136 E CB 2.297 32.085 29.700 0.147 0.000 1.191 136 E HN 0.564 nan 8.360 nan 0.000 0.411 137 C N 4.695 124.198 119.300 0.338 0.000 2.566 137 C HA 0.154 4.614 4.460 0.000 0.000 0.393 137 C C -0.594 174.533 174.990 0.230 0.000 1.309 137 C CA -1.612 57.618 59.018 0.353 0.000 1.801 137 C CB -0.249 27.813 27.740 0.537 0.000 2.493 137 C HN 0.704 nan 8.230 nan 0.000 0.575 138 P HA -0.185 nan 4.420 nan 0.000 0.216 138 P C 0.277 177.612 177.300 0.059 0.000 1.150 138 P CA 1.223 64.382 63.100 0.099 0.000 0.837 138 P CB -0.328 31.420 31.700 0.080 0.000 0.786 139 H N 1.286 120.318 119.070 -0.064 0.000 3.195 139 H HA -0.008 4.548 4.556 0.000 0.000 0.302 139 H C 0.265 175.518 175.328 -0.125 0.000 0.950 139 H CA 0.185 56.106 56.048 -0.211 0.000 1.398 139 H CB -0.101 29.252 29.762 -0.682 0.000 1.377 139 H HN -0.077 nan 8.280 nan 0.000 0.572 140 E N 3.402 123.292 120.200 -0.517 0.000 2.480 140 E HA 0.163 4.513 4.350 0.000 0.000 0.258 140 E C 1.178 177.663 176.600 -0.192 0.000 0.984 140 E CA 1.339 57.559 56.400 -0.300 0.000 0.930 140 E CB -0.196 29.325 29.700 -0.299 0.000 0.936 140 E HN 0.868 nan 8.360 nan 0.000 0.466 141 G N 2.993 111.768 108.800 -0.041 0.000 2.176 141 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 141 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 141 G C 0.150 175.120 174.900 0.117 0.000 0.979 141 G CA -0.006 45.115 45.100 0.036 0.000 0.641 141 G HN 0.706 nan 8.290 nan 0.000 0.530 142 C N 2.004 121.399 119.300 0.158 0.000 2.271 142 C HA 0.643 5.103 4.460 0.000 0.000 0.323 142 C C 0.133 175.235 174.990 0.186 0.000 1.245 142 C CA -0.801 58.361 59.018 0.240 0.000 1.548 142 C CB 0.333 28.320 27.740 0.412 0.000 2.214 142 C HN 0.347 nan 8.230 nan 0.000 0.477 143 D N 4.623 125.105 120.400 0.136 0.000 2.894 143 D HA 0.135 4.775 4.640 0.000 0.000 0.248 143 D C 0.045 176.378 176.300 0.055 0.000 1.291 143 D CA 0.180 54.234 54.000 0.090 0.000 0.840 143 D CB 0.412 41.248 40.800 0.059 0.000 1.044 143 D HN 0.606 nan 8.370 nan 0.000 0.484 144 K N 0.665 121.109 120.400 0.073 0.000 2.123 144 K HA 0.552 4.872 4.320 0.000 0.000 0.259 144 K C 0.399 176.945 176.600 -0.090 0.000 0.960 144 K CA -0.538 55.702 56.287 -0.079 0.000 0.872 144 K CB 2.158 34.577 32.500 -0.136 0.000 1.079 144 K HN -0.116 nan 8.250 nan 0.000 0.440 145 R N 1.155 121.425 120.500 -0.384 0.000 2.912 145 R HA 0.568 4.908 4.340 0.000 0.000 0.262 145 R C -1.060 174.773 176.300 -0.778 0.000 1.057 145 R CA -0.869 55.086 56.100 -0.242 0.000 0.981 145 R CB 1.155 31.417 30.300 -0.063 0.000 1.201 145 R HN 0.340 nan 8.270 nan 0.000 0.484 146 F N -0.867 119.147 119.950 0.107 0.000 2.588 146 F HA 0.203 4.730 4.527 0.000 0.000 0.310 146 F C 1.223 177.117 175.800 0.156 0.000 1.082 146 F CA -0.862 57.185 58.000 0.079 0.000 0.929 146 F CB 2.210 41.222 39.000 0.021 0.000 1.254 146 F HN 0.626 nan 8.300 nan 0.000 0.455 147 S N 0.722 116.516 115.700 0.156 0.000 2.428 147 S HA 0.195 4.665 4.470 0.000 0.000 0.230 147 S C 0.244 174.924 174.600 0.133 0.000 1.014 147 S CA 0.693 58.921 58.200 0.046 0.000 0.957 147 S CB -0.125 62.992 63.200 -0.138 0.000 0.784 147 S HN 0.465 nan 8.310 nan 0.000 0.499 148 L N -0.358 120.904 121.223 0.065 0.000 2.359 148 L HA 0.447 4.787 4.340 0.000 0.000 0.256 148 L C -2.253 174.309 176.870 -0.514 0.000 1.026 148 L CA -2.428 52.343 54.840 -0.115 0.000 0.828 148 L CB 1.946 43.952 42.059 -0.090 0.000 1.406 148 L HN -0.263 nan 8.230 nan 0.000 0.413 149 P HA -0.130 nan 4.420 nan 0.000 0.215 149 P C 1.577 178.622 177.300 -0.426 0.000 1.157 149 P CA 1.392 64.008 63.100 -0.807 0.000 0.859 149 P CB 0.207 31.598 31.700 -0.514 0.000 0.786 150 S N -0.331 115.203 115.700 -0.277 0.000 2.400 150 S HA -0.171 4.299 4.470 0.000 0.000 0.232 150 S C 1.987 176.465 174.600 -0.203 0.000 1.025 150 S CA 0.974 59.055 58.200 -0.198 0.000 0.993 150 S CB -0.955 62.164 63.200 -0.135 0.000 0.808 150 S HN 0.070 nan 8.310 nan 0.000 0.478 151 R N 0.046 120.429 120.500 -0.194 0.000 2.115 151 R HA 0.115 4.455 4.340 0.000 0.000 0.226 151 R C 2.309 178.326 176.300 -0.471 0.000 1.100 151 R CA 1.116 57.128 56.100 -0.148 0.000 0.980 151 R CB -0.527 29.817 30.300 0.074 0.000 0.875 151 R HN 0.430 nan 8.270 nan 0.000 0.445 152 L N 1.617 122.461 121.223 -0.632 0.000 2.044 152 L HA -0.112 4.228 4.340 0.000 0.000 0.205 152 L C 2.151 178.731 176.870 -0.483 0.000 1.075 152 L CA 1.854 56.133 54.840 -0.934 0.000 0.747 152 L CB -0.545 41.231 42.059 -0.472 0.000 0.903 152 L HN -0.065 nan 8.230 nan 0.000 0.435 153 K N -0.405 119.804 120.400 -0.318 0.000 2.063 153 K HA -0.262 4.058 4.320 0.000 0.000 0.208 153 K C 2.429 178.910 176.600 -0.197 0.000 1.048 153 K CA 1.769 57.929 56.287 -0.212 0.000 0.928 153 K CB -0.212 32.184 32.500 -0.174 0.000 0.713 153 K HN 0.321 nan 8.250 nan 0.000 0.442 154 R N -0.513 119.869 120.500 -0.196 0.000 2.148 154 R HA -0.163 4.177 4.340 0.000 0.000 0.227 154 R C 2.195 178.412 176.300 -0.138 0.000 1.103 154 R CA 1.596 57.607 56.100 -0.148 0.000 0.983 154 R CB -0.237 29.996 30.300 -0.111 0.000 0.874 154 R HN 0.404 nan 8.270 nan 0.000 0.451 155 H N 0.601 119.494 119.070 -0.295 0.000 2.428 155 H HA 0.028 4.584 4.556 0.000 0.000 0.296 155 H C 1.281 176.464 175.328 -0.242 0.000 1.062 155 H CA 1.743 57.633 56.048 -0.262 0.000 1.350 155 H CB 0.174 29.667 29.762 -0.448 0.000 1.403 155 H HN 0.326 nan 8.280 nan 0.000 0.533 156 E N 1.092 121.040 120.200 -0.421 0.000 2.153 156 E HA -0.161 4.189 4.350 0.000 0.000 0.194 156 E C 1.770 178.154 176.600 -0.361 0.000 0.988 156 E CA 0.921 57.106 56.400 -0.358 0.000 0.811 156 E CB -0.019 29.599 29.700 -0.138 0.000 0.746 156 E HN 0.607 nan 8.360 nan 0.000 0.466 157 K N 0.892 121.109 120.400 -0.306 0.000 2.286 157 K HA -0.129 4.191 4.320 0.000 0.000 0.203 157 K C 2.157 178.535 176.600 -0.370 0.000 1.045 157 K CA 0.856 56.965 56.287 -0.298 0.000 0.935 157 K CB -0.281 32.083 32.500 -0.227 0.000 0.737 157 K HN 0.035 nan 8.250 nan 0.000 0.460 158 V N 1.469 121.163 119.914 -0.367 0.000 2.548 158 V HA -0.172 3.948 4.120 0.000 0.000 0.249 158 V C 1.825 177.710 176.094 -0.348 0.000 1.055 158 V CA 1.551 63.697 62.300 -0.256 0.000 1.065 158 V CB -0.423 31.216 31.823 -0.306 0.000 0.681 158 V HN 0.344 nan 8.190 nan 0.000 0.462 159 H N -0.235 118.629 119.070 -0.343 0.000 2.529 159 H HA 0.238 4.794 4.556 0.000 0.000 0.277 159 H C 2.004 177.163 175.328 -0.281 0.000 0.999 159 H CA 1.014 56.822 56.048 -0.400 0.000 1.256 159 H CB -0.095 29.308 29.762 -0.598 0.000 1.402 159 H HN 0.525 nan 8.280 nan 0.000 0.566 160 A N 0.543 123.243 122.820 -0.200 0.000 2.275 160 A HA 0.410 4.730 4.320 0.000 0.000 0.212 160 A C 1.359 178.780 177.584 -0.271 0.000 1.201 160 A CA 0.653 52.566 52.037 -0.207 0.000 0.843 160 A CB -0.285 18.580 19.000 -0.225 0.000 0.873 160 A HN 0.477 nan 8.150 nan 0.000 0.492 161 G N -1.485 107.127 108.800 -0.314 0.000 2.855 161 G HA2 -0.168 3.792 3.960 0.000 0.000 0.352 161 G HA3 -0.168 3.792 3.960 0.000 0.000 0.352 161 G C -0.596 173.962 174.900 -0.571 0.000 1.415 161 G CA -0.100 44.836 45.100 -0.274 0.000 0.871 161 G HN 0.643 nan 8.290 nan 0.000 0.543 162 Y N -0.247 119.994 120.300 -0.099 0.000 2.609 162 Y HA 0.468 5.019 4.550 0.000 0.000 0.350 162 Y C -2.122 173.703 175.900 -0.124 0.000 1.050 162 Y CA -1.557 56.483 58.100 -0.099 0.000 1.290 162 Y CB 2.037 40.494 38.460 -0.006 0.000 1.094 162 Y HN 0.417 nan 8.280 nan 0.000 0.583 163 P HA -0.019 nan 4.420 nan 0.000 0.269 163 P C -0.329 177.048 177.300 0.129 0.000 1.209 163 P CA -0.134 62.966 63.100 0.001 0.000 0.776 163 P CB 0.741 32.427 31.700 -0.025 0.000 0.876 164 C N 4.655 124.112 119.300 0.263 0.000 2.158 164 C HA 0.267 4.727 4.460 0.000 0.000 0.350 164 C C 0.765 175.914 174.990 0.265 0.000 1.064 164 C CA -0.412 58.876 59.018 0.451 0.000 1.507 164 C CB -2.180 25.907 27.740 0.579 0.000 1.934 164 C HN 0.418 nan 8.230 nan 0.000 0.479 165 K N 3.346 123.868 120.400 0.203 0.000 3.226 165 K HA 0.108 4.429 4.320 0.000 0.000 0.268 165 K C 1.169 177.830 176.600 0.102 0.000 1.217 165 K CA 0.149 56.506 56.287 0.117 0.000 1.242 165 K CB -0.011 32.536 32.500 0.079 0.000 1.389 165 K HN 0.498 nan 8.250 nan 0.000 0.406 166 K N -0.145 120.309 120.400 0.090 0.000 2.354 166 K HA 0.054 4.374 4.320 0.000 0.000 0.194 166 K C 0.351 176.882 176.600 -0.114 0.000 1.045 166 K CA 0.707 56.971 56.287 -0.039 0.000 1.026 166 K CB 0.595 32.988 32.500 -0.177 0.000 0.866 166 K HN 0.190 nan 8.250 nan 0.000 0.530 167 D N -1.647 118.723 120.400 -0.049 0.000 2.412 167 D HA 0.028 4.668 4.640 0.000 0.000 0.326 167 D C -0.429 175.878 176.300 0.012 0.000 1.209 167 D CA 0.361 54.339 54.000 -0.037 0.000 0.876 167 D CB 0.673 41.435 40.800 -0.062 0.000 1.344 167 D HN -0.021 nan 8.370 nan 0.000 0.503 168 D N -0.733 119.688 120.400 0.034 0.000 2.554 168 D HA -0.228 4.412 4.640 0.000 0.000 0.178 168 D C 1.309 177.637 176.300 0.046 0.000 1.054 168 D CA 1.737 55.759 54.000 0.037 0.000 1.052 168 D CB -1.620 39.194 40.800 0.024 0.000 1.112 168 D HN 0.391 nan 8.370 nan 0.000 0.448 169 S N -1.412 114.320 115.700 0.054 0.000 2.492 169 S HA 0.128 4.598 4.470 0.000 0.000 0.218 169 S C 0.961 175.619 174.600 0.096 0.000 1.016 169 S CA 0.364 58.602 58.200 0.064 0.000 0.916 169 S CB 0.583 63.817 63.200 0.057 0.000 0.791 169 S HN 0.468 nan 8.310 nan 0.000 0.513 170 C N 3.755 123.131 119.300 0.127 0.000 2.347 170 C HA 0.774 5.234 4.460 0.000 0.000 0.353 170 C C 1.214 176.312 174.990 0.181 0.000 1.273 170 C CA -0.088 59.049 59.018 0.199 0.000 1.861 170 C CB 0.334 28.262 27.740 0.313 0.000 2.420 170 C HN 0.614 nan 8.230 nan 0.000 0.542 171 S N 5.229 121.033 115.700 0.172 0.000 2.581 171 S HA 0.259 4.729 4.470 0.000 0.000 0.245 171 S C -0.286 174.388 174.600 0.124 0.000 1.115 171 S CA -0.449 57.824 58.200 0.121 0.000 1.093 171 S CB -0.356 62.890 63.200 0.077 0.000 0.853 171 S HN 0.741 nan 8.310 nan 0.000 0.479 172 F N 1.951 121.915 119.950 0.023 0.000 2.450 172 F HA 0.569 5.096 4.527 0.000 0.000 0.339 172 F C -0.301 175.473 175.800 -0.043 0.000 1.146 172 F CA -0.407 57.539 58.000 -0.091 0.000 1.267 172 F CB 1.048 39.789 39.000 -0.432 0.000 1.178 172 F HN 0.083 nan 8.300 nan 0.000 0.585 173 V N 5.094 124.295 119.914 -1.188 0.000 2.568 173 V HA 0.331 4.451 4.120 0.000 0.000 0.276 173 V C 0.187 175.673 176.094 -1.013 0.000 1.002 173 V CA -0.576 61.262 62.300 -0.771 0.000 0.879 173 V CB 0.976 32.589 31.823 -0.349 0.000 1.040 173 V HN 1.106 nan 8.190 nan 0.000 0.457 174 G N 2.448 110.766 108.800 -0.804 0.000 2.442 174 G HA2 0.270 4.230 3.960 0.000 0.000 0.249 174 G HA3 0.270 4.230 3.960 0.000 0.000 0.249 174 G C 0.695 175.646 174.900 0.085 0.000 1.263 174 G CA -0.248 44.710 45.100 -0.236 0.000 0.846 174 G HN 0.618 nan 8.290 nan 0.000 0.555 175 K N -0.304 120.148 120.400 0.088 0.000 2.148 175 K HA -0.030 4.290 4.320 0.000 0.000 0.204 175 K C 1.450 178.197 176.600 0.244 0.000 1.050 175 K CA 1.388 57.755 56.287 0.134 0.000 0.942 175 K CB 0.056 32.611 32.500 0.093 0.000 0.724 175 K HN 0.646 nan 8.250 nan 0.000 0.446 176 T N -4.021 110.628 114.554 0.158 0.000 2.906 176 T HA 0.111 4.461 4.350 0.000 0.000 0.295 176 T C 0.441 174.905 174.700 -0.392 0.000 1.075 176 T CA -1.047 61.047 62.100 -0.011 0.000 1.005 176 T CB 1.177 70.064 68.868 0.033 0.000 1.136 176 T HN 0.343 nan 8.240 nan 0.000 0.498 177 W N 2.058 122.846 121.300 -0.852 0.000 2.358 177 W HA -0.170 4.490 4.660 0.000 0.000 0.303 177 W C 1.444 177.856 176.519 -0.178 0.000 1.208 177 W CA 1.861 58.766 57.345 -0.733 0.000 1.274 177 W CB -0.742 28.430 29.460 -0.479 0.000 1.138 177 W HN 0.766 nan 8.180 nan 0.000 0.515 178 T N 2.368 116.813 114.554 -0.182 0.000 2.652 178 T HA -0.238 4.112 4.350 0.000 0.000 0.267 178 T C 1.983 176.559 174.700 -0.205 0.000 1.039 178 T CA 2.113 64.078 62.100 -0.224 0.000 1.153 178 T CB -0.794 68.034 68.868 -0.066 0.000 0.863 178 T HN 0.134 nan 8.240 nan 0.000 0.428 179 L N -0.064 121.112 121.223 -0.079 0.000 2.081 179 L HA -0.170 4.170 4.340 0.000 0.000 0.212 179 L C 2.400 179.328 176.870 0.097 0.000 1.080 179 L CA 1.771 56.628 54.840 0.028 0.000 0.754 179 L CB -0.600 41.529 42.059 0.116 0.000 0.893 179 L HN 0.378 nan 8.230 nan 0.000 0.433 180 Y N 0.315 120.596 120.300 -0.033 0.000 2.200 180 Y HA -0.206 4.344 4.550 0.000 0.000 0.290 180 Y C 2.278 178.112 175.900 -0.110 0.000 1.137 180 Y CA 1.369 59.535 58.100 0.110 0.000 1.163 180 Y CB -0.236 38.242 38.460 0.030 0.000 0.988 180 Y HN -0.023 nan 8.280 nan 0.000 0.518 181 L N 0.614 121.453 121.223 -0.641 0.000 2.017 181 L HA -0.235 4.105 4.340 0.000 0.000 0.208 181 L C 2.669 179.267 176.870 -0.453 0.000 1.073 181 L CA 2.059 56.480 54.840 -0.698 0.000 0.745 181 L CB -0.652 41.035 42.059 -0.618 0.000 0.894 181 L HN 0.205 nan 8.230 nan 0.000 0.432 182 K N -0.297 119.917 120.400 -0.310 0.000 2.074 182 K HA -0.315 4.005 4.320 0.000 0.000 0.209 182 K C 2.169 178.598 176.600 -0.285 0.000 1.048 182 K CA 2.064 58.211 56.287 -0.233 0.000 0.926 182 K CB -0.222 32.188 32.500 -0.149 0.000 0.713 182 K HN 0.341 nan 8.250 nan 0.000 0.444 183 H N -0.066 118.739 119.070 -0.442 0.000 2.352 183 H HA -0.104 4.452 4.556 0.000 0.000 0.299 183 H C 1.662 176.659 175.328 -0.552 0.000 1.097 183 H CA 2.160 57.837 56.048 -0.618 0.000 1.311 183 H CB -0.173 28.955 29.762 -1.057 0.000 1.377 183 H HN 0.045 nan 8.280 nan 0.000 0.504 184 V N 0.990 120.543 119.914 -0.602 0.000 2.261 184 V HA -0.264 3.856 4.120 0.000 0.000 0.246 184 V C 2.843 178.692 176.094 -0.409 0.000 1.047 184 V CA 1.788 63.800 62.300 -0.481 0.000 1.015 184 V CB -1.450 30.156 31.823 -0.363 0.000 0.642 184 V HN 0.730 nan 8.190 nan 0.000 0.446 185 A N -0.560 122.057 122.820 -0.338 0.000 1.948 185 A HA -0.307 4.014 4.320 0.000 0.000 0.220 185 A C 2.256 179.682 177.584 -0.263 0.000 1.177 185 A CA 2.269 54.158 52.037 -0.247 0.000 0.636 185 A CB -0.465 18.411 19.000 -0.207 0.000 0.815 185 A HN 0.661 nan 8.150 nan 0.000 0.449 186 E N -2.172 117.822 120.200 -0.344 0.000 2.474 186 E HA 0.032 4.382 4.350 0.000 0.000 0.194 186 E C 0.675 177.025 176.600 -0.418 0.000 1.041 186 E CA 0.678 56.884 56.400 -0.323 0.000 0.874 186 E CB 0.123 29.652 29.700 -0.285 0.000 0.914 186 E HN 0.595 nan 8.360 nan 0.000 0.498 187 C N -0.007 118.908 119.300 -0.641 0.000 3.724 187 C HA 0.289 4.749 4.460 0.000 0.000 0.327 187 C C -0.250 174.211 174.990 -0.881 0.000 1.490 187 C CA -0.498 58.030 59.018 -0.816 0.000 1.825 187 C CB -0.108 26.901 27.740 -1.218 0.000 2.613 187 C HN 0.309 nan 8.230 nan 0.000 0.692 188 H N 1.708 120.617 119.070 -0.268 0.000 2.596 188 H HA 0.415 4.971 4.556 0.000 0.000 0.240 188 H C -0.977 174.270 175.328 -0.134 0.000 1.406 188 H CA 0.116 56.062 56.048 -0.170 0.000 1.504 188 H CB 0.258 29.930 29.762 -0.151 0.000 1.688 188 H HN 0.488 nan 8.280 nan 0.000 0.546 189 Q N -0.307 119.474 119.800 -0.031 0.000 2.456 189 Q HA 0.780 5.120 4.340 0.000 0.000 0.283 189 Q C -0.382 175.601 176.000 -0.028 0.000 1.084 189 Q CA -0.598 55.182 55.803 -0.038 0.000 0.801 189 Q CB 2.312 31.006 28.738 -0.073 0.000 1.434 189 Q HN 0.585 nan 8.270 nan 0.000 0.419 190 D N 0.000 120.386 120.400 -0.023 0.000 6.856 190 D HA 0.000 4.640 4.640 0.000 0.000 0.175 190 D CA 0.000 nan 54.000 nan 0.000 0.868 190 D CB 0.000 nan 40.800 nan 0.000 0.688 190 D HN 0.000 nan 8.370 nan 0.000 0.683