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 3luq_1_B DATA FIRST_RESID 87 DATA SEQUENCE SDERLRLFTE HAPAALAXFD REXRYLAVSR RWREDYGLGD GDILGXSHYD DATA SEQUENCE IFPEIGEEWK SVHRRGLAGE VIRVEEDCFV RADGRTQWLR WEVRPWYEGE DATA SEQUENCE GRVGGVVIFT EDIT 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 87 S HA 0.000 nan 4.470 nan 0.000 0.327 87 S C 0.000 174.580 174.600 -0.034 0.000 1.055 87 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 87 S CB 0.000 63.213 63.200 0.022 0.000 0.593 88 D N 1.286 121.666 120.400 -0.035 0.000 2.144 88 D HA 0.011 4.653 4.640 0.004 0.000 0.199 88 D C 1.674 177.875 176.300 -0.164 0.000 0.984 88 D CA 1.417 55.340 54.000 -0.129 0.000 0.834 88 D CB -0.086 40.674 40.800 -0.066 0.000 0.955 88 D HN 0.473 nan 8.370 nan 0.000 0.465 89 E N 0.687 120.834 120.200 -0.087 0.000 2.110 89 E HA -0.132 4.221 4.350 0.004 0.000 0.193 89 E C 1.985 178.549 176.600 -0.060 0.000 0.988 89 E CA 0.707 57.066 56.400 -0.069 0.000 0.804 89 E CB -0.070 29.610 29.700 -0.033 0.000 0.745 89 E HN 0.181 nan 8.360 nan 0.000 0.458 90 R N -0.410 120.056 120.500 -0.057 0.000 2.081 90 R HA -0.132 4.210 4.340 0.004 0.000 0.235 90 R C 2.169 178.444 176.300 -0.042 0.000 1.131 90 R CA 1.323 57.401 56.100 -0.037 0.000 0.960 90 R CB -0.300 29.969 30.300 -0.051 0.000 0.856 90 R HN 0.173 nan 8.270 nan 0.000 0.436 91 L N 0.442 121.588 121.223 -0.129 0.000 2.056 91 L HA -0.146 4.197 4.340 0.004 0.000 0.207 91 L C 3.187 179.984 176.870 -0.121 0.000 1.078 91 L CA 2.325 57.067 54.840 -0.164 0.000 0.749 91 L CB -0.652 41.176 42.059 -0.384 0.000 0.901 91 L HN 0.256 nan 8.230 nan 0.000 0.433 92 R N -0.140 120.253 120.500 -0.177 0.000 2.081 92 R HA -0.038 4.305 4.340 0.004 0.000 0.235 92 R C 2.295 178.531 176.300 -0.108 0.000 1.131 92 R CA 2.052 58.047 56.100 -0.174 0.000 0.960 92 R CB -2.056 28.140 30.300 -0.173 0.000 0.856 92 R HN 0.358 nan 8.270 nan 0.000 0.436 93 L N -0.820 120.386 121.223 -0.030 0.000 2.083 93 L HA 0.189 4.532 4.340 0.004 0.000 0.209 93 L C 2.681 179.620 176.870 0.116 0.000 1.083 93 L CA 2.456 57.326 54.840 0.050 0.000 0.752 93 L CB -1.511 40.621 42.059 0.122 0.000 0.899 93 L HN 0.593 nan 8.230 nan 0.000 0.433 94 F N 0.815 120.742 119.950 -0.038 0.000 2.102 94 F HA -0.191 4.337 4.527 0.001 0.000 0.298 94 F C 2.584 178.347 175.800 -0.061 0.000 1.105 94 F CA 2.413 60.397 58.000 -0.027 0.000 1.239 94 F CB -0.536 38.429 39.000 -0.057 0.000 0.991 94 F HN 0.201 nan 8.300 nan 0.000 0.474 95 T N -0.355 114.186 114.554 -0.022 0.000 2.746 95 T HA -0.206 4.147 4.350 0.004 0.000 0.267 95 T C 1.778 176.336 174.700 -0.236 0.000 1.039 95 T CA 1.699 63.703 62.100 -0.159 0.000 1.142 95 T CB -0.341 68.427 68.868 -0.167 0.000 0.866 95 T HN 0.330 nan 8.240 nan 0.000 0.444 96 E N -0.062 119.970 120.200 -0.280 0.000 2.204 96 E HA -0.121 4.231 4.350 0.004 0.000 0.195 96 E C 1.202 177.513 176.600 -0.481 0.000 0.990 96 E CA 0.756 56.913 56.400 -0.406 0.000 0.821 96 E CB 0.096 29.486 29.700 -0.518 0.000 0.750 96 E HN 0.540 nan 8.360 nan 0.000 0.477 97 H N -1.270 117.716 119.070 -0.139 0.000 2.487 97 H HA 0.350 4.908 4.556 0.003 0.000 0.290 97 H C -0.312 174.909 175.328 -0.179 0.000 1.081 97 H CA 0.037 56.007 56.048 -0.130 0.000 1.116 97 H CB 0.193 29.891 29.762 -0.107 0.000 1.560 97 H HN 0.015 nan 8.280 nan 0.000 0.548 98 A N 2.722 125.448 122.820 -0.158 0.000 2.450 98 A HA 0.208 4.531 4.320 0.004 0.000 0.255 98 A C -0.879 176.670 177.584 -0.059 0.000 1.096 98 A CA -1.007 50.918 52.037 -0.187 0.000 0.778 98 A CB 0.690 19.559 19.000 -0.219 0.000 1.031 98 A HN 0.077 nan 8.150 nan 0.000 0.494 99 P HA -0.048 nan 4.420 nan 0.000 0.217 99 P C 0.809 178.145 177.300 0.060 0.000 1.150 99 P CA 1.718 64.824 63.100 0.011 0.000 0.832 99 P CB 0.050 31.752 31.700 0.003 0.000 0.787 100 A N 0.136 123.006 122.820 0.083 0.000 2.257 100 A HA 0.589 4.912 4.320 0.004 0.000 0.290 100 A C 0.186 177.915 177.584 0.241 0.000 1.201 100 A CA -0.097 52.057 52.037 0.195 0.000 0.863 100 A CB -0.227 18.941 19.000 0.278 0.000 1.256 100 A HN 0.151 nan 8.150 nan 0.000 0.506 101 A N 0.113 123.144 122.820 0.351 0.000 2.343 101 A HA 0.578 4.901 4.320 0.004 0.000 0.305 101 A C -0.482 177.456 177.584 0.590 0.000 1.308 101 A CA -0.061 52.239 52.037 0.439 0.000 0.949 101 A CB -0.493 18.743 19.000 0.394 0.000 1.148 101 A HN 0.687 nan 8.150 nan 0.000 0.545 102 L N 2.256 123.709 121.223 0.383 0.000 2.410 102 L HA 0.768 5.111 4.340 0.004 0.000 0.270 102 L C 0.122 176.797 176.870 -0.324 0.000 0.983 102 L CA -0.385 54.534 54.840 0.133 0.000 0.822 102 L CB 2.079 44.162 42.059 0.040 0.000 1.285 102 L HN 0.817 nan 8.230 nan 0.000 0.409 106 D N 0.262 120.798 120.400 0.225 0.000 2.478 106 D HA 0.311 4.954 4.640 0.004 0.000 0.269 106 D C 0.873 177.200 176.300 0.045 0.000 1.232 106 D CA -0.462 53.639 54.000 0.170 0.000 1.059 106 D CB 0.564 41.441 40.800 0.127 0.000 1.104 106 D HN 0.535 nan 8.370 nan 0.000 0.566 107 R N -0.759 119.729 120.500 -0.019 0.000 2.193 107 R HA -0.011 4.331 4.340 0.004 0.000 0.229 107 R C 0.351 176.635 176.300 -0.026 0.000 1.110 107 R CA 0.912 56.975 56.100 -0.062 0.000 0.988 107 R CB 0.031 30.283 30.300 -0.080 0.000 0.871 107 R HN 0.561 nan 8.270 nan 0.000 0.458 111 Y N 2.400 122.712 120.300 0.020 0.000 2.620 111 Y HA 0.037 4.589 4.550 0.003 0.000 0.330 111 Y C 1.395 177.159 175.900 -0.226 0.000 1.186 111 Y CA 0.365 58.282 58.100 -0.306 0.000 1.467 111 Y CB 0.525 38.813 38.460 -0.286 0.000 1.262 111 Y HN 0.466 nan 8.280 nan 0.000 0.550 112 L N 2.258 123.387 121.223 -0.156 0.000 2.388 112 L HA 0.423 4.766 4.340 0.004 0.000 0.209 112 L C 0.659 177.420 176.870 -0.183 0.000 1.061 112 L CA 0.226 54.987 54.840 -0.131 0.000 0.834 112 L CB 0.090 42.066 42.059 -0.138 0.000 1.029 112 L HN 0.636 nan 8.230 nan 0.000 0.473 113 A N -0.135 122.527 122.820 -0.263 0.000 2.549 113 A HA 0.726 5.049 4.320 0.004 0.000 0.297 113 A C -1.312 176.069 177.584 -0.338 0.000 1.061 113 A CA -0.390 51.484 52.037 -0.272 0.000 0.690 113 A CB 1.949 20.788 19.000 -0.268 0.000 1.287 113 A HN -0.176 nan 8.150 nan 0.000 0.402 114 V N 1.126 120.856 119.914 -0.305 0.000 2.841 114 V HA 0.674 4.797 4.120 0.004 0.000 0.310 114 V C 0.555 176.525 176.094 -0.207 0.000 1.090 114 V CA -0.274 61.828 62.300 -0.330 0.000 0.930 114 V CB 1.917 33.540 31.823 -0.334 0.000 1.014 114 V HN 1.318 nan 8.190 nan 0.000 0.425 115 S N 3.408 119.031 115.700 -0.127 0.000 2.614 115 S HA 0.518 4.991 4.470 0.004 0.000 0.265 115 S C 1.416 176.045 174.600 0.049 0.000 1.303 115 S CA 0.414 58.593 58.200 -0.035 0.000 1.000 115 S CB 1.514 64.733 63.200 0.032 0.000 0.935 115 S HN 1.193 nan 8.310 nan 0.000 0.551 116 R N 1.052 121.573 120.500 0.035 0.000 2.081 116 R HA 0.011 4.353 4.340 0.004 0.000 0.235 116 R C 2.824 179.189 176.300 0.109 0.000 1.131 116 R CA 2.338 58.472 56.100 0.056 0.000 0.960 116 R CB -2.277 28.043 30.300 0.033 0.000 0.856 116 R HN 0.997 nan 8.270 nan 0.000 0.436 117 R N -0.289 120.290 120.500 0.131 0.000 2.096 117 R HA -0.089 4.253 4.340 0.004 0.000 0.235 117 R C 2.205 178.637 176.300 0.219 0.000 1.127 117 R CA 1.656 57.844 56.100 0.147 0.000 0.968 117 R CB -1.642 28.744 30.300 0.143 0.000 0.861 117 R HN 0.852 nan 8.270 nan 0.000 0.440 118 W N 1.476 122.836 121.300 0.100 0.000 2.358 118 W HA -0.146 4.515 4.660 0.001 0.000 0.303 118 W C 1.951 178.578 176.519 0.181 0.000 1.208 118 W CA 1.737 59.181 57.345 0.166 0.000 1.274 118 W CB -0.229 29.247 29.460 0.026 0.000 1.138 118 W HN 0.337 nan 8.180 nan 0.000 0.515 119 R N 0.163 120.880 120.500 0.361 0.000 2.073 119 R HA -0.178 4.165 4.340 0.004 0.000 0.234 119 R C 2.153 178.543 176.300 0.151 0.000 1.134 119 R CA 1.948 58.185 56.100 0.230 0.000 0.952 119 R CB -0.613 29.755 30.300 0.113 0.000 0.850 119 R HN 0.194 nan 8.270 nan 0.000 0.433 120 E N 0.405 120.673 120.200 0.112 0.000 2.031 120 E HA -0.174 4.178 4.350 0.004 0.000 0.193 120 E C 1.652 178.265 176.600 0.022 0.000 0.994 120 E CA 1.519 57.953 56.400 0.058 0.000 0.800 120 E CB 0.023 29.751 29.700 0.046 0.000 0.752 120 E HN 0.243 nan 8.360 nan 0.000 0.447 121 D N -0.491 119.911 120.400 0.003 0.000 2.144 121 D HA -0.147 4.495 4.640 0.004 0.000 0.199 121 D C 1.192 177.332 176.300 -0.268 0.000 0.984 121 D CA 1.144 55.058 54.000 -0.144 0.000 0.834 121 D CB -0.107 40.574 40.800 -0.198 0.000 0.955 121 D HN 0.281 nan 8.370 nan 0.000 0.465 122 Y N -0.171 120.001 120.300 -0.214 0.000 2.466 122 Y HA 0.288 4.839 4.550 0.002 0.000 0.272 122 Y C 1.588 177.529 175.900 0.069 0.000 1.169 122 Y CA 0.156 58.179 58.100 -0.128 0.000 1.285 122 Y CB 0.374 38.694 38.460 -0.233 0.000 1.078 122 Y HN -0.026 nan 8.280 nan 0.000 0.523 123 G N 0.600 109.476 108.800 0.127 0.000 2.305 123 G HA2 -0.281 3.682 3.960 0.004 0.000 0.287 123 G HA3 -0.281 3.682 3.960 0.004 0.000 0.287 123 G C 0.414 175.368 174.900 0.090 0.000 1.036 123 G CA 0.478 45.631 45.100 0.089 0.000 0.887 123 G HN 0.267 nan 8.290 nan 0.000 0.505 124 L N -0.146 121.145 121.223 0.112 0.000 2.477 124 L HA 0.488 4.830 4.340 0.004 0.000 0.220 124 L C 1.882 178.759 176.870 0.011 0.000 1.106 124 L CA 1.248 56.122 54.840 0.056 0.000 0.851 124 L CB -1.239 40.857 42.059 0.061 0.000 0.994 124 L HN 1.597 nan 8.230 nan 0.000 0.462 125 G N 0.146 108.957 108.800 0.019 0.000 2.795 125 G HA2 -0.251 3.712 3.960 0.004 0.000 0.664 125 G HA3 -0.251 3.712 3.960 0.004 0.000 0.664 125 G C -0.104 174.789 174.900 -0.011 0.000 1.381 125 G CA -0.068 45.032 45.100 0.000 0.000 0.853 125 G HN 0.260 nan 8.290 nan 0.000 0.545 126 D N 0.267 120.659 120.400 -0.015 0.000 2.349 126 D HA 0.362 5.004 4.640 0.004 0.000 0.224 126 D C 1.640 177.919 176.300 -0.034 0.000 1.029 126 D CA 0.968 54.955 54.000 -0.022 0.000 0.879 126 D CB 0.172 40.963 40.800 -0.015 0.000 0.906 126 D HN 0.737 nan 8.370 nan 0.000 0.528 127 G N 0.318 109.096 108.800 -0.037 0.000 2.572 127 G HA2 0.051 4.014 3.960 0.004 0.000 0.261 127 G HA3 0.051 4.014 3.960 0.004 0.000 0.261 127 G C -0.251 174.615 174.900 -0.056 0.000 1.197 127 G CA -0.574 44.501 45.100 -0.040 0.000 0.870 127 G HN 0.045 nan 8.290 nan 0.000 0.548 128 D N 0.294 120.665 120.400 -0.049 0.000 2.358 128 D HA 0.018 4.661 4.640 0.004 0.000 0.258 128 D C 1.247 177.511 176.300 -0.061 0.000 1.223 128 D CA -0.183 53.783 54.000 -0.057 0.000 0.886 128 D CB 0.618 41.393 40.800 -0.041 0.000 1.120 128 D HN 0.348 nan 8.370 nan 0.000 0.482 129 I N 1.939 122.454 120.570 -0.091 0.000 3.974 129 I HA 0.237 4.410 4.170 0.004 0.000 0.334 129 I C 0.635 176.727 176.117 -0.041 0.000 1.437 129 I CA -0.690 60.559 61.300 -0.087 0.000 1.113 129 I CB 0.044 37.932 38.000 -0.187 0.000 1.063 129 I HN 0.164 nan 8.210 nan 0.000 0.400 130 L N 3.463 124.663 121.223 -0.039 0.000 2.513 130 L HA 0.627 4.969 4.340 0.004 0.000 0.272 130 L C 0.601 177.490 176.870 0.031 0.000 1.187 130 L CA 1.156 55.992 54.840 -0.007 0.000 0.895 130 L CB -0.224 41.818 42.059 -0.030 0.000 1.147 130 L HN 0.551 nan 8.230 nan 0.000 0.483 134 H N 3.239 122.299 119.070 -0.015 0.000 2.387 134 H HA -0.088 4.471 4.556 0.004 0.000 0.299 134 H C 0.833 176.281 175.328 0.201 0.000 1.090 134 H CA 2.346 58.450 56.048 0.093 0.000 1.332 134 H CB 0.009 29.569 29.762 -0.337 0.000 1.386 134 H HN 0.779 nan 8.280 nan 0.000 0.516 135 Y N 1.289 121.699 120.300 0.183 0.000 2.224 135 Y HA -0.155 4.396 4.550 0.003 0.000 0.289 135 Y C 2.371 178.326 175.900 0.093 0.000 1.146 135 Y CA 0.862 59.039 58.100 0.128 0.000 1.182 135 Y CB -0.569 37.955 38.460 0.107 0.000 0.983 135 Y HN 0.271 nan 8.280 nan 0.000 0.524 136 D N -0.056 120.471 120.400 0.212 0.000 2.117 136 D HA -0.138 4.504 4.640 0.004 0.000 0.198 136 D C 2.322 178.638 176.300 0.028 0.000 0.982 136 D CA 1.203 55.269 54.000 0.111 0.000 0.828 136 D CB -0.408 40.445 40.800 0.089 0.000 0.967 136 D HN 0.301 nan 8.370 nan 0.000 0.464 137 I N -0.507 120.054 120.570 -0.015 0.000 2.286 137 I HA -0.191 3.982 4.170 0.004 0.000 0.248 137 I C 0.215 175.984 176.117 -0.581 0.000 1.115 137 I CA 0.833 61.961 61.300 -0.288 0.000 1.392 137 I CB -0.042 37.756 38.000 -0.337 0.000 1.065 137 I HN -0.156 nan 8.210 nan 0.000 0.418 138 F N 1.335 121.263 119.950 -0.036 0.000 2.430 138 F HA 0.328 4.859 4.527 0.007 0.000 0.362 138 F C -1.830 173.988 175.800 0.031 0.000 1.103 138 F CA -1.960 56.024 58.000 -0.028 0.000 1.045 138 F CB 0.785 39.725 39.000 -0.100 0.000 1.276 138 F HN -0.180 nan 8.300 nan 0.000 0.444 139 P HA -0.055 nan 4.420 nan 0.000 0.252 139 P C 0.901 178.261 177.300 0.100 0.000 1.218 139 P CA 0.660 63.831 63.100 0.117 0.000 0.807 139 P CB 0.358 32.096 31.700 0.065 0.000 1.072 140 E N 0.592 120.861 120.200 0.115 0.000 2.502 140 E HA -0.004 4.348 4.350 0.004 0.000 0.194 140 E C 0.630 177.285 176.600 0.093 0.000 1.062 140 E CA -0.226 56.224 56.400 0.084 0.000 0.867 140 E CB -0.731 29.012 29.700 0.072 0.000 0.888 140 E HN 0.288 nan 8.360 nan 0.000 0.510 141 I N 2.223 122.875 120.570 0.135 0.000 2.683 141 I HA 0.006 4.179 4.170 0.004 0.000 0.286 141 I C 1.163 177.346 176.117 0.110 0.000 1.175 141 I CA 0.374 61.773 61.300 0.166 0.000 1.429 141 I CB 0.673 38.819 38.000 0.243 0.000 1.371 141 I HN 0.038 nan 8.210 nan 0.000 0.569 142 G N 4.323 113.204 108.800 0.135 0.000 2.599 142 G HA2 0.040 4.003 3.960 0.004 0.000 0.264 142 G HA3 0.040 4.003 3.960 0.004 0.000 0.264 142 G C 0.716 175.573 174.900 -0.072 0.000 1.200 142 G CA -0.327 44.775 45.100 0.002 0.000 0.896 142 G HN 0.680 nan 8.290 nan 0.000 0.536 143 E N 0.078 120.207 120.200 -0.119 0.000 2.268 143 E HA -0.098 4.255 4.350 0.004 0.000 0.195 143 E C 2.367 178.846 176.600 -0.202 0.000 0.995 143 E CA 0.793 57.110 56.400 -0.139 0.000 0.836 143 E CB 0.144 29.776 29.700 -0.113 0.000 0.763 143 E HN 0.632 nan 8.360 nan 0.000 0.491 144 E N -0.599 119.408 120.200 -0.321 0.000 2.051 144 E HA -0.182 4.170 4.350 0.004 0.000 0.192 144 E C 1.944 178.168 176.600 -0.628 0.000 0.991 144 E CA 1.370 57.453 56.400 -0.528 0.000 0.799 144 E CB -0.662 28.555 29.700 -0.805 0.000 0.748 144 E HN 0.391 nan 8.360 nan 0.000 0.449 145 W N 1.602 122.770 121.300 -0.219 0.000 2.388 145 W HA -0.024 4.635 4.660 -0.002 0.000 0.294 145 W C 2.083 178.236 176.519 -0.610 0.000 1.212 145 W CA 0.325 57.400 57.345 -0.449 0.000 1.271 145 W CB -0.031 29.186 29.460 -0.406 0.000 1.126 145 W HN -0.058 nan 8.180 nan 0.000 0.535 146 K N 0.602 120.917 120.400 -0.141 0.000 2.057 146 K HA -0.156 4.166 4.320 0.004 0.000 0.207 146 K C 2.136 178.722 176.600 -0.023 0.000 1.049 146 K CA 1.900 58.149 56.287 -0.063 0.000 0.931 146 K CB -0.935 31.490 32.500 -0.125 0.000 0.714 146 K HN 0.225 nan 8.250 nan 0.000 0.440 147 S N 1.069 116.731 115.700 -0.065 0.000 2.368 147 S HA -0.098 4.375 4.470 0.004 0.000 0.225 147 S C 2.286 176.898 174.600 0.019 0.000 1.030 147 S CA 1.117 59.302 58.200 -0.025 0.000 0.999 147 S CB -0.726 62.442 63.200 -0.053 0.000 0.844 147 S HN 0.011 nan 8.310 nan 0.000 0.459 148 V N 2.378 122.292 119.914 0.001 0.000 2.343 148 V HA -0.164 3.958 4.120 0.004 0.000 0.247 148 V C 2.748 178.950 176.094 0.180 0.000 1.051 148 V CA 2.054 64.421 62.300 0.112 0.000 1.036 148 V CB -0.950 30.983 31.823 0.183 0.000 0.654 148 V HN 0.572 nan 8.190 nan 0.000 0.451 149 H N 0.195 119.359 119.070 0.157 0.000 2.353 149 H HA -0.064 4.494 4.556 0.003 0.000 0.300 149 H C 2.503 177.875 175.328 0.073 0.000 1.090 149 H CA 1.520 57.627 56.048 0.099 0.000 1.327 149 H CB -0.318 29.500 29.762 0.094 0.000 1.383 149 H HN 0.341 nan 8.280 nan 0.000 0.508 150 R N 0.517 121.136 120.500 0.198 0.000 2.096 150 R HA -0.077 4.266 4.340 0.004 0.000 0.235 150 R C 2.515 178.866 176.300 0.086 0.000 1.127 150 R CA 0.961 57.130 56.100 0.115 0.000 0.968 150 R CB -0.030 30.318 30.300 0.080 0.000 0.861 150 R HN 0.248 nan 8.270 nan 0.000 0.440 151 R N -0.635 119.923 120.500 0.098 0.000 2.081 151 R HA -0.092 4.251 4.340 0.004 0.000 0.235 151 R C 2.344 178.697 176.300 0.089 0.000 1.131 151 R CA 1.417 57.570 56.100 0.087 0.000 0.960 151 R CB -0.465 29.897 30.300 0.104 0.000 0.856 151 R HN 0.318 nan 8.270 nan 0.000 0.436 152 G N 0.685 109.555 108.800 0.117 0.000 2.422 152 G HA2 -0.218 3.745 3.960 0.004 0.000 0.218 152 G HA3 -0.218 3.745 3.960 0.004 0.000 0.218 152 G C 1.334 176.245 174.900 0.018 0.000 1.146 152 G CA 0.432 45.590 45.100 0.096 0.000 0.769 152 G HN 0.168 nan 8.290 nan 0.000 0.547 153 L N 0.644 121.871 121.223 0.006 0.000 2.362 153 L HA 0.049 4.391 4.340 0.004 0.000 0.219 153 L C 2.864 179.700 176.870 -0.057 0.000 1.134 153 L CA 0.623 55.427 54.840 -0.060 0.000 0.807 153 L CB -0.107 41.928 42.059 -0.040 0.000 0.927 153 L HN 0.298 nan 8.230 nan 0.000 0.447 154 A N -0.528 122.287 122.820 -0.008 0.000 2.307 154 A HA 0.401 4.724 4.320 0.004 0.000 0.218 154 A C 1.673 179.267 177.584 0.017 0.000 1.228 154 A CA 0.602 52.641 52.037 0.003 0.000 0.857 154 A CB -0.301 18.713 19.000 0.023 0.000 0.897 154 A HN 0.480 nan 8.150 nan 0.000 0.495 155 G N -0.716 108.085 108.800 0.002 0.000 2.175 155 G HA2 -0.243 3.719 3.960 0.004 0.000 0.244 155 G HA3 -0.243 3.719 3.960 0.004 0.000 0.244 155 G C 0.026 174.979 174.900 0.088 0.000 0.982 155 G CA 0.284 45.413 45.100 0.048 0.000 0.641 155 G HN 0.677 nan 8.290 nan 0.000 0.527 156 E N 0.373 120.619 120.200 0.077 0.000 2.338 156 E HA 0.447 4.799 4.350 0.004 0.000 0.272 156 E C 0.196 176.862 176.600 0.111 0.000 1.029 156 E CA -0.489 55.966 56.400 0.092 0.000 0.872 156 E CB 0.913 30.667 29.700 0.089 0.000 1.015 156 E HN 0.112 nan 8.360 nan 0.000 0.417 157 V N 6.810 126.790 119.914 0.110 0.000 2.385 157 V HA 0.249 4.372 4.120 0.004 0.000 0.269 157 V C 0.108 176.270 176.094 0.113 0.000 1.043 157 V CA -0.260 62.112 62.300 0.121 0.000 0.906 157 V CB 0.468 32.355 31.823 0.107 0.000 0.995 157 V HN 0.527 nan 8.190 nan 0.000 0.467 158 I N 5.895 126.553 120.570 0.147 0.000 2.389 158 I HA 0.640 4.813 4.170 0.004 0.000 0.288 158 I C -0.097 176.048 176.117 0.047 0.000 0.999 158 I CA -0.623 60.749 61.300 0.121 0.000 1.129 158 I CB 1.670 39.813 38.000 0.237 0.000 1.288 158 I HN 0.604 nan 8.210 nan 0.000 0.444 159 R N 5.569 126.017 120.500 -0.087 0.000 2.575 159 R HA 0.739 5.081 4.340 0.004 0.000 0.293 159 R C -2.165 173.908 176.300 -0.379 0.000 0.983 159 R CA -0.497 55.486 56.100 -0.195 0.000 0.887 159 R CB 2.294 32.575 30.300 -0.032 0.000 1.184 159 R HN 0.448 nan 8.270 nan 0.000 0.445 160 V N 4.960 124.460 119.914 -0.690 0.000 2.407 160 V HA 0.206 4.328 4.120 0.004 0.000 0.291 160 V C 0.568 176.482 176.094 -0.298 0.000 1.018 160 V CA -0.652 61.314 62.300 -0.556 0.000 0.842 160 V CB 1.617 32.932 31.823 -0.847 0.000 0.996 160 V HN 0.915 nan 8.190 nan 0.000 0.426 161 E N 3.185 123.315 120.200 -0.117 0.000 2.047 161 E HA -0.096 4.257 4.350 0.004 0.000 0.191 161 E C 0.380 177.005 176.600 0.043 0.000 0.987 161 E CA 0.982 57.373 56.400 -0.016 0.000 0.799 161 E CB 0.320 30.023 29.700 0.005 0.000 0.752 161 E HN 0.883 nan 8.360 nan 0.000 0.449 162 E N 1.349 121.589 120.200 0.067 0.000 2.255 162 E HA 0.410 4.763 4.350 0.004 0.000 0.256 162 E C -0.990 175.730 176.600 0.199 0.000 0.887 162 E CA -0.476 56.032 56.400 0.181 0.000 0.782 162 E CB 1.732 31.547 29.700 0.193 0.000 1.214 162 E HN -0.190 nan 8.360 nan 0.000 0.417 163 D N 2.165 122.721 120.400 0.259 0.000 2.350 163 D HA 0.336 4.979 4.640 0.004 0.000 0.245 163 D C -1.450 174.849 176.300 -0.002 0.000 1.036 163 D CA -0.540 53.560 54.000 0.167 0.000 0.848 163 D CB 2.199 43.260 40.800 0.434 0.000 1.307 163 D HN 0.483 nan 8.370 nan 0.000 0.469 164 C N 4.370 123.436 119.300 -0.390 0.000 2.379 164 C HA 0.714 5.177 4.460 0.004 0.000 0.323 164 C C -1.165 173.340 174.990 -0.808 0.000 1.262 164 C CA -0.568 58.028 59.018 -0.703 0.000 1.581 164 C CB -0.771 26.452 27.740 -0.861 0.000 2.221 164 C HN 0.447 nan 8.230 nan 0.000 0.497 165 F N 4.782 124.561 119.950 -0.284 0.000 2.507 165 F HA 0.502 5.031 4.527 0.003 0.000 0.325 165 F C 0.358 176.026 175.800 -0.221 0.000 1.116 165 F CA -0.710 57.187 58.000 -0.173 0.000 0.930 165 F CB 1.479 40.435 39.000 -0.074 0.000 1.146 165 F HN 0.278 nan 8.300 nan 0.000 0.447 166 V N 3.918 123.814 119.914 -0.029 0.000 2.811 166 V HA 0.352 4.475 4.120 0.004 0.000 0.302 166 V C 0.244 176.344 176.094 0.011 0.000 1.063 166 V CA -0.458 61.813 62.300 -0.048 0.000 1.088 166 V CB 1.012 32.802 31.823 -0.054 0.000 0.982 166 V HN 0.697 nan 8.190 nan 0.000 0.485 167 R N 1.951 122.446 120.500 -0.009 0.000 2.803 167 R HA 0.604 4.947 4.340 0.004 0.000 0.276 167 R C 0.953 177.251 176.300 -0.005 0.000 0.978 167 R CA -0.278 55.820 56.100 -0.004 0.000 0.939 167 R CB 1.724 32.019 30.300 -0.009 0.000 1.179 167 R HN 0.756 nan 8.270 nan 0.000 0.472 168 A N 0.936 123.752 122.820 -0.007 0.000 2.019 168 A HA -0.184 4.138 4.320 0.004 0.000 0.219 168 A C 1.512 179.094 177.584 -0.004 0.000 1.164 168 A CA 1.559 53.593 52.037 -0.005 0.000 0.644 168 A CB -0.271 18.724 19.000 -0.008 0.000 0.805 168 A HN 0.734 nan 8.150 nan 0.000 0.449 169 D N -1.055 119.343 120.400 -0.004 0.000 2.264 169 D HA 0.019 4.661 4.640 0.004 0.000 0.208 169 D C 1.492 177.796 176.300 0.006 0.000 0.966 169 D CA 1.508 55.508 54.000 0.001 0.000 0.864 169 D CB -0.124 40.677 40.800 0.002 0.000 0.933 169 D HN 0.604 nan 8.370 nan 0.000 0.499 170 G N 0.575 109.378 108.800 0.005 0.000 2.157 170 G HA2 -0.279 3.684 3.960 0.004 0.000 0.239 170 G HA3 -0.279 3.684 3.960 0.004 0.000 0.239 170 G C 0.103 175.013 174.900 0.017 0.000 0.982 170 G CA 0.031 45.136 45.100 0.009 0.000 0.650 170 G HN 0.381 nan 8.290 nan 0.000 0.527 171 R N 0.759 121.270 120.500 0.017 0.000 2.387 171 R HA 0.550 4.892 4.340 0.004 0.000 0.314 171 R C -0.227 176.075 176.300 0.002 0.000 0.958 171 R CA -0.542 55.580 56.100 0.036 0.000 0.846 171 R CB 1.250 31.583 30.300 0.055 0.000 1.147 171 R HN 0.111 nan 8.270 nan 0.000 0.447 172 T N 3.012 117.550 114.554 -0.026 0.000 2.916 172 T HA -0.001 4.352 4.350 0.004 0.000 0.303 172 T C -0.050 174.540 174.700 -0.182 0.000 1.025 172 T CA 0.190 62.145 62.100 -0.241 0.000 1.142 172 T CB 0.707 69.277 68.868 -0.497 0.000 0.947 172 T HN 0.430 nan 8.240 nan 0.000 0.544 173 Q N 2.406 122.065 119.800 -0.233 0.000 2.337 173 Q HA 0.364 4.706 4.340 0.004 0.000 0.266 173 Q C -1.397 174.581 176.000 -0.036 0.000 1.023 173 Q CA -0.794 55.027 55.803 0.030 0.000 0.829 173 Q CB 1.378 30.156 28.738 0.066 0.000 1.306 173 Q HN 0.663 nan 8.270 nan 0.000 0.449 174 W N 3.887 125.260 121.300 0.122 0.000 2.689 174 W HA 0.524 5.193 4.660 0.015 0.000 0.340 174 W C -0.974 175.637 176.519 0.155 0.000 1.060 174 W CA -0.692 56.736 57.345 0.138 0.000 1.218 174 W CB 1.829 31.339 29.460 0.083 0.000 1.410 174 W HN 0.459 nan 8.180 nan 0.000 0.528 175 L N 1.825 123.304 121.223 0.427 0.000 2.371 175 L HA 0.537 4.880 4.340 0.004 0.000 0.262 175 L C -0.262 176.802 176.870 0.323 0.000 1.006 175 L CA -1.121 53.923 54.840 0.340 0.000 0.818 175 L CB 2.165 44.476 42.059 0.419 0.000 1.354 175 L HN 0.318 nan 8.230 nan 0.000 0.415 176 R N 2.693 123.317 120.500 0.206 0.000 2.445 176 R HA 0.638 4.981 4.340 0.004 0.000 0.308 176 R C -1.727 174.641 176.300 0.113 0.000 0.961 176 R CA -0.514 55.665 56.100 0.132 0.000 0.862 176 R CB 1.545 31.917 30.300 0.119 0.000 1.144 176 R HN 0.740 nan 8.270 nan 0.000 0.447 177 W N 2.457 123.772 121.300 0.025 0.000 3.167 177 W HA 0.512 5.186 4.660 0.023 0.000 0.324 177 W C -1.645 174.987 176.519 0.188 0.000 1.230 177 W CA -0.815 56.524 57.345 -0.010 0.000 1.184 177 W CB 1.040 30.505 29.460 0.008 0.000 1.414 177 W HN 0.549 nan 8.180 nan 0.000 0.551 178 E N 1.464 122.012 120.200 0.580 0.000 2.272 178 E HA 0.564 4.916 4.350 0.004 0.000 0.269 178 E C -1.917 175.022 176.600 0.564 0.000 0.877 178 E CA -0.728 55.968 56.400 0.493 0.000 0.755 178 E CB 3.011 32.980 29.700 0.449 0.000 1.192 178 E HN 0.316 nan 8.360 nan 0.000 0.422 179 V N 4.431 124.647 119.914 0.504 0.000 2.531 179 V HA 0.634 4.756 4.120 0.004 0.000 0.301 179 V C -0.718 175.550 176.094 0.290 0.000 1.034 179 V CA -0.632 61.915 62.300 0.411 0.000 0.865 179 V CB 1.555 33.664 31.823 0.478 0.000 0.995 179 V HN 0.749 nan 8.190 nan 0.000 0.424 180 R N 4.685 125.322 120.500 0.229 0.000 2.692 180 R HA 0.696 5.039 4.340 0.004 0.000 0.269 180 R C -3.264 173.114 176.300 0.131 0.000 1.030 180 R CA -1.780 54.424 56.100 0.173 0.000 0.882 180 R CB 1.723 32.127 30.300 0.172 0.000 1.250 180 R HN 0.366 nan 8.270 nan 0.000 0.465 181 P HA 0.113 nan 4.420 nan 0.000 0.274 181 P C -0.798 176.501 177.300 -0.001 0.000 1.231 181 P CA -0.276 62.759 63.100 -0.109 0.000 0.790 181 P CB 0.520 32.050 31.700 -0.283 0.000 0.951 182 W N 1.723 122.889 121.300 -0.223 0.000 2.864 182 W HA 0.550 5.211 4.660 0.002 0.000 0.343 182 W C -2.229 174.111 176.519 -0.298 0.000 1.109 182 W CA -1.102 56.164 57.345 -0.131 0.000 1.192 182 W CB 0.416 29.843 29.460 -0.054 0.000 1.426 182 W HN 0.272 nan 8.180 nan 0.000 0.529 183 Y N 1.617 122.041 120.300 0.206 0.000 2.409 183 Y HA 0.255 4.807 4.550 0.003 0.000 0.343 183 Y C 0.541 176.525 175.900 0.140 0.000 0.973 183 Y CA -0.817 57.282 58.100 -0.002 0.000 1.064 183 Y CB 2.106 40.582 38.460 0.026 0.000 1.207 183 Y HN 0.414 nan 8.280 nan 0.000 0.452 184 E N 0.637 120.897 120.200 0.099 0.000 2.391 184 E HA 0.151 4.503 4.350 0.004 0.000 0.255 184 E C 1.010 177.716 176.600 0.177 0.000 1.187 184 E CA 0.291 56.800 56.400 0.182 0.000 0.941 184 E CB 0.619 30.352 29.700 0.055 0.000 1.010 184 E HN 0.965 nan 8.360 nan 0.000 0.458 185 G N 0.406 109.294 108.800 0.146 0.000 2.535 185 G HA2 -0.300 3.662 3.960 0.004 0.000 0.218 185 G HA3 -0.300 3.662 3.960 0.004 0.000 0.218 185 G C 1.351 176.291 174.900 0.066 0.000 1.122 185 G CA 1.106 46.264 45.100 0.098 0.000 0.769 185 G HN 0.658 nan 8.290 nan 0.000 0.549 186 E N 0.293 120.531 120.200 0.064 0.000 2.077 186 E HA 0.239 4.592 4.350 0.004 0.000 0.193 186 E C 1.456 178.075 176.600 0.032 0.000 0.989 186 E CA 1.000 57.425 56.400 0.042 0.000 0.800 186 E CB -0.445 29.275 29.700 0.034 0.000 0.746 186 E HN 0.601 nan 8.360 nan 0.000 0.452 187 G N -1.375 107.450 108.800 0.041 0.000 2.530 187 G HA2 0.615 4.577 3.960 0.004 0.000 0.316 187 G HA3 0.615 4.577 3.960 0.004 0.000 0.316 187 G C -0.330 174.659 174.900 0.148 0.000 1.298 187 G CA 0.332 45.489 45.100 0.095 0.000 0.948 187 G HN 0.693 nan 8.290 nan 0.000 0.486 188 R N 0.730 121.302 120.500 0.120 0.000 2.873 188 R HA 0.835 5.178 4.340 0.004 0.000 0.264 188 R C -0.153 176.117 176.300 -0.051 0.000 1.026 188 R CA -0.640 55.512 56.100 0.087 0.000 1.002 188 R CB 0.872 31.172 30.300 -0.000 0.000 1.174 188 R HN 0.881 nan 8.270 nan 0.000 0.488 189 V N 1.121 120.891 119.914 -0.241 0.000 2.599 189 V HA 0.296 4.419 4.120 0.004 0.000 0.300 189 V C 1.681 177.380 176.094 -0.657 0.000 1.034 189 V CA 1.149 63.060 62.300 -0.649 0.000 1.115 189 V CB 1.301 32.787 31.823 -0.562 0.000 0.934 189 V HN 1.070 nan 8.190 nan 0.000 0.485 190 G N 2.355 110.449 108.800 -1.178 0.000 3.088 190 G HA2 0.558 4.520 3.960 0.004 0.000 0.217 190 G HA3 0.558 4.520 3.960 0.004 0.000 0.217 190 G C 0.537 174.652 174.900 -1.309 0.000 1.159 190 G CA 0.597 44.860 45.100 -1.394 0.000 0.760 190 G HN 1.359 nan 8.290 nan 0.000 0.550 191 G N -1.291 106.781 108.800 -1.213 0.000 2.302 191 G HA2 0.418 4.381 3.960 0.004 0.000 0.264 191 G HA3 0.418 4.381 3.960 0.004 0.000 0.264 191 G C -1.170 173.481 174.900 -0.415 0.000 1.335 191 G CA 0.013 44.780 45.100 -0.555 0.000 0.982 191 G HN 1.112 nan 8.290 nan 0.000 0.473 192 V N -2.614 117.344 119.914 0.074 0.000 3.001 192 V HA 0.925 5.047 4.120 0.004 0.000 0.314 192 V C -0.205 176.092 176.094 0.339 0.000 1.099 192 V CA -1.134 61.273 62.300 0.179 0.000 0.989 192 V CB 1.623 33.485 31.823 0.066 0.000 1.040 192 V HN 1.220 nan 8.190 nan 0.000 0.434 193 V N 3.263 123.337 119.914 0.267 0.000 2.495 193 V HA 0.584 4.706 4.120 0.004 0.000 0.298 193 V C -0.319 175.889 176.094 0.190 0.000 1.031 193 V CA -0.300 62.107 62.300 0.178 0.000 0.871 193 V CB 1.481 33.399 31.823 0.159 0.000 0.988 193 V HN 0.777 nan 8.190 nan 0.000 0.432 194 I N 5.131 125.790 120.570 0.149 0.000 2.465 194 I HA 0.524 4.697 4.170 0.004 0.000 0.291 194 I C -1.035 175.320 176.117 0.396 0.000 1.014 194 I CA -0.489 60.965 61.300 0.257 0.000 1.093 194 I CB 1.920 40.044 38.000 0.207 0.000 1.267 194 I HN 0.647 nan 8.210 nan 0.000 0.431 195 F N 5.827 125.977 119.950 0.333 0.000 2.518 195 F HA 0.680 5.202 4.527 -0.008 0.000 0.323 195 F C -0.492 175.547 175.800 0.399 0.000 1.129 195 F CA -0.193 58.021 58.000 0.357 0.000 0.920 195 F CB 1.752 40.907 39.000 0.259 0.000 1.160 195 F HN 0.481 nan 8.300 nan 0.000 0.440 196 T N 2.074 116.502 114.554 -0.211 0.000 2.876 196 T HA 0.563 4.915 4.350 0.004 0.000 0.289 196 T C -1.251 173.182 174.700 -0.445 0.000 1.014 196 T CA -0.724 61.165 62.100 -0.352 0.000 0.986 196 T CB 1.914 70.716 68.868 -0.111 0.000 1.021 196 T HN 0.853 nan 8.240 nan 0.000 0.458 197 E N 1.416 121.394 120.200 -0.371 0.000 2.290 197 E HA 0.347 4.700 4.350 0.004 0.000 0.274 197 E C -1.779 174.818 176.600 -0.006 0.000 0.889 197 E CA -0.666 55.656 56.400 -0.130 0.000 0.760 197 E CB 1.791 31.463 29.700 -0.047 0.000 1.206 197 E HN 0.668 nan 8.360 nan 0.000 0.419 198 D N 4.085 124.503 120.400 0.029 0.000 2.277 198 D HA 0.194 4.836 4.640 0.004 0.000 0.249 198 D C 0.472 176.832 176.300 0.100 0.000 1.134 198 D CA -0.317 53.728 54.000 0.075 0.000 0.863 198 D CB 0.990 41.819 40.800 0.047 0.000 1.143 198 D HN 0.569 nan 8.370 nan 0.000 0.458 199 I N 0.795 121.450 120.570 0.142 0.000 4.050 199 I HA 0.231 4.404 4.170 0.004 0.000 0.327 199 I C 0.754 176.915 176.117 0.073 0.000 1.473 199 I CA -0.601 60.760 61.300 0.101 0.000 1.124 199 I CB 0.486 38.544 38.000 0.096 0.000 1.129 199 I HN 0.217 nan 8.210 nan 0.000 0.428 200 T N 0.000 114.647 114.554 0.155 0.000 3.816 200 T HA 0.000 4.353 4.350 0.004 0.000 0.228 200 T CA 0.000 62.190 62.100 0.150 0.000 1.349 200 T CB 0.000 69.145 68.868 0.461 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658