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_D DATA FIRST_RESID 88 DATA SEQUENCE DERLRLFTEH APAALAXFDR EXRYLAVSRR WREDYGLGDG DILGXSHYDI DATA SEQUENCE FPEIGEEWKS VHRRGLAGEV IRVEEDCFVR ADGRTQWLRW EVRPWYEXXG DATA SEQUENCE RVGGVVIFTE DI 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 88 D HA 0.000 nan 4.640 nan 0.000 0.175 88 D C 0.000 176.148 176.300 -0.254 0.000 2.045 88 D CA 0.000 53.879 54.000 -0.202 0.000 0.868 88 D CB 0.000 40.743 40.800 -0.096 0.000 0.688 89 E N -0.210 119.886 120.200 -0.173 0.000 2.204 89 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 89 E C 2.299 178.797 176.600 -0.171 0.000 0.989 89 E CA 1.025 57.336 56.400 -0.148 0.000 0.824 89 E CB 0.101 29.750 29.700 -0.085 0.000 0.756 89 E HN 0.294 nan 8.360 nan 0.000 0.477 90 R N 0.361 120.725 120.500 -0.227 0.000 2.073 90 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 90 R C 2.195 178.126 176.300 -0.615 0.000 1.134 90 R CA 0.909 56.786 56.100 -0.372 0.000 0.952 90 R CB -0.322 29.736 30.300 -0.403 0.000 0.850 90 R HN 0.061 nan 8.270 nan 0.000 0.433 91 L N 0.758 121.679 121.223 -0.503 0.000 2.046 91 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 91 L C 2.460 179.129 176.870 -0.335 0.000 1.077 91 L CA 1.760 56.313 54.840 -0.479 0.000 0.747 91 L CB -1.038 40.750 42.059 -0.452 0.000 0.896 91 L HN 0.244 nan 8.230 nan 0.000 0.432 92 R N -0.182 120.131 120.500 -0.311 0.000 2.081 92 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 92 R C 2.285 178.521 176.300 -0.106 0.000 1.131 92 R CA 1.367 57.321 56.100 -0.244 0.000 0.960 92 R CB -0.283 29.881 30.300 -0.227 0.000 0.856 92 R HN 0.319 nan 8.270 nan 0.000 0.436 93 L N -0.209 121.005 121.223 -0.016 0.000 2.093 93 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 93 L C 2.371 179.464 176.870 0.371 0.000 1.085 93 L CA 1.288 56.233 54.840 0.176 0.000 0.755 93 L CB -0.429 41.755 42.059 0.209 0.000 0.904 93 L HN 0.205 nan 8.230 nan 0.000 0.435 94 F N -0.264 119.682 119.950 -0.007 0.000 2.134 94 F HA -0.270 4.256 4.527 -0.002 0.000 0.299 94 F C 2.989 178.776 175.800 -0.023 0.000 1.097 94 F CA 1.319 59.321 58.000 0.004 0.000 1.264 94 F CB -0.493 38.492 39.000 -0.026 0.000 1.001 94 F HN 0.187 nan 8.300 nan 0.000 0.479 95 T N -1.108 113.514 114.554 0.113 0.000 2.821 95 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 95 T C 1.726 176.384 174.700 -0.071 0.000 1.046 95 T CA 1.400 63.495 62.100 -0.009 0.000 1.139 95 T CB -0.289 68.509 68.868 -0.115 0.000 0.871 95 T HN 0.202 nan 8.240 nan 0.000 0.454 96 E N 0.459 120.573 120.200 -0.144 0.000 2.110 96 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 96 E C 1.093 177.428 176.600 -0.441 0.000 0.988 96 E CA 1.191 57.386 56.400 -0.342 0.000 0.804 96 E CB -0.168 29.232 29.700 -0.500 0.000 0.745 96 E HN 0.802 nan 8.360 nan 0.000 0.458 97 H N -1.020 118.057 119.070 0.012 0.000 2.486 97 H HA 0.378 4.934 4.556 -0.001 0.000 0.284 97 H C 0.014 175.341 175.328 -0.002 0.000 1.103 97 H CA -0.072 55.976 56.048 0.001 0.000 1.089 97 H CB 0.633 30.384 29.762 -0.019 0.000 1.603 97 H HN 0.033 nan 8.280 nan 0.000 0.557 98 A N 1.489 124.354 122.820 0.075 0.000 2.425 98 A HA 0.213 4.533 4.320 -0.002 0.000 0.242 98 A C -1.396 176.241 177.584 0.089 0.000 1.077 98 A CA -1.026 51.056 52.037 0.075 0.000 0.781 98 A CB 0.295 19.349 19.000 0.089 0.000 1.020 98 A HN 0.164 nan 8.150 nan 0.000 0.494 99 P HA 0.343 nan 4.420 nan 0.000 0.261 99 P C -0.150 177.225 177.300 0.126 0.000 1.352 99 P CA 0.940 64.091 63.100 0.084 0.000 0.891 99 P CB 0.423 32.155 31.700 0.053 0.000 1.383 100 A N -0.420 122.507 122.820 0.178 0.000 2.524 100 A HA 0.795 5.114 4.320 -0.002 0.000 0.289 100 A C -1.189 176.586 177.584 0.318 0.000 1.248 100 A CA -0.646 51.556 52.037 0.276 0.000 0.712 100 A CB 0.657 19.881 19.000 0.374 0.000 1.312 100 A HN -0.063 nan 8.150 nan 0.000 0.441 101 A N 0.380 123.433 122.820 0.389 0.000 2.279 101 A HA 0.645 4.964 4.320 -0.002 0.000 0.306 101 A C -0.678 177.291 177.584 0.641 0.000 1.300 101 A CA -0.024 52.284 52.037 0.452 0.000 0.925 101 A CB -0.482 18.712 19.000 0.323 0.000 1.152 101 A HN 0.732 nan 8.150 nan 0.000 0.544 102 L N 1.886 123.414 121.223 0.509 0.000 2.401 102 L HA 0.828 5.167 4.340 -0.002 0.000 0.266 102 L C 0.140 176.877 176.870 -0.221 0.000 0.991 102 L CA -0.473 54.515 54.840 0.247 0.000 0.818 102 L CB 2.266 44.416 42.059 0.152 0.000 1.321 102 L HN 0.831 nan 8.230 nan 0.000 0.413 106 D N -0.099 120.428 120.400 0.212 0.000 2.564 106 D HA 0.381 5.020 4.640 -0.002 0.000 0.273 106 D C 0.647 176.952 176.300 0.008 0.000 1.192 106 D CA -0.563 53.513 54.000 0.126 0.000 1.080 106 D CB 0.630 41.496 40.800 0.110 0.000 1.160 106 D HN 0.490 nan 8.370 nan 0.000 0.607 107 R N -0.769 119.702 120.500 -0.048 0.000 2.280 107 R HA 0.026 4.365 4.340 -0.002 0.000 0.207 107 R C 0.173 176.457 176.300 -0.026 0.000 1.043 107 R CA 0.574 56.633 56.100 -0.068 0.000 1.006 107 R CB 0.012 30.262 30.300 -0.083 0.000 0.885 107 R HN 0.491 nan 8.270 nan 0.000 0.467 111 Y N 2.476 122.755 120.300 -0.034 0.000 2.544 111 Y HA 0.079 4.628 4.550 -0.002 0.000 0.330 111 Y C 1.291 177.033 175.900 -0.263 0.000 1.136 111 Y CA -0.046 57.846 58.100 -0.347 0.000 1.417 111 Y CB 0.859 39.134 38.460 -0.308 0.000 1.229 111 Y HN 0.505 nan 8.280 nan 0.000 0.532 112 L N 2.778 123.875 121.223 -0.210 0.000 2.425 112 L HA 0.422 4.761 4.340 -0.002 0.000 0.215 112 L C 0.641 177.387 176.870 -0.206 0.000 1.065 112 L CA 0.515 55.256 54.840 -0.165 0.000 0.842 112 L CB -0.324 41.628 42.059 -0.179 0.000 1.033 112 L HN 0.698 nan 8.230 nan 0.000 0.474 113 A N -1.752 120.898 122.820 -0.283 0.000 2.608 113 A HA 0.700 5.019 4.320 -0.002 0.000 0.292 113 A C -1.754 175.638 177.584 -0.319 0.000 1.066 113 A CA -0.399 51.478 52.037 -0.268 0.000 0.676 113 A CB 1.559 20.398 19.000 -0.269 0.000 1.277 113 A HN -0.217 nan 8.150 nan 0.000 0.413 114 V N 0.896 120.645 119.914 -0.276 0.000 2.969 114 V HA 0.710 4.829 4.120 -0.002 0.000 0.304 114 V C 0.119 176.111 176.094 -0.170 0.000 1.192 114 V CA 0.238 62.365 62.300 -0.288 0.000 0.962 114 V CB 2.339 33.980 31.823 -0.304 0.000 1.045 114 V HN 1.973 nan 8.190 nan 0.000 0.428 115 S N 5.040 120.699 115.700 -0.068 0.000 2.632 115 S HA 0.386 4.855 4.470 -0.002 0.000 0.267 115 S C 1.003 175.653 174.600 0.084 0.000 1.276 115 S CA 0.420 58.630 58.200 0.016 0.000 0.998 115 S CB 1.363 64.626 63.200 0.104 0.000 0.953 115 S HN 1.001 nan 8.310 nan 0.000 0.547 116 R N 1.149 121.687 120.500 0.063 0.000 2.081 116 R HA 0.014 4.353 4.340 -0.002 0.000 0.235 116 R C 2.342 178.724 176.300 0.137 0.000 1.131 116 R CA 1.622 57.771 56.100 0.082 0.000 0.960 116 R CB -0.397 29.939 30.300 0.061 0.000 0.856 116 R HN 0.792 nan 8.270 nan 0.000 0.436 117 R N -0.718 119.878 120.500 0.160 0.000 2.115 117 R HA -0.141 4.198 4.340 -0.002 0.000 0.230 117 R C 1.955 178.404 176.300 0.247 0.000 1.111 117 R CA 1.505 57.709 56.100 0.173 0.000 0.976 117 R CB -0.488 29.907 30.300 0.157 0.000 0.870 117 R HN 0.429 nan 8.270 nan 0.000 0.445 118 W N 1.915 123.298 121.300 0.140 0.000 2.358 118 W HA -0.159 4.500 4.660 -0.002 0.000 0.303 118 W C 1.453 178.115 176.519 0.238 0.000 1.208 118 W CA 1.424 58.903 57.345 0.223 0.000 1.274 118 W CB -0.178 29.336 29.460 0.090 0.000 1.138 118 W HN 0.054 nan 8.180 nan 0.000 0.515 119 R N 0.166 120.914 120.500 0.412 0.000 2.081 119 R HA -0.178 4.161 4.340 -0.002 0.000 0.235 119 R C 2.174 178.591 176.300 0.195 0.000 1.131 119 R CA 1.974 58.241 56.100 0.279 0.000 0.960 119 R CB -0.572 29.817 30.300 0.148 0.000 0.856 119 R HN 0.231 nan 8.270 nan 0.000 0.436 120 E N 0.348 120.634 120.200 0.144 0.000 2.028 120 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 120 E C 1.663 178.289 176.600 0.044 0.000 0.988 120 E CA 1.342 57.792 56.400 0.084 0.000 0.799 120 E CB 0.007 29.746 29.700 0.065 0.000 0.755 120 E HN 0.242 nan 8.360 nan 0.000 0.447 121 D N -0.309 120.096 120.400 0.008 0.000 2.144 121 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 121 D C 1.258 177.399 176.300 -0.265 0.000 0.984 121 D CA 1.157 55.065 54.000 -0.153 0.000 0.834 121 D CB -0.110 40.540 40.800 -0.250 0.000 0.955 121 D HN 0.269 nan 8.370 nan 0.000 0.465 122 Y N -0.432 119.775 120.300 -0.154 0.000 2.466 122 Y HA 0.262 4.811 4.550 -0.002 0.000 0.272 122 Y C 1.814 177.797 175.900 0.138 0.000 1.169 122 Y CA 0.373 58.427 58.100 -0.076 0.000 1.285 122 Y CB 0.540 38.903 38.460 -0.163 0.000 1.078 122 Y HN 0.030 nan 8.280 nan 0.000 0.523 123 G N -0.019 108.889 108.800 0.180 0.000 2.148 123 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.254 123 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.254 123 G C -0.002 174.984 174.900 0.144 0.000 0.981 123 G CA -0.032 45.153 45.100 0.143 0.000 0.670 123 G HN 0.090 nan 8.290 nan 0.000 0.528 124 L N 0.474 121.809 121.223 0.187 0.000 2.475 124 L HA 0.685 5.024 4.340 -0.002 0.000 0.250 124 L C 1.646 178.557 176.870 0.069 0.000 1.224 124 L CA 0.476 55.390 54.840 0.122 0.000 0.821 124 L CB -0.120 42.022 42.059 0.139 0.000 1.141 124 L HN 0.256 nan 8.230 nan 0.000 0.494 125 G N -0.533 108.283 108.800 0.028 0.000 2.532 125 G HA2 0.336 4.295 3.960 -0.002 0.000 0.291 125 G HA3 0.336 4.295 3.960 -0.002 0.000 0.291 125 G C 0.008 174.913 174.900 0.007 0.000 1.349 125 G CA -0.039 45.070 45.100 0.015 0.000 1.038 125 G HN 0.713 nan 8.290 nan 0.000 0.518 126 D N -0.868 119.533 120.400 0.002 0.000 2.328 126 D HA 0.133 4.772 4.640 -0.002 0.000 0.221 126 D C 1.234 177.523 176.300 -0.019 0.000 1.072 126 D CA -0.021 53.977 54.000 -0.004 0.000 0.850 126 D CB -0.309 40.493 40.800 0.003 0.000 0.922 126 D HN 0.444 nan 8.370 nan 0.000 0.516 127 G N 0.286 109.071 108.800 -0.025 0.000 2.606 127 G HA2 0.171 4.130 3.960 -0.002 0.000 0.252 127 G HA3 0.171 4.130 3.960 -0.002 0.000 0.252 127 G C -0.441 174.427 174.900 -0.053 0.000 1.206 127 G CA -0.510 44.570 45.100 -0.033 0.000 0.861 127 G HN 0.068 nan 8.290 nan 0.000 0.561 128 D N -0.490 119.882 120.400 -0.047 0.000 2.450 128 D HA 0.073 4.712 4.640 -0.002 0.000 0.247 128 D C 1.298 177.552 176.300 -0.076 0.000 1.162 128 D CA -0.080 53.884 54.000 -0.060 0.000 0.879 128 D CB 0.450 41.226 40.800 -0.041 0.000 1.163 128 D HN 0.315 nan 8.370 nan 0.000 0.472 129 I N 0.411 120.910 120.570 -0.119 0.000 4.081 129 I HA 0.275 4.444 4.170 -0.002 0.000 0.333 129 I C -0.358 175.703 176.117 -0.092 0.000 1.413 129 I CA -0.665 60.546 61.300 -0.148 0.000 1.110 129 I CB 0.096 37.899 38.000 -0.329 0.000 1.082 129 I HN 0.099 nan 8.210 nan 0.000 0.402 130 L N 3.355 124.541 121.223 -0.062 0.000 2.453 130 L HA 0.579 4.918 4.340 -0.002 0.000 0.272 130 L C 1.077 177.961 176.870 0.024 0.000 1.182 130 L CA 1.423 56.251 54.840 -0.019 0.000 0.858 130 L CB -0.208 41.830 42.059 -0.035 0.000 1.120 130 L HN 0.587 nan 8.230 nan 0.000 0.474 134 H N 3.292 122.366 119.070 0.006 0.000 2.421 134 H HA 0.064 4.619 4.556 -0.002 0.000 0.298 134 H C 1.006 176.442 175.328 0.181 0.000 1.087 134 H CA 2.599 58.692 56.048 0.075 0.000 1.330 134 H CB -0.033 29.506 29.762 -0.372 0.000 1.388 134 H HN 0.684 nan 8.280 nan 0.000 0.526 135 Y N 0.217 120.600 120.300 0.138 0.000 2.286 135 Y HA -0.066 4.484 4.550 -0.001 0.000 0.293 135 Y C 2.112 178.038 175.900 0.043 0.000 1.124 135 Y CA 0.837 58.982 58.100 0.075 0.000 1.178 135 Y CB -0.381 38.127 38.460 0.080 0.000 1.010 135 Y HN 0.297 nan 8.280 nan 0.000 0.536 136 D N 0.030 120.543 120.400 0.189 0.000 2.144 136 D HA -0.140 4.499 4.640 -0.002 0.000 0.199 136 D C 2.185 178.488 176.300 0.005 0.000 0.984 136 D CA 1.154 55.207 54.000 0.089 0.000 0.834 136 D CB -0.161 40.681 40.800 0.070 0.000 0.955 136 D HN 0.255 nan 8.370 nan 0.000 0.465 137 I N -0.732 119.813 120.570 -0.041 0.000 2.315 137 I HA -0.151 4.018 4.170 -0.002 0.000 0.248 137 I C 0.590 176.356 176.117 -0.586 0.000 1.117 137 I CA 0.957 62.067 61.300 -0.317 0.000 1.404 137 I CB -0.635 37.145 38.000 -0.367 0.000 1.071 137 I HN -0.127 nan 8.210 nan 0.000 0.419 138 F N 2.346 122.278 119.950 -0.031 0.000 2.542 138 F HA 0.348 4.873 4.527 -0.002 0.000 0.323 138 F C -1.415 174.397 175.800 0.021 0.000 1.411 138 F CA -1.951 56.035 58.000 -0.024 0.000 1.124 138 F CB -0.009 38.930 39.000 -0.102 0.000 1.331 138 F HN -0.118 nan 8.300 nan 0.000 0.560 139 P HA -0.243 nan 4.420 nan 0.000 0.221 139 P C 1.289 178.637 177.300 0.079 0.000 1.145 139 P CA 1.507 64.662 63.100 0.090 0.000 0.795 139 P CB 0.264 31.993 31.700 0.049 0.000 0.775 140 E N 1.089 121.353 120.200 0.106 0.000 2.418 140 E HA -0.076 4.273 4.350 -0.002 0.000 0.197 140 E C 1.101 177.753 176.600 0.087 0.000 1.026 140 E CA 0.075 56.526 56.400 0.086 0.000 0.862 140 E CB -1.371 28.385 29.700 0.094 0.000 0.799 140 E HN 0.161 nan 8.360 nan 0.000 0.518 141 I N 1.723 122.363 120.570 0.118 0.000 2.710 141 I HA 0.415 4.584 4.170 -0.002 0.000 0.286 141 I C 1.117 177.273 176.117 0.065 0.000 1.181 141 I CA 0.283 61.655 61.300 0.120 0.000 1.430 141 I CB -0.012 38.086 38.000 0.162 0.000 1.367 141 I HN 0.173 nan 8.210 nan 0.000 0.577 142 G N 2.692 111.550 108.800 0.097 0.000 2.599 142 G HA2 0.387 4.346 3.960 -0.002 0.000 0.264 142 G HA3 0.387 4.346 3.960 -0.002 0.000 0.264 142 G C 0.687 175.521 174.900 -0.110 0.000 1.200 142 G CA 0.471 45.554 45.100 -0.028 0.000 0.896 142 G HN 1.042 nan 8.290 nan 0.000 0.536 143 E N 0.321 120.431 120.200 -0.151 0.000 2.265 143 E HA -0.058 4.291 4.350 -0.002 0.000 0.196 143 E C 2.554 179.019 176.600 -0.225 0.000 0.996 143 E CA 1.896 58.194 56.400 -0.171 0.000 0.832 143 E CB -0.233 29.384 29.700 -0.139 0.000 0.756 143 E HN 0.664 nan 8.360 nan 0.000 0.491 144 E N -0.246 119.757 120.200 -0.330 0.000 2.051 144 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 144 E C 1.936 178.208 176.600 -0.546 0.000 0.991 144 E CA 1.582 57.688 56.400 -0.489 0.000 0.799 144 E CB -1.482 27.776 29.700 -0.735 0.000 0.748 144 E HN 0.599 nan 8.360 nan 0.000 0.449 145 W N 0.774 121.879 121.300 -0.325 0.000 2.388 145 W HA 0.015 4.675 4.660 -0.001 0.000 0.294 145 W C 3.081 179.185 176.519 -0.692 0.000 1.212 145 W CA 1.814 58.844 57.345 -0.525 0.000 1.271 145 W CB 0.157 29.318 29.460 -0.497 0.000 1.126 145 W HN 0.434 nan 8.180 nan 0.000 0.535 146 K N 0.680 120.934 120.400 -0.244 0.000 2.097 146 K HA -0.143 4.177 4.320 -0.002 0.000 0.206 146 K C 1.969 178.489 176.600 -0.133 0.000 1.049 146 K CA 2.085 58.253 56.287 -0.199 0.000 0.933 146 K CB -1.589 30.790 32.500 -0.202 0.000 0.717 146 K HN 0.366 nan 8.250 nan 0.000 0.442 147 S N 0.700 116.314 115.700 -0.143 0.000 2.382 147 S HA 0.020 4.489 4.470 -0.002 0.000 0.228 147 S C 2.389 176.970 174.600 -0.031 0.000 1.027 147 S CA 1.599 59.750 58.200 -0.081 0.000 0.991 147 S CB -0.426 62.713 63.200 -0.101 0.000 0.823 147 S HN 0.258 nan 8.310 nan 0.000 0.469 148 V N 1.578 121.460 119.914 -0.053 0.000 2.343 148 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 148 V C 2.150 178.347 176.094 0.173 0.000 1.051 148 V CA 1.952 64.300 62.300 0.081 0.000 1.036 148 V CB -1.088 30.806 31.823 0.119 0.000 0.654 148 V HN 0.746 nan 8.190 nan 0.000 0.451 149 H N -0.430 118.692 119.070 0.086 0.000 2.353 149 H HA -0.095 4.461 4.556 -0.001 0.000 0.300 149 H C 2.619 177.963 175.328 0.026 0.000 1.090 149 H CA 1.258 57.332 56.048 0.043 0.000 1.327 149 H CB -0.001 29.783 29.762 0.036 0.000 1.383 149 H HN 0.274 nan 8.280 nan 0.000 0.508 150 R N 0.752 121.340 120.500 0.146 0.000 2.092 150 R HA -0.069 4.270 4.340 -0.002 0.000 0.231 150 R C 2.413 178.747 176.300 0.056 0.000 1.119 150 R CA 0.792 56.937 56.100 0.076 0.000 0.970 150 R CB -0.101 30.228 30.300 0.048 0.000 0.864 150 R HN 0.300 nan 8.270 nan 0.000 0.440 151 R N -0.405 120.138 120.500 0.071 0.000 2.096 151 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 151 R C 2.327 178.671 176.300 0.072 0.000 1.127 151 R CA 1.411 57.553 56.100 0.069 0.000 0.968 151 R CB -0.427 29.926 30.300 0.090 0.000 0.861 151 R HN 0.314 nan 8.270 nan 0.000 0.440 152 G N 0.554 109.413 108.800 0.097 0.000 2.418 152 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 152 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 152 G C 1.315 176.211 174.900 -0.006 0.000 1.158 152 G CA 0.384 45.528 45.100 0.072 0.000 0.771 152 G HN 0.180 nan 8.290 nan 0.000 0.545 153 L N 0.703 121.918 121.223 -0.014 0.000 2.362 153 L HA 0.090 4.429 4.340 -0.002 0.000 0.219 153 L C 2.797 179.624 176.870 -0.072 0.000 1.134 153 L CA 0.596 55.391 54.840 -0.075 0.000 0.807 153 L CB 0.008 42.037 42.059 -0.050 0.000 0.927 153 L HN 0.297 nan 8.230 nan 0.000 0.447 154 A N -0.687 122.118 122.820 -0.025 0.000 2.337 154 A HA 0.426 4.745 4.320 -0.002 0.000 0.227 154 A C 1.555 179.143 177.584 0.006 0.000 1.259 154 A CA 0.528 52.560 52.037 -0.008 0.000 0.870 154 A CB -0.256 18.751 19.000 0.011 0.000 0.927 154 A HN 0.440 nan 8.150 nan 0.000 0.497 155 G N -0.543 108.248 108.800 -0.016 0.000 2.131 155 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.223 155 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.223 155 G C -0.114 174.827 174.900 0.068 0.000 0.990 155 G CA 0.301 45.421 45.100 0.034 0.000 0.671 155 G HN 0.773 nan 8.290 nan 0.000 0.521 156 E N 0.138 120.370 120.200 0.053 0.000 2.179 156 E HA 0.582 4.931 4.350 -0.002 0.000 0.275 156 E C -0.175 176.477 176.600 0.086 0.000 0.945 156 E CA -0.827 55.616 56.400 0.072 0.000 0.792 156 E CB 1.763 31.505 29.700 0.070 0.000 1.125 156 E HN 0.110 nan 8.360 nan 0.000 0.397 157 V N 5.893 125.861 119.914 0.090 0.000 2.383 157 V HA 0.331 4.450 4.120 -0.002 0.000 0.275 157 V C -0.096 176.059 176.094 0.100 0.000 1.036 157 V CA -0.424 61.936 62.300 0.101 0.000 0.889 157 V CB 0.821 32.697 31.823 0.088 0.000 0.985 157 V HN 0.570 nan 8.190 nan 0.000 0.459 158 I N 5.878 126.533 120.570 0.141 0.000 2.406 158 I HA 0.588 4.757 4.170 -0.002 0.000 0.290 158 I C 0.104 176.202 176.117 -0.032 0.000 0.999 158 I CA -0.309 61.064 61.300 0.121 0.000 1.124 158 I CB 1.487 39.654 38.000 0.279 0.000 1.289 158 I HN 0.398 nan 8.210 nan 0.000 0.441 159 R N 4.735 125.120 120.500 -0.192 0.000 2.621 159 R HA 0.818 5.157 4.340 -0.002 0.000 0.292 159 R C -1.767 174.224 176.300 -0.515 0.000 0.969 159 R CA -0.808 55.099 56.100 -0.322 0.000 0.887 159 R CB 2.612 32.836 30.300 -0.127 0.000 1.180 159 R HN 0.391 nan 8.270 nan 0.000 0.450 160 V N 2.591 122.078 119.914 -0.712 0.000 2.532 160 V HA 0.202 4.321 4.120 -0.002 0.000 0.294 160 V C 1.098 177.034 176.094 -0.264 0.000 1.036 160 V CA -0.271 61.719 62.300 -0.517 0.000 0.876 160 V CB 1.365 32.752 31.823 -0.727 0.000 1.012 160 V HN 0.998 nan 8.190 nan 0.000 0.432 161 E N 3.317 123.460 120.200 -0.096 0.000 2.047 161 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 161 E C 0.707 177.346 176.600 0.064 0.000 0.987 161 E CA 1.342 57.744 56.400 0.002 0.000 0.799 161 E CB 0.121 29.833 29.700 0.019 0.000 0.752 161 E HN 0.807 nan 8.360 nan 0.000 0.449 162 E N -0.171 120.079 120.200 0.084 0.000 2.218 162 E HA 0.467 4.816 4.350 -0.002 0.000 0.263 162 E C -1.650 175.069 176.600 0.199 0.000 0.879 162 E CA -0.591 55.911 56.400 0.169 0.000 0.762 162 E CB 1.679 31.484 29.700 0.174 0.000 1.166 162 E HN 0.286 nan 8.360 nan 0.000 0.415 163 D N 1.435 121.994 120.400 0.266 0.000 2.596 163 D HA 0.507 5.146 4.640 -0.002 0.000 0.234 163 D C -1.534 174.865 176.300 0.165 0.000 1.181 163 D CA -0.543 53.619 54.000 0.270 0.000 0.856 163 D CB 1.555 42.629 40.800 0.457 0.000 1.498 163 D HN 0.516 nan 8.370 nan 0.000 0.446 164 C N 1.415 120.738 119.300 0.039 0.000 2.609 164 C HA 0.993 5.452 4.460 -0.002 0.000 0.313 164 C C -0.906 174.069 174.990 -0.024 0.000 1.175 164 C CA -1.080 57.744 59.018 -0.324 0.000 1.434 164 C CB -0.335 27.038 27.740 -0.612 0.000 2.005 164 C HN 0.483 nan 8.230 nan 0.000 0.471 165 F N 0.781 120.601 119.950 -0.217 0.000 2.668 165 F HA 0.867 5.393 4.527 -0.002 0.000 0.309 165 F C -1.672 174.052 175.800 -0.127 0.000 1.117 165 F CA -1.220 56.724 58.000 -0.093 0.000 0.951 165 F CB 0.958 40.005 39.000 0.079 0.000 1.323 165 F HN 0.515 nan 8.300 nan 0.000 0.451 166 V N 1.820 121.717 119.914 -0.029 0.000 2.581 166 V HA 0.960 5.079 4.120 -0.002 0.000 0.303 166 V C 0.231 176.354 176.094 0.049 0.000 1.041 166 V CA -0.292 61.911 62.300 -0.161 0.000 0.907 166 V CB 0.964 32.730 31.823 -0.096 0.000 0.994 166 V HN 1.267 nan 8.190 nan 0.000 0.442 167 R N 1.864 122.333 120.500 -0.051 0.000 2.810 167 R HA 0.881 5.220 4.340 -0.002 0.000 0.245 167 R C 1.284 177.614 176.300 0.050 0.000 1.168 167 R CA 0.080 56.235 56.100 0.092 0.000 1.096 167 R CB 0.321 30.662 30.300 0.068 0.000 1.259 167 R HN 1.109 nan 8.270 nan 0.000 0.518 168 A N -0.229 122.633 122.820 0.071 0.000 1.940 168 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 168 A C 2.288 179.888 177.584 0.027 0.000 1.176 168 A CA 2.534 54.602 52.037 0.052 0.000 0.631 168 A CB -1.346 17.692 19.000 0.062 0.000 0.814 168 A HN 1.154 nan 8.150 nan 0.000 0.446 169 D N -2.248 118.163 120.400 0.018 0.000 2.144 169 D HA 0.198 4.837 4.640 -0.002 0.000 0.199 169 D C 2.046 178.341 176.300 -0.008 0.000 0.984 169 D CA 2.219 56.221 54.000 0.003 0.000 0.834 169 D CB -0.929 39.867 40.800 -0.007 0.000 0.955 169 D HN 1.680 nan 8.370 nan 0.000 0.465 170 G N -2.303 106.486 108.800 -0.018 0.000 2.159 170 G HA2 0.157 4.116 3.960 -0.002 0.000 0.256 170 G HA3 0.157 4.116 3.960 -0.002 0.000 0.256 170 G C 0.779 175.649 174.900 -0.050 0.000 0.977 170 G CA 1.250 46.332 45.100 -0.030 0.000 0.652 170 G HN 1.412 nan 8.290 nan 0.000 0.531 171 R N 0.312 120.778 120.500 -0.057 0.000 2.590 171 R HA 0.638 4.977 4.340 -0.002 0.000 0.274 171 R C 0.687 176.895 176.300 -0.154 0.000 1.061 171 R CA 1.023 57.080 56.100 -0.072 0.000 1.081 171 R CB -0.200 30.069 30.300 -0.052 0.000 0.984 171 R HN 0.719 nan 8.270 nan 0.000 0.448 172 T N 1.928 116.387 114.554 -0.158 0.000 2.856 172 T HA 0.417 4.766 4.350 -0.002 0.000 0.292 172 T C -0.139 174.387 174.700 -0.290 0.000 0.980 172 T CA -0.187 61.724 62.100 -0.315 0.000 1.091 172 T CB 1.218 69.893 68.868 -0.322 0.000 0.936 172 T HN 0.669 nan 8.240 nan 0.000 0.503 173 Q N 1.704 121.180 119.800 -0.540 0.000 2.337 173 Q HA 0.345 4.684 4.340 -0.002 0.000 0.270 173 Q C -1.751 174.106 176.000 -0.238 0.000 1.043 173 Q CA -0.628 55.002 55.803 -0.289 0.000 0.794 173 Q CB 1.171 29.675 28.738 -0.389 0.000 1.281 173 Q HN 0.703 nan 8.270 nan 0.000 0.446 174 W N 4.801 126.061 121.300 -0.068 0.000 2.365 174 W HA 0.572 5.231 4.660 -0.002 0.000 0.316 174 W C -0.914 175.651 176.519 0.078 0.000 1.164 174 W CA -0.612 56.748 57.345 0.026 0.000 1.204 174 W CB 1.613 31.086 29.460 0.022 0.000 1.213 174 W HN 0.547 nan 8.180 nan 0.000 0.539 175 L N 2.970 124.394 121.223 0.335 0.000 2.393 175 L HA 0.529 4.868 4.340 -0.002 0.000 0.260 175 L C -0.659 176.388 176.870 0.296 0.000 1.002 175 L CA -0.947 54.071 54.840 0.295 0.000 0.818 175 L CB 2.224 44.498 42.059 0.359 0.000 1.369 175 L HN 0.419 nan 8.230 nan 0.000 0.412 176 R N 3.709 124.341 120.500 0.221 0.000 2.494 176 R HA 0.669 5.008 4.340 -0.002 0.000 0.305 176 R C -1.912 174.515 176.300 0.211 0.000 0.959 176 R CA -0.553 55.661 56.100 0.190 0.000 0.864 176 R CB 1.192 31.609 30.300 0.196 0.000 1.159 176 R HN 0.729 nan 8.270 nan 0.000 0.446 177 W N 2.916 124.289 121.300 0.122 0.000 3.217 177 W HA 0.507 5.166 4.660 -0.002 0.000 0.323 177 W C -1.782 174.890 176.519 0.255 0.000 1.216 177 W CA -0.868 56.541 57.345 0.106 0.000 1.194 177 W CB 1.100 30.576 29.460 0.027 0.000 1.397 177 W HN 0.627 nan 8.180 nan 0.000 0.537 178 E N 1.776 122.347 120.200 0.619 0.000 2.256 178 E HA 0.537 4.886 4.350 -0.002 0.000 0.268 178 E C -1.923 174.987 176.600 0.517 0.000 0.877 178 E CA -0.724 55.943 56.400 0.443 0.000 0.757 178 E CB 2.912 32.829 29.700 0.362 0.000 1.183 178 E HN 0.322 nan 8.360 nan 0.000 0.418 179 V N 4.885 125.079 119.914 0.466 0.000 2.444 179 V HA 0.538 4.657 4.120 -0.002 0.000 0.294 179 V C -0.353 175.883 176.094 0.237 0.000 1.022 179 V CA -0.566 61.954 62.300 0.367 0.000 0.850 179 V CB 1.662 33.751 31.823 0.443 0.000 0.992 179 V HN 0.644 nan 8.190 nan 0.000 0.426 180 R N 5.508 126.114 120.500 0.177 0.000 2.628 180 R HA 0.540 4.879 4.340 -0.002 0.000 0.288 180 R C -2.838 173.509 176.300 0.077 0.000 0.980 180 R CA -1.840 54.336 56.100 0.127 0.000 0.891 180 R CB 3.190 33.572 30.300 0.135 0.000 1.188 180 R HN 0.407 nan 8.270 nan 0.000 0.450 181 P HA 0.128 nan 4.420 nan 0.000 0.274 181 P C -0.944 176.260 177.300 -0.160 0.000 1.237 181 P CA -0.156 62.822 63.100 -0.204 0.000 0.793 181 P CB 0.636 32.118 31.700 -0.363 0.000 0.977 182 W N 1.548 122.628 121.300 -0.367 0.000 2.936 182 W HA 0.520 5.179 4.660 -0.001 0.000 0.338 182 W C -2.264 174.023 176.519 -0.386 0.000 1.121 182 W CA -1.105 56.070 57.345 -0.283 0.000 1.209 182 W CB 0.409 29.797 29.460 -0.120 0.000 1.420 182 W HN 0.270 nan 8.180 nan 0.000 0.516 183 Y N 2.109 122.549 120.300 0.233 0.000 2.377 183 Y HA 0.235 4.783 4.550 -0.002 0.000 0.339 183 Y C 0.765 176.771 175.900 0.177 0.000 1.011 183 Y CA -0.813 57.312 58.100 0.041 0.000 1.093 183 Y CB 1.941 40.425 38.460 0.040 0.000 1.201 183 Y HN 0.495 nan 8.280 nan 0.000 0.455 188 R N 0.229 120.778 120.500 0.081 0.000 2.726 188 R HA 0.774 5.113 4.340 -0.002 0.000 0.272 188 R C 0.475 176.826 176.300 0.085 0.000 1.097 188 R CA -0.090 56.065 56.100 0.091 0.000 1.198 188 R CB 0.342 30.654 30.300 0.018 0.000 1.114 188 R HN 1.013 nan 8.270 nan 0.000 0.550 189 V N 1.793 121.696 119.914 -0.019 0.000 2.446 189 V HA 0.225 4.344 4.120 -0.002 0.000 0.276 189 V C 1.959 177.728 176.094 -0.542 0.000 1.030 189 V CA 0.730 62.819 62.300 -0.351 0.000 1.033 189 V CB 0.699 32.290 31.823 -0.387 0.000 0.993 189 V HN 1.058 nan 8.190 nan 0.000 0.477 190 G N 3.424 111.641 108.800 -0.972 0.000 2.408 190 G HA2 0.372 4.331 3.960 -0.002 0.000 0.217 190 G HA3 0.372 4.331 3.960 -0.002 0.000 0.217 190 G C 0.659 174.681 174.900 -1.463 0.000 1.150 190 G CA 0.868 45.024 45.100 -1.573 0.000 0.776 190 G HN 1.215 nan 8.290 nan 0.000 0.542 191 G N -1.813 106.070 108.800 -1.528 0.000 2.399 191 G HA2 0.495 4.454 3.960 -0.002 0.000 0.256 191 G HA3 0.495 4.454 3.960 -0.002 0.000 0.256 191 G C -1.436 173.147 174.900 -0.529 0.000 1.236 191 G CA 0.220 44.873 45.100 -0.745 0.000 0.914 191 G HN 1.158 nan 8.290 nan 0.000 0.482 192 V N -2.552 117.361 119.914 -0.002 0.000 3.078 192 V HA 0.921 5.040 4.120 -0.002 0.000 0.311 192 V C -0.598 175.675 176.094 0.297 0.000 1.138 192 V CA -1.077 61.292 62.300 0.115 0.000 1.007 192 V CB 1.539 33.361 31.823 -0.003 0.000 1.045 192 V HN 1.092 nan 8.190 nan 0.000 0.432 193 V N 3.369 123.418 119.914 0.225 0.000 2.555 193 V HA 0.629 4.748 4.120 -0.002 0.000 0.302 193 V C -0.297 175.882 176.094 0.141 0.000 1.038 193 V CA -0.330 62.051 62.300 0.135 0.000 0.887 193 V CB 1.498 33.385 31.823 0.107 0.000 0.991 193 V HN 0.810 nan 8.190 nan 0.000 0.434 194 I N 4.596 125.232 120.570 0.111 0.000 2.545 194 I HA 0.550 4.719 4.170 -0.002 0.000 0.292 194 I C -1.151 175.211 176.117 0.409 0.000 1.040 194 I CA -0.530 60.910 61.300 0.234 0.000 1.068 194 I CB 2.168 40.272 38.000 0.173 0.000 1.251 194 I HN 0.641 nan 8.210 nan 0.000 0.424 195 F N 5.040 125.191 119.950 0.335 0.000 2.529 195 F HA 0.732 5.258 4.527 -0.002 0.000 0.320 195 F C -0.602 175.422 175.800 0.374 0.000 1.118 195 F CA -0.141 58.077 58.000 0.362 0.000 0.915 195 F CB 1.861 41.007 39.000 0.243 0.000 1.161 195 F HN 0.497 nan 8.300 nan 0.000 0.445 196 T N 1.975 116.254 114.554 -0.459 0.000 2.893 196 T HA 0.488 4.837 4.350 -0.002 0.000 0.293 196 T C -1.364 172.920 174.700 -0.694 0.000 1.027 196 T CA -0.783 60.980 62.100 -0.561 0.000 0.988 196 T CB 1.905 70.646 68.868 -0.211 0.000 1.043 196 T HN 0.815 nan 8.240 nan 0.000 0.461 197 E N 0.996 120.900 120.200 -0.494 0.000 2.241 197 E HA 0.486 4.835 4.350 -0.002 0.000 0.263 197 E C -0.601 175.982 176.600 -0.029 0.000 0.882 197 E CA -0.493 55.799 56.400 -0.180 0.000 0.769 197 E CB 1.144 30.842 29.700 -0.003 0.000 1.185 197 E HN 0.923 nan 8.360 nan 0.000 0.415 198 D N 5.080 125.469 120.400 -0.019 0.000 2.417 198 D HA 0.266 4.905 4.640 -0.002 0.000 0.250 198 D C 0.331 176.670 176.300 0.065 0.000 1.166 198 D CA 0.249 54.266 54.000 0.028 0.000 0.881 198 D CB 0.382 41.178 40.800 -0.007 0.000 1.164 198 D HN 0.354 nan 8.370 nan 0.000 0.467 199 I N 0.000 120.637 120.570 0.112 0.000 2.984 199 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 199 I CA 0.000 61.355 61.300 0.092 0.000 1.566 199 I CB 0.000 38.077 38.000 0.127 0.000 1.214 199 I HN 0.000 nan 8.210 nan 0.000 0.494