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 3fg8_1_D DATA FIRST_RESID 119 DATA SEQUENCE GRENLYFQGG LGFXALDEDL RIIYVNSGCL RHVRRSRDEL LGRVVTEVLP DATA SEQUENCE ETQGSYFDAL CRKVLATGRE QQTRVDSLYS PGXTIEVTAA ADSGALVVHF DATA SEQUENCE RDVTAE 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 119 G C 0.000 175.033 174.900 0.222 0.000 0.946 119 G CA 0.000 45.192 45.100 0.154 0.000 0.502 120 R N 1.456 122.068 120.500 0.188 0.000 2.404 120 R HA 0.304 4.645 4.340 0.002 0.000 0.315 120 R C 0.012 176.464 176.300 0.254 0.000 1.032 120 R CA 0.030 56.249 56.100 0.199 0.000 0.992 120 R CB 0.332 30.729 30.300 0.163 0.000 0.959 120 R HN 0.504 nan 8.270 nan 0.000 0.428 121 E N 2.767 123.050 120.200 0.138 0.000 2.374 121 E HA 0.166 4.517 4.350 0.002 0.000 0.260 121 E C -0.521 176.133 176.600 0.090 0.000 1.101 121 E CA -0.172 56.230 56.400 0.004 0.000 0.907 121 E CB 0.848 30.388 29.700 -0.266 0.000 1.014 121 E HN 0.782 nan 8.360 nan 0.000 0.427 122 N N -0.303 118.441 118.700 0.074 0.000 3.243 122 N HA 0.186 4.927 4.740 0.002 0.000 0.280 122 N C -0.181 175.100 175.510 -0.382 0.000 1.545 122 N CA -0.778 52.330 53.050 0.096 0.000 0.854 122 N CB 0.195 38.761 38.487 0.131 0.000 1.612 122 N HN 0.312 nan 8.380 nan 0.000 0.577 123 L N -1.457 119.591 121.223 -0.291 0.000 2.187 123 L HA -0.116 4.225 4.340 0.002 0.000 0.213 123 L C 1.399 178.039 176.870 -0.383 0.000 1.100 123 L CA 1.464 55.992 54.840 -0.521 0.000 0.765 123 L CB -0.399 41.480 42.059 -0.300 0.000 0.904 123 L HN 0.570 nan 8.230 nan 0.000 0.437 124 Y N -0.885 119.244 120.300 -0.286 0.000 2.343 124 Y HA 0.010 4.560 4.550 0.001 0.000 0.294 124 Y C 0.714 176.556 175.900 -0.097 0.000 1.122 124 Y CA -0.066 57.931 58.100 -0.172 0.000 1.173 124 Y CB 0.397 38.809 38.460 -0.080 0.000 1.077 124 Y HN 0.018 nan 8.280 nan 0.000 0.542 125 F N 2.247 122.091 119.950 -0.178 0.000 2.291 125 F HA 0.332 4.860 4.527 0.002 0.000 0.368 125 F C 0.688 176.355 175.800 -0.222 0.000 1.085 125 F CA -0.692 57.187 58.000 -0.203 0.000 1.165 125 F CB 0.468 39.425 39.000 -0.071 0.000 1.429 125 F HN 0.028 nan 8.300 nan 0.000 0.503 126 Q N 3.681 123.027 119.800 -0.757 0.000 2.398 126 Q HA 0.160 4.501 4.340 0.002 0.000 0.204 126 Q C 1.596 177.241 176.000 -0.591 0.000 0.932 126 Q CA 0.479 55.878 55.803 -0.673 0.000 0.916 126 Q CB 0.272 28.675 28.738 -0.559 0.000 1.024 126 Q HN 1.038 nan 8.270 nan 0.000 0.504 127 G N 0.905 109.091 108.800 -1.024 0.000 2.321 127 G HA2 -0.285 3.676 3.960 0.002 0.000 0.287 127 G HA3 -0.285 3.676 3.960 0.002 0.000 0.287 127 G C 0.762 175.491 174.900 -0.285 0.000 1.018 127 G CA 0.494 45.170 45.100 -0.707 0.000 0.855 127 G HN 0.640 nan 8.290 nan 0.000 0.507 128 G N -2.067 106.598 108.800 -0.224 0.000 2.155 128 G HA2 -0.246 3.715 3.960 0.002 0.000 0.257 128 G HA3 -0.246 3.715 3.960 0.002 0.000 0.257 128 G C 0.460 175.288 174.900 -0.120 0.000 0.983 128 G CA 0.783 45.806 45.100 -0.129 0.000 0.676 128 G HN 1.353 nan 8.290 nan 0.000 0.528 129 L N 0.208 121.363 121.223 -0.113 0.000 2.399 129 L HA 0.669 5.010 4.340 0.002 0.000 0.265 129 L C 1.391 178.176 176.870 -0.141 0.000 1.089 129 L CA -0.595 54.129 54.840 -0.193 0.000 0.802 129 L CB 0.977 42.889 42.059 -0.245 0.000 1.180 129 L HN 0.149 nan 8.230 nan 0.000 0.454 130 G N 0.599 109.082 108.800 -0.528 0.000 2.378 130 G HA2 0.404 4.365 3.960 0.002 0.000 0.255 130 G HA3 0.404 4.365 3.960 0.002 0.000 0.255 130 G C -0.996 173.763 174.900 -0.233 0.000 1.270 130 G CA 0.014 44.878 45.100 -0.394 0.000 0.876 130 G HN 0.297 nan 8.290 nan 0.000 0.521 134 L N 2.592 123.909 121.223 0.157 0.000 2.329 134 L HA 0.539 4.880 4.340 0.002 0.000 0.279 134 L C 0.170 177.094 176.870 0.090 0.000 1.014 134 L CA -1.037 53.873 54.840 0.116 0.000 0.814 134 L CB 1.764 43.888 42.059 0.107 0.000 1.257 134 L HN 0.962 nan 8.230 nan 0.000 0.424 135 D N 1.020 121.464 120.400 0.074 0.000 2.440 135 D HA 0.017 4.658 4.640 0.002 0.000 0.269 135 D C 0.657 176.983 176.300 0.043 0.000 1.249 135 D CA -0.354 53.680 54.000 0.056 0.000 1.055 135 D CB 0.627 41.457 40.800 0.051 0.000 1.104 135 D HN 0.349 nan 8.370 nan 0.000 0.561 136 E N -0.801 119.418 120.200 0.033 0.000 2.338 136 E HA -0.086 4.265 4.350 0.002 0.000 0.197 136 E C 0.273 176.886 176.600 0.022 0.000 1.007 136 E CA 0.739 57.154 56.400 0.024 0.000 0.849 136 E CB -0.141 29.570 29.700 0.019 0.000 0.774 136 E HN 0.452 nan 8.360 nan 0.000 0.506 137 D N -0.062 120.354 120.400 0.026 0.000 2.368 137 D HA 0.135 4.776 4.640 0.002 0.000 0.218 137 D C 0.724 177.041 176.300 0.029 0.000 1.112 137 D CA -0.172 53.842 54.000 0.024 0.000 0.834 137 D CB 0.473 41.287 40.800 0.023 0.000 0.953 137 D HN 0.049 nan 8.370 nan 0.000 0.505 138 L N 0.168 121.413 121.223 0.035 0.000 4.232 138 L HA -0.287 4.054 4.340 0.002 0.000 0.415 138 L C 0.092 176.994 176.870 0.053 0.000 1.168 138 L CA 0.632 55.499 54.840 0.046 0.000 0.966 138 L CB -1.408 40.674 42.059 0.039 0.000 2.052 138 L HN 0.102 nan 8.230 nan 0.000 0.887 139 R N 0.756 121.285 120.500 0.049 0.000 2.438 139 R HA 0.449 4.790 4.340 0.002 0.000 0.287 139 R C 0.327 176.665 176.300 0.063 0.000 1.077 139 R CA -0.636 55.493 56.100 0.049 0.000 1.034 139 R CB 0.932 31.257 30.300 0.042 0.000 0.993 139 R HN 0.161 nan 8.270 nan 0.000 0.459 140 I N 4.743 125.348 120.570 0.059 0.000 2.483 140 I HA -0.081 4.090 4.170 0.002 0.000 0.291 140 I C 1.389 177.549 176.117 0.071 0.000 1.112 140 I CA 0.249 61.590 61.300 0.068 0.000 1.350 140 I CB 0.282 38.307 38.000 0.041 0.000 1.419 140 I HN 0.641 nan 8.210 nan 0.000 0.523 141 I N 4.799 125.433 120.570 0.106 0.000 4.035 141 I HA 0.231 4.402 4.170 0.002 0.000 0.321 141 I C 0.041 176.269 176.117 0.184 0.000 1.289 141 I CA 0.206 61.577 61.300 0.118 0.000 1.236 141 I CB -0.133 37.932 38.000 0.108 0.000 1.076 141 I HN 0.413 nan 8.210 nan 0.000 0.418 142 Y N 0.436 120.771 120.300 0.058 0.000 2.479 142 Y HA 0.751 5.302 4.550 0.001 0.000 0.338 142 Y C -1.776 174.170 175.900 0.076 0.000 1.055 142 Y CA -1.535 56.601 58.100 0.060 0.000 1.023 142 Y CB 1.960 40.459 38.460 0.064 0.000 1.287 142 Y HN -0.164 nan 8.280 nan 0.000 0.447 143 V N 7.400 126.850 119.914 -0.773 0.000 2.752 143 V HA 0.422 4.543 4.120 0.002 0.000 0.302 143 V C -1.527 174.160 176.094 -0.677 0.000 1.133 143 V CA -0.591 61.374 62.300 -0.557 0.000 0.919 143 V CB 1.536 33.236 31.823 -0.205 0.000 1.026 143 V HN 0.984 nan 8.190 nan 0.000 0.429 144 N N 4.151 122.583 118.700 -0.446 0.000 2.405 144 N HA 0.282 5.023 4.740 0.002 0.000 0.269 144 N C 1.299 176.752 175.510 -0.095 0.000 1.249 144 N CA 0.117 53.031 53.050 -0.227 0.000 0.974 144 N CB 1.083 39.566 38.487 -0.007 0.000 1.204 144 N HN 0.652 nan 8.380 nan 0.000 0.565 145 S N -1.484 114.187 115.700 -0.049 0.000 2.370 145 S HA -0.087 4.384 4.470 0.002 0.000 0.226 145 S C 1.924 176.529 174.600 0.007 0.000 1.033 145 S CA 1.171 59.357 58.200 -0.023 0.000 1.011 145 S CB -1.476 61.715 63.200 -0.016 0.000 0.852 145 S HN 0.774 nan 8.310 nan 0.000 0.457 146 G N 0.375 109.183 108.800 0.014 0.000 2.418 146 G HA2 -0.243 3.718 3.960 0.002 0.000 0.217 146 G HA3 -0.243 3.718 3.960 0.002 0.000 0.217 146 G C 1.804 176.781 174.900 0.129 0.000 1.158 146 G CA 0.883 46.005 45.100 0.037 0.000 0.771 146 G HN 0.647 nan 8.290 nan 0.000 0.545 147 C N 0.187 119.557 119.300 0.116 0.000 2.432 147 C HA 0.118 4.579 4.460 0.002 0.000 0.277 147 C C 2.968 178.028 174.990 0.116 0.000 1.249 147 C CA 0.847 59.994 59.018 0.216 0.000 1.725 147 C CB -1.122 26.709 27.740 0.152 0.000 2.028 147 C HN 0.423 nan 8.230 nan 0.000 0.477 148 L N 0.785 122.026 121.223 0.029 0.000 2.046 148 L HA -0.160 4.181 4.340 0.002 0.000 0.208 148 L C 2.888 179.760 176.870 0.003 0.000 1.077 148 L CA 2.122 56.953 54.840 -0.015 0.000 0.747 148 L CB -0.841 41.197 42.059 -0.035 0.000 0.896 148 L HN 0.445 nan 8.230 nan 0.000 0.432 149 R N -0.414 120.113 120.500 0.044 0.000 2.083 149 R HA -0.279 4.062 4.340 0.002 0.000 0.237 149 R C 2.383 178.728 176.300 0.075 0.000 1.137 149 R CA 2.174 58.308 56.100 0.055 0.000 0.951 149 R CB -0.498 29.847 30.300 0.074 0.000 0.851 149 R HN 0.365 nan 8.270 nan 0.000 0.434 150 H N 0.130 119.224 119.070 0.041 0.000 2.353 150 H HA -0.083 4.474 4.556 0.001 0.000 0.300 150 H C 1.777 177.034 175.328 -0.118 0.000 1.090 150 H CA 2.290 58.347 56.048 0.016 0.000 1.327 150 H CB 0.069 29.893 29.762 0.105 0.000 1.383 150 H HN 0.205 nan 8.280 nan 0.000 0.508 151 V N -2.027 117.757 119.914 -0.217 0.000 3.541 151 V HA 0.206 4.327 4.120 0.002 0.000 0.267 151 V C 0.761 176.705 176.094 -0.250 0.000 1.213 151 V CA 0.595 62.608 62.300 -0.479 0.000 1.149 151 V CB -0.583 30.846 31.823 -0.657 0.000 0.822 151 V HN 0.430 nan 8.190 nan 0.000 0.462 152 R N 0.455 120.875 120.500 -0.133 0.000 3.267 152 R HA -0.112 4.229 4.340 0.002 0.000 0.254 152 R C -0.441 175.817 176.300 -0.070 0.000 0.993 152 R CA 0.483 56.538 56.100 -0.075 0.000 0.670 152 R CB -1.032 29.235 30.300 -0.055 0.000 1.125 152 R HN 0.569 nan 8.270 nan 0.000 0.434 153 R N -0.246 120.209 120.500 -0.076 0.000 2.837 153 R HA 0.400 4.741 4.340 0.002 0.000 0.271 153 R C 0.278 176.548 176.300 -0.050 0.000 0.993 153 R CA -0.571 55.489 56.100 -0.065 0.000 0.931 153 R CB 1.685 31.932 30.300 -0.089 0.000 1.206 153 R HN 0.255 nan 8.270 nan 0.000 0.474 154 S N -0.144 115.533 115.700 -0.040 0.000 2.632 154 S HA 0.247 4.718 4.470 0.002 0.000 0.267 154 S C 1.175 175.751 174.600 -0.039 0.000 1.276 154 S CA -0.597 57.583 58.200 -0.033 0.000 0.998 154 S CB 1.935 65.120 63.200 -0.024 0.000 0.953 154 S HN 0.687 nan 8.310 nan 0.000 0.547 155 R N 0.567 121.044 120.500 -0.038 0.000 2.083 155 R HA -0.151 4.189 4.340 0.002 0.000 0.237 155 R C 1.156 177.437 176.300 -0.031 0.000 1.137 155 R CA 2.232 58.307 56.100 -0.043 0.000 0.951 155 R CB -0.640 29.635 30.300 -0.040 0.000 0.851 155 R HN 0.777 nan 8.270 nan 0.000 0.434 156 D N 0.288 120.675 120.400 -0.023 0.000 2.149 156 D HA -0.174 4.467 4.640 0.002 0.000 0.198 156 D C 1.666 177.957 176.300 -0.015 0.000 0.990 156 D CA 1.323 55.314 54.000 -0.015 0.000 0.839 156 D CB -0.155 40.638 40.800 -0.011 0.000 0.948 156 D HN 0.449 nan 8.370 nan 0.000 0.460 157 E N -0.355 119.833 120.200 -0.020 0.000 2.153 157 E HA -0.077 4.274 4.350 0.002 0.000 0.194 157 E C 2.069 178.656 176.600 -0.021 0.000 0.988 157 E CA 0.527 56.914 56.400 -0.020 0.000 0.811 157 E CB 0.161 29.845 29.700 -0.027 0.000 0.746 157 E HN 0.310 nan 8.360 nan 0.000 0.466 158 L N -0.063 121.144 121.223 -0.027 0.000 2.388 158 L HA 0.117 4.458 4.340 0.002 0.000 0.209 158 L C 0.735 177.598 176.870 -0.013 0.000 1.061 158 L CA -0.357 54.467 54.840 -0.026 0.000 0.834 158 L CB 0.122 42.154 42.059 -0.044 0.000 1.029 158 L HN 0.115 nan 8.230 nan 0.000 0.473 159 L N 1.334 122.549 121.223 -0.014 0.000 2.499 159 L HA 0.215 4.556 4.340 0.002 0.000 0.273 159 L C 1.181 178.058 176.870 0.010 0.000 1.195 159 L CA 1.332 56.171 54.840 -0.001 0.000 0.882 159 L CB 0.427 42.483 42.059 -0.004 0.000 1.133 159 L HN 0.386 nan 8.230 nan 0.000 0.483 160 G N 2.807 111.620 108.800 0.022 0.000 2.184 160 G HA2 -0.255 3.706 3.960 0.002 0.000 0.264 160 G HA3 -0.255 3.706 3.960 0.002 0.000 0.264 160 G C 0.577 175.490 174.900 0.022 0.000 0.975 160 G CA 0.169 45.284 45.100 0.025 0.000 0.642 160 G HN 0.550 nan 8.290 nan 0.000 0.536 161 R N -0.032 120.480 120.500 0.019 0.000 2.500 161 R HA 0.529 4.870 4.340 0.002 0.000 0.275 161 R C 0.561 176.876 176.300 0.026 0.000 1.051 161 R CA -0.765 55.345 56.100 0.018 0.000 1.088 161 R CB 0.934 31.240 30.300 0.011 0.000 1.063 161 R HN 0.134 nan 8.270 nan 0.000 0.511 162 V N 2.885 122.815 119.914 0.025 0.000 2.529 162 V HA -0.068 4.053 4.120 0.002 0.000 0.292 162 V C 2.005 178.122 176.094 0.038 0.000 1.028 162 V CA 0.219 62.538 62.300 0.032 0.000 1.074 162 V CB 1.285 33.124 31.823 0.027 0.000 0.958 162 V HN 0.636 nan 8.190 nan 0.000 0.481 163 V N 5.146 125.092 119.914 0.053 0.000 2.380 163 V HA -0.249 3.872 4.120 0.002 0.000 0.251 163 V C 2.379 178.510 176.094 0.063 0.000 1.063 163 V CA 3.002 65.343 62.300 0.067 0.000 1.055 163 V CB -0.301 31.591 31.823 0.114 0.000 0.657 163 V HN 1.183 nan 8.190 nan 0.000 0.455 164 T N -2.886 111.703 114.554 0.059 0.000 2.995 164 T HA -0.082 4.269 4.350 0.002 0.000 0.269 164 T C 1.530 176.252 174.700 0.037 0.000 1.091 164 T CA 1.339 63.469 62.100 0.052 0.000 1.128 164 T CB -0.298 68.595 68.868 0.042 0.000 0.891 164 T HN 0.701 nan 8.240 nan 0.000 0.492 165 E N 1.207 121.425 120.200 0.030 0.000 2.122 165 E HA -0.003 4.348 4.350 0.002 0.000 0.190 165 E C 2.426 179.038 176.600 0.020 0.000 0.977 165 E CA 1.219 57.632 56.400 0.022 0.000 0.820 165 E CB -0.090 29.621 29.700 0.018 0.000 0.770 165 E HN 0.602 nan 8.360 nan 0.000 0.462 166 V N -1.490 118.436 119.914 0.019 0.000 3.307 166 V HA 0.149 4.270 4.120 0.002 0.000 0.253 166 V C 1.127 177.229 176.094 0.013 0.000 1.149 166 V CA 0.356 62.661 62.300 0.009 0.000 1.112 166 V CB -0.099 31.722 31.823 -0.003 0.000 0.777 166 V HN 0.052 nan 8.190 nan 0.000 0.464 167 L N 2.140 123.381 121.223 0.030 0.000 2.784 167 L HA 0.409 4.750 4.340 0.002 0.000 0.241 167 L C -1.583 175.340 176.870 0.088 0.000 1.352 167 L CA -1.243 53.639 54.840 0.071 0.000 0.911 167 L CB 1.368 43.444 42.059 0.029 0.000 1.227 167 L HN 0.100 nan 8.230 nan 0.000 0.501 168 P HA -0.142 nan 4.420 nan 0.000 0.220 168 P C 0.908 178.222 177.300 0.024 0.000 1.148 168 P CA 1.101 64.225 63.100 0.039 0.000 0.803 168 P CB 0.485 32.200 31.700 0.024 0.000 0.782 169 E N 0.041 120.249 120.200 0.014 0.000 2.233 169 E HA -0.174 4.177 4.350 0.002 0.000 0.199 169 E C 1.990 178.549 176.600 -0.068 0.000 1.004 169 E CA 2.161 58.521 56.400 -0.068 0.000 0.819 169 E CB -1.272 28.304 29.700 -0.207 0.000 0.738 169 E HN 0.456 nan 8.360 nan 0.000 0.478 170 T N -2.113 112.440 114.554 -0.003 0.000 3.023 170 T HA -0.138 4.213 4.350 0.002 0.000 0.266 170 T C 1.063 175.790 174.700 0.045 0.000 1.093 170 T CA 0.150 62.264 62.100 0.024 0.000 1.129 170 T CB -0.063 68.869 68.868 0.107 0.000 0.899 170 T HN 0.088 nan 8.240 nan 0.000 0.491 171 Q N 1.051 120.870 119.800 0.032 0.000 2.286 171 Q HA 0.411 4.752 4.340 0.002 0.000 0.267 171 Q C 1.080 177.082 176.000 0.003 0.000 1.028 171 Q CA 0.644 56.460 55.803 0.021 0.000 0.901 171 Q CB -0.167 28.583 28.738 0.020 0.000 1.183 171 Q HN 0.626 nan 8.270 nan 0.000 0.392 172 G N 2.647 111.446 108.800 -0.002 0.000 2.157 172 G HA2 -0.295 3.666 3.960 0.002 0.000 0.248 172 G HA3 -0.295 3.666 3.960 0.002 0.000 0.248 172 G C 0.023 174.923 174.900 -0.000 0.000 0.979 172 G CA 0.362 45.461 45.100 -0.003 0.000 0.650 172 G HN 0.858 nan 8.290 nan 0.000 0.529 173 S N -0.753 114.939 115.700 -0.014 0.000 2.758 173 S HA 0.641 5.112 4.470 0.002 0.000 0.292 173 S C 1.309 175.886 174.600 -0.037 0.000 1.131 173 S CA 0.159 58.352 58.200 -0.011 0.000 0.997 173 S CB 0.914 64.078 63.200 -0.060 0.000 1.111 173 S HN 1.359 nan 8.310 nan 0.000 0.552 174 Y N -0.281 120.056 120.300 0.062 0.000 2.315 174 Y HA -0.024 4.527 4.550 0.002 0.000 0.288 174 Y C 1.729 177.682 175.900 0.087 0.000 1.154 174 Y CA 1.101 59.235 58.100 0.057 0.000 1.229 174 Y CB -0.633 37.858 38.460 0.051 0.000 0.980 174 Y HN 0.614 nan 8.280 nan 0.000 0.540 175 F N 1.674 120.885 119.950 -1.232 0.000 2.234 175 F HA -0.048 4.480 4.527 0.001 0.000 0.296 175 F C 2.277 177.887 175.800 -0.315 0.000 1.089 175 F CA 1.554 59.053 58.000 -0.834 0.000 1.343 175 F CB -0.534 37.977 39.000 -0.815 0.000 1.040 175 F HN 0.166 nan 8.300 nan 0.000 0.498 176 D N 0.714 120.999 120.400 -0.193 0.000 2.103 176 D HA -0.256 4.385 4.640 0.002 0.000 0.190 176 D C 2.268 178.460 176.300 -0.180 0.000 0.997 176 D CA 1.801 55.711 54.000 -0.150 0.000 0.833 176 D CB -0.469 40.298 40.800 -0.055 0.000 0.961 176 D HN 0.333 nan 8.370 nan 0.000 0.447 177 A N 0.393 123.140 122.820 -0.122 0.000 1.908 177 A HA -0.171 4.150 4.320 0.002 0.000 0.218 177 A C 2.388 179.906 177.584 -0.109 0.000 1.181 177 A CA 1.582 53.573 52.037 -0.077 0.000 0.627 177 A CB -0.914 18.077 19.000 -0.014 0.000 0.818 177 A HN 0.384 nan 8.150 nan 0.000 0.445 178 L N -0.447 120.679 121.223 -0.161 0.000 2.017 178 L HA -0.175 4.166 4.340 0.002 0.000 0.208 178 L C 2.606 179.332 176.870 -0.241 0.000 1.073 178 L CA 2.216 56.957 54.840 -0.166 0.000 0.745 178 L CB -0.704 41.262 42.059 -0.155 0.000 0.894 178 L HN 0.492 nan 8.230 nan 0.000 0.432 179 C N -0.611 118.443 119.300 -0.410 0.000 2.432 179 C HA -0.136 4.325 4.460 0.002 0.000 0.277 179 C C 2.778 177.660 174.990 -0.180 0.000 1.249 179 C CA 0.752 59.566 59.018 -0.341 0.000 1.725 179 C CB -1.044 26.430 27.740 -0.443 0.000 2.028 179 C HN 0.489 nan 8.230 nan 0.000 0.477 180 R N 0.913 121.322 120.500 -0.151 0.000 2.103 180 R HA -0.157 4.184 4.340 0.002 0.000 0.242 180 R C 2.311 178.571 176.300 -0.066 0.000 1.142 180 R CA 1.370 57.417 56.100 -0.087 0.000 0.960 180 R CB -0.302 29.956 30.300 -0.069 0.000 0.858 180 R HN 0.594 nan 8.270 nan 0.000 0.439 181 K N 0.261 120.620 120.400 -0.069 0.000 2.063 181 K HA -0.129 4.192 4.320 0.002 0.000 0.208 181 K C 2.122 178.697 176.600 -0.041 0.000 1.048 181 K CA 1.502 57.761 56.287 -0.046 0.000 0.928 181 K CB -0.157 32.319 32.500 -0.040 0.000 0.713 181 K HN 0.041 nan 8.250 nan 0.000 0.442 182 V N 2.056 121.937 119.914 -0.056 0.000 2.295 182 V HA -0.250 3.871 4.120 0.002 0.000 0.246 182 V C 2.294 178.371 176.094 -0.029 0.000 1.049 182 V CA 1.622 63.898 62.300 -0.039 0.000 1.024 182 V CB -0.461 31.334 31.823 -0.047 0.000 0.648 182 V HN 0.274 nan 8.190 nan 0.000 0.447 183 L N 0.165 121.366 121.223 -0.037 0.000 2.083 183 L HA -0.130 4.211 4.340 0.002 0.000 0.209 183 L C 2.609 179.469 176.870 -0.017 0.000 1.083 183 L CA 1.579 56.405 54.840 -0.024 0.000 0.752 183 L CB -0.761 41.282 42.059 -0.026 0.000 0.899 183 L HN 0.366 nan 8.230 nan 0.000 0.433 184 A N -0.426 122.381 122.820 -0.021 0.000 2.021 184 A HA -0.094 4.227 4.320 0.002 0.000 0.216 184 A C 2.265 179.843 177.584 -0.010 0.000 1.163 184 A CA 1.663 53.691 52.037 -0.015 0.000 0.676 184 A CB -0.433 18.556 19.000 -0.017 0.000 0.818 184 A HN 0.492 nan 8.150 nan 0.000 0.453 185 T N -6.227 108.320 114.554 -0.011 0.000 2.959 185 T HA 0.405 4.756 4.350 0.002 0.000 0.254 185 T C 1.506 176.205 174.700 -0.002 0.000 1.003 185 T CA 1.147 63.243 62.100 -0.006 0.000 0.950 185 T CB 0.187 69.052 68.868 -0.006 0.000 1.090 185 T HN 1.585 nan 8.240 nan 0.000 0.503 186 G N 2.116 110.914 108.800 -0.003 0.000 2.196 186 G HA2 -0.248 3.713 3.960 0.002 0.000 0.268 186 G HA3 -0.248 3.713 3.960 0.002 0.000 0.268 186 G C 0.181 175.085 174.900 0.007 0.000 0.975 186 G CA 0.166 45.268 45.100 0.003 0.000 0.648 186 G HN 0.643 nan 8.290 nan 0.000 0.538 187 R N 0.602 121.105 120.500 0.004 0.000 2.598 187 R HA 0.458 4.799 4.340 0.002 0.000 0.279 187 R C 0.426 176.731 176.300 0.009 0.000 0.984 187 R CA -0.838 55.267 56.100 0.009 0.000 0.999 187 R CB 0.901 31.205 30.300 0.008 0.000 1.114 187 R HN 0.555 nan 8.270 nan 0.000 0.493 188 E N 2.029 122.240 120.200 0.018 0.000 2.414 188 E HA -0.076 4.275 4.350 0.002 0.000 0.263 188 E C -0.736 175.868 176.600 0.007 0.000 1.000 188 E CA 0.222 56.633 56.400 0.019 0.000 0.914 188 E CB 0.626 30.348 29.700 0.037 0.000 0.948 188 E HN 0.152 nan 8.360 nan 0.000 0.444 189 Q N 3.234 123.030 119.800 -0.006 0.000 2.356 189 Q HA 0.291 4.632 4.340 0.002 0.000 0.270 189 Q C -1.143 174.852 176.000 -0.010 0.000 1.058 189 Q CA -0.554 55.244 55.803 -0.008 0.000 0.802 189 Q CB 2.100 30.826 28.738 -0.020 0.000 1.303 189 Q HN 0.631 nan 8.270 nan 0.000 0.444 190 Q N 0.721 120.522 119.800 0.001 0.000 2.359 190 Q HA 0.682 5.023 4.340 0.002 0.000 0.274 190 Q C -1.518 174.489 176.000 0.011 0.000 1.074 190 Q CA -0.267 55.535 55.803 -0.001 0.000 0.810 190 Q CB 2.539 31.275 28.738 -0.004 0.000 1.342 190 Q HN 0.637 nan 8.270 nan 0.000 0.427 191 T N 1.932 116.495 114.554 0.014 0.000 2.894 191 T HA 0.562 4.913 4.350 0.002 0.000 0.309 191 T C -1.626 173.050 174.700 -0.040 0.000 1.208 191 T CA -0.539 61.557 62.100 -0.005 0.000 1.016 191 T CB 1.261 70.138 68.868 0.015 0.000 1.192 191 T HN 0.598 nan 8.240 nan 0.000 0.491 192 R N 1.992 122.455 120.500 -0.062 0.000 2.295 192 R HA 0.720 5.061 4.340 0.002 0.000 0.324 192 R C -0.666 175.549 176.300 -0.142 0.000 0.968 192 R CA -0.700 55.353 56.100 -0.079 0.000 0.837 192 R CB 1.556 31.830 30.300 -0.043 0.000 1.133 192 R HN 0.536 nan 8.270 nan 0.000 0.450 193 V N -1.377 118.417 119.914 -0.199 0.000 3.159 193 V HA 0.437 4.558 4.120 0.002 0.000 0.308 193 V C -0.828 175.155 176.094 -0.185 0.000 1.190 193 V CA -1.268 60.864 62.300 -0.280 0.000 1.037 193 V CB 2.207 33.636 31.823 -0.656 0.000 1.060 193 V HN 0.599 nan 8.190 nan 0.000 0.437 194 D N 1.713 122.023 120.400 -0.150 0.000 2.390 194 D HA 0.289 4.930 4.640 0.002 0.000 0.249 194 D C 0.402 176.650 176.300 -0.087 0.000 1.144 194 D CA 0.717 54.665 54.000 -0.088 0.000 0.880 194 D CB 1.493 42.256 40.800 -0.061 0.000 1.182 194 D HN 1.002 nan 8.370 nan 0.000 0.451 195 S N 3.459 119.139 115.700 -0.033 0.000 2.546 195 S HA 0.009 4.480 4.470 0.002 0.000 0.290 195 S C 1.610 176.200 174.600 -0.016 0.000 1.290 195 S CA -0.465 57.743 58.200 0.014 0.000 1.069 195 S CB 0.151 63.402 63.200 0.085 0.000 0.846 195 S HN 0.541 nan 8.310 nan 0.000 0.495 196 L N 4.635 125.854 121.223 -0.007 0.000 1.994 196 L HA -0.097 4.244 4.340 0.002 0.000 0.208 196 L C 1.546 178.184 176.870 -0.388 0.000 1.071 196 L CA 1.589 56.307 54.840 -0.203 0.000 0.745 196 L CB -0.436 41.429 42.059 -0.324 0.000 0.892 196 L HN 0.803 nan 8.230 nan 0.000 0.431 197 Y N -2.016 118.190 120.300 -0.157 0.000 2.519 197 Y HA 0.006 4.557 4.550 0.002 0.000 0.287 197 Y C 1.528 177.240 175.900 -0.314 0.000 1.128 197 Y CA 0.419 58.336 58.100 -0.304 0.000 1.282 197 Y CB 0.307 38.447 38.460 -0.534 0.000 1.027 197 Y HN -0.012 nan 8.280 nan 0.000 0.551 198 S N 0.642 116.269 115.700 -0.120 0.000 2.204 198 S HA 0.363 4.834 4.470 0.002 0.000 0.147 198 S C -2.881 171.706 174.600 -0.020 0.000 1.711 198 S CA -1.550 56.612 58.200 -0.063 0.000 1.274 198 S CB -0.172 63.015 63.200 -0.021 0.000 1.257 198 S HN -0.165 nan 8.310 nan 0.000 0.404 199 P HA 0.417 nan 4.420 nan 0.000 0.264 199 P C 0.621 177.912 177.300 -0.015 0.000 1.183 199 P CA 1.162 64.242 63.100 -0.033 0.000 0.763 199 P CB 0.372 32.045 31.700 -0.045 0.000 0.807 203 I N -0.962 119.610 120.570 0.004 0.000 2.785 203 I HA 0.906 5.077 4.170 0.002 0.000 0.302 203 I C -0.526 175.599 176.117 0.012 0.000 1.069 203 I CA -1.114 60.208 61.300 0.037 0.000 1.045 203 I CB 2.484 40.521 38.000 0.063 0.000 1.236 203 I HN 0.703 nan 8.210 nan 0.000 0.429 204 E N 3.664 123.890 120.200 0.044 0.000 2.133 204 E HA 0.569 4.920 4.350 0.002 0.000 0.274 204 E C -1.687 174.939 176.600 0.044 0.000 0.930 204 E CA -0.724 55.690 56.400 0.024 0.000 0.770 204 E CB 1.926 31.640 29.700 0.023 0.000 1.104 204 E HN 0.587 nan 8.360 nan 0.000 0.403 205 V N 4.082 124.018 119.914 0.037 0.000 2.459 205 V HA 0.411 4.532 4.120 0.002 0.000 0.295 205 V C -0.231 175.840 176.094 -0.038 0.000 1.029 205 V CA -0.595 61.747 62.300 0.069 0.000 0.874 205 V CB 1.849 33.822 31.823 0.250 0.000 0.985 205 V HN 0.748 nan 8.190 nan 0.000 0.438 206 T N 3.865 118.274 114.554 -0.241 0.000 2.824 206 T HA 0.786 5.136 4.350 0.002 0.000 0.282 206 T C -0.288 174.264 174.700 -0.246 0.000 0.993 206 T CA -0.391 61.523 62.100 -0.310 0.000 0.967 206 T CB 1.742 70.245 68.868 -0.609 0.000 0.960 206 T HN 0.951 nan 8.240 nan 0.000 0.441 207 A N 2.025 124.787 122.820 -0.097 0.000 2.371 207 A HA 1.000 5.321 4.320 0.002 0.000 0.311 207 A C -0.699 176.881 177.584 -0.007 0.000 1.068 207 A CA -0.795 51.217 52.037 -0.041 0.000 0.744 207 A CB 1.362 20.316 19.000 -0.076 0.000 1.239 207 A HN 1.240 nan 8.150 nan 0.000 0.435 208 A N 0.579 123.422 122.820 0.039 0.000 2.612 208 A HA 0.848 5.169 4.320 0.002 0.000 0.293 208 A C -0.240 177.383 177.584 0.064 0.000 1.075 208 A CA -0.005 52.065 52.037 0.056 0.000 0.680 208 A CB 0.786 19.842 19.000 0.094 0.000 1.279 208 A HN 2.450 nan 8.150 nan 0.000 0.411 209 A N 0.729 123.579 122.820 0.050 0.000 2.363 209 A HA 0.612 4.933 4.320 0.002 0.000 0.270 209 A C -0.556 177.065 177.584 0.062 0.000 1.121 209 A CA 0.164 52.230 52.037 0.049 0.000 0.800 209 A CB 0.202 19.221 19.000 0.032 0.000 1.052 209 A HN 0.835 nan 8.150 nan 0.000 0.493 210 D N 0.839 121.277 120.400 0.063 0.000 2.890 210 D HA 0.392 5.033 4.640 0.002 0.000 0.233 210 D C -0.162 176.160 176.300 0.038 0.000 1.306 210 D CA 0.410 54.444 54.000 0.057 0.000 0.929 210 D CB 0.839 41.688 40.800 0.080 0.000 1.512 210 D HN 0.651 nan 8.370 nan 0.000 0.568 211 S N 2.202 117.915 115.700 0.022 0.000 3.682 211 S HA -0.083 4.388 4.470 0.002 0.000 0.354 211 S C 1.320 175.929 174.600 0.015 0.000 1.034 211 S CA 1.318 59.524 58.200 0.010 0.000 1.084 211 S CB -1.779 61.420 63.200 -0.002 0.000 0.903 211 S HN 1.466 nan 8.310 nan 0.000 0.470 212 G N -0.655 108.157 108.800 0.020 0.000 2.267 212 G HA2 -0.055 3.906 3.960 0.002 0.000 0.257 212 G HA3 -0.055 3.906 3.960 0.002 0.000 0.257 212 G C 0.290 175.208 174.900 0.031 0.000 0.998 212 G CA 0.615 45.728 45.100 0.022 0.000 0.620 212 G HN 2.005 nan 8.290 nan 0.000 0.529 213 A N -0.359 122.486 122.820 0.041 0.000 2.256 213 A HA 0.832 5.153 4.320 0.002 0.000 0.318 213 A C -0.096 177.527 177.584 0.065 0.000 1.103 213 A CA -0.122 51.949 52.037 0.058 0.000 0.860 213 A CB 1.188 20.232 19.000 0.074 0.000 1.182 213 A HN 1.432 nan 8.150 nan 0.000 0.501 214 L N 1.851 123.117 121.223 0.073 0.000 2.255 214 L HA 0.562 4.903 4.340 0.002 0.000 0.289 214 L C -0.825 176.117 176.870 0.120 0.000 1.046 214 L CA -0.041 54.842 54.840 0.071 0.000 0.816 214 L CB 0.646 42.730 42.059 0.042 0.000 1.197 214 L HN 0.309 nan 8.230 nan 0.000 0.427 215 V N 6.044 126.042 119.914 0.141 0.000 2.398 215 V HA 0.635 4.756 4.120 0.002 0.000 0.286 215 V C -0.320 175.898 176.094 0.205 0.000 1.026 215 V CA -0.560 61.873 62.300 0.223 0.000 0.868 215 V CB 1.777 33.762 31.823 0.269 0.000 0.982 215 V HN 0.628 nan 8.190 nan 0.000 0.443 216 V N 3.074 123.119 119.914 0.218 0.000 2.588 216 V HA 0.757 4.877 4.120 0.002 0.000 0.304 216 V C -0.632 175.460 176.094 -0.004 0.000 1.042 216 V CA -0.399 61.980 62.300 0.132 0.000 0.877 216 V CB 1.709 33.715 31.823 0.304 0.000 0.996 216 V HN 1.034 nan 8.190 nan 0.000 0.425 217 H N 3.351 122.255 119.070 -0.277 0.000 2.855 217 H HA 0.848 5.405 4.556 0.001 0.000 0.363 217 H C -1.477 173.747 175.328 -0.172 0.000 1.185 217 H CA -0.957 54.730 56.048 -0.602 0.000 1.174 217 H CB 2.360 31.186 29.762 -1.559 0.000 1.857 217 H HN 0.860 nan 8.280 nan 0.000 0.565 218 F N -0.698 119.145 119.950 -0.179 0.000 2.626 218 F HA 0.724 5.252 4.527 0.001 0.000 0.311 218 F C -1.127 174.617 175.800 -0.092 0.000 1.088 218 F CA -1.200 56.714 58.000 -0.144 0.000 0.949 218 F CB 2.178 41.071 39.000 -0.178 0.000 1.322 218 F HN 0.643 nan 8.300 nan 0.000 0.461 219 R N 1.601 122.153 120.500 0.086 0.000 2.574 219 R HA 0.265 4.605 4.340 0.002 0.000 0.288 219 R C -1.735 174.624 176.300 0.099 0.000 1.004 219 R CA -0.702 55.409 56.100 0.018 0.000 0.895 219 R CB 1.514 31.824 30.300 0.018 0.000 1.191 219 R HN 0.865 nan 8.270 nan 0.000 0.444 220 D N 3.728 124.180 120.400 0.087 0.000 2.358 220 D HA 0.046 4.687 4.640 0.002 0.000 0.258 220 D C 0.481 176.814 176.300 0.055 0.000 1.223 220 D CA 0.068 54.124 54.000 0.092 0.000 0.886 220 D CB 1.388 42.243 40.800 0.092 0.000 1.120 220 D HN 0.351 nan 8.370 nan 0.000 0.482 221 V N 1.196 121.138 119.914 0.047 0.000 3.085 221 V HA 0.274 4.395 4.120 0.002 0.000 0.345 221 V C 0.535 176.643 176.094 0.024 0.000 1.397 221 V CA -0.577 61.741 62.300 0.031 0.000 1.165 221 V CB -0.372 31.465 31.823 0.025 0.000 1.153 221 V HN 0.367 nan 8.190 nan 0.000 0.495 222 T N 2.522 117.093 114.554 0.029 0.000 2.902 222 T HA 0.439 4.790 4.350 0.002 0.000 0.301 222 T C 1.249 175.960 174.700 0.019 0.000 1.012 222 T CA 0.885 62.999 62.100 0.023 0.000 1.151 222 T CB 0.824 69.710 68.868 0.029 0.000 0.946 222 T HN 1.726 nan 8.240 nan 0.000 0.542 223 A N 2.034 124.862 122.820 0.013 0.000 2.798 223 A HA -0.231 4.090 4.320 0.002 0.000 0.282 223 A C 0.669 178.261 177.584 0.012 0.000 1.464 223 A CA 1.548 53.592 52.037 0.011 0.000 0.844 223 A CB -2.056 16.951 19.000 0.011 0.000 1.006 223 A HN 0.927 nan 8.150 nan 0.000 0.577 224 E N 0.000 120.208 120.200 0.013 0.000 2.725 224 E HA 0.000 4.351 4.350 0.002 0.000 0.291 224 E CA 0.000 56.409 56.400 0.014 0.000 0.976 224 E CB 0.000 29.710 29.700 0.016 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440