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_F DATA FIRST_RESID 120 DATA SEQUENCE RENLYFQGGL GFXALDEDLR IIYVNSGCLR HVRRSRDELL GRVVTEVLPE DATA SEQUENCE TQGSYFDALC RKVLATGREQ QTRVDSLYSP GXTIEVTAAA DSGALVVHFR DATA SEQUENCE DVTAE 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 120 R HA 0.000 nan 4.340 nan 0.000 0.208 120 R C 0.000 176.474 176.300 0.289 0.000 0.893 120 R CA 0.000 56.230 56.100 0.216 0.000 0.921 120 R CB 0.000 30.440 30.300 0.233 0.000 0.687 121 E N 2.539 122.853 120.200 0.189 0.000 2.383 121 E HA 0.139 4.489 4.350 0.001 0.000 0.264 121 E C -0.154 176.503 176.600 0.094 0.000 1.050 121 E CA 0.129 56.560 56.400 0.051 0.000 0.896 121 E CB 0.460 30.063 29.700 -0.162 0.000 0.982 121 E HN 0.248 nan 8.360 nan 0.000 0.424 122 N N 0.337 119.070 118.700 0.055 0.000 3.243 122 N HA 0.173 4.913 4.740 0.001 0.000 0.280 122 N C -0.125 175.101 175.510 -0.473 0.000 1.545 122 N CA -0.791 52.277 53.050 0.030 0.000 0.854 122 N CB 0.198 38.743 38.487 0.096 0.000 1.612 122 N HN 0.338 nan 8.380 nan 0.000 0.577 123 L N -1.363 119.634 121.223 -0.378 0.000 2.187 123 L HA -0.141 4.200 4.340 0.001 0.000 0.213 123 L C 1.365 177.986 176.870 -0.415 0.000 1.100 123 L CA 1.569 56.068 54.840 -0.567 0.000 0.765 123 L CB -0.366 41.510 42.059 -0.305 0.000 0.904 123 L HN 0.581 nan 8.230 nan 0.000 0.437 124 Y N -0.809 119.307 120.300 -0.306 0.000 2.314 124 Y HA -0.004 4.547 4.550 0.002 0.000 0.294 124 Y C 0.780 176.609 175.900 -0.117 0.000 1.139 124 Y CA -0.027 57.962 58.100 -0.185 0.000 1.162 124 Y CB 0.189 38.596 38.460 -0.089 0.000 1.121 124 Y HN -0.002 nan 8.280 nan 0.000 0.529 125 F N 2.663 122.501 119.950 -0.187 0.000 2.406 125 F HA 0.291 4.818 4.527 0.000 0.000 0.358 125 F C 0.853 176.518 175.800 -0.225 0.000 1.161 125 F CA -0.379 57.489 58.000 -0.219 0.000 1.185 125 F CB 0.272 39.224 39.000 -0.080 0.000 1.421 125 F HN 0.118 nan 8.300 nan 0.000 0.576 126 Q N 3.745 123.094 119.800 -0.751 0.000 2.398 126 Q HA 0.143 4.484 4.340 0.001 0.000 0.204 126 Q C 1.635 177.315 176.000 -0.533 0.000 0.932 126 Q CA 0.474 55.898 55.803 -0.631 0.000 0.916 126 Q CB 0.229 28.661 28.738 -0.510 0.000 1.024 126 Q HN 1.016 nan 8.270 nan 0.000 0.504 127 G N 0.856 109.096 108.800 -0.932 0.000 2.341 127 G HA2 -0.283 3.677 3.960 0.001 0.000 0.292 127 G HA3 -0.283 3.677 3.960 0.001 0.000 0.292 127 G C 0.775 175.515 174.900 -0.265 0.000 1.021 127 G CA 0.521 45.243 45.100 -0.630 0.000 0.905 127 G HN 0.629 nan 8.290 nan 0.000 0.508 128 G N -2.085 106.589 108.800 -0.210 0.000 2.168 128 G HA2 -0.271 3.689 3.960 0.001 0.000 0.263 128 G HA3 -0.271 3.689 3.960 0.001 0.000 0.263 128 G C 0.528 175.362 174.900 -0.110 0.000 0.977 128 G CA 0.732 45.760 45.100 -0.121 0.000 0.659 128 G HN 1.260 nan 8.290 nan 0.000 0.533 129 L N 0.420 121.583 121.223 -0.101 0.000 2.421 129 L HA 0.621 4.961 4.340 0.001 0.000 0.263 129 L C 1.411 178.180 176.870 -0.170 0.000 1.122 129 L CA -0.376 54.351 54.840 -0.188 0.000 0.804 129 L CB 0.901 42.845 42.059 -0.191 0.000 1.150 129 L HN 0.169 nan 8.230 nan 0.000 0.457 130 G N 0.646 109.095 108.800 -0.585 0.000 2.403 130 G HA2 0.435 4.396 3.960 0.001 0.000 0.259 130 G HA3 0.435 4.396 3.960 0.001 0.000 0.259 130 G C -1.041 173.661 174.900 -0.331 0.000 1.244 130 G CA -0.048 44.756 45.100 -0.494 0.000 0.849 130 G HN 0.293 nan 8.290 nan 0.000 0.532 134 L N 2.557 123.879 121.223 0.165 0.000 2.346 134 L HA 0.524 4.865 4.340 0.001 0.000 0.276 134 L C 0.003 176.929 176.870 0.094 0.000 1.006 134 L CA -1.015 53.898 54.840 0.122 0.000 0.817 134 L CB 1.898 44.025 42.059 0.113 0.000 1.272 134 L HN 0.968 nan 8.230 nan 0.000 0.421 135 D N 1.568 122.015 120.400 0.078 0.000 2.447 135 D HA -0.034 4.607 4.640 0.001 0.000 0.265 135 D C 0.928 177.255 176.300 0.045 0.000 1.250 135 D CA -0.422 53.613 54.000 0.059 0.000 1.046 135 D CB 0.502 41.333 40.800 0.052 0.000 1.095 135 D HN 0.622 nan 8.370 nan 0.000 0.555 136 E N -0.455 119.766 120.200 0.035 0.000 2.401 136 E HA -0.197 4.154 4.350 0.001 0.000 0.199 136 E C -0.176 176.438 176.600 0.024 0.000 1.023 136 E CA 0.885 57.301 56.400 0.026 0.000 0.859 136 E CB -0.344 29.368 29.700 0.021 0.000 0.780 136 E HN 0.446 nan 8.360 nan 0.000 0.523 137 D N 0.897 121.313 120.400 0.028 0.000 2.368 137 D HA 0.199 4.839 4.640 0.001 0.000 0.218 137 D C 0.684 177.003 176.300 0.031 0.000 1.112 137 D CA -0.170 53.845 54.000 0.026 0.000 0.834 137 D CB 0.332 41.147 40.800 0.024 0.000 0.953 137 D HN 0.129 nan 8.370 nan 0.000 0.505 138 L N 0.274 121.520 121.223 0.038 0.000 4.040 138 L HA -0.287 4.053 4.340 0.001 0.000 0.410 138 L C 0.070 176.974 176.870 0.057 0.000 1.187 138 L CA 0.706 55.576 54.840 0.050 0.000 0.956 138 L CB -1.465 40.620 42.059 0.043 0.000 2.022 138 L HN 0.091 nan 8.230 nan 0.000 0.897 139 R N 0.749 121.280 120.500 0.052 0.000 2.390 139 R HA 0.514 4.854 4.340 0.001 0.000 0.291 139 R C 0.250 176.589 176.300 0.065 0.000 1.070 139 R CA -0.751 55.380 56.100 0.051 0.000 1.014 139 R CB 1.089 31.414 30.300 0.042 0.000 1.007 139 R HN 0.148 nan 8.270 nan 0.000 0.466 140 I N 4.803 125.410 120.570 0.061 0.000 2.494 140 I HA -0.051 4.119 4.170 0.001 0.000 0.289 140 I C 1.662 177.823 176.117 0.073 0.000 1.106 140 I CA 0.428 61.770 61.300 0.070 0.000 1.369 140 I CB 0.300 38.326 38.000 0.043 0.000 1.410 140 I HN 0.701 nan 8.210 nan 0.000 0.523 141 I N 4.513 125.148 120.570 0.108 0.000 4.181 141 I HA 0.276 4.447 4.170 0.001 0.000 0.331 141 I C -0.137 176.095 176.117 0.191 0.000 1.312 141 I CA -0.092 61.281 61.300 0.121 0.000 1.146 141 I CB 0.495 38.561 38.000 0.110 0.000 1.074 141 I HN 0.451 nan 8.210 nan 0.000 0.402 142 Y N 0.913 121.251 120.300 0.063 0.000 2.482 142 Y HA 0.717 5.267 4.550 0.000 0.000 0.334 142 Y C -2.003 173.948 175.900 0.084 0.000 1.091 142 Y CA -1.216 56.922 58.100 0.064 0.000 1.027 142 Y CB 1.949 40.448 38.460 0.065 0.000 1.306 142 Y HN -0.128 nan 8.280 nan 0.000 0.446 143 V N 7.007 126.416 119.914 -0.842 0.000 2.891 143 V HA 0.490 4.610 4.120 0.001 0.000 0.304 143 V C -1.679 173.984 176.094 -0.719 0.000 1.171 143 V CA -0.542 61.405 62.300 -0.589 0.000 0.943 143 V CB 1.738 33.439 31.823 -0.203 0.000 1.037 143 V HN 1.006 nan 8.190 nan 0.000 0.427 144 N N 4.112 122.544 118.700 -0.446 0.000 2.491 144 N HA 0.390 5.130 4.740 0.001 0.000 0.279 144 N C 0.775 176.234 175.510 -0.085 0.000 1.236 144 N CA 0.132 53.052 53.050 -0.216 0.000 0.982 144 N CB 1.227 39.713 38.487 -0.002 0.000 1.194 144 N HN 0.415 nan 8.380 nan 0.000 0.582 145 S N -1.021 114.654 115.700 -0.041 0.000 2.382 145 S HA -0.034 4.437 4.470 0.001 0.000 0.228 145 S C 1.793 176.402 174.600 0.015 0.000 1.027 145 S CA 1.306 59.496 58.200 -0.016 0.000 0.991 145 S CB -1.004 62.190 63.200 -0.010 0.000 0.823 145 S HN 0.806 nan 8.310 nan 0.000 0.469 146 G N 0.078 108.890 108.800 0.019 0.000 2.418 146 G HA2 -0.252 3.709 3.960 0.001 0.000 0.217 146 G HA3 -0.252 3.709 3.960 0.001 0.000 0.217 146 G C 1.659 176.645 174.900 0.143 0.000 1.158 146 G CA 1.047 46.172 45.100 0.041 0.000 0.771 146 G HN 0.561 nan 8.290 nan 0.000 0.545 147 C N 0.023 119.401 119.300 0.130 0.000 2.446 147 C HA 0.147 4.608 4.460 0.001 0.000 0.277 147 C C 2.983 178.054 174.990 0.135 0.000 1.275 147 C CA 0.610 59.774 59.018 0.243 0.000 1.727 147 C CB -1.008 26.831 27.740 0.165 0.000 2.010 147 C HN 0.455 nan 8.230 nan 0.000 0.486 148 L N 0.565 121.813 121.223 0.041 0.000 2.042 148 L HA -0.156 4.184 4.340 0.001 0.000 0.210 148 L C 2.903 179.776 176.870 0.005 0.000 1.076 148 L CA 1.373 56.207 54.840 -0.010 0.000 0.749 148 L CB -0.706 41.335 42.059 -0.029 0.000 0.893 148 L HN 0.344 nan 8.230 nan 0.000 0.432 149 R N -0.491 120.039 120.500 0.051 0.000 2.094 149 R HA -0.257 4.084 4.340 0.001 0.000 0.239 149 R C 2.206 178.546 176.300 0.067 0.000 1.137 149 R CA 2.118 58.254 56.100 0.059 0.000 0.943 149 R CB -1.273 29.084 30.300 0.096 0.000 0.850 149 R HN 0.438 nan 8.270 nan 0.000 0.433 150 H N 1.161 120.249 119.070 0.029 0.000 2.321 150 H HA -0.079 4.478 4.556 0.000 0.000 0.300 150 H C 1.847 177.094 175.328 -0.135 0.000 1.087 150 H CA 2.157 58.203 56.048 -0.003 0.000 1.319 150 H CB 0.061 29.871 29.762 0.079 0.000 1.379 150 H HN 0.101 nan 8.280 nan 0.000 0.501 151 V N -2.064 117.693 119.914 -0.262 0.000 3.541 151 V HA 0.197 4.318 4.120 0.001 0.000 0.267 151 V C 0.728 176.646 176.094 -0.294 0.000 1.213 151 V CA 0.681 62.667 62.300 -0.524 0.000 1.149 151 V CB -0.506 30.922 31.823 -0.658 0.000 0.822 151 V HN 0.479 nan 8.190 nan 0.000 0.462 152 R N 0.082 120.486 120.500 -0.160 0.000 3.322 152 R HA -0.100 4.240 4.340 0.001 0.000 0.266 152 R C -0.305 175.944 176.300 -0.085 0.000 1.072 152 R CA 0.462 56.506 56.100 -0.093 0.000 0.715 152 R CB -1.262 28.993 30.300 -0.075 0.000 1.199 152 R HN 0.562 nan 8.270 nan 0.000 0.421 153 R N -0.040 120.407 120.500 -0.089 0.000 2.888 153 R HA 0.449 4.790 4.340 0.001 0.000 0.264 153 R C 0.332 176.599 176.300 -0.055 0.000 1.045 153 R CA -0.489 55.567 56.100 -0.074 0.000 0.962 153 R CB 1.668 31.911 30.300 -0.095 0.000 1.210 153 R HN 0.234 nan 8.270 nan 0.000 0.479 154 S N -0.423 115.251 115.700 -0.044 0.000 2.632 154 S HA 0.280 4.750 4.470 0.001 0.000 0.271 154 S C 1.159 175.736 174.600 -0.040 0.000 1.260 154 S CA -0.663 57.516 58.200 -0.035 0.000 1.010 154 S CB 2.120 65.305 63.200 -0.026 0.000 0.965 154 S HN 0.679 nan 8.310 nan 0.000 0.534 155 R N 0.592 121.069 120.500 -0.038 0.000 2.112 155 R HA -0.173 4.168 4.340 0.001 0.000 0.242 155 R C 1.087 177.369 176.300 -0.030 0.000 1.137 155 R CA 2.404 58.480 56.100 -0.040 0.000 0.944 155 R CB -0.642 29.637 30.300 -0.035 0.000 0.857 155 R HN 0.778 nan 8.270 nan 0.000 0.435 156 D N 0.055 120.442 120.400 -0.022 0.000 2.218 156 D HA -0.144 4.496 4.640 0.001 0.000 0.204 156 D C 1.610 177.900 176.300 -0.016 0.000 0.976 156 D CA 1.122 55.113 54.000 -0.014 0.000 0.853 156 D CB -0.101 40.692 40.800 -0.010 0.000 0.939 156 D HN 0.475 nan 8.370 nan 0.000 0.481 157 E N -0.208 119.979 120.200 -0.022 0.000 2.150 157 E HA -0.041 4.310 4.350 0.001 0.000 0.193 157 E C 2.050 178.636 176.600 -0.024 0.000 0.985 157 E CA 0.466 56.852 56.400 -0.023 0.000 0.814 157 E CB 0.223 29.904 29.700 -0.031 0.000 0.752 157 E HN 0.303 nan 8.360 nan 0.000 0.466 158 L N 0.077 121.283 121.223 -0.029 0.000 2.388 158 L HA 0.123 4.463 4.340 0.001 0.000 0.209 158 L C 0.834 177.697 176.870 -0.012 0.000 1.061 158 L CA -0.319 54.505 54.840 -0.027 0.000 0.834 158 L CB 0.083 42.116 42.059 -0.044 0.000 1.029 158 L HN 0.128 nan 8.230 nan 0.000 0.473 159 L N 1.258 122.474 121.223 -0.012 0.000 2.499 159 L HA 0.234 4.574 4.340 0.001 0.000 0.273 159 L C 1.151 178.028 176.870 0.012 0.000 1.195 159 L CA 1.302 56.143 54.840 0.001 0.000 0.882 159 L CB 0.527 42.586 42.059 -0.000 0.000 1.133 159 L HN 0.383 nan 8.230 nan 0.000 0.483 160 G N 2.966 111.780 108.800 0.023 0.000 2.184 160 G HA2 -0.250 3.710 3.960 0.001 0.000 0.264 160 G HA3 -0.250 3.710 3.960 0.001 0.000 0.264 160 G C 0.521 175.434 174.900 0.022 0.000 0.975 160 G CA 0.186 45.302 45.100 0.025 0.000 0.642 160 G HN 0.579 nan 8.290 nan 0.000 0.536 161 R N 0.038 120.550 120.500 0.019 0.000 2.428 161 R HA 0.509 4.850 4.340 0.001 0.000 0.294 161 R C 0.435 176.751 176.300 0.026 0.000 1.000 161 R CA -0.699 55.412 56.100 0.018 0.000 0.960 161 R CB 1.495 31.800 30.300 0.009 0.000 1.076 161 R HN 0.115 nan 8.270 nan 0.000 0.475 162 V N 3.345 123.275 119.914 0.026 0.000 2.540 162 V HA -0.080 4.040 4.120 0.001 0.000 0.297 162 V C 1.987 178.104 176.094 0.038 0.000 1.024 162 V CA 0.289 62.609 62.300 0.033 0.000 1.105 162 V CB 1.199 33.038 31.823 0.028 0.000 0.938 162 V HN 0.660 nan 8.190 nan 0.000 0.482 163 V N 5.123 125.070 119.914 0.055 0.000 2.392 163 V HA -0.235 3.885 4.120 0.001 0.000 0.249 163 V C 2.430 178.562 176.094 0.064 0.000 1.059 163 V CA 2.937 65.278 62.300 0.068 0.000 1.051 163 V CB -0.306 31.589 31.823 0.121 0.000 0.658 163 V HN 1.194 nan 8.190 nan 0.000 0.455 164 T N -2.772 111.818 114.554 0.061 0.000 2.962 164 T HA -0.130 4.221 4.350 0.001 0.000 0.270 164 T C 1.571 176.292 174.700 0.035 0.000 1.088 164 T CA 1.495 63.625 62.100 0.050 0.000 1.127 164 T CB -0.371 68.521 68.868 0.041 0.000 0.883 164 T HN 0.711 nan 8.240 nan 0.000 0.493 165 E N 1.148 121.365 120.200 0.028 0.000 2.051 165 E HA -0.023 4.328 4.350 0.001 0.000 0.189 165 E C 2.531 179.141 176.600 0.017 0.000 0.979 165 E CA 1.389 57.801 56.400 0.020 0.000 0.803 165 E CB -0.154 29.555 29.700 0.016 0.000 0.761 165 E HN 0.622 nan 8.360 nan 0.000 0.451 166 V N -1.313 118.610 119.914 0.014 0.000 3.174 166 V HA 0.118 4.239 4.120 0.001 0.000 0.254 166 V C 1.229 177.324 176.094 0.002 0.000 1.120 166 V CA 0.454 62.756 62.300 0.002 0.000 1.114 166 V CB -0.184 31.633 31.823 -0.009 0.000 0.756 166 V HN 0.042 nan 8.190 nan 0.000 0.467 167 L N 2.188 123.422 121.223 0.018 0.000 2.709 167 L HA 0.416 4.756 4.340 0.001 0.000 0.236 167 L C -1.596 175.326 176.870 0.087 0.000 1.266 167 L CA -1.258 53.615 54.840 0.055 0.000 0.987 167 L CB 1.225 43.288 42.059 0.008 0.000 1.306 167 L HN 0.105 nan 8.230 nan 0.000 0.467 168 P HA -0.117 nan 4.420 nan 0.000 0.223 168 P C 0.867 178.182 177.300 0.026 0.000 1.151 168 P CA 1.004 64.129 63.100 0.040 0.000 0.787 168 P CB 0.502 32.217 31.700 0.025 0.000 0.788 169 E N -0.069 120.146 120.200 0.026 0.000 2.265 169 E HA -0.131 4.220 4.350 0.001 0.000 0.196 169 E C 2.014 178.567 176.600 -0.079 0.000 0.996 169 E CA 1.877 58.239 56.400 -0.064 0.000 0.832 169 E CB -1.283 28.298 29.700 -0.198 0.000 0.756 169 E HN 0.429 nan 8.360 nan 0.000 0.491 170 T N -1.617 112.931 114.554 -0.009 0.000 2.962 170 T HA -0.152 4.199 4.350 0.001 0.000 0.270 170 T C 1.156 175.870 174.700 0.023 0.000 1.088 170 T CA 0.266 62.367 62.100 0.000 0.000 1.127 170 T CB -0.037 68.888 68.868 0.095 0.000 0.883 170 T HN -0.004 nan 8.240 nan 0.000 0.493 171 Q N 1.473 121.285 119.800 0.021 0.000 2.289 171 Q HA 0.326 4.667 4.340 0.001 0.000 0.273 171 Q C 1.250 177.248 176.000 -0.004 0.000 1.029 171 Q CA 1.010 56.822 55.803 0.015 0.000 0.896 171 Q CB 0.314 29.062 28.738 0.016 0.000 1.182 171 Q HN 0.734 nan 8.270 nan 0.000 0.385 172 G N 3.005 111.801 108.800 -0.007 0.000 2.162 172 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 172 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 172 G C 0.139 175.034 174.900 -0.009 0.000 0.976 172 G CA 0.635 45.730 45.100 -0.008 0.000 0.655 172 G HN 0.839 nan 8.290 nan 0.000 0.533 173 S N -0.824 114.860 115.700 -0.027 0.000 2.738 173 S HA 0.632 5.103 4.470 0.001 0.000 0.284 173 S C 1.345 175.916 174.600 -0.048 0.000 1.146 173 S CA 0.187 58.368 58.200 -0.032 0.000 0.997 173 S CB 0.857 63.996 63.200 -0.102 0.000 1.081 173 S HN 1.349 nan 8.310 nan 0.000 0.553 174 Y N -0.220 120.115 120.300 0.057 0.000 2.241 174 Y HA -0.084 4.467 4.550 0.001 0.000 0.286 174 Y C 1.816 177.772 175.900 0.093 0.000 1.166 174 Y CA 1.321 59.455 58.100 0.058 0.000 1.203 174 Y CB -0.733 37.757 38.460 0.051 0.000 0.977 174 Y HN 0.607 nan 8.280 nan 0.000 0.529 175 F N 1.875 121.102 119.950 -1.207 0.000 2.163 175 F HA -0.087 4.441 4.527 0.001 0.000 0.297 175 F C 2.370 177.991 175.800 -0.298 0.000 1.094 175 F CA 1.755 59.273 58.000 -0.803 0.000 1.290 175 F CB -0.613 37.890 39.000 -0.827 0.000 1.017 175 F HN 0.222 nan 8.300 nan 0.000 0.483 176 D N 0.694 120.996 120.400 -0.164 0.000 2.106 176 D HA -0.251 4.389 4.640 0.001 0.000 0.191 176 D C 2.190 178.394 176.300 -0.160 0.000 0.997 176 D CA 1.807 55.730 54.000 -0.129 0.000 0.834 176 D CB -0.511 40.262 40.800 -0.045 0.000 0.956 176 D HN 0.336 nan 8.370 nan 0.000 0.448 177 A N 0.298 123.053 122.820 -0.109 0.000 1.933 177 A HA -0.124 4.197 4.320 0.001 0.000 0.218 177 A C 2.382 179.908 177.584 -0.097 0.000 1.175 177 A CA 1.494 53.490 52.037 -0.069 0.000 0.628 177 A CB -0.846 18.148 19.000 -0.010 0.000 0.814 177 A HN 0.389 nan 8.150 nan 0.000 0.444 178 L N -0.444 120.696 121.223 -0.140 0.000 2.027 178 L HA -0.161 4.180 4.340 0.001 0.000 0.206 178 L C 2.539 179.276 176.870 -0.223 0.000 1.074 178 L CA 2.187 56.943 54.840 -0.141 0.000 0.745 178 L CB -0.733 41.253 42.059 -0.121 0.000 0.898 178 L HN 0.462 nan 8.230 nan 0.000 0.433 179 C N -0.435 118.631 119.300 -0.389 0.000 2.432 179 C HA -0.149 4.311 4.460 0.001 0.000 0.277 179 C C 2.789 177.678 174.990 -0.170 0.000 1.249 179 C CA 0.947 59.766 59.018 -0.332 0.000 1.725 179 C CB -1.057 26.411 27.740 -0.452 0.000 2.028 179 C HN 0.508 nan 8.230 nan 0.000 0.477 180 R N 0.723 121.139 120.500 -0.139 0.000 2.103 180 R HA -0.185 4.156 4.340 0.001 0.000 0.242 180 R C 2.264 178.528 176.300 -0.060 0.000 1.142 180 R CA 1.600 57.652 56.100 -0.080 0.000 0.960 180 R CB -0.292 29.971 30.300 -0.062 0.000 0.858 180 R HN 0.543 nan 8.270 nan 0.000 0.439 181 K N 0.276 120.638 120.400 -0.063 0.000 2.097 181 K HA -0.084 4.237 4.320 0.001 0.000 0.205 181 K C 1.868 178.447 176.600 -0.035 0.000 1.050 181 K CA 0.980 57.243 56.287 -0.040 0.000 0.938 181 K CB 0.215 32.695 32.500 -0.033 0.000 0.718 181 K HN -0.006 nan 8.250 nan 0.000 0.442 182 V N 1.484 121.369 119.914 -0.049 0.000 2.358 182 V HA -0.227 3.893 4.120 0.001 0.000 0.246 182 V C 2.183 178.263 176.094 -0.024 0.000 1.047 182 V CA 1.454 63.735 62.300 -0.032 0.000 1.035 182 V CB -0.358 31.442 31.823 -0.038 0.000 0.658 182 V HN 0.308 nan 8.190 nan 0.000 0.452 183 L N 0.276 121.479 121.223 -0.033 0.000 2.083 183 L HA -0.141 4.199 4.340 0.001 0.000 0.209 183 L C 2.598 179.459 176.870 -0.014 0.000 1.083 183 L CA 1.578 56.406 54.840 -0.021 0.000 0.752 183 L CB -0.703 41.341 42.059 -0.025 0.000 0.899 183 L HN 0.378 nan 8.230 nan 0.000 0.433 184 A N -0.553 122.256 122.820 -0.018 0.000 2.067 184 A HA -0.086 4.234 4.320 0.001 0.000 0.217 184 A C 2.181 179.760 177.584 -0.007 0.000 1.156 184 A CA 1.632 53.662 52.037 -0.012 0.000 0.683 184 A CB -0.408 18.583 19.000 -0.014 0.000 0.808 184 A HN 0.500 nan 8.150 nan 0.000 0.455 185 T N -6.248 108.301 114.554 -0.007 0.000 2.959 185 T HA 0.406 4.756 4.350 0.001 0.000 0.254 185 T C 1.524 176.225 174.700 0.002 0.000 1.003 185 T CA 1.109 63.208 62.100 -0.002 0.000 0.950 185 T CB 0.145 69.012 68.868 -0.002 0.000 1.090 185 T HN 1.530 nan 8.240 nan 0.000 0.503 186 G N 2.297 111.098 108.800 0.002 0.000 2.205 186 G HA2 -0.308 3.652 3.960 0.001 0.000 0.269 186 G HA3 -0.308 3.652 3.960 0.001 0.000 0.269 186 G C 0.150 175.058 174.900 0.012 0.000 0.977 186 G CA 0.364 45.468 45.100 0.008 0.000 0.652 186 G HN 0.709 nan 8.290 nan 0.000 0.539 187 R N 0.513 121.019 120.500 0.009 0.000 2.474 187 R HA 0.460 4.800 4.340 0.001 0.000 0.295 187 R C 0.366 176.674 176.300 0.014 0.000 0.980 187 R CA -0.685 55.423 56.100 0.013 0.000 0.934 187 R CB 1.270 31.576 30.300 0.011 0.000 1.101 187 R HN 0.451 nan 8.270 nan 0.000 0.469 188 E N 2.506 122.721 120.200 0.025 0.000 2.452 188 E HA -0.103 4.248 4.350 0.001 0.000 0.261 188 E C -0.714 175.895 176.600 0.015 0.000 0.987 188 E CA 0.308 56.726 56.400 0.029 0.000 0.926 188 E CB 0.644 30.373 29.700 0.048 0.000 0.934 188 E HN 0.256 nan 8.360 nan 0.000 0.452 189 Q N 3.227 123.030 119.800 0.005 0.000 2.375 189 Q HA 0.308 4.648 4.340 0.001 0.000 0.271 189 Q C -1.103 174.894 176.000 -0.004 0.000 1.074 189 Q CA -0.610 55.193 55.803 -0.001 0.000 0.808 189 Q CB 2.136 30.867 28.738 -0.012 0.000 1.327 189 Q HN 0.624 nan 8.270 nan 0.000 0.441 190 Q N 0.475 120.276 119.800 0.002 0.000 2.359 190 Q HA 0.677 5.018 4.340 0.001 0.000 0.274 190 Q C -1.519 174.485 176.000 0.007 0.000 1.074 190 Q CA -0.286 55.515 55.803 -0.003 0.000 0.810 190 Q CB 2.546 31.281 28.738 -0.005 0.000 1.342 190 Q HN 0.635 nan 8.270 nan 0.000 0.427 191 T N 1.903 116.461 114.554 0.007 0.000 2.923 191 T HA 0.554 4.905 4.350 0.001 0.000 0.311 191 T C -1.678 172.989 174.700 -0.054 0.000 1.183 191 T CA -0.555 61.538 62.100 -0.011 0.000 1.020 191 T CB 1.117 69.996 68.868 0.018 0.000 1.165 191 T HN 0.586 nan 8.240 nan 0.000 0.482 192 R N 2.410 122.867 120.500 -0.072 0.000 2.310 192 R HA 0.698 5.039 4.340 0.001 0.000 0.324 192 R C -0.530 175.683 176.300 -0.146 0.000 0.955 192 R CA -0.699 55.347 56.100 -0.091 0.000 0.830 192 R CB 1.443 31.713 30.300 -0.051 0.000 1.154 192 R HN 0.522 nan 8.270 nan 0.000 0.458 193 V N -1.605 118.174 119.914 -0.224 0.000 3.160 193 V HA 0.474 4.595 4.120 0.001 0.000 0.310 193 V C -0.713 175.249 176.094 -0.220 0.000 1.181 193 V CA -1.256 60.862 62.300 -0.303 0.000 1.047 193 V CB 2.233 33.639 31.823 -0.695 0.000 1.068 193 V HN 0.500 nan 8.190 nan 0.000 0.441 194 D N 1.348 121.643 120.400 -0.176 0.000 2.351 194 D HA 0.366 5.007 4.640 0.001 0.000 0.251 194 D C 0.318 176.556 176.300 -0.103 0.000 1.137 194 D CA 0.510 54.447 54.000 -0.105 0.000 0.879 194 D CB 1.223 41.983 40.800 -0.067 0.000 1.181 194 D HN 0.792 nan 8.370 nan 0.000 0.448 195 S N 3.249 118.924 115.700 -0.043 0.000 2.546 195 S HA 0.011 4.482 4.470 0.001 0.000 0.290 195 S C 1.620 176.213 174.600 -0.011 0.000 1.290 195 S CA -0.457 57.752 58.200 0.014 0.000 1.069 195 S CB 0.621 63.874 63.200 0.088 0.000 0.846 195 S HN 0.469 nan 8.310 nan 0.000 0.495 196 L N 2.242 123.461 121.223 -0.007 0.000 2.056 196 L HA -0.125 4.216 4.340 0.001 0.000 0.207 196 L C 1.427 178.044 176.870 -0.421 0.000 1.078 196 L CA 1.531 56.233 54.840 -0.229 0.000 0.749 196 L CB -0.299 41.523 42.059 -0.396 0.000 0.901 196 L HN 0.743 nan 8.230 nan 0.000 0.433 197 Y N -2.066 118.141 120.300 -0.154 0.000 2.517 197 Y HA 0.063 4.613 4.550 0.001 0.000 0.281 197 Y C 1.377 177.100 175.900 -0.294 0.000 1.125 197 Y CA 0.205 58.125 58.100 -0.299 0.000 1.283 197 Y CB 0.454 38.594 38.460 -0.533 0.000 1.042 197 Y HN -0.050 nan 8.280 nan 0.000 0.547 198 S N 0.641 116.289 115.700 -0.087 0.000 2.317 198 S HA 0.360 4.831 4.470 0.001 0.000 0.144 198 S C -2.942 171.654 174.600 -0.007 0.000 1.660 198 S CA -1.489 56.690 58.200 -0.035 0.000 1.273 198 S CB -0.029 63.182 63.200 0.019 0.000 1.330 198 S HN -0.185 nan 8.310 nan 0.000 0.395 199 P HA 0.419 nan 4.420 nan 0.000 0.265 199 P C 0.588 177.881 177.300 -0.012 0.000 1.193 199 P CA 1.169 64.252 63.100 -0.028 0.000 0.765 199 P CB 0.450 32.125 31.700 -0.041 0.000 0.823 203 I N -0.741 119.820 120.570 -0.015 0.000 2.740 203 I HA 0.885 5.055 4.170 0.001 0.000 0.303 203 I C -0.376 175.732 176.117 -0.014 0.000 1.044 203 I CA -1.043 60.265 61.300 0.014 0.000 1.064 203 I CB 2.383 40.409 38.000 0.043 0.000 1.249 203 I HN 0.689 nan 8.210 nan 0.000 0.433 204 E N 4.071 124.282 120.200 0.017 0.000 2.134 204 E HA 0.547 4.898 4.350 0.001 0.000 0.278 204 E C -1.607 175.001 176.600 0.013 0.000 0.959 204 E CA -0.705 55.694 56.400 -0.002 0.000 0.783 204 E CB 1.880 31.580 29.700 0.000 0.000 1.095 204 E HN 0.594 nan 8.360 nan 0.000 0.399 205 V N 3.979 123.899 119.914 0.011 0.000 2.495 205 V HA 0.414 4.535 4.120 0.001 0.000 0.298 205 V C -0.262 175.805 176.094 -0.046 0.000 1.031 205 V CA -0.618 61.715 62.300 0.055 0.000 0.871 205 V CB 1.962 33.940 31.823 0.258 0.000 0.988 205 V HN 0.743 nan 8.190 nan 0.000 0.432 206 T N 3.521 117.936 114.554 -0.232 0.000 2.861 206 T HA 0.804 5.155 4.350 0.001 0.000 0.287 206 T C -0.384 174.201 174.700 -0.192 0.000 1.003 206 T CA -0.445 61.483 62.100 -0.285 0.000 0.977 206 T CB 1.821 70.340 68.868 -0.582 0.000 0.996 206 T HN 0.972 nan 8.240 nan 0.000 0.448 207 A N 1.801 124.583 122.820 -0.065 0.000 2.393 207 A HA 0.983 5.303 4.320 0.001 0.000 0.306 207 A C -0.690 176.908 177.584 0.024 0.000 1.050 207 A CA -0.761 51.269 52.037 -0.012 0.000 0.724 207 A CB 1.339 20.300 19.000 -0.066 0.000 1.248 207 A HN 1.232 nan 8.150 nan 0.000 0.424 208 A N 0.699 123.562 122.820 0.073 0.000 2.594 208 A HA 0.903 5.223 4.320 0.001 0.000 0.291 208 A C -0.229 177.403 177.584 0.080 0.000 1.105 208 A CA -0.047 52.036 52.037 0.078 0.000 0.694 208 A CB 0.966 20.034 19.000 0.114 0.000 1.291 208 A HN 2.420 nan 8.150 nan 0.000 0.410 209 A N 0.623 123.480 122.820 0.062 0.000 2.331 209 A HA 0.647 4.967 4.320 0.001 0.000 0.283 209 A C -0.703 176.921 177.584 0.066 0.000 1.142 209 A CA -0.001 52.070 52.037 0.057 0.000 0.812 209 A CB 0.284 19.306 19.000 0.037 0.000 1.074 209 A HN 0.847 nan 8.150 nan 0.000 0.497 210 D N 0.926 121.366 120.400 0.067 0.000 2.966 210 D HA 0.362 5.003 4.640 0.001 0.000 0.222 210 D C -0.013 176.310 176.300 0.038 0.000 1.292 210 D CA 0.356 54.391 54.000 0.058 0.000 0.907 210 D CB 1.109 41.956 40.800 0.079 0.000 1.621 210 D HN 0.614 nan 8.370 nan 0.000 0.557 211 S N 2.008 117.721 115.700 0.022 0.000 3.477 211 S HA -0.090 4.380 4.470 0.001 0.000 0.357 211 S C 1.264 175.871 174.600 0.013 0.000 1.083 211 S CA 1.649 59.853 58.200 0.008 0.000 1.042 211 S CB -1.651 61.544 63.200 -0.008 0.000 0.911 211 S HN 1.445 nan 8.310 nan 0.000 0.490 212 G N -0.942 107.871 108.800 0.021 0.000 2.254 212 G HA2 0.100 4.060 3.960 0.001 0.000 0.225 212 G HA3 0.100 4.060 3.960 0.001 0.000 0.225 212 G C 0.120 175.041 174.900 0.034 0.000 1.003 212 G CA 0.344 45.458 45.100 0.023 0.000 0.622 212 G HN 1.872 nan 8.290 nan 0.000 0.507 213 A N -0.150 122.697 122.820 0.046 0.000 2.299 213 A HA 0.858 5.178 4.320 0.001 0.000 0.332 213 A C -0.286 177.342 177.584 0.072 0.000 1.131 213 A CA -0.394 51.682 52.037 0.064 0.000 0.844 213 A CB 1.417 20.465 19.000 0.081 0.000 1.251 213 A HN 1.394 nan 8.150 nan 0.000 0.486 214 L N 1.988 123.258 121.223 0.078 0.000 2.261 214 L HA 0.541 4.882 4.340 0.001 0.000 0.289 214 L C -0.777 176.172 176.870 0.133 0.000 1.059 214 L CA 0.081 54.968 54.840 0.079 0.000 0.816 214 L CB 0.633 42.720 42.059 0.047 0.000 1.191 214 L HN 0.316 nan 8.230 nan 0.000 0.431 215 V N 6.312 126.323 119.914 0.161 0.000 2.370 215 V HA 0.579 4.700 4.120 0.001 0.000 0.283 215 V C -0.232 176.010 176.094 0.246 0.000 1.023 215 V CA -0.561 61.891 62.300 0.253 0.000 0.857 215 V CB 1.679 33.679 31.823 0.296 0.000 0.985 215 V HN 0.639 nan 8.190 nan 0.000 0.443 216 V N 3.145 123.214 119.914 0.259 0.000 2.680 216 V HA 0.800 4.920 4.120 0.001 0.000 0.309 216 V C -0.646 175.479 176.094 0.050 0.000 1.052 216 V CA -0.367 62.041 62.300 0.181 0.000 0.908 216 V CB 1.840 33.852 31.823 0.315 0.000 1.001 216 V HN 1.041 nan 8.190 nan 0.000 0.431 217 H N 3.024 121.955 119.070 -0.232 0.000 2.946 217 H HA 0.797 5.353 4.556 0.001 0.000 0.365 217 H C -1.691 173.532 175.328 -0.174 0.000 1.197 217 H CA -0.934 54.768 56.048 -0.577 0.000 1.131 217 H CB 2.222 31.009 29.762 -1.624 0.000 1.849 217 H HN 0.881 nan 8.280 nan 0.000 0.555 218 F N -0.270 119.557 119.950 -0.205 0.000 2.613 218 F HA 0.742 5.269 4.527 0.001 0.000 0.310 218 F C -1.032 174.704 175.800 -0.108 0.000 1.085 218 F CA -1.178 56.724 58.000 -0.164 0.000 0.945 218 F CB 2.241 41.138 39.000 -0.171 0.000 1.298 218 F HN 0.669 nan 8.300 nan 0.000 0.455 219 R N 1.803 122.324 120.500 0.035 0.000 2.538 219 R HA 0.246 4.586 4.340 0.001 0.000 0.292 219 R C -1.726 174.614 176.300 0.067 0.000 1.008 219 R CA -0.659 55.433 56.100 -0.014 0.000 0.896 219 R CB 1.471 31.770 30.300 -0.001 0.000 1.187 219 R HN 0.872 nan 8.270 nan 0.000 0.440 220 D N 3.934 124.373 120.400 0.065 0.000 2.358 220 D HA 0.032 4.672 4.640 0.001 0.000 0.258 220 D C 0.567 176.891 176.300 0.040 0.000 1.223 220 D CA 0.070 54.114 54.000 0.073 0.000 0.886 220 D CB 1.436 42.281 40.800 0.076 0.000 1.120 220 D HN 0.366 nan 8.370 nan 0.000 0.482 221 V N 1.309 121.243 119.914 0.033 0.000 3.085 221 V HA 0.151 4.272 4.120 0.001 0.000 0.345 221 V C 1.431 177.534 176.094 0.016 0.000 1.397 221 V CA -0.150 62.162 62.300 0.020 0.000 1.165 221 V CB -0.130 31.701 31.823 0.013 0.000 1.153 221 V HN 0.419 nan 8.190 nan 0.000 0.495 222 T N 1.382 115.948 114.554 0.021 0.000 2.788 222 T HA -0.004 4.346 4.350 0.001 0.000 0.268 222 T C 1.754 176.462 174.700 0.013 0.000 1.044 222 T CA 1.877 63.987 62.100 0.016 0.000 1.139 222 T CB -0.172 68.709 68.868 0.022 0.000 0.867 222 T HN 0.797 nan 8.240 nan 0.000 0.454 223 A N 1.149 123.978 122.820 0.015 0.000 2.291 223 A HA 0.202 4.523 4.320 0.001 0.000 0.220 223 A C 0.753 178.344 177.584 0.011 0.000 1.262 223 A CA 0.002 52.047 52.037 0.013 0.000 0.867 223 A CB -0.192 18.817 19.000 0.014 0.000 0.888 223 A HN 0.490 nan 8.150 nan 0.000 0.487 224 E N 0.000 120.206 120.200 0.010 0.000 2.725 224 E HA 0.000 4.350 4.350 0.001 0.000 0.291 224 E CA 0.000 56.405 56.400 0.008 0.000 0.976 224 E CB 0.000 29.705 29.700 0.009 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440