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 2gl9_1_B DATA FIRST_RESID 152 DATA SEQUENCE CIGMIALDAQ GNLSGACTTS GMAYKMHGRV GDSPIIGAGL FVDNEIGAAT DATA SEQUENCE ATGHGEEVIR TVGTHLVVEL MNQGRTPQQA CKEAVERIVK IVNRRGKNLK DATA SEQUENCE DIQVGFIALN KKGEYGAYCI QDGFNFAVHD QKGNRLETPG FALK 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 152 C HA 0.000 nan 4.460 nan 0.000 0.325 152 C C 0.000 175.003 174.990 0.022 0.000 1.270 152 C CA 0.000 59.015 59.018 -0.005 0.000 1.963 152 C CB 0.000 27.729 27.740 -0.018 0.000 2.134 153 I N 4.736 125.324 120.570 0.029 0.000 2.545 153 I HA 0.789 4.961 4.170 0.004 0.000 0.292 153 I C 0.097 176.245 176.117 0.053 0.000 1.040 153 I CA 0.024 61.355 61.300 0.051 0.000 1.068 153 I CB 1.965 39.991 38.000 0.043 0.000 1.251 153 I HN 1.046 nan 8.210 nan 0.000 0.424 154 G N 7.402 116.247 108.800 0.076 0.000 2.513 154 G HA2 0.651 4.613 3.960 0.004 0.000 0.317 154 G HA3 0.651 4.613 3.960 0.004 0.000 0.317 154 G C -1.484 173.465 174.900 0.082 0.000 1.277 154 G CA -0.627 44.517 45.100 0.074 0.000 0.955 154 G HN 0.613 nan 8.290 nan 0.000 0.484 155 M N 2.859 122.497 119.600 0.063 0.000 2.386 155 M HA 0.681 5.163 4.480 0.004 0.000 0.293 155 M C -1.467 174.860 176.300 0.045 0.000 1.120 155 M CA -0.999 54.335 55.300 0.058 0.000 0.909 155 M CB 2.209 34.834 32.600 0.042 0.000 1.661 155 M HN 0.589 nan 8.290 nan 0.000 0.452 156 I N 1.460 122.057 120.570 0.046 0.000 2.730 156 I HA 1.036 5.208 4.170 0.004 0.000 0.298 156 I C -1.349 174.783 176.117 0.025 0.000 1.089 156 I CA -0.724 60.595 61.300 0.033 0.000 1.041 156 I CB 2.162 40.188 38.000 0.042 0.000 1.235 156 I HN 0.769 nan 8.210 nan 0.000 0.423 157 A N 4.630 127.458 122.820 0.012 0.000 2.594 157 A HA 0.807 5.129 4.320 0.004 0.000 0.295 157 A C -1.992 175.593 177.584 0.003 0.000 1.071 157 A CA -0.568 51.473 52.037 0.006 0.000 0.685 157 A CB 2.025 21.022 19.000 -0.006 0.000 1.285 157 A HN 0.778 nan 8.150 nan 0.000 0.405 158 L N 2.236 123.462 121.223 0.006 0.000 2.319 158 L HA 0.618 4.960 4.340 0.004 0.000 0.281 158 L C -0.363 176.507 176.870 -0.001 0.000 1.005 158 L CA -0.305 54.540 54.840 0.007 0.000 0.828 158 L CB 1.099 43.171 42.059 0.023 0.000 1.227 158 L HN 0.870 nan 8.230 nan 0.000 0.415 159 D N 3.643 124.039 120.400 -0.006 0.000 2.478 159 D HA 0.363 5.005 4.640 0.004 0.000 0.274 159 D C 1.035 177.331 176.300 -0.006 0.000 1.234 159 D CA 0.067 54.061 54.000 -0.011 0.000 1.069 159 D CB 0.599 41.390 40.800 -0.015 0.000 1.113 159 D HN 0.492 nan 8.370 nan 0.000 0.571 160 A N -1.096 121.718 122.820 -0.009 0.000 2.070 160 A HA -0.180 4.142 4.320 0.004 0.000 0.220 160 A C 1.916 179.498 177.584 -0.002 0.000 1.159 160 A CA 1.239 53.273 52.037 -0.005 0.000 0.656 160 A CB -0.792 18.204 19.000 -0.007 0.000 0.800 160 A HN 0.589 nan 8.150 nan 0.000 0.453 161 Q N -1.576 118.221 119.800 -0.004 0.000 2.444 161 Q HA 0.231 4.574 4.340 0.004 0.000 0.206 161 Q C 1.033 177.032 176.000 -0.002 0.000 0.948 161 Q CA 0.331 56.132 55.803 -0.003 0.000 0.946 161 Q CB 0.097 28.832 28.738 -0.006 0.000 1.027 161 Q HN 0.855 nan 8.270 nan 0.000 0.513 162 G N 1.585 110.385 108.800 -0.000 0.000 2.137 162 G HA2 -0.199 3.763 3.960 0.004 0.000 0.237 162 G HA3 -0.199 3.763 3.960 0.004 0.000 0.237 162 G C -0.300 174.599 174.900 -0.002 0.000 1.002 162 G CA -0.177 44.925 45.100 0.002 0.000 0.702 162 G HN 0.213 nan 8.290 nan 0.000 0.515 163 N N -0.224 118.473 118.700 -0.006 0.000 2.473 163 N HA 0.691 5.433 4.740 0.004 0.000 0.291 163 N C 0.323 175.824 175.510 -0.014 0.000 1.083 163 N CA -0.300 52.742 53.050 -0.012 0.000 0.951 163 N CB 1.503 39.981 38.487 -0.015 0.000 1.164 163 N HN 0.274 nan 8.380 nan 0.000 0.480 164 L N 0.609 121.819 121.223 -0.021 0.000 2.344 164 L HA 0.597 4.939 4.340 0.004 0.000 0.272 164 L C 0.288 177.136 176.870 -0.036 0.000 1.035 164 L CA -0.276 54.549 54.840 -0.025 0.000 0.807 164 L CB 1.360 43.401 42.059 -0.030 0.000 1.237 164 L HN 0.418 nan 8.230 nan 0.000 0.442 165 S N -0.535 115.146 115.700 -0.031 0.000 2.587 165 S HA 0.824 5.296 4.470 0.004 0.000 0.269 165 S C -0.793 173.793 174.600 -0.023 0.000 1.154 165 S CA -0.569 57.610 58.200 -0.036 0.000 0.824 165 S CB 2.114 65.298 63.200 -0.027 0.000 1.118 165 S HN 0.889 nan 8.310 nan 0.000 0.462 166 G N -0.196 108.591 108.800 -0.022 0.000 2.704 166 G HA2 0.813 4.775 3.960 0.004 0.000 0.293 166 G HA3 0.813 4.775 3.960 0.004 0.000 0.293 166 G C -1.770 173.132 174.900 0.004 0.000 1.421 166 G CA -0.161 44.937 45.100 -0.002 0.000 0.870 166 G HN 1.036 nan 8.290 nan 0.000 0.492 167 A N -0.958 121.872 122.820 0.017 0.000 2.515 167 A HA 0.787 5.109 4.320 0.004 0.000 0.298 167 A C -1.097 176.505 177.584 0.030 0.000 1.059 167 A CA -0.542 51.506 52.037 0.019 0.000 0.698 167 A CB 1.636 20.645 19.000 0.014 0.000 1.289 167 A HN 1.880 nan 8.150 nan 0.000 0.404 168 C N 1.013 120.330 119.300 0.028 0.000 2.701 168 C HA 0.913 5.375 4.460 0.004 0.000 0.336 168 C C -0.434 174.569 174.990 0.022 0.000 1.123 168 C CA 0.345 59.382 59.018 0.032 0.000 1.326 168 C CB 0.798 28.563 27.740 0.042 0.000 1.833 168 C HN 1.311 nan 8.230 nan 0.000 0.473 169 T N 3.126 117.691 114.554 0.018 0.000 2.982 169 T HA 0.753 5.105 4.350 0.004 0.000 0.321 169 T C -1.016 173.686 174.700 0.004 0.000 1.229 169 T CA -0.018 62.088 62.100 0.010 0.000 1.044 169 T CB 1.837 70.711 68.868 0.010 0.000 1.184 169 T HN 1.023 nan 8.240 nan 0.000 0.477 170 T N 0.694 115.246 114.554 -0.004 0.000 2.802 170 T HA 0.528 4.880 4.350 0.004 0.000 0.311 170 T C 0.557 175.246 174.700 -0.020 0.000 1.405 170 T CA 0.149 62.241 62.100 -0.014 0.000 1.016 170 T CB 1.213 70.069 68.868 -0.021 0.000 1.352 170 T HN 0.758 nan 8.240 nan 0.000 0.498 171 S N 0.726 116.407 115.700 -0.031 0.000 2.540 171 S HA 0.558 5.030 4.470 0.004 0.000 0.218 171 S C 1.259 175.829 174.600 -0.049 0.000 0.977 171 S CA 0.471 58.650 58.200 -0.035 0.000 0.918 171 S CB -0.526 62.650 63.200 -0.040 0.000 0.806 171 S HN 1.871 nan 8.310 nan 0.000 0.496 172 G N 2.207 110.976 108.800 -0.053 0.000 2.796 172 G HA2 -0.274 3.688 3.960 0.004 0.000 0.226 172 G HA3 -0.274 3.688 3.960 0.004 0.000 0.226 172 G C -0.237 174.609 174.900 -0.091 0.000 1.381 172 G CA -0.279 44.785 45.100 -0.061 0.000 0.867 172 G HN 0.738 nan 8.290 nan 0.000 0.552 173 M N 1.140 120.688 119.600 -0.087 0.000 2.327 173 M HA 0.476 4.958 4.480 0.004 0.000 0.353 173 M C 1.134 177.345 176.300 -0.149 0.000 1.539 173 M CA 0.255 55.489 55.300 -0.109 0.000 1.039 173 M CB -0.068 32.490 32.600 -0.071 0.000 1.967 173 M HN 1.927 nan 8.290 nan 0.000 0.459 174 A N 5.716 128.389 122.820 -0.245 0.000 2.567 174 A HA 0.039 4.362 4.320 0.004 0.000 0.240 174 A C -0.061 177.265 177.584 -0.431 0.000 1.053 174 A CA 0.279 52.000 52.037 -0.527 0.000 0.755 174 A CB -0.765 17.819 19.000 -0.693 0.000 0.978 174 A HN 1.086 nan 8.150 nan 0.000 0.507 175 Y N -0.621 119.686 120.300 0.011 0.000 3.825 175 Y HA -0.302 4.250 4.550 0.004 0.000 0.221 175 Y C 1.142 177.055 175.900 0.022 0.000 1.195 175 Y CA 0.971 59.081 58.100 0.018 0.000 1.699 175 Y CB -2.101 36.368 38.460 0.014 0.000 1.531 175 Y HN 0.877 nan 8.280 nan 0.000 0.640 176 K N 0.320 120.766 120.400 0.076 0.000 2.187 176 K HA 0.372 4.694 4.320 0.004 0.000 0.247 176 K C 0.390 177.040 176.600 0.083 0.000 1.019 176 K CA -0.553 55.769 56.287 0.058 0.000 0.893 176 K CB 0.693 33.202 32.500 0.015 0.000 1.025 176 K HN 0.239 nan 8.250 nan 0.000 0.500 177 M N 1.690 121.329 119.600 0.066 0.000 2.248 177 M HA -0.020 4.462 4.480 0.004 0.000 0.337 177 M C 0.295 176.648 176.300 0.089 0.000 1.121 177 M CA -0.064 55.284 55.300 0.080 0.000 1.155 177 M CB 0.071 32.704 32.600 0.056 0.000 1.514 177 M HN 0.611 nan 8.290 nan 0.000 0.452 178 H N 1.035 120.122 119.070 0.028 0.000 3.034 178 H HA 0.202 4.761 4.556 0.004 0.000 0.324 178 H C 1.030 176.368 175.328 0.017 0.000 1.015 178 H CA 1.639 57.701 56.048 0.023 0.000 1.429 178 H CB 0.212 29.986 29.762 0.021 0.000 1.429 178 H HN 0.763 nan 8.280 nan 0.000 0.585 179 G N 4.211 112.688 108.800 -0.539 0.000 2.175 179 G HA2 -0.273 3.689 3.960 0.004 0.000 0.244 179 G HA3 -0.273 3.689 3.960 0.004 0.000 0.244 179 G C 0.596 175.402 174.900 -0.157 0.000 0.982 179 G CA 0.090 44.965 45.100 -0.375 0.000 0.641 179 G HN 0.815 nan 8.290 nan 0.000 0.527 180 R N 0.726 121.168 120.500 -0.097 0.000 2.442 180 R HA 0.455 4.797 4.340 0.004 0.000 0.291 180 R C -0.576 175.697 176.300 -0.045 0.000 1.069 180 R CA 0.211 56.283 56.100 -0.047 0.000 1.022 180 R CB 0.744 31.033 30.300 -0.017 0.000 0.976 180 R HN 0.245 nan 8.270 nan 0.000 0.443 181 V N 4.376 124.270 119.914 -0.032 0.000 2.495 181 V HA 0.471 4.593 4.120 0.004 0.000 0.298 181 V C 0.925 177.011 176.094 -0.014 0.000 1.031 181 V CA -0.497 61.788 62.300 -0.025 0.000 0.871 181 V CB 1.737 33.546 31.823 -0.023 0.000 0.988 181 V HN 0.970 nan 8.190 nan 0.000 0.432 182 G N 2.102 110.894 108.800 -0.013 0.000 2.543 182 G HA2 0.272 4.235 3.960 0.004 0.000 0.267 182 G HA3 0.272 4.235 3.960 0.004 0.000 0.267 182 G C 0.644 175.546 174.900 0.003 0.000 1.406 182 G CA 0.386 45.481 45.100 -0.008 0.000 1.048 182 G HN 0.724 nan 8.290 nan 0.000 0.548 183 D N -1.015 119.389 120.400 0.008 0.000 2.277 183 D HA -0.065 4.577 4.640 0.004 0.000 0.208 183 D C 2.083 178.401 176.300 0.030 0.000 0.962 183 D CA 0.967 54.982 54.000 0.025 0.000 0.865 183 D CB -0.346 40.475 40.800 0.035 0.000 0.939 183 D HN 0.188 nan 8.370 nan 0.000 0.510 184 S N 1.295 117.005 115.700 0.016 0.000 2.400 184 S HA -0.066 4.406 4.470 0.004 0.000 0.232 184 S C -0.783 173.833 174.600 0.026 0.000 1.025 184 S CA 1.309 59.521 58.200 0.020 0.000 0.993 184 S CB -0.724 62.479 63.200 0.006 0.000 0.808 184 S HN 0.485 nan 8.310 nan 0.000 0.478 185 P HA 0.338 nan 4.420 nan 0.000 0.275 185 P C -0.157 177.161 177.300 0.030 0.000 1.310 185 P CA 0.153 63.266 63.100 0.022 0.000 0.904 185 P CB 0.063 31.769 31.700 0.010 0.000 1.381 186 I N 1.968 122.561 120.570 0.037 0.000 2.304 186 I HA 0.193 4.366 4.170 0.004 0.000 0.291 186 I C 0.700 176.860 176.117 0.072 0.000 1.018 186 I CA -1.085 60.240 61.300 0.043 0.000 1.260 186 I CB 0.971 38.991 38.000 0.032 0.000 1.390 186 I HN -0.247 nan 8.210 nan 0.000 0.475 187 I N 5.978 126.598 120.570 0.083 0.000 2.668 187 I HA 0.058 4.230 4.170 0.004 0.000 0.285 187 I C 1.419 177.627 176.117 0.152 0.000 1.168 187 I CA 0.943 62.334 61.300 0.151 0.000 1.424 187 I CB -0.133 37.961 38.000 0.155 0.000 1.377 187 I HN 1.007 nan 8.210 nan 0.000 0.560 188 G N 4.722 113.663 108.800 0.235 0.000 2.258 188 G HA2 -0.242 3.720 3.960 0.004 0.000 0.233 188 G HA3 -0.242 3.720 3.960 0.004 0.000 0.233 188 G C 0.745 175.696 174.900 0.086 0.000 1.006 188 G CA 0.644 45.792 45.100 0.082 0.000 0.620 188 G HN 0.810 nan 8.290 nan 0.000 0.511 189 A N 0.138 123.019 122.820 0.103 0.000 2.265 189 A HA 0.672 4.994 4.320 0.004 0.000 0.226 189 A C 2.531 180.205 177.584 0.150 0.000 1.937 189 A CA 1.492 53.593 52.037 0.107 0.000 0.771 189 A CB -0.946 18.096 19.000 0.071 0.000 1.421 189 A HN 1.444 nan 8.150 nan 0.000 0.570 190 G N -1.283 107.587 108.800 0.117 0.000 2.484 190 G HA2 0.325 4.287 3.960 0.004 0.000 0.218 190 G HA3 0.325 4.287 3.960 0.004 0.000 0.218 190 G C 0.191 175.175 174.900 0.139 0.000 1.130 190 G CA 1.372 46.540 45.100 0.114 0.000 0.784 190 G HN 0.615 nan 8.290 nan 0.000 0.543 191 L N -1.674 119.643 121.223 0.156 0.000 2.505 191 L HA 0.797 5.139 4.340 0.004 0.000 0.259 191 L C -2.174 174.849 176.870 0.256 0.000 0.952 191 L CA -1.213 53.725 54.840 0.164 0.000 0.840 191 L CB 2.264 44.383 42.059 0.101 0.000 1.358 191 L HN 0.012 nan 8.230 nan 0.000 0.409 192 F N 4.367 124.350 119.950 0.055 0.000 2.622 192 F HA 0.767 5.295 4.527 0.003 0.000 0.318 192 F C -1.673 174.150 175.800 0.038 0.000 1.135 192 F CA -0.507 57.526 58.000 0.055 0.000 1.015 192 F CB 1.937 40.986 39.000 0.082 0.000 1.275 192 F HN 0.258 nan 8.300 nan 0.000 0.457 193 V N 4.679 124.137 119.914 -0.759 0.000 2.577 193 V HA 0.416 4.539 4.120 0.004 0.000 0.303 193 V C -1.512 174.197 176.094 -0.640 0.000 1.042 193 V CA -0.641 61.365 62.300 -0.490 0.000 0.872 193 V CB 1.808 33.469 31.823 -0.271 0.000 0.998 193 V HN 0.668 nan 8.190 nan 0.000 0.423 194 D N 3.488 123.691 120.400 -0.327 0.000 2.542 194 D HA 0.231 4.873 4.640 0.004 0.000 0.252 194 D C 0.570 176.823 176.300 -0.079 0.000 1.222 194 D CA -0.437 53.458 54.000 -0.176 0.000 0.895 194 D CB 1.750 42.553 40.800 0.005 0.000 1.207 194 D HN 0.416 nan 8.370 nan 0.000 0.558 195 N N 2.312 120.970 118.700 -0.070 0.000 2.430 195 N HA -0.130 4.612 4.740 0.004 0.000 0.186 195 N C 0.914 176.413 175.510 -0.018 0.000 1.032 195 N CA 1.047 54.072 53.050 -0.041 0.000 0.893 195 N CB 0.317 38.782 38.487 -0.037 0.000 0.957 195 N HN 0.512 nan 8.380 nan 0.000 0.442 196 E N -1.211 118.984 120.200 -0.008 0.000 2.474 196 E HA 0.098 4.450 4.350 0.004 0.000 0.194 196 E C 1.009 177.613 176.600 0.006 0.000 1.041 196 E CA 0.287 56.688 56.400 0.002 0.000 0.874 196 E CB 0.733 30.438 29.700 0.008 0.000 0.914 196 E HN 0.499 nan 8.360 nan 0.000 0.498 197 I N -0.913 119.661 120.570 0.007 0.000 3.623 197 I HA 0.270 4.442 4.170 0.004 0.000 0.253 197 I C 1.090 177.213 176.117 0.010 0.000 1.144 197 I CA 0.241 61.548 61.300 0.011 0.000 1.461 197 I CB 0.977 38.993 38.000 0.026 0.000 1.575 197 I HN 0.023 nan 8.210 nan 0.000 0.445 198 G N 0.478 109.283 108.800 0.009 0.000 2.317 198 G HA2 0.641 4.603 3.960 0.004 0.000 0.293 198 G HA3 0.641 4.603 3.960 0.004 0.000 0.293 198 G C -2.160 172.743 174.900 0.006 0.000 1.287 198 G CA 0.107 45.214 45.100 0.012 0.000 0.850 198 G HN 0.442 nan 8.290 nan 0.000 0.515 199 A N -1.431 121.400 122.820 0.019 0.000 2.556 199 A HA 1.130 5.452 4.320 0.004 0.000 0.294 199 A C -0.302 177.315 177.584 0.054 0.000 1.091 199 A CA 0.309 52.358 52.037 0.020 0.000 0.704 199 A CB 1.536 20.534 19.000 -0.005 0.000 1.300 199 A HN 2.589 nan 8.150 nan 0.000 0.406 200 A N -0.140 122.730 122.820 0.083 0.000 2.594 200 A HA 0.903 5.225 4.320 0.004 0.000 0.295 200 A C -0.581 177.090 177.584 0.145 0.000 1.071 200 A CA 0.049 52.148 52.037 0.104 0.000 0.685 200 A CB 1.570 20.611 19.000 0.067 0.000 1.285 200 A HN 1.765 nan 8.150 nan 0.000 0.405 201 T N -0.395 114.264 114.554 0.175 0.000 2.900 201 T HA 0.749 5.101 4.350 0.004 0.000 0.303 201 T C -0.309 174.526 174.700 0.224 0.000 1.142 201 T CA 0.420 62.625 62.100 0.175 0.000 1.007 201 T CB 1.433 70.371 68.868 0.116 0.000 1.156 201 T HN 1.973 nan 8.240 nan 0.000 0.490 202 A N 1.647 124.567 122.820 0.166 0.000 2.284 202 A HA 0.935 5.258 4.320 0.004 0.000 0.317 202 A C 0.021 177.506 177.584 -0.165 0.000 1.120 202 A CA -0.622 51.408 52.037 -0.011 0.000 0.900 202 A CB 1.559 20.564 19.000 0.009 0.000 1.319 202 A HN 0.912 nan 8.150 nan 0.000 0.494 203 T N -2.021 112.305 114.554 -0.381 0.000 2.889 203 T HA 0.655 5.008 4.350 0.004 0.000 0.315 203 T C -0.068 174.407 174.700 -0.375 0.000 1.291 203 T CA 1.114 62.988 62.100 -0.377 0.000 1.028 203 T CB 0.947 69.425 68.868 -0.649 0.000 1.235 203 T HN 2.751 nan 8.240 nan 0.000 0.491 204 G N 2.502 111.147 108.800 -0.259 0.000 2.378 204 G HA2 -0.042 3.921 3.960 0.004 0.000 0.198 204 G HA3 -0.042 3.921 3.960 0.004 0.000 0.198 204 G C -1.190 173.598 174.900 -0.188 0.000 1.223 204 G CA -0.462 44.515 45.100 -0.206 0.000 1.088 204 G HN 1.070 nan 8.290 nan 0.000 0.530 205 H N 1.476 120.484 119.070 -0.104 0.000 3.145 205 H HA 0.390 4.948 4.556 0.003 0.000 0.263 205 H C 1.742 177.036 175.328 -0.057 0.000 1.057 205 H CA 1.260 57.269 56.048 -0.066 0.000 1.477 205 H CB 0.933 30.666 29.762 -0.050 0.000 1.529 205 H HN 0.949 nan 8.280 nan 0.000 0.508 206 G N 3.111 111.913 108.800 0.003 0.000 2.469 206 G HA2 -0.344 3.619 3.960 0.004 0.000 0.219 206 G HA3 -0.344 3.619 3.960 0.004 0.000 0.219 206 G C 1.525 176.444 174.900 0.032 0.000 1.150 206 G CA 0.695 45.798 45.100 0.005 0.000 0.763 206 G HN 0.511 nan 8.290 nan 0.000 0.561 207 E N 0.552 120.781 120.200 0.048 0.000 2.130 207 E HA -0.091 4.261 4.350 0.004 0.000 0.196 207 E C 2.557 179.182 176.600 0.042 0.000 0.998 207 E CA 1.200 57.626 56.400 0.042 0.000 0.806 207 E CB -0.044 29.684 29.700 0.047 0.000 0.738 207 E HN 0.406 nan 8.360 nan 0.000 0.459 208 E N -0.190 120.041 120.200 0.052 0.000 2.158 208 E HA -0.057 4.296 4.350 0.004 0.000 0.191 208 E C 2.223 178.859 176.600 0.060 0.000 0.982 208 E CA 0.524 56.950 56.400 0.044 0.000 0.823 208 E CB -0.210 29.509 29.700 0.032 0.000 0.766 208 E HN 0.165 nan 8.360 nan 0.000 0.468 209 V N 1.663 121.613 119.914 0.061 0.000 2.358 209 V HA -0.206 3.916 4.120 0.004 0.000 0.246 209 V C 2.407 178.558 176.094 0.095 0.000 1.047 209 V CA 1.238 63.600 62.300 0.104 0.000 1.035 209 V CB -0.432 31.438 31.823 0.079 0.000 0.658 209 V HN 0.168 nan 8.190 nan 0.000 0.452 210 I N -0.212 120.394 120.570 0.060 0.000 2.179 210 I HA -0.269 3.903 4.170 0.004 0.000 0.242 210 I C 2.762 178.900 176.117 0.036 0.000 1.088 210 I CA 1.806 63.131 61.300 0.042 0.000 1.357 210 I CB -0.455 37.562 38.000 0.027 0.000 1.051 210 I HN 0.214 nan 8.210 nan 0.000 0.409 211 R N 0.694 121.215 120.500 0.036 0.000 2.117 211 R HA -0.207 4.135 4.340 0.004 0.000 0.243 211 R C 1.864 178.182 176.300 0.031 0.000 1.143 211 R CA 2.164 58.281 56.100 0.028 0.000 0.968 211 R CB -0.231 30.085 30.300 0.027 0.000 0.863 211 R HN 0.506 nan 8.270 nan 0.000 0.444 212 T N -3.049 111.536 114.554 0.051 0.000 3.092 212 T HA 0.176 4.528 4.350 0.004 0.000 0.258 212 T C 0.550 175.276 174.700 0.044 0.000 1.031 212 T CA 0.189 62.320 62.100 0.051 0.000 0.925 212 T CB 0.507 69.422 68.868 0.079 0.000 1.036 212 T HN 0.011 nan 8.240 nan 0.000 0.544 213 V N 1.282 121.222 119.914 0.045 0.000 5.691 213 V HA -0.271 3.851 4.120 0.004 0.000 0.288 213 V C 2.052 178.168 176.094 0.036 0.000 0.615 213 V CA 0.487 62.805 62.300 0.030 0.000 0.619 213 V CB -2.757 29.060 31.823 -0.010 0.000 0.296 213 V HN 0.710 nan 8.190 nan 0.000 0.834 214 G N 1.965 110.826 108.800 0.102 0.000 2.599 214 G HA2 -0.358 3.605 3.960 0.004 0.000 0.219 214 G HA3 -0.358 3.605 3.960 0.004 0.000 0.219 214 G C 1.510 176.278 174.900 -0.219 0.000 1.193 214 G CA 1.976 47.122 45.100 0.076 0.000 0.778 214 G HN 1.056 nan 8.290 nan 0.000 0.589 215 T N -2.349 112.205 114.554 0.000 0.000 2.904 215 T HA -0.094 4.258 4.350 0.004 0.000 0.267 215 T C 2.077 176.744 174.700 -0.055 0.000 1.059 215 T CA 1.629 63.707 62.100 -0.037 0.000 1.137 215 T CB -0.408 68.566 68.868 0.176 0.000 0.879 215 T HN 0.440 nan 8.240 nan 0.000 0.467 216 H N 0.985 119.934 119.070 -0.201 0.000 2.387 216 H HA 0.103 4.662 4.556 0.004 0.000 0.299 216 H C 1.982 177.134 175.328 -0.292 0.000 1.090 216 H CA 1.368 57.147 56.048 -0.448 0.000 1.332 216 H CB -0.556 28.879 29.762 -0.545 0.000 1.386 216 H HN 0.276 nan 8.280 nan 0.000 0.516 217 L N -0.095 120.976 121.223 -0.254 0.000 2.017 217 L HA -0.127 4.215 4.340 0.004 0.000 0.208 217 L C 2.312 178.998 176.870 -0.308 0.000 1.073 217 L CA 1.475 56.152 54.840 -0.272 0.000 0.745 217 L CB -0.971 40.963 42.059 -0.208 0.000 0.894 217 L HN 0.241 nan 8.230 nan 0.000 0.432 218 V N -0.995 118.701 119.914 -0.364 0.000 2.287 218 V HA -0.301 3.821 4.120 0.004 0.000 0.248 218 V C 2.526 178.508 176.094 -0.187 0.000 1.053 218 V CA 1.788 63.897 62.300 -0.318 0.000 1.027 218 V CB -0.640 30.945 31.823 -0.397 0.000 0.646 218 V HN 0.371 nan 8.190 nan 0.000 0.447 219 V N -0.227 119.601 119.914 -0.143 0.000 2.427 219 V HA -0.193 3.929 4.120 0.004 0.000 0.248 219 V C 2.527 178.543 176.094 -0.129 0.000 1.051 219 V CA 1.963 64.231 62.300 -0.054 0.000 1.048 219 V CB -0.570 31.354 31.823 0.168 0.000 0.666 219 V HN 0.562 nan 8.190 nan 0.000 0.456 220 E N 0.493 120.526 120.200 -0.279 0.000 2.150 220 E HA -0.142 4.211 4.350 0.004 0.000 0.193 220 E C 1.998 178.506 176.600 -0.154 0.000 0.985 220 E CA 1.207 57.455 56.400 -0.253 0.000 0.814 220 E CB -0.353 29.123 29.700 -0.374 0.000 0.752 220 E HN 0.564 nan 8.360 nan 0.000 0.466 221 L N -0.455 120.675 121.223 -0.154 0.000 2.093 221 L HA -0.119 4.223 4.340 0.004 0.000 0.208 221 L C 2.574 179.393 176.870 -0.085 0.000 1.085 221 L CA 1.099 55.870 54.840 -0.115 0.000 0.755 221 L CB -0.350 41.633 42.059 -0.127 0.000 0.904 221 L HN 0.237 nan 8.230 nan 0.000 0.435 222 M N -0.603 118.950 119.600 -0.078 0.000 2.175 222 M HA -0.194 4.289 4.480 0.004 0.000 0.264 222 M C 2.022 178.299 176.300 -0.040 0.000 1.063 222 M CA 1.515 56.785 55.300 -0.050 0.000 1.119 222 M CB -0.523 32.057 32.600 -0.033 0.000 1.377 222 M HN 0.260 nan 8.290 nan 0.000 0.415 223 N N 0.717 119.390 118.700 -0.045 0.000 2.166 223 N HA -0.180 4.562 4.740 0.004 0.000 0.186 223 N C 1.435 176.924 175.510 -0.034 0.000 1.019 223 N CA 1.524 54.554 53.050 -0.032 0.000 0.856 223 N CB -0.063 38.404 38.487 -0.035 0.000 0.993 223 N HN 0.405 nan 8.380 nan 0.000 0.426 224 Q N -1.708 118.064 119.800 -0.047 0.000 2.472 224 Q HA 0.170 4.512 4.340 0.004 0.000 0.208 224 Q C 0.679 176.657 176.000 -0.036 0.000 0.958 224 Q CA 0.715 56.494 55.803 -0.041 0.000 0.932 224 Q CB 0.326 29.034 28.738 -0.050 0.000 1.007 224 Q HN 0.565 nan 8.270 nan 0.000 0.508 225 G N 0.284 109.063 108.800 -0.035 0.000 2.318 225 G HA2 -0.156 3.806 3.960 0.004 0.000 0.172 225 G HA3 -0.156 3.806 3.960 0.004 0.000 0.172 225 G C -0.111 174.768 174.900 -0.034 0.000 1.002 225 G CA -0.746 44.336 45.100 -0.030 0.000 0.697 225 G HN 0.049 nan 8.290 nan 0.000 0.483 226 R N 1.977 122.451 120.500 -0.044 0.000 2.641 226 R HA 0.564 4.907 4.340 0.004 0.000 0.269 226 R C 1.281 177.556 176.300 -0.040 0.000 1.074 226 R CA 0.673 56.744 56.100 -0.048 0.000 1.133 226 R CB 0.406 30.669 30.300 -0.063 0.000 1.029 226 R HN 0.413 nan 8.270 nan 0.000 0.488 227 T N -0.325 114.206 114.554 -0.039 0.000 2.828 227 T HA 0.210 4.562 4.350 0.004 0.000 0.290 227 T C -1.705 172.976 174.700 -0.031 0.000 1.019 227 T CA -1.570 60.511 62.100 -0.032 0.000 1.031 227 T CB 0.941 69.788 68.868 -0.036 0.000 1.001 227 T HN 0.271 nan 8.240 nan 0.000 0.531 228 P HA -0.167 nan 4.420 nan 0.000 0.215 228 P C 1.819 179.116 177.300 -0.004 0.000 1.157 228 P CA 1.149 64.248 63.100 -0.003 0.000 0.874 228 P CB 0.029 31.744 31.700 0.025 0.000 0.790 229 Q N 0.255 120.049 119.800 -0.010 0.000 2.030 229 Q HA -0.236 4.106 4.340 0.004 0.000 0.204 229 Q C 2.184 178.167 176.000 -0.028 0.000 0.986 229 Q CA 2.013 57.821 55.803 0.009 0.000 0.843 229 Q CB -1.056 27.682 28.738 -0.001 0.000 0.904 229 Q HN 0.303 nan 8.270 nan 0.000 0.420 230 Q N -0.700 119.067 119.800 -0.056 0.000 2.119 230 Q HA -0.057 4.285 4.340 0.004 0.000 0.201 230 Q C 2.042 177.978 176.000 -0.108 0.000 0.972 230 Q CA 1.249 56.995 55.803 -0.094 0.000 0.847 230 Q CB -0.255 28.438 28.738 -0.076 0.000 0.903 230 Q HN 0.503 nan 8.270 nan 0.000 0.433 231 A N 0.294 123.064 122.820 -0.083 0.000 1.930 231 A HA -0.163 4.160 4.320 0.004 0.000 0.217 231 A C 2.256 179.772 177.584 -0.114 0.000 1.175 231 A CA 1.114 53.090 52.037 -0.103 0.000 0.627 231 A CB -0.804 18.140 19.000 -0.093 0.000 0.815 231 A HN 0.476 nan 8.150 nan 0.000 0.443 232 C N -0.906 118.365 119.300 -0.049 0.000 2.440 232 C HA -0.010 4.452 4.460 0.004 0.000 0.278 232 C C 2.666 177.685 174.990 0.048 0.000 1.295 232 C CA 1.256 60.312 59.018 0.063 0.000 1.738 232 C CB -0.921 26.941 27.740 0.203 0.000 1.987 232 C HN 0.730 nan 8.230 nan 0.000 0.492 233 K N 1.100 121.382 120.400 -0.196 0.000 2.026 233 K HA -0.163 4.159 4.320 0.004 0.000 0.208 233 K C 1.957 178.366 176.600 -0.319 0.000 1.048 233 K CA 1.528 57.425 56.287 -0.650 0.000 0.929 233 K CB -0.157 31.856 32.500 -0.811 0.000 0.713 233 K HN 0.537 nan 8.250 nan 0.000 0.439 234 E N -0.013 120.068 120.200 -0.200 0.000 2.110 234 E HA -0.190 4.163 4.350 0.004 0.000 0.193 234 E C 2.002 178.559 176.600 -0.073 0.000 0.988 234 E CA 0.957 57.282 56.400 -0.126 0.000 0.804 234 E CB -0.124 29.509 29.700 -0.113 0.000 0.745 234 E HN 0.427 nan 8.360 nan 0.000 0.458 235 A N 1.169 123.940 122.820 -0.081 0.000 1.877 235 A HA -0.155 4.168 4.320 0.004 0.000 0.216 235 A C 2.538 180.208 177.584 0.143 0.000 1.186 235 A CA 1.240 53.237 52.037 -0.066 0.000 0.620 235 A CB -0.757 18.030 19.000 -0.355 0.000 0.822 235 A HN 0.120 nan 8.150 nan 0.000 0.443 236 V N 0.208 120.274 119.914 0.254 0.000 2.343 236 V HA -0.271 3.851 4.120 0.004 0.000 0.247 236 V C 2.341 178.537 176.094 0.170 0.000 1.051 236 V CA 2.311 64.794 62.300 0.305 0.000 1.036 236 V CB -0.822 31.256 31.823 0.425 0.000 0.654 236 V HN 0.655 nan 8.190 nan 0.000 0.451 237 E N -0.569 119.682 120.200 0.085 0.000 2.265 237 E HA -0.176 4.176 4.350 0.004 0.000 0.196 237 E C 2.426 179.051 176.600 0.042 0.000 0.996 237 E CA 0.670 57.100 56.400 0.050 0.000 0.832 237 E CB -0.094 29.600 29.700 -0.010 0.000 0.756 237 E HN 0.527 nan 8.360 nan 0.000 0.491 238 R N 0.205 120.731 120.500 0.043 0.000 2.093 238 R HA 0.020 4.362 4.340 0.004 0.000 0.224 238 R C 2.316 178.648 176.300 0.053 0.000 1.101 238 R CA 0.677 56.797 56.100 0.033 0.000 0.979 238 R CB -0.087 30.223 30.300 0.016 0.000 0.877 238 R HN 0.207 nan 8.270 nan 0.000 0.441 239 I N 0.526 121.149 120.570 0.088 0.000 2.315 239 I HA -0.239 3.933 4.170 0.004 0.000 0.248 239 I C 2.229 178.379 176.117 0.056 0.000 1.117 239 I CA 1.022 62.371 61.300 0.081 0.000 1.404 239 I CB -0.148 37.918 38.000 0.111 0.000 1.071 239 I HN -0.041 nan 8.210 nan 0.000 0.419 240 V N 1.056 121.009 119.914 0.064 0.000 2.295 240 V HA -0.307 3.815 4.120 0.004 0.000 0.246 240 V C 2.416 178.531 176.094 0.034 0.000 1.049 240 V CA 1.892 64.223 62.300 0.051 0.000 1.024 240 V CB -0.672 31.190 31.823 0.066 0.000 0.648 240 V HN 0.395 nan 8.190 nan 0.000 0.447 241 K N -0.286 120.132 120.400 0.030 0.000 2.057 241 K HA -0.117 4.205 4.320 0.004 0.000 0.207 241 K C 2.036 178.645 176.600 0.015 0.000 1.049 241 K CA 1.639 57.937 56.287 0.019 0.000 0.931 241 K CB -0.310 32.198 32.500 0.013 0.000 0.714 241 K HN 0.408 nan 8.250 nan 0.000 0.440 242 I N 0.604 121.185 120.570 0.018 0.000 2.252 242 I HA -0.252 3.920 4.170 0.004 0.000 0.245 242 I C 2.205 178.328 176.117 0.010 0.000 1.102 242 I CA 0.885 62.193 61.300 0.014 0.000 1.385 242 I CB -0.286 37.726 38.000 0.019 0.000 1.064 242 I HN -0.074 nan 8.210 nan 0.000 0.414 243 V N 1.219 121.140 119.914 0.011 0.000 2.324 243 V HA -0.352 3.770 4.120 0.004 0.000 0.250 243 V C 2.271 178.366 176.094 0.001 0.000 1.060 243 V CA 2.345 64.646 62.300 0.002 0.000 1.042 243 V CB -0.932 30.890 31.823 -0.000 0.000 0.650 243 V HN 0.560 nan 8.190 nan 0.000 0.450 244 N N -0.039 118.665 118.700 0.007 0.000 2.135 244 N HA -0.168 4.574 4.740 0.004 0.000 0.186 244 N C 2.109 177.622 175.510 0.004 0.000 1.027 244 N CA 1.201 54.255 53.050 0.006 0.000 0.849 244 N CB 0.013 38.505 38.487 0.009 0.000 1.002 244 N HN 0.397 nan 8.380 nan 0.000 0.425 245 R N 0.476 120.978 120.500 0.005 0.000 2.127 245 R HA -0.007 4.336 4.340 0.004 0.000 0.238 245 R C 1.745 178.046 176.300 0.002 0.000 1.134 245 R CA 1.195 57.297 56.100 0.003 0.000 0.975 245 R CB -0.006 30.296 30.300 0.004 0.000 0.865 245 R HN 0.245 nan 8.270 nan 0.000 0.447 246 R N -0.427 120.074 120.500 0.001 0.000 2.320 246 R HA 0.093 4.435 4.340 0.004 0.000 0.211 246 R C 0.686 176.984 176.300 -0.003 0.000 0.931 246 R CA 0.522 56.621 56.100 -0.001 0.000 1.071 246 R CB 0.511 30.810 30.300 -0.002 0.000 1.025 246 R HN 0.333 nan 8.270 nan 0.000 0.495 247 G N 2.007 110.806 108.800 -0.002 0.000 2.221 247 G HA2 -0.269 3.693 3.960 0.004 0.000 0.265 247 G HA3 -0.269 3.693 3.960 0.004 0.000 0.265 247 G C -0.158 174.739 174.900 -0.006 0.000 1.041 247 G CA 0.294 45.392 45.100 -0.003 0.000 0.807 247 G HN 0.099 nan 8.290 nan 0.000 0.502 248 K N -0.202 120.193 120.400 -0.009 0.000 2.168 248 K HA 0.435 4.757 4.320 0.004 0.000 0.239 248 K C -0.113 176.478 176.600 -0.016 0.000 0.999 248 K CA -1.139 55.138 56.287 -0.016 0.000 0.900 248 K CB 0.828 33.312 32.500 -0.026 0.000 1.111 248 K HN 0.149 nan 8.250 nan 0.000 0.452 249 N N 1.882 120.568 118.700 -0.023 0.000 2.437 249 N HA 0.057 4.799 4.740 0.004 0.000 0.259 249 N C 0.758 176.251 175.510 -0.027 0.000 0.983 249 N CA -0.201 52.838 53.050 -0.018 0.000 0.937 249 N CB 0.981 39.459 38.487 -0.014 0.000 1.122 249 N HN 0.341 nan 8.380 nan 0.000 0.499 250 L N 4.593 125.808 121.223 -0.013 0.000 2.129 250 L HA -0.136 4.206 4.340 0.004 0.000 0.212 250 L C 2.042 178.901 176.870 -0.019 0.000 1.087 250 L CA 1.757 56.590 54.840 -0.011 0.000 0.757 250 L CB -0.371 41.698 42.059 0.016 0.000 0.896 250 L HN 0.550 nan 8.230 nan 0.000 0.434 251 K N -0.301 120.093 120.400 -0.011 0.000 2.280 251 K HA -0.140 4.182 4.320 0.004 0.000 0.202 251 K C 1.412 177.994 176.600 -0.029 0.000 1.047 251 K CA 1.354 57.636 56.287 -0.010 0.000 0.942 251 K CB -0.226 32.273 32.500 -0.001 0.000 0.739 251 K HN 0.432 nan 8.250 nan 0.000 0.457 252 D N -0.402 119.962 120.400 -0.060 0.000 2.349 252 D HA 0.056 4.698 4.640 0.004 0.000 0.215 252 D C 0.040 176.190 176.300 -0.249 0.000 1.016 252 D CA 0.459 54.397 54.000 -0.104 0.000 0.870 252 D CB 0.443 41.183 40.800 -0.100 0.000 0.917 252 D HN 0.225 nan 8.370 nan 0.000 0.524 253 I N 1.056 121.501 120.570 -0.208 0.000 2.406 253 I HA 0.199 4.371 4.170 0.004 0.000 0.290 253 I C -0.459 175.614 176.117 -0.073 0.000 0.999 253 I CA -0.840 60.286 61.300 -0.291 0.000 1.124 253 I CB 2.005 39.883 38.000 -0.202 0.000 1.289 253 I HN -0.333 nan 8.210 nan 0.000 0.441 254 Q N 5.980 125.838 119.800 0.097 0.000 2.325 254 Q HA 0.662 5.004 4.340 0.004 0.000 0.270 254 Q C -1.930 174.085 176.000 0.025 0.000 1.020 254 Q CA -0.480 55.375 55.803 0.087 0.000 0.785 254 Q CB 2.040 30.837 28.738 0.097 0.000 1.259 254 Q HN 0.485 nan 8.270 nan 0.000 0.452 255 V N 2.828 122.673 119.914 -0.115 0.000 2.808 255 V HA 0.984 5.106 4.120 0.004 0.000 0.308 255 V C -0.271 175.560 176.094 -0.438 0.000 1.099 255 V CA -0.194 61.936 62.300 -0.283 0.000 0.920 255 V CB 2.278 33.963 31.823 -0.231 0.000 1.014 255 V HN 0.828 nan 8.190 nan 0.000 0.425 256 G N 2.663 111.032 108.800 -0.719 0.000 2.696 256 G HA2 0.802 4.765 3.960 0.004 0.000 0.295 256 G HA3 0.802 4.765 3.960 0.004 0.000 0.295 256 G C -1.853 172.521 174.900 -0.877 0.000 1.398 256 G CA -0.460 44.203 45.100 -0.728 0.000 0.920 256 G HN 0.389 nan 8.290 nan 0.000 0.492 257 F N 0.074 119.969 119.950 -0.092 0.000 2.576 257 F HA 0.689 5.217 4.527 0.003 0.000 0.313 257 F C 0.356 176.144 175.800 -0.019 0.000 1.078 257 F CA -0.993 56.984 58.000 -0.038 0.000 0.921 257 F CB 2.624 41.627 39.000 0.005 0.000 1.232 257 F HN 0.533 nan 8.300 nan 0.000 0.459 258 I N 0.426 121.098 120.570 0.170 0.000 2.689 258 I HA 1.016 5.188 4.170 0.004 0.000 0.299 258 I C -1.148 175.007 176.117 0.063 0.000 1.059 258 I CA -0.824 60.471 61.300 -0.008 0.000 1.055 258 I CB 2.063 39.996 38.000 -0.111 0.000 1.243 258 I HN 0.641 nan 8.210 nan 0.000 0.425 259 A N 4.760 127.605 122.820 0.042 0.000 2.566 259 A HA 0.927 5.249 4.320 0.004 0.000 0.292 259 A C -1.873 175.770 177.584 0.099 0.000 1.112 259 A CA -0.615 51.462 52.037 0.067 0.000 0.707 259 A CB 2.115 21.142 19.000 0.046 0.000 1.302 259 A HN 0.776 nan 8.150 nan 0.000 0.409 260 L N 1.460 122.734 121.223 0.085 0.000 2.482 260 L HA 0.619 4.961 4.340 0.004 0.000 0.263 260 L C -0.834 176.075 176.870 0.065 0.000 0.957 260 L CA -0.317 54.585 54.840 0.104 0.000 0.836 260 L CB 2.162 44.277 42.059 0.093 0.000 1.324 260 L HN 1.004 nan 8.230 nan 0.000 0.406 261 N N 2.351 121.089 118.700 0.064 0.000 2.592 261 N HA 0.395 5.137 4.740 0.004 0.000 0.292 261 N C 0.150 175.682 175.510 0.037 0.000 1.260 261 N CA -0.635 52.438 53.050 0.038 0.000 0.910 261 N CB 0.606 39.109 38.487 0.026 0.000 1.257 261 N HN 0.359 nan 8.380 nan 0.000 0.569 262 K N 0.044 120.458 120.400 0.023 0.000 2.360 262 K HA -0.015 4.307 4.320 0.004 0.000 0.201 262 K C 0.648 177.263 176.600 0.026 0.000 1.046 262 K CA 0.883 57.182 56.287 0.020 0.000 0.945 262 K CB -0.122 32.384 32.500 0.011 0.000 0.750 262 K HN 0.582 nan 8.250 nan 0.000 0.464 263 K N -0.532 119.886 120.400 0.031 0.000 2.444 263 K HA 0.018 4.340 4.320 0.004 0.000 0.193 263 K C 0.819 177.452 176.600 0.054 0.000 1.024 263 K CA 0.552 56.860 56.287 0.035 0.000 1.077 263 K CB 0.411 32.928 32.500 0.028 0.000 0.833 263 K HN 0.292 nan 8.250 nan 0.000 0.517 264 G N 2.057 110.899 108.800 0.070 0.000 2.157 264 G HA2 -0.266 3.696 3.960 0.004 0.000 0.248 264 G HA3 -0.266 3.696 3.960 0.004 0.000 0.248 264 G C -0.357 174.645 174.900 0.170 0.000 0.979 264 G CA -0.035 45.129 45.100 0.107 0.000 0.650 264 G HN 0.390 nan 8.290 nan 0.000 0.529 265 E N -0.325 119.949 120.200 0.122 0.000 2.366 265 E HA 0.557 4.909 4.350 0.004 0.000 0.266 265 E C 0.151 176.852 176.600 0.168 0.000 1.051 265 E CA -0.180 56.278 56.400 0.097 0.000 0.884 265 E CB 0.529 30.238 29.700 0.016 0.000 1.006 265 E HN 0.682 nan 8.360 nan 0.000 0.417 266 Y N -1.023 119.314 120.300 0.062 0.000 2.638 266 Y HA 0.845 5.398 4.550 0.004 0.000 0.339 266 Y C -0.099 175.837 175.900 0.060 0.000 1.084 266 Y CA -1.066 57.070 58.100 0.061 0.000 1.068 266 Y CB 1.674 40.193 38.460 0.099 0.000 1.294 266 Y HN 0.549 nan 8.280 nan 0.000 0.480 267 G N -0.246 108.649 108.800 0.158 0.000 2.559 267 G HA2 0.773 4.735 3.960 0.004 0.000 0.291 267 G HA3 0.773 4.735 3.960 0.004 0.000 0.291 267 G C -2.168 172.733 174.900 0.002 0.000 1.424 267 G CA -0.481 44.655 45.100 0.060 0.000 0.786 267 G HN 1.487 nan 8.290 nan 0.000 0.485 268 A N -0.854 121.992 122.820 0.043 0.000 2.605 268 A HA 0.854 5.176 4.320 0.004 0.000 0.294 268 A C -2.127 175.635 177.584 0.296 0.000 1.062 268 A CA -0.552 51.504 52.037 0.031 0.000 0.682 268 A CB 1.542 20.298 19.000 -0.406 0.000 1.278 268 A HN 1.970 nan 8.150 nan 0.000 0.410 269 Y N -0.645 119.749 120.300 0.158 0.000 2.604 269 Y HA 0.543 5.094 4.550 0.002 0.000 0.331 269 Y C -0.352 175.643 175.900 0.159 0.000 1.158 269 Y CA -0.175 58.036 58.100 0.185 0.000 1.056 269 Y CB 1.832 40.385 38.460 0.155 0.000 1.330 269 Y HN 1.651 nan 8.280 nan 0.000 0.457 270 C N 3.140 122.407 119.300 -0.055 0.000 3.291 270 C HA 0.580 5.042 4.460 0.004 0.000 0.316 270 C C 0.859 175.866 174.990 0.028 0.000 1.391 270 C CA -0.884 58.128 59.018 -0.009 0.000 1.394 270 C CB 0.478 28.205 27.740 -0.022 0.000 1.744 270 C HN 0.856 nan 8.230 nan 0.000 0.461 271 I N 0.834 121.429 120.570 0.042 0.000 2.163 271 I HA -0.073 4.099 4.170 0.004 0.000 0.240 271 I C 1.206 177.393 176.117 0.116 0.000 1.081 271 I CA 1.742 63.095 61.300 0.089 0.000 1.353 271 I CB -0.852 37.172 38.000 0.039 0.000 1.054 271 I HN 0.749 nan 8.210 nan 0.000 0.407 272 Q N 0.346 120.172 119.800 0.044 0.000 2.348 272 Q HA 0.245 4.587 4.340 0.004 0.000 0.271 272 Q C -0.775 175.083 176.000 -0.236 0.000 1.067 272 Q CA -0.896 54.888 55.803 -0.033 0.000 0.839 272 Q CB 2.213 30.923 28.738 -0.046 0.000 1.354 272 Q HN 0.036 nan 8.270 nan 0.000 0.447 273 D N -0.539 119.424 120.400 -0.729 0.000 2.362 273 D HA 0.211 4.853 4.640 0.004 0.000 0.238 273 D C 0.909 176.974 176.300 -0.391 0.000 1.212 273 D CA 1.977 55.332 54.000 -1.074 0.000 0.902 273 D CB 0.620 40.562 40.800 -1.430 0.000 1.180 273 D HN 0.733 nan 8.370 nan 0.000 0.445 274 G N 0.700 109.349 108.800 -0.251 0.000 2.218 274 G HA2 -0.223 3.739 3.960 0.004 0.000 0.216 274 G HA3 -0.223 3.739 3.960 0.004 0.000 0.216 274 G C 0.138 175.054 174.900 0.026 0.000 0.994 274 G CA 0.083 45.126 45.100 -0.096 0.000 0.637 274 G HN 0.469 nan 8.290 nan 0.000 0.505 275 F N 3.447 123.349 119.950 -0.079 0.000 2.399 275 F HA 0.692 5.221 4.527 0.003 0.000 0.334 275 F C 0.141 175.970 175.800 0.049 0.000 1.097 275 F CA -0.807 57.187 58.000 -0.011 0.000 1.076 275 F CB 0.919 39.920 39.000 0.001 0.000 1.162 275 F HN 0.401 nan 8.300 nan 0.000 0.495 276 N N 4.079 122.176 118.700 -1.004 0.000 2.525 276 N HA 0.650 5.392 4.740 0.004 0.000 0.270 276 N C -1.891 173.068 175.510 -0.917 0.000 1.321 276 N CA -0.828 51.767 53.050 -0.758 0.000 0.797 276 N CB 2.726 40.983 38.487 -0.384 0.000 1.529 276 N HN 0.541 nan 8.380 nan 0.000 0.491 277 F N -2.490 117.129 119.950 -0.551 0.000 2.613 277 F HA 0.878 5.406 4.527 0.003 0.000 0.310 277 F C -1.382 174.326 175.800 -0.153 0.000 1.085 277 F CA -1.202 56.617 58.000 -0.302 0.000 0.945 277 F CB 1.416 40.347 39.000 -0.115 0.000 1.298 277 F HN 0.657 nan 8.300 nan 0.000 0.455 278 A N 2.064 124.842 122.820 -0.071 0.000 2.305 278 A HA 0.730 5.053 4.320 0.004 0.000 0.322 278 A C -1.299 176.266 177.584 -0.032 0.000 1.187 278 A CA -0.769 51.188 52.037 -0.133 0.000 0.825 278 A CB 1.372 20.334 19.000 -0.063 0.000 1.164 278 A HN 1.445 nan 8.150 nan 0.000 0.498 279 V N 3.951 123.783 119.914 -0.137 0.000 2.588 279 V HA 0.600 4.722 4.120 0.004 0.000 0.304 279 V C -1.465 174.584 176.094 -0.076 0.000 1.042 279 V CA -0.538 61.684 62.300 -0.130 0.000 0.877 279 V CB 1.681 33.279 31.823 -0.374 0.000 0.996 279 V HN 1.000 nan 8.190 nan 0.000 0.425 280 H N 5.481 124.483 119.070 -0.113 0.000 2.658 280 H HA 0.688 5.246 4.556 0.004 0.000 0.337 280 H C -1.074 174.218 175.328 -0.059 0.000 1.009 280 H CA -0.267 55.738 56.048 -0.072 0.000 1.231 280 H CB 1.896 31.630 29.762 -0.047 0.000 1.508 280 H HN 1.013 nan 8.280 nan 0.000 0.517 281 D N 1.358 121.929 120.400 0.285 0.000 2.989 281 D HA 0.074 4.717 4.640 0.004 0.000 0.284 281 D C 0.704 177.123 176.300 0.198 0.000 1.212 281 D CA -0.524 53.578 54.000 0.170 0.000 1.055 281 D CB 0.601 41.458 40.800 0.095 0.000 1.351 281 D HN 0.386 nan 8.370 nan 0.000 0.611 282 Q N -0.877 118.990 119.800 0.111 0.000 2.437 282 Q HA 0.019 4.361 4.340 0.004 0.000 0.210 282 Q C 1.006 177.050 176.000 0.075 0.000 0.972 282 Q CA 0.800 56.658 55.803 0.092 0.000 0.903 282 Q CB 0.030 28.803 28.738 0.059 0.000 0.967 282 Q HN 0.302 nan 8.270 nan 0.000 0.486 283 K N -0.046 120.391 120.400 0.062 0.000 2.444 283 K HA 0.116 4.438 4.320 0.004 0.000 0.193 283 K C 0.463 177.050 176.600 -0.023 0.000 1.024 283 K CA 0.351 56.653 56.287 0.025 0.000 1.077 283 K CB 0.618 33.136 32.500 0.030 0.000 0.833 283 K HN 0.250 nan 8.250 nan 0.000 0.517 284 G N 1.533 110.310 108.800 -0.038 0.000 2.549 284 G HA2 -0.216 3.746 3.960 0.004 0.000 0.404 284 G HA3 -0.216 3.746 3.960 0.004 0.000 0.404 284 G C -1.395 173.168 174.900 -0.562 0.000 1.292 284 G CA -0.931 44.014 45.100 -0.258 0.000 0.935 284 G HN 0.230 nan 8.290 nan 0.000 0.512 285 N N 0.827 119.070 118.700 -0.762 0.000 2.421 285 N HA 0.733 5.475 4.740 0.004 0.000 0.285 285 N C 0.278 175.619 175.510 -0.280 0.000 1.027 285 N CA -0.446 52.244 53.050 -0.601 0.000 0.918 285 N CB 0.750 38.897 38.487 -0.567 0.000 1.152 285 N HN 0.924 nan 8.380 nan 0.000 0.485 286 R N 2.205 122.579 120.500 -0.211 0.000 2.734 286 R HA 0.448 4.790 4.340 0.004 0.000 0.271 286 R C -1.954 174.213 176.300 -0.222 0.000 1.021 286 R CA -0.837 55.154 56.100 -0.181 0.000 0.893 286 R CB 0.353 30.563 30.300 -0.149 0.000 1.244 286 R HN 0.363 nan 8.270 nan 0.000 0.464 287 L N 1.397 122.485 121.223 -0.225 0.000 2.272 287 L HA 0.460 4.803 4.340 0.004 0.000 0.289 287 L C -0.267 176.389 176.870 -0.357 0.000 1.032 287 L CA 0.105 54.766 54.840 -0.299 0.000 0.810 287 L CB 1.162 43.091 42.059 -0.216 0.000 1.205 287 L HN 0.645 nan 8.230 nan 0.000 0.422 288 E N 2.145 121.972 120.200 -0.622 0.000 2.281 288 E HA 0.559 4.911 4.350 0.004 0.000 0.262 288 E C -0.980 175.340 176.600 -0.465 0.000 0.933 288 E CA -0.857 55.210 56.400 -0.554 0.000 0.809 288 E CB 1.893 31.219 29.700 -0.624 0.000 1.242 288 E HN 0.415 nan 8.360 nan 0.000 0.418 289 T N 3.268 117.742 114.554 -0.133 0.000 2.809 289 T HA 0.371 4.724 4.350 0.004 0.000 0.284 289 T C -2.247 172.584 174.700 0.218 0.000 0.992 289 T CA -1.226 60.890 62.100 0.026 0.000 0.957 289 T CB 1.286 70.164 68.868 0.017 0.000 0.942 289 T HN 0.327 nan 8.240 nan 0.000 0.439 290 P HA 0.452 nan 4.420 nan 0.000 0.278 290 P C 0.378 177.807 177.300 0.216 0.000 1.266 290 P CA -0.412 62.897 63.100 0.348 0.000 0.807 290 P CB 0.714 32.655 31.700 0.402 0.000 1.094 291 G N -0.286 108.567 108.800 0.088 0.000 2.634 291 G HA2 0.505 4.467 3.960 0.004 0.000 0.255 291 G HA3 0.505 4.467 3.960 0.004 0.000 0.255 291 G C -0.804 173.725 174.900 -0.619 0.000 1.205 291 G CA -0.525 44.480 45.100 -0.157 0.000 0.884 291 G HN 0.559 nan 8.290 nan 0.000 0.549 292 F N -2.956 116.605 119.950 -0.648 0.000 2.631 292 F HA 0.694 5.224 4.527 0.004 0.000 0.308 292 F C 0.635 176.303 175.800 -0.220 0.000 1.097 292 F CA -0.894 56.751 58.000 -0.591 0.000 0.952 292 F CB 1.434 40.297 39.000 -0.229 0.000 1.307 292 F HN 0.582 nan 8.300 nan 0.000 0.450 293 A N 1.400 124.285 122.820 0.109 0.000 1.935 293 A HA 0.198 4.520 4.320 0.004 0.000 0.214 293 A C 0.675 178.355 177.584 0.161 0.000 1.178 293 A CA 0.410 52.563 52.037 0.193 0.000 0.640 293 A CB -0.292 18.874 19.000 0.276 0.000 0.825 293 A HN 0.753 nan 8.150 nan 0.000 0.447 294 L N 1.372 122.747 121.223 0.253 0.000 2.312 294 L HA 0.267 4.609 4.340 0.004 0.000 0.287 294 L C -0.462 176.592 176.870 0.307 0.000 1.091 294 L CA -0.219 54.749 54.840 0.214 0.000 0.846 294 L CB 0.260 42.410 42.059 0.152 0.000 1.219 294 L HN 0.248 nan 8.230 nan 0.000 0.439 295 K N 0.000 120.515 120.400 0.192 0.000 2.780 295 K HA 0.000 4.322 4.320 0.004 0.000 0.191 295 K CA 0.000 56.411 56.287 0.206 0.000 0.838 295 K CB 0.000 32.539 32.500 0.066 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543