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 1kxg_1_D DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.093 176.094 -0.002 0.000 1.182 142 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 142 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 143 T N 3.057 117.612 114.554 0.003 0.000 2.864 143 T HA 0.613 4.963 4.350 -0.000 0.000 0.299 143 T C -1.451 173.257 174.700 0.014 0.000 1.166 143 T CA -0.381 61.725 62.100 0.009 0.000 1.007 143 T CB 2.520 71.398 68.868 0.017 0.000 1.219 143 T HN 0.948 nan 8.240 nan 0.000 0.506 144 Q N 2.679 122.495 119.800 0.026 0.000 2.394 144 Q HA 0.338 4.678 4.340 -0.000 0.000 0.259 144 Q C -1.109 174.937 176.000 0.077 0.000 1.021 144 Q CA -0.937 54.888 55.803 0.037 0.000 0.805 144 Q CB 1.087 29.848 28.738 0.038 0.000 1.226 144 Q HN 0.546 nan 8.270 nan 0.000 0.476 145 D N 2.038 122.485 120.400 0.079 0.000 2.399 145 D HA 0.187 4.827 4.640 -0.000 0.000 0.241 145 D C -0.150 176.245 176.300 0.158 0.000 1.133 145 D CA 0.154 54.224 54.000 0.116 0.000 0.890 145 D CB 0.667 41.532 40.800 0.108 0.000 1.201 145 D HN 0.585 nan 8.370 nan 0.000 0.432 146 C N 0.692 120.099 119.300 0.178 0.000 3.311 146 C HA 0.838 5.298 4.460 -0.000 0.000 0.325 146 C C -1.046 173.926 174.990 -0.031 0.000 1.352 146 C CA -1.131 57.983 59.018 0.159 0.000 1.308 146 C CB 0.347 28.263 27.740 0.294 0.000 1.619 146 C HN 0.661 nan 8.230 nan 0.000 0.469 147 L N 1.120 122.182 121.223 -0.268 0.000 2.482 147 L HA 0.725 5.065 4.340 -0.000 0.000 0.263 147 L C -1.122 175.323 176.870 -0.708 0.000 0.957 147 L CA -0.009 54.484 54.840 -0.579 0.000 0.836 147 L CB 1.979 43.822 42.059 -0.361 0.000 1.324 147 L HN 1.031 nan 8.230 nan 0.000 0.406 148 Q N 4.074 123.312 119.800 -0.937 0.000 2.347 148 Q HA 0.695 5.035 4.340 -0.000 0.000 0.271 148 Q C -2.123 173.633 176.000 -0.406 0.000 1.064 148 Q CA -0.715 54.735 55.803 -0.588 0.000 0.800 148 Q CB 2.323 30.837 28.738 -0.373 0.000 1.304 148 Q HN 0.721 nan 8.270 nan 0.000 0.438 149 L N 4.904 125.901 121.223 -0.377 0.000 2.362 149 L HA 0.674 5.014 4.340 -0.000 0.000 0.271 149 L C -0.388 176.443 176.870 -0.066 0.000 1.002 149 L CA -0.975 53.698 54.840 -0.279 0.000 0.818 149 L CB 1.835 43.519 42.059 -0.625 0.000 1.298 149 L HN 0.654 nan 8.230 nan 0.000 0.420 150 I N -0.484 120.227 120.570 0.235 0.000 2.785 150 I HA 0.833 5.003 4.170 -0.000 0.000 0.302 150 I C 0.173 176.660 176.117 0.617 0.000 1.069 150 I CA -1.007 60.553 61.300 0.433 0.000 1.045 150 I CB 1.996 40.168 38.000 0.286 0.000 1.236 150 I HN 0.621 nan 8.210 nan 0.000 0.429 151 A N 2.497 125.648 122.820 0.552 0.000 2.531 151 A HA 0.080 4.400 4.320 -0.000 0.000 0.236 151 A C -0.256 177.417 177.584 0.147 0.000 1.062 151 A CA 0.264 52.435 52.037 0.223 0.000 0.760 151 A CB -0.055 18.979 19.000 0.056 0.000 0.995 151 A HN 0.801 nan 8.150 nan 0.000 0.501 152 D N 1.426 121.859 120.400 0.054 0.000 2.412 152 D HA 0.284 4.924 4.640 -0.000 0.000 0.224 152 D C 1.315 177.619 176.300 0.007 0.000 1.093 152 D CA 0.388 54.417 54.000 0.048 0.000 0.850 152 D CB 0.809 41.635 40.800 0.044 0.000 1.046 152 D HN 0.432 nan 8.370 nan 0.000 0.507 153 S N 2.590 118.302 115.700 0.021 0.000 2.481 153 S HA -0.097 4.372 4.470 -0.000 0.000 0.231 153 S C 1.206 175.808 174.600 0.002 0.000 0.996 153 S CA 0.515 58.719 58.200 0.006 0.000 0.942 153 S CB -0.125 63.086 63.200 0.018 0.000 0.768 153 S HN 0.551 nan 8.310 nan 0.000 0.520 154 E N 1.193 121.399 120.200 0.009 0.000 2.502 154 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 154 E C 0.590 177.189 176.600 -0.001 0.000 1.062 154 E CA 0.573 56.977 56.400 0.007 0.000 0.867 154 E CB 0.280 29.989 29.700 0.015 0.000 0.888 154 E HN 0.590 nan 8.360 nan 0.000 0.510 155 T N 0.146 114.693 114.554 -0.011 0.000 2.909 155 T HA 0.402 4.751 4.350 -0.000 0.000 0.299 155 T C -2.857 171.822 174.700 -0.034 0.000 1.073 155 T CA -2.541 59.547 62.100 -0.019 0.000 0.999 155 T CB 1.781 70.638 68.868 -0.017 0.000 1.098 155 T HN -0.298 nan 8.240 nan 0.000 0.477 156 P HA 0.248 nan 4.420 nan 0.000 0.272 156 P C -0.069 177.200 177.300 -0.052 0.000 1.230 156 P CA -0.284 62.794 63.100 -0.037 0.000 0.788 156 P CB 0.225 31.911 31.700 -0.023 0.000 0.949 157 T N -0.922 113.597 114.554 -0.058 0.000 2.856 157 T HA 0.320 4.670 4.350 -0.000 0.000 0.306 157 T C 0.334 175.018 174.700 -0.025 0.000 1.062 157 T CA -0.401 61.657 62.100 -0.069 0.000 1.083 157 T CB -0.086 68.738 68.868 -0.073 0.000 0.984 157 T HN 0.139 nan 8.240 nan 0.000 0.542 158 I N 2.265 122.839 120.570 0.006 0.000 2.331 158 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 158 I C 0.302 176.506 176.117 0.145 0.000 0.998 158 I CA -0.831 60.506 61.300 0.062 0.000 1.267 158 I CB 1.321 39.359 38.000 0.063 0.000 1.386 158 I HN 0.484 nan 8.210 nan 0.000 0.476 159 Q N 6.783 126.648 119.800 0.108 0.000 2.325 159 Q HA 0.489 4.829 4.340 -0.000 0.000 0.262 159 Q C -0.794 175.297 176.000 0.152 0.000 0.968 159 Q CA -0.488 55.393 55.803 0.130 0.000 0.877 159 Q CB 2.383 31.160 28.738 0.065 0.000 1.253 159 Q HN 0.502 nan 8.270 nan 0.000 0.448 160 K N -0.058 120.489 120.400 0.246 0.000 2.589 160 K HA 0.397 4.717 4.320 -0.000 0.000 0.253 160 K C -0.042 176.685 176.600 0.212 0.000 0.974 160 K CA 0.035 56.432 56.287 0.183 0.000 0.835 160 K CB 1.098 33.654 32.500 0.093 0.000 1.272 160 K HN 0.679 nan 8.250 nan 0.000 0.444 161 G N 2.747 111.612 108.800 0.108 0.000 2.305 161 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.287 161 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.287 161 G C 0.273 175.283 174.900 0.184 0.000 1.036 161 G CA 1.177 46.327 45.100 0.083 0.000 0.887 161 G HN 1.335 nan 8.290 nan 0.000 0.505 162 S N -3.609 112.204 115.700 0.188 0.000 3.228 162 S HA -0.235 4.235 4.470 -0.000 0.000 0.282 162 S C 0.365 175.119 174.600 0.257 0.000 1.286 162 S CA 1.739 60.053 58.200 0.188 0.000 1.066 162 S CB -1.416 61.882 63.200 0.163 0.000 1.277 162 S HN 1.503 nan 8.310 nan 0.000 0.661 163 Y N 0.852 121.139 120.300 -0.021 0.000 2.509 163 Y HA 0.622 5.172 4.550 -0.000 0.000 0.341 163 Y C 0.734 176.510 175.900 -0.207 0.000 1.038 163 Y CA -0.808 57.191 58.100 -0.169 0.000 1.089 163 Y CB 1.804 40.100 38.460 -0.272 0.000 1.241 163 Y HN 0.097 nan 8.280 nan 0.000 0.468 164 T N 3.713 118.129 114.554 -0.230 0.000 2.771 164 T HA 0.544 4.894 4.350 -0.000 0.000 0.281 164 T C -1.158 173.295 174.700 -0.411 0.000 0.982 164 T CA -0.419 61.571 62.100 -0.183 0.000 0.978 164 T CB -0.030 68.758 68.868 -0.133 0.000 0.930 164 T HN 0.211 nan 8.240 nan 0.000 0.447 165 F N 1.701 121.618 119.950 -0.056 0.000 2.482 165 F HA 0.477 5.004 4.527 -0.000 0.000 0.331 165 F C 0.225 175.864 175.800 -0.269 0.000 1.115 165 F CA -1.120 56.807 58.000 -0.122 0.000 0.955 165 F CB 1.331 40.284 39.000 -0.078 0.000 1.136 165 F HN 0.188 nan 8.300 nan 0.000 0.452 166 V N 4.787 124.509 119.914 -0.320 0.000 2.572 166 V HA 0.160 4.280 4.120 -0.000 0.000 0.291 166 V C -2.158 173.415 176.094 -0.869 0.000 1.039 166 V CA -1.550 60.342 62.300 -0.680 0.000 1.055 166 V CB 0.674 31.805 31.823 -1.153 0.000 0.969 166 V HN 0.491 nan 8.190 nan 0.000 0.482 167 P HA 0.140 nan 4.420 nan 0.000 0.276 167 P C -0.949 176.160 177.300 -0.319 0.000 1.264 167 P CA 0.025 62.930 63.100 -0.325 0.000 0.769 167 P CB 0.275 31.876 31.700 -0.165 0.000 0.840 168 W N 4.289 125.618 121.300 0.047 0.000 2.449 168 W HA 0.520 5.180 4.660 -0.000 0.000 0.331 168 W C -0.266 176.276 176.519 0.038 0.000 1.119 168 W CA -0.926 56.451 57.345 0.054 0.000 1.240 168 W CB 0.959 30.464 29.460 0.075 0.000 1.251 168 W HN 0.166 nan 8.180 nan 0.000 0.576 169 L N 3.961 125.398 121.223 0.357 0.000 2.365 169 L HA 0.551 4.890 4.340 -0.000 0.000 0.273 169 L C -1.045 175.921 176.870 0.159 0.000 1.000 169 L CA -1.209 53.750 54.840 0.199 0.000 0.819 169 L CB 1.106 43.261 42.059 0.161 0.000 1.284 169 L HN 0.367 nan 8.230 nan 0.000 0.418 170 L N 3.368 124.646 121.223 0.091 0.000 2.477 170 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 170 L C 1.244 178.142 176.870 0.047 0.000 1.157 170 L CA 1.077 55.934 54.840 0.029 0.000 0.889 170 L CB 0.980 43.045 42.059 0.011 0.000 1.158 170 L HN 0.948 nan 8.230 nan 0.000 0.473 171 S N 5.208 120.918 115.700 0.018 0.000 2.356 171 S HA 0.218 4.688 4.470 -0.000 0.000 0.219 171 S C 0.088 174.814 174.600 0.211 0.000 1.036 171 S CA 0.669 58.934 58.200 0.108 0.000 0.965 171 S CB -0.049 63.219 63.200 0.114 0.000 0.864 171 S HN 0.675 nan 8.310 nan 0.000 0.471 172 F N -0.305 119.645 119.950 0.001 0.000 2.769 172 F HA 0.659 5.186 4.527 -0.000 0.000 0.313 172 F C -1.356 174.439 175.800 -0.008 0.000 1.146 172 F CA -1.242 56.759 58.000 0.001 0.000 0.934 172 F CB 1.037 40.040 39.000 0.006 0.000 1.283 172 F HN -0.020 nan 8.300 nan 0.000 0.443 173 K N 3.018 123.503 120.400 0.142 0.000 2.507 173 K HA 0.580 4.899 4.320 -0.000 0.000 0.252 173 K C -1.702 175.034 176.600 0.226 0.000 0.943 173 K CA -0.790 55.519 56.287 0.036 0.000 0.808 173 K CB 1.900 34.398 32.500 -0.003 0.000 1.142 173 K HN 0.979 nan 8.250 nan 0.000 0.426 174 R N 3.333 123.980 120.500 0.246 0.000 2.439 174 R HA 0.483 4.823 4.340 -0.000 0.000 0.310 174 R C -0.393 175.988 176.300 0.135 0.000 0.955 174 R CA 0.437 56.673 56.100 0.227 0.000 0.853 174 R CB 1.397 31.886 30.300 0.316 0.000 1.171 174 R HN 0.956 nan 8.270 nan 0.000 0.449 175 G N 1.641 110.498 108.800 0.094 0.000 2.615 175 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 175 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 175 G C 0.101 175.037 174.900 0.059 0.000 1.339 175 G CA 0.028 45.171 45.100 0.071 0.000 0.884 175 G HN 0.764 nan 8.290 nan 0.000 0.559 176 S N -1.652 114.081 115.700 0.056 0.000 2.632 176 S HA 0.577 5.047 4.470 -0.000 0.000 0.237 176 S C 2.124 176.758 174.600 0.056 0.000 1.037 176 S CA 1.155 59.383 58.200 0.046 0.000 1.009 176 S CB 0.777 64.000 63.200 0.039 0.000 0.974 176 S HN 2.178 nan 8.310 nan 0.000 0.544 177 A N 1.388 124.259 122.820 0.086 0.000 2.067 177 A HA 0.420 4.739 4.320 -0.000 0.000 0.219 177 A C 0.680 178.333 177.584 0.116 0.000 1.158 177 A CA 0.700 52.817 52.037 0.133 0.000 0.661 177 A CB -0.350 18.769 19.000 0.199 0.000 0.801 177 A HN 0.578 nan 8.150 nan 0.000 0.452 178 L N -0.858 120.400 121.223 0.060 0.000 2.401 178 L HA 0.555 4.895 4.340 -0.000 0.000 0.266 178 L C -0.666 176.171 176.870 -0.055 0.000 0.991 178 L CA -0.547 54.279 54.840 -0.023 0.000 0.818 178 L CB 2.311 44.345 42.059 -0.042 0.000 1.321 178 L HN 0.209 nan 8.230 nan 0.000 0.413 179 E N 0.729 120.877 120.200 -0.087 0.000 2.446 179 E HA 0.356 4.706 4.350 -0.000 0.000 0.276 179 E C -1.569 174.968 176.600 -0.105 0.000 0.969 179 E CA -0.908 55.444 56.400 -0.079 0.000 0.800 179 E CB 3.058 32.729 29.700 -0.048 0.000 1.341 179 E HN 0.505 nan 8.360 nan 0.000 0.460 180 E N 1.808 121.958 120.200 -0.085 0.000 2.191 180 E HA 0.301 4.651 4.350 -0.000 0.000 0.278 180 E C -1.219 175.356 176.600 -0.041 0.000 0.972 180 E CA -0.515 55.839 56.400 -0.076 0.000 0.804 180 E CB 1.117 30.782 29.700 -0.059 0.000 1.110 180 E HN 0.308 nan 8.360 nan 0.000 0.394 181 K N 4.144 124.525 120.400 -0.031 0.000 2.615 181 K HA 0.104 4.424 4.320 -0.000 0.000 0.249 181 K C -1.145 175.449 176.600 -0.010 0.000 0.977 181 K CA -0.349 55.925 56.287 -0.022 0.000 0.833 181 K CB 0.922 33.401 32.500 -0.036 0.000 1.208 181 K HN 0.705 nan 8.250 nan 0.000 0.443 182 E N 3.340 123.537 120.200 -0.005 0.000 2.228 182 E HA -0.377 3.973 4.350 -0.000 0.000 0.213 182 E C -0.378 176.230 176.600 0.014 0.000 1.282 182 E CA 0.882 57.276 56.400 -0.010 0.000 0.707 182 E CB -1.365 28.312 29.700 -0.039 0.000 1.150 182 E HN 0.981 nan 8.360 nan 0.000 0.362 183 N N -0.695 118.051 118.700 0.076 0.000 2.800 183 N HA -0.223 4.516 4.740 -0.000 0.000 0.250 183 N C -0.630 175.040 175.510 0.265 0.000 1.078 183 N CA 1.673 54.841 53.050 0.198 0.000 0.804 183 N CB -0.119 38.441 38.487 0.121 0.000 1.135 183 N HN 0.350 nan 8.380 nan 0.000 0.565 184 K N 0.155 120.633 120.400 0.130 0.000 2.395 184 K HA 0.593 4.913 4.320 -0.000 0.000 0.245 184 K C -0.370 176.226 176.600 -0.006 0.000 1.017 184 K CA -0.718 55.636 56.287 0.113 0.000 0.852 184 K CB 1.561 34.092 32.500 0.052 0.000 1.311 184 K HN 0.014 nan 8.250 nan 0.000 0.452 185 I N 2.509 123.038 120.570 -0.068 0.000 2.321 185 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 185 I C -0.825 175.193 176.117 -0.164 0.000 0.998 185 I CA -0.896 60.282 61.300 -0.203 0.000 1.227 185 I CB 1.055 38.811 38.000 -0.407 0.000 1.368 185 I HN 0.253 nan 8.210 nan 0.000 0.466 186 L N 8.486 129.621 121.223 -0.146 0.000 2.289 186 L HA 0.458 4.798 4.340 -0.000 0.000 0.285 186 L C -0.443 176.336 176.870 -0.152 0.000 1.049 186 L CA -0.246 54.518 54.840 -0.127 0.000 0.804 186 L CB 1.545 43.553 42.059 -0.086 0.000 1.195 186 L HN 0.277 nan 8.230 nan 0.000 0.428 187 V N 6.498 126.309 119.914 -0.173 0.000 2.461 187 V HA 0.322 4.442 4.120 -0.000 0.000 0.275 187 V C 0.861 176.916 176.094 -0.066 0.000 1.047 187 V CA -0.396 61.791 62.300 -0.188 0.000 0.955 187 V CB 0.880 32.533 31.823 -0.284 0.000 0.988 187 V HN 0.799 nan 8.190 nan 0.000 0.471 188 K N 3.050 123.448 120.400 -0.003 0.000 2.355 188 K HA 0.331 4.651 4.320 -0.000 0.000 0.198 188 K C -0.014 176.630 176.600 0.073 0.000 1.039 188 K CA 0.120 56.424 56.287 0.029 0.000 1.075 188 K CB 1.127 33.642 32.500 0.026 0.000 0.870 188 K HN 0.675 nan 8.250 nan 0.000 0.540 189 E N 0.882 121.163 120.200 0.136 0.000 2.278 189 E HA 0.180 4.530 4.350 -0.000 0.000 0.272 189 E C -1.301 175.450 176.600 0.251 0.000 0.890 189 E CA -0.338 56.162 56.400 0.166 0.000 0.770 189 E CB 2.104 31.899 29.700 0.158 0.000 1.212 189 E HN -0.154 nan 8.360 nan 0.000 0.415 190 T N 1.573 116.232 114.554 0.175 0.000 2.930 190 T HA 0.525 4.875 4.350 -0.000 0.000 0.306 190 T C 0.294 175.109 174.700 0.190 0.000 1.045 190 T CA 0.358 62.569 62.100 0.186 0.000 1.134 190 T CB 0.896 69.829 68.868 0.107 0.000 0.961 190 T HN 0.715 nan 8.240 nan 0.000 0.545 191 G N 1.427 110.364 108.800 0.229 0.000 2.336 191 G HA2 0.343 4.303 3.960 -0.000 0.000 0.286 191 G HA3 0.343 4.303 3.960 -0.000 0.000 0.286 191 G C -2.133 172.774 174.900 0.012 0.000 1.269 191 G CA -0.973 44.176 45.100 0.082 0.000 0.873 191 G HN 0.554 nan 8.290 nan 0.000 0.494 192 Y N -0.241 119.956 120.300 -0.172 0.000 2.330 192 Y HA 0.707 5.257 4.550 -0.000 0.000 0.336 192 Y C -0.368 175.385 175.900 -0.245 0.000 1.036 192 Y CA -0.274 57.801 58.100 -0.042 0.000 1.125 192 Y CB 1.608 40.061 38.460 -0.011 0.000 1.194 192 Y HN 0.332 nan 8.280 nan 0.000 0.469 193 F N 3.154 123.241 119.950 0.228 0.000 2.540 193 F HA 0.344 4.871 4.527 -0.000 0.000 0.317 193 F C -0.744 175.218 175.800 0.270 0.000 1.104 193 F CA -1.285 56.839 58.000 0.207 0.000 0.913 193 F CB 1.264 40.330 39.000 0.110 0.000 1.170 193 F HN 0.289 nan 8.300 nan 0.000 0.450 194 F N 4.808 124.938 119.950 0.301 0.000 2.411 194 F HA 0.710 5.237 4.527 -0.000 0.000 0.355 194 F C -0.839 175.122 175.800 0.270 0.000 1.117 194 F CA -1.052 57.095 58.000 0.244 0.000 1.139 194 F CB 0.287 39.404 39.000 0.194 0.000 1.120 194 F HN 0.274 nan 8.300 nan 0.000 0.493 195 I N 7.690 128.016 120.570 -0.407 0.000 2.509 195 I HA 0.385 4.554 4.170 -0.000 0.000 0.293 195 I C -1.303 174.498 176.117 -0.528 0.000 1.020 195 I CA -1.031 60.062 61.300 -0.345 0.000 1.088 195 I CB 1.885 39.870 38.000 -0.026 0.000 1.267 195 I HN 0.618 nan 8.210 nan 0.000 0.430 196 Y N 2.857 122.915 120.300 -0.402 0.000 2.562 196 Y HA 0.945 5.495 4.550 -0.000 0.000 0.345 196 Y C -0.499 175.364 175.900 -0.063 0.000 1.045 196 Y CA -1.241 56.647 58.100 -0.353 0.000 1.028 196 Y CB 1.929 40.236 38.460 -0.255 0.000 1.297 196 Y HN 0.597 nan 8.280 nan 0.000 0.463 197 G N 1.700 110.422 108.800 -0.129 0.000 2.766 197 G HA2 0.493 4.453 3.960 -0.000 0.000 0.297 197 G HA3 0.493 4.453 3.960 -0.000 0.000 0.297 197 G C -2.564 172.171 174.900 -0.275 0.000 1.431 197 G CA -0.914 44.117 45.100 -0.115 0.000 1.042 197 G HN 0.862 nan 8.290 nan 0.000 0.542 198 Q N 0.598 120.105 119.800 -0.487 0.000 2.389 198 Q HA 0.751 5.091 4.340 -0.000 0.000 0.277 198 Q C -1.768 173.939 176.000 -0.488 0.000 1.082 198 Q CA -0.745 54.798 55.803 -0.432 0.000 0.810 198 Q CB 3.058 31.459 28.738 -0.561 0.000 1.374 198 Q HN 0.497 nan 8.270 nan 0.000 0.422 199 V N 3.011 122.725 119.914 -0.333 0.000 2.888 199 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 199 V C -1.336 174.503 176.094 -0.424 0.000 1.114 199 V CA -0.879 61.145 62.300 -0.459 0.000 0.940 199 V CB 1.925 33.324 31.823 -0.707 0.000 1.021 199 V HN 0.755 nan 8.190 nan 0.000 0.426 200 L N 4.743 125.719 121.223 -0.413 0.000 2.280 200 L HA 0.609 4.949 4.340 -0.000 0.000 0.287 200 L C -1.123 175.522 176.870 -0.375 0.000 1.023 200 L CA -0.009 54.680 54.840 -0.252 0.000 0.819 200 L CB 0.563 42.563 42.059 -0.098 0.000 1.212 200 L HN 0.551 nan 8.230 nan 0.000 0.420 201 Y N 2.460 122.765 120.300 0.008 0.000 2.308 201 Y HA 0.433 4.983 4.550 -0.000 0.000 0.329 201 Y C 1.320 177.222 175.900 0.003 0.000 1.111 201 Y CA -0.040 58.060 58.100 -0.001 0.000 1.179 201 Y CB 1.578 40.040 38.460 0.005 0.000 1.201 201 Y HN 0.677 nan 8.280 nan 0.000 0.483 202 T N -2.391 112.237 114.554 0.124 0.000 3.252 202 T HA 0.222 4.572 4.350 -0.000 0.000 0.286 202 T C -0.740 174.000 174.700 0.067 0.000 1.013 202 T CA -0.630 61.515 62.100 0.074 0.000 0.914 202 T CB -0.515 68.372 68.868 0.032 0.000 1.131 202 T HN 0.537 nan 8.240 nan 0.000 0.529 203 D N 0.515 120.966 120.400 0.085 0.000 2.419 203 D HA 0.477 5.116 4.640 -0.000 0.000 0.234 203 D C -0.377 175.953 176.300 0.048 0.000 1.014 203 D CA -0.922 53.111 54.000 0.054 0.000 0.919 203 D CB 1.653 42.480 40.800 0.045 0.000 1.366 203 D HN 0.225 nan 8.370 nan 0.000 0.490 204 K N -0.789 119.633 120.400 0.037 0.000 2.127 204 K HA 0.354 4.674 4.320 -0.000 0.000 0.240 204 K C 0.926 177.552 176.600 0.043 0.000 1.024 204 K CA -0.236 56.071 56.287 0.033 0.000 0.918 204 K CB 0.275 32.789 32.500 0.023 0.000 1.108 204 K HN 0.700 nan 8.250 nan 0.000 0.485 205 T N -2.417 112.152 114.554 0.025 0.000 9.072 205 T HA -0.328 4.021 4.350 -0.000 0.000 0.416 205 T C 0.001 174.711 174.700 0.018 0.000 1.465 205 T CA 1.845 63.946 62.100 0.001 0.000 2.470 205 T CB -1.098 67.764 68.868 -0.009 0.000 2.981 205 T HN 0.589 nan 8.240 nan 0.000 1.257 206 Y N 1.020 121.295 120.300 -0.041 0.000 2.545 206 Y HA 0.679 5.229 4.550 -0.000 0.000 0.348 206 Y C 0.257 176.107 175.900 -0.083 0.000 1.002 206 Y CA -1.681 56.386 58.100 -0.056 0.000 1.039 206 Y CB 1.685 40.111 38.460 -0.057 0.000 1.271 206 Y HN 0.502 nan 8.280 nan 0.000 0.467 207 A N 5.409 128.563 122.820 0.557 0.000 2.603 207 A HA 0.306 4.626 4.320 -0.000 0.000 0.235 207 A C -0.415 177.086 177.584 -0.139 0.000 1.035 207 A CA 0.499 52.608 52.037 0.120 0.000 0.755 207 A CB -0.383 18.696 19.000 0.132 0.000 0.954 207 A HN 0.578 nan 8.150 nan 0.000 0.511 208 M N 1.376 120.808 119.600 -0.279 0.000 2.591 208 M HA 0.734 5.214 4.480 -0.000 0.000 0.306 208 M C 0.297 176.137 176.300 -0.767 0.000 1.190 208 M CA -0.036 54.916 55.300 -0.579 0.000 0.889 208 M CB 1.812 33.955 32.600 -0.761 0.000 1.728 208 M HN 1.137 nan 8.290 nan 0.000 0.458 209 G N 0.799 109.127 108.800 -0.786 0.000 2.441 209 G HA2 0.608 4.568 3.960 -0.000 0.000 0.294 209 G HA3 0.608 4.568 3.960 -0.000 0.000 0.294 209 G C -1.860 172.982 174.900 -0.097 0.000 1.393 209 G CA -0.669 44.163 45.100 -0.447 0.000 0.796 209 G HN 0.970 nan 8.290 nan 0.000 0.494 210 H N -1.562 117.498 119.070 -0.017 0.000 2.946 210 H HA 0.769 5.324 4.556 -0.000 0.000 0.365 210 H C -1.588 173.720 175.328 -0.034 0.000 1.197 210 H CA -1.032 55.009 56.048 -0.013 0.000 1.131 210 H CB 1.771 31.559 29.762 0.044 0.000 1.849 210 H HN 0.500 nan 8.280 nan 0.000 0.555 211 L N 1.929 123.202 121.223 0.083 0.000 2.365 211 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 211 L C -0.238 176.683 176.870 0.085 0.000 1.000 211 L CA -0.855 54.014 54.840 0.048 0.000 0.819 211 L CB 2.250 44.337 42.059 0.047 0.000 1.284 211 L HN 0.449 nan 8.230 nan 0.000 0.418 212 I N 2.896 123.524 120.570 0.096 0.000 2.307 212 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 212 I C -0.281 175.885 176.117 0.081 0.000 1.021 212 I CA -0.209 61.149 61.300 0.096 0.000 1.224 212 I CB 1.239 39.374 38.000 0.225 0.000 1.376 212 I HN 0.641 nan 8.210 nan 0.000 0.470 213 Q N 5.865 125.712 119.800 0.078 0.000 2.301 213 Q HA 0.566 4.906 4.340 -0.000 0.000 0.267 213 Q C -0.536 175.492 176.000 0.047 0.000 1.035 213 Q CA -0.983 54.850 55.803 0.050 0.000 0.856 213 Q CB 2.916 31.691 28.738 0.062 0.000 1.337 213 Q HN 0.477 nan 8.270 nan 0.000 0.450 214 R N 1.579 122.080 120.500 0.002 0.000 2.387 214 R HA 0.292 4.632 4.340 -0.000 0.000 0.314 214 R C -1.117 175.170 176.300 -0.020 0.000 0.958 214 R CA -0.492 55.599 56.100 -0.015 0.000 0.846 214 R CB 0.995 31.271 30.300 -0.040 0.000 1.147 214 R HN 0.464 nan 8.270 nan 0.000 0.447 215 K N 4.738 125.122 120.400 -0.027 0.000 2.347 215 K HA 0.198 4.518 4.320 -0.000 0.000 0.262 215 K C -0.752 175.818 176.600 -0.051 0.000 1.052 215 K CA -0.488 55.776 56.287 -0.038 0.000 0.946 215 K CB 0.765 33.240 32.500 -0.043 0.000 1.220 215 K HN 0.475 nan 8.250 nan 0.000 0.450 216 K N 2.609 122.984 120.400 -0.042 0.000 2.401 216 K HA -0.015 4.304 4.320 -0.000 0.000 0.278 216 K C 0.881 177.436 176.600 -0.075 0.000 1.018 216 K CA -0.316 55.949 56.287 -0.036 0.000 0.981 216 K CB 1.537 34.038 32.500 0.002 0.000 0.933 216 K HN 0.325 nan 8.250 nan 0.000 0.477 217 V N 3.539 123.389 119.914 -0.107 0.000 2.719 217 V HA -0.083 4.037 4.120 -0.000 0.000 0.252 217 V C 0.033 175.876 176.094 -0.417 0.000 1.065 217 V CA 1.396 63.543 62.300 -0.256 0.000 1.086 217 V CB -0.147 31.503 31.823 -0.288 0.000 0.700 217 V HN 0.629 nan 8.190 nan 0.000 0.467 218 H N -1.003 118.064 119.070 -0.005 0.000 2.667 218 H HA 0.560 5.116 4.556 -0.000 0.000 0.353 218 H C -1.064 174.221 175.328 -0.072 0.000 1.072 218 H CA -0.454 55.551 56.048 -0.071 0.000 1.214 218 H CB 2.004 31.804 29.762 0.063 0.000 1.600 218 H HN 0.031 nan 8.280 nan 0.000 0.527 219 V N 5.072 124.902 119.914 -0.139 0.000 2.487 219 V HA 0.364 4.484 4.120 -0.000 0.000 0.298 219 V C -0.616 175.296 176.094 -0.303 0.000 1.028 219 V CA -0.584 61.662 62.300 -0.089 0.000 0.860 219 V CB 0.919 32.705 31.823 -0.061 0.000 0.991 219 V HN 0.442 nan 8.190 nan 0.000 0.427 220 F N 1.793 121.756 119.950 0.023 0.000 2.598 220 F HA 0.845 5.372 4.527 -0.000 0.000 0.327 220 F C 1.243 177.045 175.800 0.003 0.000 1.057 220 F CA 0.354 58.359 58.000 0.008 0.000 0.957 220 F CB 1.568 40.567 39.000 -0.001 0.000 1.278 220 F HN 0.773 nan 8.300 nan 0.000 0.484 221 G N 1.615 110.529 108.800 0.190 0.000 2.665 221 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.326 221 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.326 221 G C 0.433 175.370 174.900 0.062 0.000 1.231 221 G CA 0.761 45.923 45.100 0.104 0.000 0.992 221 G HN 0.897 nan 8.290 nan 0.000 0.549 222 D N 1.382 121.814 120.400 0.053 0.000 2.462 222 D HA 0.206 4.846 4.640 -0.000 0.000 0.221 222 D C 0.543 176.862 176.300 0.031 0.000 1.173 222 D CA 0.149 54.168 54.000 0.032 0.000 0.831 222 D CB -0.023 40.791 40.800 0.023 0.000 1.001 222 D HN 0.691 nan 8.370 nan 0.000 0.499 223 E N 0.662 120.891 120.200 0.048 0.000 2.422 223 E HA 0.230 4.579 4.350 -0.000 0.000 0.260 223 E C 0.053 176.664 176.600 0.019 0.000 1.108 223 E CA -0.038 56.387 56.400 0.042 0.000 0.943 223 E CB 1.353 31.099 29.700 0.076 0.000 0.961 223 E HN 0.230 nan 8.360 nan 0.000 0.443 224 L N 1.236 122.465 121.223 0.010 0.000 2.334 224 L HA 0.166 4.506 4.340 -0.000 0.000 0.275 224 L C 1.218 178.084 176.870 -0.008 0.000 1.036 224 L CA -0.427 54.411 54.840 -0.003 0.000 0.807 224 L CB 1.651 43.706 42.059 -0.007 0.000 1.231 224 L HN 0.534 nan 8.230 nan 0.000 0.438 225 S N 1.584 117.272 115.700 -0.019 0.000 2.371 225 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 225 S C 0.290 174.872 174.600 -0.029 0.000 1.029 225 S CA 0.742 58.925 58.200 -0.028 0.000 0.978 225 S CB -0.046 63.130 63.200 -0.041 0.000 0.833 225 S HN 0.377 nan 8.310 nan 0.000 0.466 226 L N 2.842 124.048 121.223 -0.028 0.000 2.319 226 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 226 L C -0.873 175.985 176.870 -0.019 0.000 1.005 226 L CA -0.635 54.191 54.840 -0.025 0.000 0.828 226 L CB 1.503 43.543 42.059 -0.031 0.000 1.227 226 L HN 0.053 nan 8.230 nan 0.000 0.415 227 V N 0.974 120.875 119.914 -0.022 0.000 2.656 227 V HA 0.644 4.764 4.120 -0.000 0.000 0.307 227 V C 0.027 176.096 176.094 -0.042 0.000 1.051 227 V CA -0.452 61.829 62.300 -0.031 0.000 0.893 227 V CB 1.586 33.385 31.823 -0.040 0.000 0.999 227 V HN 0.685 nan 8.190 nan 0.000 0.426 228 T N 5.523 120.050 114.554 -0.044 0.000 2.779 228 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 228 T C 1.125 175.735 174.700 -0.151 0.000 0.938 228 T CA 0.035 62.100 62.100 -0.058 0.000 1.119 228 T CB 0.874 69.724 68.868 -0.031 0.000 0.891 228 T HN 0.649 nan 8.240 nan 0.000 0.526 229 L N 2.462 123.545 121.223 -0.235 0.000 2.130 229 L HA 0.322 4.661 4.340 -0.000 0.000 0.200 229 L C -0.065 176.270 176.870 -0.892 0.000 1.075 229 L CA 0.946 55.423 54.840 -0.604 0.000 0.768 229 L CB 0.059 41.717 42.059 -0.668 0.000 0.933 229 L HN 0.520 nan 8.230 nan 0.000 0.451 230 F N -1.043 118.911 119.950 0.007 0.000 2.599 230 F HA 0.555 5.082 4.527 -0.000 0.000 0.311 230 F C -0.092 175.681 175.800 -0.045 0.000 1.076 230 F CA -0.948 57.045 58.000 -0.010 0.000 0.937 230 F CB 1.598 40.593 39.000 -0.009 0.000 1.282 230 F HN -0.165 nan 8.300 nan 0.000 0.460 231 R N 0.945 121.509 120.500 0.108 0.000 2.698 231 R HA 0.842 5.182 4.340 -0.000 0.000 0.275 231 R C -2.194 174.034 176.300 -0.120 0.000 1.001 231 R CA -0.503 55.569 56.100 -0.047 0.000 0.896 231 R CB 1.771 32.041 30.300 -0.050 0.000 1.218 231 R HN 0.861 nan 8.270 nan 0.000 0.462 232 c N 3.919 122.333 118.600 -0.311 0.000 2.634 232 c HA 0.823 5.393 4.570 -0.000 0.000 0.313 232 c C -0.672 173.277 174.090 -0.234 0.000 1.198 232 c CA -0.564 55.594 56.329 -0.285 0.000 1.605 232 c CB 0.941 43.166 42.510 -0.475 0.000 2.196 232 c HN 0.873 nan 8.230 nan 0.000 0.486 233 I N 4.205 124.699 120.570 -0.127 0.000 2.775 233 I HA 0.458 4.627 4.170 -0.000 0.000 0.295 233 I C -1.687 174.388 176.117 -0.070 0.000 1.287 233 I CA -0.100 61.122 61.300 -0.129 0.000 1.029 233 I CB 1.927 39.859 38.000 -0.113 0.000 1.282 233 I HN 0.581 nan 8.210 nan 0.000 0.426 234 Q N 5.421 125.164 119.800 -0.094 0.000 2.305 234 Q HA 0.429 4.769 4.340 -0.000 0.000 0.271 234 Q C -1.382 174.602 176.000 -0.028 0.000 1.046 234 Q CA -0.857 54.927 55.803 -0.033 0.000 0.798 234 Q CB 2.543 31.289 28.738 0.013 0.000 1.286 234 Q HN 0.582 nan 8.270 nan 0.000 0.435 235 N N 2.150 120.853 118.700 0.006 0.000 2.508 235 N HA 0.331 5.071 4.740 -0.000 0.000 0.264 235 N C -0.350 175.170 175.510 0.017 0.000 1.216 235 N CA 0.205 53.267 53.050 0.021 0.000 0.943 235 N CB 0.716 39.204 38.487 0.003 0.000 1.113 235 N HN 0.396 nan 8.380 nan 0.000 0.447 236 M N 2.245 121.859 119.600 0.023 0.000 2.456 236 M HA 0.449 4.929 4.480 -0.000 0.000 0.324 236 M C -2.184 174.122 176.300 0.010 0.000 1.124 236 M CA -2.089 53.226 55.300 0.025 0.000 0.959 236 M CB 1.510 34.132 32.600 0.036 0.000 1.692 236 M HN 0.251 nan 8.290 nan 0.000 0.444 237 P HA 0.266 nan 4.420 nan 0.000 0.277 237 P C -0.251 177.051 177.300 0.003 0.000 1.271 237 P CA -0.124 62.977 63.100 0.001 0.000 0.795 237 P CB 1.221 32.925 31.700 0.007 0.000 1.101 238 E N -1.123 119.074 120.200 -0.004 0.000 2.385 238 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 238 E C -0.023 176.579 176.600 0.005 0.000 1.013 238 E CA 0.760 57.159 56.400 -0.001 0.000 0.866 238 E CB 0.119 29.813 29.700 -0.009 0.000 0.832 238 E HN 0.435 nan 8.360 nan 0.000 0.500 239 T N 0.733 115.291 114.554 0.006 0.000 2.807 239 T HA 0.337 4.687 4.350 -0.000 0.000 0.279 239 T C -0.043 174.665 174.700 0.014 0.000 0.993 239 T CA -0.651 61.454 62.100 0.009 0.000 0.970 239 T CB 1.254 70.126 68.868 0.006 0.000 0.950 239 T HN 0.088 nan 8.240 nan 0.000 0.441 240 L N 1.727 122.959 121.223 0.015 0.000 3.879 240 L HA -0.127 4.213 4.340 -0.000 0.000 0.481 240 L C -2.161 174.724 176.870 0.026 0.000 1.232 240 L CA -0.647 54.205 54.840 0.019 0.000 0.736 240 L CB -1.524 40.545 42.059 0.017 0.000 1.511 240 L HN 0.484 nan 8.230 nan 0.000 0.830 241 P HA 0.089 nan 4.420 nan 0.000 0.264 241 P C -0.047 177.284 177.300 0.052 0.000 1.193 241 P CA 0.444 63.570 63.100 0.043 0.000 0.763 241 P CB 0.464 32.193 31.700 0.049 0.000 0.810 242 N N 2.424 121.160 118.700 0.061 0.000 3.111 242 N HA 0.099 4.838 4.740 -0.000 0.000 0.200 242 N C -1.493 174.064 175.510 0.077 0.000 1.464 242 N CA -0.354 52.734 53.050 0.064 0.000 0.758 242 N CB 0.092 38.606 38.487 0.046 0.000 1.548 242 N HN 0.298 nan 8.380 nan 0.000 0.595 243 N N 1.198 119.967 118.700 0.114 0.000 2.354 243 N HA 0.241 4.981 4.740 -0.000 0.000 0.287 243 N C -0.529 175.085 175.510 0.173 0.000 1.016 243 N CA -0.272 52.856 53.050 0.130 0.000 0.871 243 N CB 1.976 40.541 38.487 0.131 0.000 1.299 243 N HN 0.369 nan 8.380 nan 0.000 0.482 244 S N 0.270 116.051 115.700 0.135 0.000 2.610 244 S HA 0.501 4.971 4.470 -0.000 0.000 0.273 244 S C -0.044 174.675 174.600 0.200 0.000 1.274 244 S CA -0.609 57.671 58.200 0.133 0.000 1.023 244 S CB 1.315 64.574 63.200 0.099 0.000 0.962 244 S HN 0.554 nan 8.310 nan 0.000 0.523 245 c N 3.314 122.068 118.600 0.256 0.000 2.397 245 c HA 0.695 5.265 4.570 -0.000 0.000 0.325 245 c C -1.280 173.013 174.090 0.339 0.000 1.201 245 c CA -0.582 55.927 56.329 0.301 0.000 1.377 245 c CB -0.109 42.635 42.510 0.389 0.000 2.038 245 c HN 0.930 nan 8.230 nan 0.000 0.457 246 Y N 3.842 124.228 120.300 0.143 0.000 2.446 246 Y HA 0.746 5.296 4.550 -0.000 0.000 0.345 246 Y C -0.164 175.802 175.900 0.110 0.000 0.984 246 Y CA -0.046 58.134 58.100 0.135 0.000 1.058 246 Y CB 1.766 40.296 38.460 0.117 0.000 1.220 246 Y HN 0.643 nan 8.280 nan 0.000 0.455 247 S N 3.483 118.966 115.700 -0.361 0.000 2.537 247 S HA 0.940 5.409 4.470 -0.000 0.000 0.270 247 S C -1.758 172.546 174.600 -0.494 0.000 1.142 247 S CA 0.060 58.130 58.200 -0.218 0.000 0.870 247 S CB 1.092 64.237 63.200 -0.092 0.000 1.112 247 S HN 1.323 nan 8.310 nan 0.000 0.466 248 A N 1.523 124.132 122.820 -0.352 0.000 2.608 248 A HA 0.987 5.307 4.320 -0.000 0.000 0.292 248 A C -0.140 177.009 177.584 -0.726 0.000 1.066 248 A CA -0.118 51.604 52.037 -0.526 0.000 0.676 248 A CB 0.945 19.827 19.000 -0.197 0.000 1.277 248 A HN 1.806 nan 8.150 nan 0.000 0.413 249 G N -0.743 107.461 108.800 -0.993 0.000 2.430 249 G HA2 0.555 4.514 3.960 -0.000 0.000 0.300 249 G HA3 0.555 4.514 3.960 -0.000 0.000 0.300 249 G C -1.649 173.214 174.900 -0.063 0.000 1.330 249 G CA -0.513 44.194 45.100 -0.656 0.000 0.813 249 G HN 0.849 nan 8.290 nan 0.000 0.487 250 I N 0.562 121.349 120.570 0.362 0.000 2.525 250 I HA 0.706 4.876 4.170 -0.000 0.000 0.301 250 I C 0.386 176.802 176.117 0.498 0.000 0.992 250 I CA -0.769 60.800 61.300 0.448 0.000 1.162 250 I CB 1.954 40.191 38.000 0.394 0.000 1.332 250 I HN 0.809 nan 8.210 nan 0.000 0.458 251 A N 5.236 128.294 122.820 0.396 0.000 2.549 251 A HA 0.589 4.908 4.320 -0.000 0.000 0.297 251 A C -1.174 176.507 177.584 0.160 0.000 1.061 251 A CA -0.859 51.326 52.037 0.246 0.000 0.690 251 A CB 1.534 20.652 19.000 0.196 0.000 1.287 251 A HN 0.640 nan 8.150 nan 0.000 0.402 252 K N 1.855 122.251 120.400 -0.006 0.000 2.262 252 K HA 0.578 4.897 4.320 -0.000 0.000 0.282 252 K C -1.153 175.434 176.600 -0.023 0.000 1.066 252 K CA 0.031 56.219 56.287 -0.164 0.000 0.901 252 K CB 0.799 33.097 32.500 -0.336 0.000 1.089 252 K HN 0.560 nan 8.250 nan 0.000 0.476 253 L N 2.263 123.540 121.223 0.091 0.000 2.354 253 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 253 L C -0.020 176.894 176.870 0.073 0.000 1.005 253 L CA -0.950 53.911 54.840 0.034 0.000 0.819 253 L CB 1.962 43.938 42.059 -0.137 0.000 1.311 253 L HN 0.515 nan 8.230 nan 0.000 0.423 254 E N 0.646 120.860 120.200 0.025 0.000 2.212 254 E HA 0.206 4.556 4.350 -0.000 0.000 0.270 254 E C -0.892 175.727 176.600 0.032 0.000 0.956 254 E CA -0.791 55.641 56.400 0.053 0.000 0.825 254 E CB 2.115 31.855 29.700 0.067 0.000 1.167 254 E HN 0.486 nan 8.360 nan 0.000 0.400 255 E N 0.748 120.984 120.200 0.060 0.000 2.558 255 E HA -0.011 4.339 4.350 -0.000 0.000 0.255 255 E C 0.580 177.184 176.600 0.007 0.000 0.968 255 E CA 1.094 57.517 56.400 0.038 0.000 0.939 255 E CB 0.019 29.755 29.700 0.059 0.000 0.921 255 E HN 0.726 nan 8.360 nan 0.000 0.477 256 G N 4.010 112.791 108.800 -0.032 0.000 2.259 256 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 256 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 256 G C -0.158 174.689 174.900 -0.089 0.000 1.001 256 G CA 0.024 45.085 45.100 -0.065 0.000 0.627 256 G HN 0.654 nan 8.290 nan 0.000 0.501 257 D N 1.734 122.084 120.400 -0.085 0.000 2.382 257 D HA 0.522 5.162 4.640 -0.000 0.000 0.240 257 D C 0.610 176.842 176.300 -0.112 0.000 1.146 257 D CA 0.546 54.489 54.000 -0.095 0.000 0.897 257 D CB 0.692 41.434 40.800 -0.096 0.000 1.197 257 D HN 0.583 nan 8.370 nan 0.000 0.432 258 E N 0.354 120.499 120.200 -0.092 0.000 2.288 258 E HA 0.542 4.892 4.350 -0.000 0.000 0.268 258 E C -0.679 175.894 176.600 -0.045 0.000 0.885 258 E CA -0.768 55.584 56.400 -0.080 0.000 0.767 258 E CB 2.037 31.702 29.700 -0.059 0.000 1.220 258 E HN 0.196 nan 8.360 nan 0.000 0.427 259 L N 2.268 123.480 121.223 -0.019 0.000 2.346 259 L HA 0.449 4.789 4.340 -0.000 0.000 0.276 259 L C -0.459 176.566 176.870 0.260 0.000 1.006 259 L CA -0.693 54.205 54.840 0.097 0.000 0.817 259 L CB 1.623 43.718 42.059 0.059 0.000 1.272 259 L HN 0.544 nan 8.230 nan 0.000 0.421 260 Q N 2.943 122.912 119.800 0.282 0.000 2.416 260 Q HA 0.663 5.003 4.340 -0.000 0.000 0.281 260 Q C -1.578 174.448 176.000 0.045 0.000 1.067 260 Q CA -0.909 55.057 55.803 0.272 0.000 0.809 260 Q CB 3.089 31.967 28.738 0.233 0.000 1.418 260 Q HN 0.594 nan 8.270 nan 0.000 0.411 261 L N 1.780 122.919 121.223 -0.141 0.000 2.298 261 L HA 0.869 5.209 4.340 -0.000 0.000 0.284 261 L C -1.350 175.517 176.870 -0.006 0.000 1.013 261 L CA -0.470 54.196 54.840 -0.290 0.000 0.824 261 L CB 1.228 42.863 42.059 -0.706 0.000 1.221 261 L HN 0.912 nan 8.230 nan 0.000 0.418 262 A N 6.086 128.896 122.820 -0.017 0.000 2.350 262 A HA 0.738 5.058 4.320 -0.000 0.000 0.324 262 A C -0.854 176.629 177.584 -0.168 0.000 1.118 262 A CA -0.590 51.318 52.037 -0.216 0.000 0.783 262 A CB 1.149 20.138 19.000 -0.018 0.000 1.236 262 A HN 0.701 nan 8.150 nan 0.000 0.457 263 I N 2.737 123.115 120.570 -0.321 0.000 2.328 263 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 263 I C -2.074 173.762 176.117 -0.469 0.000 1.012 263 I CA -1.988 59.173 61.300 -0.231 0.000 1.195 263 I CB 2.217 40.147 38.000 -0.117 0.000 1.350 263 I HN 0.383 nan 8.210 nan 0.000 0.464 264 P HA 0.057 nan 4.420 nan 0.000 0.262 264 P C -0.477 176.484 177.300 -0.564 0.000 1.647 264 P CA 0.354 62.913 63.100 -0.900 0.000 0.865 264 P CB -0.268 31.070 31.700 -0.602 0.000 1.834 265 R N 0.323 120.567 120.500 -0.427 0.000 2.561 265 R HA 0.220 4.560 4.340 -0.000 0.000 0.266 265 R C -0.921 175.281 176.300 -0.162 0.000 1.091 265 R CA -0.608 55.342 56.100 -0.250 0.000 0.927 265 R CB 1.675 31.858 30.300 -0.195 0.000 1.240 265 R HN 0.004 nan 8.270 nan 0.000 0.449 266 E N 2.553 122.692 120.200 -0.103 0.000 2.360 266 E HA 0.060 4.410 4.350 -0.000 0.000 0.269 266 E C -0.389 176.186 176.600 -0.043 0.000 1.022 266 E CA -0.138 56.232 56.400 -0.049 0.000 0.887 266 E CB 0.464 30.149 29.700 -0.025 0.000 0.990 266 E HN 0.525 nan 8.360 nan 0.000 0.426 267 N N 0.674 119.357 118.700 -0.028 0.000 2.714 267 N HA -0.224 4.516 4.740 -0.000 0.000 0.252 267 N C -0.798 174.695 175.510 -0.027 0.000 1.014 267 N CA 0.831 53.867 53.050 -0.024 0.000 0.735 267 N CB -1.209 37.269 38.487 -0.015 0.000 0.924 267 N HN 0.543 nan 8.380 nan 0.000 0.540 268 A N 0.526 123.324 122.820 -0.036 0.000 2.511 268 A HA 0.143 4.463 4.320 -0.000 0.000 0.242 268 A C 0.807 178.390 177.584 -0.001 0.000 1.069 268 A CA 0.096 52.126 52.037 -0.012 0.000 0.763 268 A CB 0.449 19.450 19.000 0.000 0.000 1.001 268 A HN 0.184 nan 8.150 nan 0.000 0.498 269 Q N 1.532 121.347 119.800 0.026 0.000 2.349 269 Q HA 0.520 4.860 4.340 -0.000 0.000 0.254 269 Q C -0.169 175.841 176.000 0.017 0.000 0.980 269 Q CA 0.225 56.037 55.803 0.015 0.000 0.924 269 Q CB 0.772 29.524 28.738 0.022 0.000 1.209 269 Q HN 0.726 nan 8.270 nan 0.000 0.445 270 I N -2.157 118.383 120.570 -0.049 0.000 3.191 270 I HA 0.632 4.802 4.170 -0.000 0.000 0.313 270 I C -0.454 175.597 176.117 -0.109 0.000 1.193 270 I CA -1.153 60.071 61.300 -0.127 0.000 0.968 270 I CB 2.306 40.156 38.000 -0.249 0.000 1.262 270 I HN 0.257 nan 8.210 nan 0.000 0.456 271 S N 2.071 117.696 115.700 -0.124 0.000 2.525 271 S HA 0.554 5.024 4.470 -0.000 0.000 0.278 271 S C 0.107 174.658 174.600 -0.081 0.000 1.234 271 S CA -0.714 57.441 58.200 -0.075 0.000 1.058 271 S CB 0.750 63.922 63.200 -0.045 0.000 0.983 271 S HN 0.634 nan 8.310 nan 0.000 0.495 272 L N 3.333 124.525 121.223 -0.052 0.000 2.848 272 L HA 0.332 4.672 4.340 -0.000 0.000 0.240 272 L C -0.218 176.662 176.870 0.016 0.000 1.232 272 L CA -0.288 54.527 54.840 -0.043 0.000 1.031 272 L CB -0.129 41.898 42.059 -0.053 0.000 1.338 272 L HN 0.538 nan 8.230 nan 0.000 0.509 273 D N 0.656 121.076 120.400 0.034 0.000 2.351 273 D HA 0.089 4.728 4.640 -0.000 0.000 0.251 273 D C 1.267 177.646 176.300 0.130 0.000 1.137 273 D CA 0.205 54.248 54.000 0.071 0.000 0.879 273 D CB 2.135 42.975 40.800 0.067 0.000 1.181 273 D HN 0.172 nan 8.370 nan 0.000 0.448 274 G N 2.096 110.983 108.800 0.145 0.000 2.470 274 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 274 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 274 G C 0.925 175.977 174.900 0.254 0.000 1.121 274 G CA 0.512 45.736 45.100 0.206 0.000 0.766 274 G HN 0.504 nan 8.290 nan 0.000 0.553 275 D N -0.676 119.846 120.400 0.204 0.000 2.340 275 D HA 0.069 4.709 4.640 -0.000 0.000 0.220 275 D C 1.569 178.082 176.300 0.356 0.000 1.039 275 D CA 0.150 54.279 54.000 0.215 0.000 0.866 275 D CB 0.348 41.224 40.800 0.126 0.000 0.913 275 D HN 0.189 nan 8.370 nan 0.000 0.523 276 V N -0.874 119.244 119.914 0.341 0.000 3.497 276 V HA 0.216 4.335 4.120 -0.000 0.000 0.272 276 V C -0.270 175.889 176.094 0.109 0.000 1.474 276 V CA 0.643 63.103 62.300 0.267 0.000 1.025 276 V CB 0.834 32.732 31.823 0.126 0.000 0.820 276 V HN 0.139 nan 8.190 nan 0.000 0.437 277 T N 3.189 117.848 114.554 0.174 0.000 2.864 277 T HA 0.656 5.006 4.350 -0.000 0.000 0.299 277 T C -0.970 173.950 174.700 0.367 0.000 1.011 277 T CA -0.175 61.953 62.100 0.047 0.000 0.975 277 T CB 0.691 69.554 68.868 -0.008 0.000 0.962 277 T HN 0.363 nan 8.240 nan 0.000 0.448 278 F N 1.306 121.441 119.950 0.308 0.000 2.711 278 F HA 0.913 5.440 4.527 -0.000 0.000 0.313 278 F C -2.043 173.764 175.800 0.012 0.000 1.141 278 F CA -1.970 56.157 58.000 0.212 0.000 0.941 278 F CB 1.344 40.463 39.000 0.199 0.000 1.349 278 F HN 0.371 nan 8.300 nan 0.000 0.464 279 F N 0.503 120.267 119.950 -0.309 0.000 2.622 279 F HA 0.812 5.339 4.527 -0.000 0.000 0.318 279 F C -0.726 174.641 175.800 -0.723 0.000 1.135 279 F CA -0.912 56.711 58.000 -0.629 0.000 1.015 279 F CB 1.821 40.194 39.000 -1.045 0.000 1.275 279 F HN 1.051 nan 8.300 nan 0.000 0.457 280 G N 2.019 110.056 108.800 -1.272 0.000 2.608 280 G HA2 0.895 4.854 3.960 -0.000 0.000 0.291 280 G HA3 0.895 4.854 3.960 -0.000 0.000 0.291 280 G C -2.389 171.838 174.900 -1.122 0.000 1.425 280 G CA -0.308 44.009 45.100 -1.306 0.000 0.787 280 G HN 1.322 nan 8.290 nan 0.000 0.484 281 A N -0.737 121.769 122.820 -0.523 0.000 2.594 281 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 281 A C -1.734 175.934 177.584 0.141 0.000 1.071 281 A CA -0.518 51.425 52.037 -0.156 0.000 0.685 281 A CB 1.861 20.718 19.000 -0.238 0.000 1.285 281 A HN 1.819 nan 8.150 nan 0.000 0.405 282 L N 0.764 122.193 121.223 0.343 0.000 2.431 282 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 282 L C -0.538 176.512 176.870 0.300 0.000 0.978 282 L CA -0.559 54.485 54.840 0.340 0.000 0.822 282 L CB 1.881 44.158 42.059 0.364 0.000 1.310 282 L HN 0.765 nan 8.230 nan 0.000 0.409 283 K N 5.242 125.716 120.400 0.123 0.000 2.285 283 K HA 0.405 4.725 4.320 -0.000 0.000 0.286 283 K C -0.934 175.571 176.600 -0.159 0.000 1.072 283 K CA -0.507 55.596 56.287 -0.306 0.000 0.913 283 K CB 0.526 32.834 32.500 -0.321 0.000 1.067 283 K HN 0.647 nan 8.250 nan 0.000 0.479 284 L N 5.930 127.059 121.223 -0.157 0.000 2.410 284 L HA 0.114 4.454 4.340 -0.000 0.000 0.273 284 L C 0.759 177.575 176.870 -0.089 0.000 1.152 284 L CA -0.331 54.471 54.840 -0.063 0.000 0.855 284 L CB 0.285 42.339 42.059 -0.008 0.000 1.129 284 L HN 0.578 nan 8.230 nan 0.000 0.463 285 L N 0.000 121.184 121.223 -0.065 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 285 L CB 0.000 42.032 42.059 -0.044 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502