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 1ypq_1_A DATA FIRST_RESID 140 DATA SEQUENCE CSAPcPQDWI WHGENcYLFS SGSFNWEKSQ EKcLSLDAKL LKINSTADLD DATA SEQUENCE FIQQAISYSS FPFWMGLSRR NPSYPWLWED GSPLMPHLFR VRGAVSQTYP DATA SEQUENCE SGTcAYIQRG AVYAENcILA AFSIcQKKAN L 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 140 C HA 0.000 nan 4.460 nan 0.000 0.325 140 C C 0.000 174.945 174.990 -0.075 0.000 1.270 140 C CA 0.000 58.981 59.018 -0.062 0.000 1.963 140 C CB 0.000 27.708 27.740 -0.053 0.000 2.134 141 S N 4.886 120.528 115.700 -0.098 0.000 2.648 141 S HA 0.909 5.397 4.470 0.030 0.000 0.305 141 S C 0.163 174.669 174.600 -0.156 0.000 1.094 141 S CA 0.091 58.223 58.200 -0.114 0.000 0.983 141 S CB 1.774 64.904 63.200 -0.117 0.000 1.101 141 S HN 2.347 nan 8.310 nan 0.000 0.514 142 A N 1.495 124.217 122.820 -0.163 0.000 2.445 142 A HA 0.540 4.878 4.320 0.030 0.000 0.242 142 A C -1.524 175.869 177.584 -0.319 0.000 1.075 142 A CA -1.389 50.517 52.037 -0.218 0.000 0.777 142 A CB -0.797 18.105 19.000 -0.163 0.000 1.013 142 A HN 0.732 nan 8.150 nan 0.000 0.493 143 P HA -0.045 nan 4.420 nan 0.000 0.215 143 P C -0.084 176.922 177.300 -0.489 0.000 1.153 143 P CA 1.079 63.766 63.100 -0.689 0.000 0.853 143 P CB 0.083 30.855 31.700 -1.546 0.000 0.788 144 c N -2.560 115.816 118.600 -0.372 0.000 2.994 144 c HA 0.544 5.132 4.570 0.030 0.000 0.304 144 c C -2.375 171.594 174.090 -0.203 0.000 1.273 144 c CA -1.599 54.571 56.329 -0.265 0.000 1.537 144 c CB 1.280 43.758 42.510 -0.053 0.000 2.001 144 c HN 0.063 nan 8.230 nan 0.000 0.471 145 P HA 0.232 nan 4.420 nan 0.000 0.274 145 P C -0.824 176.536 177.300 0.099 0.000 1.246 145 P CA -0.248 62.761 63.100 -0.153 0.000 0.795 145 P CB 0.332 31.856 31.700 -0.293 0.000 1.006 146 Q N 0.854 120.729 119.800 0.124 0.000 2.386 146 Q HA -0.016 4.342 4.340 0.030 0.000 0.282 146 Q C -0.042 176.127 176.000 0.282 0.000 1.050 146 Q CA 0.765 56.665 55.803 0.162 0.000 0.918 146 Q CB 0.019 28.821 28.738 0.107 0.000 1.266 146 Q HN 0.445 nan 8.270 nan 0.000 0.423 147 D N -0.888 119.639 120.400 0.211 0.000 2.439 147 D HA -0.162 4.496 4.640 0.030 0.000 0.172 147 D C -0.981 175.388 176.300 0.114 0.000 1.026 147 D CA 1.168 55.251 54.000 0.139 0.000 1.043 147 D CB -1.043 39.812 40.800 0.092 0.000 1.098 147 D HN 0.454 nan 8.370 nan 0.000 0.467 148 W N 0.850 122.178 121.300 0.047 0.000 2.253 148 W HA 0.628 5.302 4.660 0.024 0.000 0.348 148 W C 0.880 177.476 176.519 0.129 0.000 1.229 148 W CA -0.453 56.940 57.345 0.080 0.000 1.335 148 W CB 0.359 29.872 29.460 0.088 0.000 1.165 148 W HN -0.200 nan 8.180 nan 0.000 0.631 149 I N 2.186 123.013 120.570 0.429 0.000 2.339 149 I HA 0.131 4.319 4.170 0.030 0.000 0.290 149 I C -0.660 175.797 176.117 0.567 0.000 0.994 149 I CA -0.802 60.755 61.300 0.428 0.000 1.191 149 I CB 0.654 38.908 38.000 0.423 0.000 1.343 149 I HN 0.300 nan 8.210 nan 0.000 0.458 150 W N 8.123 129.573 121.300 0.251 0.000 2.335 150 W HA 0.373 5.049 4.660 0.026 0.000 0.306 150 W C -0.943 175.659 176.519 0.137 0.000 1.216 150 W CA -0.587 56.863 57.345 0.174 0.000 1.237 150 W CB 0.289 29.799 29.460 0.084 0.000 1.243 150 W HN 0.480 nan 8.180 nan 0.000 0.493 151 H N 5.290 124.317 119.070 -0.072 0.000 3.018 151 H HA 0.488 5.056 4.556 0.020 0.000 0.334 151 H C 0.737 175.889 175.328 -0.295 0.000 0.983 151 H CA 0.315 56.043 56.048 -0.533 0.000 1.363 151 H CB 0.998 29.996 29.762 -1.273 0.000 1.668 151 H HN 0.867 nan 8.280 nan 0.000 0.513 152 G N 3.916 112.252 108.800 -0.773 0.000 2.565 152 G HA2 -0.357 3.621 3.960 0.030 0.000 0.295 152 G HA3 -0.357 3.621 3.960 0.030 0.000 0.295 152 G C 0.741 175.651 174.900 0.016 0.000 1.165 152 G CA 0.612 45.479 45.100 -0.388 0.000 0.977 152 G HN 0.656 nan 8.290 nan 0.000 0.546 153 E N 1.686 121.921 120.200 0.058 0.000 2.479 153 E HA 0.150 4.518 4.350 0.030 0.000 0.193 153 E C 0.404 177.071 176.600 0.112 0.000 1.049 153 E CA -0.057 56.409 56.400 0.110 0.000 0.870 153 E CB 0.113 29.841 29.700 0.047 0.000 0.944 153 E HN 0.354 nan 8.360 nan 0.000 0.492 154 N N -0.199 118.593 118.700 0.153 0.000 2.469 154 N HA 0.353 5.111 4.740 0.030 0.000 0.286 154 N C -1.070 174.505 175.510 0.109 0.000 1.275 154 N CA -0.500 52.568 53.050 0.029 0.000 0.790 154 N CB 1.687 40.073 38.487 -0.169 0.000 1.446 154 N HN -0.097 nan 8.380 nan 0.000 0.501 155 c N 1.026 119.573 118.600 -0.088 0.000 2.455 155 c HA 0.618 5.206 4.570 0.030 0.000 0.320 155 c C -0.966 173.194 174.090 0.116 0.000 1.226 155 c CA -0.714 55.711 56.329 0.160 0.000 1.569 155 c CB -0.487 42.041 42.510 0.029 0.000 2.200 155 c HN 0.589 nan 8.230 nan 0.000 0.491 156 Y N 1.862 122.522 120.300 0.600 0.000 2.462 156 Y HA 0.788 5.347 4.550 0.015 0.000 0.346 156 Y C -0.283 175.689 175.900 0.120 0.000 0.976 156 Y CA -0.958 57.398 58.100 0.427 0.000 1.044 156 Y CB 1.408 40.104 38.460 0.393 0.000 1.230 156 Y HN 0.516 nan 8.280 nan 0.000 0.455 157 L N 2.944 124.117 121.223 -0.085 0.000 2.455 157 L HA 0.637 4.995 4.340 0.030 0.000 0.264 157 L C -1.816 175.050 176.870 -0.006 0.000 0.968 157 L CA -0.669 53.874 54.840 -0.495 0.000 0.827 157 L CB 1.121 42.238 42.059 -1.571 0.000 1.317 157 L HN 0.339 nan 8.230 nan 0.000 0.407 158 F N 1.915 121.785 119.950 -0.133 0.000 2.412 158 F HA 0.418 4.960 4.527 0.026 0.000 0.348 158 F C 1.029 176.897 175.800 0.114 0.000 1.102 158 F CA -0.958 57.075 58.000 0.056 0.000 1.196 158 F CB 1.029 40.096 39.000 0.112 0.000 1.144 158 F HN 0.590 nan 8.300 nan 0.000 0.541 159 S N 0.547 116.522 115.700 0.457 0.000 2.573 159 S HA 0.071 4.559 4.470 0.030 0.000 0.277 159 S C 1.141 176.008 174.600 0.445 0.000 1.346 159 S CA -0.101 58.324 58.200 0.376 0.000 1.034 159 S CB 0.818 64.250 63.200 0.387 0.000 0.879 159 S HN 0.679 nan 8.310 nan 0.000 0.528 160 S N 2.121 118.017 115.700 0.326 0.000 2.428 160 S HA 0.255 4.743 4.470 0.030 0.000 0.230 160 S C 0.930 175.752 174.600 0.370 0.000 1.014 160 S CA 0.190 58.583 58.200 0.321 0.000 0.957 160 S CB -0.748 62.584 63.200 0.221 0.000 0.784 160 S HN 1.255 nan 8.310 nan 0.000 0.499 161 G N 0.010 108.966 108.800 0.260 0.000 2.818 161 G HA2 0.559 4.537 3.960 0.030 0.000 0.286 161 G HA3 0.559 4.537 3.960 0.030 0.000 0.286 161 G C -1.552 172.829 174.900 -0.866 0.000 1.364 161 G CA -0.644 44.319 45.100 -0.228 0.000 0.938 161 G HN 0.186 nan 8.290 nan 0.000 0.490 162 S N -0.613 114.205 115.700 -1.469 0.000 2.433 162 S HA 0.807 5.295 4.470 0.030 0.000 0.310 162 S C -1.204 172.717 174.600 -1.132 0.000 1.097 162 S CA -0.631 56.778 58.200 -1.319 0.000 1.103 162 S CB -0.179 62.190 63.200 -1.385 0.000 0.992 162 S HN 0.318 nan 8.310 nan 0.000 0.469 163 F N 2.446 122.295 119.950 -0.168 0.000 2.692 163 F HA 0.435 4.979 4.527 0.029 0.000 0.320 163 F C 0.405 176.305 175.800 0.167 0.000 1.123 163 F CA -1.296 56.691 58.000 -0.023 0.000 0.961 163 F CB 1.050 40.037 39.000 -0.021 0.000 1.383 163 F HN 0.609 nan 8.300 nan 0.000 0.483 164 N N -0.521 118.394 118.700 0.359 0.000 2.288 164 N HA -0.099 4.659 4.740 0.030 0.000 0.237 164 N C 0.412 176.044 175.510 0.204 0.000 1.311 164 N CA -0.365 52.886 53.050 0.335 0.000 0.909 164 N CB 0.265 38.868 38.487 0.192 0.000 1.167 164 N HN 0.848 nan 8.380 nan 0.000 0.476 165 W N -0.115 120.988 121.300 -0.329 0.000 2.358 165 W HA -0.121 4.554 4.660 0.025 0.000 0.303 165 W C 2.156 178.501 176.519 -0.290 0.000 1.208 165 W CA 1.908 58.823 57.345 -0.716 0.000 1.274 165 W CB -0.102 28.736 29.460 -1.037 0.000 1.138 165 W HN 0.828 nan 8.180 nan 0.000 0.515 166 E N 0.134 120.387 120.200 0.087 0.000 2.077 166 E HA -0.257 4.111 4.350 0.030 0.000 0.193 166 E C 2.136 178.667 176.600 -0.116 0.000 0.989 166 E CA 1.364 57.768 56.400 0.007 0.000 0.800 166 E CB -0.155 29.592 29.700 0.080 0.000 0.746 166 E HN 0.033 nan 8.360 nan 0.000 0.452 167 K N 0.285 120.642 120.400 -0.072 0.000 2.148 167 K HA -0.043 4.295 4.320 0.030 0.000 0.204 167 K C 2.304 178.794 176.600 -0.184 0.000 1.050 167 K CA 0.985 57.188 56.287 -0.140 0.000 0.942 167 K CB -0.190 32.237 32.500 -0.121 0.000 0.724 167 K HN 0.055 nan 8.250 nan 0.000 0.446 168 S N 1.424 117.052 115.700 -0.120 0.000 2.368 168 S HA -0.179 4.309 4.470 0.030 0.000 0.224 168 S C 2.002 176.466 174.600 -0.226 0.000 1.029 168 S CA 1.154 59.302 58.200 -0.088 0.000 0.988 168 S CB -0.091 63.103 63.200 -0.010 0.000 0.838 168 S HN 0.399 nan 8.310 nan 0.000 0.462 169 Q N 1.134 120.673 119.800 -0.435 0.000 2.061 169 Q HA -0.200 4.158 4.340 0.030 0.000 0.204 169 Q C 1.887 177.761 176.000 -0.210 0.000 0.984 169 Q CA 1.584 57.130 55.803 -0.429 0.000 0.846 169 Q CB -0.150 28.224 28.738 -0.607 0.000 0.902 169 Q HN 0.592 nan 8.270 nan 0.000 0.421 170 E N 0.268 120.359 120.200 -0.181 0.000 2.085 170 E HA -0.207 4.160 4.350 0.030 0.000 0.194 170 E C 2.051 178.590 176.600 -0.101 0.000 0.994 170 E CA 1.454 57.780 56.400 -0.122 0.000 0.801 170 E CB 0.050 29.673 29.700 -0.128 0.000 0.743 170 E HN 0.301 nan 8.360 nan 0.000 0.453 171 K N 0.025 120.351 120.400 -0.123 0.000 2.097 171 K HA -0.097 4.241 4.320 0.030 0.000 0.205 171 K C 2.229 178.828 176.600 -0.003 0.000 1.050 171 K CA 1.119 57.359 56.287 -0.078 0.000 0.938 171 K CB -0.104 32.329 32.500 -0.111 0.000 0.718 171 K HN 0.179 nan 8.250 nan 0.000 0.442 172 c N 0.899 119.498 118.600 -0.001 0.000 2.446 172 c HA -0.035 4.553 4.570 0.030 0.000 0.277 172 c C 2.452 176.578 174.090 0.059 0.000 1.275 172 c CA 0.438 56.801 56.329 0.057 0.000 1.727 172 c CB -0.771 41.767 42.510 0.046 0.000 2.010 172 c HN 0.427 nan 8.230 nan 0.000 0.486 173 L N 1.734 122.963 121.223 0.009 0.000 2.079 173 L HA -0.172 4.185 4.340 0.030 0.000 0.210 173 L C 2.732 179.615 176.870 0.023 0.000 1.081 173 L CA 2.053 56.900 54.840 0.011 0.000 0.752 173 L CB -0.755 41.295 42.059 -0.015 0.000 0.896 173 L HN 0.510 nan 8.230 nan 0.000 0.433 174 S N -0.286 115.425 115.700 0.018 0.000 2.469 174 S HA -0.110 4.378 4.470 0.030 0.000 0.238 174 S C 1.577 176.214 174.600 0.061 0.000 0.998 174 S CA 0.778 58.992 58.200 0.025 0.000 0.957 174 S CB -0.410 62.795 63.200 0.008 0.000 0.764 174 S HN 0.453 nan 8.310 nan 0.000 0.514 175 L N 1.185 122.472 121.223 0.107 0.000 2.685 175 L HA 0.287 4.645 4.340 0.030 0.000 0.233 175 L C 0.362 177.306 176.870 0.123 0.000 1.173 175 L CA 0.101 55.049 54.840 0.180 0.000 0.961 175 L CB -0.426 41.843 42.059 0.350 0.000 1.217 175 L HN 0.198 nan 8.230 nan 0.000 0.478 176 D N 0.494 120.931 120.400 0.061 0.000 2.800 176 D HA -0.174 4.484 4.640 0.030 0.000 0.232 176 D C -0.027 176.287 176.300 0.023 0.000 1.137 176 D CA 0.901 54.910 54.000 0.015 0.000 0.718 176 D CB -0.398 40.383 40.800 -0.032 0.000 1.084 176 D HN 0.466 nan 8.370 nan 0.000 0.432 177 A N -0.357 122.512 122.820 0.081 0.000 2.486 177 A HA 0.877 5.215 4.320 0.030 0.000 0.277 177 A C -0.324 177.310 177.584 0.084 0.000 1.282 177 A CA -0.177 51.927 52.037 0.111 0.000 0.784 177 A CB 1.471 20.637 19.000 0.277 0.000 1.350 177 A HN 0.256 nan 8.150 nan 0.000 0.454 178 K N -0.367 120.088 120.400 0.092 0.000 2.495 178 K HA 0.736 5.073 4.320 0.030 0.000 0.268 178 K C -1.367 175.292 176.600 0.099 0.000 1.008 178 K CA -0.780 55.550 56.287 0.072 0.000 0.882 178 K CB 1.144 33.686 32.500 0.070 0.000 1.443 178 K HN 0.495 nan 8.250 nan 0.000 0.447 179 L N 1.671 122.945 121.223 0.086 0.000 2.461 179 L HA 0.093 4.450 4.340 0.030 0.000 0.272 179 L C 0.391 177.394 176.870 0.221 0.000 1.197 179 L CA -0.792 54.136 54.840 0.147 0.000 0.836 179 L CB 0.191 42.314 42.059 0.105 0.000 1.105 179 L HN 0.572 nan 8.230 nan 0.000 0.477 180 L N 3.883 125.269 121.223 0.272 0.000 2.653 180 L HA -0.082 4.276 4.340 0.030 0.000 0.288 180 L C 0.053 177.035 176.870 0.187 0.000 1.243 180 L CA 1.059 56.063 54.840 0.273 0.000 0.906 180 L CB -0.143 42.106 42.059 0.318 0.000 1.154 180 L HN 0.529 nan 8.230 nan 0.000 0.498 181 K N 6.387 126.745 120.400 -0.071 0.000 2.450 181 K HA 0.460 4.798 4.320 0.030 0.000 0.257 181 K C -1.197 175.073 176.600 -0.551 0.000 0.953 181 K CA -0.591 55.252 56.287 -0.741 0.000 0.844 181 K CB 0.798 32.904 32.500 -0.657 0.000 1.103 181 K HN 0.693 nan 8.250 nan 0.000 0.429 182 I N 4.580 124.769 120.570 -0.634 0.000 2.297 182 I HA 0.130 4.317 4.170 0.030 0.000 0.291 182 I C 0.485 176.580 176.117 -0.037 0.000 1.033 182 I CA -0.312 60.972 61.300 -0.027 0.000 1.253 182 I CB 1.149 39.390 38.000 0.402 0.000 1.396 182 I HN 0.742 nan 8.210 nan 0.000 0.476 183 N N 3.117 121.805 118.700 -0.020 0.000 2.299 183 N HA 0.045 4.802 4.740 0.030 0.000 0.187 183 N C -0.283 175.269 175.510 0.070 0.000 1.099 183 N CA -0.075 52.979 53.050 0.008 0.000 0.867 183 N CB 0.500 38.977 38.487 -0.017 0.000 0.974 183 N HN 0.695 nan 8.380 nan 0.000 0.477 184 S N -2.197 113.563 115.700 0.100 0.000 2.611 184 S HA 0.139 4.627 4.470 0.030 0.000 0.268 184 S C 0.769 175.443 174.600 0.124 0.000 1.156 184 S CA -0.670 57.590 58.200 0.100 0.000 0.817 184 S CB 0.986 64.237 63.200 0.084 0.000 1.122 184 S HN 0.083 nan 8.310 nan 0.000 0.466 185 T N -1.484 113.135 114.554 0.109 0.000 2.995 185 T HA 0.094 4.462 4.350 0.030 0.000 0.269 185 T C 1.959 176.720 174.700 0.101 0.000 1.091 185 T CA 1.116 63.283 62.100 0.112 0.000 1.128 185 T CB -0.795 68.128 68.868 0.091 0.000 0.891 185 T HN 1.082 nan 8.240 nan 0.000 0.492 186 A N 2.238 125.118 122.820 0.099 0.000 1.902 186 A HA -0.098 4.240 4.320 0.030 0.000 0.217 186 A C 2.165 179.835 177.584 0.144 0.000 1.181 186 A CA 1.705 53.810 52.037 0.114 0.000 0.623 186 A CB -0.818 18.248 19.000 0.111 0.000 0.818 186 A HN 0.439 nan 8.150 nan 0.000 0.443 187 D N -0.500 119.988 120.400 0.146 0.000 2.097 187 D HA -0.129 4.529 4.640 0.030 0.000 0.195 187 D C 1.844 178.215 176.300 0.117 0.000 0.989 187 D CA 1.268 55.363 54.000 0.158 0.000 0.827 187 D CB -0.400 40.493 40.800 0.156 0.000 0.966 187 D HN 0.336 nan 8.370 nan 0.000 0.456 188 L N 0.970 122.261 121.223 0.114 0.000 2.046 188 L HA -0.160 4.198 4.340 0.030 0.000 0.208 188 L C 1.400 178.265 176.870 -0.008 0.000 1.077 188 L CA 1.847 56.730 54.840 0.073 0.000 0.747 188 L CB -0.429 41.715 42.059 0.142 0.000 0.896 188 L HN -0.136 nan 8.230 nan 0.000 0.432 189 D N -1.062 119.350 120.400 0.019 0.000 2.144 189 D HA -0.223 4.435 4.640 0.030 0.000 0.199 189 D C 1.979 178.230 176.300 -0.082 0.000 0.984 189 D CA 1.445 55.434 54.000 -0.018 0.000 0.834 189 D CB -0.269 40.545 40.800 0.024 0.000 0.955 189 D HN 0.443 nan 8.370 nan 0.000 0.465 190 F N 1.505 121.327 119.950 -0.213 0.000 2.134 190 F HA -0.155 4.392 4.527 0.032 0.000 0.299 190 F C 1.979 177.560 175.800 -0.365 0.000 1.097 190 F CA 0.990 58.749 58.000 -0.400 0.000 1.264 190 F CB -0.191 38.301 39.000 -0.848 0.000 1.001 190 F HN -0.170 nan 8.300 nan 0.000 0.479 191 I N 0.619 120.790 120.570 -0.666 0.000 2.226 191 I HA -0.263 3.925 4.170 0.030 0.000 0.245 191 I C 2.393 178.186 176.117 -0.541 0.000 1.100 191 I CA 1.525 62.403 61.300 -0.704 0.000 1.374 191 I CB -1.484 36.320 38.000 -0.327 0.000 1.057 191 I HN 0.303 nan 8.210 nan 0.000 0.413 192 Q N 1.237 120.828 119.800 -0.347 0.000 2.124 192 Q HA -0.239 4.119 4.340 0.030 0.000 0.202 192 Q C 2.198 178.027 176.000 -0.285 0.000 0.977 192 Q CA 1.818 57.462 55.803 -0.265 0.000 0.850 192 Q CB -0.435 28.209 28.738 -0.157 0.000 0.901 192 Q HN 0.569 nan 8.270 nan 0.000 0.429 193 Q N -0.818 118.798 119.800 -0.307 0.000 2.061 193 Q HA -0.194 4.164 4.340 0.030 0.000 0.204 193 Q C 1.782 177.601 176.000 -0.303 0.000 0.984 193 Q CA 1.868 57.523 55.803 -0.247 0.000 0.846 193 Q CB -0.370 28.244 28.738 -0.208 0.000 0.902 193 Q HN 0.454 nan 8.270 nan 0.000 0.421 194 A N 1.211 123.718 122.820 -0.521 0.000 1.969 194 A HA -0.080 4.258 4.320 0.030 0.000 0.218 194 A C 1.869 179.208 177.584 -0.407 0.000 1.169 194 A CA 1.319 53.092 52.037 -0.440 0.000 0.635 194 A CB -0.584 18.021 19.000 -0.660 0.000 0.810 194 A HN 0.675 nan 8.150 nan 0.000 0.445 195 I N -2.341 117.932 120.570 -0.495 0.000 3.941 195 I HA 0.126 4.314 4.170 0.030 0.000 0.335 195 I C 1.628 177.452 176.117 -0.488 0.000 1.402 195 I CA 0.790 61.721 61.300 -0.616 0.000 1.112 195 I CB -0.017 37.566 38.000 -0.695 0.000 1.043 195 I HN 0.170 nan 8.210 nan 0.000 0.395 196 S N 2.054 117.534 115.700 -0.366 0.000 2.420 196 S HA -0.271 4.217 4.470 0.030 0.000 0.237 196 S C 1.795 176.332 174.600 -0.105 0.000 1.023 196 S CA 1.533 59.627 58.200 -0.177 0.000 0.991 196 S CB -1.113 62.039 63.200 -0.080 0.000 0.792 196 S HN 0.819 nan 8.310 nan 0.000 0.488 197 Y N 0.992 121.242 120.300 -0.083 0.000 2.466 197 Y HA 0.630 5.199 4.550 0.031 0.000 0.272 197 Y C 0.798 176.616 175.900 -0.136 0.000 1.169 197 Y CA -0.478 57.568 58.100 -0.090 0.000 1.285 197 Y CB -0.544 37.870 38.460 -0.077 0.000 1.078 197 Y HN 0.247 nan 8.280 nan 0.000 0.523 198 S N 0.549 116.093 115.700 -0.260 0.000 2.501 198 S HA 0.416 4.904 4.470 0.030 0.000 0.301 198 S C 0.760 175.246 174.600 -0.190 0.000 1.096 198 S CA -0.185 57.826 58.200 -0.314 0.000 1.063 198 S CB 1.119 64.064 63.200 -0.424 0.000 1.042 198 S HN 0.415 nan 8.310 nan 0.000 0.494 199 S N 3.700 119.292 115.700 -0.180 0.000 2.540 199 S HA 0.357 4.844 4.470 0.030 0.000 0.218 199 S C 0.248 174.885 174.600 0.061 0.000 0.977 199 S CA -0.600 57.581 58.200 -0.032 0.000 0.918 199 S CB -0.453 62.747 63.200 0.000 0.000 0.806 199 S HN 0.643 nan 8.310 nan 0.000 0.496 200 F N 3.462 123.264 119.950 -0.247 0.000 2.450 200 F HA 0.338 4.883 4.527 0.029 0.000 0.339 200 F C -2.008 173.469 175.800 -0.538 0.000 1.146 200 F CA -2.483 55.231 58.000 -0.477 0.000 1.267 200 F CB 0.589 39.060 39.000 -0.880 0.000 1.178 200 F HN 0.067 nan 8.300 nan 0.000 0.585 201 P HA 0.275 nan 4.420 nan 0.000 0.288 201 P C -1.355 175.596 177.300 -0.582 0.000 1.267 201 P CA -0.236 62.602 63.100 -0.437 0.000 0.815 201 P CB 1.030 32.170 31.700 -0.934 0.000 0.989 202 F N 1.192 121.094 119.950 -0.079 0.000 2.499 202 F HA 0.333 4.880 4.527 0.033 0.000 0.333 202 F C 0.242 176.149 175.800 0.178 0.000 1.138 202 F CA -0.509 57.490 58.000 -0.001 0.000 0.945 202 F CB 1.010 39.990 39.000 -0.033 0.000 1.181 202 F HN 0.289 nan 8.300 nan 0.000 0.435 203 W N 5.583 127.092 121.300 0.348 0.000 2.193 203 W HA 0.382 5.058 4.660 0.026 0.000 0.338 203 W C 0.450 177.200 176.519 0.386 0.000 1.310 203 W CA -0.781 56.806 57.345 0.403 0.000 1.243 203 W CB 0.576 30.257 29.460 0.369 0.000 1.165 203 W HN 0.424 nan 8.180 nan 0.000 0.566 204 M N 1.208 121.256 119.600 0.747 0.000 2.852 204 M HA 0.724 5.222 4.480 0.030 0.000 0.301 204 M C 0.855 177.595 176.300 0.733 0.000 1.229 204 M CA -0.767 54.899 55.300 0.611 0.000 0.832 204 M CB 1.139 34.068 32.600 0.549 0.000 1.726 204 M HN 0.468 nan 8.290 nan 0.000 0.497 205 G N 1.001 110.248 108.800 0.744 0.000 3.332 205 G HA2 0.383 4.361 3.960 0.030 0.000 0.242 205 G HA3 0.383 4.361 3.960 0.030 0.000 0.242 205 G C -0.657 174.748 174.900 0.841 0.000 1.276 205 G CA -0.083 45.498 45.100 0.802 0.000 0.988 205 G HN 0.437 nan 8.290 nan 0.000 0.517 206 L N 1.825 123.367 121.223 0.532 0.000 2.307 206 L HA 0.738 5.096 4.340 0.030 0.000 0.284 206 L C -0.012 176.908 176.870 0.082 0.000 1.023 206 L CA -0.256 54.606 54.840 0.036 0.000 0.810 206 L CB 1.962 43.776 42.059 -0.408 0.000 1.231 206 L HN 0.145 nan 8.230 nan 0.000 0.423 207 S N 4.063 119.806 115.700 0.071 0.000 2.615 207 S HA 0.917 5.405 4.470 0.030 0.000 0.269 207 S C -1.191 173.340 174.600 -0.115 0.000 1.161 207 S CA -1.072 57.074 58.200 -0.089 0.000 0.817 207 S CB 1.991 64.767 63.200 -0.705 0.000 1.131 207 S HN 0.847 nan 8.310 nan 0.000 0.467 208 R N -0.246 120.041 120.500 -0.355 0.000 2.629 208 R HA 0.569 4.926 4.340 0.030 0.000 0.266 208 R C -0.049 175.932 176.300 -0.531 0.000 1.051 208 R CA -1.057 54.751 56.100 -0.487 0.000 0.895 208 R CB 1.002 30.854 30.300 -0.746 0.000 1.246 208 R HN 0.584 nan 8.270 nan 0.000 0.459 209 R N 0.379 120.417 120.500 -0.770 0.000 2.092 209 R HA -0.055 4.303 4.340 0.030 0.000 0.231 209 R C -0.057 175.966 176.300 -0.461 0.000 1.119 209 R CA 2.128 57.785 56.100 -0.737 0.000 0.970 209 R CB -0.243 29.338 30.300 -1.199 0.000 0.864 209 R HN 0.819 nan 8.270 nan 0.000 0.440 210 N N -3.125 115.349 118.700 -0.376 0.000 3.179 210 N HA 0.113 4.871 4.740 0.030 0.000 0.250 210 N C -2.758 172.678 175.510 -0.124 0.000 1.507 210 N CA -1.393 51.558 53.050 -0.166 0.000 0.883 210 N CB 0.964 39.410 38.487 -0.067 0.000 1.435 210 N HN -0.407 nan 8.380 nan 0.000 0.532 211 P HA -0.085 nan 4.420 nan 0.000 0.223 211 P C 0.685 177.927 177.300 -0.097 0.000 1.144 211 P CA 1.520 64.537 63.100 -0.139 0.000 0.783 211 P CB 0.033 31.675 31.700 -0.097 0.000 0.771 212 S N -3.266 112.415 115.700 -0.031 0.000 2.562 212 S HA -0.023 4.465 4.470 0.030 0.000 0.221 212 S C 0.399 174.915 174.600 -0.140 0.000 0.975 212 S CA 0.006 58.156 58.200 -0.083 0.000 0.918 212 S CB -0.875 62.263 63.200 -0.104 0.000 0.772 212 S HN 0.017 nan 8.310 nan 0.000 0.531 213 Y N 3.042 123.214 120.300 -0.213 0.000 2.342 213 Y HA 0.571 5.138 4.550 0.028 0.000 0.334 213 Y C -2.181 173.539 175.900 -0.300 0.000 1.067 213 Y CA -2.664 55.304 58.100 -0.220 0.000 1.128 213 Y CB 0.897 39.216 38.460 -0.234 0.000 1.200 213 Y HN 0.098 nan 8.280 nan 0.000 0.464 214 P HA -0.010 nan 4.420 nan 0.000 0.274 214 P C -1.034 176.172 177.300 -0.157 0.000 1.237 214 P CA -0.469 62.559 63.100 -0.120 0.000 0.793 214 P CB 0.844 32.524 31.700 -0.033 0.000 0.977 215 W N 1.204 122.458 121.300 -0.077 0.000 2.253 215 W HA 0.333 5.011 4.660 0.031 0.000 0.322 215 W C 0.213 176.611 176.519 -0.202 0.000 1.342 215 W CA -0.029 57.223 57.345 -0.155 0.000 1.218 215 W CB 0.146 29.485 29.460 -0.202 0.000 1.205 215 W HN 0.093 nan 8.180 nan 0.000 0.551 216 L N 2.477 123.719 121.223 0.032 0.000 2.371 216 L HA 0.514 4.872 4.340 0.030 0.000 0.262 216 L C -0.463 176.379 176.870 -0.047 0.000 1.006 216 L CA -1.191 53.636 54.840 -0.021 0.000 0.818 216 L CB 1.459 43.560 42.059 0.070 0.000 1.354 216 L HN 0.444 nan 8.230 nan 0.000 0.415 217 W N 0.621 122.043 121.300 0.204 0.000 2.141 217 W HA 0.245 4.937 4.660 0.053 0.000 0.354 217 W C 1.437 178.085 176.519 0.215 0.000 1.297 217 W CA -0.273 57.206 57.345 0.224 0.000 1.380 217 W CB 0.504 30.078 29.460 0.190 0.000 1.168 217 W HN 0.568 nan 8.180 nan 0.000 0.639 218 E N 0.500 121.022 120.200 0.537 0.000 2.130 218 E HA -0.281 4.087 4.350 0.030 0.000 0.196 218 E C 1.436 178.198 176.600 0.270 0.000 0.998 218 E CA 1.692 58.316 56.400 0.374 0.000 0.806 218 E CB -0.150 29.735 29.700 0.308 0.000 0.738 218 E HN 0.486 nan 8.360 nan 0.000 0.459 219 D N -0.965 119.597 120.400 0.270 0.000 2.363 219 D HA -0.012 4.646 4.640 0.030 0.000 0.226 219 D C 1.241 177.651 176.300 0.183 0.000 1.020 219 D CA 0.837 54.951 54.000 0.190 0.000 0.892 219 D CB 0.107 40.998 40.800 0.153 0.000 0.900 219 D HN 0.242 nan 8.370 nan 0.000 0.531 220 G N -0.079 108.851 108.800 0.218 0.000 2.176 220 G HA2 -0.279 3.699 3.960 0.030 0.000 0.253 220 G HA3 -0.279 3.699 3.960 0.030 0.000 0.253 220 G C 0.375 175.386 174.900 0.186 0.000 0.979 220 G CA 0.399 45.604 45.100 0.174 0.000 0.641 220 G HN 0.844 nan 8.290 nan 0.000 0.530 221 S N 1.080 116.933 115.700 0.255 0.000 2.601 221 S HA 0.757 5.245 4.470 0.030 0.000 0.271 221 S C -1.716 173.074 174.600 0.317 0.000 1.305 221 S CA -0.819 57.539 58.200 0.264 0.000 1.022 221 S CB 2.648 66.010 63.200 0.268 0.000 0.940 221 S HN 0.376 nan 8.310 nan 0.000 0.525 222 P HA 0.264 nan 4.420 nan 0.000 0.278 222 P C -0.688 176.737 177.300 0.209 0.000 1.266 222 P CA -0.801 62.392 63.100 0.156 0.000 0.807 222 P CB 0.499 32.258 31.700 0.097 0.000 1.094 223 L N 1.791 123.030 121.223 0.027 0.000 2.361 223 L HA 0.216 4.574 4.340 0.030 0.000 0.278 223 L C 0.299 177.186 176.870 0.028 0.000 1.113 223 L CA 0.167 55.014 54.840 0.010 0.000 0.849 223 L CB -0.629 41.309 42.059 -0.202 0.000 1.155 223 L HN 0.287 nan 8.230 nan 0.000 0.452 224 M N 7.781 127.432 119.600 0.086 0.000 2.243 224 M HA 0.293 4.791 4.480 0.030 0.000 0.341 224 M C -1.899 174.315 176.300 -0.144 0.000 1.130 224 M CA -1.479 53.821 55.300 -0.001 0.000 1.162 224 M CB 0.447 33.075 32.600 0.046 0.000 1.497 224 M HN 0.531 nan 8.290 nan 0.000 0.456 225 P HA 0.048 nan 4.420 nan 0.000 0.274 225 P C -0.749 176.272 177.300 -0.466 0.000 1.237 225 P CA 0.102 62.914 63.100 -0.480 0.000 0.793 225 P CB 0.410 31.686 31.700 -0.707 0.000 0.977 226 H N -1.138 117.888 119.070 -0.073 0.000 2.936 226 H HA -0.112 4.458 4.556 0.023 0.000 0.276 226 H C 0.715 176.011 175.328 -0.053 0.000 1.216 226 H CA 0.556 56.575 56.048 -0.048 0.000 1.132 226 H CB -2.278 27.473 29.762 -0.018 0.000 1.303 226 H HN 0.379 nan 8.280 nan 0.000 0.370 227 L N -1.237 119.929 121.223 -0.095 0.000 2.347 227 L HA 0.216 4.574 4.340 0.030 0.000 0.196 227 L C 0.721 177.603 176.870 0.021 0.000 1.072 227 L CA 0.943 55.737 54.840 -0.076 0.000 0.817 227 L CB 0.245 42.163 42.059 -0.234 0.000 1.029 227 L HN 0.124 nan 8.230 nan 0.000 0.478 228 F N -2.366 117.584 119.950 0.000 0.000 2.719 228 F HA 0.544 5.087 4.527 0.026 0.000 0.309 228 F C -0.834 174.909 175.800 -0.095 0.000 1.138 228 F CA -1.576 56.394 58.000 -0.050 0.000 0.943 228 F CB 0.962 39.918 39.000 -0.073 0.000 1.304 228 F HN -0.278 nan 8.300 nan 0.000 0.445 229 R N 1.508 122.102 120.500 0.157 0.000 2.294 229 R HA 0.657 5.015 4.340 0.030 0.000 0.319 229 R C -1.276 175.035 176.300 0.019 0.000 0.984 229 R CA -1.075 55.053 56.100 0.047 0.000 0.861 229 R CB 2.083 32.387 30.300 0.008 0.000 1.104 229 R HN 0.597 nan 8.270 nan 0.000 0.451 230 V N 5.052 124.944 119.914 -0.036 0.000 2.455 230 V HA 0.168 4.306 4.120 0.030 0.000 0.273 230 V C 0.687 176.704 176.094 -0.129 0.000 1.045 230 V CA 0.090 62.276 62.300 -0.190 0.000 0.976 230 V CB 0.862 32.413 31.823 -0.453 0.000 0.993 230 V HN 0.714 nan 8.190 nan 0.000 0.475 231 R N 2.403 122.762 120.500 -0.235 0.000 2.936 231 R HA 0.859 5.216 4.340 0.030 0.000 0.218 231 R C 0.943 177.260 176.300 0.029 0.000 1.528 231 R CA 0.260 56.293 56.100 -0.111 0.000 1.005 231 R CB 0.351 30.538 30.300 -0.188 0.000 2.099 231 R HN 0.984 nan 8.270 nan 0.000 0.527 232 G N 0.000 108.903 108.800 0.172 0.000 2.512 232 G HA2 -0.220 3.758 3.960 0.030 0.000 0.254 232 G HA3 -0.220 3.758 3.960 0.030 0.000 0.254 232 G C -0.568 174.447 174.900 0.191 0.000 1.199 232 G CA -0.211 45.034 45.100 0.242 0.000 0.941 232 G HN 0.789 nan 8.290 nan 0.000 0.569 233 A N 0.521 123.477 122.820 0.226 0.000 3.026 233 A HA 0.563 4.901 4.320 0.030 0.000 0.272 233 A C 1.629 179.368 177.584 0.258 0.000 1.782 233 A CA 1.125 53.313 52.037 0.252 0.000 1.451 233 A CB -0.705 18.511 19.000 0.361 0.000 1.081 233 A HN 2.231 nan 8.150 nan 0.000 0.611 234 V N -0.590 119.442 119.914 0.197 0.000 3.650 234 V HA 0.020 4.158 4.120 0.030 0.000 0.271 234 V C 1.453 177.602 176.094 0.092 0.000 1.281 234 V CA 1.456 63.875 62.300 0.199 0.000 1.120 234 V CB -0.353 31.601 31.823 0.217 0.000 0.856 234 V HN 0.790 nan 8.190 nan 0.000 0.443 235 S N -1.100 114.631 115.700 0.052 0.000 2.512 235 S HA 0.272 4.760 4.470 0.030 0.000 0.216 235 S C 0.789 175.346 174.600 -0.071 0.000 1.006 235 S CA -0.376 57.821 58.200 -0.005 0.000 0.915 235 S CB -0.230 62.973 63.200 0.005 0.000 0.824 235 S HN 0.690 nan 8.310 nan 0.000 0.497 236 Q N 1.307 121.038 119.800 -0.114 0.000 2.312 236 Q HA 0.480 4.838 4.340 0.030 0.000 0.236 236 Q C -0.894 174.826 176.000 -0.467 0.000 0.965 236 Q CA -0.029 55.585 55.803 -0.315 0.000 0.894 236 Q CB 1.007 29.473 28.738 -0.453 0.000 1.225 236 Q HN 0.122 nan 8.270 nan 0.000 0.478 237 T N 1.687 115.933 114.554 -0.513 0.000 2.792 237 T HA 0.460 4.827 4.350 0.030 0.000 0.280 237 T C -1.259 173.122 174.700 -0.532 0.000 0.990 237 T CA -0.457 61.398 62.100 -0.409 0.000 0.960 237 T CB 0.282 69.030 68.868 -0.201 0.000 0.939 237 T HN 0.291 nan 8.240 nan 0.000 0.439 238 Y N 2.444 122.721 120.300 -0.037 0.000 2.409 238 Y HA 0.330 4.898 4.550 0.029 0.000 0.339 238 Y C -1.541 174.333 175.900 -0.044 0.000 1.033 238 Y CA -2.516 55.569 58.100 -0.026 0.000 1.094 238 Y CB 1.216 39.668 38.460 -0.013 0.000 1.210 238 Y HN 0.469 nan 8.280 nan 0.000 0.456 239 P HA -0.167 nan 4.420 nan 0.000 0.216 239 P C 0.581 177.899 177.300 0.030 0.000 1.150 239 P CA 1.691 64.823 63.100 0.053 0.000 0.843 239 P CB 0.281 32.016 31.700 0.057 0.000 0.787 240 S N -1.513 114.216 115.700 0.048 0.000 2.575 240 S HA 0.483 4.971 4.470 0.030 0.000 0.237 240 S C 0.692 175.263 174.600 -0.048 0.000 0.975 240 S CA 0.228 58.427 58.200 -0.002 0.000 0.960 240 S CB -0.056 63.148 63.200 0.005 0.000 0.822 240 S HN 0.434 nan 8.310 nan 0.000 0.472 241 G N 1.064 109.850 108.800 -0.023 0.000 2.710 241 G HA2 -0.143 3.835 3.960 0.030 0.000 0.668 241 G HA3 -0.143 3.835 3.960 0.030 0.000 0.668 241 G C -0.626 174.269 174.900 -0.007 0.000 1.320 241 G CA -0.801 44.242 45.100 -0.095 0.000 0.860 241 G HN 0.242 nan 8.290 nan 0.000 0.538 242 T N 0.004 114.516 114.554 -0.070 0.000 2.823 242 T HA 0.639 5.007 4.350 0.030 0.000 0.279 242 T C -0.141 174.534 174.700 -0.042 0.000 0.998 242 T CA -0.004 62.135 62.100 0.065 0.000 0.994 242 T CB 1.472 70.415 68.868 0.125 0.000 0.960 242 T HN 0.941 nan 8.240 nan 0.000 0.448 243 c N 2.048 120.658 118.600 0.016 0.000 2.779 243 c HA 0.939 5.527 4.570 0.030 0.000 0.314 243 c C 0.276 174.549 174.090 0.305 0.000 1.231 243 c CA -0.859 55.373 56.329 -0.162 0.000 1.652 243 c CB 1.314 43.248 42.510 -0.962 0.000 2.198 243 c HN 1.045 nan 8.230 nan 0.000 0.483 244 A N 0.972 123.951 122.820 0.265 0.000 2.337 244 A HA 0.891 5.229 4.320 0.030 0.000 0.329 244 A C -1.146 176.761 177.584 0.538 0.000 1.146 244 A CA -0.324 51.832 52.037 0.198 0.000 0.800 244 A CB 0.604 19.468 19.000 -0.226 0.000 1.220 244 A HN 1.061 nan 8.150 nan 0.000 0.472 245 Y N 0.164 120.651 120.300 0.313 0.000 2.570 245 Y HA 0.773 5.341 4.550 0.030 0.000 0.345 245 Y C -0.777 175.192 175.900 0.115 0.000 1.014 245 Y CA -1.669 56.566 58.100 0.226 0.000 1.063 245 Y CB 1.206 39.612 38.460 -0.090 0.000 1.272 245 Y HN 0.652 nan 8.280 nan 0.000 0.477 246 I N 2.630 123.389 120.570 0.314 0.000 2.412 246 I HA 0.503 4.691 4.170 0.030 0.000 0.296 246 I C -1.124 175.199 176.117 0.343 0.000 0.987 246 I CA -0.548 60.856 61.300 0.173 0.000 1.180 246 I CB 1.468 39.485 38.000 0.028 0.000 1.340 246 I HN 0.921 nan 8.210 nan 0.000 0.455 247 Q N 6.133 126.125 119.800 0.320 0.000 2.352 247 Q HA 0.388 4.745 4.340 0.030 0.000 0.270 247 Q C -0.814 175.313 176.000 0.212 0.000 1.006 247 Q CA -0.748 55.213 55.803 0.263 0.000 0.880 247 Q CB 1.407 30.302 28.738 0.261 0.000 1.392 247 Q HN 0.682 nan 8.270 nan 0.000 0.401 248 R N 1.773 122.334 120.500 0.102 0.000 3.405 248 R HA -0.240 4.118 4.340 0.030 0.000 0.258 248 R C 0.587 176.924 176.300 0.061 0.000 1.030 248 R CA 1.221 57.362 56.100 0.069 0.000 0.691 248 R CB -2.372 27.978 30.300 0.083 0.000 1.093 248 R HN 1.255 nan 8.270 nan 0.000 0.448 249 G N -2.341 106.470 108.800 0.018 0.000 2.168 249 G HA2 -0.267 3.710 3.960 0.030 0.000 0.263 249 G HA3 -0.267 3.710 3.960 0.030 0.000 0.263 249 G C 0.225 175.095 174.900 -0.051 0.000 0.977 249 G CA 0.758 45.843 45.100 -0.025 0.000 0.659 249 G HN 1.101 nan 8.290 nan 0.000 0.533 250 A N -1.320 121.477 122.820 -0.038 0.000 2.479 250 A HA 0.899 5.237 4.320 0.030 0.000 0.296 250 A C -0.461 176.889 177.584 -0.390 0.000 1.121 250 A CA -0.151 51.744 52.037 -0.238 0.000 0.743 250 A CB 2.111 20.923 19.000 -0.314 0.000 1.323 250 A HN 1.171 nan 8.150 nan 0.000 0.415 251 V N 1.007 120.525 119.914 -0.660 0.000 2.435 251 V HA 0.533 4.671 4.120 0.030 0.000 0.290 251 V C -1.307 174.284 176.094 -0.839 0.000 1.030 251 V CA -0.220 61.672 62.300 -0.680 0.000 0.881 251 V CB 0.718 31.988 31.823 -0.920 0.000 0.983 251 V HN 0.729 nan 8.190 nan 0.000 0.445 252 Y N 1.869 121.792 120.300 -0.628 0.000 2.499 252 Y HA 0.753 5.322 4.550 0.032 0.000 0.347 252 Y C 0.388 175.964 175.900 -0.541 0.000 0.987 252 Y CA -0.829 56.896 58.100 -0.625 0.000 1.044 252 Y CB 1.928 39.879 38.460 -0.849 0.000 1.245 252 Y HN 0.707 nan 8.280 nan 0.000 0.461 253 A N 1.876 124.674 122.820 -0.037 0.000 2.327 253 A HA 0.720 5.058 4.320 0.030 0.000 0.283 253 A C -0.573 177.180 177.584 0.281 0.000 1.127 253 A CA -0.215 51.936 52.037 0.191 0.000 0.810 253 A CB 0.954 20.186 19.000 0.387 0.000 1.066 253 A HN 0.713 nan 8.150 nan 0.000 0.492 254 E N 1.057 121.488 120.200 0.385 0.000 2.407 254 E HA 0.248 4.616 4.350 0.030 0.000 0.279 254 E C -0.952 175.735 176.600 0.144 0.000 1.012 254 E CA -0.685 55.909 56.400 0.323 0.000 0.800 254 E CB 0.981 30.981 29.700 0.500 0.000 1.276 254 E HN 0.570 nan 8.360 nan 0.000 0.452 255 N N 1.925 120.420 118.700 -0.340 0.000 2.411 255 N HA -0.048 4.710 4.740 0.030 0.000 0.265 255 N C 0.501 175.968 175.510 -0.070 0.000 1.266 255 N CA 0.256 52.907 53.050 -0.666 0.000 0.889 255 N CB 0.249 38.149 38.487 -0.978 0.000 1.069 255 N HN 0.585 nan 8.380 nan 0.000 0.476 256 c N 3.235 121.780 118.600 -0.092 0.000 2.422 256 c HA -0.108 4.480 4.570 0.030 0.000 0.286 256 c C 2.293 176.393 174.090 0.017 0.000 1.412 256 c CA 0.148 56.393 56.329 -0.140 0.000 1.786 256 c CB -1.542 40.809 42.510 -0.265 0.000 1.835 256 c HN 0.884 nan 8.230 nan 0.000 0.533 257 I N -1.314 119.275 120.570 0.032 0.000 3.291 257 I HA 0.146 4.334 4.170 0.030 0.000 0.279 257 I C 0.720 176.908 176.117 0.119 0.000 1.294 257 I CA 0.855 62.196 61.300 0.067 0.000 1.428 257 I CB -0.797 37.221 38.000 0.031 0.000 1.070 257 I HN 0.113 nan 8.210 nan 0.000 0.478 258 L N 1.545 122.875 121.223 0.178 0.000 2.439 258 L HA 0.613 4.970 4.340 0.030 0.000 0.261 258 L C 0.702 177.732 176.870 0.266 0.000 1.153 258 L CA -0.641 54.288 54.840 0.149 0.000 0.808 258 L CB 0.558 42.655 42.059 0.063 0.000 1.126 258 L HN 0.234 nan 8.230 nan 0.000 0.460 259 A N 1.368 124.215 122.820 0.045 0.000 2.304 259 A HA 0.841 5.179 4.320 0.030 0.000 0.301 259 A C -0.352 177.059 177.584 -0.288 0.000 1.132 259 A CA -0.055 51.972 52.037 -0.017 0.000 0.819 259 A CB 1.102 20.000 19.000 -0.170 0.000 1.094 259 A HN 0.825 nan 8.150 nan 0.000 0.492 260 A N 0.790 123.402 122.820 -0.346 0.000 2.610 260 A HA 0.708 5.046 4.320 0.030 0.000 0.291 260 A C -0.829 176.456 177.584 -0.498 0.000 1.086 260 A CA -0.642 50.972 52.037 -0.705 0.000 0.677 260 A CB 0.293 18.460 19.000 -1.388 0.000 1.278 260 A HN 0.666 nan 8.150 nan 0.000 0.414 261 F N 1.206 120.860 119.950 -0.494 0.000 2.331 261 F HA 0.559 5.103 4.527 0.028 0.000 0.293 261 F C 1.477 177.278 175.800 0.001 0.000 1.277 261 F CA 1.361 59.214 58.000 -0.246 0.000 1.204 261 F CB 1.002 39.748 39.000 -0.422 0.000 1.374 261 F HN 0.771 nan 8.300 nan 0.000 0.520 262 S N -0.649 115.341 115.700 0.483 0.000 2.625 262 S HA 0.736 5.223 4.470 0.030 0.000 0.271 262 S C -1.237 173.670 174.600 0.510 0.000 1.161 262 S CA -0.976 57.537 58.200 0.521 0.000 0.820 262 S CB 1.638 65.095 63.200 0.429 0.000 1.137 262 S HN 0.398 nan 8.310 nan 0.000 0.470 263 I N 0.932 121.736 120.570 0.389 0.000 2.406 263 I HA 0.463 4.651 4.170 0.030 0.000 0.290 263 I C -0.691 175.589 176.117 0.271 0.000 0.999 263 I CA -0.528 60.949 61.300 0.294 0.000 1.124 263 I CB 1.513 39.632 38.000 0.197 0.000 1.289 263 I HN 0.692 nan 8.210 nan 0.000 0.441 264 c N 4.613 123.343 118.600 0.215 0.000 2.397 264 c HA 0.698 5.286 4.570 0.030 0.000 0.343 264 c C -0.184 174.048 174.090 0.237 0.000 1.188 264 c CA -0.473 55.972 56.329 0.192 0.000 1.992 264 c CB 1.243 43.841 42.510 0.147 0.000 2.358 264 c HN 0.814 nan 8.230 nan 0.000 0.518 265 Q N 1.718 121.642 119.800 0.207 0.000 2.416 265 Q HA 0.792 5.150 4.340 0.030 0.000 0.281 265 Q C -1.659 174.378 176.000 0.062 0.000 1.067 265 Q CA -0.769 55.071 55.803 0.061 0.000 0.809 265 Q CB 1.996 30.613 28.738 -0.202 0.000 1.418 265 Q HN 0.853 nan 8.270 nan 0.000 0.411 266 K N 0.597 120.977 120.400 -0.033 0.000 2.533 266 K HA 0.502 4.840 4.320 0.030 0.000 0.272 266 K C -1.229 175.288 176.600 -0.139 0.000 0.985 266 K CA -1.180 55.056 56.287 -0.085 0.000 0.876 266 K CB 2.004 34.426 32.500 -0.130 0.000 1.452 266 K HN 0.472 nan 8.250 nan 0.000 0.439 267 K N 0.867 121.199 120.400 -0.113 0.000 2.401 267 K HA 0.235 4.573 4.320 0.030 0.000 0.278 267 K C -0.007 176.515 176.600 -0.131 0.000 1.018 267 K CA -0.189 56.040 56.287 -0.096 0.000 0.981 267 K CB 0.981 33.439 32.500 -0.071 0.000 0.933 267 K HN 0.662 nan 8.250 nan 0.000 0.477 268 A N 2.829 125.592 122.820 -0.095 0.000 2.407 268 A HA 0.030 4.368 4.320 0.030 0.000 0.248 268 A C 0.001 177.477 177.584 -0.181 0.000 1.082 268 A CA -0.346 51.593 52.037 -0.163 0.000 0.785 268 A CB 0.038 18.966 19.000 -0.120 0.000 1.020 268 A HN 0.924 nan 8.150 nan 0.000 0.489 269 N N 1.805 120.357 118.700 -0.247 0.000 2.482 269 N HA 0.422 5.179 4.740 0.030 0.000 0.242 269 N C -0.558 174.822 175.510 -0.217 0.000 1.100 269 N CA -0.248 52.680 53.050 -0.204 0.000 0.946 269 N CB -0.107 38.255 38.487 -0.208 0.000 1.227 269 N HN 0.576 nan 8.380 nan 0.000 0.508 270 L N 0.000 121.136 121.223 -0.145 0.000 2.949 270 L HA 0.000 4.358 4.340 0.030 0.000 0.249 270 L CA 0.000 54.771 54.840 -0.115 0.000 0.813 270 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502