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 1ypo_1_E DATA FIRST_RESID 142 DATA SEQUENCE APcPQDWIWH GENcYLFSSG SFNWEKSQEK cLSLDAKLLK INSTADLDFI DATA SEQUENCE QQAISYSSFP FWMGLSRRNP SYPWLWEDGS PLMPHLFRVR GAVSQTYPSG DATA SEQUENCE TcAYIQRGAV YAENcILAAF SIcQKKANL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 142 A C 0.000 177.405 177.584 -0.299 0.000 1.274 142 A CA 0.000 51.912 52.037 -0.209 0.000 0.836 142 A CB 0.000 18.911 19.000 -0.148 0.000 0.831 143 P HA 0.104 nan 4.420 nan 0.000 0.216 143 P C 0.133 177.166 177.300 -0.445 0.000 1.153 143 P CA 0.979 63.677 63.100 -0.671 0.000 0.844 143 P CB 0.175 30.945 31.700 -1.550 0.000 0.787 144 c N -1.741 116.673 118.600 -0.310 0.000 2.898 144 c HA 0.500 5.070 4.570 0.000 0.000 0.304 144 c C -2.353 171.621 174.090 -0.193 0.000 1.237 144 c CA -1.495 54.710 56.329 -0.208 0.000 1.529 144 c CB 1.215 43.733 42.510 0.013 0.000 2.021 144 c HN 0.086 nan 8.230 nan 0.000 0.474 145 P HA 0.145 nan 4.420 nan 0.000 0.271 145 P C -0.473 176.814 177.300 -0.023 0.000 1.238 145 P CA -0.069 62.881 63.100 -0.250 0.000 0.794 145 P CB 0.363 31.777 31.700 -0.476 0.000 0.959 146 Q N 0.469 120.310 119.800 0.068 0.000 2.535 146 Q HA 0.010 4.350 4.340 0.000 0.000 0.228 146 Q C 0.117 176.308 176.000 0.318 0.000 1.062 146 Q CA 0.148 56.044 55.803 0.154 0.000 0.967 146 Q CB 0.073 28.875 28.738 0.106 0.000 1.273 146 Q HN 0.420 nan 8.270 nan 0.000 0.554 147 D N -2.024 118.537 120.400 0.269 0.000 2.229 147 D HA -0.166 4.474 4.640 0.000 0.000 0.162 147 D C -0.717 175.775 176.300 0.320 0.000 1.436 147 D CA 1.568 55.726 54.000 0.263 0.000 1.324 147 D CB -0.906 40.047 40.800 0.255 0.000 1.258 147 D HN 0.443 nan 8.370 nan 0.000 0.477 148 W N 0.734 122.118 121.300 0.139 0.000 2.030 148 W HA 0.621 5.281 4.660 0.000 0.000 0.371 148 W C 0.923 177.583 176.519 0.235 0.000 1.456 148 W CA -0.287 57.182 57.345 0.206 0.000 1.570 148 W CB 0.154 29.729 29.460 0.192 0.000 1.249 148 W HN -0.180 nan 8.180 nan 0.000 0.677 149 I N 1.140 122.068 120.570 0.597 0.000 2.433 149 I HA 0.143 4.313 4.170 0.000 0.000 0.292 149 I C -1.123 175.380 176.117 0.642 0.000 1.001 149 I CA -0.907 60.703 61.300 0.516 0.000 1.119 149 I CB 1.268 39.553 38.000 0.476 0.000 1.289 149 I HN 0.305 nan 8.210 nan 0.000 0.438 150 W N 7.908 129.394 121.300 0.309 0.000 2.308 150 W HA 0.392 5.052 4.660 0.000 0.000 0.311 150 W C -1.024 175.614 176.519 0.199 0.000 1.088 150 W CA -0.690 56.797 57.345 0.237 0.000 1.309 150 W CB 0.262 29.798 29.460 0.127 0.000 1.229 150 W HN 0.458 nan 8.180 nan 0.000 0.427 151 H N 5.641 124.690 119.070 -0.035 0.000 3.078 151 H HA 0.527 5.083 4.556 0.000 0.000 0.319 151 H C 0.722 175.882 175.328 -0.280 0.000 0.995 151 H CA 0.384 56.152 56.048 -0.467 0.000 1.417 151 H CB 0.727 29.889 29.762 -0.999 0.000 1.598 151 H HN 0.862 nan 8.280 nan 0.000 0.515 152 G N 4.189 112.538 108.800 -0.752 0.000 2.531 152 G HA2 -0.346 3.615 3.960 0.000 0.000 0.274 152 G HA3 -0.346 3.615 3.960 0.000 0.000 0.274 152 G C 0.847 175.767 174.900 0.033 0.000 1.159 152 G CA 0.454 45.328 45.100 -0.378 0.000 0.969 152 G HN 0.729 nan 8.290 nan 0.000 0.554 153 E N 0.875 121.127 120.200 0.087 0.000 2.474 153 E HA 0.202 4.552 4.350 0.000 0.000 0.195 153 E C 0.418 177.115 176.600 0.162 0.000 1.039 153 E CA 0.000 56.491 56.400 0.150 0.000 0.881 153 E CB 0.121 29.867 29.700 0.075 0.000 0.970 153 E HN 0.378 nan 8.360 nan 0.000 0.486 154 N N 0.538 119.362 118.700 0.207 0.000 2.402 154 N HA 0.329 5.069 4.740 0.000 0.000 0.294 154 N C -1.192 174.458 175.510 0.234 0.000 1.203 154 N CA -0.553 52.570 53.050 0.121 0.000 0.838 154 N CB 1.790 40.254 38.487 -0.039 0.000 1.306 154 N HN 0.012 nan 8.380 nan 0.000 0.510 155 c N 1.413 120.049 118.600 0.060 0.000 2.379 155 c HA 0.548 5.118 4.570 0.000 0.000 0.323 155 c C -0.852 173.424 174.090 0.311 0.000 1.262 155 c CA -0.719 55.801 56.329 0.318 0.000 1.581 155 c CB -0.836 41.775 42.510 0.167 0.000 2.221 155 c HN 0.560 nan 8.230 nan 0.000 0.497 156 Y N 2.329 123.039 120.300 0.683 0.000 2.376 156 Y HA 0.692 5.242 4.550 0.000 0.000 0.340 156 Y C -0.177 175.907 175.900 0.307 0.000 0.965 156 Y CA -0.896 57.510 58.100 0.510 0.000 1.078 156 Y CB 1.223 40.004 38.460 0.535 0.000 1.193 156 Y HN 0.499 nan 8.280 nan 0.000 0.452 157 L N 3.905 125.057 121.223 -0.118 0.000 2.333 157 L HA 0.614 4.955 4.340 0.000 0.000 0.280 157 L C -1.792 175.051 176.870 -0.045 0.000 1.004 157 L CA -0.689 53.852 54.840 -0.499 0.000 0.820 157 L CB 0.546 41.611 42.059 -1.656 0.000 1.247 157 L HN 0.390 nan 8.230 nan 0.000 0.416 158 F N 3.636 123.501 119.950 -0.143 0.000 2.309 158 F HA 0.387 4.914 4.527 0.000 0.000 0.366 158 F C 0.909 176.743 175.800 0.057 0.000 1.104 158 F CA -0.386 57.636 58.000 0.037 0.000 1.179 158 F CB 0.911 39.929 39.000 0.030 0.000 1.437 158 F HN 0.517 nan 8.300 nan 0.000 0.528 159 S N 1.211 117.025 115.700 0.191 0.000 2.560 159 S HA 0.075 4.545 4.470 0.000 0.000 0.284 159 S C 1.387 176.157 174.600 0.284 0.000 1.327 159 S CA 0.155 58.461 58.200 0.176 0.000 1.055 159 S CB 0.618 63.906 63.200 0.146 0.000 0.868 159 S HN 0.690 nan 8.310 nan 0.000 0.506 160 S N 3.820 119.671 115.700 0.252 0.000 2.439 160 S HA 0.203 4.674 4.470 0.000 0.000 0.224 160 S C 1.180 176.044 174.600 0.440 0.000 1.029 160 S CA 0.152 58.541 58.200 0.315 0.000 0.946 160 S CB -0.928 62.370 63.200 0.163 0.000 0.797 160 S HN 0.978 nan 8.310 nan 0.000 0.504 161 G N 1.203 110.216 108.800 0.356 0.000 2.353 161 G HA2 0.337 4.297 3.960 0.000 0.000 0.239 161 G HA3 0.337 4.297 3.960 0.000 0.000 0.239 161 G C -0.278 174.667 174.900 0.075 0.000 1.295 161 G CA -0.259 45.065 45.100 0.373 0.000 0.884 161 G HN 0.336 nan 8.290 nan 0.000 0.537 162 S N 1.904 117.314 115.700 -0.484 0.000 2.497 162 S HA 0.541 5.011 4.470 0.000 0.000 0.176 162 S C -0.235 174.091 174.600 -0.457 0.000 1.445 162 S CA -0.828 56.973 58.200 -0.665 0.000 1.092 162 S CB -0.663 61.982 63.200 -0.925 0.000 1.216 162 S HN 0.363 nan 8.310 nan 0.000 0.486 163 F N 2.002 121.899 119.950 -0.087 0.000 2.452 163 F HA 0.499 5.026 4.527 0.000 0.000 0.353 163 F C 0.910 176.816 175.800 0.177 0.000 1.089 163 F CA -1.515 56.496 58.000 0.019 0.000 1.080 163 F CB 0.390 39.398 39.000 0.013 0.000 1.399 163 F HN 0.417 nan 8.300 nan 0.000 0.492 164 N N -1.278 117.654 118.700 0.386 0.000 2.483 164 N HA 0.018 4.758 4.740 0.000 0.000 0.269 164 N C 0.384 175.993 175.510 0.165 0.000 1.209 164 N CA -0.698 52.565 53.050 0.356 0.000 0.969 164 N CB 0.404 39.017 38.487 0.210 0.000 1.173 164 N HN 0.752 nan 8.380 nan 0.000 0.475 165 W N 0.617 121.684 121.300 -0.388 0.000 2.290 165 W HA -0.302 4.358 4.660 0.000 0.000 0.311 165 W C 2.051 178.375 176.519 -0.325 0.000 1.238 165 W CA 2.313 59.167 57.345 -0.817 0.000 1.255 165 W CB -0.064 28.735 29.460 -1.102 0.000 1.145 165 W HN 0.849 nan 8.180 nan 0.000 0.506 166 E N -0.185 120.010 120.200 -0.008 0.000 2.028 166 E HA -0.244 4.106 4.350 0.000 0.000 0.191 166 E C 2.187 178.691 176.600 -0.160 0.000 0.988 166 E CA 1.434 57.799 56.400 -0.057 0.000 0.799 166 E CB -0.202 29.532 29.700 0.056 0.000 0.755 166 E HN -0.001 nan 8.360 nan 0.000 0.447 167 K N 0.464 120.811 120.400 -0.087 0.000 2.097 167 K HA -0.057 4.263 4.320 0.000 0.000 0.206 167 K C 2.288 178.730 176.600 -0.263 0.000 1.049 167 K CA 1.080 57.282 56.287 -0.141 0.000 0.933 167 K CB -0.347 32.130 32.500 -0.039 0.000 0.717 167 K HN 0.059 nan 8.250 nan 0.000 0.442 168 S N 1.452 117.024 115.700 -0.214 0.000 2.402 168 S HA -0.168 4.302 4.470 0.000 0.000 0.229 168 S C 1.997 176.408 174.600 -0.315 0.000 1.021 168 S CA 1.075 59.148 58.200 -0.212 0.000 0.974 168 S CB -0.065 63.097 63.200 -0.062 0.000 0.800 168 S HN 0.414 nan 8.310 nan 0.000 0.484 169 Q N 1.011 120.527 119.800 -0.474 0.000 2.119 169 Q HA -0.129 4.211 4.340 0.000 0.000 0.201 169 Q C 1.753 177.597 176.000 -0.259 0.000 0.972 169 Q CA 1.211 56.727 55.803 -0.479 0.000 0.847 169 Q CB -0.054 28.273 28.738 -0.685 0.000 0.903 169 Q HN 0.606 nan 8.270 nan 0.000 0.433 170 E N 0.049 120.117 120.200 -0.221 0.000 2.106 170 E HA -0.152 4.198 4.350 0.000 0.000 0.192 170 E C 2.070 178.586 176.600 -0.140 0.000 0.984 170 E CA 0.607 56.916 56.400 -0.151 0.000 0.806 170 E CB 0.124 29.740 29.700 -0.141 0.000 0.750 170 E HN 0.174 nan 8.360 nan 0.000 0.458 171 K N 0.582 120.869 120.400 -0.189 0.000 2.032 171 K HA -0.156 4.164 4.320 0.000 0.000 0.209 171 K C 2.252 178.809 176.600 -0.071 0.000 1.048 171 K CA 1.104 57.297 56.287 -0.158 0.000 0.927 171 K CB -0.718 31.654 32.500 -0.213 0.000 0.712 171 K HN 0.245 nan 8.250 nan 0.000 0.441 172 c N 1.197 119.755 118.600 -0.071 0.000 2.453 172 c HA -0.050 4.520 4.570 0.000 0.000 0.277 172 c C 2.731 176.836 174.090 0.024 0.000 1.262 172 c CA 0.129 56.457 56.329 -0.002 0.000 1.718 172 c CB -0.882 41.616 42.510 -0.020 0.000 2.031 172 c HN 0.424 nan 8.230 nan 0.000 0.480 173 L N 2.013 123.224 121.223 -0.021 0.000 2.012 173 L HA -0.151 4.189 4.340 0.000 0.000 0.210 173 L C 2.737 179.611 176.870 0.008 0.000 1.073 173 L CA 2.816 57.652 54.840 -0.007 0.000 0.748 173 L CB -1.167 40.873 42.059 -0.031 0.000 0.891 173 L HN 0.533 nan 8.230 nan 0.000 0.431 174 S N -0.568 115.130 115.700 -0.003 0.000 2.382 174 S HA -0.186 4.285 4.470 0.000 0.000 0.228 174 S C 1.881 176.507 174.600 0.043 0.000 1.027 174 S CA 0.799 59.003 58.200 0.007 0.000 0.991 174 S CB -0.793 62.401 63.200 -0.011 0.000 0.823 174 S HN 0.477 nan 8.310 nan 0.000 0.469 175 L N 1.537 122.810 121.223 0.082 0.000 2.711 175 L HA 0.107 4.447 4.340 0.000 0.000 0.242 175 L C 0.405 177.368 176.870 0.154 0.000 1.153 175 L CA 0.455 55.397 54.840 0.171 0.000 0.898 175 L CB -0.809 41.426 42.059 0.293 0.000 1.044 175 L HN 0.246 nan 8.230 nan 0.000 0.437 176 D N -1.389 119.056 120.400 0.076 0.000 2.981 176 D HA -0.182 4.458 4.640 0.000 0.000 0.223 176 D C 0.215 176.544 176.300 0.049 0.000 1.151 176 D CA 0.929 54.948 54.000 0.031 0.000 0.827 176 D CB -0.401 40.388 40.800 -0.020 0.000 1.101 176 D HN 0.483 nan 8.370 nan 0.000 0.426 177 A N -0.557 122.331 122.820 0.114 0.000 2.985 177 A HA 0.896 5.216 4.320 0.000 0.000 0.248 177 A C -0.398 177.237 177.584 0.085 0.000 1.195 177 A CA 0.047 52.169 52.037 0.141 0.000 0.798 177 A CB 1.358 20.572 19.000 0.356 0.000 1.376 177 A HN 0.208 nan 8.150 nan 0.000 0.574 178 K N -0.691 119.758 120.400 0.083 0.000 2.579 178 K HA 0.652 4.973 4.320 0.000 0.000 0.284 178 K C -1.639 174.993 176.600 0.054 0.000 0.990 178 K CA -0.778 55.539 56.287 0.050 0.000 0.880 178 K CB 0.912 33.445 32.500 0.054 0.000 1.488 178 K HN 0.454 nan 8.250 nan 0.000 0.425 179 L N 2.124 123.377 121.223 0.050 0.000 2.453 179 L HA 0.110 4.450 4.340 0.000 0.000 0.272 179 L C 0.330 177.294 176.870 0.157 0.000 1.182 179 L CA -0.751 54.144 54.840 0.092 0.000 0.858 179 L CB 0.284 42.395 42.059 0.086 0.000 1.120 179 L HN 0.608 nan 8.230 nan 0.000 0.474 180 L N 4.639 125.960 121.223 0.164 0.000 2.720 180 L HA -0.121 4.219 4.340 0.000 0.000 0.289 180 L C 0.078 177.045 176.870 0.162 0.000 1.232 180 L CA 1.101 56.049 54.840 0.181 0.000 0.915 180 L CB -0.129 42.040 42.059 0.184 0.000 1.184 180 L HN 0.603 nan 8.230 nan 0.000 0.491 181 K N 6.700 127.076 120.400 -0.041 0.000 2.535 181 K HA 0.443 4.764 4.320 0.000 0.000 0.253 181 K C -1.127 175.181 176.600 -0.486 0.000 0.953 181 K CA -0.602 55.329 56.287 -0.592 0.000 0.863 181 K CB 0.709 32.791 32.500 -0.697 0.000 1.111 181 K HN 0.709 nan 8.250 nan 0.000 0.431 182 I N 4.611 124.943 120.570 -0.396 0.000 2.322 182 I HA 0.076 4.247 4.170 0.000 0.000 0.292 182 I C -0.033 176.092 176.117 0.013 0.000 1.060 182 I CA -0.637 60.675 61.300 0.021 0.000 1.309 182 I CB 0.414 38.615 38.000 0.334 0.000 1.415 182 I HN 0.623 nan 8.210 nan 0.000 0.492 183 N N 4.333 123.029 118.700 -0.007 0.000 2.635 183 N HA 0.255 4.996 4.740 0.000 0.000 0.307 183 N C -0.668 174.887 175.510 0.075 0.000 1.433 183 N CA -0.500 52.562 53.050 0.019 0.000 0.973 183 N CB 0.681 39.141 38.487 -0.044 0.000 1.304 183 N HN 0.595 nan 8.380 nan 0.000 0.507 184 S N -2.963 112.807 115.700 0.117 0.000 2.785 184 S HA 0.023 4.494 4.470 0.000 0.000 0.286 184 S C 0.568 175.249 174.600 0.134 0.000 0.918 184 S CA -0.359 57.907 58.200 0.109 0.000 0.866 184 S CB -0.428 62.825 63.200 0.088 0.000 1.087 184 S HN 0.273 nan 8.310 nan 0.000 0.472 185 T N -0.104 114.520 114.554 0.117 0.000 2.833 185 T HA 0.014 4.364 4.350 0.000 0.000 0.269 185 T C 2.096 176.860 174.700 0.107 0.000 1.054 185 T CA 1.678 63.849 62.100 0.119 0.000 1.135 185 T CB -0.902 68.021 68.868 0.091 0.000 0.869 185 T HN 1.484 nan 8.240 nan 0.000 0.466 186 A N 2.415 125.296 122.820 0.101 0.000 1.877 186 A HA -0.127 4.193 4.320 0.000 0.000 0.216 186 A C 2.139 179.806 177.584 0.137 0.000 1.186 186 A CA 1.876 53.978 52.037 0.107 0.000 0.620 186 A CB -1.003 18.058 19.000 0.101 0.000 0.822 186 A HN 0.470 nan 8.150 nan 0.000 0.443 187 D N -0.416 120.074 120.400 0.151 0.000 2.106 187 D HA -0.178 4.462 4.640 0.000 0.000 0.191 187 D C 1.828 178.195 176.300 0.112 0.000 0.997 187 D CA 1.500 55.602 54.000 0.169 0.000 0.834 187 D CB -0.541 40.362 40.800 0.172 0.000 0.956 187 D HN 0.349 nan 8.370 nan 0.000 0.448 188 L N 0.632 121.919 121.223 0.107 0.000 2.129 188 L HA -0.200 4.140 4.340 0.000 0.000 0.212 188 L C 1.403 178.268 176.870 -0.009 0.000 1.087 188 L CA 1.747 56.619 54.840 0.054 0.000 0.757 188 L CB -0.146 41.988 42.059 0.124 0.000 0.896 188 L HN -0.060 nan 8.230 nan 0.000 0.434 189 D N -1.112 119.302 120.400 0.024 0.000 2.120 189 D HA -0.184 4.457 4.640 0.000 0.000 0.202 189 D C 1.920 178.186 176.300 -0.055 0.000 0.972 189 D CA 1.345 55.340 54.000 -0.007 0.000 0.837 189 D CB -0.265 40.554 40.800 0.032 0.000 0.989 189 D HN 0.410 nan 8.370 nan 0.000 0.469 190 F N 2.278 122.125 119.950 -0.171 0.000 2.091 190 F HA -0.229 4.298 4.527 0.000 0.000 0.299 190 F C 1.989 177.604 175.800 -0.309 0.000 1.103 190 F CA 1.223 59.031 58.000 -0.320 0.000 1.228 190 F CB -0.339 38.278 39.000 -0.638 0.000 0.984 190 F HN -0.161 nan 8.300 nan 0.000 0.477 191 I N 0.538 120.689 120.570 -0.698 0.000 2.202 191 I HA -0.242 3.929 4.170 0.000 0.000 0.242 191 I C 2.512 178.338 176.117 -0.486 0.000 1.091 191 I CA 1.322 62.193 61.300 -0.714 0.000 1.368 191 I CB -1.517 36.230 38.000 -0.422 0.000 1.058 191 I HN 0.328 nan 8.210 nan 0.000 0.410 192 Q N 1.322 120.929 119.800 -0.323 0.000 2.030 192 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 192 Q C 2.172 177.997 176.000 -0.292 0.000 0.986 192 Q CA 2.026 57.678 55.803 -0.251 0.000 0.843 192 Q CB -0.393 28.255 28.738 -0.150 0.000 0.904 192 Q HN 0.615 nan 8.270 nan 0.000 0.420 193 Q N -0.414 119.222 119.800 -0.273 0.000 2.096 193 Q HA -0.188 4.153 4.340 0.000 0.000 0.208 193 Q C 1.668 177.465 176.000 -0.339 0.000 0.993 193 Q CA 2.107 57.764 55.803 -0.242 0.000 0.862 193 Q CB -0.282 28.352 28.738 -0.173 0.000 0.915 193 Q HN 0.400 nan 8.270 nan 0.000 0.416 194 A N 0.707 123.238 122.820 -0.482 0.000 2.216 194 A HA 0.001 4.321 4.320 0.000 0.000 0.214 194 A C 1.608 178.793 177.584 -0.666 0.000 1.160 194 A CA 1.077 52.802 52.037 -0.520 0.000 0.725 194 A CB -0.461 18.137 19.000 -0.671 0.000 0.784 194 A HN 0.667 nan 8.150 nan 0.000 0.472 195 I N -4.422 115.729 120.570 -0.699 0.000 4.219 195 I HA 0.141 4.311 4.170 0.000 0.000 0.329 195 I C 1.260 176.934 176.117 -0.738 0.000 1.427 195 I CA 0.579 61.354 61.300 -0.874 0.000 1.151 195 I CB -0.113 37.524 38.000 -0.604 0.000 1.369 195 I HN 0.072 nan 8.210 nan 0.000 0.521 196 S N 1.565 116.905 115.700 -0.600 0.000 2.462 196 S HA -0.241 4.229 4.470 0.000 0.000 0.243 196 S C 1.352 175.837 174.600 -0.193 0.000 1.003 196 S CA 1.368 59.390 58.200 -0.297 0.000 0.970 196 S CB -1.137 61.957 63.200 -0.177 0.000 0.762 196 S HN 0.796 nan 8.310 nan 0.000 0.510 197 Y N 0.785 121.059 120.300 -0.042 0.000 2.718 197 Y HA 0.752 5.303 4.550 0.000 0.000 0.322 197 Y C 0.322 176.226 175.900 0.008 0.000 1.122 197 Y CA -1.335 56.751 58.100 -0.024 0.000 1.348 197 Y CB -0.747 37.683 38.460 -0.050 0.000 1.174 197 Y HN 0.171 nan 8.280 nan 0.000 0.523 198 S N 0.310 116.062 115.700 0.087 0.000 2.677 198 S HA 0.362 4.832 4.470 0.000 0.000 0.283 198 S C 0.514 175.248 174.600 0.223 0.000 1.159 198 S CA -0.211 58.111 58.200 0.204 0.000 1.001 198 S CB 0.816 64.158 63.200 0.237 0.000 1.032 198 S HN 0.434 nan 8.310 nan 0.000 0.487 199 S N 3.475 119.358 115.700 0.304 0.000 2.558 199 S HA 0.300 4.770 4.470 0.000 0.000 0.217 199 S C 0.308 174.940 174.600 0.053 0.000 0.975 199 S CA -0.183 58.099 58.200 0.137 0.000 0.912 199 S CB -0.423 62.801 63.200 0.040 0.000 0.776 199 S HN 0.591 nan 8.310 nan 0.000 0.526 200 F N 3.518 123.471 119.950 0.005 0.000 2.382 200 F HA 0.454 4.981 4.527 0.000 0.000 0.331 200 F C -2.018 173.723 175.800 -0.098 0.000 1.121 200 F CA -2.531 55.440 58.000 -0.049 0.000 1.183 200 F CB 0.687 39.746 39.000 0.099 0.000 1.207 200 F HN -0.026 nan 8.300 nan 0.000 0.555 201 P HA 0.249 nan 4.420 nan 0.000 0.282 201 P C -1.297 175.801 177.300 -0.337 0.000 1.249 201 P CA -0.183 62.652 63.100 -0.442 0.000 0.806 201 P CB 1.028 31.896 31.700 -1.386 0.000 0.984 202 F N 0.778 120.639 119.950 -0.149 0.000 2.493 202 F HA 0.357 4.884 4.527 0.000 0.000 0.329 202 F C 0.297 176.169 175.800 0.120 0.000 1.126 202 F CA -0.347 57.648 58.000 -0.008 0.000 0.937 202 F CB 1.019 40.019 39.000 -0.001 0.000 1.146 202 F HN 0.321 nan 8.300 nan 0.000 0.442 203 W N 5.011 126.511 121.300 0.333 0.000 2.126 203 W HA 0.543 5.204 4.660 0.001 0.000 0.346 203 W C 0.174 176.900 176.519 0.344 0.000 1.279 203 W CA -0.730 56.848 57.345 0.389 0.000 1.259 203 W CB 0.784 30.449 29.460 0.342 0.000 1.133 203 W HN 0.388 nan 8.180 nan 0.000 0.592 204 M N 0.505 120.562 119.600 0.761 0.000 2.667 204 M HA 0.637 5.117 4.480 0.000 0.000 0.286 204 M C 0.604 177.352 176.300 0.747 0.000 1.270 204 M CA -0.886 54.766 55.300 0.586 0.000 0.826 204 M CB 1.401 34.307 32.600 0.510 0.000 1.743 204 M HN 0.475 nan 8.290 nan 0.000 0.460 205 G N 0.985 110.213 108.800 0.714 0.000 3.295 205 G HA2 0.336 4.296 3.960 0.000 0.000 0.231 205 G HA3 0.336 4.296 3.960 0.000 0.000 0.231 205 G C -0.488 174.901 174.900 0.814 0.000 1.277 205 G CA 0.020 45.615 45.100 0.826 0.000 1.013 205 G HN 0.454 nan 8.290 nan 0.000 0.509 206 L N 1.966 123.487 121.223 0.498 0.000 2.282 206 L HA 0.704 5.045 4.340 0.000 0.000 0.288 206 L C 0.076 176.949 176.870 0.005 0.000 1.033 206 L CA -0.407 54.397 54.840 -0.061 0.000 0.807 206 L CB 1.553 43.349 42.059 -0.438 0.000 1.209 206 L HN 0.151 nan 8.230 nan 0.000 0.423 207 S N 4.120 119.824 115.700 0.006 0.000 2.757 207 S HA 0.935 5.405 4.470 0.000 0.000 0.285 207 S C -1.088 173.407 174.600 -0.175 0.000 1.196 207 S CA -0.943 57.199 58.200 -0.097 0.000 0.856 207 S CB 1.878 64.649 63.200 -0.714 0.000 1.212 207 S HN 0.908 nan 8.310 nan 0.000 0.516 208 R N -0.516 119.717 120.500 -0.446 0.000 3.737 208 R HA 0.406 4.746 4.340 0.000 0.000 0.240 208 R C -0.202 175.737 176.300 -0.602 0.000 1.044 208 R CA -0.839 54.930 56.100 -0.551 0.000 1.164 208 R CB 0.339 30.164 30.300 -0.791 0.000 1.244 208 R HN 0.596 nan 8.270 nan 0.000 0.537 209 R N 1.076 121.107 120.500 -0.782 0.000 2.103 209 R HA -0.150 4.190 4.340 0.000 0.000 0.242 209 R C -0.143 175.852 176.300 -0.508 0.000 1.142 209 R CA 2.512 58.124 56.100 -0.813 0.000 0.960 209 R CB -0.343 29.060 30.300 -1.495 0.000 0.858 209 R HN 0.839 nan 8.270 nan 0.000 0.439 210 N N -4.078 114.387 118.700 -0.392 0.000 3.265 210 N HA 0.084 4.825 4.740 0.000 0.000 0.235 210 N C -2.722 172.697 175.510 -0.152 0.000 1.343 210 N CA -1.281 51.638 53.050 -0.219 0.000 0.904 210 N CB 1.021 39.434 38.487 -0.123 0.000 1.492 210 N HN -0.389 nan 8.380 nan 0.000 0.504 211 P HA -0.363 nan 4.420 nan 0.000 0.227 211 P C 0.947 178.177 177.300 -0.117 0.000 1.154 211 P CA 2.928 65.934 63.100 -0.155 0.000 0.879 211 P CB 0.064 31.699 31.700 -0.109 0.000 0.779 212 S N -3.406 112.259 115.700 -0.058 0.000 2.348 212 S HA -0.125 4.346 4.470 0.000 0.000 0.219 212 S C 0.799 175.344 174.600 -0.092 0.000 1.033 212 S CA 0.350 58.503 58.200 -0.079 0.000 0.974 212 S CB -1.403 61.737 63.200 -0.100 0.000 0.868 212 S HN 0.023 nan 8.310 nan 0.000 0.459 213 Y N 4.406 124.582 120.300 -0.207 0.000 2.597 213 Y HA 0.348 4.899 4.550 0.000 0.000 0.336 213 Y C -1.902 173.815 175.900 -0.304 0.000 1.216 213 Y CA -1.798 56.169 58.100 -0.221 0.000 1.463 213 Y CB -0.008 38.310 38.460 -0.237 0.000 1.303 213 Y HN 0.280 nan 8.280 nan 0.000 0.576 214 P HA 0.092 nan 4.420 nan 0.000 0.283 214 P C -1.300 175.878 177.300 -0.203 0.000 1.278 214 P CA -0.868 62.133 63.100 -0.164 0.000 0.834 214 P CB 0.959 32.624 31.700 -0.058 0.000 1.150 215 W N 1.066 122.303 121.300 -0.104 0.000 2.303 215 W HA 0.379 5.039 4.660 0.000 0.000 0.318 215 W C 0.148 176.526 176.519 -0.236 0.000 1.362 215 W CA 0.104 57.337 57.345 -0.186 0.000 1.234 215 W CB 0.052 29.381 29.460 -0.218 0.000 1.248 215 W HN 0.074 nan 8.180 nan 0.000 0.546 216 L N 2.499 123.709 121.223 -0.022 0.000 2.424 216 L HA 0.514 4.854 4.340 0.000 0.000 0.258 216 L C -0.522 176.284 176.870 -0.107 0.000 0.995 216 L CA -1.189 53.599 54.840 -0.087 0.000 0.821 216 L CB 1.501 43.579 42.059 0.032 0.000 1.383 216 L HN 0.425 nan 8.230 nan 0.000 0.410 217 W N 0.380 121.792 121.300 0.186 0.000 2.089 217 W HA 0.301 4.961 4.660 0.000 0.000 0.362 217 W C 1.426 178.065 176.519 0.200 0.000 1.362 217 W CA -0.312 57.159 57.345 0.210 0.000 1.460 217 W CB 0.379 29.951 29.460 0.186 0.000 1.204 217 W HN 0.554 nan 8.180 nan 0.000 0.657 218 E N 0.589 121.094 120.200 0.508 0.000 2.097 218 E HA -0.297 4.053 4.350 0.000 0.000 0.196 218 E C 1.709 178.464 176.600 0.259 0.000 1.000 218 E CA 1.820 58.434 56.400 0.357 0.000 0.804 218 E CB -0.223 29.657 29.700 0.299 0.000 0.740 218 E HN 0.506 nan 8.360 nan 0.000 0.454 219 D N -0.892 119.663 120.400 0.257 0.000 2.310 219 D HA -0.103 4.537 4.640 0.000 0.000 0.212 219 D C 1.454 177.860 176.300 0.177 0.000 0.965 219 D CA 1.263 55.373 54.000 0.184 0.000 0.879 219 D CB 0.051 40.943 40.800 0.154 0.000 0.921 219 D HN 0.341 nan 8.370 nan 0.000 0.510 220 G N -0.014 108.918 108.800 0.220 0.000 2.218 220 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 220 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 220 G C 0.344 175.357 174.900 0.188 0.000 0.994 220 G CA 0.311 45.514 45.100 0.172 0.000 0.637 220 G HN 0.814 nan 8.290 nan 0.000 0.505 221 S N 2.072 117.928 115.700 0.259 0.000 2.562 221 S HA 0.577 5.047 4.470 0.000 0.000 0.281 221 S C -1.604 173.197 174.600 0.333 0.000 1.333 221 S CA -0.433 57.935 58.200 0.280 0.000 1.052 221 S CB 1.801 65.180 63.200 0.298 0.000 0.884 221 S HN 0.474 nan 8.310 nan 0.000 0.506 222 P HA 0.148 nan 4.420 nan 0.000 0.274 222 P C -0.410 177.006 177.300 0.192 0.000 1.237 222 P CA -0.745 62.441 63.100 0.143 0.000 0.793 222 P CB 0.464 32.221 31.700 0.095 0.000 0.977 223 L N 3.477 124.723 121.223 0.039 0.000 2.536 223 L HA 0.199 4.540 4.340 0.000 0.000 0.282 223 L C 0.639 177.524 176.870 0.026 0.000 1.147 223 L CA -0.171 54.681 54.840 0.020 0.000 0.936 223 L CB -1.314 40.633 42.059 -0.187 0.000 1.279 223 L HN 0.371 nan 8.230 nan 0.000 0.461 224 M N 8.528 128.210 119.600 0.137 0.000 2.274 224 M HA 0.079 4.559 4.480 0.000 0.000 0.377 224 M C -1.928 174.317 176.300 -0.092 0.000 1.428 224 M CA -0.572 54.756 55.300 0.047 0.000 0.907 224 M CB 0.250 32.910 32.600 0.099 0.000 1.974 224 M HN 0.481 nan 8.290 nan 0.000 0.479 225 P HA -0.029 nan 4.420 nan 0.000 0.269 225 P C -0.953 176.187 177.300 -0.267 0.000 1.215 225 P CA 0.331 63.233 63.100 -0.330 0.000 0.780 225 P CB 0.297 31.747 31.700 -0.418 0.000 0.898 226 H N -0.203 118.805 119.070 -0.102 0.000 2.756 226 H HA -0.118 4.438 4.556 0.000 0.000 0.315 226 H C 0.436 175.718 175.328 -0.077 0.000 1.210 226 H CA 0.369 56.373 56.048 -0.073 0.000 1.150 226 H CB -2.155 27.587 29.762 -0.034 0.000 1.463 226 H HN 0.438 nan 8.280 nan 0.000 0.427 227 L N -1.275 119.875 121.223 -0.122 0.000 2.586 227 L HA 0.227 4.567 4.340 0.000 0.000 0.204 227 L C 0.387 177.270 176.870 0.022 0.000 1.053 227 L CA 0.539 55.327 54.840 -0.086 0.000 0.856 227 L CB 0.559 42.479 42.059 -0.231 0.000 1.192 227 L HN 0.166 nan 8.230 nan 0.000 0.484 228 F N -2.041 117.906 119.950 -0.005 0.000 2.746 228 F HA 0.502 5.029 4.527 0.000 0.000 0.311 228 F C -1.185 174.552 175.800 -0.105 0.000 1.135 228 F CA -1.635 56.335 58.000 -0.049 0.000 0.954 228 F CB 0.774 39.743 39.000 -0.051 0.000 1.276 228 F HN -0.262 nan 8.300 nan 0.000 0.440 229 R N 1.797 122.385 120.500 0.147 0.000 2.346 229 R HA 0.732 5.072 4.340 0.000 0.000 0.311 229 R C -1.040 175.262 176.300 0.003 0.000 0.983 229 R CA -1.178 54.934 56.100 0.020 0.000 0.880 229 R CB 2.158 32.446 30.300 -0.020 0.000 1.100 229 R HN 0.565 nan 8.270 nan 0.000 0.453 230 V N 3.610 123.473 119.914 -0.084 0.000 2.775 230 V HA 0.289 4.409 4.120 0.000 0.000 0.299 230 V C 0.654 176.648 176.094 -0.167 0.000 1.062 230 V CA -0.186 61.984 62.300 -0.216 0.000 1.063 230 V CB 0.879 32.430 31.823 -0.453 0.000 0.994 230 V HN 0.721 nan 8.190 nan 0.000 0.483 231 R N 1.281 121.650 120.500 -0.220 0.000 2.867 231 R HA 0.749 5.089 4.340 0.000 0.000 0.268 231 R C 0.546 176.877 176.300 0.052 0.000 1.014 231 R CA -0.065 55.962 56.100 -0.120 0.000 0.946 231 R CB 1.891 32.019 30.300 -0.286 0.000 1.208 231 R HN 1.034 nan 8.270 nan 0.000 0.477 232 G N 0.727 109.597 108.800 0.117 0.000 2.596 232 G HA2 -0.352 3.608 3.960 0.000 0.000 0.258 232 G HA3 -0.352 3.608 3.960 0.000 0.000 0.258 232 G C 0.411 175.393 174.900 0.136 0.000 1.207 232 G CA 0.045 45.240 45.100 0.158 0.000 0.954 232 G HN 0.768 nan 8.290 nan 0.000 0.551 233 A N 0.644 123.565 122.820 0.168 0.000 2.142 233 A HA 0.365 4.685 4.320 0.000 0.000 0.208 233 A C 2.222 179.902 177.584 0.159 0.000 1.344 233 A CA 2.107 54.255 52.037 0.186 0.000 1.045 233 A CB -1.235 17.966 19.000 0.335 0.000 0.784 233 A HN 2.240 nan 8.150 nan 0.000 0.509 234 V N -2.103 117.906 119.914 0.159 0.000 3.559 234 V HA -0.045 4.075 4.120 0.000 0.000 0.272 234 V C 1.158 177.306 176.094 0.089 0.000 1.235 234 V CA 1.657 64.075 62.300 0.196 0.000 1.192 234 V CB -1.752 30.184 31.823 0.189 0.000 0.930 234 V HN 0.695 nan 8.190 nan 0.000 0.492 235 S N -2.189 113.525 115.700 0.024 0.000 3.171 235 S HA 0.244 4.714 4.470 0.000 0.000 0.258 235 S C 0.699 175.226 174.600 -0.122 0.000 1.083 235 S CA -0.346 57.833 58.200 -0.036 0.000 0.801 235 S CB -0.156 63.035 63.200 -0.015 0.000 0.831 235 S HN 0.475 nan 8.310 nan 0.000 0.462 236 Q N 2.228 121.920 119.800 -0.179 0.000 2.386 236 Q HA 0.418 4.758 4.340 0.000 0.000 0.282 236 Q C -0.741 174.907 176.000 -0.586 0.000 1.050 236 Q CA 0.895 56.462 55.803 -0.394 0.000 0.918 236 Q CB 0.239 28.655 28.738 -0.537 0.000 1.266 236 Q HN 0.354 nan 8.270 nan 0.000 0.423 237 T N 2.990 117.218 114.554 -0.543 0.000 2.788 237 T HA 0.459 4.809 4.350 0.000 0.000 0.296 237 T C -1.021 173.429 174.700 -0.417 0.000 1.009 237 T CA -0.372 61.479 62.100 -0.415 0.000 0.949 237 T CB 0.042 68.788 68.868 -0.204 0.000 0.946 237 T HN 0.301 nan 8.240 nan 0.000 0.453 238 Y N 2.777 123.044 120.300 -0.055 0.000 2.419 238 Y HA 0.331 4.881 4.550 0.000 0.000 0.328 238 Y C -1.444 174.421 175.900 -0.059 0.000 1.162 238 Y CA -2.684 55.391 58.100 -0.041 0.000 1.174 238 Y CB 0.833 39.277 38.460 -0.026 0.000 1.228 238 Y HN 0.437 nan 8.280 nan 0.000 0.473 239 P HA -0.158 nan 4.420 nan 0.000 0.217 239 P C 0.918 178.229 177.300 0.018 0.000 1.150 239 P CA 1.785 64.913 63.100 0.047 0.000 0.832 239 P CB 0.185 31.914 31.700 0.049 0.000 0.787 240 S N -2.133 113.589 115.700 0.037 0.000 2.605 240 S HA 0.452 4.922 4.470 0.000 0.000 0.217 240 S C 1.021 175.589 174.600 -0.054 0.000 0.958 240 S CA 0.062 58.259 58.200 -0.005 0.000 0.919 240 S CB -0.817 62.386 63.200 0.005 0.000 0.780 240 S HN 0.373 nan 8.310 nan 0.000 0.507 241 G N 0.410 109.182 108.800 -0.046 0.000 2.712 241 G HA2 -0.048 3.912 3.960 0.000 0.000 0.683 241 G HA3 -0.048 3.912 3.960 0.000 0.000 0.683 241 G C -0.664 174.210 174.900 -0.043 0.000 1.320 241 G CA -0.583 44.431 45.100 -0.142 0.000 0.847 241 G HN 0.470 nan 8.290 nan 0.000 0.553 242 T N 0.377 114.849 114.554 -0.136 0.000 2.779 242 T HA 0.588 4.939 4.350 0.000 0.000 0.280 242 T C 0.020 174.668 174.700 -0.087 0.000 0.987 242 T CA -0.066 62.039 62.100 0.009 0.000 0.966 242 T CB 1.128 69.993 68.868 -0.006 0.000 0.933 242 T HN 0.865 nan 8.240 nan 0.000 0.442 243 c N 2.559 121.130 118.600 -0.050 0.000 2.562 243 c HA 0.934 5.504 4.570 0.000 0.000 0.332 243 c C 0.595 174.847 174.090 0.271 0.000 1.201 243 c CA -0.821 55.371 56.329 -0.230 0.000 1.803 243 c CB 0.978 42.858 42.510 -1.050 0.000 2.328 243 c HN 1.023 nan 8.230 nan 0.000 0.500 244 A N 1.377 124.347 122.820 0.250 0.000 2.330 244 A HA 0.879 5.199 4.320 0.000 0.000 0.327 244 A C -1.076 176.796 177.584 0.480 0.000 1.155 244 A CA -0.294 51.850 52.037 0.178 0.000 0.803 244 A CB 0.616 19.490 19.000 -0.211 0.000 1.208 244 A HN 1.021 nan 8.150 nan 0.000 0.477 245 Y N 0.167 120.658 120.300 0.318 0.000 2.605 245 Y HA 0.784 5.335 4.550 0.000 0.000 0.343 245 Y C -0.917 175.056 175.900 0.121 0.000 1.036 245 Y CA -2.315 55.911 58.100 0.211 0.000 1.065 245 Y CB 1.000 39.373 38.460 -0.146 0.000 1.288 245 Y HN 0.670 nan 8.280 nan 0.000 0.481 246 I N 2.561 123.401 120.570 0.449 0.000 2.441 246 I HA 0.562 4.732 4.170 0.000 0.000 0.295 246 I C -1.107 175.211 176.117 0.335 0.000 0.994 246 I CA -0.430 61.044 61.300 0.290 0.000 1.144 246 I CB 1.453 39.487 38.000 0.057 0.000 1.314 246 I HN 0.880 nan 8.210 nan 0.000 0.445 247 Q N 6.119 126.127 119.800 0.347 0.000 2.617 247 Q HA 0.306 4.647 4.340 0.000 0.000 0.270 247 Q C -0.787 175.366 176.000 0.255 0.000 0.967 247 Q CA -0.638 55.299 55.803 0.224 0.000 0.887 247 Q CB 1.456 30.230 28.738 0.059 0.000 1.516 247 Q HN 0.807 nan 8.270 nan 0.000 0.395 248 R N 0.886 121.461 120.500 0.126 0.000 3.863 248 R HA -0.277 4.063 4.340 0.000 0.000 0.313 248 R C 0.799 177.166 176.300 0.112 0.000 1.202 248 R CA 1.692 57.860 56.100 0.114 0.000 0.852 248 R CB -2.289 28.099 30.300 0.146 0.000 1.292 248 R HN 1.307 nan 8.270 nan 0.000 0.519 249 G N -1.846 106.997 108.800 0.072 0.000 2.527 249 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 249 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 249 G C 0.425 175.323 174.900 -0.003 0.000 1.177 249 G CA 0.517 45.627 45.100 0.017 0.000 0.695 249 G HN 1.032 nan 8.290 nan 0.000 0.517 250 A N -0.219 122.608 122.820 0.011 0.000 2.240 250 A HA 0.793 5.113 4.320 0.000 0.000 0.292 250 A C 0.179 177.623 177.584 -0.234 0.000 1.121 250 A CA 0.490 52.416 52.037 -0.186 0.000 0.851 250 A CB 1.065 19.821 19.000 -0.407 0.000 1.167 250 A HN 1.270 nan 8.150 nan 0.000 0.503 251 V N 0.015 119.656 119.914 -0.456 0.000 2.495 251 V HA 0.490 4.610 4.120 0.000 0.000 0.298 251 V C -1.392 174.370 176.094 -0.553 0.000 1.031 251 V CA -0.226 61.839 62.300 -0.392 0.000 0.871 251 V CB 0.786 32.263 31.823 -0.577 0.000 0.988 251 V HN 0.679 nan 8.190 nan 0.000 0.432 252 Y N 1.862 121.925 120.300 -0.395 0.000 2.462 252 Y HA 0.766 5.317 4.550 0.000 0.000 0.346 252 Y C 0.424 175.983 175.900 -0.568 0.000 0.976 252 Y CA -0.935 56.876 58.100 -0.482 0.000 1.044 252 Y CB 1.820 39.966 38.460 -0.523 0.000 1.230 252 Y HN 0.716 nan 8.280 nan 0.000 0.455 253 A N 1.869 124.627 122.820 -0.104 0.000 2.354 253 A HA 0.683 5.003 4.320 0.000 0.000 0.269 253 A C -0.387 177.263 177.584 0.110 0.000 1.109 253 A CA -0.130 51.955 52.037 0.080 0.000 0.800 253 A CB 0.805 19.992 19.000 0.311 0.000 1.045 253 A HN 0.752 nan 8.150 nan 0.000 0.489 254 E N 0.875 121.219 120.200 0.240 0.000 2.445 254 E HA 0.251 4.601 4.350 0.000 0.000 0.279 254 E C -0.877 175.877 176.600 0.257 0.000 1.018 254 E CA -0.715 55.849 56.400 0.274 0.000 0.816 254 E CB 0.985 30.883 29.700 0.330 0.000 1.356 254 E HN 0.601 nan 8.360 nan 0.000 0.462 255 N N 0.959 119.596 118.700 -0.105 0.000 2.492 255 N HA -0.012 4.728 4.740 0.000 0.000 0.262 255 N C 0.451 175.979 175.510 0.029 0.000 1.202 255 N CA 0.176 52.950 53.050 -0.461 0.000 0.926 255 N CB 0.481 38.482 38.487 -0.810 0.000 1.078 255 N HN 0.569 nan 8.380 nan 0.000 0.454 256 c N 3.005 121.583 118.600 -0.036 0.000 2.448 256 c HA -0.035 4.535 4.570 0.000 0.000 0.280 256 c C 2.345 176.463 174.090 0.045 0.000 1.398 256 c CA 0.021 56.291 56.329 -0.098 0.000 1.774 256 c CB -1.345 41.045 42.510 -0.200 0.000 1.888 256 c HN 0.839 nan 8.230 nan 0.000 0.519 257 I N -1.384 119.216 120.570 0.049 0.000 2.928 257 I HA 0.087 4.258 4.170 0.000 0.000 0.266 257 I C 0.761 176.965 176.117 0.146 0.000 1.234 257 I CA 0.499 61.848 61.300 0.082 0.000 1.483 257 I CB -0.523 37.495 38.000 0.030 0.000 1.097 257 I HN 0.113 nan 8.210 nan 0.000 0.455 258 L N 2.338 123.680 121.223 0.198 0.000 2.483 258 L HA 0.301 4.642 4.340 0.000 0.000 0.276 258 L C 0.774 177.847 176.870 0.339 0.000 1.213 258 L CA -0.269 54.691 54.840 0.200 0.000 0.843 258 L CB 0.439 42.597 42.059 0.165 0.000 1.107 258 L HN 0.262 nan 8.230 nan 0.000 0.487 259 A N 2.512 125.415 122.820 0.138 0.000 2.293 259 A HA 0.880 5.201 4.320 0.000 0.000 0.302 259 A C -0.192 177.321 177.584 -0.118 0.000 1.119 259 A CA 0.223 52.320 52.037 0.100 0.000 0.823 259 A CB 1.225 20.188 19.000 -0.062 0.000 1.097 259 A HN 0.902 nan 8.150 nan 0.000 0.491 260 A N 0.044 122.751 122.820 -0.188 0.000 2.522 260 A HA 0.602 4.923 4.320 0.000 0.000 0.291 260 A C -0.924 176.392 177.584 -0.447 0.000 1.039 260 A CA -0.787 50.925 52.037 -0.543 0.000 0.643 260 A CB -0.074 18.360 19.000 -0.943 0.000 1.310 260 A HN 0.762 nan 8.150 nan 0.000 0.436 261 F N 1.362 121.062 119.950 -0.416 0.000 2.399 261 F HA 0.565 5.092 4.527 0.000 0.000 0.313 261 F C 1.424 177.108 175.800 -0.194 0.000 1.202 261 F CA 1.064 58.839 58.000 -0.375 0.000 1.192 261 F CB 1.172 39.656 39.000 -0.859 0.000 1.256 261 F HN 0.725 nan 8.300 nan 0.000 0.558 262 S N 0.113 115.963 115.700 0.249 0.000 2.697 262 S HA 0.820 5.290 4.470 0.000 0.000 0.289 262 S C -1.121 173.647 174.600 0.280 0.000 1.149 262 S CA -0.954 57.440 58.200 0.323 0.000 0.850 262 S CB 1.945 65.309 63.200 0.273 0.000 1.151 262 S HN 0.451 nan 8.310 nan 0.000 0.491 263 I N 0.711 121.379 120.570 0.165 0.000 2.466 263 I HA 0.441 4.611 4.170 0.000 0.000 0.289 263 I C -0.893 175.221 176.117 -0.005 0.000 1.026 263 I CA -0.589 60.678 61.300 -0.055 0.000 1.078 263 I CB 1.740 39.589 38.000 -0.252 0.000 1.249 263 I HN 0.666 nan 8.210 nan 0.000 0.429 264 c N 4.636 123.195 118.600 -0.069 0.000 2.454 264 c HA 0.720 5.290 4.570 0.000 0.000 0.336 264 c C -0.149 173.957 174.090 0.027 0.000 1.189 264 c CA -0.469 55.847 56.329 -0.021 0.000 1.877 264 c CB 1.364 43.834 42.510 -0.067 0.000 2.348 264 c HN 0.828 nan 8.230 nan 0.000 0.508 265 Q N 1.637 121.481 119.800 0.073 0.000 2.501 265 Q HA 0.841 5.181 4.340 0.000 0.000 0.288 265 Q C -1.747 174.286 176.000 0.055 0.000 1.051 265 Q CA -0.823 54.949 55.803 -0.053 0.000 0.788 265 Q CB 2.222 30.728 28.738 -0.388 0.000 1.469 265 Q HN 0.864 nan 8.270 nan 0.000 0.416 266 K N -0.405 119.986 120.400 -0.015 0.000 2.625 266 K HA 0.344 4.664 4.320 0.000 0.000 0.284 266 K C -1.558 174.999 176.600 -0.071 0.000 0.984 266 K CA -1.227 55.041 56.287 -0.032 0.000 0.865 266 K CB 1.493 33.971 32.500 -0.037 0.000 1.468 266 K HN 0.688 nan 8.250 nan 0.000 0.407 267 K N 0.862 121.227 120.400 -0.058 0.000 2.485 267 K HA 0.378 4.699 4.320 0.000 0.000 0.277 267 K C -0.194 176.367 176.600 -0.065 0.000 0.990 267 K CA -0.162 56.099 56.287 -0.042 0.000 0.994 267 K CB 0.637 33.115 32.500 -0.035 0.000 0.906 267 K HN 0.608 nan 8.250 nan 0.000 0.488 268 A N 2.621 125.426 122.820 -0.025 0.000 2.279 268 A HA 0.194 4.514 4.320 0.000 0.000 0.303 268 A C -0.214 177.301 177.584 -0.115 0.000 1.108 268 A CA -0.738 51.253 52.037 -0.076 0.000 0.830 268 A CB 0.517 19.524 19.000 0.012 0.000 1.106 268 A HN 0.921 nan 8.150 nan 0.000 0.493 269 N N -0.576 118.010 118.700 -0.190 0.000 2.347 269 N HA 0.702 5.442 4.740 0.000 0.000 0.253 269 N C -0.555 174.852 175.510 -0.172 0.000 1.274 269 N CA 0.055 53.007 53.050 -0.164 0.000 0.941 269 N CB 0.359 38.738 38.487 -0.179 0.000 1.200 269 N HN 0.619 nan 8.380 nan 0.000 0.514 270 L N 0.000 121.149 121.223 -0.123 0.000 2.949 270 L HA 0.000 4.340 4.340 0.000 0.000 0.249 270 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 270 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502