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 2g6z_1_C DATA FIRST_RESID 174 DATA SEQUENCE GSHMGPVEIL PFLYLGSAYH ASKcEFLANL HITALLNVSR RTSEAcMTHL DATA SEQUENCE HYKWIPVEDS HTADISSHFQ EAIDFIDCVR EKGGKVLVHS EAGISRSPTI DATA SEQUENCE CMAYLMKTKQ FRLKEAFDYI KQRRSMVSPN FGFMGQLLQY ESEILP 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 174 G HA2 0.000 nan 3.960 nan 0.000 0.244 174 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 174 G C 0.000 175.025 174.900 0.209 0.000 0.946 174 G CA 0.000 45.252 45.100 0.253 0.000 0.502 175 S N -1.124 114.585 115.700 0.016 0.000 2.603 175 S HA 0.049 4.519 4.470 -0.000 0.000 0.220 175 S C 1.290 175.874 174.600 -0.027 0.000 0.967 175 S CA 1.409 59.546 58.200 -0.104 0.000 0.920 175 S CB -0.354 62.681 63.200 -0.275 0.000 0.773 175 S HN 0.645 nan 8.310 nan 0.000 0.529 176 H N 0.090 119.246 119.070 0.143 0.000 2.553 176 H HA 0.480 5.036 4.556 -0.000 0.000 0.265 176 H C 0.571 176.059 175.328 0.266 0.000 0.964 176 H CA -0.184 55.975 56.048 0.185 0.000 1.156 176 H CB -0.292 29.544 29.762 0.122 0.000 1.411 176 H HN 0.406 nan 8.280 nan 0.000 0.558 177 M N 0.618 120.464 119.600 0.410 0.000 2.245 177 M HA 0.463 4.943 4.480 -0.000 0.000 0.292 177 M C 0.425 176.866 176.300 0.236 0.000 1.176 177 M CA -0.163 55.339 55.300 0.336 0.000 1.035 177 M CB 1.172 33.904 32.600 0.219 0.000 1.440 177 M HN 0.378 nan 8.290 nan 0.000 0.494 178 G N 0.604 109.291 108.800 -0.189 0.000 3.243 178 G HA2 0.637 4.597 3.960 -0.000 0.000 0.248 178 G HA3 0.637 4.597 3.960 -0.000 0.000 0.248 178 G C -3.073 171.086 174.900 -1.234 0.000 1.267 178 G CA -1.047 43.439 45.100 -1.024 0.000 0.906 178 G HN 0.412 nan 8.290 nan 0.000 0.592 179 P HA 0.257 nan 4.420 nan 0.000 0.265 179 P C -0.286 176.905 177.300 -0.181 0.000 1.187 179 P CA -0.157 62.624 63.100 -0.532 0.000 0.766 179 P CB 0.903 32.457 31.700 -0.244 0.000 0.820 180 V N 1.805 121.658 119.914 -0.103 0.000 2.617 180 V HA 0.262 4.382 4.120 -0.000 0.000 0.298 180 V C 0.533 176.475 176.094 -0.254 0.000 1.048 180 V CA -0.689 61.550 62.300 -0.102 0.000 0.964 180 V CB 1.183 32.934 31.823 -0.120 0.000 1.004 180 V HN 0.507 nan 8.190 nan 0.000 0.466 181 E N 2.130 122.061 120.200 -0.447 0.000 2.289 181 E HA 0.225 4.575 4.350 -0.000 0.000 0.278 181 E C -0.201 176.085 176.600 -0.524 0.000 1.032 181 E CA -0.529 55.292 56.400 -0.966 0.000 0.854 181 E CB 1.025 30.269 29.700 -0.760 0.000 1.046 181 E HN 0.548 nan 8.360 nan 0.000 0.409 182 I N 4.066 124.341 120.570 -0.491 0.000 3.194 182 I HA 0.176 4.346 4.170 -0.000 0.000 0.271 182 I C 0.701 176.735 176.117 -0.139 0.000 1.150 182 I CA 0.543 61.724 61.300 -0.198 0.000 1.440 182 I CB -0.267 37.658 38.000 -0.124 0.000 1.276 182 I HN 0.533 nan 8.210 nan 0.000 0.457 183 L N -0.422 120.575 121.223 -0.377 0.000 2.359 183 L HA 0.311 4.651 4.340 -0.000 0.000 0.256 183 L C -1.856 174.746 176.870 -0.446 0.000 1.026 183 L CA -1.479 53.108 54.840 -0.422 0.000 0.828 183 L CB 2.185 43.796 42.059 -0.747 0.000 1.406 183 L HN -0.283 nan 8.230 nan 0.000 0.413 184 P HA -0.187 nan 4.420 nan 0.000 0.216 184 P C 0.894 178.251 177.300 0.094 0.000 1.150 184 P CA 1.664 64.757 63.100 -0.011 0.000 0.843 184 P CB 0.069 31.837 31.700 0.115 0.000 0.787 185 F N -3.305 116.694 119.950 0.082 0.000 2.695 185 F HA 0.425 4.952 4.527 -0.000 0.000 0.303 185 F C 0.347 176.197 175.800 0.084 0.000 1.091 185 F CA -0.709 57.343 58.000 0.088 0.000 1.300 185 F CB -0.361 38.648 39.000 0.016 0.000 1.071 185 F HN -0.259 nan 8.300 nan 0.000 0.578 186 L N 1.359 122.308 121.223 -0.456 0.000 2.372 186 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 186 L C -1.831 174.898 176.870 -0.234 0.000 0.989 186 L CA -1.157 53.499 54.840 -0.306 0.000 0.841 186 L CB 0.690 42.388 42.059 -0.602 0.000 1.225 186 L HN 0.059 nan 8.230 nan 0.000 0.414 187 Y N 4.424 124.652 120.300 -0.119 0.000 2.457 187 Y HA 0.717 5.267 4.550 -0.000 0.000 0.333 187 Y C -0.364 175.503 175.900 -0.055 0.000 1.119 187 Y CA -0.657 57.391 58.100 -0.086 0.000 1.143 187 Y CB 2.031 40.449 38.460 -0.069 0.000 1.230 187 Y HN 0.584 nan 8.280 nan 0.000 0.469 188 L N 1.272 122.523 121.223 0.046 0.000 2.354 188 L HA 1.013 5.353 4.340 -0.000 0.000 0.269 188 L C -0.336 176.582 176.870 0.081 0.000 1.005 188 L CA -0.133 54.737 54.840 0.051 0.000 0.819 188 L CB 2.069 44.129 42.059 0.002 0.000 1.311 188 L HN 0.721 nan 8.230 nan 0.000 0.423 189 G N 0.944 109.837 108.800 0.155 0.000 2.349 189 G HA2 0.470 4.430 3.960 -0.000 0.000 0.294 189 G HA3 0.470 4.430 3.960 -0.000 0.000 0.294 189 G C -1.553 173.534 174.900 0.312 0.000 1.380 189 G CA -0.082 45.192 45.100 0.289 0.000 0.811 189 G HN 0.942 nan 8.290 nan 0.000 0.519 190 S N -0.792 115.104 115.700 0.327 0.000 2.713 190 S HA 0.676 5.146 4.470 -0.000 0.000 0.277 190 S C 1.787 176.437 174.600 0.084 0.000 1.168 190 S CA 0.685 58.943 58.200 0.096 0.000 0.994 190 S CB 1.461 64.594 63.200 -0.111 0.000 1.054 190 S HN 1.999 nan 8.310 nan 0.000 0.555 191 A N 0.015 122.895 122.820 0.101 0.000 1.930 191 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 191 A C 1.940 179.517 177.584 -0.012 0.000 1.175 191 A CA 1.546 53.643 52.037 0.099 0.000 0.627 191 A CB -1.412 17.662 19.000 0.125 0.000 0.815 191 A HN 0.986 nan 8.150 nan 0.000 0.443 192 Y N 0.554 120.763 120.300 -0.152 0.000 2.145 192 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 192 Y C 2.266 178.077 175.900 -0.147 0.000 1.145 192 Y CA 2.250 60.248 58.100 -0.171 0.000 1.148 192 Y CB -0.782 37.535 38.460 -0.237 0.000 0.981 192 Y HN 0.582 nan 8.280 nan 0.000 0.507 193 H N -0.895 118.076 119.070 -0.165 0.000 2.387 193 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 193 H C 2.200 177.321 175.328 -0.345 0.000 1.099 193 H CA 0.763 56.622 56.048 -0.315 0.000 1.315 193 H CB -0.159 29.481 29.762 -0.203 0.000 1.380 193 H HN 0.443 nan 8.280 nan 0.000 0.513 194 A N 0.584 123.266 122.820 -0.229 0.000 2.168 194 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 194 A C 2.181 179.616 177.584 -0.248 0.000 1.152 194 A CA 1.256 53.084 52.037 -0.349 0.000 0.716 194 A CB -0.309 18.214 19.000 -0.795 0.000 0.794 194 A HN 0.499 nan 8.150 nan 0.000 0.465 195 S N -1.487 114.064 115.700 -0.249 0.000 2.524 195 S HA 0.165 4.635 4.470 -0.000 0.000 0.215 195 S C 0.428 174.904 174.600 -0.206 0.000 0.986 195 S CA -0.244 57.834 58.200 -0.203 0.000 0.911 195 S CB 0.127 63.222 63.200 -0.175 0.000 0.805 195 S HN 0.193 nan 8.310 nan 0.000 0.501 196 K N 2.134 122.388 120.400 -0.242 0.000 2.184 196 K HA 0.361 4.681 4.320 -0.000 0.000 0.259 196 K C 0.601 177.184 176.600 -0.029 0.000 1.119 196 K CA -0.261 55.942 56.287 -0.139 0.000 0.991 196 K CB -0.340 32.087 32.500 -0.122 0.000 1.522 196 K HN 0.308 nan 8.250 nan 0.000 0.405 197 c N 0.538 119.120 118.600 -0.031 0.000 2.413 197 c HA -0.094 4.476 4.570 -0.000 0.000 0.276 197 c C 2.344 176.450 174.090 0.026 0.000 1.236 197 c CA 0.326 56.650 56.329 -0.008 0.000 1.735 197 c CB -0.076 42.423 42.510 -0.019 0.000 2.031 197 c HN 0.720 nan 8.230 nan 0.000 0.474 198 E N -0.319 119.898 120.200 0.029 0.000 2.118 198 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 198 E C 1.856 178.489 176.600 0.055 0.000 0.992 198 E CA 1.193 57.606 56.400 0.021 0.000 0.804 198 E CB -0.281 29.418 29.700 -0.003 0.000 0.741 198 E HN 0.797 nan 8.360 nan 0.000 0.458 199 F N 0.881 120.801 119.950 -0.051 0.000 2.113 199 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 199 F C 2.184 177.940 175.800 -0.073 0.000 1.103 199 F CA 0.744 58.711 58.000 -0.055 0.000 1.248 199 F CB 0.084 39.048 39.000 -0.060 0.000 0.999 199 F HN -0.040 nan 8.300 nan 0.000 0.475 200 L N -0.272 121.069 121.223 0.196 0.000 2.131 200 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 200 L C 2.728 179.633 176.870 0.059 0.000 1.092 200 L CA 0.990 55.867 54.840 0.062 0.000 0.759 200 L CB -1.125 40.931 42.059 -0.006 0.000 0.903 200 L HN 0.197 nan 8.230 nan 0.000 0.435 201 A N 0.533 123.390 122.820 0.062 0.000 1.898 201 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 201 A C 2.003 179.659 177.584 0.121 0.000 1.181 201 A CA 1.987 54.057 52.037 0.056 0.000 0.620 201 A CB -0.788 18.224 19.000 0.020 0.000 0.819 201 A HN 0.514 nan 8.150 nan 0.000 0.442 202 N N -0.337 118.409 118.700 0.076 0.000 2.223 202 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 202 N C 1.349 176.874 175.510 0.025 0.000 1.016 202 N CA 1.088 54.163 53.050 0.042 0.000 0.863 202 N CB -0.212 38.224 38.487 -0.086 0.000 0.983 202 N HN 0.431 nan 8.380 nan 0.000 0.429 203 L N -0.553 120.691 121.223 0.034 0.000 2.509 203 L HA 0.062 4.402 4.340 -0.000 0.000 0.222 203 L C -0.171 176.667 176.870 -0.053 0.000 1.123 203 L CA 0.224 55.005 54.840 -0.098 0.000 0.856 203 L CB -0.116 41.815 42.059 -0.213 0.000 0.985 203 L HN 0.289 nan 8.230 nan 0.000 0.456 204 H N -1.313 117.712 119.070 -0.075 0.000 2.931 204 H HA -0.094 4.462 4.556 -0.000 0.000 0.290 204 H C 0.053 175.343 175.328 -0.064 0.000 1.264 204 H CA -0.073 55.944 56.048 -0.051 0.000 1.140 204 H CB -1.990 27.758 29.762 -0.024 0.000 1.343 204 H HN -0.006 nan 8.280 nan 0.000 0.403 205 I N 1.513 122.091 120.570 0.014 0.000 2.533 205 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 205 I C 1.899 178.038 176.117 0.036 0.000 1.109 205 I CA 1.447 62.734 61.300 -0.022 0.000 1.412 205 I CB 0.922 38.880 38.000 -0.069 0.000 1.396 205 I HN 0.477 nan 8.210 nan 0.000 0.543 206 T N 2.044 116.641 114.554 0.072 0.000 2.971 206 T HA 0.497 4.847 4.350 -0.000 0.000 0.252 206 T C 0.462 175.258 174.700 0.161 0.000 1.022 206 T CA -0.026 62.134 62.100 0.101 0.000 0.980 206 T CB 0.565 69.509 68.868 0.126 0.000 1.044 206 T HN 0.628 nan 8.240 nan 0.000 0.501 207 A N 0.893 123.822 122.820 0.182 0.000 2.515 207 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 207 A C -1.554 176.206 177.584 0.294 0.000 1.059 207 A CA -0.896 51.311 52.037 0.284 0.000 0.698 207 A CB 1.330 20.501 19.000 0.285 0.000 1.289 207 A HN 0.366 nan 8.150 nan 0.000 0.404 208 L N 1.786 123.226 121.223 0.362 0.000 2.356 208 L HA 0.541 4.881 4.340 -0.000 0.000 0.277 208 L C -1.120 175.840 176.870 0.151 0.000 0.996 208 L CA -0.777 54.252 54.840 0.315 0.000 0.822 208 L CB 1.863 44.154 42.059 0.388 0.000 1.256 208 L HN 0.632 nan 8.230 nan 0.000 0.413 209 L N 4.207 125.492 121.223 0.103 0.000 2.301 209 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 209 L C -0.465 176.229 176.870 -0.294 0.000 1.022 209 L CA -0.165 54.561 54.840 -0.191 0.000 0.854 209 L CB 0.858 42.904 42.059 -0.021 0.000 1.226 209 L HN 0.473 nan 8.230 nan 0.000 0.429 210 N N 3.490 121.915 118.700 -0.459 0.000 2.419 210 N HA 0.246 4.986 4.740 -0.000 0.000 0.264 210 N C 0.157 175.542 175.510 -0.207 0.000 1.031 210 N CA -0.262 52.458 53.050 -0.551 0.000 0.951 210 N CB 1.494 39.783 38.487 -0.330 0.000 1.101 210 N HN 0.405 nan 8.380 nan 0.000 0.488 211 V N 1.489 121.268 119.914 -0.225 0.000 3.578 211 V HA 0.169 4.289 4.120 -0.000 0.000 0.290 211 V C 0.871 176.983 176.094 0.031 0.000 1.376 211 V CA 0.139 62.394 62.300 -0.074 0.000 1.083 211 V CB -0.529 31.236 31.823 -0.096 0.000 0.911 211 V HN 0.557 nan 8.190 nan 0.000 0.433 212 S N 0.439 116.194 115.700 0.091 0.000 2.546 212 S HA 0.329 4.799 4.470 -0.000 0.000 0.265 212 S C 1.169 175.950 174.600 0.301 0.000 1.190 212 S CA -0.253 58.045 58.200 0.163 0.000 1.014 212 S CB 0.541 63.832 63.200 0.151 0.000 1.087 212 S HN 0.377 nan 8.310 nan 0.000 0.525 213 R N -0.403 120.271 120.500 0.290 0.000 2.476 213 R HA 0.263 4.603 4.340 -0.000 0.000 0.276 213 R C -0.177 176.436 176.300 0.523 0.000 0.941 213 R CA 0.076 56.378 56.100 0.336 0.000 1.088 213 R CB 0.473 30.865 30.300 0.152 0.000 1.216 213 R HN 0.301 nan 8.270 nan 0.000 0.533 214 R N 0.687 121.404 120.500 0.362 0.000 2.494 214 R HA 0.336 4.676 4.340 -0.000 0.000 0.305 214 R C -0.695 175.573 176.300 -0.053 0.000 0.959 214 R CA -0.373 55.845 56.100 0.196 0.000 0.864 214 R CB 2.190 32.555 30.300 0.109 0.000 1.159 214 R HN -0.161 nan 8.270 nan 0.000 0.446 215 T N 0.762 115.127 114.554 -0.316 0.000 2.909 215 T HA 0.225 4.575 4.350 -0.000 0.000 0.286 215 T C -0.175 174.370 174.700 -0.259 0.000 1.002 215 T CA -0.230 61.543 62.100 -0.545 0.000 1.074 215 T CB 1.391 69.734 68.868 -0.875 0.000 0.984 215 T HN 0.406 nan 8.240 nan 0.000 0.495 216 S N 1.237 116.807 115.700 -0.217 0.000 2.789 216 S HA 0.216 4.686 4.470 -0.000 0.000 0.286 216 S C 0.856 175.342 174.600 -0.191 0.000 1.153 216 S CA -0.687 57.425 58.200 -0.148 0.000 1.084 216 S CB 1.052 64.205 63.200 -0.079 0.000 1.036 216 S HN 0.850 nan 8.310 nan 0.000 0.484 217 E N 3.588 123.673 120.200 -0.193 0.000 2.333 217 E HA -0.096 4.254 4.350 -0.000 0.000 0.200 217 E C 0.821 177.322 176.600 -0.165 0.000 1.010 217 E CA 0.688 56.965 56.400 -0.205 0.000 0.841 217 E CB -0.023 29.585 29.700 -0.154 0.000 0.757 217 E HN 0.817 nan 8.360 nan 0.000 0.508 218 A N 0.187 122.930 122.820 -0.128 0.000 2.573 218 A HA -0.065 4.254 4.320 -0.000 0.000 0.250 218 A C 0.908 178.428 177.584 -0.105 0.000 1.049 218 A CA 0.580 52.556 52.037 -0.103 0.000 0.767 218 A CB -0.742 18.203 19.000 -0.092 0.000 0.965 218 A HN 0.576 nan 8.150 nan 0.000 0.514 219 c N 1.384 119.934 118.600 -0.083 0.000 4.167 219 c HA -0.182 4.388 4.570 -0.000 0.000 0.302 219 c C 1.466 175.515 174.090 -0.068 0.000 1.384 219 c CA 1.026 57.318 56.329 -0.063 0.000 2.041 219 c CB -2.911 39.563 42.510 -0.059 0.000 1.303 219 c HN 0.868 nan 8.230 nan 0.000 0.718 220 M N -0.141 119.393 119.600 -0.111 0.000 2.461 220 M HA -0.001 4.479 4.480 -0.000 0.000 0.255 220 M C 1.489 177.715 176.300 -0.123 0.000 1.137 220 M CA 0.818 56.026 55.300 -0.155 0.000 1.086 220 M CB 0.162 32.577 32.600 -0.309 0.000 1.356 220 M HN 0.770 nan 8.290 nan 0.000 0.487 221 T N -1.329 113.165 114.554 -0.101 0.000 2.928 221 T HA -0.012 4.338 4.350 -0.000 0.000 0.305 221 T C 0.475 175.140 174.700 -0.058 0.000 1.035 221 T CA 0.107 62.120 62.100 -0.146 0.000 1.145 221 T CB 0.184 69.009 68.868 -0.072 0.000 0.963 221 T HN 0.501 nan 8.240 nan 0.000 0.545 222 H N 0.092 119.117 119.070 -0.075 0.000 2.861 222 H HA -0.134 4.422 4.556 -0.000 0.000 0.289 222 H C -0.443 174.811 175.328 -0.123 0.000 1.176 222 H CA 0.716 56.707 56.048 -0.094 0.000 1.146 222 H CB -1.909 27.807 29.762 -0.078 0.000 1.330 222 H HN 0.607 nan 8.280 nan 0.000 0.379 223 L N 1.141 122.334 121.223 -0.051 0.000 2.410 223 L HA 0.328 4.668 4.340 -0.000 0.000 0.270 223 L C 0.658 177.538 176.870 0.017 0.000 0.983 223 L CA -0.825 53.998 54.840 -0.027 0.000 0.822 223 L CB 1.998 44.097 42.059 0.067 0.000 1.285 223 L HN 0.079 nan 8.230 nan 0.000 0.409 224 H N 2.757 121.938 119.070 0.185 0.000 3.091 224 H HA 0.042 4.598 4.556 -0.000 0.000 0.289 224 H C -1.136 174.455 175.328 0.439 0.000 0.995 224 H CA 0.552 56.763 56.048 0.272 0.000 1.461 224 H CB 0.298 30.176 29.762 0.193 0.000 1.510 224 H HN 0.378 nan 8.280 nan 0.000 0.546 225 Y N 2.994 123.482 120.300 0.315 0.000 2.446 225 Y HA 0.350 4.900 4.550 0.000 0.000 0.345 225 Y C -0.693 175.204 175.900 -0.006 0.000 0.984 225 Y CA -1.086 57.110 58.100 0.159 0.000 1.058 225 Y CB 1.459 39.955 38.460 0.059 0.000 1.220 225 Y HN 0.504 nan 8.280 nan 0.000 0.455 226 K N 5.064 124.997 120.400 -0.779 0.000 2.535 226 K HA 0.331 4.651 4.320 -0.000 0.000 0.250 226 K C -2.487 173.665 176.600 -0.747 0.000 0.948 226 K CA -0.435 55.384 56.287 -0.781 0.000 0.796 226 K CB 0.862 32.518 32.500 -1.407 0.000 1.216 226 K HN 0.607 nan 8.250 nan 0.000 0.432 227 W N 7.505 128.447 121.300 -0.598 0.000 2.417 227 W HA 0.525 5.185 4.660 -0.000 0.000 0.315 227 W C -1.299 175.032 176.519 -0.313 0.000 1.045 227 W CA -1.463 55.623 57.345 -0.431 0.000 1.221 227 W CB 0.654 30.034 29.460 -0.133 0.000 1.309 227 W HN 0.520 nan 8.180 nan 0.000 0.453 228 I N 9.903 130.366 120.570 -0.178 0.000 2.750 228 I HA 0.151 4.321 4.170 -0.000 0.000 0.279 228 I C -1.829 174.067 176.117 -0.369 0.000 1.206 228 I CA -1.858 59.216 61.300 -0.375 0.000 1.101 228 I CB 1.024 38.822 38.000 -0.337 0.000 1.431 228 I HN 0.098 nan 8.210 nan 0.000 0.551 229 P HA 0.012 nan 4.420 nan 0.000 0.261 229 P C -0.561 176.618 177.300 -0.203 0.000 1.183 229 P CA 0.383 63.237 63.100 -0.410 0.000 0.761 229 P CB 1.364 32.642 31.700 -0.705 0.000 0.785 230 V N 3.816 123.697 119.914 -0.055 0.000 2.653 230 V HA 0.137 4.257 4.120 -0.000 0.000 0.298 230 V C 0.436 176.587 176.094 0.097 0.000 1.097 230 V CA -0.797 61.519 62.300 0.027 0.000 0.908 230 V CB 1.687 33.533 31.823 0.037 0.000 1.024 230 V HN 0.640 nan 8.190 nan 0.000 0.435 231 E N 2.453 122.711 120.200 0.097 0.000 2.390 231 E HA 0.193 4.543 4.350 -0.000 0.000 0.261 231 E C -0.505 176.197 176.600 0.170 0.000 1.076 231 E CA -0.500 55.961 56.400 0.101 0.000 0.905 231 E CB 1.190 30.918 29.700 0.047 0.000 0.984 231 E HN 0.590 nan 8.360 nan 0.000 0.427 232 D N 2.039 122.513 120.400 0.125 0.000 2.558 232 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 232 D C -1.337 174.892 176.300 -0.118 0.000 1.143 232 D CA 0.066 54.120 54.000 0.090 0.000 1.010 232 D CB -0.086 40.775 40.800 0.102 0.000 1.068 232 D HN 0.401 nan 8.370 nan 0.000 0.511 233 S N 1.671 117.212 115.700 -0.265 0.000 2.588 233 S HA 0.194 4.664 4.470 -0.000 0.000 0.275 233 S C 1.085 175.335 174.600 -0.583 0.000 1.130 233 S CA -0.784 57.213 58.200 -0.337 0.000 0.855 233 S CB 0.832 63.891 63.200 -0.235 0.000 1.116 233 S HN 0.475 nan 8.310 nan 0.000 0.472 234 H N 1.799 120.516 119.070 -0.589 0.000 2.491 234 H HA -0.007 4.549 4.556 -0.000 0.000 0.290 234 H C 1.698 176.835 175.328 -0.318 0.000 1.050 234 H CA 1.803 57.450 56.048 -0.668 0.000 1.309 234 H CB -1.306 27.832 29.762 -1.041 0.000 1.392 234 H HN 0.675 nan 8.280 nan 0.000 0.554 235 T N -1.215 112.844 114.554 -0.825 0.000 2.951 235 T HA 0.259 4.609 4.350 -0.000 0.000 0.268 235 T C 1.259 175.838 174.700 -0.201 0.000 1.073 235 T CA 0.350 62.170 62.100 -0.467 0.000 1.134 235 T CB -0.503 68.114 68.868 -0.420 0.000 0.884 235 T HN 0.542 nan 8.240 nan 0.000 0.479 236 A N 2.146 124.884 122.820 -0.137 0.000 2.440 236 A HA 0.387 4.707 4.320 -0.000 0.000 0.251 236 A C 0.101 177.783 177.584 0.164 0.000 1.089 236 A CA -0.449 51.620 52.037 0.054 0.000 0.779 236 A CB -0.011 19.095 19.000 0.177 0.000 1.022 236 A HN 0.404 nan 8.150 nan 0.000 0.492 237 D N 2.461 122.892 120.400 0.052 0.000 2.347 237 D HA 0.252 4.892 4.640 -0.000 0.000 0.235 237 D C 0.283 176.522 176.300 -0.101 0.000 1.149 237 D CA -0.126 53.847 54.000 -0.044 0.000 0.850 237 D CB 0.662 41.382 40.800 -0.133 0.000 1.061 237 D HN 0.414 nan 8.370 nan 0.000 0.487 238 I N 2.657 123.123 120.570 -0.173 0.000 4.139 238 I HA -0.096 4.074 4.170 -0.000 0.000 0.320 238 I C 1.735 177.606 176.117 -0.410 0.000 1.290 238 I CA 0.209 61.354 61.300 -0.257 0.000 1.253 238 I CB 0.228 37.833 38.000 -0.658 0.000 1.122 238 I HN 0.371 nan 8.210 nan 0.000 0.421 239 S N 0.303 115.523 115.700 -0.800 0.000 2.423 239 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 239 S C 1.970 175.952 174.600 -1.029 0.000 1.014 239 S CA 1.196 58.365 58.200 -1.719 0.000 0.965 239 S CB -0.687 61.828 63.200 -1.143 0.000 0.785 239 S HN 0.573 nan 8.310 nan 0.000 0.495 240 S N 0.533 115.866 115.700 -0.611 0.000 2.561 240 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 240 S C 1.060 175.459 174.600 -0.336 0.000 0.977 240 S CA 0.356 58.287 58.200 -0.448 0.000 0.926 240 S CB -0.794 62.136 63.200 -0.450 0.000 0.769 240 S HN 0.821 nan 8.310 nan 0.000 0.533 241 H N -0.884 118.115 119.070 -0.118 0.000 2.652 241 H HA 0.369 4.925 4.556 -0.000 0.000 0.274 241 H C 0.709 176.114 175.328 0.127 0.000 1.021 241 H CA -0.347 55.696 56.048 -0.009 0.000 1.187 241 H CB 0.119 29.861 29.762 -0.034 0.000 1.505 241 H HN 0.258 nan 8.280 nan 0.000 0.530 242 F N 1.432 121.320 119.950 -0.102 0.000 2.095 242 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 242 F C 2.550 178.326 175.800 -0.039 0.000 1.104 242 F CA 1.351 59.255 58.000 -0.161 0.000 1.232 242 F CB -0.690 38.031 39.000 -0.464 0.000 0.987 242 F HN 0.211 nan 8.300 nan 0.000 0.475 243 Q N 0.527 120.446 119.800 0.199 0.000 2.030 243 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 243 Q C 2.258 178.340 176.000 0.138 0.000 0.986 243 Q CA 2.104 58.001 55.803 0.156 0.000 0.843 243 Q CB -0.587 28.225 28.738 0.123 0.000 0.904 243 Q HN 0.531 nan 8.270 nan 0.000 0.420 244 E N -1.018 119.258 120.200 0.126 0.000 2.049 244 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 244 E C 1.783 178.455 176.600 0.119 0.000 1.007 244 E CA 1.259 57.720 56.400 0.101 0.000 0.809 244 E CB -0.283 29.452 29.700 0.059 0.000 0.749 244 E HN 0.416 nan 8.360 nan 0.000 0.450 245 A N 1.087 123.968 122.820 0.100 0.000 1.892 245 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 245 A C 2.215 179.905 177.584 0.176 0.000 1.188 245 A CA 1.692 53.788 52.037 0.099 0.000 0.631 245 A CB -0.760 18.260 19.000 0.034 0.000 0.822 245 A HN 0.379 nan 8.150 nan 0.000 0.447 246 I N -0.277 120.404 120.570 0.185 0.000 2.286 246 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 246 I C 1.824 178.091 176.117 0.250 0.000 1.115 246 I CA 1.427 62.900 61.300 0.288 0.000 1.392 246 I CB -0.450 37.693 38.000 0.238 0.000 1.065 246 I HN 0.295 nan 8.210 nan 0.000 0.418 247 D N 0.573 121.083 120.400 0.183 0.000 2.117 247 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 247 D C 1.937 178.317 176.300 0.132 0.000 0.987 247 D CA 1.244 55.326 54.000 0.137 0.000 0.829 247 D CB -0.339 40.530 40.800 0.114 0.000 0.961 247 D HN 0.220 nan 8.370 nan 0.000 0.460 248 F N 1.651 121.615 119.950 0.023 0.000 2.069 248 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 248 F C 2.265 178.056 175.800 -0.015 0.000 1.113 248 F CA 1.174 59.170 58.000 -0.007 0.000 1.214 248 F CB -0.379 38.611 39.000 -0.017 0.000 0.978 248 F HN -0.138 nan 8.300 nan 0.000 0.474 249 I N -0.013 120.590 120.570 0.056 0.000 2.286 249 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 249 I C 1.973 178.019 176.117 -0.119 0.000 1.115 249 I CA 1.552 62.797 61.300 -0.092 0.000 1.392 249 I CB -0.596 37.269 38.000 -0.226 0.000 1.065 249 I HN 0.123 nan 8.210 nan 0.000 0.418 250 D N -0.012 120.392 120.400 0.006 0.000 2.219 250 D HA -0.161 4.479 4.640 -0.000 0.000 0.205 250 D C 2.171 178.374 176.300 -0.163 0.000 0.970 250 D CA 0.899 54.875 54.000 -0.039 0.000 0.851 250 D CB -0.212 40.621 40.800 0.057 0.000 0.943 250 D HN 0.393 nan 8.370 nan 0.000 0.488 251 C N 0.261 119.445 119.300 -0.194 0.000 2.436 251 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 251 C C 2.845 177.645 174.990 -0.317 0.000 1.241 251 C CA 0.554 59.422 59.018 -0.250 0.000 1.721 251 C CB -0.928 26.632 27.740 -0.299 0.000 2.043 251 C HN 0.106 nan 8.230 nan 0.000 0.472 252 V N 1.452 121.119 119.914 -0.412 0.000 2.324 252 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 252 V C 2.762 178.720 176.094 -0.227 0.000 1.060 252 V CA 2.447 64.552 62.300 -0.324 0.000 1.042 252 V CB -0.950 30.698 31.823 -0.291 0.000 0.650 252 V HN 0.564 nan 8.190 nan 0.000 0.450 253 R N -0.025 120.288 120.500 -0.313 0.000 2.094 253 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 253 R C 2.358 178.469 176.300 -0.315 0.000 1.137 253 R CA 2.312 58.102 56.100 -0.517 0.000 0.943 253 R CB -0.281 29.472 30.300 -0.911 0.000 0.850 253 R HN 0.663 nan 8.270 nan 0.000 0.433 254 E N 0.348 120.400 120.200 -0.247 0.000 2.058 254 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 254 E C 1.652 178.177 176.600 -0.125 0.000 0.997 254 E CA 1.326 57.627 56.400 -0.165 0.000 0.801 254 E CB -0.063 29.555 29.700 -0.137 0.000 0.746 254 E HN 0.334 nan 8.360 nan 0.000 0.450 255 K N 0.152 120.472 120.400 -0.135 0.000 2.611 255 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 255 K C 0.813 177.380 176.600 -0.054 0.000 1.026 255 K CA 0.460 56.692 56.287 -0.092 0.000 1.063 255 K CB 0.011 32.438 32.500 -0.122 0.000 0.839 255 K HN 0.279 nan 8.250 nan 0.000 0.505 256 G N 1.494 110.256 108.800 -0.065 0.000 2.283 256 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.280 256 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.280 256 G C 0.388 175.308 174.900 0.033 0.000 1.029 256 G CA 0.314 45.404 45.100 -0.016 0.000 0.840 256 G HN 0.531 nan 8.290 nan 0.000 0.505 257 G N -1.128 107.689 108.800 0.028 0.000 2.702 257 G HA2 0.729 4.689 3.960 -0.000 0.000 0.254 257 G HA3 0.729 4.689 3.960 -0.000 0.000 0.254 257 G C -0.350 174.627 174.900 0.128 0.000 1.380 257 G CA -0.766 44.379 45.100 0.075 0.000 1.042 257 G HN 0.431 nan 8.290 nan 0.000 0.557 258 K N -0.305 120.171 120.400 0.127 0.000 2.507 258 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 258 K C -1.245 175.432 176.600 0.128 0.000 0.943 258 K CA -0.575 55.809 56.287 0.162 0.000 0.794 258 K CB 2.652 35.224 32.500 0.121 0.000 1.188 258 K HN 0.296 nan 8.250 nan 0.000 0.428 259 V N 2.158 122.165 119.914 0.155 0.000 2.532 259 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 259 V C -0.528 175.668 176.094 0.168 0.000 1.041 259 V CA -1.105 61.286 62.300 0.152 0.000 0.926 259 V CB 1.369 33.280 31.823 0.146 0.000 0.992 259 V HN 0.599 nan 8.190 nan 0.000 0.457 260 L N 5.582 126.908 121.223 0.172 0.000 2.297 260 L HA 0.557 4.897 4.340 -0.000 0.000 0.277 260 L C -0.303 176.706 176.870 0.232 0.000 1.040 260 L CA 0.018 54.964 54.840 0.177 0.000 0.867 260 L CB 1.012 43.133 42.059 0.103 0.000 1.244 260 L HN 0.480 nan 8.230 nan 0.000 0.433 261 V N 6.247 126.260 119.914 0.165 0.000 2.508 261 V HA 0.330 4.450 4.120 -0.000 0.000 0.281 261 V C 0.286 176.475 176.094 0.158 0.000 1.041 261 V CA -0.167 62.202 62.300 0.114 0.000 1.016 261 V CB -0.038 31.804 31.823 0.031 0.000 0.984 261 V HN 0.924 nan 8.190 nan 0.000 0.478 262 H N 2.475 121.568 119.070 0.039 0.000 2.985 262 H HA 0.852 5.408 4.556 -0.000 0.000 0.360 262 H C -0.845 174.515 175.328 0.054 0.000 1.221 262 H CA -0.740 55.341 56.048 0.054 0.000 1.121 262 H CB 2.103 31.904 29.762 0.065 0.000 1.854 262 H HN 0.593 nan 8.280 nan 0.000 0.551 263 S N -0.013 115.738 115.700 0.084 0.000 2.625 263 S HA 0.155 4.625 4.470 -0.000 0.000 0.271 263 S C 0.685 175.365 174.600 0.133 0.000 1.161 263 S CA -0.651 57.584 58.200 0.058 0.000 0.820 263 S CB 2.696 65.929 63.200 0.055 0.000 1.137 263 S HN 0.715 nan 8.310 nan 0.000 0.470 264 E N 1.481 121.751 120.200 0.117 0.000 2.119 264 E HA -0.262 4.088 4.350 -0.000 0.000 0.221 264 E C 1.821 178.470 176.600 0.081 0.000 1.062 264 E CA 2.834 59.295 56.400 0.103 0.000 0.894 264 E CB -0.651 29.102 29.700 0.087 0.000 0.785 264 E HN 0.824 nan 8.360 nan 0.000 0.472 265 A N -1.901 120.965 122.820 0.076 0.000 2.197 265 A HA 0.423 4.743 4.320 -0.000 0.000 0.210 265 A C 1.574 179.201 177.584 0.072 0.000 1.180 265 A CA 0.867 52.939 52.037 0.057 0.000 0.846 265 A CB -0.042 18.991 19.000 0.055 0.000 0.884 265 A HN 0.614 nan 8.150 nan 0.000 0.487 266 G N -0.554 108.304 108.800 0.097 0.000 2.225 266 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.264 266 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.264 266 G C 0.497 175.456 174.900 0.098 0.000 1.060 266 G CA 0.676 45.842 45.100 0.110 0.000 0.833 266 G HN 0.471 nan 8.290 nan 0.000 0.498 267 I N -1.310 119.321 120.570 0.102 0.000 4.033 267 I HA 0.144 4.313 4.170 -0.000 0.000 0.296 267 I C 2.181 178.383 176.117 0.142 0.000 1.210 267 I CA 1.028 62.393 61.300 0.107 0.000 1.341 267 I CB 0.321 38.380 38.000 0.098 0.000 1.369 267 I HN 0.268 nan 8.210 nan 0.000 0.453 268 S N 0.533 116.331 115.700 0.164 0.000 2.541 268 S HA 0.137 4.607 4.470 -0.000 0.000 0.219 268 S C 2.012 176.775 174.600 0.272 0.000 1.025 268 S CA 0.295 58.639 58.200 0.241 0.000 0.917 268 S CB 0.091 63.436 63.200 0.243 0.000 0.859 268 S HN 0.102 nan 8.310 nan 0.000 0.584 269 R N 1.319 121.958 120.500 0.233 0.000 2.070 269 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 269 R C 2.799 179.117 176.300 0.031 0.000 1.147 269 R CA 1.881 58.055 56.100 0.124 0.000 0.924 269 R CB -0.723 29.648 30.300 0.117 0.000 0.827 269 R HN 0.593 nan 8.270 nan 0.000 0.431 270 S N 1.033 116.756 115.700 0.038 0.000 2.374 270 S HA -0.076 4.393 4.470 -0.000 0.000 0.227 270 S C -0.917 173.692 174.600 0.014 0.000 1.037 270 S CA 1.209 59.416 58.200 0.012 0.000 1.024 270 S CB -1.295 61.933 63.200 0.046 0.000 0.861 270 S HN 0.220 nan 8.310 nan 0.000 0.456 271 P HA 0.051 nan 4.420 nan 0.000 0.222 271 P C 1.209 178.532 177.300 0.039 0.000 1.153 271 P CA 1.115 64.239 63.100 0.040 0.000 0.798 271 P CB -0.434 31.299 31.700 0.055 0.000 0.796 272 T N 0.570 115.152 114.554 0.046 0.000 2.708 272 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 272 T C 1.868 176.471 174.700 -0.161 0.000 1.037 272 T CA 1.190 63.301 62.100 0.019 0.000 1.146 272 T CB -0.751 68.119 68.868 0.003 0.000 0.865 272 T HN -0.034 nan 8.240 nan 0.000 0.435 273 I N 1.174 121.621 120.570 -0.206 0.000 2.163 273 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 273 I C 2.677 178.674 176.117 -0.200 0.000 1.085 273 I CA 0.993 62.103 61.300 -0.316 0.000 1.347 273 I CB -0.658 37.232 38.000 -0.183 0.000 1.044 273 I HN 0.325 nan 8.210 nan 0.000 0.408 274 C N -0.392 118.861 119.300 -0.080 0.000 2.425 274 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 274 C C 2.862 177.871 174.990 0.031 0.000 1.280 274 C CA 0.720 59.734 59.018 -0.007 0.000 1.744 274 C CB -0.986 26.752 27.740 -0.003 0.000 1.989 274 C HN 0.489 nan 8.230 nan 0.000 0.491 275 M N 1.036 120.643 119.600 0.013 0.000 2.086 275 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 275 M C 2.566 178.883 176.300 0.029 0.000 1.067 275 M CA 2.001 57.344 55.300 0.072 0.000 1.116 275 M CB -0.478 32.204 32.600 0.137 0.000 1.348 275 M HN 0.427 nan 8.290 nan 0.000 0.407 276 A N -0.641 122.088 122.820 -0.153 0.000 1.917 276 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 276 A C 1.989 179.556 177.584 -0.028 0.000 1.182 276 A CA 1.740 53.636 52.037 -0.235 0.000 0.633 276 A CB -1.203 17.007 19.000 -1.316 0.000 0.819 276 A HN 0.603 nan 8.150 nan 0.000 0.448 277 Y N 0.499 120.709 120.300 -0.151 0.000 2.145 277 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 277 Y C 2.066 177.907 175.900 -0.099 0.000 1.145 277 Y CA 1.921 59.973 58.100 -0.081 0.000 1.148 277 Y CB -0.308 38.110 38.460 -0.070 0.000 0.981 277 Y HN 0.224 nan 8.280 nan 0.000 0.507 278 L N -0.652 120.521 121.223 -0.084 0.000 2.079 278 L HA -0.310 4.030 4.340 -0.000 0.000 0.210 278 L C 2.458 179.130 176.870 -0.330 0.000 1.081 278 L CA 1.688 56.314 54.840 -0.356 0.000 0.752 278 L CB -0.590 41.274 42.059 -0.325 0.000 0.896 278 L HN 0.381 nan 8.230 nan 0.000 0.433 279 M N -0.571 118.979 119.600 -0.083 0.000 2.099 279 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 279 M C 2.361 178.615 176.300 -0.078 0.000 1.067 279 M CA 1.601 56.901 55.300 0.000 0.000 1.124 279 M CB -0.271 32.396 32.600 0.111 0.000 1.353 279 M HN -0.005 nan 8.290 nan 0.000 0.410 280 K N 0.368 120.719 120.400 -0.081 0.000 2.103 280 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 280 K C 1.872 178.346 176.600 -0.210 0.000 1.052 280 K CA 1.907 58.133 56.287 -0.102 0.000 0.945 280 K CB -0.256 32.254 32.500 0.017 0.000 0.722 280 K HN 0.440 nan 8.250 nan 0.000 0.443 281 T N -3.042 111.273 114.554 -0.398 0.000 3.014 281 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 281 T C 1.176 175.698 174.700 -0.298 0.000 1.060 281 T CA -0.093 61.775 62.100 -0.387 0.000 1.040 281 T CB 0.205 68.695 68.868 -0.629 0.000 0.971 281 T HN -0.096 nan 8.240 nan 0.000 0.497 282 K N 0.414 120.601 120.400 -0.355 0.000 2.413 282 K HA 0.271 4.591 4.320 -0.000 0.000 0.204 282 K C 0.219 176.763 176.600 -0.094 0.000 1.041 282 K CA 0.052 56.139 56.287 -0.334 0.000 1.082 282 K CB 0.684 32.702 32.500 -0.803 0.000 0.871 282 K HN 0.202 nan 8.250 nan 0.000 0.535 283 Q N -0.800 118.968 119.800 -0.053 0.000 2.348 283 Q HA -0.169 4.171 4.340 -0.000 0.000 0.221 283 Q C -0.214 175.916 176.000 0.216 0.000 0.735 283 Q CA 0.817 56.657 55.803 0.061 0.000 1.351 283 Q CB -2.546 26.228 28.738 0.060 0.000 1.640 283 Q HN 0.368 nan 8.270 nan 0.000 0.667 284 F N 0.871 120.783 119.950 -0.064 0.000 2.545 284 F HA 0.059 4.586 4.527 -0.000 0.000 0.348 284 F C 1.501 177.295 175.800 -0.010 0.000 1.163 284 F CA -0.432 57.544 58.000 -0.041 0.000 1.331 284 F CB 0.453 39.421 39.000 -0.055 0.000 1.138 284 F HN -0.108 nan 8.300 nan 0.000 0.602 285 R N 1.875 122.471 120.500 0.160 0.000 2.532 285 R HA 0.151 4.491 4.340 -0.000 0.000 0.272 285 R C 0.911 177.303 176.300 0.153 0.000 1.032 285 R CA -0.840 55.325 56.100 0.109 0.000 1.089 285 R CB 0.817 31.148 30.300 0.052 0.000 1.098 285 R HN 0.568 nan 8.270 nan 0.000 0.526 286 L N 2.486 123.796 121.223 0.145 0.000 2.051 286 L HA -0.265 4.075 4.340 -0.000 0.000 0.214 286 L C 2.106 179.101 176.870 0.208 0.000 1.076 286 L CA 2.016 56.968 54.840 0.186 0.000 0.758 286 L CB -0.403 41.748 42.059 0.154 0.000 0.890 286 L HN 0.544 nan 8.230 nan 0.000 0.433 287 K N 0.004 120.490 120.400 0.144 0.000 2.057 287 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 287 K C 1.999 178.706 176.600 0.178 0.000 1.049 287 K CA 2.038 58.413 56.287 0.147 0.000 0.931 287 K CB -0.110 32.436 32.500 0.077 0.000 0.714 287 K HN 0.612 nan 8.250 nan 0.000 0.440 288 E N -0.173 120.090 120.200 0.105 0.000 2.107 288 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 288 E C 1.981 178.692 176.600 0.184 0.000 0.982 288 E CA 0.910 57.323 56.400 0.022 0.000 0.809 288 E CB -0.095 29.470 29.700 -0.225 0.000 0.756 288 E HN 0.308 nan 8.360 nan 0.000 0.459 289 A N 1.093 124.100 122.820 0.311 0.000 1.902 289 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 289 A C 1.979 179.759 177.584 0.326 0.000 1.181 289 A CA 1.054 53.330 52.037 0.398 0.000 0.623 289 A CB -0.694 18.494 19.000 0.315 0.000 0.818 289 A HN 0.307 nan 8.150 nan 0.000 0.443 290 F N 1.179 121.238 119.950 0.182 0.000 2.102 290 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 290 F C 1.862 177.743 175.800 0.135 0.000 1.105 290 F CA 2.098 60.186 58.000 0.146 0.000 1.239 290 F CB -0.089 38.980 39.000 0.116 0.000 0.991 290 F HN 0.245 nan 8.300 nan 0.000 0.474 291 D N -0.938 119.576 120.400 0.191 0.000 2.117 291 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 291 D C 2.027 178.338 176.300 0.018 0.000 0.982 291 D CA 1.402 55.450 54.000 0.079 0.000 0.828 291 D CB -0.908 39.974 40.800 0.137 0.000 0.967 291 D HN 0.393 nan 8.370 nan 0.000 0.464 292 Y N 1.555 121.857 120.300 0.003 0.000 2.114 292 Y HA -0.214 4.336 4.550 -0.000 0.000 0.282 292 Y C 2.249 178.126 175.900 -0.038 0.000 1.165 292 Y CA 1.470 59.585 58.100 0.025 0.000 1.148 292 Y CB -0.281 38.281 38.460 0.170 0.000 0.972 292 Y HN -0.090 nan 8.280 nan 0.000 0.504 293 I N -0.324 120.261 120.570 0.025 0.000 2.500 293 I HA -0.215 3.955 4.170 -0.000 0.000 0.252 293 I C 2.474 178.450 176.117 -0.235 0.000 1.142 293 I CA 0.834 62.070 61.300 -0.107 0.000 1.451 293 I CB -0.373 37.594 38.000 -0.055 0.000 1.093 293 I HN 0.091 nan 8.210 nan 0.000 0.430 294 K N 1.183 121.378 120.400 -0.341 0.000 2.097 294 K HA -0.201 4.118 4.320 -0.000 0.000 0.206 294 K C 1.951 178.437 176.600 -0.190 0.000 1.049 294 K CA 1.629 57.710 56.287 -0.343 0.000 0.933 294 K CB -0.152 32.082 32.500 -0.443 0.000 0.717 294 K HN 0.430 nan 8.250 nan 0.000 0.442 295 Q N -0.220 119.471 119.800 -0.182 0.000 2.226 295 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 295 Q C 1.829 177.729 176.000 -0.167 0.000 0.975 295 Q CA 1.174 56.883 55.803 -0.156 0.000 0.866 295 Q CB 0.078 28.709 28.738 -0.178 0.000 0.915 295 Q HN 0.289 nan 8.270 nan 0.000 0.440 296 R N -0.256 120.119 120.500 -0.208 0.000 2.237 296 R HA 0.186 4.525 4.340 -0.000 0.000 0.195 296 R C 0.780 177.010 176.300 -0.116 0.000 0.956 296 R CA 0.167 56.160 56.100 -0.178 0.000 1.029 296 R CB 0.449 30.608 30.300 -0.235 0.000 0.972 296 R HN -0.072 nan 8.270 nan 0.000 0.493 297 R N 1.813 122.248 120.500 -0.108 0.000 2.850 297 R HA 0.081 4.421 4.340 -0.000 0.000 0.266 297 R C 0.592 176.855 176.300 -0.061 0.000 1.782 297 R CA 0.035 56.099 56.100 -0.060 0.000 1.310 297 R CB 0.943 31.218 30.300 -0.043 0.000 1.337 297 R HN 0.145 nan 8.270 nan 0.000 0.546 298 S N 3.303 118.978 115.700 -0.041 0.000 2.392 298 S HA -0.288 4.182 4.470 -0.000 0.000 0.232 298 S C 1.814 176.416 174.600 0.004 0.000 1.041 298 S CA 1.712 59.898 58.200 -0.025 0.000 1.026 298 S CB -0.299 62.899 63.200 -0.003 0.000 0.845 298 S HN 0.749 nan 8.310 nan 0.000 0.465 299 M N 0.815 120.427 119.600 0.021 0.000 2.632 299 M HA 0.256 4.736 4.480 -0.000 0.000 0.256 299 M C 0.469 176.806 176.300 0.061 0.000 1.080 299 M CA 0.211 55.539 55.300 0.046 0.000 1.084 299 M CB -0.889 31.741 32.600 0.048 0.000 1.439 299 M HN 0.007 nan 8.290 nan 0.000 0.509 300 V N 2.090 122.021 119.914 0.027 0.000 2.644 300 V HA 0.001 4.121 4.120 -0.000 0.000 0.305 300 V C 0.415 176.597 176.094 0.147 0.000 1.053 300 V CA 0.749 63.072 62.300 0.038 0.000 1.186 300 V CB 0.728 32.500 31.823 -0.086 0.000 0.895 300 V HN 0.605 nan 8.190 nan 0.000 0.490 301 S N 6.727 122.555 115.700 0.214 0.000 2.333 301 S HA 0.368 4.838 4.470 -0.000 0.000 0.250 301 S C -2.924 171.828 174.600 0.253 0.000 0.959 301 S CA -0.927 57.450 58.200 0.295 0.000 1.037 301 S CB 1.440 64.772 63.200 0.219 0.000 1.215 301 S HN 0.517 nan 8.310 nan 0.000 0.410 302 P HA 0.227 nan 4.420 nan 0.000 0.271 302 P C -0.391 177.027 177.300 0.196 0.000 1.216 302 P CA -0.353 62.930 63.100 0.305 0.000 0.771 302 P CB 0.280 32.199 31.700 0.366 0.000 0.864 303 N N 2.274 121.014 118.700 0.067 0.000 2.374 303 N HA -0.120 4.620 4.740 -0.000 0.000 0.241 303 N C 0.784 176.244 175.510 -0.084 0.000 1.262 303 N CA -0.092 52.899 53.050 -0.099 0.000 0.880 303 N CB -0.277 37.977 38.487 -0.388 0.000 1.105 303 N HN 0.448 nan 8.380 nan 0.000 0.438 304 F N -1.161 118.767 119.950 -0.036 0.000 2.236 304 F HA 0.067 4.594 4.527 -0.000 0.000 0.302 304 F C 1.837 177.652 175.800 0.024 0.000 1.073 304 F CA 1.051 59.045 58.000 -0.010 0.000 1.336 304 F CB -0.917 38.056 39.000 -0.046 0.000 1.040 304 F HN 0.466 nan 8.300 nan 0.000 0.507 305 G N 0.323 108.715 108.800 -0.679 0.000 2.394 305 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 305 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 305 G C 1.695 176.611 174.900 0.027 0.000 1.176 305 G CA 0.715 45.604 45.100 -0.350 0.000 0.786 305 G HN 0.506 nan 8.290 nan 0.000 0.533 306 F N -0.175 119.740 119.950 -0.059 0.000 2.134 306 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 306 F C 2.727 178.583 175.800 0.092 0.000 1.097 306 F CA 1.123 59.144 58.000 0.036 0.000 1.264 306 F CB -0.125 38.919 39.000 0.072 0.000 1.001 306 F HN 0.141 nan 8.300 nan 0.000 0.479 307 M N 1.117 120.887 119.600 0.284 0.000 2.159 307 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 307 M C 2.124 178.531 176.300 0.179 0.000 1.063 307 M CA 1.866 57.294 55.300 0.212 0.000 1.110 307 M CB -1.092 31.596 32.600 0.146 0.000 1.374 307 M HN 0.038 nan 8.290 nan 0.000 0.411 308 G N -0.649 108.250 108.800 0.165 0.000 2.433 308 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 308 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 308 G C 1.403 176.381 174.900 0.130 0.000 1.186 308 G CA 0.836 46.018 45.100 0.137 0.000 0.779 308 G HN 0.615 nan 8.290 nan 0.000 0.543 309 Q N -0.171 119.710 119.800 0.134 0.000 2.170 309 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 309 Q C 2.622 178.709 176.000 0.145 0.000 0.976 309 Q CA 0.718 56.568 55.803 0.078 0.000 0.858 309 Q CB -0.242 28.497 28.738 0.001 0.000 0.907 309 Q HN 0.449 nan 8.270 nan 0.000 0.433 310 L N 0.072 121.439 121.223 0.240 0.000 2.093 310 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 310 L C 2.220 179.257 176.870 0.279 0.000 1.085 310 L CA 0.847 55.895 54.840 0.347 0.000 0.755 310 L CB -0.370 41.881 42.059 0.319 0.000 0.904 310 L HN 0.256 nan 8.230 nan 0.000 0.435 311 L N -0.597 120.738 121.223 0.186 0.000 2.017 311 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 311 L C 2.728 179.669 176.870 0.118 0.000 1.073 311 L CA 1.404 56.323 54.840 0.132 0.000 0.745 311 L CB -0.467 41.650 42.059 0.096 0.000 0.894 311 L HN 0.336 nan 8.230 nan 0.000 0.432 312 Q N -1.009 118.861 119.800 0.118 0.000 2.124 312 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 312 Q C 2.258 178.334 176.000 0.128 0.000 0.977 312 Q CA 1.607 57.465 55.803 0.092 0.000 0.850 312 Q CB -0.165 28.613 28.738 0.066 0.000 0.901 312 Q HN 0.456 nan 8.270 nan 0.000 0.429 313 Y N 1.416 121.742 120.300 0.044 0.000 2.224 313 Y HA -0.203 4.347 4.550 -0.000 0.000 0.289 313 Y C 2.029 177.983 175.900 0.089 0.000 1.146 313 Y CA 1.952 60.096 58.100 0.074 0.000 1.182 313 Y CB -0.177 38.391 38.460 0.180 0.000 0.983 313 Y HN 0.238 nan 8.280 nan 0.000 0.524 314 E N -0.318 119.916 120.200 0.057 0.000 2.023 314 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 314 E C 2.355 178.913 176.600 -0.070 0.000 1.003 314 E CA 2.064 58.446 56.400 -0.030 0.000 0.809 314 E CB -0.238 29.496 29.700 0.056 0.000 0.755 314 E HN 0.576 nan 8.360 nan 0.000 0.449 315 S N 0.532 116.220 115.700 -0.020 0.000 2.387 315 S HA -0.242 4.228 4.470 -0.000 0.000 0.230 315 S C 1.758 176.328 174.600 -0.050 0.000 1.035 315 S CA 1.631 59.818 58.200 -0.022 0.000 1.014 315 S CB -0.516 62.686 63.200 0.003 0.000 0.836 315 S HN 0.349 nan 8.310 nan 0.000 0.466 316 E N 1.383 121.540 120.200 -0.072 0.000 2.150 316 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 316 E C 2.054 178.574 176.600 -0.133 0.000 0.985 316 E CA 1.401 57.751 56.400 -0.083 0.000 0.814 316 E CB -0.354 29.316 29.700 -0.050 0.000 0.752 316 E HN 0.920 nan 8.360 nan 0.000 0.466 317 I N -2.166 118.265 120.570 -0.231 0.000 4.057 317 I HA 0.217 4.387 4.170 -0.000 0.000 0.334 317 I C 0.222 176.258 176.117 -0.135 0.000 1.308 317 I CA -0.123 61.047 61.300 -0.216 0.000 1.125 317 I CB 0.353 38.127 38.000 -0.377 0.000 1.034 317 I HN -0.145 nan 8.210 nan 0.000 0.401 318 L N 1.197 122.357 121.223 -0.105 0.000 2.319 318 L HA 0.662 5.002 4.340 -0.000 0.000 0.267 318 L C -2.073 174.774 176.870 -0.039 0.000 1.011 318 L CA -1.906 52.898 54.840 -0.059 0.000 0.818 318 L CB 0.909 42.942 42.059 -0.043 0.000 1.316 318 L HN -0.124 nan 8.230 nan 0.000 0.432 319 P HA 0.000 nan 4.420 nan 0.000 0.216 319 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 319 P CB 0.000 31.692 31.700 -0.013 0.000 0.726