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 2nxp_1_G DATA FIRST_RESID 198 DATA SEQUENCE VSAVLSAYNQ QGDPTXYEEY YSGLKHFIEC SLDCHRAELS QLFYPLFVHX DATA SEQUENCE YLELVYNQHE NEAKSFFEKF HGDQECYYQD DLRVLSSLTK KEHXKGNETX DATA SEQUENCE LDFRTSKFVL RISRDSYQLL KRHLQEKQNN QIWNIVQEHL YIDIFD 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 198 V HA 0.000 nan 4.120 nan 0.000 0.244 198 V C 0.000 176.107 176.094 0.022 0.000 1.182 198 V CA 0.000 62.320 62.300 0.033 0.000 1.235 198 V CB 0.000 31.853 31.823 0.051 0.000 1.184 199 S N 1.164 116.878 115.700 0.024 0.000 2.419 199 S HA -0.129 4.165 4.470 -0.293 0.000 0.235 199 S C 2.007 176.597 174.600 -0.017 0.000 1.019 199 S CA 1.854 60.065 58.200 0.018 0.000 0.982 199 S CB -0.238 62.980 63.200 0.030 0.000 0.789 199 S HN 0.792 nan 8.310 nan 0.000 0.490 200 A N 0.895 123.702 122.820 -0.021 0.000 1.898 200 A HA -0.009 4.135 4.320 -0.293 0.000 0.216 200 A C 2.288 179.826 177.584 -0.077 0.000 1.181 200 A CA 1.273 53.287 52.037 -0.039 0.000 0.620 200 A CB -0.700 18.283 19.000 -0.027 0.000 0.819 200 A HN 0.358 nan 8.150 nan 0.000 0.442 201 V N 0.121 119.994 119.914 -0.069 0.000 2.427 201 V HA -0.192 3.752 4.120 -0.293 0.000 0.248 201 V C 2.379 178.336 176.094 -0.227 0.000 1.051 201 V CA 1.694 63.930 62.300 -0.106 0.000 1.048 201 V CB -0.659 31.157 31.823 -0.011 0.000 0.666 201 V HN 0.560 nan 8.190 nan 0.000 0.456 202 L N 0.816 121.946 121.223 -0.156 0.000 2.465 202 L HA -0.056 4.109 4.340 -0.293 0.000 0.224 202 L C 2.451 179.077 176.870 -0.407 0.000 1.145 202 L CA 1.201 55.880 54.840 -0.268 0.000 0.834 202 L CB -0.555 41.397 42.059 -0.178 0.000 0.944 202 L HN 0.513 nan 8.230 nan 0.000 0.451 203 S N -0.263 115.283 115.700 -0.257 0.000 2.515 203 S HA -0.010 4.284 4.470 -0.293 0.000 0.231 203 S C 1.947 176.413 174.600 -0.223 0.000 0.987 203 S CA 0.554 58.650 58.200 -0.173 0.000 0.936 203 S CB -0.073 63.081 63.200 -0.077 0.000 0.766 203 S HN 0.331 nan 8.310 nan 0.000 0.528 204 A N 0.388 122.927 122.820 -0.470 0.000 2.119 204 A HA 0.261 4.405 4.320 -0.293 0.000 0.216 204 A C 1.145 178.249 177.584 -0.800 0.000 1.152 204 A CA 0.269 51.939 52.037 -0.611 0.000 0.708 204 A CB -0.626 17.940 19.000 -0.723 0.000 0.805 204 A HN 0.701 nan 8.150 nan 0.000 0.460 205 Y N -0.409 119.665 120.300 -0.376 0.000 2.571 205 Y HA 0.189 4.563 4.550 -0.293 0.000 0.275 205 Y C 1.642 177.472 175.900 -0.116 0.000 1.179 205 Y CA -0.355 57.532 58.100 -0.355 0.000 1.242 205 Y CB -0.306 37.855 38.460 -0.499 0.000 1.126 205 Y HN 0.380 nan 8.280 nan 0.000 0.524 206 N N 0.520 119.243 118.700 0.039 0.000 2.182 206 N HA -0.107 4.458 4.740 -0.293 0.000 0.186 206 N C 0.779 176.375 175.510 0.144 0.000 1.036 206 N CA 0.472 53.598 53.050 0.128 0.000 0.850 206 N CB 0.018 38.562 38.487 0.094 0.000 1.010 206 N HN 0.265 nan 8.380 nan 0.000 0.432 207 Q N 3.155 123.044 119.800 0.149 0.000 3.026 207 Q HA 0.018 4.183 4.340 -0.293 0.000 0.258 207 Q C -0.527 175.585 176.000 0.187 0.000 1.388 207 Q CA -0.135 55.760 55.803 0.154 0.000 1.000 207 Q CB -0.346 28.477 28.738 0.142 0.000 1.634 207 Q HN 0.456 nan 8.270 nan 0.000 0.571 208 Q N 0.435 120.350 119.800 0.192 0.000 2.526 208 Q HA 0.561 4.726 4.340 -0.293 0.000 0.207 208 Q C -0.282 175.862 176.000 0.241 0.000 1.078 208 Q CA -0.165 55.786 55.803 0.246 0.000 1.041 208 Q CB 0.478 29.352 28.738 0.226 0.000 1.228 208 Q HN 0.391 nan 8.270 nan 0.000 0.603 209 G N -0.382 108.630 108.800 0.352 0.000 3.217 209 G HA2 0.182 3.966 3.960 -0.293 0.000 0.213 209 G HA3 0.182 3.966 3.960 -0.293 0.000 0.213 209 G C -1.302 173.792 174.900 0.322 0.000 1.294 209 G CA -0.520 44.775 45.100 0.325 0.000 0.987 209 G HN 0.706 nan 8.290 nan 0.000 0.584 210 D N 0.921 121.530 120.400 0.349 0.000 2.344 210 D HA 0.233 4.697 4.640 -0.293 0.000 0.253 210 D C -0.924 175.467 176.300 0.152 0.000 1.255 210 D CA -2.020 52.096 54.000 0.195 0.000 0.894 210 D CB 1.505 42.414 40.800 0.181 0.000 1.067 210 D HN -0.045 nan 8.370 nan 0.000 0.492 211 P HA -0.122 nan 4.420 nan 0.000 0.221 211 P C 0.655 177.799 177.300 -0.260 0.000 1.145 211 P CA 0.795 63.529 63.100 -0.610 0.000 0.795 211 P CB -0.223 30.866 31.700 -1.020 0.000 0.775 215 E N 1.044 121.614 120.200 0.617 0.000 2.072 215 E HA -0.180 3.994 4.350 -0.293 0.000 0.191 215 E C 1.170 178.073 176.600 0.504 0.000 0.985 215 E CA 1.674 58.504 56.400 0.717 0.000 0.801 215 E CB 0.081 30.065 29.700 0.474 0.000 0.750 215 E HN 0.426 nan 8.360 nan 0.000 0.452 216 E N 0.263 120.592 120.200 0.216 0.000 2.077 216 E HA -0.175 3.999 4.350 -0.293 0.000 0.193 216 E C 1.727 178.437 176.600 0.182 0.000 0.989 216 E CA 1.184 57.648 56.400 0.107 0.000 0.800 216 E CB -0.287 29.353 29.700 -0.099 0.000 0.746 216 E HN 0.434 nan 8.360 nan 0.000 0.452 217 Y N -1.663 118.782 120.300 0.243 0.000 2.224 217 Y HA -0.231 4.144 4.550 -0.292 0.000 0.289 217 Y C 2.120 178.148 175.900 0.213 0.000 1.146 217 Y CA 0.911 59.116 58.100 0.175 0.000 1.182 217 Y CB -0.101 38.415 38.460 0.094 0.000 0.983 217 Y HN 0.125 nan 8.280 nan 0.000 0.524 218 Y N -0.141 120.329 120.300 0.284 0.000 2.314 218 Y HA -0.153 4.221 4.550 -0.293 0.000 0.294 218 Y C 2.543 178.418 175.900 -0.042 0.000 1.119 218 Y CA 1.069 59.195 58.100 0.043 0.000 1.179 218 Y CB -0.175 38.144 38.460 -0.235 0.000 1.025 218 Y HN -0.066 nan 8.280 nan 0.000 0.541 219 S N -0.207 115.657 115.700 0.273 0.000 2.368 219 S HA -0.170 4.125 4.470 -0.293 0.000 0.225 219 S C 2.181 176.929 174.600 0.248 0.000 1.030 219 S CA 1.250 59.645 58.200 0.326 0.000 0.999 219 S CB -0.962 62.485 63.200 0.413 0.000 0.844 219 S HN 0.715 nan 8.310 nan 0.000 0.459 220 G N 1.411 110.368 108.800 0.261 0.000 2.421 220 G HA2 -0.164 3.621 3.960 -0.293 0.000 0.216 220 G HA3 -0.164 3.621 3.960 -0.293 0.000 0.216 220 G C 1.401 176.491 174.900 0.316 0.000 1.171 220 G CA 0.882 46.168 45.100 0.311 0.000 0.775 220 G HN 0.426 nan 8.290 nan 0.000 0.543 221 L N 0.633 122.018 121.223 0.270 0.000 2.056 221 L HA 0.111 4.276 4.340 -0.293 0.000 0.207 221 L C 2.673 179.585 176.870 0.070 0.000 1.078 221 L CA 2.363 57.281 54.840 0.129 0.000 0.749 221 L CB -0.466 41.631 42.059 0.063 0.000 0.901 221 L HN 0.241 nan 8.230 nan 0.000 0.433 222 K N -1.505 118.941 120.400 0.078 0.000 2.009 222 K HA -0.312 3.833 4.320 -0.293 0.000 0.210 222 K C 2.302 179.011 176.600 0.182 0.000 1.049 222 K CA 1.932 58.347 56.287 0.215 0.000 0.929 222 K CB -0.326 32.231 32.500 0.095 0.000 0.714 222 K HN 0.568 nan 8.250 nan 0.000 0.440 223 H N -0.533 118.594 119.070 0.096 0.000 2.321 223 H HA -0.185 4.196 4.556 -0.292 0.000 0.300 223 H C 1.854 177.208 175.328 0.043 0.000 1.087 223 H CA 2.311 58.406 56.048 0.077 0.000 1.319 223 H CB -0.420 29.403 29.762 0.102 0.000 1.379 223 H HN 0.297 nan 8.280 nan 0.000 0.501 224 F N 0.840 120.734 119.950 -0.093 0.000 2.065 224 F HA -0.229 4.122 4.527 -0.294 0.000 0.298 224 F C 2.176 177.836 175.800 -0.232 0.000 1.112 224 F CA 2.038 59.877 58.000 -0.268 0.000 1.212 224 F CB -0.761 37.822 39.000 -0.695 0.000 0.975 224 F HN 0.248 nan 8.300 nan 0.000 0.476 225 I N 0.357 120.661 120.570 -0.443 0.000 2.179 225 I HA -0.279 3.715 4.170 -0.293 0.000 0.242 225 I C 2.261 178.207 176.117 -0.285 0.000 1.088 225 I CA 1.846 62.861 61.300 -0.474 0.000 1.357 225 I CB -0.651 37.195 38.000 -0.257 0.000 1.051 225 I HN 0.230 nan 8.210 nan 0.000 0.409 226 E N -0.240 119.877 120.200 -0.138 0.000 2.268 226 E HA -0.153 4.021 4.350 -0.293 0.000 0.195 226 E C 1.750 178.234 176.600 -0.193 0.000 0.995 226 E CA 0.824 57.159 56.400 -0.107 0.000 0.836 226 E CB -0.038 29.631 29.700 -0.051 0.000 0.763 226 E HN 0.519 nan 8.360 nan 0.000 0.491 227 C N 0.983 120.100 119.300 -0.306 0.000 2.754 227 C HA 0.231 4.515 4.460 -0.293 0.000 0.276 227 C C 0.929 175.776 174.990 -0.238 0.000 1.264 227 C CA -0.413 58.439 59.018 -0.277 0.000 1.700 227 C CB -0.828 26.690 27.740 -0.370 0.000 1.885 227 C HN 0.146 nan 8.230 nan 0.000 0.607 228 S N 0.619 116.139 115.700 -0.300 0.000 2.645 228 S HA 0.507 4.802 4.470 -0.293 0.000 0.266 228 S C 0.125 174.664 174.600 -0.102 0.000 1.258 228 S CA -0.393 57.655 58.200 -0.253 0.000 0.990 228 S CB 0.523 63.487 63.200 -0.393 0.000 0.967 228 S HN 0.334 nan 8.310 nan 0.000 0.556 229 L N 1.428 122.653 121.223 0.003 0.000 2.476 229 L HA 0.073 4.237 4.340 -0.293 0.000 0.264 229 L C 1.193 178.030 176.870 -0.055 0.000 1.224 229 L CA -0.422 54.417 54.840 -0.001 0.000 0.821 229 L CB 0.145 42.233 42.059 0.049 0.000 1.101 229 L HN 0.593 nan 8.230 nan 0.000 0.488 230 D N 0.406 120.759 120.400 -0.078 0.000 2.104 230 D HA -0.173 4.291 4.640 -0.293 0.000 0.194 230 D C 2.046 178.282 176.300 -0.108 0.000 0.994 230 D CA 1.792 55.745 54.000 -0.079 0.000 0.830 230 D CB -0.325 40.435 40.800 -0.066 0.000 0.959 230 D HN 0.827 nan 8.370 nan 0.000 0.452 231 C N 0.371 119.557 119.300 -0.190 0.000 2.425 231 C HA -0.073 4.212 4.460 -0.293 0.000 0.277 231 C C 2.451 177.308 174.990 -0.222 0.000 1.280 231 C CA 0.415 59.292 59.018 -0.236 0.000 1.744 231 C CB -1.394 26.146 27.740 -0.333 0.000 1.989 231 C HN 0.315 nan 8.230 nan 0.000 0.491 232 H N 0.808 119.845 119.070 -0.054 0.000 2.403 232 H HA 0.014 4.393 4.556 -0.294 0.000 0.298 232 H C 2.458 177.721 175.328 -0.110 0.000 1.059 232 H CA 1.786 57.790 56.048 -0.073 0.000 1.363 232 H CB -0.445 29.257 29.762 -0.101 0.000 1.410 232 H HN 0.576 nan 8.280 nan 0.000 0.528 233 R N 1.036 121.524 120.500 -0.020 0.000 2.066 233 R HA -0.053 4.111 4.340 -0.293 0.000 0.232 233 R C 2.429 178.714 176.300 -0.025 0.000 1.131 233 R CA 1.193 57.255 56.100 -0.063 0.000 0.955 233 R CB -0.145 30.116 30.300 -0.065 0.000 0.851 233 R HN 0.212 nan 8.270 nan 0.000 0.432 234 A N 0.983 123.792 122.820 -0.018 0.000 1.917 234 A HA -0.217 3.927 4.320 -0.293 0.000 0.219 234 A C 1.924 179.516 177.584 0.014 0.000 1.182 234 A CA 1.831 53.869 52.037 0.002 0.000 0.633 234 A CB -0.448 18.544 19.000 -0.015 0.000 0.819 234 A HN 0.543 nan 8.150 nan 0.000 0.448 235 E N -0.515 119.692 120.200 0.011 0.000 2.051 235 E HA -0.006 4.169 4.350 -0.293 0.000 0.189 235 E C 1.938 178.551 176.600 0.022 0.000 0.979 235 E CA 0.799 57.219 56.400 0.034 0.000 0.803 235 E CB -0.213 29.523 29.700 0.060 0.000 0.761 235 E HN 0.597 nan 8.360 nan 0.000 0.451 236 L N 0.953 122.168 121.223 -0.014 0.000 2.275 236 L HA -0.088 4.076 4.340 -0.293 0.000 0.215 236 L C 2.284 179.015 176.870 -0.232 0.000 1.119 236 L CA 0.412 55.202 54.840 -0.084 0.000 0.790 236 L CB -0.126 41.867 42.059 -0.109 0.000 0.919 236 L HN 0.039 nan 8.230 nan 0.000 0.443 237 S N 0.028 115.624 115.700 -0.173 0.000 2.469 237 S HA -0.188 4.106 4.470 -0.293 0.000 0.238 237 S C 1.819 176.404 174.600 -0.027 0.000 0.998 237 S CA 1.044 59.141 58.200 -0.171 0.000 0.957 237 S CB -0.194 63.092 63.200 0.144 0.000 0.764 237 S HN 0.602 nan 8.310 nan 0.000 0.514 238 Q N 0.668 120.480 119.800 0.020 0.000 2.472 238 Q HA 0.112 4.277 4.340 -0.293 0.000 0.208 238 Q C 1.602 177.644 176.000 0.069 0.000 0.958 238 Q CA 0.595 56.465 55.803 0.112 0.000 0.932 238 Q CB -0.462 28.358 28.738 0.136 0.000 1.007 238 Q HN 0.455 nan 8.270 nan 0.000 0.508 239 L N -0.276 120.909 121.223 -0.064 0.000 2.240 239 L HA -0.007 4.157 4.340 -0.293 0.000 0.211 239 L C 1.922 178.801 176.870 0.016 0.000 1.106 239 L CA 0.682 55.486 54.840 -0.060 0.000 0.793 239 L CB -0.320 41.652 42.059 -0.145 0.000 0.927 239 L HN 0.168 nan 8.230 nan 0.000 0.446 240 F N -0.960 119.050 119.950 0.101 0.000 2.043 240 F HA -0.373 3.979 4.527 -0.290 0.000 0.297 240 F C 2.610 178.562 175.800 0.252 0.000 1.121 240 F CA 1.831 59.931 58.000 0.166 0.000 1.199 240 F CB -0.492 38.588 39.000 0.134 0.000 0.968 240 F HN 0.008 nan 8.300 nan 0.000 0.478 241 Y N 1.186 121.593 120.300 0.178 0.000 2.133 241 Y HA -0.071 4.302 4.550 -0.295 0.000 0.287 241 Y C -0.860 174.959 175.900 -0.135 0.000 1.134 241 Y CA 1.048 59.102 58.100 -0.077 0.000 1.133 241 Y CB -1.804 36.325 38.460 -0.552 0.000 0.987 241 Y HN -0.103 nan 8.280 nan 0.000 0.502 242 P HA -0.183 nan 4.420 nan 0.000 0.216 242 P C 1.749 179.016 177.300 -0.055 0.000 1.150 242 P CA 1.408 64.157 63.100 -0.584 0.000 0.837 242 P CB -0.047 31.396 31.700 -0.427 0.000 0.786 243 L N -1.842 119.452 121.223 0.118 0.000 2.027 243 L HA -0.077 4.087 4.340 -0.293 0.000 0.206 243 L C 2.309 179.426 176.870 0.411 0.000 1.074 243 L CA 1.621 56.628 54.840 0.278 0.000 0.745 243 L CB -1.461 40.797 42.059 0.332 0.000 0.898 243 L HN -0.118 nan 8.230 nan 0.000 0.433 244 F N -0.951 119.181 119.950 0.304 0.000 2.102 244 F HA -0.223 4.127 4.527 -0.294 0.000 0.298 244 F C 2.195 178.146 175.800 0.252 0.000 1.105 244 F CA 1.878 60.007 58.000 0.216 0.000 1.239 244 F CB -0.475 38.517 39.000 -0.014 0.000 0.991 244 F HN -0.116 nan 8.300 nan 0.000 0.474 245 V N 0.220 120.179 119.914 0.076 0.000 2.261 245 V HA -0.277 3.667 4.120 -0.293 0.000 0.246 245 V C 1.539 177.698 176.094 0.109 0.000 1.047 245 V CA 1.936 64.252 62.300 0.026 0.000 1.015 245 V CB -1.126 30.702 31.823 0.009 0.000 0.642 245 V HN 0.483 nan 8.190 nan 0.000 0.446 249 L N 1.411 122.377 121.223 -0.429 0.000 2.201 249 L HA -0.090 4.074 4.340 -0.293 0.000 0.212 249 L C 2.143 178.533 176.870 -0.800 0.000 1.105 249 L CA 1.991 56.404 54.840 -0.713 0.000 0.775 249 L CB -0.217 41.348 42.059 -0.824 0.000 0.913 249 L HN 0.425 nan 8.230 nan 0.000 0.440 250 E N 0.470 120.334 120.200 -0.560 0.000 2.072 250 E HA -0.198 3.977 4.350 -0.293 0.000 0.191 250 E C 2.351 178.842 176.600 -0.182 0.000 0.985 250 E CA 0.887 57.133 56.400 -0.256 0.000 0.801 250 E CB 0.042 29.754 29.700 0.020 0.000 0.750 250 E HN 0.418 nan 8.360 nan 0.000 0.452 251 L N 0.073 121.120 121.223 -0.294 0.000 2.046 251 L HA -0.199 3.965 4.340 -0.293 0.000 0.208 251 L C 2.458 179.171 176.870 -0.262 0.000 1.077 251 L CA 0.753 55.425 54.840 -0.280 0.000 0.747 251 L CB -0.376 41.442 42.059 -0.403 0.000 0.896 251 L HN 0.103 nan 8.230 nan 0.000 0.432 252 V N -1.094 118.556 119.914 -0.439 0.000 2.261 252 V HA -0.343 3.601 4.120 -0.293 0.000 0.246 252 V C 2.224 178.149 176.094 -0.283 0.000 1.047 252 V CA 1.931 63.985 62.300 -0.411 0.000 1.015 252 V CB -0.687 30.812 31.823 -0.540 0.000 0.642 252 V HN 0.362 nan 8.190 nan 0.000 0.446 253 Y N 1.511 121.587 120.300 -0.373 0.000 2.256 253 Y HA -0.169 4.207 4.550 -0.291 0.000 0.288 253 Y C 2.095 177.861 175.900 -0.223 0.000 1.155 253 Y CA 1.650 59.590 58.100 -0.266 0.000 1.203 253 Y CB -0.137 38.186 38.460 -0.228 0.000 0.980 253 Y HN 0.315 nan 8.280 nan 0.000 0.530 254 N N 1.057 119.665 118.700 -0.154 0.000 2.322 254 N HA -0.018 4.547 4.740 -0.293 0.000 0.216 254 N C -0.454 174.668 175.510 -0.646 0.000 1.144 254 N CA 0.562 53.439 53.050 -0.288 0.000 0.830 254 N CB 0.044 38.492 38.487 -0.066 0.000 1.034 254 N HN 0.502 nan 8.380 nan 0.000 0.484 255 Q N 0.131 119.637 119.800 -0.490 0.000 2.475 255 Q HA -0.176 3.989 4.340 -0.293 0.000 0.280 255 Q C -0.877 174.824 176.000 -0.497 0.000 1.234 255 Q CA 0.680 56.215 55.803 -0.446 0.000 0.873 255 Q CB -1.711 26.797 28.738 -0.383 0.000 1.256 255 Q HN 0.557 nan 8.270 nan 0.000 0.475 256 H N -0.087 118.866 119.070 -0.195 0.000 2.482 256 H HA 0.135 4.515 4.556 -0.293 0.000 0.231 256 H C 0.999 176.225 175.328 -0.171 0.000 1.612 256 H CA -0.121 55.819 56.048 -0.179 0.000 1.279 256 H CB 0.512 30.142 29.762 -0.222 0.000 1.562 256 H HN 0.396 nan 8.280 nan 0.000 0.553 257 E N 2.145 122.301 120.200 -0.072 0.000 2.107 257 E HA -0.131 4.043 4.350 -0.293 0.000 0.191 257 E C 0.918 177.505 176.600 -0.022 0.000 0.982 257 E CA 0.818 57.171 56.400 -0.079 0.000 0.809 257 E CB 0.390 30.036 29.700 -0.090 0.000 0.756 257 E HN 0.586 nan 8.360 nan 0.000 0.459 258 N N 0.345 119.043 118.700 -0.003 0.000 2.171 258 N HA -0.149 4.415 4.740 -0.293 0.000 0.184 258 N C 1.608 177.146 175.510 0.047 0.000 1.021 258 N CA 1.252 54.315 53.050 0.020 0.000 0.854 258 N CB 0.032 38.527 38.487 0.014 0.000 0.994 258 N HN 0.222 nan 8.380 nan 0.000 0.426 259 E N 1.039 121.259 120.200 0.033 0.000 2.358 259 E HA -0.005 4.169 4.350 -0.293 0.000 0.195 259 E C 1.637 178.299 176.600 0.103 0.000 1.010 259 E CA 0.588 57.017 56.400 0.048 0.000 0.856 259 E CB -0.081 29.598 29.700 -0.034 0.000 0.795 259 E HN 0.346 nan 8.360 nan 0.000 0.504 260 A N 2.299 125.152 122.820 0.056 0.000 1.897 260 A HA -0.118 4.026 4.320 -0.293 0.000 0.215 260 A C 2.233 180.049 177.584 0.387 0.000 1.181 260 A CA 1.468 53.567 52.037 0.103 0.000 0.620 260 A CB -0.413 18.463 19.000 -0.207 0.000 0.821 260 A HN 0.174 nan 8.150 nan 0.000 0.443 261 K N -0.360 120.186 120.400 0.243 0.000 2.097 261 K HA -0.135 4.009 4.320 -0.293 0.000 0.206 261 K C 2.313 179.071 176.600 0.263 0.000 1.049 261 K CA 1.571 58.001 56.287 0.238 0.000 0.933 261 K CB -0.169 32.397 32.500 0.110 0.000 0.717 261 K HN 0.426 nan 8.250 nan 0.000 0.442 262 S N -0.242 115.591 115.700 0.222 0.000 2.371 262 S HA -0.111 4.183 4.470 -0.293 0.000 0.224 262 S C 1.669 176.403 174.600 0.224 0.000 1.029 262 S CA 0.699 59.005 58.200 0.177 0.000 0.978 262 S CB -0.382 62.893 63.200 0.125 0.000 0.833 262 S HN 0.432 nan 8.310 nan 0.000 0.466 263 F N 1.237 121.305 119.950 0.197 0.000 2.095 263 F HA -0.063 4.287 4.527 -0.294 0.000 0.298 263 F C 1.792 177.812 175.800 0.367 0.000 1.104 263 F CA 1.810 59.976 58.000 0.277 0.000 1.232 263 F CB -0.604 38.585 39.000 0.315 0.000 0.987 263 F HN 0.367 nan 8.300 nan 0.000 0.475 264 F N 1.155 121.336 119.950 0.384 0.000 2.102 264 F HA -0.165 4.186 4.527 -0.292 0.000 0.298 264 F C 2.343 178.277 175.800 0.225 0.000 1.105 264 F CA 2.065 60.240 58.000 0.292 0.000 1.239 264 F CB -0.491 38.496 39.000 -0.022 0.000 0.991 264 F HN -0.002 nan 8.300 nan 0.000 0.474 265 E N 0.005 120.426 120.200 0.369 0.000 2.110 265 E HA -0.271 3.903 4.350 -0.293 0.000 0.193 265 E C 2.097 178.740 176.600 0.071 0.000 0.988 265 E CA 1.387 57.943 56.400 0.260 0.000 0.804 265 E CB -0.154 29.643 29.700 0.162 0.000 0.745 265 E HN 0.374 nan 8.360 nan 0.000 0.458 266 K N -0.323 119.970 120.400 -0.179 0.000 2.116 266 K HA -0.044 4.100 4.320 -0.293 0.000 0.203 266 K C 1.179 177.402 176.600 -0.628 0.000 1.052 266 K CA 0.971 56.946 56.287 -0.521 0.000 0.952 266 K CB 0.180 32.127 32.500 -0.921 0.000 0.729 266 K HN 0.080 nan 8.250 nan 0.000 0.446 267 F N -0.686 119.105 119.950 -0.265 0.000 2.724 267 F HA 0.081 4.433 4.527 -0.291 0.000 0.306 267 F C 2.077 177.422 175.800 -0.759 0.000 1.100 267 F CA -0.367 57.362 58.000 -0.451 0.000 1.255 267 F CB 0.217 38.850 39.000 -0.612 0.000 1.072 267 F HN 0.119 nan 8.300 nan 0.000 0.589 268 H N -0.373 118.238 119.070 -0.765 0.000 2.423 268 H HA -0.001 4.379 4.556 -0.293 0.000 0.297 268 H C 2.116 177.106 175.328 -0.564 0.000 1.075 268 H CA 1.562 56.970 56.048 -1.067 0.000 1.342 268 H CB -0.879 28.079 29.762 -1.340 0.000 1.395 268 H HN 0.271 nan 8.280 nan 0.000 0.530 269 G N 0.891 108.964 108.800 -1.211 0.000 2.448 269 G HA2 -0.200 3.584 3.960 -0.293 0.000 0.219 269 G HA3 -0.200 3.584 3.960 -0.293 0.000 0.219 269 G C 1.079 175.716 174.900 -0.438 0.000 1.127 269 G CA 0.762 45.358 45.100 -0.840 0.000 0.766 269 G HN 0.429 nan 8.290 nan 0.000 0.552 270 D N -0.058 120.114 120.400 -0.381 0.000 2.349 270 D HA 0.070 4.534 4.640 -0.293 0.000 0.214 270 D C 0.838 176.967 176.300 -0.284 0.000 1.063 270 D CA 0.110 53.940 54.000 -0.283 0.000 0.847 270 D CB 0.306 40.963 40.800 -0.239 0.000 0.933 270 D HN 0.206 nan 8.370 nan 0.000 0.513 271 Q N 1.187 120.809 119.800 -0.296 0.000 2.492 271 Q HA 0.056 4.220 4.340 -0.293 0.000 0.238 271 Q C 0.709 176.610 176.000 -0.165 0.000 1.045 271 Q CA 0.072 55.771 55.803 -0.174 0.000 0.934 271 Q CB 0.817 29.476 28.738 -0.132 0.000 1.276 271 Q HN 0.139 nan 8.270 nan 0.000 0.521 272 E N 0.630 120.739 120.200 -0.153 0.000 2.467 272 E HA -0.092 4.083 4.350 -0.293 0.000 0.264 272 E C 1.343 177.626 176.600 -0.529 0.000 1.020 272 E CA 0.179 56.276 56.400 -0.504 0.000 0.945 272 E CB 0.404 29.364 29.700 -1.233 0.000 0.942 272 E HN 0.867 nan 8.360 nan 0.000 0.449 273 C N 2.065 121.114 119.300 -0.419 0.000 2.411 273 C HA -0.161 4.123 4.460 -0.293 0.000 0.279 273 C C 2.221 177.089 174.990 -0.202 0.000 1.288 273 C CA 0.757 59.643 59.018 -0.219 0.000 1.764 273 C CB -1.582 26.101 27.740 -0.094 0.000 1.974 273 C HN 0.818 nan 8.230 nan 0.000 0.498 274 Y N -1.700 118.459 120.300 -0.234 0.000 2.529 274 Y HA 0.316 4.689 4.550 -0.294 0.000 0.290 274 Y C 1.740 177.462 175.900 -0.298 0.000 1.177 274 Y CA -0.204 57.736 58.100 -0.267 0.000 1.305 274 Y CB -1.404 36.861 38.460 -0.325 0.000 1.047 274 Y HN 0.367 nan 8.280 nan 0.000 0.522 275 Y N 0.030 120.169 120.300 -0.270 0.000 2.449 275 Y HA 0.054 4.426 4.550 -0.296 0.000 0.254 275 Y C 1.810 177.700 175.900 -0.017 0.000 1.140 275 Y CA -0.426 57.531 58.100 -0.238 0.000 1.272 275 Y CB 0.334 38.416 38.460 -0.630 0.000 1.114 275 Y HN 0.092 nan 8.280 nan 0.000 0.525 276 Q N 0.912 120.777 119.800 0.108 0.000 2.167 276 Q HA -0.169 3.995 4.340 -0.293 0.000 0.202 276 Q C 1.569 177.682 176.000 0.188 0.000 0.970 276 Q CA 1.594 57.482 55.803 0.142 0.000 0.855 276 Q CB -0.329 28.452 28.738 0.073 0.000 0.911 276 Q HN 0.713 nan 8.270 nan 0.000 0.438 277 D N 0.385 120.885 120.400 0.167 0.000 2.117 277 D HA -0.184 4.280 4.640 -0.293 0.000 0.198 277 D C 0.781 177.226 176.300 0.243 0.000 0.982 277 D CA 1.281 55.385 54.000 0.173 0.000 0.828 277 D CB -0.425 40.455 40.800 0.134 0.000 0.967 277 D HN 0.182 nan 8.370 nan 0.000 0.464 278 D N 0.790 121.373 120.400 0.306 0.000 2.144 278 D HA -0.055 4.410 4.640 -0.293 0.000 0.199 278 D C 2.274 178.914 176.300 0.567 0.000 0.984 278 D CA 0.607 54.869 54.000 0.438 0.000 0.834 278 D CB -0.232 40.852 40.800 0.473 0.000 0.955 278 D HN 0.204 nan 8.370 nan 0.000 0.465 279 L N 0.271 121.797 121.223 0.506 0.000 2.201 279 L HA -0.076 4.088 4.340 -0.293 0.000 0.212 279 L C 2.367 179.495 176.870 0.430 0.000 1.105 279 L CA 0.899 56.058 54.840 0.531 0.000 0.775 279 L CB -0.215 42.111 42.059 0.445 0.000 0.913 279 L HN 0.008 nan 8.230 nan 0.000 0.440 280 R N -0.617 120.063 120.500 0.300 0.000 2.075 280 R HA -0.108 4.056 4.340 -0.293 0.000 0.232 280 R C 2.251 178.615 176.300 0.107 0.000 1.126 280 R CA 1.171 57.372 56.100 0.168 0.000 0.963 280 R CB -0.429 29.954 30.300 0.138 0.000 0.858 280 R HN 0.182 nan 8.270 nan 0.000 0.435 281 V N 1.424 121.448 119.914 0.184 0.000 2.343 281 V HA -0.230 3.714 4.120 -0.293 0.000 0.247 281 V C 2.200 178.331 176.094 0.062 0.000 1.051 281 V CA 1.447 63.846 62.300 0.164 0.000 1.036 281 V CB -0.466 31.543 31.823 0.310 0.000 0.654 281 V HN 0.226 nan 8.190 nan 0.000 0.451 282 L N 1.325 122.580 121.223 0.054 0.000 2.046 282 L HA -0.148 4.017 4.340 -0.293 0.000 0.208 282 L C 2.687 179.442 176.870 -0.191 0.000 1.077 282 L CA 2.407 57.135 54.840 -0.187 0.000 0.747 282 L CB -0.729 41.270 42.059 -0.100 0.000 0.896 282 L HN 0.520 nan 8.230 nan 0.000 0.432 283 S N -1.707 113.785 115.700 -0.348 0.000 2.442 283 S HA -0.165 4.130 4.470 -0.293 0.000 0.236 283 S C 2.015 176.444 174.600 -0.285 0.000 1.007 283 S CA 1.012 58.800 58.200 -0.685 0.000 0.965 283 S CB -1.067 61.570 63.200 -0.939 0.000 0.773 283 S HN 0.663 nan 8.310 nan 0.000 0.504 284 S N 1.443 117.050 115.700 -0.155 0.000 2.489 284 S HA 0.190 4.484 4.470 -0.293 0.000 0.228 284 S C 0.651 175.214 174.600 -0.061 0.000 0.995 284 S CA -0.201 57.937 58.200 -0.105 0.000 0.934 284 S CB -0.748 62.398 63.200 -0.089 0.000 0.771 284 S HN 0.557 nan 8.310 nan 0.000 0.522 285 L N 2.249 123.469 121.223 -0.006 0.000 2.282 285 L HA 0.371 4.535 4.340 -0.293 0.000 0.287 285 L C 0.510 177.447 176.870 0.111 0.000 1.075 285 L CA -0.360 54.534 54.840 0.090 0.000 0.839 285 L CB 0.751 42.822 42.059 0.019 0.000 1.219 285 L HN 0.181 nan 8.230 nan 0.000 0.434 286 T N 0.382 115.050 114.554 0.190 0.000 2.964 286 T HA 0.156 4.330 4.350 -0.293 0.000 0.249 286 T C 0.613 175.229 174.700 -0.139 0.000 1.000 286 T CA 0.265 62.380 62.100 0.025 0.000 0.992 286 T CB 0.557 69.462 68.868 0.061 0.000 1.087 286 T HN 0.385 nan 8.240 nan 0.000 0.489 287 K N 0.944 121.169 120.400 -0.291 0.000 2.295 287 K HA 0.467 4.611 4.320 -0.293 0.000 0.239 287 K C 0.798 177.177 176.600 -0.369 0.000 0.991 287 K CA -0.743 55.290 56.287 -0.424 0.000 0.845 287 K CB 1.890 34.022 32.500 -0.613 0.000 1.197 287 K HN -0.183 nan 8.250 nan 0.000 0.441 288 K N 1.602 121.807 120.400 -0.326 0.000 2.103 288 K HA -0.209 3.936 4.320 -0.293 0.000 0.207 288 K C 0.987 177.466 176.600 -0.201 0.000 1.048 288 K CA 1.772 57.890 56.287 -0.281 0.000 0.930 288 K CB 0.148 32.399 32.500 -0.414 0.000 0.716 288 K HN 0.538 nan 8.250 nan 0.000 0.444 289 E N -0.132 119.913 120.200 -0.258 0.000 2.086 289 E HA -0.196 3.979 4.350 -0.293 0.000 0.200 289 E C 0.715 177.307 176.600 -0.013 0.000 1.012 289 E CA 1.113 57.418 56.400 -0.158 0.000 0.812 289 E CB -0.261 29.317 29.700 -0.203 0.000 0.743 289 E HN 0.413 nan 8.360 nan 0.000 0.453 293 G N 2.079 110.925 108.800 0.076 0.000 2.225 293 G HA2 -0.278 3.506 3.960 -0.293 0.000 0.267 293 G HA3 -0.278 3.506 3.960 -0.293 0.000 0.267 293 G C -0.381 174.556 174.900 0.063 0.000 1.024 293 G CA 0.554 45.690 45.100 0.060 0.000 0.784 293 G HN 0.479 nan 8.290 nan 0.000 0.507 294 N N 0.358 119.104 118.700 0.077 0.000 2.444 294 N HA 0.360 4.925 4.740 -0.293 0.000 0.262 294 N C 1.230 176.793 175.510 0.088 0.000 0.974 294 N CA -0.732 52.365 53.050 0.080 0.000 0.933 294 N CB 0.844 39.385 38.487 0.089 0.000 1.137 294 N HN 0.146 nan 8.380 nan 0.000 0.498 295 E N 1.154 121.400 120.200 0.078 0.000 2.338 295 E HA -0.046 4.128 4.350 -0.293 0.000 0.197 295 E C 0.229 176.893 176.600 0.107 0.000 1.007 295 E CA 0.675 57.121 56.400 0.078 0.000 0.849 295 E CB -0.079 29.656 29.700 0.059 0.000 0.774 295 E HN 0.619 nan 8.360 nan 0.000 0.506 299 D N 0.425 120.851 120.400 0.043 0.000 2.355 299 D HA 0.105 4.569 4.640 -0.293 0.000 0.218 299 D C 1.039 177.118 176.300 -0.368 0.000 1.004 299 D CA 1.109 55.008 54.000 -0.170 0.000 0.880 299 D CB 0.215 40.873 40.800 -0.237 0.000 0.911 299 D HN 0.294 nan 8.370 nan 0.000 0.528 300 F N 0.239 120.260 119.950 0.118 0.000 2.781 300 F HA 0.176 4.528 4.527 -0.292 0.000 0.322 300 F C 0.667 176.583 175.800 0.194 0.000 1.108 300 F CA -0.726 57.396 58.000 0.203 0.000 1.179 300 F CB 0.349 39.485 39.000 0.226 0.000 1.072 300 F HN -0.255 nan 8.300 nan 0.000 0.545 301 R N -0.112 120.498 120.500 0.183 0.000 2.522 301 R HA 0.115 4.279 4.340 -0.293 0.000 0.284 301 R C 0.519 176.878 176.300 0.099 0.000 1.032 301 R CA 0.536 56.711 56.100 0.124 0.000 1.049 301 R CB 0.176 30.483 30.300 0.010 0.000 0.956 301 R HN 0.028 nan 8.270 nan 0.000 0.422 302 T N 1.512 116.205 114.554 0.232 0.000 2.833 302 T HA -0.174 4.001 4.350 -0.293 0.000 0.269 302 T C 1.807 176.642 174.700 0.224 0.000 1.054 302 T CA 1.788 64.114 62.100 0.375 0.000 1.135 302 T CB -0.163 68.933 68.868 0.379 0.000 0.869 302 T HN 0.818 nan 8.240 nan 0.000 0.466 303 S N 2.161 117.889 115.700 0.047 0.000 2.507 303 S HA -0.084 4.211 4.470 -0.293 0.000 0.235 303 S C 1.895 176.359 174.600 -0.228 0.000 0.988 303 S CA 0.660 58.816 58.200 -0.074 0.000 0.944 303 S CB -0.406 62.722 63.200 -0.120 0.000 0.762 303 S HN 0.777 nan 8.310 nan 0.000 0.526 304 K N 0.762 121.017 120.400 -0.240 0.000 2.116 304 K HA 0.062 4.207 4.320 -0.293 0.000 0.203 304 K C -0.095 176.382 176.600 -0.206 0.000 1.052 304 K CA 0.188 56.284 56.287 -0.319 0.000 0.952 304 K CB -0.539 31.704 32.500 -0.427 0.000 0.729 304 K HN 0.398 nan 8.250 nan 0.000 0.446 305 F N 3.339 123.352 119.950 0.104 0.000 2.502 305 F HA 0.066 4.414 4.527 -0.298 0.000 0.361 305 F C -0.018 175.926 175.800 0.240 0.000 1.157 305 F CA -0.807 57.300 58.000 0.179 0.000 1.096 305 F CB 0.476 39.596 39.000 0.201 0.000 1.141 305 F HN -0.248 nan 8.300 nan 0.000 0.579 306 V N 6.057 126.212 119.914 0.402 0.000 2.455 306 V HA 0.212 4.157 4.120 -0.293 0.000 0.273 306 V C 0.209 176.496 176.094 0.321 0.000 1.045 306 V CA -0.506 62.053 62.300 0.431 0.000 0.976 306 V CB 0.772 32.812 31.823 0.361 0.000 0.993 306 V HN 0.515 nan 8.190 nan 0.000 0.475 307 L N 6.416 127.797 121.223 0.264 0.000 2.365 307 L HA 0.693 4.858 4.340 -0.293 0.000 0.273 307 L C -0.084 176.890 176.870 0.174 0.000 1.000 307 L CA -0.689 54.272 54.840 0.201 0.000 0.819 307 L CB 2.004 44.172 42.059 0.181 0.000 1.284 307 L HN 0.550 nan 8.230 nan 0.000 0.418 308 R N 4.869 125.481 120.500 0.185 0.000 2.483 308 R HA 0.709 4.873 4.340 -0.293 0.000 0.303 308 R C -1.071 175.350 176.300 0.201 0.000 0.987 308 R CA -0.564 55.693 56.100 0.263 0.000 0.881 308 R CB 2.410 32.835 30.300 0.208 0.000 1.177 308 R HN 0.650 nan 8.270 nan 0.000 0.451 309 I N -1.572 119.154 120.570 0.259 0.000 2.969 309 I HA 0.555 4.550 4.170 -0.293 0.000 0.307 309 I C 0.169 176.432 176.117 0.242 0.000 1.149 309 I CA -1.023 60.399 61.300 0.202 0.000 1.008 309 I CB 2.349 40.461 38.000 0.185 0.000 1.232 309 I HN 0.513 nan 8.210 nan 0.000 0.435 310 S N 2.239 118.056 115.700 0.195 0.000 2.614 310 S HA 0.307 4.602 4.470 -0.293 0.000 0.265 310 S C 0.938 175.656 174.600 0.198 0.000 1.303 310 S CA -0.234 58.081 58.200 0.191 0.000 1.000 310 S CB 1.611 64.903 63.200 0.153 0.000 0.935 310 S HN 0.909 nan 8.310 nan 0.000 0.551 311 R N 1.485 122.084 120.500 0.165 0.000 2.083 311 R HA -0.136 4.028 4.340 -0.293 0.000 0.237 311 R C 1.723 178.141 176.300 0.197 0.000 1.137 311 R CA 2.551 58.752 56.100 0.168 0.000 0.951 311 R CB -1.223 29.145 30.300 0.114 0.000 0.851 311 R HN 0.914 nan 8.270 nan 0.000 0.434 312 D N -0.642 119.857 120.400 0.166 0.000 2.117 312 D HA -0.112 4.352 4.640 -0.293 0.000 0.197 312 D C 1.638 177.984 176.300 0.076 0.000 0.987 312 D CA 1.774 55.852 54.000 0.131 0.000 0.829 312 D CB -0.773 40.141 40.800 0.189 0.000 0.961 312 D HN 0.189 nan 8.370 nan 0.000 0.460 313 S N -0.416 115.394 115.700 0.183 0.000 2.370 313 S HA -0.189 4.106 4.470 -0.293 0.000 0.226 313 S C 1.719 176.405 174.600 0.143 0.000 1.033 313 S CA 1.067 59.361 58.200 0.157 0.000 1.011 313 S CB -0.724 62.632 63.200 0.259 0.000 0.852 313 S HN 0.422 nan 8.310 nan 0.000 0.457 314 Y N 2.129 122.477 120.300 0.080 0.000 2.224 314 Y HA -0.159 4.218 4.550 -0.289 0.000 0.289 314 Y C 2.353 178.286 175.900 0.055 0.000 1.146 314 Y CA 1.587 59.736 58.100 0.081 0.000 1.182 314 Y CB -0.427 38.081 38.460 0.081 0.000 0.983 314 Y HN 0.272 nan 8.280 nan 0.000 0.524 315 Q N -0.248 119.550 119.800 -0.003 0.000 2.123 315 Q HA -0.134 4.030 4.340 -0.293 0.000 0.199 315 Q C 2.300 178.206 176.000 -0.157 0.000 0.966 315 Q CA 1.645 57.381 55.803 -0.113 0.000 0.845 315 Q CB -0.157 28.582 28.738 0.002 0.000 0.907 315 Q HN 0.500 nan 8.270 nan 0.000 0.439 316 L N 0.205 121.376 121.223 -0.086 0.000 2.017 316 L HA -0.221 3.943 4.340 -0.293 0.000 0.208 316 L C 2.357 179.215 176.870 -0.020 0.000 1.073 316 L CA 0.657 55.488 54.840 -0.016 0.000 0.745 316 L CB -0.444 41.628 42.059 0.022 0.000 0.894 316 L HN 0.261 nan 8.230 nan 0.000 0.432 317 L N 0.306 121.532 121.223 0.006 0.000 2.012 317 L HA -0.264 3.900 4.340 -0.293 0.000 0.210 317 L C 2.585 179.286 176.870 -0.282 0.000 1.073 317 L CA 1.939 56.752 54.840 -0.046 0.000 0.748 317 L CB -0.571 41.507 42.059 0.030 0.000 0.891 317 L HN 0.151 nan 8.230 nan 0.000 0.431 318 K N -0.713 119.419 120.400 -0.447 0.000 2.057 318 K HA -0.260 3.884 4.320 -0.293 0.000 0.207 318 K C 2.430 178.664 176.600 -0.611 0.000 1.049 318 K CA 1.663 57.552 56.287 -0.664 0.000 0.931 318 K CB -0.192 31.857 32.500 -0.752 0.000 0.714 318 K HN 0.321 nan 8.250 nan 0.000 0.440 319 R N -0.261 119.983 120.500 -0.426 0.000 2.070 319 R HA -0.226 3.938 4.340 -0.293 0.000 0.233 319 R C 2.461 178.529 176.300 -0.386 0.000 1.137 319 R CA 2.151 58.039 56.100 -0.353 0.000 0.945 319 R CB -0.519 29.642 30.300 -0.231 0.000 0.845 319 R HN 0.421 nan 8.270 nan 0.000 0.430 320 H N 0.258 118.992 119.070 -0.560 0.000 2.319 320 H HA -0.114 4.266 4.556 -0.293 0.000 0.297 320 H C 1.798 176.847 175.328 -0.466 0.000 1.097 320 H CA 2.284 57.937 56.048 -0.658 0.000 1.285 320 H CB -0.287 28.648 29.762 -1.378 0.000 1.368 320 H HN 0.248 nan 8.280 nan 0.000 0.495 321 L N -0.115 120.718 121.223 -0.650 0.000 2.291 321 L HA -0.098 4.066 4.340 -0.293 0.000 0.214 321 L C 2.060 178.600 176.870 -0.549 0.000 1.120 321 L CA 1.054 55.550 54.840 -0.572 0.000 0.799 321 L CB -0.256 41.632 42.059 -0.284 0.000 0.925 321 L HN 0.454 nan 8.230 nan 0.000 0.446 322 Q N -0.575 118.868 119.800 -0.594 0.000 2.403 322 Q HA -0.070 4.095 4.340 -0.293 0.000 0.203 322 Q C 1.604 177.403 176.000 -0.335 0.000 0.932 322 Q CA 0.137 55.638 55.803 -0.503 0.000 0.945 322 Q CB 0.331 28.741 28.738 -0.547 0.000 1.045 322 Q HN 0.501 nan 8.270 nan 0.000 0.511 323 E N 0.976 120.974 120.200 -0.338 0.000 2.077 323 E HA -0.088 4.086 4.350 -0.293 0.000 0.193 323 E C 0.167 176.671 176.600 -0.160 0.000 0.989 323 E CA 0.864 57.126 56.400 -0.230 0.000 0.800 323 E CB 0.233 29.795 29.700 -0.230 0.000 0.746 323 E HN 0.149 nan 8.360 nan 0.000 0.452 324 K N 1.316 121.619 120.400 -0.162 0.000 2.098 324 K HA 0.159 4.303 4.320 -0.293 0.000 0.261 324 K C -0.097 176.465 176.600 -0.062 0.000 0.987 324 K CA -0.482 55.767 56.287 -0.062 0.000 0.916 324 K CB 1.003 33.522 32.500 0.031 0.000 1.039 324 K HN -0.058 nan 8.250 nan 0.000 0.455 325 Q N 2.103 121.897 119.800 -0.010 0.000 2.271 325 Q HA -0.015 4.150 4.340 -0.293 0.000 0.273 325 Q C -0.689 175.320 176.000 0.015 0.000 1.051 325 Q CA 0.423 56.225 55.803 -0.003 0.000 0.901 325 Q CB 0.162 28.911 28.738 0.018 0.000 1.174 325 Q HN 0.560 nan 8.270 nan 0.000 0.385 326 N N 2.048 120.744 118.700 -0.007 0.000 2.642 326 N HA -0.218 4.346 4.740 -0.293 0.000 0.269 326 N C -0.666 174.778 175.510 -0.110 0.000 1.073 326 N CA 0.288 53.336 53.050 -0.004 0.000 0.748 326 N CB -0.651 37.858 38.487 0.036 0.000 0.894 326 N HN 0.477 nan 8.380 nan 0.000 0.548 327 N N 1.296 119.867 118.700 -0.214 0.000 2.420 327 N HA 0.029 4.593 4.740 -0.293 0.000 0.262 327 N C 1.096 176.308 175.510 -0.496 0.000 1.144 327 N CA 0.016 52.709 53.050 -0.594 0.000 0.952 327 N CB 1.077 39.319 38.487 -0.408 0.000 1.081 327 N HN 0.435 nan 8.380 nan 0.000 0.480 328 Q N 4.670 124.009 119.800 -0.769 0.000 2.197 328 Q HA -0.079 4.085 4.340 -0.293 0.000 0.207 328 Q C 1.464 177.313 176.000 -0.252 0.000 0.984 328 Q CA 1.621 57.200 55.803 -0.374 0.000 0.869 328 Q CB -0.111 28.402 28.738 -0.373 0.000 0.906 328 Q HN 0.809 nan 8.270 nan 0.000 0.426 329 I N -0.536 119.867 120.570 -0.279 0.000 2.361 329 I HA -0.250 3.744 4.170 -0.293 0.000 0.251 329 I C 2.109 178.230 176.117 0.006 0.000 1.133 329 I CA 1.107 62.352 61.300 -0.090 0.000 1.413 329 I CB -0.556 37.432 38.000 -0.019 0.000 1.073 329 I HN 0.499 nan 8.210 nan 0.000 0.424 330 W N 2.403 123.584 121.300 -0.199 0.000 2.388 330 W HA -0.200 4.282 4.660 -0.296 0.000 0.294 330 W C 2.064 178.517 176.519 -0.109 0.000 1.212 330 W CA 1.095 58.350 57.345 -0.151 0.000 1.271 330 W CB -0.118 29.235 29.460 -0.179 0.000 1.126 330 W HN 0.202 nan 8.180 nan 0.000 0.535 331 N N 1.128 119.688 118.700 -0.234 0.000 2.142 331 N HA -0.168 4.396 4.740 -0.293 0.000 0.186 331 N C 1.726 177.080 175.510 -0.260 0.000 1.023 331 N CA 1.954 54.819 53.050 -0.308 0.000 0.852 331 N CB -0.911 37.502 38.487 -0.124 0.000 0.998 331 N HN 0.268 nan 8.380 nan 0.000 0.424 332 I N 0.655 121.144 120.570 -0.135 0.000 2.264 332 I HA -0.209 3.785 4.170 -0.293 0.000 0.248 332 I C 2.081 178.095 176.117 -0.171 0.000 1.111 332 I CA 0.762 62.000 61.300 -0.103 0.000 1.382 332 I CB -0.197 37.685 38.000 -0.197 0.000 1.060 332 I HN -0.092 nan 8.210 nan 0.000 0.418 333 V N 0.197 119.999 119.914 -0.187 0.000 2.427 333 V HA -0.274 3.670 4.120 -0.293 0.000 0.248 333 V C 2.367 178.300 176.094 -0.268 0.000 1.051 333 V CA 1.759 63.968 62.300 -0.152 0.000 1.048 333 V CB -0.539 31.261 31.823 -0.038 0.000 0.666 333 V HN 0.474 nan 8.190 nan 0.000 0.456 334 Q N -0.625 118.874 119.800 -0.501 0.000 2.033 334 Q HA -0.183 3.981 4.340 -0.293 0.000 0.196 334 Q C 2.293 178.081 176.000 -0.353 0.000 0.970 334 Q CA 1.658 57.160 55.803 -0.501 0.000 0.828 334 Q CB -0.004 28.311 28.738 -0.706 0.000 0.895 334 Q HN 0.612 nan 8.270 nan 0.000 0.440 335 E N -0.814 119.131 120.200 -0.425 0.000 2.075 335 E HA -0.057 4.118 4.350 -0.293 0.000 0.190 335 E C 1.701 178.013 176.600 -0.480 0.000 0.969 335 E CA 0.876 56.962 56.400 -0.525 0.000 0.815 335 E CB 0.258 29.464 29.700 -0.823 0.000 0.776 335 E HN 0.348 nan 8.360 nan 0.000 0.457 336 H N -0.968 118.029 119.070 -0.123 0.000 2.681 336 H HA 0.255 4.635 4.556 -0.294 0.000 0.268 336 H C 0.336 175.650 175.328 -0.024 0.000 0.967 336 H CA 0.028 56.024 56.048 -0.087 0.000 1.233 336 H CB 0.482 30.146 29.762 -0.164 0.000 1.445 336 H HN 0.075 nan 8.280 nan 0.000 0.494 337 L N 1.558 122.815 121.223 0.058 0.000 2.349 337 L HA 0.038 4.202 4.340 -0.293 0.000 0.275 337 L C -0.195 176.777 176.870 0.172 0.000 1.115 337 L CA -0.566 54.347 54.840 0.121 0.000 0.820 337 L CB 0.779 42.881 42.059 0.073 0.000 1.135 337 L HN 0.116 nan 8.230 nan 0.000 0.445 338 Y N 5.047 125.395 120.300 0.079 0.000 2.636 338 Y HA 0.354 4.730 4.550 -0.289 0.000 0.334 338 Y C -0.047 175.893 175.900 0.067 0.000 1.286 338 Y CA -0.502 57.635 58.100 0.061 0.000 1.688 338 Y CB -0.282 38.231 38.460 0.088 0.000 1.662 338 Y HN 0.278 nan 8.280 nan 0.000 0.465 339 I N 3.294 123.834 120.570 -0.051 0.000 2.330 339 I HA 0.181 4.175 4.170 -0.293 0.000 0.289 339 I C -0.536 175.469 176.117 -0.187 0.000 1.001 339 I CA -0.728 60.539 61.300 -0.055 0.000 1.193 339 I CB 1.292 39.299 38.000 0.011 0.000 1.345 339 I HN 0.282 nan 8.210 nan 0.000 0.461 340 D N 7.147 127.449 120.400 -0.164 0.000 2.232 340 D HA 0.374 4.839 4.640 -0.293 0.000 0.242 340 D C -0.478 175.683 176.300 -0.232 0.000 1.093 340 D CA -0.371 53.463 54.000 -0.277 0.000 0.845 340 D CB 1.043 41.660 40.800 -0.304 0.000 1.124 340 D HN 0.144 nan 8.370 nan 0.000 0.467 341 I N 4.090 124.444 120.570 -0.360 0.000 2.365 341 I HA 0.294 4.288 4.170 -0.293 0.000 0.291 341 I C -0.221 175.690 176.117 -0.343 0.000 1.004 341 I CA -0.476 60.671 61.300 -0.254 0.000 1.311 341 I CB 0.132 37.922 38.000 -0.350 0.000 1.401 341 I HN 0.343 nan 8.210 nan 0.000 0.491 342 F N 3.841 123.763 119.950 -0.046 0.000 2.495 342 F HA 0.406 4.937 4.527 0.005 0.000 0.327 342 F C 0.791 176.587 175.800 -0.007 0.000 1.103 342 F CA -0.564 57.421 58.000 -0.026 0.000 0.949 342 F CB 1.481 40.473 39.000 -0.012 0.000 1.142 342 F HN 0.409 nan 8.300 nan 0.000 0.457 343 D N 0.000 120.491 120.400 0.151 0.000 6.856 343 D HA 0.000 4.464 4.640 -0.293 0.000 0.175 343 D CA 0.000 54.059 54.000 0.098 0.000 0.868 343 D CB 0.000 40.828 40.800 0.046 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683