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 2of8_1_B DATA FIRST_RESID 203 DATA SEQUENCE KcSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVAANPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQcF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATR VGYNNFTRLS 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 203 K HA 0.000 nan 4.320 nan 0.000 0.191 203 K C 0.000 176.628 176.600 0.047 0.000 0.988 203 K CA 0.000 56.311 56.287 0.040 0.000 0.838 203 K CB 0.000 32.518 32.500 0.030 0.000 1.064 204 c N 3.216 121.849 118.600 0.054 0.000 2.373 204 c HA 0.534 5.103 4.570 -0.001 0.000 0.354 204 c C 0.327 174.449 174.090 0.053 0.000 1.249 204 c CA 0.029 56.401 56.329 0.072 0.000 1.784 204 c CB -0.179 42.377 42.510 0.076 0.000 2.408 204 c HN 0.625 nan 8.230 nan 0.000 0.542 205 S N 3.897 119.638 115.700 0.067 0.000 2.525 205 S HA 0.550 5.020 4.470 -0.001 0.000 0.290 205 S C 0.538 175.192 174.600 0.090 0.000 1.152 205 S CA -0.662 57.560 58.200 0.036 0.000 1.072 205 S CB 0.999 64.208 63.200 0.015 0.000 1.027 205 S HN 0.705 nan 8.310 nan 0.000 0.500 206 L N 3.617 124.801 121.223 -0.065 0.000 2.354 206 L HA 0.253 4.592 4.340 -0.001 0.000 0.212 206 L C 1.317 178.178 176.870 -0.015 0.000 1.091 206 L CA 1.029 55.760 54.840 -0.182 0.000 0.828 206 L CB -0.737 40.899 42.059 -0.705 0.000 0.973 206 L HN 0.633 nan 8.230 nan 0.000 0.461 207 T N 0.515 115.022 114.554 -0.080 0.000 2.908 207 T HA 0.457 4.806 4.350 -0.001 0.000 0.301 207 T C 0.517 175.202 174.700 -0.026 0.000 1.019 207 T CA 0.819 62.880 62.100 -0.065 0.000 1.152 207 T CB 0.263 69.089 68.868 -0.070 0.000 0.966 207 T HN 0.574 nan 8.240 nan 0.000 0.540 208 G N 2.684 111.454 108.800 -0.050 0.000 2.293 208 G HA2 0.119 4.079 3.960 -0.001 0.000 0.282 208 G HA3 0.119 4.079 3.960 -0.001 0.000 0.282 208 G C -1.825 172.957 174.900 -0.198 0.000 1.299 208 G CA -1.050 43.941 45.100 -0.180 0.000 1.018 208 G HN 0.649 nan 8.290 nan 0.000 0.478 209 K N -0.552 119.623 120.400 -0.376 0.000 2.292 209 K HA 0.622 4.942 4.320 -0.001 0.000 0.257 209 K C -1.482 174.867 176.600 -0.418 0.000 0.940 209 K CA -0.400 55.740 56.287 -0.245 0.000 0.811 209 K CB 2.224 34.628 32.500 -0.160 0.000 1.120 209 K HN 0.472 nan 8.250 nan 0.000 0.428 210 W N 0.276 121.539 121.300 -0.061 0.000 2.950 210 W HA 0.401 5.061 4.660 -0.001 0.000 0.340 210 W C -0.055 176.508 176.519 0.074 0.000 1.139 210 W CA -0.637 56.724 57.345 0.026 0.000 1.188 210 W CB 2.234 31.713 29.460 0.032 0.000 1.426 210 W HN 0.358 nan 8.180 nan 0.000 0.531 211 T N 1.863 116.641 114.554 0.373 0.000 2.907 211 T HA 0.522 4.871 4.350 -0.001 0.000 0.292 211 T C -0.626 174.160 174.700 0.144 0.000 1.043 211 T CA -0.572 61.649 62.100 0.202 0.000 1.003 211 T CB 0.762 69.683 68.868 0.088 0.000 1.084 211 T HN 0.509 nan 8.240 nan 0.000 0.483 212 N N 1.597 120.233 118.700 -0.107 0.000 2.619 212 N HA 0.333 5.073 4.740 -0.001 0.000 0.294 212 N C 0.954 176.380 175.510 -0.139 0.000 1.279 212 N CA -0.814 52.030 53.050 -0.344 0.000 0.867 212 N CB 0.272 38.149 38.487 -1.018 0.000 1.329 212 N HN 0.593 nan 8.380 nan 0.000 0.557 213 N N -0.205 118.424 118.700 -0.119 0.000 2.520 213 N HA -0.098 4.642 4.740 -0.001 0.000 0.185 213 N C 0.729 176.220 175.510 -0.031 0.000 1.068 213 N CA 0.763 53.797 53.050 -0.026 0.000 0.911 213 N CB -0.162 38.345 38.487 0.033 0.000 0.961 213 N HN 0.571 nan 8.380 nan 0.000 0.446 214 L N -0.755 120.433 121.223 -0.058 0.000 2.592 214 L HA 0.271 4.611 4.340 -0.001 0.000 0.227 214 L C 1.365 178.226 176.870 -0.015 0.000 1.127 214 L CA 0.421 55.244 54.840 -0.028 0.000 0.884 214 L CB -0.114 41.932 42.059 -0.020 0.000 1.065 214 L HN 0.341 nan 8.230 nan 0.000 0.457 215 G N -0.527 108.260 108.800 -0.022 0.000 2.175 215 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 215 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 215 G C 0.322 175.217 174.900 -0.009 0.000 0.982 215 G CA 0.210 45.304 45.100 -0.011 0.000 0.641 215 G HN 0.297 nan 8.290 nan 0.000 0.527 216 S N 0.298 115.993 115.700 -0.009 0.000 2.593 216 S HA 0.669 5.139 4.470 -0.001 0.000 0.269 216 S C 0.564 175.122 174.600 -0.071 0.000 1.334 216 S CA 0.494 58.687 58.200 -0.012 0.000 1.015 216 S CB 1.027 64.279 63.200 0.086 0.000 0.912 216 S HN 1.150 nan 8.310 nan 0.000 0.541 217 I N -0.520 119.964 120.570 -0.143 0.000 2.828 217 I HA 0.799 4.969 4.170 -0.001 0.000 0.302 217 I C -0.802 175.144 176.117 -0.285 0.000 1.101 217 I CA -1.239 59.994 61.300 -0.112 0.000 1.031 217 I CB 2.041 40.015 38.000 -0.043 0.000 1.231 217 I HN 0.741 nan 8.210 nan 0.000 0.427 218 M N 2.674 122.185 119.600 -0.148 0.000 2.520 218 M HA 0.683 5.163 4.480 -0.001 0.000 0.283 218 M C -1.338 174.948 176.300 -0.024 0.000 1.237 218 M CA -0.390 54.802 55.300 -0.179 0.000 0.885 218 M CB 2.403 34.819 32.600 -0.307 0.000 1.727 218 M HN 0.686 nan 8.290 nan 0.000 0.468 219 T N 0.533 115.063 114.554 -0.040 0.000 2.812 219 T HA 0.751 5.100 4.350 -0.001 0.000 0.282 219 T C -0.652 174.018 174.700 -0.049 0.000 0.990 219 T CA -0.556 61.533 62.100 -0.019 0.000 0.960 219 T CB 1.069 69.920 68.868 -0.029 0.000 0.948 219 T HN 0.694 nan 8.240 nan 0.000 0.438 220 I N 3.249 123.790 120.570 -0.049 0.000 2.378 220 I HA 0.435 4.605 4.170 -0.001 0.000 0.291 220 I C 0.940 177.015 176.117 -0.070 0.000 0.992 220 I CA -1.098 60.133 61.300 -0.115 0.000 1.154 220 I CB 1.757 39.570 38.000 -0.310 0.000 1.315 220 I HN 0.537 nan 8.210 nan 0.000 0.448 221 R N 3.401 123.884 120.500 -0.029 0.000 2.611 221 R HA 0.600 4.940 4.340 -0.001 0.000 0.243 221 R C 0.157 176.450 176.300 -0.012 0.000 1.260 221 R CA -0.750 55.342 56.100 -0.014 0.000 1.095 221 R CB 0.318 30.621 30.300 0.006 0.000 1.259 221 R HN 0.678 nan 8.270 nan 0.000 0.575 222 A N 0.808 123.627 122.820 -0.001 0.000 2.498 222 A HA 0.210 4.530 4.320 -0.001 0.000 0.239 222 A C -0.047 177.557 177.584 0.033 0.000 1.068 222 A CA -0.280 51.757 52.037 0.001 0.000 0.766 222 A CB 0.274 19.274 19.000 0.000 0.000 1.003 222 A HN 0.321 nan 8.150 nan 0.000 0.497 223 V N 4.411 124.341 119.914 0.026 0.000 2.432 223 V HA 0.185 4.304 4.120 -0.001 0.000 0.275 223 V C 0.513 176.639 176.094 0.053 0.000 1.043 223 V CA -0.616 61.727 62.300 0.072 0.000 0.925 223 V CB 0.668 32.516 31.823 0.040 0.000 0.985 223 V HN 1.095 nan 8.190 nan 0.000 0.466 224 N N 3.601 122.337 118.700 0.059 0.000 2.366 224 N HA 0.081 4.821 4.740 -0.001 0.000 0.277 224 N C 1.383 176.911 175.510 0.030 0.000 1.275 224 N CA 0.029 53.098 53.050 0.032 0.000 0.964 224 N CB 0.288 38.787 38.487 0.020 0.000 1.167 224 N HN 0.510 nan 8.380 nan 0.000 0.568 225 S N -0.906 114.805 115.700 0.019 0.000 2.442 225 S HA -0.091 4.378 4.470 -0.001 0.000 0.236 225 S C 1.315 175.925 174.600 0.018 0.000 1.007 225 S CA 0.518 58.729 58.200 0.018 0.000 0.965 225 S CB -0.380 62.827 63.200 0.012 0.000 0.773 225 S HN 0.605 nan 8.310 nan 0.000 0.504 226 R N 0.653 121.160 120.500 0.012 0.000 2.310 226 R HA 0.279 4.618 4.340 -0.001 0.000 0.202 226 R C 1.533 177.835 176.300 0.003 0.000 0.933 226 R CA 0.407 56.508 56.100 0.001 0.000 1.054 226 R CB -0.197 30.096 30.300 -0.011 0.000 0.985 226 R HN 0.591 nan 8.270 nan 0.000 0.489 227 G N 1.388 110.209 108.800 0.035 0.000 2.159 227 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.256 227 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.256 227 G C -0.275 174.703 174.900 0.129 0.000 0.977 227 G CA -0.084 45.063 45.100 0.078 0.000 0.652 227 G HN 0.398 nan 8.290 nan 0.000 0.531 228 E N -0.365 119.869 120.200 0.056 0.000 2.331 228 E HA 0.623 4.973 4.350 -0.001 0.000 0.272 228 E C 0.029 176.675 176.600 0.077 0.000 1.036 228 E CA -0.254 56.129 56.400 -0.029 0.000 0.864 228 E CB 0.661 30.319 29.700 -0.069 0.000 1.035 228 E HN 0.643 nan 8.360 nan 0.000 0.408 229 F N -1.426 118.497 119.950 -0.046 0.000 2.631 229 F HA 0.586 5.112 4.527 -0.001 0.000 0.308 229 F C -0.479 175.273 175.800 -0.080 0.000 1.097 229 F CA -1.068 56.890 58.000 -0.071 0.000 0.952 229 F CB 1.149 40.087 39.000 -0.103 0.000 1.307 229 F HN 0.343 nan 8.300 nan 0.000 0.450 230 T N -0.967 113.656 114.554 0.116 0.000 2.927 230 T HA 1.005 5.355 4.350 -0.001 0.000 0.286 230 T C -0.283 174.459 174.700 0.070 0.000 1.040 230 T CA -0.376 61.744 62.100 0.033 0.000 1.010 230 T CB 1.561 70.424 68.868 -0.009 0.000 1.177 230 T HN 1.848 nan 8.240 nan 0.000 0.546 231 G N -0.456 108.348 108.800 0.007 0.000 2.341 231 G HA2 0.538 4.498 3.960 -0.001 0.000 0.299 231 G HA3 0.538 4.498 3.960 -0.001 0.000 0.299 231 G C -1.478 173.416 174.900 -0.010 0.000 1.274 231 G CA -0.673 44.417 45.100 -0.016 0.000 0.853 231 G HN 0.896 nan 8.290 nan 0.000 0.493 232 T N -0.095 114.459 114.554 0.001 0.000 2.916 232 T HA 0.569 4.918 4.350 -0.001 0.000 0.298 232 T C -1.868 172.885 174.700 0.088 0.000 1.031 232 T CA -0.226 61.904 62.100 0.051 0.000 0.993 232 T CB 1.813 70.706 68.868 0.041 0.000 1.045 232 T HN 0.526 nan 8.240 nan 0.000 0.454 233 Y N 2.688 123.011 120.300 0.037 0.000 2.341 233 Y HA 0.681 5.231 4.550 -0.001 0.000 0.338 233 Y C -1.226 174.806 175.900 0.219 0.000 0.965 233 Y CA -1.390 56.775 58.100 0.108 0.000 1.108 233 Y CB 1.249 39.759 38.460 0.084 0.000 1.180 233 Y HN 0.523 nan 8.280 nan 0.000 0.458 234 L N 6.318 127.625 121.223 0.139 0.000 2.324 234 L HA 0.410 4.749 4.340 -0.001 0.000 0.274 234 L C -0.191 176.828 176.870 0.248 0.000 1.012 234 L CA -0.119 54.852 54.840 0.219 0.000 0.859 234 L CB 1.086 43.190 42.059 0.074 0.000 1.224 234 L HN 0.681 nan 8.230 nan 0.000 0.429 235 T N 3.074 117.936 114.554 0.513 0.000 2.907 235 T HA 0.426 4.776 4.350 -0.001 0.000 0.298 235 T C 1.266 176.042 174.700 0.126 0.000 1.017 235 T CA 0.279 62.615 62.100 0.394 0.000 1.118 235 T CB 1.192 70.248 68.868 0.313 0.000 0.948 235 T HN 0.782 nan 8.240 nan 0.000 0.531 236 A N 4.258 127.125 122.820 0.077 0.000 2.123 236 A HA 0.384 4.703 4.320 -0.001 0.000 0.214 236 A C 0.819 178.389 177.584 -0.024 0.000 1.152 236 A CA 0.852 52.896 52.037 0.011 0.000 0.728 236 A CB -0.243 18.761 19.000 0.008 0.000 0.814 236 A HN 1.042 nan 8.150 nan 0.000 0.464 237 V N -5.302 114.592 119.914 -0.034 0.000 3.007 237 V HA 0.954 5.074 4.120 -0.001 0.000 0.311 237 V C -0.479 175.544 176.094 -0.119 0.000 1.120 237 V CA -0.500 61.758 62.300 -0.069 0.000 0.980 237 V CB 1.115 32.905 31.823 -0.055 0.000 1.033 237 V HN 0.968 nan 8.190 nan 0.000 0.429 238 A N 1.960 124.712 122.820 -0.113 0.000 2.557 238 A HA 0.965 5.284 4.320 -0.001 0.000 0.292 238 A C 0.873 178.409 177.584 -0.081 0.000 1.139 238 A CA -0.145 51.824 52.037 -0.112 0.000 0.665 238 A CB 0.793 19.767 19.000 -0.044 0.000 1.285 238 A HN 2.223 nan 8.150 nan 0.000 0.433 239 A N -0.058 122.721 122.820 -0.068 0.000 1.933 239 A HA 0.033 4.353 4.320 -0.001 0.000 0.218 239 A C 0.589 178.155 177.584 -0.031 0.000 1.175 239 A CA 1.558 53.566 52.037 -0.047 0.000 0.628 239 A CB -0.368 18.602 19.000 -0.049 0.000 0.814 239 A HN 0.627 nan 8.150 nan 0.000 0.444 240 N N -0.385 118.305 118.700 -0.018 0.000 2.716 240 N HA 0.216 4.955 4.740 -0.001 0.000 0.253 240 N C -2.522 172.944 175.510 -0.074 0.000 1.170 240 N CA -1.113 51.921 53.050 -0.027 0.000 0.807 240 N CB 1.506 39.992 38.487 -0.000 0.000 1.183 240 N HN 0.172 nan 8.380 nan 0.000 0.524 241 P HA -0.077 nan 4.420 nan 0.000 0.220 241 P C 1.424 178.633 177.300 -0.153 0.000 1.148 241 P CA 0.844 63.862 63.100 -0.135 0.000 0.803 241 P CB 0.325 31.970 31.700 -0.092 0.000 0.782 242 G N 0.468 109.204 108.800 -0.106 0.000 2.448 242 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 242 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 242 G C 1.371 176.199 174.900 -0.120 0.000 1.127 242 G CA 0.357 45.401 45.100 -0.094 0.000 0.766 242 G HN 0.246 nan 8.290 nan 0.000 0.552 243 N N 0.290 118.899 118.700 -0.151 0.000 2.383 243 N HA 0.121 4.861 4.740 -0.001 0.000 0.192 243 N C 0.457 175.706 175.510 -0.434 0.000 1.141 243 N CA -0.065 52.886 53.050 -0.164 0.000 0.851 243 N CB 0.278 38.752 38.487 -0.021 0.000 0.976 243 N HN 0.305 nan 8.380 nan 0.000 0.465 244 I N 1.375 121.583 120.570 -0.604 0.000 2.533 244 I HA -0.009 4.161 4.170 -0.001 0.000 0.284 244 I C 0.749 176.576 176.117 -0.483 0.000 1.109 244 I CA 0.152 60.836 61.300 -1.028 0.000 1.412 244 I CB 0.503 38.110 38.000 -0.656 0.000 1.396 244 I HN 0.011 nan 8.210 nan 0.000 0.543 245 T N 4.090 118.455 114.554 -0.316 0.000 2.916 245 T HA 0.595 4.945 4.350 -0.001 0.000 0.292 245 T C -0.261 174.605 174.700 0.277 0.000 1.055 245 T CA -1.042 61.112 62.100 0.090 0.000 1.009 245 T CB 1.297 70.287 68.868 0.202 0.000 1.118 245 T HN 0.285 nan 8.240 nan 0.000 0.497 246 L N 2.046 123.397 121.223 0.213 0.000 2.490 246 L HA 0.379 4.719 4.340 -0.001 0.000 0.274 246 L C 0.387 177.431 176.870 0.290 0.000 1.201 246 L CA 0.071 55.055 54.840 0.239 0.000 0.869 246 L CB 0.526 42.671 42.059 0.144 0.000 1.123 246 L HN 0.743 nan 8.230 nan 0.000 0.484 247 S N 3.406 119.293 115.700 0.311 0.000 2.538 247 S HA 0.511 4.980 4.470 -0.001 0.000 0.288 247 S C -2.503 172.163 174.600 0.111 0.000 1.108 247 S CA -1.081 57.262 58.200 0.239 0.000 0.971 247 S CB 2.221 65.586 63.200 0.275 0.000 1.041 247 S HN 0.396 nan 8.310 nan 0.000 0.483 248 P HA 0.423 nan 4.420 nan 0.000 0.275 248 P C -1.213 176.064 177.300 -0.039 0.000 1.228 248 P CA -0.617 62.485 63.100 0.004 0.000 0.786 248 P CB 0.487 32.168 31.700 -0.031 0.000 0.927 249 L N 1.162 122.365 121.223 -0.034 0.000 2.354 249 L HA 0.899 5.238 4.340 -0.001 0.000 0.264 249 L C -1.249 175.586 176.870 -0.059 0.000 1.008 249 L CA -1.083 53.739 54.840 -0.031 0.000 0.819 249 L CB 1.750 43.781 42.059 -0.047 0.000 1.339 249 L HN 0.187 nan 8.230 nan 0.000 0.420 250 L N 1.272 122.456 121.223 -0.065 0.000 2.505 250 L HA 0.999 5.339 4.340 -0.001 0.000 0.266 250 L C -0.354 176.354 176.870 -0.271 0.000 0.954 250 L CA 0.461 55.192 54.840 -0.182 0.000 0.852 250 L CB 1.739 43.719 42.059 -0.131 0.000 1.282 250 L HN 1.077 nan 8.230 nan 0.000 0.403 251 G N 4.111 112.477 108.800 -0.725 0.000 2.663 251 G HA2 0.723 4.682 3.960 -0.001 0.000 0.299 251 G HA3 0.723 4.682 3.960 -0.001 0.000 0.299 251 G C -1.831 172.485 174.900 -0.974 0.000 1.372 251 G CA -0.600 44.019 45.100 -0.802 0.000 0.781 251 G HN 0.575 nan 8.290 nan 0.000 0.491 252 I N 0.261 120.584 120.570 -0.412 0.000 2.619 252 I HA 0.399 4.569 4.170 -0.001 0.000 0.292 252 I C -0.373 175.893 176.117 0.249 0.000 1.100 252 I CA -0.849 60.392 61.300 -0.097 0.000 1.043 252 I CB 2.397 40.340 38.000 -0.096 0.000 1.239 252 I HN 0.766 nan 8.210 nan 0.000 0.420 253 Q N 3.208 123.213 119.800 0.342 0.000 2.297 253 Q HA 0.551 4.891 4.340 -0.001 0.000 0.269 253 Q C -1.203 174.836 176.000 0.065 0.000 1.051 253 Q CA -0.930 55.055 55.803 0.302 0.000 0.869 253 Q CB 1.657 30.575 28.738 0.301 0.000 1.346 253 Q HN 0.530 nan 8.270 nan 0.000 0.457 254 H N 0.702 119.859 119.070 0.145 0.000 2.722 254 H HA 0.124 4.680 4.556 -0.000 0.000 0.328 254 H C 0.409 175.781 175.328 0.074 0.000 1.067 254 H CA -0.134 55.967 56.048 0.088 0.000 1.447 254 H CB 1.172 30.972 29.762 0.063 0.000 1.469 254 H HN 0.543 nan 8.280 nan 0.000 0.544 255 K N 2.839 123.326 120.400 0.146 0.000 2.098 255 K HA -0.053 4.266 4.320 -0.001 0.000 0.203 255 K C 2.023 178.674 176.600 0.085 0.000 1.051 255 K CA 0.685 57.029 56.287 0.094 0.000 0.957 255 K CB 0.170 32.708 32.500 0.065 0.000 0.738 255 K HN 0.507 nan 8.250 nan 0.000 0.447 256 R N 0.813 121.369 120.500 0.093 0.000 2.093 256 R HA 0.074 4.414 4.340 -0.001 0.000 0.224 256 R C 0.426 176.760 176.300 0.056 0.000 1.101 256 R CA 0.525 56.664 56.100 0.065 0.000 0.979 256 R CB 0.001 30.336 30.300 0.059 0.000 0.877 256 R HN 0.022 nan 8.270 nan 0.000 0.441 257 A N 0.585 123.445 122.820 0.066 0.000 2.511 257 A HA 0.053 4.373 4.320 -0.001 0.000 0.242 257 A C 1.188 178.795 177.584 0.039 0.000 1.069 257 A CA 0.508 52.568 52.037 0.039 0.000 0.763 257 A CB 0.471 19.484 19.000 0.022 0.000 1.001 257 A HN 0.589 nan 8.150 nan 0.000 0.498 258 S N 1.705 117.424 115.700 0.031 0.000 2.383 258 S HA -0.121 4.349 4.470 -0.001 0.000 0.227 258 S C 0.721 175.339 174.600 0.031 0.000 1.026 258 S CA 1.423 59.645 58.200 0.036 0.000 0.981 258 S CB -0.177 63.048 63.200 0.041 0.000 0.818 258 S HN 0.747 nan 8.310 nan 0.000 0.472 259 Q N 2.431 122.236 119.800 0.009 0.000 2.788 259 Q HA 0.407 4.747 4.340 -0.001 0.000 0.261 259 Q C -2.795 173.155 176.000 -0.083 0.000 1.029 259 Q CA -2.192 53.580 55.803 -0.052 0.000 0.848 259 Q CB 1.762 30.462 28.738 -0.063 0.000 1.185 259 Q HN 0.449 nan 8.270 nan 0.000 0.482 260 P HA 0.041 nan 4.420 nan 0.000 0.275 260 P C -0.208 177.150 177.300 0.096 0.000 1.228 260 P CA -0.058 63.087 63.100 0.073 0.000 0.786 260 P CB 1.235 33.026 31.700 0.152 0.000 0.927 261 T N 2.796 117.403 114.554 0.088 0.000 2.849 261 T HA 0.582 4.931 4.350 -0.001 0.000 0.284 261 T C 0.073 174.942 174.700 0.281 0.000 1.004 261 T CA 0.274 62.403 62.100 0.048 0.000 1.021 261 T CB -0.036 68.821 68.868 -0.018 0.000 1.013 261 T HN 0.485 nan 8.240 nan 0.000 0.527 262 F N -2.131 117.903 119.950 0.139 0.000 2.773 262 F HA 0.775 5.302 4.527 -0.000 0.000 0.314 262 F C -0.472 175.426 175.800 0.163 0.000 1.160 262 F CA -1.353 56.757 58.000 0.183 0.000 0.920 262 F CB 1.007 40.140 39.000 0.221 0.000 1.323 262 F HN 0.812 nan 8.300 nan 0.000 0.457 263 G N 0.307 109.363 108.800 0.427 0.000 2.690 263 G HA2 0.752 4.711 3.960 -0.001 0.000 0.293 263 G HA3 0.752 4.711 3.960 -0.001 0.000 0.293 263 G C -2.203 172.952 174.900 0.426 0.000 1.399 263 G CA -0.869 44.396 45.100 0.275 0.000 0.890 263 G HN 1.317 nan 8.290 nan 0.000 0.485 264 F N -1.406 118.698 119.950 0.255 0.000 2.668 264 F HA 0.818 5.345 4.527 -0.000 0.000 0.309 264 F C -0.628 175.236 175.800 0.108 0.000 1.117 264 F CA -1.185 56.878 58.000 0.105 0.000 0.951 264 F CB 1.556 40.645 39.000 0.149 0.000 1.323 264 F HN 0.447 nan 8.300 nan 0.000 0.451 265 T N 2.142 116.829 114.554 0.221 0.000 2.824 265 T HA 0.618 4.968 4.350 -0.001 0.000 0.280 265 T C -0.913 173.836 174.700 0.082 0.000 0.995 265 T CA -0.625 61.526 62.100 0.086 0.000 1.009 265 T CB 1.716 70.588 68.868 0.007 0.000 0.955 265 T HN 0.565 nan 8.240 nan 0.000 0.452 266 V N 3.545 123.396 119.914 -0.104 0.000 2.347 266 V HA 0.258 4.378 4.120 -0.001 0.000 0.280 266 V C -0.105 175.615 176.094 -0.624 0.000 1.021 266 V CA -0.889 61.145 62.300 -0.444 0.000 0.847 266 V CB 0.695 31.947 31.823 -0.953 0.000 0.990 266 V HN 0.946 nan 8.190 nan 0.000 0.444 267 H N 4.718 123.501 119.070 -0.477 0.000 2.911 267 H HA 0.278 4.833 4.556 -0.001 0.000 0.273 267 H C -0.584 174.521 175.328 -0.372 0.000 1.157 267 H CA -0.554 55.280 56.048 -0.357 0.000 1.402 267 H CB 0.232 29.891 29.762 -0.172 0.000 1.463 267 H HN 0.670 nan 8.280 nan 0.000 0.475 268 W N 4.842 125.941 121.300 -0.335 0.000 2.308 268 W HA 0.030 4.690 4.660 -0.001 0.000 0.324 268 W C 0.754 177.012 176.519 -0.436 0.000 1.387 268 W CA -0.658 56.427 57.345 -0.433 0.000 1.250 268 W CB 0.393 29.400 29.460 -0.755 0.000 1.257 268 W HN 0.670 nan 8.180 nan 0.000 0.554 269 N N 2.055 120.832 118.700 0.129 0.000 2.398 269 N HA 0.016 4.756 4.740 -0.001 0.000 0.188 269 N C 0.499 176.136 175.510 0.212 0.000 1.122 269 N CA 0.389 53.566 53.050 0.212 0.000 0.866 269 N CB -0.120 38.550 38.487 0.306 0.000 0.970 269 N HN 0.470 nan 8.380 nan 0.000 0.462 270 F N -2.759 117.270 119.950 0.131 0.000 2.781 270 F HA 0.552 5.079 4.527 -0.001 0.000 0.322 270 F C 0.324 176.141 175.800 0.027 0.000 1.108 270 F CA -0.810 57.231 58.000 0.069 0.000 1.179 270 F CB -0.029 39.006 39.000 0.058 0.000 1.072 270 F HN -0.211 nan 8.300 nan 0.000 0.545 271 S N -0.117 115.378 115.700 -0.343 0.000 2.607 271 S HA 0.371 4.840 4.470 -0.001 0.000 0.273 271 S C 0.195 174.671 174.600 -0.205 0.000 1.148 271 S CA -0.483 57.552 58.200 -0.275 0.000 0.833 271 S CB 1.424 64.329 63.200 -0.491 0.000 1.130 271 S HN 0.123 nan 8.310 nan 0.000 0.470 272 E N 1.250 121.366 120.200 -0.141 0.000 2.489 272 E HA 0.115 4.464 4.350 -0.001 0.000 0.193 272 E C 0.776 177.312 176.600 -0.107 0.000 1.057 272 E CA 0.181 56.511 56.400 -0.117 0.000 0.866 272 E CB 0.088 29.741 29.700 -0.079 0.000 0.916 272 E HN 0.601 nan 8.360 nan 0.000 0.500 273 S N -0.203 115.439 115.700 -0.096 0.000 2.645 273 S HA 0.503 4.973 4.470 -0.001 0.000 0.266 273 S C 0.320 174.983 174.600 0.104 0.000 1.258 273 S CA -0.493 57.699 58.200 -0.014 0.000 0.990 273 S CB 1.889 65.061 63.200 -0.047 0.000 0.967 273 S HN -0.126 nan 8.310 nan 0.000 0.556 274 T N 1.158 115.783 114.554 0.118 0.000 2.933 274 T HA 0.590 4.940 4.350 -0.001 0.000 0.305 274 T C -0.956 173.808 174.700 0.106 0.000 1.092 274 T CA -0.553 61.569 62.100 0.036 0.000 1.008 274 T CB 1.859 70.702 68.868 -0.041 0.000 1.102 274 T HN 0.721 nan 8.240 nan 0.000 0.469 275 T N 2.169 116.746 114.554 0.039 0.000 2.856 275 T HA 0.699 5.048 4.350 -0.001 0.000 0.283 275 T C -0.142 174.506 174.700 -0.087 0.000 1.008 275 T CA -0.716 61.392 62.100 0.014 0.000 0.997 275 T CB 1.345 70.264 68.868 0.084 0.000 0.992 275 T HN 0.619 nan 8.240 nan 0.000 0.454 276 V N 0.360 120.203 119.914 -0.119 0.000 2.628 276 V HA 0.846 4.966 4.120 -0.001 0.000 0.306 276 V C -1.289 174.653 176.094 -0.253 0.000 1.045 276 V CA -1.026 61.204 62.300 -0.116 0.000 0.905 276 V CB 1.060 32.846 31.823 -0.063 0.000 0.997 276 V HN 0.716 nan 8.190 nan 0.000 0.436 277 F N 2.125 121.862 119.950 -0.355 0.000 2.508 277 F HA 0.844 5.370 4.527 -0.001 0.000 0.325 277 F C 0.619 176.232 175.800 -0.311 0.000 1.090 277 F CA -0.174 57.621 58.000 -0.342 0.000 0.945 277 F CB 2.508 41.042 39.000 -0.777 0.000 1.156 277 F HN 0.878 nan 8.300 nan 0.000 0.463 278 T N -0.515 114.025 114.554 -0.024 0.000 2.903 278 T HA 0.959 5.309 4.350 -0.001 0.000 0.299 278 T C -0.434 174.075 174.700 -0.319 0.000 1.093 278 T CA -0.666 61.312 62.100 -0.204 0.000 1.002 278 T CB 1.973 70.751 68.868 -0.149 0.000 1.127 278 T HN 1.067 nan 8.240 nan 0.000 0.488 279 G N 0.219 108.542 108.800 -0.796 0.000 2.348 279 G HA2 0.528 4.488 3.960 -0.001 0.000 0.296 279 G HA3 0.528 4.488 3.960 -0.001 0.000 0.296 279 G C -2.189 172.227 174.900 -0.807 0.000 1.258 279 G CA -0.760 43.970 45.100 -0.616 0.000 0.868 279 G HN 0.906 nan 8.290 nan 0.000 0.488 280 Q N -1.288 118.315 119.800 -0.328 0.000 2.359 280 Q HA 0.530 4.869 4.340 -0.001 0.000 0.274 280 Q C -1.347 174.570 176.000 -0.139 0.000 1.074 280 Q CA -0.717 54.921 55.803 -0.276 0.000 0.810 280 Q CB 2.549 30.983 28.738 -0.506 0.000 1.342 280 Q HN 0.794 nan 8.270 nan 0.000 0.427 281 c N 4.973 123.529 118.600 -0.072 0.000 2.303 281 c HA 0.604 5.173 4.570 -0.001 0.000 0.341 281 c C -1.010 172.949 174.090 -0.220 0.000 1.244 281 c CA -0.354 55.951 56.329 -0.039 0.000 1.765 281 c CB -1.310 41.209 42.510 0.015 0.000 2.379 281 c HN 0.669 nan 8.230 nan 0.000 0.530 282 F N 5.944 125.987 119.950 0.154 0.000 2.450 282 F HA 0.682 5.208 4.527 -0.001 0.000 0.332 282 F C 0.418 176.292 175.800 0.123 0.000 1.093 282 F CA -0.804 57.269 58.000 0.122 0.000 1.003 282 F CB 1.070 40.135 39.000 0.108 0.000 1.151 282 F HN 0.355 nan 8.300 nan 0.000 0.474 283 I N 1.795 122.540 120.570 0.292 0.000 2.406 283 I HA 0.355 4.525 4.170 -0.001 0.000 0.290 283 I C -0.602 175.613 176.117 0.162 0.000 0.999 283 I CA -0.993 60.424 61.300 0.194 0.000 1.124 283 I CB 1.385 39.466 38.000 0.134 0.000 1.289 283 I HN 0.502 nan 8.210 nan 0.000 0.441 284 D N 4.899 125.375 120.400 0.126 0.000 2.478 284 D HA 0.247 4.887 4.640 -0.001 0.000 0.274 284 D C 0.889 177.229 176.300 0.067 0.000 1.234 284 D CA -0.468 53.584 54.000 0.086 0.000 1.069 284 D CB 0.665 41.507 40.800 0.070 0.000 1.113 284 D HN 0.405 nan 8.370 nan 0.000 0.571 285 R N -0.980 119.549 120.500 0.048 0.000 2.120 285 R HA -0.036 4.303 4.340 -0.001 0.000 0.234 285 R C 1.220 177.541 176.300 0.035 0.000 1.123 285 R CA 1.373 57.496 56.100 0.039 0.000 0.975 285 R CB -0.541 29.776 30.300 0.029 0.000 0.866 285 R HN 0.537 nan 8.270 nan 0.000 0.446 286 N N -0.769 117.953 118.700 0.036 0.000 2.336 286 N HA 0.075 4.815 4.740 -0.001 0.000 0.189 286 N C 0.588 176.117 175.510 0.032 0.000 1.113 286 N CA 0.422 53.490 53.050 0.030 0.000 0.858 286 N CB 1.152 39.655 38.487 0.026 0.000 0.970 286 N HN 0.301 nan 8.380 nan 0.000 0.471 287 G N 1.254 110.080 108.800 0.043 0.000 2.157 287 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.248 287 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.248 287 G C 0.056 174.987 174.900 0.053 0.000 0.979 287 G CA -0.231 44.896 45.100 0.045 0.000 0.650 287 G HN 0.362 nan 8.290 nan 0.000 0.529 288 K N 1.190 121.627 120.400 0.062 0.000 2.339 288 K HA 0.394 4.713 4.320 -0.001 0.000 0.286 288 K C 0.270 176.947 176.600 0.127 0.000 1.050 288 K CA -0.180 56.153 56.287 0.076 0.000 0.956 288 K CB 0.276 32.819 32.500 0.071 0.000 0.990 288 K HN 0.441 nan 8.250 nan 0.000 0.475 289 E N 2.235 122.527 120.200 0.154 0.000 2.242 289 E HA 0.300 4.650 4.350 -0.001 0.000 0.275 289 E C -1.280 175.529 176.600 0.348 0.000 1.002 289 E CA -0.847 55.708 56.400 0.258 0.000 0.841 289 E CB 2.313 32.199 29.700 0.311 0.000 1.109 289 E HN 0.251 nan 8.360 nan 0.000 0.394 290 V N 4.067 124.208 119.914 0.380 0.000 2.760 290 V HA 0.340 4.459 4.120 -0.001 0.000 0.309 290 V C -1.455 174.857 176.094 0.365 0.000 1.077 290 V CA -0.709 61.834 62.300 0.405 0.000 0.910 290 V CB 1.461 33.487 31.823 0.338 0.000 1.008 290 V HN 0.531 nan 8.190 nan 0.000 0.424 291 L N 7.108 128.510 121.223 0.298 0.000 2.260 291 L HA 0.572 4.912 4.340 -0.001 0.000 0.289 291 L C -0.023 177.109 176.870 0.436 0.000 1.057 291 L CA -0.600 54.396 54.840 0.260 0.000 0.811 291 L CB 0.968 43.009 42.059 -0.029 0.000 1.184 291 L HN 0.439 nan 8.230 nan 0.000 0.429 292 K N 3.392 124.045 120.400 0.421 0.000 2.262 292 K HA 0.406 4.725 4.320 -0.001 0.000 0.282 292 K C 0.095 176.897 176.600 0.338 0.000 1.066 292 K CA -0.189 56.338 56.287 0.400 0.000 0.901 292 K CB 1.615 34.371 32.500 0.428 0.000 1.089 292 K HN 0.705 nan 8.250 nan 0.000 0.476 293 T N -0.035 114.767 114.554 0.412 0.000 2.906 293 T HA 0.702 5.051 4.350 -0.001 0.000 0.295 293 T C -0.056 174.852 174.700 0.346 0.000 1.075 293 T CA -0.984 61.347 62.100 0.386 0.000 1.005 293 T CB 1.518 70.776 68.868 0.651 0.000 1.136 293 T HN 0.206 nan 8.240 nan 0.000 0.498 294 M N 1.999 121.726 119.600 0.211 0.000 2.662 294 M HA 0.611 5.091 4.480 -0.001 0.000 0.310 294 M C -1.105 175.231 176.300 0.059 0.000 1.204 294 M CA -0.716 54.623 55.300 0.065 0.000 0.891 294 M CB 2.293 34.868 32.600 -0.043 0.000 1.732 294 M HN 0.958 nan 8.290 nan 0.000 0.467 295 W N 1.446 122.668 121.300 -0.130 0.000 3.083 295 W HA 0.776 5.436 4.660 -0.000 0.000 0.333 295 W C -2.613 173.757 176.519 -0.248 0.000 1.217 295 W CA -0.937 56.182 57.345 -0.376 0.000 1.170 295 W CB 1.006 29.935 29.460 -0.885 0.000 1.437 295 W HN 0.519 nan 8.180 nan 0.000 0.557 296 L N 3.505 124.812 121.223 0.140 0.000 2.356 296 L HA 0.450 4.790 4.340 -0.001 0.000 0.277 296 L C -0.857 176.142 176.870 0.214 0.000 0.996 296 L CA -1.046 53.887 54.840 0.155 0.000 0.822 296 L CB 1.899 43.973 42.059 0.025 0.000 1.256 296 L HN 0.299 nan 8.230 nan 0.000 0.413 297 L N 4.171 125.573 121.223 0.298 0.000 2.294 297 L HA 0.522 4.862 4.340 -0.001 0.000 0.283 297 L C -0.317 176.604 176.870 0.086 0.000 1.015 297 L CA -0.383 54.549 54.840 0.153 0.000 0.831 297 L CB 1.105 43.227 42.059 0.106 0.000 1.217 297 L HN 0.510 nan 8.230 nan 0.000 0.420 298 R N 3.264 123.794 120.500 0.049 0.000 2.207 298 R HA 0.603 4.943 4.340 -0.001 0.000 0.334 298 R C -0.491 175.804 176.300 -0.008 0.000 1.013 298 R CA 0.001 56.109 56.100 0.013 0.000 0.858 298 R CB 0.643 30.947 30.300 0.006 0.000 1.094 298 R HN 0.807 nan 8.270 nan 0.000 0.457 299 S N 2.145 117.824 115.700 -0.036 0.000 2.646 299 S HA 0.338 4.808 4.470 -0.001 0.000 0.276 299 S C -0.117 174.445 174.600 -0.064 0.000 1.222 299 S CA -0.802 57.361 58.200 -0.061 0.000 1.014 299 S CB 1.591 64.741 63.200 -0.082 0.000 0.991 299 S HN 0.563 nan 8.310 nan 0.000 0.533 300 S N 1.020 116.677 115.700 -0.072 0.000 2.499 300 S HA 0.513 4.983 4.470 -0.001 0.000 0.275 300 S C -0.083 174.460 174.600 -0.094 0.000 1.257 300 S CA -0.536 57.622 58.200 -0.070 0.000 1.050 300 S CB -0.723 62.436 63.200 -0.067 0.000 0.937 300 S HN 1.181 nan 8.310 nan 0.000 0.490 301 V N 3.631 123.493 119.914 -0.087 0.000 3.103 301 V HA 0.634 4.754 4.120 -0.001 0.000 0.318 301 V C 0.759 176.787 176.094 -0.109 0.000 1.114 301 V CA -0.933 61.288 62.300 -0.131 0.000 1.020 301 V CB 1.455 33.221 31.823 -0.095 0.000 1.085 301 V HN 0.725 nan 8.190 nan 0.000 0.446 302 N N 1.549 120.125 118.700 -0.207 0.000 2.216 302 N HA 0.023 4.762 4.740 -0.001 0.000 0.183 302 N C 0.130 175.657 175.510 0.028 0.000 1.017 302 N CA 1.751 54.727 53.050 -0.123 0.000 0.861 302 N CB -0.380 37.969 38.487 -0.230 0.000 0.986 302 N HN 1.065 nan 8.380 nan 0.000 0.428 303 D N -2.274 118.222 120.400 0.160 0.000 2.692 303 D HA 0.097 4.737 4.640 -0.001 0.000 0.303 303 D C 0.479 176.902 176.300 0.205 0.000 1.278 303 D CA -0.701 53.404 54.000 0.176 0.000 0.852 303 D CB 0.332 41.236 40.800 0.173 0.000 1.375 303 D HN -0.113 nan 8.370 nan 0.000 0.453 304 I N 0.399 121.045 120.570 0.127 0.000 2.567 304 I HA -0.194 3.976 4.170 -0.001 0.000 0.257 304 I C 1.723 177.905 176.117 0.108 0.000 1.184 304 I CA 1.714 63.075 61.300 0.100 0.000 1.451 304 I CB -0.008 38.030 38.000 0.065 0.000 1.089 304 I HN 0.514 nan 8.210 nan 0.000 0.441 305 S N -0.455 115.291 115.700 0.078 0.000 2.507 305 S HA -0.162 4.308 4.470 -0.001 0.000 0.235 305 S C 1.426 176.009 174.600 -0.027 0.000 0.988 305 S CA 0.734 58.922 58.200 -0.020 0.000 0.944 305 S CB -0.564 62.543 63.200 -0.156 0.000 0.762 305 S HN 0.608 nan 8.310 nan 0.000 0.526 306 Y N 0.984 121.354 120.300 0.117 0.000 2.458 306 Y HA 0.309 4.859 4.550 -0.000 0.000 0.256 306 Y C 1.815 177.628 175.900 -0.146 0.000 1.159 306 Y CA -0.345 57.765 58.100 0.016 0.000 1.261 306 Y CB -0.177 38.253 38.460 -0.050 0.000 1.119 306 Y HN 0.317 nan 8.280 nan 0.000 0.524 307 D N 0.757 121.230 120.400 0.121 0.000 2.182 307 D HA -0.225 4.414 4.640 -0.001 0.000 0.201 307 D C 2.044 178.344 176.300 -0.001 0.000 0.986 307 D CA 1.714 55.743 54.000 0.049 0.000 0.847 307 D CB -0.205 40.647 40.800 0.088 0.000 0.942 307 D HN 0.501 nan 8.370 nan 0.000 0.467 308 W N 1.901 123.225 121.300 0.039 0.000 2.350 308 W HA -0.176 4.484 4.660 -0.000 0.000 0.289 308 W C 1.123 177.662 176.519 0.032 0.000 1.215 308 W CA 1.201 58.560 57.345 0.024 0.000 1.236 308 W CB -0.817 28.647 29.460 0.007 0.000 1.130 308 W HN 0.178 nan 8.180 nan 0.000 0.541 309 K N 0.464 120.259 120.400 -1.009 0.000 2.387 309 K HA 0.499 4.819 4.320 -0.001 0.000 0.198 309 K C 1.612 177.962 176.600 -0.417 0.000 1.022 309 K CA 0.635 56.349 56.287 -0.956 0.000 1.128 309 K CB 0.023 31.553 32.500 -1.617 0.000 0.853 309 K HN -0.039 nan 8.250 nan 0.000 0.523 310 A N 0.952 123.617 122.820 -0.258 0.000 2.251 310 A HA 0.116 4.435 4.320 -0.001 0.000 0.209 310 A C 0.138 177.677 177.584 -0.075 0.000 1.187 310 A CA 0.144 52.093 52.037 -0.147 0.000 0.823 310 A CB 0.111 19.050 19.000 -0.103 0.000 0.846 310 A HN 0.242 nan 8.150 nan 0.000 0.486 311 T N 0.979 115.501 114.554 -0.053 0.000 2.815 311 T HA 0.444 4.793 4.350 -0.001 0.000 0.289 311 T C -0.252 174.454 174.700 0.010 0.000 1.000 311 T CA -0.473 61.623 62.100 -0.006 0.000 0.958 311 T CB 1.199 70.068 68.868 0.001 0.000 0.944 311 T HN 0.364 nan 8.240 nan 0.000 0.442 312 R N 1.385 121.920 120.500 0.059 0.000 2.500 312 R HA 0.791 5.131 4.340 -0.001 0.000 0.277 312 R C -0.681 175.646 176.300 0.044 0.000 1.026 312 R CA -0.778 55.376 56.100 0.090 0.000 1.058 312 R CB 1.676 32.102 30.300 0.210 0.000 1.078 312 R HN 0.380 nan 8.270 nan 0.000 0.509 313 V N 0.722 120.521 119.914 -0.192 0.000 2.962 313 V HA 0.917 5.037 4.120 -0.001 0.000 0.313 313 V C -0.480 174.947 176.094 -1.112 0.000 1.099 313 V CA -0.125 61.844 62.300 -0.552 0.000 0.971 313 V CB 2.012 33.651 31.823 -0.306 0.000 1.028 313 V HN 0.947 nan 8.190 nan 0.000 0.430 314 G N 3.207 110.917 108.800 -1.818 0.000 2.489 314 G HA2 0.535 4.494 3.960 -0.001 0.000 0.305 314 G HA3 0.535 4.494 3.960 -0.001 0.000 0.305 314 G C -1.836 172.377 174.900 -1.145 0.000 1.311 314 G CA -0.088 44.120 45.100 -1.487 0.000 0.813 314 G HN 1.459 nan 8.290 nan 0.000 0.480 315 Y N -0.806 119.226 120.300 -0.446 0.000 2.598 315 Y HA 0.854 5.403 4.550 -0.000 0.000 0.340 315 Y C -0.538 175.587 175.900 0.374 0.000 1.038 315 Y CA -1.389 56.686 58.100 -0.042 0.000 1.100 315 Y CB 1.825 40.288 38.460 0.006 0.000 1.281 315 Y HN 0.577 nan 8.280 nan 0.000 0.488 316 N N 1.050 120.049 118.700 0.498 0.000 2.367 316 N HA 0.308 5.047 4.740 -0.001 0.000 0.278 316 N C -2.195 173.549 175.510 0.391 0.000 1.117 316 N CA -1.054 52.177 53.050 0.302 0.000 0.867 316 N CB 1.417 40.081 38.487 0.295 0.000 1.649 316 N HN 0.575 nan 8.380 nan 0.000 0.479 317 N N 1.516 120.361 118.700 0.242 0.000 2.408 317 N HA 0.418 5.158 4.740 -0.001 0.000 0.280 317 N C -1.459 174.132 175.510 0.135 0.000 1.002 317 N CA -0.107 53.117 53.050 0.290 0.000 0.907 317 N CB 1.082 39.743 38.487 0.290 0.000 1.161 317 N HN 0.309 nan 8.380 nan 0.000 0.488 318 F N 0.362 120.461 119.950 0.248 0.000 2.450 318 F HA 0.455 4.982 4.527 -0.001 0.000 0.332 318 F C 1.120 177.154 175.800 0.389 0.000 1.093 318 F CA -0.572 57.584 58.000 0.262 0.000 1.003 318 F CB 1.697 40.771 39.000 0.123 0.000 1.151 318 F HN 0.261 nan 8.300 nan 0.000 0.474 319 T N -0.513 114.395 114.554 0.591 0.000 2.916 319 T HA 0.602 4.952 4.350 -0.001 0.000 0.292 319 T C -0.381 174.522 174.700 0.339 0.000 1.064 319 T CA -1.281 61.110 62.100 0.485 0.000 1.011 319 T CB 1.529 70.543 68.868 0.244 0.000 1.152 319 T HN 0.490 nan 8.240 nan 0.000 0.510 320 R N 0.718 121.174 120.500 -0.073 0.000 2.438 320 R HA 0.344 4.684 4.340 -0.001 0.000 0.287 320 R C -0.308 175.853 176.300 -0.232 0.000 1.077 320 R CA -0.501 55.294 56.100 -0.507 0.000 1.034 320 R CB 0.314 30.232 30.300 -0.637 0.000 0.993 320 R HN 0.529 nan 8.270 nan 0.000 0.459 321 L N 3.190 124.269 121.223 -0.239 0.000 2.385 321 L HA 0.037 4.377 4.340 -0.001 0.000 0.281 321 L C 0.751 177.531 176.870 -0.149 0.000 1.106 321 L CA 0.409 55.168 54.840 -0.135 0.000 0.856 321 L CB 0.627 42.625 42.059 -0.102 0.000 1.186 321 L HN 0.884 nan 8.230 nan 0.000 0.453 322 S N 0.000 115.637 115.700 -0.105 0.000 2.498 322 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 322 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 322 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517