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 2of9_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 0.000 176.626 176.600 0.043 0.000 0.988 203 K CA 0.000 56.310 56.287 0.038 0.000 0.838 203 K CB 0.000 32.518 32.500 0.030 0.000 1.064 204 c N 2.404 121.030 118.600 0.044 0.000 2.409 204 c HA 0.476 5.045 4.570 -0.001 0.000 0.297 204 c C -0.006 174.100 174.090 0.027 0.000 1.083 204 c CA -0.297 56.065 56.329 0.055 0.000 1.515 204 c CB -0.034 42.506 42.510 0.050 0.000 1.869 204 c HN 0.593 nan 8.230 nan 0.000 0.413 205 S N 1.770 117.486 115.700 0.026 0.000 2.586 205 S HA 0.442 4.912 4.470 -0.001 0.000 0.274 205 S C 0.853 175.441 174.600 -0.020 0.000 1.281 205 S CA -0.499 57.689 58.200 -0.019 0.000 1.035 205 S CB 0.676 63.865 63.200 -0.019 0.000 0.962 205 S HN 0.615 nan 8.310 nan 0.000 0.512 206 L N 3.541 124.639 121.223 -0.208 0.000 2.418 206 L HA 0.146 4.486 4.340 -0.001 0.000 0.218 206 L C 1.318 178.125 176.870 -0.105 0.000 1.125 206 L CA 0.873 55.500 54.840 -0.355 0.000 0.835 206 L CB -0.809 40.641 42.059 -1.015 0.000 0.953 206 L HN 0.626 nan 8.230 nan 0.000 0.454 207 T N 0.579 115.060 114.554 -0.120 0.000 2.905 207 T HA 0.411 4.761 4.350 -0.001 0.000 0.299 207 T C 0.607 175.287 174.700 -0.034 0.000 1.024 207 T CA 0.897 62.954 62.100 -0.071 0.000 1.151 207 T CB 0.075 68.903 68.868 -0.067 0.000 0.987 207 T HN 0.598 nan 8.240 nan 0.000 0.535 208 G N 2.714 111.475 108.800 -0.065 0.000 2.298 208 G HA2 0.095 4.054 3.960 -0.001 0.000 0.309 208 G HA3 0.095 4.054 3.960 -0.001 0.000 0.309 208 G C -1.754 173.009 174.900 -0.228 0.000 1.279 208 G CA -1.058 43.923 45.100 -0.199 0.000 1.042 208 G HN 0.671 nan 8.290 nan 0.000 0.480 209 K N -0.588 119.559 120.400 -0.422 0.000 2.292 209 K HA 0.628 4.947 4.320 -0.001 0.000 0.257 209 K C -1.470 174.867 176.600 -0.438 0.000 0.940 209 K CA -0.425 55.700 56.287 -0.271 0.000 0.811 209 K CB 2.229 34.625 32.500 -0.173 0.000 1.120 209 K HN 0.480 nan 8.250 nan 0.000 0.428 210 W N 0.224 121.486 121.300 -0.063 0.000 2.950 210 W HA 0.421 5.081 4.660 -0.001 0.000 0.340 210 W C -0.004 176.555 176.519 0.067 0.000 1.139 210 W CA -0.645 56.713 57.345 0.022 0.000 1.188 210 W CB 2.147 31.627 29.460 0.032 0.000 1.426 210 W HN 0.361 nan 8.180 nan 0.000 0.531 211 T N 1.609 116.385 114.554 0.369 0.000 2.916 211 T HA 0.548 4.897 4.350 -0.001 0.000 0.292 211 T C -0.662 174.124 174.700 0.144 0.000 1.055 211 T CA -0.566 61.655 62.100 0.201 0.000 1.009 211 T CB 0.850 69.770 68.868 0.087 0.000 1.118 211 T HN 0.516 nan 8.240 nan 0.000 0.497 212 N N 1.196 119.830 118.700 -0.110 0.000 2.653 212 N HA 0.329 5.069 4.740 -0.001 0.000 0.294 212 N C 0.917 176.346 175.510 -0.136 0.000 1.305 212 N CA -0.808 52.035 53.050 -0.345 0.000 0.827 212 N CB 0.236 38.116 38.487 -1.012 0.000 1.415 212 N HN 0.593 nan 8.380 nan 0.000 0.546 213 N N -0.199 118.435 118.700 -0.109 0.000 2.519 213 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 213 N C 0.683 176.178 175.510 -0.025 0.000 1.062 213 N CA 0.832 53.871 53.050 -0.019 0.000 0.910 213 N CB -0.174 38.338 38.487 0.041 0.000 0.958 213 N HN 0.584 nan 8.380 nan 0.000 0.445 214 L N -0.852 120.340 121.223 -0.051 0.000 2.607 214 L HA 0.287 4.627 4.340 -0.001 0.000 0.228 214 L C 1.330 178.192 176.870 -0.015 0.000 1.123 214 L CA 0.377 55.202 54.840 -0.025 0.000 0.890 214 L CB -0.085 41.964 42.059 -0.017 0.000 1.103 214 L HN 0.332 nan 8.230 nan 0.000 0.468 215 G N -0.432 108.355 108.800 -0.022 0.000 2.175 215 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 215 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 215 G C 0.318 175.211 174.900 -0.013 0.000 0.982 215 G CA 0.223 45.316 45.100 -0.012 0.000 0.641 215 G HN 0.304 nan 8.290 nan 0.000 0.527 216 S N -0.174 115.517 115.700 -0.015 0.000 2.593 216 S HA 0.660 5.129 4.470 -0.001 0.000 0.269 216 S C 0.498 175.050 174.600 -0.080 0.000 1.334 216 S CA 0.159 58.343 58.200 -0.027 0.000 1.015 216 S CB 1.198 64.430 63.200 0.053 0.000 0.912 216 S HN 0.430 nan 8.310 nan 0.000 0.541 217 I N 2.079 122.556 120.570 -0.155 0.000 2.569 217 I HA 0.548 4.717 4.170 -0.001 0.000 0.296 217 I C -0.292 175.651 176.117 -0.290 0.000 1.028 217 I CA -0.587 60.641 61.300 -0.121 0.000 1.082 217 I CB 1.681 39.645 38.000 -0.060 0.000 1.264 217 I HN 0.602 nan 8.210 nan 0.000 0.429 218 M N 3.088 122.604 119.600 -0.140 0.000 2.433 218 M HA 0.639 5.119 4.480 -0.001 0.000 0.290 218 M C -1.614 174.681 176.300 -0.008 0.000 1.173 218 M CA -0.343 54.860 55.300 -0.162 0.000 0.905 218 M CB 2.427 34.863 32.600 -0.274 0.000 1.692 218 M HN 0.332 nan 8.290 nan 0.000 0.462 219 T N 3.706 118.243 114.554 -0.028 0.000 2.829 219 T HA 0.739 5.088 4.350 -0.001 0.000 0.280 219 T C -0.661 174.015 174.700 -0.039 0.000 0.999 219 T CA -0.521 61.572 62.100 -0.012 0.000 0.983 219 T CB 1.403 70.257 68.868 -0.024 0.000 0.968 219 T HN 0.613 nan 8.240 nan 0.000 0.446 220 I N 2.640 123.187 120.570 -0.039 0.000 2.465 220 I HA 0.442 4.612 4.170 -0.001 0.000 0.291 220 I C 0.620 176.705 176.117 -0.053 0.000 1.014 220 I CA -0.991 60.258 61.300 -0.086 0.000 1.093 220 I CB 1.985 39.839 38.000 -0.244 0.000 1.267 220 I HN 0.403 nan 8.210 nan 0.000 0.431 221 R N 3.013 123.503 120.500 -0.017 0.000 2.668 221 R HA 0.583 4.923 4.340 -0.001 0.000 0.268 221 R C 0.161 176.459 176.300 -0.004 0.000 1.232 221 R CA -0.695 55.401 56.100 -0.007 0.000 1.166 221 R CB 0.364 30.670 30.300 0.011 0.000 1.179 221 R HN 0.688 nan 8.270 nan 0.000 0.606 222 A N 0.855 123.676 122.820 0.002 0.000 2.511 222 A HA 0.176 4.495 4.320 -0.001 0.000 0.242 222 A C 0.035 177.641 177.584 0.036 0.000 1.069 222 A CA -0.285 51.754 52.037 0.004 0.000 0.763 222 A CB 0.216 19.217 19.000 0.002 0.000 1.001 222 A HN 0.344 nan 8.150 nan 0.000 0.498 223 V N 4.582 124.515 119.914 0.032 0.000 2.461 223 V HA 0.149 4.269 4.120 -0.001 0.000 0.275 223 V C 0.659 176.788 176.094 0.058 0.000 1.047 223 V CA -0.483 61.866 62.300 0.081 0.000 0.955 223 V CB 0.541 32.396 31.823 0.053 0.000 0.988 223 V HN 1.103 nan 8.190 nan 0.000 0.471 224 N N 3.655 122.393 118.700 0.062 0.000 2.366 224 N HA 0.087 4.827 4.740 -0.001 0.000 0.277 224 N C 1.305 176.833 175.510 0.030 0.000 1.275 224 N CA 0.007 53.078 53.050 0.034 0.000 0.964 224 N CB 0.301 38.801 38.487 0.021 0.000 1.167 224 N HN 0.511 nan 8.380 nan 0.000 0.568 225 S N -1.054 114.657 115.700 0.018 0.000 2.447 225 S HA -0.047 4.423 4.470 -0.001 0.000 0.233 225 S C 1.325 175.934 174.600 0.015 0.000 1.006 225 S CA 0.419 58.629 58.200 0.016 0.000 0.957 225 S CB -0.354 62.852 63.200 0.011 0.000 0.773 225 S HN 0.603 nan 8.310 nan 0.000 0.507 226 R N 0.708 121.213 120.500 0.009 0.000 2.310 226 R HA 0.279 4.619 4.340 -0.001 0.000 0.202 226 R C 1.500 177.800 176.300 0.000 0.000 0.933 226 R CA 0.415 56.514 56.100 -0.002 0.000 1.054 226 R CB -0.156 30.136 30.300 -0.014 0.000 0.985 226 R HN 0.583 nan 8.270 nan 0.000 0.489 227 G N 1.369 110.189 108.800 0.033 0.000 2.157 227 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.248 227 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.248 227 G C -0.292 174.683 174.900 0.124 0.000 0.979 227 G CA -0.134 45.012 45.100 0.078 0.000 0.650 227 G HN 0.394 nan 8.290 nan 0.000 0.529 228 E N -0.282 119.949 120.200 0.051 0.000 2.331 228 E HA 0.601 4.951 4.350 -0.001 0.000 0.272 228 E C 0.024 176.666 176.600 0.070 0.000 1.036 228 E CA -0.216 56.163 56.400 -0.035 0.000 0.864 228 E CB 0.596 30.253 29.700 -0.072 0.000 1.035 228 E HN 0.637 nan 8.360 nan 0.000 0.408 229 F N -1.348 118.579 119.950 -0.038 0.000 2.631 229 F HA 0.571 5.098 4.527 -0.001 0.000 0.308 229 F C -0.452 175.305 175.800 -0.071 0.000 1.097 229 F CA -1.097 56.865 58.000 -0.062 0.000 0.952 229 F CB 1.089 40.034 39.000 -0.092 0.000 1.307 229 F HN 0.314 nan 8.300 nan 0.000 0.450 230 T N -0.840 113.787 114.554 0.123 0.000 2.949 230 T HA 0.999 5.349 4.350 -0.001 0.000 0.287 230 T C -0.214 174.538 174.700 0.086 0.000 1.034 230 T CA -0.365 61.764 62.100 0.049 0.000 1.018 230 T CB 1.575 70.442 68.868 -0.000 0.000 1.135 230 T HN 1.716 nan 8.240 nan 0.000 0.532 231 G N -0.424 108.390 108.800 0.024 0.000 2.427 231 G HA2 0.552 4.511 3.960 -0.001 0.000 0.306 231 G HA3 0.552 4.511 3.960 -0.001 0.000 0.306 231 G C -1.498 173.404 174.900 0.003 0.000 1.280 231 G CA -0.734 44.365 45.100 -0.002 0.000 0.837 231 G HN 0.883 nan 8.290 nan 0.000 0.482 232 T N -0.095 114.466 114.554 0.012 0.000 2.921 232 T HA 0.557 4.906 4.350 -0.001 0.000 0.297 232 T C -1.911 172.849 174.700 0.100 0.000 1.013 232 T CA -0.220 61.917 62.100 0.061 0.000 0.990 232 T CB 1.790 70.687 68.868 0.049 0.000 1.023 232 T HN 0.530 nan 8.240 nan 0.000 0.447 233 Y N 2.846 123.177 120.300 0.052 0.000 2.350 233 Y HA 0.677 5.227 4.550 -0.001 0.000 0.338 233 Y C -1.269 174.767 175.900 0.228 0.000 0.961 233 Y CA -1.426 56.746 58.100 0.120 0.000 1.100 233 Y CB 1.197 39.718 38.460 0.101 0.000 1.179 233 Y HN 0.521 nan 8.280 nan 0.000 0.454 234 L N 6.446 127.746 121.223 0.127 0.000 2.301 234 L HA 0.408 4.747 4.340 -0.001 0.000 0.278 234 L C -0.141 176.865 176.870 0.226 0.000 1.022 234 L CA -0.074 54.892 54.840 0.209 0.000 0.854 234 L CB 0.981 43.084 42.059 0.073 0.000 1.226 234 L HN 0.691 nan 8.230 nan 0.000 0.429 235 T N 2.993 117.852 114.554 0.509 0.000 2.907 235 T HA 0.427 4.777 4.350 -0.001 0.000 0.298 235 T C 1.270 176.045 174.700 0.123 0.000 1.017 235 T CA 0.272 62.622 62.100 0.418 0.000 1.118 235 T CB 1.226 70.329 68.868 0.393 0.000 0.948 235 T HN 0.767 nan 8.240 nan 0.000 0.531 236 A N 4.145 127.011 122.820 0.076 0.000 2.119 236 A HA 0.359 4.678 4.320 -0.001 0.000 0.216 236 A C 0.788 178.351 177.584 -0.035 0.000 1.152 236 A CA 0.823 52.862 52.037 0.003 0.000 0.708 236 A CB -0.224 18.777 19.000 0.003 0.000 0.805 236 A HN 1.020 nan 8.150 nan 0.000 0.460 237 V N -4.889 114.998 119.914 -0.045 0.000 2.789 237 V HA 0.932 5.052 4.120 -0.001 0.000 0.311 237 V C -0.464 175.535 176.094 -0.158 0.000 1.073 237 V CA -0.466 61.781 62.300 -0.090 0.000 0.921 237 V CB 0.984 32.766 31.823 -0.069 0.000 1.009 237 V HN 0.881 nan 8.190 nan 0.000 0.426 238 A N 2.780 125.507 122.820 -0.154 0.000 2.533 238 A HA 0.991 5.310 4.320 -0.001 0.000 0.293 238 A C 1.028 178.546 177.584 -0.110 0.000 1.228 238 A CA -0.170 51.771 52.037 -0.160 0.000 0.689 238 A CB 0.846 19.784 19.000 -0.103 0.000 1.303 238 A HN 2.162 nan 8.150 nan 0.000 0.444 239 A N 0.185 122.952 122.820 -0.089 0.000 1.859 239 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 239 A C 0.599 178.156 177.584 -0.046 0.000 1.198 239 A CA 1.788 53.791 52.037 -0.058 0.000 0.629 239 A CB -0.526 18.444 19.000 -0.050 0.000 0.830 239 A HN 0.715 nan 8.150 nan 0.000 0.446 240 N N -0.494 118.184 118.700 -0.037 0.000 2.524 240 N HA 0.313 5.053 4.740 -0.001 0.000 0.261 240 N C -2.507 172.936 175.510 -0.111 0.000 0.998 240 N CA -1.343 51.674 53.050 -0.055 0.000 0.915 240 N CB 1.556 40.023 38.487 -0.032 0.000 1.187 240 N HN 0.092 nan 8.380 nan 0.000 0.507 241 P HA -0.066 nan 4.420 nan 0.000 0.220 241 P C 1.431 178.629 177.300 -0.169 0.000 1.148 241 P CA 0.851 63.851 63.100 -0.167 0.000 0.803 241 P CB 0.241 31.873 31.700 -0.114 0.000 0.782 242 G N -0.211 108.520 108.800 -0.116 0.000 2.479 242 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.220 242 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.220 242 G C 1.227 176.061 174.900 -0.110 0.000 1.115 242 G CA 0.597 45.641 45.100 -0.094 0.000 0.757 242 G HN 0.309 nan 8.290 nan 0.000 0.560 243 N N -0.489 118.120 118.700 -0.152 0.000 2.275 243 N HA 0.291 5.031 4.740 -0.001 0.000 0.236 243 N C -0.138 175.159 175.510 -0.355 0.000 1.154 243 N CA -0.301 52.660 53.050 -0.148 0.000 0.866 243 N CB 0.434 38.896 38.487 -0.042 0.000 1.093 243 N HN 0.188 nan 8.380 nan 0.000 0.515 244 I N 1.123 121.376 120.570 -0.528 0.000 2.533 244 I HA 0.070 4.239 4.170 -0.001 0.000 0.284 244 I C 0.638 176.524 176.117 -0.384 0.000 1.109 244 I CA 0.100 60.854 61.300 -0.910 0.000 1.412 244 I CB 0.583 38.188 38.000 -0.659 0.000 1.396 244 I HN 0.128 nan 8.210 nan 0.000 0.543 245 T N 3.965 118.413 114.554 -0.177 0.000 2.916 245 T HA 0.597 4.946 4.350 -0.001 0.000 0.292 245 T C -0.246 174.633 174.700 0.299 0.000 1.064 245 T CA -1.049 61.130 62.100 0.131 0.000 1.011 245 T CB 1.235 70.229 68.868 0.211 0.000 1.152 245 T HN 0.278 nan 8.240 nan 0.000 0.510 246 L N 1.844 123.204 121.223 0.229 0.000 2.485 246 L HA 0.398 4.738 4.340 -0.001 0.000 0.275 246 L C 0.376 177.428 176.870 0.304 0.000 1.207 246 L CA 0.034 55.025 54.840 0.251 0.000 0.855 246 L CB 0.569 42.720 42.059 0.154 0.000 1.114 246 L HN 0.733 nan 8.230 nan 0.000 0.485 247 S N 3.079 118.975 115.700 0.327 0.000 2.538 247 S HA 0.515 4.984 4.470 -0.001 0.000 0.288 247 S C -2.517 172.163 174.600 0.133 0.000 1.108 247 S CA -1.067 57.289 58.200 0.259 0.000 0.971 247 S CB 2.247 65.637 63.200 0.316 0.000 1.041 247 S HN 0.391 nan 8.310 nan 0.000 0.483 248 P HA 0.438 nan 4.420 nan 0.000 0.278 248 P C -1.222 176.064 177.300 -0.023 0.000 1.238 248 P CA -0.636 62.473 63.100 0.015 0.000 0.794 248 P CB 0.499 32.181 31.700 -0.028 0.000 0.955 249 L N 1.185 122.399 121.223 -0.016 0.000 2.354 249 L HA 0.902 5.242 4.340 -0.001 0.000 0.264 249 L C -1.228 175.619 176.870 -0.038 0.000 1.008 249 L CA -1.069 53.764 54.840 -0.011 0.000 0.819 249 L CB 1.737 43.782 42.059 -0.023 0.000 1.339 249 L HN 0.183 nan 8.230 nan 0.000 0.420 250 L N 1.232 122.429 121.223 -0.044 0.000 2.493 250 L HA 1.003 5.343 4.340 -0.001 0.000 0.265 250 L C -0.341 176.373 176.870 -0.259 0.000 0.954 250 L CA 0.458 55.198 54.840 -0.167 0.000 0.844 250 L CB 1.798 43.782 42.059 -0.123 0.000 1.302 250 L HN 1.075 nan 8.230 nan 0.000 0.405 251 G N 4.021 112.388 108.800 -0.720 0.000 2.663 251 G HA2 0.709 4.668 3.960 -0.001 0.000 0.299 251 G HA3 0.709 4.668 3.960 -0.001 0.000 0.299 251 G C -1.846 172.473 174.900 -0.968 0.000 1.372 251 G CA -0.598 44.026 45.100 -0.793 0.000 0.781 251 G HN 0.573 nan 8.290 nan 0.000 0.491 252 I N 0.343 120.667 120.570 -0.410 0.000 2.569 252 I HA 0.396 4.565 4.170 -0.001 0.000 0.290 252 I C -0.378 175.893 176.117 0.257 0.000 1.088 252 I CA -0.832 60.412 61.300 -0.094 0.000 1.047 252 I CB 2.376 40.322 38.000 -0.089 0.000 1.237 252 I HN 0.751 nan 8.210 nan 0.000 0.421 253 Q N 3.334 123.350 119.800 0.360 0.000 2.297 253 Q HA 0.556 4.896 4.340 -0.001 0.000 0.268 253 Q C -1.166 174.902 176.000 0.114 0.000 1.045 253 Q CA -0.929 55.074 55.803 0.334 0.000 0.861 253 Q CB 1.720 30.650 28.738 0.320 0.000 1.344 253 Q HN 0.524 nan 8.270 nan 0.000 0.452 254 H N 0.486 119.644 119.070 0.146 0.000 2.732 254 H HA 0.141 4.697 4.556 -0.000 0.000 0.351 254 H C 0.351 175.723 175.328 0.073 0.000 1.090 254 H CA 0.022 56.123 56.048 0.088 0.000 1.431 254 H CB 1.162 30.961 29.762 0.063 0.000 1.447 254 H HN 0.574 nan 8.280 nan 0.000 0.582 255 K N 2.183 122.674 120.400 0.152 0.000 2.214 255 K HA 0.061 4.381 4.320 -0.001 0.000 0.201 255 K C 1.835 178.486 176.600 0.085 0.000 1.049 255 K CA 0.484 56.829 56.287 0.095 0.000 0.978 255 K CB 0.255 32.793 32.500 0.063 0.000 0.842 255 K HN 0.521 nan 8.250 nan 0.000 0.474 256 R N 0.975 121.531 120.500 0.093 0.000 2.093 256 R HA 0.093 4.433 4.340 -0.001 0.000 0.224 256 R C 0.934 177.267 176.300 0.055 0.000 1.101 256 R CA 0.340 56.479 56.100 0.065 0.000 0.979 256 R CB -0.129 30.207 30.300 0.060 0.000 0.877 256 R HN 0.015 nan 8.270 nan 0.000 0.441 257 A N 1.113 123.970 122.820 0.062 0.000 2.511 257 A HA 0.045 4.364 4.320 -0.001 0.000 0.242 257 A C 1.280 178.886 177.584 0.036 0.000 1.069 257 A CA 0.255 52.312 52.037 0.034 0.000 0.763 257 A CB 0.436 19.442 19.000 0.009 0.000 1.001 257 A HN 0.411 nan 8.150 nan 0.000 0.498 258 S N 1.550 117.268 115.700 0.029 0.000 2.402 258 S HA -0.095 4.375 4.470 -0.001 0.000 0.229 258 S C 0.685 175.302 174.600 0.027 0.000 1.021 258 S CA 1.274 59.494 58.200 0.033 0.000 0.974 258 S CB -0.139 63.085 63.200 0.039 0.000 0.800 258 S HN 0.745 nan 8.310 nan 0.000 0.484 259 Q N 2.314 122.115 119.800 0.002 0.000 2.965 259 Q HA 0.388 4.728 4.340 -0.001 0.000 0.288 259 Q C -2.815 173.127 176.000 -0.097 0.000 0.974 259 Q CA -2.103 53.662 55.803 -0.063 0.000 0.849 259 Q CB 1.689 30.382 28.738 -0.075 0.000 1.280 259 Q HN 0.428 nan 8.270 nan 0.000 0.441 260 P HA 0.052 nan 4.420 nan 0.000 0.275 260 P C -0.176 177.171 177.300 0.078 0.000 1.228 260 P CA -0.054 63.079 63.100 0.054 0.000 0.786 260 P CB 1.261 33.047 31.700 0.143 0.000 0.927 261 T N 2.707 117.295 114.554 0.057 0.000 2.849 261 T HA 0.581 4.931 4.350 -0.001 0.000 0.284 261 T C 0.048 174.920 174.700 0.286 0.000 1.004 261 T CA 0.275 62.397 62.100 0.038 0.000 1.021 261 T CB -0.050 68.787 68.868 -0.052 0.000 1.013 261 T HN 0.477 nan 8.240 nan 0.000 0.527 262 F N -2.038 117.996 119.950 0.141 0.000 2.773 262 F HA 0.785 5.312 4.527 -0.000 0.000 0.314 262 F C -0.450 175.451 175.800 0.169 0.000 1.160 262 F CA -1.336 56.780 58.000 0.193 0.000 0.920 262 F CB 1.029 40.160 39.000 0.219 0.000 1.323 262 F HN 0.799 nan 8.300 nan 0.000 0.457 263 G N 0.362 109.408 108.800 0.410 0.000 2.696 263 G HA2 0.755 4.715 3.960 -0.001 0.000 0.295 263 G HA3 0.755 4.715 3.960 -0.001 0.000 0.295 263 G C -2.188 172.964 174.900 0.420 0.000 1.398 263 G CA -0.873 44.381 45.100 0.257 0.000 0.920 263 G HN 1.297 nan 8.290 nan 0.000 0.492 264 F N -1.470 118.631 119.950 0.252 0.000 2.668 264 F HA 0.821 5.348 4.527 -0.000 0.000 0.309 264 F C -0.635 175.230 175.800 0.108 0.000 1.117 264 F CA -1.210 56.856 58.000 0.110 0.000 0.951 264 F CB 1.512 40.613 39.000 0.167 0.000 1.323 264 F HN 0.448 nan 8.300 nan 0.000 0.451 265 T N 2.034 116.723 114.554 0.225 0.000 2.797 265 T HA 0.625 4.975 4.350 -0.001 0.000 0.279 265 T C -0.962 173.786 174.700 0.079 0.000 0.991 265 T CA -0.629 61.521 62.100 0.083 0.000 0.979 265 T CB 1.715 70.585 68.868 0.004 0.000 0.943 265 T HN 0.570 nan 8.240 nan 0.000 0.444 266 V N 3.523 123.370 119.914 -0.112 0.000 2.357 266 V HA 0.261 4.380 4.120 -0.001 0.000 0.284 266 V C -0.124 175.608 176.094 -0.605 0.000 1.018 266 V CA -0.900 61.142 62.300 -0.430 0.000 0.841 266 V CB 0.714 31.984 31.823 -0.922 0.000 0.991 266 V HN 0.945 nan 8.190 nan 0.000 0.437 267 H N 4.712 123.506 119.070 -0.460 0.000 2.911 267 H HA 0.275 4.830 4.556 -0.000 0.000 0.273 267 H C -0.581 174.527 175.328 -0.367 0.000 1.157 267 H CA -0.504 55.331 56.048 -0.354 0.000 1.402 267 H CB 0.254 29.913 29.762 -0.171 0.000 1.463 267 H HN 0.670 nan 8.280 nan 0.000 0.475 268 W N 4.911 126.002 121.300 -0.348 0.000 2.308 268 W HA 0.044 4.703 4.660 -0.001 0.000 0.324 268 W C 0.764 176.994 176.519 -0.482 0.000 1.387 268 W CA -0.684 56.373 57.345 -0.481 0.000 1.250 268 W CB 0.424 29.394 29.460 -0.816 0.000 1.257 268 W HN 0.673 nan 8.180 nan 0.000 0.554 269 N N 1.934 120.674 118.700 0.066 0.000 2.336 269 N HA 0.021 4.761 4.740 -0.001 0.000 0.189 269 N C 0.616 176.227 175.510 0.169 0.000 1.113 269 N CA 0.377 53.534 53.050 0.178 0.000 0.858 269 N CB -0.078 38.584 38.487 0.291 0.000 0.970 269 N HN 0.467 nan 8.380 nan 0.000 0.471 270 F N -1.866 118.167 119.950 0.137 0.000 2.746 270 F HA 0.514 5.041 4.527 -0.001 0.000 0.320 270 F C 0.492 176.308 175.800 0.026 0.000 1.097 270 F CA -0.774 57.268 58.000 0.070 0.000 1.195 270 F CB -0.212 38.821 39.000 0.055 0.000 1.056 270 F HN -0.148 nan 8.300 nan 0.000 0.562 271 S N -0.957 114.551 115.700 -0.320 0.000 2.705 271 S HA 0.406 4.876 4.470 -0.001 0.000 0.280 271 S C 0.061 174.548 174.600 -0.188 0.000 1.174 271 S CA -0.684 57.393 58.200 -0.204 0.000 0.823 271 S CB 1.487 64.521 63.200 -0.277 0.000 1.162 271 S HN 0.027 nan 8.310 nan 0.000 0.487 272 E N 0.895 121.017 120.200 -0.131 0.000 2.465 272 E HA 0.300 4.650 4.350 -0.001 0.000 0.191 272 E C 0.013 176.547 176.600 -0.110 0.000 1.053 272 E CA 0.075 56.404 56.400 -0.117 0.000 0.869 272 E CB 0.265 29.919 29.700 -0.076 0.000 0.977 272 E HN 0.515 nan 8.360 nan 0.000 0.483 273 S N 0.227 115.873 115.700 -0.090 0.000 2.669 273 S HA 0.462 4.932 4.470 -0.001 0.000 0.270 273 S C 0.284 174.944 174.600 0.099 0.000 1.225 273 S CA -0.256 57.950 58.200 0.010 0.000 0.991 273 S CB 1.477 64.680 63.200 0.006 0.000 0.987 273 S HN -0.052 nan 8.310 nan 0.000 0.552 274 T N 1.586 116.201 114.554 0.102 0.000 2.933 274 T HA 0.538 4.887 4.350 -0.001 0.000 0.305 274 T C -0.847 173.883 174.700 0.050 0.000 1.092 274 T CA -0.546 61.536 62.100 -0.029 0.000 1.008 274 T CB 1.793 70.619 68.868 -0.069 0.000 1.102 274 T HN 0.500 nan 8.240 nan 0.000 0.469 275 T N 2.260 116.775 114.554 -0.065 0.000 2.829 275 T HA 0.682 5.032 4.350 -0.001 0.000 0.280 275 T C -0.128 174.502 174.700 -0.116 0.000 0.999 275 T CA -0.702 61.380 62.100 -0.030 0.000 0.983 275 T CB 1.304 70.212 68.868 0.066 0.000 0.968 275 T HN 0.617 nan 8.240 nan 0.000 0.446 276 V N 0.551 120.392 119.914 -0.123 0.000 2.581 276 V HA 0.852 4.971 4.120 -0.001 0.000 0.303 276 V C -1.249 174.697 176.094 -0.246 0.000 1.041 276 V CA -1.007 61.221 62.300 -0.121 0.000 0.907 276 V CB 1.076 32.858 31.823 -0.069 0.000 0.994 276 V HN 0.712 nan 8.190 nan 0.000 0.442 277 F N 2.036 121.763 119.950 -0.371 0.000 2.508 277 F HA 0.841 5.368 4.527 -0.000 0.000 0.325 277 F C 0.605 176.207 175.800 -0.329 0.000 1.090 277 F CA -0.169 57.616 58.000 -0.358 0.000 0.945 277 F CB 2.507 41.033 39.000 -0.789 0.000 1.156 277 F HN 0.883 nan 8.300 nan 0.000 0.463 278 T N -0.538 113.993 114.554 -0.037 0.000 2.903 278 T HA 0.958 5.307 4.350 -0.001 0.000 0.299 278 T C -0.429 174.075 174.700 -0.326 0.000 1.093 278 T CA -0.638 61.333 62.100 -0.216 0.000 1.002 278 T CB 1.972 70.746 68.868 -0.156 0.000 1.127 278 T HN 1.071 nan 8.240 nan 0.000 0.488 279 G N 0.246 108.567 108.800 -0.798 0.000 2.348 279 G HA2 0.523 4.482 3.960 -0.001 0.000 0.296 279 G HA3 0.523 4.482 3.960 -0.001 0.000 0.296 279 G C -2.174 172.253 174.900 -0.788 0.000 1.258 279 G CA -0.742 43.995 45.100 -0.604 0.000 0.868 279 G HN 0.905 nan 8.290 nan 0.000 0.488 280 Q N -1.246 118.371 119.800 -0.304 0.000 2.359 280 Q HA 0.528 4.868 4.340 -0.001 0.000 0.274 280 Q C -1.303 174.636 176.000 -0.102 0.000 1.074 280 Q CA -0.730 54.924 55.803 -0.248 0.000 0.810 280 Q CB 2.561 31.002 28.738 -0.495 0.000 1.342 280 Q HN 0.827 nan 8.270 nan 0.000 0.427 281 c N 4.810 123.378 118.600 -0.053 0.000 2.325 281 c HA 0.646 5.215 4.570 -0.001 0.000 0.347 281 c C -1.037 172.912 174.090 -0.234 0.000 1.263 281 c CA -0.326 55.976 56.329 -0.046 0.000 1.806 281 c CB -1.161 41.355 42.510 0.010 0.000 2.405 281 c HN 0.681 nan 8.230 nan 0.000 0.537 282 F N 5.505 125.544 119.950 0.149 0.000 2.492 282 F HA 0.683 5.209 4.527 -0.000 0.000 0.327 282 F C 0.364 176.235 175.800 0.118 0.000 1.079 282 F CA -0.802 57.269 58.000 0.117 0.000 0.967 282 F CB 1.179 40.242 39.000 0.105 0.000 1.169 282 F HN 0.326 nan 8.300 nan 0.000 0.472 283 I N 2.496 123.241 120.570 0.292 0.000 2.389 283 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 283 I C -0.597 175.616 176.117 0.160 0.000 0.999 283 I CA -0.866 60.548 61.300 0.190 0.000 1.129 283 I CB 1.382 39.462 38.000 0.133 0.000 1.288 283 I HN 0.563 nan 8.210 nan 0.000 0.444 284 D N 5.233 125.708 120.400 0.125 0.000 2.447 284 D HA 0.136 4.776 4.640 -0.001 0.000 0.265 284 D C 1.102 177.441 176.300 0.065 0.000 1.250 284 D CA -0.465 53.586 54.000 0.084 0.000 1.046 284 D CB 0.705 41.546 40.800 0.068 0.000 1.095 284 D HN 0.390 nan 8.370 nan 0.000 0.555 285 R N -0.641 119.888 120.500 0.047 0.000 2.120 285 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 285 R C 1.054 177.374 176.300 0.035 0.000 1.123 285 R CA 1.311 57.433 56.100 0.038 0.000 0.975 285 R CB -0.365 29.952 30.300 0.028 0.000 0.866 285 R HN 0.535 nan 8.270 nan 0.000 0.446 286 N N -1.134 117.587 118.700 0.036 0.000 2.461 286 N HA 0.045 4.784 4.740 -0.001 0.000 0.188 286 N C 0.658 176.187 175.510 0.032 0.000 1.134 286 N CA 0.561 53.629 53.050 0.030 0.000 0.878 286 N CB 0.738 39.242 38.487 0.028 0.000 0.972 286 N HN 0.399 nan 8.380 nan 0.000 0.456 287 G N 1.012 109.838 108.800 0.044 0.000 2.157 287 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.239 287 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.239 287 G C 0.036 174.968 174.900 0.054 0.000 0.982 287 G CA -0.266 44.861 45.100 0.045 0.000 0.650 287 G HN 0.339 nan 8.290 nan 0.000 0.527 288 K N 1.006 121.445 120.400 0.064 0.000 2.276 288 K HA 0.443 4.763 4.320 -0.001 0.000 0.283 288 K C 0.213 176.890 176.600 0.128 0.000 1.044 288 K CA -0.225 56.109 56.287 0.078 0.000 0.944 288 K CB 0.332 32.876 32.500 0.072 0.000 1.012 288 K HN 0.416 nan 8.250 nan 0.000 0.472 289 E N 1.915 122.208 120.200 0.155 0.000 2.231 289 E HA 0.303 4.653 4.350 -0.001 0.000 0.277 289 E C -1.358 175.445 176.600 0.337 0.000 0.999 289 E CA -0.745 55.807 56.400 0.254 0.000 0.827 289 E CB 2.240 32.122 29.700 0.304 0.000 1.101 289 E HN 0.209 nan 8.360 nan 0.000 0.393 290 V N 4.518 124.650 119.914 0.362 0.000 2.686 290 V HA 0.358 4.477 4.120 -0.001 0.000 0.306 290 V C -1.474 174.834 176.094 0.358 0.000 1.065 290 V CA -0.717 61.813 62.300 0.384 0.000 0.894 290 V CB 1.303 33.321 31.823 0.325 0.000 1.004 290 V HN 0.543 nan 8.190 nan 0.000 0.424 291 L N 7.226 128.628 121.223 0.298 0.000 2.260 291 L HA 0.574 4.914 4.340 -0.001 0.000 0.289 291 L C -0.027 177.109 176.870 0.443 0.000 1.057 291 L CA -0.576 54.426 54.840 0.270 0.000 0.811 291 L CB 0.920 42.965 42.059 -0.024 0.000 1.184 291 L HN 0.432 nan 8.230 nan 0.000 0.429 292 K N 3.374 124.034 120.400 0.434 0.000 2.253 292 K HA 0.441 4.761 4.320 -0.001 0.000 0.277 292 K C 0.057 176.865 176.600 0.347 0.000 1.053 292 K CA -0.224 56.307 56.287 0.407 0.000 0.892 292 K CB 1.747 34.503 32.500 0.426 0.000 1.102 292 K HN 0.712 nan 8.250 nan 0.000 0.469 293 T N 0.030 114.834 114.554 0.417 0.000 2.906 293 T HA 0.704 5.054 4.350 -0.001 0.000 0.295 293 T C -0.006 174.902 174.700 0.346 0.000 1.075 293 T CA -0.980 61.353 62.100 0.388 0.000 1.005 293 T CB 1.494 70.756 68.868 0.658 0.000 1.136 293 T HN 0.302 nan 8.240 nan 0.000 0.498 294 M N 2.171 121.895 119.600 0.208 0.000 2.602 294 M HA 0.601 5.081 4.480 -0.001 0.000 0.312 294 M C -1.163 175.160 176.300 0.038 0.000 1.181 294 M CA -0.702 54.630 55.300 0.053 0.000 0.910 294 M CB 2.496 35.070 32.600 -0.044 0.000 1.723 294 M HN 0.895 nan 8.290 nan 0.000 0.459 295 W N 1.605 122.819 121.300 -0.142 0.000 3.031 295 W HA 0.783 5.444 4.660 0.000 0.000 0.337 295 W C -2.721 173.649 176.519 -0.249 0.000 1.187 295 W CA -0.986 56.128 57.345 -0.385 0.000 1.166 295 W CB 1.007 29.924 29.460 -0.904 0.000 1.437 295 W HN 0.538 nan 8.180 nan 0.000 0.551 296 L N 3.490 124.802 121.223 0.149 0.000 2.356 296 L HA 0.431 4.771 4.340 -0.001 0.000 0.277 296 L C -0.830 176.180 176.870 0.233 0.000 0.996 296 L CA -1.050 53.891 54.840 0.168 0.000 0.822 296 L CB 1.924 44.000 42.059 0.028 0.000 1.256 296 L HN 0.313 nan 8.230 nan 0.000 0.413 297 L N 4.160 125.577 121.223 0.323 0.000 2.276 297 L HA 0.526 4.866 4.340 -0.001 0.000 0.286 297 L C -0.292 176.638 176.870 0.100 0.000 1.024 297 L CA -0.337 54.607 54.840 0.174 0.000 0.826 297 L CB 1.087 43.218 42.059 0.119 0.000 1.211 297 L HN 0.516 nan 8.230 nan 0.000 0.422 298 R N 3.334 123.871 120.500 0.061 0.000 2.207 298 R HA 0.585 4.925 4.340 -0.001 0.000 0.334 298 R C -0.701 175.601 176.300 0.002 0.000 1.013 298 R CA 0.050 56.162 56.100 0.021 0.000 0.858 298 R CB 0.745 31.050 30.300 0.009 0.000 1.094 298 R HN 0.775 nan 8.270 nan 0.000 0.457 299 S N 1.866 117.550 115.700 -0.027 0.000 2.610 299 S HA 0.256 4.725 4.470 -0.001 0.000 0.273 299 S C -0.519 174.047 174.600 -0.056 0.000 1.274 299 S CA -0.606 57.563 58.200 -0.052 0.000 1.023 299 S CB 1.439 64.595 63.200 -0.075 0.000 0.962 299 S HN 0.662 nan 8.310 nan 0.000 0.523 300 S N 1.754 117.415 115.700 -0.064 0.000 2.499 300 S HA 0.454 4.924 4.470 -0.001 0.000 0.275 300 S C -0.172 174.378 174.600 -0.084 0.000 1.257 300 S CA -0.743 57.420 58.200 -0.063 0.000 1.050 300 S CB -0.476 62.687 63.200 -0.061 0.000 0.937 300 S HN 0.588 nan 8.310 nan 0.000 0.490 301 V N 3.704 123.573 119.914 -0.076 0.000 3.019 301 V HA 0.631 4.750 4.120 -0.001 0.000 0.317 301 V C 0.748 176.790 176.094 -0.088 0.000 1.094 301 V CA -0.915 61.318 62.300 -0.111 0.000 1.000 301 V CB 1.501 33.280 31.823 -0.073 0.000 1.060 301 V HN 0.736 nan 8.190 nan 0.000 0.443 302 N N 1.512 120.109 118.700 -0.173 0.000 2.216 302 N HA 0.040 4.780 4.740 -0.001 0.000 0.183 302 N C 0.078 175.611 175.510 0.039 0.000 1.017 302 N CA 1.675 54.664 53.050 -0.101 0.000 0.861 302 N CB -0.351 38.016 38.487 -0.200 0.000 0.986 302 N HN 1.075 nan 8.380 nan 0.000 0.428 303 D N -2.506 117.995 120.400 0.169 0.000 2.665 303 D HA 0.162 4.801 4.640 -0.001 0.000 0.287 303 D C 0.387 176.813 176.300 0.210 0.000 1.266 303 D CA -0.723 53.387 54.000 0.183 0.000 0.830 303 D CB 0.560 41.471 40.800 0.185 0.000 1.356 303 D HN -0.133 nan 8.370 nan 0.000 0.437 304 I N 0.385 121.031 120.570 0.127 0.000 2.614 304 I HA -0.173 3.997 4.170 -0.001 0.000 0.258 304 I C 1.662 177.840 176.117 0.102 0.000 1.189 304 I CA 1.545 62.904 61.300 0.099 0.000 1.462 304 I CB -0.009 38.029 38.000 0.063 0.000 1.092 304 I HN 0.538 nan 8.210 nan 0.000 0.442 305 S N -0.557 115.185 115.700 0.070 0.000 2.515 305 S HA -0.137 4.332 4.470 -0.001 0.000 0.231 305 S C 1.382 175.956 174.600 -0.045 0.000 0.987 305 S CA 0.616 58.798 58.200 -0.031 0.000 0.936 305 S CB -0.536 62.566 63.200 -0.163 0.000 0.766 305 S HN 0.598 nan 8.310 nan 0.000 0.528 306 Y N 1.038 121.412 120.300 0.124 0.000 2.458 306 Y HA 0.306 4.856 4.550 -0.000 0.000 0.256 306 Y C 1.804 177.632 175.900 -0.120 0.000 1.159 306 Y CA -0.395 57.730 58.100 0.043 0.000 1.261 306 Y CB -0.184 38.257 38.460 -0.032 0.000 1.119 306 Y HN 0.310 nan 8.280 nan 0.000 0.524 307 D N 0.811 121.287 120.400 0.127 0.000 2.149 307 D HA -0.236 4.404 4.640 -0.001 0.000 0.198 307 D C 2.076 178.373 176.300 -0.005 0.000 0.990 307 D CA 1.811 55.842 54.000 0.051 0.000 0.839 307 D CB -0.228 40.624 40.800 0.087 0.000 0.948 307 D HN 0.497 nan 8.370 nan 0.000 0.460 308 W N 2.017 123.340 121.300 0.038 0.000 2.331 308 W HA -0.216 4.444 4.660 -0.000 0.000 0.291 308 W C 1.180 177.720 176.519 0.034 0.000 1.214 308 W CA 1.313 58.672 57.345 0.024 0.000 1.228 308 W CB -0.891 28.573 29.460 0.007 0.000 1.135 308 W HN 0.186 nan 8.180 nan 0.000 0.537 309 K N 0.536 120.267 120.400 -1.115 0.000 2.387 309 K HA 0.487 4.807 4.320 -0.001 0.000 0.198 309 K C 1.693 178.028 176.600 -0.442 0.000 1.022 309 K CA 0.676 56.337 56.287 -1.043 0.000 1.128 309 K CB -0.049 31.490 32.500 -1.602 0.000 0.853 309 K HN -0.024 nan 8.250 nan 0.000 0.523 310 A N 0.983 123.640 122.820 -0.272 0.000 2.251 310 A HA 0.099 4.419 4.320 -0.001 0.000 0.209 310 A C 0.179 177.716 177.584 -0.078 0.000 1.187 310 A CA 0.203 52.150 52.037 -0.150 0.000 0.823 310 A CB 0.086 19.025 19.000 -0.101 0.000 0.846 310 A HN 0.249 nan 8.150 nan 0.000 0.486 311 T N 0.893 115.413 114.554 -0.058 0.000 2.847 311 T HA 0.454 4.804 4.350 -0.001 0.000 0.291 311 T C -0.278 174.428 174.700 0.009 0.000 0.998 311 T CA -0.476 61.620 62.100 -0.007 0.000 0.967 311 T CB 1.247 70.114 68.868 -0.000 0.000 0.954 311 T HN 0.362 nan 8.240 nan 0.000 0.441 312 R N 1.355 121.893 120.500 0.063 0.000 2.536 312 R HA 0.794 5.134 4.340 -0.001 0.000 0.279 312 R C -0.718 175.610 176.300 0.048 0.000 1.001 312 R CA -0.791 55.364 56.100 0.092 0.000 1.027 312 R CB 1.713 32.139 30.300 0.210 0.000 1.096 312 R HN 0.381 nan 8.270 nan 0.000 0.502 313 V N 0.847 120.649 119.914 -0.187 0.000 2.823 313 V HA 0.914 5.034 4.120 -0.001 0.000 0.312 313 V C -0.453 174.995 176.094 -1.077 0.000 1.072 313 V CA -0.106 61.871 62.300 -0.538 0.000 0.937 313 V CB 1.943 33.587 31.823 -0.299 0.000 1.013 313 V HN 0.945 nan 8.190 nan 0.000 0.430 314 G N 3.503 111.228 108.800 -1.791 0.000 2.554 314 G HA2 0.558 4.518 3.960 -0.001 0.000 0.306 314 G HA3 0.558 4.518 3.960 -0.001 0.000 0.306 314 G C -1.827 172.390 174.900 -1.138 0.000 1.320 314 G CA -0.083 44.118 45.100 -1.499 0.000 0.800 314 G HN 1.431 nan 8.290 nan 0.000 0.481 315 Y N -0.934 119.091 120.300 -0.459 0.000 2.598 315 Y HA 0.854 5.404 4.550 -0.000 0.000 0.340 315 Y C -0.618 175.507 175.900 0.375 0.000 1.038 315 Y CA -1.429 56.647 58.100 -0.040 0.000 1.100 315 Y CB 1.824 40.288 38.460 0.005 0.000 1.281 315 Y HN 0.580 nan 8.280 nan 0.000 0.488 316 N N 0.991 119.998 118.700 0.512 0.000 2.446 316 N HA 0.304 5.044 4.740 -0.001 0.000 0.272 316 N C -2.206 173.545 175.510 0.402 0.000 1.127 316 N CA -1.051 52.196 53.050 0.328 0.000 0.896 316 N CB 1.437 40.113 38.487 0.315 0.000 1.658 316 N HN 0.577 nan 8.380 nan 0.000 0.483 317 N N 1.494 120.344 118.700 0.250 0.000 2.408 317 N HA 0.428 5.167 4.740 -0.001 0.000 0.280 317 N C -1.444 174.146 175.510 0.133 0.000 1.002 317 N CA -0.091 53.132 53.050 0.289 0.000 0.907 317 N CB 1.120 39.774 38.487 0.279 0.000 1.161 317 N HN 0.304 nan 8.380 nan 0.000 0.488 318 F N 0.291 120.385 119.950 0.239 0.000 2.480 318 F HA 0.463 4.989 4.527 -0.001 0.000 0.329 318 F C 1.102 177.113 175.800 0.352 0.000 1.091 318 F CA -0.593 57.552 58.000 0.241 0.000 0.972 318 F CB 1.744 40.805 39.000 0.101 0.000 1.150 318 F HN 0.268 nan 8.300 nan 0.000 0.467 319 T N -0.543 114.351 114.554 0.567 0.000 2.916 319 T HA 0.542 4.892 4.350 -0.001 0.000 0.292 319 T C -0.508 174.424 174.700 0.386 0.000 1.064 319 T CA -1.186 61.206 62.100 0.486 0.000 1.011 319 T CB 1.809 70.826 68.868 0.250 0.000 1.152 319 T HN 0.582 nan 8.240 nan 0.000 0.510 320 R N 0.825 121.330 120.500 0.008 0.000 2.438 320 R HA 0.395 4.735 4.340 -0.001 0.000 0.287 320 R C -0.416 175.751 176.300 -0.222 0.000 1.077 320 R CA -0.539 55.281 56.100 -0.467 0.000 1.034 320 R CB 0.258 30.158 30.300 -0.667 0.000 0.993 320 R HN 0.592 nan 8.270 nan 0.000 0.459 321 L N 3.419 124.499 121.223 -0.239 0.000 2.313 321 L HA 0.128 4.468 4.340 -0.001 0.000 0.282 321 L C 0.573 177.351 176.870 -0.152 0.000 1.092 321 L CA 0.553 55.311 54.840 -0.136 0.000 0.831 321 L CB 1.103 43.101 42.059 -0.103 0.000 1.159 321 L HN 0.913 nan 8.230 nan 0.000 0.442 322 S N 0.000 115.639 115.700 -0.102 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 -0.091 0.000 1.107 322 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517