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 1pw9_1_B DATA FIRST_RESID 205 DATA SEQUENCE ASLRQQVEAL QGQVQHLQAA FSQYKKVELF PNGQSVGEKI FKTAGFVKPF DATA SEQUENCE TEAQLLcTQA GGQLASPRSA AENAALQQLV VAKNEAAFLS MTDSKTEGKF DATA SEQUENCE TYPTGESLVY SNWAPGEPND DGGSEDcVEI FTNGKWNDRA cGEKRLVVcE DATA SEQUENCE F 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 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.583 177.584 -0.002 0.000 1.274 205 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 205 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 206 S N 1.098 116.796 115.700 -0.002 0.000 2.345 206 S HA -0.023 4.449 4.470 0.002 0.000 0.220 206 S C 1.765 176.364 174.600 -0.003 0.000 1.031 206 S CA 1.343 59.542 58.200 -0.003 0.000 0.996 206 S CB -0.816 62.382 63.200 -0.003 0.000 0.882 206 S HN 0.406 nan 8.310 nan 0.000 0.445 207 L N 1.728 122.950 121.223 -0.003 0.000 2.127 207 L HA -0.114 4.227 4.340 0.002 0.000 0.211 207 L C 3.047 179.916 176.870 -0.002 0.000 1.089 207 L CA 1.541 56.380 54.840 -0.003 0.000 0.757 207 L CB -0.493 41.565 42.059 -0.002 0.000 0.899 207 L HN 0.433 nan 8.230 nan 0.000 0.434 208 R N 0.282 120.781 120.500 -0.002 0.000 2.062 208 R HA -0.210 4.131 4.340 0.002 0.000 0.229 208 R C 2.183 178.482 176.300 -0.001 0.000 1.128 208 R CA 1.590 57.689 56.100 -0.001 0.000 0.960 208 R CB -0.261 30.039 30.300 -0.001 0.000 0.855 208 R HN 0.284 nan 8.270 nan 0.000 0.432 209 Q N 0.278 120.077 119.800 -0.002 0.000 2.170 209 Q HA -0.175 4.166 4.340 0.002 0.000 0.203 209 Q C 2.153 178.152 176.000 -0.002 0.000 0.976 209 Q CA 2.069 57.871 55.803 -0.002 0.000 0.858 209 Q CB 0.165 28.902 28.738 -0.003 0.000 0.907 209 Q HN 0.532 nan 8.270 nan 0.000 0.433 210 Q N -1.197 118.601 119.800 -0.003 0.000 2.123 210 Q HA -0.088 4.253 4.340 0.002 0.000 0.199 210 Q C 2.082 178.080 176.000 -0.002 0.000 0.966 210 Q CA 1.216 57.017 55.803 -0.003 0.000 0.845 210 Q CB 0.199 28.935 28.738 -0.004 0.000 0.907 210 Q HN 0.217 nan 8.270 nan 0.000 0.439 211 V N 1.407 121.320 119.914 -0.001 0.000 2.358 211 V HA -0.247 3.874 4.120 0.002 0.000 0.246 211 V C 1.733 177.828 176.094 0.001 0.000 1.047 211 V CA 1.941 64.241 62.300 -0.000 0.000 1.035 211 V CB -0.339 31.484 31.823 -0.000 0.000 0.658 211 V HN 0.363 nan 8.190 nan 0.000 0.452 212 E N 0.220 120.421 120.200 0.001 0.000 2.204 212 E HA -0.124 4.227 4.350 0.002 0.000 0.194 212 E C 2.233 178.835 176.600 0.003 0.000 0.989 212 E CA 1.113 57.515 56.400 0.003 0.000 0.824 212 E CB -0.297 29.405 29.700 0.002 0.000 0.756 212 E HN 0.617 nan 8.360 nan 0.000 0.477 213 A N 1.085 123.906 122.820 0.001 0.000 1.898 213 A HA -0.110 4.211 4.320 0.002 0.000 0.216 213 A C 2.154 179.739 177.584 0.003 0.000 1.181 213 A CA 0.873 52.910 52.037 -0.000 0.000 0.620 213 A CB -0.491 18.507 19.000 -0.004 0.000 0.819 213 A HN 0.128 nan 8.150 nan 0.000 0.442 214 L N -0.824 120.401 121.223 0.003 0.000 2.093 214 L HA -0.232 4.109 4.340 0.002 0.000 0.208 214 L C 2.833 179.710 176.870 0.012 0.000 1.085 214 L CA 1.349 56.192 54.840 0.005 0.000 0.755 214 L CB -0.603 41.457 42.059 0.001 0.000 0.904 214 L HN 0.472 nan 8.230 nan 0.000 0.435 215 Q N -0.161 119.646 119.800 0.011 0.000 2.096 215 Q HA -0.176 4.165 4.340 0.002 0.000 0.204 215 Q C 2.316 178.331 176.000 0.025 0.000 0.982 215 Q CA 1.590 57.403 55.803 0.016 0.000 0.850 215 Q CB -0.403 28.343 28.738 0.012 0.000 0.901 215 Q HN 0.621 nan 8.270 nan 0.000 0.422 216 G N 0.415 109.230 108.800 0.025 0.000 2.394 216 G HA2 -0.249 3.712 3.960 0.002 0.000 0.215 216 G HA3 -0.249 3.712 3.960 0.002 0.000 0.215 216 G C 1.219 176.154 174.900 0.059 0.000 1.165 216 G CA 0.390 45.511 45.100 0.035 0.000 0.784 216 G HN 0.279 nan 8.290 nan 0.000 0.535 217 Q N -0.166 119.661 119.800 0.045 0.000 2.119 217 Q HA -0.030 4.311 4.340 0.002 0.000 0.201 217 Q C 2.819 178.872 176.000 0.089 0.000 0.972 217 Q CA 1.148 56.989 55.803 0.065 0.000 0.847 217 Q CB -0.179 28.577 28.738 0.030 0.000 0.903 217 Q HN 0.386 nan 8.270 nan 0.000 0.433 218 V N 0.999 120.944 119.914 0.052 0.000 2.307 218 V HA -0.290 3.831 4.120 0.002 0.000 0.245 218 V C 2.333 178.457 176.094 0.050 0.000 1.045 218 V CA 2.026 64.349 62.300 0.038 0.000 1.024 218 V CB -0.617 31.218 31.823 0.019 0.000 0.651 218 V HN 0.401 nan 8.190 nan 0.000 0.449 219 Q N -0.313 119.521 119.800 0.058 0.000 2.112 219 Q HA -0.328 4.014 4.340 0.002 0.000 0.206 219 Q C 2.237 178.281 176.000 0.072 0.000 0.987 219 Q CA 2.536 58.373 55.803 0.058 0.000 0.858 219 Q CB -0.255 28.517 28.738 0.057 0.000 0.905 219 Q HN 0.860 nan 8.270 nan 0.000 0.420 220 H N -0.135 118.949 119.070 0.024 0.000 2.353 220 H HA -0.086 4.471 4.556 0.002 0.000 0.300 220 H C 1.844 177.199 175.328 0.046 0.000 1.090 220 H CA 1.883 57.949 56.048 0.031 0.000 1.327 220 H CB -0.225 29.550 29.762 0.021 0.000 1.383 220 H HN 0.256 nan 8.280 nan 0.000 0.508 221 L N 0.020 121.216 121.223 -0.044 0.000 2.017 221 L HA -0.229 4.112 4.340 0.002 0.000 0.208 221 L C 2.691 179.547 176.870 -0.023 0.000 1.073 221 L CA 1.725 56.523 54.840 -0.070 0.000 0.745 221 L CB -0.450 41.601 42.059 -0.013 0.000 0.894 221 L HN 0.445 nan 8.230 nan 0.000 0.432 222 Q N -0.561 119.248 119.800 0.016 0.000 2.061 222 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 222 Q C 2.400 178.439 176.000 0.066 0.000 0.984 222 Q CA 1.801 57.651 55.803 0.078 0.000 0.846 222 Q CB -0.324 28.447 28.738 0.055 0.000 0.902 222 Q HN 0.577 nan 8.270 nan 0.000 0.421 223 A N 0.994 123.810 122.820 -0.006 0.000 1.877 223 A HA -0.134 4.187 4.320 0.002 0.000 0.216 223 A C 2.295 179.864 177.584 -0.025 0.000 1.186 223 A CA 1.660 53.684 52.037 -0.021 0.000 0.620 223 A CB -0.895 18.087 19.000 -0.031 0.000 0.822 223 A HN 0.409 nan 8.150 nan 0.000 0.443 224 A N -1.331 121.429 122.820 -0.101 0.000 1.902 224 A HA -0.027 4.294 4.320 0.002 0.000 0.217 224 A C 2.043 179.738 177.584 0.185 0.000 1.181 224 A CA 1.645 53.675 52.037 -0.012 0.000 0.623 224 A CB -0.706 18.181 19.000 -0.189 0.000 0.818 224 A HN 0.640 nan 8.150 nan 0.000 0.443 225 F N 1.001 120.943 119.950 -0.012 0.000 2.186 225 F HA -0.103 4.425 4.527 0.002 0.000 0.299 225 F C 2.681 178.521 175.800 0.066 0.000 1.090 225 F CA 1.365 59.384 58.000 0.032 0.000 1.307 225 F CB -0.608 38.380 39.000 -0.021 0.000 1.019 225 F HN 0.250 nan 8.300 nan 0.000 0.489 226 S N -0.355 115.307 115.700 -0.063 0.000 2.370 226 S HA -0.311 4.160 4.470 0.002 0.000 0.226 226 S C 2.201 176.709 174.600 -0.153 0.000 1.033 226 S CA 1.799 59.906 58.200 -0.156 0.000 1.011 226 S CB -0.621 62.548 63.200 -0.052 0.000 0.852 226 S HN 0.706 nan 8.310 nan 0.000 0.457 227 Q N -1.216 118.540 119.800 -0.072 0.000 2.046 227 Q HA -0.129 4.212 4.340 0.002 0.000 0.200 227 Q C 1.750 177.648 176.000 -0.170 0.000 0.975 227 Q CA 1.650 57.388 55.803 -0.108 0.000 0.836 227 Q CB -0.318 28.368 28.738 -0.087 0.000 0.896 227 Q HN 0.751 nan 8.270 nan 0.000 0.428 228 Y N 0.908 121.127 120.300 -0.134 0.000 2.421 228 Y HA -0.126 4.426 4.550 0.002 0.000 0.292 228 Y C 2.113 177.900 175.900 -0.188 0.000 1.136 228 Y CA 1.189 59.222 58.100 -0.111 0.000 1.255 228 Y CB 0.188 38.632 38.460 -0.027 0.000 0.991 228 Y HN 0.088 nan 8.280 nan 0.000 0.552 229 K N 0.120 120.378 120.400 -0.237 0.000 2.057 229 K HA -0.179 4.142 4.320 0.002 0.000 0.206 229 K C 1.976 178.495 176.600 -0.135 0.000 1.050 229 K CA 1.403 57.518 56.287 -0.287 0.000 0.935 229 K CB -0.146 32.092 32.500 -0.437 0.000 0.715 229 K HN 0.267 nan 8.250 nan 0.000 0.439 230 K N 0.700 121.022 120.400 -0.130 0.000 2.026 230 K HA -0.104 4.217 4.320 0.002 0.000 0.208 230 K C 2.124 178.699 176.600 -0.041 0.000 1.048 230 K CA 1.200 57.438 56.287 -0.081 0.000 0.929 230 K CB -0.119 32.317 32.500 -0.106 0.000 0.713 230 K HN -0.074 nan 8.250 nan 0.000 0.439 231 V N 1.597 121.457 119.914 -0.090 0.000 2.332 231 V HA -0.265 3.857 4.120 0.002 0.000 0.248 231 V C 2.363 178.488 176.094 0.051 0.000 1.055 231 V CA 2.192 64.459 62.300 -0.054 0.000 1.038 231 V CB -0.523 31.177 31.823 -0.206 0.000 0.651 231 V HN 0.404 nan 8.190 nan 0.000 0.450 232 E N 1.069 121.289 120.200 0.034 0.000 2.038 232 E HA -0.216 4.135 4.350 0.002 0.000 0.195 232 E C 1.932 178.562 176.600 0.050 0.000 1.000 232 E CA 1.743 58.173 56.400 0.051 0.000 0.803 232 E CB -0.616 29.106 29.700 0.037 0.000 0.750 232 E HN 0.570 nan 8.360 nan 0.000 0.448 233 L N -0.270 120.982 121.223 0.049 0.000 2.456 233 L HA 0.009 4.350 4.340 0.002 0.000 0.224 233 L C 0.766 177.695 176.870 0.099 0.000 1.148 233 L CA -0.068 54.808 54.840 0.060 0.000 0.825 233 L CB -0.381 41.708 42.059 0.051 0.000 0.937 233 L HN 0.117 nan 8.230 nan 0.000 0.450 234 F N 2.905 122.842 119.950 -0.022 0.000 2.411 234 F HA 0.317 4.845 4.527 0.002 0.000 0.350 234 F C -1.645 174.149 175.800 -0.010 0.000 1.114 234 F CA -2.396 55.593 58.000 -0.018 0.000 1.135 234 F CB 0.935 39.916 39.000 -0.032 0.000 1.120 234 F HN -0.186 nan 8.300 nan 0.000 0.495 235 P HA 0.160 nan 4.420 nan 0.000 0.282 235 P C -0.341 176.799 177.300 -0.266 0.000 1.327 235 P CA 0.315 62.975 63.100 -0.733 0.000 0.949 235 P CB 0.449 31.529 31.700 -1.033 0.000 1.445 236 N N 0.227 118.826 118.700 -0.168 0.000 2.230 236 N HA 0.151 4.892 4.740 0.002 0.000 0.202 236 N C 0.863 176.368 175.510 -0.009 0.000 1.119 236 N CA 0.308 53.309 53.050 -0.081 0.000 0.851 236 N CB 0.975 39.416 38.487 -0.076 0.000 0.990 236 N HN 0.162 nan 8.380 nan 0.000 0.497 237 G N -0.270 108.541 108.800 0.017 0.000 2.537 237 G HA2 0.568 4.529 3.960 0.002 0.000 0.308 237 G HA3 0.568 4.529 3.960 0.002 0.000 0.308 237 G C -0.927 174.027 174.900 0.090 0.000 1.237 237 G CA -0.199 44.944 45.100 0.072 0.000 0.968 237 G HN -0.146 nan 8.290 nan 0.000 0.481 238 Q N -0.056 119.826 119.800 0.137 0.000 2.263 238 Q HA 0.412 4.753 4.340 0.002 0.000 0.266 238 Q C -1.095 174.982 176.000 0.128 0.000 1.002 238 Q CA -0.543 55.348 55.803 0.146 0.000 0.790 238 Q CB 2.014 30.875 28.738 0.206 0.000 1.272 238 Q HN 0.566 nan 8.270 nan 0.000 0.435 239 S N 1.815 117.557 115.700 0.070 0.000 2.429 239 S HA 0.624 5.095 4.470 0.002 0.000 0.302 239 S C -0.983 173.629 174.600 0.019 0.000 1.115 239 S CA -0.481 57.731 58.200 0.021 0.000 1.095 239 S CB 0.910 64.112 63.200 0.003 0.000 0.987 239 S HN 0.385 nan 8.310 nan 0.000 0.474 240 V N 6.729 126.631 119.914 -0.020 0.000 2.447 240 V HA 0.697 4.818 4.120 0.002 0.000 0.292 240 V C 0.710 176.774 176.094 -0.050 0.000 1.021 240 V CA 0.832 63.127 62.300 -0.009 0.000 0.850 240 V CB 0.291 32.141 31.823 0.044 0.000 1.005 240 V HN 1.457 nan 8.190 nan 0.000 0.426 241 G N 6.164 114.945 108.800 -0.032 0.000 2.561 241 G HA2 -0.258 3.703 3.960 0.002 0.000 0.289 241 G HA3 -0.258 3.703 3.960 0.002 0.000 0.289 241 G C 0.488 175.363 174.900 -0.042 0.000 1.169 241 G CA 0.670 45.748 45.100 -0.037 0.000 0.980 241 G HN 0.774 nan 8.290 nan 0.000 0.550 242 E N 1.080 121.248 120.200 -0.053 0.000 2.474 242 E HA 0.105 4.456 4.350 0.002 0.000 0.195 242 E C 1.125 177.682 176.600 -0.072 0.000 1.039 242 E CA 0.180 56.553 56.400 -0.045 0.000 0.881 242 E CB 0.520 30.198 29.700 -0.036 0.000 0.970 242 E HN 0.473 nan 8.360 nan 0.000 0.486 243 K N 1.401 121.723 120.400 -0.130 0.000 2.110 243 K HA 0.414 4.735 4.320 0.002 0.000 0.263 243 K C -0.764 175.688 176.600 -0.248 0.000 0.975 243 K CA -0.306 55.845 56.287 -0.227 0.000 0.895 243 K CB 0.919 33.194 32.500 -0.375 0.000 1.060 243 K HN -0.144 nan 8.250 nan 0.000 0.448 244 I N 4.074 124.507 120.570 -0.228 0.000 2.447 244 I HA 0.282 4.453 4.170 0.002 0.000 0.287 244 I C -1.096 174.955 176.117 -0.111 0.000 1.023 244 I CA -0.840 60.395 61.300 -0.108 0.000 1.083 244 I CB 1.234 39.266 38.000 0.052 0.000 1.245 244 I HN 0.486 nan 8.210 nan 0.000 0.434 245 F N 5.021 125.015 119.950 0.074 0.000 2.399 245 F HA 0.582 5.110 4.527 0.001 0.000 0.334 245 F C 0.215 176.066 175.800 0.085 0.000 1.097 245 F CA -0.680 57.349 58.000 0.048 0.000 1.076 245 F CB 1.497 40.501 39.000 0.006 0.000 1.162 245 F HN 0.278 nan 8.300 nan 0.000 0.495 246 K N 1.138 121.723 120.400 0.308 0.000 2.553 246 K HA 0.376 4.697 4.320 0.002 0.000 0.250 246 K C -1.009 175.662 176.600 0.119 0.000 0.953 246 K CA -0.457 55.956 56.287 0.210 0.000 0.800 246 K CB 1.811 34.473 32.500 0.270 0.000 1.243 246 K HN 0.637 nan 8.250 nan 0.000 0.435 247 T N 2.202 116.770 114.554 0.024 0.000 2.909 247 T HA 0.507 4.858 4.350 0.002 0.000 0.286 247 T C 0.901 175.520 174.700 -0.133 0.000 1.002 247 T CA 0.010 62.068 62.100 -0.070 0.000 1.074 247 T CB 1.225 70.036 68.868 -0.094 0.000 0.984 247 T HN 0.665 nan 8.240 nan 0.000 0.495 248 A N 2.460 125.102 122.820 -0.296 0.000 2.169 248 A HA 0.437 4.759 4.320 0.002 0.000 0.212 248 A C 1.858 179.151 177.584 -0.484 0.000 1.153 248 A CA 0.959 52.713 52.037 -0.472 0.000 0.756 248 A CB -0.878 17.546 19.000 -0.961 0.000 0.813 248 A HN 1.827 nan 8.150 nan 0.000 0.471 249 G N -1.986 106.596 108.800 -0.362 0.000 2.176 249 G HA2 -0.241 3.720 3.960 0.002 0.000 0.253 249 G HA3 -0.241 3.720 3.960 0.002 0.000 0.253 249 G C 0.079 174.945 174.900 -0.057 0.000 0.979 249 G CA 0.509 45.514 45.100 -0.159 0.000 0.641 249 G HN 1.314 nan 8.290 nan 0.000 0.530 250 F N -0.758 119.195 119.950 0.004 0.000 2.664 250 F HA 0.862 5.390 4.527 0.001 0.000 0.329 250 F C 0.032 175.837 175.800 0.008 0.000 1.090 250 F CA -1.658 56.345 58.000 0.004 0.000 0.978 250 F CB 1.072 40.077 39.000 0.009 0.000 1.378 250 F HN 0.582 nan 8.300 nan 0.000 0.495 251 V N -0.404 119.711 119.914 0.335 0.000 2.612 251 V HA 0.842 4.963 4.120 0.002 0.000 0.301 251 V C -0.793 175.470 176.094 0.282 0.000 1.046 251 V CA -0.746 61.681 62.300 0.211 0.000 0.946 251 V CB 1.536 33.416 31.823 0.096 0.000 1.003 251 V HN 0.872 nan 8.190 nan 0.000 0.459 252 K N 2.732 123.280 120.400 0.247 0.000 2.556 252 K HA 0.563 4.885 4.320 0.002 0.000 0.274 252 K C -3.114 173.669 176.600 0.306 0.000 0.966 252 K CA -1.701 54.732 56.287 0.243 0.000 0.865 252 K CB 2.518 35.174 32.500 0.260 0.000 1.444 252 K HN 0.434 nan 8.250 nan 0.000 0.433 253 P HA 0.100 nan 4.420 nan 0.000 0.272 253 P C 0.620 178.069 177.300 0.247 0.000 1.240 253 P CA -0.334 62.961 63.100 0.326 0.000 0.791 253 P CB 0.332 32.142 31.700 0.184 0.000 0.978 254 F N 1.395 121.265 119.950 -0.133 0.000 2.043 254 F HA -0.275 4.253 4.527 0.002 0.000 0.297 254 F C 2.106 177.762 175.800 -0.241 0.000 1.121 254 F CA 2.454 60.096 58.000 -0.596 0.000 1.199 254 F CB -1.269 37.192 39.000 -0.898 0.000 0.968 254 F HN 0.201 nan 8.300 nan 0.000 0.478 255 T N -0.025 114.452 114.554 -0.128 0.000 2.699 255 T HA -0.238 4.113 4.350 0.002 0.000 0.268 255 T C 1.638 176.224 174.700 -0.189 0.000 1.036 255 T CA 1.953 63.953 62.100 -0.166 0.000 1.147 255 T CB -0.328 68.550 68.868 0.017 0.000 0.862 255 T HN 0.279 nan 8.240 nan 0.000 0.446 256 E N 0.878 121.024 120.200 -0.090 0.000 2.072 256 E HA 0.097 4.448 4.350 0.002 0.000 0.191 256 E C 2.395 178.962 176.600 -0.056 0.000 0.985 256 E CA 0.999 57.376 56.400 -0.038 0.000 0.801 256 E CB -0.428 29.291 29.700 0.032 0.000 0.750 256 E HN 0.471 nan 8.360 nan 0.000 0.452 257 A N 0.690 123.458 122.820 -0.086 0.000 1.902 257 A HA -0.288 4.033 4.320 0.002 0.000 0.217 257 A C 2.172 179.630 177.584 -0.210 0.000 1.181 257 A CA 1.804 53.794 52.037 -0.079 0.000 0.623 257 A CB -0.591 18.401 19.000 -0.014 0.000 0.818 257 A HN 0.280 nan 8.150 nan 0.000 0.443 258 Q N -0.996 118.538 119.800 -0.442 0.000 2.096 258 Q HA -0.196 4.146 4.340 0.002 0.000 0.204 258 Q C 2.000 177.867 176.000 -0.221 0.000 0.982 258 Q CA 1.739 57.274 55.803 -0.447 0.000 0.850 258 Q CB -0.241 28.059 28.738 -0.729 0.000 0.901 258 Q HN 0.521 nan 8.270 nan 0.000 0.422 259 L N 0.574 121.696 121.223 -0.168 0.000 2.017 259 L HA -0.180 4.162 4.340 0.002 0.000 0.208 259 L C 2.116 178.964 176.870 -0.037 0.000 1.073 259 L CA 1.558 56.350 54.840 -0.080 0.000 0.745 259 L CB -0.540 41.487 42.059 -0.053 0.000 0.894 259 L HN 0.313 nan 8.230 nan 0.000 0.432 260 L N -1.595 119.618 121.223 -0.017 0.000 2.013 260 L HA -0.345 3.996 4.340 0.002 0.000 0.212 260 L C 2.610 179.497 176.870 0.027 0.000 1.073 260 L CA 1.809 56.670 54.840 0.035 0.000 0.753 260 L CB -0.720 41.387 42.059 0.081 0.000 0.890 260 L HN 0.409 nan 8.230 nan 0.000 0.432 261 c N -0.785 117.796 118.600 -0.031 0.000 2.432 261 c HA -0.165 4.406 4.570 0.002 0.000 0.277 261 c C 3.091 177.152 174.090 -0.049 0.000 1.249 261 c CA 1.435 57.723 56.329 -0.069 0.000 1.725 261 c CB -1.183 41.234 42.510 -0.155 0.000 2.028 261 c HN 0.694 nan 8.230 nan 0.000 0.477 262 T N -0.736 113.787 114.554 -0.052 0.000 2.777 262 T HA -0.211 4.140 4.350 0.002 0.000 0.266 262 T C 1.610 176.319 174.700 0.014 0.000 1.040 262 T CA 1.378 63.462 62.100 -0.028 0.000 1.141 262 T CB -0.515 68.330 68.868 -0.038 0.000 0.868 262 T HN 0.642 nan 8.240 nan 0.000 0.444 263 Q N 0.811 120.624 119.800 0.022 0.000 2.291 263 Q HA 0.206 4.547 4.340 0.002 0.000 0.205 263 Q C 2.397 178.439 176.000 0.070 0.000 0.970 263 Q CA 1.022 56.848 55.803 0.038 0.000 0.876 263 Q CB -0.252 28.505 28.738 0.032 0.000 0.935 263 Q HN 0.756 nan 8.270 nan 0.000 0.455 264 A N -0.152 122.735 122.820 0.113 0.000 2.251 264 A HA 0.302 4.623 4.320 0.002 0.000 0.209 264 A C 1.418 179.156 177.584 0.257 0.000 1.187 264 A CA 0.765 52.916 52.037 0.190 0.000 0.823 264 A CB -0.067 19.115 19.000 0.303 0.000 0.846 264 A HN 0.422 nan 8.150 nan 0.000 0.486 265 G N -2.581 106.325 108.800 0.177 0.000 2.141 265 G HA2 0.036 3.997 3.960 0.002 0.000 0.231 265 G HA3 0.036 3.997 3.960 0.002 0.000 0.231 265 G C 0.675 175.687 174.900 0.186 0.000 0.984 265 G CA 0.374 45.574 45.100 0.166 0.000 0.660 265 G HN 1.428 nan 8.290 nan 0.000 0.525 266 G N -0.969 107.879 108.800 0.080 0.000 3.252 266 G HA2 0.904 4.866 3.960 0.002 0.000 0.181 266 G HA3 0.904 4.866 3.960 0.002 0.000 0.181 266 G C -0.425 174.344 174.900 -0.218 0.000 1.187 266 G CA 0.595 45.564 45.100 -0.219 0.000 0.886 266 G HN 1.375 nan 8.290 nan 0.000 0.615 267 Q N -1.451 118.156 119.800 -0.321 0.000 2.633 267 Q HA 0.504 4.845 4.340 0.002 0.000 0.289 267 Q C -1.409 174.477 176.000 -0.189 0.000 0.940 267 Q CA -0.894 54.797 55.803 -0.188 0.000 0.785 267 Q CB 1.116 29.793 28.738 -0.102 0.000 1.467 267 Q HN 0.434 nan 8.270 nan 0.000 0.401 268 L N 1.722 122.875 121.223 -0.116 0.000 2.506 268 L HA 0.266 4.607 4.340 0.002 0.000 0.281 268 L C 0.538 177.407 176.870 -0.002 0.000 1.228 268 L CA 0.305 55.103 54.840 -0.070 0.000 0.850 268 L CB 0.408 42.437 42.059 -0.050 0.000 1.110 268 L HN 0.888 nan 8.230 nan 0.000 0.496 269 A N 2.839 125.679 122.820 0.033 0.000 2.591 269 A HA 0.119 4.440 4.320 0.002 0.000 0.244 269 A C 0.339 177.994 177.584 0.118 0.000 1.031 269 A CA 0.321 52.448 52.037 0.150 0.000 0.767 269 A CB -0.173 18.788 19.000 -0.066 0.000 0.942 269 A HN 0.662 nan 8.150 nan 0.000 0.514 270 S N 5.110 120.956 115.700 0.244 0.000 2.112 270 S HA 0.353 4.824 4.470 0.002 0.000 0.151 270 S C -2.839 171.930 174.600 0.283 0.000 1.723 270 S CA -0.846 57.483 58.200 0.216 0.000 1.263 270 S CB 0.733 64.052 63.200 0.197 0.000 1.194 270 S HN 0.689 nan 8.310 nan 0.000 0.419 271 P HA 0.157 nan 4.420 nan 0.000 0.263 271 P C -0.143 177.357 177.300 0.334 0.000 1.195 271 P CA -0.063 63.239 63.100 0.337 0.000 0.762 271 P CB 0.528 32.415 31.700 0.312 0.000 0.799 272 R N 1.162 121.745 120.500 0.138 0.000 2.509 272 R HA 0.252 4.594 4.340 0.002 0.000 0.300 272 R C 0.389 176.624 176.300 -0.108 0.000 0.985 272 R CA -0.077 56.100 56.100 0.130 0.000 1.092 272 R CB 0.328 30.664 30.300 0.060 0.000 1.237 272 R HN 0.632 nan 8.270 nan 0.000 0.546 273 S N -2.325 113.057 115.700 -0.531 0.000 2.587 273 S HA 0.445 4.916 4.470 0.002 0.000 0.269 273 S C 0.481 174.473 174.600 -1.014 0.000 1.154 273 S CA -0.425 57.351 58.200 -0.707 0.000 0.824 273 S CB 1.414 64.465 63.200 -0.249 0.000 1.118 273 S HN -0.027 nan 8.310 nan 0.000 0.462 274 A N 1.346 123.771 122.820 -0.658 0.000 1.940 274 A HA 0.236 4.557 4.320 0.002 0.000 0.219 274 A C 2.317 179.810 177.584 -0.153 0.000 1.176 274 A CA 2.267 54.137 52.037 -0.279 0.000 0.631 274 A CB -1.618 17.371 19.000 -0.017 0.000 0.814 274 A HN 1.684 nan 8.150 nan 0.000 0.446 275 A N -0.184 122.561 122.820 -0.125 0.000 1.902 275 A HA -0.174 4.147 4.320 0.002 0.000 0.217 275 A C 1.947 179.531 177.584 0.001 0.000 1.181 275 A CA 1.593 53.604 52.037 -0.043 0.000 0.623 275 A CB -0.506 18.474 19.000 -0.033 0.000 0.818 275 A HN 0.639 nan 8.150 nan 0.000 0.443 276 E N -0.620 119.572 120.200 -0.013 0.000 2.072 276 E HA -0.202 4.149 4.350 0.002 0.000 0.191 276 E C 1.925 178.623 176.600 0.164 0.000 0.985 276 E CA 1.220 57.717 56.400 0.162 0.000 0.801 276 E CB -0.264 29.533 29.700 0.161 0.000 0.750 276 E HN 0.694 nan 8.360 nan 0.000 0.452 277 N N 0.792 119.509 118.700 0.028 0.000 2.166 277 N HA -0.139 4.602 4.740 0.002 0.000 0.186 277 N C 1.696 177.234 175.510 0.048 0.000 1.019 277 N CA 1.380 54.481 53.050 0.086 0.000 0.856 277 N CB -0.033 38.577 38.487 0.205 0.000 0.993 277 N HN 0.133 nan 8.380 nan 0.000 0.426 278 A N 0.082 122.926 122.820 0.039 0.000 1.930 278 A HA 0.083 4.404 4.320 0.002 0.000 0.217 278 A C 2.266 179.869 177.584 0.031 0.000 1.175 278 A CA 1.656 53.714 52.037 0.035 0.000 0.627 278 A CB -1.020 17.998 19.000 0.030 0.000 0.815 278 A HN 0.415 nan 8.150 nan 0.000 0.443 279 A N -0.495 122.364 122.820 0.064 0.000 1.898 279 A HA 0.026 4.347 4.320 0.002 0.000 0.216 279 A C 2.095 179.683 177.584 0.007 0.000 1.181 279 A CA 1.632 53.731 52.037 0.103 0.000 0.620 279 A CB -0.567 18.579 19.000 0.244 0.000 0.819 279 A HN 0.657 nan 8.150 nan 0.000 0.442 280 L N 0.032 121.133 121.223 -0.202 0.000 2.046 280 L HA -0.182 4.159 4.340 0.002 0.000 0.208 280 L C 2.453 179.182 176.870 -0.237 0.000 1.077 280 L CA 2.615 57.134 54.840 -0.535 0.000 0.747 280 L CB -0.875 40.678 42.059 -0.843 0.000 0.896 280 L HN 0.613 nan 8.230 nan 0.000 0.432 281 Q N -0.968 118.764 119.800 -0.114 0.000 2.135 281 Q HA -0.276 4.065 4.340 0.002 0.000 0.204 281 Q C 2.145 178.127 176.000 -0.030 0.000 0.981 281 Q CA 1.981 57.758 55.803 -0.043 0.000 0.856 281 Q CB -0.114 28.631 28.738 0.012 0.000 0.902 281 Q HN 0.688 nan 8.270 nan 0.000 0.425 282 Q N -0.081 119.706 119.800 -0.021 0.000 2.124 282 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 282 Q C 2.193 178.184 176.000 -0.016 0.000 0.977 282 Q CA 1.218 57.019 55.803 -0.003 0.000 0.850 282 Q CB 0.001 28.749 28.738 0.017 0.000 0.901 282 Q HN 0.450 nan 8.270 nan 0.000 0.429 283 L N -0.370 120.829 121.223 -0.039 0.000 2.072 283 L HA -0.148 4.193 4.340 0.002 0.000 0.205 283 L C 2.315 179.151 176.870 -0.056 0.000 1.079 283 L CA 0.573 55.385 54.840 -0.047 0.000 0.752 283 L CB -0.268 41.753 42.059 -0.064 0.000 0.906 283 L HN 0.084 nan 8.230 nan 0.000 0.436 284 V N -0.689 119.184 119.914 -0.068 0.000 2.343 284 V HA -0.261 3.860 4.120 0.002 0.000 0.247 284 V C 2.400 178.480 176.094 -0.023 0.000 1.051 284 V CA 1.525 63.792 62.300 -0.053 0.000 1.036 284 V CB -0.200 31.592 31.823 -0.053 0.000 0.654 284 V HN 0.187 nan 8.190 nan 0.000 0.451 285 V N 0.169 120.075 119.914 -0.013 0.000 2.295 285 V HA -0.253 3.868 4.120 0.002 0.000 0.246 285 V C 2.717 178.807 176.094 -0.006 0.000 1.049 285 V CA 2.007 64.306 62.300 -0.000 0.000 1.024 285 V CB -1.124 30.703 31.823 0.006 0.000 0.648 285 V HN 0.562 nan 8.190 nan 0.000 0.447 286 A N -0.371 122.443 122.820 -0.011 0.000 1.908 286 A HA -0.224 4.098 4.320 0.002 0.000 0.218 286 A C 2.175 179.746 177.584 -0.022 0.000 1.181 286 A CA 1.822 53.850 52.037 -0.015 0.000 0.627 286 A CB -0.348 18.639 19.000 -0.021 0.000 0.818 286 A HN 0.434 nan 8.150 nan 0.000 0.445 287 K N -1.293 119.090 120.400 -0.028 0.000 2.400 287 K HA 0.015 4.336 4.320 0.002 0.000 0.194 287 K C 0.405 176.994 176.600 -0.018 0.000 1.033 287 K CA 0.502 56.772 56.287 -0.029 0.000 1.021 287 K CB -0.329 32.146 32.500 -0.042 0.000 0.808 287 K HN 0.523 nan 8.250 nan 0.000 0.505 288 N N 2.093 120.785 118.700 -0.013 0.000 2.727 288 N HA -0.170 4.572 4.740 0.002 0.000 0.249 288 N C -1.394 174.113 175.510 -0.004 0.000 1.048 288 N CA 0.644 53.691 53.050 -0.004 0.000 0.714 288 N CB -0.577 37.908 38.487 -0.003 0.000 0.959 288 N HN 0.159 nan 8.380 nan 0.000 0.544 289 E N -0.600 119.593 120.200 -0.012 0.000 2.278 289 E HA 0.510 4.861 4.350 0.002 0.000 0.272 289 E C -0.407 176.174 176.600 -0.031 0.000 0.890 289 E CA -0.489 55.900 56.400 -0.019 0.000 0.770 289 E CB 1.449 31.131 29.700 -0.030 0.000 1.212 289 E HN 0.369 nan 8.360 nan 0.000 0.415 290 A N 2.122 124.933 122.820 -0.015 0.000 2.498 290 A HA 0.521 4.842 4.320 0.002 0.000 0.239 290 A C 0.047 177.538 177.584 -0.154 0.000 1.068 290 A CA 0.354 52.367 52.037 -0.041 0.000 0.766 290 A CB 0.333 19.350 19.000 0.028 0.000 1.003 290 A HN 0.582 nan 8.150 nan 0.000 0.497 291 A N 1.397 124.103 122.820 -0.191 0.000 2.354 291 A HA 0.760 5.081 4.320 0.002 0.000 0.321 291 A C -0.683 176.772 177.584 -0.215 0.000 1.125 291 A CA -0.549 51.367 52.037 -0.201 0.000 0.799 291 A CB 0.515 19.421 19.000 -0.156 0.000 1.293 291 A HN 0.657 nan 8.150 nan 0.000 0.452 292 F N 0.713 120.606 119.950 -0.096 0.000 2.399 292 F HA 0.468 4.997 4.527 0.004 0.000 0.342 292 F C 0.555 176.281 175.800 -0.122 0.000 1.106 292 F CA -0.374 57.590 58.000 -0.061 0.000 1.196 292 F CB 0.782 39.828 39.000 0.077 0.000 1.163 292 F HN 0.350 nan 8.300 nan 0.000 0.547 293 L N 1.588 122.869 121.223 0.096 0.000 2.376 293 L HA 0.317 4.658 4.340 0.002 0.000 0.267 293 L C 1.240 178.158 176.870 0.081 0.000 1.035 293 L CA -0.409 54.371 54.840 -0.101 0.000 0.800 293 L CB 1.495 43.279 42.059 -0.458 0.000 1.290 293 L HN 0.678 nan 8.230 nan 0.000 0.462 294 S N -0.678 115.061 115.700 0.066 0.000 2.496 294 S HA 0.078 4.549 4.470 0.002 0.000 0.224 294 S C 0.581 175.299 174.600 0.197 0.000 0.996 294 S CA -0.109 58.201 58.200 0.182 0.000 0.927 294 S CB -0.089 63.197 63.200 0.143 0.000 0.774 294 S HN 0.419 nan 8.310 nan 0.000 0.524 295 M N 2.988 122.623 119.600 0.059 0.000 2.233 295 M HA 0.462 4.943 4.480 0.002 0.000 0.350 295 M C 0.355 176.707 176.300 0.087 0.000 1.176 295 M CA 0.321 55.646 55.300 0.042 0.000 1.150 295 M CB 1.116 33.678 32.600 -0.063 0.000 1.530 295 M HN 0.391 nan 8.290 nan 0.000 0.459 296 T N -2.488 112.133 114.554 0.112 0.000 2.843 296 T HA 0.603 4.954 4.350 0.002 0.000 0.302 296 T C -0.880 173.699 174.700 -0.202 0.000 1.232 296 T CA -0.937 61.168 62.100 0.009 0.000 1.009 296 T CB 1.595 70.306 68.868 -0.262 0.000 1.254 296 T HN 0.749 nan 8.240 nan 0.000 0.504 297 D N 0.045 120.093 120.400 -0.585 0.000 2.788 297 D HA 0.245 4.886 4.640 0.002 0.000 0.289 297 D C 0.912 176.979 176.300 -0.389 0.000 1.340 297 D CA -0.487 53.076 54.000 -0.729 0.000 0.831 297 D CB 0.096 40.043 40.800 -1.423 0.000 1.103 297 D HN 0.344 nan 8.370 nan 0.000 0.476 298 S N 0.357 115.901 115.700 -0.260 0.000 2.399 298 S HA -0.135 4.336 4.470 0.002 0.000 0.231 298 S C 1.643 176.167 174.600 -0.127 0.000 1.022 298 S CA 0.806 58.903 58.200 -0.172 0.000 0.983 298 S CB 0.181 63.299 63.200 -0.136 0.000 0.803 298 S HN 0.392 nan 8.310 nan 0.000 0.480 299 K N 0.509 120.838 120.400 -0.119 0.000 2.021 299 K HA 0.010 4.331 4.320 0.002 0.000 0.205 299 K C -0.272 176.273 176.600 -0.092 0.000 1.047 299 K CA 0.997 57.234 56.287 -0.083 0.000 0.943 299 K CB 0.153 32.618 32.500 -0.059 0.000 0.725 299 K HN 0.178 nan 8.250 nan 0.000 0.439 300 T N 1.674 116.155 114.554 -0.122 0.000 2.930 300 T HA 0.088 4.439 4.350 0.002 0.000 0.313 300 T C -1.432 173.164 174.700 -0.173 0.000 1.019 300 T CA -0.616 61.414 62.100 -0.116 0.000 1.004 300 T CB 1.621 70.439 68.868 -0.084 0.000 0.987 300 T HN 0.108 nan 8.240 nan 0.000 0.456 301 E N 1.969 122.073 120.200 -0.160 0.000 2.652 301 E HA 0.281 4.632 4.350 0.002 0.000 0.255 301 E C 1.404 177.894 176.600 -0.183 0.000 0.952 301 E CA 1.726 58.014 56.400 -0.188 0.000 0.947 301 E CB -0.382 29.244 29.700 -0.123 0.000 0.912 301 E HN 0.929 nan 8.360 nan 0.000 0.489 302 G N 4.405 113.051 108.800 -0.256 0.000 2.217 302 G HA2 -0.296 3.665 3.960 0.002 0.000 0.246 302 G HA3 -0.296 3.665 3.960 0.002 0.000 0.246 302 G C 0.032 174.862 174.900 -0.118 0.000 0.990 302 G CA 0.329 45.339 45.100 -0.150 0.000 0.627 302 G HN 0.492 nan 8.290 nan 0.000 0.522 303 K N 0.621 120.894 120.400 -0.212 0.000 2.414 303 K HA 0.523 4.844 4.320 0.002 0.000 0.251 303 K C -0.733 175.761 176.600 -0.176 0.000 1.037 303 K CA -0.601 55.624 56.287 -0.104 0.000 0.980 303 K CB 0.471 32.926 32.500 -0.075 0.000 1.280 303 K HN 0.120 nan 8.250 nan 0.000 0.451 304 F N 1.602 121.569 119.950 0.028 0.000 2.412 304 F HA 0.150 4.678 4.527 0.002 0.000 0.348 304 F C 1.313 177.079 175.800 -0.056 0.000 1.102 304 F CA 0.191 58.206 58.000 0.024 0.000 1.196 304 F CB 1.197 40.290 39.000 0.155 0.000 1.144 304 F HN 0.376 nan 8.300 nan 0.000 0.541 305 T N -0.159 114.421 114.554 0.044 0.000 2.883 305 T HA 0.559 4.910 4.350 0.002 0.000 0.296 305 T C -0.873 173.766 174.700 -0.101 0.000 1.117 305 T CA -0.913 61.149 62.100 -0.062 0.000 1.006 305 T CB 0.996 69.872 68.868 0.014 0.000 1.191 305 T HN 0.254 nan 8.240 nan 0.000 0.508 306 Y N 0.918 121.285 120.300 0.111 0.000 2.260 306 Y HA 0.351 4.901 4.550 0.001 0.000 0.339 306 Y C -1.327 174.617 175.900 0.073 0.000 1.317 306 Y CA -1.960 56.194 58.100 0.090 0.000 1.514 306 Y CB -0.025 38.482 38.460 0.077 0.000 1.382 306 Y HN 0.441 nan 8.280 nan 0.000 0.581 307 P HA -0.137 nan 4.420 nan 0.000 0.229 307 P C 0.986 178.356 177.300 0.116 0.000 1.150 307 P CA 1.855 65.042 63.100 0.146 0.000 0.765 307 P CB -0.149 31.618 31.700 0.111 0.000 0.783 308 T N -6.352 108.288 114.554 0.143 0.000 3.044 308 T HA 0.351 4.702 4.350 0.002 0.000 0.250 308 T C 1.584 176.346 174.700 0.103 0.000 1.081 308 T CA 0.674 62.835 62.100 0.102 0.000 1.040 308 T CB -0.353 68.566 68.868 0.086 0.000 0.962 308 T HN 0.197 nan 8.240 nan 0.000 0.506 309 G N 1.249 110.127 108.800 0.129 0.000 2.195 309 G HA2 -0.225 3.737 3.960 0.002 0.000 0.224 309 G HA3 -0.225 3.737 3.960 0.002 0.000 0.224 309 G C -0.136 174.836 174.900 0.121 0.000 0.990 309 G CA 0.089 45.247 45.100 0.097 0.000 0.639 309 G HN 0.878 nan 8.290 nan 0.000 0.514 310 E N 1.336 121.655 120.200 0.198 0.000 2.383 310 E HA 0.522 4.873 4.350 0.002 0.000 0.264 310 E C 0.438 177.189 176.600 0.252 0.000 1.050 310 E CA 0.055 56.599 56.400 0.241 0.000 0.896 310 E CB 0.406 30.280 29.700 0.291 0.000 0.982 310 E HN 0.194 nan 8.360 nan 0.000 0.424 311 S N 2.960 118.771 115.700 0.186 0.000 2.603 311 S HA 0.179 4.650 4.470 0.002 0.000 0.268 311 S C 0.243 174.940 174.600 0.163 0.000 1.317 311 S CA -0.696 57.578 58.200 0.123 0.000 1.012 311 S CB 0.446 63.713 63.200 0.113 0.000 0.926 311 S HN 0.420 nan 8.310 nan 0.000 0.539 312 L N 2.272 123.515 121.223 0.034 0.000 2.525 312 L HA 0.042 4.383 4.340 0.002 0.000 0.278 312 L C 1.307 178.330 176.870 0.255 0.000 1.218 312 L CA -0.158 54.723 54.840 0.069 0.000 0.878 312 L CB 0.110 42.213 42.059 0.074 0.000 1.127 312 L HN 0.665 nan 8.230 nan 0.000 0.492 313 V N 0.982 121.136 119.914 0.400 0.000 3.528 313 V HA 0.254 4.375 4.120 0.002 0.000 0.294 313 V C -0.279 175.996 176.094 0.302 0.000 1.404 313 V CA -0.051 62.426 62.300 0.295 0.000 1.065 313 V CB -0.253 31.730 31.823 0.267 0.000 0.904 313 V HN 0.719 nan 8.190 nan 0.000 0.435 314 Y N 0.527 120.922 120.300 0.159 0.000 2.565 314 Y HA 0.657 5.208 4.550 0.001 0.000 0.330 314 Y C -0.954 174.892 175.900 -0.090 0.000 1.150 314 Y CA 0.009 58.132 58.100 0.039 0.000 1.055 314 Y CB 1.629 40.133 38.460 0.074 0.000 1.337 314 Y HN 0.283 nan 8.280 nan 0.000 0.457 315 S N 3.250 118.152 115.700 -1.330 0.000 2.550 315 S HA 0.487 4.958 4.470 0.002 0.000 0.270 315 S C -1.697 171.669 174.600 -2.056 0.000 1.145 315 S CA -0.901 56.267 58.200 -1.720 0.000 0.852 315 S CB 1.864 64.551 63.200 -0.854 0.000 1.119 315 S HN 0.699 nan 8.310 nan 0.000 0.465 316 N N 0.375 117.567 118.700 -2.514 0.000 2.622 316 N HA 0.314 5.055 4.740 0.002 0.000 0.304 316 N C -1.627 173.289 175.510 -0.990 0.000 1.844 316 N CA -0.550 51.607 53.050 -1.487 0.000 0.886 316 N CB 0.073 37.839 38.487 -1.203 0.000 1.366 316 N HN 0.724 nan 8.380 nan 0.000 0.491 317 W N 1.590 122.539 121.300 -0.585 0.000 2.257 317 W HA 0.328 4.988 4.660 0.001 0.000 0.337 317 W C 1.110 177.556 176.519 -0.123 0.000 1.321 317 W CA -0.679 56.529 57.345 -0.230 0.000 1.267 317 W CB 0.502 29.856 29.460 -0.176 0.000 1.187 317 W HN 0.171 nan 8.180 nan 0.000 0.565 318 A N 5.157 128.150 122.820 0.288 0.000 2.386 318 A HA 0.379 4.700 4.320 0.002 0.000 0.248 318 A C -2.176 175.501 177.584 0.154 0.000 1.082 318 A CA -1.411 50.752 52.037 0.210 0.000 0.789 318 A CB -0.413 18.767 19.000 0.301 0.000 1.025 318 A HN 0.407 nan 8.150 nan 0.000 0.490 319 P HA 0.192 nan 4.420 nan 0.000 0.261 319 P C 1.030 178.353 177.300 0.038 0.000 1.173 319 P CA 2.042 65.171 63.100 0.049 0.000 0.760 319 P CB 0.441 32.160 31.700 0.032 0.000 0.783 320 G N 1.468 110.269 108.800 0.001 0.000 2.225 320 G HA2 -0.192 3.770 3.960 0.002 0.000 0.254 320 G HA3 -0.192 3.770 3.960 0.002 0.000 0.254 320 G C 0.063 174.925 174.900 -0.062 0.000 0.988 320 G CA -0.251 44.834 45.100 -0.024 0.000 0.625 320 G HN 0.532 nan 8.290 nan 0.000 0.527 321 E N 1.473 121.637 120.200 -0.059 0.000 2.248 321 E HA 0.503 4.854 4.350 0.002 0.000 0.272 321 E C -2.419 173.799 176.600 -0.636 0.000 1.008 321 E CA -1.933 54.363 56.400 -0.172 0.000 0.856 321 E CB 1.690 31.448 29.700 0.096 0.000 1.120 321 E HN 0.262 nan 8.360 nan 0.000 0.397 322 P HA 0.130 nan 4.420 nan 0.000 0.278 322 P C 0.026 177.171 177.300 -0.259 0.000 1.238 322 P CA -0.272 62.444 63.100 -0.640 0.000 0.794 322 P CB 0.626 31.873 31.700 -0.756 0.000 0.955 323 N N 0.370 119.005 118.700 -0.108 0.000 2.171 323 N HA -0.008 4.734 4.740 0.002 0.000 0.212 323 N C -0.016 175.483 175.510 -0.018 0.000 1.184 323 N CA -0.169 52.848 53.050 -0.055 0.000 0.888 323 N CB -0.765 37.705 38.487 -0.028 0.000 1.038 323 N HN 0.262 nan 8.380 nan 0.000 0.517 324 D N 0.875 121.279 120.400 0.008 0.000 2.704 324 D HA -0.246 4.395 4.640 0.002 0.000 0.232 324 D C -1.010 175.299 176.300 0.015 0.000 1.183 324 D CA 0.722 54.733 54.000 0.019 0.000 0.647 324 D CB -1.305 39.490 40.800 -0.007 0.000 1.013 324 D HN 0.472 nan 8.370 nan 0.000 0.415 325 D N -0.389 120.028 120.400 0.028 0.000 2.531 325 D HA 0.341 4.982 4.640 0.002 0.000 0.239 325 D C 1.679 177.993 176.300 0.023 0.000 1.144 325 D CA 1.891 55.907 54.000 0.026 0.000 0.869 325 D CB 0.104 40.927 40.800 0.040 0.000 1.160 325 D HN 0.513 nan 8.370 nan 0.000 0.484 326 G N 2.669 111.478 108.800 0.015 0.000 2.166 326 G HA2 -0.216 3.745 3.960 0.002 0.000 0.260 326 G HA3 -0.216 3.745 3.960 0.002 0.000 0.260 326 G C 1.059 175.963 174.900 0.007 0.000 0.986 326 G CA 0.546 45.653 45.100 0.012 0.000 0.683 326 G HN 1.611 nan 8.290 nan 0.000 0.527 327 G N -1.154 107.647 108.800 0.003 0.000 2.203 327 G HA2 0.073 4.034 3.960 0.002 0.000 0.263 327 G HA3 0.073 4.034 3.960 0.002 0.000 0.263 327 G C 0.741 175.638 174.900 -0.006 0.000 1.012 327 G CA 1.633 46.729 45.100 -0.006 0.000 0.749 327 G HN 2.433 nan 8.290 nan 0.000 0.512 328 S N -1.466 114.238 115.700 0.005 0.000 2.941 328 S HA 0.484 4.956 4.470 0.002 0.000 0.248 328 S C -0.280 174.333 174.600 0.021 0.000 0.962 328 S CA -0.305 57.899 58.200 0.007 0.000 1.092 328 S CB 0.568 63.775 63.200 0.013 0.000 1.113 328 S HN 0.415 nan 8.310 nan 0.000 0.512 329 E N 1.060 121.277 120.200 0.030 0.000 2.255 329 E HA 0.315 4.666 4.350 0.002 0.000 0.245 329 E C -0.981 175.664 176.600 0.074 0.000 0.909 329 E CA -0.413 56.027 56.400 0.067 0.000 0.747 329 E CB 1.206 30.963 29.700 0.096 0.000 1.215 329 E HN 0.183 nan 8.360 nan 0.000 0.424 330 D N 0.852 121.264 120.400 0.021 0.000 2.433 330 D HA 0.105 4.746 4.640 0.002 0.000 0.211 330 D C -0.010 176.287 176.300 -0.006 0.000 1.114 330 D CA 0.119 54.093 54.000 -0.042 0.000 0.837 330 D CB 0.460 41.171 40.800 -0.148 0.000 0.984 330 D HN 0.258 nan 8.370 nan 0.000 0.505 331 c N 0.005 118.603 118.600 -0.003 0.000 2.423 331 c HA 0.736 5.308 4.570 0.002 0.000 0.378 331 c C 0.052 174.225 174.090 0.139 0.000 1.244 331 c CA -0.639 55.623 56.329 -0.110 0.000 1.978 331 c CB 1.996 44.294 42.510 -0.355 0.000 2.252 331 c HN -0.094 nan 8.230 nan 0.000 0.526 332 V N 1.550 121.513 119.914 0.082 0.000 2.656 332 V HA 0.516 4.637 4.120 0.002 0.000 0.307 332 V C -0.480 175.599 176.094 -0.026 0.000 1.051 332 V CA -0.446 61.847 62.300 -0.012 0.000 0.893 332 V CB 1.717 33.366 31.823 -0.289 0.000 0.999 332 V HN 0.995 nan 8.190 nan 0.000 0.426 333 E N 4.298 124.388 120.200 -0.183 0.000 2.277 333 E HA 0.765 5.116 4.350 0.002 0.000 0.266 333 E C -1.171 175.101 176.600 -0.547 0.000 0.901 333 E CA -0.841 55.361 56.400 -0.330 0.000 0.782 333 E CB 3.166 32.651 29.700 -0.360 0.000 1.228 333 E HN 0.628 nan 8.360 nan 0.000 0.424 334 I N 2.727 123.005 120.570 -0.487 0.000 2.404 334 I HA 0.382 4.553 4.170 0.002 0.000 0.293 334 I C -1.242 174.717 176.117 -0.264 0.000 0.992 334 I CA -0.944 60.119 61.300 -0.395 0.000 1.149 334 I CB 0.560 38.376 38.000 -0.306 0.000 1.315 334 I HN 0.515 nan 8.210 nan 0.000 0.446 335 F N 3.599 123.561 119.950 0.020 0.000 2.368 335 F HA 0.248 4.777 4.527 0.003 0.000 0.308 335 F C 2.083 177.883 175.800 -0.000 0.000 1.198 335 F CA -0.454 57.548 58.000 0.004 0.000 1.130 335 F CB 0.473 39.489 39.000 0.027 0.000 1.300 335 F HN 0.577 nan 8.300 nan 0.000 0.537 336 T N -2.456 112.234 114.554 0.227 0.000 3.007 336 T HA -0.166 4.185 4.350 0.002 0.000 0.270 336 T C 1.033 175.792 174.700 0.099 0.000 1.107 336 T CA 1.192 63.355 62.100 0.105 0.000 1.118 336 T CB -0.652 68.251 68.868 0.058 0.000 0.889 336 T HN 0.557 nan 8.240 nan 0.000 0.506 337 N N 1.248 120.033 118.700 0.142 0.000 2.322 337 N HA 0.227 4.968 4.740 0.002 0.000 0.194 337 N C 1.532 177.119 175.510 0.128 0.000 1.126 337 N CA 0.506 53.621 53.050 0.109 0.000 0.845 337 N CB -0.432 38.109 38.487 0.090 0.000 0.976 337 N HN 0.579 nan 8.380 nan 0.000 0.475 338 G N -0.313 108.581 108.800 0.156 0.000 2.179 338 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 338 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 338 G C -0.055 174.969 174.900 0.207 0.000 0.977 338 G CA 0.331 45.525 45.100 0.155 0.000 0.641 338 G HN 0.378 nan 8.290 nan 0.000 0.533 339 K N -0.366 120.176 120.400 0.236 0.000 2.154 339 K HA 0.444 4.765 4.320 0.002 0.000 0.264 339 K C -0.018 176.745 176.600 0.271 0.000 1.008 339 K CA -0.424 55.992 56.287 0.214 0.000 0.937 339 K CB 0.631 33.297 32.500 0.276 0.000 1.002 339 K HN 0.207 nan 8.250 nan 0.000 0.469 340 W N 0.601 121.791 121.300 -0.184 0.000 2.516 340 W HA 0.355 5.017 4.660 0.003 0.000 0.343 340 W C 0.329 176.785 176.519 -0.106 0.000 1.094 340 W CA -0.764 56.363 57.345 -0.365 0.000 1.250 340 W CB 0.212 29.244 29.460 -0.713 0.000 1.308 340 W HN 0.530 nan 8.180 nan 0.000 0.588 341 N N 1.435 120.165 118.700 0.050 0.000 2.369 341 N HA 0.156 4.897 4.740 0.002 0.000 0.287 341 N C -1.490 174.153 175.510 0.221 0.000 1.067 341 N CA -0.493 52.682 53.050 0.209 0.000 0.888 341 N CB 1.268 39.806 38.487 0.085 0.000 1.616 341 N HN 0.327 nan 8.380 nan 0.000 0.482 342 D N 1.335 121.919 120.400 0.306 0.000 2.345 342 D HA 0.380 5.021 4.640 0.002 0.000 0.247 342 D C -0.152 176.252 176.300 0.175 0.000 1.108 342 D CA 0.006 54.154 54.000 0.246 0.000 0.894 342 D CB 1.371 42.326 40.800 0.259 0.000 1.203 342 D HN 0.549 nan 8.370 nan 0.000 0.430 343 R N 0.428 121.034 120.500 0.177 0.000 2.739 343 R HA 0.635 4.976 4.340 0.002 0.000 0.271 343 R C -1.463 174.939 176.300 0.169 0.000 1.010 343 R CA -0.734 55.464 56.100 0.163 0.000 0.897 343 R CB 1.553 31.945 30.300 0.153 0.000 1.236 343 R HN 0.532 nan 8.270 nan 0.000 0.466 344 A N 1.625 124.532 122.820 0.144 0.000 2.520 344 A HA 0.125 4.446 4.320 0.002 0.000 0.245 344 A C 0.917 178.609 177.584 0.181 0.000 1.072 344 A CA -0.047 52.062 52.037 0.120 0.000 0.761 344 A CB -0.377 18.684 19.000 0.102 0.000 1.004 344 A HN 0.952 nan 8.150 nan 0.000 0.499 345 c N 2.343 120.988 118.600 0.074 0.000 2.419 345 c HA -0.022 4.549 4.570 0.002 0.000 0.283 345 c C 2.577 176.773 174.090 0.175 0.000 1.373 345 c CA 0.933 57.277 56.329 0.024 0.000 1.781 345 c CB -1.410 41.013 42.510 -0.144 0.000 1.886 345 c HN 1.000 nan 8.230 nan 0.000 0.520 346 G N 0.196 109.090 108.800 0.156 0.000 2.534 346 G HA2 -0.040 3.921 3.960 0.002 0.000 0.217 346 G HA3 -0.040 3.921 3.960 0.002 0.000 0.217 346 G C 0.624 175.644 174.900 0.201 0.000 1.128 346 G CA 0.287 45.479 45.100 0.154 0.000 0.784 346 G HN 0.472 nan 8.290 nan 0.000 0.542 347 E N 0.622 120.980 120.200 0.263 0.000 2.390 347 E HA 0.219 4.571 4.350 0.002 0.000 0.261 347 E C -0.115 176.650 176.600 0.275 0.000 1.076 347 E CA 0.160 56.690 56.400 0.216 0.000 0.905 347 E CB 0.850 30.647 29.700 0.162 0.000 0.984 347 E HN 0.211 nan 8.360 nan 0.000 0.427 348 K N 2.637 123.114 120.400 0.129 0.000 2.213 348 K HA 0.384 4.705 4.320 0.002 0.000 0.270 348 K C 0.133 176.688 176.600 -0.075 0.000 1.002 348 K CA -0.643 55.713 56.287 0.116 0.000 0.868 348 K CB 1.244 33.804 32.500 0.099 0.000 1.093 348 K HN 0.103 nan 8.250 nan 0.000 0.454 349 R N 1.598 121.986 120.500 -0.186 0.000 2.867 349 R HA 0.345 4.686 4.340 0.002 0.000 0.268 349 R C -0.797 175.422 176.300 -0.134 0.000 1.014 349 R CA -1.381 54.492 56.100 -0.378 0.000 0.946 349 R CB 0.944 30.584 30.300 -1.099 0.000 1.208 349 R HN 0.438 nan 8.270 nan 0.000 0.477 350 L N 1.425 122.569 121.223 -0.131 0.000 2.540 350 L HA 0.026 4.367 4.340 0.002 0.000 0.276 350 L C -0.502 176.331 176.870 -0.062 0.000 1.212 350 L CA 0.424 55.215 54.840 -0.082 0.000 0.893 350 L CB 0.490 42.491 42.059 -0.097 0.000 1.138 350 L HN 0.260 nan 8.230 nan 0.000 0.491 351 V N 6.649 126.506 119.914 -0.094 0.000 2.408 351 V HA 0.303 4.424 4.120 0.002 0.000 0.267 351 V C -0.123 175.891 176.094 -0.133 0.000 1.047 351 V CA -0.356 61.887 62.300 -0.095 0.000 0.937 351 V CB 1.026 32.743 31.823 -0.177 0.000 0.999 351 V HN 0.533 nan 8.190 nan 0.000 0.472 352 V N 4.990 124.860 119.914 -0.074 0.000 2.482 352 V HA 0.401 4.522 4.120 0.002 0.000 0.295 352 V C -0.087 175.989 176.094 -0.030 0.000 1.026 352 V CA -0.511 61.755 62.300 -0.056 0.000 0.856 352 V CB 1.634 33.404 31.823 -0.089 0.000 1.001 352 V HN 0.944 nan 8.190 nan 0.000 0.424 353 c N 3.667 122.248 118.600 -0.032 0.000 2.349 353 c HA 0.792 5.364 4.570 0.002 0.000 0.361 353 c C 0.228 174.195 174.090 -0.205 0.000 1.189 353 c CA -0.732 55.479 56.329 -0.196 0.000 2.155 353 c CB 1.165 43.430 42.510 -0.408 0.000 2.336 353 c HN 1.007 nan 8.230 nan 0.000 0.540 354 E N 0.387 120.331 120.200 -0.426 0.000 2.238 354 E HA 0.775 5.126 4.350 0.002 0.000 0.267 354 E C -1.675 174.527 176.600 -0.665 0.000 0.887 354 E CA -0.334 55.844 56.400 -0.369 0.000 0.769 354 E CB 1.311 30.874 29.700 -0.229 0.000 1.187 354 E HN 0.520 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.890 119.950 -0.101 0.000 2.286 355 F HA 0.000 4.527 4.527 0.001 0.000 0.279 355 F CA 0.000 57.957 58.000 -0.071 0.000 1.383 355 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574