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 2os9_1_A 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 0.000 177.581 177.584 -0.006 0.000 1.274 205 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 205 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 206 S N -0.255 115.442 115.700 -0.006 0.000 2.404 206 S HA 0.155 4.627 4.470 0.004 0.000 0.223 206 S C 1.757 176.352 174.600 -0.008 0.000 1.040 206 S CA 1.384 59.581 58.200 -0.006 0.000 0.957 206 S CB -0.222 62.974 63.200 -0.006 0.000 0.826 206 S HN 0.550 nan 8.310 nan 0.000 0.491 207 L N 1.619 122.837 121.223 -0.008 0.000 2.131 207 L HA 0.335 4.678 4.340 0.004 0.000 0.206 207 L C 2.788 179.652 176.870 -0.010 0.000 1.087 207 L CA 1.271 56.106 54.840 -0.009 0.000 0.767 207 L CB -0.519 41.535 42.059 -0.008 0.000 0.917 207 L HN 0.270 nan 8.230 nan 0.000 0.441 208 R N -1.401 119.093 120.500 -0.010 0.000 2.092 208 R HA -0.127 4.215 4.340 0.004 0.000 0.231 208 R C 2.131 178.424 176.300 -0.012 0.000 1.119 208 R CA 1.054 57.148 56.100 -0.010 0.000 0.970 208 R CB 0.040 30.334 30.300 -0.009 0.000 0.864 208 R HN 0.347 nan 8.270 nan 0.000 0.440 209 Q N 0.246 120.040 119.800 -0.011 0.000 2.172 209 Q HA -0.128 4.215 4.340 0.004 0.000 0.200 209 Q C 1.899 177.890 176.000 -0.015 0.000 0.964 209 Q CA 1.261 57.057 55.803 -0.012 0.000 0.855 209 Q CB 0.035 28.767 28.738 -0.009 0.000 0.918 209 Q HN 0.494 nan 8.270 nan 0.000 0.444 210 Q N -0.301 119.491 119.800 -0.014 0.000 2.124 210 Q HA -0.101 4.242 4.340 0.004 0.000 0.202 210 Q C 2.160 178.148 176.000 -0.020 0.000 0.977 210 Q CA 1.268 57.062 55.803 -0.016 0.000 0.850 210 Q CB 0.118 28.848 28.738 -0.014 0.000 0.901 210 Q HN 0.157 nan 8.270 nan 0.000 0.429 211 V N 0.663 120.566 119.914 -0.019 0.000 2.295 211 V HA -0.259 3.864 4.120 0.004 0.000 0.246 211 V C 2.083 178.161 176.094 -0.028 0.000 1.049 211 V CA 2.017 64.304 62.300 -0.022 0.000 1.024 211 V CB -0.440 31.372 31.823 -0.019 0.000 0.648 211 V HN 0.322 nan 8.190 nan 0.000 0.447 212 E N 0.469 120.654 120.200 -0.026 0.000 2.058 212 E HA -0.194 4.159 4.350 0.004 0.000 0.194 212 E C 2.185 178.760 176.600 -0.042 0.000 0.997 212 E CA 1.732 58.113 56.400 -0.031 0.000 0.801 212 E CB -0.522 29.164 29.700 -0.024 0.000 0.746 212 E HN 0.527 nan 8.360 nan 0.000 0.450 213 A N 0.162 122.961 122.820 -0.036 0.000 1.902 213 A HA -0.136 4.186 4.320 0.004 0.000 0.217 213 A C 2.144 179.697 177.584 -0.052 0.000 1.181 213 A CA 1.411 53.423 52.037 -0.041 0.000 0.623 213 A CB -0.744 18.241 19.000 -0.025 0.000 0.818 213 A HN 0.357 nan 8.150 nan 0.000 0.443 214 L N -0.252 120.946 121.223 -0.042 0.000 2.083 214 L HA -0.149 4.194 4.340 0.004 0.000 0.209 214 L C 2.433 179.269 176.870 -0.056 0.000 1.083 214 L CA 2.415 57.230 54.840 -0.042 0.000 0.752 214 L CB -0.737 41.303 42.059 -0.032 0.000 0.899 214 L HN 0.609 nan 8.230 nan 0.000 0.433 215 Q N -1.441 118.323 119.800 -0.060 0.000 2.187 215 Q HA -0.075 4.268 4.340 0.004 0.000 0.199 215 Q C 2.025 177.959 176.000 -0.110 0.000 0.957 215 Q CA 1.093 56.856 55.803 -0.067 0.000 0.857 215 Q CB -0.226 28.482 28.738 -0.051 0.000 0.929 215 Q HN 0.578 nan 8.270 nan 0.000 0.453 216 G N 0.441 109.151 108.800 -0.150 0.000 2.418 216 G HA2 -0.286 3.677 3.960 0.004 0.000 0.217 216 G HA3 -0.286 3.677 3.960 0.004 0.000 0.217 216 G C 1.232 175.884 174.900 -0.413 0.000 1.158 216 G CA 0.629 45.549 45.100 -0.299 0.000 0.771 216 G HN 0.353 nan 8.290 nan 0.000 0.545 217 Q N -0.261 119.415 119.800 -0.206 0.000 2.050 217 Q HA -0.068 4.274 4.340 0.004 0.000 0.202 217 Q C 2.885 178.858 176.000 -0.046 0.000 0.980 217 Q CA 1.378 57.124 55.803 -0.095 0.000 0.840 217 Q CB -0.277 28.439 28.738 -0.037 0.000 0.898 217 Q HN 0.393 nan 8.270 nan 0.000 0.424 218 V N 1.202 121.082 119.914 -0.056 0.000 2.343 218 V HA -0.276 3.846 4.120 0.004 0.000 0.247 218 V C 2.113 178.202 176.094 -0.008 0.000 1.051 218 V CA 1.840 64.122 62.300 -0.030 0.000 1.036 218 V CB -0.485 31.315 31.823 -0.038 0.000 0.654 218 V HN 0.390 nan 8.190 nan 0.000 0.451 219 Q N -1.101 118.675 119.800 -0.039 0.000 2.167 219 Q HA -0.173 4.170 4.340 0.004 0.000 0.202 219 Q C 2.107 178.173 176.000 0.111 0.000 0.970 219 Q CA 1.561 57.368 55.803 0.006 0.000 0.855 219 Q CB -0.204 28.517 28.738 -0.027 0.000 0.911 219 Q HN 0.769 nan 8.270 nan 0.000 0.438 220 H N -0.231 118.854 119.070 0.025 0.000 2.389 220 H HA -0.100 4.459 4.556 0.004 0.000 0.299 220 H C 2.049 177.406 175.328 0.049 0.000 1.081 220 H CA 0.587 56.655 56.048 0.034 0.000 1.345 220 H CB 0.259 30.036 29.762 0.025 0.000 1.393 220 H HN 0.101 nan 8.280 nan 0.000 0.520 221 L N 1.227 122.547 121.223 0.161 0.000 2.046 221 L HA -0.192 4.151 4.340 0.004 0.000 0.208 221 L C 2.193 179.149 176.870 0.144 0.000 1.077 221 L CA 1.539 56.447 54.840 0.112 0.000 0.747 221 L CB -0.408 41.678 42.059 0.044 0.000 0.896 221 L HN 0.224 nan 8.230 nan 0.000 0.432 222 Q N -0.969 118.904 119.800 0.120 0.000 2.135 222 Q HA -0.220 4.122 4.340 0.004 0.000 0.204 222 Q C 2.206 178.320 176.000 0.190 0.000 0.981 222 Q CA 1.734 57.627 55.803 0.151 0.000 0.856 222 Q CB -0.323 28.473 28.738 0.096 0.000 0.902 222 Q HN 0.701 nan 8.270 nan 0.000 0.425 223 A N 0.776 123.690 122.820 0.158 0.000 1.872 223 A HA -0.041 4.281 4.320 0.004 0.000 0.214 223 A C 2.263 179.931 177.584 0.140 0.000 1.187 223 A CA 1.401 53.515 52.037 0.129 0.000 0.614 223 A CB -0.702 18.366 19.000 0.113 0.000 0.826 223 A HN 0.391 nan 8.150 nan 0.000 0.442 224 A N -1.138 121.785 122.820 0.171 0.000 1.902 224 A HA -0.036 4.286 4.320 0.004 0.000 0.217 224 A C 2.043 179.801 177.584 0.290 0.000 1.181 224 A CA 1.593 53.762 52.037 0.220 0.000 0.623 224 A CB -0.752 18.357 19.000 0.182 0.000 0.818 224 A HN 0.637 nan 8.150 nan 0.000 0.443 225 F N 0.899 120.913 119.950 0.107 0.000 2.126 225 F HA -0.160 4.370 4.527 0.005 0.000 0.299 225 F C 2.712 178.576 175.800 0.107 0.000 1.096 225 F CA 1.725 59.783 58.000 0.096 0.000 1.255 225 F CB -0.487 38.538 39.000 0.043 0.000 0.997 225 F HN 0.234 nan 8.300 nan 0.000 0.479 226 S N -0.459 115.266 115.700 0.042 0.000 2.368 226 S HA -0.290 4.183 4.470 0.004 0.000 0.225 226 S C 2.164 176.705 174.600 -0.100 0.000 1.030 226 S CA 1.649 59.810 58.200 -0.065 0.000 0.999 226 S CB -0.571 62.651 63.200 0.037 0.000 0.844 226 S HN 0.700 nan 8.310 nan 0.000 0.459 227 Q N -1.045 118.737 119.800 -0.030 0.000 2.020 227 Q HA -0.155 4.187 4.340 0.004 0.000 0.202 227 Q C 1.797 177.708 176.000 -0.149 0.000 0.982 227 Q CA 1.837 57.592 55.803 -0.080 0.000 0.838 227 Q CB -0.351 28.353 28.738 -0.056 0.000 0.899 227 Q HN 0.723 nan 8.270 nan 0.000 0.423 228 Y N 0.689 120.908 120.300 -0.135 0.000 2.274 228 Y HA -0.199 4.354 4.550 0.005 0.000 0.290 228 Y C 2.389 178.158 175.900 -0.219 0.000 1.145 228 Y CA 1.637 59.652 58.100 -0.142 0.000 1.203 228 Y CB -0.009 38.395 38.460 -0.093 0.000 0.984 228 Y HN 0.133 nan 8.280 nan 0.000 0.533 229 K N 0.595 120.841 120.400 -0.258 0.000 2.026 229 K HA -0.174 4.149 4.320 0.004 0.000 0.208 229 K C 1.938 178.453 176.600 -0.141 0.000 1.048 229 K CA 1.481 57.590 56.287 -0.298 0.000 0.929 229 K CB -0.017 32.189 32.500 -0.489 0.000 0.713 229 K HN 0.139 nan 8.250 nan 0.000 0.439 230 K N 0.009 120.336 120.400 -0.122 0.000 2.057 230 K HA -0.123 4.199 4.320 0.004 0.000 0.207 230 K C 1.987 178.567 176.600 -0.033 0.000 1.049 230 K CA 1.561 57.807 56.287 -0.069 0.000 0.931 230 K CB -0.147 32.304 32.500 -0.082 0.000 0.714 230 K HN -0.005 nan 8.250 nan 0.000 0.440 231 V N 1.614 121.481 119.914 -0.078 0.000 2.343 231 V HA -0.258 3.865 4.120 0.004 0.000 0.247 231 V C 2.371 178.486 176.094 0.035 0.000 1.051 231 V CA 2.166 64.443 62.300 -0.039 0.000 1.036 231 V CB -0.487 31.235 31.823 -0.169 0.000 0.654 231 V HN 0.382 nan 8.190 nan 0.000 0.451 232 E N 0.638 120.841 120.200 0.005 0.000 2.085 232 E HA -0.205 4.148 4.350 0.004 0.000 0.194 232 E C 1.900 178.513 176.600 0.022 0.000 0.994 232 E CA 1.613 58.022 56.400 0.014 0.000 0.801 232 E CB -0.391 29.301 29.700 -0.014 0.000 0.743 232 E HN 0.603 nan 8.360 nan 0.000 0.453 233 L N -0.309 120.935 121.223 0.034 0.000 2.492 233 L HA 0.107 4.449 4.340 0.004 0.000 0.223 233 L C 0.545 177.472 176.870 0.095 0.000 1.132 233 L CA -0.326 54.546 54.840 0.052 0.000 0.850 233 L CB -0.123 41.965 42.059 0.049 0.000 0.966 233 L HN 0.115 nan 8.230 nan 0.000 0.454 234 F N 3.185 123.121 119.950 -0.024 0.000 2.411 234 F HA 0.340 4.869 4.527 0.003 0.000 0.350 234 F C -1.649 174.142 175.800 -0.014 0.000 1.114 234 F CA -2.447 55.541 58.000 -0.020 0.000 1.135 234 F CB 0.901 39.882 39.000 -0.032 0.000 1.120 234 F HN -0.171 nan 8.300 nan 0.000 0.495 235 P HA 0.185 nan 4.420 nan 0.000 0.282 235 P C -0.445 176.707 177.300 -0.247 0.000 1.373 235 P CA 0.271 62.957 63.100 -0.691 0.000 1.001 235 P CB 0.432 31.578 31.700 -0.923 0.000 1.489 236 N N 0.137 118.743 118.700 -0.156 0.000 2.203 236 N HA 0.174 4.916 4.740 0.004 0.000 0.207 236 N C 0.780 176.286 175.510 -0.005 0.000 1.130 236 N CA 0.299 53.302 53.050 -0.078 0.000 0.861 236 N CB 1.277 39.717 38.487 -0.079 0.000 1.005 236 N HN 0.173 nan 8.380 nan 0.000 0.507 237 G N -0.244 108.570 108.800 0.023 0.000 2.569 237 G HA2 0.614 4.576 3.960 0.004 0.000 0.300 237 G HA3 0.614 4.576 3.960 0.004 0.000 0.300 237 G C -1.146 173.817 174.900 0.106 0.000 1.269 237 G CA -0.216 44.934 45.100 0.082 0.000 0.959 237 G HN -0.160 nan 8.290 nan 0.000 0.478 238 Q N 0.100 119.994 119.800 0.158 0.000 2.268 238 Q HA 0.409 4.752 4.340 0.004 0.000 0.266 238 Q C -0.617 175.465 176.000 0.137 0.000 1.006 238 Q CA -0.644 55.254 55.803 0.159 0.000 0.824 238 Q CB 2.016 30.880 28.738 0.210 0.000 1.306 238 Q HN 0.815 nan 8.270 nan 0.000 0.424 239 S N 0.006 115.751 115.700 0.075 0.000 2.578 239 S HA 0.776 5.248 4.470 0.004 0.000 0.283 239 S C -0.190 174.425 174.600 0.025 0.000 1.195 239 S CA -0.714 57.499 58.200 0.022 0.000 1.050 239 S CB 1.946 65.151 63.200 0.010 0.000 1.012 239 S HN 0.392 nan 8.310 nan 0.000 0.511 240 V N 2.946 122.845 119.914 -0.025 0.000 2.653 240 V HA 0.623 4.745 4.120 0.004 0.000 0.298 240 V C 0.685 176.752 176.094 -0.044 0.000 1.097 240 V CA 0.704 62.998 62.300 -0.009 0.000 0.908 240 V CB 0.651 32.500 31.823 0.044 0.000 1.024 240 V HN 1.834 nan 8.190 nan 0.000 0.435 241 G N 6.075 114.862 108.800 -0.023 0.000 2.651 241 G HA2 -0.312 3.651 3.960 0.004 0.000 0.315 241 G HA3 -0.312 3.651 3.960 0.004 0.000 0.315 241 G C 0.493 175.375 174.900 -0.030 0.000 1.258 241 G CA 0.972 46.056 45.100 -0.026 0.000 1.002 241 G HN 0.925 nan 8.290 nan 0.000 0.551 242 E N 0.911 121.086 120.200 -0.041 0.000 2.474 242 E HA 0.166 4.519 4.350 0.004 0.000 0.195 242 E C 1.000 177.564 176.600 -0.060 0.000 1.039 242 E CA 0.100 56.480 56.400 -0.033 0.000 0.881 242 E CB 0.340 30.025 29.700 -0.025 0.000 0.970 242 E HN 0.414 nan 8.360 nan 0.000 0.486 243 K N 1.470 121.800 120.400 -0.117 0.000 2.110 243 K HA 0.414 4.737 4.320 0.004 0.000 0.263 243 K C -0.876 175.581 176.600 -0.238 0.000 0.975 243 K CA -0.349 55.810 56.287 -0.214 0.000 0.895 243 K CB 0.895 33.185 32.500 -0.349 0.000 1.060 243 K HN -0.101 nan 8.250 nan 0.000 0.448 244 I N 4.281 124.720 120.570 -0.218 0.000 2.447 244 I HA 0.277 4.450 4.170 0.004 0.000 0.287 244 I C -1.054 174.982 176.117 -0.134 0.000 1.023 244 I CA -0.861 60.370 61.300 -0.114 0.000 1.083 244 I CB 1.213 39.241 38.000 0.047 0.000 1.245 244 I HN 0.486 nan 8.210 nan 0.000 0.434 245 F N 5.301 125.304 119.950 0.090 0.000 2.394 245 F HA 0.541 5.070 4.527 0.003 0.000 0.340 245 F C 0.309 176.172 175.800 0.106 0.000 1.105 245 F CA -0.567 57.475 58.000 0.070 0.000 1.124 245 F CB 1.177 40.189 39.000 0.020 0.000 1.145 245 F HN 0.273 nan 8.300 nan 0.000 0.505 246 K N 1.161 121.765 120.400 0.340 0.000 2.513 246 K HA 0.358 4.681 4.320 0.004 0.000 0.251 246 K C -0.887 175.794 176.600 0.134 0.000 0.939 246 K CA -0.513 55.909 56.287 0.225 0.000 0.793 246 K CB 1.902 34.549 32.500 0.245 0.000 1.241 246 K HN 0.679 nan 8.250 nan 0.000 0.431 247 T N 1.884 116.459 114.554 0.035 0.000 2.882 247 T HA 0.412 4.764 4.350 0.004 0.000 0.287 247 T C 0.997 175.623 174.700 -0.123 0.000 0.992 247 T CA 0.054 62.118 62.100 -0.060 0.000 1.076 247 T CB 1.252 70.068 68.868 -0.087 0.000 0.961 247 T HN 0.664 nan 8.240 nan 0.000 0.490 248 A N 2.640 125.293 122.820 -0.278 0.000 2.067 248 A HA 0.411 4.733 4.320 0.004 0.000 0.217 248 A C 1.872 179.155 177.584 -0.501 0.000 1.156 248 A CA 1.054 52.797 52.037 -0.489 0.000 0.683 248 A CB -0.898 17.509 19.000 -0.989 0.000 0.808 248 A HN 1.836 nan 8.150 nan 0.000 0.455 249 G N -2.069 106.510 108.800 -0.369 0.000 2.176 249 G HA2 -0.233 3.729 3.960 0.004 0.000 0.253 249 G HA3 -0.233 3.729 3.960 0.004 0.000 0.253 249 G C 0.064 174.939 174.900 -0.042 0.000 0.979 249 G CA 0.512 45.520 45.100 -0.154 0.000 0.641 249 G HN 1.326 nan 8.290 nan 0.000 0.530 250 F N -0.908 119.048 119.950 0.009 0.000 2.640 250 F HA 0.860 5.390 4.527 0.005 0.000 0.324 250 F C 0.084 175.893 175.800 0.016 0.000 1.077 250 F CA -1.681 56.325 58.000 0.010 0.000 0.965 250 F CB 1.054 40.063 39.000 0.014 0.000 1.351 250 F HN 0.570 nan 8.300 nan 0.000 0.487 251 V N -0.223 119.894 119.914 0.338 0.000 2.617 251 V HA 0.829 4.952 4.120 0.004 0.000 0.298 251 V C -0.780 175.495 176.094 0.302 0.000 1.048 251 V CA -0.699 61.735 62.300 0.223 0.000 0.964 251 V CB 1.472 33.361 31.823 0.111 0.000 1.004 251 V HN 0.850 nan 8.190 nan 0.000 0.466 252 K N 2.783 123.343 120.400 0.266 0.000 2.556 252 K HA 0.589 4.912 4.320 0.004 0.000 0.274 252 K C -3.100 173.688 176.600 0.313 0.000 0.966 252 K CA -1.854 54.586 56.287 0.255 0.000 0.865 252 K CB 2.398 35.058 32.500 0.266 0.000 1.444 252 K HN 0.440 nan 8.250 nan 0.000 0.433 253 P HA 0.109 nan 4.420 nan 0.000 0.271 253 P C 0.647 178.066 177.300 0.200 0.000 1.233 253 P CA -0.309 62.974 63.100 0.306 0.000 0.789 253 P CB 0.335 32.140 31.700 0.175 0.000 0.951 254 F N 1.471 121.292 119.950 -0.215 0.000 2.065 254 F HA -0.266 4.264 4.527 0.004 0.000 0.298 254 F C 2.020 177.679 175.800 -0.236 0.000 1.112 254 F CA 2.368 60.013 58.000 -0.591 0.000 1.212 254 F CB -1.078 37.342 39.000 -0.968 0.000 0.975 254 F HN 0.194 nan 8.300 nan 0.000 0.476 255 T N 0.040 114.561 114.554 -0.055 0.000 2.720 255 T HA -0.216 4.136 4.350 0.004 0.000 0.268 255 T C 1.610 176.215 174.700 -0.159 0.000 1.037 255 T CA 1.885 63.914 62.100 -0.119 0.000 1.144 255 T CB -0.327 68.557 68.868 0.026 0.000 0.864 255 T HN 0.291 nan 8.240 nan 0.000 0.444 256 E N 1.086 121.246 120.200 -0.067 0.000 2.077 256 E HA 0.019 4.372 4.350 0.004 0.000 0.193 256 E C 2.421 178.996 176.600 -0.041 0.000 0.989 256 E CA 1.110 57.496 56.400 -0.022 0.000 0.800 256 E CB -0.420 29.305 29.700 0.041 0.000 0.746 256 E HN 0.477 nan 8.360 nan 0.000 0.452 257 A N 0.795 123.573 122.820 -0.070 0.000 1.877 257 A HA -0.312 4.011 4.320 0.004 0.000 0.216 257 A C 2.196 179.657 177.584 -0.205 0.000 1.186 257 A CA 1.896 53.888 52.037 -0.075 0.000 0.620 257 A CB -0.690 18.306 19.000 -0.007 0.000 0.822 257 A HN 0.300 nan 8.150 nan 0.000 0.443 258 Q N -0.971 118.563 119.800 -0.444 0.000 2.061 258 Q HA -0.216 4.127 4.340 0.004 0.000 0.204 258 Q C 1.996 177.860 176.000 -0.226 0.000 0.984 258 Q CA 1.887 57.419 55.803 -0.453 0.000 0.846 258 Q CB -0.268 28.010 28.738 -0.765 0.000 0.902 258 Q HN 0.516 nan 8.270 nan 0.000 0.421 259 L N 0.546 121.668 121.223 -0.168 0.000 2.046 259 L HA -0.159 4.184 4.340 0.004 0.000 0.208 259 L C 2.097 178.945 176.870 -0.037 0.000 1.077 259 L CA 1.507 56.299 54.840 -0.080 0.000 0.747 259 L CB -0.449 41.579 42.059 -0.051 0.000 0.896 259 L HN 0.319 nan 8.230 nan 0.000 0.432 260 L N -1.693 119.519 121.223 -0.018 0.000 2.012 260 L HA -0.312 4.031 4.340 0.004 0.000 0.210 260 L C 2.589 179.472 176.870 0.022 0.000 1.073 260 L CA 1.641 56.501 54.840 0.034 0.000 0.748 260 L CB -0.756 41.352 42.059 0.082 0.000 0.891 260 L HN 0.388 nan 8.230 nan 0.000 0.431 261 c N -0.689 117.889 118.600 -0.037 0.000 2.446 261 c HA -0.150 4.422 4.570 0.004 0.000 0.277 261 c C 3.086 177.143 174.090 -0.055 0.000 1.275 261 c CA 1.382 57.667 56.329 -0.074 0.000 1.727 261 c CB -1.145 41.268 42.510 -0.162 0.000 2.010 261 c HN 0.679 nan 8.230 nan 0.000 0.486 262 T N -0.617 113.903 114.554 -0.057 0.000 2.777 262 T HA -0.216 4.137 4.350 0.004 0.000 0.266 262 T C 1.626 176.332 174.700 0.010 0.000 1.040 262 T CA 1.392 63.472 62.100 -0.033 0.000 1.141 262 T CB -0.536 68.306 68.868 -0.042 0.000 0.868 262 T HN 0.638 nan 8.240 nan 0.000 0.444 263 Q N 1.043 120.854 119.800 0.018 0.000 2.226 263 Q HA 0.121 4.464 4.340 0.004 0.000 0.204 263 Q C 2.448 178.491 176.000 0.071 0.000 0.975 263 Q CA 1.257 57.082 55.803 0.038 0.000 0.866 263 Q CB -0.345 28.413 28.738 0.034 0.000 0.915 263 Q HN 0.754 nan 8.270 nan 0.000 0.440 264 A N -0.138 122.748 122.820 0.110 0.000 2.238 264 A HA 0.288 4.611 4.320 0.004 0.000 0.208 264 A C 1.412 179.159 177.584 0.271 0.000 1.177 264 A CA 0.726 52.881 52.037 0.197 0.000 0.804 264 A CB -0.248 18.935 19.000 0.306 0.000 0.823 264 A HN 0.444 nan 8.150 nan 0.000 0.482 265 G N -2.442 106.461 108.800 0.171 0.000 2.143 265 G HA2 -0.006 3.957 3.960 0.004 0.000 0.249 265 G HA3 -0.006 3.957 3.960 0.004 0.000 0.249 265 G C 0.691 175.692 174.900 0.169 0.000 0.981 265 G CA 0.482 45.678 45.100 0.161 0.000 0.665 265 G HN 1.416 nan 8.290 nan 0.000 0.528 266 G N -0.992 107.828 108.800 0.035 0.000 3.252 266 G HA2 0.880 4.843 3.960 0.004 0.000 0.181 266 G HA3 0.880 4.843 3.960 0.004 0.000 0.181 266 G C -0.340 174.421 174.900 -0.231 0.000 1.187 266 G CA 0.435 45.373 45.100 -0.269 0.000 0.886 266 G HN 1.273 nan 8.290 nan 0.000 0.615 267 Q N -1.451 118.158 119.800 -0.318 0.000 2.590 267 Q HA 0.586 4.929 4.340 0.004 0.000 0.295 267 Q C -1.201 174.687 176.000 -0.187 0.000 0.973 267 Q CA -0.938 54.752 55.803 -0.189 0.000 0.768 267 Q CB 1.460 30.135 28.738 -0.104 0.000 1.479 267 Q HN 0.398 nan 8.270 nan 0.000 0.419 268 L N 1.472 122.626 121.223 -0.115 0.000 2.483 268 L HA 0.301 4.643 4.340 0.004 0.000 0.275 268 L C 0.449 177.321 176.870 0.003 0.000 1.220 268 L CA -0.001 54.798 54.840 -0.068 0.000 0.833 268 L CB 0.460 42.488 42.059 -0.051 0.000 1.102 268 L HN 0.888 nan 8.230 nan 0.000 0.490 269 A N 2.391 125.235 122.820 0.041 0.000 2.567 269 A HA 0.188 4.511 4.320 0.004 0.000 0.240 269 A C 0.267 177.925 177.584 0.123 0.000 1.053 269 A CA 0.219 52.350 52.037 0.156 0.000 0.755 269 A CB -0.096 18.887 19.000 -0.029 0.000 0.978 269 A HN 0.647 nan 8.150 nan 0.000 0.507 270 S N 4.801 120.644 115.700 0.239 0.000 2.204 270 S HA 0.349 4.821 4.470 0.004 0.000 0.147 270 S C -2.864 171.893 174.600 0.262 0.000 1.711 270 S CA -0.800 57.527 58.200 0.211 0.000 1.274 270 S CB 0.776 64.075 63.200 0.164 0.000 1.257 270 S HN 0.683 nan 8.310 nan 0.000 0.404 271 P HA 0.230 nan 4.420 nan 0.000 0.267 271 P C -0.086 177.388 177.300 0.289 0.000 1.209 271 P CA -0.144 63.131 63.100 0.292 0.000 0.763 271 P CB 0.665 32.530 31.700 0.275 0.000 0.816 272 R N 1.147 121.706 120.500 0.099 0.000 2.472 272 R HA 0.222 4.565 4.340 0.004 0.000 0.279 272 R C 0.433 176.669 176.300 -0.107 0.000 0.953 272 R CA 0.047 56.206 56.100 0.098 0.000 1.088 272 R CB 0.415 30.729 30.300 0.022 0.000 1.197 272 R HN 0.654 nan 8.270 nan 0.000 0.536 273 S N -2.557 112.832 115.700 -0.518 0.000 2.587 273 S HA 0.436 4.909 4.470 0.004 0.000 0.269 273 S C 0.440 174.457 174.600 -0.971 0.000 1.154 273 S CA -0.430 57.364 58.200 -0.677 0.000 0.824 273 S CB 1.360 64.422 63.200 -0.230 0.000 1.118 273 S HN -0.040 nan 8.310 nan 0.000 0.462 274 A N 1.191 123.672 122.820 -0.565 0.000 1.940 274 A HA 0.260 4.583 4.320 0.004 0.000 0.219 274 A C 2.303 179.811 177.584 -0.127 0.000 1.176 274 A CA 2.211 54.114 52.037 -0.223 0.000 0.631 274 A CB -1.611 17.397 19.000 0.013 0.000 0.814 274 A HN 1.644 nan 8.150 nan 0.000 0.446 275 A N -0.229 122.529 122.820 -0.103 0.000 1.877 275 A HA -0.168 4.155 4.320 0.004 0.000 0.216 275 A C 1.944 179.529 177.584 0.001 0.000 1.186 275 A CA 1.579 53.596 52.037 -0.033 0.000 0.620 275 A CB -0.546 18.440 19.000 -0.023 0.000 0.822 275 A HN 0.620 nan 8.150 nan 0.000 0.443 276 E N -0.570 119.618 120.200 -0.020 0.000 2.077 276 E HA -0.234 4.119 4.350 0.004 0.000 0.193 276 E C 1.971 178.652 176.600 0.136 0.000 0.989 276 E CA 1.334 57.809 56.400 0.125 0.000 0.800 276 E CB -0.260 29.504 29.700 0.107 0.000 0.746 276 E HN 0.679 nan 8.360 nan 0.000 0.452 277 N N 0.507 119.203 118.700 -0.006 0.000 2.120 277 N HA -0.150 4.593 4.740 0.004 0.000 0.188 277 N C 1.646 177.180 175.510 0.041 0.000 1.024 277 N CA 1.421 54.507 53.050 0.060 0.000 0.852 277 N CB -0.054 38.524 38.487 0.153 0.000 1.003 277 N HN 0.145 nan 8.380 nan 0.000 0.424 278 A N 0.133 122.975 122.820 0.036 0.000 1.930 278 A HA 0.070 4.393 4.320 0.004 0.000 0.217 278 A C 2.284 179.890 177.584 0.037 0.000 1.175 278 A CA 1.684 53.743 52.037 0.037 0.000 0.627 278 A CB -1.078 17.942 19.000 0.034 0.000 0.815 278 A HN 0.408 nan 8.150 nan 0.000 0.443 279 A N -0.299 122.565 122.820 0.074 0.000 1.877 279 A HA -0.048 4.275 4.320 0.004 0.000 0.216 279 A C 2.131 179.730 177.584 0.025 0.000 1.186 279 A CA 1.765 53.875 52.037 0.121 0.000 0.620 279 A CB -0.689 18.474 19.000 0.271 0.000 0.822 279 A HN 0.727 nan 8.150 nan 0.000 0.443 280 L N -0.042 121.068 121.223 -0.188 0.000 2.046 280 L HA -0.206 4.137 4.340 0.004 0.000 0.208 280 L C 2.499 179.235 176.870 -0.223 0.000 1.077 280 L CA 2.686 57.216 54.840 -0.516 0.000 0.747 280 L CB -0.834 40.715 42.059 -0.849 0.000 0.896 280 L HN 0.621 nan 8.230 nan 0.000 0.432 281 Q N -0.992 118.746 119.800 -0.104 0.000 2.135 281 Q HA -0.276 4.067 4.340 0.004 0.000 0.204 281 Q C 2.124 178.111 176.000 -0.022 0.000 0.981 281 Q CA 1.953 57.735 55.803 -0.035 0.000 0.856 281 Q CB -0.116 28.632 28.738 0.016 0.000 0.902 281 Q HN 0.698 nan 8.270 nan 0.000 0.425 282 Q N 0.049 119.842 119.800 -0.012 0.000 2.077 282 Q HA -0.208 4.135 4.340 0.004 0.000 0.206 282 Q C 2.240 178.235 176.000 -0.008 0.000 0.989 282 Q CA 1.686 57.492 55.803 0.005 0.000 0.853 282 Q CB -0.184 28.570 28.738 0.027 0.000 0.907 282 Q HN 0.450 nan 8.270 nan 0.000 0.418 283 L N -0.169 121.035 121.223 -0.031 0.000 2.056 283 L HA -0.158 4.184 4.340 0.004 0.000 0.207 283 L C 2.397 179.237 176.870 -0.049 0.000 1.078 283 L CA 0.607 55.422 54.840 -0.040 0.000 0.749 283 L CB -0.421 41.604 42.059 -0.057 0.000 0.901 283 L HN 0.090 nan 8.230 nan 0.000 0.433 284 V N -0.650 119.228 119.914 -0.061 0.000 2.295 284 V HA -0.256 3.867 4.120 0.004 0.000 0.246 284 V C 2.425 178.509 176.094 -0.017 0.000 1.049 284 V CA 1.561 63.834 62.300 -0.045 0.000 1.024 284 V CB -0.287 31.510 31.823 -0.043 0.000 0.648 284 V HN 0.187 nan 8.190 nan 0.000 0.447 285 V N 0.223 120.133 119.914 -0.007 0.000 2.295 285 V HA -0.249 3.873 4.120 0.004 0.000 0.246 285 V C 2.718 178.811 176.094 -0.001 0.000 1.049 285 V CA 2.044 64.346 62.300 0.004 0.000 1.024 285 V CB -1.120 30.709 31.823 0.011 0.000 0.648 285 V HN 0.560 nan 8.190 nan 0.000 0.447 286 A N -0.306 122.510 122.820 -0.006 0.000 1.908 286 A HA -0.239 4.084 4.320 0.004 0.000 0.218 286 A C 2.161 179.734 177.584 -0.019 0.000 1.181 286 A CA 2.100 54.131 52.037 -0.010 0.000 0.627 286 A CB -0.414 18.578 19.000 -0.014 0.000 0.818 286 A HN 0.471 nan 8.150 nan 0.000 0.445 287 K N -1.199 119.186 120.400 -0.025 0.000 2.365 287 K HA 0.037 4.359 4.320 0.004 0.000 0.197 287 K C 0.613 177.204 176.600 -0.014 0.000 1.042 287 K CA 0.569 56.841 56.287 -0.025 0.000 0.987 287 K CB -0.164 32.314 32.500 -0.037 0.000 0.779 287 K HN 0.519 nan 8.250 nan 0.000 0.484 288 N N 1.670 120.365 118.700 -0.009 0.000 2.727 288 N HA -0.181 4.562 4.740 0.004 0.000 0.249 288 N C -1.600 173.909 175.510 -0.001 0.000 1.048 288 N CA 0.645 53.694 53.050 -0.002 0.000 0.714 288 N CB -0.631 37.855 38.487 -0.002 0.000 0.959 288 N HN 0.126 nan 8.380 nan 0.000 0.544 289 E N -0.586 119.610 120.200 -0.007 0.000 2.274 289 E HA 0.496 4.848 4.350 0.004 0.000 0.269 289 E C -0.350 176.238 176.600 -0.021 0.000 0.891 289 E CA -0.382 56.011 56.400 -0.012 0.000 0.784 289 E CB 1.296 30.983 29.700 -0.021 0.000 1.225 289 E HN 0.386 nan 8.360 nan 0.000 0.412 290 A N 2.152 124.971 122.820 -0.001 0.000 2.520 290 A HA 0.514 4.836 4.320 0.004 0.000 0.235 290 A C 0.048 177.550 177.584 -0.137 0.000 1.065 290 A CA 0.449 52.472 52.037 -0.024 0.000 0.764 290 A CB 0.317 19.349 19.000 0.053 0.000 1.002 290 A HN 0.562 nan 8.150 nan 0.000 0.502 291 A N 1.291 124.004 122.820 -0.179 0.000 2.365 291 A HA 0.711 5.033 4.320 0.004 0.000 0.318 291 A C -0.597 176.857 177.584 -0.216 0.000 1.091 291 A CA -0.599 51.324 52.037 -0.191 0.000 0.763 291 A CB 0.431 19.344 19.000 -0.146 0.000 1.248 291 A HN 0.635 nan 8.150 nan 0.000 0.442 292 F N 1.238 121.148 119.950 -0.067 0.000 2.518 292 F HA 0.330 4.860 4.527 0.005 0.000 0.359 292 F C 0.761 176.497 175.800 -0.108 0.000 1.118 292 F CA 0.311 58.285 58.000 -0.043 0.000 1.287 292 F CB 0.389 39.454 39.000 0.109 0.000 1.132 292 F HN 0.374 nan 8.300 nan 0.000 0.587 293 L N 1.579 122.849 121.223 0.078 0.000 2.440 293 L HA 0.307 4.650 4.340 0.004 0.000 0.262 293 L C 1.334 178.274 176.870 0.117 0.000 1.072 293 L CA -0.403 54.401 54.840 -0.061 0.000 0.798 293 L CB 0.955 42.775 42.059 -0.399 0.000 1.307 293 L HN 0.689 nan 8.230 nan 0.000 0.475 294 S N -0.945 114.813 115.700 0.096 0.000 2.496 294 S HA 0.099 4.571 4.470 0.004 0.000 0.224 294 S C 0.525 175.276 174.600 0.252 0.000 0.996 294 S CA 0.013 58.336 58.200 0.206 0.000 0.927 294 S CB -0.119 63.174 63.200 0.156 0.000 0.774 294 S HN 0.417 nan 8.310 nan 0.000 0.524 295 M N 2.743 122.408 119.600 0.108 0.000 2.249 295 M HA 0.493 4.975 4.480 0.004 0.000 0.351 295 M C 0.213 176.586 176.300 0.121 0.000 1.180 295 M CA 0.130 55.477 55.300 0.079 0.000 1.127 295 M CB 1.674 34.250 32.600 -0.040 0.000 1.546 295 M HN 0.337 nan 8.290 nan 0.000 0.461 296 T N -2.648 111.965 114.554 0.097 0.000 2.883 296 T HA 0.609 4.962 4.350 0.004 0.000 0.296 296 T C -0.727 173.799 174.700 -0.289 0.000 1.117 296 T CA -0.935 61.143 62.100 -0.036 0.000 1.006 296 T CB 1.532 70.255 68.868 -0.241 0.000 1.191 296 T HN 0.744 nan 8.240 nan 0.000 0.508 297 D N 0.291 120.263 120.400 -0.714 0.000 2.772 297 D HA 0.232 4.874 4.640 0.004 0.000 0.272 297 D C 0.976 177.027 176.300 -0.415 0.000 1.314 297 D CA -0.506 53.022 54.000 -0.787 0.000 0.835 297 D CB 0.018 39.951 40.800 -1.446 0.000 1.080 297 D HN 0.358 nan 8.370 nan 0.000 0.482 298 S N 0.517 116.050 115.700 -0.279 0.000 2.382 298 S HA -0.168 4.304 4.470 0.004 0.000 0.228 298 S C 1.678 176.196 174.600 -0.137 0.000 1.027 298 S CA 1.052 59.143 58.200 -0.182 0.000 0.991 298 S CB 0.100 63.215 63.200 -0.141 0.000 0.823 298 S HN 0.435 nan 8.310 nan 0.000 0.469 299 K N 0.614 120.937 120.400 -0.127 0.000 2.031 299 K HA -0.006 4.317 4.320 0.004 0.000 0.205 299 K C -0.313 176.232 176.600 -0.093 0.000 1.049 299 K CA 1.040 57.275 56.287 -0.088 0.000 0.939 299 K CB 0.170 32.632 32.500 -0.063 0.000 0.717 299 K HN 0.179 nan 8.250 nan 0.000 0.438 300 T N 1.566 116.046 114.554 -0.123 0.000 2.930 300 T HA 0.092 4.445 4.350 0.004 0.000 0.313 300 T C -1.499 173.101 174.700 -0.165 0.000 1.019 300 T CA -0.659 61.373 62.100 -0.113 0.000 1.004 300 T CB 1.526 70.346 68.868 -0.081 0.000 0.987 300 T HN 0.121 nan 8.240 nan 0.000 0.456 301 E N 1.941 122.051 120.200 -0.150 0.000 2.652 301 E HA 0.281 4.634 4.350 0.004 0.000 0.255 301 E C 1.418 177.921 176.600 -0.161 0.000 0.952 301 E CA 1.751 58.047 56.400 -0.173 0.000 0.947 301 E CB -0.323 29.309 29.700 -0.113 0.000 0.912 301 E HN 0.924 nan 8.360 nan 0.000 0.489 302 G N 4.245 112.916 108.800 -0.216 0.000 2.217 302 G HA2 -0.327 3.635 3.960 0.004 0.000 0.246 302 G HA3 -0.327 3.635 3.960 0.004 0.000 0.246 302 G C 0.268 175.132 174.900 -0.060 0.000 0.990 302 G CA 0.419 45.459 45.100 -0.100 0.000 0.627 302 G HN 0.577 nan 8.290 nan 0.000 0.522 303 K N 0.623 120.921 120.400 -0.171 0.000 2.414 303 K HA 0.591 4.914 4.320 0.004 0.000 0.251 303 K C -0.644 175.867 176.600 -0.149 0.000 1.037 303 K CA -0.874 55.374 56.287 -0.064 0.000 0.980 303 K CB 0.028 32.497 32.500 -0.051 0.000 1.280 303 K HN -0.002 nan 8.250 nan 0.000 0.451 304 F N 2.035 122.009 119.950 0.041 0.000 2.443 304 F HA 0.155 4.685 4.527 0.006 0.000 0.353 304 F C 1.152 176.914 175.800 -0.064 0.000 1.101 304 F CA 0.299 58.316 58.000 0.028 0.000 1.226 304 F CB 1.365 40.463 39.000 0.162 0.000 1.140 304 F HN 0.406 nan 8.300 nan 0.000 0.557 305 T N 0.064 114.627 114.554 0.015 0.000 2.906 305 T HA 0.567 4.919 4.350 0.004 0.000 0.295 305 T C -0.823 173.812 174.700 -0.109 0.000 1.075 305 T CA -0.914 61.139 62.100 -0.078 0.000 1.005 305 T CB 0.955 69.820 68.868 -0.004 0.000 1.136 305 T HN 0.245 nan 8.240 nan 0.000 0.498 306 Y N 1.318 121.686 120.300 0.113 0.000 2.330 306 Y HA 0.305 4.857 4.550 0.003 0.000 0.341 306 Y C -1.252 174.691 175.900 0.073 0.000 1.278 306 Y CA -1.769 56.386 58.100 0.091 0.000 1.453 306 Y CB -0.259 38.248 38.460 0.078 0.000 1.342 306 Y HN 0.448 nan 8.280 nan 0.000 0.590 307 P HA -0.197 nan 4.420 nan 0.000 0.217 307 P C 1.282 178.650 177.300 0.113 0.000 1.148 307 P CA 2.497 65.682 63.100 0.142 0.000 0.834 307 P CB -0.135 31.629 31.700 0.107 0.000 0.783 308 T N -5.607 109.025 114.554 0.130 0.000 3.072 308 T HA 0.179 4.532 4.350 0.004 0.000 0.266 308 T C 1.640 176.399 174.700 0.098 0.000 1.127 308 T CA 0.875 63.032 62.100 0.095 0.000 1.107 308 T CB -0.861 68.054 68.868 0.078 0.000 0.910 308 T HN 0.262 nan 8.240 nan 0.000 0.513 309 G N 1.121 109.994 108.800 0.122 0.000 2.194 309 G HA2 -0.257 3.706 3.960 0.004 0.000 0.236 309 G HA3 -0.257 3.706 3.960 0.004 0.000 0.236 309 G C -0.132 174.836 174.900 0.112 0.000 0.987 309 G CA 0.129 45.283 45.100 0.091 0.000 0.635 309 G HN 0.886 nan 8.290 nan 0.000 0.520 310 E N 1.488 121.797 120.200 0.181 0.000 2.384 310 E HA 0.449 4.802 4.350 0.004 0.000 0.266 310 E C 0.515 177.251 176.600 0.227 0.000 1.012 310 E CA 0.145 56.677 56.400 0.221 0.000 0.901 310 E CB 0.301 30.164 29.700 0.272 0.000 0.967 310 E HN 0.240 nan 8.360 nan 0.000 0.435 311 S N 3.524 119.318 115.700 0.156 0.000 2.579 311 S HA 0.117 4.590 4.470 0.004 0.000 0.275 311 S C 0.370 175.049 174.600 0.132 0.000 1.345 311 S CA -0.621 57.639 58.200 0.100 0.000 1.031 311 S CB 0.382 63.641 63.200 0.099 0.000 0.892 311 S HN 0.428 nan 8.310 nan 0.000 0.529 312 L N 2.340 123.571 121.223 0.013 0.000 2.525 312 L HA 0.021 4.363 4.340 0.004 0.000 0.278 312 L C 1.444 178.465 176.870 0.252 0.000 1.218 312 L CA -0.251 54.620 54.840 0.050 0.000 0.878 312 L CB 0.010 42.111 42.059 0.070 0.000 1.127 312 L HN 0.676 nan 8.230 nan 0.000 0.492 313 V N 0.754 120.913 119.914 0.408 0.000 3.644 313 V HA 0.166 4.288 4.120 0.004 0.000 0.267 313 V C -0.078 176.192 176.094 0.294 0.000 1.277 313 V CA 0.075 62.553 62.300 0.298 0.000 1.096 313 V CB -0.380 31.599 31.823 0.260 0.000 0.828 313 V HN 0.691 nan 8.190 nan 0.000 0.446 314 Y N 1.007 121.409 120.300 0.169 0.000 2.513 314 Y HA 0.706 5.257 4.550 0.002 0.000 0.340 314 Y C -0.659 175.197 175.900 -0.073 0.000 1.055 314 Y CA -0.142 57.987 58.100 0.050 0.000 1.020 314 Y CB 2.022 40.533 38.460 0.085 0.000 1.301 314 Y HN 0.236 nan 8.280 nan 0.000 0.453 315 S N 3.197 118.199 115.700 -1.162 0.000 2.588 315 S HA 0.508 4.980 4.470 0.004 0.000 0.275 315 S C -1.490 171.840 174.600 -2.116 0.000 1.130 315 S CA -0.905 56.276 58.200 -1.699 0.000 0.855 315 S CB 1.915 64.534 63.200 -0.969 0.000 1.116 315 S HN 0.680 nan 8.310 nan 0.000 0.472 316 N N 0.301 117.425 118.700 -2.627 0.000 2.622 316 N HA 0.321 5.063 4.740 0.004 0.000 0.304 316 N C -1.770 173.111 175.510 -1.048 0.000 1.844 316 N CA -0.538 51.561 53.050 -1.586 0.000 0.886 316 N CB 0.112 37.862 38.487 -1.228 0.000 1.366 316 N HN 0.722 nan 8.380 nan 0.000 0.491 317 W N 1.648 122.590 121.300 -0.596 0.000 2.210 317 W HA 0.414 5.077 4.660 0.005 0.000 0.330 317 W C 1.110 177.552 176.519 -0.130 0.000 1.334 317 W CA -0.794 56.405 57.345 -0.242 0.000 1.227 317 W CB 0.511 29.864 29.460 -0.178 0.000 1.178 317 W HN 0.166 nan 8.180 nan 0.000 0.560 318 A N 5.279 128.262 122.820 0.272 0.000 2.466 318 A HA 0.256 4.579 4.320 0.004 0.000 0.238 318 A C -2.110 175.566 177.584 0.152 0.000 1.074 318 A CA -1.174 50.991 52.037 0.213 0.000 0.774 318 A CB -0.553 18.640 19.000 0.321 0.000 1.015 318 A HN 0.417 nan 8.150 nan 0.000 0.498 319 P HA 0.191 nan 4.420 nan 0.000 0.261 319 P C 1.026 178.354 177.300 0.047 0.000 1.173 319 P CA 2.068 65.200 63.100 0.053 0.000 0.760 319 P CB 0.420 32.142 31.700 0.038 0.000 0.783 320 G N 1.385 110.192 108.800 0.012 0.000 2.195 320 G HA2 -0.180 3.783 3.960 0.004 0.000 0.246 320 G HA3 -0.180 3.783 3.960 0.004 0.000 0.246 320 G C 0.037 174.909 174.900 -0.046 0.000 0.984 320 G CA -0.259 44.834 45.100 -0.011 0.000 0.633 320 G HN 0.529 nan 8.290 nan 0.000 0.525 321 E N 1.089 121.258 120.200 -0.051 0.000 2.222 321 E HA 0.535 4.888 4.350 0.004 0.000 0.267 321 E C -2.541 173.738 176.600 -0.535 0.000 0.963 321 E CA -1.922 54.377 56.400 -0.167 0.000 0.837 321 E CB 1.978 31.708 29.700 0.050 0.000 1.183 321 E HN 0.223 nan 8.360 nan 0.000 0.403 322 P HA 0.152 nan 4.420 nan 0.000 0.279 322 P C -0.060 177.045 177.300 -0.325 0.000 1.239 322 P CA -0.242 62.408 63.100 -0.749 0.000 0.789 322 P CB 0.639 31.678 31.700 -1.102 0.000 0.933 323 N N 0.151 118.756 118.700 -0.159 0.000 2.159 323 N HA 0.003 4.746 4.740 0.004 0.000 0.217 323 N C -0.064 175.424 175.510 -0.037 0.000 1.223 323 N CA -0.189 52.812 53.050 -0.083 0.000 0.896 323 N CB -0.716 37.741 38.487 -0.050 0.000 1.064 323 N HN 0.250 nan 8.380 nan 0.000 0.518 324 D N 0.999 121.392 120.400 -0.012 0.000 2.697 324 D HA -0.227 4.416 4.640 0.004 0.000 0.235 324 D C -0.994 175.311 176.300 0.008 0.000 1.167 324 D CA 0.706 54.713 54.000 0.012 0.000 0.656 324 D CB -1.122 39.676 40.800 -0.004 0.000 1.025 324 D HN 0.451 nan 8.370 nan 0.000 0.419 325 D N -0.234 120.177 120.400 0.019 0.000 2.424 325 D HA 0.331 4.973 4.640 0.004 0.000 0.244 325 D C 1.665 177.976 176.300 0.020 0.000 1.134 325 D CA 1.283 55.294 54.000 0.018 0.000 0.881 325 D CB 0.550 41.367 40.800 0.029 0.000 1.191 325 D HN 0.575 nan 8.370 nan 0.000 0.445 326 G N 2.435 111.243 108.800 0.013 0.000 2.189 326 G HA2 -0.295 3.667 3.960 0.004 0.000 0.267 326 G HA3 -0.295 3.667 3.960 0.004 0.000 0.267 326 G C 1.021 175.925 174.900 0.006 0.000 0.975 326 G CA 0.588 45.695 45.100 0.012 0.000 0.644 326 G HN 1.488 nan 8.290 nan 0.000 0.537 327 G N -1.495 107.306 108.800 0.003 0.000 2.143 327 G HA2 0.153 4.116 3.960 0.004 0.000 0.249 327 G HA3 0.153 4.116 3.960 0.004 0.000 0.249 327 G C 0.574 175.470 174.900 -0.007 0.000 0.981 327 G CA 1.446 46.543 45.100 -0.005 0.000 0.665 327 G HN 2.484 nan 8.290 nan 0.000 0.528 328 S N -1.048 114.653 115.700 0.002 0.000 2.630 328 S HA 0.493 4.966 4.470 0.004 0.000 0.173 328 S C -0.651 173.959 174.600 0.017 0.000 1.048 328 S CA -0.389 57.811 58.200 0.000 0.000 1.172 328 S CB 0.517 63.719 63.200 0.003 0.000 1.638 328 S HN 0.380 nan 8.310 nan 0.000 0.429 329 E N 1.085 121.302 120.200 0.029 0.000 2.255 329 E HA 0.317 4.669 4.350 0.004 0.000 0.245 329 E C -0.911 175.744 176.600 0.092 0.000 0.909 329 E CA -0.483 55.958 56.400 0.067 0.000 0.747 329 E CB 1.075 30.828 29.700 0.088 0.000 1.215 329 E HN 0.253 nan 8.360 nan 0.000 0.424 330 D N 0.844 121.263 120.400 0.032 0.000 2.433 330 D HA 0.102 4.745 4.640 0.004 0.000 0.211 330 D C 0.039 176.337 176.300 -0.005 0.000 1.114 330 D CA 0.106 54.085 54.000 -0.035 0.000 0.837 330 D CB 0.424 41.133 40.800 -0.150 0.000 0.984 330 D HN 0.255 nan 8.370 nan 0.000 0.505 331 c N -0.037 118.567 118.600 0.008 0.000 2.423 331 c HA 0.741 5.314 4.570 0.004 0.000 0.378 331 c C 0.084 174.273 174.090 0.166 0.000 1.244 331 c CA -0.683 55.603 56.329 -0.071 0.000 1.978 331 c CB 2.112 44.400 42.510 -0.370 0.000 2.252 331 c HN -0.090 nan 8.230 nan 0.000 0.526 332 V N 1.551 121.540 119.914 0.126 0.000 2.588 332 V HA 0.459 4.582 4.120 0.004 0.000 0.304 332 V C -0.417 175.672 176.094 -0.009 0.000 1.042 332 V CA -0.413 61.886 62.300 -0.002 0.000 0.877 332 V CB 1.597 33.251 31.823 -0.282 0.000 0.996 332 V HN 0.994 nan 8.190 nan 0.000 0.425 333 E N 4.741 124.842 120.200 -0.165 0.000 2.207 333 E HA 0.735 5.087 4.350 0.004 0.000 0.270 333 E C -1.036 175.263 176.600 -0.502 0.000 0.927 333 E CA -0.819 55.385 56.400 -0.327 0.000 0.799 333 E CB 3.110 32.590 29.700 -0.367 0.000 1.172 333 E HN 0.627 nan 8.360 nan 0.000 0.404 334 I N 3.093 123.404 120.570 -0.432 0.000 2.354 334 I HA 0.328 4.500 4.170 0.004 0.000 0.292 334 I C -1.149 174.858 176.117 -0.182 0.000 0.989 334 I CA -0.931 60.179 61.300 -0.318 0.000 1.188 334 I CB 0.420 38.284 38.000 -0.227 0.000 1.342 334 I HN 0.510 nan 8.210 nan 0.000 0.457 335 F N 3.930 123.897 119.950 0.029 0.000 2.375 335 F HA 0.202 4.730 4.527 0.003 0.000 0.313 335 F C 2.119 177.921 175.800 0.004 0.000 1.176 335 F CA -0.469 57.537 58.000 0.010 0.000 1.142 335 F CB 0.497 39.517 39.000 0.033 0.000 1.275 335 F HN 0.584 nan 8.300 nan 0.000 0.544 336 T N -2.262 112.426 114.554 0.223 0.000 2.929 336 T HA -0.201 4.152 4.350 0.004 0.000 0.271 336 T C 1.088 175.848 174.700 0.099 0.000 1.085 336 T CA 1.323 63.485 62.100 0.104 0.000 1.125 336 T CB -0.658 68.241 68.868 0.052 0.000 0.874 336 T HN 0.565 nan 8.240 nan 0.000 0.494 337 N N 1.351 120.134 118.700 0.139 0.000 2.383 337 N HA 0.219 4.961 4.740 0.004 0.000 0.192 337 N C 1.555 177.142 175.510 0.129 0.000 1.141 337 N CA 0.606 53.722 53.050 0.110 0.000 0.851 337 N CB -0.476 38.063 38.487 0.087 0.000 0.976 337 N HN 0.624 nan 8.380 nan 0.000 0.465 338 G N -0.336 108.558 108.800 0.155 0.000 2.234 338 G HA2 -0.298 3.665 3.960 0.004 0.000 0.260 338 G HA3 -0.298 3.665 3.960 0.004 0.000 0.260 338 G C -0.014 175.004 174.900 0.196 0.000 0.987 338 G CA 0.375 45.565 45.100 0.149 0.000 0.625 338 G HN 0.399 nan 8.290 nan 0.000 0.532 339 K N -0.150 120.380 120.400 0.217 0.000 2.168 339 K HA 0.440 4.763 4.320 0.004 0.000 0.258 339 K C 0.008 176.750 176.600 0.237 0.000 1.010 339 K CA -0.425 55.973 56.287 0.185 0.000 0.929 339 K CB 0.566 33.205 32.500 0.231 0.000 0.998 339 K HN 0.244 nan 8.250 nan 0.000 0.479 340 W N 0.604 121.792 121.300 -0.185 0.000 2.570 340 W HA 0.348 5.011 4.660 0.006 0.000 0.337 340 W C 0.346 176.798 176.519 -0.111 0.000 1.067 340 W CA -0.885 56.256 57.345 -0.340 0.000 1.229 340 W CB 0.115 29.213 29.460 -0.603 0.000 1.355 340 W HN 0.516 nan 8.180 nan 0.000 0.555 341 N N 1.594 120.293 118.700 -0.001 0.000 2.260 341 N HA 0.182 4.924 4.740 0.004 0.000 0.293 341 N C -1.359 174.256 175.510 0.176 0.000 1.058 341 N CA -0.500 52.630 53.050 0.133 0.000 0.824 341 N CB 1.321 39.798 38.487 -0.017 0.000 1.551 341 N HN 0.335 nan 8.380 nan 0.000 0.475 342 D N 1.311 121.838 120.400 0.212 0.000 2.350 342 D HA 0.337 4.980 4.640 0.004 0.000 0.249 342 D C -0.265 176.114 176.300 0.132 0.000 1.119 342 D CA -0.016 54.080 54.000 0.160 0.000 0.886 342 D CB 1.220 42.096 40.800 0.127 0.000 1.195 342 D HN 0.484 nan 8.370 nan 0.000 0.437 343 R N 0.847 121.439 120.500 0.153 0.000 2.698 343 R HA 0.630 4.972 4.340 0.004 0.000 0.275 343 R C -1.411 174.989 176.300 0.166 0.000 1.001 343 R CA -0.723 55.467 56.100 0.150 0.000 0.896 343 R CB 1.605 31.991 30.300 0.144 0.000 1.218 343 R HN 0.525 nan 8.270 nan 0.000 0.462 344 A N 2.196 125.099 122.820 0.137 0.000 2.546 344 A HA 0.114 4.436 4.320 0.004 0.000 0.243 344 A C 0.980 178.664 177.584 0.168 0.000 1.063 344 A CA 0.006 52.110 52.037 0.112 0.000 0.757 344 A CB -0.362 18.692 19.000 0.091 0.000 0.991 344 A HN 0.981 nan 8.150 nan 0.000 0.503 345 c N 2.330 120.962 118.600 0.052 0.000 2.419 345 c HA -0.035 4.538 4.570 0.004 0.000 0.283 345 c C 2.565 176.725 174.090 0.116 0.000 1.373 345 c CA 1.009 57.317 56.329 -0.035 0.000 1.781 345 c CB -1.413 40.977 42.510 -0.201 0.000 1.886 345 c HN 0.999 nan 8.230 nan 0.000 0.520 346 G N 0.148 109.028 108.800 0.132 0.000 2.650 346 G HA2 -0.025 3.938 3.960 0.004 0.000 0.214 346 G HA3 -0.025 3.938 3.960 0.004 0.000 0.214 346 G C 0.621 175.639 174.900 0.196 0.000 1.136 346 G CA 0.229 45.414 45.100 0.141 0.000 0.789 346 G HN 0.477 nan 8.290 nan 0.000 0.536 347 E N 0.599 120.957 120.200 0.264 0.000 2.408 347 E HA 0.216 4.569 4.350 0.004 0.000 0.259 347 E C -0.174 176.611 176.600 0.308 0.000 1.110 347 E CA 0.178 56.718 56.400 0.234 0.000 0.929 347 E CB 0.826 30.633 29.700 0.178 0.000 0.971 347 E HN 0.191 nan 8.360 nan 0.000 0.438 348 K N 2.341 122.836 120.400 0.159 0.000 2.213 348 K HA 0.376 4.698 4.320 0.004 0.000 0.270 348 K C 0.071 176.650 176.600 -0.034 0.000 1.002 348 K CA -0.633 55.742 56.287 0.146 0.000 0.868 348 K CB 1.159 33.728 32.500 0.115 0.000 1.093 348 K HN 0.102 nan 8.250 nan 0.000 0.454 349 R N 1.628 122.056 120.500 -0.120 0.000 2.867 349 R HA 0.347 4.689 4.340 0.004 0.000 0.268 349 R C -0.814 175.428 176.300 -0.098 0.000 1.014 349 R CA -1.384 54.521 56.100 -0.325 0.000 0.946 349 R CB 0.853 30.547 30.300 -1.011 0.000 1.208 349 R HN 0.438 nan 8.270 nan 0.000 0.477 350 L N 1.305 122.463 121.223 -0.108 0.000 2.578 350 L HA 0.022 4.364 4.340 0.004 0.000 0.279 350 L C -0.511 176.329 176.870 -0.049 0.000 1.227 350 L CA 0.452 55.252 54.840 -0.066 0.000 0.900 350 L CB 0.494 42.503 42.059 -0.084 0.000 1.144 350 L HN 0.275 nan 8.230 nan 0.000 0.496 351 V N 6.570 126.431 119.914 -0.088 0.000 2.385 351 V HA 0.323 4.445 4.120 0.004 0.000 0.269 351 V C -0.146 175.873 176.094 -0.125 0.000 1.043 351 V CA -0.404 61.841 62.300 -0.091 0.000 0.906 351 V CB 1.061 32.779 31.823 -0.175 0.000 0.995 351 V HN 0.534 nan 8.190 nan 0.000 0.467 352 V N 4.850 124.724 119.914 -0.067 0.000 2.483 352 V HA 0.400 4.523 4.120 0.004 0.000 0.297 352 V C -0.079 176.004 176.094 -0.019 0.000 1.027 352 V CA -0.515 61.757 62.300 -0.047 0.000 0.855 352 V CB 1.671 33.446 31.823 -0.080 0.000 0.995 352 V HN 0.936 nan 8.190 nan 0.000 0.424 353 c N 3.869 122.461 118.600 -0.015 0.000 2.358 353 c HA 0.754 5.327 4.570 0.004 0.000 0.354 353 c C 0.304 174.301 174.090 -0.155 0.000 1.183 353 c CA -0.712 55.517 56.329 -0.167 0.000 2.150 353 c CB 1.008 43.306 42.510 -0.353 0.000 2.361 353 c HN 1.012 nan 8.230 nan 0.000 0.535 354 E N 0.601 120.586 120.200 -0.359 0.000 2.227 354 E HA 0.787 5.140 4.350 0.004 0.000 0.268 354 E C -1.616 174.570 176.600 -0.690 0.000 0.907 354 E CA -0.343 55.846 56.400 -0.352 0.000 0.786 354 E CB 1.300 30.870 29.700 -0.216 0.000 1.191 354 E HN 0.534 nan 8.360 nan 0.000 0.411 355 F N 0.000 119.890 119.950 -0.101 0.000 2.286 355 F HA 0.000 4.529 4.527 0.004 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