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 2orj_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 -0.001 0.000 1.274 205 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 205 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 206 S N 0.902 116.601 115.700 -0.001 0.000 2.555 206 S HA 0.132 4.603 4.470 0.002 0.000 0.230 206 S C 1.623 176.222 174.600 -0.002 0.000 0.978 206 S CA 1.126 59.325 58.200 -0.002 0.000 0.934 206 S CB -0.466 62.733 63.200 -0.002 0.000 0.766 206 S HN 0.434 nan 8.310 nan 0.000 0.533 207 L N 1.747 122.969 121.223 -0.001 0.000 2.156 207 L HA -0.041 4.300 4.340 0.002 0.000 0.208 207 L C 3.123 179.993 176.870 -0.001 0.000 1.095 207 L CA 1.356 56.195 54.840 -0.001 0.000 0.770 207 L CB -0.443 41.615 42.059 -0.001 0.000 0.914 207 L HN 0.471 nan 8.230 nan 0.000 0.439 208 R N 0.552 121.052 120.500 -0.000 0.000 2.075 208 R HA -0.197 4.144 4.340 0.002 0.000 0.232 208 R C 1.851 178.151 176.300 0.000 0.000 1.126 208 R CA 1.557 57.657 56.100 0.000 0.000 0.963 208 R CB -0.522 29.778 30.300 0.000 0.000 0.858 208 R HN 0.438 nan 8.270 nan 0.000 0.435 209 Q N 0.617 120.417 119.800 -0.001 0.000 2.124 209 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 209 Q C 2.266 178.266 176.000 -0.001 0.000 0.977 209 Q CA 1.897 57.700 55.803 -0.001 0.000 0.850 209 Q CB -0.068 28.669 28.738 -0.002 0.000 0.901 209 Q HN 0.580 nan 8.270 nan 0.000 0.429 210 Q N -0.193 119.606 119.800 -0.001 0.000 2.083 210 Q HA -0.095 4.245 4.340 0.002 0.000 0.198 210 Q C 2.220 178.220 176.000 -0.000 0.000 0.969 210 Q CA 1.206 57.008 55.803 -0.002 0.000 0.838 210 Q CB 0.157 28.893 28.738 -0.002 0.000 0.900 210 Q HN 0.206 nan 8.270 nan 0.000 0.436 211 V N 0.884 120.798 119.914 0.001 0.000 2.427 211 V HA -0.236 3.885 4.120 0.002 0.000 0.248 211 V C 2.118 178.214 176.094 0.004 0.000 1.051 211 V CA 1.950 64.251 62.300 0.002 0.000 1.048 211 V CB -0.430 31.394 31.823 0.002 0.000 0.666 211 V HN 0.339 nan 8.190 nan 0.000 0.456 212 E N 0.895 121.097 120.200 0.003 0.000 2.077 212 E HA -0.192 4.159 4.350 0.002 0.000 0.193 212 E C 2.116 178.718 176.600 0.005 0.000 0.989 212 E CA 1.656 58.059 56.400 0.004 0.000 0.800 212 E CB -0.405 29.297 29.700 0.003 0.000 0.746 212 E HN 0.526 nan 8.360 nan 0.000 0.452 213 A N 0.434 123.255 122.820 0.002 0.000 1.873 213 A HA -0.121 4.200 4.320 0.002 0.000 0.215 213 A C 2.293 179.879 177.584 0.004 0.000 1.186 213 A CA 1.423 53.461 52.037 0.001 0.000 0.616 213 A CB -0.801 18.197 19.000 -0.003 0.000 0.823 213 A HN 0.337 nan 8.150 nan 0.000 0.442 214 L N -0.760 120.466 121.223 0.005 0.000 2.042 214 L HA -0.290 4.051 4.340 0.002 0.000 0.210 214 L C 2.923 179.802 176.870 0.015 0.000 1.076 214 L CA 1.717 56.562 54.840 0.008 0.000 0.749 214 L CB -0.643 41.419 42.059 0.005 0.000 0.893 214 L HN 0.497 nan 8.230 nan 0.000 0.432 215 Q N -0.366 119.442 119.800 0.014 0.000 2.077 215 Q HA -0.203 4.138 4.340 0.002 0.000 0.206 215 Q C 2.298 178.315 176.000 0.028 0.000 0.989 215 Q CA 1.666 57.481 55.803 0.019 0.000 0.853 215 Q CB -0.492 28.255 28.738 0.015 0.000 0.907 215 Q HN 0.637 nan 8.270 nan 0.000 0.418 216 G N 0.361 109.176 108.800 0.025 0.000 2.422 216 G HA2 -0.270 3.691 3.960 0.002 0.000 0.218 216 G HA3 -0.270 3.691 3.960 0.002 0.000 0.218 216 G C 1.205 176.139 174.900 0.055 0.000 1.146 216 G CA 0.562 45.683 45.100 0.034 0.000 0.769 216 G HN 0.303 nan 8.290 nan 0.000 0.547 217 Q N -0.340 119.485 119.800 0.043 0.000 2.123 217 Q HA 0.005 4.346 4.340 0.002 0.000 0.199 217 Q C 2.841 178.894 176.000 0.089 0.000 0.966 217 Q CA 0.999 56.839 55.803 0.061 0.000 0.845 217 Q CB -0.098 28.657 28.738 0.029 0.000 0.907 217 Q HN 0.386 nan 8.270 nan 0.000 0.439 218 V N 1.028 120.977 119.914 0.058 0.000 2.307 218 V HA -0.297 3.823 4.120 0.002 0.000 0.245 218 V C 2.315 178.446 176.094 0.061 0.000 1.045 218 V CA 2.058 64.388 62.300 0.050 0.000 1.024 218 V CB -0.616 31.226 31.823 0.032 0.000 0.651 218 V HN 0.411 nan 8.190 nan 0.000 0.449 219 Q N -0.293 119.547 119.800 0.066 0.000 2.096 219 Q HA -0.315 4.026 4.340 0.002 0.000 0.204 219 Q C 2.259 178.307 176.000 0.081 0.000 0.982 219 Q CA 2.467 58.309 55.803 0.065 0.000 0.850 219 Q CB -0.244 28.529 28.738 0.059 0.000 0.901 219 Q HN 0.861 nan 8.270 nan 0.000 0.422 220 H N -0.019 119.067 119.070 0.028 0.000 2.321 220 H HA -0.090 4.466 4.556 0.001 0.000 0.300 220 H C 1.873 177.230 175.328 0.049 0.000 1.087 220 H CA 1.929 57.998 56.048 0.034 0.000 1.319 220 H CB -0.246 29.530 29.762 0.023 0.000 1.379 220 H HN 0.253 nan 8.280 nan 0.000 0.501 221 L N 0.078 121.295 121.223 -0.010 0.000 2.046 221 L HA -0.214 4.127 4.340 0.002 0.000 0.208 221 L C 2.693 179.568 176.870 0.008 0.000 1.077 221 L CA 1.431 56.246 54.840 -0.042 0.000 0.747 221 L CB -0.440 41.628 42.059 0.015 0.000 0.896 221 L HN 0.459 nan 8.230 nan 0.000 0.432 222 Q N -0.446 119.378 119.800 0.041 0.000 2.050 222 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 222 Q C 2.394 178.429 176.000 0.057 0.000 0.980 222 Q CA 1.801 57.656 55.803 0.086 0.000 0.840 222 Q CB -0.266 28.507 28.738 0.060 0.000 0.898 222 Q HN 0.575 nan 8.270 nan 0.000 0.424 223 A N 1.134 123.952 122.820 -0.004 0.000 1.873 223 A HA -0.056 4.265 4.320 0.002 0.000 0.215 223 A C 2.346 179.920 177.584 -0.016 0.000 1.186 223 A CA 1.702 53.727 52.037 -0.020 0.000 0.616 223 A CB -0.659 18.323 19.000 -0.030 0.000 0.823 223 A HN 0.378 nan 8.150 nan 0.000 0.442 224 A N -1.260 121.513 122.820 -0.077 0.000 1.902 224 A HA -0.034 4.287 4.320 0.002 0.000 0.217 224 A C 2.033 179.753 177.584 0.227 0.000 1.181 224 A CA 1.683 53.724 52.037 0.007 0.000 0.623 224 A CB -0.681 18.210 19.000 -0.181 0.000 0.818 224 A HN 0.620 nan 8.150 nan 0.000 0.443 225 F N 1.022 120.974 119.950 0.004 0.000 2.186 225 F HA -0.065 4.463 4.527 0.001 0.000 0.299 225 F C 2.664 178.505 175.800 0.069 0.000 1.090 225 F CA 1.210 59.238 58.000 0.047 0.000 1.307 225 F CB -0.727 38.267 39.000 -0.010 0.000 1.019 225 F HN 0.263 nan 8.300 nan 0.000 0.489 226 S N -0.323 115.347 115.700 -0.050 0.000 2.383 226 S HA -0.299 4.172 4.470 0.002 0.000 0.229 226 S C 2.188 176.717 174.600 -0.119 0.000 1.030 226 S CA 1.767 59.870 58.200 -0.161 0.000 1.002 226 S CB -0.619 62.531 63.200 -0.083 0.000 0.829 226 S HN 0.698 nan 8.310 nan 0.000 0.467 227 Q N -1.206 118.573 119.800 -0.036 0.000 2.079 227 Q HA -0.123 4.218 4.340 0.002 0.000 0.200 227 Q C 1.740 177.665 176.000 -0.126 0.000 0.974 227 Q CA 1.608 57.362 55.803 -0.082 0.000 0.840 227 Q CB -0.300 28.392 28.738 -0.076 0.000 0.898 227 Q HN 0.760 nan 8.270 nan 0.000 0.430 228 Y N 0.853 121.135 120.300 -0.030 0.000 2.352 228 Y HA -0.140 4.411 4.550 0.002 0.000 0.292 228 Y C 2.148 178.022 175.900 -0.044 0.000 1.136 228 Y CA 1.277 59.386 58.100 0.015 0.000 1.227 228 Y CB 0.169 38.708 38.460 0.132 0.000 0.991 228 Y HN 0.082 nan 8.280 nan 0.000 0.545 229 K N 0.204 120.554 120.400 -0.083 0.000 2.057 229 K HA -0.190 4.131 4.320 0.002 0.000 0.207 229 K C 1.945 178.502 176.600 -0.071 0.000 1.049 229 K CA 1.603 57.793 56.287 -0.161 0.000 0.931 229 K CB -0.135 32.160 32.500 -0.341 0.000 0.714 229 K HN 0.284 nan 8.250 nan 0.000 0.440 230 K N 0.548 120.898 120.400 -0.082 0.000 2.057 230 K HA -0.098 4.223 4.320 0.002 0.000 0.206 230 K C 2.129 178.724 176.600 -0.009 0.000 1.050 230 K CA 1.227 57.484 56.287 -0.051 0.000 0.935 230 K CB -0.163 32.288 32.500 -0.081 0.000 0.715 230 K HN -0.065 nan 8.250 nan 0.000 0.439 231 V N 1.826 121.709 119.914 -0.051 0.000 2.295 231 V HA -0.270 3.851 4.120 0.002 0.000 0.246 231 V C 2.379 178.525 176.094 0.087 0.000 1.049 231 V CA 2.000 64.289 62.300 -0.018 0.000 1.024 231 V CB -0.469 31.250 31.823 -0.174 0.000 0.648 231 V HN 0.416 nan 8.190 nan 0.000 0.447 232 E N 0.018 120.267 120.200 0.082 0.000 2.085 232 E HA -0.215 4.136 4.350 0.002 0.000 0.194 232 E C 2.096 178.739 176.600 0.071 0.000 0.994 232 E CA 1.337 57.793 56.400 0.092 0.000 0.801 232 E CB -0.114 29.646 29.700 0.102 0.000 0.743 232 E HN 0.576 nan 8.360 nan 0.000 0.453 233 L N 0.337 121.604 121.223 0.072 0.000 2.478 233 L HA 0.043 4.384 4.340 0.002 0.000 0.223 233 L C 0.776 177.708 176.870 0.103 0.000 1.140 233 L CA -0.238 54.644 54.840 0.069 0.000 0.842 233 L CB -0.055 42.037 42.059 0.056 0.000 0.953 233 L HN 0.130 nan 8.230 nan 0.000 0.452 234 F N 3.243 123.188 119.950 -0.009 0.000 2.420 234 F HA 0.307 4.835 4.527 0.002 0.000 0.352 234 F C -1.528 174.272 175.800 -0.001 0.000 1.108 234 F CA -2.287 55.708 58.000 -0.008 0.000 1.162 234 F CB 0.872 39.860 39.000 -0.020 0.000 1.118 234 F HN -0.170 nan 8.300 nan 0.000 0.510 235 P HA 0.175 nan 4.420 nan 0.000 0.274 235 P C -0.452 176.695 177.300 -0.255 0.000 1.352 235 P CA 0.315 62.982 63.100 -0.721 0.000 0.947 235 P CB 0.432 31.572 31.700 -0.932 0.000 1.437 236 N N 0.013 118.618 118.700 -0.158 0.000 2.187 236 N HA 0.176 4.917 4.740 0.002 0.000 0.212 236 N C 0.787 176.292 175.510 -0.008 0.000 1.152 236 N CA 0.273 53.275 53.050 -0.081 0.000 0.872 236 N CB 1.317 39.755 38.487 -0.083 0.000 1.025 236 N HN 0.161 nan 8.380 nan 0.000 0.514 237 G N -0.348 108.463 108.800 0.019 0.000 2.630 237 G HA2 0.591 4.552 3.960 0.002 0.000 0.296 237 G HA3 0.591 4.552 3.960 0.002 0.000 0.296 237 G C -1.097 173.860 174.900 0.095 0.000 1.285 237 G CA -0.142 45.002 45.100 0.075 0.000 0.958 237 G HN -0.160 nan 8.290 nan 0.000 0.479 238 Q N -0.031 119.854 119.800 0.141 0.000 2.263 238 Q HA 0.402 4.743 4.340 0.002 0.000 0.262 238 Q C -0.990 175.084 176.000 0.123 0.000 0.984 238 Q CA -0.506 55.384 55.803 0.146 0.000 0.813 238 Q CB 1.999 30.862 28.738 0.207 0.000 1.299 238 Q HN 0.578 nan 8.270 nan 0.000 0.428 239 S N 1.484 117.220 115.700 0.060 0.000 2.525 239 S HA 0.684 5.155 4.470 0.002 0.000 0.278 239 S C -0.875 173.730 174.600 0.008 0.000 1.234 239 S CA -0.408 57.795 58.200 0.006 0.000 1.058 239 S CB 0.907 64.100 63.200 -0.011 0.000 0.983 239 S HN 0.398 nan 8.310 nan 0.000 0.495 240 V N 6.127 126.016 119.914 -0.041 0.000 2.610 240 V HA 0.645 4.766 4.120 0.002 0.000 0.298 240 V C 0.621 176.678 176.094 -0.063 0.000 1.067 240 V CA 0.671 62.956 62.300 -0.025 0.000 0.894 240 V CB 0.547 32.389 31.823 0.033 0.000 1.015 240 V HN 1.425 nan 8.190 nan 0.000 0.432 241 G N 6.488 115.263 108.800 -0.043 0.000 2.651 241 G HA2 -0.332 3.629 3.960 0.002 0.000 0.315 241 G HA3 -0.332 3.629 3.960 0.002 0.000 0.315 241 G C 0.429 175.296 174.900 -0.056 0.000 1.258 241 G CA 1.029 46.101 45.100 -0.047 0.000 1.002 241 G HN 0.946 nan 8.290 nan 0.000 0.551 242 E N 0.933 121.095 120.200 -0.063 0.000 2.474 242 E HA 0.287 4.638 4.350 0.002 0.000 0.195 242 E C 0.943 177.492 176.600 -0.084 0.000 1.039 242 E CA 0.386 56.750 56.400 -0.059 0.000 0.881 242 E CB 0.335 30.007 29.700 -0.046 0.000 0.970 242 E HN 0.482 nan 8.360 nan 0.000 0.486 243 K N 0.625 120.941 120.400 -0.140 0.000 2.123 243 K HA 0.471 4.792 4.320 0.002 0.000 0.259 243 K C -0.840 175.608 176.600 -0.253 0.000 0.960 243 K CA -0.498 55.648 56.287 -0.234 0.000 0.872 243 K CB 0.790 33.064 32.500 -0.377 0.000 1.079 243 K HN -0.087 nan 8.250 nan 0.000 0.440 244 I N 4.228 124.665 120.570 -0.221 0.000 2.447 244 I HA 0.282 4.453 4.170 0.002 0.000 0.287 244 I C -0.960 175.080 176.117 -0.128 0.000 1.023 244 I CA -0.872 60.355 61.300 -0.122 0.000 1.083 244 I CB 1.161 39.179 38.000 0.031 0.000 1.245 244 I HN 0.471 nan 8.210 nan 0.000 0.434 245 F N 4.931 124.929 119.950 0.080 0.000 2.385 245 F HA 0.548 5.076 4.527 0.001 0.000 0.336 245 F C 0.280 176.141 175.800 0.103 0.000 1.100 245 F CA -0.568 57.474 58.000 0.070 0.000 1.116 245 F CB 1.137 40.148 39.000 0.018 0.000 1.166 245 F HN 0.279 nan 8.300 nan 0.000 0.511 246 K N 0.964 121.566 120.400 0.337 0.000 2.535 246 K HA 0.348 4.669 4.320 0.002 0.000 0.250 246 K C -0.856 175.822 176.600 0.130 0.000 0.948 246 K CA -0.429 55.988 56.287 0.216 0.000 0.796 246 K CB 1.788 34.437 32.500 0.248 0.000 1.216 246 K HN 0.614 nan 8.250 nan 0.000 0.432 247 T N 2.462 117.034 114.554 0.030 0.000 2.889 247 T HA 0.519 4.870 4.350 0.002 0.000 0.291 247 T C 0.918 175.539 174.700 -0.132 0.000 0.995 247 T CA 0.061 62.123 62.100 -0.063 0.000 1.092 247 T CB 1.056 69.870 68.868 -0.089 0.000 0.954 247 T HN 0.651 nan 8.240 nan 0.000 0.506 248 A N 2.715 125.362 122.820 -0.287 0.000 2.119 248 A HA 0.401 4.722 4.320 0.002 0.000 0.216 248 A C 1.917 179.192 177.584 -0.516 0.000 1.152 248 A CA 1.012 52.743 52.037 -0.511 0.000 0.708 248 A CB -0.958 17.411 19.000 -1.053 0.000 0.805 248 A HN 1.845 nan 8.150 nan 0.000 0.460 249 G N -1.976 106.613 108.800 -0.351 0.000 2.179 249 G HA2 -0.267 3.693 3.960 0.002 0.000 0.260 249 G HA3 -0.267 3.693 3.960 0.002 0.000 0.260 249 G C 0.083 174.950 174.900 -0.055 0.000 0.977 249 G CA 0.697 45.703 45.100 -0.157 0.000 0.641 249 G HN 1.376 nan 8.290 nan 0.000 0.533 250 F N -1.073 118.880 119.950 0.004 0.000 2.675 250 F HA 0.853 5.381 4.527 0.001 0.000 0.324 250 F C -0.017 175.788 175.800 0.009 0.000 1.106 250 F CA -1.774 56.229 58.000 0.005 0.000 0.970 250 F CB 1.038 40.043 39.000 0.010 0.000 1.385 250 F HN 0.583 nan 8.300 nan 0.000 0.489 251 V N -0.213 119.920 119.914 0.365 0.000 2.532 251 V HA 0.827 4.948 4.120 0.002 0.000 0.295 251 V C -0.807 175.467 176.094 0.301 0.000 1.041 251 V CA -0.706 61.732 62.300 0.230 0.000 0.926 251 V CB 1.423 33.311 31.823 0.107 0.000 0.992 251 V HN 0.838 nan 8.190 nan 0.000 0.457 252 K N 3.105 123.661 120.400 0.260 0.000 2.536 252 K HA 0.625 4.946 4.320 0.002 0.000 0.269 252 K C -3.068 173.716 176.600 0.306 0.000 0.965 252 K CA -1.948 54.486 56.287 0.245 0.000 0.860 252 K CB 2.512 35.163 32.500 0.253 0.000 1.423 252 K HN 0.433 nan 8.250 nan 0.000 0.438 253 P HA 0.123 nan 4.420 nan 0.000 0.272 253 P C 0.656 178.106 177.300 0.250 0.000 1.240 253 P CA -0.370 62.931 63.100 0.335 0.000 0.791 253 P CB 0.347 32.162 31.700 0.191 0.000 0.978 254 F N 1.240 121.108 119.950 -0.136 0.000 2.065 254 F HA -0.265 4.262 4.527 0.001 0.000 0.298 254 F C 2.049 177.724 175.800 -0.208 0.000 1.112 254 F CA 2.425 60.109 58.000 -0.526 0.000 1.212 254 F CB -1.203 37.293 39.000 -0.841 0.000 0.975 254 F HN 0.192 nan 8.300 nan 0.000 0.476 255 T N 0.022 114.535 114.554 -0.069 0.000 2.720 255 T HA -0.217 4.134 4.350 0.002 0.000 0.268 255 T C 1.614 176.212 174.700 -0.170 0.000 1.037 255 T CA 1.873 63.893 62.100 -0.134 0.000 1.144 255 T CB -0.329 68.556 68.868 0.029 0.000 0.864 255 T HN 0.259 nan 8.240 nan 0.000 0.444 256 E N 1.140 121.297 120.200 -0.071 0.000 2.072 256 E HA 0.050 4.401 4.350 0.002 0.000 0.191 256 E C 2.407 178.982 176.600 -0.042 0.000 0.985 256 E CA 1.088 57.474 56.400 -0.025 0.000 0.801 256 E CB -0.496 29.228 29.700 0.040 0.000 0.750 256 E HN 0.483 nan 8.360 nan 0.000 0.452 257 A N 0.720 123.499 122.820 -0.067 0.000 1.902 257 A HA -0.298 4.023 4.320 0.002 0.000 0.217 257 A C 2.192 179.654 177.584 -0.203 0.000 1.181 257 A CA 1.860 53.854 52.037 -0.071 0.000 0.623 257 A CB -0.627 18.375 19.000 0.005 0.000 0.818 257 A HN 0.295 nan 8.150 nan 0.000 0.443 258 Q N -0.972 118.565 119.800 -0.438 0.000 2.061 258 Q HA -0.201 4.140 4.340 0.002 0.000 0.204 258 Q C 2.010 177.876 176.000 -0.222 0.000 0.984 258 Q CA 1.804 57.337 55.803 -0.449 0.000 0.846 258 Q CB -0.261 28.034 28.738 -0.738 0.000 0.902 258 Q HN 0.511 nan 8.270 nan 0.000 0.421 259 L N 0.672 121.795 121.223 -0.168 0.000 2.042 259 L HA -0.177 4.164 4.340 0.002 0.000 0.210 259 L C 2.123 178.971 176.870 -0.037 0.000 1.076 259 L CA 1.545 56.337 54.840 -0.080 0.000 0.749 259 L CB -0.550 41.478 42.059 -0.051 0.000 0.893 259 L HN 0.328 nan 8.230 nan 0.000 0.432 260 L N -1.606 119.607 121.223 -0.017 0.000 2.013 260 L HA -0.346 3.995 4.340 0.002 0.000 0.212 260 L C 2.584 179.469 176.870 0.025 0.000 1.073 260 L CA 1.804 56.664 54.840 0.035 0.000 0.753 260 L CB -0.730 41.379 42.059 0.083 0.000 0.890 260 L HN 0.410 nan 8.230 nan 0.000 0.432 261 c N -0.917 117.664 118.600 -0.032 0.000 2.466 261 c HA -0.132 4.439 4.570 0.002 0.000 0.278 261 c C 3.073 177.128 174.090 -0.058 0.000 1.288 261 c CA 1.292 57.579 56.329 -0.070 0.000 1.722 261 c CB -1.063 41.354 42.510 -0.154 0.000 2.017 261 c HN 0.683 nan 8.230 nan 0.000 0.488 262 T N -0.541 113.977 114.554 -0.059 0.000 2.777 262 T HA -0.221 4.130 4.350 0.002 0.000 0.266 262 T C 1.613 176.317 174.700 0.007 0.000 1.040 262 T CA 1.399 63.477 62.100 -0.036 0.000 1.141 262 T CB -0.541 68.301 68.868 -0.044 0.000 0.868 262 T HN 0.635 nan 8.240 nan 0.000 0.444 263 Q N 1.003 120.813 119.800 0.016 0.000 2.226 263 Q HA 0.149 4.490 4.340 0.002 0.000 0.204 263 Q C 2.448 178.490 176.000 0.068 0.000 0.975 263 Q CA 1.179 57.004 55.803 0.036 0.000 0.866 263 Q CB -0.325 28.432 28.738 0.031 0.000 0.915 263 Q HN 0.755 nan 8.270 nan 0.000 0.440 264 A N -0.101 122.784 122.820 0.109 0.000 2.238 264 A HA 0.292 4.613 4.320 0.002 0.000 0.208 264 A C 1.413 179.161 177.584 0.272 0.000 1.177 264 A CA 0.742 52.895 52.037 0.195 0.000 0.804 264 A CB -0.177 19.004 19.000 0.301 0.000 0.823 264 A HN 0.436 nan 8.150 nan 0.000 0.482 265 G N -2.493 106.411 108.800 0.173 0.000 2.141 265 G HA2 0.021 3.981 3.960 0.002 0.000 0.242 265 G HA3 0.021 3.981 3.960 0.002 0.000 0.242 265 G C 0.666 175.661 174.900 0.159 0.000 0.982 265 G CA 0.402 45.598 45.100 0.160 0.000 0.662 265 G HN 1.406 nan 8.290 nan 0.000 0.527 266 G N -0.975 107.832 108.800 0.011 0.000 3.252 266 G HA2 0.902 4.863 3.960 0.002 0.000 0.181 266 G HA3 0.902 4.863 3.960 0.002 0.000 0.181 266 G C -0.374 174.367 174.900 -0.264 0.000 1.187 266 G CA 0.463 45.357 45.100 -0.343 0.000 0.886 266 G HN 1.325 nan 8.290 nan 0.000 0.615 267 Q N -1.491 118.102 119.800 -0.345 0.000 2.630 267 Q HA 0.551 4.891 4.340 0.002 0.000 0.295 267 Q C -1.320 174.568 176.000 -0.186 0.000 0.944 267 Q CA -0.922 54.764 55.803 -0.195 0.000 0.766 267 Q CB 1.311 29.983 28.738 -0.110 0.000 1.471 267 Q HN 0.411 nan 8.270 nan 0.000 0.416 268 L N 1.582 122.737 121.223 -0.112 0.000 2.483 268 L HA 0.307 4.648 4.340 0.002 0.000 0.275 268 L C 0.494 177.367 176.870 0.005 0.000 1.220 268 L CA 0.102 54.904 54.840 -0.063 0.000 0.833 268 L CB 0.464 42.495 42.059 -0.045 0.000 1.102 268 L HN 0.896 nan 8.230 nan 0.000 0.490 269 A N 2.572 125.417 122.820 0.042 0.000 2.580 269 A HA 0.135 4.456 4.320 0.002 0.000 0.244 269 A C 0.320 177.977 177.584 0.122 0.000 1.045 269 A CA 0.319 52.446 52.037 0.150 0.000 0.761 269 A CB -0.149 18.816 19.000 -0.060 0.000 0.962 269 A HN 0.648 nan 8.150 nan 0.000 0.512 270 S N 4.939 120.783 115.700 0.240 0.000 2.204 270 S HA 0.352 4.823 4.470 0.002 0.000 0.147 270 S C -2.870 171.889 174.600 0.265 0.000 1.711 270 S CA -0.788 57.538 58.200 0.211 0.000 1.274 270 S CB 0.787 64.086 63.200 0.165 0.000 1.257 270 S HN 0.676 nan 8.310 nan 0.000 0.404 271 P HA 0.231 nan 4.420 nan 0.000 0.266 271 P C -0.038 177.450 177.300 0.313 0.000 1.215 271 P CA -0.136 63.156 63.100 0.319 0.000 0.763 271 P CB 0.618 32.502 31.700 0.306 0.000 0.806 272 R N 1.116 121.699 120.500 0.138 0.000 2.432 272 R HA 0.215 4.556 4.340 0.002 0.000 0.260 272 R C 0.450 176.733 176.300 -0.029 0.000 0.935 272 R CA 0.057 56.236 56.100 0.132 0.000 1.080 272 R CB 0.362 30.678 30.300 0.027 0.000 1.155 272 R HN 0.635 nan 8.270 nan 0.000 0.531 273 S N -2.546 112.936 115.700 -0.363 0.000 2.615 273 S HA 0.462 4.933 4.470 0.002 0.000 0.269 273 S C 0.528 174.498 174.600 -1.051 0.000 1.161 273 S CA -0.456 57.383 58.200 -0.603 0.000 0.817 273 S CB 1.434 64.500 63.200 -0.223 0.000 1.131 273 S HN -0.040 nan 8.310 nan 0.000 0.467 274 A N 1.204 123.543 122.820 -0.802 0.000 1.908 274 A HA 0.201 4.522 4.320 0.002 0.000 0.218 274 A C 2.312 179.781 177.584 -0.193 0.000 1.181 274 A CA 2.328 54.131 52.037 -0.389 0.000 0.627 274 A CB -1.648 17.322 19.000 -0.049 0.000 0.818 274 A HN 1.636 nan 8.150 nan 0.000 0.445 275 A N -0.324 122.411 122.820 -0.143 0.000 1.877 275 A HA -0.173 4.148 4.320 0.002 0.000 0.216 275 A C 1.946 179.522 177.584 -0.012 0.000 1.186 275 A CA 1.614 53.618 52.037 -0.055 0.000 0.620 275 A CB -0.544 18.432 19.000 -0.041 0.000 0.822 275 A HN 0.634 nan 8.150 nan 0.000 0.443 276 E N -0.627 119.557 120.200 -0.027 0.000 2.077 276 E HA -0.223 4.128 4.350 0.002 0.000 0.193 276 E C 1.973 178.666 176.600 0.155 0.000 0.989 276 E CA 1.263 57.744 56.400 0.134 0.000 0.800 276 E CB -0.238 29.543 29.700 0.135 0.000 0.746 276 E HN 0.688 nan 8.360 nan 0.000 0.452 277 N N 0.642 119.347 118.700 0.008 0.000 2.120 277 N HA -0.145 4.596 4.740 0.002 0.000 0.188 277 N C 1.658 177.195 175.510 0.044 0.000 1.024 277 N CA 1.431 54.524 53.050 0.071 0.000 0.852 277 N CB -0.061 38.518 38.487 0.153 0.000 1.003 277 N HN 0.133 nan 8.380 nan 0.000 0.424 278 A N 0.096 122.935 122.820 0.031 0.000 1.933 278 A HA 0.072 4.393 4.320 0.002 0.000 0.218 278 A C 2.286 179.889 177.584 0.032 0.000 1.175 278 A CA 1.721 53.778 52.037 0.032 0.000 0.628 278 A CB -1.077 17.939 19.000 0.025 0.000 0.814 278 A HN 0.427 nan 8.150 nan 0.000 0.444 279 A N -0.463 122.397 122.820 0.067 0.000 1.898 279 A HA 0.010 4.331 4.320 0.002 0.000 0.216 279 A C 2.103 179.698 177.584 0.019 0.000 1.181 279 A CA 1.643 53.745 52.037 0.109 0.000 0.620 279 A CB -0.614 18.530 19.000 0.241 0.000 0.819 279 A HN 0.667 nan 8.150 nan 0.000 0.442 280 L N 0.037 121.148 121.223 -0.186 0.000 2.046 280 L HA -0.213 4.128 4.340 0.002 0.000 0.208 280 L C 2.484 179.216 176.870 -0.230 0.000 1.077 280 L CA 2.653 57.177 54.840 -0.526 0.000 0.747 280 L CB -0.829 40.748 42.059 -0.803 0.000 0.896 280 L HN 0.617 nan 8.230 nan 0.000 0.432 281 Q N -0.958 118.777 119.800 -0.108 0.000 2.135 281 Q HA -0.284 4.057 4.340 0.002 0.000 0.204 281 Q C 2.138 178.121 176.000 -0.027 0.000 0.981 281 Q CA 2.113 57.893 55.803 -0.039 0.000 0.856 281 Q CB -0.127 28.620 28.738 0.015 0.000 0.902 281 Q HN 0.698 nan 8.270 nan 0.000 0.425 282 Q N -0.005 119.786 119.800 -0.016 0.000 2.096 282 Q HA -0.182 4.158 4.340 0.002 0.000 0.204 282 Q C 2.246 178.240 176.000 -0.010 0.000 0.982 282 Q CA 1.458 57.262 55.803 0.002 0.000 0.850 282 Q CB -0.118 28.634 28.738 0.023 0.000 0.901 282 Q HN 0.443 nan 8.270 nan 0.000 0.422 283 L N -0.236 120.967 121.223 -0.033 0.000 2.056 283 L HA -0.164 4.177 4.340 0.002 0.000 0.207 283 L C 2.385 179.224 176.870 -0.052 0.000 1.078 283 L CA 0.663 55.477 54.840 -0.043 0.000 0.749 283 L CB -0.435 41.588 42.059 -0.060 0.000 0.901 283 L HN 0.086 nan 8.230 nan 0.000 0.433 284 V N -0.584 119.291 119.914 -0.066 0.000 2.287 284 V HA -0.268 3.853 4.120 0.002 0.000 0.248 284 V C 2.442 178.523 176.094 -0.021 0.000 1.053 284 V CA 1.610 63.879 62.300 -0.052 0.000 1.027 284 V CB -0.256 31.534 31.823 -0.055 0.000 0.646 284 V HN 0.189 nan 8.190 nan 0.000 0.447 285 V N 0.215 120.123 119.914 -0.010 0.000 2.287 285 V HA -0.285 3.836 4.120 0.002 0.000 0.248 285 V C 2.709 178.802 176.094 -0.002 0.000 1.053 285 V CA 2.116 64.417 62.300 0.002 0.000 1.027 285 V CB -1.159 30.670 31.823 0.009 0.000 0.646 285 V HN 0.574 nan 8.190 nan 0.000 0.447 286 A N -0.372 122.444 122.820 -0.007 0.000 1.908 286 A HA -0.204 4.117 4.320 0.002 0.000 0.218 286 A C 2.163 179.736 177.584 -0.018 0.000 1.181 286 A CA 1.715 53.746 52.037 -0.009 0.000 0.627 286 A CB -0.338 18.654 19.000 -0.014 0.000 0.818 286 A HN 0.440 nan 8.150 nan 0.000 0.445 287 K N -1.012 119.373 120.400 -0.025 0.000 2.400 287 K HA 0.003 4.324 4.320 0.002 0.000 0.194 287 K C 0.441 177.032 176.600 -0.015 0.000 1.033 287 K CA 0.508 56.779 56.287 -0.027 0.000 1.021 287 K CB -0.507 31.968 32.500 -0.040 0.000 0.808 287 K HN 0.533 nan 8.250 nan 0.000 0.505 288 N N 2.210 120.904 118.700 -0.010 0.000 2.714 288 N HA -0.181 4.560 4.740 0.002 0.000 0.252 288 N C -1.422 174.087 175.510 -0.002 0.000 1.014 288 N CA 0.653 53.701 53.050 -0.002 0.000 0.735 288 N CB -0.569 37.917 38.487 -0.000 0.000 0.924 288 N HN 0.159 nan 8.380 nan 0.000 0.540 289 E N -0.679 119.516 120.200 -0.009 0.000 2.287 289 E HA 0.474 4.824 4.350 0.002 0.000 0.274 289 E C -0.401 176.183 176.600 -0.027 0.000 0.896 289 E CA -0.431 55.960 56.400 -0.014 0.000 0.788 289 E CB 1.385 31.070 29.700 -0.025 0.000 1.244 289 E HN 0.377 nan 8.360 nan 0.000 0.408 290 A N 2.086 124.901 122.820 -0.008 0.000 2.520 290 A HA 0.509 4.830 4.320 0.002 0.000 0.235 290 A C 0.048 177.540 177.584 -0.153 0.000 1.065 290 A CA 0.458 52.471 52.037 -0.039 0.000 0.764 290 A CB 0.333 19.355 19.000 0.037 0.000 1.002 290 A HN 0.582 nan 8.150 nan 0.000 0.502 291 A N 1.090 123.792 122.820 -0.197 0.000 2.356 291 A HA 0.742 5.063 4.320 0.002 0.000 0.323 291 A C -0.668 176.773 177.584 -0.238 0.000 1.119 291 A CA -0.580 51.331 52.037 -0.210 0.000 0.790 291 A CB 0.497 19.401 19.000 -0.161 0.000 1.273 291 A HN 0.640 nan 8.150 nan 0.000 0.452 292 F N 0.919 120.822 119.950 -0.080 0.000 2.429 292 F HA 0.406 4.935 4.527 0.003 0.000 0.348 292 F C 0.694 176.423 175.800 -0.119 0.000 1.109 292 F CA -0.061 57.907 58.000 -0.054 0.000 1.232 292 F CB 0.607 39.665 39.000 0.096 0.000 1.157 292 F HN 0.360 nan 8.300 nan 0.000 0.564 293 L N 1.629 122.898 121.223 0.077 0.000 2.448 293 L HA 0.288 4.629 4.340 0.002 0.000 0.258 293 L C 1.358 178.293 176.870 0.110 0.000 1.104 293 L CA -0.378 54.418 54.840 -0.073 0.000 0.800 293 L CB 0.940 42.748 42.059 -0.418 0.000 1.241 293 L HN 0.702 nan 8.230 nan 0.000 0.472 294 S N -0.748 115.008 115.700 0.093 0.000 2.489 294 S HA 0.067 4.538 4.470 0.002 0.000 0.228 294 S C 0.553 175.296 174.600 0.238 0.000 0.995 294 S CA 0.064 58.385 58.200 0.201 0.000 0.934 294 S CB -0.130 63.167 63.200 0.161 0.000 0.771 294 S HN 0.425 nan 8.310 nan 0.000 0.522 295 M N 2.738 122.401 119.600 0.105 0.000 2.249 295 M HA 0.499 4.980 4.480 0.002 0.000 0.351 295 M C 0.215 176.594 176.300 0.131 0.000 1.180 295 M CA 0.160 55.512 55.300 0.087 0.000 1.127 295 M CB 1.576 34.169 32.600 -0.011 0.000 1.546 295 M HN 0.342 nan 8.290 nan 0.000 0.461 296 T N -2.619 111.997 114.554 0.103 0.000 2.883 296 T HA 0.574 4.925 4.350 0.002 0.000 0.301 296 T C -0.787 173.707 174.700 -0.344 0.000 1.158 296 T CA -0.969 61.092 62.100 -0.066 0.000 1.007 296 T CB 1.507 70.205 68.868 -0.283 0.000 1.186 296 T HN 0.747 nan 8.240 nan 0.000 0.499 297 D N 0.505 120.425 120.400 -0.801 0.000 2.755 297 D HA 0.230 4.871 4.640 0.002 0.000 0.257 297 D C 0.936 176.984 176.300 -0.420 0.000 1.291 297 D CA -0.503 53.019 54.000 -0.796 0.000 0.836 297 D CB 0.095 40.097 40.800 -1.329 0.000 1.059 297 D HN 0.355 nan 8.370 nan 0.000 0.486 298 S N 0.445 115.968 115.700 -0.296 0.000 2.382 298 S HA -0.150 4.321 4.470 0.002 0.000 0.228 298 S C 1.659 176.173 174.600 -0.143 0.000 1.027 298 S CA 0.906 58.989 58.200 -0.195 0.000 0.991 298 S CB 0.149 63.253 63.200 -0.160 0.000 0.823 298 S HN 0.435 nan 8.310 nan 0.000 0.469 299 K N 0.635 120.956 120.400 -0.132 0.000 1.991 299 K HA -0.013 4.308 4.320 0.002 0.000 0.207 299 K C -0.250 176.292 176.600 -0.096 0.000 1.045 299 K CA 1.074 57.306 56.287 -0.091 0.000 0.937 299 K CB 0.072 32.532 32.500 -0.066 0.000 0.720 299 K HN 0.176 nan 8.250 nan 0.000 0.438 300 T N 1.678 116.159 114.554 -0.122 0.000 2.864 300 T HA 0.105 4.455 4.350 0.002 0.000 0.299 300 T C -1.400 173.202 174.700 -0.163 0.000 1.011 300 T CA -0.623 61.410 62.100 -0.113 0.000 0.975 300 T CB 1.551 70.371 68.868 -0.081 0.000 0.962 300 T HN 0.149 nan 8.240 nan 0.000 0.448 301 E N 2.005 122.115 120.200 -0.150 0.000 2.652 301 E HA 0.268 4.619 4.350 0.002 0.000 0.255 301 E C 1.415 177.922 176.600 -0.155 0.000 0.952 301 E CA 1.748 58.045 56.400 -0.171 0.000 0.947 301 E CB -0.349 29.283 29.700 -0.114 0.000 0.912 301 E HN 0.917 nan 8.360 nan 0.000 0.489 302 G N 4.299 112.979 108.800 -0.200 0.000 2.217 302 G HA2 -0.302 3.659 3.960 0.002 0.000 0.246 302 G HA3 -0.302 3.659 3.960 0.002 0.000 0.246 302 G C -0.088 174.781 174.900 -0.053 0.000 0.990 302 G CA 0.391 45.434 45.100 -0.095 0.000 0.627 302 G HN 0.497 nan 8.290 nan 0.000 0.522 303 K N 0.592 120.903 120.400 -0.147 0.000 2.414 303 K HA 0.538 4.859 4.320 0.002 0.000 0.251 303 K C -0.739 175.781 176.600 -0.132 0.000 1.037 303 K CA -0.649 55.605 56.287 -0.055 0.000 0.980 303 K CB 0.672 33.144 32.500 -0.046 0.000 1.280 303 K HN 0.099 nan 8.250 nan 0.000 0.451 304 F N 1.743 121.711 119.950 0.029 0.000 2.443 304 F HA 0.137 4.666 4.527 0.002 0.000 0.353 304 F C 1.316 177.079 175.800 -0.060 0.000 1.101 304 F CA 0.136 58.150 58.000 0.023 0.000 1.226 304 F CB 1.119 40.211 39.000 0.154 0.000 1.140 304 F HN 0.393 nan 8.300 nan 0.000 0.557 305 T N -0.049 114.522 114.554 0.028 0.000 2.906 305 T HA 0.556 4.907 4.350 0.002 0.000 0.295 305 T C -0.804 173.831 174.700 -0.108 0.000 1.075 305 T CA -0.934 61.123 62.100 -0.071 0.000 1.005 305 T CB 0.918 69.786 68.868 0.000 0.000 1.136 305 T HN 0.239 nan 8.240 nan 0.000 0.498 306 Y N 1.323 121.693 120.300 0.116 0.000 2.385 306 Y HA 0.282 4.833 4.550 0.001 0.000 0.346 306 Y C -1.232 174.712 175.900 0.074 0.000 1.270 306 Y CA -1.677 56.478 58.100 0.092 0.000 1.472 306 Y CB -0.310 38.197 38.460 0.079 0.000 1.354 306 Y HN 0.451 nan 8.280 nan 0.000 0.611 307 P HA -0.186 nan 4.420 nan 0.000 0.218 307 P C 1.348 178.716 177.300 0.113 0.000 1.146 307 P CA 2.362 65.548 63.100 0.143 0.000 0.813 307 P CB -0.180 31.584 31.700 0.108 0.000 0.778 308 T N -5.294 109.340 114.554 0.134 0.000 2.995 308 T HA 0.144 4.495 4.350 0.002 0.000 0.269 308 T C 1.660 176.420 174.700 0.100 0.000 1.091 308 T CA 1.166 63.325 62.100 0.099 0.000 1.128 308 T CB -0.851 68.070 68.868 0.089 0.000 0.891 308 T HN 0.254 nan 8.240 nan 0.000 0.492 309 G N 0.887 109.763 108.800 0.126 0.000 2.201 309 G HA2 -0.217 3.744 3.960 0.002 0.000 0.212 309 G HA3 -0.217 3.744 3.960 0.002 0.000 0.212 309 G C -0.161 174.808 174.900 0.114 0.000 0.994 309 G CA 0.086 45.241 45.100 0.093 0.000 0.644 309 G HN 0.857 nan 8.290 nan 0.000 0.508 310 E N 1.532 121.845 120.200 0.188 0.000 2.384 310 E HA 0.471 4.822 4.350 0.002 0.000 0.266 310 E C 0.581 177.316 176.600 0.225 0.000 1.012 310 E CA 0.101 56.641 56.400 0.233 0.000 0.901 310 E CB 0.318 30.203 29.700 0.308 0.000 0.967 310 E HN 0.243 nan 8.360 nan 0.000 0.435 311 S N 3.489 119.282 115.700 0.156 0.000 2.579 311 S HA 0.106 4.577 4.470 0.002 0.000 0.275 311 S C 0.335 175.007 174.600 0.120 0.000 1.345 311 S CA -0.607 57.651 58.200 0.096 0.000 1.031 311 S CB 0.358 63.617 63.200 0.098 0.000 0.892 311 S HN 0.425 nan 8.310 nan 0.000 0.529 312 L N 2.230 123.449 121.223 -0.006 0.000 2.525 312 L HA 0.040 4.381 4.340 0.002 0.000 0.278 312 L C 1.412 178.431 176.870 0.249 0.000 1.218 312 L CA -0.298 54.563 54.840 0.036 0.000 0.878 312 L CB -0.016 42.072 42.059 0.048 0.000 1.127 312 L HN 0.670 nan 8.230 nan 0.000 0.492 313 V N 0.817 120.978 119.914 0.412 0.000 3.621 313 V HA 0.195 4.316 4.120 0.002 0.000 0.285 313 V C -0.161 176.110 176.094 0.295 0.000 1.346 313 V CA 0.092 62.570 62.300 0.297 0.000 1.104 313 V CB -0.451 31.526 31.823 0.258 0.000 0.913 313 V HN 0.707 nan 8.190 nan 0.000 0.432 314 Y N 0.709 121.105 120.300 0.160 0.000 2.521 314 Y HA 0.671 5.222 4.550 0.001 0.000 0.332 314 Y C -0.790 175.046 175.900 -0.106 0.000 1.121 314 Y CA -0.127 57.993 58.100 0.033 0.000 1.037 314 Y CB 1.854 40.356 38.460 0.070 0.000 1.330 314 Y HN 0.243 nan 8.280 nan 0.000 0.452 315 S N 3.278 118.215 115.700 -1.272 0.000 2.556 315 S HA 0.500 4.971 4.470 0.002 0.000 0.271 315 S C -1.615 171.717 174.600 -2.113 0.000 1.135 315 S CA -0.919 56.221 58.200 -1.766 0.000 0.858 315 S CB 1.908 64.503 63.200 -1.009 0.000 1.114 315 S HN 0.664 nan 8.310 nan 0.000 0.468 316 N N 0.489 117.651 118.700 -2.563 0.000 2.646 316 N HA 0.319 5.059 4.740 0.002 0.000 0.303 316 N C -1.738 173.186 175.510 -0.977 0.000 1.921 316 N CA -0.554 51.604 53.050 -1.487 0.000 0.872 316 N CB 0.064 37.873 38.487 -1.130 0.000 1.327 316 N HN 0.728 nan 8.380 nan 0.000 0.492 317 W N 1.720 122.681 121.300 -0.566 0.000 2.264 317 W HA 0.370 5.031 4.660 0.001 0.000 0.331 317 W C 1.144 177.590 176.519 -0.122 0.000 1.364 317 W CA -0.763 56.447 57.345 -0.225 0.000 1.253 317 W CB 0.495 29.849 29.460 -0.177 0.000 1.215 317 W HN 0.200 nan 8.180 nan 0.000 0.561 318 A N 5.536 128.514 122.820 0.264 0.000 2.466 318 A HA 0.234 4.555 4.320 0.002 0.000 0.238 318 A C -2.113 175.561 177.584 0.151 0.000 1.074 318 A CA -1.129 51.031 52.037 0.204 0.000 0.774 318 A CB -0.524 18.652 19.000 0.294 0.000 1.015 318 A HN 0.412 nan 8.150 nan 0.000 0.498 319 P HA 0.234 nan 4.420 nan 0.000 0.262 319 P C 1.026 178.350 177.300 0.039 0.000 1.182 319 P CA 1.921 65.050 63.100 0.049 0.000 0.761 319 P CB 0.534 32.254 31.700 0.033 0.000 0.795 320 G N 1.367 110.169 108.800 0.003 0.000 2.199 320 G HA2 -0.190 3.771 3.960 0.002 0.000 0.254 320 G HA3 -0.190 3.771 3.960 0.002 0.000 0.254 320 G C 0.087 174.953 174.900 -0.058 0.000 0.982 320 G CA -0.233 44.854 45.100 -0.022 0.000 0.632 320 G HN 0.526 nan 8.290 nan 0.000 0.529 321 E N 1.354 121.521 120.200 -0.055 0.000 2.222 321 E HA 0.490 4.841 4.350 0.002 0.000 0.272 321 E C -2.384 173.873 176.600 -0.571 0.000 0.982 321 E CA -1.893 54.413 56.400 -0.156 0.000 0.842 321 E CB 1.702 31.454 29.700 0.087 0.000 1.144 321 E HN 0.248 nan 8.360 nan 0.000 0.397 322 P HA 0.111 nan 4.420 nan 0.000 0.275 322 P C -0.018 177.121 177.300 -0.270 0.000 1.227 322 P CA -0.195 62.519 63.100 -0.643 0.000 0.781 322 P CB 0.619 31.824 31.700 -0.825 0.000 0.906 323 N N 0.311 118.942 118.700 -0.116 0.000 2.159 323 N HA -0.007 4.734 4.740 0.002 0.000 0.217 323 N C -0.002 175.495 175.510 -0.021 0.000 1.223 323 N CA -0.207 52.807 53.050 -0.059 0.000 0.896 323 N CB -0.753 37.715 38.487 -0.031 0.000 1.064 323 N HN 0.242 nan 8.380 nan 0.000 0.518 324 D N 0.879 121.280 120.400 0.003 0.000 2.704 324 D HA -0.237 4.404 4.640 0.002 0.000 0.232 324 D C -1.003 175.305 176.300 0.014 0.000 1.183 324 D CA 0.682 54.693 54.000 0.017 0.000 0.647 324 D CB -1.182 39.615 40.800 -0.005 0.000 1.013 324 D HN 0.405 nan 8.370 nan 0.000 0.415 325 D N -0.150 120.266 120.400 0.027 0.000 2.487 325 D HA 0.370 5.011 4.640 0.002 0.000 0.243 325 D C 1.669 177.983 176.300 0.024 0.000 1.154 325 D CA 1.715 55.730 54.000 0.026 0.000 0.876 325 D CB 0.101 40.925 40.800 0.040 0.000 1.161 325 D HN 0.530 nan 8.370 nan 0.000 0.478 326 G N 2.633 111.442 108.800 0.015 0.000 2.162 326 G HA2 -0.202 3.759 3.960 0.002 0.000 0.260 326 G HA3 -0.202 3.759 3.960 0.002 0.000 0.260 326 G C 1.054 175.958 174.900 0.006 0.000 0.976 326 G CA 0.485 45.592 45.100 0.012 0.000 0.655 326 G HN 1.580 nan 8.290 nan 0.000 0.533 327 G N -1.217 107.584 108.800 0.002 0.000 2.153 327 G HA2 0.099 4.060 3.960 0.002 0.000 0.252 327 G HA3 0.099 4.060 3.960 0.002 0.000 0.252 327 G C 0.690 175.585 174.900 -0.009 0.000 0.994 327 G CA 1.603 46.699 45.100 -0.007 0.000 0.698 327 G HN 2.447 nan 8.290 nan 0.000 0.521 328 S N -1.327 114.374 115.700 0.002 0.000 2.801 328 S HA 0.474 4.944 4.470 0.002 0.000 0.236 328 S C -0.453 174.156 174.600 0.014 0.000 0.852 328 S CA -0.338 57.862 58.200 -0.000 0.000 1.089 328 S CB 0.519 63.721 63.200 0.004 0.000 1.376 328 S HN 0.405 nan 8.310 nan 0.000 0.470 329 E N 1.106 121.321 120.200 0.025 0.000 2.149 329 E HA 0.334 4.685 4.350 0.002 0.000 0.255 329 E C -0.906 175.736 176.600 0.070 0.000 0.888 329 E CA -0.459 55.980 56.400 0.063 0.000 0.742 329 E CB 1.123 30.880 29.700 0.095 0.000 1.164 329 E HN 0.199 nan 8.360 nan 0.000 0.422 330 D N 1.036 121.443 120.400 0.012 0.000 2.469 330 D HA 0.110 4.751 4.640 0.002 0.000 0.213 330 D C -0.012 176.264 176.300 -0.041 0.000 1.135 330 D CA 0.094 54.052 54.000 -0.069 0.000 0.834 330 D CB 0.445 41.139 40.800 -0.177 0.000 1.009 330 D HN 0.257 nan 8.370 nan 0.000 0.507 331 c N -0.015 118.583 118.600 -0.003 0.000 2.531 331 c HA 0.749 5.320 4.570 0.002 0.000 0.369 331 c C 0.029 174.229 174.090 0.183 0.000 1.258 331 c CA -0.650 55.631 56.329 -0.081 0.000 1.876 331 c CB 2.140 44.419 42.510 -0.384 0.000 2.256 331 c HN -0.093 nan 8.230 nan 0.000 0.510 332 V N 1.574 121.571 119.914 0.138 0.000 2.577 332 V HA 0.441 4.561 4.120 0.002 0.000 0.303 332 V C -0.432 175.666 176.094 0.006 0.000 1.042 332 V CA -0.428 61.885 62.300 0.023 0.000 0.872 332 V CB 1.588 33.257 31.823 -0.256 0.000 0.998 332 V HN 0.991 nan 8.190 nan 0.000 0.423 333 E N 4.830 124.942 120.200 -0.146 0.000 2.202 333 E HA 0.739 5.090 4.350 0.002 0.000 0.272 333 E C -0.994 175.286 176.600 -0.532 0.000 0.951 333 E CA -0.803 55.401 56.400 -0.328 0.000 0.813 333 E CB 3.105 32.584 29.700 -0.368 0.000 1.151 333 E HN 0.625 nan 8.360 nan 0.000 0.398 334 I N 2.997 123.284 120.570 -0.472 0.000 2.354 334 I HA 0.333 4.503 4.170 0.002 0.000 0.292 334 I C -1.145 174.836 176.117 -0.227 0.000 0.989 334 I CA -0.931 60.150 61.300 -0.366 0.000 1.188 334 I CB 0.465 38.298 38.000 -0.278 0.000 1.342 334 I HN 0.518 nan 8.210 nan 0.000 0.457 335 F N 3.706 123.671 119.950 0.024 0.000 2.368 335 F HA 0.227 4.756 4.527 0.002 0.000 0.308 335 F C 2.091 177.892 175.800 0.003 0.000 1.198 335 F CA -0.466 57.538 58.000 0.008 0.000 1.130 335 F CB 0.423 39.442 39.000 0.031 0.000 1.300 335 F HN 0.568 nan 8.300 nan 0.000 0.537 336 T N -2.427 112.260 114.554 0.223 0.000 2.962 336 T HA -0.177 4.174 4.350 0.002 0.000 0.270 336 T C 1.082 175.842 174.700 0.099 0.000 1.088 336 T CA 1.231 63.393 62.100 0.104 0.000 1.127 336 T CB -0.673 68.229 68.868 0.057 0.000 0.883 336 T HN 0.560 nan 8.240 nan 0.000 0.493 337 N N 1.390 120.174 118.700 0.140 0.000 2.398 337 N HA 0.217 4.958 4.740 0.002 0.000 0.188 337 N C 1.555 177.143 175.510 0.131 0.000 1.122 337 N CA 0.585 53.702 53.050 0.111 0.000 0.866 337 N CB -0.538 38.004 38.487 0.091 0.000 0.970 337 N HN 0.609 nan 8.380 nan 0.000 0.462 338 G N -0.456 108.440 108.800 0.160 0.000 2.179 338 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 338 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 338 G C -0.041 174.988 174.900 0.216 0.000 0.977 338 G CA 0.333 45.529 45.100 0.160 0.000 0.641 338 G HN 0.388 nan 8.290 nan 0.000 0.533 339 K N -0.417 120.126 120.400 0.237 0.000 2.126 339 K HA 0.441 4.762 4.320 0.002 0.000 0.257 339 K C -0.065 176.707 176.600 0.287 0.000 1.007 339 K CA -0.339 56.078 56.287 0.217 0.000 0.928 339 K CB 0.664 33.318 32.500 0.258 0.000 1.013 339 K HN 0.202 nan 8.250 nan 0.000 0.473 340 W N 0.573 121.773 121.300 -0.167 0.000 2.578 340 W HA 0.345 5.007 4.660 0.003 0.000 0.346 340 W C 0.294 176.751 176.519 -0.103 0.000 1.075 340 W CA -0.785 56.361 57.345 -0.332 0.000 1.233 340 W CB 0.281 29.367 29.460 -0.622 0.000 1.358 340 W HN 0.519 nan 8.180 nan 0.000 0.574 341 N N 1.562 120.276 118.700 0.023 0.000 2.336 341 N HA 0.166 4.906 4.740 0.002 0.000 0.290 341 N C -1.408 174.222 175.510 0.199 0.000 1.058 341 N CA -0.506 52.643 53.050 0.166 0.000 0.865 341 N CB 1.297 39.802 38.487 0.030 0.000 1.581 341 N HN 0.346 nan 8.380 nan 0.000 0.480 342 D N 1.438 121.998 120.400 0.267 0.000 2.382 342 D HA 0.355 4.996 4.640 0.002 0.000 0.245 342 D C -0.264 176.136 176.300 0.166 0.000 1.120 342 D CA 0.037 54.168 54.000 0.219 0.000 0.890 342 D CB 1.247 42.184 40.800 0.228 0.000 1.201 342 D HN 0.483 nan 8.370 nan 0.000 0.433 343 R N 0.559 121.166 120.500 0.178 0.000 2.707 343 R HA 0.614 4.955 4.340 0.002 0.000 0.272 343 R C -1.399 175.004 176.300 0.173 0.000 1.011 343 R CA -0.676 55.524 56.100 0.166 0.000 0.893 343 R CB 1.691 32.088 30.300 0.161 0.000 1.233 343 R HN 0.551 nan 8.270 nan 0.000 0.464 344 A N 2.029 124.935 122.820 0.142 0.000 2.546 344 A HA 0.095 4.416 4.320 0.002 0.000 0.243 344 A C 0.970 178.654 177.584 0.167 0.000 1.063 344 A CA 0.039 52.145 52.037 0.114 0.000 0.757 344 A CB -0.375 18.682 19.000 0.095 0.000 0.991 344 A HN 0.973 nan 8.150 nan 0.000 0.503 345 c N 2.435 121.064 118.600 0.049 0.000 2.419 345 c HA -0.038 4.533 4.570 0.002 0.000 0.283 345 c C 2.614 176.778 174.090 0.124 0.000 1.373 345 c CA 0.945 57.251 56.329 -0.038 0.000 1.781 345 c CB -1.461 40.921 42.510 -0.212 0.000 1.886 345 c HN 1.004 nan 8.230 nan 0.000 0.520 346 G N 0.262 109.142 108.800 0.134 0.000 2.484 346 G HA2 -0.056 3.905 3.960 0.002 0.000 0.218 346 G HA3 -0.056 3.905 3.960 0.002 0.000 0.218 346 G C 0.658 175.676 174.900 0.198 0.000 1.130 346 G CA 0.338 45.525 45.100 0.145 0.000 0.784 346 G HN 0.487 nan 8.290 nan 0.000 0.543 347 E N 0.595 120.950 120.200 0.258 0.000 2.408 347 E HA 0.212 4.563 4.350 0.002 0.000 0.259 347 E C -0.133 176.633 176.600 0.278 0.000 1.110 347 E CA 0.158 56.689 56.400 0.219 0.000 0.929 347 E CB 0.784 30.583 29.700 0.166 0.000 0.971 347 E HN 0.218 nan 8.360 nan 0.000 0.438 348 K N 2.543 123.026 120.400 0.138 0.000 2.234 348 K HA 0.369 4.690 4.320 0.002 0.000 0.277 348 K C 0.154 176.722 176.600 -0.054 0.000 1.038 348 K CA -0.615 55.745 56.287 0.123 0.000 0.888 348 K CB 1.197 33.758 32.500 0.102 0.000 1.091 348 K HN 0.110 nan 8.250 nan 0.000 0.467 349 R N 1.570 121.975 120.500 -0.160 0.000 2.867 349 R HA 0.353 4.694 4.340 0.002 0.000 0.268 349 R C -0.718 175.506 176.300 -0.127 0.000 1.014 349 R CA -1.387 54.501 56.100 -0.353 0.000 0.946 349 R CB 0.878 30.560 30.300 -1.029 0.000 1.208 349 R HN 0.432 nan 8.270 nan 0.000 0.477 350 L N 1.292 122.438 121.223 -0.128 0.000 2.540 350 L HA 0.037 4.378 4.340 0.002 0.000 0.276 350 L C -0.537 176.296 176.870 -0.061 0.000 1.212 350 L CA 0.380 55.173 54.840 -0.078 0.000 0.893 350 L CB 0.538 42.541 42.059 -0.095 0.000 1.138 350 L HN 0.260 nan 8.230 nan 0.000 0.491 351 V N 6.529 126.388 119.914 -0.092 0.000 2.408 351 V HA 0.332 4.453 4.120 0.002 0.000 0.267 351 V C -0.138 175.882 176.094 -0.124 0.000 1.047 351 V CA -0.403 61.842 62.300 -0.091 0.000 0.937 351 V CB 1.032 32.761 31.823 -0.157 0.000 0.999 351 V HN 0.543 nan 8.190 nan 0.000 0.472 352 V N 4.731 124.605 119.914 -0.066 0.000 2.525 352 V HA 0.420 4.541 4.120 0.002 0.000 0.299 352 V C -0.113 175.977 176.094 -0.008 0.000 1.034 352 V CA -0.507 61.767 62.300 -0.043 0.000 0.863 352 V CB 1.692 33.464 31.823 -0.085 0.000 0.999 352 V HN 0.936 nan 8.190 nan 0.000 0.423 353 c N 3.740 122.349 118.600 0.014 0.000 2.399 353 c HA 0.761 5.332 4.570 0.002 0.000 0.348 353 c C 0.249 174.280 174.090 -0.098 0.000 1.183 353 c CA -0.720 55.533 56.329 -0.127 0.000 2.023 353 c CB 1.175 43.511 42.510 -0.291 0.000 2.361 353 c HN 1.016 nan 8.230 nan 0.000 0.521 354 E N 0.632 120.649 120.200 -0.306 0.000 2.212 354 E HA 0.780 5.131 4.350 0.002 0.000 0.268 354 E C -1.620 174.585 176.600 -0.658 0.000 0.902 354 E CA -0.317 55.900 56.400 -0.305 0.000 0.779 354 E CB 1.300 30.880 29.700 -0.200 0.000 1.172 354 E HN 0.524 nan 8.360 nan 0.000 0.409 355 F N 0.000 119.892 119.950 -0.097 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.957 58.000 -0.071 0.000 1.383 355 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574