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 2rib_1_A DATA FIRST_RESID 206 DATA SEQUENCE SLRQQVEALQ GQVQHLQAAF SQYKKVELFP NGQSVGEKIF KTAGFVKPFT DATA SEQUENCE EAQLLcTQAG GQLASPRSAA ENAALQQLVV AKNEAAFLSM TDSKTEGKFT DATA SEQUENCE YPTGESLVYS NWAPGEPNDD GGSEDcVEIF TNGKWNDRAc GEKRLVVcEF 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 206 S HA 0.000 nan 4.470 nan 0.000 0.327 206 S C 0.000 174.595 174.600 -0.008 0.000 1.055 206 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 206 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 207 L N 2.648 123.866 121.223 -0.008 0.000 2.083 207 L HA 0.320 4.662 4.340 0.004 0.000 0.209 207 L C 2.561 179.425 176.870 -0.011 0.000 1.083 207 L CA 2.088 56.923 54.840 -0.009 0.000 0.752 207 L CB -0.624 41.429 42.059 -0.009 0.000 0.899 207 L HN 0.476 nan 8.230 nan 0.000 0.433 208 R N -1.356 119.139 120.500 -0.010 0.000 2.092 208 R HA -0.144 4.198 4.340 0.004 0.000 0.231 208 R C 2.193 178.486 176.300 -0.012 0.000 1.119 208 R CA 1.164 57.257 56.100 -0.011 0.000 0.970 208 R CB -0.020 30.274 30.300 -0.009 0.000 0.864 208 R HN 0.456 nan 8.270 nan 0.000 0.440 209 Q N 0.434 120.227 119.800 -0.011 0.000 2.084 209 Q HA -0.196 4.147 4.340 0.004 0.000 0.202 209 Q C 2.048 178.039 176.000 -0.015 0.000 0.978 209 Q CA 1.585 57.381 55.803 -0.012 0.000 0.844 209 Q CB -0.173 28.559 28.738 -0.009 0.000 0.898 209 Q HN 0.540 nan 8.270 nan 0.000 0.426 210 Q N -0.101 119.691 119.800 -0.014 0.000 2.084 210 Q HA -0.101 4.241 4.340 0.004 0.000 0.202 210 Q C 2.285 178.272 176.000 -0.021 0.000 0.978 210 Q CA 1.448 57.241 55.803 -0.016 0.000 0.844 210 Q CB -0.095 28.635 28.738 -0.014 0.000 0.898 210 Q HN 0.156 nan 8.270 nan 0.000 0.426 211 V N 1.065 120.967 119.914 -0.020 0.000 2.332 211 V HA -0.269 3.853 4.120 0.004 0.000 0.248 211 V C 2.180 178.257 176.094 -0.029 0.000 1.055 211 V CA 2.069 64.356 62.300 -0.023 0.000 1.038 211 V CB -0.525 31.286 31.823 -0.019 0.000 0.651 211 V HN 0.344 nan 8.190 nan 0.000 0.450 212 E N 0.725 120.909 120.200 -0.027 0.000 2.077 212 E HA -0.167 4.185 4.350 0.004 0.000 0.193 212 E C 2.134 178.708 176.600 -0.044 0.000 0.989 212 E CA 1.687 58.069 56.400 -0.031 0.000 0.800 212 E CB -0.466 29.220 29.700 -0.024 0.000 0.746 212 E HN 0.515 nan 8.360 nan 0.000 0.452 213 A N 0.258 123.056 122.820 -0.038 0.000 1.873 213 A HA -0.091 4.231 4.320 0.004 0.000 0.215 213 A C 2.171 179.721 177.584 -0.057 0.000 1.186 213 A CA 1.367 53.377 52.037 -0.044 0.000 0.616 213 A CB -0.786 18.197 19.000 -0.027 0.000 0.823 213 A HN 0.372 nan 8.150 nan 0.000 0.442 214 L N -0.156 121.040 121.223 -0.045 0.000 2.131 214 L HA -0.155 4.188 4.340 0.004 0.000 0.210 214 L C 2.464 179.297 176.870 -0.061 0.000 1.092 214 L CA 2.419 57.232 54.840 -0.046 0.000 0.759 214 L CB -0.573 41.465 42.059 -0.034 0.000 0.903 214 L HN 0.621 nan 8.230 nan 0.000 0.435 215 Q N -1.340 118.421 119.800 -0.065 0.000 2.230 215 Q HA -0.087 4.255 4.340 0.004 0.000 0.202 215 Q C 2.021 177.949 176.000 -0.121 0.000 0.963 215 Q CA 1.232 56.992 55.803 -0.071 0.000 0.866 215 Q CB -0.257 28.448 28.738 -0.054 0.000 0.931 215 Q HN 0.564 nan 8.270 nan 0.000 0.452 216 G N 0.322 109.023 108.800 -0.165 0.000 2.402 216 G HA2 -0.260 3.702 3.960 0.004 0.000 0.216 216 G HA3 -0.260 3.702 3.960 0.004 0.000 0.216 216 G C 1.239 175.853 174.900 -0.476 0.000 1.162 216 G CA 0.553 45.453 45.100 -0.332 0.000 0.777 216 G HN 0.353 nan 8.290 nan 0.000 0.539 217 Q N -0.261 119.399 119.800 -0.234 0.000 2.119 217 Q HA -0.041 4.302 4.340 0.004 0.000 0.201 217 Q C 2.854 178.824 176.000 -0.049 0.000 0.972 217 Q CA 1.156 56.895 55.803 -0.107 0.000 0.847 217 Q CB -0.164 28.552 28.738 -0.037 0.000 0.903 217 Q HN 0.393 nan 8.270 nan 0.000 0.433 218 V N 1.017 120.893 119.914 -0.063 0.000 2.358 218 V HA -0.256 3.866 4.120 0.004 0.000 0.246 218 V C 2.052 178.143 176.094 -0.005 0.000 1.047 218 V CA 1.731 64.013 62.300 -0.030 0.000 1.035 218 V CB -0.409 31.392 31.823 -0.037 0.000 0.658 218 V HN 0.374 nan 8.190 nan 0.000 0.452 219 Q N -1.145 118.633 119.800 -0.036 0.000 2.230 219 Q HA -0.158 4.184 4.340 0.004 0.000 0.202 219 Q C 2.090 178.161 176.000 0.119 0.000 0.963 219 Q CA 1.396 57.209 55.803 0.016 0.000 0.866 219 Q CB -0.153 28.574 28.738 -0.017 0.000 0.931 219 Q HN 0.768 nan 8.270 nan 0.000 0.452 220 H N -0.345 118.740 119.070 0.026 0.000 2.395 220 H HA -0.093 4.465 4.556 0.003 0.000 0.299 220 H C 2.030 177.386 175.328 0.047 0.000 1.070 220 H CA 0.559 56.627 56.048 0.033 0.000 1.356 220 H CB 0.300 30.077 29.762 0.024 0.000 1.401 220 H HN 0.105 nan 8.280 nan 0.000 0.524 221 L N 1.263 122.586 121.223 0.165 0.000 2.046 221 L HA -0.180 4.162 4.340 0.004 0.000 0.208 221 L C 2.125 179.083 176.870 0.147 0.000 1.077 221 L CA 1.537 56.445 54.840 0.114 0.000 0.747 221 L CB -0.430 41.658 42.059 0.048 0.000 0.896 221 L HN 0.220 nan 8.230 nan 0.000 0.432 222 Q N -0.902 118.977 119.800 0.131 0.000 2.084 222 Q HA -0.181 4.161 4.340 0.004 0.000 0.202 222 Q C 2.236 178.351 176.000 0.192 0.000 0.978 222 Q CA 1.615 57.518 55.803 0.167 0.000 0.844 222 Q CB -0.303 28.501 28.738 0.110 0.000 0.898 222 Q HN 0.696 nan 8.270 nan 0.000 0.426 223 A N 0.992 123.904 122.820 0.153 0.000 1.873 223 A HA -0.116 4.206 4.320 0.004 0.000 0.215 223 A C 2.281 179.944 177.584 0.132 0.000 1.186 223 A CA 1.590 53.701 52.037 0.123 0.000 0.616 223 A CB -0.790 18.273 19.000 0.106 0.000 0.823 223 A HN 0.402 nan 8.150 nan 0.000 0.442 224 A N -1.170 121.747 122.820 0.161 0.000 1.877 224 A HA -0.041 4.281 4.320 0.004 0.000 0.216 224 A C 2.061 179.806 177.584 0.269 0.000 1.186 224 A CA 1.658 53.817 52.037 0.203 0.000 0.620 224 A CB -0.756 18.338 19.000 0.157 0.000 0.822 224 A HN 0.684 nan 8.150 nan 0.000 0.443 225 F N 0.955 120.963 119.950 0.098 0.000 2.134 225 F HA -0.141 4.389 4.527 0.004 0.000 0.299 225 F C 2.682 178.549 175.800 0.111 0.000 1.097 225 F CA 1.716 59.769 58.000 0.088 0.000 1.264 225 F CB -0.557 38.464 39.000 0.036 0.000 1.001 225 F HN 0.232 nan 8.300 nan 0.000 0.479 226 S N -0.459 115.224 115.700 -0.028 0.000 2.382 226 S HA -0.275 4.197 4.470 0.004 0.000 0.228 226 S C 2.165 176.686 174.600 -0.133 0.000 1.027 226 S CA 1.586 59.709 58.200 -0.129 0.000 0.991 226 S CB -0.588 62.619 63.200 0.012 0.000 0.823 226 S HN 0.716 nan 8.310 nan 0.000 0.469 227 Q N -1.074 118.701 119.800 -0.042 0.000 2.046 227 Q HA -0.136 4.207 4.340 0.004 0.000 0.200 227 Q C 1.700 177.620 176.000 -0.133 0.000 0.975 227 Q CA 1.650 57.410 55.803 -0.071 0.000 0.836 227 Q CB -0.335 28.383 28.738 -0.033 0.000 0.896 227 Q HN 0.715 nan 8.270 nan 0.000 0.428 228 Y N 0.859 121.072 120.300 -0.145 0.000 2.333 228 Y HA -0.153 4.399 4.550 0.004 0.000 0.290 228 Y C 2.327 178.102 175.900 -0.208 0.000 1.144 228 Y CA 1.487 59.505 58.100 -0.137 0.000 1.228 228 Y CB 0.013 38.422 38.460 -0.086 0.000 0.985 228 Y HN 0.127 nan 8.280 nan 0.000 0.542 229 K N 0.536 120.787 120.400 -0.249 0.000 2.057 229 K HA -0.157 4.165 4.320 0.004 0.000 0.206 229 K C 1.907 178.422 176.600 -0.141 0.000 1.050 229 K CA 1.247 57.358 56.287 -0.295 0.000 0.935 229 K CB 0.018 32.213 32.500 -0.508 0.000 0.715 229 K HN 0.176 nan 8.250 nan 0.000 0.439 230 K N 0.219 120.543 120.400 -0.127 0.000 2.057 230 K HA -0.102 4.220 4.320 0.004 0.000 0.207 230 K C 2.008 178.588 176.600 -0.033 0.000 1.049 230 K CA 1.376 57.620 56.287 -0.071 0.000 0.931 230 K CB -0.076 32.373 32.500 -0.085 0.000 0.714 230 K HN -0.003 nan 8.250 nan 0.000 0.440 231 V N 1.644 121.512 119.914 -0.077 0.000 2.343 231 V HA -0.248 3.874 4.120 0.004 0.000 0.247 231 V C 2.364 178.476 176.094 0.030 0.000 1.051 231 V CA 2.082 64.356 62.300 -0.043 0.000 1.036 231 V CB -0.448 31.270 31.823 -0.174 0.000 0.654 231 V HN 0.365 nan 8.190 nan 0.000 0.451 232 E N 0.688 120.890 120.200 0.003 0.000 2.085 232 E HA -0.208 4.144 4.350 0.004 0.000 0.194 232 E C 1.911 178.526 176.600 0.024 0.000 0.994 232 E CA 1.650 58.060 56.400 0.015 0.000 0.801 232 E CB -0.410 29.287 29.700 -0.005 0.000 0.743 232 E HN 0.598 nan 8.360 nan 0.000 0.453 233 L N -0.358 120.887 121.223 0.037 0.000 2.478 233 L HA 0.080 4.423 4.340 0.004 0.000 0.223 233 L C 0.600 177.526 176.870 0.095 0.000 1.140 233 L CA -0.270 54.604 54.840 0.056 0.000 0.842 233 L CB -0.181 41.911 42.059 0.055 0.000 0.953 233 L HN 0.103 nan 8.230 nan 0.000 0.452 234 F N 3.377 123.313 119.950 -0.024 0.000 2.411 234 F HA 0.338 4.867 4.527 0.002 0.000 0.355 234 F C -1.648 174.143 175.800 -0.015 0.000 1.117 234 F CA -2.397 55.591 58.000 -0.020 0.000 1.139 234 F CB 0.924 39.905 39.000 -0.032 0.000 1.120 234 F HN -0.177 nan 8.300 nan 0.000 0.493 235 P HA 0.176 nan 4.420 nan 0.000 0.291 235 P C -0.498 176.646 177.300 -0.259 0.000 1.388 235 P CA 0.195 62.873 63.100 -0.703 0.000 1.061 235 P CB 0.470 31.540 31.700 -1.050 0.000 1.534 236 N N 0.388 118.987 118.700 -0.168 0.000 2.235 236 N HA 0.161 4.903 4.740 0.004 0.000 0.209 236 N C 0.846 176.351 175.510 -0.008 0.000 1.122 236 N CA 0.340 53.340 53.050 -0.082 0.000 0.845 236 N CB 1.118 39.556 38.487 -0.082 0.000 1.004 236 N HN 0.199 nan 8.380 nan 0.000 0.499 237 G N -0.313 108.500 108.800 0.020 0.000 2.630 237 G HA2 0.602 4.564 3.960 0.004 0.000 0.296 237 G HA3 0.602 4.564 3.960 0.004 0.000 0.296 237 G C -1.130 173.833 174.900 0.104 0.000 1.285 237 G CA -0.218 44.931 45.100 0.080 0.000 0.958 237 G HN -0.150 nan 8.290 nan 0.000 0.479 238 Q N -0.046 119.848 119.800 0.155 0.000 2.284 238 Q HA 0.441 4.783 4.340 0.004 0.000 0.269 238 Q C -0.855 175.235 176.000 0.150 0.000 1.026 238 Q CA -0.632 55.270 55.803 0.164 0.000 0.831 238 Q CB 2.042 30.910 28.738 0.217 0.000 1.322 238 Q HN 0.821 nan 8.270 nan 0.000 0.419 239 S N -0.011 115.742 115.700 0.088 0.000 2.475 239 S HA 0.793 5.265 4.470 0.004 0.000 0.298 239 S C -0.449 174.173 174.600 0.037 0.000 1.119 239 S CA -0.763 57.457 58.200 0.035 0.000 1.085 239 S CB 2.030 65.241 63.200 0.019 0.000 1.028 239 S HN 0.358 nan 8.310 nan 0.000 0.489 240 V N 3.461 123.373 119.914 -0.004 0.000 2.567 240 V HA 0.681 4.803 4.120 0.004 0.000 0.298 240 V C 0.658 176.734 176.094 -0.031 0.000 1.047 240 V CA 0.876 63.182 62.300 0.010 0.000 0.880 240 V CB 0.602 32.464 31.823 0.066 0.000 1.009 240 V HN 1.912 nan 8.190 nan 0.000 0.429 241 G N 6.108 114.898 108.800 -0.017 0.000 2.583 241 G HA2 -0.273 3.689 3.960 0.004 0.000 0.292 241 G HA3 -0.273 3.689 3.960 0.004 0.000 0.292 241 G C 0.375 175.258 174.900 -0.029 0.000 1.203 241 G CA 0.747 45.832 45.100 -0.024 0.000 0.987 241 G HN 0.930 nan 8.290 nan 0.000 0.554 242 E N 0.818 120.995 120.200 -0.040 0.000 2.463 242 E HA 0.172 4.524 4.350 0.004 0.000 0.193 242 E C 0.941 177.506 176.600 -0.059 0.000 1.041 242 E CA 0.136 56.516 56.400 -0.032 0.000 0.879 242 E CB 0.411 30.097 29.700 -0.024 0.000 0.997 242 E HN 0.436 nan 8.360 nan 0.000 0.478 243 K N 1.524 121.856 120.400 -0.114 0.000 2.123 243 K HA 0.430 4.753 4.320 0.004 0.000 0.259 243 K C -0.878 175.578 176.600 -0.238 0.000 0.960 243 K CA -0.387 55.773 56.287 -0.213 0.000 0.872 243 K CB 0.957 33.247 32.500 -0.349 0.000 1.079 243 K HN -0.091 nan 8.250 nan 0.000 0.440 244 I N 4.097 124.529 120.570 -0.230 0.000 2.466 244 I HA 0.291 4.463 4.170 0.004 0.000 0.289 244 I C -1.105 174.931 176.117 -0.136 0.000 1.026 244 I CA -0.858 60.374 61.300 -0.114 0.000 1.078 244 I CB 1.246 39.282 38.000 0.059 0.000 1.249 244 I HN 0.489 nan 8.210 nan 0.000 0.429 245 F N 5.194 125.198 119.950 0.091 0.000 2.422 245 F HA 0.576 5.104 4.527 0.002 0.000 0.333 245 F C 0.222 176.082 175.800 0.099 0.000 1.095 245 F CA -0.654 57.385 58.000 0.065 0.000 1.038 245 F CB 1.471 40.484 39.000 0.021 0.000 1.156 245 F HN 0.261 nan 8.300 nan 0.000 0.483 246 K N 1.242 121.835 120.400 0.323 0.000 2.553 246 K HA 0.351 4.673 4.320 0.004 0.000 0.250 246 K C -1.028 175.647 176.600 0.124 0.000 0.953 246 K CA -0.479 55.935 56.287 0.212 0.000 0.800 246 K CB 1.914 34.558 32.500 0.240 0.000 1.243 246 K HN 0.687 nan 8.250 nan 0.000 0.435 247 T N 1.773 116.345 114.554 0.029 0.000 2.909 247 T HA 0.449 4.801 4.350 0.004 0.000 0.286 247 T C 0.942 175.561 174.700 -0.136 0.000 1.002 247 T CA 0.034 62.097 62.100 -0.062 0.000 1.074 247 T CB 1.296 70.114 68.868 -0.083 0.000 0.984 247 T HN 0.648 nan 8.240 nan 0.000 0.495 248 A N 2.455 125.096 122.820 -0.298 0.000 2.169 248 A HA 0.434 4.756 4.320 0.004 0.000 0.212 248 A C 1.867 179.127 177.584 -0.540 0.000 1.153 248 A CA 0.936 52.657 52.037 -0.527 0.000 0.756 248 A CB -0.918 17.440 19.000 -1.069 0.000 0.813 248 A HN 1.867 nan 8.150 nan 0.000 0.471 249 G N -1.914 106.671 108.800 -0.359 0.000 2.179 249 G HA2 -0.244 3.718 3.960 0.004 0.000 0.260 249 G HA3 -0.244 3.718 3.960 0.004 0.000 0.260 249 G C 0.052 174.929 174.900 -0.038 0.000 0.977 249 G CA 0.611 45.617 45.100 -0.157 0.000 0.641 249 G HN 1.393 nan 8.290 nan 0.000 0.533 250 F N -1.150 118.806 119.950 0.010 0.000 2.664 250 F HA 0.846 5.376 4.527 0.005 0.000 0.317 250 F C -0.045 175.765 175.800 0.017 0.000 1.108 250 F CA -1.775 56.231 58.000 0.011 0.000 0.957 250 F CB 0.982 39.990 39.000 0.014 0.000 1.365 250 F HN 0.591 nan 8.300 nan 0.000 0.475 251 V N -0.308 119.824 119.914 0.363 0.000 2.713 251 V HA 0.871 4.993 4.120 0.004 0.000 0.307 251 V C -0.763 175.509 176.094 0.297 0.000 1.052 251 V CA -0.738 61.706 62.300 0.241 0.000 0.967 251 V CB 1.560 33.452 31.823 0.115 0.000 1.019 251 V HN 0.877 nan 8.190 nan 0.000 0.459 252 K N 2.326 122.884 120.400 0.262 0.000 2.575 252 K HA 0.569 4.891 4.320 0.004 0.000 0.279 252 K C -3.111 173.671 176.600 0.304 0.000 0.969 252 K CA -1.699 54.734 56.287 0.244 0.000 0.868 252 K CB 2.382 35.037 32.500 0.258 0.000 1.457 252 K HN 0.437 nan 8.250 nan 0.000 0.426 253 P HA 0.153 nan 4.420 nan 0.000 0.272 253 P C 0.626 178.053 177.300 0.211 0.000 1.240 253 P CA -0.386 62.897 63.100 0.305 0.000 0.791 253 P CB 0.345 32.150 31.700 0.175 0.000 0.978 254 F N 1.400 121.247 119.950 -0.171 0.000 2.043 254 F HA -0.289 4.240 4.527 0.003 0.000 0.297 254 F C 2.061 177.726 175.800 -0.226 0.000 1.121 254 F CA 2.460 60.122 58.000 -0.563 0.000 1.199 254 F CB -1.247 37.249 39.000 -0.838 0.000 0.968 254 F HN 0.209 nan 8.300 nan 0.000 0.478 255 T N 0.228 114.724 114.554 -0.097 0.000 2.699 255 T HA -0.244 4.109 4.350 0.004 0.000 0.268 255 T C 1.722 176.315 174.700 -0.178 0.000 1.036 255 T CA 1.979 63.991 62.100 -0.147 0.000 1.147 255 T CB -0.421 68.455 68.868 0.013 0.000 0.862 255 T HN 0.453 nan 8.240 nan 0.000 0.446 256 E N 0.909 121.059 120.200 -0.083 0.000 2.106 256 E HA 0.016 4.368 4.350 0.004 0.000 0.192 256 E C 2.586 179.156 176.600 -0.050 0.000 0.984 256 E CA 0.844 57.222 56.400 -0.036 0.000 0.806 256 E CB -0.197 29.519 29.700 0.027 0.000 0.750 256 E HN 0.491 nan 8.360 nan 0.000 0.458 257 A N 1.446 124.215 122.820 -0.084 0.000 1.898 257 A HA -0.256 4.066 4.320 0.004 0.000 0.216 257 A C 2.155 179.618 177.584 -0.202 0.000 1.181 257 A CA 1.533 53.526 52.037 -0.073 0.000 0.620 257 A CB -0.491 18.502 19.000 -0.011 0.000 0.819 257 A HN 0.209 nan 8.150 nan 0.000 0.442 258 Q N -0.920 118.618 119.800 -0.437 0.000 2.084 258 Q HA -0.185 4.157 4.340 0.004 0.000 0.202 258 Q C 1.978 177.845 176.000 -0.221 0.000 0.978 258 Q CA 1.734 57.268 55.803 -0.448 0.000 0.844 258 Q CB -0.227 28.063 28.738 -0.747 0.000 0.898 258 Q HN 0.521 nan 8.270 nan 0.000 0.426 259 L N 0.528 121.651 121.223 -0.167 0.000 2.093 259 L HA -0.131 4.212 4.340 0.004 0.000 0.208 259 L C 2.032 178.881 176.870 -0.034 0.000 1.085 259 L CA 1.442 56.234 54.840 -0.079 0.000 0.755 259 L CB -0.409 41.618 42.059 -0.053 0.000 0.904 259 L HN 0.299 nan 8.230 nan 0.000 0.435 260 L N -1.639 119.574 121.223 -0.017 0.000 2.012 260 L HA -0.304 4.038 4.340 0.004 0.000 0.210 260 L C 2.591 179.481 176.870 0.032 0.000 1.073 260 L CA 1.602 56.464 54.840 0.037 0.000 0.748 260 L CB -0.766 41.344 42.059 0.085 0.000 0.891 260 L HN 0.382 nan 8.230 nan 0.000 0.431 261 c N -0.644 117.943 118.600 -0.022 0.000 2.453 261 c HA -0.153 4.419 4.570 0.004 0.000 0.277 261 c C 3.090 177.163 174.090 -0.028 0.000 1.262 261 c CA 1.391 57.692 56.329 -0.047 0.000 1.718 261 c CB -1.131 41.295 42.510 -0.140 0.000 2.031 261 c HN 0.677 nan 8.230 nan 0.000 0.480 262 T N -0.334 114.195 114.554 -0.041 0.000 2.746 262 T HA -0.241 4.111 4.350 0.004 0.000 0.267 262 T C 1.582 176.294 174.700 0.021 0.000 1.039 262 T CA 1.512 63.600 62.100 -0.019 0.000 1.142 262 T CB -0.571 68.278 68.868 -0.032 0.000 0.866 262 T HN 0.654 nan 8.240 nan 0.000 0.444 263 Q N 1.052 120.868 119.800 0.026 0.000 2.291 263 Q HA 0.176 4.518 4.340 0.004 0.000 0.205 263 Q C 2.426 178.470 176.000 0.073 0.000 0.970 263 Q CA 1.125 56.953 55.803 0.042 0.000 0.876 263 Q CB -0.311 28.448 28.738 0.036 0.000 0.935 263 Q HN 0.754 nan 8.270 nan 0.000 0.455 264 A N -0.087 122.803 122.820 0.116 0.000 2.251 264 A HA 0.319 4.641 4.320 0.004 0.000 0.209 264 A C 1.427 179.168 177.584 0.261 0.000 1.187 264 A CA 0.695 52.847 52.037 0.192 0.000 0.823 264 A CB -0.145 19.038 19.000 0.304 0.000 0.846 264 A HN 0.426 nan 8.150 nan 0.000 0.486 265 G N -2.510 106.398 108.800 0.181 0.000 2.141 265 G HA2 0.030 3.992 3.960 0.004 0.000 0.242 265 G HA3 0.030 3.992 3.960 0.004 0.000 0.242 265 G C 0.673 175.691 174.900 0.197 0.000 0.982 265 G CA 0.408 45.610 45.100 0.170 0.000 0.662 265 G HN 1.448 nan 8.290 nan 0.000 0.527 266 G N -0.993 107.866 108.800 0.098 0.000 3.247 266 G HA2 0.900 4.862 3.960 0.004 0.000 0.199 266 G HA3 0.900 4.862 3.960 0.004 0.000 0.199 266 G C -0.422 174.349 174.900 -0.215 0.000 1.172 266 G CA 0.485 45.458 45.100 -0.212 0.000 0.844 266 G HN 1.297 nan 8.290 nan 0.000 0.619 267 Q N -1.491 118.117 119.800 -0.320 0.000 2.685 267 Q HA 0.575 4.917 4.340 0.004 0.000 0.301 267 Q C -1.275 174.612 176.000 -0.187 0.000 0.924 267 Q CA -0.954 54.738 55.803 -0.185 0.000 0.755 267 Q CB 1.387 30.064 28.738 -0.102 0.000 1.470 267 Q HN 0.406 nan 8.270 nan 0.000 0.434 268 L N 1.531 122.690 121.223 -0.107 0.000 2.483 268 L HA 0.350 4.692 4.340 0.004 0.000 0.276 268 L C 0.463 177.337 176.870 0.007 0.000 1.213 268 L CA -0.071 54.734 54.840 -0.059 0.000 0.843 268 L CB 0.507 42.546 42.059 -0.035 0.000 1.107 268 L HN 0.885 nan 8.230 nan 0.000 0.487 269 A N 2.501 125.351 122.820 0.051 0.000 2.580 269 A HA 0.131 4.453 4.320 0.004 0.000 0.244 269 A C 0.302 177.966 177.584 0.134 0.000 1.045 269 A CA 0.309 52.451 52.037 0.175 0.000 0.761 269 A CB -0.155 18.838 19.000 -0.013 0.000 0.962 269 A HN 0.647 nan 8.150 nan 0.000 0.512 270 S N 5.086 120.931 115.700 0.240 0.000 2.112 270 S HA 0.345 4.817 4.470 0.004 0.000 0.151 270 S C -2.776 171.982 174.600 0.264 0.000 1.723 270 S CA -0.788 57.533 58.200 0.202 0.000 1.263 270 S CB 0.839 64.120 63.200 0.134 0.000 1.194 270 S HN 0.716 nan 8.310 nan 0.000 0.419 271 P HA 0.169 nan 4.420 nan 0.000 0.266 271 P C -0.232 177.290 177.300 0.370 0.000 1.215 271 P CA -0.119 63.193 63.100 0.353 0.000 0.763 271 P CB 0.636 32.555 31.700 0.365 0.000 0.806 272 R N 1.331 121.926 120.500 0.158 0.000 2.509 272 R HA 0.226 4.569 4.340 0.004 0.000 0.300 272 R C 0.511 176.742 176.300 -0.116 0.000 0.985 272 R CA -0.037 56.144 56.100 0.135 0.000 1.092 272 R CB 0.354 30.674 30.300 0.034 0.000 1.237 272 R HN 0.646 nan 8.270 nan 0.000 0.546 273 S N -2.488 112.899 115.700 -0.522 0.000 2.611 273 S HA 0.456 4.928 4.470 0.004 0.000 0.268 273 S C 0.479 174.457 174.600 -1.036 0.000 1.156 273 S CA -0.443 57.291 58.200 -0.777 0.000 0.817 273 S CB 1.301 64.329 63.200 -0.286 0.000 1.122 273 S HN -0.043 nan 8.310 nan 0.000 0.466 274 A N 1.090 123.493 122.820 -0.695 0.000 1.933 274 A HA 0.271 4.593 4.320 0.004 0.000 0.218 274 A C 2.314 179.806 177.584 -0.153 0.000 1.175 274 A CA 2.201 54.055 52.037 -0.305 0.000 0.628 274 A CB -1.635 17.320 19.000 -0.074 0.000 0.814 274 A HN 1.642 nan 8.150 nan 0.000 0.444 275 A N -0.119 122.624 122.820 -0.128 0.000 1.877 275 A HA -0.178 4.145 4.320 0.004 0.000 0.216 275 A C 1.940 179.527 177.584 0.005 0.000 1.186 275 A CA 1.608 53.619 52.037 -0.043 0.000 0.620 275 A CB -0.542 18.438 19.000 -0.034 0.000 0.822 275 A HN 0.632 nan 8.150 nan 0.000 0.443 276 E N -0.630 119.568 120.200 -0.003 0.000 2.106 276 E HA -0.207 4.145 4.350 0.004 0.000 0.192 276 E C 1.923 178.619 176.600 0.161 0.000 0.984 276 E CA 1.205 57.702 56.400 0.161 0.000 0.806 276 E CB -0.255 29.549 29.700 0.173 0.000 0.750 276 E HN 0.687 nan 8.360 nan 0.000 0.458 277 N N 0.715 119.446 118.700 0.052 0.000 2.166 277 N HA -0.140 4.602 4.740 0.004 0.000 0.186 277 N C 1.676 177.220 175.510 0.057 0.000 1.019 277 N CA 1.362 54.479 53.050 0.111 0.000 0.856 277 N CB -0.030 38.595 38.487 0.231 0.000 0.993 277 N HN 0.140 nan 8.380 nan 0.000 0.426 278 A N 0.185 123.033 122.820 0.045 0.000 1.898 278 A HA 0.070 4.392 4.320 0.004 0.000 0.216 278 A C 2.293 179.898 177.584 0.035 0.000 1.181 278 A CA 1.699 53.759 52.037 0.038 0.000 0.620 278 A CB -1.121 17.898 19.000 0.032 0.000 0.819 278 A HN 0.406 nan 8.150 nan 0.000 0.442 279 A N -0.415 122.446 122.820 0.068 0.000 1.902 279 A HA -0.031 4.292 4.320 0.004 0.000 0.217 279 A C 2.125 179.715 177.584 0.009 0.000 1.181 279 A CA 1.729 53.828 52.037 0.104 0.000 0.623 279 A CB -0.631 18.513 19.000 0.239 0.000 0.818 279 A HN 0.732 nan 8.150 nan 0.000 0.443 280 L N -0.103 121.006 121.223 -0.189 0.000 2.083 280 L HA -0.180 4.162 4.340 0.004 0.000 0.209 280 L C 2.444 179.183 176.870 -0.218 0.000 1.083 280 L CA 2.590 57.127 54.840 -0.504 0.000 0.752 280 L CB -0.757 40.802 42.059 -0.834 0.000 0.899 280 L HN 0.605 nan 8.230 nan 0.000 0.433 281 Q N -0.963 118.778 119.800 -0.099 0.000 2.135 281 Q HA -0.269 4.073 4.340 0.004 0.000 0.204 281 Q C 2.149 178.137 176.000 -0.020 0.000 0.981 281 Q CA 1.922 57.706 55.803 -0.031 0.000 0.856 281 Q CB -0.085 28.664 28.738 0.019 0.000 0.902 281 Q HN 0.693 nan 8.270 nan 0.000 0.425 282 Q N -0.041 119.752 119.800 -0.012 0.000 2.096 282 Q HA -0.164 4.178 4.340 0.004 0.000 0.204 282 Q C 2.194 178.191 176.000 -0.005 0.000 0.982 282 Q CA 1.358 57.164 55.803 0.006 0.000 0.850 282 Q CB -0.044 28.710 28.738 0.027 0.000 0.901 282 Q HN 0.433 nan 8.270 nan 0.000 0.422 283 L N -0.304 120.902 121.223 -0.028 0.000 2.072 283 L HA -0.148 4.194 4.340 0.004 0.000 0.205 283 L C 2.325 179.169 176.870 -0.043 0.000 1.079 283 L CA 0.622 55.441 54.840 -0.035 0.000 0.752 283 L CB -0.333 41.696 42.059 -0.050 0.000 0.906 283 L HN 0.093 nan 8.230 nan 0.000 0.436 284 V N -0.708 119.173 119.914 -0.054 0.000 2.343 284 V HA -0.238 3.885 4.120 0.004 0.000 0.247 284 V C 2.405 178.491 176.094 -0.013 0.000 1.051 284 V CA 1.377 63.653 62.300 -0.040 0.000 1.036 284 V CB -0.162 31.637 31.823 -0.039 0.000 0.654 284 V HN 0.189 nan 8.190 nan 0.000 0.451 285 V N 0.248 120.159 119.914 -0.004 0.000 2.307 285 V HA -0.233 3.889 4.120 0.004 0.000 0.245 285 V C 2.700 178.794 176.094 0.001 0.000 1.045 285 V CA 2.002 64.306 62.300 0.007 0.000 1.024 285 V CB -1.045 30.785 31.823 0.013 0.000 0.651 285 V HN 0.558 nan 8.190 nan 0.000 0.449 286 A N -0.668 122.149 122.820 -0.004 0.000 1.933 286 A HA -0.177 4.145 4.320 0.004 0.000 0.218 286 A C 2.206 179.780 177.584 -0.017 0.000 1.175 286 A CA 1.523 53.556 52.037 -0.008 0.000 0.628 286 A CB -0.294 18.699 19.000 -0.012 0.000 0.814 286 A HN 0.412 nan 8.150 nan 0.000 0.444 287 K N -1.226 119.161 120.400 -0.022 0.000 2.400 287 K HA -0.007 4.316 4.320 0.004 0.000 0.194 287 K C 0.387 176.979 176.600 -0.013 0.000 1.033 287 K CA 0.543 56.815 56.287 -0.024 0.000 1.021 287 K CB -0.239 32.240 32.500 -0.035 0.000 0.808 287 K HN 0.523 nan 8.250 nan 0.000 0.505 288 N N 2.079 120.775 118.700 -0.007 0.000 2.740 288 N HA -0.168 4.574 4.740 0.004 0.000 0.248 288 N C -1.448 174.062 175.510 0.001 0.000 1.062 288 N CA 0.648 53.698 53.050 -0.000 0.000 0.704 288 N CB -0.547 37.940 38.487 -0.000 0.000 0.968 288 N HN 0.102 nan 8.380 nan 0.000 0.547 289 E N -0.607 119.591 120.200 -0.003 0.000 2.287 289 E HA 0.509 4.862 4.350 0.004 0.000 0.274 289 E C -0.394 176.197 176.600 -0.016 0.000 0.896 289 E CA -0.358 56.038 56.400 -0.007 0.000 0.788 289 E CB 1.347 31.037 29.700 -0.016 0.000 1.244 289 E HN 0.381 nan 8.360 nan 0.000 0.408 290 A N 2.074 124.895 122.820 0.002 0.000 2.531 290 A HA 0.530 4.852 4.320 0.004 0.000 0.236 290 A C 0.051 177.558 177.584 -0.128 0.000 1.062 290 A CA 0.476 52.504 52.037 -0.015 0.000 0.760 290 A CB 0.299 19.335 19.000 0.059 0.000 0.995 290 A HN 0.574 nan 8.150 nan 0.000 0.501 291 A N 1.324 124.045 122.820 -0.165 0.000 2.380 291 A HA 0.760 5.082 4.320 0.004 0.000 0.315 291 A C -0.699 176.773 177.584 -0.187 0.000 1.101 291 A CA -0.572 51.358 52.037 -0.178 0.000 0.771 291 A CB 0.559 19.485 19.000 -0.124 0.000 1.287 291 A HN 0.646 nan 8.150 nan 0.000 0.436 292 F N 0.676 120.587 119.950 -0.065 0.000 2.389 292 F HA 0.486 5.016 4.527 0.004 0.000 0.337 292 F C 0.604 176.349 175.800 -0.092 0.000 1.112 292 F CA -0.145 57.834 58.000 -0.036 0.000 1.192 292 F CB 0.757 39.822 39.000 0.109 0.000 1.185 292 F HN 0.358 nan 8.300 nan 0.000 0.552 293 L N 1.165 122.459 121.223 0.118 0.000 2.347 293 L HA 0.341 4.683 4.340 0.004 0.000 0.268 293 L C 1.211 178.150 176.870 0.116 0.000 1.019 293 L CA -0.472 54.333 54.840 -0.058 0.000 0.806 293 L CB 1.471 43.294 42.059 -0.393 0.000 1.339 293 L HN 0.674 nan 8.230 nan 0.000 0.463 294 S N -0.810 114.951 115.700 0.101 0.000 2.496 294 S HA 0.085 4.557 4.470 0.004 0.000 0.224 294 S C 0.573 175.309 174.600 0.226 0.000 0.996 294 S CA -0.079 58.248 58.200 0.210 0.000 0.927 294 S CB -0.117 63.179 63.200 0.160 0.000 0.774 294 S HN 0.413 nan 8.310 nan 0.000 0.524 295 M N 2.987 122.645 119.600 0.098 0.000 2.233 295 M HA 0.462 4.944 4.480 0.004 0.000 0.350 295 M C 0.342 176.706 176.300 0.106 0.000 1.176 295 M CA 0.290 55.634 55.300 0.074 0.000 1.150 295 M CB 1.151 33.742 32.600 -0.015 0.000 1.530 295 M HN 0.381 nan 8.290 nan 0.000 0.459 296 T N -2.476 112.128 114.554 0.083 0.000 2.843 296 T HA 0.638 4.991 4.350 0.004 0.000 0.302 296 T C -0.930 173.588 174.700 -0.304 0.000 1.232 296 T CA -0.953 61.111 62.100 -0.060 0.000 1.009 296 T CB 1.639 70.343 68.868 -0.275 0.000 1.254 296 T HN 0.747 nan 8.240 nan 0.000 0.504 297 D N 0.037 120.026 120.400 -0.684 0.000 2.788 297 D HA 0.246 4.889 4.640 0.004 0.000 0.289 297 D C 0.822 176.870 176.300 -0.420 0.000 1.340 297 D CA -0.511 53.035 54.000 -0.756 0.000 0.831 297 D CB 0.094 40.040 40.800 -1.423 0.000 1.103 297 D HN 0.349 nan 8.370 nan 0.000 0.476 298 S N 0.401 115.930 115.700 -0.286 0.000 2.402 298 S HA -0.129 4.343 4.470 0.004 0.000 0.229 298 S C 1.664 176.180 174.600 -0.140 0.000 1.021 298 S CA 0.813 58.900 58.200 -0.188 0.000 0.974 298 S CB 0.209 63.321 63.200 -0.147 0.000 0.800 298 S HN 0.411 nan 8.310 nan 0.000 0.484 299 K N 0.678 121.000 120.400 -0.131 0.000 2.044 299 K HA 0.006 4.329 4.320 0.004 0.000 0.204 299 K C -0.304 176.238 176.600 -0.097 0.000 1.049 299 K CA 1.013 57.245 56.287 -0.091 0.000 0.945 299 K CB 0.186 32.645 32.500 -0.067 0.000 0.724 299 K HN 0.157 nan 8.250 nan 0.000 0.440 300 T N 1.706 116.183 114.554 -0.128 0.000 2.963 300 T HA 0.086 4.438 4.350 0.004 0.000 0.328 300 T C -1.479 173.118 174.700 -0.171 0.000 1.048 300 T CA -0.628 61.401 62.100 -0.118 0.000 1.033 300 T CB 1.456 70.272 68.868 -0.087 0.000 1.010 300 T HN 0.133 nan 8.240 nan 0.000 0.469 301 E N 1.964 122.069 120.200 -0.157 0.000 2.652 301 E HA 0.258 4.610 4.350 0.004 0.000 0.255 301 E C 1.422 177.921 176.600 -0.169 0.000 0.952 301 E CA 1.769 58.061 56.400 -0.180 0.000 0.947 301 E CB -0.356 29.274 29.700 -0.117 0.000 0.912 301 E HN 0.902 nan 8.360 nan 0.000 0.489 302 G N 4.219 112.885 108.800 -0.223 0.000 2.241 302 G HA2 -0.331 3.631 3.960 0.004 0.000 0.244 302 G HA3 -0.331 3.631 3.960 0.004 0.000 0.244 302 G C 0.271 175.128 174.900 -0.072 0.000 0.998 302 G CA 0.394 45.428 45.100 -0.110 0.000 0.621 302 G HN 0.609 nan 8.290 nan 0.000 0.519 303 K N 0.676 120.969 120.400 -0.178 0.000 2.414 303 K HA 0.617 4.939 4.320 0.004 0.000 0.251 303 K C -0.654 175.847 176.600 -0.166 0.000 1.037 303 K CA -0.881 55.361 56.287 -0.075 0.000 0.980 303 K CB 0.031 32.496 32.500 -0.057 0.000 1.280 303 K HN -0.005 nan 8.250 nan 0.000 0.451 304 F N 2.046 122.013 119.950 0.030 0.000 2.412 304 F HA 0.217 4.747 4.527 0.005 0.000 0.348 304 F C 1.091 176.849 175.800 -0.071 0.000 1.102 304 F CA 0.223 58.234 58.000 0.019 0.000 1.196 304 F CB 1.497 40.589 39.000 0.154 0.000 1.144 304 F HN 0.447 nan 8.300 nan 0.000 0.541 305 T N -0.459 114.102 114.554 0.011 0.000 2.883 305 T HA 0.566 4.918 4.350 0.004 0.000 0.296 305 T C -0.929 173.693 174.700 -0.130 0.000 1.117 305 T CA -0.934 61.101 62.100 -0.108 0.000 1.006 305 T CB 1.002 69.856 68.868 -0.022 0.000 1.191 305 T HN 0.237 nan 8.240 nan 0.000 0.508 306 Y N 0.956 121.320 120.300 0.106 0.000 2.281 306 Y HA 0.339 4.891 4.550 0.003 0.000 0.337 306 Y C -1.308 174.635 175.900 0.070 0.000 1.304 306 Y CA -1.830 56.322 58.100 0.087 0.000 1.465 306 Y CB -0.177 38.329 38.460 0.076 0.000 1.350 306 Y HN 0.442 nan 8.280 nan 0.000 0.575 307 P HA -0.190 nan 4.420 nan 0.000 0.218 307 P C 1.277 178.645 177.300 0.114 0.000 1.146 307 P CA 2.455 65.641 63.100 0.144 0.000 0.813 307 P CB -0.080 31.687 31.700 0.111 0.000 0.778 308 T N -5.781 108.855 114.554 0.137 0.000 3.055 308 T HA 0.186 4.539 4.350 0.004 0.000 0.265 308 T C 1.646 176.404 174.700 0.097 0.000 1.111 308 T CA 0.993 63.154 62.100 0.101 0.000 1.118 308 T CB -0.696 68.229 68.868 0.095 0.000 0.909 308 T HN 0.241 nan 8.240 nan 0.000 0.501 309 G N 1.068 109.937 108.800 0.116 0.000 2.201 309 G HA2 -0.225 3.737 3.960 0.004 0.000 0.212 309 G HA3 -0.225 3.737 3.960 0.004 0.000 0.212 309 G C -0.129 174.830 174.900 0.098 0.000 0.994 309 G CA 0.092 45.241 45.100 0.081 0.000 0.644 309 G HN 0.897 nan 8.290 nan 0.000 0.508 310 E N 1.441 121.741 120.200 0.168 0.000 2.392 310 E HA 0.499 4.851 4.350 0.004 0.000 0.264 310 E C 0.445 177.153 176.600 0.180 0.000 1.024 310 E CA 0.110 56.633 56.400 0.205 0.000 0.903 310 E CB 0.378 30.252 29.700 0.290 0.000 0.963 310 E HN 0.183 nan 8.360 nan 0.000 0.432 311 S N 3.046 118.826 115.700 0.133 0.000 2.593 311 S HA 0.173 4.645 4.470 0.004 0.000 0.269 311 S C 0.251 174.902 174.600 0.086 0.000 1.334 311 S CA -0.686 57.557 58.200 0.072 0.000 1.015 311 S CB 0.430 63.681 63.200 0.084 0.000 0.912 311 S HN 0.417 nan 8.310 nan 0.000 0.541 312 L N 2.181 123.392 121.223 -0.020 0.000 2.514 312 L HA 0.059 4.401 4.340 0.004 0.000 0.280 312 L C 1.260 178.269 176.870 0.231 0.000 1.223 312 L CA -0.232 54.624 54.840 0.028 0.000 0.864 312 L CB 0.103 42.195 42.059 0.056 0.000 1.118 312 L HN 0.638 nan 8.230 nan 0.000 0.494 313 V N 0.299 120.444 119.914 0.385 0.000 3.528 313 V HA 0.254 4.376 4.120 0.004 0.000 0.294 313 V C -0.284 175.992 176.094 0.303 0.000 1.404 313 V CA -0.143 62.331 62.300 0.291 0.000 1.065 313 V CB -0.388 31.595 31.823 0.267 0.000 0.904 313 V HN 0.713 nan 8.190 nan 0.000 0.435 314 Y N 0.686 121.080 120.300 0.156 0.000 2.521 314 Y HA 0.661 5.212 4.550 0.002 0.000 0.328 314 Y C -0.919 174.926 175.900 -0.091 0.000 1.151 314 Y CA -0.125 57.997 58.100 0.036 0.000 1.054 314 Y CB 1.666 40.168 38.460 0.070 0.000 1.338 314 Y HN 0.257 nan 8.280 nan 0.000 0.453 315 S N 3.202 118.094 115.700 -1.347 0.000 2.570 315 S HA 0.539 5.011 4.470 0.004 0.000 0.270 315 S C -1.574 171.762 174.600 -2.106 0.000 1.149 315 S CA -0.871 56.264 58.200 -1.776 0.000 0.837 315 S CB 1.947 64.606 63.200 -0.902 0.000 1.124 315 S HN 0.719 nan 8.310 nan 0.000 0.465 316 N N 0.110 117.288 118.700 -2.536 0.000 2.622 316 N HA 0.296 5.038 4.740 0.004 0.000 0.293 316 N C -1.715 173.180 175.510 -1.024 0.000 1.788 316 N CA -0.495 51.638 53.050 -1.528 0.000 0.860 316 N CB 0.125 37.826 38.487 -1.309 0.000 1.388 316 N HN 0.729 nan 8.380 nan 0.000 0.496 317 W N 1.680 122.640 121.300 -0.567 0.000 2.257 317 W HA 0.352 5.015 4.660 0.004 0.000 0.337 317 W C 1.158 177.605 176.519 -0.120 0.000 1.321 317 W CA -0.644 56.570 57.345 -0.217 0.000 1.267 317 W CB 0.471 29.832 29.460 -0.164 0.000 1.187 317 W HN 0.176 nan 8.180 nan 0.000 0.565 318 A N 5.009 127.994 122.820 0.274 0.000 2.346 318 A HA 0.394 4.716 4.320 0.004 0.000 0.252 318 A C -2.205 175.474 177.584 0.158 0.000 1.089 318 A CA -1.348 50.814 52.037 0.210 0.000 0.797 318 A CB -0.442 18.751 19.000 0.322 0.000 1.047 318 A HN 0.418 nan 8.150 nan 0.000 0.494 319 P HA 0.238 nan 4.420 nan 0.000 0.262 319 P C 0.918 178.250 177.300 0.054 0.000 1.182 319 P CA 2.021 65.157 63.100 0.061 0.000 0.761 319 P CB 0.508 32.233 31.700 0.042 0.000 0.795 320 G N 1.223 110.036 108.800 0.021 0.000 2.179 320 G HA2 -0.189 3.774 3.960 0.004 0.000 0.260 320 G HA3 -0.189 3.774 3.960 0.004 0.000 0.260 320 G C 0.055 174.939 174.900 -0.027 0.000 0.977 320 G CA -0.213 44.886 45.100 -0.002 0.000 0.641 320 G HN 0.515 nan 8.290 nan 0.000 0.533 321 E N 0.825 121.010 120.200 -0.024 0.000 2.221 321 E HA 0.543 4.895 4.350 0.004 0.000 0.268 321 E C -2.445 173.878 176.600 -0.462 0.000 0.933 321 E CA -1.924 54.405 56.400 -0.119 0.000 0.809 321 E CB 2.100 31.862 29.700 0.104 0.000 1.190 321 E HN 0.242 nan 8.360 nan 0.000 0.406 322 P HA 0.197 nan 4.420 nan 0.000 0.284 322 P C -0.148 176.979 177.300 -0.288 0.000 1.253 322 P CA -0.353 62.353 63.100 -0.657 0.000 0.800 322 P CB 0.756 31.816 31.700 -1.067 0.000 0.961 323 N N 0.221 118.842 118.700 -0.132 0.000 2.171 323 N HA 0.003 4.745 4.740 0.004 0.000 0.212 323 N C 0.072 175.564 175.510 -0.030 0.000 1.184 323 N CA -0.242 52.766 53.050 -0.070 0.000 0.888 323 N CB -0.693 37.772 38.487 -0.037 0.000 1.038 323 N HN 0.249 nan 8.380 nan 0.000 0.517 324 D N 1.016 121.412 120.400 -0.008 0.000 2.692 324 D HA -0.242 4.400 4.640 0.004 0.000 0.233 324 D C -0.943 175.363 176.300 0.010 0.000 1.172 324 D CA 0.710 54.718 54.000 0.013 0.000 0.636 324 D CB -1.207 39.589 40.800 -0.006 0.000 1.028 324 D HN 0.477 nan 8.370 nan 0.000 0.419 325 D N -0.380 120.032 120.400 0.020 0.000 2.458 325 D HA 0.290 4.933 4.640 0.004 0.000 0.243 325 D C 1.622 177.935 176.300 0.022 0.000 1.146 325 D CA 1.499 55.512 54.000 0.020 0.000 0.877 325 D CB 0.366 41.185 40.800 0.032 0.000 1.176 325 D HN 0.588 nan 8.370 nan 0.000 0.461 326 G N 2.547 111.356 108.800 0.015 0.000 2.225 326 G HA2 -0.262 3.700 3.960 0.004 0.000 0.254 326 G HA3 -0.262 3.700 3.960 0.004 0.000 0.254 326 G C 1.006 175.910 174.900 0.008 0.000 0.988 326 G CA 0.386 45.494 45.100 0.014 0.000 0.625 326 G HN 1.472 nan 8.290 nan 0.000 0.527 327 G N -1.219 107.583 108.800 0.003 0.000 2.157 327 G HA2 0.165 4.127 3.960 0.004 0.000 0.248 327 G HA3 0.165 4.127 3.960 0.004 0.000 0.248 327 G C 0.581 175.477 174.900 -0.007 0.000 0.979 327 G CA 1.500 46.597 45.100 -0.005 0.000 0.650 327 G HN 2.495 nan 8.290 nan 0.000 0.529 328 S N -0.942 114.759 115.700 0.002 0.000 2.680 328 S HA 0.508 4.980 4.470 0.004 0.000 0.153 328 S C -0.694 173.914 174.600 0.013 0.000 1.224 328 S CA -0.405 57.794 58.200 -0.002 0.000 1.197 328 S CB 0.582 63.782 63.200 -0.000 0.000 1.634 328 S HN 0.371 nan 8.310 nan 0.000 0.422 329 E N 1.184 121.399 120.200 0.025 0.000 2.346 329 E HA 0.288 4.640 4.350 0.004 0.000 0.239 329 E C -0.865 175.781 176.600 0.077 0.000 0.943 329 E CA -0.505 55.933 56.400 0.062 0.000 0.751 329 E CB 1.013 30.766 29.700 0.088 0.000 1.241 329 E HN 0.292 nan 8.360 nan 0.000 0.423 330 D N 0.803 121.209 120.400 0.011 0.000 2.398 330 D HA 0.078 4.721 4.640 0.004 0.000 0.210 330 D C 0.185 176.474 176.300 -0.019 0.000 1.094 330 D CA 0.113 54.079 54.000 -0.057 0.000 0.839 330 D CB 0.345 41.043 40.800 -0.170 0.000 0.963 330 D HN 0.243 nan 8.370 nan 0.000 0.506 331 c N -0.003 118.593 118.600 -0.007 0.000 2.423 331 c HA 0.725 5.297 4.570 0.004 0.000 0.378 331 c C 0.158 174.343 174.090 0.159 0.000 1.244 331 c CA -0.666 55.599 56.329 -0.107 0.000 1.978 331 c CB 2.108 44.374 42.510 -0.406 0.000 2.252 331 c HN -0.081 nan 8.230 nan 0.000 0.526 332 V N 1.394 121.377 119.914 0.115 0.000 2.656 332 V HA 0.530 4.653 4.120 0.004 0.000 0.307 332 V C -0.478 175.622 176.094 0.010 0.000 1.051 332 V CA -0.436 61.875 62.300 0.017 0.000 0.893 332 V CB 1.727 33.397 31.823 -0.256 0.000 0.999 332 V HN 1.001 nan 8.190 nan 0.000 0.426 333 E N 4.287 124.389 120.200 -0.163 0.000 2.277 333 E HA 0.754 5.106 4.350 0.004 0.000 0.266 333 E C -1.248 175.056 176.600 -0.493 0.000 0.901 333 E CA -0.848 55.371 56.400 -0.301 0.000 0.782 333 E CB 3.191 32.687 29.700 -0.341 0.000 1.228 333 E HN 0.626 nan 8.360 nan 0.000 0.424 334 I N 2.856 123.173 120.570 -0.422 0.000 2.406 334 I HA 0.366 4.538 4.170 0.004 0.000 0.290 334 I C -1.226 174.777 176.117 -0.190 0.000 0.999 334 I CA -0.968 60.136 61.300 -0.327 0.000 1.124 334 I CB 0.535 38.398 38.000 -0.229 0.000 1.289 334 I HN 0.520 nan 8.210 nan 0.000 0.441 335 F N 3.788 123.755 119.950 0.028 0.000 2.368 335 F HA 0.215 4.743 4.527 0.002 0.000 0.308 335 F C 2.133 177.935 175.800 0.004 0.000 1.198 335 F CA -0.409 57.597 58.000 0.009 0.000 1.130 335 F CB 0.390 39.408 39.000 0.029 0.000 1.300 335 F HN 0.576 nan 8.300 nan 0.000 0.537 336 T N -2.387 112.302 114.554 0.225 0.000 2.929 336 T HA -0.187 4.165 4.350 0.004 0.000 0.271 336 T C 1.027 175.788 174.700 0.100 0.000 1.085 336 T CA 1.267 63.431 62.100 0.106 0.000 1.125 336 T CB -0.714 68.188 68.868 0.057 0.000 0.874 336 T HN 0.562 nan 8.240 nan 0.000 0.494 337 N N 1.203 119.989 118.700 0.143 0.000 2.383 337 N HA 0.262 5.004 4.740 0.004 0.000 0.192 337 N C 1.527 177.113 175.510 0.126 0.000 1.141 337 N CA 0.495 53.611 53.050 0.110 0.000 0.851 337 N CB -0.426 38.117 38.487 0.092 0.000 0.976 337 N HN 0.574 nan 8.380 nan 0.000 0.465 338 G N -0.554 108.338 108.800 0.152 0.000 2.234 338 G HA2 -0.301 3.661 3.960 0.004 0.000 0.260 338 G HA3 -0.301 3.661 3.960 0.004 0.000 0.260 338 G C -0.047 174.967 174.900 0.189 0.000 0.987 338 G CA 0.330 45.517 45.100 0.145 0.000 0.625 338 G HN 0.371 nan 8.290 nan 0.000 0.532 339 K N -0.148 120.380 120.400 0.214 0.000 2.202 339 K HA 0.401 4.723 4.320 0.004 0.000 0.264 339 K C 0.062 176.799 176.600 0.227 0.000 1.010 339 K CA -0.431 55.968 56.287 0.187 0.000 0.940 339 K CB 0.531 33.184 32.500 0.254 0.000 0.983 339 K HN 0.228 nan 8.250 nan 0.000 0.475 340 W N 0.674 121.853 121.300 -0.202 0.000 2.448 340 W HA 0.337 5.000 4.660 0.005 0.000 0.339 340 W C 0.400 176.844 176.519 -0.124 0.000 1.124 340 W CA -0.697 56.436 57.345 -0.354 0.000 1.262 340 W CB 0.129 29.183 29.460 -0.677 0.000 1.251 340 W HN 0.526 nan 8.180 nan 0.000 0.597 341 N N 1.518 120.234 118.700 0.026 0.000 2.369 341 N HA 0.138 4.880 4.740 0.004 0.000 0.287 341 N C -1.531 174.082 175.510 0.172 0.000 1.067 341 N CA -0.490 52.640 53.050 0.133 0.000 0.888 341 N CB 1.224 39.666 38.487 -0.075 0.000 1.616 341 N HN 0.328 nan 8.380 nan 0.000 0.482 342 D N 1.386 121.919 120.400 0.221 0.000 2.389 342 D HA 0.308 4.951 4.640 0.004 0.000 0.247 342 D C -0.174 176.213 176.300 0.145 0.000 1.128 342 D CA -0.024 54.084 54.000 0.180 0.000 0.884 342 D CB 1.331 42.226 40.800 0.159 0.000 1.194 342 D HN 0.488 nan 8.370 nan 0.000 0.441 343 R N 0.808 121.408 120.500 0.166 0.000 2.771 343 R HA 0.629 4.971 4.340 0.004 0.000 0.274 343 R C -1.361 175.046 176.300 0.179 0.000 0.987 343 R CA -0.808 55.390 56.100 0.163 0.000 0.908 343 R CB 1.606 32.001 30.300 0.158 0.000 1.213 343 R HN 0.496 nan 8.270 nan 0.000 0.468 344 A N 2.304 125.214 122.820 0.149 0.000 2.524 344 A HA 0.118 4.441 4.320 0.004 0.000 0.250 344 A C 0.983 178.675 177.584 0.181 0.000 1.078 344 A CA -0.094 52.015 52.037 0.121 0.000 0.761 344 A CB -0.497 18.562 19.000 0.099 0.000 1.012 344 A HN 0.989 nan 8.150 nan 0.000 0.500 345 c N 2.409 121.051 118.600 0.069 0.000 2.409 345 c HA -0.076 4.496 4.570 0.004 0.000 0.284 345 c C 2.545 176.724 174.090 0.149 0.000 1.354 345 c CA 1.101 57.432 56.329 0.003 0.000 1.787 345 c CB -1.442 40.970 42.510 -0.163 0.000 1.900 345 c HN 0.994 nan 8.230 nan 0.000 0.520 346 G N 0.033 108.921 108.800 0.147 0.000 2.650 346 G HA2 -0.018 3.944 3.960 0.004 0.000 0.214 346 G HA3 -0.018 3.944 3.960 0.004 0.000 0.214 346 G C 0.619 175.639 174.900 0.199 0.000 1.136 346 G CA 0.215 45.405 45.100 0.149 0.000 0.789 346 G HN 0.474 nan 8.290 nan 0.000 0.536 347 E N 0.625 120.982 120.200 0.262 0.000 2.392 347 E HA 0.231 4.584 4.350 0.004 0.000 0.259 347 E C -0.146 176.625 176.600 0.285 0.000 1.108 347 E CA 0.127 56.659 56.400 0.220 0.000 0.916 347 E CB 0.844 30.642 29.700 0.162 0.000 0.989 347 E HN 0.191 nan 8.360 nan 0.000 0.432 348 K N 2.358 122.845 120.400 0.146 0.000 2.213 348 K HA 0.388 4.710 4.320 0.004 0.000 0.270 348 K C 0.122 176.701 176.600 -0.035 0.000 1.002 348 K CA -0.631 55.738 56.287 0.137 0.000 0.868 348 K CB 1.231 33.797 32.500 0.109 0.000 1.093 348 K HN 0.107 nan 8.250 nan 0.000 0.454 349 R N 1.612 122.041 120.500 -0.118 0.000 2.836 349 R HA 0.339 4.681 4.340 0.004 0.000 0.269 349 R C -0.808 175.438 176.300 -0.090 0.000 1.010 349 R CA -1.377 54.534 56.100 -0.315 0.000 0.930 349 R CB 0.965 30.660 30.300 -1.008 0.000 1.218 349 R HN 0.435 nan 8.270 nan 0.000 0.473 350 L N 1.409 122.575 121.223 -0.096 0.000 2.578 350 L HA 0.018 4.360 4.340 0.004 0.000 0.279 350 L C -0.529 176.326 176.870 -0.026 0.000 1.227 350 L CA 0.477 55.288 54.840 -0.047 0.000 0.900 350 L CB 0.483 42.500 42.059 -0.070 0.000 1.144 350 L HN 0.270 nan 8.230 nan 0.000 0.496 351 V N 6.572 126.453 119.914 -0.055 0.000 2.385 351 V HA 0.336 4.458 4.120 0.004 0.000 0.269 351 V C -0.103 175.929 176.094 -0.103 0.000 1.043 351 V CA -0.415 61.849 62.300 -0.059 0.000 0.906 351 V CB 1.082 32.829 31.823 -0.126 0.000 0.995 351 V HN 0.537 nan 8.190 nan 0.000 0.467 352 V N 4.867 124.752 119.914 -0.048 0.000 2.525 352 V HA 0.427 4.549 4.120 0.004 0.000 0.299 352 V C -0.112 175.978 176.094 -0.006 0.000 1.034 352 V CA -0.466 61.815 62.300 -0.032 0.000 0.863 352 V CB 1.735 33.521 31.823 -0.062 0.000 0.999 352 V HN 0.958 nan 8.190 nan 0.000 0.423 353 c N 3.713 122.312 118.600 -0.001 0.000 2.401 353 c HA 0.803 5.375 4.570 0.004 0.000 0.356 353 c C 0.156 174.143 174.090 -0.171 0.000 1.192 353 c CA -0.735 55.499 56.329 -0.157 0.000 2.028 353 c CB 1.320 43.633 42.510 -0.328 0.000 2.344 353 c HN 1.015 nan 8.230 nan 0.000 0.525 354 E N 0.390 120.340 120.200 -0.417 0.000 2.256 354 E HA 0.796 5.149 4.350 0.004 0.000 0.267 354 E C -1.677 174.480 176.600 -0.738 0.000 0.892 354 E CA -0.348 55.817 56.400 -0.391 0.000 0.775 354 E CB 1.380 30.928 29.700 -0.253 0.000 1.207 354 E HN 0.511 nan 8.360 nan 0.000 0.420 355 F N 0.000 119.882 119.950 -0.114 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 355 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574