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_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 0.047 115.744 115.700 -0.006 0.000 2.461 206 S HA 0.073 4.546 4.470 0.004 0.000 0.228 206 S C 1.654 176.250 174.600 -0.007 0.000 1.005 206 S CA 1.288 59.485 58.200 -0.006 0.000 0.942 206 S CB -0.188 63.009 63.200 -0.005 0.000 0.776 206 S HN 0.492 nan 8.310 nan 0.000 0.514 207 L N 1.904 123.122 121.223 -0.008 0.000 2.156 207 L HA 0.207 4.550 4.340 0.004 0.000 0.208 207 L C 2.776 179.640 176.870 -0.010 0.000 1.095 207 L CA 1.295 56.129 54.840 -0.009 0.000 0.770 207 L CB -0.609 41.445 42.059 -0.008 0.000 0.914 207 L HN 0.241 nan 8.230 nan 0.000 0.439 208 R N -0.881 119.613 120.500 -0.009 0.000 2.081 208 R HA -0.143 4.200 4.340 0.004 0.000 0.235 208 R C 2.004 178.297 176.300 -0.012 0.000 1.131 208 R CA 1.304 57.398 56.100 -0.010 0.000 0.960 208 R CB -0.032 30.262 30.300 -0.009 0.000 0.856 208 R HN 0.452 nan 8.270 nan 0.000 0.436 209 Q N 0.043 119.836 119.800 -0.011 0.000 2.230 209 Q HA -0.123 4.219 4.340 0.004 0.000 0.202 209 Q C 1.870 177.862 176.000 -0.013 0.000 0.963 209 Q CA 0.981 56.777 55.803 -0.011 0.000 0.866 209 Q CB -0.089 28.644 28.738 -0.008 0.000 0.931 209 Q HN 0.468 nan 8.270 nan 0.000 0.452 210 Q N 0.035 119.828 119.800 -0.013 0.000 2.124 210 Q HA -0.098 4.245 4.340 0.004 0.000 0.202 210 Q C 2.045 178.034 176.000 -0.018 0.000 0.977 210 Q CA 1.039 56.834 55.803 -0.014 0.000 0.850 210 Q CB 0.297 29.027 28.738 -0.012 0.000 0.901 210 Q HN 0.159 nan 8.270 nan 0.000 0.429 211 V N 0.416 120.319 119.914 -0.018 0.000 2.358 211 V HA -0.227 3.896 4.120 0.004 0.000 0.246 211 V C 2.060 178.138 176.094 -0.027 0.000 1.047 211 V CA 1.997 64.284 62.300 -0.022 0.000 1.035 211 V CB -0.434 31.378 31.823 -0.018 0.000 0.658 211 V HN 0.366 nan 8.190 nan 0.000 0.452 212 E N 0.584 120.769 120.200 -0.025 0.000 2.058 212 E HA -0.226 4.126 4.350 0.004 0.000 0.194 212 E C 2.162 178.738 176.600 -0.041 0.000 0.997 212 E CA 1.791 58.173 56.400 -0.030 0.000 0.801 212 E CB -0.445 29.241 29.700 -0.022 0.000 0.746 212 E HN 0.538 nan 8.360 nan 0.000 0.450 213 A N 0.168 122.968 122.820 -0.034 0.000 1.877 213 A HA -0.140 4.182 4.320 0.004 0.000 0.216 213 A C 2.157 179.711 177.584 -0.051 0.000 1.186 213 A CA 1.450 53.464 52.037 -0.038 0.000 0.620 213 A CB -0.752 18.234 19.000 -0.023 0.000 0.822 213 A HN 0.371 nan 8.150 nan 0.000 0.443 214 L N -0.288 120.910 121.223 -0.042 0.000 2.141 214 L HA -0.135 4.208 4.340 0.004 0.000 0.209 214 L C 2.464 179.300 176.870 -0.058 0.000 1.094 214 L CA 2.409 57.223 54.840 -0.043 0.000 0.763 214 L CB -0.704 41.336 42.059 -0.032 0.000 0.908 214 L HN 0.607 nan 8.230 nan 0.000 0.437 215 Q N -1.153 118.611 119.800 -0.061 0.000 2.119 215 Q HA -0.118 4.224 4.340 0.004 0.000 0.201 215 Q C 2.074 178.004 176.000 -0.116 0.000 0.972 215 Q CA 1.493 57.254 55.803 -0.069 0.000 0.847 215 Q CB -0.386 28.320 28.738 -0.053 0.000 0.903 215 Q HN 0.573 nan 8.270 nan 0.000 0.433 216 G N 0.258 108.965 108.800 -0.155 0.000 2.440 216 G HA2 -0.309 3.654 3.960 0.004 0.000 0.218 216 G HA3 -0.309 3.654 3.960 0.004 0.000 0.218 216 G C 1.222 175.861 174.900 -0.435 0.000 1.154 216 G CA 0.816 45.729 45.100 -0.312 0.000 0.767 216 G HN 0.380 nan 8.290 nan 0.000 0.552 217 Q N -0.484 119.190 119.800 -0.209 0.000 2.084 217 Q HA -0.055 4.287 4.340 0.004 0.000 0.202 217 Q C 2.874 178.842 176.000 -0.053 0.000 0.978 217 Q CA 1.351 57.096 55.803 -0.097 0.000 0.844 217 Q CB -0.174 28.543 28.738 -0.035 0.000 0.898 217 Q HN 0.385 nan 8.270 nan 0.000 0.426 218 V N 0.850 120.726 119.914 -0.064 0.000 2.358 218 V HA -0.266 3.856 4.120 0.004 0.000 0.246 218 V C 2.057 178.142 176.094 -0.015 0.000 1.047 218 V CA 1.758 64.037 62.300 -0.034 0.000 1.035 218 V CB -0.433 31.366 31.823 -0.040 0.000 0.658 218 V HN 0.393 nan 8.190 nan 0.000 0.452 219 Q N -0.953 118.816 119.800 -0.051 0.000 2.119 219 Q HA -0.188 4.154 4.340 0.004 0.000 0.201 219 Q C 2.122 178.179 176.000 0.095 0.000 0.972 219 Q CA 1.707 57.505 55.803 -0.007 0.000 0.847 219 Q CB -0.228 28.485 28.738 -0.042 0.000 0.903 219 Q HN 0.768 nan 8.270 nan 0.000 0.433 220 H N -0.110 118.976 119.070 0.026 0.000 2.357 220 H HA -0.122 4.437 4.556 0.004 0.000 0.301 220 H C 2.093 177.451 175.328 0.051 0.000 1.082 220 H CA 0.722 56.791 56.048 0.035 0.000 1.342 220 H CB 0.192 29.970 29.762 0.027 0.000 1.389 220 H HN 0.103 nan 8.280 nan 0.000 0.511 221 L N 1.296 122.617 121.223 0.162 0.000 2.046 221 L HA -0.193 4.149 4.340 0.004 0.000 0.208 221 L C 2.141 179.099 176.870 0.146 0.000 1.077 221 L CA 1.535 56.444 54.840 0.115 0.000 0.747 221 L CB -0.466 41.620 42.059 0.045 0.000 0.896 221 L HN 0.230 nan 8.230 nan 0.000 0.432 222 Q N -0.812 119.061 119.800 0.123 0.000 2.096 222 Q HA -0.220 4.123 4.340 0.004 0.000 0.204 222 Q C 2.212 178.326 176.000 0.190 0.000 0.982 222 Q CA 1.795 57.691 55.803 0.155 0.000 0.850 222 Q CB -0.354 28.444 28.738 0.100 0.000 0.901 222 Q HN 0.706 nan 8.270 nan 0.000 0.422 223 A N 0.758 123.672 122.820 0.158 0.000 1.897 223 A HA -0.025 4.297 4.320 0.004 0.000 0.215 223 A C 2.253 179.922 177.584 0.142 0.000 1.181 223 A CA 1.382 53.496 52.037 0.129 0.000 0.620 223 A CB -0.647 18.421 19.000 0.114 0.000 0.821 223 A HN 0.387 nan 8.150 nan 0.000 0.443 224 A N -1.136 121.791 122.820 0.178 0.000 1.898 224 A HA 0.002 4.325 4.320 0.004 0.000 0.216 224 A C 2.032 179.799 177.584 0.305 0.000 1.181 224 A CA 1.529 53.702 52.037 0.227 0.000 0.620 224 A CB -0.729 18.384 19.000 0.189 0.000 0.819 224 A HN 0.634 nan 8.150 nan 0.000 0.442 225 F N 0.961 120.980 119.950 0.115 0.000 2.126 225 F HA -0.156 4.374 4.527 0.005 0.000 0.299 225 F C 2.696 178.565 175.800 0.114 0.000 1.096 225 F CA 1.735 59.797 58.000 0.102 0.000 1.255 225 F CB -0.519 38.509 39.000 0.046 0.000 0.997 225 F HN 0.235 nan 8.300 nan 0.000 0.479 226 S N -0.435 115.281 115.700 0.027 0.000 2.368 226 S HA -0.286 4.186 4.470 0.004 0.000 0.225 226 S C 2.182 176.715 174.600 -0.111 0.000 1.030 226 S CA 1.639 59.788 58.200 -0.086 0.000 0.999 226 S CB -0.601 62.616 63.200 0.029 0.000 0.844 226 S HN 0.692 nan 8.310 nan 0.000 0.459 227 Q N -1.088 118.691 119.800 -0.034 0.000 2.050 227 Q HA -0.163 4.180 4.340 0.004 0.000 0.202 227 Q C 1.794 177.697 176.000 -0.162 0.000 0.980 227 Q CA 1.909 57.659 55.803 -0.088 0.000 0.840 227 Q CB -0.304 28.393 28.738 -0.069 0.000 0.898 227 Q HN 0.742 nan 8.270 nan 0.000 0.424 228 Y N 0.493 120.715 120.300 -0.130 0.000 2.293 228 Y HA -0.174 4.379 4.550 0.005 0.000 0.291 228 Y C 2.381 178.159 175.900 -0.203 0.000 1.137 228 Y CA 1.576 59.598 58.100 -0.129 0.000 1.202 228 Y CB 0.034 38.447 38.460 -0.079 0.000 0.990 228 Y HN 0.115 nan 8.280 nan 0.000 0.537 229 K N 0.662 120.917 120.400 -0.242 0.000 2.057 229 K HA -0.161 4.162 4.320 0.004 0.000 0.206 229 K C 1.900 178.416 176.600 -0.142 0.000 1.050 229 K CA 1.367 57.480 56.287 -0.290 0.000 0.935 229 K CB 0.000 32.186 32.500 -0.523 0.000 0.715 229 K HN 0.124 nan 8.250 nan 0.000 0.439 230 K N 0.138 120.462 120.400 -0.126 0.000 2.032 230 K HA -0.126 4.197 4.320 0.004 0.000 0.209 230 K C 2.008 178.588 176.600 -0.032 0.000 1.048 230 K CA 1.606 57.850 56.287 -0.071 0.000 0.927 230 K CB -0.199 32.250 32.500 -0.086 0.000 0.712 230 K HN 0.000 nan 8.250 nan 0.000 0.441 231 V N 1.662 121.532 119.914 -0.073 0.000 2.332 231 V HA -0.261 3.861 4.120 0.004 0.000 0.248 231 V C 2.384 178.504 176.094 0.043 0.000 1.055 231 V CA 2.166 64.447 62.300 -0.031 0.000 1.038 231 V CB -0.492 31.241 31.823 -0.151 0.000 0.651 231 V HN 0.383 nan 8.190 nan 0.000 0.450 232 E N 0.621 120.829 120.200 0.013 0.000 2.085 232 E HA -0.210 4.142 4.350 0.004 0.000 0.194 232 E C 1.896 178.514 176.600 0.029 0.000 0.994 232 E CA 1.650 58.062 56.400 0.021 0.000 0.801 232 E CB -0.386 29.311 29.700 -0.006 0.000 0.743 232 E HN 0.607 nan 8.360 nan 0.000 0.453 233 L N -0.355 120.892 121.223 0.041 0.000 2.492 233 L HA 0.104 4.446 4.340 0.004 0.000 0.223 233 L C 0.541 177.470 176.870 0.098 0.000 1.132 233 L CA -0.312 54.562 54.840 0.058 0.000 0.850 233 L CB -0.130 41.962 42.059 0.055 0.000 0.966 233 L HN 0.106 nan 8.230 nan 0.000 0.454 234 F N 3.242 123.180 119.950 -0.021 0.000 2.411 234 F HA 0.349 4.878 4.527 0.003 0.000 0.355 234 F C -1.653 174.139 175.800 -0.012 0.000 1.117 234 F CA -2.307 55.683 58.000 -0.017 0.000 1.139 234 F CB 0.943 39.926 39.000 -0.029 0.000 1.120 234 F HN -0.170 nan 8.300 nan 0.000 0.493 235 P HA 0.184 nan 4.420 nan 0.000 0.282 235 P C -0.334 176.813 177.300 -0.255 0.000 1.373 235 P CA 0.276 62.946 63.100 -0.716 0.000 1.001 235 P CB 0.430 31.545 31.700 -0.976 0.000 1.489 236 N N 0.223 118.826 118.700 -0.162 0.000 2.230 236 N HA 0.159 4.902 4.740 0.004 0.000 0.202 236 N C 0.824 176.330 175.510 -0.007 0.000 1.119 236 N CA 0.356 53.358 53.050 -0.081 0.000 0.851 236 N CB 1.039 39.477 38.487 -0.081 0.000 0.990 236 N HN 0.186 nan 8.380 nan 0.000 0.497 237 G N -0.351 108.463 108.800 0.023 0.000 2.569 237 G HA2 0.608 4.570 3.960 0.004 0.000 0.300 237 G HA3 0.608 4.570 3.960 0.004 0.000 0.300 237 G C -1.127 173.836 174.900 0.105 0.000 1.269 237 G CA -0.235 44.915 45.100 0.084 0.000 0.959 237 G HN -0.157 nan 8.290 nan 0.000 0.478 238 Q N -0.003 119.891 119.800 0.156 0.000 2.284 238 Q HA 0.434 4.777 4.340 0.004 0.000 0.269 238 Q C -0.681 175.398 176.000 0.132 0.000 1.026 238 Q CA -0.648 55.248 55.803 0.156 0.000 0.831 238 Q CB 2.093 30.958 28.738 0.211 0.000 1.322 238 Q HN 0.806 nan 8.270 nan 0.000 0.419 239 S N -0.059 115.682 115.700 0.069 0.000 2.565 239 S HA 0.787 5.259 4.470 0.004 0.000 0.290 239 S C -0.263 174.345 174.600 0.013 0.000 1.150 239 S CA -0.737 57.471 58.200 0.012 0.000 1.058 239 S CB 1.989 65.191 63.200 0.004 0.000 1.032 239 S HN 0.391 nan 8.310 nan 0.000 0.510 240 V N 2.839 122.728 119.914 -0.042 0.000 2.653 240 V HA 0.639 4.761 4.120 0.004 0.000 0.298 240 V C 0.646 176.705 176.094 -0.058 0.000 1.097 240 V CA 0.743 63.029 62.300 -0.023 0.000 0.908 240 V CB 0.663 32.501 31.823 0.024 0.000 1.024 240 V HN 1.883 nan 8.190 nan 0.000 0.435 241 G N 6.096 114.877 108.800 -0.032 0.000 2.622 241 G HA2 -0.299 3.663 3.960 0.004 0.000 0.307 241 G HA3 -0.299 3.663 3.960 0.004 0.000 0.307 241 G C 0.441 175.319 174.900 -0.038 0.000 1.226 241 G CA 0.893 45.972 45.100 -0.034 0.000 0.997 241 G HN 0.961 nan 8.290 nan 0.000 0.551 242 E N 0.878 121.049 120.200 -0.048 0.000 2.463 242 E HA 0.174 4.527 4.350 0.004 0.000 0.193 242 E C 0.970 177.531 176.600 -0.065 0.000 1.041 242 E CA 0.118 56.495 56.400 -0.038 0.000 0.879 242 E CB 0.367 30.051 29.700 -0.028 0.000 0.997 242 E HN 0.412 nan 8.360 nan 0.000 0.478 243 K N 1.473 121.797 120.400 -0.126 0.000 2.123 243 K HA 0.433 4.756 4.320 0.004 0.000 0.259 243 K C -0.893 175.557 176.600 -0.251 0.000 0.960 243 K CA -0.380 55.772 56.287 -0.226 0.000 0.872 243 K CB 0.926 33.202 32.500 -0.373 0.000 1.079 243 K HN -0.095 nan 8.250 nan 0.000 0.440 244 I N 4.226 124.657 120.570 -0.231 0.000 2.478 244 I HA 0.276 4.448 4.170 0.004 0.000 0.287 244 I C -1.055 174.984 176.117 -0.130 0.000 1.042 244 I CA -0.853 60.376 61.300 -0.118 0.000 1.067 244 I CB 1.206 39.237 38.000 0.052 0.000 1.233 244 I HN 0.474 nan 8.210 nan 0.000 0.431 245 F N 5.191 125.189 119.950 0.080 0.000 2.385 245 F HA 0.553 5.082 4.527 0.003 0.000 0.336 245 F C 0.314 176.173 175.800 0.098 0.000 1.100 245 F CA -0.589 57.445 58.000 0.058 0.000 1.116 245 F CB 1.170 40.177 39.000 0.012 0.000 1.166 245 F HN 0.277 nan 8.300 nan 0.000 0.511 246 K N 1.071 121.666 120.400 0.326 0.000 2.535 246 K HA 0.336 4.659 4.320 0.004 0.000 0.250 246 K C -0.913 175.761 176.600 0.125 0.000 0.948 246 K CA -0.507 55.910 56.287 0.216 0.000 0.796 246 K CB 1.894 34.542 32.500 0.246 0.000 1.216 246 K HN 0.687 nan 8.250 nan 0.000 0.432 247 T N 1.858 116.429 114.554 0.028 0.000 2.889 247 T HA 0.403 4.756 4.350 0.004 0.000 0.291 247 T C 1.018 175.640 174.700 -0.130 0.000 0.995 247 T CA 0.085 62.146 62.100 -0.065 0.000 1.092 247 T CB 1.231 70.044 68.868 -0.092 0.000 0.954 247 T HN 0.658 nan 8.240 nan 0.000 0.506 248 A N 2.670 125.318 122.820 -0.286 0.000 2.119 248 A HA 0.405 4.728 4.320 0.004 0.000 0.216 248 A C 1.886 179.164 177.584 -0.510 0.000 1.152 248 A CA 1.032 52.767 52.037 -0.502 0.000 0.708 248 A CB -0.923 17.474 19.000 -1.005 0.000 0.805 248 A HN 1.846 nan 8.150 nan 0.000 0.460 249 G N -2.031 106.550 108.800 -0.364 0.000 2.179 249 G HA2 -0.242 3.721 3.960 0.004 0.000 0.260 249 G HA3 -0.242 3.721 3.960 0.004 0.000 0.260 249 G C 0.059 174.929 174.900 -0.050 0.000 0.977 249 G CA 0.563 45.567 45.100 -0.159 0.000 0.641 249 G HN 1.354 nan 8.290 nan 0.000 0.533 250 F N -0.946 119.009 119.950 0.008 0.000 2.640 250 F HA 0.858 5.388 4.527 0.005 0.000 0.324 250 F C 0.033 175.841 175.800 0.014 0.000 1.077 250 F CA -1.758 56.247 58.000 0.009 0.000 0.965 250 F CB 1.051 40.059 39.000 0.013 0.000 1.351 250 F HN 0.581 nan 8.300 nan 0.000 0.487 251 V N -0.198 119.925 119.914 0.349 0.000 2.713 251 V HA 0.843 4.965 4.120 0.004 0.000 0.307 251 V C -0.794 175.480 176.094 0.300 0.000 1.052 251 V CA -0.706 61.730 62.300 0.227 0.000 0.967 251 V CB 1.502 33.392 31.823 0.110 0.000 1.019 251 V HN 0.857 nan 8.190 nan 0.000 0.459 252 K N 2.667 123.225 120.400 0.264 0.000 2.556 252 K HA 0.594 4.917 4.320 0.004 0.000 0.274 252 K C -3.098 173.689 176.600 0.311 0.000 0.966 252 K CA -1.879 54.557 56.287 0.249 0.000 0.865 252 K CB 2.357 35.011 32.500 0.258 0.000 1.444 252 K HN 0.438 nan 8.250 nan 0.000 0.433 253 P HA 0.121 nan 4.420 nan 0.000 0.272 253 P C 0.631 178.059 177.300 0.215 0.000 1.240 253 P CA -0.328 62.959 63.100 0.312 0.000 0.791 253 P CB 0.335 32.141 31.700 0.177 0.000 0.978 254 F N 1.493 121.327 119.950 -0.194 0.000 2.065 254 F HA -0.276 4.253 4.527 0.004 0.000 0.298 254 F C 2.008 177.670 175.800 -0.230 0.000 1.112 254 F CA 2.396 60.046 58.000 -0.583 0.000 1.212 254 F CB -1.105 37.325 39.000 -0.950 0.000 0.975 254 F HN 0.200 nan 8.300 nan 0.000 0.476 255 T N 0.059 114.577 114.554 -0.060 0.000 2.684 255 T HA -0.224 4.129 4.350 0.004 0.000 0.267 255 T C 1.610 176.214 174.700 -0.159 0.000 1.036 255 T CA 1.888 63.916 62.100 -0.120 0.000 1.148 255 T CB -0.358 68.525 68.868 0.025 0.000 0.863 255 T HN 0.278 nan 8.240 nan 0.000 0.436 256 E N 1.156 121.317 120.200 -0.065 0.000 2.077 256 E HA -0.013 4.340 4.350 0.004 0.000 0.193 256 E C 2.411 178.986 176.600 -0.042 0.000 0.989 256 E CA 1.184 57.571 56.400 -0.023 0.000 0.800 256 E CB -0.453 29.270 29.700 0.040 0.000 0.746 256 E HN 0.492 nan 8.360 nan 0.000 0.452 257 A N 0.685 123.462 122.820 -0.073 0.000 1.877 257 A HA -0.294 4.029 4.320 0.004 0.000 0.216 257 A C 2.191 179.657 177.584 -0.196 0.000 1.186 257 A CA 1.817 53.813 52.037 -0.069 0.000 0.620 257 A CB -0.650 18.351 19.000 0.001 0.000 0.822 257 A HN 0.288 nan 8.150 nan 0.000 0.443 258 Q N -0.980 118.562 119.800 -0.430 0.000 2.061 258 Q HA -0.215 4.127 4.340 0.004 0.000 0.204 258 Q C 1.997 177.866 176.000 -0.218 0.000 0.984 258 Q CA 1.866 57.405 55.803 -0.440 0.000 0.846 258 Q CB -0.256 28.043 28.738 -0.731 0.000 0.902 258 Q HN 0.521 nan 8.270 nan 0.000 0.421 259 L N 0.543 121.669 121.223 -0.163 0.000 2.046 259 L HA -0.157 4.185 4.340 0.004 0.000 0.208 259 L C 2.083 178.933 176.870 -0.033 0.000 1.077 259 L CA 1.522 56.316 54.840 -0.077 0.000 0.747 259 L CB -0.520 41.510 42.059 -0.049 0.000 0.896 259 L HN 0.315 nan 8.230 nan 0.000 0.432 260 L N -1.564 119.651 121.223 -0.013 0.000 2.012 260 L HA -0.328 4.015 4.340 0.004 0.000 0.210 260 L C 2.603 179.491 176.870 0.031 0.000 1.073 260 L CA 1.721 56.584 54.840 0.039 0.000 0.748 260 L CB -0.788 41.322 42.059 0.085 0.000 0.891 260 L HN 0.395 nan 8.230 nan 0.000 0.431 261 c N -1.109 117.476 118.600 -0.025 0.000 2.446 261 c HA -0.143 4.430 4.570 0.004 0.000 0.277 261 c C 2.927 176.998 174.090 -0.032 0.000 1.275 261 c CA 1.261 57.556 56.329 -0.055 0.000 1.727 261 c CB -0.950 41.471 42.510 -0.148 0.000 2.010 261 c HN 0.527 nan 8.230 nan 0.000 0.486 262 T N 0.669 115.198 114.554 -0.042 0.000 2.708 262 T HA -0.216 4.136 4.350 0.004 0.000 0.266 262 T C 1.821 176.533 174.700 0.020 0.000 1.037 262 T CA 1.477 63.565 62.100 -0.020 0.000 1.146 262 T CB -0.350 68.497 68.868 -0.034 0.000 0.865 262 T HN 0.634 nan 8.240 nan 0.000 0.435 263 Q N 0.464 120.279 119.800 0.026 0.000 2.226 263 Q HA 0.044 4.387 4.340 0.004 0.000 0.204 263 Q C 2.342 178.387 176.000 0.075 0.000 0.975 263 Q CA 1.172 57.001 55.803 0.043 0.000 0.866 263 Q CB -0.190 28.571 28.738 0.037 0.000 0.915 263 Q HN 0.514 nan 8.270 nan 0.000 0.440 264 A N -0.098 122.793 122.820 0.119 0.000 2.238 264 A HA 0.278 4.600 4.320 0.004 0.000 0.208 264 A C 1.402 179.148 177.584 0.271 0.000 1.177 264 A CA 0.727 52.883 52.037 0.197 0.000 0.804 264 A CB -0.297 18.889 19.000 0.309 0.000 0.823 264 A HN 0.445 nan 8.150 nan 0.000 0.482 265 G N -2.404 106.507 108.800 0.185 0.000 2.136 265 G HA2 0.017 3.980 3.960 0.004 0.000 0.242 265 G HA3 0.017 3.980 3.960 0.004 0.000 0.242 265 G C 0.654 175.674 174.900 0.202 0.000 0.989 265 G CA 0.460 45.663 45.100 0.172 0.000 0.682 265 G HN 1.423 nan 8.290 nan 0.000 0.522 266 G N -1.053 107.802 108.800 0.092 0.000 3.257 266 G HA2 0.895 4.857 3.960 0.004 0.000 0.205 266 G HA3 0.895 4.857 3.960 0.004 0.000 0.205 266 G C -0.396 174.378 174.900 -0.209 0.000 1.234 266 G CA 0.358 45.320 45.100 -0.230 0.000 0.918 266 G HN 1.252 nan 8.290 nan 0.000 0.602 267 Q N -1.347 118.272 119.800 -0.302 0.000 2.534 267 Q HA 0.584 4.927 4.340 0.004 0.000 0.290 267 Q C -1.197 174.694 176.000 -0.182 0.000 0.991 267 Q CA -0.936 54.761 55.803 -0.177 0.000 0.783 267 Q CB 1.567 30.248 28.738 -0.095 0.000 1.470 267 Q HN 0.406 nan 8.270 nan 0.000 0.406 268 L N 1.528 122.681 121.223 -0.115 0.000 2.499 268 L HA 0.266 4.609 4.340 0.004 0.000 0.281 268 L C 0.493 177.360 176.870 -0.006 0.000 1.234 268 L CA 0.046 54.842 54.840 -0.073 0.000 0.839 268 L CB 0.405 42.428 42.059 -0.060 0.000 1.104 268 L HN 0.896 nan 8.230 nan 0.000 0.500 269 A N 2.535 125.370 122.820 0.024 0.000 2.584 269 A HA 0.163 4.485 4.320 0.004 0.000 0.239 269 A C 0.309 177.957 177.584 0.107 0.000 1.043 269 A CA 0.256 52.370 52.037 0.128 0.000 0.756 269 A CB -0.115 18.835 19.000 -0.083 0.000 0.963 269 A HN 0.649 nan 8.150 nan 0.000 0.511 270 S N 4.936 120.776 115.700 0.232 0.000 2.204 270 S HA 0.351 4.823 4.470 0.004 0.000 0.147 270 S C -2.837 171.918 174.600 0.257 0.000 1.711 270 S CA -0.798 57.522 58.200 0.200 0.000 1.274 270 S CB 0.790 64.085 63.200 0.158 0.000 1.257 270 S HN 0.693 nan 8.310 nan 0.000 0.404 271 P HA 0.232 nan 4.420 nan 0.000 0.271 271 P C -0.153 177.323 177.300 0.292 0.000 1.226 271 P CA -0.166 63.114 63.100 0.301 0.000 0.765 271 P CB 0.697 32.567 31.700 0.283 0.000 0.835 272 R N 1.113 121.673 120.500 0.099 0.000 2.508 272 R HA 0.233 4.576 4.340 0.004 0.000 0.300 272 R C 0.371 176.596 176.300 -0.124 0.000 0.970 272 R CA 0.002 56.160 56.100 0.097 0.000 1.102 272 R CB 0.429 30.743 30.300 0.024 0.000 1.246 272 R HN 0.657 nan 8.270 nan 0.000 0.539 273 S N -2.561 112.810 115.700 -0.548 0.000 2.611 273 S HA 0.451 4.924 4.470 0.004 0.000 0.268 273 S C 0.491 174.474 174.600 -1.028 0.000 1.156 273 S CA -0.437 57.334 58.200 -0.716 0.000 0.817 273 S CB 1.348 64.398 63.200 -0.250 0.000 1.122 273 S HN -0.038 nan 8.310 nan 0.000 0.466 274 A N 1.297 123.749 122.820 -0.614 0.000 1.908 274 A HA 0.235 4.557 4.320 0.004 0.000 0.218 274 A C 2.349 179.852 177.584 -0.135 0.000 1.181 274 A CA 2.323 54.217 52.037 -0.239 0.000 0.627 274 A CB -1.688 17.314 19.000 0.003 0.000 0.818 274 A HN 1.691 nan 8.150 nan 0.000 0.445 275 A N -0.187 122.568 122.820 -0.109 0.000 1.883 275 A HA -0.213 4.110 4.320 0.004 0.000 0.217 275 A C 1.942 179.526 177.584 0.001 0.000 1.186 275 A CA 1.724 53.739 52.037 -0.038 0.000 0.624 275 A CB -0.611 18.372 19.000 -0.028 0.000 0.822 275 A HN 0.644 nan 8.150 nan 0.000 0.444 276 E N -0.721 119.467 120.200 -0.020 0.000 2.077 276 E HA -0.228 4.124 4.350 0.004 0.000 0.193 276 E C 1.979 178.674 176.600 0.158 0.000 0.989 276 E CA 1.283 57.766 56.400 0.138 0.000 0.800 276 E CB -0.258 29.520 29.700 0.130 0.000 0.746 276 E HN 0.695 nan 8.360 nan 0.000 0.452 277 N N 0.518 119.228 118.700 0.017 0.000 2.166 277 N HA -0.145 4.597 4.740 0.004 0.000 0.186 277 N C 1.646 177.189 175.510 0.055 0.000 1.019 277 N CA 1.395 54.495 53.050 0.084 0.000 0.856 277 N CB -0.041 38.560 38.487 0.191 0.000 0.993 277 N HN 0.143 nan 8.380 nan 0.000 0.426 278 A N 0.111 122.959 122.820 0.047 0.000 1.930 278 A HA 0.091 4.413 4.320 0.004 0.000 0.217 278 A C 2.275 179.886 177.584 0.045 0.000 1.175 278 A CA 1.636 53.699 52.037 0.044 0.000 0.627 278 A CB -1.044 17.978 19.000 0.038 0.000 0.815 278 A HN 0.404 nan 8.150 nan 0.000 0.443 279 A N -0.322 122.550 122.820 0.086 0.000 1.877 279 A HA -0.037 4.286 4.320 0.004 0.000 0.216 279 A C 2.124 179.734 177.584 0.043 0.000 1.186 279 A CA 1.742 53.861 52.037 0.137 0.000 0.620 279 A CB -0.653 18.523 19.000 0.292 0.000 0.822 279 A HN 0.697 nan 8.150 nan 0.000 0.443 280 L N -0.091 121.031 121.223 -0.169 0.000 2.046 280 L HA -0.202 4.141 4.340 0.004 0.000 0.208 280 L C 2.478 179.217 176.870 -0.217 0.000 1.077 280 L CA 2.648 57.187 54.840 -0.503 0.000 0.747 280 L CB -0.874 40.699 42.059 -0.810 0.000 0.896 280 L HN 0.606 nan 8.230 nan 0.000 0.432 281 Q N -0.932 118.809 119.800 -0.099 0.000 2.152 281 Q HA -0.298 4.045 4.340 0.004 0.000 0.206 281 Q C 2.187 178.175 176.000 -0.019 0.000 0.985 281 Q CA 2.177 57.962 55.803 -0.031 0.000 0.863 281 Q CB -0.121 28.628 28.738 0.019 0.000 0.904 281 Q HN 0.690 nan 8.270 nan 0.000 0.422 282 Q N -0.051 119.744 119.800 -0.008 0.000 2.077 282 Q HA -0.206 4.136 4.340 0.004 0.000 0.206 282 Q C 2.235 178.231 176.000 -0.006 0.000 0.989 282 Q CA 1.684 57.492 55.803 0.008 0.000 0.853 282 Q CB -0.160 28.596 28.738 0.031 0.000 0.907 282 Q HN 0.446 nan 8.270 nan 0.000 0.418 283 L N -0.251 120.955 121.223 -0.028 0.000 2.056 283 L HA -0.168 4.174 4.340 0.004 0.000 0.207 283 L C 2.380 179.221 176.870 -0.049 0.000 1.078 283 L CA 0.677 55.493 54.840 -0.040 0.000 0.749 283 L CB -0.453 41.572 42.059 -0.056 0.000 0.901 283 L HN 0.105 nan 8.230 nan 0.000 0.433 284 V N -0.666 119.213 119.914 -0.060 0.000 2.343 284 V HA -0.257 3.866 4.120 0.004 0.000 0.247 284 V C 2.437 178.522 176.094 -0.016 0.000 1.051 284 V CA 1.550 63.824 62.300 -0.044 0.000 1.036 284 V CB -0.347 31.450 31.823 -0.044 0.000 0.654 284 V HN 0.193 nan 8.190 nan 0.000 0.451 285 V N 0.277 120.187 119.914 -0.006 0.000 2.295 285 V HA -0.262 3.860 4.120 0.004 0.000 0.246 285 V C 2.733 178.826 176.094 -0.001 0.000 1.049 285 V CA 2.062 64.365 62.300 0.005 0.000 1.024 285 V CB -1.143 30.688 31.823 0.012 0.000 0.648 285 V HN 0.563 nan 8.190 nan 0.000 0.447 286 A N -0.208 122.608 122.820 -0.007 0.000 1.908 286 A HA -0.204 4.118 4.320 0.004 0.000 0.218 286 A C 2.164 179.736 177.584 -0.021 0.000 1.181 286 A CA 1.708 53.737 52.037 -0.012 0.000 0.627 286 A CB -0.338 18.651 19.000 -0.019 0.000 0.818 286 A HN 0.454 nan 8.150 nan 0.000 0.445 287 K N -1.025 119.359 120.400 -0.026 0.000 2.418 287 K HA -0.010 4.312 4.320 0.004 0.000 0.195 287 K C 0.465 177.056 176.600 -0.014 0.000 1.035 287 K CA 0.546 56.817 56.287 -0.026 0.000 1.003 287 K CB -0.489 31.989 32.500 -0.037 0.000 0.793 287 K HN 0.514 nan 8.250 nan 0.000 0.494 288 N N 2.118 120.812 118.700 -0.009 0.000 2.727 288 N HA -0.174 4.569 4.740 0.004 0.000 0.249 288 N C -1.406 174.104 175.510 -0.000 0.000 1.048 288 N CA 0.628 53.677 53.050 -0.002 0.000 0.714 288 N CB -0.643 37.843 38.487 -0.001 0.000 0.959 288 N HN 0.177 nan 8.380 nan 0.000 0.544 289 E N -0.605 119.591 120.200 -0.005 0.000 2.274 289 E HA 0.481 4.833 4.350 0.004 0.000 0.269 289 E C -0.367 176.221 176.600 -0.019 0.000 0.891 289 E CA -0.440 55.953 56.400 -0.010 0.000 0.784 289 E CB 1.362 31.050 29.700 -0.020 0.000 1.225 289 E HN 0.392 nan 8.360 nan 0.000 0.412 290 A N 2.186 125.007 122.820 0.002 0.000 2.520 290 A HA 0.471 4.794 4.320 0.004 0.000 0.235 290 A C 0.064 177.566 177.584 -0.137 0.000 1.065 290 A CA 0.482 52.506 52.037 -0.021 0.000 0.764 290 A CB 0.298 19.330 19.000 0.053 0.000 1.002 290 A HN 0.571 nan 8.150 nan 0.000 0.502 291 A N 1.391 124.103 122.820 -0.179 0.000 2.355 291 A HA 0.729 5.052 4.320 0.004 0.000 0.324 291 A C -0.586 176.860 177.584 -0.230 0.000 1.117 291 A CA -0.594 51.325 52.037 -0.196 0.000 0.785 291 A CB 0.444 19.353 19.000 -0.151 0.000 1.254 291 A HN 0.640 nan 8.150 nan 0.000 0.453 292 F N 1.043 120.950 119.950 -0.071 0.000 2.471 292 F HA 0.369 4.899 4.527 0.004 0.000 0.353 292 F C 0.727 176.459 175.800 -0.114 0.000 1.113 292 F CA 0.158 58.129 58.000 -0.047 0.000 1.262 292 F CB 0.492 39.554 39.000 0.104 0.000 1.146 292 F HN 0.361 nan 8.300 nan 0.000 0.578 293 L N 1.518 122.787 121.223 0.076 0.000 2.416 293 L HA 0.308 4.651 4.340 0.004 0.000 0.263 293 L C 1.317 178.253 176.870 0.109 0.000 1.065 293 L CA -0.421 54.376 54.840 -0.072 0.000 0.798 293 L CB 1.077 42.888 42.059 -0.413 0.000 1.267 293 L HN 0.698 nan 8.230 nan 0.000 0.467 294 S N -0.791 114.961 115.700 0.087 0.000 2.496 294 S HA 0.074 4.547 4.470 0.004 0.000 0.224 294 S C 0.568 175.311 174.600 0.238 0.000 0.996 294 S CA 0.035 58.350 58.200 0.191 0.000 0.927 294 S CB -0.137 63.149 63.200 0.145 0.000 0.774 294 S HN 0.427 nan 8.310 nan 0.000 0.524 295 M N 2.812 122.474 119.600 0.103 0.000 2.235 295 M HA 0.476 4.958 4.480 0.004 0.000 0.351 295 M C 0.260 176.640 176.300 0.133 0.000 1.178 295 M CA 0.188 55.537 55.300 0.081 0.000 1.143 295 M CB 1.465 34.043 32.600 -0.036 0.000 1.530 295 M HN 0.345 nan 8.290 nan 0.000 0.461 296 T N -2.559 112.063 114.554 0.113 0.000 2.883 296 T HA 0.582 4.935 4.350 0.004 0.000 0.301 296 T C -0.731 173.802 174.700 -0.278 0.000 1.158 296 T CA -0.961 61.123 62.100 -0.025 0.000 1.007 296 T CB 1.524 70.254 68.868 -0.229 0.000 1.186 296 T HN 0.750 nan 8.240 nan 0.000 0.499 297 D N 0.495 120.471 120.400 -0.706 0.000 2.755 297 D HA 0.231 4.873 4.640 0.004 0.000 0.257 297 D C 0.941 177.000 176.300 -0.403 0.000 1.291 297 D CA -0.505 53.036 54.000 -0.765 0.000 0.836 297 D CB 0.069 40.047 40.800 -1.371 0.000 1.059 297 D HN 0.356 nan 8.370 nan 0.000 0.486 298 S N 0.391 115.928 115.700 -0.272 0.000 2.382 298 S HA -0.143 4.329 4.470 0.004 0.000 0.228 298 S C 1.652 176.171 174.600 -0.134 0.000 1.027 298 S CA 0.832 58.924 58.200 -0.179 0.000 0.991 298 S CB 0.158 63.275 63.200 -0.139 0.000 0.823 298 S HN 0.411 nan 8.310 nan 0.000 0.469 299 K N 0.519 120.845 120.400 -0.124 0.000 2.044 299 K HA 0.014 4.337 4.320 0.004 0.000 0.204 299 K C -0.282 176.263 176.600 -0.091 0.000 1.049 299 K CA 0.984 57.220 56.287 -0.085 0.000 0.945 299 K CB 0.172 32.635 32.500 -0.061 0.000 0.724 299 K HN 0.176 nan 8.250 nan 0.000 0.440 300 T N 1.658 116.141 114.554 -0.119 0.000 2.906 300 T HA 0.094 4.447 4.350 0.004 0.000 0.302 300 T C -1.420 173.183 174.700 -0.162 0.000 1.002 300 T CA -0.618 61.416 62.100 -0.111 0.000 0.988 300 T CB 1.637 70.457 68.868 -0.080 0.000 0.972 300 T HN 0.118 nan 8.240 nan 0.000 0.447 301 E N 1.955 122.067 120.200 -0.147 0.000 2.529 301 E HA 0.316 4.668 4.350 0.004 0.000 0.259 301 E C 1.404 177.906 176.600 -0.163 0.000 0.966 301 E CA 1.673 57.970 56.400 -0.173 0.000 0.937 301 E CB -0.268 29.363 29.700 -0.115 0.000 0.923 301 E HN 0.906 nan 8.360 nan 0.000 0.468 302 G N 4.323 112.992 108.800 -0.218 0.000 2.199 302 G HA2 -0.326 3.636 3.960 0.004 0.000 0.254 302 G HA3 -0.326 3.636 3.960 0.004 0.000 0.254 302 G C 0.264 175.119 174.900 -0.074 0.000 0.982 302 G CA 0.438 45.471 45.100 -0.112 0.000 0.632 302 G HN 0.570 nan 8.290 nan 0.000 0.529 303 K N 0.641 120.933 120.400 -0.180 0.000 2.414 303 K HA 0.578 4.900 4.320 0.004 0.000 0.251 303 K C -0.664 175.839 176.600 -0.162 0.000 1.037 303 K CA -0.842 55.398 56.287 -0.078 0.000 0.980 303 K CB -0.036 32.428 32.500 -0.059 0.000 1.280 303 K HN 0.010 nan 8.250 nan 0.000 0.451 304 F N 1.947 121.920 119.950 0.039 0.000 2.412 304 F HA 0.158 4.689 4.527 0.006 0.000 0.348 304 F C 1.156 176.917 175.800 -0.065 0.000 1.102 304 F CA 0.310 58.326 58.000 0.027 0.000 1.196 304 F CB 1.399 40.497 39.000 0.163 0.000 1.144 304 F HN 0.400 nan 8.300 nan 0.000 0.541 305 T N -0.008 114.557 114.554 0.019 0.000 2.906 305 T HA 0.561 4.913 4.350 0.004 0.000 0.295 305 T C -0.829 173.795 174.700 -0.126 0.000 1.075 305 T CA -0.924 61.123 62.100 -0.087 0.000 1.005 305 T CB 0.943 69.806 68.868 -0.008 0.000 1.136 305 T HN 0.244 nan 8.240 nan 0.000 0.498 306 Y N 1.270 121.637 120.300 0.112 0.000 2.296 306 Y HA 0.302 4.854 4.550 0.003 0.000 0.343 306 Y C -1.239 174.704 175.900 0.072 0.000 1.292 306 Y CA -1.747 56.407 58.100 0.089 0.000 1.490 306 Y CB -0.306 38.200 38.460 0.076 0.000 1.359 306 Y HN 0.443 nan 8.280 nan 0.000 0.599 307 P HA -0.203 nan 4.420 nan 0.000 0.217 307 P C 1.371 178.739 177.300 0.113 0.000 1.148 307 P CA 2.552 65.737 63.100 0.142 0.000 0.828 307 P CB -0.171 31.593 31.700 0.107 0.000 0.783 308 T N -5.386 109.247 114.554 0.132 0.000 3.035 308 T HA 0.139 4.491 4.350 0.004 0.000 0.268 308 T C 1.652 176.411 174.700 0.098 0.000 1.109 308 T CA 1.082 63.241 62.100 0.098 0.000 1.119 308 T CB -0.899 68.022 68.868 0.089 0.000 0.900 308 T HN 0.270 nan 8.240 nan 0.000 0.503 309 G N 0.980 109.851 108.800 0.119 0.000 2.213 309 G HA2 -0.246 3.716 3.960 0.004 0.000 0.226 309 G HA3 -0.246 3.716 3.960 0.004 0.000 0.226 309 G C -0.129 174.836 174.900 0.108 0.000 0.992 309 G CA 0.130 45.282 45.100 0.088 0.000 0.632 309 G HN 0.882 nan 8.290 nan 0.000 0.511 310 E N 1.556 121.861 120.200 0.175 0.000 2.414 310 E HA 0.421 4.773 4.350 0.004 0.000 0.263 310 E C 0.456 177.188 176.600 0.220 0.000 1.000 310 E CA 0.197 56.729 56.400 0.220 0.000 0.914 310 E CB 0.266 30.134 29.700 0.280 0.000 0.948 310 E HN 0.234 nan 8.360 nan 0.000 0.444 311 S N 3.628 119.420 115.700 0.154 0.000 2.579 311 S HA 0.107 4.580 4.470 0.004 0.000 0.275 311 S C 0.378 175.050 174.600 0.121 0.000 1.345 311 S CA -0.606 57.651 58.200 0.096 0.000 1.031 311 S CB 0.379 63.636 63.200 0.097 0.000 0.892 311 S HN 0.426 nan 8.310 nan 0.000 0.529 312 L N 2.417 123.632 121.223 -0.013 0.000 2.559 312 L HA -0.008 4.335 4.340 0.004 0.000 0.282 312 L C 1.407 178.430 176.870 0.255 0.000 1.232 312 L CA -0.159 54.698 54.840 0.029 0.000 0.885 312 L CB -0.008 42.088 42.059 0.062 0.000 1.131 312 L HN 0.675 nan 8.230 nan 0.000 0.498 313 V N 0.736 120.901 119.914 0.418 0.000 3.643 313 V HA 0.214 4.336 4.120 0.004 0.000 0.280 313 V C -0.199 176.075 176.094 0.301 0.000 1.351 313 V CA -0.013 62.469 62.300 0.304 0.000 1.073 313 V CB -0.315 31.666 31.823 0.264 0.000 0.863 313 V HN 0.701 nan 8.190 nan 0.000 0.436 314 Y N 0.807 121.207 120.300 0.166 0.000 2.521 314 Y HA 0.672 5.224 4.550 0.002 0.000 0.332 314 Y C -0.819 175.051 175.900 -0.049 0.000 1.121 314 Y CA -0.137 57.995 58.100 0.054 0.000 1.037 314 Y CB 1.774 40.288 38.460 0.090 0.000 1.330 314 Y HN 0.245 nan 8.280 nan 0.000 0.452 315 S N 3.322 118.335 115.700 -1.145 0.000 2.588 315 S HA 0.529 5.002 4.470 0.004 0.000 0.275 315 S C -1.506 171.850 174.600 -2.074 0.000 1.130 315 S CA -0.885 56.329 58.200 -1.644 0.000 0.855 315 S CB 1.956 64.603 63.200 -0.921 0.000 1.116 315 S HN 0.685 nan 8.310 nan 0.000 0.472 316 N N 0.348 117.476 118.700 -2.619 0.000 2.622 316 N HA 0.314 5.056 4.740 0.004 0.000 0.304 316 N C -1.739 173.111 175.510 -1.100 0.000 1.844 316 N CA -0.551 51.535 53.050 -1.607 0.000 0.886 316 N CB 0.101 37.820 38.487 -1.280 0.000 1.366 316 N HN 0.728 nan 8.380 nan 0.000 0.491 317 W N 1.695 122.624 121.300 -0.618 0.000 2.223 317 W HA 0.372 5.035 4.660 0.005 0.000 0.334 317 W C 1.123 177.557 176.519 -0.143 0.000 1.334 317 W CA -0.776 56.418 57.345 -0.252 0.000 1.246 317 W CB 0.489 29.840 29.460 -0.181 0.000 1.184 317 W HN 0.173 nan 8.180 nan 0.000 0.563 318 A N 5.471 128.444 122.820 0.254 0.000 2.466 318 A HA 0.262 4.584 4.320 0.004 0.000 0.238 318 A C -2.106 175.567 177.584 0.149 0.000 1.074 318 A CA -1.176 50.981 52.037 0.200 0.000 0.774 318 A CB -0.512 18.671 19.000 0.306 0.000 1.015 318 A HN 0.417 nan 8.150 nan 0.000 0.498 319 P HA 0.211 nan 4.420 nan 0.000 0.262 319 P C 1.024 178.353 177.300 0.047 0.000 1.182 319 P CA 2.001 65.133 63.100 0.053 0.000 0.761 319 P CB 0.472 32.193 31.700 0.036 0.000 0.795 320 G N 1.148 109.956 108.800 0.013 0.000 2.199 320 G HA2 -0.185 3.778 3.960 0.004 0.000 0.254 320 G HA3 -0.185 3.778 3.960 0.004 0.000 0.254 320 G C 0.046 174.922 174.900 -0.040 0.000 0.982 320 G CA -0.223 44.872 45.100 -0.009 0.000 0.632 320 G HN 0.532 nan 8.290 nan 0.000 0.529 321 E N 1.012 121.187 120.200 -0.042 0.000 2.222 321 E HA 0.545 4.898 4.350 0.004 0.000 0.267 321 E C -2.495 173.804 176.600 -0.501 0.000 0.963 321 E CA -1.919 54.388 56.400 -0.154 0.000 0.837 321 E CB 1.966 31.703 29.700 0.061 0.000 1.183 321 E HN 0.227 nan 8.360 nan 0.000 0.403 322 P HA 0.177 nan 4.420 nan 0.000 0.278 322 P C -0.043 177.067 177.300 -0.317 0.000 1.238 322 P CA -0.278 62.380 63.100 -0.736 0.000 0.794 322 P CB 0.659 31.712 31.700 -1.078 0.000 0.955 323 N N -0.181 118.427 118.700 -0.153 0.000 2.143 323 N HA 0.009 4.752 4.740 0.004 0.000 0.222 323 N C -0.152 175.337 175.510 -0.036 0.000 1.264 323 N CA -0.205 52.797 53.050 -0.080 0.000 0.897 323 N CB -0.754 37.704 38.487 -0.049 0.000 1.092 323 N HN 0.244 nan 8.380 nan 0.000 0.516 324 D N 1.156 121.549 120.400 -0.011 0.000 2.697 324 D HA -0.225 4.417 4.640 0.004 0.000 0.235 324 D C -0.914 175.390 176.300 0.007 0.000 1.167 324 D CA 0.731 54.736 54.000 0.009 0.000 0.656 324 D CB -1.103 39.692 40.800 -0.010 0.000 1.025 324 D HN 0.442 nan 8.370 nan 0.000 0.419 325 D N -0.191 120.220 120.400 0.018 0.000 2.455 325 D HA 0.292 4.935 4.640 0.004 0.000 0.241 325 D C 1.669 177.980 176.300 0.018 0.000 1.138 325 D CA 1.444 55.455 54.000 0.019 0.000 0.877 325 D CB 0.461 41.280 40.800 0.031 0.000 1.187 325 D HN 0.595 nan 8.370 nan 0.000 0.451 326 G N 2.448 111.256 108.800 0.012 0.000 2.196 326 G HA2 -0.295 3.667 3.960 0.004 0.000 0.268 326 G HA3 -0.295 3.667 3.960 0.004 0.000 0.268 326 G C 1.029 175.931 174.900 0.004 0.000 0.975 326 G CA 0.620 45.726 45.100 0.010 0.000 0.648 326 G HN 1.477 nan 8.290 nan 0.000 0.538 327 G N -1.441 107.359 108.800 -0.001 0.000 2.143 327 G HA2 0.128 4.091 3.960 0.004 0.000 0.248 327 G HA3 0.128 4.091 3.960 0.004 0.000 0.248 327 G C 0.573 175.466 174.900 -0.011 0.000 0.991 327 G CA 1.495 46.590 45.100 -0.009 0.000 0.689 327 G HN 2.472 nan 8.290 nan 0.000 0.522 328 S N -1.161 114.538 115.700 -0.002 0.000 2.630 328 S HA 0.495 4.968 4.470 0.004 0.000 0.173 328 S C -0.635 173.972 174.600 0.012 0.000 1.048 328 S CA -0.435 57.763 58.200 -0.004 0.000 1.172 328 S CB 0.576 63.776 63.200 -0.000 0.000 1.638 328 S HN 0.387 nan 8.310 nan 0.000 0.429 329 E N 1.108 121.322 120.200 0.023 0.000 2.255 329 E HA 0.311 4.664 4.350 0.004 0.000 0.245 329 E C -0.930 175.717 176.600 0.078 0.000 0.909 329 E CA -0.485 55.951 56.400 0.060 0.000 0.747 329 E CB 1.084 30.836 29.700 0.087 0.000 1.215 329 E HN 0.247 nan 8.360 nan 0.000 0.424 330 D N 0.919 121.328 120.400 0.016 0.000 2.433 330 D HA 0.104 4.747 4.640 0.004 0.000 0.211 330 D C 0.066 176.354 176.300 -0.020 0.000 1.114 330 D CA 0.091 54.060 54.000 -0.051 0.000 0.837 330 D CB 0.395 41.096 40.800 -0.164 0.000 0.984 330 D HN 0.247 nan 8.370 nan 0.000 0.505 331 c N -0.067 118.530 118.600 -0.004 0.000 2.564 331 c HA 0.745 5.318 4.570 0.004 0.000 0.381 331 c C 0.073 174.262 174.090 0.165 0.000 1.297 331 c CA -0.656 55.623 56.329 -0.084 0.000 1.846 331 c CB 2.125 44.404 42.510 -0.385 0.000 2.198 331 c HN -0.085 nan 8.230 nan 0.000 0.507 332 V N 1.451 121.441 119.914 0.128 0.000 2.638 332 V HA 0.465 4.587 4.120 0.004 0.000 0.306 332 V C -0.493 175.597 176.094 -0.006 0.000 1.052 332 V CA -0.433 61.868 62.300 0.002 0.000 0.885 332 V CB 1.664 33.313 31.823 -0.290 0.000 0.999 332 V HN 0.998 nan 8.190 nan 0.000 0.424 333 E N 4.547 124.650 120.200 -0.162 0.000 2.221 333 E HA 0.746 5.098 4.350 0.004 0.000 0.268 333 E C -1.026 175.278 176.600 -0.495 0.000 0.933 333 E CA -0.830 55.375 56.400 -0.325 0.000 0.809 333 E CB 3.146 32.624 29.700 -0.369 0.000 1.190 333 E HN 0.621 nan 8.360 nan 0.000 0.406 334 I N 3.026 123.340 120.570 -0.427 0.000 2.362 334 I HA 0.323 4.495 4.170 0.004 0.000 0.289 334 I C -1.146 174.861 176.117 -0.182 0.000 0.994 334 I CA -0.950 60.166 61.300 -0.308 0.000 1.158 334 I CB 0.396 38.265 38.000 -0.218 0.000 1.315 334 I HN 0.506 nan 8.210 nan 0.000 0.451 335 F N 4.048 124.017 119.950 0.033 0.000 2.399 335 F HA 0.175 4.704 4.527 0.002 0.000 0.313 335 F C 2.156 177.959 175.800 0.005 0.000 1.202 335 F CA -0.367 57.640 58.000 0.011 0.000 1.192 335 F CB 0.416 39.436 39.000 0.033 0.000 1.256 335 F HN 0.591 nan 8.300 nan 0.000 0.558 336 T N -2.122 112.565 114.554 0.221 0.000 2.897 336 T HA -0.223 4.129 4.350 0.004 0.000 0.271 336 T C 1.144 175.904 174.700 0.099 0.000 1.084 336 T CA 1.406 63.569 62.100 0.105 0.000 1.123 336 T CB -0.689 68.211 68.868 0.054 0.000 0.865 336 T HN 0.575 nan 8.240 nan 0.000 0.496 337 N N 1.434 120.216 118.700 0.136 0.000 2.461 337 N HA 0.213 4.956 4.740 0.004 0.000 0.188 337 N C 1.579 177.164 175.510 0.126 0.000 1.134 337 N CA 0.679 53.794 53.050 0.108 0.000 0.878 337 N CB -0.577 37.961 38.487 0.085 0.000 0.972 337 N HN 0.648 nan 8.380 nan 0.000 0.456 338 G N -0.482 108.412 108.800 0.156 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 -0.004 175.008 174.900 0.185 0.000 0.987 338 G CA 0.382 45.571 45.100 0.148 0.000 0.625 338 G HN 0.400 nan 8.290 nan 0.000 0.532 339 K N -0.235 120.285 120.400 0.200 0.000 2.168 339 K HA 0.413 4.735 4.320 0.004 0.000 0.258 339 K C 0.045 176.783 176.600 0.231 0.000 1.010 339 K CA -0.272 56.108 56.287 0.156 0.000 0.929 339 K CB 0.578 33.208 32.500 0.215 0.000 0.998 339 K HN 0.245 nan 8.250 nan 0.000 0.479 340 W N 0.498 121.691 121.300 -0.178 0.000 2.578 340 W HA 0.347 5.010 4.660 0.006 0.000 0.346 340 W C 0.296 176.756 176.519 -0.098 0.000 1.075 340 W CA -0.889 56.258 57.345 -0.331 0.000 1.233 340 W CB 0.171 29.270 29.460 -0.603 0.000 1.358 340 W HN 0.525 nan 8.180 nan 0.000 0.574 341 N N 1.483 120.200 118.700 0.029 0.000 2.287 341 N HA 0.166 4.909 4.740 0.004 0.000 0.289 341 N C -1.349 174.276 175.510 0.191 0.000 1.066 341 N CA -0.485 52.659 53.050 0.156 0.000 0.841 341 N CB 1.320 39.807 38.487 -0.001 0.000 1.599 341 N HN 0.337 nan 8.380 nan 0.000 0.476 342 D N 1.545 122.085 120.400 0.233 0.000 2.382 342 D HA 0.348 4.990 4.640 0.004 0.000 0.245 342 D C -0.305 176.079 176.300 0.141 0.000 1.120 342 D CA 0.045 54.154 54.000 0.180 0.000 0.890 342 D CB 1.201 42.098 40.800 0.161 0.000 1.201 342 D HN 0.440 nan 8.370 nan 0.000 0.433 343 R N 0.391 120.985 120.500 0.158 0.000 2.707 343 R HA 0.625 4.968 4.340 0.004 0.000 0.272 343 R C -1.331 175.066 176.300 0.162 0.000 1.011 343 R CA -0.702 55.488 56.100 0.149 0.000 0.893 343 R CB 1.778 32.162 30.300 0.140 0.000 1.233 343 R HN 0.573 nan 8.270 nan 0.000 0.464 344 A N 1.736 124.636 122.820 0.134 0.000 2.546 344 A HA 0.096 4.419 4.320 0.004 0.000 0.243 344 A C 0.969 178.649 177.584 0.159 0.000 1.063 344 A CA 0.002 52.103 52.037 0.107 0.000 0.757 344 A CB -0.288 18.765 19.000 0.088 0.000 0.991 344 A HN 0.971 nan 8.150 nan 0.000 0.503 345 c N 2.326 120.950 118.600 0.040 0.000 2.419 345 c HA -0.036 4.536 4.570 0.004 0.000 0.283 345 c C 2.565 176.722 174.090 0.111 0.000 1.373 345 c CA 1.008 57.308 56.329 -0.049 0.000 1.781 345 c CB -1.428 40.951 42.510 -0.218 0.000 1.886 345 c HN 0.999 nan 8.230 nan 0.000 0.520 346 G N 0.152 109.029 108.800 0.128 0.000 2.572 346 G HA2 -0.028 3.935 3.960 0.004 0.000 0.216 346 G HA3 -0.028 3.935 3.960 0.004 0.000 0.216 346 G C 0.615 175.632 174.900 0.195 0.000 1.133 346 G CA 0.238 45.422 45.100 0.139 0.000 0.791 346 G HN 0.485 nan 8.290 nan 0.000 0.538 347 E N 0.635 120.992 120.200 0.261 0.000 2.392 347 E HA 0.220 4.573 4.350 0.004 0.000 0.259 347 E C -0.202 176.579 176.600 0.302 0.000 1.108 347 E CA 0.110 56.647 56.400 0.228 0.000 0.916 347 E CB 0.904 30.707 29.700 0.172 0.000 0.989 347 E HN 0.188 nan 8.360 nan 0.000 0.432 348 K N 2.463 122.957 120.400 0.158 0.000 2.211 348 K HA 0.364 4.686 4.320 0.004 0.000 0.275 348 K C 0.159 176.740 176.600 -0.032 0.000 1.024 348 K CA -0.552 55.821 56.287 0.143 0.000 0.887 348 K CB 1.121 33.688 32.500 0.112 0.000 1.084 348 K HN 0.127 nan 8.250 nan 0.000 0.463 349 R N 1.608 122.042 120.500 -0.110 0.000 2.836 349 R HA 0.344 4.686 4.340 0.004 0.000 0.269 349 R C -0.873 175.367 176.300 -0.100 0.000 1.010 349 R CA -1.355 54.554 56.100 -0.319 0.000 0.930 349 R CB 0.893 30.586 30.300 -1.010 0.000 1.218 349 R HN 0.422 nan 8.270 nan 0.000 0.473 350 L N 1.309 122.465 121.223 -0.112 0.000 2.540 350 L HA 0.060 4.403 4.340 0.004 0.000 0.276 350 L C -0.544 176.297 176.870 -0.049 0.000 1.212 350 L CA 0.349 55.150 54.840 -0.065 0.000 0.893 350 L CB 0.580 42.589 42.059 -0.083 0.000 1.138 350 L HN 0.260 nan 8.230 nan 0.000 0.491 351 V N 6.508 126.373 119.914 -0.082 0.000 2.385 351 V HA 0.348 4.471 4.120 0.004 0.000 0.269 351 V C -0.180 175.841 176.094 -0.120 0.000 1.043 351 V CA -0.415 61.836 62.300 -0.081 0.000 0.906 351 V CB 1.150 32.885 31.823 -0.146 0.000 0.995 351 V HN 0.542 nan 8.190 nan 0.000 0.467 352 V N 4.757 124.630 119.914 -0.070 0.000 2.525 352 V HA 0.417 4.540 4.120 0.004 0.000 0.299 352 V C -0.123 175.951 176.094 -0.033 0.000 1.034 352 V CA -0.520 61.746 62.300 -0.056 0.000 0.863 352 V CB 1.709 33.476 31.823 -0.094 0.000 0.999 352 V HN 0.940 nan 8.190 nan 0.000 0.423 353 c N 3.791 122.374 118.600 -0.028 0.000 2.358 353 c HA 0.753 5.325 4.570 0.004 0.000 0.354 353 c C 0.272 174.250 174.090 -0.188 0.000 1.183 353 c CA -0.741 55.477 56.329 -0.185 0.000 2.150 353 c CB 1.067 43.359 42.510 -0.363 0.000 2.361 353 c HN 1.014 nan 8.230 nan 0.000 0.535 354 E N 0.704 120.685 120.200 -0.364 0.000 2.212 354 E HA 0.776 5.129 4.350 0.004 0.000 0.268 354 E C -1.604 174.566 176.600 -0.717 0.000 0.902 354 E CA -0.322 55.867 56.400 -0.352 0.000 0.779 354 E CB 1.248 30.838 29.700 -0.183 0.000 1.172 354 E HN 0.523 nan 8.360 nan 0.000 0.409 355 F N 0.000 119.900 119.950 -0.084 0.000 2.286 355 F HA 0.000 4.529 4.527 0.004 0.000 0.279 355 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 355 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574