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 3g84_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 FTNGKWNDVA cGEKRLVVcE DATA SEQUENCE F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.583 177.584 -0.002 0.000 1.274 205 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 205 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 206 S N -0.324 115.374 115.700 -0.003 0.000 2.315 206 S HA 0.039 4.511 4.470 0.003 0.000 0.211 206 S C 1.719 176.317 174.600 -0.004 0.000 1.029 206 S CA 1.547 59.745 58.200 -0.003 0.000 0.956 206 S CB -0.296 62.902 63.200 -0.003 0.000 0.918 206 S HN 0.632 nan 8.310 nan 0.000 0.470 207 L N 2.248 123.469 121.223 -0.003 0.000 2.376 207 L HA 0.217 4.558 4.340 0.003 0.000 0.219 207 L C 2.447 179.315 176.870 -0.003 0.000 1.133 207 L CA 1.006 55.844 54.840 -0.004 0.000 0.816 207 L CB -0.492 41.565 42.059 -0.004 0.000 0.933 207 L HN 0.226 nan 8.230 nan 0.000 0.449 208 R N -0.777 119.722 120.500 -0.002 0.000 2.081 208 R HA -0.073 4.269 4.340 0.003 0.000 0.235 208 R C 1.450 177.749 176.300 -0.001 0.000 1.131 208 R CA 0.976 57.075 56.100 -0.001 0.000 0.960 208 R CB -0.370 29.929 30.300 -0.001 0.000 0.856 208 R HN 0.430 nan 8.270 nan 0.000 0.436 209 Q N 0.102 119.901 119.800 -0.002 0.000 2.320 209 Q HA 0.077 4.419 4.340 0.003 0.000 0.201 209 Q C 1.491 177.488 176.000 -0.004 0.000 0.910 209 Q CA 0.384 56.185 55.803 -0.003 0.000 0.946 209 Q CB 0.633 29.369 28.738 -0.003 0.000 1.062 209 Q HN 0.245 nan 8.270 nan 0.000 0.503 210 Q N -0.531 119.266 119.800 -0.004 0.000 2.324 210 Q HA 0.092 4.434 4.340 0.003 0.000 0.207 210 Q C 1.825 177.822 176.000 -0.005 0.000 0.928 210 Q CA 0.595 56.395 55.803 -0.006 0.000 0.890 210 Q CB 0.696 29.431 28.738 -0.006 0.000 1.001 210 Q HN 0.169 nan 8.270 nan 0.000 0.517 211 V N 0.700 120.612 119.914 -0.004 0.000 2.878 211 V HA -0.086 4.036 4.120 0.003 0.000 0.250 211 V C 1.929 178.023 176.094 -0.000 0.000 1.075 211 V CA 1.077 63.375 62.300 -0.003 0.000 1.096 211 V CB -0.022 31.799 31.823 -0.002 0.000 0.724 211 V HN 0.195 nan 8.190 nan 0.000 0.467 212 E N 0.884 121.084 120.200 0.000 0.000 2.265 212 E HA -0.118 4.234 4.350 0.003 0.000 0.196 212 E C 2.054 178.656 176.600 0.003 0.000 0.996 212 E CA 1.226 57.629 56.400 0.003 0.000 0.832 212 E CB -0.198 29.504 29.700 0.003 0.000 0.756 212 E HN 0.577 nan 8.360 nan 0.000 0.491 213 A N -0.071 122.748 122.820 -0.002 0.000 1.832 213 A HA -0.105 4.217 4.320 0.003 0.000 0.214 213 A C 1.932 179.514 177.584 -0.005 0.000 1.204 213 A CA 1.112 53.145 52.037 -0.007 0.000 0.606 213 A CB -0.799 18.194 19.000 -0.011 0.000 0.849 213 A HN 0.270 nan 8.150 nan 0.000 0.445 214 L N -0.143 121.077 121.223 -0.005 0.000 2.043 214 L HA -0.237 4.104 4.340 0.003 0.000 0.212 214 L C 2.662 179.535 176.870 0.005 0.000 1.075 214 L CA 2.353 57.191 54.840 -0.003 0.000 0.752 214 L CB -1.033 41.022 42.059 -0.006 0.000 0.891 214 L HN 0.611 nan 8.230 nan 0.000 0.432 215 Q N -0.401 119.403 119.800 0.008 0.000 2.061 215 Q HA -0.141 4.201 4.340 0.003 0.000 0.204 215 Q C 2.223 178.242 176.000 0.032 0.000 0.984 215 Q CA 2.074 57.886 55.803 0.016 0.000 0.846 215 Q CB -0.876 27.870 28.738 0.014 0.000 0.902 215 Q HN 0.438 nan 8.270 nan 0.000 0.421 216 G N 0.048 108.868 108.800 0.034 0.000 2.459 216 G HA2 -0.323 3.638 3.960 0.003 0.000 0.217 216 G HA3 -0.323 3.638 3.960 0.003 0.000 0.217 216 G C 1.291 176.240 174.900 0.082 0.000 1.183 216 G CA 0.995 46.132 45.100 0.061 0.000 0.776 216 G HN 0.518 nan 8.290 nan 0.000 0.552 217 Q N -0.127 119.693 119.800 0.033 0.000 2.124 217 Q HA -0.044 4.298 4.340 0.003 0.000 0.202 217 Q C 2.819 178.853 176.000 0.056 0.000 0.977 217 Q CA 1.286 57.108 55.803 0.032 0.000 0.850 217 Q CB -0.335 28.402 28.738 -0.002 0.000 0.901 217 Q HN 0.396 nan 8.270 nan 0.000 0.429 218 V N 1.470 121.406 119.914 0.036 0.000 2.407 218 V HA -0.250 3.872 4.120 0.003 0.000 0.248 218 V C 2.333 178.454 176.094 0.044 0.000 1.055 218 V CA 1.601 63.916 62.300 0.025 0.000 1.049 218 V CB -0.515 31.313 31.823 0.008 0.000 0.662 218 V HN 0.357 nan 8.190 nan 0.000 0.455 219 Q N -0.514 119.325 119.800 0.066 0.000 2.020 219 Q HA -0.191 4.151 4.340 0.003 0.000 0.198 219 Q C 2.257 178.299 176.000 0.070 0.000 0.974 219 Q CA 1.786 57.627 55.803 0.062 0.000 0.829 219 Q CB -0.498 28.280 28.738 0.066 0.000 0.894 219 Q HN 0.686 nan 8.270 nan 0.000 0.433 220 H N 0.532 119.614 119.070 0.020 0.000 2.426 220 H HA -0.131 4.427 4.556 0.004 0.000 0.298 220 H C 1.823 177.172 175.328 0.036 0.000 1.107 220 H CA 1.208 57.271 56.048 0.026 0.000 1.298 220 H CB -0.008 29.765 29.762 0.018 0.000 1.377 220 H HN 0.044 nan 8.280 nan 0.000 0.519 221 L N 0.532 121.837 121.223 0.136 0.000 2.056 221 L HA -0.154 4.188 4.340 0.003 0.000 0.207 221 L C 1.924 178.858 176.870 0.107 0.000 1.078 221 L CA 1.688 56.582 54.840 0.089 0.000 0.749 221 L CB -0.545 41.539 42.059 0.041 0.000 0.901 221 L HN 0.289 nan 8.230 nan 0.000 0.433 222 Q N -1.187 118.668 119.800 0.091 0.000 2.224 222 Q HA -0.126 4.216 4.340 0.003 0.000 0.203 222 Q C 2.154 178.244 176.000 0.150 0.000 0.970 222 Q CA 1.264 57.146 55.803 0.132 0.000 0.865 222 Q CB -0.160 28.626 28.738 0.079 0.000 0.922 222 Q HN 0.668 nan 8.270 nan 0.000 0.445 223 A N 1.149 124.015 122.820 0.076 0.000 1.840 223 A HA -0.084 4.238 4.320 0.003 0.000 0.214 223 A C 2.306 179.944 177.584 0.089 0.000 1.198 223 A CA 1.429 53.490 52.037 0.041 0.000 0.608 223 A CB -0.923 18.049 19.000 -0.046 0.000 0.839 223 A HN 0.382 nan 8.150 nan 0.000 0.443 224 A N -0.676 122.213 122.820 0.115 0.000 1.869 224 A HA -0.204 4.118 4.320 0.003 0.000 0.218 224 A C 2.100 179.819 177.584 0.226 0.000 1.203 224 A CA 2.018 54.157 52.037 0.171 0.000 0.638 224 A CB -1.078 17.985 19.000 0.105 0.000 0.831 224 A HN 0.933 nan 8.150 nan 0.000 0.450 225 F N 1.062 121.041 119.950 0.048 0.000 2.192 225 F HA -0.168 4.361 4.527 0.003 0.000 0.301 225 F C 2.610 178.468 175.800 0.098 0.000 1.079 225 F CA 1.872 59.901 58.000 0.049 0.000 1.303 225 F CB -0.344 38.660 39.000 0.006 0.000 1.024 225 F HN 0.250 nan 8.300 nan 0.000 0.494 226 S N -0.435 115.245 115.700 -0.034 0.000 2.371 226 S HA -0.249 4.223 4.470 0.003 0.000 0.224 226 S C 2.164 176.683 174.600 -0.135 0.000 1.029 226 S CA 1.267 59.384 58.200 -0.139 0.000 0.978 226 S CB -0.645 62.561 63.200 0.010 0.000 0.833 226 S HN 0.737 nan 8.310 nan 0.000 0.466 227 Q N -1.255 118.526 119.800 -0.032 0.000 2.167 227 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 227 Q C 1.570 177.502 176.000 -0.112 0.000 0.970 227 Q CA 1.473 57.242 55.803 -0.058 0.000 0.855 227 Q CB -0.286 28.440 28.738 -0.021 0.000 0.911 227 Q HN 0.738 nan 8.270 nan 0.000 0.438 228 Y N 0.315 120.520 120.300 -0.159 0.000 2.395 228 Y HA -0.048 4.504 4.550 0.003 0.000 0.293 228 Y C 2.260 178.038 175.900 -0.203 0.000 1.123 228 Y CA 1.192 59.208 58.100 -0.140 0.000 1.227 228 Y CB 0.199 38.603 38.460 -0.092 0.000 1.012 228 Y HN 0.067 nan 8.280 nan 0.000 0.552 229 K N 0.909 121.168 120.400 -0.236 0.000 2.026 229 K HA -0.150 4.172 4.320 0.003 0.000 0.208 229 K C 1.723 178.244 176.600 -0.132 0.000 1.048 229 K CA 1.615 57.730 56.287 -0.286 0.000 0.929 229 K CB -0.062 32.135 32.500 -0.506 0.000 0.713 229 K HN 0.107 nan 8.250 nan 0.000 0.439 230 K N -0.242 120.085 120.400 -0.123 0.000 2.283 230 K HA -0.048 4.274 4.320 0.003 0.000 0.202 230 K C 1.820 178.398 176.600 -0.036 0.000 1.048 230 K CA 0.980 57.225 56.287 -0.069 0.000 0.948 230 K CB 0.112 32.560 32.500 -0.087 0.000 0.742 230 K HN -0.012 nan 8.250 nan 0.000 0.458 231 V N 1.117 120.989 119.914 -0.071 0.000 2.407 231 V HA -0.162 3.959 4.120 0.003 0.000 0.245 231 V C 2.195 178.317 176.094 0.047 0.000 1.041 231 V CA 1.651 63.927 62.300 -0.039 0.000 1.040 231 V CB -0.217 31.503 31.823 -0.172 0.000 0.671 231 V HN 0.247 nan 8.190 nan 0.000 0.455 232 E N 0.480 120.692 120.200 0.021 0.000 2.152 232 E HA -0.098 4.254 4.350 0.003 0.000 0.192 232 E C 1.968 178.596 176.600 0.046 0.000 0.983 232 E CA 1.045 57.464 56.400 0.033 0.000 0.818 232 E CB -0.305 29.404 29.700 0.016 0.000 0.758 232 E HN 0.498 nan 8.360 nan 0.000 0.467 233 L N -0.078 121.178 121.223 0.055 0.000 2.456 233 L HA -0.004 4.338 4.340 0.003 0.000 0.224 233 L C 0.439 177.384 176.870 0.126 0.000 1.148 233 L CA 0.066 54.951 54.840 0.074 0.000 0.825 233 L CB -0.184 41.913 42.059 0.063 0.000 0.937 233 L HN 0.121 nan 8.230 nan 0.000 0.450 234 F N 1.927 121.866 119.950 -0.018 0.000 2.415 234 F HA 0.368 4.896 4.527 0.001 0.000 0.348 234 F C -1.959 173.835 175.800 -0.010 0.000 1.119 234 F CA -2.274 55.716 58.000 -0.016 0.000 1.069 234 F CB 1.200 40.182 39.000 -0.030 0.000 1.124 234 F HN -0.189 nan 8.300 nan 0.000 0.472 235 P HA 0.176 nan 4.420 nan 0.000 0.275 235 P C -0.385 176.793 177.300 -0.203 0.000 1.310 235 P CA 0.316 63.059 63.100 -0.594 0.000 0.904 235 P CB 0.433 31.630 31.700 -0.839 0.000 1.381 236 N N 0.584 119.209 118.700 -0.126 0.000 2.376 236 N HA 0.263 5.005 4.740 0.003 0.000 0.249 236 N C 0.479 175.998 175.510 0.016 0.000 1.140 236 N CA 0.297 53.315 53.050 -0.054 0.000 0.870 236 N CB 1.021 39.477 38.487 -0.053 0.000 1.124 236 N HN 0.127 nan 8.380 nan 0.000 0.505 237 G N -0.266 108.559 108.800 0.042 0.000 2.704 237 G HA2 0.489 4.451 3.960 0.003 0.000 0.293 237 G HA3 0.489 4.451 3.960 0.003 0.000 0.293 237 G C -1.412 173.555 174.900 0.113 0.000 1.421 237 G CA -0.292 44.867 45.100 0.097 0.000 0.870 237 G HN -0.141 nan 8.290 nan 0.000 0.492 238 Q N -0.199 119.698 119.800 0.163 0.000 2.359 238 Q HA 0.617 4.959 4.340 0.003 0.000 0.274 238 Q C -1.064 175.028 176.000 0.152 0.000 1.074 238 Q CA -0.708 55.193 55.803 0.163 0.000 0.810 238 Q CB 2.231 31.092 28.738 0.205 0.000 1.342 238 Q HN 0.513 nan 8.270 nan 0.000 0.427 239 S N 1.154 116.915 115.700 0.102 0.000 2.456 239 S HA 0.598 5.070 4.470 0.003 0.000 0.316 239 S C -1.214 173.424 174.600 0.064 0.000 1.089 239 S CA -0.503 57.734 58.200 0.061 0.000 1.101 239 S CB 0.735 63.958 63.200 0.038 0.000 0.995 239 S HN 0.371 nan 8.310 nan 0.000 0.468 240 V N 6.658 126.599 119.914 0.045 0.000 2.398 240 V HA 0.717 4.839 4.120 0.003 0.000 0.282 240 V C 0.558 176.652 176.094 -0.001 0.000 1.014 240 V CA 0.905 63.233 62.300 0.047 0.000 0.838 240 V CB 0.119 32.013 31.823 0.118 0.000 1.018 240 V HN 1.343 nan 8.190 nan 0.000 0.432 241 G N 6.019 114.820 108.800 0.001 0.000 2.527 241 G HA2 -0.230 3.732 3.960 0.003 0.000 0.262 241 G HA3 -0.230 3.732 3.960 0.003 0.000 0.262 241 G C 0.349 175.242 174.900 -0.013 0.000 1.153 241 G CA 0.544 45.638 45.100 -0.010 0.000 0.954 241 G HN 0.776 nan 8.290 nan 0.000 0.552 242 E N 0.699 120.883 120.200 -0.027 0.000 2.498 242 E HA 0.167 4.518 4.350 0.003 0.000 0.203 242 E C 0.964 177.539 176.600 -0.043 0.000 1.013 242 E CA -0.093 56.295 56.400 -0.019 0.000 0.927 242 E CB 0.753 30.446 29.700 -0.012 0.000 1.012 242 E HN 0.433 nan 8.360 nan 0.000 0.482 243 K N 1.641 121.982 120.400 -0.098 0.000 2.144 243 K HA 0.361 4.683 4.320 0.003 0.000 0.270 243 K C -0.691 175.785 176.600 -0.206 0.000 1.005 243 K CA -0.210 55.960 56.287 -0.194 0.000 0.932 243 K CB 0.801 33.096 32.500 -0.341 0.000 1.021 243 K HN -0.077 nan 8.250 nan 0.000 0.462 244 I N 4.610 125.063 120.570 -0.194 0.000 2.439 244 I HA 0.209 4.381 4.170 0.003 0.000 0.283 244 I C -0.976 175.096 176.117 -0.076 0.000 1.023 244 I CA -0.820 60.438 61.300 -0.070 0.000 1.100 244 I CB 0.955 39.009 38.000 0.089 0.000 1.238 244 I HN 0.479 nan 8.210 nan 0.000 0.445 245 F N 5.594 125.600 119.950 0.093 0.000 2.412 245 F HA 0.417 4.945 4.527 0.002 0.000 0.348 245 F C 0.492 176.357 175.800 0.107 0.000 1.102 245 F CA -0.275 57.763 58.000 0.064 0.000 1.196 245 F CB 0.773 39.787 39.000 0.023 0.000 1.144 245 F HN 0.299 nan 8.300 nan 0.000 0.541 246 K N 1.607 122.198 120.400 0.319 0.000 2.565 246 K HA 0.286 4.608 4.320 0.003 0.000 0.249 246 K C -0.905 175.778 176.600 0.139 0.000 0.958 246 K CA -0.490 55.939 56.287 0.237 0.000 0.806 246 K CB 1.699 34.381 32.500 0.303 0.000 1.194 246 K HN 0.672 nan 8.250 nan 0.000 0.434 247 T N 2.277 116.862 114.554 0.052 0.000 2.882 247 T HA 0.405 4.757 4.350 0.003 0.000 0.287 247 T C 1.142 175.792 174.700 -0.084 0.000 0.992 247 T CA 0.157 62.234 62.100 -0.038 0.000 1.076 247 T CB 1.297 70.126 68.868 -0.065 0.000 0.961 247 T HN 0.665 nan 8.240 nan 0.000 0.490 248 A N 3.162 125.854 122.820 -0.214 0.000 1.898 248 A HA 0.392 4.714 4.320 0.003 0.000 0.216 248 A C 1.819 179.235 177.584 -0.279 0.000 1.181 248 A CA 1.309 53.151 52.037 -0.325 0.000 0.620 248 A CB -0.992 17.540 19.000 -0.780 0.000 0.819 248 A HN 1.913 nan 8.150 nan 0.000 0.442 249 G N -2.717 105.895 108.800 -0.313 0.000 2.168 249 G HA2 -0.053 3.909 3.960 0.003 0.000 0.197 249 G HA3 -0.053 3.909 3.960 0.003 0.000 0.197 249 G C 0.024 174.924 174.900 0.000 0.000 0.997 249 G CA 0.117 45.152 45.100 -0.109 0.000 0.658 249 G HN 1.439 nan 8.290 nan 0.000 0.513 250 F N -0.835 119.124 119.950 0.016 0.000 2.664 250 F HA 0.851 5.380 4.527 0.004 0.000 0.317 250 F C -0.120 175.695 175.800 0.026 0.000 1.108 250 F CA -1.580 56.430 58.000 0.017 0.000 0.957 250 F CB 1.029 40.039 39.000 0.018 0.000 1.365 250 F HN 0.612 nan 8.300 nan 0.000 0.475 251 V N -0.091 120.036 119.914 0.356 0.000 2.713 251 V HA 0.859 4.981 4.120 0.003 0.000 0.307 251 V C -0.756 175.544 176.094 0.342 0.000 1.052 251 V CA -0.668 61.777 62.300 0.242 0.000 0.967 251 V CB 1.541 33.443 31.823 0.131 0.000 1.019 251 V HN 0.892 nan 8.190 nan 0.000 0.459 252 K N 2.383 122.953 120.400 0.282 0.000 2.522 252 K HA 0.613 4.935 4.320 0.003 0.000 0.275 252 K C -3.042 173.727 176.600 0.281 0.000 1.006 252 K CA -1.908 54.534 56.287 0.258 0.000 0.890 252 K CB 2.269 34.931 32.500 0.271 0.000 1.475 252 K HN 0.426 nan 8.250 nan 0.000 0.441 253 P HA 0.115 nan 4.420 nan 0.000 0.273 253 P C 0.633 178.028 177.300 0.158 0.000 1.250 253 P CA -0.324 62.928 63.100 0.254 0.000 0.793 253 P CB 0.284 32.072 31.700 0.147 0.000 1.011 254 F N 0.889 120.718 119.950 -0.202 0.000 2.126 254 F HA -0.224 4.304 4.527 0.002 0.000 0.299 254 F C 1.800 177.434 175.800 -0.277 0.000 1.096 254 F CA 2.305 59.925 58.000 -0.633 0.000 1.255 254 F CB -1.184 37.297 39.000 -0.865 0.000 0.997 254 F HN 0.159 nan 8.300 nan 0.000 0.479 255 T N -0.266 114.107 114.554 -0.301 0.000 2.812 255 T HA -0.124 4.228 4.350 0.003 0.000 0.264 255 T C 1.606 176.150 174.700 -0.259 0.000 1.042 255 T CA 1.520 63.411 62.100 -0.347 0.000 1.140 255 T CB -0.247 68.564 68.868 -0.096 0.000 0.870 255 T HN 0.199 nan 8.240 nan 0.000 0.445 256 E N 1.546 121.669 120.200 -0.128 0.000 2.047 256 E HA 0.058 4.410 4.350 0.003 0.000 0.191 256 E C 2.462 179.024 176.600 -0.063 0.000 0.987 256 E CA 1.156 57.523 56.400 -0.056 0.000 0.799 256 E CB -0.599 29.113 29.700 0.020 0.000 0.752 256 E HN 0.461 nan 8.360 nan 0.000 0.449 257 A N 0.839 123.615 122.820 -0.072 0.000 1.883 257 A HA -0.339 3.983 4.320 0.003 0.000 0.217 257 A C 2.214 179.692 177.584 -0.176 0.000 1.186 257 A CA 2.076 54.074 52.037 -0.065 0.000 0.624 257 A CB -0.766 18.231 19.000 -0.006 0.000 0.822 257 A HN 0.334 nan 8.150 nan 0.000 0.444 258 Q N -0.940 118.624 119.800 -0.393 0.000 2.061 258 Q HA -0.219 4.123 4.340 0.003 0.000 0.204 258 Q C 2.016 177.877 176.000 -0.231 0.000 0.984 258 Q CA 1.894 57.442 55.803 -0.425 0.000 0.846 258 Q CB -0.298 27.960 28.738 -0.801 0.000 0.902 258 Q HN 0.518 nan 8.270 nan 0.000 0.421 259 L N 0.794 121.900 121.223 -0.194 0.000 1.989 259 L HA -0.212 4.130 4.340 0.003 0.000 0.211 259 L C 2.206 179.047 176.870 -0.049 0.000 1.071 259 L CA 1.695 56.475 54.840 -0.100 0.000 0.749 259 L CB -0.685 41.329 42.059 -0.076 0.000 0.890 259 L HN 0.362 nan 8.230 nan 0.000 0.431 260 L N -1.483 119.723 121.223 -0.027 0.000 2.051 260 L HA -0.373 3.969 4.340 0.003 0.000 0.214 260 L C 2.582 179.466 176.870 0.024 0.000 1.076 260 L CA 1.875 56.730 54.840 0.026 0.000 0.758 260 L CB -0.775 41.322 42.059 0.063 0.000 0.890 260 L HN 0.462 nan 8.230 nan 0.000 0.433 261 c N -1.051 117.533 118.600 -0.026 0.000 2.489 261 c HA -0.120 4.452 4.570 0.003 0.000 0.279 261 c C 2.889 176.965 174.090 -0.024 0.000 1.266 261 c CA 1.242 57.544 56.329 -0.046 0.000 1.707 261 c CB -0.860 41.580 42.510 -0.118 0.000 2.059 261 c HN 0.542 nan 8.230 nan 0.000 0.481 262 T N 0.784 115.314 114.554 -0.040 0.000 2.737 262 T HA -0.259 4.092 4.350 0.003 0.000 0.269 262 T C 1.690 176.399 174.700 0.016 0.000 1.040 262 T CA 1.545 63.634 62.100 -0.019 0.000 1.142 262 T CB -0.358 68.490 68.868 -0.035 0.000 0.861 262 T HN 0.657 nan 8.240 nan 0.000 0.456 263 Q N 0.259 120.074 119.800 0.024 0.000 2.269 263 Q HA 0.220 4.562 4.340 0.003 0.000 0.201 263 Q C 2.405 178.449 176.000 0.073 0.000 0.946 263 Q CA 0.801 56.627 55.803 0.040 0.000 0.877 263 Q CB -0.093 28.664 28.738 0.031 0.000 0.963 263 Q HN 0.550 nan 8.270 nan 0.000 0.472 264 A N 0.412 123.302 122.820 0.117 0.000 2.252 264 A HA 0.262 4.584 4.320 0.003 0.000 0.207 264 A C 1.274 179.002 177.584 0.240 0.000 1.194 264 A CA 0.729 52.878 52.037 0.187 0.000 0.809 264 A CB -0.493 18.690 19.000 0.304 0.000 0.814 264 A HN 0.419 nan 8.150 nan 0.000 0.482 265 G N -2.305 106.592 108.800 0.161 0.000 2.182 265 G HA2 0.087 4.049 3.960 0.003 0.000 0.248 265 G HA3 0.087 4.049 3.960 0.003 0.000 0.248 265 G C 0.625 175.639 174.900 0.189 0.000 1.042 265 G CA 0.548 45.735 45.100 0.145 0.000 0.775 265 G HN 1.503 nan 8.290 nan 0.000 0.501 266 G N -1.027 107.837 108.800 0.108 0.000 3.187 266 G HA2 0.964 4.925 3.960 0.003 0.000 0.175 266 G HA3 0.964 4.925 3.960 0.003 0.000 0.175 266 G C -0.468 174.347 174.900 -0.142 0.000 1.112 266 G CA 0.856 45.903 45.100 -0.090 0.000 0.821 266 G HN 1.569 nan 8.290 nan 0.000 0.636 267 Q N -1.553 118.091 119.800 -0.259 0.000 2.943 267 Q HA 0.485 4.826 4.340 0.003 0.000 0.305 267 Q C -1.461 174.441 176.000 -0.163 0.000 0.873 267 Q CA -0.956 54.754 55.803 -0.154 0.000 0.773 267 Q CB 0.940 29.632 28.738 -0.077 0.000 1.501 267 Q HN 0.445 nan 8.270 nan 0.000 0.442 268 L N 1.619 122.795 121.223 -0.079 0.000 2.461 268 L HA 0.488 4.830 4.340 0.003 0.000 0.272 268 L C 0.452 177.336 176.870 0.024 0.000 1.197 268 L CA -0.128 54.693 54.840 -0.032 0.000 0.836 268 L CB 0.557 42.622 42.059 0.010 0.000 1.105 268 L HN 0.855 nan 8.230 nan 0.000 0.477 269 A N 2.683 125.542 122.820 0.064 0.000 2.580 269 A HA 0.135 4.456 4.320 0.003 0.000 0.244 269 A C 0.313 177.981 177.584 0.141 0.000 1.045 269 A CA 0.269 52.423 52.037 0.196 0.000 0.761 269 A CB -0.195 18.838 19.000 0.055 0.000 0.962 269 A HN 0.664 nan 8.150 nan 0.000 0.512 270 S N 5.363 121.221 115.700 0.264 0.000 2.112 270 S HA 0.352 4.823 4.470 0.003 0.000 0.151 270 S C -2.768 172.045 174.600 0.354 0.000 1.723 270 S CA -0.868 57.486 58.200 0.257 0.000 1.263 270 S CB 0.702 64.091 63.200 0.314 0.000 1.194 270 S HN 0.705 nan 8.310 nan 0.000 0.419 271 P HA 0.150 nan 4.420 nan 0.000 0.263 271 P C -0.090 177.450 177.300 0.400 0.000 1.195 271 P CA -0.025 63.307 63.100 0.387 0.000 0.762 271 P CB 0.715 32.633 31.700 0.363 0.000 0.799 272 R N 1.100 121.722 120.500 0.203 0.000 2.437 272 R HA 0.189 4.531 4.340 0.003 0.000 0.257 272 R C 0.616 176.845 176.300 -0.118 0.000 0.927 272 R CA 0.090 56.292 56.100 0.170 0.000 1.078 272 R CB 0.432 30.796 30.300 0.107 0.000 1.161 272 R HN 0.666 nan 8.270 nan 0.000 0.529 273 S N -2.530 112.841 115.700 -0.548 0.000 2.643 273 S HA 0.505 4.977 4.470 0.003 0.000 0.270 273 S C 0.581 174.535 174.600 -1.076 0.000 1.166 273 S CA -0.440 57.265 58.200 -0.825 0.000 0.815 273 S CB 1.213 64.238 63.200 -0.292 0.000 1.139 273 S HN -0.051 nan 8.310 nan 0.000 0.472 274 A N 1.386 123.812 122.820 -0.656 0.000 1.851 274 A HA 0.202 4.524 4.320 0.003 0.000 0.216 274 A C 2.434 179.923 177.584 -0.158 0.000 1.195 274 A CA 2.604 54.475 52.037 -0.277 0.000 0.622 274 A CB -1.862 17.090 19.000 -0.081 0.000 0.831 274 A HN 1.788 nan 8.150 nan 0.000 0.444 275 A N -0.375 122.378 122.820 -0.113 0.000 1.917 275 A HA -0.241 4.081 4.320 0.003 0.000 0.219 275 A C 1.951 179.539 177.584 0.005 0.000 1.182 275 A CA 1.899 53.913 52.037 -0.038 0.000 0.633 275 A CB -0.607 18.378 19.000 -0.025 0.000 0.819 275 A HN 0.688 nan 8.150 nan 0.000 0.448 276 E N -0.923 119.274 120.200 -0.005 0.000 2.072 276 E HA -0.179 4.172 4.350 0.003 0.000 0.190 276 E C 1.964 178.631 176.600 0.112 0.000 0.982 276 E CA 1.144 57.639 56.400 0.159 0.000 0.803 276 E CB -0.283 29.525 29.700 0.180 0.000 0.755 276 E HN 0.713 nan 8.360 nan 0.000 0.453 277 N N 0.886 119.587 118.700 0.002 0.000 2.166 277 N HA -0.149 4.593 4.740 0.003 0.000 0.186 277 N C 1.711 177.227 175.510 0.010 0.000 1.019 277 N CA 1.379 54.461 53.050 0.053 0.000 0.856 277 N CB -0.027 38.576 38.487 0.193 0.000 0.993 277 N HN 0.139 nan 8.380 nan 0.000 0.426 278 A N 0.202 123.029 122.820 0.011 0.000 1.902 278 A HA 0.041 4.362 4.320 0.003 0.000 0.217 278 A C 2.288 179.875 177.584 0.004 0.000 1.181 278 A CA 1.734 53.779 52.037 0.013 0.000 0.623 278 A CB -1.132 17.878 19.000 0.016 0.000 0.818 278 A HN 0.412 nan 8.150 nan 0.000 0.443 279 A N -0.693 122.144 122.820 0.027 0.000 1.930 279 A HA 0.025 4.347 4.320 0.003 0.000 0.217 279 A C 2.113 179.661 177.584 -0.061 0.000 1.175 279 A CA 1.658 53.731 52.037 0.060 0.000 0.627 279 A CB -0.498 18.629 19.000 0.211 0.000 0.815 279 A HN 0.679 nan 8.150 nan 0.000 0.443 280 L N -0.291 120.755 121.223 -0.295 0.000 2.072 280 L HA -0.113 4.228 4.340 0.003 0.000 0.205 280 L C 2.450 179.172 176.870 -0.248 0.000 1.079 280 L CA 2.470 56.978 54.840 -0.554 0.000 0.752 280 L CB -0.708 40.810 42.059 -0.902 0.000 0.906 280 L HN 0.583 nan 8.230 nan 0.000 0.436 281 Q N -0.844 118.876 119.800 -0.133 0.000 2.135 281 Q HA -0.280 4.061 4.340 0.003 0.000 0.204 281 Q C 2.089 178.066 176.000 -0.038 0.000 0.981 281 Q CA 2.032 57.802 55.803 -0.054 0.000 0.856 281 Q CB -0.120 28.619 28.738 0.001 0.000 0.902 281 Q HN 0.689 nan 8.270 nan 0.000 0.425 282 Q N 0.170 119.951 119.800 -0.032 0.000 2.014 282 Q HA -0.223 4.119 4.340 0.003 0.000 0.207 282 Q C 2.310 178.299 176.000 -0.019 0.000 0.993 282 Q CA 1.943 57.740 55.803 -0.010 0.000 0.850 282 Q CB -0.320 28.424 28.738 0.010 0.000 0.916 282 Q HN 0.446 nan 8.270 nan 0.000 0.417 283 L N 0.067 121.268 121.223 -0.036 0.000 2.043 283 L HA -0.221 4.121 4.340 0.003 0.000 0.212 283 L C 2.444 179.285 176.870 -0.048 0.000 1.075 283 L CA 0.883 55.699 54.840 -0.039 0.000 0.752 283 L CB -0.628 41.402 42.059 -0.049 0.000 0.891 283 L HN 0.106 nan 8.230 nan 0.000 0.432 284 V N -0.877 119.002 119.914 -0.059 0.000 2.270 284 V HA -0.234 3.887 4.120 0.003 0.000 0.245 284 V C 2.445 178.528 176.094 -0.019 0.000 1.043 284 V CA 1.516 63.789 62.300 -0.045 0.000 1.014 284 V CB -0.281 31.514 31.823 -0.047 0.000 0.645 284 V HN 0.171 nan 8.190 nan 0.000 0.447 285 V N 0.461 120.370 119.914 -0.009 0.000 2.324 285 V HA -0.333 3.789 4.120 0.003 0.000 0.250 285 V C 2.670 178.761 176.094 -0.005 0.000 1.060 285 V CA 2.317 64.617 62.300 0.000 0.000 1.042 285 V CB -1.109 30.716 31.823 0.005 0.000 0.650 285 V HN 0.583 nan 8.190 nan 0.000 0.450 286 A N -1.355 121.459 122.820 -0.010 0.000 1.929 286 A HA -0.113 4.208 4.320 0.003 0.000 0.216 286 A C 2.180 179.753 177.584 -0.019 0.000 1.176 286 A CA 1.247 53.277 52.037 -0.013 0.000 0.628 286 A CB -0.265 18.725 19.000 -0.017 0.000 0.816 286 A HN 0.348 nan 8.150 nan 0.000 0.444 287 K N -0.761 119.625 120.400 -0.023 0.000 2.404 287 K HA 0.023 4.345 4.320 0.003 0.000 0.194 287 K C 0.275 176.867 176.600 -0.013 0.000 1.023 287 K CA 0.260 56.534 56.287 -0.022 0.000 1.094 287 K CB -0.210 32.271 32.500 -0.032 0.000 0.841 287 K HN 0.460 nan 8.250 nan 0.000 0.523 288 N N 1.908 120.602 118.700 -0.009 0.000 2.693 288 N HA -0.185 4.557 4.740 0.003 0.000 0.249 288 N C -1.216 174.293 175.510 -0.002 0.000 1.119 288 N CA 0.752 53.800 53.050 -0.004 0.000 0.717 288 N CB -0.434 38.051 38.487 -0.004 0.000 1.071 288 N HN 0.132 nan 8.380 nan 0.000 0.555 289 E N -0.419 119.777 120.200 -0.007 0.000 2.224 289 E HA 0.558 4.910 4.350 0.003 0.000 0.265 289 E C -0.342 176.248 176.600 -0.017 0.000 0.878 289 E CA -0.566 55.828 56.400 -0.010 0.000 0.759 289 E CB 1.404 31.093 29.700 -0.018 0.000 1.164 289 E HN 0.342 nan 8.360 nan 0.000 0.414 290 A N 2.340 125.161 122.820 0.000 0.000 2.520 290 A HA 0.494 4.816 4.320 0.003 0.000 0.245 290 A C 0.186 177.683 177.584 -0.145 0.000 1.072 290 A CA 0.254 52.279 52.037 -0.021 0.000 0.761 290 A CB 0.185 19.225 19.000 0.067 0.000 1.004 290 A HN 0.574 nan 8.150 nan 0.000 0.499 291 A N 2.132 124.843 122.820 -0.181 0.000 2.299 291 A HA 0.779 5.101 4.320 0.003 0.000 0.332 291 A C -0.514 176.927 177.584 -0.238 0.000 1.131 291 A CA -0.506 51.420 52.037 -0.185 0.000 0.844 291 A CB 0.393 19.311 19.000 -0.137 0.000 1.251 291 A HN 0.673 nan 8.150 nan 0.000 0.486 292 F N 0.095 119.975 119.950 -0.118 0.000 2.371 292 F HA 0.569 5.098 4.527 0.003 0.000 0.329 292 F C 0.422 176.128 175.800 -0.158 0.000 1.107 292 F CA -0.365 57.572 58.000 -0.106 0.000 1.137 292 F CB 1.000 40.023 39.000 0.038 0.000 1.214 292 F HN 0.346 nan 8.300 nan 0.000 0.536 293 L N 0.899 122.184 121.223 0.103 0.000 2.286 293 L HA 0.353 4.695 4.340 0.003 0.000 0.265 293 L C 1.049 177.948 176.870 0.049 0.000 1.012 293 L CA -0.602 54.191 54.840 -0.078 0.000 0.818 293 L CB 1.788 43.602 42.059 -0.408 0.000 1.337 293 L HN 0.653 nan 8.230 nan 0.000 0.438 294 S N -0.597 115.129 115.700 0.044 0.000 2.461 294 S HA 0.044 4.516 4.470 0.003 0.000 0.228 294 S C 0.685 175.347 174.600 0.103 0.000 1.005 294 S CA 0.133 58.422 58.200 0.149 0.000 0.942 294 S CB -0.193 63.082 63.200 0.126 0.000 0.776 294 S HN 0.429 nan 8.310 nan 0.000 0.514 295 M N 3.188 122.760 119.600 -0.048 0.000 2.238 295 M HA 0.362 4.844 4.480 0.003 0.000 0.347 295 M C 0.203 176.528 176.300 0.043 0.000 1.173 295 M CA 0.578 55.844 55.300 -0.056 0.000 1.147 295 M CB 0.783 33.269 32.600 -0.191 0.000 1.547 295 M HN 0.409 nan 8.290 nan 0.000 0.455 296 T N -1.838 112.806 114.554 0.150 0.000 2.923 296 T HA 0.574 4.926 4.350 0.003 0.000 0.311 296 T C -0.784 173.889 174.700 -0.045 0.000 1.183 296 T CA -1.090 61.064 62.100 0.090 0.000 1.020 296 T CB 1.486 70.298 68.868 -0.094 0.000 1.165 296 T HN 0.685 nan 8.240 nan 0.000 0.482 297 D N 0.293 120.449 120.400 -0.407 0.000 2.772 297 D HA 0.229 4.871 4.640 0.003 0.000 0.272 297 D C 0.958 177.067 176.300 -0.318 0.000 1.314 297 D CA -0.574 53.079 54.000 -0.579 0.000 0.835 297 D CB 0.057 40.129 40.800 -1.213 0.000 1.080 297 D HN 0.349 nan 8.370 nan 0.000 0.482 298 S N 0.057 115.644 115.700 -0.188 0.000 2.419 298 S HA -0.134 4.338 4.470 0.003 0.000 0.233 298 S C 1.586 176.131 174.600 -0.092 0.000 1.016 298 S CA 0.730 58.859 58.200 -0.118 0.000 0.974 298 S CB 0.241 63.399 63.200 -0.071 0.000 0.786 298 S HN 0.369 nan 8.310 nan 0.000 0.492 299 K N 0.709 121.055 120.400 -0.089 0.000 2.019 299 K HA 0.051 4.373 4.320 0.003 0.000 0.209 299 K C 0.021 176.576 176.600 -0.075 0.000 1.032 299 K CA 0.899 57.149 56.287 -0.061 0.000 0.947 299 K CB -0.115 32.363 32.500 -0.038 0.000 0.757 299 K HN 0.140 nan 8.250 nan 0.000 0.444 300 T N 2.244 116.741 114.554 -0.095 0.000 2.753 300 T HA 0.072 4.424 4.350 0.003 0.000 0.297 300 T C -0.928 173.677 174.700 -0.159 0.000 0.981 300 T CA -0.335 61.705 62.100 -0.100 0.000 0.956 300 T CB 1.334 70.158 68.868 -0.073 0.000 0.936 300 T HN 0.123 nan 8.240 nan 0.000 0.463 301 E N 2.473 122.588 120.200 -0.142 0.000 2.463 301 E HA 0.311 4.662 4.350 0.003 0.000 0.248 301 E C 1.254 177.743 176.600 -0.186 0.000 1.106 301 E CA 1.017 57.312 56.400 -0.175 0.000 0.946 301 E CB -0.709 28.921 29.700 -0.116 0.000 0.971 301 E HN 0.890 nan 8.360 nan 0.000 0.478 302 G N 4.381 113.005 108.800 -0.294 0.000 2.231 302 G HA2 -0.243 3.719 3.960 0.003 0.000 0.206 302 G HA3 -0.243 3.719 3.960 0.003 0.000 0.206 302 G C 0.094 174.876 174.900 -0.196 0.000 0.996 302 G CA 0.088 45.053 45.100 -0.225 0.000 0.645 302 G HN 0.561 nan 8.290 nan 0.000 0.498 303 K N 0.868 121.123 120.400 -0.242 0.000 2.334 303 K HA 0.612 4.934 4.320 0.003 0.000 0.265 303 K C -0.908 175.581 176.600 -0.184 0.000 1.039 303 K CA -0.783 55.435 56.287 -0.116 0.000 0.920 303 K CB 0.035 32.498 32.500 -0.062 0.000 1.160 303 K HN 0.008 nan 8.250 nan 0.000 0.451 304 F N 2.185 122.165 119.950 0.049 0.000 2.396 304 F HA 0.227 4.757 4.527 0.005 0.000 0.343 304 F C 0.907 176.702 175.800 -0.009 0.000 1.104 304 F CA 0.155 58.179 58.000 0.040 0.000 1.161 304 F CB 1.718 40.803 39.000 0.142 0.000 1.146 304 F HN 0.473 nan 8.300 nan 0.000 0.522 305 T N -0.315 114.311 114.554 0.121 0.000 2.900 305 T HA 0.522 4.873 4.350 0.003 0.000 0.303 305 T C -0.768 173.923 174.700 -0.016 0.000 1.142 305 T CA -0.975 61.154 62.100 0.049 0.000 1.007 305 T CB 0.835 69.768 68.868 0.109 0.000 1.156 305 T HN 0.304 nan 8.240 nan 0.000 0.490 306 Y N 1.190 121.563 120.300 0.121 0.000 2.279 306 Y HA 0.260 4.811 4.550 0.002 0.000 0.350 306 Y C -1.155 174.795 175.900 0.082 0.000 1.288 306 Y CA -1.624 56.535 58.100 0.097 0.000 1.547 306 Y CB -0.303 38.207 38.460 0.083 0.000 1.381 306 Y HN 0.435 nan 8.280 nan 0.000 0.630 307 P HA -0.179 nan 4.420 nan 0.000 0.216 307 P C 1.343 178.718 177.300 0.124 0.000 1.150 307 P CA 2.494 65.683 63.100 0.149 0.000 0.837 307 P CB -0.246 31.523 31.700 0.115 0.000 0.786 308 T N -4.954 109.682 114.554 0.136 0.000 2.977 308 T HA 0.068 4.420 4.350 0.003 0.000 0.271 308 T C 1.698 176.458 174.700 0.100 0.000 1.105 308 T CA 1.207 63.363 62.100 0.093 0.000 1.116 308 T CB -1.043 67.864 68.868 0.064 0.000 0.878 308 T HN 0.282 nan 8.240 nan 0.000 0.509 309 G N 1.694 110.578 108.800 0.139 0.000 2.213 309 G HA2 -0.225 3.737 3.960 0.003 0.000 0.226 309 G HA3 -0.225 3.737 3.960 0.003 0.000 0.226 309 G C -0.116 174.872 174.900 0.148 0.000 0.992 309 G CA -0.062 45.109 45.100 0.118 0.000 0.632 309 G HN 0.943 nan 8.290 nan 0.000 0.511 310 E N 1.421 121.741 120.200 0.199 0.000 2.392 310 E HA 0.591 4.943 4.350 0.003 0.000 0.264 310 E C 0.312 177.120 176.600 0.346 0.000 1.024 310 E CA 0.047 56.581 56.400 0.224 0.000 0.903 310 E CB 0.917 30.713 29.700 0.161 0.000 0.963 310 E HN 0.100 nan 8.360 nan 0.000 0.432 311 S N 2.020 117.871 115.700 0.252 0.000 2.584 311 S HA 0.111 4.583 4.470 0.003 0.000 0.270 311 S C 0.466 175.298 174.600 0.386 0.000 1.346 311 S CA -0.678 57.668 58.200 0.244 0.000 1.018 311 S CB 0.260 63.560 63.200 0.166 0.000 0.899 311 S HN 0.354 nan 8.310 nan 0.000 0.542 312 L N 2.292 123.678 121.223 0.272 0.000 2.485 312 L HA 0.085 4.427 4.340 0.003 0.000 0.275 312 L C 1.359 178.432 176.870 0.338 0.000 1.207 312 L CA -0.280 54.742 54.840 0.304 0.000 0.855 312 L CB 0.300 42.443 42.059 0.140 0.000 1.114 312 L HN 0.643 nan 8.230 nan 0.000 0.485 313 V N 0.454 120.624 119.914 0.426 0.000 3.621 313 V HA 0.171 4.293 4.120 0.003 0.000 0.263 313 V C -0.040 176.214 176.094 0.266 0.000 1.272 313 V CA 0.001 62.465 62.300 0.274 0.000 1.080 313 V CB -0.276 31.674 31.823 0.211 0.000 0.816 313 V HN 0.683 nan 8.190 nan 0.000 0.451 314 Y N 1.164 121.550 120.300 0.143 0.000 2.562 314 Y HA 0.757 5.307 4.550 0.001 0.000 0.345 314 Y C -0.592 175.227 175.900 -0.135 0.000 1.045 314 Y CA -0.088 58.019 58.100 0.011 0.000 1.028 314 Y CB 2.128 40.606 38.460 0.029 0.000 1.297 314 Y HN 0.269 nan 8.280 nan 0.000 0.463 315 S N 2.838 117.728 115.700 -1.349 0.000 2.596 315 S HA 0.475 4.947 4.470 0.003 0.000 0.270 315 S C -1.636 171.737 174.600 -2.046 0.000 1.155 315 S CA -0.855 56.292 58.200 -1.755 0.000 0.827 315 S CB 1.818 64.430 63.200 -0.980 0.000 1.130 315 S HN 0.739 nan 8.310 nan 0.000 0.467 316 N N -0.083 117.183 118.700 -2.390 0.000 2.595 316 N HA 0.299 5.041 4.740 0.003 0.000 0.291 316 N C -1.731 173.156 175.510 -1.038 0.000 1.706 316 N CA -0.496 51.642 53.050 -1.519 0.000 0.867 316 N CB 0.118 37.796 38.487 -1.349 0.000 1.414 316 N HN 0.703 nan 8.380 nan 0.000 0.492 317 W N 1.840 122.787 121.300 -0.588 0.000 2.295 317 W HA 0.280 4.943 4.660 0.003 0.000 0.335 317 W C 1.155 177.605 176.519 -0.116 0.000 1.351 317 W CA -0.603 56.608 57.345 -0.224 0.000 1.273 317 W CB 0.440 29.806 29.460 -0.157 0.000 1.214 317 W HN 0.170 nan 8.180 nan 0.000 0.563 318 A N 5.909 128.908 122.820 0.298 0.000 2.466 318 A HA 0.247 4.568 4.320 0.003 0.000 0.238 318 A C -2.142 175.544 177.584 0.169 0.000 1.074 318 A CA -1.238 50.934 52.037 0.225 0.000 0.774 318 A CB -0.462 18.730 19.000 0.319 0.000 1.015 318 A HN 0.413 nan 8.150 nan 0.000 0.498 319 P HA 0.220 nan 4.420 nan 0.000 0.258 319 P C 0.786 178.120 177.300 0.056 0.000 1.187 319 P CA 2.086 65.225 63.100 0.064 0.000 0.767 319 P CB 0.258 31.984 31.700 0.044 0.000 0.770 320 G N 1.601 110.418 108.800 0.027 0.000 2.132 320 G HA2 -0.161 3.801 3.960 0.003 0.000 0.228 320 G HA3 -0.161 3.801 3.960 0.003 0.000 0.228 320 G C -0.178 174.712 174.900 -0.017 0.000 1.000 320 G CA -0.458 44.643 45.100 0.002 0.000 0.693 320 G HN 0.472 nan 8.290 nan 0.000 0.515 321 E N 0.395 120.578 120.200 -0.028 0.000 2.256 321 E HA 0.560 4.912 4.350 0.003 0.000 0.267 321 E C -2.337 173.936 176.600 -0.545 0.000 0.892 321 E CA -1.711 54.614 56.400 -0.125 0.000 0.775 321 E CB 2.768 32.558 29.700 0.149 0.000 1.207 321 E HN 0.246 nan 8.360 nan 0.000 0.420 322 P HA 0.261 nan 4.420 nan 0.000 0.278 322 P C -0.029 177.134 177.300 -0.228 0.000 1.266 322 P CA -0.310 62.477 63.100 -0.522 0.000 0.807 322 P CB 1.035 32.359 31.700 -0.627 0.000 1.094 323 N N -0.992 117.646 118.700 -0.102 0.000 2.118 323 N HA -0.010 4.732 4.740 0.003 0.000 0.226 323 N C 0.047 175.541 175.510 -0.026 0.000 1.305 323 N CA 0.002 53.018 53.050 -0.057 0.000 0.890 323 N CB -0.796 37.673 38.487 -0.029 0.000 1.118 323 N HN 0.290 nan 8.380 nan 0.000 0.511 324 D N 0.845 121.242 120.400 -0.005 0.000 2.701 324 D HA -0.250 4.392 4.640 0.003 0.000 0.235 324 D C -0.801 175.505 176.300 0.009 0.000 1.155 324 D CA 0.916 54.922 54.000 0.011 0.000 0.649 324 D CB -1.535 39.256 40.800 -0.015 0.000 1.050 324 D HN 0.611 nan 8.370 nan 0.000 0.425 325 D N -1.306 119.105 120.400 0.018 0.000 2.474 325 D HA 0.317 4.959 4.640 0.003 0.000 0.232 325 D C 1.794 178.105 176.300 0.017 0.000 1.177 325 D CA 2.300 56.311 54.000 0.018 0.000 0.876 325 D CB 0.131 40.948 40.800 0.029 0.000 1.208 325 D HN 0.471 nan 8.370 nan 0.000 0.464 326 G N 1.566 110.373 108.800 0.013 0.000 2.196 326 G HA2 -0.241 3.721 3.960 0.003 0.000 0.268 326 G HA3 -0.241 3.721 3.960 0.003 0.000 0.268 326 G C 1.077 175.981 174.900 0.007 0.000 0.975 326 G CA 0.679 45.786 45.100 0.012 0.000 0.648 326 G HN 1.685 nan 8.290 nan 0.000 0.538 327 G N -1.952 106.849 108.800 0.002 0.000 2.141 327 G HA2 0.235 4.197 3.960 0.003 0.000 0.242 327 G HA3 0.235 4.197 3.960 0.003 0.000 0.242 327 G C 0.362 175.259 174.900 -0.006 0.000 0.982 327 G CA 1.257 46.354 45.100 -0.005 0.000 0.662 327 G HN 2.623 nan 8.290 nan 0.000 0.527 328 S N -1.139 114.563 115.700 0.003 0.000 2.481 328 S HA 0.615 5.087 4.470 0.003 0.000 0.262 328 S C -1.109 173.504 174.600 0.022 0.000 1.061 328 S CA -0.492 57.710 58.200 0.003 0.000 1.039 328 S CB 1.757 64.960 63.200 0.005 0.000 1.170 328 S HN 0.429 nan 8.310 nan 0.000 0.437 329 E N 1.553 121.769 120.200 0.027 0.000 2.646 329 E HA 0.205 4.557 4.350 0.003 0.000 0.336 329 E C -1.124 175.532 176.600 0.095 0.000 1.027 329 E CA -0.346 56.093 56.400 0.067 0.000 0.765 329 E CB 1.041 30.794 29.700 0.087 0.000 1.545 329 E HN 0.537 nan 8.360 nan 0.000 0.382 330 D N 0.427 120.851 120.400 0.040 0.000 2.367 330 D HA 0.070 4.712 4.640 0.003 0.000 0.207 330 D C 0.443 176.789 176.300 0.076 0.000 1.034 330 D CA 0.351 54.349 54.000 -0.002 0.000 0.861 330 D CB 0.359 41.097 40.800 -0.103 0.000 0.943 330 D HN 0.257 nan 8.370 nan 0.000 0.515 331 c N -0.117 118.494 118.600 0.018 0.000 2.451 331 c HA 0.753 5.324 4.570 0.003 0.000 0.391 331 c C 0.347 174.484 174.090 0.079 0.000 1.286 331 c CA -0.817 55.447 56.329 -0.107 0.000 1.935 331 c CB 2.047 44.312 42.510 -0.409 0.000 2.188 331 c HN -0.100 nan 8.230 nan 0.000 0.523 332 V N 1.125 121.045 119.914 0.010 0.000 2.789 332 V HA 0.532 4.654 4.120 0.003 0.000 0.311 332 V C -0.572 175.436 176.094 -0.143 0.000 1.073 332 V CA -0.362 61.851 62.300 -0.144 0.000 0.921 332 V CB 1.870 33.418 31.823 -0.458 0.000 1.009 332 V HN 1.030 nan 8.190 nan 0.000 0.426 333 E N 4.150 124.131 120.200 -0.365 0.000 2.266 333 E HA 0.698 5.050 4.350 0.003 0.000 0.268 333 E C -1.102 175.081 176.600 -0.695 0.000 0.879 333 E CA -0.781 55.315 56.400 -0.507 0.000 0.762 333 E CB 3.047 32.417 29.700 -0.550 0.000 1.199 333 E HN 0.614 nan 8.360 nan 0.000 0.422 334 I N 3.163 123.382 120.570 -0.585 0.000 2.353 334 I HA 0.343 4.515 4.170 0.003 0.000 0.293 334 I C -1.036 174.918 176.117 -0.272 0.000 0.992 334 I CA -0.793 60.232 61.300 -0.459 0.000 1.268 334 I CB 0.406 38.209 38.000 -0.329 0.000 1.387 334 I HN 0.520 nan 8.210 nan 0.000 0.478 335 F N 3.587 123.521 119.950 -0.028 0.000 2.291 335 F HA 0.252 4.779 4.527 0.001 0.000 0.305 335 F C 2.038 177.824 175.800 -0.023 0.000 1.171 335 F CA -0.514 57.471 58.000 -0.025 0.000 1.090 335 F CB 0.357 39.361 39.000 0.008 0.000 1.436 335 F HN 0.561 nan 8.300 nan 0.000 0.509 336 T N -2.548 112.136 114.554 0.217 0.000 2.995 336 T HA -0.124 4.227 4.350 0.003 0.000 0.269 336 T C 0.940 175.692 174.700 0.088 0.000 1.091 336 T CA 1.154 63.310 62.100 0.094 0.000 1.128 336 T CB -0.733 68.160 68.868 0.042 0.000 0.891 336 T HN 0.554 nan 8.240 nan 0.000 0.492 337 N N 0.901 119.678 118.700 0.128 0.000 2.336 337 N HA 0.360 5.102 4.740 0.003 0.000 0.189 337 N C 1.490 177.075 175.510 0.125 0.000 1.113 337 N CA 0.489 53.598 53.050 0.099 0.000 0.858 337 N CB -0.072 38.457 38.487 0.070 0.000 0.970 337 N HN 0.490 nan 8.380 nan 0.000 0.471 338 G N -0.545 108.352 108.800 0.162 0.000 2.317 338 G HA2 -0.302 3.660 3.960 0.003 0.000 0.227 338 G HA3 -0.302 3.660 3.960 0.003 0.000 0.227 338 G C 0.101 175.133 174.900 0.221 0.000 1.042 338 G CA 0.190 45.382 45.100 0.154 0.000 0.623 338 G HN 0.314 nan 8.290 nan 0.000 0.509 339 K N -0.074 120.464 120.400 0.229 0.000 2.187 339 K HA 0.360 4.682 4.320 0.003 0.000 0.247 339 K C -0.111 176.691 176.600 0.336 0.000 1.019 339 K CA -0.089 56.324 56.287 0.209 0.000 0.893 339 K CB 0.276 32.916 32.500 0.233 0.000 1.025 339 K HN 0.288 nan 8.250 nan 0.000 0.500 340 W N 0.394 121.591 121.300 -0.173 0.000 2.606 340 W HA 0.342 5.004 4.660 0.004 0.000 0.332 340 W C 0.227 176.708 176.519 -0.063 0.000 1.052 340 W CA -0.791 56.343 57.345 -0.351 0.000 1.223 340 W CB 0.365 29.375 29.460 -0.749 0.000 1.383 340 W HN 0.534 nan 8.180 nan 0.000 0.524 341 N N 1.686 120.370 118.700 -0.027 0.000 2.225 341 N HA 0.275 5.016 4.740 0.003 0.000 0.298 341 N C -1.266 174.326 175.510 0.136 0.000 1.076 341 N CA -0.510 52.617 53.050 0.128 0.000 0.792 341 N CB 1.544 40.044 38.487 0.022 0.000 1.498 341 N HN 0.348 nan 8.380 nan 0.000 0.474 342 D N 1.012 121.530 120.400 0.195 0.000 2.283 342 D HA 0.454 5.095 4.640 0.003 0.000 0.248 342 D C -0.155 176.209 176.300 0.108 0.000 1.072 342 D CA -0.418 53.671 54.000 0.147 0.000 0.929 342 D CB 1.367 42.283 40.800 0.193 0.000 1.182 342 D HN 0.287 nan 8.370 nan 0.000 0.433 343 V N -3.589 116.398 119.914 0.123 0.000 3.147 343 V HA 0.768 4.889 4.120 0.003 0.000 0.306 343 V C -0.120 176.057 176.094 0.139 0.000 1.209 343 V CA -1.438 60.931 62.300 0.115 0.000 1.023 343 V CB 0.994 32.867 31.823 0.083 0.000 1.059 343 V HN 0.889 nan 8.190 nan 0.000 0.435 344 A N 0.225 123.116 122.820 0.119 0.000 2.511 344 A HA 0.282 4.604 4.320 0.003 0.000 0.242 344 A C 1.081 178.769 177.584 0.172 0.000 1.069 344 A CA 0.465 52.567 52.037 0.109 0.000 0.763 344 A CB -0.136 18.917 19.000 0.089 0.000 1.001 344 A HN 1.404 nan 8.150 nan 0.000 0.498 345 c N 2.236 120.893 118.600 0.095 0.000 2.511 345 c HA 0.113 4.684 4.570 0.003 0.000 0.277 345 c C 2.226 176.424 174.090 0.179 0.000 1.451 345 c CA 0.490 56.866 56.329 0.078 0.000 1.735 345 c CB -1.535 40.951 42.510 -0.038 0.000 1.704 345 c HN 0.978 nan 8.230 nan 0.000 0.571 346 G N -0.122 108.780 108.800 0.171 0.000 2.838 346 G HA2 0.020 3.982 3.960 0.003 0.000 0.210 346 G HA3 0.020 3.982 3.960 0.003 0.000 0.210 346 G C 0.540 175.554 174.900 0.190 0.000 1.153 346 G CA 0.024 45.215 45.100 0.153 0.000 0.778 346 G HN 0.468 nan 8.290 nan 0.000 0.539 347 E N 1.042 121.389 120.200 0.246 0.000 2.413 347 E HA 0.112 4.463 4.350 0.003 0.000 0.263 347 E C -0.229 176.536 176.600 0.274 0.000 1.015 347 E CA 0.331 56.855 56.400 0.206 0.000 0.916 347 E CB 0.903 30.686 29.700 0.138 0.000 0.947 347 E HN 0.222 nan 8.360 nan 0.000 0.440 348 K N 3.616 124.111 120.400 0.158 0.000 2.267 348 K HA 0.261 4.583 4.320 0.003 0.000 0.282 348 K C 0.134 176.766 176.600 0.053 0.000 1.078 348 K CA -0.503 55.883 56.287 0.166 0.000 0.903 348 K CB 0.870 33.444 32.500 0.124 0.000 1.111 348 K HN 0.053 nan 8.250 nan 0.000 0.475 349 R N 1.693 122.208 120.500 0.025 0.000 2.832 349 R HA 0.341 4.683 4.340 0.003 0.000 0.271 349 R C -0.433 175.852 176.300 -0.025 0.000 0.996 349 R CA -1.448 54.529 56.100 -0.205 0.000 0.977 349 R CB 0.854 30.611 30.300 -0.905 0.000 1.168 349 R HN 0.395 nan 8.270 nan 0.000 0.482 350 L N 1.479 122.657 121.223 -0.074 0.000 2.559 350 L HA 0.006 4.348 4.340 0.003 0.000 0.282 350 L C -0.592 176.254 176.870 -0.040 0.000 1.232 350 L CA 0.519 55.326 54.840 -0.054 0.000 0.885 350 L CB 0.445 42.458 42.059 -0.077 0.000 1.131 350 L HN 0.261 nan 8.230 nan 0.000 0.498 351 V N 6.356 126.201 119.914 -0.114 0.000 2.406 351 V HA 0.434 4.556 4.120 0.003 0.000 0.272 351 V C -0.130 175.880 176.094 -0.140 0.000 1.043 351 V CA -0.469 61.758 62.300 -0.121 0.000 0.915 351 V CB 1.240 32.919 31.823 -0.241 0.000 0.988 351 V HN 0.555 nan 8.190 nan 0.000 0.466 352 V N 4.576 124.451 119.914 -0.065 0.000 2.569 352 V HA 0.364 4.486 4.120 0.003 0.000 0.301 352 V C -0.157 175.929 176.094 -0.013 0.000 1.044 352 V CA -0.493 61.785 62.300 -0.037 0.000 0.874 352 V CB 1.768 33.564 31.823 -0.045 0.000 1.002 352 V HN 0.967 nan 8.190 nan 0.000 0.424 353 c N 3.642 122.227 118.600 -0.026 0.000 2.335 353 c HA 0.758 5.330 4.570 0.003 0.000 0.363 353 c C 0.293 174.240 174.090 -0.238 0.000 1.198 353 c CA -0.548 55.662 56.329 -0.197 0.000 2.279 353 c CB 1.103 43.383 42.510 -0.383 0.000 2.334 353 c HN 1.017 nan 8.230 nan 0.000 0.559 354 E N 0.438 120.357 120.200 -0.470 0.000 2.238 354 E HA 0.755 5.107 4.350 0.003 0.000 0.267 354 E C -1.677 174.494 176.600 -0.715 0.000 0.887 354 E CA -0.338 55.796 56.400 -0.444 0.000 0.769 354 E CB 1.246 30.789 29.700 -0.260 0.000 1.187 354 E HN 0.499 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.884 119.950 -0.109 0.000 2.286 355 F HA 0.000 4.528 4.527 0.002 0.000 0.279 355 F CA 0.000 57.959 58.000 -0.069 0.000 1.383 355 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574