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 3g81_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 -0.005 0.000 1.274 205 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 205 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 206 S N 0.098 115.795 115.700 -0.005 0.000 2.428 206 S HA 0.009 4.482 4.470 0.005 0.000 0.230 206 S C 1.755 176.350 174.600 -0.007 0.000 1.014 206 S CA 1.464 59.661 58.200 -0.006 0.000 0.957 206 S CB -0.310 62.887 63.200 -0.005 0.000 0.784 206 S HN 0.452 nan 8.310 nan 0.000 0.499 207 L N 2.138 123.356 121.223 -0.007 0.000 2.056 207 L HA 0.152 4.495 4.340 0.005 0.000 0.207 207 L C 2.847 179.711 176.870 -0.010 0.000 1.078 207 L CA 1.748 56.583 54.840 -0.009 0.000 0.749 207 L CB -0.705 41.349 42.059 -0.008 0.000 0.901 207 L HN 0.392 nan 8.230 nan 0.000 0.433 208 R N -1.284 119.211 120.500 -0.009 0.000 2.096 208 R HA -0.176 4.167 4.340 0.005 0.000 0.235 208 R C 2.126 178.420 176.300 -0.011 0.000 1.127 208 R CA 1.232 57.326 56.100 -0.010 0.000 0.968 208 R CB -0.076 30.219 30.300 -0.008 0.000 0.861 208 R HN 0.384 nan 8.270 nan 0.000 0.440 209 Q N 0.588 120.383 119.800 -0.009 0.000 2.084 209 Q HA -0.188 4.155 4.340 0.005 0.000 0.202 209 Q C 2.059 178.052 176.000 -0.012 0.000 0.978 209 Q CA 1.618 57.416 55.803 -0.009 0.000 0.844 209 Q CB -0.195 28.539 28.738 -0.007 0.000 0.898 209 Q HN 0.581 nan 8.270 nan 0.000 0.426 210 Q N -0.200 119.593 119.800 -0.012 0.000 2.079 210 Q HA -0.088 4.255 4.340 0.005 0.000 0.200 210 Q C 2.253 178.242 176.000 -0.019 0.000 0.974 210 Q CA 1.248 57.042 55.803 -0.015 0.000 0.840 210 Q CB 0.076 28.806 28.738 -0.013 0.000 0.898 210 Q HN 0.159 nan 8.270 nan 0.000 0.430 211 V N 0.750 120.653 119.914 -0.019 0.000 2.358 211 V HA -0.226 3.897 4.120 0.005 0.000 0.246 211 V C 2.060 178.138 176.094 -0.027 0.000 1.047 211 V CA 1.874 64.161 62.300 -0.022 0.000 1.035 211 V CB -0.374 31.438 31.823 -0.019 0.000 0.658 211 V HN 0.290 nan 8.190 nan 0.000 0.452 212 E N 0.412 120.598 120.200 -0.024 0.000 2.106 212 E HA -0.128 4.225 4.350 0.005 0.000 0.192 212 E C 2.130 178.707 176.600 -0.038 0.000 0.984 212 E CA 1.426 57.809 56.400 -0.028 0.000 0.806 212 E CB -0.382 29.307 29.700 -0.019 0.000 0.750 212 E HN 0.542 nan 8.360 nan 0.000 0.458 213 A N 0.068 122.868 122.820 -0.033 0.000 1.872 213 A HA -0.095 4.228 4.320 0.005 0.000 0.214 213 A C 2.084 179.635 177.584 -0.055 0.000 1.187 213 A CA 1.167 53.181 52.037 -0.038 0.000 0.614 213 A CB -0.708 18.278 19.000 -0.023 0.000 0.826 213 A HN 0.334 nan 8.150 nan 0.000 0.442 214 L N -0.335 120.860 121.223 -0.046 0.000 2.131 214 L HA -0.165 4.178 4.340 0.005 0.000 0.210 214 L C 2.497 179.325 176.870 -0.070 0.000 1.092 214 L CA 2.367 57.177 54.840 -0.051 0.000 0.759 214 L CB -0.780 41.256 42.059 -0.038 0.000 0.903 214 L HN 0.560 nan 8.230 nan 0.000 0.435 215 Q N -0.949 118.810 119.800 -0.069 0.000 2.084 215 Q HA -0.107 4.236 4.340 0.005 0.000 0.202 215 Q C 2.129 178.051 176.000 -0.130 0.000 0.978 215 Q CA 1.878 57.636 55.803 -0.077 0.000 0.844 215 Q CB -0.629 28.075 28.738 -0.057 0.000 0.898 215 Q HN 0.495 nan 8.270 nan 0.000 0.426 216 G N -0.217 108.480 108.800 -0.171 0.000 2.418 216 G HA2 -0.274 3.689 3.960 0.005 0.000 0.217 216 G HA3 -0.274 3.689 3.960 0.005 0.000 0.217 216 G C 1.255 175.828 174.900 -0.546 0.000 1.158 216 G CA 0.704 45.595 45.100 -0.349 0.000 0.771 216 G HN 0.380 nan 8.290 nan 0.000 0.545 217 Q N -0.297 119.337 119.800 -0.277 0.000 2.079 217 Q HA -0.042 4.301 4.340 0.005 0.000 0.200 217 Q C 2.848 178.785 176.000 -0.105 0.000 0.974 217 Q CA 1.216 56.923 55.803 -0.161 0.000 0.840 217 Q CB -0.192 28.508 28.738 -0.064 0.000 0.898 217 Q HN 0.404 nan 8.270 nan 0.000 0.430 218 V N 1.064 120.919 119.914 -0.099 0.000 2.453 218 V HA -0.238 3.885 4.120 0.005 0.000 0.247 218 V C 2.032 178.103 176.094 -0.037 0.000 1.048 218 V CA 1.640 63.907 62.300 -0.056 0.000 1.049 218 V CB -0.352 31.439 31.823 -0.053 0.000 0.672 218 V HN 0.370 nan 8.190 nan 0.000 0.457 219 Q N -0.981 118.772 119.800 -0.079 0.000 2.172 219 Q HA -0.145 4.197 4.340 0.005 0.000 0.200 219 Q C 2.084 178.134 176.000 0.083 0.000 0.964 219 Q CA 1.475 57.266 55.803 -0.019 0.000 0.855 219 Q CB -0.191 28.523 28.738 -0.039 0.000 0.918 219 Q HN 0.770 nan 8.270 nan 0.000 0.444 220 H N -0.052 119.033 119.070 0.026 0.000 2.389 220 H HA -0.116 4.442 4.556 0.005 0.000 0.299 220 H C 1.998 177.356 175.328 0.051 0.000 1.081 220 H CA 0.577 56.646 56.048 0.035 0.000 1.345 220 H CB 0.220 29.997 29.762 0.027 0.000 1.393 220 H HN 0.088 nan 8.280 nan 0.000 0.520 221 L N 1.293 122.606 121.223 0.151 0.000 2.046 221 L HA -0.182 4.161 4.340 0.005 0.000 0.208 221 L C 2.103 179.058 176.870 0.141 0.000 1.077 221 L CA 1.558 56.463 54.840 0.109 0.000 0.747 221 L CB -0.478 41.603 42.059 0.037 0.000 0.896 221 L HN 0.239 nan 8.230 nan 0.000 0.432 222 Q N -1.104 118.767 119.800 0.118 0.000 2.124 222 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 222 Q C 2.217 178.330 176.000 0.188 0.000 0.977 222 Q CA 1.602 57.496 55.803 0.152 0.000 0.850 222 Q CB -0.294 28.501 28.738 0.096 0.000 0.901 222 Q HN 0.665 nan 8.270 nan 0.000 0.429 223 A N 0.870 123.783 122.820 0.156 0.000 1.897 223 A HA -0.037 4.286 4.320 0.005 0.000 0.215 223 A C 2.257 179.929 177.584 0.146 0.000 1.181 223 A CA 1.402 53.518 52.037 0.131 0.000 0.620 223 A CB -0.652 18.417 19.000 0.115 0.000 0.821 223 A HN 0.380 nan 8.150 nan 0.000 0.443 224 A N -1.188 121.742 122.820 0.183 0.000 1.898 224 A HA 0.006 4.329 4.320 0.005 0.000 0.216 224 A C 2.022 179.789 177.584 0.305 0.000 1.181 224 A CA 1.522 53.699 52.037 0.234 0.000 0.620 224 A CB -0.704 18.417 19.000 0.201 0.000 0.819 224 A HN 0.623 nan 8.150 nan 0.000 0.442 225 F N 0.948 120.969 119.950 0.118 0.000 2.134 225 F HA -0.146 4.384 4.527 0.005 0.000 0.299 225 F C 2.701 178.569 175.800 0.112 0.000 1.097 225 F CA 1.683 59.745 58.000 0.103 0.000 1.264 225 F CB -0.559 38.468 39.000 0.046 0.000 1.001 225 F HN 0.236 nan 8.300 nan 0.000 0.479 226 S N -0.419 115.295 115.700 0.024 0.000 2.370 226 S HA -0.298 4.175 4.470 0.005 0.000 0.226 226 S C 2.188 176.718 174.600 -0.117 0.000 1.033 226 S CA 1.694 59.840 58.200 -0.090 0.000 1.011 226 S CB -0.619 62.597 63.200 0.027 0.000 0.852 226 S HN 0.700 nan 8.310 nan 0.000 0.457 227 Q N -1.106 118.669 119.800 -0.041 0.000 2.050 227 Q HA -0.156 4.187 4.340 0.005 0.000 0.202 227 Q C 1.793 177.694 176.000 -0.167 0.000 0.980 227 Q CA 1.829 57.575 55.803 -0.096 0.000 0.840 227 Q CB -0.334 28.356 28.738 -0.081 0.000 0.898 227 Q HN 0.740 nan 8.270 nan 0.000 0.424 228 Y N 0.703 120.922 120.300 -0.135 0.000 2.333 228 Y HA -0.179 4.375 4.550 0.005 0.000 0.290 228 Y C 2.372 178.145 175.900 -0.210 0.000 1.144 228 Y CA 1.595 59.614 58.100 -0.135 0.000 1.228 228 Y CB 0.021 38.431 38.460 -0.084 0.000 0.985 228 Y HN 0.121 nan 8.280 nan 0.000 0.542 229 K N 0.592 120.843 120.400 -0.248 0.000 2.062 229 K HA -0.155 4.168 4.320 0.005 0.000 0.205 229 K C 1.909 178.424 176.600 -0.141 0.000 1.051 229 K CA 1.217 57.330 56.287 -0.290 0.000 0.941 229 K CB 0.011 32.211 32.500 -0.501 0.000 0.719 229 K HN 0.164 nan 8.250 nan 0.000 0.440 230 K N 0.323 120.646 120.400 -0.127 0.000 2.063 230 K HA -0.132 4.191 4.320 0.005 0.000 0.208 230 K C 2.042 178.620 176.600 -0.037 0.000 1.048 230 K CA 1.571 57.815 56.287 -0.073 0.000 0.928 230 K CB -0.211 32.236 32.500 -0.088 0.000 0.713 230 K HN 0.011 nan 8.250 nan 0.000 0.442 231 V N 1.677 121.543 119.914 -0.080 0.000 2.295 231 V HA -0.256 3.866 4.120 0.005 0.000 0.246 231 V C 2.407 178.523 176.094 0.037 0.000 1.049 231 V CA 2.164 64.438 62.300 -0.043 0.000 1.024 231 V CB -0.492 31.234 31.823 -0.162 0.000 0.648 231 V HN 0.379 nan 8.190 nan 0.000 0.447 232 E N 0.617 120.823 120.200 0.011 0.000 2.085 232 E HA -0.218 4.135 4.350 0.005 0.000 0.194 232 E C 1.875 178.493 176.600 0.030 0.000 0.994 232 E CA 1.672 58.085 56.400 0.022 0.000 0.801 232 E CB -0.393 29.304 29.700 -0.005 0.000 0.743 232 E HN 0.607 nan 8.360 nan 0.000 0.453 233 L N -0.334 120.913 121.223 0.041 0.000 2.554 233 L HA 0.112 4.455 4.340 0.005 0.000 0.226 233 L C 0.493 177.423 176.870 0.100 0.000 1.137 233 L CA -0.331 54.543 54.840 0.057 0.000 0.863 233 L CB -0.118 41.971 42.059 0.052 0.000 0.985 233 L HN 0.104 nan 8.230 nan 0.000 0.451 234 F N 3.211 123.147 119.950 -0.023 0.000 2.405 234 F HA 0.372 4.901 4.527 0.003 0.000 0.355 234 F C -1.731 174.060 175.800 -0.014 0.000 1.121 234 F CA -2.192 55.797 58.000 -0.019 0.000 1.112 234 F CB 1.039 40.021 39.000 -0.030 0.000 1.126 234 F HN -0.175 nan 8.300 nan 0.000 0.481 235 P HA 0.206 nan 4.420 nan 0.000 0.280 235 P C -0.480 176.658 177.300 -0.271 0.000 1.431 235 P CA 0.202 62.863 63.100 -0.732 0.000 1.058 235 P CB 0.434 31.523 31.700 -1.018 0.000 1.521 236 N N 0.248 118.850 118.700 -0.165 0.000 2.230 236 N HA 0.174 4.916 4.740 0.005 0.000 0.202 236 N C 0.781 176.284 175.510 -0.012 0.000 1.119 236 N CA 0.335 53.335 53.050 -0.085 0.000 0.851 236 N CB 1.194 39.632 38.487 -0.081 0.000 0.990 236 N HN 0.188 nan 8.380 nan 0.000 0.497 237 G N -0.332 108.478 108.800 0.018 0.000 2.605 237 G HA2 0.604 4.567 3.960 0.005 0.000 0.296 237 G HA3 0.604 4.567 3.960 0.005 0.000 0.296 237 G C -1.167 173.793 174.900 0.099 0.000 1.304 237 G CA -0.232 44.914 45.100 0.076 0.000 0.941 237 G HN -0.159 nan 8.290 nan 0.000 0.475 238 Q N 0.049 119.937 119.800 0.147 0.000 2.284 238 Q HA 0.435 4.777 4.340 0.005 0.000 0.269 238 Q C -0.678 175.391 176.000 0.115 0.000 1.026 238 Q CA -0.641 55.249 55.803 0.146 0.000 0.831 238 Q CB 2.098 30.959 28.738 0.204 0.000 1.322 238 Q HN 0.804 nan 8.270 nan 0.000 0.419 239 S N -0.031 115.704 115.700 0.059 0.000 2.541 239 S HA 0.774 5.247 4.470 0.005 0.000 0.283 239 S C -0.252 174.351 174.600 0.005 0.000 1.196 239 S CA -0.737 57.465 58.200 0.004 0.000 1.062 239 S CB 1.986 65.185 63.200 -0.001 0.000 1.009 239 S HN 0.378 nan 8.310 nan 0.000 0.502 240 V N 2.941 122.826 119.914 -0.048 0.000 2.610 240 V HA 0.648 4.771 4.120 0.005 0.000 0.298 240 V C 0.638 176.696 176.094 -0.061 0.000 1.067 240 V CA 0.780 63.063 62.300 -0.029 0.000 0.894 240 V CB 0.639 32.470 31.823 0.013 0.000 1.015 240 V HN 1.865 nan 8.190 nan 0.000 0.432 241 G N 6.086 114.865 108.800 -0.035 0.000 2.611 241 G HA2 -0.289 3.674 3.960 0.005 0.000 0.301 241 G HA3 -0.289 3.674 3.960 0.005 0.000 0.301 241 G C 0.413 175.289 174.900 -0.040 0.000 1.233 241 G CA 0.819 45.897 45.100 -0.037 0.000 0.993 241 G HN 0.950 nan 8.290 nan 0.000 0.553 242 E N 0.876 121.047 120.200 -0.048 0.000 2.465 242 E HA 0.159 4.512 4.350 0.005 0.000 0.191 242 E C 0.981 177.542 176.600 -0.065 0.000 1.053 242 E CA 0.275 56.652 56.400 -0.039 0.000 0.869 242 E CB 0.314 29.996 29.700 -0.029 0.000 0.977 242 E HN 0.448 nan 8.360 nan 0.000 0.483 243 K N 1.505 121.830 120.400 -0.124 0.000 2.123 243 K HA 0.418 4.741 4.320 0.005 0.000 0.259 243 K C -0.911 175.543 176.600 -0.243 0.000 0.960 243 K CA -0.416 55.742 56.287 -0.216 0.000 0.872 243 K CB 0.986 33.274 32.500 -0.353 0.000 1.079 243 K HN -0.098 nan 8.250 nan 0.000 0.440 244 I N 4.330 124.775 120.570 -0.209 0.000 2.447 244 I HA 0.276 4.449 4.170 0.005 0.000 0.287 244 I C -1.020 175.028 176.117 -0.116 0.000 1.023 244 I CA -0.895 60.340 61.300 -0.108 0.000 1.083 244 I CB 1.148 39.181 38.000 0.054 0.000 1.245 244 I HN 0.497 nan 8.210 nan 0.000 0.434 245 F N 5.395 125.392 119.950 0.078 0.000 2.394 245 F HA 0.517 5.046 4.527 0.003 0.000 0.340 245 F C 0.345 176.202 175.800 0.095 0.000 1.105 245 F CA -0.550 57.484 58.000 0.058 0.000 1.124 245 F CB 1.079 40.087 39.000 0.014 0.000 1.145 245 F HN 0.284 nan 8.300 nan 0.000 0.505 246 K N 1.252 121.845 120.400 0.323 0.000 2.535 246 K HA 0.344 4.667 4.320 0.005 0.000 0.250 246 K C -0.876 175.797 176.600 0.122 0.000 0.948 246 K CA -0.503 55.910 56.287 0.212 0.000 0.796 246 K CB 1.891 34.530 32.500 0.232 0.000 1.216 246 K HN 0.685 nan 8.250 nan 0.000 0.432 247 T N 1.799 116.368 114.554 0.027 0.000 2.909 247 T HA 0.417 4.770 4.350 0.005 0.000 0.286 247 T C 0.973 175.595 174.700 -0.130 0.000 1.002 247 T CA 0.062 62.124 62.100 -0.065 0.000 1.074 247 T CB 1.251 70.065 68.868 -0.091 0.000 0.984 247 T HN 0.659 nan 8.240 nan 0.000 0.495 248 A N 2.492 125.141 122.820 -0.284 0.000 2.123 248 A HA 0.429 4.752 4.320 0.005 0.000 0.214 248 A C 1.880 179.161 177.584 -0.505 0.000 1.152 248 A CA 0.990 52.731 52.037 -0.493 0.000 0.728 248 A CB -0.879 17.522 19.000 -0.998 0.000 0.814 248 A HN 1.829 nan 8.150 nan 0.000 0.464 249 G N -1.920 106.665 108.800 -0.359 0.000 2.179 249 G HA2 -0.255 3.708 3.960 0.005 0.000 0.260 249 G HA3 -0.255 3.708 3.960 0.005 0.000 0.260 249 G C 0.082 174.944 174.900 -0.063 0.000 0.977 249 G CA 0.599 45.599 45.100 -0.167 0.000 0.641 249 G HN 1.310 nan 8.290 nan 0.000 0.533 250 F N -0.790 119.164 119.950 0.007 0.000 2.664 250 F HA 0.873 5.404 4.527 0.006 0.000 0.329 250 F C 0.086 175.894 175.800 0.013 0.000 1.090 250 F CA -1.718 56.287 58.000 0.008 0.000 0.978 250 F CB 1.030 40.037 39.000 0.012 0.000 1.378 250 F HN 0.576 nan 8.300 nan 0.000 0.495 251 V N -0.516 119.618 119.914 0.367 0.000 2.732 251 V HA 0.852 4.975 4.120 0.005 0.000 0.310 251 V C -0.835 175.441 176.094 0.304 0.000 1.053 251 V CA -0.768 61.677 62.300 0.241 0.000 0.957 251 V CB 1.606 33.497 31.823 0.113 0.000 1.018 251 V HN 0.863 nan 8.190 nan 0.000 0.452 252 K N 2.395 122.954 120.400 0.265 0.000 2.556 252 K HA 0.581 4.904 4.320 0.005 0.000 0.274 252 K C -3.106 173.678 176.600 0.305 0.000 0.966 252 K CA -1.807 54.627 56.287 0.244 0.000 0.865 252 K CB 2.394 35.047 32.500 0.255 0.000 1.444 252 K HN 0.449 nan 8.250 nan 0.000 0.433 253 P HA 0.095 nan 4.420 nan 0.000 0.271 253 P C 0.653 178.092 177.300 0.232 0.000 1.233 253 P CA -0.290 62.996 63.100 0.310 0.000 0.789 253 P CB 0.328 32.133 31.700 0.174 0.000 0.951 254 F N 1.401 121.261 119.950 -0.149 0.000 2.065 254 F HA -0.264 4.265 4.527 0.004 0.000 0.298 254 F C 2.054 177.722 175.800 -0.220 0.000 1.112 254 F CA 2.390 60.059 58.000 -0.552 0.000 1.212 254 F CB -1.142 37.314 39.000 -0.907 0.000 0.975 254 F HN 0.197 nan 8.300 nan 0.000 0.476 255 T N 0.174 114.679 114.554 -0.081 0.000 2.720 255 T HA -0.217 4.136 4.350 0.005 0.000 0.268 255 T C 1.737 176.334 174.700 -0.172 0.000 1.037 255 T CA 1.872 63.886 62.100 -0.143 0.000 1.144 255 T CB -0.376 68.499 68.868 0.012 0.000 0.864 255 T HN 0.425 nan 8.240 nan 0.000 0.444 256 E N 0.914 121.069 120.200 -0.076 0.000 2.072 256 E HA -0.045 4.308 4.350 0.005 0.000 0.191 256 E C 2.609 179.182 176.600 -0.045 0.000 0.985 256 E CA 0.930 57.311 56.400 -0.031 0.000 0.801 256 E CB -0.225 29.493 29.700 0.031 0.000 0.750 256 E HN 0.479 nan 8.360 nan 0.000 0.452 257 A N 1.405 124.184 122.820 -0.068 0.000 1.877 257 A HA -0.296 4.027 4.320 0.005 0.000 0.216 257 A C 2.153 179.624 177.584 -0.189 0.000 1.186 257 A CA 1.773 53.773 52.037 -0.062 0.000 0.620 257 A CB -0.624 18.376 19.000 -0.000 0.000 0.822 257 A HN 0.235 nan 8.150 nan 0.000 0.443 258 Q N -1.051 118.497 119.800 -0.420 0.000 2.096 258 Q HA -0.205 4.138 4.340 0.005 0.000 0.204 258 Q C 1.995 177.867 176.000 -0.213 0.000 0.982 258 Q CA 1.800 57.345 55.803 -0.430 0.000 0.850 258 Q CB -0.236 28.071 28.738 -0.717 0.000 0.901 258 Q HN 0.527 nan 8.270 nan 0.000 0.422 259 L N 0.503 121.631 121.223 -0.158 0.000 2.046 259 L HA -0.143 4.199 4.340 0.005 0.000 0.208 259 L C 2.054 178.905 176.870 -0.031 0.000 1.077 259 L CA 1.455 56.250 54.840 -0.074 0.000 0.747 259 L CB -0.419 41.611 42.059 -0.048 0.000 0.896 259 L HN 0.295 nan 8.230 nan 0.000 0.432 260 L N -1.685 119.530 121.223 -0.013 0.000 2.042 260 L HA -0.305 4.037 4.340 0.005 0.000 0.210 260 L C 2.574 179.461 176.870 0.029 0.000 1.076 260 L CA 1.554 56.417 54.840 0.039 0.000 0.749 260 L CB -0.799 41.315 42.059 0.092 0.000 0.893 260 L HN 0.377 nan 8.230 nan 0.000 0.432 261 c N -0.754 117.830 118.600 -0.027 0.000 2.446 261 c HA -0.132 4.441 4.570 0.005 0.000 0.277 261 c C 3.096 177.164 174.090 -0.036 0.000 1.275 261 c CA 1.302 57.597 56.329 -0.057 0.000 1.727 261 c CB -1.086 41.338 42.510 -0.143 0.000 2.010 261 c HN 0.674 nan 8.230 nan 0.000 0.486 262 T N -0.562 113.968 114.554 -0.041 0.000 2.777 262 T HA -0.224 4.129 4.350 0.005 0.000 0.266 262 T C 1.619 176.331 174.700 0.020 0.000 1.040 262 T CA 1.414 63.502 62.100 -0.019 0.000 1.141 262 T CB -0.541 68.309 68.868 -0.029 0.000 0.868 262 T HN 0.630 nan 8.240 nan 0.000 0.444 263 Q N 0.981 120.796 119.800 0.026 0.000 2.226 263 Q HA 0.133 4.476 4.340 0.005 0.000 0.204 263 Q C 2.470 178.514 176.000 0.073 0.000 0.975 263 Q CA 1.231 57.059 55.803 0.042 0.000 0.866 263 Q CB -0.339 28.421 28.738 0.037 0.000 0.915 263 Q HN 0.760 nan 8.270 nan 0.000 0.440 264 A N -0.231 122.657 122.820 0.114 0.000 2.238 264 A HA 0.279 4.602 4.320 0.005 0.000 0.208 264 A C 1.437 179.181 177.584 0.265 0.000 1.177 264 A CA 0.760 52.916 52.037 0.197 0.000 0.804 264 A CB -0.180 19.008 19.000 0.314 0.000 0.823 264 A HN 0.439 nan 8.150 nan 0.000 0.482 265 G N -2.477 106.429 108.800 0.177 0.000 2.132 265 G HA2 0.022 3.985 3.960 0.005 0.000 0.234 265 G HA3 0.022 3.985 3.960 0.005 0.000 0.234 265 G C 0.666 175.676 174.900 0.184 0.000 0.989 265 G CA 0.429 45.628 45.100 0.164 0.000 0.676 265 G HN 1.412 nan 8.290 nan 0.000 0.522 266 G N -0.992 107.852 108.800 0.073 0.000 3.252 266 G HA2 0.896 4.859 3.960 0.005 0.000 0.181 266 G HA3 0.896 4.859 3.960 0.005 0.000 0.181 266 G C -0.375 174.397 174.900 -0.213 0.000 1.187 266 G CA 0.428 45.390 45.100 -0.231 0.000 0.886 266 G HN 1.289 nan 8.290 nan 0.000 0.615 267 Q N -1.486 118.132 119.800 -0.303 0.000 2.590 267 Q HA 0.583 4.926 4.340 0.005 0.000 0.295 267 Q C -1.294 174.600 176.000 -0.176 0.000 0.973 267 Q CA -0.927 54.771 55.803 -0.176 0.000 0.768 267 Q CB 1.409 30.091 28.738 -0.094 0.000 1.479 267 Q HN 0.402 nan 8.270 nan 0.000 0.419 268 L N 1.497 122.657 121.223 -0.105 0.000 2.483 268 L HA 0.356 4.699 4.340 0.005 0.000 0.275 268 L C 0.465 177.335 176.870 -0.001 0.000 1.220 268 L CA -0.033 54.769 54.840 -0.063 0.000 0.833 268 L CB 0.508 42.542 42.059 -0.041 0.000 1.102 268 L HN 0.888 nan 8.230 nan 0.000 0.490 269 A N 2.224 125.061 122.820 0.027 0.000 2.584 269 A HA 0.180 4.503 4.320 0.005 0.000 0.239 269 A C 0.238 177.880 177.584 0.098 0.000 1.043 269 A CA 0.251 52.360 52.037 0.120 0.000 0.756 269 A CB -0.128 18.807 19.000 -0.108 0.000 0.963 269 A HN 0.638 nan 8.150 nan 0.000 0.511 270 S N 4.793 120.623 115.700 0.217 0.000 2.204 270 S HA 0.376 4.848 4.470 0.005 0.000 0.147 270 S C -2.912 171.834 174.600 0.244 0.000 1.711 270 S CA -0.822 57.491 58.200 0.188 0.000 1.274 270 S CB 0.780 64.066 63.200 0.143 0.000 1.257 270 S HN 0.627 nan 8.310 nan 0.000 0.404 271 P HA 0.216 nan 4.420 nan 0.000 0.267 271 P C 0.080 177.544 177.300 0.273 0.000 1.209 271 P CA -0.063 63.210 63.100 0.289 0.000 0.763 271 P CB 0.493 32.373 31.700 0.301 0.000 0.816 272 R N 1.016 121.565 120.500 0.083 0.000 2.472 272 R HA 0.239 4.582 4.340 0.005 0.000 0.279 272 R C 0.401 176.620 176.300 -0.135 0.000 0.953 272 R CA 0.044 56.190 56.100 0.077 0.000 1.088 272 R CB 0.352 30.661 30.300 0.014 0.000 1.197 272 R HN 0.632 nan 8.270 nan 0.000 0.536 273 S N -2.465 112.918 115.700 -0.529 0.000 2.611 273 S HA 0.461 4.934 4.470 0.005 0.000 0.268 273 S C 0.495 174.519 174.600 -0.960 0.000 1.156 273 S CA -0.430 57.372 58.200 -0.663 0.000 0.817 273 S CB 1.345 64.401 63.200 -0.239 0.000 1.122 273 S HN -0.043 nan 8.310 nan 0.000 0.466 274 A N 1.056 123.539 122.820 -0.562 0.000 1.940 274 A HA 0.255 4.578 4.320 0.005 0.000 0.219 274 A C 2.291 179.795 177.584 -0.133 0.000 1.176 274 A CA 2.214 54.111 52.037 -0.234 0.000 0.631 274 A CB -1.615 17.383 19.000 -0.004 0.000 0.814 274 A HN 1.606 nan 8.150 nan 0.000 0.446 275 A N -0.131 122.623 122.820 -0.110 0.000 1.873 275 A HA -0.156 4.167 4.320 0.005 0.000 0.215 275 A C 1.924 179.508 177.584 0.001 0.000 1.186 275 A CA 1.526 53.541 52.037 -0.036 0.000 0.616 275 A CB -0.559 18.425 19.000 -0.028 0.000 0.823 275 A HN 0.620 nan 8.150 nan 0.000 0.442 276 E N -0.463 119.726 120.200 -0.018 0.000 2.085 276 E HA -0.248 4.105 4.350 0.005 0.000 0.194 276 E C 1.950 178.644 176.600 0.157 0.000 0.994 276 E CA 1.397 57.876 56.400 0.132 0.000 0.801 276 E CB -0.291 29.482 29.700 0.122 0.000 0.743 276 E HN 0.694 nan 8.360 nan 0.000 0.453 277 N N 0.502 119.210 118.700 0.014 0.000 2.166 277 N HA -0.147 4.596 4.740 0.005 0.000 0.186 277 N C 1.676 177.223 175.510 0.062 0.000 1.019 277 N CA 1.371 54.471 53.050 0.084 0.000 0.856 277 N CB -0.045 38.556 38.487 0.190 0.000 0.993 277 N HN 0.158 nan 8.380 nan 0.000 0.426 278 A N 0.263 123.114 122.820 0.051 0.000 1.902 278 A HA 0.028 4.351 4.320 0.005 0.000 0.217 278 A C 2.306 179.921 177.584 0.052 0.000 1.181 278 A CA 1.766 53.832 52.037 0.048 0.000 0.623 278 A CB -1.182 17.841 19.000 0.039 0.000 0.818 278 A HN 0.412 nan 8.150 nan 0.000 0.443 279 A N -0.406 122.469 122.820 0.092 0.000 1.877 279 A HA -0.057 4.266 4.320 0.005 0.000 0.216 279 A C 2.139 179.761 177.584 0.064 0.000 1.186 279 A CA 1.788 53.908 52.037 0.138 0.000 0.620 279 A CB -0.693 18.467 19.000 0.267 0.000 0.822 279 A HN 0.733 nan 8.150 nan 0.000 0.443 280 L N -0.016 121.142 121.223 -0.108 0.000 2.046 280 L HA -0.216 4.127 4.340 0.005 0.000 0.208 280 L C 2.508 179.262 176.870 -0.195 0.000 1.077 280 L CA 2.695 57.264 54.840 -0.451 0.000 0.747 280 L CB -0.835 40.760 42.059 -0.772 0.000 0.896 280 L HN 0.627 nan 8.230 nan 0.000 0.432 281 Q N -1.020 118.731 119.800 -0.081 0.000 2.135 281 Q HA -0.281 4.062 4.340 0.005 0.000 0.204 281 Q C 2.138 178.129 176.000 -0.014 0.000 0.981 281 Q CA 2.038 57.828 55.803 -0.023 0.000 0.856 281 Q CB -0.120 28.634 28.738 0.026 0.000 0.902 281 Q HN 0.699 nan 8.270 nan 0.000 0.425 282 Q N 0.019 119.817 119.800 -0.003 0.000 2.061 282 Q HA -0.184 4.159 4.340 0.005 0.000 0.204 282 Q C 2.263 178.260 176.000 -0.005 0.000 0.984 282 Q CA 1.513 57.322 55.803 0.010 0.000 0.846 282 Q CB -0.129 28.628 28.738 0.032 0.000 0.902 282 Q HN 0.451 nan 8.270 nan 0.000 0.421 283 L N -0.082 121.126 121.223 -0.025 0.000 2.056 283 L HA -0.173 4.170 4.340 0.005 0.000 0.207 283 L C 2.391 179.232 176.870 -0.048 0.000 1.078 283 L CA 0.739 55.556 54.840 -0.038 0.000 0.749 283 L CB -0.421 41.605 42.059 -0.055 0.000 0.901 283 L HN 0.103 nan 8.230 nan 0.000 0.433 284 V N -0.788 119.091 119.914 -0.059 0.000 2.343 284 V HA -0.248 3.875 4.120 0.005 0.000 0.247 284 V C 2.418 178.501 176.094 -0.018 0.000 1.051 284 V CA 1.430 63.703 62.300 -0.045 0.000 1.036 284 V CB -0.233 31.564 31.823 -0.043 0.000 0.654 284 V HN 0.189 nan 8.190 nan 0.000 0.451 285 V N 0.235 120.145 119.914 -0.007 0.000 2.343 285 V HA -0.258 3.865 4.120 0.005 0.000 0.247 285 V C 2.691 178.783 176.094 -0.004 0.000 1.051 285 V CA 2.069 64.371 62.300 0.003 0.000 1.036 285 V CB -0.998 30.832 31.823 0.011 0.000 0.654 285 V HN 0.567 nan 8.190 nan 0.000 0.451 286 A N -0.723 122.091 122.820 -0.010 0.000 1.933 286 A HA -0.168 4.155 4.320 0.005 0.000 0.218 286 A C 2.196 179.765 177.584 -0.024 0.000 1.175 286 A CA 1.456 53.483 52.037 -0.015 0.000 0.628 286 A CB -0.285 18.702 19.000 -0.022 0.000 0.814 286 A HN 0.423 nan 8.150 nan 0.000 0.444 287 K N -1.083 119.299 120.400 -0.029 0.000 2.400 287 K HA -0.009 4.314 4.320 0.005 0.000 0.194 287 K C 0.336 176.925 176.600 -0.018 0.000 1.033 287 K CA 0.490 56.759 56.287 -0.030 0.000 1.021 287 K CB -0.216 32.259 32.500 -0.041 0.000 0.808 287 K HN 0.496 nan 8.250 nan 0.000 0.505 288 N N 2.197 120.889 118.700 -0.013 0.000 2.727 288 N HA -0.173 4.570 4.740 0.005 0.000 0.249 288 N C -1.402 174.104 175.510 -0.005 0.000 1.048 288 N CA 0.688 53.735 53.050 -0.006 0.000 0.714 288 N CB -0.605 37.879 38.487 -0.005 0.000 0.959 288 N HN 0.166 nan 8.380 nan 0.000 0.544 289 E N -0.649 119.545 120.200 -0.010 0.000 2.278 289 E HA 0.500 4.853 4.350 0.005 0.000 0.272 289 E C -0.369 176.218 176.600 -0.022 0.000 0.890 289 E CA -0.445 55.946 56.400 -0.014 0.000 0.770 289 E CB 1.417 31.103 29.700 -0.024 0.000 1.212 289 E HN 0.378 nan 8.360 nan 0.000 0.415 290 A N 2.091 124.910 122.820 -0.002 0.000 2.520 290 A HA 0.487 4.810 4.320 0.005 0.000 0.235 290 A C 0.018 177.522 177.584 -0.133 0.000 1.065 290 A CA 0.487 52.512 52.037 -0.020 0.000 0.764 290 A CB 0.287 19.322 19.000 0.059 0.000 1.002 290 A HN 0.573 nan 8.150 nan 0.000 0.502 291 A N 1.358 124.074 122.820 -0.173 0.000 2.380 291 A HA 0.735 5.058 4.320 0.005 0.000 0.315 291 A C -0.628 176.828 177.584 -0.213 0.000 1.101 291 A CA -0.597 51.327 52.037 -0.189 0.000 0.771 291 A CB 0.502 19.417 19.000 -0.142 0.000 1.287 291 A HN 0.642 nan 8.150 nan 0.000 0.436 292 F N 0.936 120.850 119.950 -0.060 0.000 2.471 292 F HA 0.390 4.920 4.527 0.005 0.000 0.353 292 F C 0.706 176.444 175.800 -0.104 0.000 1.113 292 F CA 0.069 58.048 58.000 -0.035 0.000 1.262 292 F CB 0.521 39.591 39.000 0.116 0.000 1.146 292 F HN 0.357 nan 8.300 nan 0.000 0.578 293 L N 1.467 122.747 121.223 0.095 0.000 2.416 293 L HA 0.307 4.650 4.340 0.005 0.000 0.263 293 L C 1.315 178.253 176.870 0.114 0.000 1.065 293 L CA -0.430 54.373 54.840 -0.062 0.000 0.798 293 L CB 1.230 43.057 42.059 -0.387 0.000 1.267 293 L HN 0.694 nan 8.230 nan 0.000 0.467 294 S N -0.647 115.109 115.700 0.093 0.000 2.489 294 S HA 0.060 4.533 4.470 0.005 0.000 0.228 294 S C 0.569 175.309 174.600 0.234 0.000 0.995 294 S CA 0.082 58.400 58.200 0.197 0.000 0.934 294 S CB -0.124 63.168 63.200 0.153 0.000 0.771 294 S HN 0.426 nan 8.310 nan 0.000 0.522 295 M N 2.753 122.417 119.600 0.107 0.000 2.249 295 M HA 0.480 4.963 4.480 0.005 0.000 0.351 295 M C 0.239 176.620 176.300 0.135 0.000 1.180 295 M CA 0.160 55.517 55.300 0.094 0.000 1.127 295 M CB 1.581 34.178 32.600 -0.004 0.000 1.546 295 M HN 0.344 nan 8.290 nan 0.000 0.461 296 T N -2.579 112.050 114.554 0.124 0.000 2.883 296 T HA 0.618 4.971 4.350 0.005 0.000 0.301 296 T C -0.836 173.726 174.700 -0.229 0.000 1.158 296 T CA -0.975 61.127 62.100 0.003 0.000 1.007 296 T CB 1.530 70.283 68.868 -0.191 0.000 1.186 296 T HN 0.736 nan 8.240 nan 0.000 0.499 297 D N 0.384 120.396 120.400 -0.647 0.000 2.892 297 D HA 0.251 4.894 4.640 0.005 0.000 0.291 297 D C 0.874 176.937 176.300 -0.395 0.000 1.341 297 D CA -0.538 53.023 54.000 -0.731 0.000 0.844 297 D CB 0.121 40.131 40.800 -1.317 0.000 1.093 297 D HN 0.353 nan 8.370 nan 0.000 0.480 298 S N 0.392 115.938 115.700 -0.257 0.000 2.402 298 S HA -0.136 4.336 4.470 0.005 0.000 0.229 298 S C 1.657 176.180 174.600 -0.128 0.000 1.021 298 S CA 0.880 58.979 58.200 -0.169 0.000 0.974 298 S CB 0.164 63.289 63.200 -0.126 0.000 0.800 298 S HN 0.470 nan 8.310 nan 0.000 0.484 299 K N 0.698 121.026 120.400 -0.120 0.000 2.044 299 K HA 0.006 4.329 4.320 0.005 0.000 0.204 299 K C -0.323 176.222 176.600 -0.091 0.000 1.049 299 K CA 1.036 57.273 56.287 -0.083 0.000 0.945 299 K CB 0.187 32.651 32.500 -0.060 0.000 0.724 299 K HN 0.141 nan 8.250 nan 0.000 0.440 300 T N 1.560 116.041 114.554 -0.122 0.000 2.930 300 T HA 0.103 4.455 4.350 0.005 0.000 0.313 300 T C -1.538 173.062 174.700 -0.167 0.000 1.019 300 T CA -0.656 61.376 62.100 -0.114 0.000 1.004 300 T CB 1.553 70.370 68.868 -0.084 0.000 0.987 300 T HN 0.155 nan 8.240 nan 0.000 0.456 301 E N 1.888 121.996 120.200 -0.153 0.000 2.529 301 E HA 0.332 4.685 4.350 0.005 0.000 0.259 301 E C 1.406 177.902 176.600 -0.174 0.000 0.966 301 E CA 1.741 58.032 56.400 -0.182 0.000 0.937 301 E CB -0.221 29.405 29.700 -0.122 0.000 0.923 301 E HN 0.899 nan 8.360 nan 0.000 0.468 302 G N 4.260 112.920 108.800 -0.233 0.000 2.217 302 G HA2 -0.320 3.643 3.960 0.005 0.000 0.246 302 G HA3 -0.320 3.643 3.960 0.005 0.000 0.246 302 G C 0.231 175.078 174.900 -0.089 0.000 0.990 302 G CA 0.417 45.442 45.100 -0.125 0.000 0.627 302 G HN 0.591 nan 8.290 nan 0.000 0.522 303 K N 0.642 120.923 120.400 -0.198 0.000 2.473 303 K HA 0.592 4.915 4.320 0.005 0.000 0.246 303 K C -0.724 175.775 176.600 -0.168 0.000 1.011 303 K CA -0.888 55.346 56.287 -0.088 0.000 0.984 303 K CB -0.013 32.449 32.500 -0.064 0.000 1.250 303 K HN -0.003 nan 8.250 nan 0.000 0.454 304 F N 2.130 122.103 119.950 0.039 0.000 2.427 304 F HA 0.158 4.689 4.527 0.007 0.000 0.352 304 F C 1.115 176.876 175.800 -0.064 0.000 1.100 304 F CA 0.321 58.340 58.000 0.031 0.000 1.191 304 F CB 1.400 40.506 39.000 0.177 0.000 1.128 304 F HN 0.408 nan 8.300 nan 0.000 0.533 305 T N 0.108 114.675 114.554 0.022 0.000 2.906 305 T HA 0.555 4.908 4.350 0.005 0.000 0.295 305 T C -0.769 173.864 174.700 -0.112 0.000 1.061 305 T CA -0.925 61.124 62.100 -0.084 0.000 1.000 305 T CB 0.939 69.802 68.868 -0.010 0.000 1.103 305 T HN 0.238 nan 8.240 nan 0.000 0.486 306 Y N 1.364 121.733 120.300 0.116 0.000 2.385 306 Y HA 0.283 4.836 4.550 0.004 0.000 0.346 306 Y C -1.254 174.690 175.900 0.075 0.000 1.270 306 Y CA -1.733 56.422 58.100 0.092 0.000 1.472 306 Y CB -0.327 38.181 38.460 0.079 0.000 1.354 306 Y HN 0.447 nan 8.280 nan 0.000 0.611 307 P HA -0.179 nan 4.420 nan 0.000 0.220 307 P C 1.363 178.732 177.300 0.114 0.000 1.144 307 P CA 2.296 65.482 63.100 0.143 0.000 0.800 307 P CB -0.161 31.605 31.700 0.109 0.000 0.772 308 T N -5.245 109.390 114.554 0.136 0.000 2.995 308 T HA 0.153 4.506 4.350 0.005 0.000 0.269 308 T C 1.652 176.411 174.700 0.097 0.000 1.091 308 T CA 1.197 63.358 62.100 0.101 0.000 1.128 308 T CB -0.793 68.132 68.868 0.094 0.000 0.891 308 T HN 0.246 nan 8.240 nan 0.000 0.492 309 G N 0.802 109.673 108.800 0.118 0.000 2.201 309 G HA2 -0.215 3.748 3.960 0.005 0.000 0.212 309 G HA3 -0.215 3.748 3.960 0.005 0.000 0.212 309 G C -0.146 174.815 174.900 0.102 0.000 0.994 309 G CA 0.104 45.255 45.100 0.084 0.000 0.644 309 G HN 0.849 nan 8.290 nan 0.000 0.508 310 E N 1.477 121.778 120.200 0.168 0.000 2.392 310 E HA 0.460 4.813 4.350 0.005 0.000 0.264 310 E C 0.476 177.189 176.600 0.188 0.000 1.024 310 E CA 0.140 56.665 56.400 0.209 0.000 0.903 310 E CB 0.315 30.193 29.700 0.296 0.000 0.963 310 E HN 0.234 nan 8.360 nan 0.000 0.432 311 S N 3.313 119.094 115.700 0.135 0.000 2.585 311 S HA 0.141 4.614 4.470 0.005 0.000 0.273 311 S C 0.318 174.969 174.600 0.085 0.000 1.339 311 S CA -0.657 57.588 58.200 0.074 0.000 1.028 311 S CB 0.428 63.679 63.200 0.086 0.000 0.906 311 S HN 0.423 nan 8.310 nan 0.000 0.528 312 L N 2.296 123.502 121.223 -0.028 0.000 2.525 312 L HA 0.023 4.366 4.340 0.005 0.000 0.278 312 L C 1.376 178.383 176.870 0.229 0.000 1.218 312 L CA -0.184 54.662 54.840 0.011 0.000 0.878 312 L CB 0.119 42.214 42.059 0.060 0.000 1.127 312 L HN 0.673 nan 8.230 nan 0.000 0.492 313 V N 0.891 121.039 119.914 0.390 0.000 3.621 313 V HA 0.198 4.321 4.120 0.005 0.000 0.285 313 V C -0.207 176.059 176.094 0.286 0.000 1.346 313 V CA 0.015 62.487 62.300 0.287 0.000 1.104 313 V CB -0.406 31.572 31.823 0.259 0.000 0.913 313 V HN 0.700 nan 8.190 nan 0.000 0.432 314 Y N 0.719 121.105 120.300 0.144 0.000 2.521 314 Y HA 0.668 5.219 4.550 0.002 0.000 0.332 314 Y C -0.790 175.046 175.900 -0.107 0.000 1.121 314 Y CA -0.114 58.003 58.100 0.027 0.000 1.037 314 Y CB 1.736 40.240 38.460 0.074 0.000 1.330 314 Y HN 0.260 nan 8.280 nan 0.000 0.452 315 S N 3.252 118.184 115.700 -1.280 0.000 2.607 315 S HA 0.537 5.010 4.470 0.005 0.000 0.273 315 S C -1.537 171.773 174.600 -2.149 0.000 1.148 315 S CA -0.891 56.243 58.200 -1.777 0.000 0.833 315 S CB 1.970 64.563 63.200 -1.012 0.000 1.130 315 S HN 0.685 nan 8.310 nan 0.000 0.470 316 N N 0.017 117.150 118.700 -2.613 0.000 2.628 316 N HA 0.302 5.045 4.740 0.005 0.000 0.299 316 N C -1.804 173.086 175.510 -1.033 0.000 1.834 316 N CA -0.504 51.595 53.050 -1.584 0.000 0.871 316 N CB 0.116 37.817 38.487 -1.310 0.000 1.377 316 N HN 0.723 nan 8.380 nan 0.000 0.493 317 W N 1.750 122.698 121.300 -0.588 0.000 2.264 317 W HA 0.398 5.061 4.660 0.006 0.000 0.331 317 W C 1.166 177.602 176.519 -0.138 0.000 1.364 317 W CA -0.733 56.466 57.345 -0.243 0.000 1.253 317 W CB 0.481 29.834 29.460 -0.178 0.000 1.215 317 W HN 0.166 nan 8.180 nan 0.000 0.561 318 A N 5.369 128.334 122.820 0.241 0.000 2.448 318 A HA 0.280 4.603 4.320 0.005 0.000 0.239 318 A C -2.125 175.548 177.584 0.149 0.000 1.080 318 A CA -1.160 50.994 52.037 0.196 0.000 0.779 318 A CB -0.526 18.656 19.000 0.303 0.000 1.026 318 A HN 0.417 nan 8.150 nan 0.000 0.499 319 P HA 0.234 nan 4.420 nan 0.000 0.264 319 P C 0.986 178.317 177.300 0.052 0.000 1.183 319 P CA 1.962 65.097 63.100 0.059 0.000 0.763 319 P CB 0.514 32.239 31.700 0.042 0.000 0.807 320 G N 1.145 109.956 108.800 0.018 0.000 2.179 320 G HA2 -0.192 3.771 3.960 0.005 0.000 0.260 320 G HA3 -0.192 3.771 3.960 0.005 0.000 0.260 320 G C 0.087 174.967 174.900 -0.035 0.000 0.977 320 G CA -0.171 44.926 45.100 -0.004 0.000 0.641 320 G HN 0.526 nan 8.290 nan 0.000 0.533 321 E N 0.895 121.076 120.200 -0.032 0.000 2.222 321 E HA 0.545 4.898 4.350 0.005 0.000 0.267 321 E C -2.504 173.823 176.600 -0.456 0.000 0.963 321 E CA -1.909 54.412 56.400 -0.131 0.000 0.837 321 E CB 1.980 31.725 29.700 0.076 0.000 1.183 321 E HN 0.225 nan 8.360 nan 0.000 0.403 322 P HA 0.184 nan 4.420 nan 0.000 0.284 322 P C -0.059 177.063 177.300 -0.297 0.000 1.253 322 P CA -0.328 62.368 63.100 -0.674 0.000 0.800 322 P CB 0.675 31.720 31.700 -1.092 0.000 0.961 323 N N 0.490 119.107 118.700 -0.138 0.000 2.171 323 N HA 0.003 4.746 4.740 0.005 0.000 0.212 323 N C -0.046 175.443 175.510 -0.035 0.000 1.184 323 N CA -0.196 52.809 53.050 -0.074 0.000 0.888 323 N CB -0.714 37.749 38.487 -0.041 0.000 1.038 323 N HN 0.267 nan 8.380 nan 0.000 0.517 324 D N 0.710 121.102 120.400 -0.013 0.000 2.697 324 D HA -0.238 4.404 4.640 0.005 0.000 0.235 324 D C -1.052 175.251 176.300 0.006 0.000 1.167 324 D CA 0.770 54.774 54.000 0.007 0.000 0.656 324 D CB -1.401 39.391 40.800 -0.013 0.000 1.025 324 D HN 0.565 nan 8.370 nan 0.000 0.419 325 D N -0.982 119.429 120.400 0.018 0.000 2.472 325 D HA 0.385 5.028 4.640 0.005 0.000 0.237 325 D C 1.745 178.055 176.300 0.017 0.000 1.141 325 D CA 1.720 55.731 54.000 0.018 0.000 0.875 325 D CB 0.281 41.099 40.800 0.031 0.000 1.192 325 D HN 0.438 nan 8.370 nan 0.000 0.450 326 G N 2.052 110.859 108.800 0.011 0.000 2.196 326 G HA2 -0.271 3.691 3.960 0.005 0.000 0.268 326 G HA3 -0.271 3.691 3.960 0.005 0.000 0.268 326 G C 1.086 175.987 174.900 0.003 0.000 0.975 326 G CA 0.552 45.658 45.100 0.010 0.000 0.648 326 G HN 1.638 nan 8.290 nan 0.000 0.538 327 G N -1.482 107.318 108.800 -0.001 0.000 2.148 327 G HA2 0.117 4.080 3.960 0.005 0.000 0.254 327 G HA3 0.117 4.080 3.960 0.005 0.000 0.254 327 G C 0.587 175.480 174.900 -0.012 0.000 0.981 327 G CA 1.496 46.590 45.100 -0.010 0.000 0.670 327 G HN 2.452 nan 8.290 nan 0.000 0.528 328 S N -1.031 114.668 115.700 -0.002 0.000 2.612 328 S HA 0.511 4.984 4.470 0.005 0.000 0.203 328 S C -0.598 174.010 174.600 0.012 0.000 0.965 328 S CA -0.439 57.759 58.200 -0.003 0.000 1.157 328 S CB 0.603 63.803 63.200 0.000 0.000 1.526 328 S HN 0.398 nan 8.310 nan 0.000 0.423 329 E N 1.148 121.361 120.200 0.023 0.000 2.207 329 E HA 0.330 4.683 4.350 0.005 0.000 0.250 329 E C -0.913 175.734 176.600 0.078 0.000 0.890 329 E CA -0.519 55.916 56.400 0.058 0.000 0.749 329 E CB 1.088 30.837 29.700 0.083 0.000 1.193 329 E HN 0.245 nan 8.360 nan 0.000 0.423 330 D N 1.036 121.451 120.400 0.024 0.000 2.469 330 D HA 0.104 4.747 4.640 0.005 0.000 0.213 330 D C 0.104 176.407 176.300 0.005 0.000 1.135 330 D CA 0.045 54.031 54.000 -0.024 0.000 0.834 330 D CB 0.379 41.091 40.800 -0.147 0.000 1.009 330 D HN 0.251 nan 8.370 nan 0.000 0.507 331 c N 0.141 118.725 118.600 -0.026 0.000 2.354 331 c HA 0.743 5.316 4.570 0.005 0.000 0.381 331 c C 0.214 174.382 174.090 0.130 0.000 1.240 331 c CA -0.628 55.621 56.329 -0.133 0.000 2.089 331 c CB 2.076 44.309 42.510 -0.462 0.000 2.234 331 c HN -0.076 nan 8.230 nan 0.000 0.544 332 V N 1.467 121.439 119.914 0.098 0.000 2.638 332 V HA 0.450 4.573 4.120 0.005 0.000 0.306 332 V C -0.426 175.670 176.094 0.004 0.000 1.052 332 V CA -0.429 61.872 62.300 0.002 0.000 0.885 332 V CB 1.618 33.285 31.823 -0.260 0.000 0.999 332 V HN 0.998 nan 8.190 nan 0.000 0.424 333 E N 4.758 124.876 120.200 -0.137 0.000 2.221 333 E HA 0.751 5.104 4.350 0.005 0.000 0.268 333 E C -1.047 175.272 176.600 -0.468 0.000 0.933 333 E CA -0.841 55.388 56.400 -0.286 0.000 0.809 333 E CB 3.189 32.697 29.700 -0.319 0.000 1.190 333 E HN 0.623 nan 8.360 nan 0.000 0.406 334 I N 2.731 123.056 120.570 -0.408 0.000 2.378 334 I HA 0.340 4.512 4.170 0.005 0.000 0.291 334 I C -1.187 174.830 176.117 -0.168 0.000 0.992 334 I CA -0.957 60.151 61.300 -0.320 0.000 1.154 334 I CB 0.481 38.331 38.000 -0.250 0.000 1.315 334 I HN 0.502 nan 8.210 nan 0.000 0.448 335 F N 3.855 123.822 119.950 0.029 0.000 2.390 335 F HA 0.203 4.732 4.527 0.003 0.000 0.307 335 F C 2.151 177.952 175.800 0.003 0.000 1.227 335 F CA -0.394 57.612 58.000 0.009 0.000 1.179 335 F CB 0.417 39.436 39.000 0.031 0.000 1.280 335 F HN 0.587 nan 8.300 nan 0.000 0.548 336 T N -2.269 112.415 114.554 0.217 0.000 2.929 336 T HA -0.194 4.158 4.350 0.005 0.000 0.271 336 T C 1.083 175.842 174.700 0.098 0.000 1.085 336 T CA 1.316 63.478 62.100 0.102 0.000 1.125 336 T CB -0.689 68.210 68.868 0.051 0.000 0.874 336 T HN 0.566 nan 8.240 nan 0.000 0.494 337 N N 1.256 120.040 118.700 0.140 0.000 2.398 337 N HA 0.235 4.978 4.740 0.005 0.000 0.188 337 N C 1.557 177.144 175.510 0.127 0.000 1.122 337 N CA 0.624 53.741 53.050 0.112 0.000 0.866 337 N CB -0.436 38.109 38.487 0.097 0.000 0.970 337 N HN 0.619 nan 8.380 nan 0.000 0.462 338 G N -0.514 108.379 108.800 0.155 0.000 2.225 338 G HA2 -0.281 3.682 3.960 0.005 0.000 0.254 338 G HA3 -0.281 3.682 3.960 0.005 0.000 0.254 338 G C -0.039 174.977 174.900 0.193 0.000 0.988 338 G CA 0.252 45.441 45.100 0.148 0.000 0.625 338 G HN 0.375 nan 8.290 nan 0.000 0.527 339 K N -0.289 120.235 120.400 0.206 0.000 2.168 339 K HA 0.450 4.773 4.320 0.005 0.000 0.258 339 K C -0.045 176.680 176.600 0.208 0.000 1.010 339 K CA -0.370 56.016 56.287 0.165 0.000 0.929 339 K CB 0.585 33.213 32.500 0.213 0.000 0.998 339 K HN 0.212 nan 8.250 nan 0.000 0.479 340 W N 0.553 121.722 121.300 -0.218 0.000 2.578 340 W HA 0.346 5.010 4.660 0.006 0.000 0.346 340 W C 0.348 176.769 176.519 -0.163 0.000 1.075 340 W CA -0.769 56.359 57.345 -0.360 0.000 1.233 340 W CB 0.238 29.342 29.460 -0.593 0.000 1.358 340 W HN 0.533 nan 8.180 nan 0.000 0.574 341 N N 1.374 120.060 118.700 -0.024 0.000 2.287 341 N HA 0.191 4.934 4.740 0.005 0.000 0.289 341 N C -1.475 174.129 175.510 0.157 0.000 1.066 341 N CA -0.539 52.578 53.050 0.112 0.000 0.841 341 N CB 1.318 39.782 38.487 -0.038 0.000 1.599 341 N HN 0.325 nan 8.380 nan 0.000 0.476 342 D N 1.368 121.879 120.400 0.184 0.000 2.389 342 D HA 0.358 5.001 4.640 0.005 0.000 0.247 342 D C -0.308 176.069 176.300 0.129 0.000 1.128 342 D CA 0.063 54.152 54.000 0.148 0.000 0.884 342 D CB 1.133 42.009 40.800 0.126 0.000 1.194 342 D HN 0.474 nan 8.370 nan 0.000 0.441 343 R N 0.514 121.105 120.500 0.151 0.000 2.740 343 R HA 0.644 4.987 4.340 0.005 0.000 0.273 343 R C -1.246 175.151 176.300 0.163 0.000 0.998 343 R CA -0.737 55.454 56.100 0.151 0.000 0.900 343 R CB 1.850 32.242 30.300 0.154 0.000 1.223 343 R HN 0.576 nan 8.270 nan 0.000 0.466 344 A N 1.859 124.761 122.820 0.137 0.000 2.511 344 A HA 0.093 4.416 4.320 0.005 0.000 0.242 344 A C 0.912 178.590 177.584 0.158 0.000 1.069 344 A CA -0.095 52.008 52.037 0.109 0.000 0.763 344 A CB -0.194 18.860 19.000 0.090 0.000 1.001 344 A HN 0.997 nan 8.150 nan 0.000 0.498 345 c N 2.208 120.836 118.600 0.046 0.000 2.432 345 c HA -0.007 4.566 4.570 0.005 0.000 0.282 345 c C 2.512 176.676 174.090 0.124 0.000 1.388 345 c CA 1.000 57.309 56.329 -0.033 0.000 1.777 345 c CB -1.367 41.033 42.510 -0.184 0.000 1.882 345 c HN 0.996 nan 8.230 nan 0.000 0.520 346 G N 0.114 108.996 108.800 0.138 0.000 2.712 346 G HA2 0.001 3.964 3.960 0.005 0.000 0.212 346 G HA3 0.001 3.964 3.960 0.005 0.000 0.212 346 G C 0.609 175.626 174.900 0.196 0.000 1.142 346 G CA 0.136 45.324 45.100 0.146 0.000 0.789 346 G HN 0.498 nan 8.290 nan 0.000 0.535 347 E N 0.622 120.976 120.200 0.258 0.000 2.392 347 E HA 0.222 4.575 4.350 0.005 0.000 0.256 347 E C -0.280 176.495 176.600 0.292 0.000 1.145 347 E CA 0.180 56.713 56.400 0.222 0.000 0.929 347 E CB 0.867 30.669 29.700 0.171 0.000 0.998 347 E HN 0.179 nan 8.360 nan 0.000 0.442 348 K N 2.008 122.499 120.400 0.152 0.000 2.213 348 K HA 0.412 4.735 4.320 0.005 0.000 0.270 348 K C 0.062 176.643 176.600 -0.033 0.000 1.002 348 K CA -0.680 55.693 56.287 0.144 0.000 0.868 348 K CB 1.263 33.830 32.500 0.111 0.000 1.093 348 K HN 0.118 nan 8.250 nan 0.000 0.454 349 R N 1.513 121.944 120.500 -0.115 0.000 2.836 349 R HA 0.347 4.690 4.340 0.005 0.000 0.269 349 R C -0.898 175.338 176.300 -0.106 0.000 1.010 349 R CA -1.352 54.552 56.100 -0.326 0.000 0.930 349 R CB 0.922 30.598 30.300 -1.039 0.000 1.218 349 R HN 0.449 nan 8.270 nan 0.000 0.473 350 L N 1.303 122.460 121.223 -0.110 0.000 2.525 350 L HA 0.043 4.386 4.340 0.005 0.000 0.278 350 L C -0.533 176.311 176.870 -0.043 0.000 1.218 350 L CA 0.435 55.238 54.840 -0.062 0.000 0.878 350 L CB 0.523 42.533 42.059 -0.082 0.000 1.127 350 L HN 0.272 nan 8.230 nan 0.000 0.492 351 V N 6.448 126.320 119.914 -0.071 0.000 2.385 351 V HA 0.362 4.485 4.120 0.005 0.000 0.269 351 V C -0.165 175.861 176.094 -0.114 0.000 1.043 351 V CA -0.424 61.833 62.300 -0.071 0.000 0.906 351 V CB 1.143 32.889 31.823 -0.129 0.000 0.995 351 V HN 0.542 nan 8.190 nan 0.000 0.467 352 V N 4.738 124.614 119.914 -0.063 0.000 2.525 352 V HA 0.411 4.533 4.120 0.005 0.000 0.299 352 V C -0.141 175.937 176.094 -0.027 0.000 1.034 352 V CA -0.498 61.771 62.300 -0.051 0.000 0.863 352 V CB 1.747 33.515 31.823 -0.091 0.000 0.999 352 V HN 0.940 nan 8.190 nan 0.000 0.423 353 c N 3.806 122.395 118.600 -0.018 0.000 2.358 353 c HA 0.754 5.327 4.570 0.005 0.000 0.354 353 c C 0.252 174.239 174.090 -0.171 0.000 1.183 353 c CA -0.678 55.548 56.329 -0.172 0.000 2.150 353 c CB 1.183 43.498 42.510 -0.325 0.000 2.361 353 c HN 1.017 nan 8.230 nan 0.000 0.535 354 E N 0.697 120.684 120.200 -0.355 0.000 2.212 354 E HA 0.778 5.131 4.350 0.005 0.000 0.268 354 E C -1.606 174.599 176.600 -0.659 0.000 0.902 354 E CA -0.330 55.882 56.400 -0.314 0.000 0.779 354 E CB 1.295 30.910 29.700 -0.141 0.000 1.172 354 E HN 0.511 nan 8.360 nan 0.000 0.409 355 F N 0.000 119.905 119.950 -0.074 0.000 2.286 355 F HA 0.000 4.529 4.527 0.004 0.000 0.279 355 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 355 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574