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 3g83_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 0.000 177.583 177.584 -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 -0.002 0.000 0.831 206 S N 0.373 116.071 115.700 -0.003 0.000 2.631 206 S HA 0.210 4.682 4.470 0.003 0.000 0.217 206 S C 1.404 176.002 174.600 -0.003 0.000 0.958 206 S CA 0.893 59.092 58.200 -0.003 0.000 0.920 206 S CB 0.129 63.327 63.200 -0.003 0.000 0.776 206 S HN 0.681 nan 8.310 nan 0.000 0.517 207 L N 2.348 123.569 121.223 -0.003 0.000 2.141 207 L HA 0.143 4.485 4.340 0.003 0.000 0.209 207 L C 2.636 179.505 176.870 -0.003 0.000 1.094 207 L CA 1.429 56.267 54.840 -0.003 0.000 0.763 207 L CB -0.595 41.462 42.059 -0.003 0.000 0.908 207 L HN 0.355 nan 8.230 nan 0.000 0.437 208 R N -1.171 119.328 120.500 -0.002 0.000 2.127 208 R HA -0.184 4.158 4.340 0.003 0.000 0.238 208 R C 1.867 178.165 176.300 -0.002 0.000 1.134 208 R CA 1.380 57.479 56.100 -0.002 0.000 0.975 208 R CB 0.006 30.305 30.300 -0.002 0.000 0.865 208 R HN 0.441 nan 8.270 nan 0.000 0.447 209 Q N 0.096 119.895 119.800 -0.003 0.000 2.331 209 Q HA -0.075 4.267 4.340 0.003 0.000 0.203 209 Q C 1.804 177.802 176.000 -0.003 0.000 0.944 209 Q CA 1.116 56.917 55.803 -0.003 0.000 0.892 209 Q CB 0.206 28.942 28.738 -0.003 0.000 0.983 209 Q HN 0.557 nan 8.270 nan 0.000 0.482 210 Q N -0.343 119.455 119.800 -0.003 0.000 2.245 210 Q HA -0.010 4.332 4.340 0.003 0.000 0.201 210 Q C 2.098 178.096 176.000 -0.003 0.000 0.955 210 Q CA 0.750 56.551 55.803 -0.004 0.000 0.870 210 Q CB 0.176 28.912 28.738 -0.004 0.000 0.945 210 Q HN 0.084 nan 8.270 nan 0.000 0.461 211 V N 1.031 120.943 119.914 -0.003 0.000 2.270 211 V HA -0.234 3.888 4.120 0.003 0.000 0.245 211 V C 2.195 178.288 176.094 -0.001 0.000 1.043 211 V CA 2.038 64.337 62.300 -0.002 0.000 1.014 211 V CB -0.377 31.445 31.823 -0.002 0.000 0.645 211 V HN 0.303 nan 8.190 nan 0.000 0.447 212 E N 0.757 120.956 120.200 -0.001 0.000 2.110 212 E HA -0.156 4.196 4.350 0.003 0.000 0.193 212 E C 2.071 178.672 176.600 0.001 0.000 0.988 212 E CA 1.573 57.973 56.400 0.001 0.000 0.804 212 E CB -0.453 29.247 29.700 -0.000 0.000 0.745 212 E HN 0.507 nan 8.360 nan 0.000 0.458 213 A N 0.296 123.115 122.820 -0.001 0.000 1.877 213 A HA -0.131 4.191 4.320 0.003 0.000 0.216 213 A C 2.179 179.764 177.584 0.001 0.000 1.186 213 A CA 1.485 53.520 52.037 -0.002 0.000 0.620 213 A CB -0.781 18.216 19.000 -0.004 0.000 0.822 213 A HN 0.372 nan 8.150 nan 0.000 0.443 214 L N -0.376 120.848 121.223 0.001 0.000 2.093 214 L HA -0.150 4.192 4.340 0.003 0.000 0.208 214 L C 2.489 179.364 176.870 0.007 0.000 1.085 214 L CA 2.125 56.966 54.840 0.003 0.000 0.755 214 L CB -0.650 41.408 42.059 -0.001 0.000 0.904 214 L HN 0.524 nan 8.230 nan 0.000 0.435 215 Q N -1.090 118.714 119.800 0.007 0.000 2.096 215 Q HA -0.189 4.153 4.340 0.003 0.000 0.204 215 Q C 2.029 178.042 176.000 0.021 0.000 0.982 215 Q CA 1.602 57.411 55.803 0.011 0.000 0.850 215 Q CB -0.442 28.301 28.738 0.008 0.000 0.901 215 Q HN 0.674 nan 8.270 nan 0.000 0.422 216 G N 0.142 108.953 108.800 0.019 0.000 2.404 216 G HA2 -0.285 3.677 3.960 0.003 0.000 0.215 216 G HA3 -0.285 3.677 3.960 0.003 0.000 0.215 216 G C 1.150 176.081 174.900 0.052 0.000 1.174 216 G CA 0.766 45.882 45.100 0.027 0.000 0.780 216 G HN 0.358 nan 8.290 nan 0.000 0.537 217 Q N -0.132 119.692 119.800 0.041 0.000 2.084 217 Q HA -0.028 4.314 4.340 0.003 0.000 0.202 217 Q C 2.755 178.800 176.000 0.075 0.000 0.978 217 Q CA 1.252 57.094 55.803 0.065 0.000 0.844 217 Q CB -0.323 28.436 28.738 0.036 0.000 0.898 217 Q HN 0.340 nan 8.270 nan 0.000 0.426 218 V N 1.198 121.136 119.914 0.041 0.000 2.407 218 V HA -0.286 3.836 4.120 0.003 0.000 0.248 218 V C 2.096 178.214 176.094 0.039 0.000 1.055 218 V CA 1.933 64.248 62.300 0.024 0.000 1.049 218 V CB -0.443 31.384 31.823 0.007 0.000 0.662 218 V HN 0.391 nan 8.190 nan 0.000 0.455 219 Q N -1.404 118.431 119.800 0.059 0.000 2.137 219 Q HA -0.150 4.192 4.340 0.003 0.000 0.198 219 Q C 2.283 178.342 176.000 0.100 0.000 0.960 219 Q CA 1.201 57.044 55.803 0.066 0.000 0.847 219 Q CB -0.218 28.555 28.738 0.057 0.000 0.915 219 Q HN 0.742 nan 8.270 nan 0.000 0.448 220 H N 0.410 119.495 119.070 0.024 0.000 2.387 220 H HA -0.128 4.430 4.556 0.003 0.000 0.299 220 H C 2.049 177.405 175.328 0.047 0.000 1.090 220 H CA 0.996 57.064 56.048 0.033 0.000 1.332 220 H CB 0.310 30.086 29.762 0.023 0.000 1.386 220 H HN 0.170 nan 8.280 nan 0.000 0.516 221 L N 1.519 122.746 121.223 0.007 0.000 2.017 221 L HA -0.176 4.166 4.340 0.003 0.000 0.208 221 L C 2.577 179.455 176.870 0.015 0.000 1.073 221 L CA 1.528 56.348 54.840 -0.032 0.000 0.745 221 L CB -0.701 41.353 42.059 -0.008 0.000 0.894 221 L HN 0.296 nan 8.230 nan 0.000 0.432 222 Q N -1.025 118.794 119.800 0.033 0.000 2.112 222 Q HA -0.235 4.107 4.340 0.003 0.000 0.206 222 Q C 2.202 178.263 176.000 0.102 0.000 0.987 222 Q CA 1.812 57.664 55.803 0.081 0.000 0.858 222 Q CB -0.356 28.415 28.738 0.055 0.000 0.905 222 Q HN 0.679 nan 8.270 nan 0.000 0.420 223 A N 0.912 123.754 122.820 0.037 0.000 1.873 223 A HA -0.069 4.253 4.320 0.003 0.000 0.215 223 A C 2.292 179.884 177.584 0.014 0.000 1.186 223 A CA 1.494 53.542 52.037 0.018 0.000 0.616 223 A CB -0.798 18.205 19.000 0.005 0.000 0.823 223 A HN 0.397 nan 8.150 nan 0.000 0.442 224 A N -1.379 121.417 122.820 -0.041 0.000 1.933 224 A HA -0.030 4.292 4.320 0.003 0.000 0.218 224 A C 2.037 179.729 177.584 0.181 0.000 1.175 224 A CA 1.587 53.648 52.037 0.040 0.000 0.628 224 A CB -0.688 18.258 19.000 -0.090 0.000 0.814 224 A HN 0.645 nan 8.150 nan 0.000 0.444 225 F N 0.675 120.630 119.950 0.009 0.000 2.146 225 F HA -0.103 4.426 4.527 0.003 0.000 0.298 225 F C 2.684 178.520 175.800 0.060 0.000 1.096 225 F CA 1.594 59.614 58.000 0.034 0.000 1.275 225 F CB -0.426 38.567 39.000 -0.011 0.000 1.008 225 F HN 0.233 nan 8.300 nan 0.000 0.480 226 S N -0.374 115.329 115.700 0.005 0.000 2.368 226 S HA -0.275 4.196 4.470 0.003 0.000 0.225 226 S C 2.175 176.701 174.600 -0.124 0.000 1.030 226 S CA 1.629 59.778 58.200 -0.085 0.000 0.999 226 S CB -0.570 62.636 63.200 0.010 0.000 0.844 226 S HN 0.677 nan 8.310 nan 0.000 0.459 227 Q N -1.007 118.756 119.800 -0.063 0.000 2.020 227 Q HA -0.165 4.177 4.340 0.003 0.000 0.202 227 Q C 1.804 177.692 176.000 -0.187 0.000 0.982 227 Q CA 1.949 57.685 55.803 -0.111 0.000 0.838 227 Q CB -0.327 28.356 28.738 -0.091 0.000 0.899 227 Q HN 0.751 nan 8.270 nan 0.000 0.423 228 Y N 0.575 120.769 120.300 -0.176 0.000 2.333 228 Y HA -0.176 4.376 4.550 0.004 0.000 0.290 228 Y C 2.387 178.139 175.900 -0.246 0.000 1.144 228 Y CA 1.485 59.479 58.100 -0.177 0.000 1.228 228 Y CB 0.051 38.429 38.460 -0.137 0.000 0.985 228 Y HN 0.106 nan 8.280 nan 0.000 0.542 229 K N 0.640 120.869 120.400 -0.285 0.000 2.057 229 K HA -0.181 4.140 4.320 0.003 0.000 0.206 229 K C 1.832 178.339 176.600 -0.155 0.000 1.050 229 K CA 1.361 57.466 56.287 -0.304 0.000 0.935 229 K CB 0.000 32.213 32.500 -0.479 0.000 0.715 229 K HN 0.209 nan 8.250 nan 0.000 0.439 230 K N 0.172 120.488 120.400 -0.141 0.000 2.057 230 K HA -0.112 4.210 4.320 0.003 0.000 0.207 230 K C 1.963 178.530 176.600 -0.055 0.000 1.049 230 K CA 1.465 57.700 56.287 -0.087 0.000 0.931 230 K CB -0.089 32.350 32.500 -0.102 0.000 0.714 230 K HN -0.038 nan 8.250 nan 0.000 0.440 231 V N 1.534 121.387 119.914 -0.102 0.000 2.407 231 V HA -0.250 3.872 4.120 0.003 0.000 0.248 231 V C 2.329 178.433 176.094 0.017 0.000 1.055 231 V CA 2.081 64.342 62.300 -0.064 0.000 1.049 231 V CB -0.446 31.260 31.823 -0.195 0.000 0.662 231 V HN 0.369 nan 8.190 nan 0.000 0.455 232 E N 0.678 120.870 120.200 -0.013 0.000 2.077 232 E HA -0.187 4.165 4.350 0.003 0.000 0.193 232 E C 1.860 178.470 176.600 0.017 0.000 0.989 232 E CA 1.551 57.952 56.400 0.001 0.000 0.800 232 E CB -0.349 29.333 29.700 -0.029 0.000 0.746 232 E HN 0.603 nan 8.360 nan 0.000 0.452 233 L N -0.208 121.034 121.223 0.031 0.000 2.554 233 L HA 0.144 4.486 4.340 0.003 0.000 0.226 233 L C 0.391 177.323 176.870 0.103 0.000 1.137 233 L CA -0.365 54.507 54.840 0.052 0.000 0.863 233 L CB -0.084 42.003 42.059 0.047 0.000 0.985 233 L HN 0.097 nan 8.230 nan 0.000 0.451 234 F N 3.171 123.102 119.950 -0.031 0.000 2.405 234 F HA 0.392 4.921 4.527 0.002 0.000 0.355 234 F C -1.736 174.052 175.800 -0.021 0.000 1.121 234 F CA -2.269 55.716 58.000 -0.026 0.000 1.112 234 F CB 1.080 40.058 39.000 -0.037 0.000 1.126 234 F HN -0.178 nan 8.300 nan 0.000 0.481 235 P HA 0.198 nan 4.420 nan 0.000 0.280 235 P C -0.547 176.619 177.300 -0.223 0.000 1.431 235 P CA 0.220 62.938 63.100 -0.636 0.000 1.058 235 P CB 0.412 31.576 31.700 -0.894 0.000 1.521 236 N N 0.211 118.826 118.700 -0.141 0.000 2.214 236 N HA 0.175 4.917 4.740 0.003 0.000 0.214 236 N C 0.769 176.277 175.510 -0.003 0.000 1.132 236 N CA 0.279 53.286 53.050 -0.073 0.000 0.856 236 N CB 1.334 39.774 38.487 -0.079 0.000 1.020 236 N HN 0.184 nan 8.380 nan 0.000 0.509 237 G N 0.025 108.841 108.800 0.027 0.000 2.605 237 G HA2 0.548 4.510 3.960 0.003 0.000 0.296 237 G HA3 0.548 4.510 3.960 0.003 0.000 0.296 237 G C -1.398 173.564 174.900 0.104 0.000 1.304 237 G CA -0.158 44.991 45.100 0.081 0.000 0.941 237 G HN 0.004 nan 8.290 nan 0.000 0.475 238 Q N -0.297 119.594 119.800 0.151 0.000 2.295 238 Q HA 0.545 4.887 4.340 0.003 0.000 0.268 238 Q C -0.595 175.484 176.000 0.132 0.000 1.010 238 Q CA -0.631 55.264 55.803 0.152 0.000 0.856 238 Q CB 1.891 30.748 28.738 0.198 0.000 1.349 238 Q HN 0.886 nan 8.270 nan 0.000 0.412 239 S N 1.592 117.334 115.700 0.070 0.000 2.565 239 S HA 0.875 5.347 4.470 0.003 0.000 0.290 239 S C -0.880 173.729 174.600 0.016 0.000 1.150 239 S CA -0.633 57.575 58.200 0.014 0.000 1.058 239 S CB 1.874 65.076 63.200 0.002 0.000 1.032 239 S HN 0.891 nan 8.310 nan 0.000 0.510 240 V N 2.844 122.737 119.914 -0.034 0.000 2.610 240 V HA 0.648 4.770 4.120 0.003 0.000 0.298 240 V C 0.667 176.731 176.094 -0.051 0.000 1.067 240 V CA 0.757 63.047 62.300 -0.017 0.000 0.894 240 V CB 0.633 32.472 31.823 0.027 0.000 1.015 240 V HN 1.924 nan 8.190 nan 0.000 0.432 241 G N 6.108 114.890 108.800 -0.030 0.000 2.622 241 G HA2 -0.312 3.650 3.960 0.003 0.000 0.307 241 G HA3 -0.312 3.650 3.960 0.003 0.000 0.307 241 G C 0.446 175.324 174.900 -0.037 0.000 1.226 241 G CA 0.949 46.029 45.100 -0.033 0.000 0.997 241 G HN 0.955 nan 8.290 nan 0.000 0.551 242 E N 0.828 121.000 120.200 -0.046 0.000 2.463 242 E HA 0.189 4.541 4.350 0.003 0.000 0.193 242 E C 0.994 177.555 176.600 -0.064 0.000 1.041 242 E CA 0.175 56.553 56.400 -0.038 0.000 0.879 242 E CB 0.326 30.009 29.700 -0.028 0.000 0.997 242 E HN 0.439 nan 8.360 nan 0.000 0.478 243 K N 1.403 121.730 120.400 -0.121 0.000 2.110 243 K HA 0.416 4.738 4.320 0.003 0.000 0.263 243 K C -0.871 175.585 176.600 -0.240 0.000 0.975 243 K CA -0.380 55.778 56.287 -0.215 0.000 0.895 243 K CB 0.878 33.168 32.500 -0.351 0.000 1.060 243 K HN -0.095 nan 8.250 nan 0.000 0.448 244 I N 4.220 124.657 120.570 -0.222 0.000 2.468 244 I HA 0.261 4.433 4.170 0.003 0.000 0.285 244 I C -1.049 175.002 176.117 -0.110 0.000 1.039 244 I CA -0.859 60.375 61.300 -0.111 0.000 1.074 244 I CB 1.156 39.185 38.000 0.049 0.000 1.228 244 I HN 0.485 nan 8.210 nan 0.000 0.436 245 F N 5.316 125.317 119.950 0.085 0.000 2.396 245 F HA 0.512 5.040 4.527 0.002 0.000 0.343 245 F C 0.388 176.249 175.800 0.102 0.000 1.104 245 F CA -0.498 57.542 58.000 0.065 0.000 1.161 245 F CB 1.015 40.028 39.000 0.021 0.000 1.146 245 F HN 0.296 nan 8.300 nan 0.000 0.522 246 K N 1.228 121.827 120.400 0.331 0.000 2.513 246 K HA 0.342 4.664 4.320 0.003 0.000 0.251 246 K C -0.892 175.783 176.600 0.125 0.000 0.939 246 K CA -0.513 55.903 56.287 0.214 0.000 0.793 246 K CB 1.881 34.518 32.500 0.229 0.000 1.241 246 K HN 0.682 nan 8.250 nan 0.000 0.431 247 T N 1.850 116.420 114.554 0.028 0.000 2.882 247 T HA 0.411 4.763 4.350 0.003 0.000 0.287 247 T C 1.009 175.629 174.700 -0.133 0.000 0.992 247 T CA 0.049 62.111 62.100 -0.064 0.000 1.076 247 T CB 1.257 70.071 68.868 -0.091 0.000 0.961 247 T HN 0.658 nan 8.240 nan 0.000 0.490 248 A N 2.648 125.297 122.820 -0.284 0.000 2.119 248 A HA 0.406 4.728 4.320 0.003 0.000 0.216 248 A C 1.868 179.119 177.584 -0.556 0.000 1.152 248 A CA 1.022 52.757 52.037 -0.502 0.000 0.708 248 A CB -0.934 17.494 19.000 -0.953 0.000 0.805 248 A HN 1.866 nan 8.150 nan 0.000 0.460 249 G N -2.055 106.503 108.800 -0.403 0.000 2.159 249 G HA2 -0.230 3.732 3.960 0.003 0.000 0.256 249 G HA3 -0.230 3.732 3.960 0.003 0.000 0.256 249 G C 0.041 174.886 174.900 -0.091 0.000 0.977 249 G CA 0.553 45.534 45.100 -0.199 0.000 0.652 249 G HN 1.361 nan 8.290 nan 0.000 0.531 250 F N -1.200 118.753 119.950 0.005 0.000 2.650 250 F HA 0.857 5.386 4.527 0.004 0.000 0.320 250 F C -0.012 175.795 175.800 0.011 0.000 1.091 250 F CA -1.815 56.188 58.000 0.006 0.000 0.962 250 F CB 0.978 39.984 39.000 0.010 0.000 1.363 250 F HN 0.598 nan 8.300 nan 0.000 0.482 251 V N -0.319 119.809 119.914 0.357 0.000 2.713 251 V HA 0.848 4.970 4.120 0.003 0.000 0.307 251 V C -0.804 175.462 176.094 0.286 0.000 1.052 251 V CA -0.720 61.717 62.300 0.228 0.000 0.967 251 V CB 1.562 33.450 31.823 0.108 0.000 1.019 251 V HN 0.858 nan 8.190 nan 0.000 0.459 252 K N 2.634 123.187 120.400 0.255 0.000 2.556 252 K HA 0.597 4.919 4.320 0.003 0.000 0.274 252 K C -3.093 173.691 176.600 0.306 0.000 0.966 252 K CA -1.847 54.583 56.287 0.238 0.000 0.865 252 K CB 2.447 35.092 32.500 0.242 0.000 1.444 252 K HN 0.447 nan 8.250 nan 0.000 0.433 253 P HA 0.119 nan 4.420 nan 0.000 0.272 253 P C 0.669 178.090 177.300 0.202 0.000 1.240 253 P CA -0.356 62.929 63.100 0.308 0.000 0.791 253 P CB 0.338 32.141 31.700 0.172 0.000 0.978 254 F N 1.427 121.252 119.950 -0.209 0.000 2.065 254 F HA -0.285 4.243 4.527 0.003 0.000 0.298 254 F C 2.025 177.687 175.800 -0.230 0.000 1.112 254 F CA 2.472 60.121 58.000 -0.586 0.000 1.212 254 F CB -1.157 37.312 39.000 -0.885 0.000 0.975 254 F HN 0.204 nan 8.300 nan 0.000 0.476 255 T N -0.037 114.477 114.554 -0.067 0.000 2.684 255 T HA -0.227 4.125 4.350 0.003 0.000 0.267 255 T C 1.621 176.222 174.700 -0.164 0.000 1.036 255 T CA 1.897 63.929 62.100 -0.113 0.000 1.148 255 T CB -0.346 68.535 68.868 0.022 0.000 0.863 255 T HN 0.266 nan 8.240 nan 0.000 0.436 256 E N 1.108 121.263 120.200 -0.076 0.000 2.072 256 E HA 0.050 4.402 4.350 0.003 0.000 0.191 256 E C 2.422 178.994 176.600 -0.047 0.000 0.985 256 E CA 1.074 57.455 56.400 -0.031 0.000 0.801 256 E CB -0.505 29.213 29.700 0.030 0.000 0.750 256 E HN 0.479 nan 8.360 nan 0.000 0.452 257 A N 0.773 123.549 122.820 -0.074 0.000 1.883 257 A HA -0.318 4.004 4.320 0.003 0.000 0.217 257 A C 2.198 179.665 177.584 -0.196 0.000 1.186 257 A CA 1.944 53.938 52.037 -0.072 0.000 0.624 257 A CB -0.683 18.306 19.000 -0.019 0.000 0.822 257 A HN 0.302 nan 8.150 nan 0.000 0.444 258 Q N -1.064 118.482 119.800 -0.423 0.000 2.084 258 Q HA -0.190 4.152 4.340 0.003 0.000 0.202 258 Q C 1.991 177.865 176.000 -0.210 0.000 0.978 258 Q CA 1.716 57.263 55.803 -0.427 0.000 0.844 258 Q CB -0.228 28.085 28.738 -0.709 0.000 0.898 258 Q HN 0.521 nan 8.270 nan 0.000 0.426 259 L N 0.579 121.708 121.223 -0.157 0.000 2.046 259 L HA -0.148 4.194 4.340 0.003 0.000 0.208 259 L C 2.064 178.915 176.870 -0.031 0.000 1.077 259 L CA 1.507 56.304 54.840 -0.073 0.000 0.747 259 L CB -0.505 41.526 42.059 -0.047 0.000 0.896 259 L HN 0.308 nan 8.230 nan 0.000 0.432 260 L N -1.636 119.580 121.223 -0.013 0.000 2.042 260 L HA -0.317 4.025 4.340 0.003 0.000 0.210 260 L C 2.572 179.460 176.870 0.031 0.000 1.076 260 L CA 1.611 56.473 54.840 0.038 0.000 0.749 260 L CB -0.690 41.419 42.059 0.084 0.000 0.893 260 L HN 0.404 nan 8.230 nan 0.000 0.432 261 c N -0.799 117.787 118.600 -0.024 0.000 2.453 261 c HA -0.140 4.432 4.570 0.003 0.000 0.277 261 c C 3.080 177.147 174.090 -0.037 0.000 1.262 261 c CA 1.321 57.617 56.329 -0.054 0.000 1.718 261 c CB -1.068 41.359 42.510 -0.139 0.000 2.031 261 c HN 0.669 nan 8.230 nan 0.000 0.480 262 T N -0.467 114.060 114.554 -0.045 0.000 2.746 262 T HA -0.249 4.103 4.350 0.003 0.000 0.267 262 T C 1.629 176.340 174.700 0.018 0.000 1.039 262 T CA 1.529 63.616 62.100 -0.022 0.000 1.142 262 T CB -0.578 68.272 68.868 -0.031 0.000 0.866 262 T HN 0.636 nan 8.240 nan 0.000 0.444 263 Q N 0.971 120.785 119.800 0.023 0.000 2.226 263 Q HA 0.126 4.468 4.340 0.003 0.000 0.204 263 Q C 2.434 178.477 176.000 0.071 0.000 0.975 263 Q CA 1.218 57.044 55.803 0.040 0.000 0.866 263 Q CB -0.335 28.424 28.738 0.034 0.000 0.915 263 Q HN 0.762 nan 8.270 nan 0.000 0.440 264 A N -0.246 122.640 122.820 0.111 0.000 2.238 264 A HA 0.293 4.615 4.320 0.003 0.000 0.208 264 A C 1.370 179.111 177.584 0.262 0.000 1.177 264 A CA 0.720 52.869 52.037 0.187 0.000 0.804 264 A CB -0.203 18.968 19.000 0.284 0.000 0.823 264 A HN 0.434 nan 8.150 nan 0.000 0.482 265 G N -2.415 106.490 108.800 0.175 0.000 2.136 265 G HA2 0.017 3.979 3.960 0.003 0.000 0.242 265 G HA3 0.017 3.979 3.960 0.003 0.000 0.242 265 G C 0.662 175.675 174.900 0.189 0.000 0.989 265 G CA 0.430 45.628 45.100 0.164 0.000 0.682 265 G HN 1.420 nan 8.290 nan 0.000 0.522 266 G N -1.036 107.808 108.800 0.073 0.000 3.252 266 G HA2 0.903 4.865 3.960 0.003 0.000 0.181 266 G HA3 0.903 4.865 3.960 0.003 0.000 0.181 266 G C -0.372 174.396 174.900 -0.221 0.000 1.187 266 G CA 0.456 45.408 45.100 -0.246 0.000 0.886 266 G HN 1.281 nan 8.290 nan 0.000 0.615 267 Q N -1.524 118.089 119.800 -0.312 0.000 2.648 267 Q HA 0.559 4.901 4.340 0.003 0.000 0.300 267 Q C -1.301 174.593 176.000 -0.177 0.000 0.954 267 Q CA -0.925 54.771 55.803 -0.178 0.000 0.757 267 Q CB 1.299 29.980 28.738 -0.095 0.000 1.482 267 Q HN 0.405 nan 8.270 nan 0.000 0.437 268 L N 1.458 122.618 121.223 -0.104 0.000 2.483 268 L HA 0.352 4.694 4.340 0.003 0.000 0.275 268 L C 0.462 177.336 176.870 0.007 0.000 1.220 268 L CA -0.058 54.745 54.840 -0.062 0.000 0.833 268 L CB 0.514 42.546 42.059 -0.045 0.000 1.102 268 L HN 0.884 nan 8.230 nan 0.000 0.490 269 A N 2.223 125.067 122.820 0.040 0.000 2.580 269 A HA 0.139 4.461 4.320 0.003 0.000 0.244 269 A C 0.289 177.944 177.584 0.118 0.000 1.045 269 A CA 0.269 52.391 52.037 0.141 0.000 0.761 269 A CB -0.191 18.759 19.000 -0.084 0.000 0.962 269 A HN 0.641 nan 8.150 nan 0.000 0.512 270 S N 5.053 120.895 115.700 0.236 0.000 2.112 270 S HA 0.373 4.845 4.470 0.003 0.000 0.151 270 S C -2.880 171.885 174.600 0.275 0.000 1.723 270 S CA -0.858 57.471 58.200 0.216 0.000 1.263 270 S CB 0.648 63.953 63.200 0.175 0.000 1.194 270 S HN 0.630 nan 8.310 nan 0.000 0.419 271 P HA 0.232 nan 4.420 nan 0.000 0.267 271 P C 0.102 177.601 177.300 0.332 0.000 1.209 271 P CA -0.077 63.223 63.100 0.333 0.000 0.763 271 P CB 0.514 32.428 31.700 0.356 0.000 0.816 272 R N 1.029 121.604 120.500 0.125 0.000 2.472 272 R HA 0.233 4.575 4.340 0.003 0.000 0.279 272 R C 0.348 176.565 176.300 -0.139 0.000 0.953 272 R CA 0.064 56.225 56.100 0.102 0.000 1.088 272 R CB 0.377 30.689 30.300 0.021 0.000 1.197 272 R HN 0.630 nan 8.270 nan 0.000 0.536 273 S N -2.560 112.816 115.700 -0.540 0.000 2.615 273 S HA 0.462 4.934 4.470 0.003 0.000 0.269 273 S C 0.449 174.419 174.600 -1.051 0.000 1.161 273 S CA -0.462 57.297 58.200 -0.736 0.000 0.817 273 S CB 1.423 64.459 63.200 -0.273 0.000 1.131 273 S HN -0.042 nan 8.310 nan 0.000 0.467 274 A N 0.856 123.271 122.820 -0.675 0.000 1.972 274 A HA 0.309 4.631 4.320 0.003 0.000 0.219 274 A C 2.247 179.742 177.584 -0.147 0.000 1.169 274 A CA 1.953 53.816 52.037 -0.291 0.000 0.635 274 A CB -1.529 17.450 19.000 -0.036 0.000 0.810 274 A HN 1.554 nan 8.150 nan 0.000 0.446 275 A N -0.110 122.634 122.820 -0.127 0.000 1.898 275 A HA -0.149 4.173 4.320 0.003 0.000 0.216 275 A C 1.924 179.508 177.584 -0.000 0.000 1.181 275 A CA 1.519 53.529 52.037 -0.044 0.000 0.620 275 A CB -0.481 18.498 19.000 -0.035 0.000 0.819 275 A HN 0.615 nan 8.150 nan 0.000 0.442 276 E N -0.559 119.632 120.200 -0.016 0.000 2.110 276 E HA -0.212 4.140 4.350 0.003 0.000 0.193 276 E C 1.919 178.617 176.600 0.163 0.000 0.988 276 E CA 1.230 57.716 56.400 0.143 0.000 0.804 276 E CB -0.229 29.555 29.700 0.141 0.000 0.745 276 E HN 0.689 nan 8.360 nan 0.000 0.458 277 N N 0.597 119.322 118.700 0.042 0.000 2.120 277 N HA -0.136 4.606 4.740 0.003 0.000 0.188 277 N C 1.669 177.217 175.510 0.064 0.000 1.024 277 N CA 1.373 54.487 53.050 0.107 0.000 0.852 277 N CB -0.035 38.575 38.487 0.205 0.000 1.003 277 N HN 0.131 nan 8.380 nan 0.000 0.424 278 A N 0.164 123.014 122.820 0.050 0.000 1.930 278 A HA 0.065 4.387 4.320 0.003 0.000 0.217 278 A C 2.278 179.888 177.584 0.043 0.000 1.175 278 A CA 1.702 53.765 52.037 0.043 0.000 0.627 278 A CB -1.080 17.941 19.000 0.035 0.000 0.815 278 A HN 0.415 nan 8.150 nan 0.000 0.443 279 A N -0.348 122.519 122.820 0.079 0.000 1.877 279 A HA -0.025 4.297 4.320 0.003 0.000 0.216 279 A C 2.124 179.730 177.584 0.036 0.000 1.186 279 A CA 1.712 53.822 52.037 0.122 0.000 0.620 279 A CB -0.701 18.453 19.000 0.256 0.000 0.822 279 A HN 0.693 nan 8.150 nan 0.000 0.443 280 L N -0.005 121.128 121.223 -0.149 0.000 2.012 280 L HA -0.236 4.106 4.340 0.003 0.000 0.210 280 L C 2.511 179.261 176.870 -0.200 0.000 1.073 280 L CA 2.715 57.273 54.840 -0.470 0.000 0.748 280 L CB -0.871 40.725 42.059 -0.771 0.000 0.891 280 L HN 0.619 nan 8.230 nan 0.000 0.431 281 Q N -1.006 118.742 119.800 -0.086 0.000 2.152 281 Q HA -0.299 4.043 4.340 0.003 0.000 0.206 281 Q C 2.158 178.148 176.000 -0.018 0.000 0.985 281 Q CA 2.215 58.003 55.803 -0.026 0.000 0.863 281 Q CB -0.133 28.619 28.738 0.023 0.000 0.904 281 Q HN 0.699 nan 8.270 nan 0.000 0.422 282 Q N -0.091 119.704 119.800 -0.009 0.000 2.112 282 Q HA -0.199 4.143 4.340 0.003 0.000 0.206 282 Q C 2.238 178.234 176.000 -0.006 0.000 0.987 282 Q CA 1.548 57.355 55.803 0.007 0.000 0.858 282 Q CB -0.156 28.599 28.738 0.028 0.000 0.905 282 Q HN 0.454 nan 8.270 nan 0.000 0.420 283 L N -0.175 121.031 121.223 -0.029 0.000 2.056 283 L HA -0.152 4.190 4.340 0.003 0.000 0.207 283 L C 2.394 179.236 176.870 -0.047 0.000 1.078 283 L CA 0.570 55.387 54.840 -0.038 0.000 0.749 283 L CB -0.392 41.634 42.059 -0.054 0.000 0.901 283 L HN 0.080 nan 8.230 nan 0.000 0.433 284 V N -0.599 119.280 119.914 -0.058 0.000 2.295 284 V HA -0.262 3.860 4.120 0.003 0.000 0.246 284 V C 2.433 178.517 176.094 -0.016 0.000 1.049 284 V CA 1.592 63.866 62.300 -0.043 0.000 1.024 284 V CB -0.275 31.524 31.823 -0.040 0.000 0.648 284 V HN 0.191 nan 8.190 nan 0.000 0.447 285 V N 0.230 120.141 119.914 -0.005 0.000 2.343 285 V HA -0.262 3.860 4.120 0.003 0.000 0.247 285 V C 2.710 178.803 176.094 -0.002 0.000 1.051 285 V CA 2.020 64.323 62.300 0.004 0.000 1.036 285 V CB -1.137 30.693 31.823 0.011 0.000 0.654 285 V HN 0.567 nan 8.190 nan 0.000 0.451 286 A N -0.355 122.461 122.820 -0.007 0.000 1.908 286 A HA -0.198 4.124 4.320 0.003 0.000 0.218 286 A C 2.164 179.737 177.584 -0.019 0.000 1.181 286 A CA 1.679 53.710 52.037 -0.010 0.000 0.627 286 A CB -0.314 18.677 19.000 -0.015 0.000 0.818 286 A HN 0.436 nan 8.150 nan 0.000 0.445 287 K N -1.192 119.193 120.400 -0.024 0.000 2.400 287 K HA 0.024 4.346 4.320 0.003 0.000 0.194 287 K C 0.385 176.976 176.600 -0.015 0.000 1.033 287 K CA 0.479 56.751 56.287 -0.026 0.000 1.021 287 K CB -0.389 32.089 32.500 -0.038 0.000 0.808 287 K HN 0.506 nan 8.250 nan 0.000 0.505 288 N N 2.056 120.750 118.700 -0.010 0.000 2.727 288 N HA -0.166 4.576 4.740 0.003 0.000 0.249 288 N C -1.410 174.099 175.510 -0.003 0.000 1.048 288 N CA 0.632 53.680 53.050 -0.003 0.000 0.714 288 N CB -0.535 37.950 38.487 -0.003 0.000 0.959 288 N HN 0.134 nan 8.380 nan 0.000 0.544 289 E N -0.629 119.567 120.200 -0.008 0.000 2.274 289 E HA 0.513 4.864 4.350 0.003 0.000 0.269 289 E C -0.367 176.220 176.600 -0.022 0.000 0.891 289 E CA -0.436 55.956 56.400 -0.013 0.000 0.784 289 E CB 1.379 31.067 29.700 -0.022 0.000 1.225 289 E HN 0.360 nan 8.360 nan 0.000 0.412 290 A N 2.089 124.906 122.820 -0.004 0.000 2.520 290 A HA 0.518 4.839 4.320 0.003 0.000 0.235 290 A C 0.071 177.573 177.584 -0.136 0.000 1.065 290 A CA 0.449 52.473 52.037 -0.021 0.000 0.764 290 A CB 0.310 19.346 19.000 0.060 0.000 1.002 290 A HN 0.580 nan 8.150 nan 0.000 0.502 291 A N 1.218 123.934 122.820 -0.174 0.000 2.354 291 A HA 0.757 5.079 4.320 0.003 0.000 0.321 291 A C -0.652 176.796 177.584 -0.227 0.000 1.125 291 A CA -0.589 51.331 52.037 -0.195 0.000 0.799 291 A CB 0.493 19.408 19.000 -0.141 0.000 1.293 291 A HN 0.644 nan 8.150 nan 0.000 0.452 292 F N 0.770 120.680 119.950 -0.067 0.000 2.429 292 F HA 0.416 4.945 4.527 0.003 0.000 0.348 292 F C 0.697 176.431 175.800 -0.111 0.000 1.109 292 F CA -0.006 57.968 58.000 -0.043 0.000 1.232 292 F CB 0.608 39.670 39.000 0.103 0.000 1.157 292 F HN 0.356 nan 8.300 nan 0.000 0.564 293 L N 1.468 122.730 121.223 0.065 0.000 2.472 293 L HA 0.301 4.643 4.340 0.003 0.000 0.256 293 L C 1.346 178.279 176.870 0.105 0.000 1.111 293 L CA -0.387 54.408 54.840 -0.074 0.000 0.800 293 L CB 0.920 42.737 42.059 -0.404 0.000 1.286 293 L HN 0.699 nan 8.230 nan 0.000 0.479 294 S N -0.838 114.914 115.700 0.086 0.000 2.496 294 S HA 0.076 4.548 4.470 0.003 0.000 0.224 294 S C 0.556 175.288 174.600 0.220 0.000 0.996 294 S CA 0.035 58.349 58.200 0.190 0.000 0.927 294 S CB -0.129 63.159 63.200 0.146 0.000 0.774 294 S HN 0.423 nan 8.310 nan 0.000 0.524 295 M N 2.773 122.423 119.600 0.084 0.000 2.249 295 M HA 0.490 4.972 4.480 0.003 0.000 0.351 295 M C 0.221 176.591 176.300 0.117 0.000 1.180 295 M CA 0.167 55.503 55.300 0.060 0.000 1.127 295 M CB 1.552 34.114 32.600 -0.063 0.000 1.546 295 M HN 0.340 nan 8.290 nan 0.000 0.461 296 T N -2.480 112.143 114.554 0.116 0.000 2.883 296 T HA 0.592 4.944 4.350 0.003 0.000 0.301 296 T C -0.887 173.682 174.700 -0.218 0.000 1.158 296 T CA -0.986 61.119 62.100 0.007 0.000 1.007 296 T CB 1.521 70.256 68.868 -0.222 0.000 1.186 296 T HN 0.743 nan 8.240 nan 0.000 0.499 297 D N 0.612 120.624 120.400 -0.647 0.000 2.894 297 D HA 0.248 4.890 4.640 0.003 0.000 0.273 297 D C 0.825 176.889 176.300 -0.394 0.000 1.328 297 D CA -0.540 53.024 54.000 -0.726 0.000 0.845 297 D CB 0.138 40.151 40.800 -1.312 0.000 1.072 297 D HN 0.355 nan 8.370 nan 0.000 0.484 298 S N 0.267 115.810 115.700 -0.261 0.000 2.428 298 S HA -0.116 4.356 4.470 0.003 0.000 0.230 298 S C 1.634 176.154 174.600 -0.133 0.000 1.014 298 S CA 0.646 58.739 58.200 -0.177 0.000 0.957 298 S CB 0.235 63.350 63.200 -0.141 0.000 0.784 298 S HN 0.434 nan 8.310 nan 0.000 0.499 299 K N 0.748 121.074 120.400 -0.124 0.000 2.021 299 K HA 0.013 4.335 4.320 0.003 0.000 0.205 299 K C -0.266 176.279 176.600 -0.092 0.000 1.047 299 K CA 1.012 57.248 56.287 -0.086 0.000 0.943 299 K CB 0.137 32.599 32.500 -0.062 0.000 0.725 299 K HN 0.146 nan 8.250 nan 0.000 0.439 300 T N 1.771 116.254 114.554 -0.118 0.000 2.892 300 T HA 0.097 4.449 4.350 0.003 0.000 0.311 300 T C -1.430 173.174 174.700 -0.161 0.000 1.033 300 T CA -0.594 61.440 62.100 -0.111 0.000 0.991 300 T CB 1.543 70.363 68.868 -0.080 0.000 0.981 300 T HN 0.165 nan 8.240 nan 0.000 0.457 301 E N 2.041 122.151 120.200 -0.149 0.000 2.608 301 E HA 0.295 4.647 4.350 0.003 0.000 0.259 301 E C 1.394 177.891 176.600 -0.172 0.000 0.951 301 E CA 1.706 57.999 56.400 -0.178 0.000 0.945 301 E CB -0.306 29.322 29.700 -0.120 0.000 0.916 301 E HN 0.889 nan 8.360 nan 0.000 0.477 302 G N 4.196 112.854 108.800 -0.237 0.000 2.217 302 G HA2 -0.323 3.639 3.960 0.003 0.000 0.246 302 G HA3 -0.323 3.639 3.960 0.003 0.000 0.246 302 G C 0.218 175.055 174.900 -0.104 0.000 0.990 302 G CA 0.371 45.389 45.100 -0.136 0.000 0.627 302 G HN 0.622 nan 8.290 nan 0.000 0.522 303 K N 0.656 120.935 120.400 -0.201 0.000 2.473 303 K HA 0.616 4.938 4.320 0.003 0.000 0.246 303 K C -0.676 175.825 176.600 -0.165 0.000 1.011 303 K CA -0.920 55.314 56.287 -0.088 0.000 0.984 303 K CB 0.032 32.499 32.500 -0.056 0.000 1.250 303 K HN -0.013 nan 8.250 nan 0.000 0.454 304 F N 2.264 122.235 119.950 0.035 0.000 2.456 304 F HA 0.170 4.700 4.527 0.005 0.000 0.358 304 F C 1.068 176.823 175.800 -0.075 0.000 1.095 304 F CA 0.299 58.308 58.000 0.015 0.000 1.216 304 F CB 1.406 40.485 39.000 0.133 0.000 1.125 304 F HN 0.437 nan 8.300 nan 0.000 0.549 305 T N -0.019 114.548 114.554 0.022 0.000 2.906 305 T HA 0.561 4.913 4.350 0.003 0.000 0.295 305 T C -0.808 173.822 174.700 -0.116 0.000 1.075 305 T CA -0.932 61.123 62.100 -0.075 0.000 1.005 305 T CB 0.974 69.842 68.868 0.001 0.000 1.136 305 T HN 0.246 nan 8.240 nan 0.000 0.498 306 Y N 1.218 121.583 120.300 0.109 0.000 2.296 306 Y HA 0.301 4.852 4.550 0.002 0.000 0.343 306 Y C -1.254 174.689 175.900 0.071 0.000 1.292 306 Y CA -1.780 56.373 58.100 0.088 0.000 1.490 306 Y CB -0.256 38.250 38.460 0.076 0.000 1.359 306 Y HN 0.444 nan 8.280 nan 0.000 0.599 307 P HA -0.198 nan 4.420 nan 0.000 0.218 307 P C 1.330 178.698 177.300 0.115 0.000 1.146 307 P CA 2.437 65.623 63.100 0.142 0.000 0.813 307 P CB -0.129 31.637 31.700 0.110 0.000 0.778 308 T N -5.675 108.961 114.554 0.136 0.000 3.055 308 T HA 0.187 4.539 4.350 0.003 0.000 0.265 308 T C 1.622 176.381 174.700 0.098 0.000 1.111 308 T CA 1.038 63.197 62.100 0.098 0.000 1.118 308 T CB -0.707 68.212 68.868 0.085 0.000 0.909 308 T HN 0.242 nan 8.240 nan 0.000 0.501 309 G N 0.996 109.869 108.800 0.123 0.000 2.201 309 G HA2 -0.213 3.749 3.960 0.003 0.000 0.212 309 G HA3 -0.213 3.749 3.960 0.003 0.000 0.212 309 G C -0.158 174.808 174.900 0.110 0.000 0.994 309 G CA 0.097 45.251 45.100 0.090 0.000 0.644 309 G HN 0.885 nan 8.290 nan 0.000 0.508 310 E N 1.442 121.750 120.200 0.180 0.000 2.373 310 E HA 0.516 4.868 4.350 0.003 0.000 0.267 310 E C 0.369 177.105 176.600 0.227 0.000 1.032 310 E CA 0.007 56.537 56.400 0.216 0.000 0.889 310 E CB 0.469 30.326 29.700 0.262 0.000 0.984 310 E HN 0.145 nan 8.360 nan 0.000 0.425 311 S N 3.013 118.810 115.700 0.161 0.000 2.579 311 S HA 0.137 4.609 4.470 0.003 0.000 0.275 311 S C 0.320 175.005 174.600 0.141 0.000 1.345 311 S CA -0.596 57.668 58.200 0.106 0.000 1.031 311 S CB 0.364 63.625 63.200 0.102 0.000 0.892 311 S HN 0.411 nan 8.310 nan 0.000 0.529 312 L N 2.387 123.619 121.223 0.016 0.000 2.525 312 L HA 0.050 4.392 4.340 0.003 0.000 0.278 312 L C 1.307 178.329 176.870 0.253 0.000 1.218 312 L CA -0.236 54.635 54.840 0.052 0.000 0.878 312 L CB 0.154 42.242 42.059 0.049 0.000 1.127 312 L HN 0.641 nan 8.230 nan 0.000 0.492 313 V N 0.704 120.862 119.914 0.406 0.000 3.578 313 V HA 0.231 4.353 4.120 0.003 0.000 0.290 313 V C -0.249 176.021 176.094 0.294 0.000 1.376 313 V CA -0.057 62.416 62.300 0.289 0.000 1.083 313 V CB -0.412 31.562 31.823 0.251 0.000 0.911 313 V HN 0.698 nan 8.190 nan 0.000 0.433 314 Y N 0.718 121.111 120.300 0.154 0.000 2.558 314 Y HA 0.692 5.242 4.550 0.001 0.000 0.333 314 Y C -0.812 175.033 175.900 -0.092 0.000 1.125 314 Y CA -0.102 58.018 58.100 0.034 0.000 1.039 314 Y CB 1.848 40.349 38.460 0.068 0.000 1.331 314 Y HN 0.257 nan 8.280 nan 0.000 0.456 315 S N 3.260 118.175 115.700 -1.308 0.000 2.570 315 S HA 0.502 4.974 4.470 0.003 0.000 0.270 315 S C -1.662 171.674 174.600 -2.107 0.000 1.149 315 S CA -0.887 56.255 58.200 -1.762 0.000 0.837 315 S CB 1.890 64.508 63.200 -0.971 0.000 1.124 315 S HN 0.695 nan 8.310 nan 0.000 0.465 316 N N 0.392 117.553 118.700 -2.566 0.000 2.646 316 N HA 0.313 5.055 4.740 0.003 0.000 0.303 316 N C -1.676 173.222 175.510 -1.020 0.000 1.921 316 N CA -0.548 51.582 53.050 -1.533 0.000 0.872 316 N CB 0.072 37.800 38.487 -1.265 0.000 1.327 316 N HN 0.724 nan 8.380 nan 0.000 0.492 317 W N 1.674 122.634 121.300 -0.567 0.000 2.257 317 W HA 0.328 4.990 4.660 0.004 0.000 0.337 317 W C 1.158 177.604 176.519 -0.122 0.000 1.321 317 W CA -0.700 56.514 57.345 -0.218 0.000 1.267 317 W CB 0.489 29.855 29.460 -0.157 0.000 1.187 317 W HN 0.184 nan 8.180 nan 0.000 0.565 318 A N 5.357 128.340 122.820 0.273 0.000 2.425 318 A HA 0.304 4.626 4.320 0.003 0.000 0.242 318 A C -2.136 175.543 177.584 0.157 0.000 1.077 318 A CA -1.248 50.915 52.037 0.211 0.000 0.781 318 A CB -0.495 18.692 19.000 0.312 0.000 1.020 318 A HN 0.407 nan 8.150 nan 0.000 0.494 319 P HA 0.233 nan 4.420 nan 0.000 0.262 319 P C 1.010 178.340 177.300 0.050 0.000 1.182 319 P CA 1.918 65.053 63.100 0.059 0.000 0.761 319 P CB 0.530 32.255 31.700 0.042 0.000 0.795 320 G N 1.360 110.169 108.800 0.015 0.000 2.217 320 G HA2 -0.183 3.779 3.960 0.003 0.000 0.246 320 G HA3 -0.183 3.779 3.960 0.003 0.000 0.246 320 G C 0.070 174.942 174.900 -0.046 0.000 0.990 320 G CA -0.246 44.849 45.100 -0.009 0.000 0.627 320 G HN 0.529 nan 8.290 nan 0.000 0.522 321 E N 1.356 121.530 120.200 -0.044 0.000 2.227 321 E HA 0.531 4.883 4.350 0.003 0.000 0.268 321 E C -2.429 173.845 176.600 -0.542 0.000 0.990 321 E CA -1.872 54.428 56.400 -0.167 0.000 0.856 321 E CB 1.851 31.585 29.700 0.056 0.000 1.159 321 E HN 0.272 nan 8.360 nan 0.000 0.401 322 P HA 0.173 nan 4.420 nan 0.000 0.282 322 P C -0.103 177.008 177.300 -0.315 0.000 1.249 322 P CA -0.304 62.355 63.100 -0.734 0.000 0.806 322 P CB 0.742 31.804 31.700 -1.064 0.000 0.984 323 N N 0.066 118.675 118.700 -0.151 0.000 2.159 323 N HA 0.003 4.745 4.740 0.003 0.000 0.217 323 N C -0.081 175.406 175.510 -0.039 0.000 1.223 323 N CA -0.182 52.819 53.050 -0.081 0.000 0.896 323 N CB -0.718 37.740 38.487 -0.048 0.000 1.064 323 N HN 0.264 nan 8.380 nan 0.000 0.518 324 D N 1.089 121.479 120.400 -0.016 0.000 2.697 324 D HA -0.220 4.422 4.640 0.003 0.000 0.235 324 D C -0.960 175.342 176.300 0.003 0.000 1.167 324 D CA 0.678 54.680 54.000 0.004 0.000 0.656 324 D CB -1.177 39.614 40.800 -0.016 0.000 1.025 324 D HN 0.432 nan 8.370 nan 0.000 0.419 325 D N -0.175 120.234 120.400 0.016 0.000 2.455 325 D HA 0.279 4.921 4.640 0.003 0.000 0.241 325 D C 1.663 177.973 176.300 0.015 0.000 1.138 325 D CA 1.494 55.504 54.000 0.016 0.000 0.877 325 D CB 0.420 41.238 40.800 0.029 0.000 1.187 325 D HN 0.621 nan 8.370 nan 0.000 0.451 326 G N 2.475 111.281 108.800 0.009 0.000 2.175 326 G HA2 -0.296 3.666 3.960 0.003 0.000 0.265 326 G HA3 -0.296 3.666 3.960 0.003 0.000 0.265 326 G C 1.012 175.913 174.900 0.001 0.000 0.979 326 G CA 0.615 45.720 45.100 0.007 0.000 0.663 326 G HN 1.424 nan 8.290 nan 0.000 0.533 327 G N -1.365 107.433 108.800 -0.003 0.000 2.160 327 G HA2 0.117 4.079 3.960 0.003 0.000 0.251 327 G HA3 0.117 4.079 3.960 0.003 0.000 0.251 327 G C 0.570 175.462 174.900 -0.014 0.000 1.008 327 G CA 1.507 46.599 45.100 -0.012 0.000 0.724 327 G HN 2.461 nan 8.290 nan 0.000 0.514 328 S N -1.364 114.333 115.700 -0.004 0.000 2.593 328 S HA 0.500 4.972 4.470 0.003 0.000 0.178 328 S C -0.601 174.005 174.600 0.010 0.000 1.114 328 S CA -0.442 57.755 58.200 -0.005 0.000 1.199 328 S CB 0.635 63.834 63.200 -0.001 0.000 1.564 328 S HN 0.388 nan 8.310 nan 0.000 0.407 329 E N 1.018 121.229 120.200 0.018 0.000 2.255 329 E HA 0.317 4.669 4.350 0.003 0.000 0.245 329 E C -0.926 175.717 176.600 0.071 0.000 0.909 329 E CA -0.460 55.973 56.400 0.055 0.000 0.747 329 E CB 1.126 30.874 29.700 0.081 0.000 1.215 329 E HN 0.232 nan 8.360 nan 0.000 0.424 330 D N 0.819 121.228 120.400 0.015 0.000 2.433 330 D HA 0.096 4.738 4.640 0.003 0.000 0.211 330 D C 0.099 176.394 176.300 -0.008 0.000 1.114 330 D CA 0.125 54.099 54.000 -0.043 0.000 0.837 330 D CB 0.426 41.132 40.800 -0.156 0.000 0.984 330 D HN 0.259 nan 8.370 nan 0.000 0.505 331 c N -0.042 118.549 118.600 -0.017 0.000 2.451 331 c HA 0.737 5.309 4.570 0.003 0.000 0.391 331 c C 0.148 174.325 174.090 0.145 0.000 1.286 331 c CA -0.690 55.582 56.329 -0.095 0.000 1.935 331 c CB 2.011 44.293 42.510 -0.380 0.000 2.188 331 c HN -0.088 nan 8.230 nan 0.000 0.523 332 V N 1.439 121.414 119.914 0.103 0.000 2.638 332 V HA 0.441 4.563 4.120 0.003 0.000 0.306 332 V C -0.426 175.657 176.094 -0.017 0.000 1.052 332 V CA -0.416 61.874 62.300 -0.015 0.000 0.885 332 V CB 1.600 33.234 31.823 -0.316 0.000 0.999 332 V HN 0.995 nan 8.190 nan 0.000 0.424 333 E N 4.843 124.952 120.200 -0.152 0.000 2.207 333 E HA 0.744 5.096 4.350 0.003 0.000 0.270 333 E C -0.955 175.350 176.600 -0.492 0.000 0.927 333 E CA -0.792 55.425 56.400 -0.304 0.000 0.799 333 E CB 3.096 32.601 29.700 -0.325 0.000 1.172 333 E HN 0.644 nan 8.360 nan 0.000 0.404 334 I N 2.990 123.302 120.570 -0.429 0.000 2.378 334 I HA 0.352 4.524 4.170 0.003 0.000 0.291 334 I C -1.187 174.817 176.117 -0.189 0.000 0.992 334 I CA -0.961 60.137 61.300 -0.336 0.000 1.154 334 I CB 0.488 38.349 38.000 -0.232 0.000 1.315 334 I HN 0.511 nan 8.210 nan 0.000 0.448 335 F N 3.803 123.770 119.950 0.029 0.000 2.368 335 F HA 0.222 4.749 4.527 0.001 0.000 0.308 335 F C 2.145 177.948 175.800 0.004 0.000 1.198 335 F CA -0.419 57.587 58.000 0.009 0.000 1.130 335 F CB 0.441 39.460 39.000 0.032 0.000 1.300 335 F HN 0.597 nan 8.300 nan 0.000 0.537 336 T N -2.243 112.444 114.554 0.222 0.000 2.929 336 T HA -0.198 4.154 4.350 0.003 0.000 0.271 336 T C 1.106 175.867 174.700 0.101 0.000 1.085 336 T CA 1.344 63.507 62.100 0.105 0.000 1.125 336 T CB -0.671 68.229 68.868 0.053 0.000 0.874 336 T HN 0.562 nan 8.240 nan 0.000 0.494 337 N N 1.337 120.124 118.700 0.144 0.000 2.398 337 N HA 0.222 4.964 4.740 0.003 0.000 0.188 337 N C 1.558 177.145 175.510 0.130 0.000 1.122 337 N CA 0.639 53.758 53.050 0.114 0.000 0.866 337 N CB -0.484 38.060 38.487 0.095 0.000 0.970 337 N HN 0.624 nan 8.380 nan 0.000 0.462 338 G N -0.472 108.423 108.800 0.158 0.000 2.205 338 G HA2 -0.288 3.674 3.960 0.003 0.000 0.261 338 G HA3 -0.288 3.674 3.960 0.003 0.000 0.261 338 G C -0.035 174.977 174.900 0.187 0.000 0.980 338 G CA 0.333 45.522 45.100 0.148 0.000 0.632 338 G HN 0.386 nan 8.290 nan 0.000 0.533 339 K N -0.393 120.131 120.400 0.206 0.000 2.168 339 K HA 0.460 4.782 4.320 0.003 0.000 0.258 339 K C -0.027 176.706 176.600 0.221 0.000 1.010 339 K CA -0.414 55.975 56.287 0.169 0.000 0.929 339 K CB 0.563 33.199 32.500 0.227 0.000 0.998 339 K HN 0.206 nan 8.250 nan 0.000 0.479 340 W N 0.501 121.685 121.300 -0.194 0.000 2.578 340 W HA 0.344 5.007 4.660 0.005 0.000 0.346 340 W C 0.256 176.707 176.519 -0.114 0.000 1.075 340 W CA -0.738 56.403 57.345 -0.340 0.000 1.233 340 W CB 0.315 29.398 29.460 -0.627 0.000 1.358 340 W HN 0.504 nan 8.180 nan 0.000 0.574 341 N N 1.723 120.433 118.700 0.017 0.000 2.425 341 N HA 0.131 4.873 4.740 0.003 0.000 0.289 341 N C -1.405 174.209 175.510 0.172 0.000 1.074 341 N CA -0.482 52.650 53.050 0.136 0.000 0.905 341 N CB 1.169 39.631 38.487 -0.040 0.000 1.586 341 N HN 0.348 nan 8.380 nan 0.000 0.490 342 D N 1.543 122.083 120.400 0.233 0.000 2.424 342 D HA 0.300 4.942 4.640 0.003 0.000 0.244 342 D C -0.174 176.211 176.300 0.141 0.000 1.134 342 D CA 0.111 54.220 54.000 0.181 0.000 0.881 342 D CB 1.192 42.097 40.800 0.176 0.000 1.191 342 D HN 0.486 nan 8.370 nan 0.000 0.445 343 R N 0.707 121.301 120.500 0.157 0.000 2.707 343 R HA 0.621 4.963 4.340 0.003 0.000 0.272 343 R C -1.356 175.040 176.300 0.159 0.000 1.011 343 R CA -0.684 55.507 56.100 0.151 0.000 0.893 343 R CB 1.614 32.004 30.300 0.149 0.000 1.233 343 R HN 0.545 nan 8.270 nan 0.000 0.464 344 A N 1.793 124.691 122.820 0.131 0.000 2.540 344 A HA 0.085 4.407 4.320 0.003 0.000 0.239 344 A C 0.950 178.625 177.584 0.151 0.000 1.061 344 A CA 0.099 52.198 52.037 0.103 0.000 0.758 344 A CB -0.319 18.732 19.000 0.086 0.000 0.991 344 A HN 0.967 nan 8.150 nan 0.000 0.502 345 c N 2.216 120.838 118.600 0.037 0.000 2.432 345 c HA 0.004 4.576 4.570 0.003 0.000 0.282 345 c C 2.529 176.682 174.090 0.106 0.000 1.388 345 c CA 0.899 57.200 56.329 -0.046 0.000 1.777 345 c CB -1.387 40.997 42.510 -0.211 0.000 1.882 345 c HN 0.998 nan 8.230 nan 0.000 0.520 346 G N 0.158 109.033 108.800 0.125 0.000 2.650 346 G HA2 -0.013 3.949 3.960 0.003 0.000 0.214 346 G HA3 -0.013 3.949 3.960 0.003 0.000 0.214 346 G C 0.601 175.618 174.900 0.194 0.000 1.136 346 G CA 0.218 45.400 45.100 0.137 0.000 0.789 346 G HN 0.462 nan 8.290 nan 0.000 0.536 347 E N 0.587 120.947 120.200 0.266 0.000 2.392 347 E HA 0.242 4.594 4.350 0.003 0.000 0.259 347 E C -0.176 176.611 176.600 0.311 0.000 1.108 347 E CA 0.146 56.688 56.400 0.237 0.000 0.916 347 E CB 0.862 30.674 29.700 0.186 0.000 0.989 347 E HN 0.182 nan 8.360 nan 0.000 0.432 348 K N 2.157 122.653 120.400 0.159 0.000 2.213 348 K HA 0.406 4.728 4.320 0.003 0.000 0.270 348 K C 0.108 176.688 176.600 -0.034 0.000 1.002 348 K CA -0.624 55.751 56.287 0.146 0.000 0.868 348 K CB 1.266 33.831 32.500 0.109 0.000 1.093 348 K HN 0.123 nan 8.250 nan 0.000 0.454 349 R N 1.533 121.969 120.500 -0.107 0.000 2.836 349 R HA 0.339 4.681 4.340 0.003 0.000 0.269 349 R C -0.940 175.301 176.300 -0.099 0.000 1.010 349 R CA -1.352 54.555 56.100 -0.322 0.000 0.930 349 R CB 0.906 30.584 30.300 -1.037 0.000 1.218 349 R HN 0.426 nan 8.270 nan 0.000 0.473 350 L N 1.378 122.536 121.223 -0.109 0.000 2.525 350 L HA 0.044 4.386 4.340 0.003 0.000 0.278 350 L C -0.545 176.301 176.870 -0.040 0.000 1.218 350 L CA 0.421 55.225 54.840 -0.060 0.000 0.878 350 L CB 0.525 42.535 42.059 -0.081 0.000 1.127 350 L HN 0.278 nan 8.230 nan 0.000 0.492 351 V N 6.444 126.319 119.914 -0.066 0.000 2.385 351 V HA 0.357 4.479 4.120 0.003 0.000 0.269 351 V C -0.140 175.888 176.094 -0.110 0.000 1.043 351 V CA -0.447 61.812 62.300 -0.068 0.000 0.906 351 V CB 1.092 32.847 31.823 -0.112 0.000 0.995 351 V HN 0.548 nan 8.190 nan 0.000 0.467 352 V N 4.613 124.490 119.914 -0.061 0.000 2.525 352 V HA 0.417 4.539 4.120 0.003 0.000 0.299 352 V C -0.110 175.972 176.094 -0.019 0.000 1.034 352 V CA -0.512 61.760 62.300 -0.046 0.000 0.863 352 V CB 1.665 33.437 31.823 -0.084 0.000 0.999 352 V HN 0.942 nan 8.190 nan 0.000 0.423 353 c N 3.792 122.387 118.600 -0.009 0.000 2.358 353 c HA 0.772 5.344 4.570 0.003 0.000 0.354 353 c C 0.282 174.281 174.090 -0.152 0.000 1.183 353 c CA -0.677 55.556 56.329 -0.160 0.000 2.150 353 c CB 1.119 43.439 42.510 -0.316 0.000 2.361 353 c HN 1.025 nan 8.230 nan 0.000 0.535 354 E N 0.557 120.541 120.200 -0.360 0.000 2.227 354 E HA 0.799 5.151 4.350 0.003 0.000 0.268 354 E C -1.644 174.538 176.600 -0.696 0.000 0.907 354 E CA -0.343 55.853 56.400 -0.339 0.000 0.786 354 E CB 1.361 30.951 29.700 -0.182 0.000 1.191 354 E HN 0.525 nan 8.360 nan 0.000 0.411 355 F N 0.000 119.897 119.950 -0.089 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.962 58.000 -0.062 0.000 1.383 355 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574