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 2ric_1_B DATA FIRST_RESID 204 DATA SEQUENCE VASLRQQVEA LQGQVQHLQA AFSQYKKVEL FPNGQSVGEK IFKTAGFVKP DATA SEQUENCE FTEAQLLcTQ AGGQLASPRS AAENAALQQL VVAKNEAAFL SMTDSKTEGK DATA SEQUENCE FTYPTGESLV YSNWAPGEPN DDGGSEDcVE IFTNGKWNDR AcGEKRLVVc DATA SEQUENCE EF 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 204 V HA 0.000 nan 4.120 nan 0.000 0.244 204 V C 0.000 176.093 176.094 -0.002 0.000 1.182 204 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 204 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 205 A N 0.517 123.336 122.820 -0.002 0.000 1.877 205 A HA -0.164 4.157 4.320 0.001 0.000 0.216 205 A C 2.245 179.827 177.584 -0.002 0.000 1.186 205 A CA 2.728 54.764 52.037 -0.002 0.000 0.620 205 A CB -0.559 18.440 19.000 -0.002 0.000 0.822 205 A HN 0.524 nan 8.150 nan 0.000 0.443 206 S N -0.043 115.656 115.700 -0.002 0.000 2.368 206 S HA -0.111 4.359 4.470 0.001 0.000 0.225 206 S C 1.854 176.453 174.600 -0.003 0.000 1.030 206 S CA 1.489 59.687 58.200 -0.003 0.000 0.999 206 S CB -0.502 62.697 63.200 -0.003 0.000 0.844 206 S HN 0.494 nan 8.310 nan 0.000 0.459 207 L N 1.000 122.221 121.223 -0.003 0.000 2.017 207 L HA -0.127 4.214 4.340 0.001 0.000 0.208 207 L C 2.750 179.618 176.870 -0.003 0.000 1.073 207 L CA 1.485 56.324 54.840 -0.003 0.000 0.745 207 L CB -0.481 41.577 42.059 -0.003 0.000 0.894 207 L HN 0.271 nan 8.230 nan 0.000 0.432 208 R N 0.083 120.582 120.500 -0.002 0.000 2.105 208 R HA -0.243 4.098 4.340 0.001 0.000 0.239 208 R C 2.301 178.601 176.300 -0.002 0.000 1.135 208 R CA 1.769 57.868 56.100 -0.002 0.000 0.967 208 R CB -0.143 30.157 30.300 -0.001 0.000 0.861 208 R HN 0.400 nan 8.270 nan 0.000 0.442 209 Q N -0.061 119.738 119.800 -0.002 0.000 2.123 209 Q HA -0.169 4.171 4.340 0.001 0.000 0.199 209 Q C 2.008 178.007 176.000 -0.002 0.000 0.966 209 Q CA 1.448 57.249 55.803 -0.002 0.000 0.845 209 Q CB 0.171 28.907 28.738 -0.003 0.000 0.907 209 Q HN 0.517 nan 8.270 nan 0.000 0.439 210 Q N -0.534 119.265 119.800 -0.003 0.000 2.050 210 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 210 Q C 2.201 178.200 176.000 -0.003 0.000 0.980 210 Q CA 1.724 57.525 55.803 -0.003 0.000 0.840 210 Q CB -0.029 28.706 28.738 -0.004 0.000 0.898 210 Q HN 0.250 nan 8.270 nan 0.000 0.424 211 V N 1.677 121.589 119.914 -0.002 0.000 2.332 211 V HA -0.284 3.837 4.120 0.001 0.000 0.248 211 V C 1.963 178.057 176.094 0.000 0.000 1.055 211 V CA 2.067 64.366 62.300 -0.001 0.000 1.038 211 V CB -0.600 31.222 31.823 -0.001 0.000 0.651 211 V HN 0.372 nan 8.190 nan 0.000 0.450 212 E N 0.152 120.352 120.200 0.000 0.000 2.110 212 E HA -0.179 4.172 4.350 0.001 0.000 0.193 212 E C 2.330 178.932 176.600 0.002 0.000 0.988 212 E CA 1.220 57.621 56.400 0.002 0.000 0.804 212 E CB -0.308 29.392 29.700 0.001 0.000 0.745 212 E HN 0.631 nan 8.360 nan 0.000 0.458 213 A N 1.265 124.085 122.820 0.000 0.000 1.898 213 A HA -0.143 4.177 4.320 0.001 0.000 0.216 213 A C 2.191 179.776 177.584 0.002 0.000 1.181 213 A CA 0.925 52.962 52.037 -0.000 0.000 0.620 213 A CB -0.605 18.393 19.000 -0.003 0.000 0.819 213 A HN 0.128 nan 8.150 nan 0.000 0.442 214 L N -0.641 120.583 121.223 0.002 0.000 2.042 214 L HA -0.292 4.048 4.340 0.001 0.000 0.210 214 L C 2.925 179.800 176.870 0.009 0.000 1.076 214 L CA 1.712 56.554 54.840 0.003 0.000 0.749 214 L CB -0.651 41.407 42.059 -0.001 0.000 0.893 214 L HN 0.518 nan 8.230 nan 0.000 0.432 215 Q N -0.423 119.383 119.800 0.009 0.000 2.096 215 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 215 Q C 2.295 178.308 176.000 0.022 0.000 0.982 215 Q CA 1.596 57.407 55.803 0.013 0.000 0.850 215 Q CB -0.510 28.235 28.738 0.010 0.000 0.901 215 Q HN 0.628 nan 8.270 nan 0.000 0.422 216 G N 0.646 109.458 108.800 0.021 0.000 2.418 216 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 216 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 216 G C 1.272 176.201 174.900 0.049 0.000 1.158 216 G CA 0.529 45.646 45.100 0.029 0.000 0.771 216 G HN 0.277 nan 8.290 nan 0.000 0.545 217 Q N -0.245 119.578 119.800 0.038 0.000 2.084 217 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 217 Q C 2.877 178.925 176.000 0.080 0.000 0.978 217 Q CA 1.335 57.172 55.803 0.056 0.000 0.844 217 Q CB -0.226 28.529 28.738 0.029 0.000 0.898 217 Q HN 0.392 nan 8.270 nan 0.000 0.426 218 V N 1.074 121.015 119.914 0.045 0.000 2.343 218 V HA -0.302 3.819 4.120 0.001 0.000 0.247 218 V C 2.331 178.451 176.094 0.043 0.000 1.051 218 V CA 2.106 64.425 62.300 0.031 0.000 1.036 218 V CB -0.657 31.174 31.823 0.013 0.000 0.654 218 V HN 0.425 nan 8.190 nan 0.000 0.451 219 Q N -0.216 119.618 119.800 0.057 0.000 2.084 219 Q HA -0.305 4.035 4.340 0.001 0.000 0.202 219 Q C 2.267 178.315 176.000 0.081 0.000 0.978 219 Q CA 2.381 58.220 55.803 0.060 0.000 0.844 219 Q CB -0.243 28.530 28.738 0.058 0.000 0.898 219 Q HN 0.852 nan 8.270 nan 0.000 0.426 220 H N 0.071 119.154 119.070 0.023 0.000 2.357 220 H HA -0.075 4.482 4.556 0.001 0.000 0.301 220 H C 1.852 177.207 175.328 0.044 0.000 1.082 220 H CA 1.894 57.961 56.048 0.031 0.000 1.342 220 H CB -0.232 29.542 29.762 0.021 0.000 1.389 220 H HN 0.255 nan 8.280 nan 0.000 0.511 221 L N 0.091 121.282 121.223 -0.053 0.000 2.017 221 L HA -0.229 4.112 4.340 0.001 0.000 0.208 221 L C 2.683 179.535 176.870 -0.030 0.000 1.073 221 L CA 1.752 56.539 54.840 -0.090 0.000 0.745 221 L CB -0.512 41.531 42.059 -0.027 0.000 0.894 221 L HN 0.454 nan 8.230 nan 0.000 0.432 222 Q N -0.386 119.422 119.800 0.013 0.000 2.096 222 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 222 Q C 2.409 178.457 176.000 0.080 0.000 0.982 222 Q CA 1.633 57.484 55.803 0.080 0.000 0.850 222 Q CB -0.307 28.465 28.738 0.057 0.000 0.901 222 Q HN 0.578 nan 8.270 nan 0.000 0.422 223 A N 1.265 124.091 122.820 0.010 0.000 1.873 223 A HA -0.099 4.222 4.320 0.001 0.000 0.215 223 A C 2.340 179.920 177.584 -0.007 0.000 1.186 223 A CA 1.601 53.637 52.037 -0.002 0.000 0.616 223 A CB -0.833 18.161 19.000 -0.009 0.000 0.823 223 A HN 0.392 nan 8.150 nan 0.000 0.442 224 A N -1.302 121.469 122.820 -0.081 0.000 1.902 224 A HA -0.039 4.281 4.320 0.001 0.000 0.217 224 A C 2.053 179.742 177.584 0.175 0.000 1.181 224 A CA 1.663 53.697 52.037 -0.005 0.000 0.623 224 A CB -0.717 18.162 19.000 -0.202 0.000 0.818 224 A HN 0.657 nan 8.150 nan 0.000 0.443 225 F N 0.889 120.829 119.950 -0.016 0.000 2.134 225 F HA -0.109 4.419 4.527 0.001 0.000 0.299 225 F C 2.676 178.513 175.800 0.062 0.000 1.097 225 F CA 1.496 59.512 58.000 0.027 0.000 1.264 225 F CB -0.586 38.401 39.000 -0.023 0.000 1.001 225 F HN 0.236 nan 8.300 nan 0.000 0.479 226 S N -0.377 115.298 115.700 -0.042 0.000 2.383 226 S HA -0.303 4.168 4.470 0.001 0.000 0.229 226 S C 2.180 176.691 174.600 -0.149 0.000 1.030 226 S CA 1.765 59.882 58.200 -0.139 0.000 1.002 226 S CB -0.578 62.602 63.200 -0.033 0.000 0.829 226 S HN 0.713 nan 8.310 nan 0.000 0.467 227 Q N -1.203 118.556 119.800 -0.069 0.000 2.049 227 Q HA -0.123 4.218 4.340 0.001 0.000 0.198 227 Q C 1.750 177.652 176.000 -0.163 0.000 0.971 227 Q CA 1.589 57.332 55.803 -0.100 0.000 0.833 227 Q CB -0.327 28.371 28.738 -0.067 0.000 0.896 227 Q HN 0.718 nan 8.270 nan 0.000 0.434 228 Y N 1.027 121.237 120.300 -0.150 0.000 2.333 228 Y HA -0.151 4.399 4.550 0.001 0.000 0.290 228 Y C 2.144 177.921 175.900 -0.204 0.000 1.144 228 Y CA 1.319 59.340 58.100 -0.133 0.000 1.228 228 Y CB 0.124 38.547 38.460 -0.062 0.000 0.985 228 Y HN 0.101 nan 8.280 nan 0.000 0.542 229 K N 0.155 120.398 120.400 -0.261 0.000 2.057 229 K HA -0.188 4.133 4.320 0.001 0.000 0.207 229 K C 1.960 178.473 176.600 -0.144 0.000 1.049 229 K CA 1.582 57.693 56.287 -0.293 0.000 0.931 229 K CB -0.150 32.081 32.500 -0.449 0.000 0.714 229 K HN 0.283 nan 8.250 nan 0.000 0.440 230 K N 0.586 120.902 120.400 -0.139 0.000 2.057 230 K HA -0.098 4.222 4.320 0.001 0.000 0.207 230 K C 2.112 178.682 176.600 -0.049 0.000 1.049 230 K CA 1.178 57.413 56.287 -0.087 0.000 0.931 230 K CB -0.141 32.295 32.500 -0.107 0.000 0.714 230 K HN -0.070 nan 8.250 nan 0.000 0.440 231 V N 1.729 121.584 119.914 -0.098 0.000 2.295 231 V HA -0.258 3.863 4.120 0.001 0.000 0.246 231 V C 2.409 178.520 176.094 0.029 0.000 1.049 231 V CA 2.179 64.440 62.300 -0.065 0.000 1.024 231 V CB -0.475 31.209 31.823 -0.231 0.000 0.648 231 V HN 0.387 nan 8.190 nan 0.000 0.447 232 E N 0.871 121.076 120.200 0.010 0.000 2.085 232 E HA -0.213 4.137 4.350 0.001 0.000 0.194 232 E C 1.931 178.550 176.600 0.032 0.000 0.994 232 E CA 1.714 58.132 56.400 0.030 0.000 0.801 232 E CB -0.542 29.171 29.700 0.021 0.000 0.743 232 E HN 0.581 nan 8.360 nan 0.000 0.453 233 L N -0.349 120.897 121.223 0.038 0.000 2.376 233 L HA 0.038 4.378 4.340 0.001 0.000 0.219 233 L C 0.774 177.702 176.870 0.098 0.000 1.133 233 L CA -0.117 54.756 54.840 0.054 0.000 0.816 233 L CB -0.303 41.784 42.059 0.047 0.000 0.933 233 L HN 0.118 nan 8.230 nan 0.000 0.449 234 F N 3.280 123.213 119.950 -0.029 0.000 2.424 234 F HA 0.299 4.827 4.527 0.002 0.000 0.356 234 F C -1.612 174.178 175.800 -0.018 0.000 1.110 234 F CA -2.479 55.506 58.000 -0.024 0.000 1.161 234 F CB 0.802 39.779 39.000 -0.037 0.000 1.115 234 F HN -0.173 nan 8.300 nan 0.000 0.507 235 P HA 0.161 nan 4.420 nan 0.000 0.291 235 P C -0.435 176.743 177.300 -0.203 0.000 1.388 235 P CA 0.214 62.975 63.100 -0.566 0.000 1.061 235 P CB 0.492 31.639 31.700 -0.922 0.000 1.534 236 N N 0.383 118.996 118.700 -0.144 0.000 2.270 236 N HA 0.148 4.889 4.740 0.001 0.000 0.198 236 N C 0.893 176.401 175.510 -0.002 0.000 1.117 236 N CA 0.359 53.366 53.050 -0.071 0.000 0.845 236 N CB 1.035 39.476 38.487 -0.077 0.000 0.980 236 N HN 0.191 nan 8.380 nan 0.000 0.486 237 G N -0.279 108.536 108.800 0.025 0.000 2.569 237 G HA2 0.587 4.548 3.960 0.001 0.000 0.300 237 G HA3 0.587 4.548 3.960 0.001 0.000 0.300 237 G C -1.082 173.876 174.900 0.096 0.000 1.269 237 G CA -0.217 44.929 45.100 0.077 0.000 0.959 237 G HN -0.152 nan 8.290 nan 0.000 0.478 238 Q N -0.116 119.767 119.800 0.139 0.000 2.268 238 Q HA 0.440 4.780 4.340 0.001 0.000 0.266 238 Q C -1.032 175.043 176.000 0.125 0.000 1.006 238 Q CA -0.575 55.314 55.803 0.143 0.000 0.824 238 Q CB 1.993 30.846 28.738 0.191 0.000 1.306 238 Q HN 0.575 nan 8.270 nan 0.000 0.424 239 S N 1.330 117.071 115.700 0.068 0.000 2.489 239 S HA 0.728 5.199 4.470 0.001 0.000 0.291 239 S C -0.989 173.625 174.600 0.023 0.000 1.151 239 S CA -0.496 57.717 58.200 0.020 0.000 1.082 239 S CB 1.046 64.247 63.200 0.002 0.000 1.019 239 S HN 0.399 nan 8.310 nan 0.000 0.492 240 V N 6.053 125.957 119.914 -0.016 0.000 2.577 240 V HA 0.657 4.778 4.120 0.001 0.000 0.294 240 V C 0.484 176.553 176.094 -0.042 0.000 1.052 240 V CA 0.781 63.079 62.300 -0.003 0.000 0.891 240 V CB 0.423 32.278 31.823 0.052 0.000 1.017 240 V HN 1.538 nan 8.190 nan 0.000 0.436 241 G N 6.352 115.136 108.800 -0.027 0.000 2.556 241 G HA2 -0.228 3.733 3.960 0.001 0.000 0.283 241 G HA3 -0.228 3.733 3.960 0.001 0.000 0.283 241 G C 0.344 175.221 174.900 -0.038 0.000 1.177 241 G CA 0.587 45.668 45.100 -0.033 0.000 0.978 241 G HN 0.861 nan 8.290 nan 0.000 0.554 242 E N 1.215 121.386 120.200 -0.048 0.000 2.463 242 E HA 0.130 4.481 4.350 0.001 0.000 0.193 242 E C 1.071 177.630 176.600 -0.068 0.000 1.041 242 E CA 0.274 56.649 56.400 -0.041 0.000 0.879 242 E CB 0.476 30.157 29.700 -0.031 0.000 0.997 242 E HN 0.527 nan 8.360 nan 0.000 0.478 243 K N 1.049 121.375 120.400 -0.123 0.000 2.118 243 K HA 0.466 4.787 4.320 0.001 0.000 0.254 243 K C -0.675 175.780 176.600 -0.241 0.000 0.961 243 K CA -0.415 55.740 56.287 -0.219 0.000 0.876 243 K CB 0.970 33.254 32.500 -0.360 0.000 1.077 243 K HN -0.149 nan 8.250 nan 0.000 0.440 244 I N 3.918 124.345 120.570 -0.238 0.000 2.478 244 I HA 0.285 4.456 4.170 0.001 0.000 0.287 244 I C -1.136 174.902 176.117 -0.133 0.000 1.042 244 I CA -0.840 60.388 61.300 -0.120 0.000 1.067 244 I CB 1.268 39.295 38.000 0.045 0.000 1.233 244 I HN 0.488 nan 8.210 nan 0.000 0.431 245 F N 5.193 125.190 119.950 0.079 0.000 2.399 245 F HA 0.571 5.098 4.527 0.001 0.000 0.334 245 F C 0.244 176.098 175.800 0.090 0.000 1.097 245 F CA -0.628 57.407 58.000 0.057 0.000 1.076 245 F CB 1.447 40.455 39.000 0.014 0.000 1.162 245 F HN 0.267 nan 8.300 nan 0.000 0.495 246 K N 1.254 121.843 120.400 0.315 0.000 2.553 246 K HA 0.363 4.683 4.320 0.001 0.000 0.250 246 K C -1.011 175.660 176.600 0.119 0.000 0.953 246 K CA -0.484 55.927 56.287 0.206 0.000 0.800 246 K CB 1.911 34.554 32.500 0.238 0.000 1.243 246 K HN 0.683 nan 8.250 nan 0.000 0.435 247 T N 1.713 116.282 114.554 0.025 0.000 2.907 247 T HA 0.471 4.821 4.350 0.001 0.000 0.284 247 T C 0.866 175.482 174.700 -0.141 0.000 1.004 247 T CA -0.012 62.048 62.100 -0.067 0.000 1.063 247 T CB 1.323 70.138 68.868 -0.088 0.000 0.992 247 T HN 0.647 nan 8.240 nan 0.000 0.483 248 A N 2.329 124.965 122.820 -0.307 0.000 2.169 248 A HA 0.455 4.776 4.320 0.001 0.000 0.212 248 A C 1.855 179.097 177.584 -0.571 0.000 1.153 248 A CA 0.879 52.596 52.037 -0.534 0.000 0.756 248 A CB -0.880 17.489 19.000 -1.052 0.000 0.813 248 A HN 1.850 nan 8.150 nan 0.000 0.471 249 G N -1.753 106.816 108.800 -0.385 0.000 2.179 249 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 249 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 249 G C 0.055 174.913 174.900 -0.069 0.000 0.977 249 G CA 0.669 45.661 45.100 -0.181 0.000 0.641 249 G HN 1.370 nan 8.290 nan 0.000 0.533 250 F N -1.110 118.846 119.950 0.011 0.000 2.650 250 F HA 0.852 5.379 4.527 0.001 0.000 0.320 250 F C -0.040 175.771 175.800 0.019 0.000 1.091 250 F CA -1.854 56.154 58.000 0.012 0.000 0.962 250 F CB 1.001 40.010 39.000 0.014 0.000 1.363 250 F HN 0.594 nan 8.300 nan 0.000 0.482 251 V N -0.274 119.862 119.914 0.369 0.000 2.713 251 V HA 0.871 4.992 4.120 0.001 0.000 0.307 251 V C -0.778 175.495 176.094 0.299 0.000 1.052 251 V CA -0.711 61.738 62.300 0.250 0.000 0.967 251 V CB 1.551 33.449 31.823 0.124 0.000 1.019 251 V HN 0.875 nan 8.190 nan 0.000 0.459 252 K N 2.540 123.102 120.400 0.269 0.000 2.575 252 K HA 0.587 4.908 4.320 0.001 0.000 0.279 252 K C -3.105 173.676 176.600 0.301 0.000 0.969 252 K CA -1.757 54.675 56.287 0.241 0.000 0.868 252 K CB 2.418 35.068 32.500 0.250 0.000 1.457 252 K HN 0.437 nan 8.250 nan 0.000 0.426 253 P HA 0.168 nan 4.420 nan 0.000 0.274 253 P C 0.611 178.012 177.300 0.167 0.000 1.246 253 P CA -0.388 62.888 63.100 0.293 0.000 0.795 253 P CB 0.352 32.151 31.700 0.166 0.000 1.006 254 F N 1.444 121.239 119.950 -0.258 0.000 2.065 254 F HA -0.292 4.236 4.527 0.001 0.000 0.298 254 F C 2.048 177.691 175.800 -0.261 0.000 1.112 254 F CA 2.438 60.050 58.000 -0.646 0.000 1.212 254 F CB -1.206 37.245 39.000 -0.916 0.000 0.975 254 F HN 0.209 nan 8.300 nan 0.000 0.476 255 T N 0.125 114.618 114.554 -0.101 0.000 2.699 255 T HA -0.237 4.114 4.350 0.001 0.000 0.268 255 T C 1.749 176.340 174.700 -0.182 0.000 1.036 255 T CA 1.938 63.953 62.100 -0.143 0.000 1.147 255 T CB -0.396 68.482 68.868 0.017 0.000 0.862 255 T HN 0.438 nan 8.240 nan 0.000 0.446 256 E N 0.791 120.936 120.200 -0.092 0.000 2.072 256 E HA -0.011 4.340 4.350 0.001 0.000 0.191 256 E C 2.602 179.166 176.600 -0.061 0.000 0.985 256 E CA 0.868 57.242 56.400 -0.044 0.000 0.801 256 E CB -0.205 29.506 29.700 0.018 0.000 0.750 256 E HN 0.480 nan 8.360 nan 0.000 0.452 257 A N 1.390 124.153 122.820 -0.095 0.000 1.902 257 A HA -0.282 4.039 4.320 0.001 0.000 0.217 257 A C 2.144 179.602 177.584 -0.210 0.000 1.181 257 A CA 1.705 53.692 52.037 -0.084 0.000 0.623 257 A CB -0.567 18.410 19.000 -0.039 0.000 0.818 257 A HN 0.231 nan 8.150 nan 0.000 0.443 258 Q N -0.988 118.544 119.800 -0.447 0.000 2.084 258 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 258 Q C 1.983 177.850 176.000 -0.221 0.000 0.978 258 Q CA 1.742 57.275 55.803 -0.449 0.000 0.844 258 Q CB -0.230 28.069 28.738 -0.732 0.000 0.898 258 Q HN 0.520 nan 8.270 nan 0.000 0.426 259 L N 0.530 121.653 121.223 -0.166 0.000 2.056 259 L HA -0.137 4.204 4.340 0.001 0.000 0.207 259 L C 2.080 178.930 176.870 -0.034 0.000 1.078 259 L CA 1.456 56.248 54.840 -0.079 0.000 0.749 259 L CB -0.472 41.555 42.059 -0.054 0.000 0.901 259 L HN 0.311 nan 8.230 nan 0.000 0.433 260 L N -1.571 119.643 121.223 -0.015 0.000 2.012 260 L HA -0.333 4.008 4.340 0.001 0.000 0.210 260 L C 2.588 179.481 176.870 0.038 0.000 1.073 260 L CA 1.726 56.591 54.840 0.042 0.000 0.748 260 L CB -0.661 41.455 42.059 0.095 0.000 0.891 260 L HN 0.411 nan 8.230 nan 0.000 0.431 261 c N -0.791 117.799 118.600 -0.017 0.000 2.453 261 c HA -0.156 4.415 4.570 0.001 0.000 0.277 261 c C 3.070 177.142 174.090 -0.031 0.000 1.262 261 c CA 1.385 57.685 56.329 -0.047 0.000 1.718 261 c CB -1.141 41.283 42.510 -0.143 0.000 2.031 261 c HN 0.680 nan 8.230 nan 0.000 0.480 262 T N -0.404 114.124 114.554 -0.044 0.000 2.746 262 T HA -0.233 4.118 4.350 0.001 0.000 0.267 262 T C 1.587 176.299 174.700 0.020 0.000 1.039 262 T CA 1.483 63.570 62.100 -0.022 0.000 1.142 262 T CB -0.545 68.302 68.868 -0.035 0.000 0.866 262 T HN 0.658 nan 8.240 nan 0.000 0.444 263 Q N 0.945 120.760 119.800 0.026 0.000 2.291 263 Q HA 0.200 4.541 4.340 0.001 0.000 0.205 263 Q C 2.409 178.453 176.000 0.073 0.000 0.970 263 Q CA 1.068 56.896 55.803 0.041 0.000 0.876 263 Q CB -0.271 28.487 28.738 0.034 0.000 0.935 263 Q HN 0.753 nan 8.270 nan 0.000 0.455 264 A N 0.003 122.893 122.820 0.117 0.000 2.251 264 A HA 0.320 4.641 4.320 0.001 0.000 0.209 264 A C 1.403 179.149 177.584 0.270 0.000 1.187 264 A CA 0.710 52.862 52.037 0.192 0.000 0.823 264 A CB -0.129 19.050 19.000 0.298 0.000 0.846 264 A HN 0.424 nan 8.150 nan 0.000 0.486 265 G N -2.535 106.378 108.800 0.189 0.000 2.141 265 G HA2 0.035 3.996 3.960 0.001 0.000 0.242 265 G HA3 0.035 3.996 3.960 0.001 0.000 0.242 265 G C 0.669 175.692 174.900 0.205 0.000 0.982 265 G CA 0.387 45.596 45.100 0.180 0.000 0.662 265 G HN 1.449 nan 8.290 nan 0.000 0.527 266 G N -0.977 107.874 108.800 0.085 0.000 3.247 266 G HA2 0.903 4.864 3.960 0.001 0.000 0.199 266 G HA3 0.903 4.864 3.960 0.001 0.000 0.199 266 G C -0.433 174.327 174.900 -0.234 0.000 1.172 266 G CA 0.523 45.473 45.100 -0.251 0.000 0.844 266 G HN 1.327 nan 8.290 nan 0.000 0.619 267 Q N -1.476 118.123 119.800 -0.335 0.000 2.630 267 Q HA 0.568 4.909 4.340 0.001 0.000 0.295 267 Q C -1.327 174.558 176.000 -0.192 0.000 0.944 267 Q CA -0.935 54.753 55.803 -0.192 0.000 0.766 267 Q CB 1.331 30.006 28.738 -0.105 0.000 1.471 267 Q HN 0.412 nan 8.270 nan 0.000 0.416 268 L N 1.581 122.736 121.223 -0.114 0.000 2.483 268 L HA 0.325 4.666 4.340 0.001 0.000 0.276 268 L C 0.466 177.337 176.870 0.003 0.000 1.213 268 L CA 0.063 54.863 54.840 -0.067 0.000 0.843 268 L CB 0.488 42.518 42.059 -0.049 0.000 1.107 268 L HN 0.887 nan 8.230 nan 0.000 0.487 269 A N 2.586 125.432 122.820 0.044 0.000 2.591 269 A HA 0.107 4.427 4.320 0.001 0.000 0.244 269 A C 0.340 178.004 177.584 0.133 0.000 1.031 269 A CA 0.326 52.462 52.037 0.164 0.000 0.767 269 A CB -0.183 18.789 19.000 -0.047 0.000 0.942 269 A HN 0.647 nan 8.150 nan 0.000 0.514 270 S N 5.235 121.086 115.700 0.252 0.000 2.112 270 S HA 0.336 4.807 4.470 0.001 0.000 0.151 270 S C -2.739 172.026 174.600 0.274 0.000 1.723 270 S CA -0.812 57.515 58.200 0.212 0.000 1.263 270 S CB 0.723 64.018 63.200 0.158 0.000 1.194 270 S HN 0.720 nan 8.310 nan 0.000 0.419 271 P HA 0.135 nan 4.420 nan 0.000 0.262 271 P C -0.188 177.322 177.300 0.350 0.000 1.199 271 P CA -0.050 63.255 63.100 0.342 0.000 0.763 271 P CB 0.595 32.484 31.700 0.315 0.000 0.790 272 R N 1.338 121.932 120.500 0.157 0.000 2.432 272 R HA 0.210 4.551 4.340 0.001 0.000 0.260 272 R C 0.569 176.816 176.300 -0.088 0.000 0.935 272 R CA -0.012 56.168 56.100 0.135 0.000 1.080 272 R CB 0.343 30.663 30.300 0.032 0.000 1.155 272 R HN 0.631 nan 8.270 nan 0.000 0.531 273 S N -2.378 113.039 115.700 -0.471 0.000 2.615 273 S HA 0.483 4.954 4.470 0.001 0.000 0.269 273 S C 0.495 174.465 174.600 -1.051 0.000 1.161 273 S CA -0.465 57.298 58.200 -0.728 0.000 0.817 273 S CB 1.422 64.464 63.200 -0.264 0.000 1.131 273 S HN -0.043 nan 8.310 nan 0.000 0.467 274 A N 1.070 123.449 122.820 -0.735 0.000 1.933 274 A HA 0.265 4.586 4.320 0.001 0.000 0.218 274 A C 2.303 179.787 177.584 -0.168 0.000 1.175 274 A CA 2.141 53.977 52.037 -0.335 0.000 0.628 274 A CB -1.622 17.345 19.000 -0.056 0.000 0.814 274 A HN 1.609 nan 8.150 nan 0.000 0.444 275 A N -0.186 122.555 122.820 -0.133 0.000 1.877 275 A HA -0.181 4.140 4.320 0.001 0.000 0.216 275 A C 1.947 179.531 177.584 0.000 0.000 1.186 275 A CA 1.629 53.638 52.037 -0.046 0.000 0.620 275 A CB -0.537 18.442 19.000 -0.035 0.000 0.822 275 A HN 0.628 nan 8.150 nan 0.000 0.443 276 E N -0.673 119.523 120.200 -0.006 0.000 2.106 276 E HA -0.207 4.143 4.350 0.001 0.000 0.192 276 E C 1.943 178.633 176.600 0.150 0.000 0.984 276 E CA 1.186 57.688 56.400 0.170 0.000 0.806 276 E CB -0.232 29.577 29.700 0.182 0.000 0.750 276 E HN 0.668 nan 8.360 nan 0.000 0.458 277 N N 0.667 119.381 118.700 0.023 0.000 2.166 277 N HA -0.137 4.604 4.740 0.001 0.000 0.186 277 N C 1.617 177.148 175.510 0.034 0.000 1.019 277 N CA 1.374 54.469 53.050 0.075 0.000 0.856 277 N CB -0.037 38.566 38.487 0.194 0.000 0.993 277 N HN 0.133 nan 8.380 nan 0.000 0.426 278 A N 0.032 122.869 122.820 0.029 0.000 1.930 278 A HA 0.136 4.457 4.320 0.001 0.000 0.217 278 A C 2.272 179.870 177.584 0.023 0.000 1.175 278 A CA 1.575 53.629 52.037 0.028 0.000 0.627 278 A CB -0.998 18.018 19.000 0.026 0.000 0.815 278 A HN 0.396 nan 8.150 nan 0.000 0.443 279 A N -0.334 122.518 122.820 0.054 0.000 1.898 279 A HA -0.016 4.305 4.320 0.001 0.000 0.216 279 A C 2.111 179.693 177.584 -0.003 0.000 1.181 279 A CA 1.697 53.792 52.037 0.096 0.000 0.620 279 A CB -0.607 18.540 19.000 0.246 0.000 0.819 279 A HN 0.682 nan 8.150 nan 0.000 0.442 280 L N 0.020 121.112 121.223 -0.219 0.000 2.046 280 L HA -0.194 4.147 4.340 0.001 0.000 0.208 280 L C 2.498 179.235 176.870 -0.222 0.000 1.077 280 L CA 2.677 57.212 54.840 -0.508 0.000 0.747 280 L CB -0.841 40.730 42.059 -0.814 0.000 0.896 280 L HN 0.621 nan 8.230 nan 0.000 0.432 281 Q N -0.971 118.763 119.800 -0.110 0.000 2.181 281 Q HA -0.279 4.062 4.340 0.001 0.000 0.205 281 Q C 2.123 178.107 176.000 -0.027 0.000 0.980 281 Q CA 1.947 57.725 55.803 -0.041 0.000 0.862 281 Q CB -0.131 28.613 28.738 0.011 0.000 0.905 281 Q HN 0.698 nan 8.270 nan 0.000 0.429 282 Q N -0.012 119.777 119.800 -0.019 0.000 2.096 282 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 282 Q C 2.212 178.207 176.000 -0.009 0.000 0.982 282 Q CA 1.503 57.307 55.803 0.001 0.000 0.850 282 Q CB -0.058 28.693 28.738 0.022 0.000 0.901 282 Q HN 0.456 nan 8.270 nan 0.000 0.422 283 L N -0.343 120.863 121.223 -0.030 0.000 2.072 283 L HA -0.143 4.197 4.340 0.001 0.000 0.205 283 L C 2.353 179.196 176.870 -0.045 0.000 1.079 283 L CA 0.585 55.404 54.840 -0.035 0.000 0.752 283 L CB -0.418 41.614 42.059 -0.046 0.000 0.906 283 L HN 0.082 nan 8.230 nan 0.000 0.436 284 V N -0.525 119.355 119.914 -0.057 0.000 2.343 284 V HA -0.250 3.871 4.120 0.001 0.000 0.247 284 V C 2.432 178.516 176.094 -0.017 0.000 1.051 284 V CA 1.515 63.789 62.300 -0.045 0.000 1.036 284 V CB -0.268 31.527 31.823 -0.046 0.000 0.654 284 V HN 0.197 nan 8.190 nan 0.000 0.451 285 V N 0.185 120.095 119.914 -0.007 0.000 2.358 285 V HA -0.225 3.896 4.120 0.001 0.000 0.246 285 V C 2.703 178.796 176.094 -0.000 0.000 1.047 285 V CA 1.897 64.200 62.300 0.004 0.000 1.035 285 V CB -1.082 30.747 31.823 0.010 0.000 0.658 285 V HN 0.557 nan 8.190 nan 0.000 0.452 286 A N -0.396 122.421 122.820 -0.005 0.000 1.908 286 A HA -0.201 4.120 4.320 0.001 0.000 0.218 286 A C 2.198 179.774 177.584 -0.014 0.000 1.181 286 A CA 1.665 53.697 52.037 -0.007 0.000 0.627 286 A CB -0.324 18.669 19.000 -0.012 0.000 0.818 286 A HN 0.419 nan 8.150 nan 0.000 0.445 287 K N -1.194 119.194 120.400 -0.021 0.000 2.400 287 K HA -0.005 4.316 4.320 0.001 0.000 0.194 287 K C 0.419 177.013 176.600 -0.010 0.000 1.033 287 K CA 0.544 56.818 56.287 -0.021 0.000 1.021 287 K CB -0.318 32.162 32.500 -0.033 0.000 0.808 287 K HN 0.536 nan 8.250 nan 0.000 0.505 288 N N 2.108 120.804 118.700 -0.006 0.000 2.727 288 N HA -0.170 4.571 4.740 0.001 0.000 0.249 288 N C -1.424 174.087 175.510 0.003 0.000 1.048 288 N CA 0.644 53.695 53.050 0.002 0.000 0.714 288 N CB -0.568 37.920 38.487 0.002 0.000 0.959 288 N HN 0.122 nan 8.380 nan 0.000 0.544 289 E N -0.611 119.588 120.200 -0.003 0.000 2.278 289 E HA 0.520 4.871 4.350 0.001 0.000 0.272 289 E C -0.399 176.190 176.600 -0.018 0.000 0.890 289 E CA -0.416 55.980 56.400 -0.007 0.000 0.770 289 E CB 1.427 31.118 29.700 -0.015 0.000 1.212 289 E HN 0.376 nan 8.360 nan 0.000 0.415 290 A N 2.040 124.858 122.820 -0.003 0.000 2.483 290 A HA 0.561 4.882 4.320 0.001 0.000 0.238 290 A C 0.037 177.539 177.584 -0.138 0.000 1.070 290 A CA 0.356 52.375 52.037 -0.030 0.000 0.770 290 A CB 0.356 19.383 19.000 0.045 0.000 1.008 290 A HN 0.586 nan 8.150 nan 0.000 0.497 291 A N 1.167 123.880 122.820 -0.179 0.000 2.384 291 A HA 0.777 5.097 4.320 0.001 0.000 0.312 291 A C -0.717 176.736 177.584 -0.218 0.000 1.113 291 A CA -0.559 51.364 52.037 -0.190 0.000 0.779 291 A CB 0.548 19.468 19.000 -0.133 0.000 1.307 291 A HN 0.650 nan 8.150 nan 0.000 0.436 292 F N 0.500 120.406 119.950 -0.072 0.000 2.389 292 F HA 0.502 5.032 4.527 0.003 0.000 0.337 292 F C 0.580 176.320 175.800 -0.100 0.000 1.112 292 F CA -0.140 57.836 58.000 -0.041 0.000 1.192 292 F CB 0.857 39.918 39.000 0.103 0.000 1.185 292 F HN 0.354 nan 8.300 nan 0.000 0.552 293 L N 1.158 122.455 121.223 0.122 0.000 2.397 293 L HA 0.338 4.679 4.340 0.001 0.000 0.266 293 L C 1.233 178.178 176.870 0.124 0.000 1.040 293 L CA -0.439 54.365 54.840 -0.060 0.000 0.800 293 L CB 1.442 43.266 42.059 -0.392 0.000 1.324 293 L HN 0.690 nan 8.230 nan 0.000 0.469 294 S N -0.700 115.062 115.700 0.104 0.000 2.470 294 S HA 0.069 4.540 4.470 0.001 0.000 0.225 294 S C 0.625 175.368 174.600 0.238 0.000 1.006 294 S CA -0.048 58.279 58.200 0.211 0.000 0.934 294 S CB -0.116 63.178 63.200 0.157 0.000 0.778 294 S HN 0.418 nan 8.310 nan 0.000 0.517 295 M N 2.994 122.664 119.600 0.118 0.000 2.238 295 M HA 0.456 4.937 4.480 0.001 0.000 0.347 295 M C 0.365 176.748 176.300 0.138 0.000 1.173 295 M CA 0.347 55.706 55.300 0.099 0.000 1.147 295 M CB 1.025 33.633 32.600 0.013 0.000 1.547 295 M HN 0.406 nan 8.290 nan 0.000 0.455 296 T N -2.400 112.213 114.554 0.099 0.000 2.816 296 T HA 0.613 4.964 4.350 0.001 0.000 0.299 296 T C -0.993 173.494 174.700 -0.355 0.000 1.230 296 T CA -0.938 61.119 62.100 -0.072 0.000 1.007 296 T CB 1.634 70.324 68.868 -0.296 0.000 1.289 296 T HN 0.758 nan 8.240 nan 0.000 0.508 297 D N 0.096 120.053 120.400 -0.737 0.000 2.788 297 D HA 0.247 4.888 4.640 0.001 0.000 0.289 297 D C 0.842 176.893 176.300 -0.416 0.000 1.340 297 D CA -0.490 53.058 54.000 -0.752 0.000 0.831 297 D CB 0.112 40.126 40.800 -1.310 0.000 1.103 297 D HN 0.348 nan 8.370 nan 0.000 0.476 298 S N 0.489 116.013 115.700 -0.294 0.000 2.383 298 S HA -0.147 4.324 4.470 0.001 0.000 0.227 298 S C 1.676 176.191 174.600 -0.142 0.000 1.026 298 S CA 0.910 58.994 58.200 -0.195 0.000 0.981 298 S CB 0.190 63.294 63.200 -0.160 0.000 0.818 298 S HN 0.419 nan 8.310 nan 0.000 0.472 299 K N 0.727 121.049 120.400 -0.130 0.000 1.973 299 K HA -0.029 4.292 4.320 0.001 0.000 0.210 299 K C -0.193 176.350 176.600 -0.095 0.000 1.045 299 K CA 1.123 57.356 56.287 -0.090 0.000 0.937 299 K CB -0.012 32.447 32.500 -0.068 0.000 0.721 299 K HN 0.176 nan 8.250 nan 0.000 0.438 300 T N 1.728 116.211 114.554 -0.118 0.000 2.864 300 T HA 0.103 4.454 4.350 0.001 0.000 0.310 300 T C -1.354 173.254 174.700 -0.154 0.000 1.040 300 T CA -0.601 61.435 62.100 -0.107 0.000 0.977 300 T CB 1.503 70.325 68.868 -0.077 0.000 0.976 300 T HN 0.169 nan 8.240 nan 0.000 0.459 301 E N 2.049 122.165 120.200 -0.141 0.000 2.608 301 E HA 0.283 4.634 4.350 0.001 0.000 0.259 301 E C 1.398 177.912 176.600 -0.143 0.000 0.951 301 E CA 1.658 57.962 56.400 -0.160 0.000 0.945 301 E CB -0.306 29.331 29.700 -0.106 0.000 0.916 301 E HN 0.893 nan 8.360 nan 0.000 0.477 302 G N 4.356 113.048 108.800 -0.179 0.000 2.217 302 G HA2 -0.277 3.683 3.960 0.001 0.000 0.246 302 G HA3 -0.277 3.683 3.960 0.001 0.000 0.246 302 G C -0.100 174.776 174.900 -0.041 0.000 0.990 302 G CA 0.343 45.395 45.100 -0.078 0.000 0.627 302 G HN 0.495 nan 8.290 nan 0.000 0.522 303 K N 0.563 120.880 120.400 -0.139 0.000 2.464 303 K HA 0.540 4.860 4.320 0.001 0.000 0.252 303 K C -0.854 175.664 176.600 -0.137 0.000 1.000 303 K CA -0.644 55.613 56.287 -0.050 0.000 0.951 303 K CB 0.821 33.297 32.500 -0.041 0.000 1.183 303 K HN 0.083 nan 8.250 nan 0.000 0.445 304 F N 1.660 121.626 119.950 0.026 0.000 2.412 304 F HA 0.169 4.697 4.527 0.002 0.000 0.348 304 F C 1.326 177.086 175.800 -0.067 0.000 1.102 304 F CA 0.132 58.142 58.000 0.017 0.000 1.196 304 F CB 1.217 40.301 39.000 0.140 0.000 1.144 304 F HN 0.412 nan 8.300 nan 0.000 0.541 305 T N -0.349 114.214 114.554 0.015 0.000 2.883 305 T HA 0.576 4.927 4.350 0.001 0.000 0.296 305 T C -0.921 173.717 174.700 -0.102 0.000 1.117 305 T CA -0.906 61.145 62.100 -0.082 0.000 1.006 305 T CB 1.041 69.905 68.868 -0.006 0.000 1.191 305 T HN 0.244 nan 8.240 nan 0.000 0.508 306 Y N 0.944 121.311 120.300 0.112 0.000 2.295 306 Y HA 0.351 4.902 4.550 0.000 0.000 0.331 306 Y C -1.318 174.626 175.900 0.073 0.000 1.311 306 Y CA -1.891 56.265 58.100 0.093 0.000 1.430 306 Y CB -0.079 38.429 38.460 0.081 0.000 1.339 306 Y HN 0.442 nan 8.280 nan 0.000 0.552 307 P HA -0.184 nan 4.420 nan 0.000 0.218 307 P C 1.289 178.659 177.300 0.116 0.000 1.146 307 P CA 2.408 65.594 63.100 0.144 0.000 0.813 307 P CB -0.071 31.694 31.700 0.108 0.000 0.778 308 T N -5.652 108.985 114.554 0.139 0.000 3.023 308 T HA 0.162 4.513 4.350 0.001 0.000 0.266 308 T C 1.648 176.408 174.700 0.100 0.000 1.093 308 T CA 1.046 63.208 62.100 0.102 0.000 1.129 308 T CB -0.745 68.179 68.868 0.093 0.000 0.899 308 T HN 0.236 nan 8.240 nan 0.000 0.491 309 G N 1.053 109.927 108.800 0.123 0.000 2.201 309 G HA2 -0.216 3.745 3.960 0.001 0.000 0.212 309 G HA3 -0.216 3.745 3.960 0.001 0.000 0.212 309 G C -0.149 174.815 174.900 0.107 0.000 0.994 309 G CA 0.098 45.251 45.100 0.088 0.000 0.644 309 G HN 0.910 nan 8.290 nan 0.000 0.508 310 E N 1.390 121.697 120.200 0.179 0.000 2.383 310 E HA 0.537 4.888 4.350 0.001 0.000 0.264 310 E C 0.410 177.132 176.600 0.204 0.000 1.050 310 E CA 0.026 56.557 56.400 0.217 0.000 0.896 310 E CB 0.459 30.332 29.700 0.288 0.000 0.982 310 E HN 0.171 nan 8.360 nan 0.000 0.424 311 S N 3.025 118.814 115.700 0.149 0.000 2.593 311 S HA 0.178 4.649 4.470 0.001 0.000 0.269 311 S C 0.270 174.932 174.600 0.103 0.000 1.334 311 S CA -0.690 57.560 58.200 0.083 0.000 1.015 311 S CB 0.425 63.680 63.200 0.092 0.000 0.912 311 S HN 0.421 nan 8.310 nan 0.000 0.541 312 L N 2.169 123.376 121.223 -0.027 0.000 2.514 312 L HA 0.051 4.392 4.340 0.001 0.000 0.280 312 L C 1.279 178.297 176.870 0.247 0.000 1.223 312 L CA -0.248 54.602 54.840 0.018 0.000 0.864 312 L CB 0.031 42.114 42.059 0.041 0.000 1.118 312 L HN 0.646 nan 8.230 nan 0.000 0.494 313 V N 0.438 120.600 119.914 0.414 0.000 3.578 313 V HA 0.260 4.380 4.120 0.001 0.000 0.290 313 V C -0.257 176.019 176.094 0.302 0.000 1.376 313 V CA -0.108 62.373 62.300 0.302 0.000 1.083 313 V CB -0.437 31.548 31.823 0.270 0.000 0.911 313 V HN 0.722 nan 8.190 nan 0.000 0.433 314 Y N 0.525 120.919 120.300 0.156 0.000 2.565 314 Y HA 0.653 5.203 4.550 0.001 0.000 0.330 314 Y C -0.981 174.850 175.900 -0.115 0.000 1.150 314 Y CA -0.048 58.068 58.100 0.027 0.000 1.055 314 Y CB 1.663 40.159 38.460 0.061 0.000 1.337 314 Y HN 0.270 nan 8.280 nan 0.000 0.457 315 S N 3.216 118.087 115.700 -1.382 0.000 2.547 315 S HA 0.458 4.929 4.470 0.001 0.000 0.270 315 S C -1.778 171.564 174.600 -2.097 0.000 1.150 315 S CA -0.909 56.196 58.200 -1.825 0.000 0.850 315 S CB 1.783 64.391 63.200 -0.986 0.000 1.118 315 S HN 0.712 nan 8.310 nan 0.000 0.461 316 N N 0.616 117.778 118.700 -2.564 0.000 2.646 316 N HA 0.328 5.069 4.740 0.001 0.000 0.303 316 N C -1.602 173.330 175.510 -0.962 0.000 1.921 316 N CA -0.558 51.603 53.050 -1.482 0.000 0.872 316 N CB 0.086 37.864 38.487 -1.182 0.000 1.327 316 N HN 0.719 nan 8.380 nan 0.000 0.492 317 W N 1.609 122.576 121.300 -0.556 0.000 2.223 317 W HA 0.350 5.011 4.660 0.000 0.000 0.334 317 W C 1.105 177.556 176.519 -0.114 0.000 1.334 317 W CA -0.745 56.475 57.345 -0.208 0.000 1.246 317 W CB 0.491 29.851 29.460 -0.167 0.000 1.184 317 W HN 0.181 nan 8.180 nan 0.000 0.563 318 A N 5.152 128.142 122.820 0.284 0.000 2.366 318 A HA 0.365 4.686 4.320 0.001 0.000 0.249 318 A C -2.183 175.492 177.584 0.152 0.000 1.084 318 A CA -1.341 50.819 52.037 0.206 0.000 0.794 318 A CB -0.419 18.760 19.000 0.297 0.000 1.034 318 A HN 0.414 nan 8.150 nan 0.000 0.491 319 P HA 0.223 nan 4.420 nan 0.000 0.262 319 P C 1.006 178.329 177.300 0.038 0.000 1.182 319 P CA 2.029 65.158 63.100 0.048 0.000 0.761 319 P CB 0.518 32.237 31.700 0.031 0.000 0.795 320 G N 1.404 110.205 108.800 0.002 0.000 2.225 320 G HA2 -0.185 3.776 3.960 0.001 0.000 0.254 320 G HA3 -0.185 3.776 3.960 0.001 0.000 0.254 320 G C 0.066 174.931 174.900 -0.058 0.000 0.988 320 G CA -0.266 44.821 45.100 -0.022 0.000 0.625 320 G HN 0.521 nan 8.290 nan 0.000 0.527 321 E N 1.451 121.617 120.200 -0.056 0.000 2.222 321 E HA 0.504 4.855 4.350 0.001 0.000 0.272 321 E C -2.372 173.877 176.600 -0.585 0.000 0.982 321 E CA -1.887 54.415 56.400 -0.162 0.000 0.842 321 E CB 1.884 31.637 29.700 0.087 0.000 1.144 321 E HN 0.283 nan 8.360 nan 0.000 0.397 322 P HA 0.144 nan 4.420 nan 0.000 0.278 322 P C -0.059 177.071 177.300 -0.282 0.000 1.238 322 P CA -0.272 62.434 63.100 -0.657 0.000 0.794 322 P CB 0.740 31.896 31.700 -0.907 0.000 0.955 323 N N 0.453 119.079 118.700 -0.124 0.000 2.159 323 N HA -0.012 4.729 4.740 0.001 0.000 0.217 323 N C 0.059 175.555 175.510 -0.024 0.000 1.223 323 N CA -0.183 52.828 53.050 -0.065 0.000 0.896 323 N CB -0.769 37.697 38.487 -0.036 0.000 1.064 323 N HN 0.272 nan 8.380 nan 0.000 0.518 324 D N 0.995 121.396 120.400 0.002 0.000 2.704 324 D HA -0.254 4.386 4.640 0.001 0.000 0.232 324 D C -0.940 175.368 176.300 0.014 0.000 1.183 324 D CA 0.764 54.776 54.000 0.019 0.000 0.647 324 D CB -1.339 39.461 40.800 -0.000 0.000 1.013 324 D HN 0.527 nan 8.370 nan 0.000 0.415 325 D N -0.538 119.877 120.400 0.024 0.000 2.533 325 D HA 0.344 4.984 4.640 0.001 0.000 0.236 325 D C 1.709 178.022 176.300 0.022 0.000 1.137 325 D CA 1.884 55.898 54.000 0.023 0.000 0.867 325 D CB 0.141 40.963 40.800 0.036 0.000 1.170 325 D HN 0.510 nan 8.370 nan 0.000 0.474 326 G N 2.522 111.331 108.800 0.014 0.000 2.175 326 G HA2 -0.227 3.733 3.960 0.001 0.000 0.265 326 G HA3 -0.227 3.733 3.960 0.001 0.000 0.265 326 G C 1.072 175.976 174.900 0.006 0.000 0.979 326 G CA 0.543 45.650 45.100 0.012 0.000 0.663 326 G HN 1.662 nan 8.290 nan 0.000 0.533 327 G N -1.192 107.610 108.800 0.003 0.000 2.179 327 G HA2 0.091 4.052 3.960 0.001 0.000 0.257 327 G HA3 0.091 4.052 3.960 0.001 0.000 0.257 327 G C 0.661 175.557 174.900 -0.006 0.000 1.010 327 G CA 1.588 46.685 45.100 -0.005 0.000 0.736 327 G HN 2.437 nan 8.290 nan 0.000 0.513 328 S N -1.419 114.284 115.700 0.004 0.000 2.701 328 S HA 0.506 4.976 4.470 0.001 0.000 0.228 328 S C -0.422 174.188 174.600 0.018 0.000 0.948 328 S CA -0.365 57.837 58.200 0.004 0.000 1.129 328 S CB 0.605 63.810 63.200 0.008 0.000 1.352 328 S HN 0.413 nan 8.310 nan 0.000 0.446 329 E N 1.025 121.241 120.200 0.027 0.000 2.267 329 E HA 0.311 4.662 4.350 0.001 0.000 0.248 329 E C -0.996 175.646 176.600 0.070 0.000 0.899 329 E CA -0.463 55.976 56.400 0.064 0.000 0.764 329 E CB 1.206 30.963 29.700 0.094 0.000 1.227 329 E HN 0.180 nan 8.360 nan 0.000 0.421 330 D N 0.874 121.279 120.400 0.008 0.000 2.433 330 D HA 0.098 4.739 4.640 0.001 0.000 0.211 330 D C 0.090 176.373 176.300 -0.028 0.000 1.114 330 D CA 0.124 54.081 54.000 -0.072 0.000 0.837 330 D CB 0.411 41.101 40.800 -0.184 0.000 0.984 330 D HN 0.250 nan 8.370 nan 0.000 0.505 331 c N 0.008 118.617 118.600 0.014 0.000 2.423 331 c HA 0.736 5.307 4.570 0.001 0.000 0.378 331 c C 0.108 174.327 174.090 0.215 0.000 1.244 331 c CA -0.655 55.650 56.329 -0.040 0.000 1.978 331 c CB 2.040 44.392 42.510 -0.264 0.000 2.252 331 c HN -0.084 nan 8.230 nan 0.000 0.526 332 V N 1.445 121.467 119.914 0.179 0.000 2.709 332 V HA 0.500 4.621 4.120 0.001 0.000 0.308 332 V C -0.468 175.622 176.094 -0.007 0.000 1.062 332 V CA -0.448 61.882 62.300 0.050 0.000 0.901 332 V CB 1.683 33.382 31.823 -0.208 0.000 1.003 332 V HN 1.000 nan 8.190 nan 0.000 0.425 333 E N 4.445 124.530 120.200 -0.191 0.000 2.244 333 E HA 0.767 5.118 4.350 0.001 0.000 0.266 333 E C -1.149 175.123 176.600 -0.547 0.000 0.914 333 E CA -0.850 55.335 56.400 -0.358 0.000 0.794 333 E CB 3.208 32.667 29.700 -0.402 0.000 1.210 333 E HN 0.626 nan 8.360 nan 0.000 0.414 334 I N 2.653 122.936 120.570 -0.477 0.000 2.406 334 I HA 0.372 4.543 4.170 0.001 0.000 0.290 334 I C -1.298 174.677 176.117 -0.236 0.000 0.999 334 I CA -0.979 60.095 61.300 -0.378 0.000 1.124 334 I CB 0.565 38.397 38.000 -0.281 0.000 1.289 334 I HN 0.515 nan 8.210 nan 0.000 0.441 335 F N 3.697 123.659 119.950 0.021 0.000 2.375 335 F HA 0.244 4.773 4.527 0.002 0.000 0.313 335 F C 2.099 177.901 175.800 0.003 0.000 1.176 335 F CA -0.461 57.542 58.000 0.005 0.000 1.142 335 F CB 0.526 39.543 39.000 0.027 0.000 1.275 335 F HN 0.576 nan 8.300 nan 0.000 0.544 336 T N -2.434 112.252 114.554 0.220 0.000 2.977 336 T HA -0.190 4.161 4.350 0.001 0.000 0.271 336 T C 1.033 175.793 174.700 0.100 0.000 1.105 336 T CA 1.289 63.452 62.100 0.105 0.000 1.116 336 T CB -0.683 68.220 68.868 0.058 0.000 0.878 336 T HN 0.572 nan 8.240 nan 0.000 0.509 337 N N 1.198 119.984 118.700 0.143 0.000 2.322 337 N HA 0.232 4.973 4.740 0.001 0.000 0.194 337 N C 1.532 177.119 175.510 0.128 0.000 1.126 337 N CA 0.511 53.627 53.050 0.110 0.000 0.845 337 N CB -0.400 38.141 38.487 0.090 0.000 0.976 337 N HN 0.589 nan 8.380 nan 0.000 0.475 338 G N -0.288 108.604 108.800 0.153 0.000 2.205 338 G HA2 -0.294 3.666 3.960 0.001 0.000 0.261 338 G HA3 -0.294 3.666 3.960 0.001 0.000 0.261 338 G C -0.030 174.993 174.900 0.206 0.000 0.980 338 G CA 0.337 45.528 45.100 0.152 0.000 0.632 338 G HN 0.386 nan 8.290 nan 0.000 0.533 339 K N -0.281 120.259 120.400 0.234 0.000 2.154 339 K HA 0.437 4.758 4.320 0.001 0.000 0.264 339 K C -0.008 176.762 176.600 0.282 0.000 1.008 339 K CA -0.413 56.006 56.287 0.220 0.000 0.937 339 K CB 0.634 33.294 32.500 0.267 0.000 1.002 339 K HN 0.214 nan 8.250 nan 0.000 0.469 340 W N 0.584 121.782 121.300 -0.170 0.000 2.516 340 W HA 0.354 5.016 4.660 0.003 0.000 0.343 340 W C 0.336 176.797 176.519 -0.097 0.000 1.094 340 W CA -0.747 56.399 57.345 -0.332 0.000 1.250 340 W CB 0.168 29.247 29.460 -0.634 0.000 1.308 340 W HN 0.530 nan 8.180 nan 0.000 0.588 341 N N 1.451 120.177 118.700 0.043 0.000 2.369 341 N HA 0.137 4.878 4.740 0.001 0.000 0.287 341 N C -1.503 174.123 175.510 0.195 0.000 1.067 341 N CA -0.480 52.677 53.050 0.178 0.000 0.888 341 N CB 1.263 39.776 38.487 0.043 0.000 1.616 341 N HN 0.339 nan 8.380 nan 0.000 0.482 342 D N 1.588 122.149 120.400 0.269 0.000 2.345 342 D HA 0.372 5.013 4.640 0.001 0.000 0.247 342 D C -0.266 176.133 176.300 0.165 0.000 1.108 342 D CA 0.030 54.167 54.000 0.229 0.000 0.894 342 D CB 1.387 42.328 40.800 0.235 0.000 1.203 342 D HN 0.491 nan 8.370 nan 0.000 0.430 343 R N 0.199 120.804 120.500 0.176 0.000 2.739 343 R HA 0.629 4.970 4.340 0.001 0.000 0.271 343 R C -1.240 175.166 176.300 0.176 0.000 1.010 343 R CA -0.747 55.447 56.100 0.157 0.000 0.897 343 R CB 1.847 32.225 30.300 0.129 0.000 1.236 343 R HN 0.579 nan 8.270 nan 0.000 0.466 344 A N 1.407 124.314 122.820 0.145 0.000 2.546 344 A HA 0.077 4.398 4.320 0.001 0.000 0.243 344 A C 0.881 178.581 177.584 0.192 0.000 1.063 344 A CA -0.056 52.055 52.037 0.124 0.000 0.757 344 A CB -0.281 18.779 19.000 0.100 0.000 0.991 344 A HN 0.973 nan 8.150 nan 0.000 0.503 345 c N 2.313 120.964 118.600 0.084 0.000 2.432 345 c HA -0.007 4.564 4.570 0.001 0.000 0.282 345 c C 2.538 176.716 174.090 0.148 0.000 1.388 345 c CA 0.909 57.248 56.329 0.017 0.000 1.777 345 c CB -1.392 41.011 42.510 -0.178 0.000 1.882 345 c HN 0.996 nan 8.230 nan 0.000 0.520 346 G N 0.140 109.027 108.800 0.146 0.000 2.650 346 G HA2 -0.019 3.942 3.960 0.001 0.000 0.214 346 G HA3 -0.019 3.942 3.960 0.001 0.000 0.214 346 G C 0.609 175.628 174.900 0.199 0.000 1.136 346 G CA 0.226 45.413 45.100 0.146 0.000 0.789 346 G HN 0.466 nan 8.290 nan 0.000 0.536 347 E N 0.680 121.038 120.200 0.263 0.000 2.392 347 E HA 0.222 4.573 4.350 0.001 0.000 0.259 347 E C -0.133 176.648 176.600 0.301 0.000 1.108 347 E CA 0.140 56.675 56.400 0.225 0.000 0.916 347 E CB 0.883 30.683 29.700 0.166 0.000 0.989 347 E HN 0.205 nan 8.360 nan 0.000 0.432 348 K N 2.422 122.918 120.400 0.161 0.000 2.183 348 K HA 0.395 4.715 4.320 0.001 0.000 0.274 348 K C 0.158 176.751 176.600 -0.012 0.000 1.009 348 K CA -0.624 55.757 56.287 0.156 0.000 0.888 348 K CB 1.199 33.769 32.500 0.116 0.000 1.078 348 K HN 0.122 nan 8.250 nan 0.000 0.459 349 R N 1.539 122.002 120.500 -0.062 0.000 2.836 349 R HA 0.330 4.671 4.340 0.001 0.000 0.269 349 R C -0.907 175.361 176.300 -0.053 0.000 1.010 349 R CA -1.347 54.596 56.100 -0.261 0.000 0.930 349 R CB 0.901 30.650 30.300 -0.919 0.000 1.218 349 R HN 0.441 nan 8.270 nan 0.000 0.473 350 L N 1.423 122.599 121.223 -0.078 0.000 2.540 350 L HA 0.037 4.378 4.340 0.001 0.000 0.276 350 L C -0.530 176.325 176.870 -0.025 0.000 1.212 350 L CA 0.412 55.226 54.840 -0.043 0.000 0.893 350 L CB 0.506 42.523 42.059 -0.070 0.000 1.138 350 L HN 0.272 nan 8.230 nan 0.000 0.491 351 V N 6.528 126.406 119.914 -0.059 0.000 2.408 351 V HA 0.351 4.472 4.120 0.001 0.000 0.267 351 V C -0.106 175.921 176.094 -0.110 0.000 1.047 351 V CA -0.400 61.862 62.300 -0.064 0.000 0.937 351 V CB 1.060 32.808 31.823 -0.125 0.000 0.999 351 V HN 0.544 nan 8.190 nan 0.000 0.472 352 V N 4.747 124.628 119.914 -0.054 0.000 2.525 352 V HA 0.430 4.551 4.120 0.001 0.000 0.299 352 V C -0.149 175.939 176.094 -0.010 0.000 1.034 352 V CA -0.482 61.795 62.300 -0.037 0.000 0.863 352 V CB 1.763 33.545 31.823 -0.068 0.000 0.999 352 V HN 0.958 nan 8.190 nan 0.000 0.423 353 c N 3.571 122.171 118.600 0.000 0.000 2.401 353 c HA 0.817 5.388 4.570 0.001 0.000 0.356 353 c C 0.126 174.128 174.090 -0.146 0.000 1.192 353 c CA -0.722 55.519 56.329 -0.146 0.000 2.028 353 c CB 1.358 43.680 42.510 -0.314 0.000 2.344 353 c HN 1.018 nan 8.230 nan 0.000 0.525 354 E N 0.348 120.313 120.200 -0.393 0.000 2.238 354 E HA 0.793 5.144 4.350 0.001 0.000 0.267 354 E C -1.690 174.493 176.600 -0.694 0.000 0.887 354 E CA -0.349 55.833 56.400 -0.363 0.000 0.769 354 E CB 1.411 30.963 29.700 -0.247 0.000 1.187 354 E HN 0.508 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.882 119.950 -0.114 0.000 2.286 355 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 355 F CA 0.000 57.953 58.000 -0.079 0.000 1.383 355 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574