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 3ikp_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 1.274 124.093 122.820 -0.002 0.000 1.840 205 A HA -0.122 4.198 4.320 0.001 0.000 0.214 205 A C 2.393 179.976 177.584 -0.002 0.000 1.198 205 A CA 2.845 54.881 52.037 -0.002 0.000 0.608 205 A CB -0.814 18.185 19.000 -0.002 0.000 0.839 205 A HN 1.010 nan 8.150 nan 0.000 0.443 206 S N 0.272 115.970 115.700 -0.002 0.000 2.368 206 S HA -0.110 4.361 4.470 0.001 0.000 0.225 206 S C 1.900 176.498 174.600 -0.003 0.000 1.030 206 S CA 1.498 59.697 58.200 -0.003 0.000 0.999 206 S CB -0.863 62.335 63.200 -0.003 0.000 0.844 206 S HN 0.410 nan 8.310 nan 0.000 0.459 207 L N 1.317 122.538 121.223 -0.003 0.000 2.127 207 L HA -0.112 4.229 4.340 0.001 0.000 0.211 207 L C 3.080 179.949 176.870 -0.002 0.000 1.089 207 L CA 1.650 56.489 54.840 -0.003 0.000 0.757 207 L CB -0.582 41.475 42.059 -0.003 0.000 0.899 207 L HN 0.420 nan 8.230 nan 0.000 0.434 208 R N 0.311 120.809 120.500 -0.002 0.000 2.088 208 R HA -0.249 4.092 4.340 0.001 0.000 0.232 208 R C 2.331 178.631 176.300 -0.001 0.000 1.136 208 R CA 1.986 58.085 56.100 -0.001 0.000 0.926 208 R CB -0.195 30.104 30.300 -0.001 0.000 0.837 208 R HN 0.222 nan 8.270 nan 0.000 0.429 209 Q N 0.476 120.275 119.800 -0.002 0.000 2.077 209 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 209 Q C 2.217 178.216 176.000 -0.002 0.000 0.989 209 Q CA 2.397 58.198 55.803 -0.002 0.000 0.853 209 Q CB -0.127 28.609 28.738 -0.003 0.000 0.907 209 Q HN 0.517 nan 8.270 nan 0.000 0.418 210 Q N -0.692 119.106 119.800 -0.003 0.000 2.112 210 Q HA -0.163 4.178 4.340 0.001 0.000 0.206 210 Q C 2.086 178.084 176.000 -0.002 0.000 0.987 210 Q CA 1.671 57.472 55.803 -0.003 0.000 0.858 210 Q CB -0.185 28.550 28.738 -0.004 0.000 0.905 210 Q HN 0.257 nan 8.270 nan 0.000 0.420 211 V N 1.313 121.226 119.914 -0.002 0.000 2.358 211 V HA -0.224 3.897 4.120 0.001 0.000 0.246 211 V C 1.891 177.985 176.094 0.001 0.000 1.047 211 V CA 1.884 64.184 62.300 -0.001 0.000 1.035 211 V CB -0.486 31.337 31.823 -0.001 0.000 0.658 211 V HN 0.356 nan 8.190 nan 0.000 0.452 212 E N 0.517 120.717 120.200 0.001 0.000 2.150 212 E HA -0.149 4.202 4.350 0.001 0.000 0.193 212 E C 2.294 178.896 176.600 0.003 0.000 0.985 212 E CA 1.200 57.602 56.400 0.002 0.000 0.814 212 E CB -0.288 29.413 29.700 0.001 0.000 0.752 212 E HN 0.610 nan 8.360 nan 0.000 0.466 213 A N 1.294 124.114 122.820 0.001 0.000 1.898 213 A HA -0.109 4.211 4.320 0.001 0.000 0.216 213 A C 2.191 179.777 177.584 0.003 0.000 1.181 213 A CA 0.830 52.867 52.037 -0.000 0.000 0.620 213 A CB -0.540 18.457 19.000 -0.004 0.000 0.819 213 A HN 0.114 nan 8.150 nan 0.000 0.442 214 L N -0.602 120.623 121.223 0.003 0.000 2.083 214 L HA -0.263 4.077 4.340 0.001 0.000 0.209 214 L C 2.874 179.751 176.870 0.011 0.000 1.083 214 L CA 1.492 56.335 54.840 0.005 0.000 0.752 214 L CB -0.613 41.446 42.059 0.001 0.000 0.899 214 L HN 0.499 nan 8.230 nan 0.000 0.433 215 Q N -0.315 119.491 119.800 0.010 0.000 2.096 215 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 215 Q C 2.322 178.336 176.000 0.024 0.000 0.982 215 Q CA 1.538 57.350 55.803 0.014 0.000 0.850 215 Q CB -0.440 28.305 28.738 0.011 0.000 0.901 215 Q HN 0.622 nan 8.270 nan 0.000 0.422 216 G N 0.685 109.499 108.800 0.023 0.000 2.408 216 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 216 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 216 G C 1.261 176.194 174.900 0.055 0.000 1.150 216 G CA 0.383 45.503 45.100 0.033 0.000 0.776 216 G HN 0.277 nan 8.290 nan 0.000 0.542 217 Q N -0.196 119.630 119.800 0.043 0.000 2.119 217 Q HA -0.010 4.330 4.340 0.001 0.000 0.201 217 Q C 2.804 178.855 176.000 0.085 0.000 0.972 217 Q CA 1.050 56.890 55.803 0.062 0.000 0.847 217 Q CB -0.132 28.624 28.738 0.030 0.000 0.903 217 Q HN 0.393 nan 8.270 nan 0.000 0.433 218 V N 1.008 120.952 119.914 0.050 0.000 2.358 218 V HA -0.275 3.845 4.120 0.001 0.000 0.246 218 V C 2.293 178.414 176.094 0.045 0.000 1.047 218 V CA 1.971 64.292 62.300 0.034 0.000 1.035 218 V CB -0.539 31.293 31.823 0.016 0.000 0.658 218 V HN 0.391 nan 8.190 nan 0.000 0.452 219 Q N -0.320 119.514 119.800 0.056 0.000 2.124 219 Q HA -0.292 4.049 4.340 0.001 0.000 0.202 219 Q C 2.240 178.283 176.000 0.073 0.000 0.977 219 Q CA 2.254 58.090 55.803 0.056 0.000 0.850 219 Q CB -0.207 28.564 28.738 0.055 0.000 0.901 219 Q HN 0.854 nan 8.270 nan 0.000 0.429 220 H N 0.025 119.110 119.070 0.024 0.000 2.321 220 H HA -0.085 4.472 4.556 0.001 0.000 0.300 220 H C 1.801 177.157 175.328 0.046 0.000 1.087 220 H CA 1.924 57.990 56.048 0.031 0.000 1.319 220 H CB -0.223 29.552 29.762 0.021 0.000 1.379 220 H HN 0.253 nan 8.280 nan 0.000 0.501 221 L N 0.058 121.256 121.223 -0.042 0.000 2.046 221 L HA -0.217 4.123 4.340 0.001 0.000 0.208 221 L C 2.669 179.526 176.870 -0.023 0.000 1.077 221 L CA 1.658 56.454 54.840 -0.073 0.000 0.747 221 L CB -0.467 41.587 42.059 -0.010 0.000 0.896 221 L HN 0.452 nan 8.230 nan 0.000 0.432 222 Q N -0.433 119.374 119.800 0.011 0.000 2.084 222 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 222 Q C 2.430 178.471 176.000 0.068 0.000 0.978 222 Q CA 1.626 57.471 55.803 0.071 0.000 0.844 222 Q CB -0.281 28.488 28.738 0.051 0.000 0.898 222 Q HN 0.573 nan 8.270 nan 0.000 0.426 223 A N 1.106 123.925 122.820 -0.001 0.000 1.898 223 A HA -0.075 4.245 4.320 0.001 0.000 0.216 223 A C 2.307 179.881 177.584 -0.018 0.000 1.181 223 A CA 1.506 53.536 52.037 -0.013 0.000 0.620 223 A CB -0.780 18.207 19.000 -0.022 0.000 0.819 223 A HN 0.386 nan 8.150 nan 0.000 0.442 224 A N -1.218 121.546 122.820 -0.092 0.000 1.902 224 A HA -0.036 4.285 4.320 0.001 0.000 0.217 224 A C 2.044 179.729 177.584 0.169 0.000 1.181 224 A CA 1.641 53.670 52.037 -0.012 0.000 0.623 224 A CB -0.716 18.162 19.000 -0.204 0.000 0.818 224 A HN 0.643 nan 8.150 nan 0.000 0.443 225 F N 0.919 120.861 119.950 -0.014 0.000 2.134 225 F HA -0.111 4.416 4.527 0.001 0.000 0.299 225 F C 2.692 178.529 175.800 0.060 0.000 1.097 225 F CA 1.477 59.494 58.000 0.029 0.000 1.264 225 F CB -0.581 38.408 39.000 -0.017 0.000 1.001 225 F HN 0.242 nan 8.300 nan 0.000 0.479 226 S N -0.316 115.358 115.700 -0.043 0.000 2.370 226 S HA -0.320 4.150 4.470 0.001 0.000 0.226 226 S C 2.207 176.712 174.600 -0.159 0.000 1.033 226 S CA 1.819 59.935 58.200 -0.140 0.000 1.011 226 S CB -0.644 62.534 63.200 -0.036 0.000 0.852 226 S HN 0.709 nan 8.310 nan 0.000 0.457 227 Q N -1.213 118.540 119.800 -0.079 0.000 2.046 227 Q HA -0.144 4.197 4.340 0.001 0.000 0.200 227 Q C 1.743 177.627 176.000 -0.194 0.000 0.975 227 Q CA 1.728 57.459 55.803 -0.119 0.000 0.836 227 Q CB -0.323 28.361 28.738 -0.090 0.000 0.896 227 Q HN 0.746 nan 8.270 nan 0.000 0.428 228 Y N 0.825 121.027 120.300 -0.163 0.000 2.421 228 Y HA -0.104 4.447 4.550 0.001 0.000 0.292 228 Y C 2.100 177.866 175.900 -0.223 0.000 1.136 228 Y CA 1.131 59.142 58.100 -0.148 0.000 1.255 228 Y CB 0.174 38.588 38.460 -0.076 0.000 0.991 228 Y HN 0.091 nan 8.280 nan 0.000 0.552 229 K N 0.189 120.418 120.400 -0.286 0.000 2.057 229 K HA -0.172 4.149 4.320 0.001 0.000 0.206 229 K C 1.935 178.443 176.600 -0.153 0.000 1.050 229 K CA 1.448 57.548 56.287 -0.312 0.000 0.935 229 K CB -0.123 32.102 32.500 -0.458 0.000 0.715 229 K HN 0.281 nan 8.250 nan 0.000 0.439 230 K N 0.628 120.939 120.400 -0.148 0.000 2.057 230 K HA -0.102 4.218 4.320 0.001 0.000 0.207 230 K C 2.114 178.679 176.600 -0.058 0.000 1.049 230 K CA 1.214 57.444 56.287 -0.094 0.000 0.931 230 K CB -0.164 32.267 32.500 -0.115 0.000 0.714 230 K HN -0.069 nan 8.250 nan 0.000 0.440 231 V N 1.742 121.590 119.914 -0.110 0.000 2.295 231 V HA -0.259 3.862 4.120 0.001 0.000 0.246 231 V C 2.413 178.525 176.094 0.030 0.000 1.049 231 V CA 2.171 64.427 62.300 -0.073 0.000 1.024 231 V CB -0.492 31.191 31.823 -0.232 0.000 0.648 231 V HN 0.382 nan 8.190 nan 0.000 0.447 232 E N 0.922 121.130 120.200 0.014 0.000 2.058 232 E HA -0.215 4.135 4.350 0.001 0.000 0.194 232 E C 1.926 178.548 176.600 0.037 0.000 0.997 232 E CA 1.711 58.131 56.400 0.034 0.000 0.801 232 E CB -0.573 29.139 29.700 0.019 0.000 0.746 232 E HN 0.583 nan 8.360 nan 0.000 0.450 233 L N -0.320 120.927 121.223 0.040 0.000 2.362 233 L HA 0.020 4.361 4.340 0.001 0.000 0.219 233 L C 0.780 177.709 176.870 0.099 0.000 1.134 233 L CA -0.109 54.765 54.840 0.056 0.000 0.807 233 L CB -0.328 41.760 42.059 0.048 0.000 0.927 233 L HN 0.107 nan 8.230 nan 0.000 0.447 234 F N 3.226 123.159 119.950 -0.028 0.000 2.420 234 F HA 0.299 4.827 4.527 0.001 0.000 0.352 234 F C -1.591 174.200 175.800 -0.016 0.000 1.108 234 F CA -2.436 55.550 58.000 -0.024 0.000 1.162 234 F CB 0.818 39.796 39.000 -0.037 0.000 1.118 234 F HN -0.174 nan 8.300 nan 0.000 0.510 235 P HA 0.180 nan 4.420 nan 0.000 0.291 235 P C -0.546 176.609 177.300 -0.241 0.000 1.388 235 P CA 0.189 62.897 63.100 -0.654 0.000 1.061 235 P CB 0.490 31.564 31.700 -1.043 0.000 1.534 236 N N 0.308 118.914 118.700 -0.157 0.000 2.214 236 N HA 0.170 4.911 4.740 0.001 0.000 0.214 236 N C 0.820 176.325 175.510 -0.008 0.000 1.132 236 N CA 0.286 53.288 53.050 -0.079 0.000 0.856 236 N CB 1.235 39.672 38.487 -0.083 0.000 1.020 236 N HN 0.178 nan 8.380 nan 0.000 0.509 237 G N -0.264 108.547 108.800 0.020 0.000 2.569 237 G HA2 0.581 4.542 3.960 0.001 0.000 0.300 237 G HA3 0.581 4.542 3.960 0.001 0.000 0.300 237 G C -1.009 173.947 174.900 0.093 0.000 1.269 237 G CA -0.197 44.946 45.100 0.073 0.000 0.959 237 G HN -0.154 nan 8.290 nan 0.000 0.478 238 Q N -0.126 119.757 119.800 0.139 0.000 2.271 238 Q HA 0.467 4.807 4.340 0.001 0.000 0.268 238 Q C -1.083 174.996 176.000 0.132 0.000 1.021 238 Q CA -0.567 55.324 55.803 0.147 0.000 0.802 238 Q CB 2.095 30.955 28.738 0.202 0.000 1.282 238 Q HN 0.561 nan 8.270 nan 0.000 0.431 239 S N 1.436 117.181 115.700 0.075 0.000 2.451 239 S HA 0.722 5.193 4.470 0.001 0.000 0.301 239 S C -1.114 173.505 174.600 0.031 0.000 1.116 239 S CA -0.515 57.702 58.200 0.028 0.000 1.093 239 S CB 1.099 64.305 63.200 0.009 0.000 1.017 239 S HN 0.390 nan 8.310 nan 0.000 0.482 240 V N 6.160 126.071 119.914 -0.005 0.000 2.577 240 V HA 0.669 4.790 4.120 0.001 0.000 0.294 240 V C 0.541 176.615 176.094 -0.034 0.000 1.052 240 V CA 0.780 63.083 62.300 0.005 0.000 0.891 240 V CB 0.435 32.296 31.823 0.062 0.000 1.017 240 V HN 1.521 nan 8.190 nan 0.000 0.436 241 G N 6.094 114.881 108.800 -0.021 0.000 2.556 241 G HA2 -0.266 3.695 3.960 0.001 0.000 0.283 241 G HA3 -0.266 3.695 3.960 0.001 0.000 0.283 241 G C 0.378 175.258 174.900 -0.033 0.000 1.177 241 G CA 0.735 45.819 45.100 -0.027 0.000 0.978 241 G HN 0.907 nan 8.290 nan 0.000 0.554 242 E N 0.848 121.022 120.200 -0.044 0.000 2.465 242 E HA 0.173 4.524 4.350 0.001 0.000 0.195 242 E C 0.882 177.442 176.600 -0.067 0.000 1.028 242 E CA 0.059 56.436 56.400 -0.038 0.000 0.899 242 E CB 0.489 30.172 29.700 -0.027 0.000 1.032 242 E HN 0.439 nan 8.360 nan 0.000 0.468 243 K N 1.528 121.854 120.400 -0.123 0.000 2.123 243 K HA 0.444 4.764 4.320 0.001 0.000 0.259 243 K C -0.883 175.566 176.600 -0.251 0.000 0.960 243 K CA -0.399 55.753 56.287 -0.226 0.000 0.872 243 K CB 1.016 33.295 32.500 -0.368 0.000 1.079 243 K HN -0.097 nan 8.250 nan 0.000 0.440 244 I N 3.926 124.351 120.570 -0.243 0.000 2.466 244 I HA 0.310 4.481 4.170 0.001 0.000 0.289 244 I C -1.125 174.894 176.117 -0.162 0.000 1.026 244 I CA -0.879 60.345 61.300 -0.126 0.000 1.078 244 I CB 1.309 39.337 38.000 0.047 0.000 1.249 244 I HN 0.491 nan 8.210 nan 0.000 0.429 245 F N 5.138 125.133 119.950 0.075 0.000 2.443 245 F HA 0.575 5.103 4.527 0.000 0.000 0.335 245 F C 0.168 176.017 175.800 0.081 0.000 1.104 245 F CA -0.684 57.346 58.000 0.050 0.000 1.013 245 F CB 1.564 40.570 39.000 0.010 0.000 1.136 245 F HN 0.254 nan 8.300 nan 0.000 0.470 246 K N 1.344 121.925 120.400 0.302 0.000 2.513 246 K HA 0.392 4.712 4.320 0.001 0.000 0.251 246 K C -1.036 175.631 176.600 0.111 0.000 0.939 246 K CA -0.478 55.928 56.287 0.198 0.000 0.793 246 K CB 1.968 34.610 32.500 0.236 0.000 1.241 246 K HN 0.680 nan 8.250 nan 0.000 0.431 247 T N 1.801 116.367 114.554 0.020 0.000 2.907 247 T HA 0.457 4.808 4.350 0.001 0.000 0.284 247 T C 0.925 175.539 174.700 -0.144 0.000 1.004 247 T CA -0.000 62.058 62.100 -0.070 0.000 1.063 247 T CB 1.325 70.138 68.868 -0.091 0.000 0.992 247 T HN 0.654 nan 8.240 nan 0.000 0.483 248 A N 2.453 125.089 122.820 -0.308 0.000 2.119 248 A HA 0.437 4.758 4.320 0.001 0.000 0.216 248 A C 1.861 179.111 177.584 -0.558 0.000 1.152 248 A CA 1.010 52.730 52.037 -0.530 0.000 0.708 248 A CB -0.890 17.474 19.000 -1.060 0.000 0.805 248 A HN 1.856 nan 8.150 nan 0.000 0.460 249 G N -2.050 106.508 108.800 -0.402 0.000 2.176 249 G HA2 -0.232 3.729 3.960 0.001 0.000 0.253 249 G HA3 -0.232 3.729 3.960 0.001 0.000 0.253 249 G C 0.076 174.929 174.900 -0.078 0.000 0.979 249 G CA 0.498 45.485 45.100 -0.189 0.000 0.641 249 G HN 1.306 nan 8.290 nan 0.000 0.530 250 F N -0.722 119.233 119.950 0.009 0.000 2.664 250 F HA 0.870 5.397 4.527 0.000 0.000 0.329 250 F C 0.026 175.836 175.800 0.017 0.000 1.090 250 F CA -1.774 56.233 58.000 0.010 0.000 0.978 250 F CB 1.044 40.053 39.000 0.013 0.000 1.378 250 F HN 0.592 nan 8.300 nan 0.000 0.495 251 V N -0.409 119.720 119.914 0.359 0.000 2.630 251 V HA 0.865 4.986 4.120 0.001 0.000 0.305 251 V C -0.833 175.433 176.094 0.286 0.000 1.046 251 V CA -0.732 61.711 62.300 0.237 0.000 0.934 251 V CB 1.581 33.472 31.823 0.115 0.000 1.003 251 V HN 0.868 nan 8.190 nan 0.000 0.451 252 K N 2.634 123.192 120.400 0.263 0.000 2.556 252 K HA 0.594 4.914 4.320 0.001 0.000 0.274 252 K C -3.108 173.674 176.600 0.303 0.000 0.966 252 K CA -1.779 54.651 56.287 0.238 0.000 0.865 252 K CB 2.400 35.046 32.500 0.243 0.000 1.444 252 K HN 0.438 nan 8.250 nan 0.000 0.433 253 P HA 0.151 nan 4.420 nan 0.000 0.272 253 P C 0.623 178.042 177.300 0.198 0.000 1.240 253 P CA -0.391 62.888 63.100 0.299 0.000 0.791 253 P CB 0.341 32.142 31.700 0.168 0.000 0.978 254 F N 1.477 121.314 119.950 -0.188 0.000 2.063 254 F HA -0.289 4.239 4.527 0.001 0.000 0.298 254 F C 2.055 177.704 175.800 -0.252 0.000 1.109 254 F CA 2.447 60.079 58.000 -0.613 0.000 1.212 254 F CB -1.253 37.227 39.000 -0.866 0.000 0.973 254 F HN 0.210 nan 8.300 nan 0.000 0.480 255 T N 0.297 114.757 114.554 -0.157 0.000 2.720 255 T HA -0.229 4.121 4.350 0.001 0.000 0.268 255 T C 1.733 176.309 174.700 -0.206 0.000 1.037 255 T CA 1.919 63.901 62.100 -0.197 0.000 1.144 255 T CB -0.399 68.460 68.868 -0.015 0.000 0.864 255 T HN 0.453 nan 8.240 nan 0.000 0.444 256 E N 1.054 121.192 120.200 -0.104 0.000 2.072 256 E HA -0.014 4.337 4.350 0.001 0.000 0.191 256 E C 2.633 179.195 176.600 -0.064 0.000 0.985 256 E CA 0.907 57.277 56.400 -0.051 0.000 0.801 256 E CB -0.233 29.476 29.700 0.014 0.000 0.750 256 E HN 0.490 nan 8.360 nan 0.000 0.452 257 A N 1.593 124.358 122.820 -0.093 0.000 1.902 257 A HA -0.284 4.036 4.320 0.001 0.000 0.217 257 A C 2.176 179.639 177.584 -0.201 0.000 1.181 257 A CA 1.742 53.735 52.037 -0.074 0.000 0.623 257 A CB -0.587 18.406 19.000 -0.013 0.000 0.818 257 A HN 0.230 nan 8.150 nan 0.000 0.443 258 Q N -0.975 118.560 119.800 -0.441 0.000 2.061 258 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 258 Q C 2.002 177.869 176.000 -0.221 0.000 0.984 258 Q CA 1.790 57.327 55.803 -0.443 0.000 0.846 258 Q CB -0.248 28.049 28.738 -0.735 0.000 0.902 258 Q HN 0.528 nan 8.270 nan 0.000 0.421 259 L N 0.559 121.680 121.223 -0.171 0.000 2.046 259 L HA -0.155 4.186 4.340 0.001 0.000 0.208 259 L C 2.078 178.925 176.870 -0.039 0.000 1.077 259 L CA 1.513 56.303 54.840 -0.084 0.000 0.747 259 L CB -0.498 41.525 42.059 -0.060 0.000 0.896 259 L HN 0.318 nan 8.230 nan 0.000 0.432 260 L N -1.508 119.704 121.223 -0.019 0.000 2.012 260 L HA -0.336 4.005 4.340 0.001 0.000 0.210 260 L C 2.602 179.492 176.870 0.032 0.000 1.073 260 L CA 1.767 56.630 54.840 0.037 0.000 0.748 260 L CB -0.789 41.326 42.059 0.093 0.000 0.891 260 L HN 0.407 nan 8.230 nan 0.000 0.431 261 c N -1.070 117.518 118.600 -0.019 0.000 2.446 261 c HA -0.141 4.430 4.570 0.001 0.000 0.277 261 c C 2.925 176.995 174.090 -0.034 0.000 1.275 261 c CA 1.256 57.557 56.329 -0.047 0.000 1.727 261 c CB -0.901 41.530 42.510 -0.132 0.000 2.010 261 c HN 0.534 nan 8.230 nan 0.000 0.486 262 T N 0.839 115.366 114.554 -0.045 0.000 2.708 262 T HA -0.223 4.128 4.350 0.001 0.000 0.266 262 T C 1.797 176.506 174.700 0.014 0.000 1.037 262 T CA 1.511 63.595 62.100 -0.026 0.000 1.146 262 T CB -0.360 68.486 68.868 -0.037 0.000 0.865 262 T HN 0.651 nan 8.240 nan 0.000 0.435 263 Q N 0.551 120.364 119.800 0.022 0.000 2.226 263 Q HA 0.062 4.403 4.340 0.001 0.000 0.204 263 Q C 2.342 178.384 176.000 0.070 0.000 0.975 263 Q CA 1.146 56.972 55.803 0.038 0.000 0.866 263 Q CB -0.194 28.564 28.738 0.033 0.000 0.915 263 Q HN 0.515 nan 8.270 nan 0.000 0.440 264 A N 0.014 122.901 122.820 0.111 0.000 2.238 264 A HA 0.309 4.630 4.320 0.001 0.000 0.208 264 A C 1.433 179.174 177.584 0.262 0.000 1.177 264 A CA 0.727 52.876 52.037 0.187 0.000 0.804 264 A CB -0.213 18.958 19.000 0.285 0.000 0.823 264 A HN 0.448 nan 8.150 nan 0.000 0.482 265 G N -2.609 106.298 108.800 0.177 0.000 2.157 265 G HA2 0.007 3.968 3.960 0.001 0.000 0.248 265 G HA3 0.007 3.968 3.960 0.001 0.000 0.248 265 G C 0.695 175.703 174.900 0.180 0.000 0.979 265 G CA 0.398 45.600 45.100 0.171 0.000 0.650 265 G HN 1.426 nan 8.290 nan 0.000 0.529 266 G N -0.943 107.892 108.800 0.059 0.000 3.252 266 G HA2 0.893 4.853 3.960 0.001 0.000 0.181 266 G HA3 0.893 4.853 3.960 0.001 0.000 0.181 266 G C -0.387 174.376 174.900 -0.229 0.000 1.187 266 G CA 0.513 45.454 45.100 -0.266 0.000 0.886 266 G HN 1.338 nan 8.290 nan 0.000 0.615 267 Q N -1.476 118.133 119.800 -0.319 0.000 2.630 267 Q HA 0.539 4.879 4.340 0.001 0.000 0.295 267 Q C -1.336 174.558 176.000 -0.177 0.000 0.944 267 Q CA -0.934 54.761 55.803 -0.180 0.000 0.766 267 Q CB 1.260 29.937 28.738 -0.102 0.000 1.471 267 Q HN 0.409 nan 8.270 nan 0.000 0.416 268 L N 1.544 122.707 121.223 -0.099 0.000 2.483 268 L HA 0.339 4.679 4.340 0.001 0.000 0.275 268 L C 0.524 177.399 176.870 0.008 0.000 1.220 268 L CA 0.034 54.843 54.840 -0.050 0.000 0.833 268 L CB 0.429 42.477 42.059 -0.017 0.000 1.102 268 L HN 0.888 nan 8.230 nan 0.000 0.490 269 A N 2.413 125.260 122.820 0.045 0.000 2.580 269 A HA 0.143 4.464 4.320 0.001 0.000 0.244 269 A C 0.292 177.948 177.584 0.119 0.000 1.045 269 A CA 0.302 52.430 52.037 0.151 0.000 0.761 269 A CB -0.172 18.807 19.000 -0.035 0.000 0.962 269 A HN 0.646 nan 8.150 nan 0.000 0.512 270 S N 5.102 120.939 115.700 0.229 0.000 2.204 270 S HA 0.342 4.812 4.470 0.001 0.000 0.147 270 S C -2.788 171.969 174.600 0.261 0.000 1.711 270 S CA -0.791 57.530 58.200 0.201 0.000 1.274 270 S CB 0.822 64.107 63.200 0.142 0.000 1.257 270 S HN 0.717 nan 8.310 nan 0.000 0.404 271 P HA 0.146 nan 4.420 nan 0.000 0.263 271 P C -0.211 177.273 177.300 0.307 0.000 1.195 271 P CA -0.075 63.219 63.100 0.322 0.000 0.762 271 P CB 0.632 32.512 31.700 0.299 0.000 0.799 272 R N 1.265 121.836 120.500 0.118 0.000 2.468 272 R HA 0.224 4.565 4.340 0.001 0.000 0.280 272 R C 0.488 176.731 176.300 -0.095 0.000 0.963 272 R CA -0.033 56.132 56.100 0.109 0.000 1.083 272 R CB 0.329 30.650 30.300 0.035 0.000 1.200 272 R HN 0.651 nan 8.270 nan 0.000 0.541 273 S N -2.503 112.905 115.700 -0.486 0.000 2.611 273 S HA 0.446 4.917 4.470 0.001 0.000 0.268 273 S C 0.457 174.446 174.600 -1.018 0.000 1.156 273 S CA -0.454 57.338 58.200 -0.681 0.000 0.817 273 S CB 1.335 64.390 63.200 -0.241 0.000 1.122 273 S HN -0.040 nan 8.310 nan 0.000 0.466 274 A N 1.090 123.511 122.820 -0.665 0.000 1.933 274 A HA 0.270 4.590 4.320 0.001 0.000 0.218 274 A C 2.296 179.784 177.584 -0.160 0.000 1.175 274 A CA 2.166 54.023 52.037 -0.301 0.000 0.628 274 A CB -1.598 17.388 19.000 -0.023 0.000 0.814 274 A HN 1.635 nan 8.150 nan 0.000 0.444 275 A N -0.143 122.600 122.820 -0.127 0.000 1.877 275 A HA -0.172 4.148 4.320 0.001 0.000 0.216 275 A C 1.944 179.526 177.584 -0.004 0.000 1.186 275 A CA 1.597 53.607 52.037 -0.045 0.000 0.620 275 A CB -0.519 18.462 19.000 -0.032 0.000 0.822 275 A HN 0.629 nan 8.150 nan 0.000 0.443 276 E N -0.641 119.550 120.200 -0.016 0.000 2.106 276 E HA -0.206 4.144 4.350 0.001 0.000 0.192 276 E C 1.945 178.623 176.600 0.129 0.000 0.984 276 E CA 1.207 57.701 56.400 0.155 0.000 0.806 276 E CB -0.244 29.558 29.700 0.169 0.000 0.750 276 E HN 0.685 nan 8.360 nan 0.000 0.458 277 N N 0.726 119.424 118.700 -0.004 0.000 2.166 277 N HA -0.139 4.601 4.740 0.001 0.000 0.186 277 N C 1.660 177.186 175.510 0.027 0.000 1.019 277 N CA 1.383 54.467 53.050 0.056 0.000 0.856 277 N CB -0.035 38.559 38.487 0.178 0.000 0.993 277 N HN 0.131 nan 8.380 nan 0.000 0.426 278 A N 0.074 122.908 122.820 0.023 0.000 1.930 278 A HA 0.112 4.433 4.320 0.001 0.000 0.217 278 A C 2.278 179.873 177.584 0.018 0.000 1.175 278 A CA 1.607 53.658 52.037 0.025 0.000 0.627 278 A CB -1.030 17.984 19.000 0.024 0.000 0.815 278 A HN 0.413 nan 8.150 nan 0.000 0.443 279 A N -0.344 122.503 122.820 0.044 0.000 1.898 279 A HA -0.016 4.304 4.320 0.001 0.000 0.216 279 A C 2.112 179.685 177.584 -0.018 0.000 1.181 279 A CA 1.686 53.771 52.037 0.080 0.000 0.620 279 A CB -0.615 18.516 19.000 0.217 0.000 0.819 279 A HN 0.703 nan 8.150 nan 0.000 0.442 280 L N -0.069 121.020 121.223 -0.223 0.000 2.046 280 L HA -0.192 4.148 4.340 0.001 0.000 0.208 280 L C 2.463 179.201 176.870 -0.220 0.000 1.077 280 L CA 2.625 57.164 54.840 -0.500 0.000 0.747 280 L CB -0.788 40.781 42.059 -0.815 0.000 0.896 280 L HN 0.606 nan 8.230 nan 0.000 0.432 281 Q N -0.938 118.796 119.800 -0.110 0.000 2.135 281 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 281 Q C 2.170 178.153 176.000 -0.028 0.000 0.981 281 Q CA 2.052 57.831 55.803 -0.040 0.000 0.856 281 Q CB -0.121 28.624 28.738 0.011 0.000 0.902 281 Q HN 0.692 nan 8.270 nan 0.000 0.425 282 Q N -0.048 119.740 119.800 -0.020 0.000 2.096 282 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 282 Q C 2.208 178.201 176.000 -0.011 0.000 0.982 282 Q CA 1.428 57.230 55.803 -0.002 0.000 0.850 282 Q CB -0.079 28.669 28.738 0.018 0.000 0.901 282 Q HN 0.446 nan 8.270 nan 0.000 0.422 283 L N -0.294 120.910 121.223 -0.032 0.000 2.072 283 L HA -0.148 4.192 4.340 0.001 0.000 0.205 283 L C 2.330 179.173 176.870 -0.046 0.000 1.079 283 L CA 0.579 55.397 54.840 -0.038 0.000 0.752 283 L CB -0.318 41.711 42.059 -0.049 0.000 0.906 283 L HN 0.094 nan 8.230 nan 0.000 0.436 284 V N -0.709 119.170 119.914 -0.057 0.000 2.343 284 V HA -0.246 3.875 4.120 0.001 0.000 0.247 284 V C 2.418 178.502 176.094 -0.017 0.000 1.051 284 V CA 1.457 63.731 62.300 -0.044 0.000 1.036 284 V CB -0.256 31.541 31.823 -0.044 0.000 0.654 284 V HN 0.190 nan 8.190 nan 0.000 0.451 285 V N 0.307 120.216 119.914 -0.008 0.000 2.295 285 V HA -0.250 3.870 4.120 0.001 0.000 0.246 285 V C 2.722 178.815 176.094 -0.002 0.000 1.049 285 V CA 2.008 64.310 62.300 0.003 0.000 1.024 285 V CB -1.120 30.709 31.823 0.009 0.000 0.648 285 V HN 0.560 nan 8.190 nan 0.000 0.447 286 A N -0.372 122.444 122.820 -0.007 0.000 1.940 286 A HA -0.191 4.130 4.320 0.001 0.000 0.219 286 A C 2.147 179.722 177.584 -0.016 0.000 1.176 286 A CA 1.640 53.671 52.037 -0.009 0.000 0.631 286 A CB -0.299 18.693 19.000 -0.013 0.000 0.814 286 A HN 0.434 nan 8.150 nan 0.000 0.446 287 K N -1.101 119.286 120.400 -0.022 0.000 2.393 287 K HA 0.027 4.347 4.320 0.001 0.000 0.193 287 K C 0.410 177.002 176.600 -0.013 0.000 1.026 287 K CA 0.483 56.756 56.287 -0.023 0.000 1.064 287 K CB -0.422 32.057 32.500 -0.036 0.000 0.833 287 K HN 0.530 nan 8.250 nan 0.000 0.521 288 N N 2.205 120.900 118.700 -0.008 0.000 2.727 288 N HA -0.182 4.558 4.740 0.001 0.000 0.249 288 N C -1.420 174.090 175.510 0.001 0.000 1.048 288 N CA 0.645 53.695 53.050 -0.001 0.000 0.714 288 N CB -0.633 37.854 38.487 -0.000 0.000 0.959 288 N HN 0.173 nan 8.380 nan 0.000 0.544 289 E N -0.603 119.594 120.200 -0.005 0.000 2.294 289 E HA 0.461 4.811 4.350 0.001 0.000 0.272 289 E C -0.416 176.171 176.600 -0.022 0.000 0.896 289 E CA -0.397 55.997 56.400 -0.010 0.000 0.802 289 E CB 1.356 31.045 29.700 -0.018 0.000 1.267 289 E HN 0.401 nan 8.360 nan 0.000 0.406 290 A N 2.207 125.025 122.820 -0.004 0.000 2.520 290 A HA 0.486 4.807 4.320 0.001 0.000 0.235 290 A C 0.053 177.554 177.584 -0.139 0.000 1.065 290 A CA 0.525 52.544 52.037 -0.030 0.000 0.764 290 A CB 0.339 19.361 19.000 0.037 0.000 1.002 290 A HN 0.584 nan 8.150 nan 0.000 0.502 291 A N 1.122 123.835 122.820 -0.179 0.000 2.384 291 A HA 0.766 5.087 4.320 0.001 0.000 0.312 291 A C -0.709 176.750 177.584 -0.208 0.000 1.113 291 A CA -0.573 51.351 52.037 -0.189 0.000 0.779 291 A CB 0.572 19.493 19.000 -0.131 0.000 1.307 291 A HN 0.654 nan 8.150 nan 0.000 0.436 292 F N 0.589 120.497 119.950 -0.071 0.000 2.389 292 F HA 0.497 5.026 4.527 0.003 0.000 0.337 292 F C 0.561 176.303 175.800 -0.096 0.000 1.112 292 F CA -0.177 57.800 58.000 -0.039 0.000 1.192 292 F CB 0.832 39.900 39.000 0.114 0.000 1.185 292 F HN 0.353 nan 8.300 nan 0.000 0.552 293 L N 1.307 122.598 121.223 0.113 0.000 2.376 293 L HA 0.333 4.674 4.340 0.001 0.000 0.267 293 L C 1.243 178.180 176.870 0.111 0.000 1.035 293 L CA -0.451 54.349 54.840 -0.068 0.000 0.800 293 L CB 1.514 43.326 42.059 -0.412 0.000 1.290 293 L HN 0.688 nan 8.230 nan 0.000 0.462 294 S N -0.591 115.168 115.700 0.099 0.000 2.470 294 S HA 0.059 4.530 4.470 0.001 0.000 0.225 294 S C 0.626 175.361 174.600 0.224 0.000 1.006 294 S CA -0.021 58.303 58.200 0.206 0.000 0.934 294 S CB -0.127 63.172 63.200 0.166 0.000 0.778 294 S HN 0.420 nan 8.310 nan 0.000 0.517 295 M N 2.975 122.643 119.600 0.113 0.000 2.233 295 M HA 0.448 4.929 4.480 0.001 0.000 0.350 295 M C 0.367 176.747 176.300 0.132 0.000 1.176 295 M CA 0.322 55.683 55.300 0.102 0.000 1.150 295 M CB 1.018 33.636 32.600 0.029 0.000 1.530 295 M HN 0.391 nan 8.290 nan 0.000 0.459 296 T N -2.432 112.178 114.554 0.093 0.000 2.843 296 T HA 0.622 4.972 4.350 0.001 0.000 0.302 296 T C -0.901 173.586 174.700 -0.355 0.000 1.232 296 T CA -0.935 61.116 62.100 -0.082 0.000 1.009 296 T CB 1.654 70.373 68.868 -0.250 0.000 1.254 296 T HN 0.765 nan 8.240 nan 0.000 0.504 297 D N 0.186 120.155 120.400 -0.718 0.000 2.788 297 D HA 0.138 4.778 4.640 0.001 0.000 0.289 297 D C 1.326 177.379 176.300 -0.412 0.000 1.340 297 D CA -0.106 53.432 54.000 -0.770 0.000 0.831 297 D CB -0.024 39.940 40.800 -1.394 0.000 1.103 297 D HN 0.497 nan 8.370 nan 0.000 0.476 298 S N -0.167 115.365 115.700 -0.281 0.000 2.428 298 S HA -0.160 4.310 4.470 0.001 0.000 0.230 298 S C 1.768 176.290 174.600 -0.131 0.000 1.014 298 S CA 0.628 58.720 58.200 -0.180 0.000 0.957 298 S CB 0.036 63.152 63.200 -0.140 0.000 0.784 298 S HN 0.272 nan 8.310 nan 0.000 0.499 299 K N 1.335 121.661 120.400 -0.124 0.000 2.021 299 K HA 0.038 4.358 4.320 0.001 0.000 0.205 299 K C -0.278 176.267 176.600 -0.091 0.000 1.047 299 K CA 1.221 57.457 56.287 -0.085 0.000 0.943 299 K CB 0.015 32.477 32.500 -0.063 0.000 0.725 299 K HN 0.314 nan 8.250 nan 0.000 0.439 300 T N 1.637 116.120 114.554 -0.119 0.000 2.864 300 T HA 0.106 4.457 4.350 0.001 0.000 0.299 300 T C -1.453 173.152 174.700 -0.159 0.000 1.011 300 T CA -0.625 61.409 62.100 -0.109 0.000 0.975 300 T CB 1.579 70.399 68.868 -0.079 0.000 0.962 300 T HN 0.132 nan 8.240 nan 0.000 0.448 301 E N 1.928 122.043 120.200 -0.142 0.000 2.558 301 E HA 0.329 4.679 4.350 0.001 0.000 0.255 301 E C 1.391 177.904 176.600 -0.144 0.000 0.968 301 E CA 1.647 57.950 56.400 -0.162 0.000 0.939 301 E CB -0.275 29.361 29.700 -0.106 0.000 0.921 301 E HN 0.907 nan 8.360 nan 0.000 0.477 302 G N 4.388 113.079 108.800 -0.182 0.000 2.217 302 G HA2 -0.284 3.677 3.960 0.001 0.000 0.246 302 G HA3 -0.284 3.677 3.960 0.001 0.000 0.246 302 G C -0.096 174.782 174.900 -0.037 0.000 0.990 302 G CA 0.336 45.390 45.100 -0.076 0.000 0.627 302 G HN 0.490 nan 8.290 nan 0.000 0.522 303 K N 0.582 120.898 120.400 -0.141 0.000 2.464 303 K HA 0.546 4.867 4.320 0.001 0.000 0.252 303 K C -0.832 175.681 176.600 -0.145 0.000 1.000 303 K CA -0.630 55.624 56.287 -0.056 0.000 0.951 303 K CB 0.740 33.210 32.500 -0.049 0.000 1.183 303 K HN 0.090 nan 8.250 nan 0.000 0.445 304 F N 1.630 121.596 119.950 0.027 0.000 2.412 304 F HA 0.195 4.723 4.527 0.001 0.000 0.348 304 F C 1.302 177.065 175.800 -0.062 0.000 1.102 304 F CA 0.085 58.098 58.000 0.022 0.000 1.196 304 F CB 1.296 40.386 39.000 0.151 0.000 1.144 304 F HN 0.415 nan 8.300 nan 0.000 0.541 305 T N -0.388 114.176 114.554 0.017 0.000 2.864 305 T HA 0.575 4.926 4.350 0.001 0.000 0.299 305 T C -0.951 173.682 174.700 -0.112 0.000 1.166 305 T CA -0.902 61.143 62.100 -0.091 0.000 1.007 305 T CB 1.017 69.878 68.868 -0.011 0.000 1.219 305 T HN 0.242 nan 8.240 nan 0.000 0.506 306 Y N 0.822 121.189 120.300 0.112 0.000 2.295 306 Y HA 0.363 4.913 4.550 0.000 0.000 0.331 306 Y C -1.350 174.593 175.900 0.072 0.000 1.311 306 Y CA -1.951 56.205 58.100 0.093 0.000 1.430 306 Y CB -0.060 38.448 38.460 0.080 0.000 1.339 306 Y HN 0.438 nan 8.280 nan 0.000 0.552 307 P HA -0.171 nan 4.420 nan 0.000 0.220 307 P C 1.186 178.555 177.300 0.114 0.000 1.144 307 P CA 2.245 65.431 63.100 0.143 0.000 0.800 307 P CB -0.077 31.688 31.700 0.109 0.000 0.772 308 T N -5.921 108.717 114.554 0.140 0.000 3.067 308 T HA 0.230 4.580 4.350 0.001 0.000 0.261 308 T C 1.651 176.411 174.700 0.100 0.000 1.110 308 T CA 0.882 63.044 62.100 0.102 0.000 1.113 308 T CB -0.629 68.296 68.868 0.094 0.000 0.917 308 T HN 0.227 nan 8.240 nan 0.000 0.499 309 G N 1.234 110.107 108.800 0.122 0.000 2.195 309 G HA2 -0.232 3.728 3.960 0.001 0.000 0.224 309 G HA3 -0.232 3.728 3.960 0.001 0.000 0.224 309 G C -0.122 174.841 174.900 0.105 0.000 0.990 309 G CA 0.093 45.245 45.100 0.086 0.000 0.639 309 G HN 0.918 nan 8.290 nan 0.000 0.514 310 E N 1.540 121.845 120.200 0.176 0.000 2.392 310 E HA 0.501 4.851 4.350 0.001 0.000 0.264 310 E C 0.503 177.220 176.600 0.194 0.000 1.024 310 E CA 0.112 56.641 56.400 0.214 0.000 0.903 310 E CB 0.387 30.262 29.700 0.291 0.000 0.963 310 E HN 0.198 nan 8.360 nan 0.000 0.432 311 S N 3.270 119.051 115.700 0.136 0.000 2.593 311 S HA 0.148 4.618 4.470 0.001 0.000 0.269 311 S C 0.329 174.977 174.600 0.080 0.000 1.334 311 S CA -0.656 57.587 58.200 0.072 0.000 1.015 311 S CB 0.402 63.653 63.200 0.084 0.000 0.912 311 S HN 0.431 nan 8.310 nan 0.000 0.541 312 L N 2.139 123.344 121.223 -0.029 0.000 2.485 312 L HA 0.076 4.416 4.340 0.001 0.000 0.275 312 L C 1.321 178.324 176.870 0.222 0.000 1.207 312 L CA -0.285 54.561 54.840 0.010 0.000 0.855 312 L CB 0.167 42.248 42.059 0.038 0.000 1.114 312 L HN 0.651 nan 8.230 nan 0.000 0.485 313 V N 0.377 120.518 119.914 0.377 0.000 3.643 313 V HA 0.224 4.344 4.120 0.001 0.000 0.280 313 V C -0.176 176.093 176.094 0.291 0.000 1.351 313 V CA -0.042 62.429 62.300 0.285 0.000 1.073 313 V CB -0.404 31.577 31.823 0.264 0.000 0.863 313 V HN 0.708 nan 8.190 nan 0.000 0.436 314 Y N 0.716 121.109 120.300 0.155 0.000 2.558 314 Y HA 0.687 5.237 4.550 0.001 0.000 0.333 314 Y C -0.854 174.987 175.900 -0.098 0.000 1.125 314 Y CA -0.041 58.080 58.100 0.035 0.000 1.039 314 Y CB 1.887 40.388 38.460 0.069 0.000 1.331 314 Y HN 0.254 nan 8.280 nan 0.000 0.456 315 S N 3.077 117.948 115.700 -1.381 0.000 2.547 315 S HA 0.474 4.945 4.470 0.001 0.000 0.270 315 S C -1.747 171.577 174.600 -2.126 0.000 1.150 315 S CA -0.900 56.203 58.200 -1.828 0.000 0.850 315 S CB 1.811 64.412 63.200 -0.998 0.000 1.118 315 S HN 0.716 nan 8.310 nan 0.000 0.461 316 N N 0.342 117.518 118.700 -2.539 0.000 2.646 316 N HA 0.316 5.057 4.740 0.001 0.000 0.296 316 N C -1.689 173.220 175.510 -1.002 0.000 1.886 316 N CA -0.510 51.654 53.050 -1.477 0.000 0.855 316 N CB 0.116 37.921 38.487 -1.136 0.000 1.336 316 N HN 0.717 nan 8.380 nan 0.000 0.496 317 W N 1.688 122.634 121.300 -0.591 0.000 2.223 317 W HA 0.358 5.018 4.660 0.000 0.000 0.334 317 W C 1.150 177.594 176.519 -0.125 0.000 1.334 317 W CA -0.692 56.512 57.345 -0.235 0.000 1.246 317 W CB 0.471 29.820 29.460 -0.186 0.000 1.184 317 W HN 0.187 nan 8.180 nan 0.000 0.563 318 A N 5.132 128.118 122.820 0.276 0.000 2.406 318 A HA 0.349 4.669 4.320 0.001 0.000 0.243 318 A C -2.178 175.496 177.584 0.150 0.000 1.082 318 A CA -1.291 50.868 52.037 0.203 0.000 0.786 318 A CB -0.466 18.710 19.000 0.294 0.000 1.029 318 A HN 0.421 nan 8.150 nan 0.000 0.495 319 P HA 0.229 nan 4.420 nan 0.000 0.262 319 P C 1.005 178.328 177.300 0.037 0.000 1.182 319 P CA 2.017 65.146 63.100 0.048 0.000 0.761 319 P CB 0.523 32.242 31.700 0.032 0.000 0.795 320 G N 1.588 110.388 108.800 0.001 0.000 2.225 320 G HA2 -0.195 3.765 3.960 0.001 0.000 0.254 320 G HA3 -0.195 3.765 3.960 0.001 0.000 0.254 320 G C 0.134 174.995 174.900 -0.066 0.000 0.988 320 G CA -0.243 44.842 45.100 -0.026 0.000 0.625 320 G HN 0.518 nan 8.290 nan 0.000 0.527 321 E N 1.649 121.815 120.200 -0.057 0.000 2.283 321 E HA 0.483 4.834 4.350 0.001 0.000 0.271 321 E C -2.259 173.984 176.600 -0.595 0.000 1.031 321 E CA -1.829 54.472 56.400 -0.166 0.000 0.868 321 E CB 1.490 31.240 29.700 0.083 0.000 1.094 321 E HN 0.304 nan 8.360 nan 0.000 0.401 322 P HA 0.136 nan 4.420 nan 0.000 0.278 322 P C -0.064 177.069 177.300 -0.278 0.000 1.238 322 P CA -0.266 62.443 63.100 -0.651 0.000 0.794 322 P CB 0.691 31.870 31.700 -0.869 0.000 0.955 323 N N 0.248 118.875 118.700 -0.121 0.000 2.170 323 N HA -0.007 4.733 4.740 0.001 0.000 0.222 323 N C 0.034 175.530 175.510 -0.023 0.000 1.218 323 N CA -0.214 52.798 53.050 -0.063 0.000 0.889 323 N CB -0.786 37.680 38.487 -0.035 0.000 1.083 323 N HN 0.270 nan 8.380 nan 0.000 0.520 324 D N 0.987 121.388 120.400 0.002 0.000 2.704 324 D HA -0.255 4.386 4.640 0.001 0.000 0.232 324 D C -0.950 175.358 176.300 0.014 0.000 1.183 324 D CA 0.758 54.769 54.000 0.019 0.000 0.647 324 D CB -1.280 39.519 40.800 -0.001 0.000 1.013 324 D HN 0.509 nan 8.370 nan 0.000 0.415 325 D N -0.497 119.917 120.400 0.024 0.000 2.533 325 D HA 0.346 4.987 4.640 0.001 0.000 0.236 325 D C 1.703 178.016 176.300 0.022 0.000 1.137 325 D CA 1.855 55.869 54.000 0.024 0.000 0.867 325 D CB 0.132 40.954 40.800 0.037 0.000 1.170 325 D HN 0.502 nan 8.370 nan 0.000 0.474 326 G N 2.559 111.368 108.800 0.015 0.000 2.168 326 G HA2 -0.227 3.734 3.960 0.001 0.000 0.263 326 G HA3 -0.227 3.734 3.960 0.001 0.000 0.263 326 G C 1.057 175.962 174.900 0.007 0.000 0.977 326 G CA 0.512 45.619 45.100 0.013 0.000 0.659 326 G HN 1.657 nan 8.290 nan 0.000 0.533 327 G N -1.158 107.645 108.800 0.004 0.000 2.198 327 G HA2 0.100 4.061 3.960 0.001 0.000 0.260 327 G HA3 0.100 4.061 3.960 0.001 0.000 0.260 327 G C 0.658 175.555 174.900 -0.005 0.000 1.025 327 G CA 1.558 46.655 45.100 -0.004 0.000 0.769 327 G HN 2.416 nan 8.290 nan 0.000 0.507 328 S N -1.554 114.149 115.700 0.005 0.000 2.828 328 S HA 0.466 4.937 4.470 0.001 0.000 0.240 328 S C -0.372 174.238 174.600 0.016 0.000 0.912 328 S CA -0.364 57.839 58.200 0.004 0.000 1.100 328 S CB 0.552 63.758 63.200 0.010 0.000 1.271 328 S HN 0.425 nan 8.310 nan 0.000 0.476 329 E N 1.141 121.356 120.200 0.025 0.000 2.149 329 E HA 0.333 4.684 4.350 0.001 0.000 0.255 329 E C -0.975 175.663 176.600 0.062 0.000 0.888 329 E CA -0.460 55.975 56.400 0.058 0.000 0.742 329 E CB 1.120 30.873 29.700 0.088 0.000 1.164 329 E HN 0.171 nan 8.360 nan 0.000 0.422 330 D N 1.078 121.480 120.400 0.005 0.000 2.469 330 D HA 0.115 4.755 4.640 0.001 0.000 0.213 330 D C -0.064 176.206 176.300 -0.049 0.000 1.135 330 D CA 0.074 54.032 54.000 -0.069 0.000 0.834 330 D CB 0.418 41.116 40.800 -0.170 0.000 1.009 330 D HN 0.252 nan 8.370 nan 0.000 0.507 331 c N 0.034 118.625 118.600 -0.015 0.000 2.531 331 c HA 0.743 5.313 4.570 0.001 0.000 0.369 331 c C 0.068 174.254 174.090 0.159 0.000 1.258 331 c CA -0.629 55.633 56.329 -0.111 0.000 1.876 331 c CB 2.140 44.429 42.510 -0.369 0.000 2.256 331 c HN -0.087 nan 8.230 nan 0.000 0.510 332 V N 1.565 121.549 119.914 0.117 0.000 2.656 332 V HA 0.502 4.622 4.120 0.001 0.000 0.307 332 V C -0.468 175.615 176.094 -0.019 0.000 1.051 332 V CA -0.439 61.875 62.300 0.023 0.000 0.893 332 V CB 1.675 33.365 31.823 -0.222 0.000 0.999 332 V HN 0.992 nan 8.190 nan 0.000 0.426 333 E N 4.548 124.641 120.200 -0.179 0.000 2.227 333 E HA 0.749 5.100 4.350 0.001 0.000 0.268 333 E C -1.162 175.119 176.600 -0.531 0.000 0.907 333 E CA -0.823 55.377 56.400 -0.334 0.000 0.786 333 E CB 3.159 32.635 29.700 -0.374 0.000 1.191 333 E HN 0.634 nan 8.360 nan 0.000 0.411 334 I N 3.011 123.302 120.570 -0.465 0.000 2.378 334 I HA 0.364 4.535 4.170 0.001 0.000 0.291 334 I C -1.223 174.756 176.117 -0.229 0.000 0.992 334 I CA -0.949 60.129 61.300 -0.371 0.000 1.154 334 I CB 0.522 38.353 38.000 -0.282 0.000 1.315 334 I HN 0.522 nan 8.210 nan 0.000 0.448 335 F N 3.675 123.638 119.950 0.021 0.000 2.368 335 F HA 0.238 4.766 4.527 0.002 0.000 0.308 335 F C 2.089 177.890 175.800 0.002 0.000 1.198 335 F CA -0.477 57.527 58.000 0.006 0.000 1.130 335 F CB 0.508 39.525 39.000 0.029 0.000 1.300 335 F HN 0.573 nan 8.300 nan 0.000 0.537 336 T N -2.450 112.239 114.554 0.224 0.000 2.977 336 T HA -0.177 4.173 4.350 0.001 0.000 0.271 336 T C 1.022 175.780 174.700 0.096 0.000 1.105 336 T CA 1.259 63.421 62.100 0.104 0.000 1.116 336 T CB -0.671 68.230 68.868 0.056 0.000 0.878 336 T HN 0.564 nan 8.240 nan 0.000 0.509 337 N N 1.165 119.947 118.700 0.137 0.000 2.322 337 N HA 0.242 4.983 4.740 0.001 0.000 0.194 337 N C 1.529 177.115 175.510 0.126 0.000 1.126 337 N CA 0.497 53.610 53.050 0.105 0.000 0.845 337 N CB -0.391 38.146 38.487 0.083 0.000 0.976 337 N HN 0.584 nan 8.380 nan 0.000 0.475 338 G N -0.379 108.515 108.800 0.157 0.000 2.205 338 G HA2 -0.291 3.670 3.960 0.001 0.000 0.261 338 G HA3 -0.291 3.670 3.960 0.001 0.000 0.261 338 G C -0.039 174.989 174.900 0.213 0.000 0.980 338 G CA 0.302 45.496 45.100 0.156 0.000 0.632 338 G HN 0.373 nan 8.290 nan 0.000 0.533 339 K N -0.369 120.177 120.400 0.243 0.000 2.126 339 K HA 0.454 4.774 4.320 0.001 0.000 0.257 339 K C -0.012 176.761 176.600 0.288 0.000 1.007 339 K CA -0.400 56.023 56.287 0.225 0.000 0.928 339 K CB 0.616 33.278 32.500 0.271 0.000 1.013 339 K HN 0.208 nan 8.250 nan 0.000 0.473 340 W N 0.518 121.719 121.300 -0.166 0.000 2.578 340 W HA 0.360 5.021 4.660 0.002 0.000 0.346 340 W C 0.311 176.772 176.519 -0.096 0.000 1.075 340 W CA -0.765 56.382 57.345 -0.331 0.000 1.233 340 W CB 0.199 29.271 29.460 -0.647 0.000 1.358 340 W HN 0.532 nan 8.180 nan 0.000 0.574 341 N N 1.401 120.127 118.700 0.043 0.000 2.324 341 N HA 0.150 4.891 4.740 0.001 0.000 0.285 341 N C -1.557 174.065 175.510 0.187 0.000 1.076 341 N CA -0.493 52.661 53.050 0.174 0.000 0.864 341 N CB 1.306 39.820 38.487 0.045 0.000 1.632 341 N HN 0.336 nan 8.380 nan 0.000 0.478 342 D N 1.590 122.144 120.400 0.257 0.000 2.350 342 D HA 0.383 5.024 4.640 0.001 0.000 0.249 342 D C -0.265 176.128 176.300 0.155 0.000 1.119 342 D CA -0.001 54.130 54.000 0.218 0.000 0.886 342 D CB 1.347 42.275 40.800 0.213 0.000 1.195 342 D HN 0.441 nan 8.370 nan 0.000 0.437 343 R N 0.493 121.090 120.500 0.161 0.000 2.799 343 R HA 0.658 4.999 4.340 0.001 0.000 0.270 343 R C -1.262 175.131 176.300 0.156 0.000 1.010 343 R CA -0.793 55.394 56.100 0.145 0.000 0.916 343 R CB 1.761 32.137 30.300 0.127 0.000 1.228 343 R HN 0.563 nan 8.270 nan 0.000 0.469 344 A N 1.294 124.194 122.820 0.133 0.000 2.520 344 A HA 0.106 4.427 4.320 0.001 0.000 0.245 344 A C 0.902 178.588 177.584 0.170 0.000 1.072 344 A CA -0.079 52.025 52.037 0.111 0.000 0.761 344 A CB -0.314 18.742 19.000 0.093 0.000 1.004 344 A HN 0.957 nan 8.150 nan 0.000 0.499 345 c N 2.315 120.958 118.600 0.070 0.000 2.422 345 c HA -0.022 4.548 4.570 0.001 0.000 0.286 345 c C 2.529 176.718 174.090 0.166 0.000 1.412 345 c CA 0.912 57.256 56.329 0.024 0.000 1.786 345 c CB -1.431 40.992 42.510 -0.144 0.000 1.835 345 c HN 0.996 nan 8.230 nan 0.000 0.533 346 G N 0.219 109.110 108.800 0.152 0.000 2.650 346 G HA2 -0.025 3.935 3.960 0.001 0.000 0.214 346 G HA3 -0.025 3.935 3.960 0.001 0.000 0.214 346 G C 0.624 175.643 174.900 0.199 0.000 1.136 346 G CA 0.249 45.440 45.100 0.151 0.000 0.789 346 G HN 0.476 nan 8.290 nan 0.000 0.536 347 E N 0.578 120.936 120.200 0.263 0.000 2.392 347 E HA 0.236 4.587 4.350 0.001 0.000 0.259 347 E C -0.137 176.633 176.600 0.284 0.000 1.108 347 E CA 0.134 56.666 56.400 0.220 0.000 0.916 347 E CB 0.805 30.599 29.700 0.157 0.000 0.989 347 E HN 0.187 nan 8.360 nan 0.000 0.432 348 K N 2.271 122.755 120.400 0.139 0.000 2.240 348 K HA 0.394 4.714 4.320 0.001 0.000 0.271 348 K C 0.118 176.691 176.600 -0.045 0.000 1.018 348 K CA -0.643 55.722 56.287 0.131 0.000 0.874 348 K CB 1.296 33.858 32.500 0.103 0.000 1.098 348 K HN 0.116 nan 8.250 nan 0.000 0.458 349 R N 1.542 121.966 120.500 -0.126 0.000 2.867 349 R HA 0.353 4.694 4.340 0.001 0.000 0.268 349 R C -0.772 175.477 176.300 -0.086 0.000 1.014 349 R CA -1.378 54.531 56.100 -0.319 0.000 0.946 349 R CB 0.910 30.604 30.300 -1.010 0.000 1.208 349 R HN 0.424 nan 8.270 nan 0.000 0.477 350 L N 1.339 122.503 121.223 -0.098 0.000 2.540 350 L HA 0.042 4.382 4.340 0.001 0.000 0.276 350 L C -0.544 176.312 176.870 -0.024 0.000 1.212 350 L CA 0.413 55.223 54.840 -0.050 0.000 0.893 350 L CB 0.529 42.544 42.059 -0.075 0.000 1.138 350 L HN 0.262 nan 8.230 nan 0.000 0.491 351 V N 6.521 126.403 119.914 -0.053 0.000 2.385 351 V HA 0.357 4.477 4.120 0.001 0.000 0.269 351 V C -0.137 175.895 176.094 -0.103 0.000 1.043 351 V CA -0.403 61.864 62.300 -0.054 0.000 0.906 351 V CB 1.111 32.869 31.823 -0.108 0.000 0.995 351 V HN 0.546 nan 8.190 nan 0.000 0.467 352 V N 4.791 124.676 119.914 -0.047 0.000 2.525 352 V HA 0.436 4.556 4.120 0.001 0.000 0.299 352 V C -0.164 175.925 176.094 -0.009 0.000 1.034 352 V CA -0.487 61.793 62.300 -0.034 0.000 0.863 352 V CB 1.773 33.560 31.823 -0.060 0.000 0.999 352 V HN 0.952 nan 8.190 nan 0.000 0.423 353 c N 3.619 122.216 118.600 -0.006 0.000 2.401 353 c HA 0.804 5.375 4.570 0.001 0.000 0.356 353 c C 0.120 174.105 174.090 -0.175 0.000 1.192 353 c CA -0.755 55.481 56.329 -0.156 0.000 2.028 353 c CB 1.334 43.653 42.510 -0.319 0.000 2.344 353 c HN 1.016 nan 8.230 nan 0.000 0.525 354 E N 0.505 120.465 120.200 -0.399 0.000 2.238 354 E HA 0.788 5.139 4.350 0.001 0.000 0.267 354 E C -1.665 174.518 176.600 -0.695 0.000 0.887 354 E CA -0.335 55.841 56.400 -0.374 0.000 0.769 354 E CB 1.354 30.911 29.700 -0.239 0.000 1.187 354 E HN 0.511 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.883 119.950 -0.111 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 38.973 39.000 -0.045 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574