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 3ikn_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 -0.001 0.000 1.182 204 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 204 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 205 A N 1.333 124.152 122.820 -0.001 0.000 2.019 205 A HA -0.137 4.184 4.320 0.001 0.000 0.219 205 A C 2.285 179.868 177.584 -0.001 0.000 1.164 205 A CA 2.621 54.657 52.037 -0.001 0.000 0.644 205 A CB -0.486 18.513 19.000 -0.001 0.000 0.805 205 A HN 0.929 nan 8.150 nan 0.000 0.449 206 S N 0.195 115.894 115.700 -0.002 0.000 2.357 206 S HA -0.065 4.406 4.470 0.001 0.000 0.221 206 S C 1.867 176.466 174.600 -0.002 0.000 1.031 206 S CA 1.288 59.487 58.200 -0.002 0.000 0.982 206 S CB -0.764 62.434 63.200 -0.002 0.000 0.853 206 S HN 0.446 nan 8.310 nan 0.000 0.458 207 L N 1.570 122.792 121.223 -0.002 0.000 2.083 207 L HA -0.081 4.259 4.340 0.001 0.000 0.209 207 L C 3.104 179.973 176.870 -0.001 0.000 1.083 207 L CA 1.658 56.497 54.840 -0.002 0.000 0.752 207 L CB -0.581 41.477 42.059 -0.001 0.000 0.899 207 L HN 0.414 nan 8.230 nan 0.000 0.433 208 R N 0.457 120.956 120.500 -0.001 0.000 2.080 208 R HA -0.262 4.079 4.340 0.001 0.000 0.236 208 R C 2.264 178.563 176.300 -0.000 0.000 1.137 208 R CA 2.094 58.194 56.100 -0.000 0.000 0.943 208 R CB -0.296 30.004 30.300 -0.000 0.000 0.846 208 R HN 0.328 nan 8.270 nan 0.000 0.431 209 Q N 0.001 119.800 119.800 -0.001 0.000 2.096 209 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 209 Q C 2.301 178.301 176.000 -0.001 0.000 0.982 209 Q CA 2.206 58.008 55.803 -0.001 0.000 0.850 209 Q CB 0.097 28.834 28.738 -0.002 0.000 0.901 209 Q HN 0.533 nan 8.270 nan 0.000 0.422 210 Q N -0.843 118.956 119.800 -0.002 0.000 2.050 210 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 210 Q C 2.155 178.154 176.000 -0.001 0.000 0.980 210 Q CA 1.656 57.458 55.803 -0.002 0.000 0.840 210 Q CB -0.034 28.702 28.738 -0.003 0.000 0.898 210 Q HN 0.251 nan 8.270 nan 0.000 0.424 211 V N 1.518 121.432 119.914 -0.000 0.000 2.343 211 V HA -0.260 3.860 4.120 0.001 0.000 0.247 211 V C 1.908 178.004 176.094 0.003 0.000 1.051 211 V CA 1.992 64.293 62.300 0.001 0.000 1.036 211 V CB -0.537 31.287 31.823 0.001 0.000 0.654 211 V HN 0.368 nan 8.190 nan 0.000 0.451 212 E N 0.351 120.552 120.200 0.002 0.000 2.106 212 E HA -0.160 4.191 4.350 0.001 0.000 0.192 212 E C 2.331 178.934 176.600 0.004 0.000 0.984 212 E CA 1.204 57.606 56.400 0.004 0.000 0.806 212 E CB -0.327 29.375 29.700 0.003 0.000 0.750 212 E HN 0.614 nan 8.360 nan 0.000 0.458 213 A N 1.385 124.206 122.820 0.002 0.000 1.877 213 A HA -0.151 4.170 4.320 0.001 0.000 0.216 213 A C 2.207 179.793 177.584 0.004 0.000 1.186 213 A CA 1.015 53.052 52.037 0.000 0.000 0.620 213 A CB -0.633 18.366 19.000 -0.003 0.000 0.822 213 A HN 0.127 nan 8.150 nan 0.000 0.443 214 L N -0.742 120.483 121.223 0.004 0.000 2.083 214 L HA -0.262 4.078 4.340 0.001 0.000 0.209 214 L C 2.881 179.758 176.870 0.013 0.000 1.083 214 L CA 1.519 56.363 54.840 0.007 0.000 0.752 214 L CB -0.629 41.432 42.059 0.004 0.000 0.899 214 L HN 0.508 nan 8.230 nan 0.000 0.433 215 Q N -0.309 119.498 119.800 0.013 0.000 2.084 215 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 215 Q C 2.320 178.336 176.000 0.026 0.000 0.978 215 Q CA 1.506 57.319 55.803 0.018 0.000 0.844 215 Q CB -0.417 28.330 28.738 0.014 0.000 0.898 215 Q HN 0.618 nan 8.270 nan 0.000 0.426 216 G N 0.708 109.523 108.800 0.024 0.000 2.402 216 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 216 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 216 G C 1.259 176.191 174.900 0.053 0.000 1.162 216 G CA 0.409 45.529 45.100 0.032 0.000 0.777 216 G HN 0.276 nan 8.290 nan 0.000 0.539 217 Q N -0.180 119.645 119.800 0.041 0.000 2.119 217 Q HA -0.022 4.318 4.340 0.001 0.000 0.201 217 Q C 2.813 178.864 176.000 0.085 0.000 0.972 217 Q CA 1.103 56.941 55.803 0.059 0.000 0.847 217 Q CB -0.168 28.587 28.738 0.028 0.000 0.903 217 Q HN 0.387 nan 8.270 nan 0.000 0.433 218 V N 1.054 121.000 119.914 0.054 0.000 2.358 218 V HA -0.290 3.831 4.120 0.001 0.000 0.246 218 V C 2.323 178.451 176.094 0.057 0.000 1.047 218 V CA 2.043 64.370 62.300 0.045 0.000 1.035 218 V CB -0.580 31.260 31.823 0.028 0.000 0.658 218 V HN 0.402 nan 8.190 nan 0.000 0.452 219 Q N -0.292 119.546 119.800 0.064 0.000 2.096 219 Q HA -0.307 4.034 4.340 0.001 0.000 0.204 219 Q C 2.242 178.289 176.000 0.079 0.000 0.982 219 Q CA 2.404 58.244 55.803 0.063 0.000 0.850 219 Q CB -0.242 28.532 28.738 0.059 0.000 0.901 219 Q HN 0.848 nan 8.270 nan 0.000 0.422 220 H N -0.039 119.046 119.070 0.026 0.000 2.321 220 H HA -0.084 4.473 4.556 0.001 0.000 0.300 220 H C 1.818 177.173 175.328 0.045 0.000 1.087 220 H CA 1.952 58.019 56.048 0.031 0.000 1.319 220 H CB -0.217 29.557 29.762 0.020 0.000 1.379 220 H HN 0.260 nan 8.280 nan 0.000 0.501 221 L N 0.029 121.241 121.223 -0.018 0.000 2.046 221 L HA -0.208 4.133 4.340 0.001 0.000 0.208 221 L C 2.678 179.548 176.870 -0.001 0.000 1.077 221 L CA 1.270 56.077 54.840 -0.055 0.000 0.747 221 L CB -0.435 41.623 42.059 -0.002 0.000 0.896 221 L HN 0.419 nan 8.230 nan 0.000 0.432 222 Q N -0.281 119.539 119.800 0.033 0.000 2.061 222 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 222 Q C 2.412 178.445 176.000 0.055 0.000 0.984 222 Q CA 1.921 57.771 55.803 0.079 0.000 0.846 222 Q CB -0.363 28.407 28.738 0.054 0.000 0.902 222 Q HN 0.574 nan 8.270 nan 0.000 0.421 223 A N 1.043 123.859 122.820 -0.006 0.000 1.873 223 A HA -0.037 4.284 4.320 0.001 0.000 0.215 223 A C 2.346 179.918 177.584 -0.019 0.000 1.186 223 A CA 1.790 53.815 52.037 -0.020 0.000 0.616 223 A CB -0.660 18.323 19.000 -0.028 0.000 0.823 223 A HN 0.375 nan 8.150 nan 0.000 0.442 224 A N -1.282 121.484 122.820 -0.091 0.000 1.898 224 A HA -0.014 4.306 4.320 0.001 0.000 0.216 224 A C 2.023 179.732 177.584 0.209 0.000 1.181 224 A CA 1.626 53.661 52.037 -0.003 0.000 0.620 224 A CB -0.681 18.204 19.000 -0.193 0.000 0.819 224 A HN 0.602 nan 8.150 nan 0.000 0.442 225 F N 1.041 120.982 119.950 -0.015 0.000 2.186 225 F HA -0.089 4.439 4.527 0.001 0.000 0.299 225 F C 2.666 178.505 175.800 0.065 0.000 1.090 225 F CA 1.238 59.255 58.000 0.030 0.000 1.307 225 F CB -0.771 38.218 39.000 -0.019 0.000 1.019 225 F HN 0.257 nan 8.300 nan 0.000 0.489 226 S N -0.346 115.327 115.700 -0.046 0.000 2.370 226 S HA -0.305 4.166 4.470 0.001 0.000 0.226 226 S C 2.196 176.726 174.600 -0.118 0.000 1.033 226 S CA 1.791 59.896 58.200 -0.159 0.000 1.011 226 S CB -0.595 62.561 63.200 -0.074 0.000 0.852 226 S HN 0.698 nan 8.310 nan 0.000 0.457 227 Q N -1.238 118.546 119.800 -0.026 0.000 2.079 227 Q HA -0.128 4.213 4.340 0.001 0.000 0.200 227 Q C 1.726 177.664 176.000 -0.103 0.000 0.974 227 Q CA 1.621 57.387 55.803 -0.062 0.000 0.840 227 Q CB -0.303 28.408 28.738 -0.046 0.000 0.898 227 Q HN 0.742 nan 8.270 nan 0.000 0.430 228 Y N 0.898 121.174 120.300 -0.041 0.000 2.352 228 Y HA -0.130 4.421 4.550 0.001 0.000 0.292 228 Y C 2.105 177.965 175.900 -0.067 0.000 1.136 228 Y CA 1.226 59.324 58.100 -0.004 0.000 1.227 228 Y CB 0.148 38.672 38.460 0.105 0.000 0.991 228 Y HN 0.091 nan 8.280 nan 0.000 0.545 229 K N 0.198 120.534 120.400 -0.108 0.000 2.057 229 K HA -0.188 4.133 4.320 0.001 0.000 0.207 229 K C 1.944 178.493 176.600 -0.085 0.000 1.049 229 K CA 1.593 57.770 56.287 -0.184 0.000 0.931 229 K CB -0.138 32.145 32.500 -0.363 0.000 0.714 229 K HN 0.279 nan 8.250 nan 0.000 0.440 230 K N 0.570 120.915 120.400 -0.092 0.000 2.057 230 K HA -0.100 4.221 4.320 0.001 0.000 0.207 230 K C 2.112 178.700 176.600 -0.020 0.000 1.049 230 K CA 1.207 57.459 56.287 -0.058 0.000 0.931 230 K CB -0.155 32.295 32.500 -0.084 0.000 0.714 230 K HN -0.067 nan 8.250 nan 0.000 0.440 231 V N 1.799 121.676 119.914 -0.061 0.000 2.295 231 V HA -0.272 3.849 4.120 0.001 0.000 0.246 231 V C 2.433 178.567 176.094 0.067 0.000 1.049 231 V CA 2.234 64.515 62.300 -0.031 0.000 1.024 231 V CB -0.517 31.194 31.823 -0.187 0.000 0.648 231 V HN 0.397 nan 8.190 nan 0.000 0.447 232 E N 0.956 121.193 120.200 0.061 0.000 2.058 232 E HA -0.238 4.113 4.350 0.001 0.000 0.194 232 E C 1.931 178.569 176.600 0.064 0.000 0.997 232 E CA 1.834 58.278 56.400 0.073 0.000 0.801 232 E CB -0.621 29.122 29.700 0.073 0.000 0.746 232 E HN 0.574 nan 8.360 nan 0.000 0.450 233 L N -0.347 120.915 121.223 0.064 0.000 2.362 233 L HA -0.000 4.341 4.340 0.001 0.000 0.219 233 L C 0.813 177.750 176.870 0.112 0.000 1.134 233 L CA -0.046 54.837 54.840 0.072 0.000 0.807 233 L CB -0.354 41.741 42.059 0.060 0.000 0.927 233 L HN 0.131 nan 8.230 nan 0.000 0.447 234 F N 2.971 122.914 119.950 -0.011 0.000 2.420 234 F HA 0.309 4.837 4.527 0.002 0.000 0.352 234 F C -1.613 174.186 175.800 -0.003 0.000 1.108 234 F CA -2.491 55.503 58.000 -0.010 0.000 1.162 234 F CB 0.854 39.840 39.000 -0.022 0.000 1.118 234 F HN -0.185 nan 8.300 nan 0.000 0.510 235 P HA 0.172 nan 4.420 nan 0.000 0.291 235 P C -0.537 176.622 177.300 -0.235 0.000 1.388 235 P CA 0.227 62.927 63.100 -0.668 0.000 1.061 235 P CB 0.491 31.581 31.700 -1.017 0.000 1.534 236 N N 0.234 118.844 118.700 -0.150 0.000 2.203 236 N HA 0.165 4.905 4.740 0.001 0.000 0.207 236 N C 0.851 176.361 175.510 0.001 0.000 1.130 236 N CA 0.274 53.283 53.050 -0.069 0.000 0.861 236 N CB 1.248 39.692 38.487 -0.072 0.000 1.005 236 N HN 0.168 nan 8.380 nan 0.000 0.507 237 G N 0.057 108.874 108.800 0.029 0.000 2.537 237 G HA2 0.538 4.498 3.960 0.001 0.000 0.308 237 G HA3 0.538 4.498 3.960 0.001 0.000 0.308 237 G C -1.271 173.689 174.900 0.099 0.000 1.237 237 G CA -0.152 44.996 45.100 0.080 0.000 0.968 237 G HN -0.002 nan 8.290 nan 0.000 0.481 238 Q N -0.338 119.548 119.800 0.143 0.000 2.263 238 Q HA 0.541 4.882 4.340 0.001 0.000 0.262 238 Q C -0.902 175.177 176.000 0.133 0.000 0.984 238 Q CA -0.494 55.398 55.803 0.149 0.000 0.813 238 Q CB 1.987 30.844 28.738 0.199 0.000 1.299 238 Q HN 0.676 nan 8.270 nan 0.000 0.428 239 S N 2.597 118.338 115.700 0.069 0.000 2.541 239 S HA 0.853 5.323 4.470 0.001 0.000 0.283 239 S C -1.407 173.202 174.600 0.015 0.000 1.196 239 S CA -0.417 57.791 58.200 0.014 0.000 1.062 239 S CB 1.206 64.402 63.200 -0.007 0.000 1.009 239 S HN 0.701 nan 8.310 nan 0.000 0.502 240 V N 5.789 125.683 119.914 -0.033 0.000 2.653 240 V HA 0.643 4.763 4.120 0.001 0.000 0.298 240 V C 0.490 176.549 176.094 -0.059 0.000 1.097 240 V CA 0.754 63.042 62.300 -0.019 0.000 0.908 240 V CB 0.484 32.328 31.823 0.035 0.000 1.024 240 V HN 1.560 nan 8.190 nan 0.000 0.435 241 G N 6.262 115.038 108.800 -0.041 0.000 2.583 241 G HA2 -0.241 3.720 3.960 0.001 0.000 0.292 241 G HA3 -0.241 3.720 3.960 0.001 0.000 0.292 241 G C 0.398 175.265 174.900 -0.054 0.000 1.203 241 G CA 0.654 45.726 45.100 -0.047 0.000 0.987 241 G HN 0.895 nan 8.290 nan 0.000 0.554 242 E N 1.123 121.286 120.200 -0.063 0.000 2.474 242 E HA 0.108 4.459 4.350 0.001 0.000 0.195 242 E C 1.093 177.644 176.600 -0.081 0.000 1.039 242 E CA 0.200 56.567 56.400 -0.056 0.000 0.881 242 E CB 0.516 30.191 29.700 -0.043 0.000 0.970 242 E HN 0.491 nan 8.360 nan 0.000 0.486 243 K N 1.302 121.619 120.400 -0.137 0.000 2.110 243 K HA 0.426 4.747 4.320 0.001 0.000 0.263 243 K C -0.688 175.759 176.600 -0.255 0.000 0.975 243 K CA -0.347 55.801 56.287 -0.233 0.000 0.895 243 K CB 0.928 33.201 32.500 -0.379 0.000 1.060 243 K HN -0.140 nan 8.250 nan 0.000 0.448 244 I N 4.266 124.698 120.570 -0.231 0.000 2.447 244 I HA 0.278 4.448 4.170 0.001 0.000 0.287 244 I C -1.083 174.974 176.117 -0.100 0.000 1.023 244 I CA -0.845 60.389 61.300 -0.111 0.000 1.083 244 I CB 1.173 39.202 38.000 0.048 0.000 1.245 244 I HN 0.482 nan 8.210 nan 0.000 0.434 245 F N 5.305 125.302 119.950 0.078 0.000 2.399 245 F HA 0.568 5.095 4.527 0.001 0.000 0.334 245 F C 0.268 176.123 175.800 0.091 0.000 1.097 245 F CA -0.610 57.424 58.000 0.057 0.000 1.076 245 F CB 1.382 40.390 39.000 0.015 0.000 1.162 245 F HN 0.275 nan 8.300 nan 0.000 0.495 246 K N 1.206 121.796 120.400 0.317 0.000 2.535 246 K HA 0.359 4.680 4.320 0.001 0.000 0.251 246 K C -1.047 175.626 176.600 0.121 0.000 0.942 246 K CA -0.489 55.925 56.287 0.211 0.000 0.798 246 K CB 1.956 34.606 32.500 0.250 0.000 1.267 246 K HN 0.687 nan 8.250 nan 0.000 0.434 247 T N 1.745 116.316 114.554 0.029 0.000 2.907 247 T HA 0.461 4.811 4.350 0.001 0.000 0.284 247 T C 0.939 175.564 174.700 -0.125 0.000 1.004 247 T CA 0.048 62.111 62.100 -0.062 0.000 1.063 247 T CB 1.320 70.137 68.868 -0.086 0.000 0.992 247 T HN 0.652 nan 8.240 nan 0.000 0.483 248 A N 2.370 125.020 122.820 -0.283 0.000 2.123 248 A HA 0.440 4.761 4.320 0.001 0.000 0.214 248 A C 1.851 179.149 177.584 -0.477 0.000 1.152 248 A CA 1.022 52.777 52.037 -0.469 0.000 0.728 248 A CB -0.871 17.543 19.000 -0.978 0.000 0.814 248 A HN 1.843 nan 8.150 nan 0.000 0.464 249 G N -2.088 106.495 108.800 -0.362 0.000 2.175 249 G HA2 -0.224 3.737 3.960 0.001 0.000 0.244 249 G HA3 -0.224 3.737 3.960 0.001 0.000 0.244 249 G C 0.086 174.961 174.900 -0.041 0.000 0.982 249 G CA 0.465 45.475 45.100 -0.150 0.000 0.641 249 G HN 1.331 nan 8.290 nan 0.000 0.527 250 F N -0.727 119.229 119.950 0.010 0.000 2.675 250 F HA 0.868 5.395 4.527 0.000 0.000 0.324 250 F C 0.055 175.865 175.800 0.017 0.000 1.106 250 F CA -1.618 56.388 58.000 0.011 0.000 0.970 250 F CB 1.007 40.015 39.000 0.014 0.000 1.385 250 F HN 0.592 nan 8.300 nan 0.000 0.489 251 V N -0.467 119.656 119.914 0.350 0.000 2.713 251 V HA 0.869 4.990 4.120 0.001 0.000 0.307 251 V C -0.791 175.487 176.094 0.307 0.000 1.052 251 V CA -0.737 61.701 62.300 0.230 0.000 0.967 251 V CB 1.583 33.476 31.823 0.116 0.000 1.019 251 V HN 0.881 nan 8.190 nan 0.000 0.459 252 K N 2.282 122.838 120.400 0.261 0.000 2.579 252 K HA 0.572 4.892 4.320 0.001 0.000 0.284 252 K C -3.120 173.664 176.600 0.307 0.000 0.990 252 K CA -1.662 54.775 56.287 0.251 0.000 0.880 252 K CB 2.348 35.005 32.500 0.261 0.000 1.488 252 K HN 0.443 nan 8.250 nan 0.000 0.425 253 P HA 0.179 nan 4.420 nan 0.000 0.274 253 P C 0.607 178.022 177.300 0.191 0.000 1.246 253 P CA -0.423 62.860 63.100 0.305 0.000 0.795 253 P CB 0.350 32.156 31.700 0.176 0.000 1.006 254 F N 1.443 121.267 119.950 -0.209 0.000 2.063 254 F HA -0.295 4.233 4.527 0.001 0.000 0.298 254 F C 2.014 177.667 175.800 -0.246 0.000 1.109 254 F CA 2.460 60.100 58.000 -0.599 0.000 1.212 254 F CB -1.210 37.279 39.000 -0.852 0.000 0.973 254 F HN 0.209 nan 8.300 nan 0.000 0.480 255 T N -0.040 114.437 114.554 -0.128 0.000 2.684 255 T HA -0.213 4.137 4.350 0.001 0.000 0.267 255 T C 1.619 176.205 174.700 -0.190 0.000 1.036 255 T CA 1.819 63.815 62.100 -0.173 0.000 1.148 255 T CB -0.328 68.540 68.868 0.000 0.000 0.863 255 T HN 0.230 nan 8.240 nan 0.000 0.436 256 E N 1.260 121.407 120.200 -0.088 0.000 2.051 256 E HA 0.045 4.395 4.350 0.001 0.000 0.192 256 E C 2.421 178.986 176.600 -0.058 0.000 0.991 256 E CA 1.141 57.519 56.400 -0.037 0.000 0.799 256 E CB -0.651 29.068 29.700 0.033 0.000 0.748 256 E HN 0.484 nan 8.360 nan 0.000 0.449 257 A N 0.754 123.523 122.820 -0.086 0.000 1.883 257 A HA -0.319 4.002 4.320 0.001 0.000 0.217 257 A C 2.210 179.669 177.584 -0.207 0.000 1.186 257 A CA 1.984 53.969 52.037 -0.085 0.000 0.624 257 A CB -0.684 18.295 19.000 -0.034 0.000 0.822 257 A HN 0.316 nan 8.150 nan 0.000 0.444 258 Q N -1.036 118.504 119.800 -0.434 0.000 2.096 258 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 258 Q C 2.003 177.869 176.000 -0.224 0.000 0.982 258 Q CA 1.768 57.306 55.803 -0.441 0.000 0.850 258 Q CB -0.244 28.055 28.738 -0.732 0.000 0.901 258 Q HN 0.525 nan 8.270 nan 0.000 0.422 259 L N 0.585 121.706 121.223 -0.170 0.000 2.046 259 L HA -0.150 4.191 4.340 0.001 0.000 0.208 259 L C 2.072 178.918 176.870 -0.040 0.000 1.077 259 L CA 1.492 56.282 54.840 -0.084 0.000 0.747 259 L CB -0.482 41.543 42.059 -0.056 0.000 0.896 259 L HN 0.314 nan 8.230 nan 0.000 0.432 260 L N -1.630 119.580 121.223 -0.023 0.000 2.012 260 L HA -0.321 4.020 4.340 0.001 0.000 0.210 260 L C 2.577 179.462 176.870 0.025 0.000 1.073 260 L CA 1.659 56.517 54.840 0.030 0.000 0.748 260 L CB -0.666 41.438 42.059 0.075 0.000 0.891 260 L HN 0.402 nan 8.230 nan 0.000 0.431 261 c N -0.814 117.767 118.600 -0.032 0.000 2.446 261 c HA -0.141 4.430 4.570 0.001 0.000 0.277 261 c C 3.061 177.122 174.090 -0.047 0.000 1.275 261 c CA 1.331 57.622 56.329 -0.063 0.000 1.727 261 c CB -1.083 41.336 42.510 -0.153 0.000 2.010 261 c HN 0.674 nan 8.230 nan 0.000 0.486 262 T N -0.397 114.125 114.554 -0.053 0.000 2.746 262 T HA -0.227 4.123 4.350 0.001 0.000 0.267 262 T C 1.602 176.309 174.700 0.012 0.000 1.039 262 T CA 1.424 63.506 62.100 -0.030 0.000 1.142 262 T CB -0.538 68.305 68.868 -0.040 0.000 0.866 262 T HN 0.645 nan 8.240 nan 0.000 0.444 263 Q N 1.050 120.862 119.800 0.020 0.000 2.224 263 Q HA 0.168 4.509 4.340 0.001 0.000 0.203 263 Q C 2.472 178.513 176.000 0.069 0.000 0.970 263 Q CA 1.149 56.974 55.803 0.036 0.000 0.865 263 Q CB -0.316 28.440 28.738 0.031 0.000 0.922 263 Q HN 0.747 nan 8.270 nan 0.000 0.445 264 A N 0.002 122.888 122.820 0.110 0.000 2.238 264 A HA 0.292 4.613 4.320 0.001 0.000 0.208 264 A C 1.429 179.169 177.584 0.259 0.000 1.177 264 A CA 0.774 52.923 52.037 0.187 0.000 0.804 264 A CB -0.166 19.009 19.000 0.290 0.000 0.823 264 A HN 0.443 nan 8.150 nan 0.000 0.482 265 G N -2.688 106.219 108.800 0.177 0.000 2.141 265 G HA2 0.034 3.995 3.960 0.001 0.000 0.231 265 G HA3 0.034 3.995 3.960 0.001 0.000 0.231 265 G C 0.674 175.681 174.900 0.178 0.000 0.984 265 G CA 0.362 45.563 45.100 0.169 0.000 0.660 265 G HN 1.425 nan 8.290 nan 0.000 0.525 266 G N -0.911 107.921 108.800 0.054 0.000 3.264 266 G HA2 0.903 4.864 3.960 0.001 0.000 0.168 266 G HA3 0.903 4.864 3.960 0.001 0.000 0.168 266 G C -0.399 174.362 174.900 -0.231 0.000 1.145 266 G CA 0.555 45.499 45.100 -0.260 0.000 0.855 266 G HN 1.365 nan 8.290 nan 0.000 0.629 267 Q N -1.502 118.104 119.800 -0.324 0.000 2.687 267 Q HA 0.534 4.875 4.340 0.001 0.000 0.295 267 Q C -1.356 174.534 176.000 -0.184 0.000 0.920 267 Q CA -0.938 54.753 55.803 -0.187 0.000 0.766 267 Q CB 1.212 29.888 28.738 -0.104 0.000 1.467 267 Q HN 0.413 nan 8.270 nan 0.000 0.415 268 L N 1.589 122.746 121.223 -0.111 0.000 2.483 268 L HA 0.329 4.670 4.340 0.001 0.000 0.276 268 L C 0.507 177.377 176.870 0.000 0.000 1.213 268 L CA 0.092 54.893 54.840 -0.065 0.000 0.843 268 L CB 0.436 42.471 42.059 -0.040 0.000 1.107 268 L HN 0.884 nan 8.230 nan 0.000 0.487 269 A N 2.579 125.418 122.820 0.033 0.000 2.580 269 A HA 0.127 4.447 4.320 0.001 0.000 0.244 269 A C 0.324 177.976 177.584 0.114 0.000 1.045 269 A CA 0.313 52.432 52.037 0.137 0.000 0.761 269 A CB -0.177 18.788 19.000 -0.059 0.000 0.962 269 A HN 0.649 nan 8.150 nan 0.000 0.512 270 S N 5.162 121.001 115.700 0.232 0.000 2.112 270 S HA 0.338 4.809 4.470 0.001 0.000 0.151 270 S C -2.773 171.990 174.600 0.272 0.000 1.723 270 S CA -0.797 57.527 58.200 0.206 0.000 1.263 270 S CB 0.784 64.080 63.200 0.160 0.000 1.194 270 S HN 0.717 nan 8.310 nan 0.000 0.419 271 P HA 0.148 nan 4.420 nan 0.000 0.262 271 P C -0.171 177.339 177.300 0.350 0.000 1.199 271 P CA -0.065 63.245 63.100 0.349 0.000 0.763 271 P CB 0.620 32.527 31.700 0.344 0.000 0.790 272 R N 1.295 121.892 120.500 0.161 0.000 2.432 272 R HA 0.203 4.544 4.340 0.001 0.000 0.260 272 R C 0.577 176.848 176.300 -0.047 0.000 0.935 272 R CA 0.012 56.197 56.100 0.143 0.000 1.080 272 R CB 0.357 30.680 30.300 0.039 0.000 1.155 272 R HN 0.630 nan 8.270 nan 0.000 0.531 273 S N -2.376 113.087 115.700 -0.396 0.000 2.588 273 S HA 0.479 4.950 4.470 0.001 0.000 0.269 273 S C 0.469 174.436 174.600 -1.055 0.000 1.157 273 S CA -0.469 57.349 58.200 -0.636 0.000 0.824 273 S CB 1.536 64.591 63.200 -0.242 0.000 1.126 273 S HN -0.036 nan 8.310 nan 0.000 0.464 274 A N 1.072 123.413 122.820 -0.798 0.000 1.972 274 A HA 0.282 4.603 4.320 0.001 0.000 0.219 274 A C 2.270 179.734 177.584 -0.201 0.000 1.169 274 A CA 2.016 53.805 52.037 -0.413 0.000 0.635 274 A CB -1.556 17.405 19.000 -0.065 0.000 0.810 274 A HN 1.576 nan 8.150 nan 0.000 0.446 275 A N -0.063 122.662 122.820 -0.158 0.000 1.877 275 A HA -0.169 4.152 4.320 0.001 0.000 0.216 275 A C 1.936 179.509 177.584 -0.018 0.000 1.186 275 A CA 1.577 53.576 52.037 -0.063 0.000 0.620 275 A CB -0.500 18.470 19.000 -0.049 0.000 0.822 275 A HN 0.626 nan 8.150 nan 0.000 0.443 276 E N -0.652 119.529 120.200 -0.031 0.000 2.106 276 E HA -0.193 4.158 4.350 0.001 0.000 0.192 276 E C 1.902 178.598 176.600 0.160 0.000 0.984 276 E CA 1.148 57.628 56.400 0.134 0.000 0.806 276 E CB -0.232 29.557 29.700 0.147 0.000 0.750 276 E HN 0.681 nan 8.360 nan 0.000 0.458 277 N N 0.778 119.493 118.700 0.024 0.000 2.188 277 N HA -0.128 4.612 4.740 0.001 0.000 0.184 277 N C 1.670 177.216 175.510 0.059 0.000 1.018 277 N CA 1.323 54.429 53.050 0.094 0.000 0.858 277 N CB -0.024 38.584 38.487 0.202 0.000 0.989 277 N HN 0.130 nan 8.380 nan 0.000 0.426 278 A N 0.164 123.007 122.820 0.040 0.000 1.930 278 A HA 0.078 4.399 4.320 0.001 0.000 0.217 278 A C 2.287 179.894 177.584 0.039 0.000 1.175 278 A CA 1.689 53.748 52.037 0.037 0.000 0.627 278 A CB -1.089 17.927 19.000 0.027 0.000 0.815 278 A HN 0.409 nan 8.150 nan 0.000 0.443 279 A N -0.452 122.411 122.820 0.072 0.000 1.898 279 A HA -0.012 4.309 4.320 0.001 0.000 0.216 279 A C 2.118 179.727 177.584 0.041 0.000 1.181 279 A CA 1.678 53.780 52.037 0.110 0.000 0.620 279 A CB -0.614 18.519 19.000 0.222 0.000 0.819 279 A HN 0.692 nan 8.150 nan 0.000 0.442 280 L N -0.130 121.025 121.223 -0.114 0.000 2.083 280 L HA -0.189 4.152 4.340 0.001 0.000 0.209 280 L C 2.468 179.220 176.870 -0.197 0.000 1.083 280 L CA 2.567 57.141 54.840 -0.444 0.000 0.752 280 L CB -0.706 40.887 42.059 -0.778 0.000 0.899 280 L HN 0.602 nan 8.230 nan 0.000 0.433 281 Q N -0.946 118.804 119.800 -0.083 0.000 2.096 281 Q HA -0.274 4.067 4.340 0.001 0.000 0.204 281 Q C 2.176 178.167 176.000 -0.015 0.000 0.982 281 Q CA 2.056 57.843 55.803 -0.025 0.000 0.850 281 Q CB -0.116 28.636 28.738 0.023 0.000 0.901 281 Q HN 0.684 nan 8.270 nan 0.000 0.422 282 Q N -0.070 119.728 119.800 -0.003 0.000 2.096 282 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 282 Q C 2.151 178.152 176.000 0.002 0.000 0.982 282 Q CA 1.387 57.196 55.803 0.011 0.000 0.850 282 Q CB -0.141 28.614 28.738 0.028 0.000 0.901 282 Q HN 0.313 nan 8.270 nan 0.000 0.422 283 L N -0.022 121.191 121.223 -0.016 0.000 2.056 283 L HA -0.117 4.224 4.340 0.001 0.000 0.207 283 L C 2.100 178.946 176.870 -0.039 0.000 1.078 283 L CA 1.308 56.133 54.840 -0.023 0.000 0.749 283 L CB -0.364 41.675 42.059 -0.033 0.000 0.901 283 L HN -0.020 nan 8.230 nan 0.000 0.433 284 V N -1.318 118.562 119.914 -0.057 0.000 2.407 284 V HA -0.253 3.868 4.120 0.001 0.000 0.248 284 V C 2.482 178.566 176.094 -0.017 0.000 1.055 284 V CA 1.545 63.818 62.300 -0.047 0.000 1.049 284 V CB -0.433 31.359 31.823 -0.051 0.000 0.662 284 V HN 0.315 nan 8.190 nan 0.000 0.455 285 V N 0.311 120.222 119.914 -0.005 0.000 2.358 285 V HA -0.237 3.884 4.120 0.001 0.000 0.246 285 V C 2.716 178.812 176.094 0.003 0.000 1.047 285 V CA 1.932 64.235 62.300 0.006 0.000 1.035 285 V CB -1.078 30.753 31.823 0.013 0.000 0.658 285 V HN 0.559 nan 8.190 nan 0.000 0.452 286 A N -0.553 122.267 122.820 0.000 0.000 1.940 286 A HA -0.200 4.121 4.320 0.001 0.000 0.219 286 A C 2.192 179.771 177.584 -0.009 0.000 1.176 286 A CA 1.645 53.682 52.037 0.001 0.000 0.631 286 A CB -0.302 18.699 19.000 0.002 0.000 0.814 286 A HN 0.412 nan 8.150 nan 0.000 0.446 287 K N -1.308 119.082 120.400 -0.017 0.000 2.379 287 K HA 0.014 4.335 4.320 0.001 0.000 0.194 287 K C 0.426 177.019 176.600 -0.012 0.000 1.031 287 K CA 0.519 56.794 56.287 -0.020 0.000 1.037 287 K CB -0.311 32.168 32.500 -0.034 0.000 0.824 287 K HN 0.529 nan 8.250 nan 0.000 0.516 288 N N 2.099 120.795 118.700 -0.007 0.000 2.727 288 N HA -0.179 4.561 4.740 0.001 0.000 0.249 288 N C -1.415 174.095 175.510 -0.001 0.000 1.048 288 N CA 0.658 53.708 53.050 -0.000 0.000 0.714 288 N CB -0.588 37.900 38.487 0.000 0.000 0.959 288 N HN 0.155 nan 8.380 nan 0.000 0.544 289 E N -0.608 119.589 120.200 -0.006 0.000 2.287 289 E HA 0.460 4.811 4.350 0.001 0.000 0.274 289 E C -0.457 176.131 176.600 -0.021 0.000 0.896 289 E CA -0.401 55.993 56.400 -0.011 0.000 0.788 289 E CB 1.358 31.047 29.700 -0.019 0.000 1.244 289 E HN 0.394 nan 8.360 nan 0.000 0.408 290 A N 2.225 125.043 122.820 -0.002 0.000 2.531 290 A HA 0.472 4.793 4.320 0.001 0.000 0.236 290 A C 0.057 177.563 177.584 -0.130 0.000 1.062 290 A CA 0.562 52.587 52.037 -0.020 0.000 0.760 290 A CB 0.306 19.339 19.000 0.055 0.000 0.995 290 A HN 0.574 nan 8.150 nan 0.000 0.501 291 A N 1.381 124.100 122.820 -0.168 0.000 2.384 291 A HA 0.772 5.093 4.320 0.001 0.000 0.312 291 A C -0.704 176.760 177.584 -0.200 0.000 1.113 291 A CA -0.572 51.356 52.037 -0.183 0.000 0.779 291 A CB 0.581 19.501 19.000 -0.133 0.000 1.307 291 A HN 0.659 nan 8.150 nan 0.000 0.436 292 F N 0.614 120.519 119.950 -0.075 0.000 2.389 292 F HA 0.498 5.027 4.527 0.003 0.000 0.337 292 F C 0.568 176.304 175.800 -0.105 0.000 1.112 292 F CA -0.190 57.783 58.000 -0.046 0.000 1.192 292 F CB 0.853 39.910 39.000 0.096 0.000 1.185 292 F HN 0.357 nan 8.300 nan 0.000 0.552 293 L N 1.324 122.608 121.223 0.102 0.000 2.376 293 L HA 0.334 4.675 4.340 0.001 0.000 0.267 293 L C 1.252 178.182 176.870 0.099 0.000 1.035 293 L CA -0.444 54.349 54.840 -0.078 0.000 0.800 293 L CB 1.414 43.219 42.059 -0.423 0.000 1.290 293 L HN 0.685 nan 8.230 nan 0.000 0.462 294 S N -0.700 115.051 115.700 0.085 0.000 2.470 294 S HA 0.066 4.537 4.470 0.001 0.000 0.225 294 S C 0.610 175.340 174.600 0.218 0.000 1.006 294 S CA -0.027 58.291 58.200 0.196 0.000 0.934 294 S CB -0.122 63.172 63.200 0.157 0.000 0.778 294 S HN 0.415 nan 8.310 nan 0.000 0.517 295 M N 2.959 122.616 119.600 0.095 0.000 2.233 295 M HA 0.466 4.947 4.480 0.001 0.000 0.350 295 M C 0.347 176.715 176.300 0.113 0.000 1.176 295 M CA 0.319 55.664 55.300 0.076 0.000 1.150 295 M CB 1.082 33.674 32.600 -0.013 0.000 1.530 295 M HN 0.393 nan 8.290 nan 0.000 0.459 296 T N -2.384 112.217 114.554 0.078 0.000 2.843 296 T HA 0.609 4.960 4.350 0.001 0.000 0.302 296 T C -1.009 173.466 174.700 -0.375 0.000 1.232 296 T CA -0.963 61.078 62.100 -0.097 0.000 1.009 296 T CB 1.612 70.298 68.868 -0.303 0.000 1.254 296 T HN 0.752 nan 8.240 nan 0.000 0.504 297 D N 0.235 120.168 120.400 -0.777 0.000 2.891 297 D HA 0.257 4.898 4.640 0.001 0.000 0.312 297 D C 0.784 176.829 176.300 -0.425 0.000 1.354 297 D CA -0.514 53.019 54.000 -0.778 0.000 0.838 297 D CB 0.165 40.160 40.800 -1.341 0.000 1.117 297 D HN 0.345 nan 8.370 nan 0.000 0.473 298 S N 0.348 115.871 115.700 -0.296 0.000 2.406 298 S HA -0.116 4.355 4.470 0.001 0.000 0.228 298 S C 1.654 176.171 174.600 -0.139 0.000 1.020 298 S CA 0.733 58.817 58.200 -0.193 0.000 0.965 298 S CB 0.233 63.341 63.200 -0.154 0.000 0.798 298 S HN 0.430 nan 8.310 nan 0.000 0.488 299 K N 0.710 121.032 120.400 -0.129 0.000 2.007 299 K HA 0.004 4.325 4.320 0.001 0.000 0.206 299 K C -0.302 176.243 176.600 -0.092 0.000 1.047 299 K CA 1.031 57.266 56.287 -0.087 0.000 0.937 299 K CB 0.163 32.624 32.500 -0.064 0.000 0.718 299 K HN 0.152 nan 8.250 nan 0.000 0.438 300 T N 1.533 116.015 114.554 -0.120 0.000 2.906 300 T HA 0.095 4.446 4.350 0.001 0.000 0.302 300 T C -1.535 173.072 174.700 -0.155 0.000 1.002 300 T CA -0.649 61.386 62.100 -0.108 0.000 0.988 300 T CB 1.592 70.414 68.868 -0.076 0.000 0.972 300 T HN 0.140 nan 8.240 nan 0.000 0.447 301 E N 1.936 122.051 120.200 -0.141 0.000 2.652 301 E HA 0.306 4.657 4.350 0.001 0.000 0.255 301 E C 1.396 177.912 176.600 -0.140 0.000 0.952 301 E CA 1.723 58.027 56.400 -0.159 0.000 0.947 301 E CB -0.321 29.316 29.700 -0.105 0.000 0.912 301 E HN 0.922 nan 8.360 nan 0.000 0.489 302 G N 4.380 113.075 108.800 -0.176 0.000 2.217 302 G HA2 -0.288 3.673 3.960 0.001 0.000 0.246 302 G HA3 -0.288 3.673 3.960 0.001 0.000 0.246 302 G C -0.065 174.818 174.900 -0.028 0.000 0.990 302 G CA 0.347 45.405 45.100 -0.069 0.000 0.627 302 G HN 0.493 nan 8.290 nan 0.000 0.522 303 K N 0.591 120.913 120.400 -0.130 0.000 2.473 303 K HA 0.522 4.843 4.320 0.001 0.000 0.246 303 K C -0.788 175.737 176.600 -0.124 0.000 1.011 303 K CA -0.640 55.619 56.287 -0.047 0.000 0.984 303 K CB 0.643 33.116 32.500 -0.045 0.000 1.250 303 K HN 0.096 nan 8.250 nan 0.000 0.454 304 F N 1.726 121.689 119.950 0.021 0.000 2.443 304 F HA 0.136 4.664 4.527 0.002 0.000 0.353 304 F C 1.356 177.118 175.800 -0.063 0.000 1.101 304 F CA 0.160 58.169 58.000 0.015 0.000 1.226 304 F CB 1.100 40.182 39.000 0.137 0.000 1.140 304 F HN 0.393 nan 8.300 nan 0.000 0.557 305 T N -0.145 114.419 114.554 0.017 0.000 2.901 305 T HA 0.581 4.932 4.350 0.001 0.000 0.293 305 T C -0.883 173.758 174.700 -0.097 0.000 1.084 305 T CA -0.893 61.165 62.100 -0.071 0.000 1.008 305 T CB 1.080 69.948 68.868 0.000 0.000 1.170 305 T HN 0.242 nan 8.240 nan 0.000 0.509 306 Y N 0.815 121.180 120.300 0.108 0.000 2.295 306 Y HA 0.361 4.912 4.550 0.000 0.000 0.331 306 Y C -1.356 174.587 175.900 0.070 0.000 1.311 306 Y CA -1.962 56.192 58.100 0.090 0.000 1.430 306 Y CB 0.037 38.544 38.460 0.079 0.000 1.339 306 Y HN 0.445 nan 8.280 nan 0.000 0.552 307 P HA -0.154 nan 4.420 nan 0.000 0.222 307 P C 1.024 178.393 177.300 0.114 0.000 1.142 307 P CA 2.073 65.259 63.100 0.145 0.000 0.788 307 P CB -0.050 31.716 31.700 0.109 0.000 0.767 308 T N -6.254 108.384 114.554 0.140 0.000 3.100 308 T HA 0.315 4.665 4.350 0.001 0.000 0.253 308 T C 1.609 176.370 174.700 0.102 0.000 1.118 308 T CA 0.610 62.770 62.100 0.100 0.000 1.058 308 T CB -0.463 68.454 68.868 0.083 0.000 0.953 308 T HN 0.213 nan 8.240 nan 0.000 0.515 309 G N 1.367 110.241 108.800 0.124 0.000 2.213 309 G HA2 -0.249 3.712 3.960 0.001 0.000 0.236 309 G HA3 -0.249 3.712 3.960 0.001 0.000 0.236 309 G C -0.112 174.857 174.900 0.115 0.000 0.991 309 G CA 0.102 45.257 45.100 0.092 0.000 0.629 309 G HN 0.902 nan 8.290 nan 0.000 0.517 310 E N 1.416 121.728 120.200 0.187 0.000 2.373 310 E HA 0.515 4.866 4.350 0.001 0.000 0.267 310 E C 0.460 177.200 176.600 0.233 0.000 1.032 310 E CA 0.083 56.620 56.400 0.228 0.000 0.889 310 E CB 0.409 30.279 29.700 0.284 0.000 0.984 310 E HN 0.199 nan 8.360 nan 0.000 0.425 311 S N 3.050 118.849 115.700 0.166 0.000 2.593 311 S HA 0.167 4.638 4.470 0.001 0.000 0.269 311 S C 0.281 174.957 174.600 0.127 0.000 1.334 311 S CA -0.679 57.581 58.200 0.100 0.000 1.015 311 S CB 0.423 63.682 63.200 0.099 0.000 0.912 311 S HN 0.428 nan 8.310 nan 0.000 0.541 312 L N 2.139 123.358 121.223 -0.006 0.000 2.525 312 L HA 0.044 4.385 4.340 0.001 0.000 0.278 312 L C 1.295 178.312 176.870 0.246 0.000 1.218 312 L CA -0.260 54.600 54.840 0.034 0.000 0.878 312 L CB 0.114 42.198 42.059 0.042 0.000 1.127 312 L HN 0.649 nan 8.230 nan 0.000 0.492 313 V N 0.511 120.668 119.914 0.405 0.000 3.578 313 V HA 0.241 4.362 4.120 0.001 0.000 0.290 313 V C -0.220 176.053 176.094 0.299 0.000 1.376 313 V CA -0.089 62.389 62.300 0.296 0.000 1.083 313 V CB -0.471 31.511 31.823 0.265 0.000 0.911 313 V HN 0.714 nan 8.190 nan 0.000 0.433 314 Y N 0.580 120.973 120.300 0.155 0.000 2.565 314 Y HA 0.652 5.203 4.550 0.001 0.000 0.330 314 Y C -0.926 174.910 175.900 -0.108 0.000 1.150 314 Y CA -0.066 58.051 58.100 0.029 0.000 1.055 314 Y CB 1.670 40.167 38.460 0.063 0.000 1.337 314 Y HN 0.255 nan 8.280 nan 0.000 0.457 315 S N 3.145 117.989 115.700 -1.427 0.000 2.565 315 S HA 0.498 4.969 4.470 0.001 0.000 0.269 315 S C -1.744 171.567 174.600 -2.148 0.000 1.153 315 S CA -0.904 56.162 58.200 -1.890 0.000 0.835 315 S CB 1.863 64.434 63.200 -1.049 0.000 1.122 315 S HN 0.718 nan 8.310 nan 0.000 0.462 316 N N 0.309 117.489 118.700 -2.533 0.000 2.646 316 N HA 0.316 5.057 4.740 0.001 0.000 0.296 316 N C -1.738 173.185 175.510 -0.979 0.000 1.886 316 N CA -0.506 51.675 53.050 -1.448 0.000 0.855 316 N CB 0.097 37.914 38.487 -1.116 0.000 1.336 316 N HN 0.717 nan 8.380 nan 0.000 0.496 317 W N 1.682 122.638 121.300 -0.573 0.000 2.223 317 W HA 0.396 5.056 4.660 0.000 0.000 0.334 317 W C 1.133 177.576 176.519 -0.127 0.000 1.334 317 W CA -0.718 56.486 57.345 -0.235 0.000 1.246 317 W CB 0.502 29.850 29.460 -0.187 0.000 1.184 317 W HN 0.198 nan 8.180 nan 0.000 0.563 318 A N 5.090 128.071 122.820 0.268 0.000 2.406 318 A HA 0.339 4.660 4.320 0.001 0.000 0.243 318 A C -2.170 175.503 177.584 0.148 0.000 1.082 318 A CA -1.275 50.883 52.037 0.201 0.000 0.786 318 A CB -0.476 18.702 19.000 0.296 0.000 1.029 318 A HN 0.420 nan 8.150 nan 0.000 0.495 319 P HA 0.214 nan 4.420 nan 0.000 0.262 319 P C 1.019 178.341 177.300 0.035 0.000 1.182 319 P CA 2.022 65.151 63.100 0.048 0.000 0.761 319 P CB 0.494 32.214 31.700 0.033 0.000 0.795 320 G N 1.367 110.166 108.800 -0.003 0.000 2.205 320 G HA2 -0.201 3.760 3.960 0.001 0.000 0.261 320 G HA3 -0.201 3.760 3.960 0.001 0.000 0.261 320 G C 0.115 174.975 174.900 -0.068 0.000 0.980 320 G CA -0.189 44.894 45.100 -0.029 0.000 0.632 320 G HN 0.524 nan 8.290 nan 0.000 0.533 321 E N 1.378 121.539 120.200 -0.065 0.000 2.248 321 E HA 0.486 4.837 4.350 0.001 0.000 0.272 321 E C -2.324 173.920 176.600 -0.594 0.000 1.008 321 E CA -1.875 54.424 56.400 -0.168 0.000 0.856 321 E CB 1.734 31.479 29.700 0.075 0.000 1.120 321 E HN 0.272 nan 8.360 nan 0.000 0.397 322 P HA 0.133 nan 4.420 nan 0.000 0.279 322 P C -0.060 177.069 177.300 -0.285 0.000 1.239 322 P CA -0.256 62.449 63.100 -0.658 0.000 0.789 322 P CB 0.695 31.846 31.700 -0.915 0.000 0.933 323 N N 0.459 119.083 118.700 -0.126 0.000 2.159 323 N HA -0.008 4.733 4.740 0.001 0.000 0.217 323 N C 0.063 175.558 175.510 -0.024 0.000 1.223 323 N CA -0.199 52.812 53.050 -0.066 0.000 0.896 323 N CB -0.749 37.716 38.487 -0.037 0.000 1.064 323 N HN 0.274 nan 8.380 nan 0.000 0.518 324 D N 0.877 121.279 120.400 0.002 0.000 2.704 324 D HA -0.252 4.389 4.640 0.001 0.000 0.232 324 D C -0.993 175.315 176.300 0.014 0.000 1.183 324 D CA 0.717 54.729 54.000 0.020 0.000 0.647 324 D CB -1.344 39.456 40.800 -0.000 0.000 1.013 324 D HN 0.497 nan 8.370 nan 0.000 0.415 325 D N -0.418 119.997 120.400 0.024 0.000 2.531 325 D HA 0.346 4.986 4.640 0.001 0.000 0.239 325 D C 1.693 178.006 176.300 0.022 0.000 1.144 325 D CA 1.922 55.936 54.000 0.024 0.000 0.869 325 D CB 0.063 40.885 40.800 0.037 0.000 1.160 325 D HN 0.530 nan 8.370 nan 0.000 0.484 326 G N 2.643 111.452 108.800 0.014 0.000 2.168 326 G HA2 -0.213 3.748 3.960 0.001 0.000 0.263 326 G HA3 -0.213 3.748 3.960 0.001 0.000 0.263 326 G C 1.056 175.960 174.900 0.007 0.000 0.977 326 G CA 0.503 45.610 45.100 0.012 0.000 0.659 326 G HN 1.643 nan 8.290 nan 0.000 0.533 327 G N -1.166 107.636 108.800 0.003 0.000 2.198 327 G HA2 0.096 4.057 3.960 0.001 0.000 0.260 327 G HA3 0.096 4.057 3.960 0.001 0.000 0.260 327 G C 0.673 175.569 174.900 -0.005 0.000 1.025 327 G CA 1.575 46.673 45.100 -0.005 0.000 0.769 327 G HN 2.426 nan 8.290 nan 0.000 0.507 328 S N -1.536 114.167 115.700 0.005 0.000 2.828 328 S HA 0.475 4.946 4.470 0.001 0.000 0.240 328 S C -0.394 174.217 174.600 0.018 0.000 0.912 328 S CA -0.337 57.866 58.200 0.005 0.000 1.100 328 S CB 0.544 63.750 63.200 0.010 0.000 1.271 328 S HN 0.427 nan 8.310 nan 0.000 0.476 329 E N 1.073 121.289 120.200 0.027 0.000 2.207 329 E HA 0.335 4.686 4.350 0.001 0.000 0.250 329 E C -0.985 175.656 176.600 0.067 0.000 0.890 329 E CA -0.485 55.953 56.400 0.062 0.000 0.749 329 E CB 1.185 30.942 29.700 0.094 0.000 1.193 329 E HN 0.159 nan 8.360 nan 0.000 0.423 330 D N 0.993 121.396 120.400 0.005 0.000 2.433 330 D HA 0.106 4.747 4.640 0.001 0.000 0.211 330 D C 0.012 176.282 176.300 -0.050 0.000 1.114 330 D CA 0.100 54.052 54.000 -0.080 0.000 0.837 330 D CB 0.419 41.108 40.800 -0.185 0.000 0.984 330 D HN 0.253 nan 8.370 nan 0.000 0.505 331 c N 0.031 118.627 118.600 -0.007 0.000 2.423 331 c HA 0.741 5.312 4.570 0.001 0.000 0.378 331 c C 0.101 174.302 174.090 0.185 0.000 1.244 331 c CA -0.643 55.633 56.329 -0.087 0.000 1.978 331 c CB 2.078 44.382 42.510 -0.343 0.000 2.252 331 c HN -0.087 nan 8.230 nan 0.000 0.526 332 V N 1.453 121.452 119.914 0.141 0.000 2.656 332 V HA 0.510 4.631 4.120 0.001 0.000 0.307 332 V C -0.495 175.602 176.094 0.006 0.000 1.051 332 V CA -0.445 61.878 62.300 0.038 0.000 0.893 332 V CB 1.708 33.400 31.823 -0.217 0.000 0.999 332 V HN 0.996 nan 8.190 nan 0.000 0.426 333 E N 4.340 124.441 120.200 -0.165 0.000 2.227 333 E HA 0.751 5.102 4.350 0.001 0.000 0.268 333 E C -1.169 175.124 176.600 -0.512 0.000 0.907 333 E CA -0.826 55.386 56.400 -0.313 0.000 0.786 333 E CB 3.147 32.641 29.700 -0.343 0.000 1.191 333 E HN 0.630 nan 8.360 nan 0.000 0.411 334 I N 3.061 123.365 120.570 -0.443 0.000 2.378 334 I HA 0.357 4.527 4.170 0.001 0.000 0.291 334 I C -1.176 174.818 176.117 -0.205 0.000 0.992 334 I CA -0.945 60.139 61.300 -0.361 0.000 1.154 334 I CB 0.486 38.318 38.000 -0.280 0.000 1.315 334 I HN 0.520 nan 8.210 nan 0.000 0.448 335 F N 3.722 123.682 119.950 0.018 0.000 2.368 335 F HA 0.218 4.747 4.527 0.002 0.000 0.308 335 F C 2.102 177.902 175.800 -0.000 0.000 1.198 335 F CA -0.481 57.521 58.000 0.003 0.000 1.130 335 F CB 0.392 39.408 39.000 0.027 0.000 1.300 335 F HN 0.569 nan 8.300 nan 0.000 0.537 336 T N -2.477 112.210 114.554 0.222 0.000 3.007 336 T HA -0.162 4.189 4.350 0.001 0.000 0.270 336 T C 1.000 175.759 174.700 0.099 0.000 1.107 336 T CA 1.165 63.327 62.100 0.103 0.000 1.118 336 T CB -0.683 68.218 68.868 0.054 0.000 0.889 336 T HN 0.555 nan 8.240 nan 0.000 0.506 337 N N 1.138 119.923 118.700 0.143 0.000 2.322 337 N HA 0.249 4.990 4.740 0.001 0.000 0.194 337 N C 1.527 177.115 175.510 0.129 0.000 1.126 337 N CA 0.483 53.599 53.050 0.111 0.000 0.845 337 N CB -0.379 38.163 38.487 0.092 0.000 0.976 337 N HN 0.576 nan 8.380 nan 0.000 0.475 338 G N -0.426 108.468 108.800 0.156 0.000 2.205 338 G HA2 -0.292 3.669 3.960 0.001 0.000 0.261 338 G HA3 -0.292 3.669 3.960 0.001 0.000 0.261 338 G C -0.015 175.006 174.900 0.202 0.000 0.980 338 G CA 0.297 45.488 45.100 0.152 0.000 0.632 338 G HN 0.375 nan 8.290 nan 0.000 0.533 339 K N -0.346 120.192 120.400 0.229 0.000 2.168 339 K HA 0.440 4.761 4.320 0.001 0.000 0.258 339 K C -0.056 176.684 176.600 0.234 0.000 1.010 339 K CA -0.369 56.040 56.287 0.202 0.000 0.929 339 K CB 0.596 33.258 32.500 0.269 0.000 0.998 339 K HN 0.206 nan 8.250 nan 0.000 0.479 340 W N 0.555 121.725 121.300 -0.216 0.000 2.578 340 W HA 0.352 5.013 4.660 0.003 0.000 0.346 340 W C 0.300 176.726 176.519 -0.155 0.000 1.075 340 W CA -0.746 56.370 57.345 -0.383 0.000 1.233 340 W CB 0.241 29.288 29.460 -0.688 0.000 1.358 340 W HN 0.526 nan 8.180 nan 0.000 0.574 341 N N 1.514 120.211 118.700 -0.005 0.000 2.369 341 N HA 0.156 4.897 4.740 0.001 0.000 0.287 341 N C -1.488 174.131 175.510 0.180 0.000 1.067 341 N CA -0.494 52.638 53.050 0.136 0.000 0.888 341 N CB 1.326 39.795 38.487 -0.029 0.000 1.616 341 N HN 0.343 nan 8.380 nan 0.000 0.482 342 D N 1.343 121.892 120.400 0.247 0.000 2.345 342 D HA 0.366 5.007 4.640 0.001 0.000 0.247 342 D C -0.236 176.160 176.300 0.160 0.000 1.108 342 D CA -0.054 54.075 54.000 0.216 0.000 0.894 342 D CB 1.435 42.365 40.800 0.217 0.000 1.203 342 D HN 0.508 nan 8.370 nan 0.000 0.430 343 R N 0.622 121.227 120.500 0.174 0.000 2.740 343 R HA 0.613 4.953 4.340 0.001 0.000 0.273 343 R C -1.416 174.989 176.300 0.175 0.000 0.998 343 R CA -0.714 55.483 56.100 0.161 0.000 0.900 343 R CB 1.599 31.988 30.300 0.147 0.000 1.223 343 R HN 0.522 nan 8.270 nan 0.000 0.466 344 A N 2.106 125.013 122.820 0.144 0.000 2.546 344 A HA 0.101 4.421 4.320 0.001 0.000 0.243 344 A C 0.957 178.650 177.584 0.181 0.000 1.063 344 A CA 0.043 52.151 52.037 0.120 0.000 0.757 344 A CB -0.421 18.638 19.000 0.099 0.000 0.991 344 A HN 0.972 nan 8.150 nan 0.000 0.503 345 c N 2.390 121.035 118.600 0.075 0.000 2.419 345 c HA -0.026 4.545 4.570 0.001 0.000 0.283 345 c C 2.585 176.769 174.090 0.157 0.000 1.373 345 c CA 0.928 57.270 56.329 0.021 0.000 1.781 345 c CB -1.423 40.997 42.510 -0.149 0.000 1.886 345 c HN 1.001 nan 8.230 nan 0.000 0.520 346 G N 0.202 109.089 108.800 0.145 0.000 2.534 346 G HA2 -0.038 3.923 3.960 0.001 0.000 0.217 346 G HA3 -0.038 3.923 3.960 0.001 0.000 0.217 346 G C 0.635 175.652 174.900 0.194 0.000 1.128 346 G CA 0.310 45.497 45.100 0.146 0.000 0.784 346 G HN 0.474 nan 8.290 nan 0.000 0.542 347 E N 0.605 120.957 120.200 0.254 0.000 2.392 347 E HA 0.245 4.595 4.350 0.001 0.000 0.259 347 E C -0.102 176.670 176.600 0.287 0.000 1.108 347 E CA 0.080 56.610 56.400 0.217 0.000 0.916 347 E CB 0.871 30.666 29.700 0.158 0.000 0.989 347 E HN 0.206 nan 8.360 nan 0.000 0.432 348 K N 2.328 122.818 120.400 0.150 0.000 2.183 348 K HA 0.408 4.729 4.320 0.001 0.000 0.274 348 K C 0.170 176.748 176.600 -0.036 0.000 1.009 348 K CA -0.653 55.719 56.287 0.142 0.000 0.888 348 K CB 1.248 33.815 32.500 0.112 0.000 1.078 348 K HN 0.123 nan 8.250 nan 0.000 0.459 349 R N 1.446 121.884 120.500 -0.104 0.000 2.836 349 R HA 0.338 4.679 4.340 0.001 0.000 0.269 349 R C -0.903 175.345 176.300 -0.086 0.000 1.010 349 R CA -1.346 54.576 56.100 -0.298 0.000 0.930 349 R CB 0.844 30.571 30.300 -0.955 0.000 1.218 349 R HN 0.435 nan 8.270 nan 0.000 0.473 350 L N 1.372 122.534 121.223 -0.101 0.000 2.540 350 L HA 0.049 4.390 4.340 0.001 0.000 0.276 350 L C -0.522 176.321 176.870 -0.045 0.000 1.212 350 L CA 0.406 55.208 54.840 -0.063 0.000 0.893 350 L CB 0.522 42.533 42.059 -0.081 0.000 1.138 350 L HN 0.268 nan 8.230 nan 0.000 0.491 351 V N 6.573 126.433 119.914 -0.089 0.000 2.408 351 V HA 0.332 4.453 4.120 0.001 0.000 0.267 351 V C -0.120 175.900 176.094 -0.123 0.000 1.047 351 V CA -0.389 61.856 62.300 -0.091 0.000 0.937 351 V CB 1.065 32.778 31.823 -0.183 0.000 0.999 351 V HN 0.539 nan 8.190 nan 0.000 0.472 352 V N 4.892 124.768 119.914 -0.064 0.000 2.525 352 V HA 0.423 4.544 4.120 0.001 0.000 0.299 352 V C -0.122 175.959 176.094 -0.022 0.000 1.034 352 V CA -0.484 61.788 62.300 -0.047 0.000 0.863 352 V CB 1.732 33.508 31.823 -0.079 0.000 0.999 352 V HN 0.952 nan 8.190 nan 0.000 0.423 353 c N 3.670 122.262 118.600 -0.013 0.000 2.401 353 c HA 0.804 5.375 4.570 0.001 0.000 0.356 353 c C 0.154 174.155 174.090 -0.148 0.000 1.192 353 c CA -0.738 55.497 56.329 -0.157 0.000 2.028 353 c CB 1.290 43.600 42.510 -0.333 0.000 2.344 353 c HN 1.014 nan 8.230 nan 0.000 0.525 354 E N 0.417 120.395 120.200 -0.369 0.000 2.238 354 E HA 0.789 5.139 4.350 0.001 0.000 0.267 354 E C -1.679 174.534 176.600 -0.645 0.000 0.887 354 E CA -0.341 55.870 56.400 -0.315 0.000 0.769 354 E CB 1.363 30.954 29.700 -0.182 0.000 1.187 354 E HN 0.514 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.896 119.950 -0.090 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.961 58.000 -0.066 0.000 1.383 355 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574