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 1qb3_1_B DATA FIRST_RESID 206 DATA SEQUENCE HAFQGRKLTD QERARVLEFQ DSIHYSPRYS DDNYEYRHVM LPKAMLKVIP DATA SEQUENCE SDYFNSEVGT LRILTEDEWR GLGITQSLGW EHYECHAPEP HILLFKRPLN DATA SEQUENCE YEAELRAATA AAQQQQQQQ 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 206 H HA 0.000 nan 4.556 nan 0.000 0.296 206 H C 0.000 175.334 175.328 0.009 0.000 0.993 206 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 206 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 207 A N -0.092 122.742 122.820 0.023 0.000 3.563 207 A HA 0.725 5.045 4.320 0.000 0.000 0.195 207 A C -0.323 177.341 177.584 0.133 0.000 1.891 207 A CA 0.662 52.745 52.037 0.076 0.000 1.864 207 A CB 0.194 19.239 19.000 0.076 0.000 1.323 207 A HN 1.226 nan 8.150 nan 0.000 0.390 208 F N 0.334 120.274 119.950 -0.017 0.000 2.585 208 F HA 0.379 4.906 4.527 0.000 0.000 0.319 208 F C -0.876 174.914 175.800 -0.017 0.000 1.165 208 F CA -0.676 57.312 58.000 -0.020 0.000 0.949 208 F CB 1.736 40.730 39.000 -0.010 0.000 1.218 208 F HN 0.371 nan 8.300 nan 0.000 0.453 209 Q N 4.375 123.996 119.800 -0.299 0.000 2.256 209 Q HA 0.646 4.986 4.340 0.000 0.000 0.254 209 Q C 0.458 176.412 176.000 -0.078 0.000 0.916 209 Q CA 0.164 55.884 55.803 -0.138 0.000 0.932 209 Q CB 1.439 30.055 28.738 -0.202 0.000 1.207 209 Q HN 1.045 nan 8.270 nan 0.000 0.426 210 G N 2.015 110.898 108.800 0.137 0.000 2.500 210 G HA2 -0.180 3.780 3.960 0.000 0.000 0.209 210 G HA3 -0.180 3.780 3.960 0.000 0.000 0.209 210 G C -0.910 174.189 174.900 0.332 0.000 1.283 210 G CA -0.858 44.365 45.100 0.205 0.000 0.960 210 G HN 0.451 nan 8.290 nan 0.000 0.528 211 R N 1.101 121.772 120.500 0.284 0.000 2.471 211 R HA 0.321 4.661 4.340 0.000 0.000 0.292 211 R C 0.644 177.055 176.300 0.185 0.000 1.192 211 R CA -0.429 55.791 56.100 0.199 0.000 1.257 211 R CB 0.103 30.517 30.300 0.188 0.000 1.130 211 R HN 0.677 nan 8.270 nan 0.000 0.558 212 K N 3.022 123.280 120.400 -0.237 0.000 2.518 212 K HA 0.021 4.341 4.320 0.000 0.000 0.276 212 K C -0.215 176.255 176.600 -0.217 0.000 0.974 212 K CA 0.028 55.861 56.287 -0.757 0.000 0.986 212 K CB 0.567 32.289 32.500 -1.296 0.000 0.901 212 K HN 0.436 nan 8.250 nan 0.000 0.497 213 L N 3.200 124.336 121.223 -0.146 0.000 2.395 213 L HA 0.169 4.509 4.340 0.000 0.000 0.269 213 L C 0.891 177.702 176.870 -0.099 0.000 1.133 213 L CA -0.718 54.073 54.840 -0.081 0.000 0.812 213 L CB 1.175 43.195 42.059 -0.065 0.000 1.125 213 L HN 0.859 nan 8.230 nan 0.000 0.452 214 T N -2.739 111.773 114.554 -0.070 0.000 2.802 214 T HA 0.012 4.362 4.350 0.000 0.000 0.305 214 T C 0.824 175.494 174.700 -0.049 0.000 1.053 214 T CA -0.678 61.387 62.100 -0.058 0.000 1.058 214 T CB 0.770 69.616 68.868 -0.038 0.000 0.988 214 T HN 0.548 nan 8.240 nan 0.000 0.539 215 D N 0.755 121.130 120.400 -0.041 0.000 2.182 215 D HA -0.114 4.527 4.640 0.000 0.000 0.201 215 D C 2.091 178.376 176.300 -0.025 0.000 0.986 215 D CA 1.375 55.356 54.000 -0.031 0.000 0.847 215 D CB -0.051 40.733 40.800 -0.026 0.000 0.942 215 D HN 0.610 nan 8.370 nan 0.000 0.467 216 Q N 0.784 120.570 119.800 -0.023 0.000 2.016 216 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 216 Q C 2.101 178.090 176.000 -0.018 0.000 0.978 216 Q CA 1.069 56.861 55.803 -0.018 0.000 0.833 216 Q CB -0.037 28.692 28.738 -0.015 0.000 0.895 216 Q HN 0.377 nan 8.270 nan 0.000 0.427 217 E N -0.006 120.178 120.200 -0.027 0.000 2.023 217 E HA -0.270 4.081 4.350 0.000 0.000 0.196 217 E C 2.019 178.604 176.600 -0.025 0.000 1.003 217 E CA 1.197 57.577 56.400 -0.035 0.000 0.809 217 E CB -0.176 29.483 29.700 -0.068 0.000 0.755 217 E HN 0.068 nan 8.360 nan 0.000 0.449 218 R N 1.308 121.792 120.500 -0.027 0.000 2.112 218 R HA -0.225 4.115 4.340 0.000 0.000 0.242 218 R C 2.096 178.395 176.300 -0.000 0.000 1.137 218 R CA 2.126 58.221 56.100 -0.009 0.000 0.944 218 R CB -0.918 29.376 30.300 -0.011 0.000 0.857 218 R HN 0.199 nan 8.270 nan 0.000 0.435 219 A N 0.219 123.034 122.820 -0.009 0.000 1.933 219 A HA -0.135 4.186 4.320 0.000 0.000 0.218 219 A C 2.252 179.825 177.584 -0.018 0.000 1.175 219 A CA 1.654 53.682 52.037 -0.014 0.000 0.628 219 A CB -0.468 18.521 19.000 -0.019 0.000 0.814 219 A HN 0.426 nan 8.150 nan 0.000 0.444 220 R N -0.795 119.702 120.500 -0.006 0.000 2.073 220 R HA -0.082 4.258 4.340 0.000 0.000 0.234 220 R C 2.081 178.410 176.300 0.047 0.000 1.134 220 R CA 1.589 57.694 56.100 0.009 0.000 0.952 220 R CB -0.538 29.779 30.300 0.028 0.000 0.850 220 R HN 0.399 nan 8.270 nan 0.000 0.433 221 V N 1.533 121.493 119.914 0.076 0.000 2.323 221 V HA -0.187 3.933 4.120 0.000 0.000 0.244 221 V C 2.288 178.472 176.094 0.150 0.000 1.041 221 V CA 1.450 63.846 62.300 0.160 0.000 1.025 221 V CB -0.430 31.448 31.823 0.092 0.000 0.656 221 V HN 0.319 nan 8.190 nan 0.000 0.451 222 L N 0.322 121.584 121.223 0.066 0.000 2.351 222 L HA -0.256 4.085 4.340 0.000 0.000 0.220 222 L C 2.512 179.373 176.870 -0.015 0.000 1.127 222 L CA 1.635 56.502 54.840 0.045 0.000 0.786 222 L CB -0.613 41.462 42.059 0.026 0.000 0.914 222 L HN 0.534 nan 8.230 nan 0.000 0.443 223 E N 0.457 120.581 120.200 -0.127 0.000 2.160 223 E HA -0.226 4.124 4.350 0.000 0.000 0.195 223 E C 1.622 178.002 176.600 -0.367 0.000 0.991 223 E CA 1.306 57.515 56.400 -0.319 0.000 0.810 223 E CB 0.037 29.408 29.700 -0.549 0.000 0.742 223 E HN 0.507 nan 8.360 nan 0.000 0.466 224 F N 0.432 120.392 119.950 0.017 0.000 2.765 224 F HA 0.142 4.670 4.527 0.000 0.000 0.302 224 F C 2.231 178.046 175.800 0.026 0.000 1.111 224 F CA 0.140 58.151 58.000 0.018 0.000 1.359 224 F CB -0.152 38.856 39.000 0.012 0.000 1.097 224 F HN 0.032 nan 8.300 nan 0.000 0.577 225 Q N 0.987 120.890 119.800 0.171 0.000 2.133 225 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 225 Q C 1.139 177.218 176.000 0.132 0.000 0.991 225 Q CA 2.220 58.108 55.803 0.141 0.000 0.867 225 Q CB -0.126 28.677 28.738 0.108 0.000 0.911 225 Q HN 0.253 nan 8.270 nan 0.000 0.417 226 D N -0.644 119.820 120.400 0.105 0.000 2.392 226 D HA -0.029 4.611 4.640 0.000 0.000 0.228 226 D C 0.781 177.147 176.300 0.109 0.000 1.003 226 D CA 0.584 54.642 54.000 0.098 0.000 0.917 226 D CB 0.219 41.059 40.800 0.066 0.000 0.890 226 D HN 0.126 nan 8.370 nan 0.000 0.532 227 S N -0.425 115.351 115.700 0.126 0.000 2.559 227 S HA 0.213 4.683 4.470 0.000 0.000 0.226 227 S C 0.952 175.599 174.600 0.079 0.000 1.000 227 S CA -0.429 57.840 58.200 0.114 0.000 0.948 227 S CB 1.150 64.438 63.200 0.147 0.000 0.870 227 S HN 0.165 nan 8.310 nan 0.000 0.497 228 I N 2.920 123.525 120.570 0.059 0.000 2.588 228 I HA 0.097 4.267 4.170 0.000 0.000 0.283 228 I C 0.475 176.504 176.117 -0.146 0.000 1.119 228 I CA 0.181 61.435 61.300 -0.077 0.000 1.419 228 I CB 0.307 38.239 38.000 -0.113 0.000 1.394 228 I HN 0.282 nan 8.210 nan 0.000 0.562 229 H N 7.049 125.900 119.070 -0.366 0.000 2.495 229 H HA 0.380 4.937 4.556 0.000 0.000 0.348 229 H C -1.695 173.298 175.328 -0.559 0.000 1.113 229 H CA -0.586 55.277 56.048 -0.308 0.000 1.195 229 H CB 1.420 31.101 29.762 -0.135 0.000 1.521 229 H HN 0.392 nan 8.280 nan 0.000 0.509 230 Y N 2.090 121.877 120.300 -0.856 0.000 2.352 230 Y HA 0.166 4.716 4.550 0.000 0.000 0.339 230 Y C 0.868 176.296 175.900 -0.787 0.000 0.992 230 Y CA -0.672 57.026 58.100 -0.670 0.000 1.100 230 Y CB 1.705 39.916 38.460 -0.415 0.000 1.192 230 Y HN 0.574 nan 8.280 nan 0.000 0.458 231 S N 2.974 118.369 115.700 -0.509 0.000 2.645 231 S HA 0.591 5.062 4.470 0.000 0.000 0.266 231 S C -2.683 171.834 174.600 -0.138 0.000 1.258 231 S CA -1.309 56.667 58.200 -0.373 0.000 0.990 231 S CB 1.047 63.772 63.200 -0.791 0.000 0.967 231 S HN 0.341 nan 8.310 nan 0.000 0.556 232 P HA 0.407 nan 4.420 nan 0.000 0.274 232 P C -0.634 176.780 177.300 0.191 0.000 1.237 232 P CA -0.560 62.594 63.100 0.090 0.000 0.793 232 P CB 0.422 32.193 31.700 0.118 0.000 0.977 233 R N 1.275 121.891 120.500 0.195 0.000 2.560 233 R HA 0.539 4.880 4.340 0.000 0.000 0.270 233 R C -0.338 176.178 176.300 0.360 0.000 1.074 233 R CA -0.065 56.175 56.100 0.234 0.000 1.140 233 R CB 0.183 30.637 30.300 0.256 0.000 1.073 233 R HN 0.568 nan 8.270 nan 0.000 0.527 234 Y N -2.655 117.789 120.300 0.241 0.000 2.625 234 Y HA 0.736 5.287 4.550 0.000 0.000 0.338 234 Y C -0.786 175.287 175.900 0.289 0.000 1.123 234 Y CA -1.313 56.916 58.100 0.215 0.000 1.046 234 Y CB 1.677 40.246 38.460 0.181 0.000 1.299 234 Y HN 0.668 nan 8.280 nan 0.000 0.464 235 S N -0.408 115.529 115.700 0.396 0.000 2.618 235 S HA 0.743 5.213 4.470 0.000 0.000 0.277 235 S C -1.491 173.317 174.600 0.346 0.000 1.138 235 S CA -0.497 57.897 58.200 0.323 0.000 0.844 235 S CB 2.518 65.811 63.200 0.155 0.000 1.127 235 S HN 0.907 nan 8.310 nan 0.000 0.474 236 D N 0.128 120.742 120.400 0.356 0.000 2.707 236 D HA 0.414 5.054 4.640 0.000 0.000 0.223 236 D C 0.249 176.657 176.300 0.179 0.000 1.208 236 D CA -0.327 53.847 54.000 0.289 0.000 1.081 236 D CB -0.551 40.473 40.800 0.372 0.000 1.216 236 D HN 0.337 nan 8.370 nan 0.000 0.633 237 D N -0.761 119.730 120.400 0.152 0.000 2.077 237 D HA -0.087 4.553 4.640 0.000 0.000 0.196 237 D C 1.261 177.574 176.300 0.021 0.000 0.986 237 D CA 1.434 55.480 54.000 0.076 0.000 0.829 237 D CB -0.362 40.476 40.800 0.064 0.000 0.983 237 D HN 0.493 nan 8.370 nan 0.000 0.453 238 N N -1.776 116.935 118.700 0.018 0.000 2.356 238 N HA 0.040 4.780 4.740 0.000 0.000 0.178 238 N C -0.238 175.064 175.510 -0.347 0.000 1.075 238 N CA 0.107 53.055 53.050 -0.170 0.000 0.889 238 N CB 0.486 38.845 38.487 -0.214 0.000 0.999 238 N HN 0.127 nan 8.380 nan 0.000 0.464 239 Y N 0.595 120.808 120.300 -0.145 0.000 2.570 239 Y HA 0.370 4.920 4.550 0.000 0.000 0.345 239 Y C -0.372 175.255 175.900 -0.455 0.000 1.014 239 Y CA -1.196 56.670 58.100 -0.390 0.000 1.063 239 Y CB 1.610 39.663 38.460 -0.678 0.000 1.272 239 Y HN -0.200 nan 8.280 nan 0.000 0.477 240 E N 0.886 120.885 120.200 -0.335 0.000 2.191 240 E HA 0.490 4.840 4.350 0.000 0.000 0.274 240 E C -1.903 174.442 176.600 -0.426 0.000 0.948 240 E CA -0.499 55.746 56.400 -0.258 0.000 0.802 240 E CB 1.112 30.661 29.700 -0.252 0.000 1.137 240 E HN 0.554 nan 8.360 nan 0.000 0.397 241 Y N 1.277 121.536 120.300 -0.069 0.000 2.581 241 Y HA 0.549 5.099 4.550 0.000 0.000 0.345 241 Y C -0.181 175.409 175.900 -0.515 0.000 1.036 241 Y CA -0.900 57.027 58.100 -0.287 0.000 1.042 241 Y CB 2.023 40.039 38.460 -0.741 0.000 1.289 241 Y HN 0.618 nan 8.280 nan 0.000 0.471 242 R N 0.138 120.552 120.500 -0.143 0.000 2.765 242 R HA 0.508 4.848 4.340 0.000 0.000 0.277 242 R C -2.306 173.987 176.300 -0.012 0.000 1.028 242 R CA -0.889 55.127 56.100 -0.139 0.000 0.860 242 R CB 1.349 31.445 30.300 -0.340 0.000 1.270 242 R HN 0.772 nan 8.270 nan 0.000 0.484 243 H N -0.242 118.790 119.070 -0.063 0.000 2.895 243 H HA 0.716 5.272 4.556 0.000 0.000 0.373 243 H C -1.357 173.869 175.328 -0.171 0.000 1.174 243 H CA -1.083 54.904 56.048 -0.102 0.000 1.144 243 H CB 1.914 31.665 29.762 -0.020 0.000 1.793 243 H HN 0.327 nan 8.280 nan 0.000 0.551 244 V N 3.348 123.160 119.914 -0.170 0.000 2.459 244 V HA 0.251 4.371 4.120 0.000 0.000 0.295 244 V C 0.277 176.267 176.094 -0.173 0.000 1.029 244 V CA -0.715 61.381 62.300 -0.340 0.000 0.874 244 V CB 1.565 33.129 31.823 -0.432 0.000 0.985 244 V HN 0.813 nan 8.190 nan 0.000 0.438 245 M N 6.082 125.598 119.600 -0.140 0.000 2.101 245 M HA 0.543 5.023 4.480 0.000 0.000 0.340 245 M C -1.285 174.958 176.300 -0.095 0.000 1.057 245 M CA -0.405 54.875 55.300 -0.033 0.000 0.984 245 M CB 0.824 33.476 32.600 0.087 0.000 1.560 245 M HN 0.517 nan 8.290 nan 0.000 0.435 246 L N 6.658 127.823 121.223 -0.098 0.000 2.379 246 L HA 0.577 4.917 4.340 0.000 0.000 0.269 246 L C -1.912 174.891 176.870 -0.112 0.000 1.084 246 L CA -1.986 52.788 54.840 -0.111 0.000 0.802 246 L CB 0.838 42.828 42.059 -0.115 0.000 1.175 246 L HN 0.548 nan 8.230 nan 0.000 0.448 247 P HA 0.135 nan 4.420 nan 0.000 0.276 247 P C -0.185 176.968 177.300 -0.246 0.000 1.243 247 P CA -0.399 62.604 63.100 -0.161 0.000 0.768 247 P CB 1.055 32.677 31.700 -0.130 0.000 0.856 248 K N 2.472 122.776 120.400 -0.159 0.000 2.127 248 K HA -0.233 4.087 4.320 0.000 0.000 0.208 248 K C 1.990 178.467 176.600 -0.205 0.000 1.047 248 K CA 1.999 58.201 56.287 -0.141 0.000 0.927 248 K CB -0.535 31.917 32.500 -0.081 0.000 0.716 248 K HN 0.525 nan 8.250 nan 0.000 0.450 249 A N 1.634 124.288 122.820 -0.275 0.000 1.892 249 A HA -0.248 4.072 4.320 0.000 0.000 0.218 249 A C 2.106 179.329 177.584 -0.601 0.000 1.188 249 A CA 1.907 53.752 52.037 -0.320 0.000 0.631 249 A CB -0.555 18.313 19.000 -0.220 0.000 0.822 249 A HN 0.377 nan 8.150 nan 0.000 0.447 250 M N -0.852 118.045 119.600 -1.172 0.000 2.279 250 M HA -0.088 4.392 4.480 0.000 0.000 0.264 250 M C 1.900 178.024 176.300 -0.293 0.000 1.062 250 M CA 1.381 56.068 55.300 -1.022 0.000 1.099 250 M CB -0.245 31.847 32.600 -0.847 0.000 1.394 250 M HN 0.468 nan 8.290 nan 0.000 0.426 251 L N 0.217 121.327 121.223 -0.189 0.000 2.046 251 L HA -0.248 4.092 4.340 0.000 0.000 0.208 251 L C 2.292 179.211 176.870 0.081 0.000 1.077 251 L CA 1.488 56.346 54.840 0.031 0.000 0.747 251 L CB -0.414 41.680 42.059 0.058 0.000 0.896 251 L HN 0.282 nan 8.230 nan 0.000 0.432 252 K N -0.619 119.774 120.400 -0.012 0.000 2.211 252 K HA -0.154 4.166 4.320 0.000 0.000 0.204 252 K C 1.629 178.259 176.600 0.049 0.000 1.047 252 K CA 1.555 57.845 56.287 0.005 0.000 0.935 252 K CB -0.106 32.391 32.500 -0.005 0.000 0.728 252 K HN 0.381 nan 8.250 nan 0.000 0.452 253 V N -1.541 118.417 119.914 0.074 0.000 3.647 253 V HA 0.218 4.338 4.120 0.000 0.000 0.279 253 V C 0.661 176.801 176.094 0.078 0.000 1.314 253 V CA -0.184 62.178 62.300 0.103 0.000 1.125 253 V CB -0.389 31.549 31.823 0.191 0.000 0.907 253 V HN 0.032 nan 8.190 nan 0.000 0.434 254 I N 2.516 123.146 120.570 0.099 0.000 2.496 254 I HA 0.310 4.480 4.170 0.000 0.000 0.285 254 I C -1.887 174.292 176.117 0.103 0.000 1.080 254 I CA -1.736 59.592 61.300 0.046 0.000 1.404 254 I CB 0.887 38.925 38.000 0.063 0.000 1.403 254 I HN 0.127 nan 8.210 nan 0.000 0.539 255 P HA -0.060 nan 4.420 nan 0.000 0.267 255 P C 0.466 177.909 177.300 0.237 0.000 1.201 255 P CA 0.112 63.213 63.100 0.002 0.000 0.775 255 P CB 0.484 32.082 31.700 -0.171 0.000 0.854 256 S N 0.041 115.886 115.700 0.241 0.000 2.527 256 S HA -0.097 4.373 4.470 0.000 0.000 0.222 256 S C 1.130 175.948 174.600 0.363 0.000 0.985 256 S CA 0.607 59.016 58.200 0.348 0.000 0.921 256 S CB -0.625 62.662 63.200 0.146 0.000 0.772 256 S HN 0.573 nan 8.310 nan 0.000 0.529 257 D N -0.223 120.364 120.400 0.313 0.000 2.349 257 D HA -0.097 4.543 4.640 0.000 0.000 0.224 257 D C 0.559 177.065 176.300 0.344 0.000 1.029 257 D CA 0.196 54.367 54.000 0.285 0.000 0.879 257 D CB -0.483 40.455 40.800 0.230 0.000 0.906 257 D HN 0.436 nan 8.370 nan 0.000 0.528 258 Y N -0.320 120.033 120.300 0.089 0.000 2.461 258 Y HA 0.282 4.832 4.550 0.000 0.000 0.277 258 Y C 0.085 175.844 175.900 -0.234 0.000 1.182 258 Y CA -0.616 57.442 58.100 -0.070 0.000 1.276 258 Y CB -0.266 38.102 38.460 -0.154 0.000 1.087 258 Y HN -0.177 nan 8.280 nan 0.000 0.519 259 F N -0.487 119.572 119.950 0.181 0.000 2.541 259 F HA 0.318 4.845 4.527 0.000 0.000 0.331 259 F C 0.514 176.357 175.800 0.071 0.000 1.057 259 F CA -1.153 56.913 58.000 0.109 0.000 0.975 259 F CB 0.839 39.890 39.000 0.084 0.000 1.246 259 F HN -0.269 nan 8.300 nan 0.000 0.484 260 N N 0.648 119.519 118.700 0.286 0.000 2.527 260 N HA 0.045 4.785 4.740 0.000 0.000 0.236 260 N C 0.730 176.331 175.510 0.151 0.000 0.999 260 N CA 0.074 53.221 53.050 0.160 0.000 0.935 260 N CB 1.202 39.756 38.487 0.111 0.000 1.132 260 N HN 0.765 nan 8.380 nan 0.000 0.511 261 S N 3.039 118.809 115.700 0.117 0.000 2.400 261 S HA -0.169 4.301 4.470 0.000 0.000 0.232 261 S C 1.130 175.758 174.600 0.047 0.000 1.025 261 S CA 1.093 59.336 58.200 0.072 0.000 0.993 261 S CB -0.057 63.176 63.200 0.056 0.000 0.808 261 S HN 0.523 nan 8.310 nan 0.000 0.478 262 E N 0.462 120.690 120.200 0.047 0.000 2.358 262 E HA 0.120 4.470 4.350 0.000 0.000 0.195 262 E C 1.582 178.201 176.600 0.032 0.000 1.010 262 E CA 0.655 57.075 56.400 0.033 0.000 0.856 262 E CB 0.107 29.824 29.700 0.029 0.000 0.795 262 E HN 0.590 nan 8.360 nan 0.000 0.504 263 V N -2.672 117.270 119.914 0.046 0.000 3.350 263 V HA 0.356 4.477 4.120 0.000 0.000 0.246 263 V C 1.479 177.607 176.094 0.056 0.000 1.363 263 V CA 0.400 62.726 62.300 0.044 0.000 1.162 263 V CB 0.637 32.486 31.823 0.042 0.000 0.947 263 V HN 0.235 nan 8.190 nan 0.000 0.454 264 G N 1.821 110.677 108.800 0.092 0.000 2.175 264 G HA2 -0.234 3.727 3.960 0.000 0.000 0.244 264 G HA3 -0.234 3.727 3.960 0.000 0.000 0.244 264 G C 0.351 175.394 174.900 0.239 0.000 0.982 264 G CA 0.521 45.678 45.100 0.095 0.000 0.641 264 G HN 0.773 nan 8.290 nan 0.000 0.527 265 T N -0.879 113.816 114.554 0.235 0.000 2.936 265 T HA 0.751 5.101 4.350 0.000 0.000 0.282 265 T C 0.538 175.366 174.700 0.212 0.000 1.003 265 T CA -0.951 61.275 62.100 0.210 0.000 1.005 265 T CB 2.078 70.997 68.868 0.086 0.000 1.097 265 T HN 0.429 nan 8.240 nan 0.000 0.532 266 L N 1.771 123.007 121.223 0.022 0.000 2.426 266 L HA 0.372 4.712 4.340 0.000 0.000 0.271 266 L C 1.325 178.194 176.870 -0.002 0.000 1.169 266 L CA -0.907 53.845 54.840 -0.146 0.000 0.836 266 L CB 0.409 42.365 42.059 -0.170 0.000 1.112 266 L HN 0.758 nan 8.230 nan 0.000 0.465 267 R N 2.863 123.356 120.500 -0.012 0.000 2.896 267 R HA 0.329 4.670 4.340 0.000 0.000 0.283 267 R C -0.037 176.288 176.300 0.041 0.000 1.201 267 R CA -0.830 55.278 56.100 0.012 0.000 1.178 267 R CB 0.192 30.493 30.300 0.002 0.000 1.152 267 R HN 0.256 nan 8.270 nan 0.000 0.590 268 I N 0.803 121.379 120.570 0.009 0.000 2.754 268 I HA 0.039 4.210 4.170 0.000 0.000 0.285 268 I C 0.293 176.505 176.117 0.157 0.000 1.166 268 I CA 0.021 61.346 61.300 0.041 0.000 1.417 268 I CB 0.077 38.077 38.000 -0.000 0.000 1.382 268 I HN 0.471 nan 8.210 nan 0.000 0.588 269 L N 4.856 126.339 121.223 0.433 0.000 2.362 269 L HA 0.332 4.673 4.340 0.000 0.000 0.275 269 L C 0.602 177.661 176.870 0.316 0.000 0.998 269 L CA -0.788 54.217 54.840 0.276 0.000 0.820 269 L CB 2.011 44.216 42.059 0.244 0.000 1.270 269 L HN 0.675 nan 8.230 nan 0.000 0.415 270 T N -2.286 112.336 114.554 0.113 0.000 2.748 270 T HA 0.016 4.367 4.350 0.000 0.000 0.304 270 T C 0.942 175.605 174.700 -0.062 0.000 1.041 270 T CA -0.206 61.911 62.100 0.030 0.000 1.033 270 T CB 1.342 70.141 68.868 -0.115 0.000 0.995 270 T HN 0.784 nan 8.240 nan 0.000 0.536 271 E N 0.243 120.308 120.200 -0.225 0.000 2.051 271 E HA -0.194 4.156 4.350 0.000 0.000 0.192 271 E C 1.526 177.549 176.600 -0.960 0.000 0.991 271 E CA 1.437 57.369 56.400 -0.780 0.000 0.799 271 E CB -0.145 29.288 29.700 -0.446 0.000 0.748 271 E HN 0.703 nan 8.360 nan 0.000 0.449 272 D N 0.569 120.568 120.400 -0.669 0.000 2.123 272 D HA -0.186 4.454 4.640 0.000 0.000 0.196 272 D C 1.778 177.777 176.300 -0.502 0.000 0.992 272 D CA 1.154 54.691 54.000 -0.772 0.000 0.833 272 D CB -0.160 39.817 40.800 -1.372 0.000 0.954 272 D HN 0.374 nan 8.370 nan 0.000 0.455 273 E N 0.549 120.559 120.200 -0.317 0.000 2.017 273 E HA -0.142 4.208 4.350 0.000 0.000 0.193 273 E C 2.364 179.072 176.600 0.181 0.000 0.997 273 E CA 1.065 57.521 56.400 0.093 0.000 0.804 273 E CB -0.338 29.371 29.700 0.014 0.000 0.757 273 E HN 0.558 nan 8.360 nan 0.000 0.448 274 W N 1.097 122.415 121.300 0.029 0.000 2.465 274 W HA -0.021 4.639 4.660 0.000 0.000 0.268 274 W C 1.350 177.893 176.519 0.039 0.000 1.242 274 W CA 0.168 57.517 57.345 0.006 0.000 1.248 274 W CB -0.434 28.963 29.460 -0.105 0.000 1.118 274 W HN -0.051 nan 8.180 nan 0.000 0.587 275 R N 1.096 121.492 120.500 -0.174 0.000 2.090 275 R HA -0.023 4.317 4.340 0.000 0.000 0.228 275 R C 2.777 179.115 176.300 0.063 0.000 1.110 275 R CA 1.428 57.453 56.100 -0.125 0.000 0.973 275 R CB -1.228 28.847 30.300 -0.376 0.000 0.869 275 R HN 0.340 nan 8.270 nan 0.000 0.440 276 G N 1.763 110.627 108.800 0.107 0.000 2.469 276 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 276 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 276 G C 1.476 176.472 174.900 0.161 0.000 1.150 276 G CA 0.472 45.687 45.100 0.192 0.000 0.763 276 G HN 0.196 nan 8.290 nan 0.000 0.561 277 L N 0.332 121.668 121.223 0.188 0.000 2.456 277 L HA 0.169 4.510 4.340 0.000 0.000 0.224 277 L C 2.226 179.183 176.870 0.144 0.000 1.148 277 L CA 0.628 55.557 54.840 0.149 0.000 0.825 277 L CB -0.199 41.955 42.059 0.158 0.000 0.937 277 L HN 0.448 nan 8.230 nan 0.000 0.450 278 G N 0.139 109.035 108.800 0.159 0.000 2.176 278 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 278 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 278 G C 0.268 175.291 174.900 0.206 0.000 0.986 278 G CA -0.417 44.775 45.100 0.154 0.000 0.643 278 G HN 0.242 nan 8.290 nan 0.000 0.522 279 I N 2.870 123.596 120.570 0.260 0.000 2.517 279 I HA 0.356 4.526 4.170 0.000 0.000 0.285 279 I C 0.893 177.271 176.117 0.436 0.000 1.106 279 I CA 0.989 62.493 61.300 0.341 0.000 1.402 279 I CB 0.816 39.000 38.000 0.306 0.000 1.399 279 I HN 0.287 nan 8.210 nan 0.000 0.535 280 T N 3.907 118.690 114.554 0.381 0.000 2.809 280 T HA 0.645 4.995 4.350 0.000 0.000 0.284 280 T C -0.675 174.036 174.700 0.019 0.000 0.992 280 T CA -0.867 61.369 62.100 0.227 0.000 0.957 280 T CB 1.609 70.544 68.868 0.112 0.000 0.942 280 T HN 0.674 nan 8.240 nan 0.000 0.439 281 Q N 1.520 121.421 119.800 0.168 0.000 2.511 281 Q HA 0.665 5.005 4.340 0.000 0.000 0.289 281 Q C -0.307 175.860 176.000 0.278 0.000 1.021 281 Q CA -1.285 54.558 55.803 0.067 0.000 0.785 281 Q CB 1.300 29.956 28.738 -0.137 0.000 1.472 281 Q HN 0.718 nan 8.270 nan 0.000 0.411 282 S N 0.464 116.350 115.700 0.309 0.000 2.680 282 S HA 0.246 4.716 4.470 0.000 0.000 0.249 282 S C 0.532 175.342 174.600 0.350 0.000 1.358 282 S CA -0.573 57.794 58.200 0.279 0.000 0.963 282 S CB -0.009 63.309 63.200 0.198 0.000 0.984 282 S HN 0.492 nan 8.310 nan 0.000 0.584 283 L N 0.465 121.781 121.223 0.154 0.000 2.453 283 L HA 0.500 4.840 4.340 0.000 0.000 0.261 283 L C 1.752 178.610 176.870 -0.020 0.000 1.179 283 L CA 0.367 55.263 54.840 0.093 0.000 0.813 283 L CB -0.082 41.990 42.059 0.022 0.000 1.110 283 L HN 1.148 nan 8.230 nan 0.000 0.466 284 G N 0.499 109.318 108.800 0.032 0.000 2.184 284 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 284 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 284 G C -0.271 174.631 174.900 0.004 0.000 0.975 284 G CA -0.268 44.808 45.100 -0.040 0.000 0.642 284 G HN 0.585 nan 8.290 nan 0.000 0.536 285 W N 1.348 122.755 121.300 0.178 0.000 2.266 285 W HA 0.592 5.252 4.660 0.000 0.000 0.317 285 W C 0.705 177.377 176.519 0.256 0.000 1.310 285 W CA -0.519 56.925 57.345 0.164 0.000 1.207 285 W CB 0.612 30.140 29.460 0.113 0.000 1.199 285 W HN 0.160 nan 8.180 nan 0.000 0.544 286 E N 1.370 121.843 120.200 0.455 0.000 2.195 286 E HA 0.130 4.480 4.350 0.000 0.000 0.271 286 E C -1.092 175.712 176.600 0.339 0.000 0.923 286 E CA -1.231 55.391 56.400 0.369 0.000 0.790 286 E CB 1.516 31.357 29.700 0.234 0.000 1.155 286 E HN 0.296 nan 8.360 nan 0.000 0.402 287 H N 2.778 121.953 119.070 0.175 0.000 2.562 287 H HA 0.258 4.814 4.556 0.000 0.000 0.314 287 H C -1.449 173.997 175.328 0.196 0.000 1.079 287 H CA -0.602 55.482 56.048 0.060 0.000 1.349 287 H CB 0.110 29.839 29.762 -0.055 0.000 1.432 287 H HN 0.449 nan 8.280 nan 0.000 0.479 288 Y N 1.485 121.636 120.300 -0.247 0.000 2.570 288 Y HA 0.419 4.969 4.550 0.000 0.000 0.345 288 Y C 0.889 176.573 175.900 -0.362 0.000 1.014 288 Y CA -1.417 56.514 58.100 -0.282 0.000 1.063 288 Y CB 0.973 39.362 38.460 -0.118 0.000 1.272 288 Y HN 0.576 nan 8.280 nan 0.000 0.477 289 E N 0.918 120.928 120.200 -0.316 0.000 2.047 289 E HA 0.055 4.405 4.350 0.000 0.000 0.191 289 E C 0.091 176.516 176.600 -0.293 0.000 0.987 289 E CA 1.953 58.170 56.400 -0.305 0.000 0.799 289 E CB 0.051 29.657 29.700 -0.158 0.000 0.752 289 E HN 0.756 nan 8.360 nan 0.000 0.449 290 C N -2.113 117.072 119.300 -0.192 0.000 3.318 290 C HA 0.512 4.972 4.460 0.000 0.000 0.322 290 C C -0.986 174.043 174.990 0.066 0.000 1.398 290 C CA -1.119 57.817 59.018 -0.138 0.000 1.339 290 C CB 0.983 28.678 27.740 -0.075 0.000 1.668 290 C HN 0.266 nan 8.230 nan 0.000 0.462 291 H N 1.116 120.183 119.070 -0.005 0.000 2.641 291 H HA 0.636 5.192 4.556 0.000 0.000 0.295 291 H C 0.636 175.968 175.328 0.006 0.000 1.070 291 H CA 1.065 57.164 56.048 0.084 0.000 1.257 291 H CB 0.990 30.771 29.762 0.033 0.000 1.393 291 H HN 1.106 nan 8.280 nan 0.000 0.464 292 A N 6.222 128.963 122.820 -0.132 0.000 2.507 292 A HA 0.242 4.562 4.320 0.000 0.000 0.235 292 A C -1.864 175.687 177.584 -0.055 0.000 1.070 292 A CA -0.833 51.147 52.037 -0.095 0.000 0.768 292 A CB -0.208 18.722 19.000 -0.116 0.000 1.011 292 A HN 0.671 nan 8.150 nan 0.000 0.502 293 P HA 0.270 nan 4.420 nan 0.000 0.284 293 P C -0.520 176.740 177.300 -0.066 0.000 1.292 293 P CA -0.712 62.364 63.100 -0.040 0.000 0.800 293 P CB 0.410 32.062 31.700 -0.080 0.000 1.188 294 E N 0.473 120.631 120.200 -0.069 0.000 2.641 294 E HA -0.102 4.248 4.350 0.000 0.000 0.272 294 E C -1.566 174.968 176.600 -0.109 0.000 0.990 294 E CA -0.399 55.968 56.400 -0.054 0.000 0.971 294 E CB -0.602 29.054 29.700 -0.074 0.000 0.967 294 E HN 0.303 nan 8.360 nan 0.000 0.464 295 P HA -0.096 nan 4.420 nan 0.000 0.226 295 P C 0.771 178.077 177.300 0.010 0.000 1.153 295 P CA 1.090 64.192 63.100 0.003 0.000 0.777 295 P CB 0.045 31.774 31.700 0.048 0.000 0.794 296 H N -1.956 117.115 119.070 0.002 0.000 2.539 296 H HA 0.229 4.785 4.556 0.000 0.000 0.269 296 H C 0.295 175.628 175.328 0.007 0.000 0.980 296 H CA -0.105 55.947 56.048 0.007 0.000 1.152 296 H CB -0.319 29.449 29.762 0.011 0.000 1.407 296 H HN 0.150 nan 8.280 nan 0.000 0.564 297 I N 2.163 122.478 120.570 -0.426 0.000 2.362 297 I HA 0.235 4.405 4.170 0.000 0.000 0.289 297 I C -0.551 175.465 176.117 -0.169 0.000 0.994 297 I CA -0.658 60.465 61.300 -0.295 0.000 1.158 297 I CB 2.188 39.968 38.000 -0.367 0.000 1.315 297 I HN 0.002 nan 8.210 nan 0.000 0.451 298 L N 7.294 128.454 121.223 -0.106 0.000 2.319 298 L HA 0.508 4.848 4.340 0.000 0.000 0.281 298 L C -0.471 176.252 176.870 -0.246 0.000 1.005 298 L CA -0.654 54.080 54.840 -0.176 0.000 0.828 298 L CB 1.649 43.652 42.059 -0.094 0.000 1.227 298 L HN 0.425 nan 8.230 nan 0.000 0.415 299 L N 3.649 124.652 121.223 -0.366 0.000 2.326 299 L HA 0.476 4.817 4.340 0.000 0.000 0.278 299 L C -0.827 175.695 176.870 -0.580 0.000 1.092 299 L CA -0.046 54.609 54.840 -0.307 0.000 0.810 299 L CB 0.689 42.628 42.059 -0.199 0.000 1.153 299 L HN 0.361 nan 8.230 nan 0.000 0.439 300 F N 1.608 121.537 119.950 -0.035 0.000 2.599 300 F HA 0.585 5.112 4.527 0.000 0.000 0.311 300 F C -0.277 175.499 175.800 -0.039 0.000 1.076 300 F CA -0.841 57.136 58.000 -0.038 0.000 0.937 300 F CB 2.131 41.105 39.000 -0.044 0.000 1.282 300 F HN 0.350 nan 8.300 nan 0.000 0.460 301 K N 1.196 121.704 120.400 0.178 0.000 2.512 301 K HA 0.790 5.110 4.320 0.000 0.000 0.263 301 K C -1.695 174.935 176.600 0.050 0.000 0.966 301 K CA -1.155 55.179 56.287 0.077 0.000 0.851 301 K CB 3.368 35.893 32.500 0.042 0.000 1.395 301 K HN 0.722 nan 8.250 nan 0.000 0.440 302 R N 1.816 122.324 120.500 0.014 0.000 2.604 302 R HA 0.401 4.742 4.340 0.000 0.000 0.281 302 R C -2.694 173.629 176.300 0.038 0.000 1.020 302 R CA -1.628 54.461 56.100 -0.019 0.000 0.899 302 R CB 2.018 32.237 30.300 -0.134 0.000 1.205 302 R HN 0.613 nan 8.270 nan 0.000 0.450 303 P HA 0.087 nan 4.420 nan 0.000 0.269 303 P C 0.519 177.912 177.300 0.154 0.000 1.209 303 P CA -0.196 62.963 63.100 0.099 0.000 0.776 303 P CB 0.689 32.451 31.700 0.104 0.000 0.876 304 L N 1.567 122.856 121.223 0.110 0.000 2.362 304 L HA -0.100 4.240 4.340 0.000 0.000 0.219 304 L C 1.265 178.199 176.870 0.106 0.000 1.134 304 L CA 0.951 55.862 54.840 0.118 0.000 0.807 304 L CB -0.427 41.670 42.059 0.064 0.000 0.927 304 L HN 0.532 nan 8.230 nan 0.000 0.447 305 N N -1.370 117.378 118.700 0.079 0.000 2.458 305 N HA -0.071 4.669 4.740 0.000 0.000 0.274 305 N C 1.051 176.562 175.510 0.003 0.000 1.242 305 N CA -0.409 52.639 53.050 -0.002 0.000 0.904 305 N CB -0.172 38.314 38.487 -0.002 0.000 1.206 305 N HN 0.427 nan 8.380 nan 0.000 0.510 306 Y N -0.136 120.165 120.300 0.002 0.000 2.403 306 Y HA 0.074 4.625 4.550 0.000 0.000 0.291 306 Y C 1.629 177.528 175.900 -0.000 0.000 1.143 306 Y CA 0.640 58.741 58.100 0.002 0.000 1.257 306 Y CB -0.285 38.176 38.460 0.001 0.000 0.984 306 Y HN 0.066 nan 8.280 nan 0.000 0.550 307 E N 1.037 120.890 120.200 -0.579 0.000 2.152 307 E HA -0.095 4.255 4.350 0.000 0.000 0.192 307 E C 2.467 178.961 176.600 -0.177 0.000 0.983 307 E CA 0.773 56.914 56.400 -0.432 0.000 0.818 307 E CB -0.205 29.194 29.700 -0.501 0.000 0.758 307 E HN 0.611 nan 8.360 nan 0.000 0.467 308 A N 1.468 124.210 122.820 -0.130 0.000 1.903 308 A HA -0.330 3.990 4.320 0.000 0.000 0.219 308 A C 2.070 179.632 177.584 -0.037 0.000 1.191 308 A CA 2.010 54.008 52.037 -0.066 0.000 0.638 308 A CB -0.556 18.420 19.000 -0.041 0.000 0.823 308 A HN 0.287 nan 8.150 nan 0.000 0.451 309 E N -1.048 119.144 120.200 -0.015 0.000 2.208 309 E HA -0.123 4.227 4.350 0.000 0.000 0.193 309 E C 1.661 178.266 176.600 0.008 0.000 0.988 309 E CA 0.714 57.119 56.400 0.008 0.000 0.828 309 E CB -0.064 29.656 29.700 0.033 0.000 0.763 309 E HN 0.411 nan 8.360 nan 0.000 0.478 310 L N 0.710 121.934 121.223 0.003 0.000 2.109 310 L HA -0.036 4.304 4.340 0.000 0.000 0.207 310 L C 2.323 179.187 176.870 -0.010 0.000 1.086 310 L CA 1.372 56.217 54.840 0.009 0.000 0.760 310 L CB -0.686 41.385 42.059 0.020 0.000 0.910 310 L HN 0.038 nan 8.230 nan 0.000 0.437 311 R N -0.720 119.762 120.500 -0.030 0.000 2.081 311 R HA -0.158 4.182 4.340 0.000 0.000 0.235 311 R C 2.265 178.556 176.300 -0.015 0.000 1.131 311 R CA 1.359 57.442 56.100 -0.028 0.000 0.960 311 R CB -0.421 29.855 30.300 -0.040 0.000 0.856 311 R HN 0.383 nan 8.270 nan 0.000 0.436 312 A N 1.120 123.932 122.820 -0.012 0.000 1.841 312 A HA -0.209 4.111 4.320 0.000 0.000 0.216 312 A C 2.369 179.953 177.584 -0.001 0.000 1.199 312 A CA 2.001 54.035 52.037 -0.005 0.000 0.621 312 A CB -1.080 17.919 19.000 -0.001 0.000 0.835 312 A HN 0.438 nan 8.150 nan 0.000 0.445 313 A N -1.181 121.641 122.820 0.004 0.000 1.873 313 A HA -0.059 4.261 4.320 0.000 0.000 0.218 313 A C 2.553 180.139 177.584 0.004 0.000 1.193 313 A CA 3.525 55.566 52.037 0.007 0.000 0.629 313 A CB -1.823 17.184 19.000 0.012 0.000 0.826 313 A HN 0.915 nan 8.150 nan 0.000 0.447 314 T N -0.461 114.095 114.554 0.002 0.000 2.635 314 T HA -0.008 4.342 4.350 0.000 0.000 0.267 314 T C 2.188 176.887 174.700 -0.001 0.000 1.040 314 T CA 3.480 65.580 62.100 0.000 0.000 1.156 314 T CB -0.842 68.025 68.868 -0.003 0.000 0.863 314 T HN 0.899 nan 8.240 nan 0.000 0.430 315 A N 1.719 124.537 122.820 -0.004 0.000 1.849 315 A HA 0.224 4.544 4.320 0.000 0.000 0.217 315 A C 2.939 180.522 177.584 -0.002 0.000 1.202 315 A CA 2.917 54.952 52.037 -0.004 0.000 0.629 315 A CB -1.390 17.607 19.000 -0.005 0.000 0.834 315 A HN 1.257 nan 8.150 nan 0.000 0.447 316 A N -0.918 121.902 122.820 -0.000 0.000 2.148 316 A HA 0.106 4.426 4.320 0.000 0.000 0.222 316 A C 2.007 179.592 177.584 0.002 0.000 1.161 316 A CA 2.130 54.168 52.037 0.001 0.000 0.662 316 A CB -0.728 18.273 19.000 0.003 0.000 0.799 316 A HN 1.331 nan 8.150 nan 0.000 0.466 317 A N -1.953 120.868 122.820 0.002 0.000 2.387 317 A HA 0.301 4.621 4.320 0.000 0.000 0.234 317 A C 1.522 179.107 177.584 0.001 0.000 1.253 317 A CA 0.702 52.740 52.037 0.002 0.000 0.894 317 A CB -0.057 18.945 19.000 0.003 0.000 0.963 317 A HN 0.562 nan 8.150 nan 0.000 0.508 318 Q N -1.086 118.714 119.800 0.000 0.000 2.189 318 Q HA 0.153 4.493 4.340 0.000 0.000 0.223 318 Q C 1.151 177.151 176.000 -0.001 0.000 0.828 318 Q CA 0.128 55.931 55.803 -0.001 0.000 0.967 318 Q CB 0.353 29.090 28.738 -0.002 0.000 1.139 318 Q HN 0.772 nan 8.270 nan 0.000 0.497 319 Q N -0.199 119.601 119.800 -0.000 0.000 2.225 319 Q HA 0.056 4.396 4.340 0.000 0.000 0.193 319 Q C 1.052 177.053 176.000 0.001 0.000 0.990 319 Q CA 0.416 56.219 55.803 -0.000 0.000 0.841 319 Q CB 0.218 28.956 28.738 -0.000 0.000 0.941 319 Q HN 0.239 nan 8.270 nan 0.000 0.516 320 Q N 1.113 120.914 119.800 0.001 0.000 2.491 320 Q HA -0.081 4.260 4.340 0.000 0.000 0.214 320 Q C 0.257 176.258 176.000 0.001 0.000 0.970 320 Q CA 0.222 56.026 55.803 0.001 0.000 0.960 320 Q CB 0.054 28.793 28.738 0.002 0.000 0.996 320 Q HN 0.239 nan 8.270 nan 0.000 0.524 321 Q N 1.572 121.372 119.800 0.001 0.000 3.207 321 Q HA -0.004 4.337 4.340 0.000 0.000 0.335 321 Q C 0.643 176.644 176.000 0.001 0.000 1.374 321 Q CA -0.193 55.611 55.803 0.001 0.000 1.023 321 Q CB 0.224 28.963 28.738 0.001 0.000 1.576 321 Q HN 0.406 nan 8.270 nan 0.000 0.515 322 Q N -1.440 118.361 119.800 0.001 0.000 2.280 322 Q HA 0.109 4.449 4.340 0.000 0.000 0.244 322 Q C 0.654 176.654 176.000 0.001 0.000 0.847 322 Q CA 0.354 56.158 55.803 0.001 0.000 0.945 322 Q CB -0.064 28.675 28.738 0.001 0.000 1.115 322 Q HN 0.445 nan 8.270 nan 0.000 0.513 323 Q N 1.366 121.167 119.800 0.001 0.000 2.243 323 Q HA 0.254 4.594 4.340 0.000 0.000 0.148 323 Q C 0.242 176.242 176.000 0.001 0.000 1.051 323 Q CA 1.394 57.198 55.803 0.001 0.000 0.956 323 Q CB -1.749 26.990 28.738 0.001 0.000 1.589 323 Q HN 0.679 nan 8.270 nan 0.000 0.424 324 Q N 0.000 119.800 119.800 0.001 0.000 2.315 324 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 324 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 324 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 324 Q HN 0.000 nan 8.270 nan 0.000 0.481