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 2nqb_1_F DATA FIRST_RESID 217 DATA SEQUENCE RHRKVLRDNI QGITKPAIRR LARRGGVKRI SGLIYEETRG VLKVFLENVI DATA SEQUENCE RDAVTYTEHA KRKTVTAMDV VYALKRQGRT LYGFGG 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 217 R HA 0.000 nan 4.340 nan 0.000 0.208 217 R C 0.000 176.393 176.300 0.155 0.000 0.893 217 R CA 0.000 56.156 56.100 0.094 0.000 0.921 217 R CB 0.000 30.383 30.300 0.139 0.000 0.687 218 H N -0.104 118.967 119.070 0.002 0.000 2.918 218 H HA 0.512 5.068 4.556 0.000 0.000 0.303 218 H C -0.390 174.940 175.328 0.003 0.000 1.380 218 H CA -0.363 55.687 56.048 0.002 0.000 1.134 218 H CB 0.748 30.512 29.762 0.002 0.000 1.842 218 H HN -0.001 nan 8.280 nan 0.000 0.533 219 R N 0.128 120.675 120.500 0.077 0.000 3.165 219 R HA -0.255 4.085 4.340 0.000 0.000 0.684 219 R C -0.339 175.921 176.300 -0.067 0.000 0.241 219 R CA 1.886 58.002 56.100 0.027 0.000 2.095 219 R CB -0.757 29.628 30.300 0.141 0.000 0.706 219 R HN 0.733 nan 8.270 nan 0.000 0.673 220 K N -0.874 119.497 120.400 -0.048 0.000 1.480 220 K HA -0.014 4.306 4.320 0.000 0.000 0.806 220 K C -1.443 175.151 176.600 -0.011 0.000 1.374 220 K CA 0.414 56.671 56.287 -0.049 0.000 0.777 220 K CB -0.483 31.992 32.500 -0.042 0.000 2.728 220 K HN 0.379 nan 8.250 nan 0.000 0.256 221 V N 3.921 123.838 119.914 0.005 0.000 3.050 221 V HA -0.224 3.896 4.120 0.000 0.000 0.283 221 V C 1.176 177.277 176.094 0.011 0.000 1.384 221 V CA 1.017 63.328 62.300 0.018 0.000 1.419 221 V CB -0.201 31.634 31.823 0.020 0.000 0.820 221 V HN 0.382 nan 8.190 nan 0.000 0.463 222 L N 7.587 128.819 121.223 0.015 0.000 2.260 222 L HA 0.529 4.869 4.340 0.000 0.000 0.289 222 L C 0.521 177.398 176.870 0.012 0.000 1.057 222 L CA 0.081 54.929 54.840 0.012 0.000 0.811 222 L CB 0.475 42.542 42.059 0.014 0.000 1.184 222 L HN 0.639 nan 8.230 nan 0.000 0.429 223 R N 2.140 122.646 120.500 0.010 0.000 2.744 223 R HA 0.172 4.512 4.340 0.000 0.000 0.279 223 R C -0.419 175.886 176.300 0.009 0.000 0.977 223 R CA -0.959 55.147 56.100 0.010 0.000 0.906 223 R CB 1.743 32.048 30.300 0.008 0.000 1.197 223 R HN 0.561 nan 8.270 nan 0.000 0.463 224 D N 1.504 121.910 120.400 0.010 0.000 2.713 224 D HA -0.207 4.433 4.640 0.000 0.000 0.231 224 D C -0.044 176.263 176.300 0.011 0.000 1.173 224 D CA 0.555 54.562 54.000 0.011 0.000 0.628 224 D CB -0.284 40.521 40.800 0.009 0.000 1.033 224 D HN 0.530 nan 8.370 nan 0.000 0.419 225 N N 0.094 118.801 118.700 0.012 0.000 2.512 225 N HA -0.113 4.627 4.740 0.000 0.000 0.183 225 N C 1.826 177.345 175.510 0.016 0.000 1.073 225 N CA 0.089 53.146 53.050 0.012 0.000 0.911 225 N CB 0.088 38.583 38.487 0.013 0.000 0.964 225 N HN 0.436 nan 8.380 nan 0.000 0.447 226 I N 1.729 122.310 120.570 0.019 0.000 2.700 226 I HA -0.185 3.985 4.170 0.000 0.000 0.261 226 I C 1.755 177.885 176.117 0.022 0.000 1.219 226 I CA 1.167 62.481 61.300 0.024 0.000 1.463 226 I CB -0.053 37.963 38.000 0.027 0.000 1.092 226 I HN -0.016 nan 8.210 nan 0.000 0.452 227 Q N -0.057 119.752 119.800 0.016 0.000 2.472 227 Q HA 0.113 4.453 4.340 0.000 0.000 0.208 227 Q C 2.089 178.092 176.000 0.005 0.000 0.958 227 Q CA 0.884 56.693 55.803 0.011 0.000 0.932 227 Q CB -0.307 28.435 28.738 0.006 0.000 1.007 227 Q HN 0.611 nan 8.270 nan 0.000 0.508 228 G N 0.549 109.354 108.800 0.008 0.000 2.484 228 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 228 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 228 G C 0.806 175.710 174.900 0.007 0.000 1.130 228 G CA -0.063 45.041 45.100 0.005 0.000 0.784 228 G HN 0.186 nan 8.290 nan 0.000 0.543 229 I N 3.539 124.118 120.570 0.014 0.000 2.278 229 I HA 0.125 4.295 4.170 0.000 0.000 0.300 229 I C 1.203 177.328 176.117 0.015 0.000 1.174 229 I CA -0.619 60.692 61.300 0.019 0.000 1.347 229 I CB -1.097 36.921 38.000 0.030 0.000 1.473 229 I HN 0.006 nan 8.210 nan 0.000 0.595 230 T N 1.565 116.118 114.554 -0.003 0.000 2.802 230 T HA 0.104 4.454 4.350 0.000 0.000 0.305 230 T C 1.320 175.989 174.700 -0.052 0.000 1.053 230 T CA -0.433 61.648 62.100 -0.032 0.000 1.058 230 T CB 1.614 70.458 68.868 -0.041 0.000 0.988 230 T HN 0.630 nan 8.240 nan 0.000 0.539 231 K N 1.020 121.323 120.400 -0.161 0.000 2.063 231 K HA -0.074 4.246 4.320 0.000 0.000 0.208 231 K C -0.858 175.642 176.600 -0.166 0.000 1.048 231 K CA 1.374 57.441 56.287 -0.366 0.000 0.928 231 K CB -1.231 30.870 32.500 -0.665 0.000 0.713 231 K HN 0.444 nan 8.250 nan 0.000 0.442 232 P HA -0.092 nan 4.420 nan 0.000 0.217 232 P C 0.896 178.198 177.300 0.003 0.000 1.150 232 P CA 1.773 64.849 63.100 -0.040 0.000 0.832 232 P CB -0.026 31.649 31.700 -0.042 0.000 0.787 233 A N -0.614 122.208 122.820 0.003 0.000 1.902 233 A HA -0.165 4.155 4.320 0.000 0.000 0.217 233 A C 2.173 179.783 177.584 0.043 0.000 1.181 233 A CA 1.405 53.453 52.037 0.019 0.000 0.623 233 A CB -1.614 17.394 19.000 0.014 0.000 0.818 233 A HN 0.111 nan 8.150 nan 0.000 0.443 234 I N -0.783 119.834 120.570 0.079 0.000 2.315 234 I HA -0.237 3.933 4.170 0.000 0.000 0.248 234 I C 2.671 178.867 176.117 0.131 0.000 1.117 234 I CA 0.908 62.283 61.300 0.125 0.000 1.404 234 I CB -0.331 37.818 38.000 0.248 0.000 1.071 234 I HN 0.268 nan 8.210 nan 0.000 0.419 235 R N 0.869 121.466 120.500 0.162 0.000 2.073 235 R HA -0.123 4.217 4.340 0.000 0.000 0.234 235 R C 2.369 178.707 176.300 0.064 0.000 1.134 235 R CA 1.231 57.413 56.100 0.135 0.000 0.952 235 R CB -0.629 29.743 30.300 0.120 0.000 0.850 235 R HN 0.420 nan 8.270 nan 0.000 0.433 236 R N 0.712 121.239 120.500 0.045 0.000 2.083 236 R HA -0.089 4.251 4.340 0.000 0.000 0.237 236 R C 2.513 178.823 176.300 0.017 0.000 1.137 236 R CA 1.273 57.389 56.100 0.025 0.000 0.951 236 R CB -0.507 29.804 30.300 0.018 0.000 0.851 236 R HN 0.191 nan 8.270 nan 0.000 0.434 237 L N 0.047 121.281 121.223 0.017 0.000 2.083 237 L HA -0.159 4.181 4.340 0.000 0.000 0.209 237 L C 2.670 179.538 176.870 -0.003 0.000 1.083 237 L CA 1.224 56.065 54.840 0.002 0.000 0.752 237 L CB -0.511 41.545 42.059 -0.004 0.000 0.899 237 L HN 0.253 nan 8.230 nan 0.000 0.433 238 A N -0.433 122.391 122.820 0.005 0.000 1.930 238 A HA -0.146 4.174 4.320 0.000 0.000 0.217 238 A C 2.368 179.950 177.584 -0.003 0.000 1.175 238 A CA 1.031 53.064 52.037 -0.005 0.000 0.627 238 A CB -0.310 18.687 19.000 -0.004 0.000 0.815 238 A HN 0.219 nan 8.150 nan 0.000 0.443 239 R N -0.398 120.106 120.500 0.007 0.000 2.073 239 R HA -0.114 4.226 4.340 0.000 0.000 0.234 239 R C 2.286 178.586 176.300 -0.000 0.000 1.134 239 R CA 1.688 57.791 56.100 0.005 0.000 0.952 239 R CB -0.773 29.534 30.300 0.011 0.000 0.850 239 R HN 0.657 nan 8.270 nan 0.000 0.433 240 R N 0.238 120.737 120.500 -0.001 0.000 2.152 240 R HA -0.083 4.257 4.340 0.000 0.000 0.232 240 R C 1.818 178.112 176.300 -0.010 0.000 1.117 240 R CA 1.575 57.672 56.100 -0.005 0.000 0.981 240 R CB -0.401 29.895 30.300 -0.006 0.000 0.870 240 R HN 0.298 nan 8.270 nan 0.000 0.451 241 G N -1.308 107.484 108.800 -0.013 0.000 3.026 241 G HA2 0.149 4.109 3.960 0.000 0.000 0.208 241 G HA3 0.149 4.109 3.960 0.000 0.000 0.208 241 G C 0.744 175.634 174.900 -0.015 0.000 1.169 241 G CA 0.279 45.368 45.100 -0.018 0.000 0.788 241 G HN 0.526 nan 8.290 nan 0.000 0.533 242 G N -1.087 107.706 108.800 -0.011 0.000 2.136 242 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 242 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 242 G C 0.181 175.076 174.900 -0.010 0.000 0.989 242 G CA 0.111 45.205 45.100 -0.009 0.000 0.682 242 G HN 0.666 nan 8.290 nan 0.000 0.522 243 V N 0.557 120.464 119.914 -0.010 0.000 2.498 243 V HA 0.399 4.519 4.120 0.000 0.000 0.279 243 V C 1.498 177.588 176.094 -0.006 0.000 1.048 243 V CA 0.730 63.023 62.300 -0.012 0.000 0.967 243 V CB 1.639 33.450 31.823 -0.020 0.000 0.988 243 V HN 0.382 nan 8.190 nan 0.000 0.473 244 K N 3.756 124.153 120.400 -0.006 0.000 2.276 244 K HA 0.219 4.539 4.320 0.000 0.000 0.198 244 K C 0.898 177.500 176.600 0.002 0.000 1.052 244 K CA 0.281 56.567 56.287 -0.001 0.000 0.984 244 K CB 0.427 32.926 32.500 -0.002 0.000 0.836 244 K HN 0.591 nan 8.250 nan 0.000 0.490 245 R N 0.750 121.248 120.500 -0.004 0.000 2.574 245 R HA 0.412 4.752 4.340 0.000 0.000 0.288 245 R C -1.593 174.695 176.300 -0.019 0.000 1.004 245 R CA -0.471 55.627 56.100 -0.003 0.000 0.895 245 R CB 1.328 31.627 30.300 -0.003 0.000 1.191 245 R HN 0.014 nan 8.270 nan 0.000 0.444 246 I N 3.312 123.873 120.570 -0.016 0.000 2.418 246 I HA 0.244 4.414 4.170 0.000 0.000 0.287 246 I C 0.179 176.253 176.117 -0.072 0.000 1.008 246 I CA -0.791 60.467 61.300 -0.070 0.000 1.104 246 I CB 2.044 39.995 38.000 -0.082 0.000 1.264 246 I HN 0.651 nan 8.210 nan 0.000 0.438 247 S N 3.735 119.373 115.700 -0.104 0.000 2.592 247 S HA 0.233 4.703 4.470 0.000 0.000 0.271 247 S C 1.426 175.967 174.600 -0.098 0.000 1.326 247 S CA -0.047 58.113 58.200 -0.068 0.000 1.024 247 S CB 1.562 64.727 63.200 -0.058 0.000 0.921 247 S HN 0.861 nan 8.310 nan 0.000 0.527 248 G N 1.340 110.149 108.800 0.014 0.000 2.507 248 G HA2 -0.151 3.809 3.960 0.000 0.000 0.221 248 G HA3 -0.151 3.809 3.960 0.000 0.000 0.221 248 G C 1.071 176.008 174.900 0.062 0.000 1.119 248 G CA 0.831 45.996 45.100 0.109 0.000 0.751 248 G HN 0.741 nan 8.290 nan 0.000 0.574 249 L N 0.571 121.778 121.223 -0.026 0.000 2.599 249 L HA 0.159 4.500 4.340 0.000 0.000 0.230 249 L C 2.301 179.106 176.870 -0.107 0.000 1.141 249 L CA -0.404 54.420 54.840 -0.028 0.000 0.877 249 L CB -0.120 41.927 42.059 -0.021 0.000 1.009 249 L HN 0.101 nan 8.230 nan 0.000 0.447 250 I N -0.394 120.009 120.570 -0.278 0.000 2.286 250 I HA -0.275 3.895 4.170 0.000 0.000 0.248 250 I C 2.378 178.297 176.117 -0.331 0.000 1.115 250 I CA 1.810 62.898 61.300 -0.354 0.000 1.392 250 I CB -0.785 36.915 38.000 -0.500 0.000 1.065 250 I HN 0.267 nan 8.210 nan 0.000 0.418 251 Y N 0.897 121.195 120.300 -0.003 0.000 2.145 251 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 251 Y C 2.666 178.565 175.900 -0.001 0.000 1.145 251 Y CA 1.186 59.284 58.100 -0.003 0.000 1.148 251 Y CB -0.531 37.928 38.460 -0.002 0.000 0.981 251 Y HN 0.080 nan 8.280 nan 0.000 0.507 252 E N 0.475 120.751 120.200 0.127 0.000 2.107 252 E HA -0.173 4.177 4.350 0.000 0.000 0.191 252 E C 1.978 178.600 176.600 0.036 0.000 0.982 252 E CA 1.066 57.511 56.400 0.075 0.000 0.809 252 E CB -0.070 29.667 29.700 0.062 0.000 0.756 252 E HN 0.410 nan 8.360 nan 0.000 0.459 253 E N -0.846 119.358 120.200 0.007 0.000 2.106 253 E HA -0.111 4.239 4.350 0.000 0.000 0.192 253 E C 1.756 178.355 176.600 -0.003 0.000 0.984 253 E CA 1.735 58.131 56.400 -0.006 0.000 0.806 253 E CB -0.264 29.417 29.700 -0.031 0.000 0.750 253 E HN 0.181 nan 8.360 nan 0.000 0.458 254 T N 0.222 114.772 114.554 -0.007 0.000 2.821 254 T HA -0.083 4.267 4.350 0.000 0.000 0.267 254 T C 1.766 176.480 174.700 0.022 0.000 1.046 254 T CA 1.244 63.344 62.100 -0.000 0.000 1.139 254 T CB -0.168 68.700 68.868 0.001 0.000 0.871 254 T HN 0.170 nan 8.240 nan 0.000 0.454 255 R N 0.498 121.022 120.500 0.040 0.000 2.081 255 R HA -0.026 4.315 4.340 0.000 0.000 0.235 255 R C 2.908 179.232 176.300 0.039 0.000 1.131 255 R CA 1.328 57.454 56.100 0.044 0.000 0.960 255 R CB -0.736 29.594 30.300 0.050 0.000 0.856 255 R HN 0.431 nan 8.270 nan 0.000 0.436 256 G N 0.392 109.212 108.800 0.033 0.000 2.418 256 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 256 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 256 G C 1.450 176.374 174.900 0.040 0.000 1.158 256 G CA 0.669 45.788 45.100 0.032 0.000 0.771 256 G HN 0.136 nan 8.290 nan 0.000 0.545 257 V N 0.562 120.497 119.914 0.035 0.000 2.427 257 V HA -0.082 4.038 4.120 0.000 0.000 0.248 257 V C 2.629 178.769 176.094 0.076 0.000 1.051 257 V CA 1.494 63.822 62.300 0.045 0.000 1.048 257 V CB -0.249 31.584 31.823 0.017 0.000 0.666 257 V HN 0.364 nan 8.190 nan 0.000 0.456 258 L N 0.485 121.742 121.223 0.058 0.000 2.056 258 L HA -0.131 4.209 4.340 0.000 0.000 0.207 258 L C 2.351 179.302 176.870 0.134 0.000 1.078 258 L CA 2.115 57.005 54.840 0.084 0.000 0.749 258 L CB -0.847 41.239 42.059 0.045 0.000 0.901 258 L HN 0.228 nan 8.230 nan 0.000 0.433 259 K N -1.055 119.398 120.400 0.089 0.000 2.032 259 K HA -0.149 4.171 4.320 0.000 0.000 0.209 259 K C 1.923 178.570 176.600 0.079 0.000 1.048 259 K CA 1.865 58.197 56.287 0.075 0.000 0.927 259 K CB -0.147 32.382 32.500 0.049 0.000 0.712 259 K HN 0.291 nan 8.250 nan 0.000 0.441 260 V N 0.958 120.922 119.914 0.083 0.000 2.343 260 V HA -0.240 3.880 4.120 0.000 0.000 0.247 260 V C 2.006 178.150 176.094 0.083 0.000 1.051 260 V CA 1.954 64.296 62.300 0.068 0.000 1.036 260 V CB -0.564 31.299 31.823 0.067 0.000 0.654 260 V HN 0.347 nan 8.190 nan 0.000 0.451 261 F N 0.092 120.043 119.950 0.002 0.000 2.102 261 F HA -0.183 4.344 4.527 0.000 0.000 0.298 261 F C 2.103 177.904 175.800 0.001 0.000 1.105 261 F CA 1.744 59.745 58.000 0.001 0.000 1.239 261 F CB -0.209 38.791 39.000 -0.000 0.000 0.991 261 F HN 0.006 nan 8.300 nan 0.000 0.474 262 L N 0.083 121.394 121.223 0.145 0.000 2.046 262 L HA -0.210 4.130 4.340 0.000 0.000 0.208 262 L C 2.391 179.229 176.870 -0.054 0.000 1.077 262 L CA 1.742 56.606 54.840 0.040 0.000 0.747 262 L CB -0.674 41.450 42.059 0.109 0.000 0.896 262 L HN 0.220 nan 8.230 nan 0.000 0.432 263 E N -0.197 119.987 120.200 -0.028 0.000 2.077 263 E HA -0.210 4.140 4.350 0.000 0.000 0.193 263 E C 1.892 178.447 176.600 -0.076 0.000 0.989 263 E CA 1.190 57.568 56.400 -0.037 0.000 0.800 263 E CB -0.136 29.555 29.700 -0.015 0.000 0.746 263 E HN 0.476 nan 8.360 nan 0.000 0.452 264 N N 0.524 119.154 118.700 -0.116 0.000 2.084 264 N HA -0.121 4.619 4.740 0.000 0.000 0.190 264 N C 1.984 177.389 175.510 -0.175 0.000 1.030 264 N CA 0.991 53.956 53.050 -0.141 0.000 0.849 264 N CB -0.335 38.055 38.487 -0.162 0.000 1.012 264 N HN 0.023 nan 8.380 nan 0.000 0.423 265 V N 1.520 121.267 119.914 -0.278 0.000 2.379 265 V HA -0.094 4.026 4.120 0.000 0.000 0.245 265 V C 2.297 178.327 176.094 -0.107 0.000 1.044 265 V CA 0.973 63.134 62.300 -0.233 0.000 1.036 265 V CB -0.351 31.257 31.823 -0.359 0.000 0.664 265 V HN 0.185 nan 8.190 nan 0.000 0.453 266 I N -0.052 120.463 120.570 -0.091 0.000 2.226 266 I HA -0.263 3.907 4.170 0.000 0.000 0.245 266 I C 2.768 178.869 176.117 -0.027 0.000 1.100 266 I CA 1.782 63.058 61.300 -0.041 0.000 1.374 266 I CB -0.414 37.569 38.000 -0.029 0.000 1.057 266 I HN 0.242 nan 8.210 nan 0.000 0.413 267 R N 1.016 121.490 120.500 -0.043 0.000 2.096 267 R HA -0.244 4.097 4.340 0.000 0.000 0.240 267 R C 1.809 178.083 176.300 -0.044 0.000 1.139 267 R CA 2.413 58.489 56.100 -0.040 0.000 0.952 267 R CB -0.266 30.005 30.300 -0.049 0.000 0.854 267 R HN 0.291 nan 8.270 nan 0.000 0.436 268 D N 0.071 120.444 120.400 -0.045 0.000 2.117 268 D HA -0.074 4.566 4.640 0.000 0.000 0.198 268 D C 1.787 178.116 176.300 0.048 0.000 0.982 268 D CA 1.504 55.476 54.000 -0.048 0.000 0.828 268 D CB -0.329 40.468 40.800 -0.006 0.000 0.967 268 D HN 0.415 nan 8.370 nan 0.000 0.464 269 A N 0.530 123.409 122.820 0.100 0.000 1.883 269 A HA -0.156 4.164 4.320 0.000 0.000 0.217 269 A C 2.468 180.134 177.584 0.138 0.000 1.186 269 A CA 1.333 53.472 52.037 0.170 0.000 0.624 269 A CB -0.814 18.230 19.000 0.072 0.000 0.822 269 A HN 0.156 nan 8.150 nan 0.000 0.444 270 V N -0.218 119.732 119.914 0.059 0.000 2.515 270 V HA -0.197 3.923 4.120 0.000 0.000 0.250 270 V C 2.680 178.796 176.094 0.036 0.000 1.058 270 V CA 2.323 64.649 62.300 0.044 0.000 1.064 270 V CB -1.107 30.726 31.823 0.016 0.000 0.675 270 V HN 0.624 nan 8.190 nan 0.000 0.461 271 T N -0.994 113.551 114.554 -0.015 0.000 2.746 271 T HA -0.191 4.159 4.350 0.000 0.000 0.267 271 T C 1.728 176.400 174.700 -0.045 0.000 1.039 271 T CA 1.693 63.747 62.100 -0.077 0.000 1.142 271 T CB -0.350 68.403 68.868 -0.191 0.000 0.866 271 T HN 0.515 nan 8.240 nan 0.000 0.444 272 Y N 1.493 121.834 120.300 0.068 0.000 2.242 272 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 272 Y C 3.006 178.981 175.900 0.124 0.000 1.137 272 Y CA 1.001 59.165 58.100 0.106 0.000 1.181 272 Y CB -0.648 37.892 38.460 0.134 0.000 0.989 272 Y HN 0.168 nan 8.280 nan 0.000 0.527 273 T N -0.223 114.472 114.554 0.235 0.000 2.643 273 T HA -0.201 4.149 4.350 0.000 0.000 0.264 273 T C 1.609 176.377 174.700 0.114 0.000 1.045 273 T CA 1.720 63.910 62.100 0.150 0.000 1.155 273 T CB -0.306 68.620 68.868 0.098 0.000 0.863 273 T HN 0.393 nan 8.240 nan 0.000 0.420 274 E N -0.016 120.237 120.200 0.088 0.000 2.085 274 E HA -0.225 4.125 4.350 0.000 0.000 0.194 274 E C 2.136 178.769 176.600 0.054 0.000 0.994 274 E CA 1.364 57.797 56.400 0.054 0.000 0.801 274 E CB -0.240 29.481 29.700 0.036 0.000 0.743 274 E HN 0.576 nan 8.360 nan 0.000 0.453 275 H N 0.253 119.341 119.070 0.030 0.000 2.387 275 H HA -0.056 4.500 4.556 0.000 0.000 0.299 275 H C 1.633 176.990 175.328 0.049 0.000 1.099 275 H CA 1.703 57.770 56.048 0.032 0.000 1.315 275 H CB 0.001 29.786 29.762 0.037 0.000 1.380 275 H HN 0.142 nan 8.280 nan 0.000 0.513 276 A N 0.001 122.867 122.820 0.077 0.000 2.238 276 A HA 0.090 4.410 4.320 0.000 0.000 0.208 276 A C 0.743 178.322 177.584 -0.008 0.000 1.177 276 A CA 0.529 52.591 52.037 0.041 0.000 0.804 276 A CB -0.213 18.860 19.000 0.121 0.000 0.823 276 A HN 0.552 nan 8.150 nan 0.000 0.482 277 K N -0.999 119.387 120.400 -0.024 0.000 3.117 277 K HA -0.167 4.153 4.320 0.000 0.000 0.269 277 K C -0.185 176.417 176.600 0.003 0.000 1.098 277 K CA 0.809 57.083 56.287 -0.022 0.000 0.785 277 K CB -1.225 31.250 32.500 -0.042 0.000 1.242 277 K HN 0.637 nan 8.250 nan 0.000 0.491 278 R N 0.059 120.572 120.500 0.022 0.000 2.856 278 R HA 0.369 4.709 4.340 0.000 0.000 0.258 278 R C 0.748 177.063 176.300 0.025 0.000 1.066 278 R CA -0.828 55.288 56.100 0.026 0.000 1.045 278 R CB 0.850 31.173 30.300 0.039 0.000 1.178 278 R HN 0.013 nan 8.270 nan 0.000 0.499 279 K N -0.074 120.339 120.400 0.021 0.000 2.402 279 K HA 0.161 4.481 4.320 0.000 0.000 0.204 279 K C -0.470 176.143 176.600 0.021 0.000 1.056 279 K CA 0.295 56.593 56.287 0.019 0.000 1.069 279 K CB 1.372 33.880 32.500 0.014 0.000 0.888 279 K HN 0.423 nan 8.250 nan 0.000 0.546 280 T N 1.681 116.250 114.554 0.024 0.000 2.772 280 T HA 0.241 4.591 4.350 0.000 0.000 0.288 280 T C -0.155 174.561 174.700 0.028 0.000 0.994 280 T CA -0.519 61.595 62.100 0.023 0.000 0.951 280 T CB 2.056 70.936 68.868 0.020 0.000 0.933 280 T HN -0.239 nan 8.240 nan 0.000 0.447 281 V N 5.186 125.114 119.914 0.024 0.000 2.521 281 V HA 0.255 4.375 4.120 0.000 0.000 0.286 281 V C 1.220 177.320 176.094 0.009 0.000 1.034 281 V CA -0.316 61.998 62.300 0.024 0.000 1.045 281 V CB 0.211 32.044 31.823 0.016 0.000 0.974 281 V HN 1.077 nan 8.190 nan 0.000 0.480 282 T N 2.340 116.897 114.554 0.006 0.000 2.912 282 T HA 0.618 4.968 4.350 0.000 0.000 0.280 282 T C 1.239 175.906 174.700 -0.056 0.000 0.989 282 T CA -0.120 61.970 62.100 -0.016 0.000 0.995 282 T CB 1.798 70.658 68.868 -0.014 0.000 1.077 282 T HN 0.653 nan 8.240 nan 0.000 0.531 283 A N 0.797 123.581 122.820 -0.060 0.000 1.972 283 A HA 0.008 4.328 4.320 0.000 0.000 0.219 283 A C 2.293 179.774 177.584 -0.172 0.000 1.169 283 A CA 1.068 53.047 52.037 -0.097 0.000 0.635 283 A CB -0.859 18.143 19.000 0.003 0.000 0.810 283 A HN 0.754 nan 8.150 nan 0.000 0.446 284 M N 0.110 119.578 119.600 -0.219 0.000 2.229 284 M HA -0.093 4.387 4.480 0.000 0.000 0.264 284 M C 1.271 177.197 176.300 -0.623 0.000 1.063 284 M CA 1.113 56.104 55.300 -0.515 0.000 1.114 284 M CB -1.374 30.926 32.600 -0.500 0.000 1.387 284 M HN 0.361 nan 8.290 nan 0.000 0.420 285 D N 0.112 120.367 120.400 -0.242 0.000 2.117 285 D HA -0.108 4.532 4.640 0.000 0.000 0.197 285 D C 2.228 178.495 176.300 -0.055 0.000 0.987 285 D CA 1.125 55.090 54.000 -0.058 0.000 0.829 285 D CB -0.111 40.734 40.800 0.075 0.000 0.961 285 D HN 0.180 nan 8.370 nan 0.000 0.460 286 V N 0.779 120.630 119.914 -0.104 0.000 2.358 286 V HA -0.178 3.942 4.120 0.000 0.000 0.246 286 V C 2.712 178.745 176.094 -0.102 0.000 1.047 286 V CA 0.866 63.114 62.300 -0.086 0.000 1.035 286 V CB -0.404 31.339 31.823 -0.133 0.000 0.658 286 V HN 0.036 nan 8.190 nan 0.000 0.452 287 V N -0.762 119.038 119.914 -0.190 0.000 2.332 287 V HA -0.319 3.801 4.120 0.000 0.000 0.248 287 V C 2.162 178.214 176.094 -0.070 0.000 1.055 287 V CA 2.271 64.481 62.300 -0.149 0.000 1.038 287 V CB -0.812 30.878 31.823 -0.221 0.000 0.651 287 V HN 0.572 nan 8.190 nan 0.000 0.450 288 Y N 0.010 120.229 120.300 -0.135 0.000 2.242 288 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 288 Y C 2.567 178.425 175.900 -0.070 0.000 1.137 288 Y CA 0.668 58.621 58.100 -0.245 0.000 1.181 288 Y CB -0.376 37.647 38.460 -0.729 0.000 0.989 288 Y HN 0.254 nan 8.280 nan 0.000 0.527 289 A N 0.359 123.290 122.820 0.185 0.000 1.898 289 A HA -0.147 4.173 4.320 0.000 0.000 0.216 289 A C 2.148 179.793 177.584 0.101 0.000 1.181 289 A CA 1.289 53.468 52.037 0.236 0.000 0.620 289 A CB -0.980 18.120 19.000 0.166 0.000 0.819 289 A HN 0.464 nan 8.150 nan 0.000 0.442 290 L N -0.972 120.283 121.223 0.053 0.000 2.093 290 L HA -0.170 4.170 4.340 0.000 0.000 0.208 290 L C 2.572 179.480 176.870 0.063 0.000 1.085 290 L CA 1.702 56.564 54.840 0.037 0.000 0.755 290 L CB -0.320 41.763 42.059 0.040 0.000 0.904 290 L HN 0.314 nan 8.230 nan 0.000 0.435 291 K N 0.471 120.924 120.400 0.089 0.000 2.057 291 K HA -0.141 4.179 4.320 0.000 0.000 0.207 291 K C 2.186 178.836 176.600 0.083 0.000 1.049 291 K CA 1.353 57.696 56.287 0.093 0.000 0.931 291 K CB -0.068 32.507 32.500 0.124 0.000 0.714 291 K HN 0.079 nan 8.250 nan 0.000 0.440 292 R N 0.065 120.628 120.500 0.104 0.000 2.091 292 R HA -0.125 4.215 4.340 0.000 0.000 0.238 292 R C 2.140 178.470 176.300 0.050 0.000 1.136 292 R CA 1.689 57.843 56.100 0.089 0.000 0.959 292 R CB -0.210 30.164 30.300 0.124 0.000 0.856 292 R HN 0.423 nan 8.270 nan 0.000 0.437 293 Q N -0.686 119.137 119.800 0.039 0.000 2.444 293 Q HA 0.031 4.371 4.340 0.000 0.000 0.206 293 Q C 0.647 176.669 176.000 0.036 0.000 0.948 293 Q CA 0.491 56.305 55.803 0.019 0.000 0.946 293 Q CB 0.667 29.397 28.738 -0.015 0.000 1.027 293 Q HN 0.610 nan 8.270 nan 0.000 0.513 294 G N 1.598 110.424 108.800 0.043 0.000 2.143 294 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 294 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 294 G C 0.090 175.016 174.900 0.043 0.000 0.981 294 G CA -0.178 44.946 45.100 0.040 0.000 0.665 294 G HN 0.186 nan 8.290 nan 0.000 0.528 295 R N 1.438 121.972 120.500 0.057 0.000 3.559 295 R HA 0.275 4.615 4.340 0.000 0.000 0.273 295 R C 0.122 176.449 176.300 0.046 0.000 1.423 295 R CA -0.192 55.946 56.100 0.064 0.000 1.581 295 R CB -0.182 30.195 30.300 0.127 0.000 1.338 295 R HN 0.256 nan 8.270 nan 0.000 0.667 296 T N 2.269 116.834 114.554 0.018 0.000 2.866 296 T HA -0.010 4.340 4.350 0.000 0.000 0.293 296 T C 0.199 174.888 174.700 -0.018 0.000 1.005 296 T CA 0.319 62.429 62.100 0.016 0.000 1.162 296 T CB 0.355 69.215 68.868 -0.013 0.000 0.968 296 T HN 0.193 nan 8.240 nan 0.000 0.530 297 L N 5.275 126.545 121.223 0.078 0.000 2.333 297 L HA 0.505 4.845 4.340 0.000 0.000 0.280 297 L C -1.443 175.617 176.870 0.316 0.000 1.004 297 L CA -0.758 54.157 54.840 0.125 0.000 0.820 297 L CB 0.769 42.904 42.059 0.128 0.000 1.247 297 L HN 0.455 nan 8.230 nan 0.000 0.416 298 Y N 3.812 124.177 120.300 0.109 0.000 2.361 298 Y HA 0.649 5.199 4.550 0.000 0.000 0.332 298 Y C 1.213 177.163 175.900 0.083 0.000 1.101 298 Y CA -1.048 57.100 58.100 0.080 0.000 1.137 298 Y CB 1.890 40.375 38.460 0.040 0.000 1.207 298 Y HN 0.743 nan 8.280 nan 0.000 0.463 299 G N 1.518 110.408 108.800 0.151 0.000 2.205 299 G HA2 -0.215 3.745 3.960 0.000 0.000 0.180 299 G HA3 -0.215 3.745 3.960 0.000 0.000 0.180 299 G C -0.227 174.405 174.900 -0.445 0.000 1.004 299 G CA -0.438 44.582 45.100 -0.133 0.000 0.670 299 G HN 0.455 nan 8.290 nan 0.000 0.496 300 F N 0.728 120.683 119.950 0.009 0.000 2.790 300 F HA 0.501 5.028 4.527 0.000 0.000 0.371 300 F C 1.529 177.301 175.800 -0.047 0.000 1.293 300 F CA 0.268 58.257 58.000 -0.018 0.000 1.205 300 F CB 1.278 40.265 39.000 -0.021 0.000 1.047 300 F HN 0.748 nan 8.300 nan 0.000 0.510 301 G N -0.025 108.803 108.800 0.046 0.000 2.175 301 G HA2 0.063 4.023 3.960 0.000 0.000 0.244 301 G HA3 0.063 4.023 3.960 0.000 0.000 0.244 301 G C 0.365 175.266 174.900 0.001 0.000 0.982 301 G CA -0.160 44.943 45.100 0.006 0.000 0.641 301 G HN 0.988 nan 8.290 nan 0.000 0.527 302 G N 0.000 108.829 108.800 0.048 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.141 45.100 0.068 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925