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 3oq9_1_B DATA FIRST_RESID 223 DATA SEQUENCE KYIPRIAEDM TIQEAKKFAR ENNIKEGKID EIMHDSIQDT AEQKVQLLLC DATA SEQUENCE WYQSHGKSDA YQDLIKGLKK AECRRTLDKF QDMVQK 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 223 K HA 0.000 nan 4.320 nan 0.000 0.191 223 K C 0.000 176.537 176.600 -0.104 0.000 0.988 223 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 223 K CB 0.000 32.401 32.500 -0.166 0.000 1.064 224 Y N 1.334 121.688 120.300 0.089 0.000 2.475 224 Y HA 0.045 4.594 4.550 -0.002 0.000 0.289 224 Y C 1.913 177.886 175.900 0.122 0.000 1.121 224 Y CA 0.448 58.662 58.100 0.191 0.000 1.257 224 Y CB -0.088 38.645 38.460 0.456 0.000 1.026 224 Y HN -0.072 nan 8.280 nan 0.000 0.555 225 I N 0.857 121.492 120.570 0.109 0.000 2.300 225 I HA -0.286 3.883 4.170 -0.002 0.000 0.252 225 I C -0.515 175.608 176.117 0.010 0.000 1.119 225 I CA 1.581 62.872 61.300 -0.016 0.000 1.384 225 I CB -1.754 36.150 38.000 -0.161 0.000 1.062 225 I HN 0.164 nan 8.210 nan 0.000 0.426 226 P HA -0.109 nan 4.420 nan 0.000 0.214 226 P C 1.563 178.890 177.300 0.046 0.000 1.167 226 P CA 1.359 64.468 63.100 0.016 0.000 0.882 226 P CB -0.085 31.612 31.700 -0.005 0.000 0.777 227 R N -0.490 120.056 120.500 0.078 0.000 2.200 227 R HA -0.055 4.284 4.340 -0.002 0.000 0.234 227 R C 2.534 178.913 176.300 0.133 0.000 1.127 227 R CA 0.874 57.036 56.100 0.104 0.000 0.989 227 R CB -0.898 29.485 30.300 0.138 0.000 0.869 227 R HN 0.290 nan 8.270 nan 0.000 0.459 228 I N 0.460 121.127 120.570 0.162 0.000 2.235 228 I HA -0.164 4.005 4.170 -0.002 0.000 0.241 228 I C 2.244 178.380 176.117 0.031 0.000 1.085 228 I CA 1.184 62.568 61.300 0.140 0.000 1.378 228 I CB -0.253 37.803 38.000 0.093 0.000 1.076 228 I HN 0.149 nan 8.210 nan 0.000 0.415 229 A N 0.893 123.713 122.820 0.000 0.000 1.958 229 A HA -0.305 4.014 4.320 -0.002 0.000 0.221 229 A C 1.989 179.572 177.584 -0.002 0.000 1.178 229 A CA 2.178 54.204 52.037 -0.018 0.000 0.642 229 A CB -0.892 18.104 19.000 -0.007 0.000 0.816 229 A HN 0.663 nan 8.150 nan 0.000 0.453 230 E N -0.115 120.095 120.200 0.016 0.000 2.082 230 E HA -0.269 4.080 4.350 -0.002 0.000 0.215 230 E C 1.319 177.925 176.600 0.011 0.000 1.048 230 E CA 1.563 57.973 56.400 0.017 0.000 0.869 230 E CB -0.456 29.262 29.700 0.030 0.000 0.773 230 E HN 0.618 nan 8.360 nan 0.000 0.466 231 D N 0.055 120.464 120.400 0.016 0.000 2.317 231 D HA -0.003 4.636 4.640 -0.002 0.000 0.211 231 D C 1.197 177.492 176.300 -0.009 0.000 0.966 231 D CA 0.622 54.626 54.000 0.007 0.000 0.876 231 D CB 0.034 40.844 40.800 0.016 0.000 0.927 231 D HN 0.204 nan 8.370 nan 0.000 0.519 232 M N -0.194 119.393 119.600 -0.021 0.000 1.855 232 M HA 0.160 4.640 4.480 -0.002 0.000 0.221 232 M C 0.540 176.824 176.300 -0.027 0.000 1.275 232 M CA 0.362 55.637 55.300 -0.041 0.000 0.937 232 M CB 0.538 33.091 32.600 -0.077 0.000 1.279 232 M HN -0.339 nan 8.290 nan 0.000 0.490 233 T N -0.020 114.516 114.554 -0.029 0.000 2.906 233 T HA 0.314 4.663 4.350 -0.002 0.000 0.295 233 T C 0.519 175.214 174.700 -0.008 0.000 1.061 233 T CA -0.654 61.437 62.100 -0.014 0.000 1.000 233 T CB 1.956 70.818 68.868 -0.011 0.000 1.103 233 T HN 0.534 nan 8.240 nan 0.000 0.486 234 I N 1.999 122.569 120.570 0.000 0.000 2.361 234 I HA -0.123 4.046 4.170 -0.002 0.000 0.251 234 I C 2.072 178.198 176.117 0.015 0.000 1.133 234 I CA 1.846 63.151 61.300 0.009 0.000 1.413 234 I CB -0.172 37.834 38.000 0.009 0.000 1.073 234 I HN 0.641 nan 8.210 nan 0.000 0.424 235 Q N -0.234 119.573 119.800 0.012 0.000 2.163 235 Q HA -0.107 4.232 4.340 -0.002 0.000 0.198 235 Q C 1.948 177.960 176.000 0.020 0.000 0.954 235 Q CA 1.312 57.125 55.803 0.016 0.000 0.851 235 Q CB -0.045 28.700 28.738 0.012 0.000 0.928 235 Q HN 0.631 nan 8.270 nan 0.000 0.459 236 E N 1.461 121.667 120.200 0.011 0.000 2.006 236 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 236 E C 2.123 178.746 176.600 0.038 0.000 0.993 236 E CA 0.939 57.346 56.400 0.012 0.000 0.808 236 E CB -0.312 29.378 29.700 -0.016 0.000 0.764 236 E HN 0.263 nan 8.360 nan 0.000 0.449 237 A N 2.155 124.982 122.820 0.010 0.000 1.958 237 A HA -0.328 3.991 4.320 -0.002 0.000 0.221 237 A C 2.135 179.791 177.584 0.121 0.000 1.178 237 A CA 2.182 54.244 52.037 0.042 0.000 0.642 237 A CB -0.699 18.297 19.000 -0.007 0.000 0.816 237 A HN 0.211 nan 8.150 nan 0.000 0.453 238 K N -0.179 120.262 120.400 0.068 0.000 1.980 238 K HA -0.261 4.059 4.320 -0.002 0.000 0.223 238 K C 2.021 178.656 176.600 0.058 0.000 1.052 238 K CA 2.246 58.568 56.287 0.058 0.000 0.974 238 K CB -0.299 32.224 32.500 0.038 0.000 0.734 238 K HN 0.423 nan 8.250 nan 0.000 0.447 239 K N -0.325 120.105 120.400 0.050 0.000 2.160 239 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 239 K C 1.938 178.552 176.600 0.025 0.000 1.047 239 K CA 1.521 57.826 56.287 0.030 0.000 0.930 239 K CB -0.348 32.169 32.500 0.028 0.000 0.720 239 K HN 0.164 nan 8.250 nan 0.000 0.450 240 F N 1.634 121.530 119.950 -0.089 0.000 1.991 240 F HA -0.323 4.203 4.527 -0.002 0.000 0.298 240 F C 2.288 177.993 175.800 -0.159 0.000 1.225 240 F CA 1.739 59.648 58.000 -0.152 0.000 1.187 240 F CB -1.059 37.822 39.000 -0.198 0.000 0.954 240 F HN 0.038 nan 8.300 nan 0.000 0.510 241 A N 0.589 123.222 122.820 -0.312 0.000 1.894 241 A HA -0.387 3.932 4.320 -0.002 0.000 0.220 241 A C 2.414 179.898 177.584 -0.168 0.000 1.237 241 A CA 2.792 54.656 52.037 -0.289 0.000 0.660 241 A CB -1.414 17.620 19.000 0.057 0.000 0.835 241 A HN 0.613 nan 8.150 nan 0.000 0.461 242 R N -0.644 119.813 120.500 -0.071 0.000 2.154 242 R HA -0.196 4.143 4.340 -0.002 0.000 0.248 242 R C 0.983 177.236 176.300 -0.079 0.000 1.155 242 R CA 1.788 57.864 56.100 -0.040 0.000 0.979 242 R CB -0.127 30.163 30.300 -0.016 0.000 0.869 242 R HN 0.474 nan 8.270 nan 0.000 0.452 243 E N 0.367 120.476 120.200 -0.153 0.000 2.304 243 E HA 0.050 4.399 4.350 -0.002 0.000 0.212 243 E C -0.955 175.497 176.600 -0.248 0.000 1.185 243 E CA -0.012 56.290 56.400 -0.163 0.000 1.326 243 E CB -0.094 29.520 29.700 -0.144 0.000 1.283 243 E HN 0.254 nan 8.360 nan 0.000 0.440 244 N N 1.342 119.924 118.700 -0.196 0.000 2.453 244 N HA 0.042 4.781 4.740 -0.002 0.000 0.267 244 N C -0.884 174.681 175.510 0.092 0.000 1.482 244 N CA -0.185 52.792 53.050 -0.122 0.000 0.841 244 N CB 0.371 38.597 38.487 -0.434 0.000 1.408 244 N HN 0.059 nan 8.380 nan 0.000 0.490 245 N N 0.885 119.603 118.700 0.030 0.000 2.754 245 N HA -0.142 4.597 4.740 -0.002 0.000 0.248 245 N C -0.137 175.404 175.510 0.052 0.000 1.093 245 N CA 0.420 53.491 53.050 0.036 0.000 0.699 245 N CB -0.993 37.512 38.487 0.029 0.000 1.016 245 N HN 0.332 nan 8.380 nan 0.000 0.552 246 I N 0.285 120.899 120.570 0.074 0.000 3.874 246 I HA 0.114 4.283 4.170 -0.002 0.000 0.331 246 I C 0.559 176.702 176.117 0.043 0.000 1.489 246 I CA 0.101 61.449 61.300 0.081 0.000 1.187 246 I CB -0.867 37.228 38.000 0.159 0.000 1.150 246 I HN 0.120 nan 8.210 nan 0.000 0.412 247 K N 1.196 121.610 120.400 0.023 0.000 7.314 247 K HA -0.185 4.134 4.320 -0.002 0.000 0.694 247 K C 0.670 177.280 176.600 0.017 0.000 2.568 247 K CA 0.452 56.748 56.287 0.014 0.000 1.889 247 K CB 0.028 32.536 32.500 0.013 0.000 2.060 247 K HN 0.348 nan 8.250 nan 0.000 0.284 248 E N 1.230 121.436 120.200 0.010 0.000 2.158 248 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 248 E C 2.055 178.663 176.600 0.015 0.000 0.982 248 E CA 1.003 57.409 56.400 0.010 0.000 0.823 248 E CB 0.027 29.729 29.700 0.004 0.000 0.766 248 E HN 0.789 nan 8.360 nan 0.000 0.468 249 G N 2.205 111.013 108.800 0.012 0.000 2.422 249 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.218 249 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.218 249 G C 1.533 176.446 174.900 0.021 0.000 1.146 249 G CA 0.826 45.934 45.100 0.014 0.000 0.769 249 G HN 0.115 nan 8.290 nan 0.000 0.547 250 K N 0.021 120.436 120.400 0.024 0.000 2.002 250 K HA -0.042 4.277 4.320 -0.002 0.000 0.209 250 K C 2.404 179.027 176.600 0.039 0.000 1.048 250 K CA 1.029 57.335 56.287 0.031 0.000 0.930 250 K CB -0.187 32.333 32.500 0.033 0.000 0.714 250 K HN 0.186 nan 8.250 nan 0.000 0.438 251 I N 2.505 123.098 120.570 0.039 0.000 2.361 251 I HA -0.251 3.918 4.170 -0.002 0.000 0.251 251 I C 1.538 177.681 176.117 0.044 0.000 1.133 251 I CA 1.391 62.717 61.300 0.044 0.000 1.413 251 I CB -1.181 36.842 38.000 0.038 0.000 1.073 251 I HN 0.279 nan 8.210 nan 0.000 0.424 252 D N 1.061 121.484 120.400 0.038 0.000 2.182 252 D HA -0.236 4.403 4.640 -0.002 0.000 0.201 252 D C 1.968 178.308 176.300 0.067 0.000 0.986 252 D CA 1.467 55.493 54.000 0.043 0.000 0.847 252 D CB -0.109 40.706 40.800 0.026 0.000 0.942 252 D HN 0.652 nan 8.370 nan 0.000 0.467 253 E N 1.191 121.427 120.200 0.060 0.000 2.047 253 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 253 E C 2.120 178.765 176.600 0.074 0.000 0.987 253 E CA 0.751 57.195 56.400 0.074 0.000 0.799 253 E CB -0.440 29.292 29.700 0.053 0.000 0.752 253 E HN 0.236 nan 8.360 nan 0.000 0.449 254 I N 1.625 122.230 120.570 0.057 0.000 3.176 254 I HA -0.137 4.032 4.170 -0.002 0.000 0.275 254 I C 2.580 178.726 176.117 0.048 0.000 1.298 254 I CA 0.695 62.024 61.300 0.048 0.000 1.445 254 I CB -0.429 37.599 38.000 0.048 0.000 1.075 254 I HN 0.379 nan 8.210 nan 0.000 0.482 255 M N -0.290 119.349 119.600 0.066 0.000 2.191 255 M HA -0.089 4.390 4.480 -0.002 0.000 0.262 255 M C 2.364 178.718 176.300 0.091 0.000 1.083 255 M CA 1.747 57.088 55.300 0.068 0.000 1.154 255 M CB -0.899 31.742 32.600 0.067 0.000 1.344 255 M HN 0.014 nan 8.290 nan 0.000 0.431 256 H N 0.791 119.868 119.070 0.012 0.000 2.495 256 H HA -0.026 4.529 4.556 -0.002 0.000 0.287 256 H C 1.655 176.989 175.328 0.011 0.000 1.033 256 H CA 1.580 57.634 56.048 0.010 0.000 1.307 256 H CB -0.338 29.430 29.762 0.009 0.000 1.401 256 H HN 0.516 nan 8.280 nan 0.000 0.555 257 D N 0.011 120.393 120.400 -0.031 0.000 2.354 257 D HA -0.113 4.526 4.640 -0.002 0.000 0.216 257 D C -0.181 176.052 176.300 -0.112 0.000 0.970 257 D CA 1.296 55.246 54.000 -0.082 0.000 0.905 257 D CB 0.010 40.805 40.800 -0.009 0.000 0.903 257 D HN 0.471 nan 8.370 nan 0.000 0.508 258 S N -1.215 114.424 115.700 -0.102 0.000 2.949 258 S HA 0.092 4.561 4.470 -0.002 0.000 0.136 258 S C 0.990 175.568 174.600 -0.037 0.000 0.855 258 S CA -0.630 57.526 58.200 -0.074 0.000 0.869 258 S CB -1.510 61.666 63.200 -0.040 0.000 1.577 258 S HN 0.125 nan 8.310 nan 0.000 0.602 259 I N 0.713 121.263 120.570 -0.033 0.000 2.479 259 I HA -0.225 3.944 4.170 -0.002 0.000 0.258 259 I C 1.407 177.527 176.117 0.004 0.000 1.165 259 I CA 1.521 62.825 61.300 0.007 0.000 1.422 259 I CB -0.154 37.864 38.000 0.030 0.000 1.087 259 I HN 0.585 nan 8.210 nan 0.000 0.441 260 Q N 0.286 120.082 119.800 -0.008 0.000 2.656 260 Q HA 0.221 4.560 4.340 -0.002 0.000 0.389 260 Q C -1.052 174.943 176.000 -0.008 0.000 0.883 260 Q CA -0.159 55.641 55.803 -0.005 0.000 1.056 260 Q CB 0.822 29.556 28.738 -0.005 0.000 1.391 260 Q HN 0.091 nan 8.270 nan 0.000 0.399 261 D N -0.614 119.782 120.400 -0.006 0.000 2.470 261 D HA 0.167 4.806 4.640 -0.002 0.000 0.233 261 D C -0.152 176.147 176.300 -0.001 0.000 1.372 261 D CA -0.224 53.772 54.000 -0.006 0.000 0.994 261 D CB 1.447 42.240 40.800 -0.012 0.000 1.377 261 D HN 0.009 nan 8.370 nan 0.000 0.586 262 T N 1.423 115.977 114.554 0.000 0.000 3.054 262 T HA 0.378 4.727 4.350 -0.002 0.000 0.255 262 T C 1.577 176.279 174.700 0.002 0.000 1.035 262 T CA 0.436 62.537 62.100 0.002 0.000 0.941 262 T CB 0.610 69.478 68.868 0.001 0.000 1.026 262 T HN 0.438 nan 8.240 nan 0.000 0.533 263 A N 2.514 125.334 122.820 0.001 0.000 2.240 263 A HA -0.171 4.148 4.320 -0.002 0.000 0.199 263 A C 2.074 179.661 177.584 0.004 0.000 1.172 263 A CA 1.401 53.439 52.037 0.001 0.000 0.807 263 A CB -0.591 18.409 19.000 -0.000 0.000 0.830 263 A HN 0.382 nan 8.150 nan 0.000 0.527 264 E N -1.436 118.766 120.200 0.004 0.000 2.230 264 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 264 E C 2.036 178.643 176.600 0.012 0.000 0.987 264 E CA 0.541 56.946 56.400 0.008 0.000 0.841 264 E CB -0.161 29.544 29.700 0.007 0.000 0.783 264 E HN 0.491 nan 8.360 nan 0.000 0.481 265 Q N 1.098 120.904 119.800 0.010 0.000 2.294 265 Q HA -0.244 4.095 4.340 -0.002 0.000 0.215 265 Q C 1.894 177.906 176.000 0.020 0.000 1.000 265 Q CA 1.436 57.247 55.803 0.014 0.000 0.916 265 Q CB -0.366 28.378 28.738 0.009 0.000 0.932 265 Q HN 0.347 nan 8.270 nan 0.000 0.420 266 K N -0.162 120.247 120.400 0.014 0.000 1.965 266 K HA -0.091 4.228 4.320 -0.002 0.000 0.214 266 K C 2.219 178.831 176.600 0.020 0.000 1.046 266 K CA 1.588 57.882 56.287 0.012 0.000 0.944 266 K CB -0.464 32.036 32.500 0.000 0.000 0.726 266 K HN 0.035 nan 8.250 nan 0.000 0.441 267 V N 1.865 121.790 119.914 0.017 0.000 2.453 267 V HA -0.273 3.846 4.120 -0.002 0.000 0.252 267 V C 2.508 178.629 176.094 0.045 0.000 1.068 267 V CA 1.859 64.173 62.300 0.024 0.000 1.070 267 V CB -0.641 31.191 31.823 0.016 0.000 0.664 267 V HN 0.359 nan 8.190 nan 0.000 0.461 268 Q N 0.324 120.150 119.800 0.043 0.000 2.002 268 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 268 Q C 2.073 178.121 176.000 0.080 0.000 0.988 268 Q CA 2.095 57.930 55.803 0.054 0.000 0.843 268 Q CB -0.531 28.232 28.738 0.041 0.000 0.908 268 Q HN 0.608 nan 8.270 nan 0.000 0.420 269 L N -0.403 120.868 121.223 0.080 0.000 1.989 269 L HA -0.230 4.109 4.340 -0.002 0.000 0.211 269 L C 2.450 179.420 176.870 0.167 0.000 1.071 269 L CA 1.233 56.139 54.840 0.110 0.000 0.749 269 L CB -0.637 41.479 42.059 0.095 0.000 0.890 269 L HN 0.298 nan 8.230 nan 0.000 0.431 270 L N -0.733 120.577 121.223 0.145 0.000 1.990 270 L HA -0.279 4.060 4.340 -0.002 0.000 0.213 270 L C 2.629 179.657 176.870 0.262 0.000 1.072 270 L CA 1.087 56.038 54.840 0.184 0.000 0.755 270 L CB -0.632 41.460 42.059 0.054 0.000 0.889 270 L HN 0.274 nan 8.230 nan 0.000 0.432 271 L N -0.389 120.939 121.223 0.175 0.000 2.042 271 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 271 L C 2.567 179.582 176.870 0.241 0.000 1.076 271 L CA 1.750 56.704 54.840 0.189 0.000 0.749 271 L CB -0.630 41.493 42.059 0.108 0.000 0.893 271 L HN 0.283 nan 8.230 nan 0.000 0.432 272 C N -1.521 117.897 119.300 0.198 0.000 2.413 272 C HA -0.201 4.258 4.460 -0.002 0.000 0.277 272 C C 2.478 177.580 174.990 0.186 0.000 1.265 272 C CA 0.703 59.818 59.018 0.161 0.000 1.752 272 C CB -1.611 26.204 27.740 0.125 0.000 1.998 272 C HN 0.880 nan 8.230 nan 0.000 0.489 273 W N 0.035 121.392 121.300 0.095 0.000 2.355 273 W HA -0.183 4.477 4.660 -0.000 0.000 0.309 273 W C 2.483 179.077 176.519 0.125 0.000 1.206 273 W CA 1.740 59.134 57.345 0.081 0.000 1.284 273 W CB -0.875 28.645 29.460 0.099 0.000 1.145 273 W HN 0.455 nan 8.180 nan 0.000 0.502 274 Y N 1.591 122.000 120.300 0.182 0.000 2.069 274 Y HA -0.403 4.146 4.550 -0.001 0.000 0.278 274 Y C 2.469 178.261 175.900 -0.180 0.000 1.175 274 Y CA 2.935 61.025 58.100 -0.016 0.000 1.134 274 Y CB -1.031 37.481 38.460 0.088 0.000 0.965 274 Y HN 0.159 nan 8.280 nan 0.000 0.498 275 Q N -1.012 118.769 119.800 -0.031 0.000 2.364 275 Q HA -0.177 4.162 4.340 -0.002 0.000 0.209 275 Q C 2.475 178.326 176.000 -0.249 0.000 0.977 275 Q CA 1.128 56.837 55.803 -0.157 0.000 0.885 275 Q CB -0.278 28.439 28.738 -0.036 0.000 0.941 275 Q HN 0.440 nan 8.270 nan 0.000 0.464 276 S N 0.007 115.517 115.700 -0.316 0.000 2.344 276 S HA -0.214 4.255 4.470 -0.002 0.000 0.217 276 S C 1.632 175.990 174.600 -0.402 0.000 1.033 276 S CA 1.616 59.594 58.200 -0.370 0.000 1.017 276 S CB -0.084 62.810 63.200 -0.510 0.000 0.941 276 S HN 0.587 nan 8.310 nan 0.000 0.430 277 H N -0.051 118.575 119.070 -0.740 0.000 2.298 277 H HA 0.392 4.948 4.556 -0.001 0.000 0.331 277 H C 0.946 175.982 175.328 -0.486 0.000 1.161 277 H CA 1.285 56.988 56.048 -0.574 0.000 1.711 277 H CB -0.947 28.418 29.762 -0.661 0.000 1.512 277 H HN 0.547 nan 8.280 nan 0.000 0.604 278 G N 1.624 110.046 108.800 -0.630 0.000 2.222 278 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.234 278 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.234 278 G C 0.285 174.840 174.900 -0.575 0.000 0.698 278 G CA 1.283 45.982 45.100 -0.669 0.000 1.094 278 G HN 0.736 nan 8.290 nan 0.000 0.316 279 K N -0.193 119.876 120.400 -0.552 0.000 2.979 279 K HA 0.323 4.642 4.320 -0.002 0.000 0.274 279 K C 0.421 176.906 176.600 -0.191 0.000 2.540 279 K CA 0.469 56.523 56.287 -0.389 0.000 1.434 279 K CB -0.070 32.111 32.500 -0.531 0.000 2.788 279 K HN 1.045 nan 8.250 nan 0.000 0.378 280 S N 1.007 116.619 115.700 -0.146 0.000 2.541 280 S HA 0.398 4.867 4.470 -0.002 0.000 0.280 280 S C -0.984 173.761 174.600 0.242 0.000 1.112 280 S CA -0.358 57.883 58.200 0.067 0.000 0.925 280 S CB 1.771 65.006 63.200 0.058 0.000 1.067 280 S HN 0.420 nan 8.310 nan 0.000 0.479 281 D N 0.594 121.134 120.400 0.234 0.000 2.751 281 D HA -0.224 4.415 4.640 -0.002 0.000 0.233 281 D C 1.193 177.659 176.300 0.278 0.000 1.149 281 D CA 1.012 55.174 54.000 0.269 0.000 0.682 281 D CB -1.468 39.451 40.800 0.199 0.000 1.068 281 D HN 0.797 nan 8.370 nan 0.000 0.429 282 A N -0.718 122.253 122.820 0.251 0.000 1.972 282 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 282 A C 1.810 179.502 177.584 0.180 0.000 1.169 282 A CA 1.292 53.458 52.037 0.215 0.000 0.635 282 A CB -0.569 18.479 19.000 0.080 0.000 0.810 282 A HN 0.399 nan 8.150 nan 0.000 0.446 283 Y N 0.156 120.678 120.300 0.370 0.000 2.274 283 Y HA -0.236 4.313 4.550 -0.001 0.000 0.290 283 Y C 2.702 178.778 175.900 0.292 0.000 1.145 283 Y CA 1.677 60.002 58.100 0.376 0.000 1.203 283 Y CB -0.514 38.148 38.460 0.336 0.000 0.984 283 Y HN 0.408 nan 8.280 nan 0.000 0.533 284 Q N -0.043 119.969 119.800 0.353 0.000 2.046 284 Q HA -0.188 4.151 4.340 -0.002 0.000 0.200 284 Q C 1.611 177.721 176.000 0.183 0.000 0.975 284 Q CA 1.509 57.451 55.803 0.231 0.000 0.836 284 Q CB -0.175 28.668 28.738 0.175 0.000 0.896 284 Q HN 0.510 nan 8.270 nan 0.000 0.428 285 D N 0.646 121.166 120.400 0.200 0.000 2.178 285 D HA -0.138 4.501 4.640 -0.002 0.000 0.201 285 D C 1.890 178.262 176.300 0.121 0.000 0.980 285 D CA 0.670 54.788 54.000 0.198 0.000 0.842 285 D CB -0.035 40.943 40.800 0.297 0.000 0.948 285 D HN 0.117 nan 8.370 nan 0.000 0.472 286 L N 0.725 122.015 121.223 0.112 0.000 2.093 286 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 286 L C 2.043 178.860 176.870 -0.088 0.000 1.085 286 L CA 1.269 56.023 54.840 -0.143 0.000 0.755 286 L CB -0.298 41.611 42.059 -0.251 0.000 0.904 286 L HN -0.047 nan 8.230 nan 0.000 0.435 287 I N -0.886 119.721 120.570 0.062 0.000 2.188 287 I HA -0.230 3.939 4.170 -0.002 0.000 0.237 287 I C 2.405 178.564 176.117 0.069 0.000 1.073 287 I CA 1.041 62.393 61.300 0.087 0.000 1.359 287 I CB -0.431 37.673 38.000 0.174 0.000 1.083 287 I HN 0.137 nan 8.210 nan 0.000 0.412 288 K N 1.074 121.523 120.400 0.081 0.000 2.020 288 K HA -0.172 4.147 4.320 -0.002 0.000 0.212 288 K C 2.137 178.769 176.600 0.053 0.000 1.050 288 K CA 1.807 58.130 56.287 0.060 0.000 0.929 288 K CB -0.662 31.873 32.500 0.059 0.000 0.714 288 K HN 0.464 nan 8.250 nan 0.000 0.443 289 G N 1.500 110.332 108.800 0.054 0.000 2.422 289 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 289 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 289 G C 1.463 176.448 174.900 0.142 0.000 1.146 289 G CA 0.380 45.488 45.100 0.013 0.000 0.769 289 G HN 0.194 nan 8.290 nan 0.000 0.547 290 L N -0.366 121.058 121.223 0.335 0.000 2.191 290 L HA 0.045 4.384 4.340 -0.002 0.000 0.212 290 L C 2.743 179.678 176.870 0.107 0.000 1.103 290 L CA 1.419 56.424 54.840 0.275 0.000 0.769 290 L CB -0.107 41.853 42.059 -0.165 0.000 0.908 290 L HN 0.188 nan 8.230 nan 0.000 0.438 291 K N -0.555 119.884 120.400 0.064 0.000 2.186 291 K HA -0.076 4.243 4.320 -0.002 0.000 0.202 291 K C 1.848 178.465 176.600 0.028 0.000 1.052 291 K CA 0.681 56.989 56.287 0.034 0.000 0.965 291 K CB 0.246 32.762 32.500 0.027 0.000 0.746 291 K HN 0.229 nan 8.250 nan 0.000 0.457 292 K N -0.323 120.093 120.400 0.026 0.000 2.418 292 K HA 0.065 4.384 4.320 -0.002 0.000 0.195 292 K C 0.884 177.482 176.600 -0.004 0.000 1.035 292 K CA 0.444 56.734 56.287 0.005 0.000 1.003 292 K CB 0.546 33.042 32.500 -0.007 0.000 0.793 292 K HN 0.012 nan 8.250 nan 0.000 0.494 293 A N 1.414 124.242 122.820 0.013 0.000 2.640 293 A HA 0.075 4.394 4.320 -0.002 0.000 0.282 293 A C -0.399 177.199 177.584 0.023 0.000 1.357 293 A CA -0.099 51.941 52.037 0.005 0.000 0.946 293 A CB -0.356 18.655 19.000 0.017 0.000 1.065 293 A HN 0.343 nan 8.150 nan 0.000 0.541 294 E N -1.857 118.352 120.200 0.016 0.000 2.476 294 E HA -0.248 4.101 4.350 -0.002 0.000 0.251 294 E C 0.550 177.160 176.600 0.016 0.000 1.130 294 E CA 0.516 56.923 56.400 0.012 0.000 0.736 294 E CB -2.051 27.653 29.700 0.007 0.000 1.298 294 E HN 0.789 nan 8.360 nan 0.000 0.400 295 C N -0.817 118.496 119.300 0.021 0.000 3.814 295 C HA 0.196 4.655 4.460 -0.002 0.000 0.247 295 C C 1.270 176.260 174.990 0.001 0.000 1.881 295 C CA 0.489 59.513 59.018 0.009 0.000 1.457 295 C CB -0.200 27.541 27.740 0.001 0.000 1.670 295 C HN 0.650 nan 8.230 nan 0.000 0.727 296 R N -0.159 120.341 120.500 0.001 0.000 3.531 296 R HA -0.198 4.141 4.340 -0.002 0.000 0.280 296 R C 0.390 176.686 176.300 -0.006 0.000 1.130 296 R CA 0.712 56.812 56.100 -0.000 0.000 0.757 296 R CB -1.418 28.884 30.300 0.003 0.000 1.218 296 R HN 0.699 nan 8.270 nan 0.000 0.454 297 R N -3.825 116.666 120.500 -0.016 0.000 2.700 297 R HA 0.055 4.394 4.340 -0.002 0.000 0.151 297 R C 1.270 177.551 176.300 -0.031 0.000 0.918 297 R CA 0.341 56.430 56.100 -0.018 0.000 1.891 297 R CB -0.069 30.221 30.300 -0.016 0.000 1.667 297 R HN 0.010 nan 8.270 nan 0.000 0.523 298 T N 2.783 117.301 114.554 -0.060 0.000 2.851 298 T HA -0.040 4.309 4.350 -0.002 0.000 0.262 298 T C 1.681 176.330 174.700 -0.084 0.000 1.043 298 T CA 1.444 63.486 62.100 -0.098 0.000 1.140 298 T CB -0.088 68.668 68.868 -0.186 0.000 0.872 298 T HN 0.145 nan 8.240 nan 0.000 0.446 299 L N 0.791 121.964 121.223 -0.083 0.000 2.349 299 L HA 0.032 4.372 4.340 -0.002 0.000 0.220 299 L C 1.534 178.441 176.870 0.062 0.000 1.130 299 L CA 1.554 56.390 54.840 -0.007 0.000 0.791 299 L CB -0.929 41.126 42.059 -0.007 0.000 0.918 299 L HN -0.029 nan 8.230 nan 0.000 0.444 300 D N 1.073 121.485 120.400 0.021 0.000 2.103 300 D HA -0.109 4.530 4.640 -0.002 0.000 0.199 300 D C 2.075 178.382 176.300 0.012 0.000 0.978 300 D CA 1.368 55.375 54.000 0.013 0.000 0.829 300 D CB -0.019 40.781 40.800 -0.001 0.000 0.981 300 D HN 0.503 nan 8.370 nan 0.000 0.464 301 K N -0.088 120.325 120.400 0.022 0.000 2.155 301 K HA -0.076 4.243 4.320 -0.002 0.000 0.203 301 K C 1.918 178.548 176.600 0.050 0.000 1.052 301 K CA 0.403 56.703 56.287 0.022 0.000 0.948 301 K CB -0.105 32.407 32.500 0.020 0.000 0.728 301 K HN 0.082 nan 8.250 nan 0.000 0.448 302 F N 2.118 122.023 119.950 -0.075 0.000 2.367 302 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 302 F C 2.289 178.028 175.800 -0.102 0.000 1.094 302 F CA 1.037 58.987 58.000 -0.084 0.000 1.409 302 F CB -0.003 38.937 39.000 -0.101 0.000 1.064 302 F HN -0.029 nan 8.300 nan 0.000 0.528 303 Q N 0.070 119.809 119.800 -0.100 0.000 2.167 303 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 303 Q C 1.458 177.307 176.000 -0.252 0.000 0.970 303 Q CA 1.750 57.430 55.803 -0.204 0.000 0.855 303 Q CB -0.134 28.567 28.738 -0.062 0.000 0.911 303 Q HN 0.371 nan 8.270 nan 0.000 0.438 304 D N -0.433 119.868 120.400 -0.165 0.000 2.224 304 D HA -0.115 4.524 4.640 -0.002 0.000 0.205 304 D C 1.784 177.983 176.300 -0.168 0.000 0.965 304 D CA 0.809 54.729 54.000 -0.133 0.000 0.852 304 D CB 0.131 40.890 40.800 -0.067 0.000 0.947 304 D HN 0.305 nan 8.370 nan 0.000 0.494 305 M N 0.098 119.557 119.600 -0.234 0.000 2.160 305 M HA -0.046 4.433 4.480 -0.002 0.000 0.264 305 M C 2.396 178.452 176.300 -0.406 0.000 1.073 305 M CA 0.655 55.834 55.300 -0.202 0.000 1.142 305 M CB -0.852 31.698 32.600 -0.084 0.000 1.358 305 M HN -0.121 nan 8.290 nan 0.000 0.422 306 V N 0.441 119.820 119.914 -0.892 0.000 2.358 306 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 306 V C 2.458 178.253 176.094 -0.499 0.000 1.047 306 V CA 1.474 63.143 62.300 -1.051 0.000 1.035 306 V CB -0.784 30.312 31.823 -1.213 0.000 0.658 306 V HN 0.505 nan 8.190 nan 0.000 0.452 307 Q N 0.100 119.670 119.800 -0.384 0.000 2.045 307 Q HA -0.204 4.135 4.340 -0.002 0.000 0.206 307 Q C 1.193 177.105 176.000 -0.148 0.000 0.991 307 Q CA 1.504 57.176 55.803 -0.218 0.000 0.851 307 Q CB -0.092 28.545 28.738 -0.167 0.000 0.911 307 Q HN 0.593 nan 8.270 nan 0.000 0.418 308 K N 0.000 120.324 120.400 -0.127 0.000 2.780 308 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 308 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 308 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543