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_E 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 0.000 176.538 176.600 -0.103 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 -0.165 0.000 1.064 224 Y N 1.348 121.701 120.300 0.089 0.000 2.420 224 Y HA 0.041 4.591 4.550 0.000 0.000 0.292 224 Y C 1.920 177.893 175.900 0.122 0.000 1.119 224 Y CA 0.463 58.677 58.100 0.190 0.000 1.229 224 Y CB -0.099 38.634 38.460 0.454 0.000 1.026 224 Y HN -0.072 nan 8.280 nan 0.000 0.554 225 I N 0.845 121.481 120.570 0.110 0.000 2.300 225 I HA -0.287 3.883 4.170 0.000 0.000 0.252 225 I C -0.511 175.613 176.117 0.011 0.000 1.119 225 I CA 1.594 62.885 61.300 -0.015 0.000 1.384 225 I CB -1.763 36.141 38.000 -0.160 0.000 1.062 225 I HN 0.164 nan 8.210 nan 0.000 0.426 226 P HA -0.110 nan 4.420 nan 0.000 0.214 226 P C 1.564 178.892 177.300 0.046 0.000 1.167 226 P CA 1.366 64.476 63.100 0.017 0.000 0.882 226 P CB -0.087 31.610 31.700 -0.005 0.000 0.777 227 R N -0.493 120.054 120.500 0.078 0.000 2.200 227 R HA -0.054 4.286 4.340 0.000 0.000 0.234 227 R C 2.534 178.914 176.300 0.133 0.000 1.127 227 R CA 0.869 57.032 56.100 0.104 0.000 0.989 227 R CB -0.896 29.488 30.300 0.140 0.000 0.869 227 R HN 0.289 nan 8.270 nan 0.000 0.459 228 I N 0.459 121.126 120.570 0.162 0.000 2.235 228 I HA -0.165 4.005 4.170 0.000 0.000 0.241 228 I C 2.245 178.381 176.117 0.031 0.000 1.085 228 I CA 1.186 62.570 61.300 0.140 0.000 1.378 228 I CB -0.250 37.805 38.000 0.093 0.000 1.076 228 I HN 0.149 nan 8.210 nan 0.000 0.415 229 A N 0.887 123.708 122.820 0.000 0.000 1.958 229 A HA -0.304 4.016 4.320 0.000 0.000 0.221 229 A C 1.992 179.575 177.584 -0.002 0.000 1.178 229 A CA 2.176 54.202 52.037 -0.018 0.000 0.642 229 A CB -0.891 18.105 19.000 -0.007 0.000 0.816 229 A HN 0.661 nan 8.150 nan 0.000 0.453 230 E N -0.116 120.094 120.200 0.016 0.000 2.082 230 E HA -0.269 4.081 4.350 0.000 0.000 0.215 230 E C 1.326 177.932 176.600 0.011 0.000 1.048 230 E CA 1.565 57.975 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 0.617 nan 8.360 nan 0.000 0.466 231 D N 0.053 120.463 120.400 0.016 0.000 2.317 231 D HA -0.005 4.636 4.640 0.000 0.000 0.211 231 D C 1.199 177.494 176.300 -0.009 0.000 0.966 231 D CA 0.631 54.635 54.000 0.007 0.000 0.876 231 D CB 0.033 40.843 40.800 0.016 0.000 0.927 231 D HN 0.205 nan 8.370 nan 0.000 0.519 232 M N -0.200 119.387 119.600 -0.021 0.000 1.855 232 M HA 0.163 4.643 4.480 0.000 0.000 0.221 232 M C 0.540 176.824 176.300 -0.026 0.000 1.275 232 M CA 0.351 55.627 55.300 -0.041 0.000 0.937 232 M CB 0.542 33.096 32.600 -0.077 0.000 1.279 232 M HN -0.340 nan 8.290 nan 0.000 0.490 233 T N -0.019 114.518 114.554 -0.029 0.000 2.906 233 T HA 0.314 4.665 4.350 0.000 0.000 0.295 233 T C 0.520 175.215 174.700 -0.008 0.000 1.061 233 T CA -0.654 61.438 62.100 -0.014 0.000 1.000 233 T CB 1.957 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 1.986 122.556 120.570 0.001 0.000 2.361 234 I HA -0.122 4.049 4.170 0.000 0.000 0.251 234 I C 2.067 178.194 176.117 0.015 0.000 1.133 234 I CA 1.847 63.152 61.300 0.009 0.000 1.413 234 I CB -0.171 37.835 38.000 0.010 0.000 1.073 234 I HN 0.640 nan 8.210 nan 0.000 0.424 235 Q N -0.249 119.558 119.800 0.012 0.000 2.204 235 Q HA -0.103 4.237 4.340 0.000 0.000 0.198 235 Q C 1.946 177.958 176.000 0.020 0.000 0.946 235 Q CA 1.284 57.097 55.803 0.017 0.000 0.859 235 Q CB -0.033 28.712 28.738 0.012 0.000 0.946 235 Q HN 0.630 nan 8.270 nan 0.000 0.474 236 E N 1.450 121.657 120.200 0.011 0.000 2.006 236 E HA -0.130 4.220 4.350 0.000 0.000 0.192 236 E C 2.117 178.740 176.600 0.039 0.000 0.993 236 E CA 0.947 57.354 56.400 0.012 0.000 0.808 236 E CB -0.307 29.383 29.700 -0.016 0.000 0.764 236 E HN 0.261 nan 8.360 nan 0.000 0.449 237 A N 2.148 124.975 122.820 0.011 0.000 1.958 237 A HA -0.324 3.996 4.320 0.000 0.000 0.221 237 A C 2.134 179.790 177.584 0.121 0.000 1.178 237 A CA 2.160 54.223 52.037 0.042 0.000 0.642 237 A CB -0.690 18.306 19.000 -0.006 0.000 0.816 237 A HN 0.207 nan 8.150 nan 0.000 0.453 238 K N -0.117 120.324 120.400 0.068 0.000 1.980 238 K HA -0.258 4.063 4.320 0.000 0.000 0.223 238 K C 2.015 178.651 176.600 0.059 0.000 1.052 238 K CA 2.232 58.554 56.287 0.059 0.000 0.974 238 K CB -0.300 32.222 32.500 0.038 0.000 0.734 238 K HN 0.444 nan 8.250 nan 0.000 0.447 239 K N -0.299 120.131 120.400 0.051 0.000 2.160 239 K HA -0.193 4.128 4.320 0.000 0.000 0.206 239 K C 1.995 178.610 176.600 0.025 0.000 1.047 239 K CA 1.490 57.795 56.287 0.030 0.000 0.930 239 K CB -0.365 32.152 32.500 0.029 0.000 0.720 239 K HN 0.167 nan 8.250 nan 0.000 0.450 240 F N 1.800 121.696 119.950 -0.090 0.000 1.991 240 F HA -0.322 4.205 4.527 0.000 0.000 0.298 240 F C 2.345 178.049 175.800 -0.160 0.000 1.225 240 F CA 1.717 59.625 58.000 -0.153 0.000 1.187 240 F CB -1.046 37.836 39.000 -0.198 0.000 0.954 240 F HN 0.035 nan 8.300 nan 0.000 0.510 241 A N 0.596 123.227 122.820 -0.316 0.000 1.894 241 A HA -0.385 3.935 4.320 0.000 0.000 0.220 241 A C 2.416 179.898 177.584 -0.170 0.000 1.237 241 A CA 2.786 54.648 52.037 -0.293 0.000 0.660 241 A CB -1.415 17.619 19.000 0.057 0.000 0.835 241 A HN 0.612 nan 8.150 nan 0.000 0.461 242 R N -0.641 119.816 120.500 -0.072 0.000 2.154 242 R HA -0.197 4.144 4.340 0.000 0.000 0.248 242 R C 0.978 177.230 176.300 -0.081 0.000 1.155 242 R CA 1.788 57.864 56.100 -0.041 0.000 0.979 242 R CB -0.129 30.161 30.300 -0.016 0.000 0.869 242 R HN 0.474 nan 8.270 nan 0.000 0.452 243 E N 0.374 120.481 120.200 -0.155 0.000 2.304 243 E HA 0.049 4.399 4.350 0.000 0.000 0.212 243 E C -0.952 175.496 176.600 -0.253 0.000 1.185 243 E CA -0.009 56.291 56.400 -0.166 0.000 1.326 243 E CB -0.097 29.516 29.700 -0.146 0.000 1.283 243 E HN 0.256 nan 8.360 nan 0.000 0.440 244 N N 1.333 119.913 118.700 -0.200 0.000 2.453 244 N HA 0.041 4.781 4.740 0.000 0.000 0.267 244 N C -0.885 174.678 175.510 0.089 0.000 1.482 244 N CA -0.186 52.788 53.050 -0.128 0.000 0.841 244 N CB 0.367 38.584 38.487 -0.451 0.000 1.408 244 N HN 0.058 nan 8.380 nan 0.000 0.490 245 N N 0.891 119.608 118.700 0.028 0.000 2.754 245 N HA -0.142 4.598 4.740 0.000 0.000 0.248 245 N C -0.143 175.398 175.510 0.052 0.000 1.093 245 N CA 0.419 53.490 53.050 0.035 0.000 0.699 245 N CB -0.994 37.510 38.487 0.029 0.000 1.016 245 N HN 0.331 nan 8.380 nan 0.000 0.552 246 I N 0.279 120.893 120.570 0.074 0.000 3.874 246 I HA 0.113 4.284 4.170 0.000 0.000 0.331 246 I C 0.554 176.696 176.117 0.043 0.000 1.489 246 I CA 0.097 61.446 61.300 0.081 0.000 1.187 246 I CB -0.861 37.233 38.000 0.158 0.000 1.150 246 I HN 0.120 nan 8.210 nan 0.000 0.412 247 K N 1.198 121.611 120.400 0.023 0.000 7.314 247 K HA -0.186 4.135 4.320 0.000 0.000 0.694 247 K C 0.673 177.283 176.600 0.016 0.000 2.568 247 K CA 0.454 56.749 56.287 0.014 0.000 1.889 247 K CB 0.026 32.534 32.500 0.013 0.000 2.060 247 K HN 0.348 nan 8.250 nan 0.000 0.284 248 E N 1.237 121.443 120.200 0.010 0.000 2.158 248 E HA -0.100 4.250 4.350 0.000 0.000 0.191 248 E C 2.059 178.668 176.600 0.014 0.000 0.982 248 E CA 1.008 57.413 56.400 0.010 0.000 0.823 248 E CB 0.024 29.726 29.700 0.004 0.000 0.766 248 E HN 0.790 nan 8.360 nan 0.000 0.468 249 G N 2.208 111.015 108.800 0.012 0.000 2.422 249 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 249 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 249 G C 1.534 176.447 174.900 0.021 0.000 1.146 249 G CA 0.835 45.943 45.100 0.014 0.000 0.769 249 G HN 0.116 nan 8.290 nan 0.000 0.547 250 K N 0.017 120.431 120.400 0.024 0.000 2.002 250 K HA -0.038 4.282 4.320 0.000 0.000 0.209 250 K C 2.404 179.027 176.600 0.039 0.000 1.048 250 K CA 1.011 57.317 56.287 0.031 0.000 0.930 250 K CB -0.184 32.336 32.500 0.033 0.000 0.714 250 K HN 0.186 nan 8.250 nan 0.000 0.438 251 I N 2.505 123.099 120.570 0.039 0.000 2.361 251 I HA -0.250 3.920 4.170 0.000 0.000 0.251 251 I C 1.535 177.678 176.117 0.044 0.000 1.133 251 I CA 1.389 62.716 61.300 0.044 0.000 1.413 251 I CB -1.178 36.845 38.000 0.038 0.000 1.073 251 I HN 0.278 nan 8.210 nan 0.000 0.424 252 D N 1.056 121.478 120.400 0.038 0.000 2.182 252 D HA -0.236 4.405 4.640 0.000 0.000 0.201 252 D C 1.969 178.309 176.300 0.066 0.000 0.986 252 D CA 1.458 55.484 54.000 0.043 0.000 0.847 252 D CB -0.105 40.710 40.800 0.026 0.000 0.942 252 D HN 0.652 nan 8.370 nan 0.000 0.467 253 E N 1.197 121.433 120.200 0.060 0.000 2.047 253 E HA -0.133 4.217 4.350 0.000 0.000 0.191 253 E C 2.121 178.766 176.600 0.074 0.000 0.987 253 E CA 0.755 57.199 56.400 0.074 0.000 0.799 253 E CB -0.446 29.286 29.700 0.053 0.000 0.752 253 E HN 0.234 nan 8.360 nan 0.000 0.449 254 I N 1.634 122.239 120.570 0.057 0.000 3.176 254 I HA -0.141 4.030 4.170 0.000 0.000 0.275 254 I C 2.582 178.728 176.117 0.049 0.000 1.298 254 I CA 0.707 62.035 61.300 0.048 0.000 1.445 254 I CB -0.437 37.592 38.000 0.048 0.000 1.075 254 I HN 0.382 nan 8.210 nan 0.000 0.482 255 M N -0.276 119.363 119.600 0.066 0.000 2.191 255 M HA -0.091 4.389 4.480 0.000 0.000 0.262 255 M C 2.371 178.726 176.300 0.091 0.000 1.083 255 M CA 1.745 57.086 55.300 0.068 0.000 1.154 255 M CB -0.912 31.729 32.600 0.068 0.000 1.344 255 M HN 0.012 nan 8.290 nan 0.000 0.431 256 H N 0.803 119.880 119.070 0.012 0.000 2.495 256 H HA -0.033 4.523 4.556 0.000 0.000 0.287 256 H C 1.655 176.989 175.328 0.011 0.000 1.033 256 H CA 1.606 57.660 56.048 0.010 0.000 1.307 256 H CB -0.349 29.418 29.762 0.009 0.000 1.401 256 H HN 0.520 nan 8.280 nan 0.000 0.555 257 D N -0.008 120.372 120.400 -0.033 0.000 2.354 257 D HA -0.111 4.529 4.640 0.000 0.000 0.216 257 D C -0.184 176.049 176.300 -0.112 0.000 0.970 257 D CA 1.287 55.237 54.000 -0.083 0.000 0.905 257 D CB 0.011 40.806 40.800 -0.009 0.000 0.903 257 D HN 0.473 nan 8.370 nan 0.000 0.508 258 S N -1.212 114.427 115.700 -0.102 0.000 2.949 258 S HA 0.090 4.560 4.470 0.000 0.000 0.136 258 S C 0.990 175.568 174.600 -0.036 0.000 0.855 258 S CA -0.628 57.528 58.200 -0.073 0.000 0.869 258 S CB -1.518 61.658 63.200 -0.040 0.000 1.577 258 S HN 0.125 nan 8.310 nan 0.000 0.602 259 I N 0.714 121.265 120.570 -0.033 0.000 2.381 259 I HA -0.226 3.945 4.170 0.000 0.000 0.255 259 I C 1.393 177.512 176.117 0.004 0.000 1.140 259 I CA 1.523 62.828 61.300 0.008 0.000 1.404 259 I CB -0.155 37.863 38.000 0.031 0.000 1.075 259 I HN 0.584 nan 8.210 nan 0.000 0.433 260 Q N 0.311 120.106 119.800 -0.007 0.000 2.656 260 Q HA 0.225 4.565 4.340 0.000 0.000 0.389 260 Q C -1.057 174.938 176.000 -0.008 0.000 0.883 260 Q CA -0.159 55.641 55.803 -0.005 0.000 1.056 260 Q CB 0.826 29.561 28.738 -0.005 0.000 1.391 260 Q HN 0.090 nan 8.270 nan 0.000 0.399 261 D N -0.590 119.806 120.400 -0.006 0.000 2.470 261 D HA 0.163 4.804 4.640 0.000 0.000 0.233 261 D C -0.161 176.138 176.300 -0.001 0.000 1.372 261 D CA -0.222 53.774 54.000 -0.006 0.000 0.994 261 D CB 1.432 42.224 40.800 -0.012 0.000 1.377 261 D HN 0.014 nan 8.370 nan 0.000 0.586 262 T N 1.425 115.979 114.554 0.000 0.000 3.054 262 T HA 0.377 4.727 4.350 0.000 0.000 0.255 262 T C 1.582 176.284 174.700 0.002 0.000 1.035 262 T CA 0.437 62.539 62.100 0.002 0.000 0.941 262 T CB 0.603 69.472 68.868 0.002 0.000 1.026 262 T HN 0.440 nan 8.240 nan 0.000 0.533 263 A N 2.508 125.329 122.820 0.001 0.000 2.240 263 A HA -0.172 4.148 4.320 0.000 0.000 0.199 263 A C 2.076 179.662 177.584 0.004 0.000 1.172 263 A CA 1.401 53.438 52.037 0.001 0.000 0.807 263 A CB -0.589 18.411 19.000 -0.000 0.000 0.830 263 A HN 0.383 nan 8.150 nan 0.000 0.527 264 E N -1.435 118.768 120.200 0.004 0.000 2.230 264 E HA -0.125 4.225 4.350 0.000 0.000 0.192 264 E C 2.036 178.643 176.600 0.012 0.000 0.987 264 E CA 0.540 56.945 56.400 0.008 0.000 0.841 264 E CB -0.160 29.544 29.700 0.008 0.000 0.783 264 E HN 0.492 nan 8.360 nan 0.000 0.481 265 Q N 1.094 120.900 119.800 0.010 0.000 2.250 265 Q HA -0.245 4.095 4.340 0.000 0.000 0.215 265 Q C 1.893 177.905 176.000 0.021 0.000 1.002 265 Q CA 1.443 57.255 55.803 0.014 0.000 0.910 265 Q CB -0.369 28.374 28.738 0.009 0.000 0.939 265 Q HN 0.348 nan 8.270 nan 0.000 0.416 266 K N -0.161 120.248 120.400 0.015 0.000 1.965 266 K HA -0.090 4.231 4.320 0.000 0.000 0.214 266 K C 2.220 178.833 176.600 0.021 0.000 1.046 266 K CA 1.585 57.879 56.287 0.012 0.000 0.944 266 K CB -0.457 32.044 32.500 0.001 0.000 0.726 266 K HN 0.035 nan 8.250 nan 0.000 0.441 267 V N 1.860 121.785 119.914 0.017 0.000 2.469 267 V HA -0.270 3.850 4.120 0.000 0.000 0.251 267 V C 2.504 178.626 176.094 0.045 0.000 1.064 267 V CA 1.846 64.161 62.300 0.024 0.000 1.066 267 V CB -0.637 31.195 31.823 0.016 0.000 0.667 267 V HN 0.357 nan 8.190 nan 0.000 0.461 268 Q N 0.325 120.150 119.800 0.043 0.000 2.002 268 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 268 Q C 2.073 178.121 176.000 0.080 0.000 0.988 268 Q CA 2.083 57.919 55.803 0.054 0.000 0.843 268 Q CB -0.525 28.238 28.738 0.041 0.000 0.908 268 Q HN 0.607 nan 8.270 nan 0.000 0.420 269 L N -0.405 120.866 121.223 0.080 0.000 1.989 269 L HA -0.228 4.112 4.340 0.000 0.000 0.211 269 L C 2.447 179.417 176.870 0.168 0.000 1.071 269 L CA 1.222 56.128 54.840 0.111 0.000 0.749 269 L CB -0.634 41.482 42.059 0.096 0.000 0.890 269 L HN 0.296 nan 8.230 nan 0.000 0.431 270 L N -0.730 120.580 121.223 0.146 0.000 1.990 270 L HA -0.279 4.061 4.340 0.000 0.000 0.213 270 L C 2.630 179.658 176.870 0.264 0.000 1.072 270 L CA 1.087 56.038 54.840 0.186 0.000 0.755 270 L CB -0.631 41.461 42.059 0.055 0.000 0.889 270 L HN 0.274 nan 8.230 nan 0.000 0.432 271 L N -0.380 120.949 121.223 0.175 0.000 2.042 271 L HA -0.229 4.112 4.340 0.000 0.000 0.210 271 L C 2.574 179.588 176.870 0.240 0.000 1.076 271 L CA 1.754 56.707 54.840 0.189 0.000 0.749 271 L CB -0.637 41.486 42.059 0.107 0.000 0.893 271 L HN 0.283 nan 8.230 nan 0.000 0.432 272 C N -1.494 117.924 119.300 0.196 0.000 2.413 272 C HA -0.205 4.256 4.460 0.000 0.000 0.277 272 C C 2.480 177.580 174.990 0.183 0.000 1.265 272 C CA 0.728 59.842 59.018 0.160 0.000 1.752 272 C CB -1.619 26.196 27.740 0.125 0.000 1.998 272 C HN 0.880 nan 8.230 nan 0.000 0.489 273 W N 0.012 121.369 121.300 0.096 0.000 2.355 273 W HA -0.179 4.481 4.660 0.000 0.000 0.309 273 W C 2.481 179.076 176.519 0.126 0.000 1.206 273 W CA 1.730 59.124 57.345 0.081 0.000 1.284 273 W CB -0.881 28.638 29.460 0.099 0.000 1.145 273 W HN 0.455 nan 8.180 nan 0.000 0.502 274 Y N 1.602 122.006 120.300 0.173 0.000 2.069 274 Y HA -0.408 4.143 4.550 0.000 0.000 0.278 274 Y C 2.472 178.261 175.900 -0.185 0.000 1.175 274 Y CA 2.953 61.038 58.100 -0.025 0.000 1.134 274 Y CB -1.028 37.483 38.460 0.085 0.000 0.965 274 Y HN 0.160 nan 8.280 nan 0.000 0.498 275 Q N -1.018 118.761 119.800 -0.035 0.000 2.364 275 Q HA -0.178 4.163 4.340 0.000 0.000 0.209 275 Q C 2.477 178.327 176.000 -0.250 0.000 0.977 275 Q CA 1.133 56.841 55.803 -0.158 0.000 0.885 275 Q CB -0.280 28.436 28.738 -0.036 0.000 0.941 275 Q HN 0.441 nan 8.270 nan 0.000 0.464 276 S N 0.000 115.510 115.700 -0.318 0.000 2.344 276 S HA -0.214 4.256 4.470 0.000 0.000 0.217 276 S C 1.629 175.989 174.600 -0.400 0.000 1.033 276 S CA 1.616 59.595 58.200 -0.369 0.000 1.017 276 S CB -0.082 62.812 63.200 -0.510 0.000 0.941 276 S HN 0.587 nan 8.310 nan 0.000 0.430 277 H N -0.073 118.554 119.070 -0.738 0.000 2.298 277 H HA 0.394 4.951 4.556 0.000 0.000 0.331 277 H C 0.941 175.978 175.328 -0.485 0.000 1.161 277 H CA 1.291 56.997 56.048 -0.571 0.000 1.711 277 H CB -0.928 28.442 29.762 -0.653 0.000 1.512 277 H HN 0.547 nan 8.280 nan 0.000 0.604 278 G N 1.522 109.946 108.800 -0.627 0.000 2.222 278 G HA2 -0.286 3.674 3.960 0.000 0.000 0.234 278 G HA3 -0.286 3.674 3.960 0.000 0.000 0.234 278 G C 0.261 174.816 174.900 -0.574 0.000 0.698 278 G CA 1.280 45.980 45.100 -0.667 0.000 1.094 278 G HN 0.742 nan 8.290 nan 0.000 0.316 279 K N -0.214 119.857 120.400 -0.549 0.000 2.979 279 K HA 0.348 4.668 4.320 0.000 0.000 0.274 279 K C 0.431 176.916 176.600 -0.191 0.000 2.540 279 K CA 0.444 56.497 56.287 -0.389 0.000 1.434 279 K CB -0.079 32.100 32.500 -0.535 0.000 2.788 279 K HN 1.040 nan 8.250 nan 0.000 0.378 280 S N 0.984 116.598 115.700 -0.143 0.000 2.547 280 S HA 0.399 4.870 4.470 0.000 0.000 0.281 280 S C -1.020 173.727 174.600 0.245 0.000 1.118 280 S CA -0.349 57.893 58.200 0.070 0.000 0.947 280 S CB 1.772 65.008 63.200 0.059 0.000 1.053 280 S HN 0.427 nan 8.310 nan 0.000 0.482 281 D N 0.593 121.135 120.400 0.236 0.000 2.751 281 D HA -0.223 4.417 4.640 0.000 0.000 0.233 281 D C 1.191 177.657 176.300 0.278 0.000 1.149 281 D CA 1.013 55.174 54.000 0.269 0.000 0.682 281 D CB -1.480 39.439 40.800 0.198 0.000 1.068 281 D HN 0.795 nan 8.370 nan 0.000 0.429 282 A N -0.710 122.262 122.820 0.253 0.000 1.972 282 A HA -0.196 4.125 4.320 0.000 0.000 0.219 282 A C 1.814 179.506 177.584 0.180 0.000 1.169 282 A CA 1.312 53.477 52.037 0.214 0.000 0.635 282 A CB -0.576 18.471 19.000 0.079 0.000 0.810 282 A HN 0.400 nan 8.150 nan 0.000 0.446 283 Y N 0.148 120.670 120.300 0.370 0.000 2.224 283 Y HA -0.235 4.315 4.550 0.000 0.000 0.289 283 Y C 2.704 178.780 175.900 0.294 0.000 1.146 283 Y CA 1.675 60.002 58.100 0.378 0.000 1.182 283 Y CB -0.512 38.151 38.460 0.339 0.000 0.983 283 Y HN 0.408 nan 8.280 nan 0.000 0.524 284 Q N -0.040 119.972 119.800 0.353 0.000 2.050 284 Q HA -0.189 4.152 4.340 0.000 0.000 0.202 284 Q C 1.606 177.715 176.000 0.182 0.000 0.980 284 Q CA 1.514 57.455 55.803 0.230 0.000 0.840 284 Q CB -0.175 28.668 28.738 0.174 0.000 0.898 284 Q HN 0.511 nan 8.270 nan 0.000 0.424 285 D N 0.639 121.158 120.400 0.199 0.000 2.178 285 D HA -0.136 4.504 4.640 0.000 0.000 0.201 285 D C 1.890 178.262 176.300 0.119 0.000 0.980 285 D CA 0.661 54.778 54.000 0.195 0.000 0.842 285 D CB -0.035 40.940 40.800 0.291 0.000 0.948 285 D HN 0.116 nan 8.370 nan 0.000 0.472 286 L N 0.737 122.027 121.223 0.112 0.000 2.093 286 L HA -0.064 4.276 4.340 0.000 0.000 0.208 286 L C 2.043 178.861 176.870 -0.086 0.000 1.085 286 L CA 1.275 56.031 54.840 -0.140 0.000 0.755 286 L CB -0.300 41.609 42.059 -0.249 0.000 0.904 286 L HN -0.047 nan 8.230 nan 0.000 0.435 287 I N -0.895 119.712 120.570 0.063 0.000 2.188 287 I HA -0.230 3.941 4.170 0.000 0.000 0.237 287 I C 2.407 178.565 176.117 0.070 0.000 1.073 287 I CA 1.040 62.392 61.300 0.088 0.000 1.359 287 I CB -0.429 37.675 38.000 0.173 0.000 1.083 287 I HN 0.138 nan 8.210 nan 0.000 0.412 288 K N 1.066 121.515 120.400 0.081 0.000 2.020 288 K HA -0.170 4.150 4.320 0.000 0.000 0.212 288 K C 2.136 178.768 176.600 0.053 0.000 1.050 288 K CA 1.798 58.121 56.287 0.061 0.000 0.929 288 K CB -0.649 31.886 32.500 0.059 0.000 0.714 288 K HN 0.462 nan 8.250 nan 0.000 0.443 289 G N 1.487 110.320 108.800 0.055 0.000 2.422 289 G HA2 -0.239 3.722 3.960 0.000 0.000 0.218 289 G HA3 -0.239 3.722 3.960 0.000 0.000 0.218 289 G C 1.462 176.450 174.900 0.146 0.000 1.146 289 G CA 0.363 45.471 45.100 0.014 0.000 0.769 289 G HN 0.192 nan 8.290 nan 0.000 0.547 290 L N -0.361 121.068 121.223 0.343 0.000 2.191 290 L HA 0.044 4.384 4.340 0.000 0.000 0.212 290 L C 2.746 179.681 176.870 0.109 0.000 1.103 290 L CA 1.424 56.432 54.840 0.280 0.000 0.769 290 L CB -0.108 41.852 42.059 -0.165 0.000 0.908 290 L HN 0.187 nan 8.230 nan 0.000 0.438 291 K N -0.537 119.902 120.400 0.065 0.000 2.186 291 K HA -0.078 4.242 4.320 0.000 0.000 0.202 291 K C 1.854 178.472 176.600 0.029 0.000 1.052 291 K CA 0.693 57.001 56.287 0.035 0.000 0.965 291 K CB 0.241 32.757 32.500 0.027 0.000 0.746 291 K HN 0.230 nan 8.250 nan 0.000 0.457 292 K N -0.306 120.110 120.400 0.027 0.000 2.418 292 K HA 0.058 4.378 4.320 0.000 0.000 0.195 292 K C 0.898 177.496 176.600 -0.004 0.000 1.035 292 K CA 0.471 56.761 56.287 0.005 0.000 1.003 292 K CB 0.521 33.017 32.500 -0.008 0.000 0.793 292 K HN 0.015 nan 8.250 nan 0.000 0.494 293 A N 1.392 124.220 122.820 0.014 0.000 2.640 293 A HA 0.077 4.398 4.320 0.000 0.000 0.282 293 A C -0.399 177.199 177.584 0.023 0.000 1.357 293 A CA -0.108 51.932 52.037 0.005 0.000 0.946 293 A CB -0.346 18.665 19.000 0.018 0.000 1.065 293 A HN 0.344 nan 8.150 nan 0.000 0.541 294 E N -1.879 118.330 120.200 0.016 0.000 2.476 294 E HA -0.246 4.104 4.350 0.000 0.000 0.251 294 E C 0.547 177.156 176.600 0.016 0.000 1.130 294 E CA 0.517 56.925 56.400 0.013 0.000 0.736 294 E CB -2.066 27.639 29.700 0.007 0.000 1.298 294 E HN 0.787 nan 8.360 nan 0.000 0.400 295 C N -0.816 118.497 119.300 0.022 0.000 3.814 295 C HA 0.201 4.661 4.460 0.000 0.000 0.247 295 C C 1.263 176.254 174.990 0.001 0.000 1.881 295 C CA 0.485 59.509 59.018 0.009 0.000 1.457 295 C CB -0.197 27.544 27.740 0.002 0.000 1.670 295 C HN 0.646 nan 8.230 nan 0.000 0.727 296 R N -0.154 120.346 120.500 0.001 0.000 3.531 296 R HA -0.196 4.144 4.340 0.000 0.000 0.280 296 R C 0.385 176.681 176.300 -0.006 0.000 1.130 296 R CA 0.707 56.807 56.100 -0.000 0.000 0.757 296 R CB -1.423 28.879 30.300 0.003 0.000 1.218 296 R HN 0.700 nan 8.270 nan 0.000 0.454 297 R N -3.815 116.675 120.500 -0.016 0.000 2.700 297 R HA 0.055 4.396 4.340 0.000 0.000 0.151 297 R C 1.268 177.549 176.300 -0.031 0.000 0.918 297 R CA 0.340 56.429 56.100 -0.018 0.000 1.891 297 R CB -0.067 30.223 30.300 -0.016 0.000 1.667 297 R HN 0.010 nan 8.270 nan 0.000 0.523 298 T N 2.769 117.287 114.554 -0.060 0.000 2.851 298 T HA -0.039 4.311 4.350 0.000 0.000 0.262 298 T C 1.677 176.326 174.700 -0.084 0.000 1.043 298 T CA 1.431 63.472 62.100 -0.098 0.000 1.140 298 T CB -0.084 68.672 68.868 -0.187 0.000 0.872 298 T HN 0.144 nan 8.240 nan 0.000 0.446 299 L N 0.785 121.958 121.223 -0.084 0.000 2.349 299 L HA 0.034 4.374 4.340 0.000 0.000 0.220 299 L C 1.529 178.436 176.870 0.061 0.000 1.130 299 L CA 1.550 56.386 54.840 -0.007 0.000 0.791 299 L CB -0.927 41.128 42.059 -0.007 0.000 0.918 299 L HN -0.028 nan 8.230 nan 0.000 0.444 300 D N 1.079 121.491 120.400 0.020 0.000 2.103 300 D HA -0.109 4.531 4.640 0.000 0.000 0.199 300 D C 2.072 178.379 176.300 0.012 0.000 0.978 300 D CA 1.368 55.376 54.000 0.012 0.000 0.829 300 D CB -0.016 40.783 40.800 -0.001 0.000 0.981 300 D HN 0.504 nan 8.370 nan 0.000 0.464 301 K N -0.084 120.328 120.400 0.021 0.000 2.155 301 K HA -0.074 4.246 4.320 0.000 0.000 0.203 301 K C 1.918 178.548 176.600 0.050 0.000 1.052 301 K CA 0.395 56.695 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 0.080 nan 8.250 nan 0.000 0.448 302 F N 2.134 122.039 119.950 -0.076 0.000 2.367 302 F HA -0.064 4.464 4.527 0.001 0.000 0.298 302 F C 2.286 178.025 175.800 -0.103 0.000 1.094 302 F CA 1.050 58.999 58.000 -0.085 0.000 1.409 302 F CB -0.006 38.933 39.000 -0.102 0.000 1.064 302 F HN -0.029 nan 8.300 nan 0.000 0.528 303 Q N 0.063 119.801 119.800 -0.103 0.000 2.167 303 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 303 Q C 1.455 177.303 176.000 -0.253 0.000 0.970 303 Q CA 1.742 57.420 55.803 -0.208 0.000 0.855 303 Q CB -0.132 28.567 28.738 -0.064 0.000 0.911 303 Q HN 0.372 nan 8.270 nan 0.000 0.438 304 D N -0.437 119.863 120.400 -0.167 0.000 2.224 304 D HA -0.114 4.527 4.640 0.000 0.000 0.205 304 D C 1.783 177.982 176.300 -0.168 0.000 0.965 304 D CA 0.809 54.729 54.000 -0.134 0.000 0.852 304 D CB 0.131 40.891 40.800 -0.068 0.000 0.947 304 D HN 0.304 nan 8.370 nan 0.000 0.494 305 M N 0.100 119.560 119.600 -0.233 0.000 2.160 305 M HA -0.046 4.435 4.480 0.000 0.000 0.264 305 M C 2.394 178.450 176.300 -0.406 0.000 1.073 305 M CA 0.654 55.833 55.300 -0.201 0.000 1.142 305 M CB -0.849 31.701 32.600 -0.083 0.000 1.358 305 M HN -0.121 nan 8.290 nan 0.000 0.422 306 V N 0.439 119.817 119.914 -0.894 0.000 2.358 306 V HA -0.246 3.875 4.120 0.000 0.000 0.246 306 V C 2.457 178.251 176.094 -0.501 0.000 1.047 306 V CA 1.477 63.145 62.300 -1.054 0.000 1.035 306 V CB -0.784 30.311 31.823 -1.213 0.000 0.658 306 V HN 0.505 nan 8.190 nan 0.000 0.452 307 Q N 0.102 119.671 119.800 -0.386 0.000 2.045 307 Q HA -0.206 4.135 4.340 0.000 0.000 0.206 307 Q C 1.191 177.103 176.000 -0.148 0.000 0.991 307 Q CA 1.515 57.187 55.803 -0.219 0.000 0.851 307 Q CB -0.093 28.544 28.738 -0.167 0.000 0.911 307 Q HN 0.594 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 4.320 4.320 0.000 0.000 0.191 308 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 308 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543