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_A 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 -0.105 0.000 0.988 223 K CA 0.000 56.209 56.287 -0.129 0.000 0.838 223 K CB 0.000 32.401 32.500 -0.165 0.000 1.064 224 Y N 1.343 121.696 120.300 0.088 0.000 2.475 224 Y HA 0.041 4.591 4.550 0.000 0.000 0.289 224 Y C 1.917 177.890 175.900 0.122 0.000 1.121 224 Y CA 0.463 58.677 58.100 0.189 0.000 1.257 224 Y CB -0.103 38.630 38.460 0.455 0.000 1.026 224 Y HN -0.071 nan 8.280 nan 0.000 0.555 225 I N 0.840 121.476 120.570 0.109 0.000 2.300 225 I HA -0.282 3.888 4.170 0.000 0.000 0.252 225 I C -0.515 175.608 176.117 0.011 0.000 1.119 225 I CA 1.568 62.860 61.300 -0.014 0.000 1.384 225 I CB -1.750 36.155 38.000 -0.158 0.000 1.062 225 I HN 0.163 nan 8.210 nan 0.000 0.426 226 P HA -0.106 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 1.347 64.457 63.100 0.016 0.000 0.882 226 P CB -0.081 31.616 31.700 -0.005 0.000 0.777 227 R N -0.492 120.054 120.500 0.077 0.000 2.200 227 R HA -0.054 4.286 4.340 0.000 0.000 0.234 227 R C 2.529 178.908 176.300 0.132 0.000 1.127 227 R CA 0.869 57.031 56.100 0.103 0.000 0.989 227 R CB -0.890 29.493 30.300 0.138 0.000 0.869 227 R HN 0.290 nan 8.270 nan 0.000 0.459 228 I N 0.443 121.109 120.570 0.160 0.000 2.235 228 I HA -0.161 4.009 4.170 0.000 0.000 0.241 228 I C 2.243 178.378 176.117 0.031 0.000 1.085 228 I CA 1.176 62.560 61.300 0.139 0.000 1.378 228 I CB -0.255 37.801 38.000 0.094 0.000 1.076 228 I HN 0.148 nan 8.210 nan 0.000 0.415 229 A N 0.903 123.723 122.820 0.000 0.000 1.958 229 A HA -0.307 4.013 4.320 0.000 0.000 0.221 229 A C 1.988 179.570 177.584 -0.002 0.000 1.178 229 A CA 2.192 54.218 52.037 -0.018 0.000 0.642 229 A CB -0.900 18.096 19.000 -0.006 0.000 0.816 229 A HN 0.665 nan 8.150 nan 0.000 0.453 230 E N -0.124 120.086 120.200 0.016 0.000 2.082 230 E HA -0.269 4.081 4.350 0.000 0.000 0.215 230 E C 1.330 177.937 176.600 0.011 0.000 1.048 230 E CA 1.562 57.972 56.400 0.017 0.000 0.869 230 E CB -0.459 29.259 29.700 0.030 0.000 0.773 230 E HN 0.619 nan 8.360 nan 0.000 0.466 231 D N 0.070 120.480 120.400 0.016 0.000 2.317 231 D HA -0.005 4.635 4.640 0.000 0.000 0.211 231 D C 1.204 177.498 176.300 -0.009 0.000 0.966 231 D CA 0.628 54.632 54.000 0.007 0.000 0.876 231 D CB 0.030 40.840 40.800 0.016 0.000 0.927 231 D HN 0.204 nan 8.370 nan 0.000 0.519 232 M N -0.190 119.397 119.600 -0.021 0.000 1.855 232 M HA 0.158 4.638 4.480 0.000 0.000 0.221 232 M C 0.541 176.825 176.300 -0.026 0.000 1.275 232 M CA 0.371 55.646 55.300 -0.041 0.000 0.937 232 M CB 0.529 33.083 32.600 -0.077 0.000 1.279 232 M HN -0.338 nan 8.290 nan 0.000 0.490 233 T N -0.015 114.522 114.554 -0.028 0.000 2.900 233 T HA 0.313 4.663 4.350 0.000 0.000 0.295 233 T C 0.520 175.215 174.700 -0.008 0.000 1.044 233 T CA -0.654 61.438 62.100 -0.014 0.000 0.995 233 T CB 1.948 70.809 68.868 -0.010 0.000 1.072 233 T HN 0.535 nan 8.240 nan 0.000 0.473 234 I N 2.024 122.594 120.570 0.001 0.000 2.361 234 I HA -0.125 4.045 4.170 0.000 0.000 0.251 234 I C 2.063 178.190 176.117 0.015 0.000 1.133 234 I CA 1.850 63.156 61.300 0.009 0.000 1.413 234 I CB -0.169 37.837 38.000 0.010 0.000 1.073 234 I HN 0.641 nan 8.210 nan 0.000 0.424 235 Q N -0.251 119.556 119.800 0.012 0.000 2.204 235 Q HA -0.103 4.237 4.340 0.000 0.000 0.198 235 Q C 1.946 177.959 176.000 0.020 0.000 0.946 235 Q CA 1.288 57.101 55.803 0.017 0.000 0.859 235 Q CB -0.037 28.708 28.738 0.013 0.000 0.946 235 Q HN 0.630 nan 8.270 nan 0.000 0.474 236 E N 1.457 121.664 120.200 0.011 0.000 2.006 236 E HA -0.129 4.221 4.350 0.000 0.000 0.192 236 E C 2.118 178.742 176.600 0.039 0.000 0.993 236 E CA 0.946 57.353 56.400 0.013 0.000 0.808 236 E CB -0.307 29.384 29.700 -0.016 0.000 0.764 236 E HN 0.262 nan 8.360 nan 0.000 0.449 237 A N 2.150 124.977 122.820 0.012 0.000 1.958 237 A HA -0.323 3.997 4.320 0.000 0.000 0.221 237 A C 2.134 179.792 177.584 0.123 0.000 1.178 237 A CA 2.156 54.219 52.037 0.044 0.000 0.642 237 A CB -0.688 18.308 19.000 -0.006 0.000 0.816 237 A HN 0.208 nan 8.150 nan 0.000 0.453 238 K N -0.168 120.274 120.400 0.069 0.000 1.980 238 K HA -0.260 4.060 4.320 0.000 0.000 0.223 238 K C 2.020 178.655 176.600 0.059 0.000 1.052 238 K CA 2.245 58.568 56.287 0.059 0.000 0.974 238 K CB -0.298 32.224 32.500 0.038 0.000 0.734 238 K HN 0.419 nan 8.250 nan 0.000 0.447 239 K N -0.332 120.099 120.400 0.050 0.000 2.160 239 K HA -0.186 4.134 4.320 0.000 0.000 0.206 239 K C 1.938 178.552 176.600 0.024 0.000 1.047 239 K CA 1.521 57.825 56.287 0.029 0.000 0.930 239 K CB -0.343 32.174 32.500 0.028 0.000 0.720 239 K HN 0.166 nan 8.250 nan 0.000 0.450 240 F N 1.626 121.522 119.950 -0.090 0.000 1.991 240 F HA -0.321 4.207 4.527 0.000 0.000 0.298 240 F C 2.283 177.986 175.800 -0.161 0.000 1.225 240 F CA 1.748 59.656 58.000 -0.153 0.000 1.187 240 F CB -1.052 37.829 39.000 -0.198 0.000 0.954 240 F HN 0.035 nan 8.300 nan 0.000 0.510 241 A N 0.601 123.231 122.820 -0.316 0.000 1.894 241 A HA -0.382 3.938 4.320 0.000 0.000 0.220 241 A C 2.415 179.896 177.584 -0.172 0.000 1.237 241 A CA 2.764 54.625 52.037 -0.293 0.000 0.660 241 A CB -1.410 17.624 19.000 0.056 0.000 0.835 241 A HN 0.608 nan 8.150 nan 0.000 0.461 242 R N -0.637 119.819 120.500 -0.073 0.000 2.154 242 R HA -0.199 4.141 4.340 0.000 0.000 0.248 242 R C 0.979 177.230 176.300 -0.081 0.000 1.155 242 R CA 1.798 57.873 56.100 -0.042 0.000 0.979 242 R CB -0.130 30.160 30.300 -0.017 0.000 0.869 242 R HN 0.474 nan 8.270 nan 0.000 0.452 243 E N 0.361 120.468 120.200 -0.156 0.000 2.304 243 E HA 0.049 4.399 4.350 0.000 0.000 0.212 243 E C -0.951 175.498 176.600 -0.252 0.000 1.185 243 E CA -0.009 56.291 56.400 -0.167 0.000 1.326 243 E CB -0.094 29.518 29.700 -0.147 0.000 1.283 243 E HN 0.256 nan 8.360 nan 0.000 0.440 244 N N 1.326 119.907 118.700 -0.199 0.000 2.453 244 N HA 0.042 4.782 4.740 0.000 0.000 0.267 244 N C -0.877 174.687 175.510 0.091 0.000 1.482 244 N CA -0.184 52.792 53.050 -0.124 0.000 0.841 244 N CB 0.374 38.597 38.487 -0.440 0.000 1.408 244 N HN 0.058 nan 8.380 nan 0.000 0.490 245 N N 0.879 119.596 118.700 0.029 0.000 2.780 245 N HA -0.141 4.599 4.740 0.000 0.000 0.248 245 N C -0.149 175.392 175.510 0.051 0.000 1.102 245 N CA 0.415 53.486 53.050 0.035 0.000 0.697 245 N CB -1.001 37.503 38.487 0.028 0.000 1.028 245 N HN 0.329 nan 8.380 nan 0.000 0.554 246 I N 0.330 120.944 120.570 0.074 0.000 3.874 246 I HA 0.113 4.283 4.170 0.000 0.000 0.331 246 I C 0.563 176.705 176.117 0.043 0.000 1.489 246 I CA 0.101 61.450 61.300 0.082 0.000 1.187 246 I CB -0.885 37.210 38.000 0.159 0.000 1.150 246 I HN 0.118 nan 8.210 nan 0.000 0.412 247 K N 1.192 121.606 120.400 0.023 0.000 7.314 247 K HA -0.188 4.132 4.320 0.000 0.000 0.694 247 K C 0.681 177.291 176.600 0.016 0.000 2.568 247 K CA 0.467 56.763 56.287 0.014 0.000 1.889 247 K CB 0.037 32.545 32.500 0.013 0.000 2.060 247 K HN 0.353 nan 8.250 nan 0.000 0.284 248 E N 1.240 121.446 120.200 0.010 0.000 2.158 248 E HA -0.099 4.251 4.350 0.000 0.000 0.191 248 E C 2.058 178.667 176.600 0.014 0.000 0.982 248 E CA 1.000 57.406 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 2.214 111.022 108.800 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 1.536 176.448 174.900 0.021 0.000 1.146 249 G CA 0.837 45.945 45.100 0.014 0.000 0.769 249 G HN 0.116 nan 8.290 nan 0.000 0.547 250 K N 0.013 120.428 120.400 0.024 0.000 2.002 250 K HA -0.036 4.284 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 1.001 57.306 56.287 0.031 0.000 0.930 250 K CB -0.183 32.337 32.500 0.033 0.000 0.714 250 K HN 0.186 nan 8.250 nan 0.000 0.438 251 I N 2.515 123.108 120.570 0.039 0.000 2.361 251 I HA -0.249 3.921 4.170 0.000 0.000 0.251 251 I C 1.533 177.677 176.117 0.044 0.000 1.133 251 I CA 1.386 62.712 61.300 0.044 0.000 1.413 251 I CB -1.177 36.846 38.000 0.038 0.000 1.073 251 I HN 0.278 nan 8.210 nan 0.000 0.424 252 D N 1.064 121.487 120.400 0.038 0.000 2.182 252 D HA -0.237 4.403 4.640 0.000 0.000 0.201 252 D C 1.965 178.305 176.300 0.066 0.000 0.986 252 D CA 1.466 55.492 54.000 0.043 0.000 0.847 252 D CB -0.111 40.705 40.800 0.026 0.000 0.942 252 D HN 0.651 nan 8.370 nan 0.000 0.467 253 E N 1.212 121.448 120.200 0.060 0.000 2.047 253 E HA -0.135 4.215 4.350 0.000 0.000 0.191 253 E C 2.125 178.770 176.600 0.074 0.000 0.987 253 E CA 0.761 57.205 56.400 0.074 0.000 0.799 253 E CB -0.447 29.285 29.700 0.053 0.000 0.752 253 E HN 0.236 nan 8.360 nan 0.000 0.449 254 I N 1.632 122.237 120.570 0.058 0.000 3.176 254 I HA -0.142 4.028 4.170 0.000 0.000 0.275 254 I C 2.583 178.730 176.117 0.049 0.000 1.298 254 I CA 0.715 62.044 61.300 0.048 0.000 1.445 254 I CB -0.439 37.590 38.000 0.048 0.000 1.075 254 I HN 0.383 nan 8.210 nan 0.000 0.482 255 M N -0.282 119.358 119.600 0.066 0.000 2.191 255 M HA -0.092 4.389 4.480 0.000 0.000 0.262 255 M C 2.365 178.721 176.300 0.093 0.000 1.083 255 M CA 1.749 57.090 55.300 0.069 0.000 1.154 255 M CB -0.905 31.735 32.600 0.068 0.000 1.344 255 M HN 0.013 nan 8.290 nan 0.000 0.431 256 H N 0.795 119.873 119.070 0.012 0.000 2.495 256 H HA -0.026 4.530 4.556 -0.000 0.000 0.287 256 H C 1.649 176.984 175.328 0.011 0.000 1.033 256 H CA 1.564 57.619 56.048 0.010 0.000 1.307 256 H CB -0.342 29.426 29.762 0.009 0.000 1.401 256 H HN 0.518 nan 8.280 nan 0.000 0.555 257 D N -0.002 120.380 120.400 -0.030 0.000 2.354 257 D HA -0.111 4.529 4.640 0.000 0.000 0.216 257 D C -0.183 176.050 176.300 -0.111 0.000 0.970 257 D CA 1.286 55.237 54.000 -0.082 0.000 0.905 257 D CB 0.017 40.812 40.800 -0.009 0.000 0.903 257 D HN 0.470 nan 8.370 nan 0.000 0.508 258 S N -1.203 114.437 115.700 -0.100 0.000 2.949 258 S HA 0.092 4.562 4.470 0.000 0.000 0.136 258 S C 0.989 175.567 174.600 -0.036 0.000 0.855 258 S CA -0.629 57.527 58.200 -0.072 0.000 0.869 258 S CB -1.509 61.668 63.200 -0.040 0.000 1.577 258 S HN 0.124 nan 8.310 nan 0.000 0.602 259 I N 0.712 121.263 120.570 -0.032 0.000 2.381 259 I HA -0.225 3.945 4.170 0.000 0.000 0.255 259 I C 1.408 177.528 176.117 0.005 0.000 1.140 259 I CA 1.522 62.827 61.300 0.008 0.000 1.404 259 I CB -0.154 37.865 38.000 0.031 0.000 1.075 259 I HN 0.585 nan 8.210 nan 0.000 0.433 260 Q N 0.278 120.074 119.800 -0.007 0.000 2.656 260 Q HA 0.220 4.560 4.340 0.000 0.000 0.389 260 Q C -1.049 174.946 176.000 -0.008 0.000 0.883 260 Q CA -0.158 55.643 55.803 -0.004 0.000 1.056 260 Q CB 0.822 29.558 28.738 -0.005 0.000 1.391 260 Q HN 0.090 nan 8.270 nan 0.000 0.399 261 D N -0.609 119.787 120.400 -0.006 0.000 2.470 261 D HA 0.168 4.808 4.640 0.000 0.000 0.233 261 D C -0.140 176.160 176.300 -0.001 0.000 1.372 261 D CA -0.225 53.772 54.000 -0.006 0.000 0.994 261 D CB 1.438 42.231 40.800 -0.012 0.000 1.377 261 D HN 0.009 nan 8.370 nan 0.000 0.586 262 T N 1.410 115.964 114.554 0.000 0.000 3.054 262 T HA 0.373 4.723 4.350 0.000 0.000 0.255 262 T C 1.589 176.291 174.700 0.002 0.000 1.035 262 T CA 0.436 62.537 62.100 0.002 0.000 0.941 262 T CB 0.597 69.466 68.868 0.002 0.000 1.026 262 T HN 0.440 nan 8.240 nan 0.000 0.533 263 A N 2.518 125.339 122.820 0.001 0.000 2.240 263 A HA -0.177 4.143 4.320 0.000 0.000 0.199 263 A C 2.077 179.663 177.584 0.004 0.000 1.172 263 A CA 1.419 53.457 52.037 0.002 0.000 0.807 263 A CB -0.601 18.399 19.000 -0.000 0.000 0.830 263 A HN 0.384 nan 8.150 nan 0.000 0.527 264 E N -1.432 118.771 120.200 0.005 0.000 2.230 264 E HA -0.128 4.222 4.350 0.000 0.000 0.192 264 E C 2.040 178.647 176.600 0.012 0.000 0.987 264 E CA 0.562 56.967 56.400 0.008 0.000 0.841 264 E CB -0.164 29.541 29.700 0.008 0.000 0.783 264 E HN 0.494 nan 8.360 nan 0.000 0.481 265 Q N 1.089 120.895 119.800 0.010 0.000 2.294 265 Q HA -0.246 4.094 4.340 0.000 0.000 0.215 265 Q C 1.892 177.904 176.000 0.021 0.000 1.000 265 Q CA 1.444 57.256 55.803 0.015 0.000 0.916 265 Q CB -0.375 28.369 28.738 0.009 0.000 0.932 265 Q HN 0.351 nan 8.270 nan 0.000 0.420 266 K N -0.150 120.259 120.400 0.015 0.000 1.965 266 K HA -0.091 4.229 4.320 0.000 0.000 0.214 266 K C 2.219 178.831 176.600 0.021 0.000 1.046 266 K CA 1.596 57.890 56.287 0.012 0.000 0.944 266 K CB -0.463 32.038 32.500 0.001 0.000 0.726 266 K HN 0.035 nan 8.250 nan 0.000 0.441 267 V N 1.859 121.783 119.914 0.017 0.000 2.469 267 V HA -0.270 3.850 4.120 0.000 0.000 0.251 267 V C 2.505 178.626 176.094 0.045 0.000 1.064 267 V CA 1.846 64.161 62.300 0.024 0.000 1.066 267 V CB -0.642 31.191 31.823 0.016 0.000 0.667 267 V HN 0.358 nan 8.190 nan 0.000 0.461 268 Q N 0.332 120.158 119.800 0.043 0.000 2.002 268 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 268 Q C 2.072 178.121 176.000 0.080 0.000 0.988 268 Q CA 2.085 57.921 55.803 0.054 0.000 0.843 268 Q CB -0.518 28.245 28.738 0.041 0.000 0.908 268 Q HN 0.608 nan 8.270 nan 0.000 0.420 269 L N -0.408 120.863 121.223 0.080 0.000 1.989 269 L HA -0.226 4.114 4.340 0.000 0.000 0.211 269 L C 2.446 179.416 176.870 0.167 0.000 1.071 269 L CA 1.215 56.121 54.840 0.111 0.000 0.749 269 L CB -0.632 41.484 42.059 0.096 0.000 0.890 269 L HN 0.297 nan 8.230 nan 0.000 0.431 270 L N -0.726 120.584 121.223 0.145 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 0.185 0.000 0.755 270 L CB -0.632 41.460 42.059 0.055 0.000 0.889 270 L HN 0.273 nan 8.230 nan 0.000 0.432 271 L N -0.384 120.944 121.223 0.176 0.000 2.042 271 L HA -0.229 4.111 4.340 0.000 0.000 0.210 271 L C 2.573 179.588 176.870 0.242 0.000 1.076 271 L CA 1.754 56.708 54.840 0.190 0.000 0.749 271 L CB -0.638 41.486 42.059 0.108 0.000 0.893 271 L HN 0.282 nan 8.230 nan 0.000 0.432 272 C N -1.494 117.925 119.300 0.198 0.000 2.413 272 C HA -0.204 4.256 4.460 0.000 0.000 0.277 272 C C 2.482 177.583 174.990 0.185 0.000 1.265 272 C CA 0.726 59.841 59.018 0.162 0.000 1.752 272 C CB -1.614 26.202 27.740 0.126 0.000 1.998 272 C HN 0.880 nan 8.230 nan 0.000 0.489 273 W N 0.011 121.368 121.300 0.096 0.000 2.355 273 W HA -0.184 4.476 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 1.743 59.136 57.345 0.082 0.000 1.284 273 W CB -0.872 28.648 29.460 0.101 0.000 1.145 273 W HN 0.457 nan 8.180 nan 0.000 0.502 274 Y N 1.586 121.995 120.300 0.182 0.000 2.069 274 Y HA -0.403 4.147 4.550 -0.000 0.000 0.278 274 Y C 2.469 178.263 175.900 -0.176 0.000 1.175 274 Y CA 2.939 61.031 58.100 -0.014 0.000 1.134 274 Y CB -1.018 37.495 38.460 0.089 0.000 0.965 274 Y HN 0.158 nan 8.280 nan 0.000 0.498 275 Q N -1.024 118.757 119.800 -0.031 0.000 2.364 275 Q HA -0.173 4.167 4.340 0.000 0.000 0.209 275 Q C 2.476 178.328 176.000 -0.248 0.000 0.977 275 Q CA 1.113 56.822 55.803 -0.156 0.000 0.885 275 Q CB -0.269 28.448 28.738 -0.035 0.000 0.941 275 Q HN 0.440 nan 8.270 nan 0.000 0.464 276 S N 0.024 115.536 115.700 -0.313 0.000 2.344 276 S HA -0.216 4.254 4.470 0.000 0.000 0.217 276 S C 1.634 175.995 174.600 -0.399 0.000 1.033 276 S CA 1.625 59.606 58.200 -0.364 0.000 1.017 276 S CB -0.087 62.812 63.200 -0.502 0.000 0.941 276 S HN 0.586 nan 8.310 nan 0.000 0.430 277 H N -0.057 118.572 119.070 -0.735 0.000 2.298 277 H HA 0.392 4.948 4.556 0.000 0.000 0.331 277 H C 0.948 175.985 175.328 -0.484 0.000 1.161 277 H CA 1.294 56.999 56.048 -0.570 0.000 1.711 277 H CB -0.943 28.425 29.762 -0.656 0.000 1.512 277 H HN 0.550 nan 8.280 nan 0.000 0.604 278 G N 1.523 109.948 108.800 -0.625 0.000 2.222 278 G HA2 -0.288 3.672 3.960 0.000 0.000 0.234 278 G HA3 -0.288 3.672 3.960 0.000 0.000 0.234 278 G C 0.267 174.826 174.900 -0.568 0.000 0.698 278 G CA 1.288 45.989 45.100 -0.664 0.000 1.094 278 G HN 0.743 nan 8.290 nan 0.000 0.316 279 K N -0.199 119.875 120.400 -0.544 0.000 2.979 279 K HA 0.346 4.666 4.320 0.000 0.000 0.274 279 K C 0.441 176.926 176.600 -0.191 0.000 2.540 279 K CA 0.449 56.505 56.287 -0.386 0.000 1.434 279 K CB -0.068 32.113 32.500 -0.530 0.000 2.788 279 K HN 1.041 nan 8.250 nan 0.000 0.378 280 S N 0.972 116.584 115.700 -0.147 0.000 2.541 280 S HA 0.397 4.867 4.470 0.000 0.000 0.280 280 S C -1.028 173.716 174.600 0.240 0.000 1.112 280 S CA -0.351 57.888 58.200 0.065 0.000 0.925 280 S CB 1.774 65.008 63.200 0.056 0.000 1.067 280 S HN 0.425 nan 8.310 nan 0.000 0.479 281 D N 0.592 121.132 120.400 0.233 0.000 2.751 281 D HA -0.225 4.415 4.640 0.000 0.000 0.233 281 D C 1.192 177.659 176.300 0.278 0.000 1.149 281 D CA 1.012 55.172 54.000 0.268 0.000 0.682 281 D CB -1.482 39.437 40.800 0.199 0.000 1.068 281 D HN 0.796 nan 8.370 nan 0.000 0.429 282 A N -0.702 122.270 122.820 0.252 0.000 1.933 282 A HA -0.196 4.124 4.320 0.000 0.000 0.218 282 A C 1.813 179.506 177.584 0.181 0.000 1.175 282 A CA 1.310 53.476 52.037 0.214 0.000 0.628 282 A CB -0.581 18.464 19.000 0.076 0.000 0.814 282 A HN 0.400 nan 8.150 nan 0.000 0.444 283 Y N 0.150 120.672 120.300 0.368 0.000 2.256 283 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 283 Y C 2.701 178.775 175.900 0.290 0.000 1.155 283 Y CA 1.679 60.003 58.100 0.374 0.000 1.203 283 Y CB -0.508 38.153 38.460 0.335 0.000 0.980 283 Y HN 0.408 nan 8.280 nan 0.000 0.530 284 Q N -0.050 119.960 119.800 0.351 0.000 2.079 284 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 284 Q C 1.598 177.708 176.000 0.183 0.000 0.974 284 Q CA 1.497 57.437 55.803 0.229 0.000 0.840 284 Q CB -0.168 28.674 28.738 0.174 0.000 0.898 284 Q HN 0.512 nan 8.270 nan 0.000 0.430 285 D N 0.636 121.157 120.400 0.201 0.000 2.178 285 D HA -0.136 4.504 4.640 0.000 0.000 0.201 285 D C 1.882 178.258 176.300 0.126 0.000 0.980 285 D CA 0.665 54.786 54.000 0.202 0.000 0.842 285 D CB -0.021 40.959 40.800 0.299 0.000 0.948 285 D HN 0.119 nan 8.370 nan 0.000 0.472 286 L N 0.700 121.991 121.223 0.114 0.000 2.093 286 L HA -0.052 4.288 4.340 0.000 0.000 0.208 286 L C 2.040 178.856 176.870 -0.091 0.000 1.085 286 L CA 1.254 56.009 54.840 -0.141 0.000 0.755 286 L CB -0.287 41.620 42.059 -0.252 0.000 0.904 286 L HN -0.052 nan 8.230 nan 0.000 0.435 287 I N -0.877 119.728 120.570 0.060 0.000 2.206 287 I HA -0.229 3.941 4.170 0.000 0.000 0.239 287 I C 2.402 178.560 176.117 0.068 0.000 1.078 287 I CA 1.035 62.386 61.300 0.084 0.000 1.367 287 I CB -0.427 37.675 38.000 0.170 0.000 1.078 287 I HN 0.139 nan 8.210 nan 0.000 0.413 288 K N 1.069 121.517 120.400 0.081 0.000 2.020 288 K HA -0.170 4.150 4.320 0.000 0.000 0.212 288 K C 2.136 178.769 176.600 0.054 0.000 1.050 288 K CA 1.801 58.124 56.287 0.061 0.000 0.929 288 K CB -0.652 31.884 32.500 0.060 0.000 0.714 288 K HN 0.461 nan 8.250 nan 0.000 0.443 289 G N 1.473 110.307 108.800 0.057 0.000 2.422 289 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 289 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 289 G C 1.459 176.449 174.900 0.150 0.000 1.146 289 G CA 0.347 45.457 45.100 0.017 0.000 0.769 289 G HN 0.191 nan 8.290 nan 0.000 0.547 290 L N -0.390 121.037 121.223 0.340 0.000 2.191 290 L HA 0.058 4.398 4.340 0.000 0.000 0.212 290 L C 2.732 179.666 176.870 0.107 0.000 1.103 290 L CA 1.380 56.382 54.840 0.270 0.000 0.769 290 L CB -0.100 41.855 42.059 -0.173 0.000 0.908 290 L HN 0.185 nan 8.230 nan 0.000 0.438 291 K N -0.564 119.875 120.400 0.065 0.000 2.211 291 K HA -0.070 4.250 4.320 0.000 0.000 0.201 291 K C 1.849 178.467 176.600 0.029 0.000 1.052 291 K CA 0.648 56.956 56.287 0.034 0.000 0.973 291 K CB 0.253 32.770 32.500 0.027 0.000 0.766 291 K HN 0.224 nan 8.250 nan 0.000 0.466 292 K N -0.297 120.119 120.400 0.027 0.000 2.418 292 K HA 0.063 4.383 4.320 0.000 0.000 0.195 292 K C 0.896 177.493 176.600 -0.004 0.000 1.035 292 K CA 0.462 56.752 56.287 0.006 0.000 1.003 292 K CB 0.532 33.028 32.500 -0.007 0.000 0.793 292 K HN 0.012 nan 8.250 nan 0.000 0.494 293 A N 1.405 124.233 122.820 0.014 0.000 2.640 293 A HA 0.076 4.396 4.320 0.000 0.000 0.282 293 A C -0.396 177.202 177.584 0.023 0.000 1.357 293 A CA -0.100 51.940 52.037 0.005 0.000 0.946 293 A CB -0.355 18.655 19.000 0.017 0.000 1.065 293 A HN 0.344 nan 8.150 nan 0.000 0.541 294 E N -1.883 118.327 120.200 0.016 0.000 2.476 294 E HA -0.247 4.103 4.350 0.000 0.000 0.251 294 E C 0.554 177.164 176.600 0.016 0.000 1.130 294 E CA 0.517 56.925 56.400 0.013 0.000 0.736 294 E CB -2.054 27.651 29.700 0.007 0.000 1.298 294 E HN 0.788 nan 8.360 nan 0.000 0.400 295 C N -0.817 118.496 119.300 0.022 0.000 3.814 295 C HA 0.197 4.657 4.460 0.000 0.000 0.247 295 C C 1.266 176.257 174.990 0.001 0.000 1.881 295 C CA 0.498 59.521 59.018 0.010 0.000 1.457 295 C CB -0.201 27.540 27.740 0.002 0.000 1.670 295 C HN 0.648 nan 8.230 nan 0.000 0.727 296 R N -0.165 120.335 120.500 0.001 0.000 3.531 296 R HA -0.198 4.142 4.340 0.000 0.000 0.280 296 R C 0.393 176.689 176.300 -0.006 0.000 1.130 296 R CA 0.714 56.814 56.100 -0.000 0.000 0.757 296 R CB -1.422 28.880 30.300 0.003 0.000 1.218 296 R HN 0.699 nan 8.270 nan 0.000 0.454 297 R N -3.814 116.676 120.500 -0.016 0.000 2.700 297 R HA 0.055 4.395 4.340 0.000 0.000 0.151 297 R C 1.275 177.557 176.300 -0.031 0.000 0.918 297 R CA 0.340 56.429 56.100 -0.019 0.000 1.891 297 R CB -0.076 30.214 30.300 -0.016 0.000 1.667 297 R HN 0.010 nan 8.270 nan 0.000 0.523 298 T N 2.789 117.307 114.554 -0.060 0.000 2.851 298 T HA -0.041 4.309 4.350 0.000 0.000 0.262 298 T C 1.685 176.333 174.700 -0.086 0.000 1.043 298 T CA 1.451 63.492 62.100 -0.098 0.000 1.140 298 T CB -0.087 68.669 68.868 -0.186 0.000 0.872 298 T HN 0.144 nan 8.240 nan 0.000 0.446 299 L N 0.781 121.954 121.223 -0.084 0.000 2.265 299 L HA 0.037 4.377 4.340 0.000 0.000 0.215 299 L C 1.549 178.454 176.870 0.058 0.000 1.117 299 L CA 1.558 56.393 54.840 -0.009 0.000 0.782 299 L CB -0.930 41.124 42.059 -0.009 0.000 0.914 299 L HN -0.031 nan 8.230 nan 0.000 0.441 300 D N 1.089 121.500 120.400 0.019 0.000 2.103 300 D HA -0.113 4.527 4.640 0.000 0.000 0.199 300 D C 2.077 178.383 176.300 0.011 0.000 0.978 300 D CA 1.382 55.389 54.000 0.011 0.000 0.829 300 D CB -0.023 40.776 40.800 -0.002 0.000 0.981 300 D HN 0.504 nan 8.370 nan 0.000 0.464 301 K N -0.087 120.325 120.400 0.020 0.000 2.155 301 K HA -0.078 4.242 4.320 0.000 0.000 0.203 301 K C 1.924 178.553 176.600 0.049 0.000 1.052 301 K CA 0.404 56.704 56.287 0.021 0.000 0.948 301 K CB -0.112 32.399 32.500 0.019 0.000 0.728 301 K HN 0.083 nan 8.250 nan 0.000 0.448 302 F N 2.123 122.028 119.950 -0.076 0.000 2.367 302 F HA -0.065 4.462 4.527 0.000 0.000 0.298 302 F C 2.291 178.029 175.800 -0.104 0.000 1.094 302 F CA 1.047 58.996 58.000 -0.085 0.000 1.409 302 F CB 0.002 38.940 39.000 -0.102 0.000 1.064 302 F HN -0.027 nan 8.300 nan 0.000 0.528 303 Q N 0.060 119.799 119.800 -0.101 0.000 2.167 303 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 303 Q C 1.460 177.309 176.000 -0.251 0.000 0.970 303 Q CA 1.734 57.415 55.803 -0.204 0.000 0.855 303 Q CB -0.131 28.570 28.738 -0.063 0.000 0.911 303 Q HN 0.370 nan 8.270 nan 0.000 0.438 304 D N -0.428 119.873 120.400 -0.165 0.000 2.224 304 D HA -0.114 4.526 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 0.811 54.731 54.000 -0.133 0.000 0.852 304 D CB 0.133 40.893 40.800 -0.067 0.000 0.947 304 D HN 0.305 nan 8.370 nan 0.000 0.494 305 M N 0.094 119.553 119.600 -0.234 0.000 2.160 305 M HA -0.046 4.434 4.480 0.000 0.000 0.264 305 M C 2.393 178.449 176.300 -0.406 0.000 1.073 305 M CA 0.654 55.833 55.300 -0.201 0.000 1.142 305 M CB -0.841 31.709 32.600 -0.084 0.000 1.358 305 M HN -0.121 nan 8.290 nan 0.000 0.422 306 V N 0.439 119.815 119.914 -0.896 0.000 2.358 306 V HA -0.244 3.876 4.120 0.000 0.000 0.246 306 V C 2.457 178.251 176.094 -0.500 0.000 1.047 306 V CA 1.472 63.138 62.300 -1.057 0.000 1.035 306 V CB -0.782 30.314 31.823 -1.213 0.000 0.658 306 V HN 0.505 nan 8.190 nan 0.000 0.452 307 Q N 0.106 119.676 119.800 -0.383 0.000 2.045 307 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 307 Q C 1.192 177.104 176.000 -0.147 0.000 0.991 307 Q CA 1.508 57.180 55.803 -0.217 0.000 0.851 307 Q CB -0.092 28.546 28.738 -0.166 0.000 0.911 307 Q HN 0.593 nan 8.270 nan 0.000 0.418 308 K N 0.000 120.325 120.400 -0.125 0.000 2.780 308 K HA 0.000 4.320 4.320 0.000 0.000 0.191 308 K CA 0.000 56.256 56.287 -0.052 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