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 3i38_1_K DATA FIRST_RESID 0 DATA SEQUENCE AXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE HPLFDIVGHN LEIVLPLAPW EAALGAKVTV PTLKESILLT VPPGSQAGQR DATA SEQUENCE LRIKGKGLVS KTHTGDLFAV IKIVXPTKPD EKARELWQQL AAAEASFDPR DATA SEQUENCE KTW 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.433 177.584 -0.252 0.000 1.274 0 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 0 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 201 P HA 0.007 nan 4.420 nan 0.000 0.264 201 P C 1.206 178.468 177.300 -0.064 0.000 1.179 201 P CA 0.007 63.107 63.100 -0.000 0.000 0.763 201 P CB 1.317 33.026 31.700 0.016 0.000 0.806 202 L N 0.514 121.619 121.223 -0.197 0.000 2.416 202 L HA 0.130 4.470 4.340 0.000 0.000 0.216 202 L C 0.428 176.966 176.870 -0.554 0.000 1.098 202 L CA 0.443 55.006 54.840 -0.461 0.000 0.840 202 L CB -0.186 41.392 42.059 -0.802 0.000 0.981 202 L HN 0.274 nan 8.230 nan 0.000 0.462 203 F N -0.351 119.621 119.950 0.037 0.000 2.427 203 F HA 0.308 4.835 4.527 0.000 0.000 0.346 203 F C 0.080 175.901 175.800 0.036 0.000 1.120 203 F CA -1.289 56.734 58.000 0.039 0.000 1.033 203 F CB 0.869 39.893 39.000 0.040 0.000 1.126 203 F HN -0.235 nan 8.300 nan 0.000 0.462 204 D N 3.125 123.650 120.400 0.209 0.000 2.256 204 D HA 0.411 5.051 4.640 0.000 0.000 0.250 204 D C -0.536 175.849 176.300 0.142 0.000 1.093 204 D CA -0.129 53.950 54.000 0.131 0.000 0.882 204 D CB 0.872 41.725 40.800 0.088 0.000 1.185 204 D HN 0.359 nan 8.370 nan 0.000 0.437 205 I N 3.650 124.279 120.570 0.098 0.000 2.304 205 I HA 0.225 4.395 4.170 0.000 0.000 0.291 205 I C -0.513 175.634 176.117 0.050 0.000 1.018 205 I CA -0.831 60.515 61.300 0.077 0.000 1.260 205 I CB 1.445 39.477 38.000 0.054 0.000 1.390 205 I HN 0.097 nan 8.210 nan 0.000 0.475 206 V N 6.444 126.392 119.914 0.056 0.000 2.320 206 V HA 0.571 4.691 4.120 0.000 0.000 0.268 206 V C 0.777 176.882 176.094 0.019 0.000 1.021 206 V CA -0.024 62.293 62.300 0.028 0.000 0.813 206 V CB 0.151 31.988 31.823 0.023 0.000 1.054 206 V HN 1.166 nan 8.190 nan 0.000 0.444 207 G N 3.476 112.255 108.800 -0.035 0.000 2.536 207 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 207 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 207 G C 0.590 175.408 174.900 -0.136 0.000 1.152 207 G CA 0.563 45.587 45.100 -0.127 0.000 0.970 207 G HN 0.627 nan 8.290 nan 0.000 0.549 208 H N 2.172 121.284 119.070 0.070 0.000 2.548 208 H HA 0.151 4.707 4.556 0.000 0.000 0.265 208 H C 1.056 176.436 175.328 0.087 0.000 0.969 208 H CA 0.803 56.891 56.048 0.066 0.000 1.155 208 H CB -0.043 29.769 29.762 0.085 0.000 1.394 208 H HN 0.279 nan 8.280 nan 0.000 0.570 209 N N 1.015 119.841 118.700 0.211 0.000 2.476 209 N HA 0.301 5.041 4.740 0.000 0.000 0.275 209 N C -0.105 175.507 175.510 0.170 0.000 1.190 209 N CA -0.300 52.883 53.050 0.221 0.000 0.977 209 N CB 1.847 40.533 38.487 0.332 0.000 1.200 209 N HN 0.055 nan 8.380 nan 0.000 0.515 210 L N 0.631 121.966 121.223 0.186 0.000 2.362 210 L HA 0.480 4.821 4.340 0.000 0.000 0.271 210 L C -0.048 176.988 176.870 0.276 0.000 1.002 210 L CA -0.605 54.343 54.840 0.179 0.000 0.818 210 L CB 1.893 43.987 42.059 0.059 0.000 1.298 210 L HN 0.338 nan 8.230 nan 0.000 0.420 211 E N 2.911 123.273 120.200 0.271 0.000 2.266 211 E HA 0.613 4.963 4.350 0.000 0.000 0.268 211 E C -1.322 175.420 176.600 0.237 0.000 0.879 211 E CA -0.634 55.919 56.400 0.255 0.000 0.762 211 E CB 3.606 33.403 29.700 0.163 0.000 1.199 211 E HN 0.397 nan 8.360 nan 0.000 0.422 212 I N 2.036 122.722 120.570 0.193 0.000 2.582 212 I HA 0.287 4.457 4.170 0.000 0.000 0.292 212 I C -1.072 175.074 176.117 0.049 0.000 1.066 212 I CA -1.089 60.260 61.300 0.082 0.000 1.053 212 I CB 1.613 39.649 38.000 0.060 0.000 1.241 212 I HN 0.280 nan 8.210 nan 0.000 0.421 213 V N 7.378 127.294 119.914 0.003 0.000 2.521 213 V HA 0.050 4.170 4.120 0.000 0.000 0.286 213 V C -0.037 176.053 176.094 -0.007 0.000 1.034 213 V CA -0.217 62.084 62.300 0.002 0.000 1.045 213 V CB 1.031 32.847 31.823 -0.010 0.000 0.974 213 V HN 0.438 nan 8.190 nan 0.000 0.480 214 L N 9.815 131.041 121.223 0.004 0.000 2.297 214 L HA 0.588 4.928 4.340 0.000 0.000 0.277 214 L C -2.459 174.399 176.870 -0.020 0.000 1.040 214 L CA -2.056 52.782 54.840 -0.003 0.000 0.867 214 L CB 1.099 43.166 42.059 0.013 0.000 1.244 214 L HN 0.374 nan 8.230 nan 0.000 0.433 215 P HA 0.323 nan 4.420 nan 0.000 0.276 215 P C -1.127 176.136 177.300 -0.062 0.000 1.230 215 P CA 0.002 63.075 63.100 -0.046 0.000 0.776 215 P CB 0.905 32.577 31.700 -0.047 0.000 0.888 216 L N 1.598 122.767 121.223 -0.090 0.000 2.422 216 L HA 0.680 5.020 4.340 0.000 0.000 0.264 216 L C 0.264 176.994 176.870 -0.233 0.000 0.984 216 L CA -1.301 53.459 54.840 -0.133 0.000 0.819 216 L CB 2.245 44.239 42.059 -0.108 0.000 1.330 216 L HN 0.324 nan 8.230 nan 0.000 0.410 217 A N 3.333 125.921 122.820 -0.387 0.000 2.386 217 A HA 0.471 4.792 4.320 0.000 0.000 0.248 217 A C -1.721 175.441 177.584 -0.704 0.000 1.082 217 A CA -1.101 50.482 52.037 -0.757 0.000 0.789 217 A CB -0.006 18.161 19.000 -1.388 0.000 1.025 217 A HN 0.594 nan 8.150 nan 0.000 0.490 218 P HA -0.181 nan 4.420 nan 0.000 0.216 218 P C 1.182 178.406 177.300 -0.126 0.000 1.150 218 P CA 2.060 65.032 63.100 -0.213 0.000 0.837 218 P CB -0.266 31.478 31.700 0.073 0.000 0.786 219 W N 1.279 122.600 121.300 0.035 0.000 2.374 219 W HA -0.038 4.622 4.660 0.000 0.000 0.288 219 W C 1.723 178.234 176.519 -0.013 0.000 1.218 219 W CA 0.817 58.151 57.345 -0.019 0.000 1.245 219 W CB -1.864 27.561 29.460 -0.057 0.000 1.126 219 W HN -0.000 nan 8.180 nan 0.000 0.545 220 E N 0.898 121.031 120.200 -0.111 0.000 2.106 220 E HA -0.140 4.211 4.350 0.000 0.000 0.192 220 E C 2.510 179.095 176.600 -0.025 0.000 0.984 220 E CA 1.379 57.766 56.400 -0.021 0.000 0.806 220 E CB -0.420 29.224 29.700 -0.093 0.000 0.750 220 E HN 0.379 nan 8.360 nan 0.000 0.458 221 A N 1.474 124.253 122.820 -0.067 0.000 1.897 221 A HA -0.026 4.294 4.320 0.000 0.000 0.215 221 A C 2.359 179.930 177.584 -0.021 0.000 1.181 221 A CA 1.511 53.522 52.037 -0.044 0.000 0.620 221 A CB -0.522 18.441 19.000 -0.061 0.000 0.821 221 A HN 0.278 nan 8.150 nan 0.000 0.443 222 A N -0.247 122.570 122.820 -0.005 0.000 1.855 222 A HA 0.039 4.359 4.320 0.000 0.000 0.215 222 A C 2.130 179.723 177.584 0.015 0.000 1.191 222 A CA 1.449 53.487 52.037 0.001 0.000 0.613 222 A CB -0.604 18.409 19.000 0.022 0.000 0.829 222 A HN 0.437 nan 8.150 nan 0.000 0.442 223 L N -1.253 119.997 121.223 0.045 0.000 2.240 223 L HA 0.234 4.574 4.340 0.000 0.000 0.211 223 L C 1.287 178.174 176.870 0.029 0.000 1.106 223 L CA 0.493 55.358 54.840 0.041 0.000 0.793 223 L CB -0.846 41.254 42.059 0.068 0.000 0.927 223 L HN 0.670 nan 8.230 nan 0.000 0.446 224 G N -0.337 108.479 108.800 0.027 0.000 2.692 224 G HA2 0.221 4.181 3.960 0.000 0.000 0.686 224 G HA3 0.221 4.181 3.960 0.000 0.000 0.686 224 G C -0.855 174.062 174.900 0.028 0.000 1.243 224 G CA -0.518 44.593 45.100 0.018 0.000 0.782 224 G HN 0.584 nan 8.290 nan 0.000 0.625 225 A N 0.747 123.580 122.820 0.022 0.000 2.566 225 A HA 0.848 5.169 4.320 0.000 0.000 0.290 225 A C -0.651 176.946 177.584 0.020 0.000 1.071 225 A CA -0.466 51.589 52.037 0.029 0.000 0.658 225 A CB 1.234 20.258 19.000 0.041 0.000 1.285 225 A HN 1.003 nan 8.150 nan 0.000 0.427 226 K N 0.919 121.333 120.400 0.022 0.000 2.293 226 K HA 0.586 4.906 4.320 0.000 0.000 0.267 226 K C -1.229 175.383 176.600 0.019 0.000 1.010 226 K CA -0.394 55.903 56.287 0.017 0.000 0.875 226 K CB 1.733 34.241 32.500 0.015 0.000 1.106 226 K HN 0.405 nan 8.250 nan 0.000 0.450 227 V N 2.369 122.293 119.914 0.017 0.000 2.555 227 V HA 0.219 4.340 4.120 0.000 0.000 0.302 227 V C 0.096 176.200 176.094 0.018 0.000 1.038 227 V CA -0.891 61.419 62.300 0.017 0.000 0.887 227 V CB 1.934 33.765 31.823 0.013 0.000 0.991 227 V HN 0.703 nan 8.190 nan 0.000 0.434 228 T N 4.480 119.045 114.554 0.019 0.000 2.779 228 T HA 0.415 4.765 4.350 0.000 0.000 0.296 228 T C -0.159 174.557 174.700 0.027 0.000 0.938 228 T CA -0.001 62.112 62.100 0.022 0.000 1.119 228 T CB 0.670 69.550 68.868 0.021 0.000 0.891 228 T HN 0.407 nan 8.240 nan 0.000 0.526 229 V N 7.871 127.807 119.914 0.036 0.000 2.495 229 V HA 0.425 4.546 4.120 0.000 0.000 0.298 229 V C -2.026 174.118 176.094 0.084 0.000 1.031 229 V CA -2.218 60.114 62.300 0.054 0.000 0.871 229 V CB 1.715 33.574 31.823 0.060 0.000 0.988 229 V HN 0.685 nan 8.190 nan 0.000 0.432 230 P HA 0.360 nan 4.420 nan 0.000 0.274 230 P C -0.392 177.105 177.300 0.328 0.000 1.237 230 P CA 0.093 63.297 63.100 0.174 0.000 0.793 230 P CB 1.339 33.124 31.700 0.143 0.000 0.977 231 T N -2.072 112.645 114.554 0.273 0.000 2.669 231 T HA 0.362 4.712 4.350 0.000 0.000 0.283 231 T C 1.232 175.942 174.700 0.018 0.000 1.019 231 T CA -0.793 61.371 62.100 0.106 0.000 1.039 231 T CB 0.276 69.131 68.868 -0.022 0.000 1.374 231 T HN 0.102 nan 8.240 nan 0.000 0.523 232 L N 0.017 121.100 121.223 -0.234 0.000 2.217 232 L HA 0.137 4.477 4.340 0.000 0.000 0.211 232 L C 1.913 178.762 176.870 -0.035 0.000 1.107 232 L CA 0.883 55.639 54.840 -0.140 0.000 0.783 232 L CB -0.379 41.557 42.059 -0.204 0.000 0.919 232 L HN 0.533 nan 8.230 nan 0.000 0.442 233 K N 0.262 120.641 120.400 -0.035 0.000 4.267 233 K HA 0.195 4.516 4.320 0.000 0.000 0.252 233 K C 0.173 176.780 176.600 0.012 0.000 1.021 233 K CA -0.394 55.887 56.287 -0.011 0.000 1.869 233 K CB -0.262 32.224 32.500 -0.023 0.000 3.055 233 K HN 0.034 nan 8.250 nan 0.000 0.788 234 E N 1.801 122.004 120.200 0.006 0.000 2.373 234 E HA 0.122 4.473 4.350 0.000 0.000 0.267 234 E C -0.238 176.376 176.600 0.023 0.000 1.032 234 E CA -0.164 56.245 56.400 0.014 0.000 0.889 234 E CB 1.001 30.703 29.700 0.004 0.000 0.984 234 E HN 0.229 nan 8.360 nan 0.000 0.425 235 S N 2.336 118.055 115.700 0.032 0.000 2.585 235 S HA 0.342 4.813 4.470 0.000 0.000 0.273 235 S C -0.065 174.551 174.600 0.026 0.000 1.339 235 S CA -0.651 57.574 58.200 0.040 0.000 1.028 235 S CB 0.033 63.257 63.200 0.039 0.000 0.906 235 S HN 0.495 nan 8.310 nan 0.000 0.528 236 I N 1.117 121.703 120.570 0.028 0.000 3.042 236 I HA 0.584 4.754 4.170 0.000 0.000 0.310 236 I C -1.221 174.906 176.117 0.016 0.000 1.117 236 I CA -1.056 60.253 61.300 0.015 0.000 1.003 236 I CB 1.387 39.391 38.000 0.006 0.000 1.228 236 I HN 0.551 nan 8.210 nan 0.000 0.443 237 L N 3.732 124.961 121.223 0.009 0.000 2.264 237 L HA 0.520 4.861 4.340 0.000 0.000 0.289 237 L C -0.929 175.944 176.870 0.006 0.000 1.044 237 L CA -0.673 54.173 54.840 0.010 0.000 0.807 237 L CB 1.416 43.480 42.059 0.008 0.000 1.192 237 L HN 0.562 nan 8.230 nan 0.000 0.425 238 L N 4.384 125.612 121.223 0.009 0.000 2.313 238 L HA 0.472 4.812 4.340 0.000 0.000 0.283 238 L C 0.248 177.122 176.870 0.008 0.000 1.013 238 L CA 0.004 54.848 54.840 0.007 0.000 0.816 238 L CB 1.904 43.969 42.059 0.011 0.000 1.236 238 L HN 0.590 nan 8.230 nan 0.000 0.419 239 T N 2.379 116.937 114.554 0.005 0.000 2.767 239 T HA 0.578 4.928 4.350 0.000 0.000 0.288 239 T C -0.266 174.439 174.700 0.008 0.000 0.963 239 T CA -0.676 61.428 62.100 0.007 0.000 1.019 239 T CB 0.937 69.808 68.868 0.005 0.000 0.923 239 T HN 0.357 nan 8.240 nan 0.000 0.468 240 V N 7.047 126.966 119.914 0.009 0.000 2.348 240 V HA 0.339 4.459 4.120 0.000 0.000 0.270 240 V C -1.955 174.143 176.094 0.006 0.000 1.037 240 V CA -1.857 60.448 62.300 0.007 0.000 0.872 240 V CB 0.627 32.453 31.823 0.004 0.000 1.002 240 V HN 0.817 nan 8.190 nan 0.000 0.464 241 P HA 0.212 nan 4.420 nan 0.000 0.271 241 P C -2.603 174.698 177.300 0.001 0.000 1.233 241 P CA -1.308 61.794 63.100 0.004 0.000 0.789 241 P CB -0.250 31.452 31.700 0.004 0.000 0.951 242 P HA 0.070 nan 4.420 nan 0.000 0.272 242 P C 0.636 177.929 177.300 -0.011 0.000 1.223 242 P CA 0.565 63.664 63.100 -0.003 0.000 0.784 242 P CB 0.128 31.827 31.700 -0.002 0.000 0.923 243 G N 0.829 109.617 108.800 -0.020 0.000 2.160 243 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 243 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 243 G C 0.309 175.188 174.900 -0.035 0.000 1.008 243 G CA 0.076 45.154 45.100 -0.036 0.000 0.724 243 G HN 0.603 nan 8.290 nan 0.000 0.514 244 S N 0.309 115.993 115.700 -0.026 0.000 2.573 244 S HA 0.446 4.916 4.470 0.000 0.000 0.277 244 S C 0.490 175.073 174.600 -0.029 0.000 1.346 244 S CA -0.017 58.170 58.200 -0.020 0.000 1.034 244 S CB 1.046 64.238 63.200 -0.014 0.000 0.879 244 S HN 0.481 nan 8.310 nan 0.000 0.528 245 Q N 0.408 120.198 119.800 -0.016 0.000 2.351 245 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 245 Q C -0.408 175.588 176.000 -0.006 0.000 1.077 245 Q CA -0.843 54.953 55.803 -0.013 0.000 0.843 245 Q CB 1.755 30.491 28.738 -0.003 0.000 1.367 245 Q HN 0.757 nan 8.270 nan 0.000 0.449 246 A N 0.066 122.886 122.820 0.000 0.000 2.520 246 A HA 0.431 4.751 4.320 0.000 0.000 0.245 246 A C 1.140 178.726 177.584 0.003 0.000 1.072 246 A CA 1.048 53.085 52.037 0.001 0.000 0.761 246 A CB -0.669 18.336 19.000 0.008 0.000 1.004 246 A HN 1.010 nan 8.150 nan 0.000 0.499 247 G N 0.924 109.726 108.800 0.002 0.000 2.179 247 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 247 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 247 G C 0.415 175.320 174.900 0.009 0.000 0.977 247 G CA 0.587 45.689 45.100 0.004 0.000 0.641 247 G HN 1.217 nan 8.290 nan 0.000 0.533 248 Q N 0.547 120.355 119.800 0.013 0.000 2.337 248 Q HA 0.386 4.727 4.340 0.000 0.000 0.270 248 Q C 0.378 176.403 176.000 0.043 0.000 1.002 248 Q CA -0.139 55.677 55.803 0.022 0.000 0.888 248 Q CB 0.287 29.036 28.738 0.019 0.000 1.222 248 Q HN 0.525 nan 8.270 nan 0.000 0.400 249 R N 4.228 124.764 120.500 0.061 0.000 2.207 249 R HA 0.358 4.698 4.340 0.000 0.000 0.334 249 R C -0.794 175.612 176.300 0.176 0.000 1.013 249 R CA -0.342 55.833 56.100 0.126 0.000 0.858 249 R CB 0.663 31.019 30.300 0.093 0.000 1.094 249 R HN 0.542 nan 8.270 nan 0.000 0.457 250 L N 3.397 124.722 121.223 0.170 0.000 2.282 250 L HA 0.461 4.801 4.340 0.000 0.000 0.288 250 L C 0.413 177.340 176.870 0.095 0.000 1.033 250 L CA -0.606 54.301 54.840 0.112 0.000 0.807 250 L CB 1.380 43.475 42.059 0.059 0.000 1.209 250 L HN 0.406 nan 8.230 nan 0.000 0.423 251 R N 4.409 124.915 120.500 0.010 0.000 2.229 251 R HA 0.501 4.842 4.340 0.000 0.000 0.328 251 R C -0.897 175.264 176.300 -0.233 0.000 1.009 251 R CA -0.460 55.484 56.100 -0.260 0.000 0.864 251 R CB 0.630 30.812 30.300 -0.198 0.000 1.085 251 R HN 0.607 nan 8.270 nan 0.000 0.453 252 I N 5.861 126.253 120.570 -0.297 0.000 2.347 252 I HA 0.199 4.369 4.170 0.000 0.000 0.283 252 I C 0.058 176.047 176.117 -0.214 0.000 1.058 252 I CA -0.595 60.596 61.300 -0.181 0.000 1.202 252 I CB 1.199 39.132 38.000 -0.111 0.000 1.386 252 I HN 0.410 nan 8.210 nan 0.000 0.475 253 K N 4.246 124.544 120.400 -0.169 0.000 2.436 253 K HA 0.203 4.523 4.320 0.000 0.000 0.275 253 K C 1.242 177.779 176.600 -0.105 0.000 0.999 253 K CA 0.586 56.786 56.287 -0.145 0.000 0.980 253 K CB 0.399 32.837 32.500 -0.102 0.000 0.919 253 K HN 0.903 nan 8.250 nan 0.000 0.484 254 G N 2.119 110.864 108.800 -0.092 0.000 2.166 254 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 254 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 254 G C 0.477 175.336 174.900 -0.069 0.000 0.986 254 G CA 0.210 45.272 45.100 -0.064 0.000 0.683 254 G HN 0.529 nan 8.290 nan 0.000 0.527 255 K N 0.440 120.785 120.400 -0.092 0.000 2.440 255 K HA 0.294 4.614 4.320 0.000 0.000 0.206 255 K C 1.557 178.085 176.600 -0.120 0.000 1.025 255 K CA 0.568 56.795 56.287 -0.100 0.000 1.135 255 K CB 0.604 33.048 32.500 -0.094 0.000 0.856 255 K HN 0.448 nan 8.250 nan 0.000 0.502 256 G N 0.347 109.098 108.800 -0.083 0.000 2.574 256 G HA2 0.418 4.379 3.960 0.000 0.000 0.248 256 G HA3 0.418 4.379 3.960 0.000 0.000 0.248 256 G C -0.300 174.570 174.900 -0.050 0.000 1.422 256 G CA -0.669 44.400 45.100 -0.052 0.000 1.051 256 G HN 0.088 nan 8.290 nan 0.000 0.560 257 L N -0.127 121.097 121.223 0.002 0.000 2.375 257 L HA 0.335 4.675 4.340 0.000 0.000 0.271 257 L C -0.088 176.791 176.870 0.014 0.000 1.107 257 L CA -0.736 54.108 54.840 0.006 0.000 0.806 257 L CB 1.707 43.796 42.059 0.050 0.000 1.146 257 L HN 0.022 nan 8.230 nan 0.000 0.447 258 V N 2.785 122.694 119.914 -0.008 0.000 2.408 258 V HA 0.412 4.533 4.120 0.000 0.000 0.267 258 V C 0.782 176.866 176.094 -0.018 0.000 1.047 258 V CA 0.161 62.446 62.300 -0.025 0.000 0.937 258 V CB 0.464 32.270 31.823 -0.028 0.000 0.999 258 V HN 1.041 nan 8.190 nan 0.000 0.472 259 S N 4.158 119.819 115.700 -0.066 0.000 2.713 259 S HA 0.574 5.044 4.470 0.000 0.000 0.296 259 S C 0.871 175.418 174.600 -0.088 0.000 1.114 259 S CA -0.698 57.473 58.200 -0.048 0.000 0.997 259 S CB 0.629 63.773 63.200 -0.094 0.000 1.249 259 S HN 0.608 nan 8.310 nan 0.000 0.534 260 K N 0.403 120.761 120.400 -0.069 0.000 2.432 260 K HA 0.086 4.406 4.320 0.000 0.000 0.196 260 K C 0.663 177.192 176.600 -0.118 0.000 1.038 260 K CA 1.126 57.372 56.287 -0.067 0.000 0.986 260 K CB -0.174 32.306 32.500 -0.034 0.000 0.782 260 K HN 0.782 nan 8.250 nan 0.000 0.485 261 T N -1.828 112.586 114.554 -0.233 0.000 2.841 261 T HA 0.132 4.482 4.350 0.000 0.000 0.276 261 T C 0.090 174.541 174.700 -0.415 0.000 1.003 261 T CA -1.059 60.832 62.100 -0.349 0.000 0.995 261 T CB 0.567 69.115 68.868 -0.532 0.000 1.260 261 T HN 0.264 nan 8.240 nan 0.000 0.581 262 H N 0.010 118.969 119.070 -0.185 0.000 3.177 262 H HA 0.007 4.563 4.556 0.000 0.000 0.313 262 H C -0.535 174.676 175.328 -0.195 0.000 0.983 262 H CA 0.007 55.962 56.048 -0.154 0.000 1.358 262 H CB -0.671 29.026 29.762 -0.109 0.000 1.294 262 H HN 0.562 nan 8.280 nan 0.000 0.587 263 T N 3.411 117.980 114.554 0.026 0.000 2.901 263 T HA 0.254 4.605 4.350 0.000 0.000 0.301 263 T C 1.267 176.007 174.700 0.067 0.000 1.012 263 T CA 0.172 62.272 62.100 0.000 0.000 1.135 263 T CB 0.993 69.853 68.868 -0.013 0.000 0.936 263 T HN 0.745 nan 8.240 nan 0.000 0.539 264 G N 2.023 110.871 108.800 0.080 0.000 2.611 264 G HA2 0.385 4.345 3.960 0.000 0.000 0.273 264 G HA3 0.385 4.345 3.960 0.000 0.000 0.273 264 G C -0.596 174.321 174.900 0.030 0.000 1.305 264 G CA -0.570 44.606 45.100 0.126 0.000 1.010 264 G HN 0.605 nan 8.290 nan 0.000 0.509 265 D N -1.183 119.227 120.400 0.018 0.000 2.299 265 D HA 0.446 5.086 4.640 0.000 0.000 0.243 265 D C -0.622 175.587 176.300 -0.152 0.000 0.982 265 D CA -0.373 53.535 54.000 -0.154 0.000 0.924 265 D CB 2.373 42.956 40.800 -0.361 0.000 1.238 265 D HN 0.214 nan 8.370 nan 0.000 0.484 266 L N 1.167 122.243 121.223 -0.245 0.000 2.307 266 L HA 0.516 4.857 4.340 0.000 0.000 0.284 266 L C -1.547 175.179 176.870 -0.241 0.000 1.023 266 L CA -0.289 54.486 54.840 -0.108 0.000 0.810 266 L CB 0.544 42.571 42.059 -0.054 0.000 1.231 266 L HN 0.161 nan 8.230 nan 0.000 0.423 267 F N 4.345 124.335 119.950 0.067 0.000 2.444 267 F HA 0.700 5.227 4.527 0.000 0.000 0.342 267 F C 0.455 176.295 175.800 0.066 0.000 1.121 267 F CA -0.550 57.483 58.000 0.055 0.000 0.997 267 F CB 1.831 40.858 39.000 0.045 0.000 1.130 267 F HN 0.638 nan 8.300 nan 0.000 0.454 268 A N 3.762 126.698 122.820 0.195 0.000 2.252 268 A HA 0.661 4.981 4.320 0.000 0.000 0.309 268 A C -0.813 176.844 177.584 0.121 0.000 1.285 268 A CA -0.571 51.545 52.037 0.131 0.000 0.900 268 A CB 0.198 19.247 19.000 0.081 0.000 1.157 268 A HN 0.541 nan 8.150 nan 0.000 0.536 269 V N 5.271 125.243 119.914 0.097 0.000 2.364 269 V HA 0.197 4.317 4.120 0.000 0.000 0.272 269 V C 0.398 176.513 176.094 0.035 0.000 1.036 269 V CA -0.269 62.070 62.300 0.066 0.000 0.880 269 V CB 0.689 32.542 31.823 0.051 0.000 0.991 269 V HN 0.757 nan 8.190 nan 0.000 0.460 270 I N 5.060 125.645 120.570 0.026 0.000 2.618 270 I HA 0.189 4.359 4.170 0.000 0.000 0.284 270 I C 0.418 176.532 176.117 -0.004 0.000 1.146 270 I CA 0.412 61.715 61.300 0.005 0.000 1.425 270 I CB 0.418 38.418 38.000 -0.001 0.000 1.383 270 I HN 0.612 nan 8.210 nan 0.000 0.562 271 K N 7.470 127.860 120.400 -0.016 0.000 2.471 271 K HA 0.532 4.852 4.320 0.000 0.000 0.252 271 K C -1.229 175.347 176.600 -0.040 0.000 0.938 271 K CA -0.670 55.605 56.287 -0.021 0.000 0.796 271 K CB 1.495 33.984 32.500 -0.018 0.000 1.161 271 K HN 0.482 nan 8.250 nan 0.000 0.425 272 I N 5.295 125.840 120.570 -0.042 0.000 2.371 272 I HA 0.170 4.340 4.170 0.000 0.000 0.290 272 I C 0.304 176.380 176.117 -0.068 0.000 1.028 272 I CA -0.601 60.660 61.300 -0.065 0.000 1.345 272 I CB 1.311 39.279 38.000 -0.053 0.000 1.407 272 I HN 0.413 nan 8.210 nan 0.000 0.501 276 T N -0.097 114.515 114.554 0.097 0.000 2.726 276 T HA 0.207 4.557 4.350 0.000 0.000 0.294 276 T C 0.219 174.963 174.700 0.074 0.000 1.013 276 T CA -0.303 61.837 62.100 0.065 0.000 0.996 276 T CB 0.143 69.044 68.868 0.056 0.000 1.016 276 T HN 0.509 nan 8.240 nan 0.000 0.529 277 K N 2.722 123.150 120.400 0.047 0.000 2.473 277 K HA 0.000 4.320 4.320 0.000 0.000 0.277 277 K C -1.924 174.725 176.600 0.081 0.000 1.052 277 K CA -1.039 55.275 56.287 0.044 0.000 1.114 277 K CB 0.047 32.563 32.500 0.027 0.000 0.869 277 K HN 0.256 nan 8.250 nan 0.000 0.481 278 P HA -0.005 nan 4.420 nan 0.000 0.269 278 P C -0.890 176.479 177.300 0.114 0.000 1.215 278 P CA -0.325 62.876 63.100 0.169 0.000 0.780 278 P CB 0.594 32.470 31.700 0.293 0.000 0.898 279 D N -0.247 120.210 120.400 0.095 0.000 2.414 279 D HA -0.001 4.640 4.640 0.000 0.000 0.251 279 D C 1.110 177.448 176.300 0.063 0.000 1.252 279 D CA -0.411 53.626 54.000 0.062 0.000 0.999 279 D CB 0.305 41.130 40.800 0.041 0.000 1.093 279 D HN 0.500 nan 8.370 nan 0.000 0.515 280 E N -0.731 119.495 120.200 0.043 0.000 2.097 280 E HA -0.296 4.055 4.350 0.000 0.000 0.196 280 E C 1.551 178.174 176.600 0.038 0.000 1.000 280 E CA 1.335 57.759 56.400 0.040 0.000 0.804 280 E CB 0.086 29.802 29.700 0.026 0.000 0.740 280 E HN 0.321 nan 8.360 nan 0.000 0.454 281 K N 0.540 120.953 120.400 0.021 0.000 2.025 281 K HA -0.034 4.286 4.320 0.000 0.000 0.207 281 K C 1.776 178.375 176.600 -0.003 0.000 1.049 281 K CA 1.481 57.768 56.287 -0.000 0.000 0.933 281 K CB -0.558 31.929 32.500 -0.022 0.000 0.714 281 K HN 0.144 nan 8.250 nan 0.000 0.438 282 A N 0.898 123.727 122.820 0.014 0.000 1.940 282 A HA -0.186 4.134 4.320 0.000 0.000 0.219 282 A C 2.264 179.928 177.584 0.134 0.000 1.176 282 A CA 1.832 53.876 52.037 0.012 0.000 0.631 282 A CB -0.581 18.472 19.000 0.088 0.000 0.814 282 A HN 0.390 nan 8.150 nan 0.000 0.446 283 R N 0.302 120.918 120.500 0.194 0.000 2.073 283 R HA -0.188 4.152 4.340 0.000 0.000 0.234 283 R C 2.222 178.628 176.300 0.177 0.000 1.134 283 R CA 1.785 58.032 56.100 0.245 0.000 0.952 283 R CB -0.326 30.063 30.300 0.149 0.000 0.850 283 R HN 0.830 nan 8.270 nan 0.000 0.433 284 E N 0.387 120.641 120.200 0.091 0.000 2.110 284 E HA -0.217 4.133 4.350 0.000 0.000 0.193 284 E C 2.133 178.758 176.600 0.042 0.000 0.988 284 E CA 1.095 57.531 56.400 0.059 0.000 0.804 284 E CB -0.416 29.301 29.700 0.029 0.000 0.745 284 E HN 0.379 nan 8.360 nan 0.000 0.458 285 L N -0.345 120.872 121.223 -0.010 0.000 2.017 285 L HA -0.108 4.232 4.340 0.000 0.000 0.208 285 L C 2.455 179.293 176.870 -0.053 0.000 1.073 285 L CA 1.465 56.248 54.840 -0.096 0.000 0.745 285 L CB -0.543 41.375 42.059 -0.236 0.000 0.894 285 L HN 0.189 nan 8.230 nan 0.000 0.432 286 W N 0.383 121.700 121.300 0.028 0.000 2.363 286 W HA -0.195 4.465 4.660 0.000 0.000 0.296 286 W C 2.799 179.341 176.519 0.039 0.000 1.212 286 W CA 0.766 58.138 57.345 0.045 0.000 1.260 286 W CB -0.205 29.288 29.460 0.056 0.000 1.131 286 W HN 0.180 nan 8.180 nan 0.000 0.530 287 Q N 0.081 120.034 119.800 0.255 0.000 2.050 287 Q HA -0.259 4.082 4.340 0.000 0.000 0.202 287 Q C 2.128 178.196 176.000 0.113 0.000 0.980 287 Q CA 1.602 57.499 55.803 0.157 0.000 0.840 287 Q CB -0.599 28.206 28.738 0.110 0.000 0.898 287 Q HN 0.493 nan 8.270 nan 0.000 0.424 288 Q N 0.118 119.966 119.800 0.079 0.000 2.170 288 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 288 Q C 2.057 178.089 176.000 0.055 0.000 0.976 288 Q CA 0.774 56.605 55.803 0.047 0.000 0.858 288 Q CB -0.083 28.662 28.738 0.012 0.000 0.907 288 Q HN 0.220 nan 8.270 nan 0.000 0.433 289 L N 0.582 121.850 121.223 0.075 0.000 2.072 289 L HA -0.021 4.320 4.340 0.000 0.000 0.205 289 L C 2.173 179.125 176.870 0.137 0.000 1.079 289 L CA 1.789 56.681 54.840 0.088 0.000 0.752 289 L CB -0.777 41.335 42.059 0.088 0.000 0.906 289 L HN 0.104 nan 8.230 nan 0.000 0.436 290 A N -0.697 122.230 122.820 0.179 0.000 1.930 290 A HA -0.068 4.252 4.320 0.000 0.000 0.217 290 A C 2.408 180.060 177.584 0.114 0.000 1.175 290 A CA 1.560 53.696 52.037 0.164 0.000 0.627 290 A CB -0.978 18.119 19.000 0.161 0.000 0.815 290 A HN 0.500 nan 8.150 nan 0.000 0.443 291 A N -0.299 122.576 122.820 0.091 0.000 1.969 291 A HA 0.229 4.549 4.320 0.000 0.000 0.218 291 A C 2.390 180.009 177.584 0.059 0.000 1.169 291 A CA 1.795 53.871 52.037 0.066 0.000 0.635 291 A CB -0.735 18.296 19.000 0.052 0.000 0.810 291 A HN 0.978 nan 8.150 nan 0.000 0.445 292 A N -0.948 121.907 122.820 0.058 0.000 2.016 292 A HA 0.019 4.339 4.320 0.000 0.000 0.217 292 A C 1.519 179.135 177.584 0.054 0.000 1.162 292 A CA 1.094 53.158 52.037 0.044 0.000 0.662 292 A CB -0.074 18.944 19.000 0.030 0.000 0.812 292 A HN 0.346 nan 8.150 nan 0.000 0.450 293 E N -0.216 120.031 120.200 0.078 0.000 2.496 293 E HA 0.354 4.704 4.350 0.000 0.000 0.202 293 E C 1.477 178.160 176.600 0.139 0.000 1.021 293 E CA 0.457 56.916 56.400 0.098 0.000 1.015 293 E CB 0.090 29.847 29.700 0.095 0.000 1.102 293 E HN 0.513 nan 8.360 nan 0.000 0.452 294 A N 1.387 124.268 122.820 0.102 0.000 2.009 294 A HA -0.238 4.082 4.320 0.000 0.000 0.222 294 A C 2.248 179.885 177.584 0.089 0.000 1.175 294 A CA 2.196 54.286 52.037 0.088 0.000 0.651 294 A CB -0.400 18.637 19.000 0.061 0.000 0.815 294 A HN 0.296 nan 8.150 nan 0.000 0.459 295 S N -1.992 113.768 115.700 0.100 0.000 2.593 295 S HA 0.189 4.659 4.470 0.000 0.000 0.217 295 S C 0.301 174.989 174.600 0.147 0.000 0.966 295 S CA -0.429 57.826 58.200 0.092 0.000 0.914 295 S CB -0.611 62.635 63.200 0.077 0.000 0.776 295 S HN 0.433 nan 8.310 nan 0.000 0.523 296 F N 3.098 123.052 119.950 0.007 0.000 2.444 296 F HA 0.384 4.911 4.527 0.000 0.000 0.360 296 F C -0.149 175.644 175.800 -0.012 0.000 1.106 296 F CA -0.730 57.269 58.000 -0.001 0.000 1.170 296 F CB 0.525 39.530 39.000 0.008 0.000 1.113 296 F HN 0.038 nan 8.300 nan 0.000 0.521 297 D N 9.273 129.438 120.400 -0.393 0.000 2.458 297 D HA 0.235 4.875 4.640 0.000 0.000 0.258 297 D C -1.760 174.151 176.300 -0.650 0.000 1.134 297 D CA -2.271 51.464 54.000 -0.442 0.000 0.915 297 D CB 1.190 41.868 40.800 -0.202 0.000 1.028 297 D HN 0.313 nan 8.370 nan 0.000 0.508 298 P HA -0.035 nan 4.420 nan 0.000 0.236 298 P C 0.004 177.011 177.300 -0.489 0.000 1.172 298 P CA 0.250 62.886 63.100 -0.772 0.000 0.759 298 P CB 0.257 31.537 31.700 -0.700 0.000 0.843 299 R N -0.060 120.173 120.500 -0.446 0.000 2.782 299 R HA 0.256 4.596 4.340 0.000 0.000 0.293 299 R C 1.119 177.212 176.300 -0.345 0.000 1.333 299 R CA -0.315 55.478 56.100 -0.512 0.000 1.479 299 R CB 0.562 30.567 30.300 -0.491 0.000 1.306 299 R HN 0.052 nan 8.270 nan 0.000 0.654 300 K N 0.117 120.350 120.400 -0.278 0.000 2.076 300 K HA -0.086 4.234 4.320 0.000 0.000 0.204 300 K C 1.830 178.358 176.600 -0.120 0.000 1.051 300 K CA 1.871 58.066 56.287 -0.152 0.000 0.949 300 K CB 0.033 32.465 32.500 -0.115 0.000 0.726 300 K HN 0.298 nan 8.250 nan 0.000 0.443 301 T N -0.574 113.862 114.554 -0.196 0.000 2.714 301 T HA -0.193 4.157 4.350 0.000 0.000 0.268 301 T C 0.872 175.619 174.700 0.078 0.000 1.036 301 T CA 0.973 63.006 62.100 -0.113 0.000 1.148 301 T CB -0.361 68.378 68.868 -0.216 0.000 0.856 301 T HN 0.126 nan 8.240 nan 0.000 0.462 302 W N 0.000 121.282 121.300 -0.030 0.000 2.388 302 W HA 0.000 4.660 4.660 0.000 0.000 0.303 302 W CA 0.000 57.329 57.345 -0.027 0.000 1.226 302 W CB 0.000 29.442 29.460 -0.030 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535