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 3cyy_1_B DATA FIRST_RESID 183 DATA SEQUENCE KPTKVTLVKS AKNEEYGLRL ASHIFVKEIS QDSLAARDGN IQEGDVVLKI DATA SEQUENCE NGTVTENMSL TDAKTLIERS KGKLKMVVQR D 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 183 K HA 0.000 nan 4.320 nan 0.000 0.191 183 K C 0.000 176.592 176.600 -0.013 0.000 0.988 183 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 183 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 184 P HA 0.495 nan 4.420 nan 0.000 0.272 184 P C -0.446 176.846 177.300 -0.013 0.000 1.243 184 P CA -0.165 62.925 63.100 -0.016 0.000 0.803 184 P CB 0.534 32.224 31.700 -0.017 0.000 0.974 185 T N -0.548 113.998 114.554 -0.014 0.000 3.071 185 T HA 0.593 4.942 4.350 -0.001 0.000 0.311 185 T C -0.402 174.289 174.700 -0.015 0.000 1.042 185 T CA -0.736 61.356 62.100 -0.012 0.000 1.028 185 T CB 1.223 70.084 68.868 -0.011 0.000 1.068 185 T HN 0.600 nan 8.240 nan 0.000 0.451 186 K N 1.680 122.071 120.400 -0.014 0.000 2.218 186 K HA 0.775 5.095 4.320 -0.001 0.000 0.276 186 K C -0.381 176.209 176.600 -0.016 0.000 1.022 186 K CA -0.535 55.743 56.287 -0.016 0.000 0.946 186 K CB 0.732 33.224 32.500 -0.014 0.000 1.000 186 K HN 0.553 nan 8.250 nan 0.000 0.468 187 V N 1.902 121.803 119.914 -0.023 0.000 2.638 187 V HA 0.601 4.721 4.120 -0.001 0.000 0.306 187 V C -0.370 175.707 176.094 -0.029 0.000 1.052 187 V CA -0.750 61.536 62.300 -0.024 0.000 0.885 187 V CB 2.265 34.070 31.823 -0.031 0.000 0.999 187 V HN 0.912 nan 8.190 nan 0.000 0.424 188 T N 6.161 120.706 114.554 -0.016 0.000 2.890 188 T HA 0.642 4.991 4.350 -0.001 0.000 0.295 188 T C -0.668 174.039 174.700 0.011 0.000 0.993 188 T CA -0.297 61.797 62.100 -0.010 0.000 0.979 188 T CB 0.777 69.645 68.868 -0.001 0.000 0.967 188 T HN 0.385 nan 8.240 nan 0.000 0.441 189 L N 3.419 124.654 121.223 0.018 0.000 2.333 189 L HA 0.766 5.106 4.340 -0.001 0.000 0.280 189 L C -0.667 176.308 176.870 0.176 0.000 1.004 189 L CA -1.189 53.711 54.840 0.100 0.000 0.820 189 L CB 1.856 43.996 42.059 0.135 0.000 1.247 189 L HN 0.322 nan 8.230 nan 0.000 0.416 190 V N 2.866 122.866 119.914 0.144 0.000 2.487 190 V HA 0.353 4.472 4.120 -0.001 0.000 0.298 190 V C 0.044 176.185 176.094 0.078 0.000 1.028 190 V CA -1.059 61.312 62.300 0.118 0.000 0.860 190 V CB 1.723 33.584 31.823 0.063 0.000 0.991 190 V HN 0.647 nan 8.190 nan 0.000 0.427 191 K N 1.983 122.407 120.400 0.039 0.000 2.295 191 K HA 0.230 4.550 4.320 -0.001 0.000 0.270 191 K C 1.044 177.627 176.600 -0.029 0.000 1.011 191 K CA 0.234 56.490 56.287 -0.052 0.000 0.953 191 K CB 1.062 33.473 32.500 -0.147 0.000 0.956 191 K HN 0.830 nan 8.250 nan 0.000 0.477 192 S N -0.093 115.584 115.700 -0.038 0.000 2.517 192 S HA 0.229 4.698 4.470 -0.001 0.000 0.214 192 S C 0.390 174.972 174.600 -0.030 0.000 0.991 192 S CA -0.255 57.930 58.200 -0.024 0.000 0.906 192 S CB 0.380 63.569 63.200 -0.019 0.000 0.789 192 S HN 0.619 nan 8.310 nan 0.000 0.513 193 A N -0.139 122.653 122.820 -0.047 0.000 2.604 193 A HA 0.770 5.090 4.320 -0.001 0.000 0.295 193 A C 0.741 178.289 177.584 -0.060 0.000 1.067 193 A CA -0.269 51.741 52.037 -0.044 0.000 0.683 193 A CB 0.295 19.271 19.000 -0.040 0.000 1.281 193 A HN 0.268 nan 8.150 nan 0.000 0.407 194 K N 0.818 121.190 120.400 -0.047 0.000 2.074 194 K HA -0.219 4.100 4.320 -0.001 0.000 0.209 194 K C 0.972 177.531 176.600 -0.068 0.000 1.048 194 K CA 2.490 58.748 56.287 -0.049 0.000 0.926 194 K CB -1.261 31.220 32.500 -0.032 0.000 0.713 194 K HN 1.011 nan 8.250 nan 0.000 0.444 195 N N -0.369 118.294 118.700 -0.062 0.000 2.236 195 N HA 0.016 4.755 4.740 -0.001 0.000 0.196 195 N C 0.330 175.791 175.510 -0.082 0.000 1.114 195 N CA -0.243 52.769 53.050 -0.064 0.000 0.859 195 N CB 0.350 38.812 38.487 -0.042 0.000 0.982 195 N HN 0.643 nan 8.380 nan 0.000 0.493 196 E N 2.387 122.524 120.200 -0.104 0.000 2.392 196 E HA -0.053 4.297 4.350 -0.001 0.000 0.264 196 E C -0.192 176.291 176.600 -0.195 0.000 1.024 196 E CA -0.322 56.004 56.400 -0.124 0.000 0.903 196 E CB 0.674 30.302 29.700 -0.121 0.000 0.963 196 E HN 0.385 nan 8.360 nan 0.000 0.432 197 E N 3.042 123.149 120.200 -0.155 0.000 2.280 197 E HA 0.050 4.399 4.350 -0.001 0.000 0.264 197 E C -0.130 176.347 176.600 -0.205 0.000 1.064 197 E CA -0.602 55.694 56.400 -0.174 0.000 0.900 197 E CB 0.453 30.119 29.700 -0.058 0.000 1.123 197 E HN 0.569 nan 8.360 nan 0.000 0.418 198 Y N 0.722 121.021 120.300 -0.001 0.000 2.373 198 Y HA 0.129 4.679 4.550 -0.000 0.000 0.293 198 Y C 1.780 177.680 175.900 -0.001 0.000 1.129 198 Y CA 1.257 59.356 58.100 -0.001 0.000 1.226 198 Y CB -0.011 38.448 38.460 -0.002 0.000 1.000 198 Y HN 0.909 nan 8.280 nan 0.000 0.549 199 G N 0.142 109.021 108.800 0.131 0.000 2.165 199 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.226 199 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.226 199 G C -0.808 174.137 174.900 0.076 0.000 1.035 199 G CA -0.249 44.897 45.100 0.077 0.000 0.744 199 G HN 0.110 nan 8.290 nan 0.000 0.501 200 L N 0.093 121.371 121.223 0.092 0.000 2.381 200 L HA 0.698 5.037 4.340 -0.001 0.000 0.274 200 L C 0.323 177.218 176.870 0.042 0.000 0.988 200 L CA -1.380 53.495 54.840 0.059 0.000 0.824 200 L CB 1.817 43.907 42.059 0.051 0.000 1.263 200 L HN 0.318 nan 8.230 nan 0.000 0.410 201 R N 4.984 125.497 120.500 0.022 0.000 2.239 201 R HA 0.583 4.922 4.340 -0.001 0.000 0.332 201 R C -1.423 174.874 176.300 -0.004 0.000 0.988 201 R CA -0.639 55.468 56.100 0.011 0.000 0.859 201 R CB 0.575 30.880 30.300 0.009 0.000 1.148 201 R HN 0.418 nan 8.270 nan 0.000 0.482 202 L N 2.992 124.210 121.223 -0.010 0.000 2.343 202 L HA 0.754 5.093 4.340 -0.001 0.000 0.275 202 L C 0.160 177.004 176.870 -0.044 0.000 1.056 202 L CA -0.521 54.303 54.840 -0.026 0.000 0.804 202 L CB 1.256 43.301 42.059 -0.023 0.000 1.203 202 L HN 0.840 nan 8.230 nan 0.000 0.440 203 A N 1.494 124.269 122.820 -0.076 0.000 2.594 203 A HA 0.800 5.120 4.320 -0.001 0.000 0.291 203 A C -0.682 176.800 177.584 -0.170 0.000 1.105 203 A CA -0.369 51.593 52.037 -0.126 0.000 0.694 203 A CB 1.883 20.782 19.000 -0.168 0.000 1.291 203 A HN 0.705 nan 8.150 nan 0.000 0.410 204 S N -0.122 115.467 115.700 -0.185 0.000 2.536 204 S HA 0.831 5.300 4.470 -0.001 0.000 0.298 204 S C -0.837 173.643 174.600 -0.200 0.000 1.083 204 S CA -0.536 57.581 58.200 -0.139 0.000 0.995 204 S CB 1.063 64.242 63.200 -0.035 0.000 1.058 204 S HN 0.789 nan 8.310 nan 0.000 0.488 205 H N 0.091 119.164 119.070 0.005 0.000 2.717 205 H HA 0.537 5.093 4.556 -0.001 0.000 0.366 205 H C -0.808 174.438 175.328 -0.136 0.000 1.132 205 H CA -0.934 55.028 56.048 -0.143 0.000 1.180 205 H CB 1.669 31.236 29.762 -0.326 0.000 1.678 205 H HN 0.527 nan 8.280 nan 0.000 0.537 206 I N 3.138 123.667 120.570 -0.068 0.000 2.365 206 I HA 0.173 4.342 4.170 -0.001 0.000 0.291 206 I C -0.816 175.167 176.117 -0.224 0.000 1.004 206 I CA -0.077 61.195 61.300 -0.046 0.000 1.311 206 I CB 0.584 38.573 38.000 -0.019 0.000 1.401 206 I HN 0.295 nan 8.210 nan 0.000 0.491 207 F N 4.330 124.298 119.950 0.030 0.000 2.546 207 F HA 0.395 4.921 4.527 -0.001 0.000 0.320 207 F C 0.010 175.814 175.800 0.007 0.000 1.076 207 F CA -0.891 57.117 58.000 0.013 0.000 0.928 207 F CB 1.833 40.845 39.000 0.019 0.000 1.189 207 F HN -0.032 nan 8.300 nan 0.000 0.465 208 V N 3.532 123.564 119.914 0.197 0.000 2.381 208 V HA 0.034 4.153 4.120 -0.001 0.000 0.257 208 V C 1.024 177.186 176.094 0.114 0.000 1.057 208 V CA 0.065 62.434 62.300 0.116 0.000 1.013 208 V CB 0.603 32.469 31.823 0.073 0.000 1.069 208 V HN 0.803 nan 8.190 nan 0.000 0.484 209 K N 3.671 124.124 120.400 0.088 0.000 2.137 209 K HA 0.094 4.413 4.320 -0.001 0.000 0.202 209 K C 0.712 177.330 176.600 0.030 0.000 1.052 209 K CA 0.878 57.197 56.287 0.053 0.000 0.961 209 K CB 0.443 32.970 32.500 0.045 0.000 0.741 209 K HN 0.779 nan 8.250 nan 0.000 0.452 210 E N -0.062 120.156 120.200 0.030 0.000 2.378 210 E HA 0.241 4.590 4.350 -0.001 0.000 0.283 210 E C -1.665 174.947 176.600 0.019 0.000 0.979 210 E CA -0.526 55.885 56.400 0.020 0.000 0.795 210 E CB 1.337 31.045 29.700 0.013 0.000 1.221 210 E HN 0.054 nan 8.360 nan 0.000 0.428 211 I N 2.759 123.339 120.570 0.015 0.000 2.362 211 I HA 0.260 4.429 4.170 -0.001 0.000 0.289 211 I C -0.131 175.991 176.117 0.009 0.000 0.994 211 I CA -0.699 60.608 61.300 0.013 0.000 1.158 211 I CB 1.954 39.962 38.000 0.013 0.000 1.315 211 I HN 0.392 nan 8.210 nan 0.000 0.451 212 S N 5.784 121.489 115.700 0.008 0.000 2.549 212 S HA 0.048 4.518 4.470 -0.001 0.000 0.283 212 S C 0.024 174.627 174.600 0.005 0.000 1.320 212 S CA -0.590 57.614 58.200 0.006 0.000 1.058 212 S CB 0.527 63.730 63.200 0.006 0.000 0.882 212 S HN 0.629 nan 8.310 nan 0.000 0.498 213 Q N 1.978 121.780 119.800 0.004 0.000 2.315 213 Q HA 0.021 4.360 4.340 -0.001 0.000 0.289 213 Q C -0.629 175.373 176.000 0.003 0.000 1.044 213 Q CA -0.063 55.743 55.803 0.004 0.000 0.920 213 Q CB 0.064 28.804 28.738 0.003 0.000 1.214 213 Q HN 0.601 nan 8.270 nan 0.000 0.392 214 D N 0.450 120.852 120.400 0.003 0.000 3.059 214 D HA -0.179 4.460 4.640 -0.001 0.000 0.220 214 D C -0.345 175.957 176.300 0.003 0.000 1.169 214 D CA 1.542 55.544 54.000 0.003 0.000 0.902 214 D CB -1.353 39.449 40.800 0.002 0.000 1.116 214 D HN 0.779 nan 8.370 nan 0.000 0.417 215 S N -0.901 114.801 115.700 0.003 0.000 2.634 215 S HA 0.339 4.808 4.470 -0.001 0.000 0.261 215 S C 1.539 176.141 174.600 0.003 0.000 1.271 215 S CA -0.783 57.419 58.200 0.004 0.000 0.985 215 S CB 1.381 64.583 63.200 0.005 0.000 0.968 215 S HN 0.025 nan 8.310 nan 0.000 0.568 216 L N 1.295 122.520 121.223 0.003 0.000 2.012 216 L HA -0.028 4.311 4.340 -0.001 0.000 0.210 216 L C 2.859 179.731 176.870 0.003 0.000 1.073 216 L CA 2.499 57.341 54.840 0.002 0.000 0.748 216 L CB -1.596 40.464 42.059 0.002 0.000 0.891 216 L HN 0.971 nan 8.230 nan 0.000 0.431 217 A N -1.252 121.570 122.820 0.004 0.000 1.933 217 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 217 A C 2.419 180.006 177.584 0.004 0.000 1.175 217 A CA 1.726 53.765 52.037 0.004 0.000 0.628 217 A CB -0.942 18.062 19.000 0.006 0.000 0.814 217 A HN 0.484 nan 8.150 nan 0.000 0.444 218 A N -0.054 122.768 122.820 0.005 0.000 1.855 218 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 218 A C 2.231 179.817 177.584 0.003 0.000 1.191 218 A CA 1.518 53.557 52.037 0.004 0.000 0.613 218 A CB -0.497 18.506 19.000 0.004 0.000 0.829 218 A HN 0.520 nan 8.150 nan 0.000 0.442 219 R N -0.664 119.838 120.500 0.003 0.000 2.120 219 R HA -0.162 4.178 4.340 -0.001 0.000 0.234 219 R C 1.918 178.219 176.300 0.001 0.000 1.123 219 R CA 1.530 57.632 56.100 0.002 0.000 0.975 219 R CB -0.426 29.875 30.300 0.002 0.000 0.866 219 R HN 0.718 nan 8.270 nan 0.000 0.446 220 D N -1.169 119.232 120.400 0.001 0.000 2.123 220 D HA -0.125 4.514 4.640 -0.001 0.000 0.196 220 D C 1.355 177.656 176.300 0.001 0.000 0.992 220 D CA 2.179 56.179 54.000 0.001 0.000 0.833 220 D CB 0.008 40.809 40.800 0.001 0.000 0.954 220 D HN 0.333 nan 8.370 nan 0.000 0.455 221 G N -0.539 108.262 108.800 0.002 0.000 2.253 221 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.251 221 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.251 221 G C 1.237 176.138 174.900 0.002 0.000 0.998 221 G CA 0.542 45.643 45.100 0.002 0.000 0.621 221 G HN 0.335 nan 8.290 nan 0.000 0.524 222 N N 0.264 118.965 118.700 0.001 0.000 2.354 222 N HA 0.099 4.838 4.740 -0.001 0.000 0.179 222 N C 1.111 176.622 175.510 0.000 0.000 1.021 222 N CA 0.869 53.919 53.050 -0.000 0.000 0.887 222 N CB 0.288 38.774 38.487 -0.002 0.000 0.974 222 N HN 0.551 nan 8.380 nan 0.000 0.437 223 I N 1.227 121.798 120.570 0.002 0.000 2.440 223 I HA 0.162 4.332 4.170 -0.001 0.000 0.294 223 I C 0.132 176.254 176.117 0.010 0.000 0.995 223 I CA -0.322 60.981 61.300 0.005 0.000 1.306 223 I CB 1.234 39.237 38.000 0.006 0.000 1.407 223 I HN -0.179 nan 8.210 nan 0.000 0.501 224 Q N 4.273 124.082 119.800 0.015 0.000 2.413 224 Q HA 0.380 4.719 4.340 -0.001 0.000 0.276 224 Q C -1.083 174.934 176.000 0.029 0.000 1.099 224 Q CA -0.978 54.837 55.803 0.019 0.000 0.814 224 Q CB 2.601 31.349 28.738 0.016 0.000 1.379 224 Q HN 0.508 nan 8.270 nan 0.000 0.436 225 E N -0.017 120.199 120.200 0.027 0.000 2.452 225 E HA 0.098 4.447 4.350 -0.001 0.000 0.261 225 E C 0.623 177.251 176.600 0.047 0.000 0.987 225 E CA 1.032 57.453 56.400 0.034 0.000 0.926 225 E CB 0.304 30.016 29.700 0.021 0.000 0.934 225 E HN 0.926 nan 8.360 nan 0.000 0.452 226 G N 3.143 111.987 108.800 0.074 0.000 2.268 226 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.240 226 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.240 226 G C -0.007 175.022 174.900 0.215 0.000 1.010 226 G CA 0.010 45.173 45.100 0.105 0.000 0.618 226 G HN 0.589 nan 8.290 nan 0.000 0.516 227 D N 0.410 120.893 120.400 0.138 0.000 2.478 227 D HA 0.356 4.996 4.640 -0.001 0.000 0.234 227 D C 0.616 176.976 176.300 0.100 0.000 1.154 227 D CA 0.472 54.530 54.000 0.097 0.000 0.874 227 D CB 1.716 42.536 40.800 0.034 0.000 1.198 227 D HN 0.504 nan 8.370 nan 0.000 0.455 228 V N 2.484 122.358 119.914 -0.067 0.000 2.617 228 V HA 0.301 4.421 4.120 -0.001 0.000 0.298 228 V C -0.478 175.450 176.094 -0.276 0.000 1.048 228 V CA -0.569 61.483 62.300 -0.413 0.000 0.964 228 V CB 1.823 33.254 31.823 -0.655 0.000 1.004 228 V HN 0.242 nan 8.190 nan 0.000 0.466 229 V N 8.090 127.830 119.914 -0.290 0.000 2.348 229 V HA 0.268 4.388 4.120 -0.001 0.000 0.270 229 V C 0.886 176.877 176.094 -0.172 0.000 1.037 229 V CA -0.124 62.076 62.300 -0.167 0.000 0.872 229 V CB 1.002 32.763 31.823 -0.103 0.000 1.002 229 V HN 0.884 nan 8.190 nan 0.000 0.464 230 L N 3.188 124.329 121.223 -0.136 0.000 2.162 230 L HA 0.239 4.579 4.340 -0.001 0.000 0.205 230 L C 0.888 177.720 176.870 -0.063 0.000 1.086 230 L CA 1.050 55.824 54.840 -0.110 0.000 0.778 230 L CB -0.137 41.864 42.059 -0.097 0.000 0.928 230 L HN 0.498 nan 8.230 nan 0.000 0.446 231 K N 0.283 120.652 120.400 -0.052 0.000 2.527 231 K HA 0.600 4.919 4.320 -0.001 0.000 0.260 231 K C -1.315 175.268 176.600 -0.028 0.000 0.937 231 K CA -0.546 55.721 56.287 -0.033 0.000 0.826 231 K CB 3.210 35.694 32.500 -0.026 0.000 1.359 231 K HN -0.118 nan 8.250 nan 0.000 0.434 232 I N 2.676 123.234 120.570 -0.020 0.000 2.439 232 I HA 0.175 4.344 4.170 -0.001 0.000 0.285 232 I C -0.499 175.612 176.117 -0.010 0.000 1.021 232 I CA -0.701 60.590 61.300 -0.015 0.000 1.091 232 I CB 1.481 39.474 38.000 -0.012 0.000 1.242 232 I HN 0.629 nan 8.210 nan 0.000 0.439 233 N N 5.177 123.871 118.700 -0.009 0.000 2.725 233 N HA -0.193 4.546 4.740 -0.001 0.000 0.251 233 N C 0.951 176.457 175.510 -0.007 0.000 1.031 233 N CA 1.283 54.328 53.050 -0.007 0.000 0.720 233 N CB -0.898 37.586 38.487 -0.005 0.000 0.930 233 N HN 1.187 nan 8.380 nan 0.000 0.543 234 G N -2.232 106.563 108.800 -0.009 0.000 2.212 234 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.266 234 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.266 234 G C 0.234 175.129 174.900 -0.008 0.000 0.978 234 G CA 0.977 46.072 45.100 -0.008 0.000 0.632 234 G HN 0.564 nan 8.290 nan 0.000 0.537 235 T N 0.736 115.285 114.554 -0.008 0.000 2.795 235 T HA 0.540 4.890 4.350 -0.001 0.000 0.282 235 T C 0.288 174.983 174.700 -0.009 0.000 0.980 235 T CA -0.239 61.857 62.100 -0.007 0.000 1.012 235 T CB 2.571 71.436 68.868 -0.005 0.000 0.936 235 T HN 0.473 nan 8.240 nan 0.000 0.457 236 V N 4.138 124.048 119.914 -0.007 0.000 2.572 236 V HA 0.170 4.290 4.120 -0.001 0.000 0.291 236 V C 1.483 177.575 176.094 -0.003 0.000 1.039 236 V CA 0.657 62.953 62.300 -0.007 0.000 1.055 236 V CB 1.189 33.011 31.823 -0.002 0.000 0.969 236 V HN 1.184 nan 8.190 nan 0.000 0.482 237 T N 1.506 116.057 114.554 -0.005 0.000 3.054 237 T HA 0.211 4.560 4.350 -0.001 0.000 0.255 237 T C 0.576 175.289 174.700 0.022 0.000 1.035 237 T CA -0.141 61.959 62.100 -0.000 0.000 0.941 237 T CB -0.067 68.792 68.868 -0.016 0.000 1.026 237 T HN 0.696 nan 8.240 nan 0.000 0.533 238 E N 2.035 122.264 120.200 0.048 0.000 2.465 238 E HA 0.020 4.369 4.350 -0.001 0.000 0.260 238 E C 0.039 176.647 176.600 0.013 0.000 0.980 238 E CA 0.042 56.489 56.400 0.078 0.000 0.927 238 E CB 0.084 29.846 29.700 0.103 0.000 0.934 238 E HN 0.244 nan 8.360 nan 0.000 0.459 239 N N 2.133 120.821 118.700 -0.019 0.000 2.863 239 N HA -0.252 4.488 4.740 -0.001 0.000 0.245 239 N C -0.401 175.104 175.510 -0.008 0.000 1.001 239 N CA 1.152 54.187 53.050 -0.025 0.000 0.901 239 N CB -1.263 37.209 38.487 -0.025 0.000 1.124 239 N HN 0.592 nan 8.380 nan 0.000 0.582 240 M N 1.654 121.255 119.600 0.001 0.000 2.180 240 M HA 0.185 4.664 4.480 -0.001 0.000 0.358 240 M C 0.644 176.948 176.300 0.007 0.000 1.233 240 M CA -0.251 55.051 55.300 0.004 0.000 1.114 240 M CB 0.848 33.450 32.600 0.004 0.000 1.594 240 M HN 0.234 nan 8.290 nan 0.000 0.467 241 S N 3.845 119.549 115.700 0.007 0.000 2.585 241 S HA 0.095 4.565 4.470 -0.001 0.000 0.273 241 S C 0.815 175.422 174.600 0.013 0.000 1.339 241 S CA -0.794 57.412 58.200 0.010 0.000 1.028 241 S CB 0.991 64.196 63.200 0.008 0.000 0.906 241 S HN 0.811 nan 8.310 nan 0.000 0.528 242 L N 2.202 123.435 121.223 0.017 0.000 2.083 242 L HA -0.024 4.316 4.340 -0.001 0.000 0.209 242 L C 2.966 179.844 176.870 0.014 0.000 1.083 242 L CA 2.378 57.229 54.840 0.019 0.000 0.752 242 L CB -1.677 40.397 42.059 0.024 0.000 0.899 242 L HN 1.119 nan 8.230 nan 0.000 0.433 243 T N -1.845 112.716 114.554 0.011 0.000 2.746 243 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 243 T C 1.600 176.304 174.700 0.007 0.000 1.039 243 T CA 1.718 63.823 62.100 0.009 0.000 1.142 243 T CB -0.142 68.731 68.868 0.007 0.000 0.866 243 T HN 0.294 nan 8.240 nan 0.000 0.444 244 D N 0.786 121.190 120.400 0.006 0.000 2.178 244 D HA 0.124 4.763 4.640 -0.001 0.000 0.202 244 D C 2.339 178.642 176.300 0.004 0.000 0.974 244 D CA 1.147 55.150 54.000 0.005 0.000 0.841 244 D CB -0.555 40.247 40.800 0.004 0.000 0.953 244 D HN 0.552 nan 8.370 nan 0.000 0.478 245 A N 0.856 123.679 122.820 0.006 0.000 1.969 245 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 245 A C 2.053 179.640 177.584 0.005 0.000 1.169 245 A CA 1.390 53.430 52.037 0.004 0.000 0.635 245 A CB -0.413 18.591 19.000 0.006 0.000 0.810 245 A HN 0.131 nan 8.150 nan 0.000 0.445 246 K N -0.130 120.274 120.400 0.006 0.000 2.026 246 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 246 K C 2.179 178.781 176.600 0.004 0.000 1.048 246 K CA 2.118 58.408 56.287 0.006 0.000 0.929 246 K CB -0.376 32.128 32.500 0.007 0.000 0.713 246 K HN 0.624 nan 8.250 nan 0.000 0.439 247 T N -0.269 114.287 114.554 0.004 0.000 2.867 247 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 247 T C 1.904 176.605 174.700 0.002 0.000 1.057 247 T CA 0.974 63.076 62.100 0.003 0.000 1.136 247 T CB -0.231 68.639 68.868 0.002 0.000 0.874 247 T HN 0.214 nan 8.240 nan 0.000 0.466 248 L N 0.485 121.709 121.223 0.001 0.000 2.141 248 L HA 0.270 4.609 4.340 -0.001 0.000 0.209 248 L C 2.203 179.073 176.870 -0.000 0.000 1.094 248 L CA 1.345 56.185 54.840 0.000 0.000 0.763 248 L CB -0.470 41.589 42.059 -0.001 0.000 0.908 248 L HN 0.336 nan 8.230 nan 0.000 0.437 249 I N -0.917 119.654 120.570 0.001 0.000 2.333 249 I HA -0.179 3.991 4.170 -0.001 0.000 0.246 249 I C 2.201 178.318 176.117 0.001 0.000 1.106 249 I CA 0.884 62.184 61.300 0.001 0.000 1.411 249 I CB -0.297 37.704 38.000 0.002 0.000 1.082 249 I HN 0.225 nan 8.210 nan 0.000 0.420 250 E N 0.636 120.837 120.200 0.002 0.000 2.265 250 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 250 E C 2.198 178.799 176.600 0.001 0.000 0.996 250 E CA 0.490 56.891 56.400 0.002 0.000 0.832 250 E CB -0.023 29.678 29.700 0.002 0.000 0.756 250 E HN 0.325 nan 8.360 nan 0.000 0.491 251 R N 0.454 120.955 120.500 0.001 0.000 2.094 251 R HA -0.068 4.272 4.340 -0.001 0.000 0.239 251 R C 1.151 177.451 176.300 -0.000 0.000 1.137 251 R CA 0.903 57.003 56.100 0.000 0.000 0.943 251 R CB -0.222 30.078 30.300 -0.000 0.000 0.850 251 R HN -0.083 nan 8.270 nan 0.000 0.433 252 S N 1.375 117.074 115.700 -0.000 0.000 2.464 252 S HA 0.135 4.604 4.470 -0.001 0.000 0.313 252 S C -0.661 173.938 174.600 -0.000 0.000 1.078 252 S CA -0.581 57.618 58.200 -0.001 0.000 1.096 252 S CB 0.360 63.559 63.200 -0.001 0.000 1.032 252 S HN -0.010 nan 8.310 nan 0.000 0.498 253 K N 2.320 122.720 120.400 0.000 0.000 2.368 253 K HA 0.276 4.595 4.320 -0.001 0.000 0.282 253 K C 1.434 178.034 176.600 0.000 0.000 1.035 253 K CA 0.793 57.080 56.287 0.000 0.000 0.973 253 K CB 0.638 33.139 32.500 0.000 0.000 0.957 253 K HN 0.920 nan 8.250 nan 0.000 0.474 254 G N 2.209 111.009 108.800 0.000 0.000 2.284 254 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.261 254 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.261 254 G C 0.226 175.126 174.900 -0.000 0.000 0.997 254 G CA 0.771 45.871 45.100 0.000 0.000 0.621 254 G HN 0.508 nan 8.290 nan 0.000 0.534 255 K N -0.225 120.175 120.400 -0.000 0.000 2.443 255 K HA 0.681 5.000 4.320 -0.001 0.000 0.252 255 K C -1.732 174.868 176.600 -0.001 0.000 0.933 255 K CA -1.030 55.257 56.287 -0.001 0.000 0.792 255 K CB 1.490 33.989 32.500 -0.001 0.000 1.185 255 K HN 0.286 nan 8.250 nan 0.000 0.425 256 L N 4.209 125.431 121.223 -0.002 0.000 2.404 256 L HA 0.449 4.789 4.340 -0.001 0.000 0.272 256 L C -1.342 175.525 176.870 -0.004 0.000 0.980 256 L CA -0.248 54.591 54.840 -0.003 0.000 0.836 256 L CB 1.341 43.399 42.059 -0.002 0.000 1.238 256 L HN 0.510 nan 8.230 nan 0.000 0.408 257 K N 5.813 126.209 120.400 -0.005 0.000 2.138 257 K HA 0.768 5.087 4.320 -0.001 0.000 0.263 257 K C -1.049 175.545 176.600 -0.010 0.000 0.965 257 K CA -0.591 55.691 56.287 -0.007 0.000 0.868 257 K CB 1.891 34.387 32.500 -0.007 0.000 1.083 257 K HN 0.643 nan 8.250 nan 0.000 0.443 258 M N 1.389 120.982 119.600 -0.012 0.000 2.520 258 M HA 0.313 4.793 4.480 -0.001 0.000 0.280 258 M C -1.334 174.953 176.300 -0.021 0.000 1.232 258 M CA -1.082 54.207 55.300 -0.018 0.000 0.892 258 M CB 2.546 35.136 32.600 -0.017 0.000 1.728 258 M HN 0.143 nan 8.290 nan 0.000 0.475 259 V N 2.648 122.544 119.914 -0.029 0.000 2.407 259 V HA 0.669 4.789 4.120 -0.001 0.000 0.291 259 V C -0.427 175.638 176.094 -0.048 0.000 1.018 259 V CA -0.749 61.530 62.300 -0.034 0.000 0.842 259 V CB 1.543 33.345 31.823 -0.034 0.000 0.996 259 V HN 0.687 nan 8.190 nan 0.000 0.426 260 V N 2.419 122.307 119.914 -0.044 0.000 3.019 260 V HA 0.811 4.930 4.120 -0.001 0.000 0.317 260 V C -0.736 175.326 176.094 -0.053 0.000 1.094 260 V CA -0.708 61.560 62.300 -0.055 0.000 1.000 260 V CB 1.983 33.785 31.823 -0.036 0.000 1.060 260 V HN 0.887 nan 8.190 nan 0.000 0.443 261 Q N 1.153 120.915 119.800 -0.063 0.000 2.268 261 Q HA 0.441 4.780 4.340 -0.001 0.000 0.266 261 Q C -1.095 174.888 176.000 -0.028 0.000 1.006 261 Q CA -0.876 54.896 55.803 -0.052 0.000 0.824 261 Q CB 2.098 30.789 28.738 -0.079 0.000 1.306 261 Q HN 0.836 nan 8.270 nan 0.000 0.424 262 R N 2.221 122.717 120.500 -0.007 0.000 2.585 262 R HA 0.009 4.348 4.340 -0.001 0.000 0.275 262 R C -0.253 176.064 176.300 0.028 0.000 1.018 262 R CA 0.431 56.540 56.100 0.015 0.000 1.072 262 R CB 0.098 30.405 30.300 0.012 0.000 0.953 262 R HN 0.667 nan 8.270 nan 0.000 0.419 263 D N 0.000 120.439 120.400 0.066 0.000 0.000 263 D HA 0.000 4.639 4.640 -0.001 0.000 0.000 263 D CA 0.000 54.058 54.000 0.097 0.000 0.000 263 D CB 0.000 40.925 40.800 0.209 0.000 0.000 263 D HN 0.000 nan 8.370 nan 0.000 0.000