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 1qpf_1_D DATA FIRST_RESID 201 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 201 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G C 0.000 174.481 174.900 -0.699 0.000 0.946 201 G CA 0.000 44.346 45.100 -1.256 0.000 0.502 202 V N 1.193 120.874 119.914 -0.389 0.000 2.540 202 V HA 0.674 4.794 4.120 0.000 0.000 0.302 202 V C -1.127 174.920 176.094 -0.079 0.000 1.035 202 V CA -0.623 61.602 62.300 -0.125 0.000 0.873 202 V CB 1.645 33.476 31.823 0.013 0.000 0.992 202 V HN 0.640 nan 8.190 nan 0.000 0.428 203 Q N 5.034 124.805 119.800 -0.047 0.000 2.271 203 Q HA 0.547 4.887 4.340 0.000 0.000 0.258 203 Q C -1.104 174.888 176.000 -0.013 0.000 0.936 203 Q CA -0.558 55.227 55.803 -0.031 0.000 0.909 203 Q CB 2.386 31.109 28.738 -0.025 0.000 1.253 203 Q HN 0.603 nan 8.270 nan 0.000 0.440 204 V N 2.256 122.163 119.914 -0.011 0.000 2.357 204 V HA 0.300 4.420 4.120 0.000 0.000 0.284 204 V C -0.159 175.936 176.094 0.001 0.000 1.018 204 V CA -0.565 61.731 62.300 -0.005 0.000 0.841 204 V CB 1.612 33.433 31.823 -0.003 0.000 0.991 204 V HN 0.717 nan 8.190 nan 0.000 0.437 205 E N 2.893 123.095 120.200 0.004 0.000 2.191 205 E HA 0.396 4.746 4.350 0.000 0.000 0.263 205 E C -0.715 175.890 176.600 0.009 0.000 0.881 205 E CA -0.533 55.871 56.400 0.007 0.000 0.757 205 E CB 1.568 31.272 29.700 0.007 0.000 1.147 205 E HN 0.654 nan 8.360 nan 0.000 0.414 206 T N 5.687 120.248 114.554 0.012 0.000 2.870 206 T HA 0.116 4.466 4.350 0.000 0.000 0.300 206 T C 1.124 175.829 174.700 0.010 0.000 0.989 206 T CA -0.300 61.808 62.100 0.013 0.000 1.139 206 T CB 0.489 69.368 68.868 0.018 0.000 0.920 206 T HN 0.434 nan 8.240 nan 0.000 0.537 207 I N 1.322 121.897 120.570 0.008 0.000 3.039 207 I HA 0.189 4.359 4.170 0.000 0.000 0.270 207 I C 1.180 177.300 176.117 0.005 0.000 1.150 207 I CA 0.574 61.878 61.300 0.007 0.000 1.448 207 I CB -0.164 37.841 38.000 0.008 0.000 1.197 207 I HN 0.495 nan 8.210 nan 0.000 0.450 208 S N 2.173 117.875 115.700 0.005 0.000 2.572 208 S HA 0.535 5.005 4.470 0.000 0.000 0.274 208 S C -2.760 171.840 174.600 -0.000 0.000 1.150 208 S CA -1.055 57.147 58.200 0.002 0.000 0.944 208 S CB 2.097 65.297 63.200 0.001 0.000 1.071 208 S HN -0.138 nan 8.310 nan 0.000 0.479 209 P HA 0.317 nan 4.420 nan 0.000 0.272 209 P C 0.241 177.527 177.300 -0.023 0.000 1.223 209 P CA -0.050 63.045 63.100 -0.007 0.000 0.784 209 P CB 0.649 32.346 31.700 -0.003 0.000 0.923 210 G N 1.055 109.829 108.800 -0.044 0.000 2.940 210 G HA2 0.170 4.130 3.960 0.000 0.000 0.164 210 G HA3 0.170 4.130 3.960 0.000 0.000 0.164 210 G C 0.513 175.362 174.900 -0.084 0.000 1.326 210 G CA -0.123 44.931 45.100 -0.076 0.000 1.020 210 G HN 0.526 nan 8.290 nan 0.000 0.586 211 D N -1.422 118.901 120.400 -0.128 0.000 2.333 211 D HA 0.126 4.766 4.640 0.000 0.000 0.208 211 D C 1.699 177.936 176.300 -0.106 0.000 0.984 211 D CA 1.137 55.074 54.000 -0.105 0.000 0.873 211 D CB -0.344 40.393 40.800 -0.105 0.000 0.935 211 D HN 1.183 nan 8.370 nan 0.000 0.521 212 G N 0.929 109.626 108.800 -0.172 0.000 2.155 212 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 212 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 212 G C 1.187 176.088 174.900 0.002 0.000 0.983 212 G CA 0.631 45.687 45.100 -0.073 0.000 0.676 212 G HN 0.490 nan 8.290 nan 0.000 0.528 213 R N -1.432 118.977 120.500 -0.152 0.000 2.562 213 R HA 0.108 4.448 4.340 0.000 0.000 0.191 213 R C 0.126 176.408 176.300 -0.030 0.000 0.835 213 R CA 0.646 56.764 56.100 0.031 0.000 1.036 213 R CB 0.332 30.648 30.300 0.026 0.000 1.437 213 R HN 0.275 nan 8.270 nan 0.000 0.654 214 T N 2.667 117.075 114.554 -0.242 0.000 2.747 214 T HA 0.389 4.739 4.350 0.000 0.000 0.301 214 T C -0.663 173.823 174.700 -0.357 0.000 0.952 214 T CA 0.148 62.144 62.100 -0.172 0.000 0.983 214 T CB 0.022 68.814 68.868 -0.127 0.000 0.930 214 T HN -0.120 nan 8.240 nan 0.000 0.494 215 F N 3.006 122.949 119.950 -0.013 0.000 2.523 215 F HA 0.499 5.026 4.527 0.000 0.000 0.329 215 F C -2.099 173.689 175.800 -0.020 0.000 1.061 215 F CA -2.925 55.066 58.000 -0.013 0.000 0.967 215 F CB 0.790 39.784 39.000 -0.009 0.000 1.218 215 F HN 0.274 nan 8.300 nan 0.000 0.480 216 P HA 0.135 nan 4.420 nan 0.000 0.271 216 P C -1.084 176.256 177.300 0.067 0.000 1.220 216 P CA -0.240 62.899 63.100 0.064 0.000 0.768 216 P CB 0.633 32.359 31.700 0.045 0.000 0.848 217 K N 2.315 122.732 120.400 0.027 0.000 2.208 217 K HA 0.362 4.682 4.320 0.000 0.000 0.247 217 K C 0.029 176.630 176.600 0.002 0.000 0.953 217 K CA -1.160 55.140 56.287 0.022 0.000 0.837 217 K CB 1.384 33.896 32.500 0.020 0.000 1.131 217 K HN 0.266 nan 8.250 nan 0.000 0.431 218 R N 0.939 121.443 120.500 0.007 0.000 2.502 218 R HA -0.018 4.322 4.340 0.000 0.000 0.292 218 R C 0.509 176.804 176.300 -0.009 0.000 0.998 218 R CA 1.918 58.019 56.100 0.003 0.000 1.056 218 R CB -0.149 30.155 30.300 0.007 0.000 0.939 218 R HN 0.927 nan 8.270 nan 0.000 0.411 219 G N 2.411 111.201 108.800 -0.017 0.000 2.232 219 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 219 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 219 G C 0.007 174.880 174.900 -0.045 0.000 0.996 219 G CA -0.098 44.987 45.100 -0.025 0.000 0.626 219 G HN 0.602 nan 8.290 nan 0.000 0.509 220 Q N 0.758 120.523 119.800 -0.058 0.000 2.312 220 Q HA 0.543 4.883 4.340 0.000 0.000 0.236 220 Q C -0.334 175.582 176.000 -0.141 0.000 0.965 220 Q CA 0.325 56.079 55.803 -0.082 0.000 0.894 220 Q CB 0.860 29.555 28.738 -0.072 0.000 1.225 220 Q HN 0.239 nan 8.270 nan 0.000 0.478 221 T N 1.011 115.473 114.554 -0.154 0.000 2.795 221 T HA 0.308 4.658 4.350 0.000 0.000 0.282 221 T C -0.596 173.942 174.700 -0.271 0.000 0.980 221 T CA -0.517 61.448 62.100 -0.225 0.000 1.012 221 T CB 0.385 69.157 68.868 -0.159 0.000 0.936 221 T HN 0.548 nan 8.240 nan 0.000 0.457 222 C N 3.800 122.819 119.300 -0.469 0.000 2.273 222 C HA 0.548 5.008 4.460 0.000 0.000 0.328 222 C C 0.482 175.350 174.990 -0.203 0.000 1.275 222 C CA -1.004 57.781 59.018 -0.388 0.000 1.704 222 C CB -0.393 26.973 27.740 -0.622 0.000 2.326 222 C HN 0.666 nan 8.230 nan 0.000 0.517 223 V N 5.518 125.388 119.914 -0.074 0.000 2.350 223 V HA 0.591 4.711 4.120 0.000 0.000 0.276 223 V C 0.265 176.409 176.094 0.084 0.000 1.028 223 V CA -0.026 62.273 62.300 -0.000 0.000 0.860 223 V CB 0.932 32.734 31.823 -0.034 0.000 0.990 223 V HN 0.805 nan 8.190 nan 0.000 0.453 224 V N 2.070 122.115 119.914 0.218 0.000 3.141 224 V HA 0.715 4.835 4.120 0.000 0.000 0.312 224 V C -1.049 175.205 176.094 0.267 0.000 1.157 224 V CA -0.729 61.734 62.300 0.273 0.000 1.041 224 V CB 2.580 34.653 31.823 0.417 0.000 1.071 224 V HN 0.746 nan 8.190 nan 0.000 0.441 225 H N 1.411 120.668 119.070 0.311 0.000 2.538 225 H HA 0.756 5.312 4.556 0.000 0.000 0.353 225 H C -1.322 174.212 175.328 0.343 0.000 1.109 225 H CA 0.034 56.240 56.048 0.264 0.000 1.192 225 H CB 1.828 31.667 29.762 0.129 0.000 1.555 225 H HN 0.931 nan 8.280 nan 0.000 0.518 226 Y N -0.735 119.797 120.300 0.387 0.000 2.689 226 Y HA 0.659 5.209 4.550 0.000 0.000 0.333 226 Y C -1.326 174.708 175.900 0.223 0.000 1.190 226 Y CA -0.936 57.360 58.100 0.327 0.000 1.063 226 Y CB 1.361 40.138 38.460 0.529 0.000 1.294 226 Y HN 0.370 nan 8.280 nan 0.000 0.466 227 T N 1.477 116.240 114.554 0.348 0.000 3.335 227 T HA 0.534 4.884 4.350 0.000 0.000 0.321 227 T C -0.495 174.199 174.700 -0.010 0.000 0.960 227 T CA -0.420 61.707 62.100 0.045 0.000 1.034 227 T CB 1.015 69.858 68.868 -0.043 0.000 1.040 227 T HN 1.143 nan 8.240 nan 0.000 0.454 228 G N 3.127 111.714 108.800 -0.354 0.000 2.325 228 G HA2 0.676 4.636 3.960 0.000 0.000 0.298 228 G HA3 0.676 4.636 3.960 0.000 0.000 0.298 228 G C -0.583 173.462 174.900 -1.426 0.000 1.134 228 G CA -0.490 43.834 45.100 -1.293 0.000 0.876 228 G HN 0.584 nan 8.290 nan 0.000 0.452 229 M N 1.372 120.495 119.600 -0.793 0.000 2.619 229 M HA 0.440 4.920 4.480 0.000 0.000 0.297 229 M C -0.306 176.001 176.300 0.011 0.000 1.229 229 M CA -0.647 54.470 55.300 -0.305 0.000 0.860 229 M CB 2.567 35.056 32.600 -0.185 0.000 1.741 229 M HN 0.222 nan 8.290 nan 0.000 0.462 230 L N 0.708 122.002 121.223 0.120 0.000 2.454 230 L HA 0.252 4.592 4.340 0.000 0.000 0.256 230 L C 1.500 178.401 176.870 0.052 0.000 1.136 230 L CA -0.097 54.815 54.840 0.120 0.000 0.804 230 L CB 0.560 42.686 42.059 0.111 0.000 1.181 230 L HN 0.828 nan 8.230 nan 0.000 0.469 231 E N 0.393 120.621 120.200 0.046 0.000 2.219 231 E HA -0.251 4.099 4.350 0.000 0.000 0.198 231 E C 0.243 176.856 176.600 0.022 0.000 0.998 231 E CA 1.833 58.251 56.400 0.030 0.000 0.818 231 E CB 0.119 29.835 29.700 0.028 0.000 0.741 231 E HN 0.748 nan 8.360 nan 0.000 0.477 232 D N -2.301 118.114 120.400 0.025 0.000 2.615 232 D HA 0.248 4.888 4.640 0.000 0.000 0.236 232 D C 0.953 177.261 176.300 0.012 0.000 1.233 232 D CA 0.334 54.345 54.000 0.018 0.000 0.829 232 D CB 0.733 41.545 40.800 0.020 0.000 1.024 232 D HN 0.208 nan 8.370 nan 0.000 0.490 233 G N 0.916 109.719 108.800 0.006 0.000 2.347 233 G HA2 -0.380 3.580 3.960 0.000 0.000 0.247 233 G HA3 -0.380 3.580 3.960 0.000 0.000 0.247 233 G C 0.380 175.275 174.900 -0.009 0.000 1.037 233 G CA -0.084 45.011 45.100 -0.007 0.000 0.622 233 G HN 0.408 nan 8.290 nan 0.000 0.521 234 K N 1.727 122.135 120.400 0.014 0.000 2.367 234 K HA 0.113 4.434 4.320 0.000 0.000 0.275 234 K C 0.656 177.271 176.600 0.025 0.000 1.125 234 K CA 0.359 56.661 56.287 0.026 0.000 1.133 234 K CB 0.375 32.905 32.500 0.050 0.000 0.875 234 K HN 0.444 nan 8.250 nan 0.000 0.467 235 K N 3.529 123.913 120.400 -0.027 0.000 2.379 235 K HA -0.004 4.316 4.320 0.000 0.000 0.284 235 K C 0.394 176.974 176.600 -0.034 0.000 1.044 235 K CA -0.169 56.050 56.287 -0.112 0.000 0.974 235 K CB 0.344 32.774 32.500 -0.117 0.000 0.962 235 K HN 0.500 nan 8.250 nan 0.000 0.474 236 F N 1.055 120.979 119.950 -0.042 0.000 2.694 236 F HA 0.413 4.940 4.527 0.000 0.000 0.292 236 F C -0.212 175.586 175.800 -0.002 0.000 1.121 236 F CA -0.645 57.338 58.000 -0.027 0.000 1.352 236 F CB 0.397 39.373 39.000 -0.040 0.000 1.107 236 F HN 0.448 nan 8.300 nan 0.000 0.597 237 D N -0.537 119.720 120.400 -0.237 0.000 2.648 237 D HA 0.466 5.106 4.640 0.000 0.000 0.244 237 D C -1.666 174.523 176.300 -0.184 0.000 1.244 237 D CA -0.265 53.709 54.000 -0.043 0.000 0.772 237 D CB 2.135 43.099 40.800 0.273 0.000 1.379 237 D HN 0.050 nan 8.370 nan 0.000 0.428 238 S N 0.270 115.858 115.700 -0.187 0.000 2.584 238 S HA 0.401 4.871 4.470 0.000 0.000 0.280 238 S C 0.401 174.787 174.600 -0.357 0.000 1.162 238 S CA 0.140 58.146 58.200 -0.324 0.000 0.951 238 S CB 0.918 64.003 63.200 -0.192 0.000 1.108 238 S HN 0.550 nan 8.310 nan 0.000 0.464 239 S N 4.465 119.818 115.700 -0.578 0.000 2.470 239 S HA 0.051 4.521 4.470 0.000 0.000 0.225 239 S C 1.592 176.204 174.600 0.019 0.000 1.006 239 S CA 0.082 58.142 58.200 -0.233 0.000 0.934 239 S CB -0.261 62.839 63.200 -0.167 0.000 0.778 239 S HN 0.748 nan 8.310 nan 0.000 0.517 240 R N 1.398 121.856 120.500 -0.070 0.000 2.096 240 R HA -0.023 4.317 4.340 0.000 0.000 0.235 240 R C 1.508 177.759 176.300 -0.081 0.000 1.127 240 R CA 1.557 57.563 56.100 -0.156 0.000 0.968 240 R CB -0.390 29.761 30.300 -0.249 0.000 0.861 240 R HN 0.427 nan 8.270 nan 0.000 0.440 241 D N 0.433 120.789 120.400 -0.073 0.000 2.178 241 D HA -0.143 4.497 4.640 0.000 0.000 0.202 241 D C 1.652 177.944 176.300 -0.013 0.000 0.974 241 D CA 1.192 55.165 54.000 -0.046 0.000 0.841 241 D CB -0.039 40.732 40.800 -0.048 0.000 0.953 241 D HN 0.414 nan 8.370 nan 0.000 0.478 242 R N 0.240 120.742 120.500 0.005 0.000 2.317 242 R HA 0.148 4.488 4.340 0.000 0.000 0.208 242 R C 0.653 176.986 176.300 0.055 0.000 0.914 242 R CA 0.005 56.123 56.100 0.030 0.000 1.060 242 R CB -0.375 29.948 30.300 0.038 0.000 1.015 242 R HN -0.091 nan 8.270 nan 0.000 0.498 243 N N 0.674 119.418 118.700 0.073 0.000 2.708 243 N HA -0.143 4.597 4.740 0.000 0.000 0.251 243 N C -1.101 174.490 175.510 0.136 0.000 1.123 243 N CA 0.741 53.854 53.050 0.105 0.000 0.739 243 N CB -0.137 38.386 38.487 0.059 0.000 1.113 243 N HN 0.213 nan 8.380 nan 0.000 0.561 244 K N 0.977 121.466 120.400 0.148 0.000 2.545 244 K HA 0.455 4.775 4.320 0.000 0.000 0.252 244 K C -2.614 174.033 176.600 0.077 0.000 0.948 244 K CA -1.610 54.738 56.287 0.101 0.000 0.827 244 K CB 1.790 34.341 32.500 0.085 0.000 1.128 244 K HN -0.061 nan 8.250 nan 0.000 0.429 245 P HA 0.079 nan 4.420 nan 0.000 0.269 245 P C -0.728 176.640 177.300 0.113 0.000 1.217 245 P CA -0.157 62.840 63.100 -0.171 0.000 0.783 245 P CB 0.331 31.903 31.700 -0.213 0.000 0.898 246 F N 1.997 122.007 119.950 0.099 0.000 2.458 246 F HA 0.501 5.028 4.527 0.000 0.000 0.330 246 F C -0.141 175.791 175.800 0.221 0.000 1.082 246 F CA -0.435 57.696 58.000 0.218 0.000 0.995 246 F CB 1.283 40.526 39.000 0.405 0.000 1.170 246 F HN 0.097 nan 8.300 nan 0.000 0.478 247 K N 5.734 125.704 120.400 -0.717 0.000 2.426 247 K HA 0.633 4.953 4.320 0.000 0.000 0.251 247 K C -1.807 174.463 176.600 -0.550 0.000 0.941 247 K CA -0.765 55.254 56.287 -0.446 0.000 0.808 247 K CB 2.780 35.124 32.500 -0.259 0.000 1.265 247 K HN 0.589 nan 8.250 nan 0.000 0.432 248 F N -1.383 118.348 119.950 -0.365 0.000 2.688 248 F HA 0.475 5.003 4.527 0.000 0.000 0.308 248 F C -1.338 174.422 175.800 -0.067 0.000 1.117 248 F CA -1.262 56.614 58.000 -0.206 0.000 0.976 248 F CB 0.992 39.954 39.000 -0.064 0.000 1.291 248 F HN 0.273 nan 8.300 nan 0.000 0.439 249 M N 3.444 123.023 119.600 -0.035 0.000 2.249 249 M HA 0.410 4.890 4.480 0.000 0.000 0.351 249 M C -0.828 175.474 176.300 0.003 0.000 1.180 249 M CA -0.919 54.321 55.300 -0.101 0.000 1.127 249 M CB 1.607 34.189 32.600 -0.031 0.000 1.546 249 M HN 0.750 nan 8.290 nan 0.000 0.461 250 L N 2.572 123.750 121.223 -0.074 0.000 2.349 250 L HA 0.471 4.811 4.340 0.000 0.000 0.275 250 L C 0.897 177.802 176.870 0.057 0.000 1.115 250 L CA 1.110 55.978 54.840 0.047 0.000 0.820 250 L CB 1.005 43.063 42.059 -0.002 0.000 1.135 250 L HN 0.952 nan 8.230 nan 0.000 0.445 251 G N 2.828 111.680 108.800 0.088 0.000 2.143 251 G HA2 -0.239 3.721 3.960 0.000 0.000 0.249 251 G HA3 -0.239 3.721 3.960 0.000 0.000 0.249 251 G C 0.731 175.657 174.900 0.044 0.000 0.981 251 G CA 0.331 45.463 45.100 0.052 0.000 0.665 251 G HN 0.551 nan 8.290 nan 0.000 0.528 252 K N 0.007 120.445 120.400 0.063 0.000 2.438 252 K HA 0.192 4.512 4.320 0.000 0.000 0.205 252 K C 1.028 177.656 176.600 0.046 0.000 1.033 252 K CA 0.077 56.392 56.287 0.047 0.000 1.089 252 K CB 0.449 32.975 32.500 0.045 0.000 0.857 252 K HN 0.411 nan 8.250 nan 0.000 0.522 253 Q N 0.490 120.320 119.800 0.050 0.000 2.435 253 Q HA -0.216 4.124 4.340 0.000 0.000 0.312 253 Q C 0.218 176.228 176.000 0.016 0.000 1.333 253 Q CA 0.901 56.717 55.803 0.021 0.000 0.883 253 Q CB -1.894 26.843 28.738 -0.003 0.000 1.170 253 Q HN 0.516 nan 8.270 nan 0.000 0.443 254 E N -0.979 119.252 120.200 0.050 0.000 2.166 254 E HA 0.038 4.388 4.350 0.000 0.000 0.192 254 E C 1.129 177.704 176.600 -0.040 0.000 0.967 254 E CA 1.016 57.439 56.400 0.039 0.000 0.840 254 E CB 0.472 30.241 29.700 0.115 0.000 0.795 254 E HN 0.417 nan 8.360 nan 0.000 0.470 255 V N 0.053 119.901 119.914 -0.110 0.000 3.093 255 V HA 0.379 4.499 4.120 0.000 0.000 0.320 255 V C 0.481 176.417 176.094 -0.264 0.000 1.093 255 V CA -1.408 60.706 62.300 -0.310 0.000 1.016 255 V CB 1.136 32.601 31.823 -0.596 0.000 1.096 255 V HN 0.136 nan 8.190 nan 0.000 0.452 256 I N -1.093 119.251 120.570 -0.377 0.000 2.892 256 I HA 0.281 4.451 4.170 0.000 0.000 0.287 256 I C 1.744 177.760 176.117 -0.168 0.000 1.205 256 I CA -0.170 60.937 61.300 -0.322 0.000 1.409 256 I CB 0.187 37.900 38.000 -0.479 0.000 1.367 256 I HN 0.826 nan 8.210 nan 0.000 0.597 257 R N 3.567 123.964 120.500 -0.172 0.000 2.113 257 R HA -0.170 4.170 4.340 0.000 0.000 0.244 257 R C 2.122 178.431 176.300 0.015 0.000 1.142 257 R CA 2.252 58.260 56.100 -0.153 0.000 0.953 257 R CB -0.884 29.169 30.300 -0.411 0.000 0.860 257 R HN 1.045 nan 8.270 nan 0.000 0.438 258 G N -0.442 108.436 108.800 0.129 0.000 2.469 258 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 258 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 258 G C 0.804 175.782 174.900 0.130 0.000 1.136 258 G CA 0.897 46.136 45.100 0.232 0.000 0.759 258 G HN 0.430 nan 8.290 nan 0.000 0.562 259 W N 0.777 121.968 121.300 -0.182 0.000 2.407 259 W HA 0.158 4.818 4.660 0.000 0.000 0.305 259 W C 2.655 179.120 176.519 -0.090 0.000 1.196 259 W CA 0.863 58.061 57.345 -0.245 0.000 1.311 259 W CB -0.093 29.065 29.460 -0.503 0.000 1.135 259 W HN 0.129 nan 8.180 nan 0.000 0.514 260 E N 0.379 120.672 120.200 0.155 0.000 2.070 260 E HA -0.226 4.124 4.350 0.000 0.000 0.197 260 E C 1.736 178.417 176.600 0.135 0.000 1.004 260 E CA 1.898 58.399 56.400 0.168 0.000 0.805 260 E CB -0.357 29.397 29.700 0.091 0.000 0.744 260 E HN 0.518 nan 8.360 nan 0.000 0.451 261 E N -0.602 119.659 120.200 0.101 0.000 2.190 261 E HA -0.001 4.349 4.350 0.000 0.000 0.191 261 E C 2.138 178.776 176.600 0.065 0.000 0.978 261 E CA 0.574 57.028 56.400 0.091 0.000 0.839 261 E CB -0.057 29.718 29.700 0.125 0.000 0.787 261 E HN 0.226 nan 8.360 nan 0.000 0.473 262 G N 1.362 110.183 108.800 0.035 0.000 2.404 262 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 262 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 262 G C 1.671 176.543 174.900 -0.046 0.000 1.174 262 G CA 0.497 45.578 45.100 -0.031 0.000 0.780 262 G HN 0.208 nan 8.290 nan 0.000 0.537 263 V N 1.141 121.028 119.914 -0.045 0.000 2.871 263 V HA 0.243 4.363 4.120 0.000 0.000 0.256 263 V C 2.916 179.063 176.094 0.089 0.000 1.082 263 V CA 1.740 64.042 62.300 0.004 0.000 1.105 263 V CB -0.233 31.645 31.823 0.090 0.000 0.713 263 V HN 0.391 nan 8.190 nan 0.000 0.473 264 A N -1.107 121.774 122.820 0.103 0.000 2.172 264 A HA -0.147 4.173 4.320 0.000 0.000 0.216 264 A C 1.967 179.628 177.584 0.128 0.000 1.154 264 A CA 1.382 53.486 52.037 0.112 0.000 0.701 264 A CB -0.260 18.791 19.000 0.086 0.000 0.789 264 A HN 0.688 nan 8.150 nan 0.000 0.465 265 Q N -1.122 118.748 119.800 0.116 0.000 2.384 265 Q HA 0.273 4.613 4.340 0.000 0.000 0.207 265 Q C 0.185 176.368 176.000 0.305 0.000 0.904 265 Q CA -0.080 55.800 55.803 0.128 0.000 0.933 265 Q CB 0.212 28.983 28.738 0.056 0.000 1.077 265 Q HN 0.648 nan 8.270 nan 0.000 0.522 266 M N 0.679 120.420 119.600 0.236 0.000 2.288 266 M HA 0.182 4.662 4.480 0.000 0.000 0.334 266 M C 0.081 176.401 176.300 0.033 0.000 1.150 266 M CA -0.337 55.054 55.300 0.151 0.000 1.118 266 M CB 1.442 34.065 32.600 0.038 0.000 1.501 266 M HN -0.065 nan 8.290 nan 0.000 0.462 267 S N 0.389 115.936 115.700 -0.254 0.000 2.664 267 S HA 0.618 5.088 4.470 0.000 0.000 0.304 267 S C -0.326 174.101 174.600 -0.289 0.000 1.099 267 S CA -1.158 56.668 58.200 -0.624 0.000 1.003 267 S CB 1.219 63.825 63.200 -0.991 0.000 1.092 267 S HN 0.460 nan 8.310 nan 0.000 0.525 268 V N 2.104 121.862 119.914 -0.260 0.000 2.644 268 V HA 0.373 4.493 4.120 0.000 0.000 0.305 268 V C 1.745 177.777 176.094 -0.105 0.000 1.053 268 V CA 1.585 63.801 62.300 -0.140 0.000 1.186 268 V CB -0.504 31.248 31.823 -0.117 0.000 0.895 268 V HN 1.578 nan 8.190 nan 0.000 0.490 269 G N 3.027 111.793 108.800 -0.057 0.000 2.241 269 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 269 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 269 G C 0.367 175.252 174.900 -0.025 0.000 0.998 269 G CA 0.404 45.484 45.100 -0.032 0.000 0.621 269 G HN 0.839 nan 8.290 nan 0.000 0.519 270 Q N 0.663 120.437 119.800 -0.042 0.000 2.332 270 Q HA 0.475 4.815 4.340 0.000 0.000 0.263 270 Q C 0.302 176.299 176.000 -0.004 0.000 0.979 270 Q CA -0.346 55.441 55.803 -0.026 0.000 0.885 270 Q CB 0.373 29.088 28.738 -0.038 0.000 1.218 270 Q HN 0.462 nan 8.270 nan 0.000 0.405 271 R N 2.182 122.684 120.500 0.004 0.000 2.343 271 R HA 0.678 5.018 4.340 0.000 0.000 0.320 271 R C -1.729 174.576 176.300 0.009 0.000 0.956 271 R CA -0.156 55.953 56.100 0.015 0.000 0.836 271 R CB 1.348 31.659 30.300 0.017 0.000 1.151 271 R HN 0.684 nan 8.270 nan 0.000 0.450 272 A N 3.789 126.612 122.820 0.006 0.000 2.515 272 A HA 0.442 4.762 4.320 0.000 0.000 0.296 272 A C -1.500 176.088 177.584 0.007 0.000 1.094 272 A CA -0.850 51.188 52.037 0.002 0.000 0.718 272 A CB 1.714 20.708 19.000 -0.009 0.000 1.307 272 A HN 0.670 nan 8.150 nan 0.000 0.408 273 K N 1.786 122.193 120.400 0.012 0.000 2.293 273 K HA 0.620 4.940 4.320 0.000 0.000 0.267 273 K C -1.487 175.130 176.600 0.027 0.000 1.010 273 K CA -0.322 55.982 56.287 0.030 0.000 0.875 273 K CB 0.450 32.965 32.500 0.025 0.000 1.106 273 K HN 0.632 nan 8.250 nan 0.000 0.450 274 L N 4.115 125.369 121.223 0.052 0.000 2.272 274 L HA 0.330 4.670 4.340 0.000 0.000 0.289 274 L C -0.275 176.667 176.870 0.120 0.000 1.032 274 L CA -0.779 54.090 54.840 0.048 0.000 0.810 274 L CB 1.656 43.700 42.059 -0.025 0.000 1.205 274 L HN 0.607 nan 8.230 nan 0.000 0.422 275 T N 4.849 119.447 114.554 0.072 0.000 2.743 275 T HA 0.581 4.931 4.350 0.000 0.000 0.292 275 T C -0.005 174.736 174.700 0.068 0.000 0.972 275 T CA -0.159 61.985 62.100 0.074 0.000 0.967 275 T CB 0.727 69.612 68.868 0.029 0.000 0.926 275 T HN 0.290 nan 8.240 nan 0.000 0.459 276 I N 3.127 123.772 120.570 0.125 0.000 2.406 276 I HA 0.326 4.496 4.170 0.000 0.000 0.290 276 I C 0.738 176.896 176.117 0.068 0.000 0.999 276 I CA -0.853 60.514 61.300 0.112 0.000 1.124 276 I CB 1.834 39.973 38.000 0.231 0.000 1.289 276 I HN 0.591 nan 8.210 nan 0.000 0.441 277 S N 5.099 120.796 115.700 -0.005 0.000 2.592 277 S HA 0.317 4.787 4.470 0.000 0.000 0.271 277 S C -1.965 172.644 174.600 0.015 0.000 1.326 277 S CA -1.103 57.077 58.200 -0.033 0.000 1.024 277 S CB 1.016 64.164 63.200 -0.087 0.000 0.921 277 S HN 0.379 nan 8.310 nan 0.000 0.527 278 P HA -0.237 nan 4.420 nan 0.000 0.217 278 P C 1.204 178.535 177.300 0.051 0.000 1.158 278 P CA 1.791 64.880 63.100 -0.019 0.000 0.887 278 P CB -0.147 31.471 31.700 -0.136 0.000 0.792 279 D N -2.258 118.196 120.400 0.090 0.000 2.309 279 D HA -0.195 4.445 4.640 0.000 0.000 0.212 279 D C 0.989 177.401 176.300 0.188 0.000 0.968 279 D CA 1.197 55.281 54.000 0.139 0.000 0.882 279 D CB -0.891 40.012 40.800 0.172 0.000 0.918 279 D HN 0.248 nan 8.370 nan 0.000 0.503 280 Y N 0.267 120.540 120.300 -0.045 0.000 2.524 280 Y HA 0.521 5.071 4.550 0.000 0.000 0.266 280 Y C 1.412 177.244 175.900 -0.113 0.000 1.180 280 Y CA -0.406 57.660 58.100 -0.057 0.000 1.244 280 Y CB 0.631 39.076 38.460 -0.024 0.000 1.125 280 Y HN 0.184 nan 8.280 nan 0.000 0.524 281 A N -1.640 121.155 122.820 -0.042 0.000 2.597 281 A HA 0.312 4.632 4.320 0.000 0.000 0.191 281 A C -0.049 177.243 177.584 -0.488 0.000 1.336 281 A CA -0.114 51.744 52.037 -0.298 0.000 1.516 281 A CB -0.191 18.753 19.000 -0.093 0.000 1.849 281 A HN 0.061 nan 8.150 nan 0.000 0.640 282 Y N 1.269 121.580 120.300 0.018 0.000 2.458 282 Y HA 0.413 4.963 4.550 0.000 0.000 0.256 282 Y C 1.790 177.708 175.900 0.030 0.000 1.159 282 Y CA 0.186 58.294 58.100 0.013 0.000 1.261 282 Y CB -0.258 38.204 38.460 0.003 0.000 1.119 282 Y HN 0.975 nan 8.280 nan 0.000 0.524 283 G N 1.368 110.234 108.800 0.109 0.000 2.581 283 G HA2 -0.369 3.591 3.960 0.000 0.000 0.291 283 G HA3 -0.369 3.591 3.960 0.000 0.000 0.291 283 G C 1.390 176.367 174.900 0.128 0.000 1.277 283 G CA 0.577 45.739 45.100 0.103 0.000 0.959 283 G HN 0.545 nan 8.290 nan 0.000 0.554 284 A N -1.575 121.314 122.820 0.115 0.000 1.968 284 A HA 0.233 4.553 4.320 0.000 0.000 0.217 284 A C 2.651 180.284 177.584 0.081 0.000 1.169 284 A CA 3.182 55.283 52.037 0.107 0.000 0.638 284 A CB -0.830 18.218 19.000 0.081 0.000 0.812 284 A HN 2.076 nan 8.150 nan 0.000 0.446 285 T N -3.632 110.967 114.554 0.077 0.000 2.978 285 T HA 0.398 4.748 4.350 0.000 0.000 0.262 285 T C 1.438 176.172 174.700 0.055 0.000 1.063 285 T CA 1.218 63.351 62.100 0.054 0.000 1.140 285 T CB -0.664 68.232 68.868 0.048 0.000 0.886 285 T HN 1.818 nan 8.240 nan 0.000 0.470 286 G N 1.192 110.056 108.800 0.107 0.000 2.598 286 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 286 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 286 G C -0.581 174.361 174.900 0.070 0.000 1.302 286 G CA 0.071 45.230 45.100 0.099 0.000 0.903 286 G HN 0.984 nan 8.290 nan 0.000 0.575 287 H N 0.966 119.905 119.070 -0.218 0.000 2.727 287 H HA 0.574 5.131 4.556 0.000 0.000 0.330 287 H C -2.308 172.894 175.328 -0.210 0.000 0.986 287 H CA -1.306 54.573 56.048 -0.282 0.000 1.251 287 H CB 1.613 31.001 29.762 -0.624 0.000 1.493 287 H HN 0.409 nan 8.280 nan 0.000 0.515 288 P HA -0.072 nan 4.420 nan 0.000 0.255 288 P C 0.716 177.907 177.300 -0.181 0.000 1.141 288 P CA 2.069 65.011 63.100 -0.263 0.000 0.767 288 P CB 0.136 31.651 31.700 -0.309 0.000 0.726 289 G N 2.658 111.388 108.800 -0.117 0.000 2.168 289 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 289 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 289 G C 0.469 175.325 174.900 -0.073 0.000 0.997 289 G CA 0.402 45.455 45.100 -0.080 0.000 0.708 289 G HN 0.612 nan 8.290 nan 0.000 0.520 290 I N -2.365 118.141 120.570 -0.107 0.000 4.505 290 I HA 0.326 4.496 4.170 0.000 0.000 0.294 290 I C -0.482 175.492 176.117 -0.239 0.000 1.144 290 I CA -0.184 61.034 61.300 -0.136 0.000 1.325 290 I CB 0.565 38.491 38.000 -0.124 0.000 1.663 290 I HN -0.039 nan 8.210 nan 0.000 0.454 291 I N 3.807 124.210 120.570 -0.279 0.000 2.362 291 I HA 0.405 4.575 4.170 0.000 0.000 0.289 291 I C -2.339 173.689 176.117 -0.148 0.000 0.994 291 I CA -2.108 59.005 61.300 -0.312 0.000 1.158 291 I CB 0.677 38.392 38.000 -0.476 0.000 1.315 291 I HN -0.055 nan 8.210 nan 0.000 0.451 292 P HA 0.280 nan 4.420 nan 0.000 0.274 292 P C -2.554 174.754 177.300 0.014 0.000 1.256 292 P CA -1.129 61.954 63.100 -0.028 0.000 0.795 292 P CB -0.110 31.584 31.700 -0.009 0.000 1.038 293 P HA 0.102 nan 4.420 nan 0.000 0.275 293 P C -0.456 176.940 177.300 0.159 0.000 1.228 293 P CA 0.399 63.551 63.100 0.087 0.000 0.786 293 P CB 0.020 31.760 31.700 0.067 0.000 0.927 294 H N 0.406 119.503 119.070 0.045 0.000 2.791 294 H HA -0.208 4.348 4.556 0.000 0.000 0.302 294 H C -0.610 174.748 175.328 0.050 0.000 1.198 294 H CA 0.445 56.521 56.048 0.047 0.000 1.145 294 H CB -1.518 28.264 29.762 0.033 0.000 1.385 294 H HN 0.460 nan 8.280 nan 0.000 0.409 295 A N 0.911 123.741 122.820 0.017 0.000 2.328 295 A HA 0.547 4.867 4.320 0.000 0.000 0.284 295 A C 0.541 178.116 177.584 -0.015 0.000 1.160 295 A CA 0.301 52.341 52.037 0.006 0.000 0.818 295 A CB 0.515 19.530 19.000 0.025 0.000 1.087 295 A HN 0.449 nan 8.150 nan 0.000 0.504 296 T N 3.619 118.164 114.554 -0.016 0.000 2.767 296 T HA 0.523 4.873 4.350 0.000 0.000 0.288 296 T C -0.136 174.606 174.700 0.070 0.000 0.963 296 T CA 0.040 62.143 62.100 0.005 0.000 1.019 296 T CB 0.226 69.084 68.868 -0.016 0.000 0.923 296 T HN 0.443 nan 8.240 nan 0.000 0.468 297 L N 2.960 124.262 121.223 0.132 0.000 2.334 297 L HA 0.763 5.103 4.340 0.000 0.000 0.276 297 L C -0.630 176.332 176.870 0.152 0.000 1.014 297 L CA -1.217 53.727 54.840 0.173 0.000 0.815 297 L CB 1.792 44.061 42.059 0.350 0.000 1.268 297 L HN 0.297 nan 8.230 nan 0.000 0.428 298 V N 2.508 122.431 119.914 0.016 0.000 2.443 298 V HA 0.437 4.557 4.120 0.000 0.000 0.293 298 V C -0.788 175.255 176.094 -0.086 0.000 1.021 298 V CA -0.369 61.953 62.300 0.036 0.000 0.848 298 V CB 1.473 33.301 31.823 0.009 0.000 0.998 298 V HN 0.390 nan 8.190 nan 0.000 0.424 299 F N 2.253 122.259 119.950 0.094 0.000 2.469 299 F HA 0.452 4.979 4.527 0.000 0.000 0.332 299 F C 0.448 176.272 175.800 0.039 0.000 1.103 299 F CA -0.594 57.469 58.000 0.104 0.000 0.979 299 F CB 1.654 40.758 39.000 0.175 0.000 1.137 299 F HN 0.408 nan 8.300 nan 0.000 0.463 300 D N 3.779 124.317 120.400 0.229 0.000 2.428 300 D HA 0.337 4.977 4.640 0.000 0.000 0.221 300 D C -1.085 175.326 176.300 0.184 0.000 1.123 300 D CA 0.096 54.178 54.000 0.135 0.000 0.869 300 D CB 1.014 41.858 40.800 0.074 0.000 1.032 300 D HN 0.182 nan 8.370 nan 0.000 0.506 301 V N 3.524 123.499 119.914 0.102 0.000 2.581 301 V HA 0.413 4.533 4.120 0.000 0.000 0.303 301 V C 0.091 176.221 176.094 0.059 0.000 1.041 301 V CA -0.814 61.528 62.300 0.069 0.000 0.907 301 V CB 2.034 33.739 31.823 -0.196 0.000 0.994 301 V HN 0.464 nan 8.190 nan 0.000 0.442 302 E N 2.936 123.207 120.200 0.117 0.000 2.244 302 E HA 0.397 4.747 4.350 0.000 0.000 0.260 302 E C -1.646 175.016 176.600 0.103 0.000 0.884 302 E CA -0.899 55.559 56.400 0.097 0.000 0.777 302 E CB 1.917 31.690 29.700 0.122 0.000 1.197 302 E HN 0.565 nan 8.360 nan 0.000 0.416 303 L N 6.471 127.724 121.223 0.050 0.000 2.385 303 L HA 0.184 4.524 4.340 0.000 0.000 0.281 303 L C 0.147 177.035 176.870 0.030 0.000 1.106 303 L CA 0.505 55.368 54.840 0.039 0.000 0.856 303 L CB 0.340 42.397 42.059 -0.004 0.000 1.186 303 L HN 0.814 nan 8.230 nan 0.000 0.453 304 L N 3.559 124.809 121.223 0.045 0.000 2.084 304 L HA 0.197 4.537 4.340 0.000 0.000 0.202 304 L C 0.930 177.799 176.870 -0.001 0.000 1.074 304 L CA 0.617 55.477 54.840 0.033 0.000 0.757 304 L CB -0.228 41.857 42.059 0.044 0.000 0.918 304 L HN 0.596 nan 8.230 nan 0.000 0.444 305 K N -0.509 119.882 120.400 -0.015 0.000 2.579 305 K HA 0.540 4.860 4.320 0.000 0.000 0.284 305 K C -1.905 174.662 176.600 -0.054 0.000 0.990 305 K CA -0.640 55.627 56.287 -0.034 0.000 0.880 305 K CB 2.073 34.555 32.500 -0.028 0.000 1.488 305 K HN -0.112 nan 8.250 nan 0.000 0.425 306 L N 2.578 123.766 121.223 -0.058 0.000 2.365 306 L HA 0.561 4.901 4.340 0.000 0.000 0.273 306 L C -0.576 176.257 176.870 -0.062 0.000 1.000 306 L CA -0.452 54.345 54.840 -0.071 0.000 0.819 306 L CB 1.975 43.996 42.059 -0.063 0.000 1.284 306 L HN 0.838 nan 8.230 nan 0.000 0.418 307 E N 0.000 120.157 120.200 -0.072 0.000 2.725 307 E HA 0.000 4.350 4.350 0.000 0.000 0.291 307 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 307 E CB 0.000 29.667 29.700 -0.054 0.000 0.812 307 E HN 0.000 nan 8.360 nan 0.000 0.440