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 1q4q_1_G DATA FIRST_RESID 216 DATA SEQUENCE YFPQYPEYAI ETARLRTFEA WPRNLKQKPH QLAEAGFFYT GVGDRVRCFS DATA SEQUENCE CGGGLMDWND NDEPWEQHAL WLSQCRFVKL MKGQLYIDTV AAKPVLAEEK DATA SEQUENCE E 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 216 Y HA 0.000 nan 4.550 nan 0.000 0.201 216 Y C 0.000 175.668 175.900 -0.387 0.000 1.272 216 Y CA 0.000 58.013 58.100 -0.145 0.000 1.940 216 Y CB 0.000 38.398 38.460 -0.104 0.000 1.050 217 F N 6.998 126.769 119.950 -0.298 0.000 2.477 217 F HA 0.698 5.225 4.527 0.000 0.000 0.335 217 F C -2.092 173.499 175.800 -0.348 0.000 1.130 217 F CA -2.070 55.725 58.000 -0.341 0.000 0.948 217 F CB 1.746 40.659 39.000 -0.144 0.000 1.154 217 F HN 0.298 nan 8.300 nan 0.000 0.439 218 P HA 0.059 nan 4.420 nan 0.000 0.268 218 P C 0.354 177.655 177.300 0.002 0.000 1.205 218 P CA -0.212 62.831 63.100 -0.096 0.000 0.771 218 P CB 0.917 32.675 31.700 0.097 0.000 0.858 219 Q N 1.815 121.619 119.800 0.007 0.000 2.226 219 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 219 Q C -0.374 175.415 176.000 -0.351 0.000 0.975 219 Q CA 1.707 57.441 55.803 -0.116 0.000 0.866 219 Q CB -0.208 28.519 28.738 -0.019 0.000 0.915 219 Q HN 0.526 nan 8.270 nan 0.000 0.440 220 Y N -1.087 119.299 120.300 0.144 0.000 2.748 220 Y HA 0.320 4.870 4.550 0.000 0.000 0.359 220 Y C -2.003 173.945 175.900 0.081 0.000 1.030 220 Y CA -2.536 55.629 58.100 0.107 0.000 1.169 220 Y CB 1.371 39.941 38.460 0.184 0.000 1.127 220 Y HN 0.125 nan 8.280 nan 0.000 0.644 221 P HA -0.312 nan 4.420 nan 0.000 0.217 221 P C 1.481 178.759 177.300 -0.037 0.000 1.158 221 P CA 2.326 65.456 63.100 0.051 0.000 0.887 221 P CB 0.300 32.000 31.700 -0.000 0.000 0.792 222 E N -0.993 119.105 120.200 -0.171 0.000 2.187 222 E HA -0.236 4.114 4.350 0.000 0.000 0.199 222 E C 0.786 177.112 176.600 -0.457 0.000 1.004 222 E CA 1.435 57.605 56.400 -0.385 0.000 0.813 222 E CB -1.164 28.150 29.700 -0.643 0.000 0.736 222 E HN 0.424 nan 8.360 nan 0.000 0.468 223 Y N 0.041 120.255 120.300 -0.143 0.000 2.683 223 Y HA 0.456 5.006 4.550 0.000 0.000 0.297 223 Y C 2.002 177.615 175.900 -0.479 0.000 1.147 223 Y CA -0.322 57.614 58.100 -0.272 0.000 1.274 223 Y CB 0.650 38.849 38.460 -0.435 0.000 1.143 223 Y HN 0.154 nan 8.280 nan 0.000 0.527 224 A N 0.243 122.860 122.820 -0.337 0.000 1.968 224 A HA -0.037 4.283 4.320 0.000 0.000 0.217 224 A C 0.904 178.124 177.584 -0.606 0.000 1.169 224 A CA 0.787 52.402 52.037 -0.704 0.000 0.638 224 A CB -0.173 18.724 19.000 -0.172 0.000 0.812 224 A HN 0.220 nan 8.150 nan 0.000 0.446 225 I N 0.657 121.047 120.570 -0.300 0.000 2.441 225 I HA 0.074 4.244 4.170 0.000 0.000 0.287 225 I C 1.343 177.362 176.117 -0.164 0.000 1.049 225 I CA -0.024 61.170 61.300 -0.176 0.000 1.381 225 I CB 0.768 38.718 38.000 -0.083 0.000 1.409 225 I HN 0.522 nan 8.210 nan 0.000 0.523 226 E N 3.449 123.579 120.200 -0.117 0.000 2.160 226 E HA -0.189 4.161 4.350 0.000 0.000 0.195 226 E C 1.232 177.830 176.600 -0.003 0.000 0.991 226 E CA 1.555 57.914 56.400 -0.068 0.000 0.810 226 E CB 0.431 30.119 29.700 -0.019 0.000 0.742 226 E HN 0.724 nan 8.360 nan 0.000 0.466 227 T N 0.213 114.774 114.554 0.012 0.000 2.821 227 T HA -0.095 4.255 4.350 0.000 0.000 0.267 227 T C 1.787 176.516 174.700 0.048 0.000 1.046 227 T CA 1.080 63.205 62.100 0.040 0.000 1.139 227 T CB -0.178 68.707 68.868 0.029 0.000 0.871 227 T HN 0.328 nan 8.240 nan 0.000 0.454 228 A N 1.699 124.540 122.820 0.034 0.000 1.969 228 A HA -0.059 4.261 4.320 0.000 0.000 0.218 228 A C 2.385 180.030 177.584 0.102 0.000 1.169 228 A CA 1.047 53.134 52.037 0.084 0.000 0.635 228 A CB -0.353 18.701 19.000 0.089 0.000 0.810 228 A HN 0.390 nan 8.150 nan 0.000 0.445 229 R N -0.592 119.941 120.500 0.055 0.000 2.073 229 R HA 0.057 4.397 4.340 0.000 0.000 0.229 229 R C 1.970 178.396 176.300 0.211 0.000 1.120 229 R CA 1.176 57.309 56.100 0.056 0.000 0.967 229 R CB -0.505 29.845 30.300 0.083 0.000 0.862 229 R HN 0.481 nan 8.270 nan 0.000 0.436 230 L N 1.110 122.452 121.223 0.198 0.000 2.079 230 L HA -0.201 4.139 4.340 0.000 0.000 0.210 230 L C 2.686 179.715 176.870 0.264 0.000 1.081 230 L CA 1.550 56.543 54.840 0.256 0.000 0.752 230 L CB -0.518 41.631 42.059 0.150 0.000 0.896 230 L HN 0.243 nan 8.230 nan 0.000 0.433 231 R N 0.089 120.679 120.500 0.149 0.000 2.148 231 R HA -0.123 4.217 4.340 0.000 0.000 0.227 231 R C 2.074 178.422 176.300 0.081 0.000 1.103 231 R CA 1.620 57.786 56.100 0.110 0.000 0.983 231 R CB -1.317 29.031 30.300 0.079 0.000 0.874 231 R HN 0.396 nan 8.270 nan 0.000 0.451 232 T N -1.710 112.836 114.554 -0.013 0.000 2.977 232 T HA -0.063 4.287 4.350 0.000 0.000 0.271 232 T C 1.151 175.756 174.700 -0.159 0.000 1.105 232 T CA 0.648 62.654 62.100 -0.157 0.000 1.116 232 T CB -0.335 68.304 68.868 -0.382 0.000 0.878 232 T HN 0.285 nan 8.240 nan 0.000 0.509 233 F N 1.446 121.448 119.950 0.087 0.000 2.773 233 F HA 0.353 4.880 4.527 0.000 0.000 0.304 233 F C 2.087 177.964 175.800 0.128 0.000 1.129 233 F CA -0.545 57.489 58.000 0.056 0.000 1.378 233 F CB -0.419 38.475 39.000 -0.176 0.000 1.095 233 F HN 0.251 nan 8.300 nan 0.000 0.565 234 E N 1.323 121.660 120.200 0.229 0.000 2.108 234 E HA -0.299 4.051 4.350 0.000 0.000 0.203 234 E C 2.058 178.772 176.600 0.190 0.000 1.022 234 E CA 1.647 58.154 56.400 0.177 0.000 0.823 234 E CB -0.047 29.729 29.700 0.127 0.000 0.744 234 E HN 0.357 nan 8.360 nan 0.000 0.456 235 A N 0.336 123.306 122.820 0.250 0.000 2.345 235 A HA 0.011 4.331 4.320 0.000 0.000 0.225 235 A C 0.224 177.926 177.584 0.198 0.000 1.243 235 A CA -0.593 51.582 52.037 0.230 0.000 0.875 235 A CB -0.455 18.695 19.000 0.249 0.000 0.929 235 A HN 0.544 nan 8.150 nan 0.000 0.502 236 W N 2.245 123.468 121.300 -0.127 0.000 2.435 236 W HA 0.067 4.727 4.660 0.000 0.000 0.337 236 W C -2.655 173.748 176.519 -0.194 0.000 1.300 236 W CA -1.329 55.769 57.345 -0.411 0.000 1.298 236 W CB 0.418 29.736 29.460 -0.237 0.000 1.217 236 W HN 0.117 nan 8.180 nan 0.000 0.565 237 P HA -0.099 nan 4.420 nan 0.000 0.261 237 P C 0.650 177.645 177.300 -0.508 0.000 1.203 237 P CA 0.591 63.345 63.100 -0.576 0.000 0.767 237 P CB 0.354 31.670 31.700 -0.640 0.000 0.785 238 R N 3.969 124.331 120.500 -0.229 0.000 2.103 238 R HA -0.237 4.103 4.340 0.000 0.000 0.242 238 R C 1.459 177.683 176.300 -0.126 0.000 1.142 238 R CA 1.859 57.886 56.100 -0.121 0.000 0.960 238 R CB -0.944 29.319 30.300 -0.062 0.000 0.858 238 R HN 0.383 nan 8.270 nan 0.000 0.439 239 N N 0.020 118.628 118.700 -0.153 0.000 2.571 239 N HA -0.034 4.706 4.740 0.000 0.000 0.189 239 N C -0.638 174.796 175.510 -0.127 0.000 1.154 239 N CA -0.232 52.748 53.050 -0.117 0.000 0.907 239 N CB 0.171 38.596 38.487 -0.103 0.000 0.977 239 N HN 0.071 nan 8.380 nan 0.000 0.449 240 L N 1.504 122.610 121.223 -0.194 0.000 2.350 240 L HA 0.150 4.490 4.340 0.000 0.000 0.275 240 L C 1.391 178.250 176.870 -0.019 0.000 1.099 240 L CA 0.101 54.854 54.840 -0.144 0.000 0.808 240 L CB 1.458 43.332 42.059 -0.307 0.000 1.149 240 L HN -0.103 nan 8.230 nan 0.000 0.442 241 K N 1.308 121.719 120.400 0.018 0.000 2.097 241 K HA -0.101 4.219 4.320 0.000 0.000 0.206 241 K C 0.356 176.983 176.600 0.044 0.000 1.049 241 K CA 0.788 57.098 56.287 0.039 0.000 0.933 241 K CB -0.105 32.430 32.500 0.058 0.000 0.717 241 K HN 0.527 nan 8.250 nan 0.000 0.442 242 Q N 1.488 121.317 119.800 0.048 0.000 2.337 242 Q HA 0.060 4.401 4.340 0.000 0.000 0.270 242 Q C -0.222 175.782 176.000 0.007 0.000 1.002 242 Q CA 0.530 56.304 55.803 -0.049 0.000 0.888 242 Q CB 0.606 29.185 28.738 -0.265 0.000 1.222 242 Q HN -0.163 nan 8.270 nan 0.000 0.400 243 K N 3.417 123.725 120.400 -0.153 0.000 2.221 243 K HA 0.356 4.676 4.320 0.000 0.000 0.243 243 K C -1.925 174.341 176.600 -0.557 0.000 0.968 243 K CA -2.470 53.700 56.287 -0.196 0.000 0.846 243 K CB 0.692 33.134 32.500 -0.096 0.000 1.141 243 K HN 0.180 nan 8.250 nan 0.000 0.434 244 P HA -0.229 nan 4.420 nan 0.000 0.216 244 P C 1.119 177.928 177.300 -0.819 0.000 1.167 244 P CA 1.717 64.146 63.100 -1.119 0.000 0.914 244 P CB 0.082 31.474 31.700 -0.513 0.000 0.793 245 H N -0.740 118.057 119.070 -0.456 0.000 2.421 245 H HA -0.106 4.450 4.556 0.000 0.000 0.298 245 H C 1.967 177.120 175.328 -0.292 0.000 1.087 245 H CA 1.709 57.577 56.048 -0.300 0.000 1.330 245 H CB -0.377 29.286 29.762 -0.166 0.000 1.388 245 H HN 0.202 nan 8.280 nan 0.000 0.526 246 Q N -0.348 119.259 119.800 -0.322 0.000 2.016 246 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 246 Q C 2.490 178.247 176.000 -0.404 0.000 0.978 246 Q CA 1.458 57.079 55.803 -0.302 0.000 0.833 246 Q CB -0.089 28.534 28.738 -0.192 0.000 0.895 246 Q HN 0.407 nan 8.270 nan 0.000 0.427 247 L N 0.535 121.447 121.223 -0.519 0.000 2.042 247 L HA -0.228 4.112 4.340 0.000 0.000 0.210 247 L C 2.535 179.233 176.870 -0.286 0.000 1.076 247 L CA 1.128 55.711 54.840 -0.429 0.000 0.749 247 L CB -0.587 40.968 42.059 -0.840 0.000 0.893 247 L HN 0.268 nan 8.230 nan 0.000 0.432 248 A N -0.401 122.152 122.820 -0.445 0.000 1.930 248 A HA -0.218 4.102 4.320 0.000 0.000 0.217 248 A C 2.150 179.582 177.584 -0.253 0.000 1.175 248 A CA 1.598 53.502 52.037 -0.221 0.000 0.627 248 A CB -0.425 18.450 19.000 -0.207 0.000 0.815 248 A HN 0.443 nan 8.150 nan 0.000 0.443 249 E N -0.262 119.700 120.200 -0.397 0.000 2.085 249 E HA -0.127 4.223 4.350 0.000 0.000 0.194 249 E C 1.914 178.263 176.600 -0.419 0.000 0.994 249 E CA 1.022 57.231 56.400 -0.319 0.000 0.801 249 E CB -0.255 29.244 29.700 -0.335 0.000 0.743 249 E HN 0.597 nan 8.360 nan 0.000 0.453 250 A N -0.011 122.304 122.820 -0.841 0.000 2.252 250 A HA 0.215 4.535 4.320 0.000 0.000 0.207 250 A C 1.603 178.820 177.584 -0.611 0.000 1.194 250 A CA 0.856 51.995 52.037 -1.497 0.000 0.809 250 A CB -0.526 17.810 19.000 -1.107 0.000 0.814 250 A HN 0.367 nan 8.150 nan 0.000 0.482 251 G N -1.990 106.677 108.800 -0.221 0.000 2.176 251 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 251 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 251 G C 0.031 174.846 174.900 -0.142 0.000 0.979 251 G CA 0.174 45.147 45.100 -0.212 0.000 0.641 251 G HN 0.415 nan 8.290 nan 0.000 0.530 252 F N 0.386 120.353 119.950 0.029 0.000 2.375 252 F HA 0.668 5.195 4.527 0.000 0.000 0.333 252 F C 0.757 176.624 175.800 0.111 0.000 1.104 252 F CA -0.785 57.209 58.000 -0.012 0.000 1.149 252 F CB 0.827 39.764 39.000 -0.106 0.000 1.190 252 F HN 0.185 nan 8.300 nan 0.000 0.533 253 F N 1.111 121.091 119.950 0.051 0.000 2.563 253 F HA 0.516 5.043 4.527 0.000 0.000 0.316 253 F C -1.479 174.024 175.800 -0.496 0.000 1.076 253 F CA -1.741 56.044 58.000 -0.357 0.000 0.921 253 F CB 0.558 39.124 39.000 -0.723 0.000 1.209 253 F HN 0.362 nan 8.300 nan 0.000 0.462 254 Y N 2.527 122.188 120.300 -1.066 0.000 2.335 254 Y HA 0.282 4.832 4.550 0.000 0.000 0.331 254 Y C 1.513 177.171 175.900 -0.404 0.000 1.094 254 Y CA -0.476 57.135 58.100 -0.815 0.000 1.253 254 Y CB 1.532 39.382 38.460 -1.018 0.000 1.203 254 Y HN 0.894 nan 8.280 nan 0.000 0.508 255 T N 0.930 115.184 114.554 -0.499 0.000 3.113 255 T HA 0.221 4.571 4.350 0.000 0.000 0.256 255 T C 1.404 175.775 174.700 -0.547 0.000 1.131 255 T CA 0.607 62.470 62.100 -0.396 0.000 1.074 255 T CB -0.437 68.270 68.868 -0.269 0.000 0.944 255 T HN 1.302 nan 8.240 nan 0.000 0.516 256 G N 0.238 108.290 108.800 -1.246 0.000 2.213 256 G HA2 -0.210 3.750 3.960 0.000 0.000 0.236 256 G HA3 -0.210 3.750 3.960 0.000 0.000 0.236 256 G C 0.013 174.554 174.900 -0.598 0.000 0.991 256 G CA -0.069 44.450 45.100 -0.968 0.000 0.629 256 G HN 0.714 nan 8.290 nan 0.000 0.517 257 V N 0.623 120.269 119.914 -0.445 0.000 2.881 257 V HA 0.807 4.927 4.120 0.000 0.000 0.316 257 V C 1.921 178.056 176.094 0.068 0.000 1.070 257 V CA 0.211 62.439 62.300 -0.120 0.000 0.976 257 V CB 0.907 32.681 31.823 -0.080 0.000 1.038 257 V HN 1.606 nan 8.190 nan 0.000 0.446 258 G N 2.976 111.824 108.800 0.079 0.000 2.638 258 G HA2 -0.341 3.619 3.960 0.000 0.000 0.458 258 G HA3 -0.341 3.619 3.960 0.000 0.000 0.458 258 G C 0.328 175.332 174.900 0.174 0.000 1.250 258 G CA 1.168 46.319 45.100 0.085 0.000 0.928 258 G HN 1.136 nan 8.290 nan 0.000 0.584 259 D N -0.222 120.267 120.400 0.148 0.000 2.772 259 D HA 0.240 4.880 4.640 0.000 0.000 0.272 259 D C 0.573 177.158 176.300 0.475 0.000 1.314 259 D CA -0.379 53.739 54.000 0.197 0.000 0.835 259 D CB -0.244 40.533 40.800 -0.037 0.000 1.080 259 D HN 0.499 nan 8.370 nan 0.000 0.482 260 R N 0.650 121.381 120.500 0.385 0.000 2.210 260 R HA 0.449 4.789 4.340 0.000 0.000 0.338 260 R C 0.152 176.534 176.300 0.136 0.000 1.062 260 R CA -0.550 55.674 56.100 0.207 0.000 0.902 260 R CB 1.323 31.661 30.300 0.063 0.000 1.050 260 R HN 0.148 nan 8.270 nan 0.000 0.461 261 V N 0.318 120.249 119.914 0.028 0.000 3.096 261 V HA 0.689 4.809 4.120 0.000 0.000 0.319 261 V C 0.008 175.891 176.094 -0.351 0.000 1.103 261 V CA -1.208 60.956 62.300 -0.228 0.000 1.016 261 V CB 2.212 33.860 31.823 -0.292 0.000 1.090 261 V HN 0.683 nan 8.190 nan 0.000 0.449 262 R N 0.089 120.218 120.500 -0.617 0.000 2.698 262 R HA 0.590 4.930 4.340 0.000 0.000 0.275 262 R C -1.428 174.765 176.300 -0.178 0.000 1.001 262 R CA -0.449 55.380 56.100 -0.452 0.000 0.896 262 R CB 1.966 31.842 30.300 -0.706 0.000 1.218 262 R HN 1.012 nan 8.270 nan 0.000 0.462 263 C N 3.859 123.252 119.300 0.156 0.000 2.514 263 C HA 0.231 4.691 4.460 0.000 0.000 0.392 263 C C 1.912 177.085 174.990 0.304 0.000 1.294 263 C CA -0.593 58.501 59.018 0.125 0.000 1.957 263 C CB -0.919 26.838 27.740 0.029 0.000 2.541 263 C HN 0.930 nan 8.230 nan 0.000 0.569 264 F N 3.998 124.131 119.950 0.305 0.000 2.365 264 F HA 0.058 4.585 4.527 0.000 0.000 0.300 264 F C 1.984 177.987 175.800 0.339 0.000 1.090 264 F CA 1.607 59.859 58.000 0.421 0.000 1.408 264 F CB -0.519 38.604 39.000 0.205 0.000 1.060 264 F HN 0.554 nan 8.300 nan 0.000 0.534 265 S N -0.002 115.176 115.700 -0.870 0.000 2.384 265 S HA -0.089 4.381 4.470 0.000 0.000 0.217 265 S C 2.034 176.601 174.600 -0.055 0.000 1.041 265 S CA 0.746 58.575 58.200 -0.619 0.000 0.948 265 S CB -0.842 61.929 63.200 -0.715 0.000 0.872 265 S HN 0.658 nan 8.310 nan 0.000 0.512 266 C N 0.707 120.046 119.300 0.064 0.000 2.696 266 C HA 0.640 5.100 4.460 0.000 0.000 0.264 266 C C 1.989 177.098 174.990 0.199 0.000 1.288 266 C CA 0.044 59.157 59.018 0.159 0.000 1.717 266 C CB -0.863 27.005 27.740 0.212 0.000 1.893 266 C HN 0.788 nan 8.230 nan 0.000 0.577 267 G N 0.778 109.745 108.800 0.279 0.000 2.196 267 G HA2 -0.079 3.881 3.960 0.000 0.000 0.268 267 G HA3 -0.079 3.881 3.960 0.000 0.000 0.268 267 G C 0.572 175.639 174.900 0.278 0.000 0.975 267 G CA 0.490 45.838 45.100 0.414 0.000 0.648 267 G HN 1.341 nan 8.290 nan 0.000 0.538 268 G N 0.393 109.321 108.800 0.214 0.000 2.313 268 G HA2 0.599 4.559 3.960 0.000 0.000 0.250 268 G HA3 0.599 4.559 3.960 0.000 0.000 0.250 268 G C 0.566 175.534 174.900 0.114 0.000 1.281 268 G CA 0.656 45.855 45.100 0.165 0.000 0.917 268 G HN 1.214 nan 8.290 nan 0.000 0.501 269 G N 0.984 109.815 108.800 0.051 0.000 2.356 269 G HA2 0.571 4.531 3.960 0.000 0.000 0.322 269 G HA3 0.571 4.531 3.960 0.000 0.000 0.322 269 G C -0.398 174.448 174.900 -0.090 0.000 1.125 269 G CA -0.654 44.428 45.100 -0.031 0.000 0.885 269 G HN 0.618 nan 8.290 nan 0.000 0.467 270 L N 1.886 123.014 121.223 -0.158 0.000 2.354 270 L HA 0.766 5.106 4.340 0.000 0.000 0.269 270 L C 0.307 177.070 176.870 -0.179 0.000 1.005 270 L CA -0.872 53.785 54.840 -0.307 0.000 0.819 270 L CB 2.277 44.027 42.059 -0.514 0.000 1.311 270 L HN 0.763 nan 8.230 nan 0.000 0.423 271 M N -0.803 118.593 119.600 -0.340 0.000 3.385 271 M HA 0.549 5.029 4.480 0.000 0.000 0.286 271 M C -1.463 174.668 176.300 -0.281 0.000 1.381 271 M CA -0.679 54.554 55.300 -0.111 0.000 0.813 271 M CB 1.844 34.422 32.600 -0.036 0.000 1.731 271 M HN 0.370 nan 8.290 nan 0.000 0.460 272 D N 0.572 120.945 120.400 -0.046 0.000 2.812 272 D HA -0.158 4.482 4.640 0.000 0.000 0.237 272 D C -1.853 174.384 176.300 -0.104 0.000 1.162 272 D CA 1.222 55.181 54.000 -0.069 0.000 0.740 272 D CB -1.141 39.576 40.800 -0.138 0.000 1.000 272 D HN 0.560 nan 8.370 nan 0.000 0.416 273 W N 0.967 122.223 121.300 -0.074 0.000 2.261 273 W HA 0.343 5.003 4.660 0.000 0.000 0.323 273 W C 1.401 177.902 176.519 -0.029 0.000 1.243 273 W CA -0.341 56.975 57.345 -0.047 0.000 1.210 273 W CB 0.476 29.939 29.460 0.006 0.000 1.149 273 W HN -0.061 nan 8.180 nan 0.000 0.562 274 N N 0.951 119.775 118.700 0.206 0.000 2.502 274 N HA 0.097 4.837 4.740 0.000 0.000 0.280 274 N C 0.577 176.181 175.510 0.157 0.000 1.223 274 N CA -0.294 52.835 53.050 0.131 0.000 0.966 274 N CB 1.199 39.735 38.487 0.081 0.000 1.203 274 N HN 0.365 nan 8.380 nan 0.000 0.565 275 D N -0.222 120.240 120.400 0.103 0.000 2.117 275 D HA -0.148 4.492 4.640 0.000 0.000 0.197 275 D C 0.723 177.091 176.300 0.113 0.000 0.987 275 D CA 1.256 55.312 54.000 0.093 0.000 0.829 275 D CB -0.246 40.590 40.800 0.060 0.000 0.961 275 D HN 0.583 nan 8.370 nan 0.000 0.460 276 N N 1.332 120.100 118.700 0.114 0.000 2.484 276 N HA -0.040 4.700 4.740 0.000 0.000 0.245 276 N C -0.984 174.625 175.510 0.165 0.000 1.184 276 N CA 0.149 53.272 53.050 0.121 0.000 0.884 276 N CB 0.108 38.653 38.487 0.096 0.000 1.182 276 N HN -0.051 nan 8.380 nan 0.000 0.493 277 D N 0.645 121.180 120.400 0.225 0.000 2.408 277 D HA 0.120 4.760 4.640 0.000 0.000 0.243 277 D C -0.621 175.908 176.300 0.382 0.000 1.075 277 D CA -0.277 53.913 54.000 0.317 0.000 0.832 277 D CB 2.040 43.082 40.800 0.405 0.000 1.162 277 D HN 0.306 nan 8.370 nan 0.000 0.515 278 E N 3.098 123.516 120.200 0.364 0.000 2.227 278 E HA 0.189 4.539 4.350 0.000 0.000 0.282 278 E C -1.813 175.098 176.600 0.519 0.000 1.015 278 E CA -1.971 54.648 56.400 0.366 0.000 0.823 278 E CB 1.842 31.746 29.700 0.340 0.000 1.081 278 E HN -0.031 nan 8.360 nan 0.000 0.396 279 P HA -0.149 nan 4.420 nan 0.000 0.215 279 P C 0.463 178.180 177.300 0.695 0.000 1.157 279 P CA 1.386 64.820 63.100 0.556 0.000 0.874 279 P CB 0.015 31.810 31.700 0.158 0.000 0.790 280 W N -0.027 121.535 121.300 0.437 0.000 2.358 280 W HA -0.125 4.535 4.660 -0.000 0.000 0.303 280 W C 2.629 179.442 176.519 0.490 0.000 1.208 280 W CA 0.672 58.244 57.345 0.378 0.000 1.274 280 W CB -0.288 29.270 29.460 0.162 0.000 1.138 280 W HN 0.036 nan 8.180 nan 0.000 0.515 281 E N -0.076 120.551 120.200 0.712 0.000 2.047 281 E HA -0.259 4.091 4.350 0.000 0.000 0.191 281 E C 2.192 179.070 176.600 0.463 0.000 0.987 281 E CA 1.226 57.932 56.400 0.510 0.000 0.799 281 E CB -0.048 29.876 29.700 0.375 0.000 0.752 281 E HN 0.102 nan 8.360 nan 0.000 0.449 282 Q N -0.526 119.572 119.800 0.496 0.000 2.167 282 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 282 Q C 1.881 178.227 176.000 0.577 0.000 0.970 282 Q CA 1.393 57.458 55.803 0.436 0.000 0.855 282 Q CB -0.453 28.324 28.738 0.065 0.000 0.911 282 Q HN 0.589 nan 8.270 nan 0.000 0.438 283 H N -0.115 119.307 119.070 0.587 0.000 2.326 283 H HA -0.010 4.546 4.556 0.000 0.000 0.301 283 H C 1.788 177.394 175.328 0.464 0.000 1.081 283 H CA 1.082 57.500 56.048 0.617 0.000 1.334 283 H CB 0.390 30.530 29.762 0.629 0.000 1.385 283 H HN 0.273 nan 8.280 nan 0.000 0.504 284 A N 0.641 123.798 122.820 0.562 0.000 1.969 284 A HA -0.075 4.245 4.320 0.000 0.000 0.218 284 A C 2.400 180.111 177.584 0.211 0.000 1.169 284 A CA 0.775 53.008 52.037 0.327 0.000 0.635 284 A CB -0.572 18.603 19.000 0.293 0.000 0.810 284 A HN 0.481 nan 8.150 nan 0.000 0.445 285 L N -2.206 119.161 121.223 0.240 0.000 2.023 285 L HA -0.136 4.204 4.340 0.000 0.000 0.205 285 L C 2.209 179.041 176.870 -0.065 0.000 1.073 285 L CA 1.380 56.241 54.840 0.034 0.000 0.745 285 L CB -0.204 41.873 42.059 0.031 0.000 0.900 285 L HN 0.680 nan 8.230 nan 0.000 0.435 286 W N -1.082 120.280 121.300 0.103 0.000 3.114 286 W HA 0.218 4.878 4.660 -0.000 0.000 0.279 286 W C 0.765 177.360 176.519 0.127 0.000 1.277 286 W CA -0.120 57.273 57.345 0.080 0.000 1.630 286 W CB 0.081 29.558 29.460 0.027 0.000 1.087 286 W HN -0.065 nan 8.180 nan 0.000 0.637 287 L N 1.046 122.515 121.223 0.410 0.000 3.186 287 L HA 0.169 4.509 4.340 0.000 0.000 0.292 287 L C 1.950 178.990 176.870 0.283 0.000 1.303 287 L CA 0.044 55.105 54.840 0.370 0.000 0.940 287 L CB -0.218 42.158 42.059 0.528 0.000 1.358 287 L HN -0.077 nan 8.230 nan 0.000 0.581 288 S N -0.936 114.876 115.700 0.188 0.000 2.440 288 S HA -0.211 4.259 4.470 0.000 0.000 0.240 288 S C 1.538 176.192 174.600 0.090 0.000 1.014 288 S CA 1.029 59.297 58.200 0.113 0.000 0.980 288 S CB -0.084 63.147 63.200 0.051 0.000 0.775 288 S HN 0.490 nan 8.310 nan 0.000 0.499 289 Q N 0.134 119.998 119.800 0.107 0.000 2.403 289 Q HA 0.240 4.580 4.340 0.000 0.000 0.203 289 Q C 0.601 176.661 176.000 0.100 0.000 0.932 289 Q CA -0.054 55.800 55.803 0.086 0.000 0.945 289 Q CB -0.505 28.283 28.738 0.084 0.000 1.045 289 Q HN 0.699 nan 8.270 nan 0.000 0.511 290 C N 1.574 120.953 119.300 0.132 0.000 2.648 290 C HA 0.120 4.580 4.460 0.000 0.000 0.415 290 C C 1.824 176.866 174.990 0.087 0.000 1.366 290 C CA -0.394 58.712 59.018 0.147 0.000 1.756 290 C CB 0.149 28.017 27.740 0.214 0.000 2.549 290 C HN 0.361 nan 8.230 nan 0.000 0.597 291 R N 3.113 123.666 120.500 0.089 0.000 2.081 291 R HA -0.059 4.281 4.340 0.000 0.000 0.235 291 R C 1.701 178.007 176.300 0.010 0.000 1.131 291 R CA 1.734 57.832 56.100 -0.003 0.000 0.960 291 R CB -0.781 29.474 30.300 -0.075 0.000 0.856 291 R HN 0.891 nan 8.270 nan 0.000 0.436 292 F N 0.246 120.169 119.950 -0.045 0.000 2.126 292 F HA -0.197 4.330 4.527 0.000 0.000 0.299 292 F C 1.860 177.673 175.800 0.022 0.000 1.096 292 F CA 1.318 59.328 58.000 0.018 0.000 1.255 292 F CB -0.273 38.751 39.000 0.041 0.000 0.997 292 F HN -0.207 nan 8.300 nan 0.000 0.479 293 V N 0.674 120.576 119.914 -0.019 0.000 2.358 293 V HA -0.277 3.843 4.120 0.000 0.000 0.246 293 V C 2.322 178.294 176.094 -0.204 0.000 1.047 293 V CA 2.103 64.312 62.300 -0.151 0.000 1.035 293 V CB -0.765 30.993 31.823 -0.109 0.000 0.658 293 V HN 0.256 nan 8.190 nan 0.000 0.452 294 K N -0.126 120.203 120.400 -0.118 0.000 2.026 294 K HA -0.160 4.160 4.320 0.000 0.000 0.208 294 K C 2.150 178.650 176.600 -0.167 0.000 1.048 294 K CA 1.288 57.505 56.287 -0.115 0.000 0.929 294 K CB -0.423 32.032 32.500 -0.075 0.000 0.713 294 K HN 0.218 nan 8.250 nan 0.000 0.439 295 L N 0.761 121.872 121.223 -0.186 0.000 2.056 295 L HA -0.123 4.217 4.340 0.000 0.000 0.207 295 L C 2.293 179.009 176.870 -0.256 0.000 1.078 295 L CA 1.597 56.318 54.840 -0.197 0.000 0.749 295 L CB -0.222 41.730 42.059 -0.179 0.000 0.901 295 L HN 0.199 nan 8.230 nan 0.000 0.433 296 M N -1.624 117.739 119.600 -0.395 0.000 2.299 296 M HA 0.000 4.480 4.480 0.000 0.000 0.264 296 M C 1.861 177.820 176.300 -0.570 0.000 1.095 296 M CA 1.296 56.305 55.300 -0.485 0.000 1.165 296 M CB -0.840 31.363 32.600 -0.662 0.000 1.349 296 M HN 0.011 nan 8.290 nan 0.000 0.446 297 K N 0.230 120.206 120.400 -0.707 0.000 2.356 297 K HA 0.338 4.658 4.320 0.000 0.000 0.195 297 K C 0.638 177.024 176.600 -0.358 0.000 1.037 297 K CA 0.589 56.427 56.287 -0.749 0.000 1.014 297 K CB 0.126 31.931 32.500 -1.158 0.000 0.815 297 K HN 0.472 nan 8.250 nan 0.000 0.507 298 G N 1.718 110.374 108.800 -0.241 0.000 2.733 298 G HA2 -0.257 3.703 3.960 0.000 0.000 0.686 298 G HA3 -0.257 3.703 3.960 0.000 0.000 0.686 298 G C 0.293 175.163 174.900 -0.051 0.000 1.373 298 G CA -0.010 45.014 45.100 -0.126 0.000 0.838 298 G HN 0.123 nan 8.290 nan 0.000 0.588 299 Q N -0.076 119.697 119.800 -0.046 0.000 2.119 299 Q HA 0.088 4.428 4.340 0.000 0.000 0.201 299 Q C 2.821 178.807 176.000 -0.023 0.000 0.972 299 Q CA 2.408 58.192 55.803 -0.031 0.000 0.847 299 Q CB -0.263 28.453 28.738 -0.036 0.000 0.903 299 Q HN 0.681 nan 8.270 nan 0.000 0.433 300 L N -0.759 120.453 121.223 -0.018 0.000 2.042 300 L HA -0.221 4.119 4.340 0.000 0.000 0.210 300 L C 2.187 179.049 176.870 -0.013 0.000 1.076 300 L CA 1.626 56.455 54.840 -0.018 0.000 0.749 300 L CB -0.633 41.419 42.059 -0.012 0.000 0.893 300 L HN 0.347 nan 8.230 nan 0.000 0.432 301 Y N 0.677 120.915 120.300 -0.103 0.000 2.145 301 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 301 Y C 2.397 178.248 175.900 -0.082 0.000 1.145 301 Y CA 1.484 59.519 58.100 -0.110 0.000 1.148 301 Y CB -0.177 38.174 38.460 -0.182 0.000 0.981 301 Y HN 0.000 nan 8.280 nan 0.000 0.507 302 I N 0.119 120.638 120.570 -0.085 0.000 2.163 302 I HA -0.334 3.836 4.170 0.000 0.000 0.243 302 I C 1.939 177.961 176.117 -0.157 0.000 1.085 302 I CA 1.702 62.928 61.300 -0.123 0.000 1.347 302 I CB -0.473 37.514 38.000 -0.021 0.000 1.044 302 I HN 0.229 nan 8.210 nan 0.000 0.408 303 D N 0.438 120.770 120.400 -0.114 0.000 2.117 303 D HA -0.147 4.493 4.640 0.000 0.000 0.197 303 D C 2.219 178.443 176.300 -0.126 0.000 0.987 303 D CA 1.652 55.593 54.000 -0.098 0.000 0.829 303 D CB -0.409 40.350 40.800 -0.068 0.000 0.961 303 D HN 0.276 nan 8.370 nan 0.000 0.460 304 T N 0.417 114.874 114.554 -0.161 0.000 2.708 304 T HA -0.093 4.257 4.350 0.000 0.000 0.266 304 T C 2.268 176.850 174.700 -0.197 0.000 1.037 304 T CA 0.717 62.720 62.100 -0.162 0.000 1.146 304 T CB -0.453 68.317 68.868 -0.164 0.000 0.865 304 T HN -0.039 nan 8.240 nan 0.000 0.435 305 V N 1.681 121.404 119.914 -0.318 0.000 2.332 305 V HA -0.221 3.899 4.120 0.000 0.000 0.248 305 V C 2.859 178.857 176.094 -0.160 0.000 1.055 305 V CA 1.879 64.016 62.300 -0.272 0.000 1.038 305 V CB -1.124 30.478 31.823 -0.368 0.000 0.651 305 V HN 0.560 nan 8.190 nan 0.000 0.450 306 A N -0.267 122.464 122.820 -0.148 0.000 1.930 306 A HA 0.049 4.369 4.320 0.000 0.000 0.217 306 A C 2.106 179.628 177.584 -0.102 0.000 1.175 306 A CA 1.442 53.407 52.037 -0.119 0.000 0.627 306 A CB -0.587 18.351 19.000 -0.102 0.000 0.815 306 A HN 0.619 nan 8.150 nan 0.000 0.443 307 A N -0.877 121.886 122.820 -0.095 0.000 2.268 307 A HA 0.205 4.525 4.320 0.000 0.000 0.221 307 A C 1.610 179.155 177.584 -0.065 0.000 1.287 307 A CA 1.151 53.143 52.037 -0.074 0.000 0.902 307 A CB -0.489 18.471 19.000 -0.066 0.000 0.877 307 A HN 0.572 nan 8.150 nan 0.000 0.487 308 K N -0.056 120.302 120.400 -0.069 0.000 2.262 308 K HA 0.105 4.425 4.320 0.000 0.000 0.200 308 K C -1.725 174.848 176.600 -0.045 0.000 1.058 308 K CA 0.109 56.366 56.287 -0.051 0.000 0.974 308 K CB 0.110 32.583 32.500 -0.045 0.000 0.910 308 K HN 0.189 nan 8.250 nan 0.000 0.484 309 P HA -0.013 nan 4.420 nan 0.000 0.246 309 P C -0.305 176.965 177.300 -0.051 0.000 1.686 309 P CA 0.376 63.443 63.100 -0.056 0.000 0.867 309 P CB 0.349 31.999 31.700 -0.083 0.000 1.733 310 V N -3.616 116.273 119.914 -0.042 0.000 3.411 310 V HA 0.092 4.212 4.120 0.000 0.000 0.287 310 V C 1.430 177.508 176.094 -0.027 0.000 1.543 310 V CA 0.076 62.354 62.300 -0.036 0.000 1.028 310 V CB -0.812 30.987 31.823 -0.039 0.000 0.840 310 V HN 0.149 nan 8.190 nan 0.000 0.435 311 L N -0.594 120.614 121.223 -0.024 0.000 2.465 311 L HA 0.397 4.737 4.340 0.000 0.000 0.224 311 L C 2.108 178.970 176.870 -0.013 0.000 1.145 311 L CA 1.633 56.462 54.840 -0.017 0.000 0.834 311 L CB -0.592 41.459 42.059 -0.014 0.000 0.944 311 L HN 0.257 nan 8.230 nan 0.000 0.451 312 A N 0.607 123.418 122.820 -0.015 0.000 2.132 312 A HA -0.070 4.250 4.320 0.000 0.000 0.213 312 A C 2.192 179.768 177.584 -0.013 0.000 1.154 312 A CA 0.801 52.831 52.037 -0.012 0.000 0.753 312 A CB -0.202 18.791 19.000 -0.013 0.000 0.826 312 A HN 0.603 nan 8.150 nan 0.000 0.469 313 E N 0.047 120.237 120.200 -0.017 0.000 2.400 313 E HA -0.041 4.309 4.350 0.000 0.000 0.195 313 E C 1.360 177.951 176.600 -0.014 0.000 1.012 313 E CA 0.582 56.972 56.400 -0.017 0.000 0.875 313 E CB 0.029 29.716 29.700 -0.021 0.000 0.859 313 E HN 0.696 nan 8.360 nan 0.000 0.498 314 E N 0.005 120.197 120.200 -0.014 0.000 2.318 314 E HA -0.065 4.285 4.350 0.000 0.000 0.193 314 E C 1.619 178.214 176.600 -0.009 0.000 0.998 314 E CA 0.488 56.881 56.400 -0.012 0.000 0.859 314 E CB 0.255 29.947 29.700 -0.012 0.000 0.812 314 E HN -0.062 nan 8.360 nan 0.000 0.492 315 K N 1.030 121.425 120.400 -0.008 0.000 2.352 315 K HA 0.026 4.346 4.320 0.000 0.000 0.194 315 K C -0.466 176.131 176.600 -0.005 0.000 1.038 315 K CA 0.341 56.625 56.287 -0.005 0.000 1.023 315 K CB 0.407 32.905 32.500 -0.004 0.000 0.840 315 K HN -0.095 nan 8.250 nan 0.000 0.519 316 E N 0.000 120.196 120.200 -0.007 0.000 2.725 316 E HA 0.000 4.350 4.350 0.000 0.000 0.291 316 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 316 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 316 E HN 0.000 nan 8.360 nan 0.000 0.440