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 1eaz_1_A DATA FIRST_RESID 190 DATA SEQUENCE SAVIKAGYCV KQGAVMKNWK RRYFQLDENT IGYFKSELEK EPLRVIPLKE DATA SEQUENCE VHKVQECKQS DIMMRDNLFE IVTTSRTFYV QADSPEEMHS WIKAVSGAIV DATA SEQUENCE AQRG 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 190 S HA 0.000 nan 4.470 nan 0.000 0.327 190 S C 0.000 174.612 174.600 0.020 0.000 1.055 190 S CA 0.000 58.210 58.200 0.016 0.000 1.107 190 S CB 0.000 63.210 63.200 0.017 0.000 0.593 191 A N 0.964 123.792 122.820 0.015 0.000 2.310 191 A HA 0.691 5.005 4.320 -0.010 0.000 0.260 191 A C 0.421 178.017 177.584 0.020 0.000 1.112 191 A CA -0.065 51.981 52.037 0.016 0.000 0.804 191 A CB 0.195 19.200 19.000 0.008 0.000 1.081 191 A HN 0.363 nan 8.150 nan 0.000 0.499 192 V N 1.240 121.166 119.914 0.021 0.000 2.572 192 V HA 0.014 4.128 4.120 -0.010 0.000 0.291 192 V C 1.192 177.287 176.094 0.001 0.000 1.039 192 V CA 0.519 62.834 62.300 0.025 0.000 1.055 192 V CB 0.549 32.391 31.823 0.032 0.000 0.969 192 V HN 0.745 nan 8.190 nan 0.000 0.482 193 I N 2.737 123.305 120.570 -0.003 0.000 2.628 193 I HA 0.162 4.326 4.170 -0.010 0.000 0.255 193 I C 1.020 177.078 176.117 -0.098 0.000 1.119 193 I CA 0.764 62.041 61.300 -0.039 0.000 1.448 193 I CB 0.211 38.194 38.000 -0.028 0.000 1.133 193 I HN 0.552 nan 8.210 nan 0.000 0.438 194 K N 0.789 121.122 120.400 -0.112 0.000 2.543 194 K HA 0.699 5.013 4.320 -0.010 0.000 0.255 194 K C -1.894 174.623 176.600 -0.139 0.000 0.934 194 K CA -0.531 55.593 56.287 -0.271 0.000 0.810 194 K CB 2.532 34.661 32.500 -0.617 0.000 1.315 194 K HN 0.018 nan 8.250 nan 0.000 0.433 195 A N 1.735 124.473 122.820 -0.136 0.000 2.549 195 A HA 0.937 5.251 4.320 -0.010 0.000 0.297 195 A C -0.900 176.669 177.584 -0.025 0.000 1.061 195 A CA -0.219 51.798 52.037 -0.033 0.000 0.690 195 A CB 1.963 20.913 19.000 -0.083 0.000 1.287 195 A HN 0.929 nan 8.150 nan 0.000 0.402 196 G N -0.620 108.103 108.800 -0.128 0.000 2.325 196 G HA2 0.486 4.440 3.960 -0.010 0.000 0.297 196 G HA3 0.486 4.440 3.960 -0.010 0.000 0.297 196 G C -1.839 173.081 174.900 0.033 0.000 1.448 196 G CA -0.755 44.380 45.100 0.058 0.000 0.838 196 G HN 0.694 nan 8.290 nan 0.000 0.579 197 Y N -0.600 119.890 120.300 0.317 0.000 2.309 197 Y HA 0.562 5.107 4.550 -0.009 0.000 0.327 197 Y C 1.108 177.137 175.900 0.214 0.000 1.172 197 Y CA -0.008 58.279 58.100 0.312 0.000 1.280 197 Y CB 1.204 39.837 38.460 0.290 0.000 1.234 197 Y HN 0.615 nan 8.280 nan 0.000 0.512 198 C N 1.824 121.322 119.300 0.329 0.000 3.154 198 C HA 0.648 5.102 4.460 -0.010 0.000 0.312 198 C C -0.507 174.579 174.990 0.159 0.000 1.349 198 C CA -1.222 57.831 59.018 0.060 0.000 1.518 198 C CB 1.909 29.359 27.740 -0.484 0.000 1.934 198 C HN 0.617 nan 8.230 nan 0.000 0.462 199 V N 2.987 122.955 119.914 0.090 0.000 2.384 199 V HA 0.656 4.770 4.120 -0.010 0.000 0.287 199 V C -0.479 175.768 176.094 0.255 0.000 1.020 199 V CA -0.134 62.277 62.300 0.185 0.000 0.850 199 V CB 1.064 32.988 31.823 0.168 0.000 0.987 199 V HN 0.997 nan 8.190 nan 0.000 0.436 200 K N 4.415 124.954 120.400 0.231 0.000 2.267 200 K HA 0.618 4.932 4.320 -0.010 0.000 0.246 200 K C -0.617 175.918 176.600 -0.108 0.000 0.954 200 K CA -0.783 55.569 56.287 0.108 0.000 0.824 200 K CB 1.993 34.488 32.500 -0.009 0.000 1.167 200 K HN 0.614 nan 8.250 nan 0.000 0.431 201 Q N 0.915 120.403 119.800 -0.520 0.000 2.286 201 Q HA 0.278 4.612 4.340 -0.010 0.000 0.257 201 Q C -0.374 175.365 176.000 -0.435 0.000 0.941 201 Q CA -0.455 54.755 55.803 -0.988 0.000 0.912 201 Q CB 1.041 29.004 28.738 -1.291 0.000 1.192 201 Q HN 0.840 nan 8.270 nan 0.000 0.410 202 G N 1.395 109.967 108.800 -0.379 0.000 2.425 202 G HA2 0.448 4.402 3.960 -0.010 0.000 0.302 202 G HA3 0.448 4.402 3.960 -0.010 0.000 0.302 202 G C 0.252 175.055 174.900 -0.161 0.000 1.159 202 G CA 0.029 45.019 45.100 -0.183 0.000 0.865 202 G HN 0.806 nan 8.290 nan 0.000 0.515 203 A N 0.745 123.511 122.820 -0.090 0.000 1.975 203 A HA 0.145 4.459 4.320 -0.010 0.000 0.215 203 A C 2.383 179.926 177.584 -0.069 0.000 1.170 203 A CA 1.285 53.273 52.037 -0.083 0.000 0.656 203 A CB -0.285 18.681 19.000 -0.056 0.000 0.821 203 A HN 0.523 nan 8.150 nan 0.000 0.449 204 V N -0.665 119.216 119.914 -0.054 0.000 2.295 204 V HA -0.184 3.930 4.120 -0.010 0.000 0.246 204 V C 2.118 178.186 176.094 -0.044 0.000 1.049 204 V CA 2.214 64.490 62.300 -0.039 0.000 1.024 204 V CB -0.498 31.310 31.823 -0.025 0.000 0.648 204 V HN 0.600 nan 8.190 nan 0.000 0.447 205 M N -1.945 117.622 119.600 -0.055 0.000 2.327 205 M HA 0.290 4.764 4.480 -0.010 0.000 0.365 205 M C 0.019 176.274 176.300 -0.076 0.000 0.992 205 M CA -0.028 55.242 55.300 -0.050 0.000 0.985 205 M CB 0.980 33.563 32.600 -0.029 0.000 1.673 205 M HN 0.106 nan 8.290 nan 0.000 0.586 206 K N 0.455 120.777 120.400 -0.130 0.000 3.129 206 K HA -0.122 4.192 4.320 -0.010 0.000 0.273 206 K C -0.712 175.725 176.600 -0.271 0.000 1.123 206 K CA 0.368 56.521 56.287 -0.224 0.000 0.800 206 K CB -2.041 30.360 32.500 -0.164 0.000 1.238 206 K HN 0.427 nan 8.250 nan 0.000 0.492 207 N N -0.287 118.299 118.700 -0.189 0.000 2.379 207 N HA 0.323 5.057 4.740 -0.010 0.000 0.260 207 N C -0.017 175.341 175.510 -0.252 0.000 1.254 207 N CA 0.177 53.167 53.050 -0.099 0.000 0.958 207 N CB 0.322 38.813 38.487 0.006 0.000 1.208 207 N HN 0.104 nan 8.380 nan 0.000 0.532 208 W N 0.423 121.720 121.300 -0.006 0.000 2.529 208 W HA 0.455 5.110 4.660 -0.009 0.000 0.321 208 W C -0.037 176.485 176.519 0.004 0.000 1.047 208 W CA -0.550 56.791 57.345 -0.006 0.000 1.216 208 W CB 1.120 30.570 29.460 -0.015 0.000 1.357 208 W HN 0.072 nan 8.180 nan 0.000 0.489 209 K N 2.037 122.556 120.400 0.198 0.000 2.468 209 K HA 0.431 4.745 4.320 -0.010 0.000 0.252 209 K C -0.662 176.034 176.600 0.159 0.000 0.932 209 K CA -1.366 55.005 56.287 0.141 0.000 0.794 209 K CB 2.671 35.220 32.500 0.081 0.000 1.241 209 K HN 0.337 nan 8.250 nan 0.000 0.428 210 R N 2.803 123.393 120.500 0.151 0.000 2.370 210 R HA 0.153 4.487 4.340 -0.010 0.000 0.309 210 R C -0.537 175.928 176.300 0.275 0.000 1.059 210 R CA 0.045 56.263 56.100 0.197 0.000 0.981 210 R CB 0.423 30.785 30.300 0.104 0.000 0.972 210 R HN 0.441 nan 8.270 nan 0.000 0.437 211 R N 3.371 124.099 120.500 0.380 0.000 2.837 211 R HA 0.168 4.502 4.340 -0.010 0.000 0.271 211 R C -1.433 175.168 176.300 0.502 0.000 0.993 211 R CA -1.023 55.297 56.100 0.367 0.000 0.931 211 R CB 1.164 31.508 30.300 0.072 0.000 1.206 211 R HN 0.555 nan 8.270 nan 0.000 0.474 212 Y N 1.473 121.891 120.300 0.197 0.000 2.367 212 Y HA 0.375 4.918 4.550 -0.012 0.000 0.342 212 Y C -0.898 175.064 175.900 0.105 0.000 0.979 212 Y CA -0.556 57.515 58.100 -0.048 0.000 1.161 212 Y CB 0.347 38.631 38.460 -0.292 0.000 1.155 212 Y HN 0.375 nan 8.280 nan 0.000 0.503 213 F N 4.136 123.900 119.950 -0.310 0.000 2.397 213 F HA 0.500 5.021 4.527 -0.009 0.000 0.331 213 F C -0.122 175.608 175.800 -0.116 0.000 1.090 213 F CA -0.417 57.494 58.000 -0.148 0.000 1.065 213 F CB 1.424 40.174 39.000 -0.416 0.000 1.184 213 F HN 0.345 nan 8.300 nan 0.000 0.499 214 Q N 3.234 123.195 119.800 0.268 0.000 2.263 214 Q HA 0.419 4.753 4.340 -0.010 0.000 0.266 214 Q C -1.734 174.443 176.000 0.294 0.000 1.002 214 Q CA -0.990 54.968 55.803 0.258 0.000 0.790 214 Q CB 3.148 32.052 28.738 0.277 0.000 1.272 214 Q HN 0.552 nan 8.270 nan 0.000 0.435 215 L N 3.422 124.820 121.223 0.291 0.000 2.322 215 L HA 0.517 4.851 4.340 -0.010 0.000 0.281 215 L C -0.914 176.029 176.870 0.122 0.000 1.014 215 L CA 0.026 55.001 54.840 0.226 0.000 0.815 215 L CB 1.022 43.245 42.059 0.275 0.000 1.247 215 L HN 0.636 nan 8.230 nan 0.000 0.421 216 D N 1.730 122.187 120.400 0.095 0.000 2.758 216 D HA 0.203 4.837 4.640 -0.010 0.000 0.262 216 D C 0.439 176.766 176.300 0.045 0.000 1.113 216 D CA 0.045 54.080 54.000 0.059 0.000 1.114 216 D CB 0.307 41.140 40.800 0.056 0.000 1.363 216 D HN 0.631 nan 8.370 nan 0.000 0.617 217 E N -0.571 119.648 120.200 0.030 0.000 2.338 217 E HA -0.135 4.209 4.350 -0.010 0.000 0.197 217 E C 0.332 176.946 176.600 0.024 0.000 1.007 217 E CA 1.029 57.443 56.400 0.023 0.000 0.849 217 E CB -0.476 29.233 29.700 0.016 0.000 0.774 217 E HN 0.475 nan 8.360 nan 0.000 0.506 218 N N -0.254 118.461 118.700 0.024 0.000 2.239 218 N HA 0.043 4.777 4.740 -0.010 0.000 0.208 218 N C -0.573 174.946 175.510 0.015 0.000 1.200 218 N CA 0.611 53.671 53.050 0.017 0.000 0.895 218 N CB 1.458 39.951 38.487 0.011 0.000 1.085 218 N HN 0.192 nan 8.380 nan 0.000 0.500 219 T N -1.880 112.688 114.554 0.024 0.000 2.868 219 T HA 0.548 4.892 4.350 -0.010 0.000 0.306 219 T C -1.338 173.391 174.700 0.047 0.000 1.224 219 T CA -0.749 61.359 62.100 0.014 0.000 1.012 219 T CB 2.095 70.957 68.868 -0.010 0.000 1.221 219 T HN -0.024 nan 8.240 nan 0.000 0.499 220 I N 1.215 121.805 120.570 0.033 0.000 2.436 220 I HA 0.744 4.908 4.170 -0.010 0.000 0.289 220 I C -0.008 176.096 176.117 -0.022 0.000 1.010 220 I CA -0.425 60.925 61.300 0.083 0.000 1.098 220 I CB 1.215 39.309 38.000 0.158 0.000 1.266 220 I HN 1.077 nan 8.210 nan 0.000 0.434 221 G N 5.582 114.366 108.800 -0.026 0.000 2.658 221 G HA2 0.639 4.593 3.960 -0.010 0.000 0.292 221 G HA3 0.639 4.593 3.960 -0.010 0.000 0.292 221 G C -1.999 172.723 174.900 -0.297 0.000 1.320 221 G CA -0.542 44.394 45.100 -0.274 0.000 0.933 221 G HN 0.636 nan 8.290 nan 0.000 0.476 222 Y N -1.633 118.307 120.300 -0.601 0.000 2.545 222 Y HA 0.845 5.393 4.550 -0.003 0.000 0.348 222 Y C -1.599 174.002 175.900 -0.499 0.000 1.002 222 Y CA -2.201 55.506 58.100 -0.655 0.000 1.039 222 Y CB 1.634 39.275 38.460 -1.365 0.000 1.271 222 Y HN 0.377 nan 8.280 nan 0.000 0.467 223 F N 0.704 120.641 119.950 -0.021 0.000 2.593 223 F HA 0.523 5.046 4.527 -0.007 0.000 0.320 223 F C 1.249 177.123 175.800 0.123 0.000 1.060 223 F CA -1.486 56.539 58.000 0.042 0.000 0.940 223 F CB 2.326 41.381 39.000 0.091 0.000 1.268 223 F HN 0.635 nan 8.300 nan 0.000 0.475 224 K N 0.376 120.948 120.400 0.285 0.000 2.103 224 K HA -0.085 4.229 4.320 -0.010 0.000 0.207 224 K C 0.261 177.031 176.600 0.284 0.000 1.048 224 K CA 1.643 58.068 56.287 0.229 0.000 0.930 224 K CB 0.102 32.694 32.500 0.154 0.000 0.716 224 K HN 0.729 nan 8.250 nan 0.000 0.444 225 S N -2.437 113.426 115.700 0.271 0.000 2.672 225 S HA 0.094 4.558 4.470 -0.010 0.000 0.271 225 S C 0.355 174.901 174.600 -0.091 0.000 1.171 225 S CA -0.892 57.462 58.200 0.256 0.000 0.817 225 S CB 1.227 64.544 63.200 0.194 0.000 1.150 225 S HN 0.217 nan 8.310 nan 0.000 0.478 226 E N -0.325 119.618 120.200 -0.430 0.000 2.338 226 E HA -0.019 4.325 4.350 -0.010 0.000 0.197 226 E C 1.188 177.463 176.600 -0.541 0.000 1.007 226 E CA 0.943 56.685 56.400 -1.096 0.000 0.849 226 E CB -0.434 28.637 29.700 -1.049 0.000 0.774 226 E HN 0.648 nan 8.360 nan 0.000 0.506 227 L N 0.733 121.809 121.223 -0.243 0.000 2.307 227 L HA 0.049 4.383 4.340 -0.010 0.000 0.211 227 L C 0.942 177.750 176.870 -0.104 0.000 1.099 227 L CA 0.264 55.016 54.840 -0.146 0.000 0.816 227 L CB -0.106 41.916 42.059 -0.062 0.000 0.952 227 L HN -0.067 nan 8.230 nan 0.000 0.455 228 E N 1.275 121.440 120.200 -0.058 0.000 2.392 228 E HA -0.008 4.336 4.350 -0.010 0.000 0.264 228 E C 0.473 177.117 176.600 0.072 0.000 1.024 228 E CA 0.109 56.544 56.400 0.058 0.000 0.903 228 E CB 0.999 30.816 29.700 0.195 0.000 0.963 228 E HN 0.194 nan 8.360 nan 0.000 0.432 229 K N 1.224 121.683 120.400 0.099 0.000 2.186 229 K HA 0.008 4.322 4.320 -0.010 0.000 0.202 229 K C 0.122 176.873 176.600 0.252 0.000 1.052 229 K CA 0.603 56.958 56.287 0.113 0.000 0.965 229 K CB 0.408 32.943 32.500 0.059 0.000 0.746 229 K HN 0.350 nan 8.250 nan 0.000 0.457 230 E N 1.447 121.782 120.200 0.225 0.000 2.166 230 E HA 0.261 4.605 4.350 -0.010 0.000 0.275 230 E C -2.422 174.166 176.600 -0.020 0.000 0.941 230 E CA -2.652 53.819 56.400 0.119 0.000 0.784 230 E CB 1.452 31.165 29.700 0.022 0.000 1.115 230 E HN 0.029 nan 8.360 nan 0.000 0.399 231 P HA 0.189 nan 4.420 nan 0.000 0.274 231 P C 0.685 177.652 177.300 -0.556 0.000 1.237 231 P CA -0.314 62.140 63.100 -1.076 0.000 0.793 231 P CB 1.221 32.145 31.700 -1.294 0.000 0.977 232 L N -0.334 120.551 121.223 -0.563 0.000 2.131 232 L HA 0.096 4.430 4.340 -0.010 0.000 0.206 232 L C 1.639 178.191 176.870 -0.531 0.000 1.087 232 L CA 1.149 55.751 54.840 -0.397 0.000 0.767 232 L CB -0.171 41.743 42.059 -0.242 0.000 0.917 232 L HN 0.459 nan 8.230 nan 0.000 0.441 233 R N -0.570 119.399 120.500 -0.885 0.000 2.604 233 R HA 0.527 4.861 4.340 -0.010 0.000 0.270 233 R C -1.943 173.922 176.300 -0.724 0.000 1.052 233 R CA -0.490 55.155 56.100 -0.758 0.000 0.902 233 R CB 2.273 32.068 30.300 -0.841 0.000 1.233 233 R HN -0.252 nan 8.270 nan 0.000 0.455 234 V N 5.501 125.151 119.914 -0.440 0.000 2.495 234 V HA 0.502 4.616 4.120 -0.010 0.000 0.298 234 V C -0.196 175.756 176.094 -0.237 0.000 1.031 234 V CA -0.661 61.444 62.300 -0.325 0.000 0.871 234 V CB 1.804 33.488 31.823 -0.231 0.000 0.988 234 V HN 0.615 nan 8.190 nan 0.000 0.432 235 I N 6.704 127.148 120.570 -0.209 0.000 2.354 235 I HA 0.372 4.536 4.170 -0.010 0.000 0.286 235 I C -2.491 173.578 176.117 -0.080 0.000 1.007 235 I CA -2.017 59.196 61.300 -0.145 0.000 1.167 235 I CB 2.061 39.941 38.000 -0.200 0.000 1.320 235 I HN 0.412 nan 8.210 nan 0.000 0.458 236 P HA 0.130 nan 4.420 nan 0.000 0.271 236 P C 0.798 178.083 177.300 -0.026 0.000 1.220 236 P CA -0.144 62.935 63.100 -0.035 0.000 0.768 236 P CB 0.751 32.434 31.700 -0.029 0.000 0.848 237 L N 2.557 123.775 121.223 -0.008 0.000 2.191 237 L HA -0.177 4.157 4.340 -0.010 0.000 0.212 237 L C 1.968 178.833 176.870 -0.008 0.000 1.103 237 L CA 1.609 56.450 54.840 0.002 0.000 0.769 237 L CB -0.593 41.478 42.059 0.020 0.000 0.908 237 L HN 0.448 nan 8.230 nan 0.000 0.438 238 K N 0.139 120.534 120.400 -0.008 0.000 2.360 238 K HA -0.141 4.173 4.320 -0.010 0.000 0.201 238 K C 1.352 177.935 176.600 -0.029 0.000 1.046 238 K CA 0.918 57.203 56.287 -0.004 0.000 0.945 238 K CB 0.027 32.529 32.500 0.004 0.000 0.750 238 K HN 0.440 nan 8.250 nan 0.000 0.464 239 E N 0.412 120.573 120.200 -0.066 0.000 2.474 239 E HA 0.027 4.371 4.350 -0.010 0.000 0.195 239 E C -0.533 175.885 176.600 -0.302 0.000 1.039 239 E CA -0.077 56.233 56.400 -0.149 0.000 0.881 239 E CB 0.729 30.375 29.700 -0.089 0.000 0.970 239 E HN -0.066 nan 8.360 nan 0.000 0.486 240 V N 2.825 122.635 119.914 -0.173 0.000 2.408 240 V HA 0.013 4.127 4.120 -0.010 0.000 0.267 240 V C 0.883 176.915 176.094 -0.104 0.000 1.047 240 V CA -0.217 61.999 62.300 -0.139 0.000 0.937 240 V CB 0.593 32.407 31.823 -0.014 0.000 0.999 240 V HN 0.286 nan 8.190 nan 0.000 0.472 241 H N 3.397 122.500 119.070 0.055 0.000 2.465 241 H HA 0.236 4.787 4.556 -0.009 0.000 0.289 241 H C 0.313 175.670 175.328 0.048 0.000 1.022 241 H CA 0.544 56.618 56.048 0.044 0.000 1.340 241 H CB 0.502 30.286 29.762 0.036 0.000 1.437 241 H HN 0.493 nan 8.280 nan 0.000 0.539 242 K N 0.242 120.736 120.400 0.156 0.000 2.527 242 K HA 0.449 4.763 4.320 -0.010 0.000 0.260 242 K C -1.295 175.373 176.600 0.112 0.000 0.937 242 K CA -0.745 55.613 56.287 0.119 0.000 0.826 242 K CB 3.678 36.247 32.500 0.115 0.000 1.359 242 K HN -0.055 nan 8.250 nan 0.000 0.434 243 V N -0.360 119.621 119.914 0.111 0.000 2.525 243 V HA 0.739 4.853 4.120 -0.010 0.000 0.299 243 V C -1.168 175.002 176.094 0.126 0.000 1.034 243 V CA -0.291 62.093 62.300 0.140 0.000 0.863 243 V CB 1.254 33.155 31.823 0.131 0.000 0.999 243 V HN 0.899 nan 8.190 nan 0.000 0.423 244 Q N 1.830 121.731 119.800 0.169 0.000 2.702 244 Q HA 0.488 4.822 4.340 -0.010 0.000 0.289 244 Q C -1.277 174.832 176.000 0.182 0.000 0.923 244 Q CA -0.867 55.019 55.803 0.138 0.000 0.787 244 Q CB 1.649 30.455 28.738 0.113 0.000 1.476 244 Q HN 0.624 nan 8.270 nan 0.000 0.402 245 E N 0.623 120.908 120.200 0.141 0.000 2.452 245 E HA 0.016 4.360 4.350 -0.010 0.000 0.261 245 E C -0.800 175.886 176.600 0.144 0.000 0.987 245 E CA 0.203 56.687 56.400 0.139 0.000 0.926 245 E CB 0.963 30.722 29.700 0.098 0.000 0.934 245 E HN 0.631 nan 8.360 nan 0.000 0.452 246 C N 6.291 125.683 119.300 0.154 0.000 2.373 246 C HA 0.215 4.669 4.460 -0.010 0.000 0.354 246 C C 1.356 176.414 174.990 0.112 0.000 1.249 246 C CA -0.789 58.326 59.018 0.161 0.000 1.784 246 C CB -0.564 27.309 27.740 0.222 0.000 2.408 246 C HN 0.542 nan 8.230 nan 0.000 0.542 247 K N 3.431 123.892 120.400 0.101 0.000 2.504 247 K HA -0.028 4.286 4.320 -0.010 0.000 0.195 247 K C 1.106 177.737 176.600 0.053 0.000 1.036 247 K CA 0.911 57.240 56.287 0.070 0.000 0.984 247 K CB 0.022 32.561 32.500 0.064 0.000 0.788 247 K HN 0.735 nan 8.250 nan 0.000 0.488 248 Q N -0.425 119.409 119.800 0.057 0.000 2.220 248 Q HA 0.051 4.385 4.340 -0.010 0.000 0.205 248 Q C 1.549 177.550 176.000 0.001 0.000 0.865 248 Q CA 0.073 55.888 55.803 0.020 0.000 0.960 248 Q CB 0.458 29.194 28.738 -0.002 0.000 1.097 248 Q HN 0.259 nan 8.270 nan 0.000 0.493 249 S N -0.050 115.660 115.700 0.016 0.000 2.374 249 S HA -0.233 4.231 4.470 -0.010 0.000 0.227 249 S C 1.278 175.859 174.600 -0.032 0.000 1.037 249 S CA 1.561 59.756 58.200 -0.008 0.000 1.024 249 S CB -0.140 63.063 63.200 0.005 0.000 0.861 249 S HN 0.261 nan 8.310 nan 0.000 0.456 250 D N 1.996 122.386 120.400 -0.017 0.000 2.084 250 D HA 0.014 4.648 4.640 -0.010 0.000 0.196 250 D C 1.937 178.220 176.300 -0.030 0.000 0.985 250 D CA 1.317 55.303 54.000 -0.024 0.000 0.826 250 D CB -0.533 40.261 40.800 -0.011 0.000 0.978 250 D HN 0.495 nan 8.370 nan 0.000 0.456 251 I N 0.509 121.065 120.570 -0.023 0.000 2.361 251 I HA -0.191 3.973 4.170 -0.010 0.000 0.251 251 I C 2.277 178.377 176.117 -0.029 0.000 1.133 251 I CA 0.961 62.247 61.300 -0.024 0.000 1.413 251 I CB -0.263 37.724 38.000 -0.021 0.000 1.073 251 I HN -0.075 nan 8.210 nan 0.000 0.424 252 M N -0.597 118.981 119.600 -0.036 0.000 2.561 252 M HA 0.119 4.593 4.480 -0.010 0.000 0.238 252 M C 0.537 176.790 176.300 -0.077 0.000 1.131 252 M CA 0.287 55.577 55.300 -0.017 0.000 1.046 252 M CB 0.028 32.637 32.600 0.015 0.000 1.532 252 M HN 0.135 nan 8.290 nan 0.000 0.497 253 M N 1.318 120.862 119.600 -0.093 0.000 2.360 253 M HA -0.200 4.274 4.480 -0.010 0.000 0.202 253 M C -0.882 175.286 176.300 -0.220 0.000 0.390 253 M CA 0.879 56.104 55.300 -0.126 0.000 0.470 253 M CB -1.175 31.364 32.600 -0.101 0.000 1.637 253 M HN 0.235 nan 8.290 nan 0.000 0.885 254 R N 0.502 120.860 120.500 -0.238 0.000 2.502 254 R HA 0.369 4.703 4.340 -0.010 0.000 0.298 254 R C -0.796 175.388 176.300 -0.192 0.000 1.018 254 R CA -0.830 55.069 56.100 -0.333 0.000 0.899 254 R CB 1.411 31.352 30.300 -0.600 0.000 1.181 254 R HN 0.069 nan 8.270 nan 0.000 0.444 255 D N 1.846 122.156 120.400 -0.150 0.000 2.362 255 D HA 0.093 4.727 4.640 -0.010 0.000 0.242 255 D C 0.554 176.812 176.300 -0.070 0.000 1.132 255 D CA 0.344 54.294 54.000 -0.085 0.000 0.907 255 D CB 0.550 41.313 40.800 -0.062 0.000 1.195 255 D HN 0.337 nan 8.370 nan 0.000 0.429 256 N N -0.091 118.590 118.700 -0.031 0.000 2.754 256 N HA -0.214 4.519 4.740 -0.010 0.000 0.248 256 N C -0.750 174.780 175.510 0.032 0.000 1.093 256 N CA 0.195 53.241 53.050 -0.006 0.000 0.699 256 N CB -1.408 37.082 38.487 0.005 0.000 1.016 256 N HN 0.268 nan 8.380 nan 0.000 0.552 257 L N 1.424 122.662 121.223 0.025 0.000 2.264 257 L HA 0.593 4.927 4.340 -0.010 0.000 0.289 257 L C 0.072 177.029 176.870 0.145 0.000 1.044 257 L CA -0.663 54.202 54.840 0.042 0.000 0.807 257 L CB 0.337 42.407 42.059 0.018 0.000 1.192 257 L HN 0.145 nan 8.230 nan 0.000 0.425 258 F N 2.275 122.227 119.950 0.004 0.000 2.572 258 F HA 0.889 5.408 4.527 -0.012 0.000 0.342 258 F C -0.468 175.363 175.800 0.052 0.000 1.064 258 F CA -0.910 57.099 58.000 0.014 0.000 1.008 258 F CB 1.003 39.987 39.000 -0.025 0.000 1.303 258 F HN 0.597 nan 8.300 nan 0.000 0.492 259 E N 0.650 120.962 120.200 0.187 0.000 2.343 259 E HA 0.673 5.017 4.350 -0.010 0.000 0.270 259 E C -1.711 174.953 176.600 0.108 0.000 0.895 259 E CA -0.972 55.432 56.400 0.007 0.000 0.767 259 E CB 2.808 32.509 29.700 0.003 0.000 1.248 259 E HN 0.706 nan 8.360 nan 0.000 0.440 260 I N 2.064 122.655 120.570 0.035 0.000 2.411 260 I HA 0.253 4.417 4.170 -0.010 0.000 0.284 260 I C -0.881 175.300 176.117 0.107 0.000 1.012 260 I CA -1.214 60.163 61.300 0.129 0.000 1.119 260 I CB 1.876 39.973 38.000 0.160 0.000 1.261 260 I HN 0.338 nan 8.210 nan 0.000 0.448 261 V N 5.410 125.373 119.914 0.083 0.000 2.383 261 V HA 0.439 4.553 4.120 -0.010 0.000 0.275 261 V C 0.520 176.650 176.094 0.060 0.000 1.036 261 V CA -0.241 62.098 62.300 0.065 0.000 0.889 261 V CB 1.386 33.269 31.823 0.100 0.000 0.985 261 V HN 0.876 nan 8.190 nan 0.000 0.459 262 T N 0.375 114.958 114.554 0.049 0.000 2.926 262 T HA 0.306 4.650 4.350 -0.010 0.000 0.289 262 T C 1.070 175.837 174.700 0.112 0.000 1.054 262 T CA -0.094 61.982 62.100 -0.041 0.000 1.015 262 T CB 1.706 70.587 68.868 0.022 0.000 1.167 262 T HN 0.413 nan 8.240 nan 0.000 0.526 263 T N 1.537 116.205 114.554 0.191 0.000 2.684 263 T HA -0.117 4.227 4.350 -0.010 0.000 0.267 263 T C 2.180 176.927 174.700 0.077 0.000 1.036 263 T CA 2.163 64.398 62.100 0.226 0.000 1.148 263 T CB -0.670 68.341 68.868 0.239 0.000 0.863 263 T HN 0.868 nan 8.240 nan 0.000 0.436 264 S N 0.010 115.732 115.700 0.037 0.000 2.470 264 S HA 0.185 4.649 4.470 -0.010 0.000 0.225 264 S C 0.840 175.393 174.600 -0.079 0.000 1.006 264 S CA -0.126 58.069 58.200 -0.009 0.000 0.934 264 S CB 0.243 63.441 63.200 -0.003 0.000 0.778 264 S HN 0.424 nan 8.310 nan 0.000 0.517 265 R N -0.061 120.359 120.500 -0.133 0.000 2.579 265 R HA 0.358 4.692 4.340 -0.010 0.000 0.260 265 R C -1.887 174.164 176.300 -0.416 0.000 1.103 265 R CA -0.189 55.705 56.100 -0.344 0.000 0.942 265 R CB 1.486 31.418 30.300 -0.613 0.000 1.251 265 R HN 0.089 nan 8.270 nan 0.000 0.450 266 T N 4.325 118.607 114.554 -0.454 0.000 2.767 266 T HA 0.435 4.779 4.350 -0.010 0.000 0.284 266 T C -0.767 173.410 174.700 -0.872 0.000 0.973 266 T CA -0.075 61.715 62.100 -0.516 0.000 0.996 266 T CB 0.182 68.798 68.868 -0.419 0.000 0.927 266 T HN 0.225 nan 8.240 nan 0.000 0.456 267 F N 2.558 122.220 119.950 -0.479 0.000 2.394 267 F HA 0.451 4.970 4.527 -0.012 0.000 0.340 267 F C -0.140 175.275 175.800 -0.642 0.000 1.105 267 F CA -0.853 56.884 58.000 -0.438 0.000 1.124 267 F CB 0.765 39.653 39.000 -0.186 0.000 1.145 267 F HN 0.490 nan 8.300 nan 0.000 0.505 268 Y N 2.045 122.324 120.300 -0.035 0.000 2.334 268 Y HA 0.592 5.137 4.550 -0.008 0.000 0.336 268 Y C -0.567 175.263 175.900 -0.118 0.000 0.960 268 Y CA -1.114 56.945 58.100 -0.067 0.000 1.164 268 Y CB 1.472 39.940 38.460 0.013 0.000 1.155 268 Y HN 0.198 nan 8.280 nan 0.000 0.478 269 V N 3.952 123.687 119.914 -0.299 0.000 2.443 269 V HA 0.320 4.434 4.120 -0.010 0.000 0.293 269 V C -0.573 175.185 176.094 -0.560 0.000 1.021 269 V CA -1.044 60.857 62.300 -0.664 0.000 0.848 269 V CB 1.633 32.554 31.823 -1.503 0.000 0.998 269 V HN 0.709 nan 8.190 nan 0.000 0.424 270 Q N 3.486 123.165 119.800 -0.201 0.000 2.331 270 Q HA 0.710 5.044 4.340 -0.010 0.000 0.257 270 Q C 0.054 176.019 176.000 -0.058 0.000 0.957 270 Q CA -0.369 55.370 55.803 -0.106 0.000 0.923 270 Q CB 1.573 30.240 28.738 -0.118 0.000 1.212 270 Q HN 0.931 nan 8.270 nan 0.000 0.443 271 A N 3.084 125.941 122.820 0.062 0.000 2.280 271 A HA 0.126 4.440 4.320 -0.010 0.000 0.268 271 A C 0.338 177.983 177.584 0.101 0.000 1.111 271 A CA -0.007 52.115 52.037 0.143 0.000 0.814 271 A CB 0.286 19.451 19.000 0.276 0.000 1.093 271 A HN 0.973 nan 8.150 nan 0.000 0.498 272 D N -1.176 119.307 120.400 0.138 0.000 2.340 272 D HA 0.144 4.778 4.640 -0.010 0.000 0.220 272 D C 0.218 176.562 176.300 0.073 0.000 1.039 272 D CA 0.803 54.862 54.000 0.099 0.000 0.866 272 D CB -0.238 40.638 40.800 0.126 0.000 0.913 272 D HN 0.631 nan 8.370 nan 0.000 0.523 273 S N -2.861 112.885 115.700 0.077 0.000 2.611 273 S HA 0.360 4.824 4.470 -0.010 0.000 0.270 273 S C -2.648 171.986 174.600 0.057 0.000 1.131 273 S CA -1.051 57.185 58.200 0.060 0.000 0.826 273 S CB 1.511 64.749 63.200 0.064 0.000 1.095 273 S HN -0.253 nan 8.310 nan 0.000 0.461 274 P HA -0.040 nan 4.420 nan 0.000 0.216 274 P C 0.998 178.368 177.300 0.116 0.000 1.150 274 P CA 1.478 64.614 63.100 0.060 0.000 0.837 274 P CB -0.054 31.714 31.700 0.113 0.000 0.786 275 E N -0.226 120.045 120.200 0.118 0.000 2.077 275 E HA -0.178 4.166 4.350 -0.010 0.000 0.193 275 E C 2.047 178.699 176.600 0.085 0.000 0.989 275 E CA 1.055 57.526 56.400 0.118 0.000 0.800 275 E CB -0.670 29.070 29.700 0.067 0.000 0.746 275 E HN 0.251 nan 8.360 nan 0.000 0.452 276 E N -0.017 120.231 120.200 0.080 0.000 2.208 276 E HA -0.104 4.240 4.350 -0.010 0.000 0.193 276 E C 1.929 178.619 176.600 0.151 0.000 0.988 276 E CA 0.483 56.945 56.400 0.103 0.000 0.828 276 E CB -0.184 29.624 29.700 0.181 0.000 0.763 276 E HN 0.343 nan 8.360 nan 0.000 0.478 277 M N 0.330 119.975 119.600 0.075 0.000 2.086 277 M HA -0.192 4.282 4.480 -0.010 0.000 0.261 277 M C 2.001 178.183 176.300 -0.198 0.000 1.067 277 M CA 1.573 56.855 55.300 -0.031 0.000 1.116 277 M CB -0.176 32.363 32.600 -0.103 0.000 1.348 277 M HN 0.117 nan 8.290 nan 0.000 0.407 278 H N -0.996 118.064 119.070 -0.016 0.000 2.387 278 H HA -0.110 4.440 4.556 -0.010 0.000 0.299 278 H C 2.449 177.717 175.328 -0.100 0.000 1.090 278 H CA 1.801 57.816 56.048 -0.055 0.000 1.332 278 H CB -0.613 29.131 29.762 -0.030 0.000 1.386 278 H HN 0.461 nan 8.280 nan 0.000 0.516 279 S N -0.172 115.521 115.700 -0.013 0.000 2.368 279 S HA -0.170 4.294 4.470 -0.010 0.000 0.225 279 S C 2.083 176.535 174.600 -0.247 0.000 1.030 279 S CA 1.152 59.265 58.200 -0.146 0.000 0.999 279 S CB -0.327 62.746 63.200 -0.211 0.000 0.844 279 S HN 0.448 nan 8.310 nan 0.000 0.459 280 W N 1.328 122.459 121.300 -0.281 0.000 2.379 280 W HA 0.067 4.720 4.660 -0.012 0.000 0.307 280 W C 2.170 178.392 176.519 -0.494 0.000 1.200 280 W CA 0.659 57.743 57.345 -0.434 0.000 1.297 280 W CB -0.384 28.620 29.460 -0.760 0.000 1.140 280 W HN 0.292 nan 8.180 nan 0.000 0.507 281 I N 0.294 120.666 120.570 -0.330 0.000 2.208 281 I HA -0.342 3.822 4.170 -0.010 0.000 0.245 281 I C 2.467 178.538 176.117 -0.077 0.000 1.097 281 I CA 1.524 62.690 61.300 -0.223 0.000 1.363 281 I CB -0.617 37.290 38.000 -0.154 0.000 1.051 281 I HN -0.051 nan 8.210 nan 0.000 0.413 282 K N 1.129 121.491 120.400 -0.063 0.000 2.097 282 K HA -0.162 4.152 4.320 -0.010 0.000 0.205 282 K C 2.204 178.774 176.600 -0.049 0.000 1.050 282 K CA 1.387 57.650 56.287 -0.040 0.000 0.938 282 K CB -0.065 32.410 32.500 -0.040 0.000 0.718 282 K HN 0.302 nan 8.250 nan 0.000 0.442 283 A N 0.552 123.323 122.820 -0.083 0.000 1.873 283 A HA -0.085 4.229 4.320 -0.010 0.000 0.215 283 A C 2.199 179.778 177.584 -0.009 0.000 1.186 283 A CA 1.442 53.432 52.037 -0.079 0.000 0.616 283 A CB -0.541 18.352 19.000 -0.177 0.000 0.823 283 A HN 0.155 nan 8.150 nan 0.000 0.442 284 V N -0.018 119.919 119.914 0.038 0.000 2.358 284 V HA -0.201 3.913 4.120 -0.010 0.000 0.246 284 V C 2.754 178.876 176.094 0.047 0.000 1.047 284 V CA 2.289 64.637 62.300 0.080 0.000 1.035 284 V CB -0.827 31.074 31.823 0.130 0.000 0.658 284 V HN 0.543 nan 8.190 nan 0.000 0.452 285 S N 0.696 116.413 115.700 0.029 0.000 2.382 285 S HA -0.113 4.351 4.470 -0.010 0.000 0.228 285 S C 2.061 176.672 174.600 0.018 0.000 1.027 285 S CA 1.323 59.539 58.200 0.027 0.000 0.991 285 S CB -0.613 62.600 63.200 0.020 0.000 0.823 285 S HN 0.694 nan 8.310 nan 0.000 0.469 286 G N 1.196 110.000 108.800 0.006 0.000 2.408 286 G HA2 0.009 3.963 3.960 -0.010 0.000 0.217 286 G HA3 0.009 3.963 3.960 -0.010 0.000 0.217 286 G C 1.518 176.422 174.900 0.007 0.000 1.150 286 G CA 0.770 45.870 45.100 0.001 0.000 0.776 286 G HN 0.565 nan 8.290 nan 0.000 0.542 287 A N 0.671 123.499 122.820 0.013 0.000 1.930 287 A HA 0.104 4.418 4.320 -0.010 0.000 0.217 287 A C 2.359 179.957 177.584 0.022 0.000 1.175 287 A CA 1.046 53.094 52.037 0.018 0.000 0.627 287 A CB -0.294 18.723 19.000 0.029 0.000 0.815 287 A HN 0.373 nan 8.150 nan 0.000 0.443 288 I N -0.526 120.061 120.570 0.027 0.000 2.252 288 I HA -0.206 3.958 4.170 -0.010 0.000 0.245 288 I C 2.336 178.467 176.117 0.023 0.000 1.102 288 I CA 1.004 62.321 61.300 0.028 0.000 1.385 288 I CB -0.295 37.727 38.000 0.035 0.000 1.064 288 I HN 0.147 nan 8.210 nan 0.000 0.414 289 V N 1.168 121.094 119.914 0.020 0.000 2.287 289 V HA -0.339 3.775 4.120 -0.010 0.000 0.248 289 V C 2.698 178.799 176.094 0.013 0.000 1.053 289 V CA 2.099 64.409 62.300 0.016 0.000 1.027 289 V CB -1.059 30.772 31.823 0.012 0.000 0.646 289 V HN 0.528 nan 8.190 nan 0.000 0.447 290 A N -1.160 121.667 122.820 0.011 0.000 2.070 290 A HA -0.264 4.050 4.320 -0.010 0.000 0.220 290 A C 2.113 179.703 177.584 0.011 0.000 1.159 290 A CA 1.620 53.663 52.037 0.009 0.000 0.656 290 A CB -0.460 18.544 19.000 0.006 0.000 0.800 290 A HN 0.661 nan 8.150 nan 0.000 0.453 291 Q N -0.499 119.309 119.800 0.014 0.000 2.435 291 Q HA 0.009 4.343 4.340 -0.010 0.000 0.207 291 Q C 0.387 176.396 176.000 0.015 0.000 0.956 291 Q CA 0.031 55.842 55.803 0.014 0.000 0.917 291 Q CB 0.071 28.819 28.738 0.017 0.000 0.997 291 Q HN 0.589 nan 8.270 nan 0.000 0.497 292 R N -0.089 120.420 120.500 0.015 0.000 2.694 292 R HA 0.341 4.675 4.340 -0.010 0.000 0.268 292 R C 0.184 176.492 176.300 0.012 0.000 1.061 292 R CA 0.505 56.614 56.100 0.015 0.000 1.133 292 R CB 0.646 30.955 30.300 0.016 0.000 1.020 292 R HN 0.132 nan 8.270 nan 0.000 0.475 293 G N 0.000 108.808 108.800 0.013 0.000 5.446 293 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 293 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 293 G CA 0.000 nan 45.100 nan 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925