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_H DATA FIRST_RESID 216 DATA SEQUENCE YFPQYPEYAI ETARLRTFEA WPRNLKQKPH QLAEAGFFYT GVGDRVRCFS DATA SEQUENCE CGGGLMDWND NDEPWEQHAL WLSQCRFVKL MKGQLYIDTV AAKP 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 0.000 176.119 175.900 0.364 0.000 1.272 216 Y CA 0.000 58.220 58.100 0.200 0.000 1.940 216 Y CB 0.000 38.553 38.460 0.155 0.000 1.050 217 F N 6.492 125.975 119.950 -0.778 0.000 3.311 217 F HA 0.340 4.867 4.527 0.000 0.000 0.335 217 F C -2.635 172.854 175.800 -0.518 0.000 1.040 217 F CA -1.002 56.648 58.000 -0.583 0.000 1.391 217 F CB 1.080 39.939 39.000 -0.235 0.000 1.697 217 F HN 0.317 nan 8.300 nan 0.000 0.806 218 P HA 0.080 nan 4.420 nan 0.000 0.263 218 P C 0.326 177.568 177.300 -0.096 0.000 1.195 218 P CA 0.119 63.094 63.100 -0.208 0.000 0.762 218 P CB 1.169 32.931 31.700 0.103 0.000 0.799 219 Q N 2.799 122.535 119.800 -0.106 0.000 2.124 219 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 219 Q C -0.293 175.437 176.000 -0.449 0.000 0.977 219 Q CA 1.745 57.382 55.803 -0.275 0.000 0.850 219 Q CB -0.217 28.324 28.738 -0.328 0.000 0.901 219 Q HN 0.557 nan 8.270 nan 0.000 0.429 220 Y N -0.959 119.465 120.300 0.208 0.000 2.863 220 Y HA 0.325 4.875 4.550 0.000 0.000 0.348 220 Y C -1.943 174.094 175.900 0.227 0.000 1.028 220 Y CA -2.483 55.756 58.100 0.231 0.000 1.213 220 Y CB 1.379 40.033 38.460 0.324 0.000 1.120 220 Y HN 0.148 nan 8.280 nan 0.000 0.598 221 P HA -0.206 nan 4.420 nan 0.000 0.218 221 P C 1.161 178.421 177.300 -0.066 0.000 1.148 221 P CA 1.533 64.657 63.100 0.040 0.000 0.822 221 P CB 0.402 32.064 31.700 -0.063 0.000 0.784 222 E N -1.356 118.754 120.200 -0.150 0.000 2.472 222 E HA -0.161 4.189 4.350 0.000 0.000 0.200 222 E C 0.656 176.874 176.600 -0.638 0.000 1.046 222 E CA 1.097 57.259 56.400 -0.396 0.000 0.871 222 E CB -0.933 28.467 29.700 -0.500 0.000 0.806 222 E HN 0.483 nan 8.360 nan 0.000 0.533 223 Y N -0.144 120.067 120.300 -0.148 0.000 2.612 223 Y HA 0.459 5.009 4.550 0.000 0.000 0.250 223 Y C 2.064 177.677 175.900 -0.480 0.000 1.175 223 Y CA 0.026 57.990 58.100 -0.227 0.000 1.205 223 Y CB 0.605 38.929 38.460 -0.227 0.000 1.201 223 Y HN 0.079 nan 8.280 nan 0.000 0.532 224 A N 0.273 122.823 122.820 -0.450 0.000 2.070 224 A HA -0.053 4.267 4.320 0.000 0.000 0.220 224 A C 0.884 178.120 177.584 -0.579 0.000 1.159 224 A CA 0.878 52.394 52.037 -0.867 0.000 0.656 224 A CB -0.399 18.421 19.000 -0.300 0.000 0.800 224 A HN 0.193 nan 8.150 nan 0.000 0.453 225 I N 0.503 120.886 120.570 -0.313 0.000 2.395 225 I HA 0.101 4.271 4.170 0.000 0.000 0.289 225 I C 1.395 177.436 176.117 -0.127 0.000 1.023 225 I CA -0.025 61.172 61.300 -0.171 0.000 1.350 225 I CB 1.058 38.992 38.000 -0.110 0.000 1.409 225 I HN 0.499 nan 8.210 nan 0.000 0.507 226 E N 4.765 124.923 120.200 -0.069 0.000 2.021 226 E HA -0.241 4.109 4.350 0.000 0.000 0.200 226 E C 1.465 178.078 176.600 0.021 0.000 1.015 226 E CA 2.770 59.164 56.400 -0.010 0.000 0.824 226 E CB -0.039 29.681 29.700 0.033 0.000 0.762 226 E HN 0.684 nan 8.360 nan 0.000 0.454 227 T N 0.393 114.957 114.554 0.016 0.000 2.778 227 T HA -0.181 4.169 4.350 0.000 0.000 0.269 227 T C 1.797 176.528 174.700 0.051 0.000 1.050 227 T CA 1.453 63.572 62.100 0.030 0.000 1.137 227 T CB -0.590 68.286 68.868 0.014 0.000 0.860 227 T HN 0.430 nan 8.240 nan 0.000 0.468 228 A N 1.890 124.729 122.820 0.031 0.000 1.877 228 A HA -0.109 4.211 4.320 0.000 0.000 0.216 228 A C 2.424 180.133 177.584 0.209 0.000 1.186 228 A CA 1.281 53.351 52.037 0.055 0.000 0.620 228 A CB -0.450 18.518 19.000 -0.052 0.000 0.822 228 A HN 0.414 nan 8.150 nan 0.000 0.443 229 R N -0.821 119.814 120.500 0.225 0.000 2.070 229 R HA -0.032 4.308 4.340 0.000 0.000 0.233 229 R C 2.205 178.716 176.300 0.351 0.000 1.137 229 R CA 1.360 57.644 56.100 0.306 0.000 0.945 229 R CB -0.715 29.741 30.300 0.259 0.000 0.845 229 R HN 0.515 nan 8.270 nan 0.000 0.430 230 L N 1.062 122.433 121.223 0.247 0.000 2.089 230 L HA -0.259 4.081 4.340 0.000 0.000 0.213 230 L C 2.805 179.848 176.870 0.288 0.000 1.079 230 L CA 1.429 56.403 54.840 0.223 0.000 0.758 230 L CB -0.256 41.844 42.059 0.069 0.000 0.891 230 L HN 0.213 nan 8.230 nan 0.000 0.433 231 R N -0.460 120.164 120.500 0.206 0.000 2.152 231 R HA -0.177 4.163 4.340 0.000 0.000 0.232 231 R C 2.042 178.449 176.300 0.178 0.000 1.117 231 R CA 1.836 58.034 56.100 0.164 0.000 0.981 231 R CB -0.254 30.116 30.300 0.116 0.000 0.870 231 R HN 0.547 nan 8.270 nan 0.000 0.451 232 T N -2.475 112.189 114.554 0.184 0.000 3.113 232 T HA -0.043 4.307 4.350 0.000 0.000 0.263 232 T C 0.984 175.705 174.700 0.034 0.000 1.143 232 T CA 0.485 62.621 62.100 0.060 0.000 1.090 232 T CB -0.192 68.626 68.868 -0.083 0.000 0.922 232 T HN 0.150 nan 8.240 nan 0.000 0.521 233 F N 1.494 121.520 119.950 0.128 0.000 2.663 233 F HA 0.384 4.911 4.527 -0.000 0.000 0.299 233 F C 1.955 177.839 175.800 0.140 0.000 1.143 233 F CA -0.759 57.299 58.000 0.097 0.000 1.387 233 F CB -0.225 38.687 39.000 -0.146 0.000 1.019 233 F HN 0.275 nan 8.300 nan 0.000 0.523 234 E N 0.972 121.333 120.200 0.268 0.000 2.110 234 E HA -0.182 4.168 4.350 0.000 0.000 0.193 234 E C 2.076 178.800 176.600 0.206 0.000 0.988 234 E CA 1.131 57.652 56.400 0.201 0.000 0.804 234 E CB 0.097 29.882 29.700 0.141 0.000 0.745 234 E HN 0.354 nan 8.360 nan 0.000 0.458 235 A N 0.670 123.650 122.820 0.268 0.000 2.275 235 A HA -0.007 4.313 4.320 0.000 0.000 0.212 235 A C 0.402 178.120 177.584 0.224 0.000 1.201 235 A CA -0.609 51.575 52.037 0.245 0.000 0.843 235 A CB -0.486 18.672 19.000 0.263 0.000 0.873 235 A HN 0.508 nan 8.150 nan 0.000 0.492 236 W N 2.146 123.401 121.300 -0.076 0.000 2.385 236 W HA 0.106 4.766 4.660 0.000 0.000 0.336 236 W C -2.683 173.738 176.519 -0.164 0.000 1.351 236 W CA -1.492 55.647 57.345 -0.343 0.000 1.295 236 W CB 0.397 29.726 29.460 -0.218 0.000 1.239 236 W HN 0.103 nan 8.180 nan 0.000 0.565 237 P HA -0.093 nan 4.420 nan 0.000 0.258 237 P C 0.446 177.523 177.300 -0.372 0.000 1.187 237 P CA 0.677 63.465 63.100 -0.520 0.000 0.767 237 P CB 0.345 31.663 31.700 -0.638 0.000 0.770 238 R N 3.283 123.701 120.500 -0.136 0.000 2.237 238 R HA -0.109 4.231 4.340 0.000 0.000 0.219 238 R C 1.523 177.795 176.300 -0.046 0.000 1.080 238 R CA 1.089 57.168 56.100 -0.034 0.000 0.995 238 R CB -0.703 29.596 30.300 -0.002 0.000 0.875 238 R HN 0.358 nan 8.270 nan 0.000 0.462 239 N N 0.510 119.154 118.700 -0.093 0.000 2.409 239 N HA -0.036 4.705 4.740 0.000 0.000 0.179 239 N C -0.373 175.098 175.510 -0.066 0.000 1.032 239 N CA 0.089 53.099 53.050 -0.067 0.000 0.898 239 N CB 0.182 38.626 38.487 -0.072 0.000 0.971 239 N HN 0.093 nan 8.380 nan 0.000 0.441 240 L N 2.240 123.392 121.223 -0.118 0.000 2.490 240 L HA 0.012 4.352 4.340 0.000 0.000 0.274 240 L C 1.595 178.478 176.870 0.022 0.000 1.201 240 L CA 0.413 55.208 54.840 -0.076 0.000 0.869 240 L CB 0.666 42.606 42.059 -0.198 0.000 1.123 240 L HN -0.092 nan 8.230 nan 0.000 0.484 241 K N 1.251 121.667 120.400 0.027 0.000 2.288 241 K HA -0.054 4.266 4.320 0.000 0.000 0.201 241 K C 0.258 176.860 176.600 0.003 0.000 1.048 241 K CA 0.596 56.899 56.287 0.027 0.000 0.956 241 K CB -0.123 32.400 32.500 0.037 0.000 0.746 241 K HN 0.524 nan 8.250 nan 0.000 0.461 242 Q N 1.911 121.702 119.800 -0.015 0.000 2.402 242 Q HA 0.079 4.419 4.340 0.000 0.000 0.238 242 Q C -0.444 175.458 176.000 -0.164 0.000 1.126 242 Q CA 0.163 55.854 55.803 -0.187 0.000 0.904 242 Q CB 0.690 29.143 28.738 -0.475 0.000 1.357 242 Q HN -0.168 nan 8.270 nan 0.000 0.491 243 K N 3.218 123.489 120.400 -0.216 0.000 2.154 243 K HA 0.180 4.500 4.320 0.000 0.000 0.264 243 K C -1.710 174.548 176.600 -0.570 0.000 1.008 243 K CA -2.309 53.844 56.287 -0.224 0.000 0.937 243 K CB 0.118 32.578 32.500 -0.067 0.000 1.002 243 K HN 0.159 nan 8.250 nan 0.000 0.469 244 P HA -0.263 nan 4.420 nan 0.000 0.217 244 P C 1.202 178.007 177.300 -0.825 0.000 1.158 244 P CA 1.834 64.306 63.100 -1.046 0.000 0.887 244 P CB -0.046 31.340 31.700 -0.523 0.000 0.792 245 H N -0.341 118.458 119.070 -0.451 0.000 2.319 245 H HA -0.164 4.392 4.556 0.000 0.000 0.299 245 H C 1.800 176.944 175.328 -0.306 0.000 1.092 245 H CA 1.882 57.748 56.048 -0.305 0.000 1.302 245 H CB -1.214 28.445 29.762 -0.171 0.000 1.373 245 H HN 0.167 nan 8.280 nan 0.000 0.497 246 Q N 0.500 119.550 119.800 -1.250 0.000 2.119 246 Q HA -0.006 4.334 4.340 0.000 0.000 0.201 246 Q C 2.522 178.159 176.000 -0.605 0.000 0.972 246 Q CA 1.594 56.850 55.803 -0.911 0.000 0.847 246 Q CB -0.079 28.215 28.738 -0.741 0.000 0.903 246 Q HN 0.469 nan 8.270 nan 0.000 0.433 247 L N 0.261 121.052 121.223 -0.720 0.000 2.027 247 L HA -0.112 4.228 4.340 0.000 0.000 0.206 247 L C 2.497 179.165 176.870 -0.335 0.000 1.074 247 L CA 0.998 55.474 54.840 -0.606 0.000 0.745 247 L CB -0.541 40.890 42.059 -1.046 0.000 0.898 247 L HN 0.265 nan 8.230 nan 0.000 0.433 248 A N -0.311 122.223 122.820 -0.477 0.000 1.969 248 A HA -0.179 4.141 4.320 0.000 0.000 0.218 248 A C 2.114 179.640 177.584 -0.096 0.000 1.169 248 A CA 1.318 53.270 52.037 -0.143 0.000 0.635 248 A CB -0.357 18.571 19.000 -0.119 0.000 0.810 248 A HN 0.429 nan 8.150 nan 0.000 0.445 249 E N -0.290 119.813 120.200 -0.162 0.000 2.268 249 E HA -0.012 4.338 4.350 0.000 0.000 0.195 249 E C 1.788 178.251 176.600 -0.227 0.000 0.995 249 E CA 0.686 57.052 56.400 -0.058 0.000 0.836 249 E CB -0.162 29.538 29.700 0.000 0.000 0.763 249 E HN 0.603 nan 8.360 nan 0.000 0.491 250 A N 0.043 122.507 122.820 -0.593 0.000 2.251 250 A HA 0.295 4.615 4.320 0.000 0.000 0.209 250 A C 1.609 178.934 177.584 -0.431 0.000 1.187 250 A CA 0.737 52.025 52.037 -1.248 0.000 0.823 250 A CB -0.146 18.332 19.000 -0.871 0.000 0.846 250 A HN 0.315 nan 8.150 nan 0.000 0.486 251 G N -2.016 106.699 108.800 -0.141 0.000 2.176 251 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 251 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 251 G C -0.039 174.748 174.900 -0.188 0.000 0.986 251 G CA 0.001 44.992 45.100 -0.182 0.000 0.643 251 G HN 0.348 nan 8.290 nan 0.000 0.522 252 F N 0.709 120.654 119.950 -0.008 0.000 2.397 252 F HA 0.730 5.257 4.527 0.000 0.000 0.331 252 F C 0.693 176.552 175.800 0.099 0.000 1.090 252 F CA -0.968 56.986 58.000 -0.076 0.000 1.065 252 F CB 0.962 39.881 39.000 -0.135 0.000 1.184 252 F HN 0.164 nan 8.300 nan 0.000 0.499 253 F N 0.631 120.654 119.950 0.121 0.000 2.579 253 F HA 0.571 5.098 4.527 0.000 0.000 0.324 253 F C -1.484 174.050 175.800 -0.443 0.000 1.058 253 F CA -1.829 56.057 58.000 -0.190 0.000 0.944 253 F CB 0.533 39.215 39.000 -0.530 0.000 1.245 253 F HN 0.357 nan 8.300 nan 0.000 0.477 254 Y N 1.788 121.597 120.300 -0.818 0.000 2.313 254 Y HA 0.302 4.852 4.550 -0.000 0.000 0.332 254 Y C 1.503 177.255 175.900 -0.246 0.000 1.071 254 Y CA -0.895 56.769 58.100 -0.727 0.000 1.169 254 Y CB 1.613 39.443 38.460 -1.051 0.000 1.192 254 Y HN 0.888 nan 8.280 nan 0.000 0.487 255 T N 0.940 115.241 114.554 -0.421 0.000 3.118 255 T HA 0.215 4.565 4.350 0.000 0.000 0.260 255 T C 1.446 175.744 174.700 -0.670 0.000 1.139 255 T CA 0.841 62.704 62.100 -0.394 0.000 1.085 255 T CB -0.437 68.299 68.868 -0.219 0.000 0.934 255 T HN 1.268 nan 8.240 nan 0.000 0.518 256 G N 0.412 108.257 108.800 -1.591 0.000 2.317 256 G HA2 -0.234 3.726 3.960 0.000 0.000 0.227 256 G HA3 -0.234 3.726 3.960 0.000 0.000 0.227 256 G C 0.042 174.537 174.900 -0.675 0.000 1.042 256 G CA -0.096 44.292 45.100 -1.187 0.000 0.623 256 G HN 0.785 nan 8.290 nan 0.000 0.509 257 V N 1.487 121.144 119.914 -0.428 0.000 2.472 257 V HA 0.730 4.850 4.120 0.000 0.000 0.290 257 V C 1.585 177.726 176.094 0.077 0.000 1.037 257 V CA 0.371 62.615 62.300 -0.093 0.000 0.908 257 V CB 0.526 32.301 31.823 -0.080 0.000 0.985 257 V HN 2.062 nan 8.190 nan 0.000 0.454 258 G N 4.489 113.337 108.800 0.081 0.000 2.622 258 G HA2 -0.294 3.666 3.960 0.000 0.000 0.307 258 G HA3 -0.294 3.666 3.960 0.000 0.000 0.307 258 G C 0.268 175.174 174.900 0.012 0.000 1.226 258 G CA 0.648 45.767 45.100 0.032 0.000 0.997 258 G HN 1.118 nan 8.290 nan 0.000 0.551 259 D N 0.357 120.768 120.400 0.019 0.000 2.623 259 D HA 0.234 4.874 4.640 0.000 0.000 0.252 259 D C 0.620 177.186 176.300 0.443 0.000 1.294 259 D CA -0.348 53.627 54.000 -0.042 0.000 0.824 259 D CB -0.191 40.574 40.800 -0.058 0.000 1.070 259 D HN 0.575 nan 8.370 nan 0.000 0.487 260 R N 0.708 121.454 120.500 0.411 0.000 2.242 260 R HA 0.417 4.757 4.340 0.000 0.000 0.334 260 R C 0.113 176.572 176.300 0.266 0.000 1.071 260 R CA -0.453 55.812 56.100 0.274 0.000 0.922 260 R CB 1.304 31.667 30.300 0.105 0.000 1.023 260 R HN 0.125 nan 8.270 nan 0.000 0.458 261 V N 0.188 120.188 119.914 0.144 0.000 2.715 261 V HA 0.655 4.775 4.120 0.000 0.000 0.310 261 V C -0.127 175.856 176.094 -0.186 0.000 1.054 261 V CA -1.170 61.082 62.300 -0.081 0.000 0.928 261 V CB 2.260 33.979 31.823 -0.173 0.000 1.007 261 V HN 0.662 nan 8.190 nan 0.000 0.437 262 R N 1.716 121.926 120.500 -0.483 0.000 2.686 262 R HA 0.611 4.951 4.340 0.000 0.000 0.286 262 R C -1.005 175.052 176.300 -0.405 0.000 0.969 262 R CA -0.468 55.374 56.100 -0.430 0.000 0.898 262 R CB 1.947 31.866 30.300 -0.635 0.000 1.183 262 R HN 1.018 nan 8.270 nan 0.000 0.456 263 C N 4.759 123.993 119.300 -0.109 0.000 2.576 263 C HA 0.170 4.630 4.460 0.000 0.000 0.401 263 C C 1.987 176.992 174.990 0.026 0.000 1.314 263 C CA -0.633 58.213 59.018 -0.287 0.000 1.855 263 C CB -1.095 26.420 27.740 -0.375 0.000 2.537 263 C HN 0.953 nan 8.230 nan 0.000 0.578 264 F N 4.382 124.422 119.950 0.150 0.000 2.269 264 F HA 0.017 4.544 4.527 0.000 0.000 0.301 264 F C 2.037 178.026 175.800 0.314 0.000 1.082 264 F CA 1.793 60.075 58.000 0.469 0.000 1.360 264 F CB -0.722 38.475 39.000 0.328 0.000 1.041 264 F HN 0.580 nan 8.300 nan 0.000 0.512 265 S N 0.351 115.377 115.700 -1.123 0.000 2.303 265 S HA -0.152 4.318 4.470 0.000 0.000 0.207 265 S C 2.206 176.686 174.600 -0.200 0.000 1.025 265 S CA 0.969 58.693 58.200 -0.794 0.000 0.953 265 S CB -1.016 61.732 63.200 -0.754 0.000 0.932 265 S HN 0.682 nan 8.310 nan 0.000 0.472 266 C N 1.402 120.663 119.300 -0.064 0.000 2.539 266 C HA 0.539 4.999 4.460 0.000 0.000 0.271 266 C C 2.034 177.080 174.990 0.093 0.000 1.412 266 C CA -0.084 58.969 59.018 0.058 0.000 1.729 266 C CB -1.408 26.418 27.740 0.144 0.000 1.739 266 C HN 0.926 nan 8.230 nan 0.000 0.570 267 G N 0.520 109.400 108.800 0.134 0.000 2.205 267 G HA2 -0.083 3.877 3.960 0.000 0.000 0.269 267 G HA3 -0.083 3.877 3.960 0.000 0.000 0.269 267 G C 0.552 175.562 174.900 0.184 0.000 0.977 267 G CA 0.530 45.789 45.100 0.266 0.000 0.652 267 G HN 1.332 nan 8.290 nan 0.000 0.539 268 G N 0.153 109.034 108.800 0.135 0.000 2.378 268 G HA2 0.628 4.588 3.960 0.000 0.000 0.255 268 G HA3 0.628 4.588 3.960 0.000 0.000 0.255 268 G C 0.532 175.493 174.900 0.102 0.000 1.270 268 G CA 0.574 45.748 45.100 0.123 0.000 0.876 268 G HN 1.142 nan 8.290 nan 0.000 0.521 269 G N 0.411 109.243 108.800 0.054 0.000 2.389 269 G HA2 0.597 4.557 3.960 0.000 0.000 0.328 269 G HA3 0.597 4.557 3.960 0.000 0.000 0.328 269 G C -0.593 174.273 174.900 -0.058 0.000 1.133 269 G CA -0.672 44.427 45.100 -0.001 0.000 0.891 269 G HN 0.616 nan 8.290 nan 0.000 0.485 270 L N 1.227 122.377 121.223 -0.123 0.000 2.388 270 L HA 0.750 5.090 4.340 0.000 0.000 0.264 270 L C 0.074 176.828 176.870 -0.193 0.000 0.998 270 L CA -0.843 53.813 54.840 -0.308 0.000 0.817 270 L CB 2.352 44.076 42.059 -0.558 0.000 1.338 270 L HN 0.762 nan 8.230 nan 0.000 0.414 271 M N -0.600 118.777 119.600 -0.371 0.000 2.924 271 M HA 0.580 5.060 4.480 0.000 0.000 0.271 271 M C -1.500 174.590 176.300 -0.350 0.000 1.280 271 M CA -0.769 54.433 55.300 -0.163 0.000 0.813 271 M CB 1.966 34.542 32.600 -0.040 0.000 1.658 271 M HN 0.341 nan 8.290 nan 0.000 0.467 272 D N 0.191 120.534 120.400 -0.096 0.000 2.746 272 D HA -0.136 4.504 4.640 0.000 0.000 0.241 272 D C -1.787 174.415 176.300 -0.165 0.000 1.140 272 D CA 1.162 55.099 54.000 -0.105 0.000 0.707 272 D CB -1.060 39.649 40.800 -0.151 0.000 1.034 272 D HN 0.603 nan 8.370 nan 0.000 0.423 273 W N 0.739 121.980 121.300 -0.098 0.000 2.215 273 W HA 0.439 5.099 4.660 0.000 0.000 0.342 273 W C 1.256 177.744 176.519 -0.051 0.000 1.237 273 W CA -0.269 57.028 57.345 -0.080 0.000 1.283 273 W CB 0.457 29.898 29.460 -0.032 0.000 1.131 273 W HN -0.101 nan 8.180 nan 0.000 0.606 274 N N 0.667 119.488 118.700 0.201 0.000 2.453 274 N HA 0.139 4.879 4.740 0.000 0.000 0.290 274 N C 0.578 176.173 175.510 0.142 0.000 1.250 274 N CA -0.583 52.541 53.050 0.123 0.000 0.815 274 N CB 1.149 39.680 38.487 0.074 0.000 1.381 274 N HN 0.300 nan 8.380 nan 0.000 0.510 275 D N 0.275 120.731 120.400 0.094 0.000 2.154 275 D HA -0.201 4.439 4.640 0.000 0.000 0.190 275 D C 1.282 177.641 176.300 0.099 0.000 1.003 275 D CA 1.540 55.590 54.000 0.082 0.000 0.849 275 D CB -0.164 40.670 40.800 0.057 0.000 0.942 275 D HN 0.628 nan 8.370 nan 0.000 0.446 276 N N 1.108 119.869 118.700 0.101 0.000 2.459 276 N HA -0.110 4.630 4.740 0.000 0.000 0.181 276 N C -0.264 175.336 175.510 0.151 0.000 1.046 276 N CA 0.432 53.549 53.050 0.111 0.000 0.904 276 N CB -0.297 38.246 38.487 0.094 0.000 0.964 276 N HN 0.079 nan 8.380 nan 0.000 0.444 277 D N 1.813 122.327 120.400 0.190 0.000 2.450 277 D HA 0.046 4.686 4.640 0.000 0.000 0.247 277 D C -0.038 176.451 176.300 0.316 0.000 1.162 277 D CA 0.549 54.706 54.000 0.263 0.000 0.879 277 D CB 1.069 42.051 40.800 0.304 0.000 1.163 277 D HN 0.183 nan 8.370 nan 0.000 0.472 278 E N 3.078 123.468 120.200 0.316 0.000 2.171 278 E HA 0.205 4.555 4.350 0.000 0.000 0.271 278 E C -2.011 174.834 176.600 0.409 0.000 0.916 278 E CA -2.236 54.337 56.400 0.289 0.000 0.774 278 E CB 2.142 31.999 29.700 0.261 0.000 1.128 278 E HN -0.032 nan 8.360 nan 0.000 0.403 279 P HA -0.143 nan 4.420 nan 0.000 0.214 279 P C 0.893 178.516 177.300 0.539 0.000 1.169 279 P CA 1.601 64.916 63.100 0.358 0.000 0.908 279 P CB -0.050 31.634 31.700 -0.026 0.000 0.791 280 W N 0.050 121.575 121.300 0.375 0.000 2.338 280 W HA -0.140 4.520 4.660 -0.000 0.000 0.304 280 W C 2.596 179.401 176.519 0.476 0.000 1.212 280 W CA 0.733 58.292 57.345 0.357 0.000 1.264 280 W CB -0.354 29.182 29.460 0.127 0.000 1.142 280 W HN 0.049 nan 8.180 nan 0.000 0.512 281 E N -0.157 120.466 120.200 0.706 0.000 2.031 281 E HA -0.246 4.104 4.350 0.000 0.000 0.193 281 E C 2.216 179.121 176.600 0.509 0.000 0.994 281 E CA 1.120 57.853 56.400 0.554 0.000 0.800 281 E CB -0.140 29.800 29.700 0.401 0.000 0.752 281 E HN 0.229 nan 8.360 nan 0.000 0.447 282 Q N -0.479 119.622 119.800 0.501 0.000 2.170 282 Q HA -0.177 4.163 4.340 0.000 0.000 0.203 282 Q C 1.931 178.283 176.000 0.587 0.000 0.976 282 Q CA 1.261 57.346 55.803 0.470 0.000 0.858 282 Q CB -0.546 28.219 28.738 0.045 0.000 0.907 282 Q HN 0.570 nan 8.270 nan 0.000 0.433 283 H N 0.031 119.422 119.070 0.534 0.000 2.299 283 H HA -0.042 4.514 4.556 0.000 0.000 0.302 283 H C 1.886 177.490 175.328 0.459 0.000 1.078 283 H CA 1.141 57.521 56.048 0.553 0.000 1.323 283 H CB 0.306 30.415 29.762 0.578 0.000 1.381 283 H HN 0.280 nan 8.280 nan 0.000 0.498 284 A N 0.568 123.741 122.820 0.588 0.000 2.019 284 A HA -0.112 4.208 4.320 0.000 0.000 0.219 284 A C 2.390 180.135 177.584 0.270 0.000 1.164 284 A CA 1.062 53.333 52.037 0.390 0.000 0.644 284 A CB -0.581 18.712 19.000 0.489 0.000 0.805 284 A HN 0.468 nan 8.150 nan 0.000 0.449 285 L N -2.412 119.007 121.223 0.326 0.000 2.062 285 L HA -0.081 4.259 4.340 0.000 0.000 0.202 285 L C 2.242 179.178 176.870 0.110 0.000 1.079 285 L CA 1.109 56.047 54.840 0.163 0.000 0.755 285 L CB -0.242 41.930 42.059 0.187 0.000 0.913 285 L HN 0.649 nan 8.230 nan 0.000 0.445 286 W N -0.745 120.623 121.300 0.114 0.000 3.003 286 W HA 0.194 4.854 4.660 -0.000 0.000 0.257 286 W C 0.709 177.304 176.519 0.126 0.000 1.308 286 W CA -0.043 57.353 57.345 0.086 0.000 1.529 286 W CB -0.126 29.356 29.460 0.037 0.000 1.115 286 W HN -0.027 nan 8.180 nan 0.000 0.659 287 L N 1.033 122.506 121.223 0.416 0.000 3.193 287 L HA 0.147 4.487 4.340 0.000 0.000 0.305 287 L C 1.935 178.969 176.870 0.273 0.000 1.299 287 L CA 0.012 55.068 54.840 0.360 0.000 0.904 287 L CB -0.208 42.160 42.059 0.516 0.000 1.331 287 L HN -0.079 nan 8.230 nan 0.000 0.588 288 S N -0.857 114.959 115.700 0.195 0.000 2.423 288 S HA -0.241 4.229 4.470 0.000 0.000 0.238 288 S C 1.588 176.248 174.600 0.100 0.000 1.028 288 S CA 1.083 59.359 58.200 0.127 0.000 1.000 288 S CB -0.113 63.132 63.200 0.074 0.000 0.797 288 S HN 0.525 nan 8.310 nan 0.000 0.487 289 Q N 0.184 120.048 119.800 0.107 0.000 2.432 289 Q HA 0.178 4.518 4.340 0.000 0.000 0.205 289 Q C 1.041 177.100 176.000 0.099 0.000 0.945 289 Q CA 0.136 55.992 55.803 0.089 0.000 0.924 289 Q CB -1.146 27.642 28.738 0.084 0.000 1.016 289 Q HN 0.699 nan 8.270 nan 0.000 0.503 290 C N 2.604 121.977 119.300 0.120 0.000 2.519 290 C HA 0.002 4.462 4.460 0.000 0.000 0.402 290 C C 1.785 176.840 174.990 0.109 0.000 1.475 290 C CA -0.302 58.790 59.018 0.124 0.000 1.504 290 C CB -0.150 27.658 27.740 0.115 0.000 2.454 290 C HN 0.319 nan 8.230 nan 0.000 0.615 291 R N 3.439 124.030 120.500 0.151 0.000 2.152 291 R HA -0.030 4.310 4.340 0.000 0.000 0.232 291 R C 1.591 177.996 176.300 0.175 0.000 1.117 291 R CA 1.489 57.691 56.100 0.169 0.000 0.981 291 R CB -0.633 29.832 30.300 0.275 0.000 0.870 291 R HN 0.904 nan 8.270 nan 0.000 0.451 292 F N -0.037 119.945 119.950 0.054 0.000 2.060 292 F HA -0.143 4.384 4.527 -0.000 0.000 0.295 292 F C 1.928 177.772 175.800 0.073 0.000 1.120 292 F CA 1.259 59.304 58.000 0.074 0.000 1.205 292 F CB -0.620 38.417 39.000 0.061 0.000 0.986 292 F HN -0.230 nan 8.300 nan 0.000 0.470 293 V N 1.087 120.990 119.914 -0.019 0.000 2.453 293 V HA -0.354 3.766 4.120 0.000 0.000 0.252 293 V C 2.357 178.325 176.094 -0.210 0.000 1.068 293 V CA 2.269 64.499 62.300 -0.117 0.000 1.070 293 V CB -0.809 30.956 31.823 -0.096 0.000 0.664 293 V HN 0.325 nan 8.190 nan 0.000 0.461 294 K N -0.485 119.848 120.400 -0.110 0.000 1.984 294 K HA -0.125 4.195 4.320 0.000 0.000 0.209 294 K C 2.062 178.570 176.600 -0.154 0.000 1.046 294 K CA 1.198 57.428 56.287 -0.095 0.000 0.934 294 K CB -0.436 32.047 32.500 -0.028 0.000 0.717 294 K HN 0.203 nan 8.250 nan 0.000 0.438 295 L N 0.907 122.041 121.223 -0.148 0.000 2.081 295 L HA -0.207 4.133 4.340 0.000 0.000 0.212 295 L C 2.373 179.096 176.870 -0.245 0.000 1.080 295 L CA 1.710 56.451 54.840 -0.166 0.000 0.754 295 L CB -0.551 41.420 42.059 -0.146 0.000 0.893 295 L HN 0.283 nan 8.230 nan 0.000 0.433 296 M N -1.468 117.897 119.600 -0.393 0.000 2.216 296 M HA -0.038 4.442 4.480 0.000 0.000 0.264 296 M C 1.937 177.900 176.300 -0.561 0.000 1.080 296 M CA 1.428 56.434 55.300 -0.490 0.000 1.153 296 M CB -0.722 31.460 32.600 -0.697 0.000 1.356 296 M HN 0.109 nan 8.290 nan 0.000 0.432 297 K N -0.052 119.942 120.400 -0.676 0.000 2.334 297 K HA 0.314 4.634 4.320 0.000 0.000 0.195 297 K C 0.684 177.082 176.600 -0.336 0.000 1.045 297 K CA 0.659 56.523 56.287 -0.705 0.000 1.004 297 K CB 0.208 32.074 32.500 -1.055 0.000 0.837 297 K HN 0.461 nan 8.250 nan 0.000 0.510 298 G N 1.921 110.588 108.800 -0.221 0.000 2.705 298 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 298 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 298 G C 0.210 175.093 174.900 -0.028 0.000 1.285 298 G CA -0.062 44.974 45.100 -0.106 0.000 0.800 298 G HN 0.127 nan 8.290 nan 0.000 0.611 299 Q N -0.047 119.742 119.800 -0.019 0.000 2.224 299 Q HA 0.113 4.453 4.340 0.000 0.000 0.203 299 Q C 2.701 178.706 176.000 0.007 0.000 0.970 299 Q CA 2.174 57.977 55.803 0.001 0.000 0.865 299 Q CB -0.178 28.556 28.738 -0.007 0.000 0.922 299 Q HN 0.676 nan 8.270 nan 0.000 0.445 300 L N -0.940 120.288 121.223 0.008 0.000 2.141 300 L HA -0.157 4.183 4.340 0.000 0.000 0.209 300 L C 2.003 178.877 176.870 0.006 0.000 1.094 300 L CA 1.220 56.061 54.840 0.001 0.000 0.763 300 L CB -0.529 41.531 42.059 0.001 0.000 0.908 300 L HN 0.337 nan 8.230 nan 0.000 0.437 301 Y N 0.915 121.169 120.300 -0.075 0.000 2.163 301 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 301 Y C 2.386 178.259 175.900 -0.045 0.000 1.136 301 Y CA 1.439 59.494 58.100 -0.076 0.000 1.147 301 Y CB -0.124 38.254 38.460 -0.137 0.000 0.987 301 Y HN -0.018 nan 8.280 nan 0.000 0.509 302 I N 0.266 120.823 120.570 -0.022 0.000 2.163 302 I HA -0.335 3.835 4.170 0.000 0.000 0.243 302 I C 1.960 178.006 176.117 -0.120 0.000 1.085 302 I CA 1.701 62.965 61.300 -0.059 0.000 1.347 302 I CB -0.523 37.502 38.000 0.041 0.000 1.044 302 I HN 0.234 nan 8.210 nan 0.000 0.408 303 D N 0.537 120.888 120.400 -0.082 0.000 2.104 303 D HA -0.150 4.490 4.640 0.000 0.000 0.194 303 D C 2.229 178.464 176.300 -0.108 0.000 0.994 303 D CA 1.729 55.683 54.000 -0.076 0.000 0.830 303 D CB -0.512 40.259 40.800 -0.049 0.000 0.959 303 D HN 0.275 nan 8.370 nan 0.000 0.452 304 T N 0.744 115.213 114.554 -0.141 0.000 2.708 304 T HA -0.102 4.248 4.350 0.000 0.000 0.266 304 T C 2.291 176.880 174.700 -0.186 0.000 1.037 304 T CA 0.876 62.887 62.100 -0.148 0.000 1.146 304 T CB -0.446 68.333 68.868 -0.149 0.000 0.865 304 T HN -0.042 nan 8.240 nan 0.000 0.435 305 V N 1.912 121.641 119.914 -0.308 0.000 2.282 305 V HA -0.253 3.867 4.120 0.000 0.000 0.249 305 V C 2.904 178.911 176.094 -0.145 0.000 1.057 305 V CA 1.916 64.056 62.300 -0.266 0.000 1.032 305 V CB -1.256 30.351 31.823 -0.361 0.000 0.645 305 V HN 0.565 nan 8.190 nan 0.000 0.447 306 A N -0.254 122.487 122.820 -0.132 0.000 2.024 306 A HA -0.027 4.293 4.320 0.000 0.000 0.220 306 A C 2.056 179.585 177.584 -0.092 0.000 1.164 306 A CA 1.691 53.664 52.037 -0.106 0.000 0.643 306 A CB -0.557 18.389 19.000 -0.091 0.000 0.806 306 A HN 0.669 nan 8.150 nan 0.000 0.451 307 A N -0.601 122.167 122.820 -0.086 0.000 2.359 307 A HA 0.293 4.613 4.320 0.000 0.000 0.240 307 A C 0.561 178.111 177.584 -0.057 0.000 1.306 307 A CA -0.134 51.864 52.037 -0.066 0.000 0.898 307 A CB -0.276 18.688 19.000 -0.059 0.000 0.956 307 A HN 0.439 nan 8.150 nan 0.000 0.497 308 K N 1.551 121.915 120.400 -0.060 0.000 2.182 308 K HA 0.485 4.805 4.320 0.000 0.000 0.262 308 K C -2.144 174.436 176.600 -0.034 0.000 0.957 308 K CA -1.501 54.761 56.287 -0.041 0.000 0.842 308 K CB 1.367 33.846 32.500 -0.035 0.000 1.099 308 K HN 0.300 nan 8.250 nan 0.000 0.438 309 P HA 0.000 nan 4.420 nan 0.000 0.216 309 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 309 P CB 0.000 31.693 31.700 -0.012 0.000 0.726