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 1jd5_1_A DATA FIRST_RESID 214 DATA SEQUENCE GNYFPQYPEY AIETARLRTF EAWPRNLKQK PHQLAEAGFF YTGVGDRVRC DATA SEQUENCE FSCGGGLMDW NDNDEPWEQH ALWLSQCRFV KLMKGQLYID TVAAKPVLAE DATA SEQUENCE EKEES 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 214 G HA2 0.000 nan 3.960 nan 0.000 0.244 214 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 214 G C 0.000 174.951 174.900 0.085 0.000 0.946 214 G CA 0.000 45.149 45.100 0.082 0.000 0.502 215 N N -3.835 114.928 118.700 0.105 0.000 2.462 215 N HA -0.123 4.617 4.740 -0.000 0.000 0.283 215 N C -0.355 175.244 175.510 0.148 0.000 1.604 215 N CA 0.410 53.522 53.050 0.103 0.000 3.168 215 N CB -0.845 37.702 38.487 0.101 0.000 1.596 215 N HN 0.823 nan 8.380 nan 0.000 1.139 216 Y N 2.074 122.444 120.300 0.117 0.000 2.346 216 Y HA 0.552 5.101 4.550 -0.001 0.000 0.330 216 Y C -1.132 174.915 175.900 0.245 0.000 1.178 216 Y CA -0.020 58.162 58.100 0.137 0.000 1.331 216 Y CB 0.358 38.874 38.460 0.094 0.000 1.253 216 Y HN 0.103 nan 8.280 nan 0.000 0.529 217 F N 7.450 126.694 119.950 -1.177 0.000 2.635 217 F HA 0.421 4.947 4.527 -0.001 0.000 0.314 217 F C -2.520 172.761 175.800 -0.864 0.000 1.119 217 F CA -2.170 55.256 58.000 -0.956 0.000 1.000 217 F CB 1.712 40.492 39.000 -0.367 0.000 1.278 217 F HN 0.461 nan 8.300 nan 0.000 0.446 218 P HA 0.004 nan 4.420 nan 0.000 0.265 218 P C -0.250 177.001 177.300 -0.081 0.000 1.193 218 P CA 0.233 63.160 63.100 -0.289 0.000 0.765 218 P CB 1.442 33.102 31.700 -0.066 0.000 0.823 219 Q N 2.566 122.368 119.800 0.002 0.000 2.135 219 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 219 Q C -0.093 175.734 176.000 -0.289 0.000 0.981 219 Q CA 1.843 57.583 55.803 -0.106 0.000 0.856 219 Q CB -0.395 28.308 28.738 -0.059 0.000 0.902 219 Q HN 0.553 nan 8.270 nan 0.000 0.425 220 Y N -1.396 119.022 120.300 0.196 0.000 2.748 220 Y HA 0.302 4.851 4.550 -0.001 0.000 0.359 220 Y C -1.937 174.028 175.900 0.108 0.000 1.030 220 Y CA -2.419 55.782 58.100 0.168 0.000 1.169 220 Y CB 1.358 39.980 38.460 0.271 0.000 1.127 220 Y HN 0.123 nan 8.280 nan 0.000 0.644 221 P HA -0.259 nan 4.420 nan 0.000 0.216 221 P C 1.524 178.777 177.300 -0.078 0.000 1.150 221 P CA 1.764 64.873 63.100 0.014 0.000 0.843 221 P CB 0.354 32.116 31.700 0.104 0.000 0.787 222 E N -0.765 119.331 120.200 -0.174 0.000 2.331 222 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 222 E C 0.595 176.832 176.600 -0.604 0.000 1.008 222 E CA 1.391 57.538 56.400 -0.422 0.000 0.843 222 E CB -1.004 28.337 29.700 -0.599 0.000 0.761 222 E HN 0.439 nan 8.360 nan 0.000 0.507 223 Y N -0.165 120.025 120.300 -0.182 0.000 2.681 223 Y HA 0.483 5.033 4.550 -0.000 0.000 0.267 223 Y C 2.028 177.608 175.900 -0.532 0.000 1.166 223 Y CA -0.106 57.817 58.100 -0.295 0.000 1.209 223 Y CB 0.790 38.996 38.460 -0.423 0.000 1.161 223 Y HN 0.126 nan 8.280 nan 0.000 0.534 224 A N 0.245 122.777 122.820 -0.480 0.000 2.014 224 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 224 A C 0.844 177.998 177.584 -0.716 0.000 1.163 224 A CA 0.649 52.102 52.037 -0.974 0.000 0.652 224 A CB -0.402 18.370 19.000 -0.380 0.000 0.808 224 A HN 0.388 nan 8.150 nan 0.000 0.449 225 I N 0.943 121.294 120.570 -0.365 0.000 2.337 225 I HA 0.068 4.238 4.170 -0.000 0.000 0.291 225 I C 1.413 177.430 176.117 -0.167 0.000 1.046 225 I CA -0.138 61.038 61.300 -0.207 0.000 1.324 225 I CB 1.484 39.416 38.000 -0.114 0.000 1.409 225 I HN 0.489 nan 8.210 nan 0.000 0.494 226 E N 3.274 123.394 120.200 -0.133 0.000 2.209 226 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 226 E C 1.499 178.103 176.600 0.006 0.000 0.993 226 E CA 1.807 58.173 56.400 -0.056 0.000 0.819 226 E CB -0.165 29.535 29.700 0.000 0.000 0.745 226 E HN 0.615 nan 8.360 nan 0.000 0.477 227 T N -0.458 114.096 114.554 0.000 0.000 2.788 227 T HA -0.070 4.279 4.350 -0.000 0.000 0.268 227 T C 1.714 176.443 174.700 0.048 0.000 1.044 227 T CA 1.588 63.703 62.100 0.024 0.000 1.139 227 T CB -0.430 68.443 68.868 0.009 0.000 0.867 227 T HN 0.459 nan 8.240 nan 0.000 0.454 228 A N 1.218 124.062 122.820 0.040 0.000 1.929 228 A HA -0.000 4.319 4.320 -0.000 0.000 0.216 228 A C 2.331 180.004 177.584 0.149 0.000 1.176 228 A CA 1.017 53.109 52.037 0.091 0.000 0.628 228 A CB -0.328 18.713 19.000 0.068 0.000 0.816 228 A HN 0.420 nan 8.150 nan 0.000 0.444 229 R N -0.695 119.877 120.500 0.119 0.000 2.073 229 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 229 R C 2.071 178.504 176.300 0.222 0.000 1.134 229 R CA 1.230 57.400 56.100 0.115 0.000 0.952 229 R CB -0.527 29.860 30.300 0.145 0.000 0.850 229 R HN 0.408 nan 8.270 nan 0.000 0.433 230 L N 1.486 122.840 121.223 0.219 0.000 2.043 230 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 230 L C 2.336 179.360 176.870 0.256 0.000 1.075 230 L CA 1.789 56.788 54.840 0.264 0.000 0.752 230 L CB -0.692 41.459 42.059 0.153 0.000 0.891 230 L HN 0.198 nan 8.230 nan 0.000 0.432 231 R N -0.551 120.043 120.500 0.157 0.000 2.127 231 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 231 R C 2.153 178.514 176.300 0.101 0.000 1.134 231 R CA 2.047 58.219 56.100 0.119 0.000 0.975 231 R CB -0.134 30.222 30.300 0.093 0.000 0.865 231 R HN 0.637 nan 8.270 nan 0.000 0.447 232 T N -2.391 112.183 114.554 0.033 0.000 3.007 232 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 232 T C 1.282 175.950 174.700 -0.053 0.000 1.107 232 T CA 0.808 62.858 62.100 -0.083 0.000 1.118 232 T CB -0.277 68.418 68.868 -0.290 0.000 0.889 232 T HN 0.191 nan 8.240 nan 0.000 0.506 233 F N 1.682 121.688 119.950 0.092 0.000 2.769 233 F HA 0.310 4.837 4.527 -0.001 0.000 0.304 233 F C 2.168 178.036 175.800 0.113 0.000 1.158 233 F CA -0.276 57.760 58.000 0.058 0.000 1.398 233 F CB -0.352 38.521 39.000 -0.212 0.000 1.094 233 F HN 0.292 nan 8.300 nan 0.000 0.553 234 E N 1.353 121.696 120.200 0.239 0.000 2.070 234 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 234 E C 1.928 178.643 176.600 0.192 0.000 1.004 234 E CA 1.457 57.962 56.400 0.175 0.000 0.805 234 E CB -0.032 29.743 29.700 0.126 0.000 0.744 234 E HN 0.332 nan 8.360 nan 0.000 0.451 235 A N 0.688 123.663 122.820 0.258 0.000 2.415 235 A HA 0.034 4.354 4.320 -0.000 0.000 0.248 235 A C 0.182 177.927 177.584 0.267 0.000 1.299 235 A CA -0.631 51.554 52.037 0.247 0.000 0.899 235 A CB -0.523 18.620 19.000 0.240 0.000 0.997 235 A HN 0.523 nan 8.150 nan 0.000 0.506 236 W N 2.054 123.330 121.300 -0.040 0.000 2.264 236 W HA 0.161 4.821 4.660 -0.000 0.000 0.331 236 W C -2.779 173.633 176.519 -0.178 0.000 1.364 236 W CA -1.794 55.351 57.345 -0.334 0.000 1.253 236 W CB 0.517 29.851 29.460 -0.211 0.000 1.215 236 W HN 0.101 nan 8.180 nan 0.000 0.561 237 P HA -0.066 nan 4.420 nan 0.000 0.260 237 P C 0.670 177.700 177.300 -0.449 0.000 1.185 237 P CA 0.445 63.221 63.100 -0.540 0.000 0.763 237 P CB 0.455 31.762 31.700 -0.655 0.000 0.776 238 R N 3.138 123.519 120.500 -0.198 0.000 2.159 238 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 238 R C 1.670 177.895 176.300 -0.125 0.000 1.131 238 R CA 1.279 57.316 56.100 -0.105 0.000 0.982 238 R CB -1.130 29.134 30.300 -0.061 0.000 0.868 238 R HN 0.536 nan 8.270 nan 0.000 0.453 239 N N 0.694 119.293 118.700 -0.168 0.000 2.060 239 N HA -0.145 4.595 4.740 -0.000 0.000 0.195 239 N C 0.091 175.519 175.510 -0.138 0.000 1.028 239 N CA 0.832 53.794 53.050 -0.146 0.000 0.861 239 N CB -0.073 38.310 38.487 -0.173 0.000 1.029 239 N HN 0.081 nan 8.380 nan 0.000 0.428 240 L N 0.959 122.052 121.223 -0.217 0.000 2.453 240 L HA 0.052 4.391 4.340 -0.000 0.000 0.272 240 L C 1.459 178.316 176.870 -0.021 0.000 1.182 240 L CA -0.543 54.215 54.840 -0.137 0.000 0.858 240 L CB 0.659 42.559 42.059 -0.264 0.000 1.120 240 L HN 0.125 nan 8.230 nan 0.000 0.474 241 K N 1.281 121.685 120.400 0.006 0.000 2.097 241 K HA -0.076 4.243 4.320 -0.000 0.000 0.205 241 K C 0.400 177.000 176.600 0.000 0.000 1.050 241 K CA 0.977 57.272 56.287 0.013 0.000 0.938 241 K CB -0.184 32.336 32.500 0.033 0.000 0.718 241 K HN 0.520 nan 8.250 nan 0.000 0.442 242 Q N 1.812 121.603 119.800 -0.015 0.000 2.286 242 Q HA 0.068 4.407 4.340 -0.000 0.000 0.267 242 Q C -0.315 175.612 176.000 -0.121 0.000 1.028 242 Q CA 0.354 56.070 55.803 -0.145 0.000 0.901 242 Q CB 0.723 29.217 28.738 -0.407 0.000 1.183 242 Q HN -0.145 nan 8.270 nan 0.000 0.392 243 K N 3.972 124.236 120.400 -0.227 0.000 2.098 243 K HA 0.262 4.582 4.320 -0.000 0.000 0.261 243 K C -1.805 174.403 176.600 -0.655 0.000 0.987 243 K CA -2.370 53.734 56.287 -0.304 0.000 0.916 243 K CB 0.350 32.718 32.500 -0.220 0.000 1.039 243 K HN 0.209 nan 8.250 nan 0.000 0.455 244 P HA -0.196 nan 4.420 nan 0.000 0.217 244 P C 0.830 177.614 177.300 -0.860 0.000 1.158 244 P CA 1.693 64.033 63.100 -1.267 0.000 0.887 244 P CB 0.016 31.260 31.700 -0.760 0.000 0.792 245 H N -1.022 117.776 119.070 -0.454 0.000 2.319 245 H HA -0.171 4.385 4.556 -0.000 0.000 0.297 245 H C 2.243 177.392 175.328 -0.299 0.000 1.097 245 H CA 1.184 57.057 56.048 -0.291 0.000 1.285 245 H CB -0.304 29.356 29.762 -0.169 0.000 1.368 245 H HN 0.287 nan 8.280 nan 0.000 0.495 246 Q N 0.504 120.183 119.800 -0.202 0.000 2.050 246 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 246 Q C 2.460 178.264 176.000 -0.328 0.000 0.980 246 Q CA 1.278 56.951 55.803 -0.217 0.000 0.840 246 Q CB -0.067 28.550 28.738 -0.202 0.000 0.898 246 Q HN 0.440 nan 8.270 nan 0.000 0.424 247 L N 0.367 121.280 121.223 -0.517 0.000 2.017 247 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 247 L C 2.556 179.292 176.870 -0.223 0.000 1.073 247 L CA 1.119 55.692 54.840 -0.446 0.000 0.745 247 L CB -0.625 40.886 42.059 -0.915 0.000 0.894 247 L HN 0.221 nan 8.230 nan 0.000 0.432 248 A N -0.171 122.444 122.820 -0.341 0.000 1.933 248 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 248 A C 2.171 179.730 177.584 -0.042 0.000 1.175 248 A CA 1.689 53.701 52.037 -0.042 0.000 0.628 248 A CB -0.445 18.545 19.000 -0.017 0.000 0.814 248 A HN 0.453 nan 8.150 nan 0.000 0.444 249 E N -0.384 119.756 120.200 -0.100 0.000 2.204 249 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 249 E C 1.791 178.267 176.600 -0.207 0.000 0.989 249 E CA 0.712 57.094 56.400 -0.030 0.000 0.824 249 E CB -0.177 29.524 29.700 0.002 0.000 0.756 249 E HN 0.603 nan 8.360 nan 0.000 0.477 250 A N 0.012 122.488 122.820 -0.574 0.000 2.259 250 A HA 0.296 4.616 4.320 -0.000 0.000 0.208 250 A C 1.606 178.824 177.584 -0.611 0.000 1.201 250 A CA 0.710 51.994 52.037 -1.255 0.000 0.824 250 A CB -0.313 18.134 19.000 -0.923 0.000 0.838 250 A HN 0.311 nan 8.150 nan 0.000 0.485 251 G N -1.911 106.789 108.800 -0.166 0.000 2.157 251 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.239 251 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.239 251 G C -0.003 174.853 174.900 -0.074 0.000 0.982 251 G CA 0.127 45.173 45.100 -0.090 0.000 0.650 251 G HN 0.388 nan 8.290 nan 0.000 0.527 252 F N 0.241 120.245 119.950 0.090 0.000 2.399 252 F HA 0.729 5.256 4.527 -0.000 0.000 0.328 252 F C 0.664 176.557 175.800 0.155 0.000 1.084 252 F CA -0.990 57.031 58.000 0.035 0.000 1.053 252 F CB 1.038 40.013 39.000 -0.042 0.000 1.209 252 F HN 0.164 nan 8.300 nan 0.000 0.502 253 F N 0.497 120.488 119.950 0.067 0.000 2.576 253 F HA 0.506 5.033 4.527 -0.000 0.000 0.313 253 F C -1.403 174.078 175.800 -0.531 0.000 1.078 253 F CA -1.719 56.052 58.000 -0.382 0.000 0.921 253 F CB 0.489 39.052 39.000 -0.729 0.000 1.232 253 F HN 0.360 nan 8.300 nan 0.000 0.459 254 Y N 2.298 121.952 120.300 -1.076 0.000 2.377 254 Y HA 0.241 4.791 4.550 -0.001 0.000 0.330 254 Y C 1.341 177.040 175.900 -0.335 0.000 1.108 254 Y CA -0.221 57.415 58.100 -0.774 0.000 1.308 254 Y CB 1.357 39.271 38.460 -0.910 0.000 1.216 254 Y HN 0.914 nan 8.280 nan 0.000 0.518 255 T N 4.430 118.733 114.554 -0.418 0.000 3.035 255 T HA 0.071 4.420 4.350 -0.000 0.000 0.268 255 T C 1.389 175.711 174.700 -0.631 0.000 1.109 255 T CA 1.373 63.229 62.100 -0.407 0.000 1.119 255 T CB -0.589 68.134 68.868 -0.242 0.000 0.900 255 T HN 1.103 nan 8.240 nan 0.000 0.503 256 G N 0.490 108.385 108.800 -1.507 0.000 2.176 256 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 256 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 256 G C 0.122 174.671 174.900 -0.586 0.000 0.979 256 G CA 0.057 44.464 45.100 -1.155 0.000 0.641 256 G HN 0.540 nan 8.290 nan 0.000 0.530 257 V N 0.428 120.091 119.914 -0.418 0.000 2.531 257 V HA 0.766 4.885 4.120 -0.000 0.000 0.301 257 V C 1.458 177.609 176.094 0.095 0.000 1.034 257 V CA 0.253 62.501 62.300 -0.086 0.000 0.865 257 V CB 0.826 32.603 31.823 -0.076 0.000 0.995 257 V HN 1.869 nan 8.190 nan 0.000 0.424 258 G N 4.806 113.668 108.800 0.103 0.000 2.672 258 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.324 258 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.324 258 G C 0.345 175.318 174.900 0.122 0.000 1.286 258 G CA 0.852 45.998 45.100 0.076 0.000 1.004 258 G HN 1.115 nan 8.290 nan 0.000 0.548 259 D N 0.495 120.961 120.400 0.111 0.000 2.623 259 D HA 0.231 4.871 4.640 -0.000 0.000 0.252 259 D C 0.687 177.283 176.300 0.493 0.000 1.294 259 D CA -0.326 53.757 54.000 0.139 0.000 0.824 259 D CB -0.230 40.586 40.800 0.026 0.000 1.070 259 D HN 0.625 nan 8.370 nan 0.000 0.487 260 R N 0.348 121.084 120.500 0.394 0.000 2.340 260 R HA 0.500 4.840 4.340 -0.000 0.000 0.300 260 R C 0.123 176.578 176.300 0.257 0.000 1.069 260 R CA -0.556 55.688 56.100 0.240 0.000 0.984 260 R CB 1.672 32.016 30.300 0.073 0.000 1.003 260 R HN 0.118 nan 8.270 nan 0.000 0.459 261 V N -0.200 119.766 119.914 0.088 0.000 2.962 261 V HA 0.683 4.803 4.120 -0.000 0.000 0.313 261 V C -0.604 175.313 176.094 -0.296 0.000 1.099 261 V CA -1.276 60.947 62.300 -0.127 0.000 0.971 261 V CB 2.477 34.224 31.823 -0.127 0.000 1.028 261 V HN 0.631 nan 8.190 nan 0.000 0.430 262 R N 1.197 121.340 120.500 -0.594 0.000 2.807 262 R HA 0.621 4.961 4.340 -0.000 0.000 0.276 262 R C -1.056 175.078 176.300 -0.277 0.000 0.979 262 R CA -0.361 55.431 56.100 -0.514 0.000 0.928 262 R CB 1.793 31.570 30.300 -0.871 0.000 1.191 262 R HN 1.016 nan 8.270 nan 0.000 0.471 263 C N 3.956 123.341 119.300 0.142 0.000 2.369 263 C HA 0.286 4.746 4.460 -0.000 0.000 0.358 263 C C 2.105 177.314 174.990 0.366 0.000 1.274 263 C CA -0.816 58.323 59.018 0.201 0.000 1.935 263 C CB -1.291 26.561 27.740 0.188 0.000 2.431 263 C HN 0.879 nan 8.230 nan 0.000 0.545 264 F N 4.274 124.464 119.950 0.399 0.000 2.216 264 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 264 F C 2.095 178.113 175.800 0.365 0.000 1.085 264 F CA 1.869 60.165 58.000 0.493 0.000 1.326 264 F CB -0.781 38.370 39.000 0.252 0.000 1.027 264 F HN 0.569 nan 8.300 nan 0.000 0.497 265 S N 0.370 115.492 115.700 -0.965 0.000 2.325 265 S HA -0.173 4.297 4.470 -0.000 0.000 0.214 265 S C 2.231 176.819 174.600 -0.020 0.000 1.031 265 S CA 1.240 59.061 58.200 -0.632 0.000 0.972 265 S CB -1.054 61.664 63.200 -0.803 0.000 0.908 265 S HN 0.690 nan 8.310 nan 0.000 0.453 266 C N 0.382 119.719 119.300 0.061 0.000 2.594 266 C HA 0.626 5.086 4.460 -0.000 0.000 0.265 266 C C 2.067 177.185 174.990 0.214 0.000 1.351 266 C CA 0.102 59.219 59.018 0.166 0.000 1.744 266 C CB -0.947 26.903 27.740 0.184 0.000 1.890 266 C HN 0.956 nan 8.230 nan 0.000 0.551 267 G N 0.483 109.462 108.800 0.299 0.000 2.184 267 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.264 267 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.264 267 G C 0.499 175.576 174.900 0.295 0.000 0.975 267 G CA 0.377 45.728 45.100 0.418 0.000 0.642 267 G HN 1.248 nan 8.290 nan 0.000 0.536 268 G N -0.085 108.864 108.800 0.249 0.000 2.491 268 G HA2 0.628 4.588 3.960 -0.000 0.000 0.242 268 G HA3 0.628 4.588 3.960 -0.000 0.000 0.242 268 G C 0.465 175.447 174.900 0.138 0.000 1.266 268 G CA 0.508 45.726 45.100 0.197 0.000 0.844 268 G HN 1.308 nan 8.290 nan 0.000 0.571 269 G N -0.007 108.819 108.800 0.045 0.000 2.461 269 G HA2 0.589 4.548 3.960 -0.000 0.000 0.323 269 G HA3 0.589 4.548 3.960 -0.000 0.000 0.323 269 G C -0.721 174.098 174.900 -0.133 0.000 1.229 269 G CA -0.647 44.423 45.100 -0.049 0.000 0.941 269 G HN 0.594 nan 8.290 nan 0.000 0.477 270 L N 2.045 123.141 121.223 -0.212 0.000 2.354 270 L HA 0.775 5.115 4.340 -0.000 0.000 0.269 270 L C 0.248 176.937 176.870 -0.302 0.000 1.005 270 L CA -0.887 53.731 54.840 -0.370 0.000 0.819 270 L CB 2.324 44.051 42.059 -0.552 0.000 1.311 270 L HN 0.760 nan 8.230 nan 0.000 0.423 271 M N -0.671 118.674 119.600 -0.426 0.000 3.213 271 M HA 0.549 5.028 4.480 -0.000 0.000 0.278 271 M C -1.399 174.683 176.300 -0.364 0.000 1.332 271 M CA -0.669 54.485 55.300 -0.243 0.000 0.810 271 M CB 1.920 34.458 32.600 -0.104 0.000 1.676 271 M HN 0.376 nan 8.290 nan 0.000 0.463 272 D N 0.506 120.834 120.400 -0.120 0.000 2.735 272 D HA -0.160 4.479 4.640 -0.000 0.000 0.235 272 D C -1.686 174.558 176.300 -0.093 0.000 1.175 272 D CA 1.191 55.142 54.000 -0.081 0.000 0.683 272 D CB -1.165 39.568 40.800 -0.112 0.000 1.008 272 D HN 0.580 nan 8.370 nan 0.000 0.416 273 W N 1.031 122.331 121.300 0.000 0.000 2.210 273 W HA 0.167 4.827 4.660 -0.000 0.000 0.330 273 W C 1.352 177.887 176.519 0.027 0.000 1.334 273 W CA -0.258 57.105 57.345 0.030 0.000 1.227 273 W CB 0.377 29.875 29.460 0.064 0.000 1.178 273 W HN -0.064 nan 8.180 nan 0.000 0.560 274 N N 2.568 121.416 118.700 0.247 0.000 2.492 274 N HA 0.031 4.771 4.740 -0.000 0.000 0.289 274 N C 0.723 176.342 175.510 0.183 0.000 1.133 274 N CA -0.420 52.728 53.050 0.163 0.000 0.961 274 N CB 1.007 39.562 38.487 0.114 0.000 1.186 274 N HN 0.413 nan 8.380 nan 0.000 0.493 275 D N 0.521 120.993 120.400 0.120 0.000 2.170 275 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 275 D C 0.527 176.892 176.300 0.107 0.000 1.004 275 D CA 1.564 55.622 54.000 0.098 0.000 0.860 275 D CB 0.067 40.905 40.800 0.063 0.000 0.931 275 D HN 0.480 nan 8.370 nan 0.000 0.448 276 N N 1.050 119.817 118.700 0.113 0.000 2.268 276 N HA -0.015 4.725 4.740 -0.000 0.000 0.204 276 N C -0.435 175.167 175.510 0.153 0.000 1.124 276 N CA 0.047 53.164 53.050 0.112 0.000 0.838 276 N CB 0.378 38.916 38.487 0.085 0.000 0.994 276 N HN 0.154 nan 8.380 nan 0.000 0.489 277 D N 1.612 122.141 120.400 0.216 0.000 2.414 277 D HA 0.095 4.735 4.640 -0.000 0.000 0.242 277 D C 0.207 176.694 176.300 0.311 0.000 1.129 277 D CA 0.616 54.799 54.000 0.305 0.000 0.885 277 D CB 1.093 42.192 40.800 0.498 0.000 1.198 277 D HN 0.084 nan 8.370 nan 0.000 0.437 278 E N 2.408 122.802 120.200 0.323 0.000 2.145 278 E HA 0.179 4.528 4.350 -0.000 0.000 0.270 278 E C -1.651 175.207 176.600 0.430 0.000 0.906 278 E CA -1.792 54.790 56.400 0.305 0.000 0.761 278 E CB 1.954 31.824 29.700 0.283 0.000 1.116 278 E HN 0.109 nan 8.360 nan 0.000 0.408 279 P HA -0.218 nan 4.420 nan 0.000 0.215 279 P C 0.621 178.263 177.300 0.569 0.000 1.163 279 P CA 1.418 64.775 63.100 0.427 0.000 0.894 279 P CB 0.122 31.851 31.700 0.048 0.000 0.791 280 W N 0.162 121.704 121.300 0.403 0.000 2.358 280 W HA -0.138 4.521 4.660 -0.000 0.000 0.303 280 W C 2.486 179.286 176.519 0.468 0.000 1.208 280 W CA 0.736 58.313 57.345 0.386 0.000 1.274 280 W CB -0.458 29.124 29.460 0.203 0.000 1.138 280 W HN 0.041 nan 8.180 nan 0.000 0.515 281 E N -0.257 120.336 120.200 0.654 0.000 2.051 281 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 281 E C 2.160 178.962 176.600 0.335 0.000 0.991 281 E CA 1.009 57.655 56.400 0.411 0.000 0.799 281 E CB -0.386 29.474 29.700 0.267 0.000 0.748 281 E HN 0.272 nan 8.360 nan 0.000 0.449 282 Q N -0.057 119.987 119.800 0.406 0.000 2.124 282 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 282 Q C 1.955 178.264 176.000 0.514 0.000 0.977 282 Q CA 1.325 57.345 55.803 0.363 0.000 0.850 282 Q CB -0.479 28.440 28.738 0.301 0.000 0.901 282 Q HN 0.565 nan 8.270 nan 0.000 0.429 283 H N -0.016 119.389 119.070 0.559 0.000 2.293 283 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 283 H C 1.901 177.470 175.328 0.401 0.000 1.082 283 H CA 1.164 57.560 56.048 0.579 0.000 1.308 283 H CB 0.308 30.396 29.762 0.544 0.000 1.375 283 H HN 0.291 nan 8.280 nan 0.000 0.495 284 A N 1.341 124.458 122.820 0.494 0.000 1.969 284 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 284 A C 2.387 180.042 177.584 0.119 0.000 1.169 284 A CA 1.012 53.206 52.037 0.261 0.000 0.635 284 A CB -0.582 18.576 19.000 0.263 0.000 0.810 284 A HN 0.496 nan 8.150 nan 0.000 0.445 285 L N -1.622 119.635 121.223 0.056 0.000 2.005 285 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 285 L C 2.143 178.892 176.870 -0.202 0.000 1.072 285 L CA 1.994 56.719 54.840 -0.193 0.000 0.744 285 L CB -0.824 40.989 42.059 -0.410 0.000 0.895 285 L HN 0.694 nan 8.230 nan 0.000 0.433 286 W N -0.326 121.045 121.300 0.118 0.000 2.737 286 W HA 0.103 4.763 4.660 -0.001 0.000 0.262 286 W C 0.969 177.566 176.519 0.129 0.000 1.282 286 W CA -0.232 57.170 57.345 0.096 0.000 1.386 286 W CB 0.201 29.700 29.460 0.065 0.000 1.099 286 W HN 0.001 nan 8.180 nan 0.000 0.621 287 L N 1.031 122.492 121.223 0.397 0.000 2.960 287 L HA 0.190 4.530 4.340 -0.000 0.000 0.274 287 L C 1.747 178.741 176.870 0.207 0.000 1.327 287 L CA -0.142 54.891 54.840 0.321 0.000 0.860 287 L CB 0.043 42.368 42.059 0.442 0.000 1.239 287 L HN -0.123 nan 8.230 nan 0.000 0.551 288 S N -1.147 114.639 115.700 0.143 0.000 2.465 288 S HA -0.171 4.299 4.470 -0.000 0.000 0.241 288 S C 1.521 176.151 174.600 0.050 0.000 1.000 288 S CA 0.827 59.073 58.200 0.076 0.000 0.964 288 S CB -0.038 63.186 63.200 0.039 0.000 0.763 288 S HN 0.506 nan 8.310 nan 0.000 0.512 289 Q N 0.266 120.105 119.800 0.065 0.000 2.403 289 Q HA 0.246 4.586 4.340 -0.000 0.000 0.203 289 Q C 0.761 176.776 176.000 0.025 0.000 0.932 289 Q CA -0.073 55.755 55.803 0.042 0.000 0.945 289 Q CB -0.902 27.871 28.738 0.058 0.000 1.045 289 Q HN 0.684 nan 8.270 nan 0.000 0.511 290 C N 2.636 121.955 119.300 0.032 0.000 2.590 290 C HA 0.034 4.494 4.460 -0.000 0.000 0.411 290 C C 1.803 176.754 174.990 -0.066 0.000 1.420 290 C CA -0.393 58.626 59.018 0.003 0.000 1.643 290 C CB 0.041 27.767 27.740 -0.023 0.000 2.528 290 C HN 0.347 nan 8.230 nan 0.000 0.606 291 R N 3.498 123.921 120.500 -0.129 0.000 2.115 291 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 291 R C 1.668 177.883 176.300 -0.141 0.000 1.111 291 R CA 1.333 57.273 56.100 -0.267 0.000 0.976 291 R CB -0.825 29.024 30.300 -0.751 0.000 0.870 291 R HN 0.902 nan 8.270 nan 0.000 0.445 292 F N 1.083 120.910 119.950 -0.206 0.000 2.146 292 F HA -0.128 4.399 4.527 -0.001 0.000 0.298 292 F C 2.131 177.922 175.800 -0.016 0.000 1.096 292 F CA 0.839 58.796 58.000 -0.072 0.000 1.275 292 F CB -0.176 38.780 39.000 -0.073 0.000 1.008 292 F HN -0.297 nan 8.300 nan 0.000 0.480 293 V N 0.465 120.337 119.914 -0.070 0.000 2.295 293 V HA -0.305 3.814 4.120 -0.000 0.000 0.246 293 V C 2.357 178.306 176.094 -0.241 0.000 1.049 293 V CA 2.160 64.373 62.300 -0.144 0.000 1.024 293 V CB -0.701 31.059 31.823 -0.104 0.000 0.648 293 V HN 0.226 nan 8.190 nan 0.000 0.447 294 K N -0.338 119.962 120.400 -0.167 0.000 2.063 294 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 294 K C 2.097 178.578 176.600 -0.198 0.000 1.048 294 K CA 1.674 57.868 56.287 -0.155 0.000 0.928 294 K CB -0.420 32.008 32.500 -0.121 0.000 0.713 294 K HN 0.292 nan 8.250 nan 0.000 0.442 295 L N 0.635 121.727 121.223 -0.218 0.000 1.994 295 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 295 L C 2.041 178.733 176.870 -0.297 0.000 1.071 295 L CA 1.781 56.494 54.840 -0.212 0.000 0.745 295 L CB -0.250 41.717 42.059 -0.152 0.000 0.892 295 L HN 0.147 nan 8.230 nan 0.000 0.431 296 M N -0.838 118.479 119.600 -0.472 0.000 2.193 296 M HA -0.034 4.445 4.480 -0.000 0.000 0.265 296 M C 1.999 177.923 176.300 -0.627 0.000 1.071 296 M CA 1.445 56.416 55.300 -0.549 0.000 1.140 296 M CB -1.039 31.144 32.600 -0.696 0.000 1.369 296 M HN 0.172 nan 8.290 nan 0.000 0.423 297 K N -0.177 119.778 120.400 -0.741 0.000 2.308 297 K HA 0.358 4.678 4.320 -0.000 0.000 0.197 297 K C 0.824 177.192 176.600 -0.387 0.000 1.049 297 K CA 0.761 56.590 56.287 -0.765 0.000 0.991 297 K CB 0.096 31.919 32.500 -1.129 0.000 0.836 297 K HN 0.430 nan 8.250 nan 0.000 0.500 298 G N 1.776 110.420 108.800 -0.260 0.000 2.690 298 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 298 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 298 G C 0.262 175.128 174.900 -0.057 0.000 1.277 298 G CA -0.002 45.016 45.100 -0.138 0.000 0.799 298 G HN 0.092 nan 8.290 nan 0.000 0.613 299 Q N -0.124 119.647 119.800 -0.048 0.000 2.084 299 Q HA 0.060 4.399 4.340 -0.000 0.000 0.202 299 Q C 2.807 178.798 176.000 -0.014 0.000 0.978 299 Q CA 2.486 58.272 55.803 -0.028 0.000 0.844 299 Q CB -0.270 28.448 28.738 -0.034 0.000 0.898 299 Q HN 0.682 nan 8.270 nan 0.000 0.426 300 L N -0.803 120.414 121.223 -0.011 0.000 2.012 300 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 300 L C 2.238 179.109 176.870 0.002 0.000 1.073 300 L CA 1.744 56.578 54.840 -0.010 0.000 0.748 300 L CB -0.732 41.322 42.059 -0.009 0.000 0.891 300 L HN 0.345 nan 8.230 nan 0.000 0.431 301 Y N 0.873 121.114 120.300 -0.099 0.000 2.128 301 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 301 Y C 2.459 178.310 175.900 -0.081 0.000 1.154 301 Y CA 1.616 59.655 58.100 -0.103 0.000 1.149 301 Y CB -0.214 38.151 38.460 -0.159 0.000 0.976 301 Y HN -0.004 nan 8.280 nan 0.000 0.505 302 I N 0.278 120.844 120.570 -0.006 0.000 2.194 302 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 302 I C 1.883 177.918 176.117 -0.135 0.000 1.093 302 I CA 1.704 62.962 61.300 -0.070 0.000 1.355 302 I CB -0.484 37.517 38.000 0.001 0.000 1.046 302 I HN 0.300 nan 8.210 nan 0.000 0.413 303 D N 0.354 120.692 120.400 -0.104 0.000 2.097 303 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 303 D C 2.239 178.459 176.300 -0.133 0.000 0.984 303 D CA 1.633 55.575 54.000 -0.097 0.000 0.826 303 D CB -0.530 40.231 40.800 -0.065 0.000 0.973 303 D HN 0.251 nan 8.370 nan 0.000 0.460 304 T N 0.907 115.364 114.554 -0.161 0.000 2.720 304 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 304 T C 2.263 176.828 174.700 -0.225 0.000 1.037 304 T CA 0.716 62.712 62.100 -0.172 0.000 1.144 304 T CB -0.432 68.339 68.868 -0.162 0.000 0.864 304 T HN -0.045 nan 8.240 nan 0.000 0.444 305 V N 1.726 121.427 119.914 -0.356 0.000 2.282 305 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 305 V C 2.825 178.793 176.094 -0.211 0.000 1.057 305 V CA 1.858 63.958 62.300 -0.334 0.000 1.032 305 V CB -1.098 30.465 31.823 -0.433 0.000 0.645 305 V HN 0.568 nan 8.190 nan 0.000 0.447 306 A N -0.774 121.934 122.820 -0.187 0.000 2.172 306 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 306 A C 2.132 179.641 177.584 -0.125 0.000 1.154 306 A CA 1.578 53.522 52.037 -0.156 0.000 0.701 306 A CB -0.407 18.514 19.000 -0.131 0.000 0.789 306 A HN 0.602 nan 8.150 nan 0.000 0.465 307 A N -0.686 122.065 122.820 -0.115 0.000 2.267 307 A HA 0.226 4.546 4.320 -0.000 0.000 0.213 307 A C 0.889 178.426 177.584 -0.078 0.000 1.192 307 A CA -0.117 51.868 52.037 -0.087 0.000 0.851 307 A CB -0.025 18.929 19.000 -0.077 0.000 0.881 307 A HN 0.397 nan 8.150 nan 0.000 0.494 308 K N 0.925 121.270 120.400 -0.090 0.000 2.383 308 K HA 0.196 4.516 4.320 -0.000 0.000 0.286 308 K C -1.951 174.612 176.600 -0.061 0.000 1.051 308 K CA -1.598 54.648 56.287 -0.069 0.000 0.974 308 K CB 0.797 33.254 32.500 -0.071 0.000 0.968 308 K HN -0.008 nan 8.250 nan 0.000 0.475 309 P HA -0.307 nan 4.420 nan 0.000 0.216 309 P C 1.388 178.667 177.300 -0.035 0.000 1.167 309 P CA 0.879 63.958 63.100 -0.035 0.000 0.914 309 P CB 0.161 31.847 31.700 -0.023 0.000 0.793 310 V N -0.742 119.156 119.914 -0.026 0.000 2.332 310 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 310 V C 2.107 178.178 176.094 -0.037 0.000 1.055 310 V CA 1.845 64.134 62.300 -0.018 0.000 1.038 310 V CB -1.077 30.745 31.823 -0.002 0.000 0.651 310 V HN 0.003 nan 8.190 nan 0.000 0.450 311 L N -0.113 121.072 121.223 -0.065 0.000 2.131 311 L HA 0.027 4.366 4.340 -0.000 0.000 0.206 311 L C 2.821 179.594 176.870 -0.161 0.000 1.087 311 L CA 1.283 56.051 54.840 -0.120 0.000 0.767 311 L CB -0.983 40.994 42.059 -0.137 0.000 0.917 311 L HN 0.408 nan 8.230 nan 0.000 0.441 312 A N 0.424 123.172 122.820 -0.121 0.000 1.908 312 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 312 A C 2.178 179.708 177.584 -0.090 0.000 1.181 312 A CA 1.690 53.660 52.037 -0.113 0.000 0.627 312 A CB -0.394 18.559 19.000 -0.079 0.000 0.818 312 A HN 0.465 nan 8.150 nan 0.000 0.445 313 E N -0.751 119.414 120.200 -0.059 0.000 2.107 313 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 313 E C 2.044 178.634 176.600 -0.016 0.000 0.982 313 E CA 0.953 57.337 56.400 -0.028 0.000 0.809 313 E CB -0.176 29.517 29.700 -0.012 0.000 0.756 313 E HN 0.808 nan 8.360 nan 0.000 0.459 314 E N 1.613 121.792 120.200 -0.035 0.000 2.058 314 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 314 E C 2.090 178.694 176.600 0.007 0.000 0.997 314 E CA 1.167 57.575 56.400 0.012 0.000 0.801 314 E CB 0.071 29.760 29.700 -0.019 0.000 0.746 314 E HN 0.024 nan 8.360 nan 0.000 0.450 315 K N 0.109 120.366 120.400 -0.238 0.000 2.148 315 K HA -0.131 4.188 4.320 -0.000 0.000 0.204 315 K C 2.038 178.640 176.600 0.003 0.000 1.050 315 K CA 1.013 57.101 56.287 -0.332 0.000 0.942 315 K CB 0.164 32.382 32.500 -0.469 0.000 0.724 315 K HN 0.016 nan 8.250 nan 0.000 0.446 316 E N 0.947 121.145 120.200 -0.003 0.000 2.152 316 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 316 E C 1.657 178.298 176.600 0.069 0.000 0.983 316 E CA 0.975 57.394 56.400 0.031 0.000 0.818 316 E CB 0.145 29.849 29.700 0.006 0.000 0.758 316 E HN 0.402 nan 8.360 nan 0.000 0.467 317 E N 0.298 120.551 120.200 0.089 0.000 2.058 317 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 317 E C 1.017 177.678 176.600 0.102 0.000 0.997 317 E CA 0.900 57.354 56.400 0.090 0.000 0.801 317 E CB 0.112 29.870 29.700 0.097 0.000 0.746 317 E HN -0.086 nan 8.360 nan 0.000 0.450 318 S N 0.000 115.802 115.700 0.170 0.000 2.498 318 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 318 S CA 0.000 58.272 58.200 0.120 0.000 1.107 318 S CB 0.000 63.221 63.200 0.036 0.000 0.593 318 S HN 0.000 nan 8.310 nan 0.000 0.517