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_E 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 0.000 176.043 175.900 0.239 0.000 1.272 216 Y CA 0.000 58.197 58.100 0.162 0.000 1.940 216 Y CB 0.000 38.536 38.460 0.127 0.000 1.050 217 F N 7.718 127.412 119.950 -0.426 0.000 3.692 217 F HA 0.486 5.013 4.527 -0.000 0.000 0.410 217 F C -2.742 172.845 175.800 -0.356 0.000 1.124 217 F CA -1.674 56.093 58.000 -0.389 0.000 1.474 217 F CB 0.600 39.511 39.000 -0.147 0.000 2.346 217 F HN 0.346 nan 8.300 nan 0.000 0.789 218 P HA 0.000 nan 4.420 nan 0.000 0.266 218 P C 0.406 177.769 177.300 0.104 0.000 1.180 218 P CA 0.420 63.462 63.100 -0.097 0.000 0.765 218 P CB 0.827 32.583 31.700 0.093 0.000 0.806 219 Q N 1.132 120.981 119.800 0.081 0.000 2.269 219 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 219 Q C -0.451 175.533 176.000 -0.027 0.000 0.946 219 Q CA 1.408 57.280 55.803 0.114 0.000 0.877 219 Q CB 0.093 28.983 28.738 0.253 0.000 0.963 219 Q HN 0.506 nan 8.270 nan 0.000 0.472 220 Y N -1.074 119.266 120.300 0.067 0.000 2.535 220 Y HA 0.343 4.893 4.550 -0.000 0.000 0.351 220 Y C -2.086 173.778 175.900 -0.060 0.000 1.050 220 Y CA -2.574 55.452 58.100 -0.123 0.000 1.168 220 Y CB 1.443 39.697 38.460 -0.344 0.000 1.116 220 Y HN 0.115 nan 8.280 nan 0.000 0.654 221 P HA -0.241 nan 4.420 nan 0.000 0.219 221 P C 1.160 178.443 177.300 -0.029 0.000 1.144 221 P CA 1.631 64.745 63.100 0.023 0.000 0.806 221 P CB 0.347 31.991 31.700 -0.093 0.000 0.771 222 E N -1.554 118.552 120.200 -0.156 0.000 2.463 222 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 222 E C 0.650 177.299 176.600 0.080 0.000 1.083 222 E CA 0.615 56.940 56.400 -0.125 0.000 0.872 222 E CB -0.786 28.788 29.700 -0.210 0.000 0.966 222 E HN 0.489 nan 8.360 nan 0.000 0.491 223 Y N -0.644 119.593 120.300 -0.105 0.000 2.527 223 Y HA 0.382 4.932 4.550 -0.000 0.000 0.247 223 Y C 2.256 177.725 175.900 -0.717 0.000 1.138 223 Y CA -0.210 57.695 58.100 -0.326 0.000 1.228 223 Y CB 0.663 38.984 38.460 -0.232 0.000 1.252 223 Y HN 0.141 nan 8.280 nan 0.000 0.531 224 A N 0.887 123.484 122.820 -0.372 0.000 2.148 224 A HA -0.167 4.153 4.320 -0.000 0.000 0.222 224 A C 0.818 178.257 177.584 -0.241 0.000 1.161 224 A CA 1.137 52.971 52.037 -0.339 0.000 0.662 224 A CB -0.590 18.422 19.000 0.019 0.000 0.799 224 A HN 0.228 nan 8.150 nan 0.000 0.466 225 I N 0.004 120.471 120.570 -0.173 0.000 2.330 225 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 225 I C 1.196 177.238 176.117 -0.126 0.000 1.001 225 I CA -0.242 61.001 61.300 -0.095 0.000 1.193 225 I CB 0.909 38.888 38.000 -0.036 0.000 1.345 225 I HN 0.474 nan 8.210 nan 0.000 0.461 226 E N 3.888 124.029 120.200 -0.098 0.000 2.077 226 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 226 E C 1.136 177.698 176.600 -0.063 0.000 0.989 226 E CA 1.844 58.193 56.400 -0.086 0.000 0.800 226 E CB 0.486 30.173 29.700 -0.021 0.000 0.746 226 E HN 0.696 nan 8.360 nan 0.000 0.452 227 T N 0.726 115.258 114.554 -0.037 0.000 2.721 227 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 227 T C 1.836 176.517 174.700 -0.032 0.000 1.038 227 T CA 1.497 63.583 62.100 -0.024 0.000 1.145 227 T CB -0.301 68.559 68.868 -0.014 0.000 0.858 227 T HN 0.326 nan 8.240 nan 0.000 0.459 228 A N 0.961 123.752 122.820 -0.048 0.000 2.119 228 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 228 A C 2.360 179.850 177.584 -0.157 0.000 1.152 228 A CA 0.631 52.636 52.037 -0.053 0.000 0.708 228 A CB -0.277 18.726 19.000 0.005 0.000 0.805 228 A HN 0.378 nan 8.150 nan 0.000 0.460 229 R N -0.788 119.590 120.500 -0.203 0.000 2.173 229 R HA 0.180 4.520 4.340 -0.000 0.000 0.208 229 R C 1.760 178.068 176.300 0.014 0.000 1.035 229 R CA 0.533 56.478 56.100 -0.258 0.000 1.004 229 R CB -0.303 29.877 30.300 -0.200 0.000 0.917 229 R HN 0.462 nan 8.270 nan 0.000 0.462 230 L N 0.530 121.767 121.223 0.024 0.000 2.012 230 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 230 L C 2.672 179.624 176.870 0.137 0.000 1.073 230 L CA 1.452 56.343 54.840 0.085 0.000 0.748 230 L CB -0.469 41.601 42.059 0.019 0.000 0.891 230 L HN 0.145 nan 8.230 nan 0.000 0.431 231 R N 0.181 120.713 120.500 0.053 0.000 2.276 231 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 231 R C 1.942 178.273 176.300 0.051 0.000 1.161 231 R CA 1.796 57.922 56.100 0.044 0.000 1.007 231 R CB -0.300 30.006 30.300 0.010 0.000 0.867 231 R HN 0.561 nan 8.270 nan 0.000 0.472 232 T N -2.919 111.654 114.554 0.032 0.000 3.081 232 T HA 0.060 4.410 4.350 -0.000 0.000 0.255 232 T C 0.396 175.062 174.700 -0.058 0.000 1.113 232 T CA -0.075 61.990 62.100 -0.058 0.000 1.082 232 T CB -0.022 68.734 68.868 -0.186 0.000 0.939 232 T HN 0.057 nan 8.240 nan 0.000 0.506 233 F N 2.268 122.276 119.950 0.098 0.000 2.425 233 F HA 0.508 5.035 4.527 -0.000 0.000 0.354 233 F C 1.098 177.002 175.800 0.174 0.000 1.162 233 F CA -0.923 57.168 58.000 0.151 0.000 1.250 233 F CB 0.555 39.496 39.000 -0.098 0.000 1.579 233 F HN 0.177 nan 8.300 nan 0.000 0.589 234 E N 1.027 121.429 120.200 0.337 0.000 2.444 234 E HA 0.172 4.522 4.350 -0.000 0.000 0.203 234 E C 1.964 178.711 176.600 0.245 0.000 0.847 234 E CA 0.373 56.914 56.400 0.236 0.000 1.142 234 E CB 0.082 29.874 29.700 0.153 0.000 1.125 234 E HN 0.449 nan 8.360 nan 0.000 0.521 235 A N 1.426 124.435 122.820 0.315 0.000 2.209 235 A HA -0.086 4.234 4.320 -0.000 0.000 0.212 235 A C 0.416 178.190 177.584 0.316 0.000 1.158 235 A CA -0.189 52.032 52.037 0.307 0.000 0.742 235 A CB -0.591 18.604 19.000 0.325 0.000 0.790 235 A HN 0.455 nan 8.150 nan 0.000 0.472 236 W N 2.319 123.662 121.300 0.071 0.000 2.692 236 W HA 0.162 4.822 4.660 -0.000 0.000 0.339 236 W C -2.734 173.687 176.519 -0.163 0.000 1.415 236 W CA -2.122 55.007 57.345 -0.360 0.000 1.389 236 W CB 0.059 29.405 29.460 -0.191 0.000 1.492 236 W HN 0.109 nan 8.180 nan 0.000 0.545 237 P HA -0.182 nan 4.420 nan 0.000 0.253 237 P C 0.860 177.892 177.300 -0.448 0.000 1.159 237 P CA 0.862 63.657 63.100 -0.509 0.000 0.779 237 P CB 0.164 31.526 31.700 -0.563 0.000 0.745 238 R N 3.250 123.664 120.500 -0.143 0.000 2.193 238 R HA -0.205 4.135 4.340 -0.000 0.000 0.229 238 R C 1.504 177.775 176.300 -0.049 0.000 1.110 238 R CA 1.459 57.551 56.100 -0.015 0.000 0.988 238 R CB -0.738 29.573 30.300 0.018 0.000 0.871 238 R HN 0.251 nan 8.270 nan 0.000 0.458 239 N N 0.522 119.158 118.700 -0.106 0.000 2.166 239 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 239 N C -0.239 175.225 175.510 -0.076 0.000 1.019 239 N CA 0.614 53.615 53.050 -0.082 0.000 0.856 239 N CB -0.060 38.372 38.487 -0.093 0.000 0.993 239 N HN 0.069 nan 8.380 nan 0.000 0.426 240 L N 1.637 122.778 121.223 -0.136 0.000 2.525 240 L HA -0.015 4.325 4.340 -0.000 0.000 0.278 240 L C 1.581 178.464 176.870 0.020 0.000 1.218 240 L CA 0.422 55.214 54.840 -0.081 0.000 0.878 240 L CB 0.332 42.275 42.059 -0.195 0.000 1.127 240 L HN 0.073 nan 8.230 nan 0.000 0.492 241 K N 1.238 121.658 120.400 0.033 0.000 2.211 241 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 241 K C 0.308 176.921 176.600 0.021 0.000 1.047 241 K CA 1.022 57.331 56.287 0.038 0.000 0.935 241 K CB -0.198 32.336 32.500 0.057 0.000 0.728 241 K HN 0.565 nan 8.250 nan 0.000 0.452 242 Q N 1.685 121.497 119.800 0.020 0.000 2.344 242 Q HA 0.097 4.437 4.340 -0.000 0.000 0.253 242 Q C -0.176 175.743 176.000 -0.135 0.000 1.050 242 Q CA 0.204 55.932 55.803 -0.125 0.000 0.912 242 Q CB 1.029 29.553 28.738 -0.356 0.000 1.258 242 Q HN 0.019 nan 8.270 nan 0.000 0.443 243 K N 3.989 124.261 120.400 -0.214 0.000 2.295 243 K HA 0.111 4.431 4.320 -0.000 0.000 0.270 243 K C -1.742 174.508 176.600 -0.584 0.000 1.011 243 K CA -1.647 54.493 56.287 -0.244 0.000 0.953 243 K CB 0.695 33.109 32.500 -0.144 0.000 0.956 243 K HN 0.220 nan 8.250 nan 0.000 0.477 244 P HA -0.160 nan 4.420 nan 0.000 0.219 244 P C 0.602 177.424 177.300 -0.796 0.000 1.146 244 P CA 1.202 63.630 63.100 -1.121 0.000 0.808 244 P CB 0.037 31.399 31.700 -0.563 0.000 0.779 245 H N 0.129 118.906 119.070 -0.487 0.000 2.357 245 H HA -0.112 4.443 4.556 -0.000 0.000 0.301 245 H C 1.763 176.854 175.328 -0.395 0.000 1.082 245 H CA 1.856 57.694 56.048 -0.349 0.000 1.342 245 H CB -0.652 28.978 29.762 -0.220 0.000 1.389 245 H HN 0.128 nan 8.280 nan 0.000 0.511 246 Q N 0.229 119.533 119.800 -0.826 0.000 1.965 246 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 246 Q C 2.666 178.183 176.000 -0.806 0.000 0.981 246 Q CA 1.610 56.913 55.803 -0.834 0.000 0.834 246 Q CB -0.192 28.208 28.738 -0.563 0.000 0.900 246 Q HN 0.386 nan 8.270 nan 0.000 0.426 247 L N 0.867 121.589 121.223 -0.834 0.000 1.976 247 L HA -0.319 4.021 4.340 -0.000 0.000 0.223 247 L C 2.651 179.123 176.870 -0.662 0.000 1.081 247 L CA 1.473 55.828 54.840 -0.808 0.000 0.784 247 L CB -0.924 40.499 42.059 -1.060 0.000 0.896 247 L HN 0.303 nan 8.230 nan 0.000 0.438 248 A N -0.543 121.898 122.820 -0.632 0.000 1.948 248 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 248 A C 2.286 179.714 177.584 -0.261 0.000 1.177 248 A CA 2.204 54.098 52.037 -0.237 0.000 0.636 248 A CB -0.684 18.209 19.000 -0.177 0.000 0.815 248 A HN 0.575 nan 8.150 nan 0.000 0.449 249 E N -0.226 119.728 120.200 -0.410 0.000 2.106 249 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 249 E C 1.749 178.024 176.600 -0.543 0.000 0.984 249 E CA 0.803 56.988 56.400 -0.359 0.000 0.806 249 E CB -0.242 29.184 29.700 -0.456 0.000 0.750 249 E HN 0.530 nan 8.360 nan 0.000 0.458 250 A N 0.029 122.267 122.820 -0.968 0.000 2.258 250 A HA 0.182 4.502 4.320 -0.000 0.000 0.206 250 A C 1.541 178.859 177.584 -0.443 0.000 1.222 250 A CA 0.950 52.118 52.037 -1.448 0.000 0.822 250 A CB -0.734 17.380 19.000 -1.477 0.000 0.804 250 A HN 0.501 nan 8.150 nan 0.000 0.483 251 G N -2.086 106.658 108.800 -0.094 0.000 2.141 251 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 251 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 251 G C 0.116 175.245 174.900 0.381 0.000 0.982 251 G CA 0.178 45.376 45.100 0.163 0.000 0.662 251 G HN 0.447 nan 8.290 nan 0.000 0.527 252 F N -0.628 119.339 119.950 0.028 0.000 2.321 252 F HA 0.787 5.314 4.527 0.000 0.000 0.318 252 F C 0.725 176.602 175.800 0.128 0.000 1.129 252 F CA -0.934 57.053 58.000 -0.022 0.000 1.074 252 F CB 1.087 40.038 39.000 -0.081 0.000 1.432 252 F HN 0.226 nan 8.300 nan 0.000 0.502 253 F N -0.826 119.233 119.950 0.181 0.000 2.669 253 F HA 0.321 4.848 4.527 -0.000 0.000 0.315 253 F C -1.811 173.704 175.800 -0.474 0.000 1.109 253 F CA -1.584 56.275 58.000 -0.234 0.000 1.028 253 F CB -0.084 38.649 39.000 -0.445 0.000 1.287 253 F HN 0.307 nan 8.300 nan 0.000 0.452 254 Y N 3.063 122.592 120.300 -1.284 0.000 2.442 254 Y HA 0.335 4.885 4.550 -0.000 0.000 0.330 254 Y C 1.577 177.333 175.900 -0.240 0.000 1.129 254 Y CA 0.116 57.725 58.100 -0.817 0.000 1.365 254 Y CB 1.578 39.463 38.460 -0.958 0.000 1.233 254 Y HN 0.892 nan 8.280 nan 0.000 0.529 255 T N 1.023 115.381 114.554 -0.327 0.000 3.148 255 T HA 0.223 4.573 4.350 -0.000 0.000 0.253 255 T C 1.398 175.775 174.700 -0.538 0.000 1.134 255 T CA 0.616 62.555 62.100 -0.269 0.000 1.051 255 T CB -0.469 68.317 68.868 -0.136 0.000 0.959 255 T HN 1.274 nan 8.240 nan 0.000 0.525 256 G N 0.294 108.258 108.800 -1.393 0.000 2.213 256 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.236 256 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.236 256 G C -0.017 174.493 174.900 -0.651 0.000 0.991 256 G CA -0.124 44.316 45.100 -1.099 0.000 0.629 256 G HN 0.815 nan 8.290 nan 0.000 0.517 257 V N 0.574 120.234 119.914 -0.423 0.000 2.448 257 V HA 0.762 4.882 4.120 -0.000 0.000 0.295 257 V C 1.528 177.750 176.094 0.213 0.000 1.025 257 V CA 0.198 62.485 62.300 -0.022 0.000 0.859 257 V CB 0.566 32.371 31.823 -0.029 0.000 0.988 257 V HN 1.928 nan 8.190 nan 0.000 0.431 258 G N 5.292 114.210 108.800 0.197 0.000 2.815 258 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.326 258 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.326 258 G C 0.313 175.226 174.900 0.021 0.000 1.191 258 G CA 1.221 46.383 45.100 0.104 0.000 0.965 258 G HN 1.300 nan 8.290 nan 0.000 0.564 259 D N -0.574 119.894 120.400 0.114 0.000 2.651 259 D HA 0.263 4.903 4.640 -0.000 0.000 0.280 259 D C 0.556 177.210 176.300 0.591 0.000 1.496 259 D CA -0.281 53.746 54.000 0.045 0.000 0.792 259 D CB -0.199 40.583 40.800 -0.030 0.000 1.144 259 D HN 0.652 nan 8.370 nan 0.000 0.470 260 R N 0.974 121.794 120.500 0.533 0.000 2.288 260 R HA 0.464 4.804 4.340 -0.000 0.000 0.330 260 R C -0.145 176.343 176.300 0.314 0.000 1.069 260 R CA -0.456 55.855 56.100 0.351 0.000 0.941 260 R CB 1.167 31.565 30.300 0.163 0.000 0.998 260 R HN 0.180 nan 8.270 nan 0.000 0.452 261 V N 0.467 120.460 119.914 0.131 0.000 2.680 261 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 261 V C -0.370 175.369 176.094 -0.591 0.000 1.052 261 V CA -1.286 60.889 62.300 -0.209 0.000 0.908 261 V CB 2.241 34.004 31.823 -0.101 0.000 1.001 261 V HN 0.536 nan 8.190 nan 0.000 0.431 262 R N 1.883 121.784 120.500 -0.999 0.000 2.787 262 R HA 0.743 5.083 4.340 -0.000 0.000 0.271 262 R C -0.475 175.370 176.300 -0.758 0.000 0.993 262 R CA -0.186 55.370 56.100 -0.907 0.000 0.993 262 R CB 1.561 31.366 30.300 -0.826 0.000 1.155 262 R HN 1.110 nan 8.270 nan 0.000 0.486 263 C N 2.933 122.065 119.300 -0.280 0.000 2.459 263 C HA 0.329 4.789 4.460 -0.000 0.000 0.374 263 C C 1.793 176.992 174.990 0.347 0.000 1.241 263 C CA -0.626 58.501 59.018 0.183 0.000 2.352 263 C CB -0.477 27.460 27.740 0.329 0.000 2.490 263 C HN 0.873 nan 8.230 nan 0.000 0.583 264 F N 2.807 122.969 119.950 0.353 0.000 2.270 264 F HA 0.160 4.687 4.527 -0.000 0.000 0.295 264 F C 1.919 177.933 175.800 0.357 0.000 1.087 264 F CA 1.627 59.872 58.000 0.409 0.000 1.365 264 F CB -0.453 38.747 39.000 0.334 0.000 1.056 264 F HN 0.499 nan 8.300 nan 0.000 0.506 265 S N -0.767 114.397 115.700 -0.892 0.000 2.583 265 S HA 0.189 4.659 4.470 -0.000 0.000 0.239 265 S C 0.775 175.342 174.600 -0.055 0.000 0.966 265 S CA 0.255 58.026 58.200 -0.715 0.000 0.973 265 S CB -1.020 61.694 63.200 -0.810 0.000 0.794 265 S HN 0.695 nan 8.310 nan 0.000 0.463 266 C N -2.831 116.537 119.300 0.114 0.000 4.449 266 C HA 0.500 4.960 4.460 -0.000 0.000 0.358 266 C C 1.603 176.723 174.990 0.216 0.000 1.946 266 C CA 0.320 59.449 59.018 0.184 0.000 1.718 266 C CB -0.693 27.195 27.740 0.247 0.000 2.875 266 C HN 0.689 nan 8.230 nan 0.000 0.591 267 G N 1.590 110.557 108.800 0.278 0.000 2.269 267 G HA2 0.073 4.033 3.960 -0.000 0.000 0.277 267 G HA3 0.073 4.033 3.960 -0.000 0.000 0.277 267 G C 0.580 175.576 174.900 0.159 0.000 1.008 267 G CA 0.629 45.919 45.100 0.317 0.000 0.774 267 G HN 1.779 nan 8.290 nan 0.000 0.511 268 G N -0.069 108.805 108.800 0.123 0.000 2.361 268 G HA2 0.634 4.594 3.960 -0.000 0.000 0.260 268 G HA3 0.634 4.594 3.960 -0.000 0.000 0.260 268 G C 0.652 175.501 174.900 -0.085 0.000 1.261 268 G CA 0.460 45.598 45.100 0.063 0.000 0.897 268 G HN 1.071 nan 8.290 nan 0.000 0.499 269 G N 0.335 109.084 108.800 -0.085 0.000 2.395 269 G HA2 0.553 4.513 3.960 -0.000 0.000 0.283 269 G HA3 0.553 4.513 3.960 -0.000 0.000 0.283 269 G C -0.791 173.984 174.900 -0.208 0.000 1.178 269 G CA -0.440 44.562 45.100 -0.165 0.000 0.837 269 G HN 0.625 nan 8.290 nan 0.000 0.518 270 L N 1.998 123.062 121.223 -0.265 0.000 2.482 270 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 270 L C 0.264 177.053 176.870 -0.134 0.000 0.967 270 L CA -0.543 54.115 54.840 -0.304 0.000 0.851 270 L CB 1.618 43.412 42.059 -0.442 0.000 1.242 270 L HN 0.824 nan 8.230 nan 0.000 0.404 271 M N -0.867 118.622 119.600 -0.184 0.000 2.660 271 M HA 0.735 5.215 4.480 -0.000 0.000 0.276 271 M C -1.056 175.151 176.300 -0.155 0.000 1.044 271 M CA -0.687 54.611 55.300 -0.003 0.000 0.901 271 M CB 0.995 33.600 32.600 0.009 0.000 1.648 271 M HN 0.388 nan 8.290 nan 0.000 0.520 272 D N 1.317 121.721 120.400 0.006 0.000 3.359 272 D HA -0.171 4.469 4.640 -0.000 0.000 0.212 272 D C -2.091 174.159 176.300 -0.083 0.000 1.160 272 D CA 1.348 55.330 54.000 -0.030 0.000 1.008 272 D CB -0.680 40.050 40.800 -0.117 0.000 0.809 272 D HN 0.526 nan 8.370 nan 0.000 0.387 273 W N 1.746 123.041 121.300 -0.009 0.000 2.551 273 W HA 0.416 5.076 4.660 -0.000 0.000 0.330 273 W C 0.844 177.375 176.519 0.021 0.000 1.063 273 W CA -0.683 56.679 57.345 0.027 0.000 1.222 273 W CB 0.973 30.500 29.460 0.111 0.000 1.349 273 W HN -0.025 nan 8.180 nan 0.000 0.536 274 N N 2.071 120.934 118.700 0.271 0.000 2.335 274 N HA 0.095 4.835 4.740 -0.000 0.000 0.304 274 N C 0.468 176.091 175.510 0.190 0.000 1.135 274 N CA -0.515 52.639 53.050 0.172 0.000 0.817 274 N CB 1.554 40.104 38.487 0.105 0.000 1.294 274 N HN 0.498 nan 8.380 nan 0.000 0.497 275 D N 0.550 121.027 120.400 0.128 0.000 2.286 275 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 275 D C 1.176 177.549 176.300 0.122 0.000 1.012 275 D CA 1.476 55.541 54.000 0.108 0.000 0.901 275 D CB 0.015 40.857 40.800 0.071 0.000 0.903 275 D HN 0.635 nan 8.370 nan 0.000 0.451 276 N N 0.826 119.605 118.700 0.132 0.000 2.325 276 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 276 N C -0.287 175.332 175.510 0.182 0.000 1.088 276 N CA 0.075 53.205 53.050 0.133 0.000 0.879 276 N CB 0.039 38.590 38.487 0.107 0.000 0.983 276 N HN -0.123 nan 8.380 nan 0.000 0.471 277 D N 2.155 122.701 120.400 0.243 0.000 2.382 277 D HA 0.042 4.682 4.640 -0.000 0.000 0.259 277 D C -0.262 176.295 176.300 0.429 0.000 1.224 277 D CA 0.524 54.721 54.000 0.328 0.000 0.894 277 D CB 0.768 41.781 40.800 0.354 0.000 1.127 277 D HN 0.175 nan 8.370 nan 0.000 0.487 278 E N 3.550 123.968 120.200 0.362 0.000 2.174 278 E HA 0.146 4.496 4.350 -0.000 0.000 0.282 278 E C -1.856 175.007 176.600 0.439 0.000 0.992 278 E CA -2.199 54.398 56.400 0.329 0.000 0.803 278 E CB 1.789 31.642 29.700 0.255 0.000 1.090 278 E HN 0.045 nan 8.360 nan 0.000 0.396 279 P HA -0.189 nan 4.420 nan 0.000 0.214 279 P C 0.906 178.396 177.300 0.317 0.000 1.172 279 P CA 1.722 64.997 63.100 0.292 0.000 0.925 279 P CB -0.079 31.463 31.700 -0.263 0.000 0.793 280 W N -0.173 121.213 121.300 0.144 0.000 2.318 280 W HA -0.194 4.466 4.660 -0.000 0.000 0.313 280 W C 2.590 179.328 176.519 0.366 0.000 1.221 280 W CA 0.326 57.781 57.345 0.184 0.000 1.266 280 W CB -0.485 29.004 29.460 0.048 0.000 1.150 280 W HN -0.020 nan 8.180 nan 0.000 0.496 281 E N 0.211 120.774 120.200 0.606 0.000 2.013 281 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 281 E C 2.018 178.873 176.600 0.425 0.000 1.018 281 E CA 1.474 58.136 56.400 0.438 0.000 0.834 281 E CB -0.931 28.962 29.700 0.322 0.000 0.770 281 E HN 0.325 nan 8.360 nan 0.000 0.459 282 Q N -0.133 119.951 119.800 0.473 0.000 2.181 282 Q HA -0.172 4.168 4.340 -0.000 0.000 0.205 282 Q C 1.965 178.378 176.000 0.689 0.000 0.980 282 Q CA 1.126 57.270 55.803 0.568 0.000 0.862 282 Q CB -0.761 28.145 28.738 0.281 0.000 0.905 282 Q HN 0.597 nan 8.270 nan 0.000 0.429 283 H N -0.617 118.792 119.070 0.565 0.000 2.563 283 H HA 0.162 4.718 4.556 -0.000 0.000 0.272 283 H C 1.182 176.783 175.328 0.456 0.000 1.005 283 H CA 0.382 56.788 56.048 0.596 0.000 1.171 283 H CB 0.487 30.636 29.762 0.644 0.000 1.351 283 H HN 0.272 nan 8.280 nan 0.000 0.602 284 A N -0.456 122.635 122.820 0.451 0.000 2.211 284 A HA 0.146 4.466 4.320 -0.000 0.000 0.208 284 A C 1.921 179.537 177.584 0.052 0.000 1.250 284 A CA -0.334 51.840 52.037 0.229 0.000 0.935 284 A CB 0.061 19.187 19.000 0.209 0.000 0.982 284 A HN 0.331 nan 8.150 nan 0.000 0.490 285 L N -1.947 119.252 121.223 -0.039 0.000 2.131 285 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 285 L C 2.006 178.426 176.870 -0.750 0.000 1.087 285 L CA 1.182 55.711 54.840 -0.519 0.000 0.767 285 L CB -0.171 41.380 42.059 -0.846 0.000 0.917 285 L HN 0.737 nan 8.230 nan 0.000 0.441 286 W N -1.899 119.454 121.300 0.089 0.000 2.901 286 W HA 0.280 4.940 4.660 -0.000 0.000 0.281 286 W C 0.608 177.188 176.519 0.101 0.000 1.167 286 W CA -0.281 57.103 57.345 0.065 0.000 1.506 286 W CB 0.056 29.529 29.460 0.023 0.000 0.985 286 W HN -0.208 nan 8.180 nan 0.000 0.590 287 L N 1.138 122.571 121.223 0.350 0.000 2.999 287 L HA 0.305 4.645 4.340 -0.000 0.000 0.263 287 L C 1.207 178.216 176.870 0.232 0.000 1.320 287 L CA -0.155 54.877 54.840 0.319 0.000 0.913 287 L CB 0.180 42.530 42.059 0.485 0.000 1.296 287 L HN -0.162 nan 8.230 nan 0.000 0.546 288 S N -0.017 115.763 115.700 0.133 0.000 2.402 288 S HA -0.164 4.305 4.470 -0.000 0.000 0.233 288 S C 1.570 176.215 174.600 0.075 0.000 1.030 288 S CA 1.238 59.482 58.200 0.073 0.000 1.003 288 S CB -0.081 63.130 63.200 0.018 0.000 0.813 288 S HN 0.560 nan 8.310 nan 0.000 0.477 289 Q N 0.071 119.928 119.800 0.094 0.000 2.247 289 Q HA 0.217 4.557 4.340 -0.000 0.000 0.205 289 Q C 0.232 176.299 176.000 0.112 0.000 0.896 289 Q CA -0.092 55.763 55.803 0.087 0.000 0.950 289 Q CB -0.778 28.007 28.738 0.079 0.000 1.054 289 Q HN 0.497 nan 8.270 nan 0.000 0.482 290 C N 1.836 121.219 119.300 0.138 0.000 2.624 290 C HA 0.203 4.663 4.460 -0.000 0.000 0.397 290 C C 1.756 176.834 174.990 0.147 0.000 1.331 290 C CA -0.323 58.800 59.018 0.175 0.000 1.716 290 C CB -0.089 27.784 27.740 0.222 0.000 2.452 290 C HN 0.368 nan 8.230 nan 0.000 0.586 291 R N 3.087 123.692 120.500 0.175 0.000 2.241 291 R HA -0.032 4.308 4.340 -0.000 0.000 0.224 291 R C 1.395 177.822 176.300 0.212 0.000 1.101 291 R CA 1.231 57.436 56.100 0.175 0.000 0.995 291 R CB -0.530 29.907 30.300 0.228 0.000 0.870 291 R HN 0.899 nan 8.270 nan 0.000 0.463 292 F N -0.606 119.406 119.950 0.103 0.000 2.094 292 F HA -0.075 4.452 4.527 -0.000 0.000 0.291 292 F C 1.792 177.642 175.800 0.083 0.000 1.109 292 F CA 1.128 59.212 58.000 0.140 0.000 1.221 292 F CB -0.566 38.548 39.000 0.191 0.000 1.014 292 F HN -0.217 nan 8.300 nan 0.000 0.473 293 V N 0.728 120.547 119.914 -0.159 0.000 2.343 293 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 293 V C 2.354 178.253 176.094 -0.325 0.000 1.051 293 V CA 2.242 64.323 62.300 -0.365 0.000 1.036 293 V CB -0.902 30.786 31.823 -0.225 0.000 0.654 293 V HN 0.271 nan 8.190 nan 0.000 0.451 294 K N -0.780 119.532 120.400 -0.147 0.000 2.519 294 K HA -0.102 4.218 4.320 -0.000 0.000 0.196 294 K C 1.550 178.069 176.600 -0.135 0.000 1.041 294 K CA 0.823 57.047 56.287 -0.105 0.000 0.954 294 K CB 0.054 32.538 32.500 -0.027 0.000 0.774 294 K HN 0.287 nan 8.250 nan 0.000 0.480 295 L N -0.575 120.538 121.223 -0.184 0.000 2.537 295 L HA 0.108 4.448 4.340 -0.000 0.000 0.224 295 L C 1.751 178.473 176.870 -0.247 0.000 1.065 295 L CA 0.628 55.365 54.840 -0.171 0.000 0.860 295 L CB -0.122 41.867 42.059 -0.117 0.000 1.086 295 L HN 0.115 nan 8.230 nan 0.000 0.482 296 M N -0.459 118.899 119.600 -0.402 0.000 2.171 296 M HA 0.023 4.503 4.480 -0.000 0.000 0.260 296 M C 1.690 177.680 176.300 -0.516 0.000 1.087 296 M CA 1.471 56.496 55.300 -0.458 0.000 1.154 296 M CB -0.741 31.472 32.600 -0.645 0.000 1.331 296 M HN 0.060 nan 8.290 nan 0.000 0.431 297 K N 0.288 120.253 120.400 -0.724 0.000 2.393 297 K HA 0.309 4.629 4.320 -0.000 0.000 0.193 297 K C 0.642 177.013 176.600 -0.382 0.000 1.026 297 K CA 0.525 56.360 56.287 -0.753 0.000 1.064 297 K CB 0.317 31.963 32.500 -1.423 0.000 0.833 297 K HN 0.498 nan 8.250 nan 0.000 0.521 298 G N 1.976 110.617 108.800 -0.265 0.000 2.781 298 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.683 298 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.683 298 G C 0.215 175.086 174.900 -0.049 0.000 1.390 298 G CA -0.041 44.983 45.100 -0.127 0.000 0.850 298 G HN 0.182 nan 8.290 nan 0.000 0.557 299 Q N -0.288 119.491 119.800 -0.035 0.000 2.083 299 Q HA 0.151 4.491 4.340 -0.000 0.000 0.198 299 Q C 2.824 178.818 176.000 -0.011 0.000 0.969 299 Q CA 2.249 58.042 55.803 -0.018 0.000 0.838 299 Q CB -0.285 28.439 28.738 -0.023 0.000 0.900 299 Q HN 0.676 nan 8.270 nan 0.000 0.436 300 L N -0.404 120.812 121.223 -0.012 0.000 2.013 300 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 300 L C 2.300 179.160 176.870 -0.016 0.000 1.073 300 L CA 1.994 56.824 54.840 -0.017 0.000 0.753 300 L CB -0.826 41.225 42.059 -0.013 0.000 0.890 300 L HN 0.361 nan 8.230 nan 0.000 0.432 301 Y N 0.759 120.994 120.300 -0.107 0.000 2.165 301 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 301 Y C 2.427 178.266 175.900 -0.100 0.000 1.155 301 Y CA 1.615 59.644 58.100 -0.119 0.000 1.164 301 Y CB -0.189 38.160 38.460 -0.185 0.000 0.978 301 Y HN 0.019 nan 8.280 nan 0.000 0.513 302 I N 0.177 120.727 120.570 -0.033 0.000 2.361 302 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 302 I C 1.804 177.831 176.117 -0.150 0.000 1.133 302 I CA 1.282 62.527 61.300 -0.092 0.000 1.413 302 I CB -0.445 37.556 38.000 0.002 0.000 1.073 302 I HN 0.294 nan 8.210 nan 0.000 0.424 303 D N 0.714 121.042 120.400 -0.120 0.000 2.077 303 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 303 D C 2.192 178.409 176.300 -0.138 0.000 0.986 303 D CA 1.824 55.760 54.000 -0.107 0.000 0.829 303 D CB -0.556 40.199 40.800 -0.075 0.000 0.983 303 D HN 0.229 nan 8.370 nan 0.000 0.453 304 T N 1.015 115.471 114.554 -0.163 0.000 2.803 304 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 304 T C 2.227 176.803 174.700 -0.205 0.000 1.052 304 T CA 0.484 62.485 62.100 -0.164 0.000 1.136 304 T CB -0.313 68.459 68.868 -0.161 0.000 0.864 304 T HN -0.044 nan 8.240 nan 0.000 0.467 305 V N 1.432 121.166 119.914 -0.299 0.000 2.295 305 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 305 V C 2.843 178.820 176.094 -0.195 0.000 1.049 305 V CA 1.854 63.982 62.300 -0.286 0.000 1.024 305 V CB -1.044 30.564 31.823 -0.358 0.000 0.648 305 V HN 0.557 nan 8.190 nan 0.000 0.447 306 A N -0.206 122.507 122.820 -0.178 0.000 1.898 306 A HA 0.157 4.477 4.320 -0.000 0.000 0.214 306 A C 1.943 179.453 177.584 -0.122 0.000 1.183 306 A CA 1.112 53.057 52.037 -0.153 0.000 0.622 306 A CB -0.572 18.349 19.000 -0.132 0.000 0.824 306 A HN 0.600 nan 8.150 nan 0.000 0.444 307 A N -0.110 122.645 122.820 -0.109 0.000 2.900 307 A HA 0.365 4.685 4.320 -0.000 0.000 0.246 307 A C 0.612 178.149 177.584 -0.077 0.000 1.725 307 A CA 0.682 52.669 52.037 -0.084 0.000 1.400 307 A CB -0.946 18.009 19.000 -0.075 0.000 0.973 307 A HN 0.413 nan 8.150 nan 0.000 0.635 308 K N 0.062 120.413 120.400 -0.081 0.000 2.911 308 K HA 0.256 4.576 4.320 -0.000 0.000 0.239 308 K C -2.464 174.096 176.600 -0.066 0.000 1.371 308 K CA -0.692 55.556 56.287 -0.066 0.000 0.872 308 K CB 0.511 32.971 32.500 -0.068 0.000 1.322 308 K HN 0.033 nan 8.250 nan 0.000 0.527 309 P HA -0.310 nan 4.420 nan 0.000 0.155 309 P C 0.788 178.064 177.300 -0.039 0.000 0.901 309 P CA 1.482 64.552 63.100 -0.050 0.000 0.582 309 P CB -0.179 31.483 31.700 -0.063 0.000 0.414 310 V N -0.784 119.107 119.914 -0.038 0.000 3.078 310 V HA -0.160 3.960 4.120 -0.000 0.000 0.265 310 V C 1.948 178.028 176.094 -0.023 0.000 1.122 310 V CA 1.873 64.154 62.300 -0.031 0.000 1.141 310 V CB -0.771 31.034 31.823 -0.030 0.000 0.735 310 V HN 0.249 nan 8.190 nan 0.000 0.498 311 L N -0.837 120.373 121.223 -0.022 0.000 2.375 311 L HA 0.375 4.715 4.340 -0.000 0.000 0.215 311 L C 2.519 179.382 176.870 -0.013 0.000 1.108 311 L CA 1.326 56.158 54.840 -0.014 0.000 0.830 311 L CB -1.085 40.968 42.059 -0.011 0.000 0.959 311 L HN 0.142 nan 8.230 nan 0.000 0.457 312 A N 1.662 124.472 122.820 -0.018 0.000 1.968 312 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 312 A C 2.185 179.761 177.584 -0.014 0.000 1.169 312 A CA 1.366 53.394 52.037 -0.016 0.000 0.638 312 A CB -0.478 18.510 19.000 -0.021 0.000 0.812 312 A HN 0.694 nan 8.150 nan 0.000 0.446 313 E N -0.449 119.742 120.200 -0.016 0.000 2.489 313 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 313 E C 1.041 177.635 176.600 -0.011 0.000 1.057 313 E CA 0.451 56.843 56.400 -0.013 0.000 0.866 313 E CB -0.021 29.670 29.700 -0.016 0.000 0.916 313 E HN 0.716 nan 8.360 nan 0.000 0.500 314 E N 0.924 121.118 120.200 -0.010 0.000 2.201 314 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 314 E C 1.747 178.344 176.600 -0.005 0.000 0.957 314 E CA 0.294 56.689 56.400 -0.007 0.000 0.858 314 E CB 0.228 29.924 29.700 -0.007 0.000 0.816 314 E HN -0.023 nan 8.360 nan 0.000 0.475 315 K N 1.537 121.934 120.400 -0.005 0.000 2.001 315 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 315 K C -0.106 176.492 176.600 -0.003 0.000 1.048 315 K CA 1.452 57.737 56.287 -0.002 0.000 0.932 315 K CB 0.049 32.548 32.500 -0.002 0.000 0.715 315 K HN 0.043 nan 8.250 nan 0.000 0.437 316 E N 0.000 120.197 120.200 -0.004 0.000 2.725 316 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 316 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 316 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 316 E HN 0.000 nan 8.360 nan 0.000 0.440