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_A 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 0.000 175.961 175.900 0.102 0.000 1.272 216 Y CA 0.000 58.162 58.100 0.103 0.000 1.940 216 Y CB 0.000 38.513 38.460 0.089 0.000 1.050 217 F N 7.950 127.760 119.950 -0.233 0.000 2.676 217 F HA 0.632 5.159 4.527 0.000 0.000 0.371 217 F C -2.333 173.306 175.800 -0.267 0.000 1.141 217 F CA -3.040 54.799 58.000 -0.268 0.000 1.133 217 F CB 1.026 39.961 39.000 -0.109 0.000 1.376 217 F HN 0.292 nan 8.300 nan 0.000 0.491 218 P HA -0.001 nan 4.420 nan 0.000 0.264 218 P C 0.459 177.783 177.300 0.040 0.000 1.179 218 P CA 0.267 63.368 63.100 0.003 0.000 0.763 218 P CB 0.829 32.622 31.700 0.155 0.000 0.806 219 Q N 1.482 121.291 119.800 0.015 0.000 2.245 219 Q HA -0.016 4.324 4.340 0.000 0.000 0.201 219 Q C -0.374 175.402 176.000 -0.374 0.000 0.955 219 Q CA 1.505 57.213 55.803 -0.158 0.000 0.870 219 Q CB -0.032 28.655 28.738 -0.085 0.000 0.945 219 Q HN 0.527 nan 8.270 nan 0.000 0.461 220 Y N -0.992 119.409 120.300 0.168 0.000 2.662 220 Y HA 0.324 4.875 4.550 0.000 0.000 0.358 220 Y C -1.931 174.029 175.900 0.101 0.000 1.041 220 Y CA -2.347 55.816 58.100 0.106 0.000 1.184 220 Y CB 1.542 40.105 38.460 0.171 0.000 1.114 220 Y HN 0.113 nan 8.280 nan 0.000 0.650 221 P HA -0.237 nan 4.420 nan 0.000 0.217 221 P C 1.428 178.691 177.300 -0.061 0.000 1.148 221 P CA 1.552 64.689 63.100 0.062 0.000 0.828 221 P CB 0.369 32.081 31.700 0.020 0.000 0.783 222 E N -0.903 119.172 120.200 -0.208 0.000 2.516 222 E HA -0.171 4.179 4.350 0.000 0.000 0.199 222 E C 0.391 176.690 176.600 -0.502 0.000 1.069 222 E CA 0.974 57.137 56.400 -0.394 0.000 0.876 222 E CB -0.720 28.648 29.700 -0.553 0.000 0.843 222 E HN 0.434 nan 8.360 nan 0.000 0.530 223 Y N -0.494 119.715 120.300 -0.153 0.000 2.660 223 Y HA 0.452 5.002 4.550 0.000 0.000 0.254 223 Y C 2.028 177.586 175.900 -0.571 0.000 1.176 223 Y CA -0.166 57.769 58.100 -0.275 0.000 1.195 223 Y CB 0.901 39.160 38.460 -0.335 0.000 1.190 223 Y HN 0.150 nan 8.280 nan 0.000 0.535 224 A N 0.364 122.884 122.820 -0.500 0.000 1.968 224 A HA -0.014 4.307 4.320 0.000 0.000 0.217 224 A C 0.890 178.149 177.584 -0.542 0.000 1.169 224 A CA 0.728 52.207 52.037 -0.931 0.000 0.638 224 A CB -0.219 18.605 19.000 -0.293 0.000 0.812 224 A HN 0.199 nan 8.150 nan 0.000 0.446 225 I N 0.582 120.993 120.570 -0.264 0.000 2.441 225 I HA 0.079 4.249 4.170 0.000 0.000 0.287 225 I C 1.288 177.332 176.117 -0.122 0.000 1.049 225 I CA 0.051 61.269 61.300 -0.137 0.000 1.381 225 I CB 0.623 38.581 38.000 -0.071 0.000 1.409 225 I HN 0.459 nan 8.210 nan 0.000 0.523 226 E N 3.065 123.223 120.200 -0.069 0.000 2.153 226 E HA -0.175 4.175 4.350 0.000 0.000 0.194 226 E C 1.341 177.915 176.600 -0.043 0.000 0.988 226 E CA 1.416 57.794 56.400 -0.037 0.000 0.811 226 E CB 0.415 30.131 29.700 0.026 0.000 0.746 226 E HN 0.711 nan 8.360 nan 0.000 0.466 227 T N 0.058 114.590 114.554 -0.037 0.000 2.867 227 T HA -0.087 4.263 4.350 0.000 0.000 0.268 227 T C 1.747 176.441 174.700 -0.010 0.000 1.057 227 T CA 0.978 63.057 62.100 -0.035 0.000 1.136 227 T CB -0.130 68.725 68.868 -0.022 0.000 0.874 227 T HN 0.289 nan 8.240 nan 0.000 0.466 228 A N 1.894 124.716 122.820 0.003 0.000 1.902 228 A HA -0.106 4.214 4.320 0.000 0.000 0.217 228 A C 2.383 180.013 177.584 0.077 0.000 1.181 228 A CA 1.231 53.303 52.037 0.059 0.000 0.623 228 A CB -0.385 18.660 19.000 0.075 0.000 0.818 228 A HN 0.406 nan 8.150 nan 0.000 0.443 229 R N -0.843 119.678 120.500 0.035 0.000 2.062 229 R HA 0.034 4.374 4.340 0.000 0.000 0.231 229 R C 2.144 178.509 176.300 0.109 0.000 1.136 229 R CA 1.248 57.353 56.100 0.008 0.000 0.948 229 R CB -0.642 29.712 30.300 0.090 0.000 0.845 229 R HN 0.476 nan 8.270 nan 0.000 0.430 230 L N 0.997 122.285 121.223 0.108 0.000 2.129 230 L HA -0.223 4.117 4.340 0.000 0.000 0.212 230 L C 2.818 179.773 176.870 0.141 0.000 1.087 230 L CA 1.310 56.224 54.840 0.123 0.000 0.757 230 L CB -0.247 41.747 42.059 -0.109 0.000 0.896 230 L HN 0.196 nan 8.230 nan 0.000 0.434 231 R N -0.414 120.122 120.500 0.061 0.000 2.152 231 R HA -0.161 4.180 4.340 0.000 0.000 0.232 231 R C 1.980 178.301 176.300 0.036 0.000 1.117 231 R CA 1.714 57.842 56.100 0.046 0.000 0.981 231 R CB -0.209 30.111 30.300 0.033 0.000 0.870 231 R HN 0.464 nan 8.270 nan 0.000 0.451 232 T N -2.596 111.932 114.554 -0.042 0.000 3.148 232 T HA 0.019 4.369 4.350 0.000 0.000 0.253 232 T C 0.882 175.484 174.700 -0.164 0.000 1.134 232 T CA 0.251 62.257 62.100 -0.156 0.000 1.051 232 T CB -0.160 68.492 68.868 -0.360 0.000 0.959 232 T HN 0.185 nan 8.240 nan 0.000 0.525 233 F N 1.095 121.094 119.950 0.082 0.000 2.660 233 F HA 0.396 4.923 4.527 0.000 0.000 0.302 233 F C 1.983 177.879 175.800 0.159 0.000 1.103 233 F CA -0.714 57.353 58.000 0.112 0.000 1.340 233 F CB -0.038 38.889 39.000 -0.123 0.000 1.048 233 F HN 0.248 nan 8.300 nan 0.000 0.551 234 E N 1.389 121.738 120.200 0.248 0.000 2.108 234 E HA -0.304 4.046 4.350 0.000 0.000 0.203 234 E C 2.064 178.785 176.600 0.202 0.000 1.022 234 E CA 1.740 58.251 56.400 0.185 0.000 0.823 234 E CB -0.013 29.760 29.700 0.121 0.000 0.744 234 E HN 0.352 nan 8.360 nan 0.000 0.456 235 A N 0.448 123.426 122.820 0.264 0.000 2.308 235 A HA 0.008 4.328 4.320 0.000 0.000 0.217 235 A C 0.312 178.025 177.584 0.214 0.000 1.216 235 A CA -0.532 51.642 52.037 0.228 0.000 0.864 235 A CB -0.454 18.677 19.000 0.218 0.000 0.902 235 A HN 0.561 nan 8.150 nan 0.000 0.499 236 W N 2.203 123.505 121.300 0.003 0.000 2.493 236 W HA 0.033 4.693 4.660 0.000 0.000 0.337 236 W C -2.708 173.713 176.519 -0.164 0.000 1.234 236 W CA -1.149 56.022 57.345 -0.290 0.000 1.286 236 W CB 0.297 29.658 29.460 -0.165 0.000 1.188 236 W HN 0.103 nan 8.180 nan 0.000 0.564 237 P HA -0.078 nan 4.420 nan 0.000 0.253 237 P C 0.506 177.520 177.300 -0.477 0.000 1.170 237 P CA 0.892 63.611 63.100 -0.634 0.000 0.806 237 P CB 0.176 31.444 31.700 -0.720 0.000 0.775 238 R N 2.758 123.145 120.500 -0.188 0.000 2.241 238 R HA -0.117 4.223 4.340 0.000 0.000 0.224 238 R C 1.428 177.689 176.300 -0.065 0.000 1.101 238 R CA 0.746 56.809 56.100 -0.061 0.000 0.995 238 R CB -0.288 30.000 30.300 -0.020 0.000 0.870 238 R HN 0.525 nan 8.270 nan 0.000 0.463 239 N N 0.563 119.196 118.700 -0.112 0.000 2.268 239 N HA 0.002 4.742 4.740 0.000 0.000 0.204 239 N C -0.693 174.770 175.510 -0.079 0.000 1.124 239 N CA -0.116 52.887 53.050 -0.077 0.000 0.838 239 N CB 0.395 38.840 38.487 -0.071 0.000 0.994 239 N HN -0.025 nan 8.380 nan 0.000 0.489 240 L N 1.711 122.868 121.223 -0.110 0.000 2.334 240 L HA 0.227 4.567 4.340 0.000 0.000 0.277 240 L C 1.479 178.363 176.870 0.023 0.000 1.075 240 L CA -0.079 54.721 54.840 -0.067 0.000 0.804 240 L CB 1.448 43.404 42.059 -0.173 0.000 1.174 240 L HN -0.159 nan 8.230 nan 0.000 0.438 241 K N 1.176 121.597 120.400 0.035 0.000 2.147 241 K HA -0.094 4.226 4.320 0.000 0.000 0.205 241 K C 0.158 176.768 176.600 0.016 0.000 1.049 241 K CA 0.819 57.127 56.287 0.034 0.000 0.936 241 K CB -0.091 32.439 32.500 0.049 0.000 0.722 241 K HN 0.542 nan 8.250 nan 0.000 0.446 242 Q N 1.778 121.581 119.800 0.005 0.000 2.307 242 Q HA 0.071 4.411 4.340 0.000 0.000 0.261 242 Q C -0.330 175.570 176.000 -0.167 0.000 1.051 242 Q CA 0.349 56.060 55.803 -0.154 0.000 0.911 242 Q CB 0.680 29.162 28.738 -0.427 0.000 1.227 242 Q HN -0.190 nan 8.270 nan 0.000 0.418 243 K N 3.955 124.213 120.400 -0.237 0.000 2.118 243 K HA 0.236 4.556 4.320 0.000 0.000 0.267 243 K C -1.745 174.478 176.600 -0.628 0.000 0.991 243 K CA -2.375 53.738 56.287 -0.289 0.000 0.916 243 K CB 0.611 33.021 32.500 -0.150 0.000 1.041 243 K HN 0.199 nan 8.250 nan 0.000 0.455 244 P HA -0.237 nan 4.420 nan 0.000 0.218 244 P C 1.151 177.920 177.300 -0.885 0.000 1.165 244 P CA 1.689 64.024 63.100 -1.275 0.000 0.922 244 P CB 0.012 31.301 31.700 -0.685 0.000 0.794 245 H N -1.365 117.411 119.070 -0.491 0.000 2.389 245 H HA -0.132 4.424 4.556 0.000 0.000 0.299 245 H C 2.326 177.476 175.328 -0.295 0.000 1.081 245 H CA 1.196 57.061 56.048 -0.305 0.000 1.345 245 H CB 0.033 29.692 29.762 -0.171 0.000 1.393 245 H HN 0.120 nan 8.280 nan 0.000 0.520 246 Q N 0.425 120.118 119.800 -0.178 0.000 2.096 246 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 246 Q C 2.092 177.934 176.000 -0.263 0.000 0.982 246 Q CA 1.639 57.325 55.803 -0.195 0.000 0.850 246 Q CB 0.042 28.655 28.738 -0.209 0.000 0.901 246 Q HN 0.538 nan 8.270 nan 0.000 0.422 247 L N -0.043 120.904 121.223 -0.460 0.000 2.072 247 L HA -0.054 4.286 4.340 0.000 0.000 0.205 247 L C 2.583 179.382 176.870 -0.118 0.000 1.079 247 L CA 0.841 55.454 54.840 -0.377 0.000 0.752 247 L CB -0.505 41.029 42.059 -0.876 0.000 0.906 247 L HN 0.274 nan 8.230 nan 0.000 0.436 248 A N -0.145 122.544 122.820 -0.218 0.000 1.972 248 A HA -0.207 4.113 4.320 0.000 0.000 0.219 248 A C 2.128 179.728 177.584 0.026 0.000 1.169 248 A CA 1.511 53.550 52.037 0.004 0.000 0.635 248 A CB -0.371 18.607 19.000 -0.037 0.000 0.810 248 A HN 0.451 nan 8.150 nan 0.000 0.446 249 E N -0.218 119.985 120.200 0.004 0.000 2.072 249 E HA -0.060 4.290 4.350 0.000 0.000 0.191 249 E C 1.833 178.364 176.600 -0.115 0.000 0.985 249 E CA 0.930 57.364 56.400 0.056 0.000 0.801 249 E CB -0.231 29.499 29.700 0.050 0.000 0.750 249 E HN 0.575 nan 8.360 nan 0.000 0.452 250 A N 0.119 122.596 122.820 -0.572 0.000 2.265 250 A HA 0.282 4.602 4.320 0.000 0.000 0.213 250 A C 1.536 178.790 177.584 -0.549 0.000 1.255 250 A CA 0.777 52.016 52.037 -1.330 0.000 0.862 250 A CB -0.599 17.726 19.000 -1.124 0.000 0.852 250 A HN 0.359 nan 8.150 nan 0.000 0.484 251 G N -1.743 106.996 108.800 -0.102 0.000 2.199 251 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 251 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 251 G C 0.069 174.892 174.900 -0.128 0.000 0.982 251 G CA 0.193 45.185 45.100 -0.181 0.000 0.632 251 G HN 0.432 nan 8.290 nan 0.000 0.529 252 F N 0.650 120.636 119.950 0.059 0.000 2.382 252 F HA 0.658 5.185 4.527 0.000 0.000 0.331 252 F C 0.739 176.605 175.800 0.110 0.000 1.121 252 F CA -0.489 57.506 58.000 -0.009 0.000 1.183 252 F CB 0.682 39.634 39.000 -0.080 0.000 1.207 252 F HN 0.199 nan 8.300 nan 0.000 0.555 253 F N 0.620 120.603 119.950 0.056 0.000 2.588 253 F HA 0.531 5.058 4.527 0.000 0.000 0.314 253 F C -1.610 173.889 175.800 -0.501 0.000 1.069 253 F CA -1.785 55.966 58.000 -0.415 0.000 0.931 253 F CB 0.598 39.137 39.000 -0.768 0.000 1.260 253 F HN 0.360 nan 8.300 nan 0.000 0.465 254 Y N 2.119 121.837 120.300 -0.969 0.000 2.316 254 Y HA 0.336 4.886 4.550 0.000 0.000 0.331 254 Y C 1.406 177.155 175.900 -0.252 0.000 1.083 254 Y CA -0.703 57.018 58.100 -0.632 0.000 1.206 254 Y CB 1.722 39.729 38.460 -0.754 0.000 1.195 254 Y HN 0.887 nan 8.280 nan 0.000 0.497 255 T N 0.779 115.156 114.554 -0.295 0.000 3.129 255 T HA 0.209 4.559 4.350 0.000 0.000 0.251 255 T C 1.236 175.629 174.700 -0.512 0.000 1.117 255 T CA 0.364 62.301 62.100 -0.273 0.000 1.034 255 T CB -0.666 68.117 68.868 -0.142 0.000 0.968 255 T HN 1.386 nan 8.240 nan 0.000 0.526 256 G N 0.291 108.336 108.800 -1.259 0.000 2.160 256 G HA2 -0.152 3.808 3.960 0.000 0.000 0.244 256 G HA3 -0.152 3.808 3.960 0.000 0.000 0.244 256 G C -0.116 174.426 174.900 -0.596 0.000 1.022 256 G CA -0.027 44.433 45.100 -1.067 0.000 0.741 256 G HN 0.825 nan 8.290 nan 0.000 0.508 257 V N -0.697 118.923 119.914 -0.490 0.000 2.760 257 V HA 0.801 4.921 4.120 0.000 0.000 0.309 257 V C 1.553 177.728 176.094 0.136 0.000 1.077 257 V CA 0.076 62.321 62.300 -0.091 0.000 0.910 257 V CB 1.125 32.909 31.823 -0.065 0.000 1.008 257 V HN 1.792 nan 8.190 nan 0.000 0.424 258 G N 3.945 112.811 108.800 0.110 0.000 2.686 258 G HA2 -0.328 3.632 3.960 0.000 0.000 0.359 258 G HA3 -0.328 3.632 3.960 0.000 0.000 0.359 258 G C 0.399 175.369 174.900 0.117 0.000 1.222 258 G CA 1.157 46.307 45.100 0.082 0.000 0.956 258 G HN 1.174 nan 8.290 nan 0.000 0.565 259 D N 0.250 120.715 120.400 0.108 0.000 2.720 259 D HA 0.189 4.829 4.640 0.000 0.000 0.285 259 D C 0.455 177.025 176.300 0.449 0.000 1.359 259 D CA -0.372 53.681 54.000 0.088 0.000 0.818 259 D CB -0.288 40.493 40.800 -0.032 0.000 1.108 259 D HN 0.544 nan 8.370 nan 0.000 0.474 260 R N 0.772 121.519 120.500 0.411 0.000 2.242 260 R HA 0.415 4.756 4.340 0.000 0.000 0.334 260 R C 0.228 176.693 176.300 0.275 0.000 1.071 260 R CA -0.522 55.742 56.100 0.274 0.000 0.922 260 R CB 1.471 31.845 30.300 0.122 0.000 1.023 260 R HN 0.135 nan 8.270 nan 0.000 0.458 261 V N 0.250 120.268 119.914 0.175 0.000 2.815 261 V HA 0.662 4.782 4.120 0.000 0.000 0.314 261 V C -0.091 175.872 176.094 -0.218 0.000 1.064 261 V CA -1.152 61.111 62.300 -0.062 0.000 0.952 261 V CB 2.241 33.999 31.823 -0.109 0.000 1.020 261 V HN 0.676 nan 8.190 nan 0.000 0.439 262 R N 1.306 121.451 120.500 -0.591 0.000 2.807 262 R HA 0.625 4.965 4.340 0.000 0.000 0.276 262 R C -1.204 174.852 176.300 -0.406 0.000 0.979 262 R CA -0.483 55.312 56.100 -0.508 0.000 0.928 262 R CB 1.994 31.884 30.300 -0.685 0.000 1.191 262 R HN 1.008 nan 8.270 nan 0.000 0.471 263 C N 4.084 123.375 119.300 -0.016 0.000 2.415 263 C HA 0.215 4.675 4.460 0.000 0.000 0.369 263 C C 1.961 177.089 174.990 0.230 0.000 1.279 263 C CA -0.675 58.323 59.018 -0.033 0.000 1.886 263 C CB -1.040 26.612 27.740 -0.146 0.000 2.468 263 C HN 0.939 nan 8.230 nan 0.000 0.553 264 F N 4.278 124.424 119.950 0.327 0.000 2.216 264 F HA 0.016 4.543 4.527 0.000 0.000 0.300 264 F C 2.038 178.070 175.800 0.386 0.000 1.085 264 F CA 1.891 60.199 58.000 0.513 0.000 1.326 264 F CB -0.725 38.457 39.000 0.304 0.000 1.027 264 F HN 0.567 nan 8.300 nan 0.000 0.497 265 S N 0.153 115.244 115.700 -1.014 0.000 2.315 265 S HA -0.140 4.330 4.470 0.000 0.000 0.211 265 S C 2.277 176.812 174.600 -0.109 0.000 1.029 265 S CA 1.090 58.850 58.200 -0.733 0.000 0.956 265 S CB -0.982 61.784 63.200 -0.724 0.000 0.918 265 S HN 0.697 nan 8.310 nan 0.000 0.470 266 C N 0.595 119.907 119.300 0.020 0.000 2.514 266 C HA 0.556 5.016 4.460 0.000 0.000 0.271 266 C C 2.083 177.168 174.990 0.159 0.000 1.399 266 C CA 0.162 59.253 59.018 0.121 0.000 1.765 266 C CB -1.007 26.847 27.740 0.191 0.000 1.893 266 C HN 0.854 nan 8.230 nan 0.000 0.531 267 G N 0.390 109.333 108.800 0.237 0.000 2.205 267 G HA2 -0.031 3.929 3.960 0.000 0.000 0.261 267 G HA3 -0.031 3.929 3.960 0.000 0.000 0.261 267 G C 0.591 175.647 174.900 0.261 0.000 0.980 267 G CA 0.431 45.762 45.100 0.385 0.000 0.632 267 G HN 1.290 nan 8.290 nan 0.000 0.533 268 G N 0.112 109.023 108.800 0.185 0.000 2.559 268 G HA2 0.581 4.541 3.960 0.000 0.000 0.235 268 G HA3 0.581 4.541 3.960 0.000 0.000 0.235 268 G C 0.494 175.453 174.900 0.099 0.000 1.266 268 G CA 0.622 45.809 45.100 0.146 0.000 0.847 268 G HN 1.428 nan 8.290 nan 0.000 0.583 269 G N -0.340 108.491 108.800 0.052 0.000 2.566 269 G HA2 0.599 4.559 3.960 0.000 0.000 0.311 269 G HA3 0.599 4.559 3.960 0.000 0.000 0.311 269 G C -0.874 173.977 174.900 -0.081 0.000 1.322 269 G CA -0.722 44.370 45.100 -0.013 0.000 0.969 269 G HN 0.634 nan 8.290 nan 0.000 0.490 270 L N 1.842 122.987 121.223 -0.129 0.000 2.381 270 L HA 0.778 5.118 4.340 0.000 0.000 0.268 270 L C 0.159 176.897 176.870 -0.219 0.000 0.997 270 L CA -0.886 53.759 54.840 -0.325 0.000 0.818 270 L CB 2.304 44.034 42.059 -0.549 0.000 1.310 270 L HN 0.757 nan 8.230 nan 0.000 0.416 271 M N -0.699 118.671 119.600 -0.383 0.000 3.079 271 M HA 0.615 5.095 4.480 0.000 0.000 0.277 271 M C -1.336 174.759 176.300 -0.343 0.000 1.317 271 M CA -0.689 54.509 55.300 -0.171 0.000 0.793 271 M CB 1.914 34.486 32.600 -0.046 0.000 1.690 271 M HN 0.353 nan 8.290 nan 0.000 0.451 272 D N -0.052 120.290 120.400 -0.096 0.000 2.699 272 D HA -0.143 4.497 4.640 0.000 0.000 0.239 272 D C -1.803 174.423 176.300 -0.123 0.000 1.136 272 D CA 1.104 55.045 54.000 -0.097 0.000 0.668 272 D CB -1.301 39.407 40.800 -0.153 0.000 1.060 272 D HN 0.610 nan 8.370 nan 0.000 0.429 273 W N 0.906 122.167 121.300 -0.066 0.000 2.253 273 W HA 0.292 4.952 4.660 0.000 0.000 0.322 273 W C 1.244 177.748 176.519 -0.025 0.000 1.342 273 W CA -0.241 57.080 57.345 -0.040 0.000 1.218 273 W CB 0.325 29.791 29.460 0.010 0.000 1.205 273 W HN -0.103 nan 8.180 nan 0.000 0.551 274 N N 2.087 120.897 118.700 0.184 0.000 2.472 274 N HA 0.105 4.845 4.740 0.000 0.000 0.289 274 N C 0.933 176.535 175.510 0.153 0.000 1.156 274 N CA -0.531 52.593 53.050 0.124 0.000 0.940 274 N CB 0.896 39.425 38.487 0.071 0.000 1.200 274 N HN 0.352 nan 8.380 nan 0.000 0.511 275 D N 0.196 120.658 120.400 0.104 0.000 2.157 275 D HA -0.202 4.438 4.640 0.000 0.000 0.191 275 D C 0.507 176.871 176.300 0.107 0.000 1.004 275 D CA 1.486 55.541 54.000 0.092 0.000 0.854 275 D CB 0.071 40.907 40.800 0.060 0.000 0.936 275 D HN 0.487 nan 8.370 nan 0.000 0.446 276 N N 1.120 119.884 118.700 0.107 0.000 2.461 276 N HA -0.050 4.690 4.740 0.000 0.000 0.188 276 N C -0.376 175.228 175.510 0.156 0.000 1.134 276 N CA 0.309 53.427 53.050 0.113 0.000 0.878 276 N CB 0.149 38.691 38.487 0.092 0.000 0.972 276 N HN 0.177 nan 8.380 nan 0.000 0.456 277 D N 2.305 122.825 120.400 0.200 0.000 2.346 277 D HA 0.031 4.672 4.640 0.000 0.000 0.260 277 D C 0.348 176.863 176.300 0.358 0.000 1.252 277 D CA 0.354 54.519 54.000 0.276 0.000 0.895 277 D CB 0.483 41.471 40.800 0.313 0.000 1.097 277 D HN 0.349 nan 8.370 nan 0.000 0.489 278 E N 2.819 123.218 120.200 0.331 0.000 2.204 278 E HA 0.279 4.629 4.350 0.000 0.000 0.276 278 E C -2.035 174.839 176.600 0.456 0.000 0.974 278 E CA -1.944 54.648 56.400 0.320 0.000 0.815 278 E CB 1.390 31.245 29.700 0.260 0.000 1.119 278 E HN -0.025 nan 8.360 nan 0.000 0.393 279 P HA -0.227 nan 4.420 nan 0.000 0.218 279 P C 0.537 178.239 177.300 0.671 0.000 1.165 279 P CA 1.562 64.953 63.100 0.485 0.000 0.922 279 P CB 0.046 31.828 31.700 0.138 0.000 0.794 280 W N -0.040 121.539 121.300 0.464 0.000 2.355 280 W HA -0.131 4.529 4.660 -0.000 0.000 0.309 280 W C 2.574 179.394 176.519 0.502 0.000 1.206 280 W CA 0.615 58.205 57.345 0.408 0.000 1.284 280 W CB -0.447 29.111 29.460 0.163 0.000 1.145 280 W HN 0.023 nan 8.180 nan 0.000 0.502 281 E N -0.090 120.542 120.200 0.719 0.000 2.033 281 E HA -0.289 4.061 4.350 0.000 0.000 0.199 281 E C 2.155 179.044 176.600 0.482 0.000 1.011 281 E CA 1.338 58.056 56.400 0.530 0.000 0.815 281 E CB -0.439 29.489 29.700 0.380 0.000 0.755 281 E HN 0.250 nan 8.360 nan 0.000 0.451 282 Q N -0.303 119.789 119.800 0.486 0.000 2.181 282 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 282 Q C 1.933 178.289 176.000 0.593 0.000 0.980 282 Q CA 1.331 57.408 55.803 0.457 0.000 0.862 282 Q CB -0.526 28.291 28.738 0.133 0.000 0.905 282 Q HN 0.570 nan 8.270 nan 0.000 0.429 283 H N -0.075 119.345 119.070 0.583 0.000 2.326 283 H HA -0.018 4.539 4.556 0.000 0.000 0.301 283 H C 1.907 177.519 175.328 0.474 0.000 1.081 283 H CA 1.059 57.471 56.048 0.608 0.000 1.334 283 H CB 0.344 30.502 29.762 0.659 0.000 1.385 283 H HN 0.283 nan 8.280 nan 0.000 0.504 284 A N 1.252 124.417 122.820 0.574 0.000 1.930 284 A HA -0.117 4.203 4.320 0.000 0.000 0.217 284 A C 2.329 180.044 177.584 0.219 0.000 1.175 284 A CA 0.996 53.237 52.037 0.339 0.000 0.627 284 A CB -0.527 18.672 19.000 0.330 0.000 0.815 284 A HN 0.467 nan 8.150 nan 0.000 0.443 285 L N -1.943 119.421 121.223 0.236 0.000 2.072 285 L HA -0.054 4.286 4.340 0.000 0.000 0.205 285 L C 1.867 178.707 176.870 -0.051 0.000 1.079 285 L CA 1.870 56.731 54.840 0.034 0.000 0.752 285 L CB -0.975 41.086 42.059 0.002 0.000 0.906 285 L HN 0.662 nan 8.230 nan 0.000 0.436 286 W N -0.743 120.632 121.300 0.126 0.000 2.907 286 W HA 0.217 4.877 4.660 -0.000 0.000 0.271 286 W C 1.180 177.782 176.519 0.138 0.000 1.253 286 W CA -0.109 57.295 57.345 0.099 0.000 1.501 286 W CB 0.049 29.541 29.460 0.055 0.000 1.047 286 W HN -0.104 nan 8.180 nan 0.000 0.610 287 L N 1.273 122.759 121.223 0.439 0.000 3.168 287 L HA 0.185 4.525 4.340 0.000 0.000 0.277 287 L C 1.821 178.870 176.870 0.299 0.000 1.308 287 L CA -0.040 55.029 54.840 0.382 0.000 0.976 287 L CB -0.189 42.175 42.059 0.509 0.000 1.383 287 L HN -0.089 nan 8.230 nan 0.000 0.572 288 S N -1.172 114.650 115.700 0.203 0.000 2.493 288 S HA -0.163 4.307 4.470 0.000 0.000 0.243 288 S C 1.440 176.100 174.600 0.100 0.000 0.991 288 S CA 0.804 59.080 58.200 0.127 0.000 0.957 288 S CB -0.069 63.170 63.200 0.066 0.000 0.756 288 S HN 0.492 nan 8.310 nan 0.000 0.521 289 Q N 0.165 120.035 119.800 0.118 0.000 2.319 289 Q HA 0.280 4.620 4.340 0.000 0.000 0.202 289 Q C 0.577 176.647 176.000 0.117 0.000 0.896 289 Q CA -0.129 55.733 55.803 0.098 0.000 0.942 289 Q CB -0.534 28.258 28.738 0.091 0.000 1.083 289 Q HN 0.673 nan 8.270 nan 0.000 0.510 290 C N 2.035 121.424 119.300 0.148 0.000 2.633 290 C HA 0.143 4.603 4.460 0.000 0.000 0.415 290 C C 1.723 176.792 174.990 0.133 0.000 1.393 290 C CA -0.307 58.813 59.018 0.171 0.000 1.700 290 C CB 0.155 28.039 27.740 0.240 0.000 2.541 290 C HN 0.330 nan 8.230 nan 0.000 0.603 291 R N 3.239 123.837 120.500 0.163 0.000 2.120 291 R HA -0.028 4.312 4.340 0.000 0.000 0.234 291 R C 1.607 178.003 176.300 0.159 0.000 1.123 291 R CA 1.457 57.651 56.100 0.158 0.000 0.975 291 R CB -0.724 29.712 30.300 0.228 0.000 0.866 291 R HN 0.896 nan 8.270 nan 0.000 0.446 292 F N 0.116 120.094 119.950 0.047 0.000 2.102 292 F HA -0.160 4.367 4.527 0.000 0.000 0.298 292 F C 1.902 177.736 175.800 0.056 0.000 1.105 292 F CA 1.225 59.262 58.000 0.062 0.000 1.239 292 F CB -0.441 38.601 39.000 0.070 0.000 0.991 292 F HN -0.225 nan 8.300 nan 0.000 0.474 293 V N 0.785 120.682 119.914 -0.028 0.000 2.295 293 V HA -0.320 3.800 4.120 0.000 0.000 0.246 293 V C 2.416 178.361 176.094 -0.249 0.000 1.049 293 V CA 2.249 64.431 62.300 -0.197 0.000 1.024 293 V CB -0.755 30.973 31.823 -0.160 0.000 0.648 293 V HN 0.258 nan 8.190 nan 0.000 0.447 294 K N -0.390 119.942 120.400 -0.113 0.000 2.020 294 K HA -0.249 4.072 4.320 0.000 0.000 0.212 294 K C 2.145 178.655 176.600 -0.151 0.000 1.050 294 K CA 1.882 58.112 56.287 -0.096 0.000 0.929 294 K CB -0.532 31.951 32.500 -0.028 0.000 0.714 294 K HN 0.257 nan 8.250 nan 0.000 0.443 295 L N 0.832 121.965 121.223 -0.149 0.000 2.012 295 L HA -0.190 4.150 4.340 0.000 0.000 0.210 295 L C 2.173 178.886 176.870 -0.262 0.000 1.073 295 L CA 1.731 56.469 54.840 -0.170 0.000 0.748 295 L CB -0.202 41.771 42.059 -0.142 0.000 0.891 295 L HN 0.203 nan 8.230 nan 0.000 0.431 296 M N -1.129 118.219 119.600 -0.420 0.000 2.216 296 M HA -0.047 4.433 4.480 0.000 0.000 0.264 296 M C 2.054 177.992 176.300 -0.603 0.000 1.080 296 M CA 1.442 56.431 55.300 -0.519 0.000 1.153 296 M CB -0.960 31.214 32.600 -0.710 0.000 1.356 296 M HN 0.155 nan 8.290 nan 0.000 0.432 297 K N -0.002 119.960 120.400 -0.730 0.000 2.284 297 K HA 0.294 4.614 4.320 0.000 0.000 0.198 297 K C 0.810 177.201 176.600 -0.349 0.000 1.048 297 K CA 0.745 56.588 56.287 -0.740 0.000 0.987 297 K CB 0.241 32.163 32.500 -0.964 0.000 0.800 297 K HN 0.456 nan 8.250 nan 0.000 0.486 298 G N 1.692 110.353 108.800 -0.232 0.000 2.699 298 G HA2 -0.246 3.714 3.960 0.000 0.000 0.686 298 G HA3 -0.246 3.714 3.960 0.000 0.000 0.686 298 G C 0.111 174.985 174.900 -0.044 0.000 1.301 298 G CA -0.080 44.950 45.100 -0.117 0.000 0.816 298 G HN 0.139 nan 8.290 nan 0.000 0.595 299 Q N -0.416 119.365 119.800 -0.032 0.000 2.245 299 Q HA 0.229 4.569 4.340 0.000 0.000 0.201 299 Q C 2.747 178.741 176.000 -0.010 0.000 0.955 299 Q CA 1.968 57.761 55.803 -0.016 0.000 0.870 299 Q CB -0.181 28.545 28.738 -0.019 0.000 0.945 299 Q HN 0.643 nan 8.270 nan 0.000 0.461 300 L N -0.765 120.455 121.223 -0.006 0.000 2.046 300 L HA -0.187 4.153 4.340 0.000 0.000 0.208 300 L C 2.096 178.965 176.870 -0.001 0.000 1.077 300 L CA 1.542 56.378 54.840 -0.007 0.000 0.747 300 L CB -0.629 41.427 42.059 -0.004 0.000 0.896 300 L HN 0.315 nan 8.230 nan 0.000 0.432 301 Y N 0.914 121.160 120.300 -0.090 0.000 2.128 301 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 301 Y C 2.414 178.274 175.900 -0.066 0.000 1.154 301 Y CA 1.596 59.640 58.100 -0.094 0.000 1.149 301 Y CB -0.220 38.145 38.460 -0.158 0.000 0.976 301 Y HN 0.013 nan 8.280 nan 0.000 0.505 302 I N 0.093 120.639 120.570 -0.040 0.000 2.361 302 I HA -0.300 3.870 4.170 0.000 0.000 0.251 302 I C 1.722 177.760 176.117 -0.131 0.000 1.133 302 I CA 1.473 62.722 61.300 -0.084 0.000 1.413 302 I CB -0.402 37.602 38.000 0.007 0.000 1.073 302 I HN 0.257 nan 8.210 nan 0.000 0.424 303 D N 0.270 120.606 120.400 -0.107 0.000 2.123 303 D HA -0.106 4.534 4.640 0.000 0.000 0.200 303 D C 2.248 178.473 176.300 -0.126 0.000 0.976 303 D CA 1.380 55.324 54.000 -0.094 0.000 0.831 303 D CB -0.294 40.469 40.800 -0.062 0.000 0.974 303 D HN 0.202 nan 8.370 nan 0.000 0.469 304 T N 0.541 114.996 114.554 -0.163 0.000 2.867 304 T HA -0.066 4.284 4.350 0.000 0.000 0.268 304 T C 2.192 176.765 174.700 -0.211 0.000 1.057 304 T CA 0.428 62.428 62.100 -0.166 0.000 1.136 304 T CB -0.146 68.625 68.868 -0.160 0.000 0.874 304 T HN -0.046 nan 8.240 nan 0.000 0.466 305 V N 1.423 121.141 119.914 -0.328 0.000 2.343 305 V HA -0.135 3.985 4.120 0.000 0.000 0.247 305 V C 2.760 178.758 176.094 -0.160 0.000 1.051 305 V CA 1.826 63.957 62.300 -0.282 0.000 1.036 305 V CB -0.888 30.725 31.823 -0.350 0.000 0.654 305 V HN 0.527 nan 8.190 nan 0.000 0.451 306 A N -0.457 122.275 122.820 -0.146 0.000 2.021 306 A HA 0.229 4.549 4.320 0.000 0.000 0.216 306 A C 2.087 179.610 177.584 -0.102 0.000 1.163 306 A CA 1.063 53.027 52.037 -0.122 0.000 0.676 306 A CB -0.425 18.511 19.000 -0.107 0.000 0.818 306 A HN 0.547 nan 8.150 nan 0.000 0.453 307 A N -1.178 121.585 122.820 -0.095 0.000 2.236 307 A HA 0.275 4.596 4.320 0.000 0.000 0.214 307 A C 1.230 178.776 177.584 -0.064 0.000 1.287 307 A CA 1.059 53.052 52.037 -0.074 0.000 0.909 307 A CB -0.337 18.623 19.000 -0.067 0.000 0.839 307 A HN 0.410 nan 8.150 nan 0.000 0.486 308 K N -0.756 119.603 120.400 -0.068 0.000 2.618 308 K HA 0.138 4.458 4.320 0.000 0.000 0.205 308 K C -1.947 174.626 176.600 -0.045 0.000 1.445 308 K CA -0.292 55.965 56.287 -0.051 0.000 1.034 308 K CB 0.642 33.115 32.500 -0.044 0.000 1.209 308 K HN 0.463 nan 8.250 nan 0.000 0.627 309 P HA 0.000 nan 4.420 nan 0.000 0.216 309 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 309 P CB 0.000 31.655 31.700 -0.075 0.000 0.726