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 1ynw_1_B DATA FIRST_RESID 234 DATA SEQUENCE ICAICGDRSS GKHYGVYSCE GCKGFFKRTV RKDLTYTCRD NKDCLIDKRQ DATA SEQUENCE RNRCQYCRYQ KCLAMGMKRE AVQ 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 234 I HA 0.000 nan 4.170 nan 0.000 0.000 234 I C 0.000 176.113 176.117 -0.006 0.000 0.000 234 I CA 0.000 61.255 61.300 -0.075 0.000 0.000 234 I CB 0.000 37.945 38.000 -0.092 0.000 0.000 235 C N 5.800 125.117 119.300 0.028 0.000 2.442 235 C HA 0.577 5.037 4.460 0.000 0.000 0.362 235 C C 1.818 176.833 174.990 0.043 0.000 1.242 235 C CA 0.232 59.288 59.018 0.063 0.000 1.741 235 C CB -0.213 27.559 27.740 0.055 0.000 2.378 235 C HN 0.931 nan 8.230 nan 0.000 0.549 236 A N 5.725 128.583 122.820 0.062 0.000 2.225 236 A HA -0.014 4.306 4.320 0.000 0.000 0.215 236 A C 1.575 179.162 177.584 0.005 0.000 1.164 236 A CA 1.380 53.437 52.037 0.033 0.000 0.710 236 A CB -0.362 18.665 19.000 0.045 0.000 0.780 236 A HN 0.857 nan 8.150 nan 0.000 0.473 237 I N -0.988 119.585 120.570 0.006 0.000 3.025 237 I HA -0.055 4.115 4.170 0.000 0.000 0.236 237 I C 2.571 178.682 176.117 -0.011 0.000 1.063 237 I CA 1.345 62.639 61.300 -0.010 0.000 1.476 237 I CB -1.618 36.379 38.000 -0.005 0.000 1.331 237 I HN 0.546 nan 8.210 nan 0.000 0.457 238 C N 0.354 119.651 119.300 -0.004 0.000 2.673 238 C HA 0.587 5.047 4.460 0.000 0.000 0.264 238 C C 1.933 176.917 174.990 -0.009 0.000 1.304 238 C CA 0.171 59.181 59.018 -0.014 0.000 1.727 238 C CB -0.316 27.413 27.740 -0.019 0.000 1.932 238 C HN 0.789 nan 8.230 nan 0.000 0.563 239 G N 0.939 109.738 108.800 -0.001 0.000 2.527 239 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 239 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 239 G C 0.026 174.925 174.900 -0.002 0.000 1.177 239 G CA 0.522 45.619 45.100 -0.004 0.000 0.695 239 G HN 0.720 nan 8.290 nan 0.000 0.517 240 D N 1.204 121.604 120.400 -0.000 0.000 2.404 240 D HA 0.138 4.778 4.640 0.000 0.000 0.229 240 D C 1.063 177.368 176.300 0.009 0.000 1.292 240 D CA 0.307 54.309 54.000 0.003 0.000 0.887 240 D CB 0.224 41.028 40.800 0.006 0.000 1.246 240 D HN 0.547 nan 8.370 nan 0.000 0.524 241 R N 0.136 120.641 120.500 0.009 0.000 2.678 241 R HA 0.062 4.402 4.340 0.000 0.000 0.264 241 R C -0.356 175.964 176.300 0.032 0.000 0.995 241 R CA 0.443 56.550 56.100 0.011 0.000 1.098 241 R CB 0.244 30.551 30.300 0.012 0.000 0.949 241 R HN 0.222 nan 8.270 nan 0.000 0.422 242 S N 1.158 116.878 115.700 0.033 0.000 2.448 242 S HA 0.120 4.590 4.470 0.000 0.000 0.320 242 S C 1.152 175.815 174.600 0.105 0.000 1.071 242 S CA -0.161 58.089 58.200 0.084 0.000 1.113 242 S CB 0.874 64.129 63.200 0.092 0.000 0.972 242 S HN 0.728 nan 8.310 nan 0.000 0.465 243 S N 4.254 120.039 115.700 0.143 0.000 2.402 243 S HA 0.226 4.696 4.470 0.000 0.000 0.233 243 S C 1.137 175.813 174.600 0.128 0.000 1.030 243 S CA 0.864 59.153 58.200 0.149 0.000 1.003 243 S CB -0.709 62.632 63.200 0.234 0.000 0.813 243 S HN 1.604 nan 8.310 nan 0.000 0.477 244 G N -0.655 108.246 108.800 0.168 0.000 2.368 244 G HA2 0.434 4.395 3.960 0.000 0.000 0.302 244 G HA3 0.434 4.395 3.960 0.000 0.000 0.302 244 G C -0.579 174.329 174.900 0.013 0.000 1.329 244 G CA -0.359 44.819 45.100 0.131 0.000 0.935 244 G HN 0.623 nan 8.290 nan 0.000 0.590 245 K N -0.252 120.021 120.400 -0.210 0.000 2.397 245 K HA 0.589 4.909 4.320 0.000 0.000 0.265 245 K C 0.119 176.428 176.600 -0.485 0.000 0.982 245 K CA 0.746 56.787 56.287 -0.410 0.000 0.931 245 K CB 0.046 32.213 32.500 -0.555 0.000 0.943 245 K HN 1.067 nan 8.250 nan 0.000 0.501 246 H N -0.692 118.244 119.070 -0.223 0.000 3.079 246 H HA 0.190 4.746 4.556 0.000 0.000 0.356 246 H C -0.635 174.530 175.328 -0.272 0.000 1.221 246 H CA -0.615 55.219 56.048 -0.357 0.000 1.185 246 H CB 1.027 30.632 29.762 -0.262 0.000 1.882 246 H HN 0.708 nan 8.280 nan 0.000 0.543 247 Y N 0.709 121.098 120.300 0.149 0.000 2.975 247 Y HA -0.244 4.306 4.550 0.000 0.000 0.218 247 Y C 1.564 177.470 175.900 0.010 0.000 1.125 247 Y CA 1.437 59.607 58.100 0.116 0.000 1.098 247 Y CB -2.004 36.616 38.460 0.267 0.000 1.204 247 Y HN 1.085 nan 8.280 nan 0.000 0.568 248 G N -2.539 106.262 108.800 0.000 0.000 2.157 248 G HA2 -0.095 3.865 3.960 0.000 0.000 0.248 248 G HA3 -0.095 3.865 3.960 0.000 0.000 0.248 248 G C -0.334 174.496 174.900 -0.117 0.000 0.979 248 G CA -0.210 44.855 45.100 -0.058 0.000 0.650 248 G HN 0.868 nan 8.290 nan 0.000 0.529 249 V N -0.170 119.669 119.914 -0.125 0.000 2.817 249 V HA 0.478 4.598 4.120 0.000 0.000 0.303 249 V C -0.021 176.016 176.094 -0.095 0.000 1.151 249 V CA -1.807 60.412 62.300 -0.134 0.000 0.929 249 V CB 1.401 33.179 31.823 -0.074 0.000 1.030 249 V HN 0.256 nan 8.190 nan 0.000 0.427 250 Y N 2.656 122.952 120.300 -0.008 0.000 2.903 250 Y HA 0.371 4.921 4.550 0.000 0.000 0.338 250 Y C 1.066 176.991 175.900 0.042 0.000 1.265 250 Y CA 1.187 59.294 58.100 0.011 0.000 1.532 250 Y CB 0.540 38.998 38.460 -0.003 0.000 1.293 250 Y HN 0.893 nan 8.280 nan 0.000 0.609 251 S N 0.546 116.406 115.700 0.266 0.000 2.580 251 S HA 0.436 4.906 4.470 0.000 0.000 0.281 251 S C -0.499 174.205 174.600 0.173 0.000 1.129 251 S CA -1.284 57.024 58.200 0.181 0.000 0.862 251 S CB -0.260 63.025 63.200 0.141 0.000 1.090 251 S HN 1.080 nan 8.310 nan 0.000 0.451 252 C N 1.428 120.790 119.300 0.104 0.000 2.767 252 C HA 0.480 4.940 4.460 0.000 0.000 0.353 252 C C 1.987 177.008 174.990 0.053 0.000 1.376 252 C CA -0.133 58.932 59.018 0.077 0.000 2.284 252 C CB -0.568 27.202 27.740 0.050 0.000 2.535 252 C HN 0.930 nan 8.230 nan 0.000 0.745 253 E N 1.067 121.291 120.200 0.041 0.000 2.077 253 E HA -0.028 4.322 4.350 0.000 0.000 0.193 253 E C 2.314 178.928 176.600 0.023 0.000 0.989 253 E CA 1.807 58.211 56.400 0.006 0.000 0.800 253 E CB -0.913 28.804 29.700 0.029 0.000 0.746 253 E HN 0.994 nan 8.360 nan 0.000 0.452 254 G N 1.101 109.929 108.800 0.047 0.000 2.480 254 G HA2 -0.299 3.661 3.960 0.000 0.000 0.216 254 G HA3 -0.299 3.661 3.960 0.000 0.000 0.216 254 G C 1.830 176.811 174.900 0.135 0.000 1.200 254 G CA 1.187 46.331 45.100 0.074 0.000 0.782 254 G HN 0.341 nan 8.290 nan 0.000 0.554 255 C N 0.574 119.949 119.300 0.125 0.000 2.430 255 C HA 0.097 4.558 4.460 0.000 0.000 0.288 255 C C 2.594 177.722 174.990 0.231 0.000 1.448 255 C CA 0.908 60.048 59.018 0.203 0.000 1.784 255 C CB -0.829 26.986 27.740 0.125 0.000 1.776 255 C HN 0.624 nan 8.230 nan 0.000 0.547 256 K N 1.286 121.768 120.400 0.137 0.000 2.029 256 K HA -0.011 4.310 4.320 0.000 0.000 0.205 256 K C 2.261 178.991 176.600 0.216 0.000 1.042 256 K CA 1.612 57.987 56.287 0.147 0.000 0.949 256 K CB -0.699 31.666 32.500 -0.226 0.000 0.740 256 K HN 0.365 nan 8.250 nan 0.000 0.442 257 G N 1.105 109.991 108.800 0.143 0.000 2.446 257 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 257 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 257 G C 1.371 176.363 174.900 0.154 0.000 1.168 257 G CA 0.869 46.048 45.100 0.132 0.000 0.771 257 G HN 0.452 nan 8.290 nan 0.000 0.551 258 F N 0.584 120.595 119.950 0.103 0.000 2.202 258 F HA 0.038 4.565 4.527 0.000 0.000 0.301 258 F C 1.918 177.839 175.800 0.202 0.000 1.082 258 F CA 0.983 59.055 58.000 0.120 0.000 1.313 258 F CB -0.265 38.793 39.000 0.097 0.000 1.024 258 F HN 0.133 nan 8.300 nan 0.000 0.495 259 F N 0.799 120.610 119.950 -0.231 0.000 2.416 259 F HA 0.090 4.617 4.527 0.000 0.000 0.296 259 F C 2.224 177.832 175.800 -0.320 0.000 1.099 259 F CA 1.160 58.971 58.000 -0.315 0.000 1.427 259 F CB -0.569 38.340 39.000 -0.151 0.000 1.079 259 F HN -0.043 nan 8.300 nan 0.000 0.536 260 K N 0.355 120.591 120.400 -0.273 0.000 1.974 260 K HA -0.104 4.216 4.320 0.000 0.000 0.211 260 K C 2.298 178.718 176.600 -0.300 0.000 1.039 260 K CA 1.061 57.135 56.287 -0.355 0.000 0.947 260 K CB -0.233 32.206 32.500 -0.101 0.000 0.735 260 K HN 0.030 nan 8.250 nan 0.000 0.441 261 R N 0.212 120.616 120.500 -0.160 0.000 2.159 261 R HA -0.200 4.140 4.340 0.000 0.000 0.249 261 R C 2.382 178.563 176.300 -0.198 0.000 1.136 261 R CA 2.458 58.486 56.100 -0.119 0.000 0.951 261 R CB -1.012 29.277 30.300 -0.019 0.000 0.876 261 R HN 0.399 nan 8.270 nan 0.000 0.440 262 T N 0.646 115.021 114.554 -0.298 0.000 2.624 262 T HA -0.180 4.170 4.350 0.000 0.000 0.268 262 T C 1.969 176.436 174.700 -0.389 0.000 1.041 262 T CA 1.898 63.787 62.100 -0.351 0.000 1.159 262 T CB -0.307 68.276 68.868 -0.475 0.000 0.863 262 T HN 0.040 nan 8.240 nan 0.000 0.434 263 V N 1.552 121.189 119.914 -0.461 0.000 2.229 263 V HA -0.126 3.994 4.120 0.000 0.000 0.243 263 V C 2.651 178.582 176.094 -0.272 0.000 1.042 263 V CA 1.449 63.509 62.300 -0.399 0.000 1.000 263 V CB -0.532 30.975 31.823 -0.526 0.000 0.637 263 V HN 0.302 nan 8.190 nan 0.000 0.446 264 R N 0.537 120.891 120.500 -0.243 0.000 2.244 264 R HA -0.178 4.162 4.340 0.000 0.000 0.252 264 R C 1.632 177.851 176.300 -0.135 0.000 1.177 264 R CA 1.139 57.144 56.100 -0.158 0.000 1.004 264 R CB -0.425 29.801 30.300 -0.123 0.000 0.873 264 R HN 0.415 nan 8.270 nan 0.000 0.469 265 K N -0.221 120.084 120.400 -0.157 0.000 2.374 265 K HA 0.026 4.346 4.320 0.000 0.000 0.202 265 K C -0.060 176.439 176.600 -0.168 0.000 1.040 265 K CA -0.103 56.103 56.287 -0.135 0.000 1.085 265 K CB 0.100 32.534 32.500 -0.110 0.000 0.873 265 K HN 0.003 nan 8.250 nan 0.000 0.539 266 D N 1.109 121.384 120.400 -0.209 0.000 2.792 266 D HA -0.201 4.439 4.640 0.000 0.000 0.231 266 D C -0.617 175.510 176.300 -0.288 0.000 1.160 266 D CA 0.366 54.227 54.000 -0.233 0.000 0.697 266 D CB -1.211 39.490 40.800 -0.165 0.000 1.070 266 D HN 0.196 nan 8.370 nan 0.000 0.426 267 L N -0.616 120.399 121.223 -0.348 0.000 2.482 267 L HA 0.255 4.595 4.340 0.000 0.000 0.273 267 L C 0.907 177.367 176.870 -0.683 0.000 1.228 267 L CA 0.430 54.999 54.840 -0.451 0.000 0.827 267 L CB 0.557 42.354 42.059 -0.436 0.000 1.099 267 L HN 0.040 nan 8.230 nan 0.000 0.494 268 T N 0.671 114.830 114.554 -0.658 0.000 2.937 268 T HA 0.503 4.853 4.350 0.000 0.000 0.297 268 T C -0.882 173.527 174.700 -0.484 0.000 0.991 268 T CA -0.553 61.215 62.100 -0.553 0.000 0.990 268 T CB 0.673 69.392 68.868 -0.249 0.000 0.991 268 T HN 0.187 nan 8.240 nan 0.000 0.440 269 Y N 1.148 121.501 120.300 0.088 0.000 2.488 269 Y HA 0.665 5.215 4.550 0.000 0.000 0.325 269 Y C 1.172 177.145 175.900 0.122 0.000 1.204 269 Y CA -1.126 57.060 58.100 0.143 0.000 1.229 269 Y CB 1.185 39.792 38.460 0.244 0.000 1.274 269 Y HN 0.568 nan 8.280 nan 0.000 0.493 270 T N -1.970 112.693 114.554 0.182 0.000 2.824 270 T HA 0.331 4.681 4.350 0.000 0.000 0.282 270 T C -0.816 173.846 174.700 -0.063 0.000 0.993 270 T CA -0.834 61.223 62.100 -0.072 0.000 0.967 270 T CB 0.903 69.728 68.868 -0.073 0.000 0.960 270 T HN 0.841 nan 8.240 nan 0.000 0.441 271 C N 3.685 122.799 119.300 -0.310 0.000 2.627 271 C HA 0.367 4.827 4.460 0.000 0.000 0.404 271 C C 2.060 177.027 174.990 -0.039 0.000 1.340 271 C CA -0.247 58.724 59.018 -0.078 0.000 1.758 271 C CB -0.652 27.042 27.740 -0.076 0.000 2.501 271 C HN 1.127 nan 8.230 nan 0.000 0.588 272 R N 2.553 123.065 120.500 0.021 0.000 2.237 272 R HA 0.037 4.377 4.340 0.000 0.000 0.219 272 R C 0.817 177.123 176.300 0.010 0.000 1.080 272 R CA 1.729 57.836 56.100 0.013 0.000 0.995 272 R CB -0.072 30.242 30.300 0.024 0.000 0.875 272 R HN 0.852 nan 8.270 nan 0.000 0.462 273 D N -2.645 117.768 120.400 0.021 0.000 3.808 273 D HA 0.038 4.678 4.640 0.000 0.000 0.179 273 D C -0.081 176.235 176.300 0.027 0.000 1.365 273 D CA -0.482 53.530 54.000 0.021 0.000 1.305 273 D CB -0.379 40.437 40.800 0.026 0.000 1.303 273 D HN -0.103 nan 8.370 nan 0.000 0.438 274 N N 0.441 119.164 118.700 0.039 0.000 2.461 274 N HA -0.006 4.734 4.740 0.000 0.000 0.188 274 N C -0.507 175.048 175.510 0.075 0.000 1.134 274 N CA 0.397 53.473 53.050 0.044 0.000 0.878 274 N CB -0.013 38.495 38.487 0.036 0.000 0.972 274 N HN 0.210 nan 8.380 nan 0.000 0.456 275 K N -0.023 120.445 120.400 0.114 0.000 3.167 275 K HA -0.160 4.160 4.320 0.000 0.000 0.272 275 K C -1.024 175.663 176.600 0.144 0.000 1.137 275 K CA 1.006 57.417 56.287 0.206 0.000 0.800 275 K CB -1.558 31.091 32.500 0.248 0.000 1.253 275 K HN 0.515 nan 8.250 nan 0.000 0.497 276 D N -1.701 118.755 120.400 0.093 0.000 2.848 276 D HA 0.050 4.690 4.640 0.000 0.000 0.303 276 D C 0.198 176.521 176.300 0.039 0.000 1.665 276 D CA -0.402 53.632 54.000 0.056 0.000 0.807 276 D CB -0.936 39.890 40.800 0.044 0.000 1.288 276 D HN 0.136 nan 8.370 nan 0.000 0.441 277 C N 0.959 120.287 119.300 0.047 0.000 2.641 277 C HA 0.235 4.695 4.460 0.000 0.000 0.412 277 C C 0.943 175.938 174.990 0.009 0.000 1.312 277 C CA -0.811 58.224 59.018 0.027 0.000 1.838 277 C CB -0.565 27.194 27.740 0.033 0.000 2.682 277 C HN 0.533 nan 8.230 nan 0.000 0.627 278 L N 3.960 125.183 121.223 0.000 0.000 2.281 278 L HA 0.462 4.802 4.340 0.000 0.000 0.285 278 L C -0.380 176.478 176.870 -0.020 0.000 1.074 278 L CA 0.125 54.960 54.840 -0.008 0.000 0.817 278 L CB 0.000 42.054 42.059 -0.008 0.000 1.168 278 L HN 0.509 nan 8.230 nan 0.000 0.434 279 I N 5.307 125.862 120.570 -0.026 0.000 2.312 279 I HA 0.389 4.559 4.170 0.000 0.000 0.290 279 I C -0.595 175.501 176.117 -0.034 0.000 1.008 279 I CA -0.165 61.111 61.300 -0.039 0.000 1.226 279 I CB 0.813 38.785 38.000 -0.047 0.000 1.371 279 I HN 0.718 nan 8.210 nan 0.000 0.468 280 D N 4.483 124.860 120.400 -0.038 0.000 2.615 280 D HA 0.206 4.846 4.640 0.000 0.000 0.267 280 D C 0.558 176.838 176.300 -0.033 0.000 1.236 280 D CA -0.785 53.197 54.000 -0.029 0.000 0.839 280 D CB 1.100 41.886 40.800 -0.022 0.000 1.380 280 D HN 0.244 nan 8.370 nan 0.000 0.433 281 K N -0.300 120.085 120.400 -0.024 0.000 2.071 281 K HA -0.359 3.961 4.320 0.000 0.000 0.217 281 K C 2.350 178.934 176.600 -0.028 0.000 1.054 281 K CA 3.441 59.715 56.287 -0.023 0.000 0.937 281 K CB -0.283 32.208 32.500 -0.014 0.000 0.719 281 K HN 0.474 nan 8.250 nan 0.000 0.454 282 R N 1.071 121.556 120.500 -0.025 0.000 2.062 282 R HA -0.106 4.234 4.340 0.000 0.000 0.231 282 R C 1.610 177.890 176.300 -0.034 0.000 1.136 282 R CA 1.927 58.012 56.100 -0.025 0.000 0.948 282 R CB -1.364 28.924 30.300 -0.019 0.000 0.845 282 R HN 0.776 nan 8.270 nan 0.000 0.430 283 Q N 0.678 120.455 119.800 -0.037 0.000 2.824 283 Q HA 0.248 4.588 4.340 0.000 0.000 0.371 283 Q C 0.519 176.480 176.000 -0.066 0.000 1.071 283 Q CA -0.339 55.437 55.803 -0.046 0.000 1.064 283 Q CB 0.707 29.425 28.738 -0.034 0.000 1.332 283 Q HN 0.722 nan 8.270 nan 0.000 0.445 284 R N -0.275 120.174 120.500 -0.085 0.000 2.290 284 R HA 0.202 4.542 4.340 0.000 0.000 0.197 284 R C 0.413 176.596 176.300 -0.195 0.000 0.913 284 R CA -0.024 56.001 56.100 -0.125 0.000 1.040 284 R CB 0.165 30.399 30.300 -0.110 0.000 0.992 284 R HN 0.197 nan 8.270 nan 0.000 0.500 285 N N 0.722 119.327 118.700 -0.159 0.000 2.236 285 N HA -0.001 4.739 4.740 0.000 0.000 0.196 285 N C 1.932 177.358 175.510 -0.139 0.000 1.114 285 N CA 0.647 53.585 53.050 -0.186 0.000 0.859 285 N CB 0.446 38.854 38.487 -0.132 0.000 0.982 285 N HN 0.352 nan 8.380 nan 0.000 0.493 286 R N 1.090 121.530 120.500 -0.101 0.000 2.096 286 R HA -0.077 4.264 4.340 0.000 0.000 0.240 286 R C 1.436 177.703 176.300 -0.056 0.000 1.139 286 R CA 1.676 57.739 56.100 -0.062 0.000 0.952 286 R CB -1.361 28.913 30.300 -0.043 0.000 0.854 286 R HN 0.374 nan 8.270 nan 0.000 0.436 287 C N -0.525 118.730 119.300 -0.074 0.000 2.478 287 C HA 0.427 4.887 4.460 0.000 0.000 0.334 287 C C 1.342 176.271 174.990 -0.101 0.000 1.106 287 C CA -0.740 58.258 59.018 -0.034 0.000 1.363 287 C CB 1.059 28.825 27.740 0.042 0.000 1.941 287 C HN 0.710 nan 8.230 nan 0.000 0.436 288 Q N 2.169 121.863 119.800 -0.177 0.000 2.096 288 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 288 Q C 1.325 177.211 176.000 -0.189 0.000 0.982 288 Q CA 2.195 57.718 55.803 -0.466 0.000 0.850 288 Q CB -0.132 28.095 28.738 -0.852 0.000 0.901 288 Q HN 0.972 nan 8.270 nan 0.000 0.422 289 Y N 0.934 121.260 120.300 0.045 0.000 2.030 289 Y HA -0.348 4.202 4.550 0.000 0.000 0.274 289 Y C 2.372 178.417 175.900 0.242 0.000 1.153 289 Y CA 1.639 59.909 58.100 0.284 0.000 1.115 289 Y CB -0.768 37.828 38.460 0.226 0.000 0.969 289 Y HN 0.139 nan 8.280 nan 0.000 0.488 290 C N 0.901 120.244 119.300 0.073 0.000 2.411 290 C HA -0.131 4.329 4.460 0.000 0.000 0.279 290 C C 2.760 177.721 174.990 -0.049 0.000 1.288 290 C CA 1.264 60.252 59.018 -0.050 0.000 1.764 290 C CB -1.527 26.248 27.740 0.059 0.000 1.974 290 C HN 0.598 nan 8.230 nan 0.000 0.498 291 R N -0.055 120.423 120.500 -0.036 0.000 2.107 291 R HA -0.175 4.165 4.340 0.000 0.000 0.223 291 R C 2.349 178.770 176.300 0.201 0.000 1.138 291 R CA 2.040 58.116 56.100 -0.040 0.000 0.900 291 R CB -0.967 29.108 30.300 -0.375 0.000 0.814 291 R HN 0.514 nan 8.270 nan 0.000 0.437 292 Y N 1.657 122.220 120.300 0.438 0.000 2.062 292 Y HA -0.399 4.152 4.550 0.000 0.000 0.276 292 Y C 2.491 178.481 175.900 0.149 0.000 1.189 292 Y CA 2.321 60.694 58.100 0.455 0.000 1.130 292 Y CB -0.437 38.298 38.460 0.459 0.000 0.959 292 Y HN 0.292 nan 8.280 nan 0.000 0.499 293 Q N 0.715 120.509 119.800 -0.010 0.000 2.133 293 Q HA -0.282 4.058 4.340 0.000 0.000 0.208 293 Q C 2.354 178.227 176.000 -0.212 0.000 0.991 293 Q CA 2.227 57.902 55.803 -0.214 0.000 0.867 293 Q CB -0.538 27.959 28.738 -0.402 0.000 0.911 293 Q HN 0.602 nan 8.270 nan 0.000 0.417 294 K N -0.334 119.979 120.400 -0.144 0.000 2.026 294 K HA -0.132 4.188 4.320 0.000 0.000 0.208 294 K C 2.283 178.780 176.600 -0.173 0.000 1.048 294 K CA 1.427 57.642 56.287 -0.119 0.000 0.929 294 K CB -0.125 32.331 32.500 -0.073 0.000 0.713 294 K HN 0.223 nan 8.250 nan 0.000 0.439 295 C N 1.059 120.232 119.300 -0.211 0.000 2.363 295 C HA -0.198 4.262 4.460 0.000 0.000 0.274 295 C C 2.577 177.312 174.990 -0.424 0.000 1.183 295 C CA 1.012 59.812 59.018 -0.363 0.000 1.771 295 C CB -1.096 26.355 27.740 -0.482 0.000 2.059 295 C HN 0.499 nan 8.230 nan 0.000 0.455 296 L N 1.065 122.031 121.223 -0.428 0.000 1.989 296 L HA -0.205 4.135 4.340 0.000 0.000 0.211 296 L C 2.929 179.693 176.870 -0.176 0.000 1.071 296 L CA 1.827 56.502 54.840 -0.276 0.000 0.749 296 L CB -1.042 40.881 42.059 -0.227 0.000 0.890 296 L HN 0.383 nan 8.230 nan 0.000 0.431 297 A N -0.403 122.324 122.820 -0.154 0.000 1.958 297 A HA -0.247 4.073 4.320 0.000 0.000 0.221 297 A C 2.134 179.665 177.584 -0.088 0.000 1.178 297 A CA 1.946 53.925 52.037 -0.097 0.000 0.642 297 A CB -0.448 18.502 19.000 -0.084 0.000 0.816 297 A HN 0.369 nan 8.150 nan 0.000 0.453 298 M N -1.373 118.159 119.600 -0.113 0.000 2.618 298 M HA 0.161 4.641 4.480 0.000 0.000 0.240 298 M C 1.344 177.587 176.300 -0.095 0.000 1.123 298 M CA 0.560 55.806 55.300 -0.089 0.000 1.060 298 M CB -0.997 31.550 32.600 -0.089 0.000 1.535 298 M HN 0.879 nan 8.290 nan 0.000 0.507 299 G N 0.825 109.558 108.800 -0.111 0.000 2.140 299 G HA2 -0.213 3.747 3.960 0.000 0.000 0.211 299 G HA3 -0.213 3.747 3.960 0.000 0.000 0.211 299 G C 0.113 174.940 174.900 -0.120 0.000 1.013 299 G CA -0.254 44.791 45.100 -0.092 0.000 0.705 299 G HN 0.406 nan 8.290 nan 0.000 0.508 300 M N 0.430 119.885 119.600 -0.242 0.000 2.200 300 M HA 0.306 4.786 4.480 0.000 0.000 0.355 300 M C 0.645 176.919 176.300 -0.044 0.000 1.283 300 M CA 0.350 55.457 55.300 -0.321 0.000 1.124 300 M CB 0.785 32.736 32.600 -1.082 0.000 1.625 300 M HN 0.125 nan 8.290 nan 0.000 0.463 301 K N 2.316 122.809 120.400 0.155 0.000 2.143 301 K HA 0.319 4.639 4.320 0.000 0.000 0.272 301 K C 0.512 177.314 176.600 0.336 0.000 1.001 301 K CA -0.491 55.926 56.287 0.217 0.000 0.915 301 K CB 1.580 34.172 32.500 0.154 0.000 1.047 301 K HN 0.564 nan 8.250 nan 0.000 0.458 302 R N 1.382 122.007 120.500 0.208 0.000 2.100 302 R HA -0.098 4.242 4.340 0.000 0.000 0.220 302 R C 1.621 177.932 176.300 0.019 0.000 1.091 302 R CA 0.974 57.110 56.100 0.060 0.000 0.986 302 R CB 0.110 30.428 30.300 0.031 0.000 0.888 302 R HN 0.680 nan 8.270 nan 0.000 0.444 303 E N 1.191 121.426 120.200 0.058 0.000 2.516 303 E HA -0.062 4.289 4.350 0.000 0.000 0.199 303 E C 1.211 177.862 176.600 0.085 0.000 1.069 303 E CA 1.012 57.441 56.400 0.049 0.000 0.876 303 E CB 0.138 29.864 29.700 0.043 0.000 0.843 303 E HN 0.297 nan 8.360 nan 0.000 0.530 304 A N 1.048 123.959 122.820 0.151 0.000 2.123 304 A HA 0.152 4.472 4.320 0.000 0.000 0.214 304 A C 1.267 179.035 177.584 0.306 0.000 1.152 304 A CA 0.041 52.223 52.037 0.242 0.000 0.728 304 A CB 0.141 19.362 19.000 0.368 0.000 0.814 304 A HN 0.117 nan 8.150 nan 0.000 0.464 305 V N 0.713 120.719 119.914 0.154 0.000 2.686 305 V HA 0.281 4.402 4.120 0.000 0.000 0.295 305 V C 0.040 176.155 176.094 0.035 0.000 1.057 305 V CA -0.288 62.044 62.300 0.053 0.000 1.012 305 V CB 1.372 33.040 31.823 -0.257 0.000 1.006 305 V HN 0.690 nan 8.190 nan 0.000 0.477 306 Q N 0.000 119.829 119.800 0.049 0.000 2.315 306 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 306 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 306 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481