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 1i3j_1_A DATA FIRST_RESID 149 DATA SEQUENCE KFCKCGVRIQ TSAYTCSKCR NRSGENNSFF NHKHSDITKS KISEKMKGKK DATA SEQUENCE PSNIKKISCD GVIFDCAADA ARHFKISSGL VTYRVKSDKW NWFYIN 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 149 K HA 0.000 nan 4.320 nan 0.000 0.191 149 K C 0.000 176.324 176.600 -0.460 0.000 0.988 149 K CA 0.000 56.137 56.287 -0.250 0.000 0.838 149 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 150 F N 1.941 121.884 119.950 -0.011 0.000 2.508 150 F HA 0.483 5.008 4.527 -0.003 0.000 0.325 150 F C 0.497 176.295 175.800 -0.004 0.000 1.090 150 F CA -0.692 57.304 58.000 -0.006 0.000 0.945 150 F CB 1.554 40.551 39.000 -0.006 0.000 1.156 150 F HN 0.486 nan 8.300 nan 0.000 0.463 151 C N 3.542 122.950 119.300 0.180 0.000 2.595 151 C HA 0.179 4.637 4.460 -0.003 0.000 0.384 151 C C 2.106 177.164 174.990 0.115 0.000 1.289 151 C CA -0.507 58.579 59.018 0.113 0.000 2.372 151 C CB 0.551 28.341 27.740 0.083 0.000 2.593 151 C HN 1.049 nan 8.230 nan 0.000 0.639 152 K N 1.347 121.793 120.400 0.076 0.000 2.160 152 K HA -0.181 4.137 4.320 -0.003 0.000 0.206 152 K C 1.903 178.531 176.600 0.046 0.000 1.047 152 K CA 2.475 58.794 56.287 0.053 0.000 0.930 152 K CB -0.381 32.144 32.500 0.041 0.000 0.720 152 K HN 0.955 nan 8.250 nan 0.000 0.450 153 C N -1.854 117.478 119.300 0.053 0.000 2.456 153 C HA 0.324 4.782 4.460 -0.003 0.000 0.279 153 C C 1.711 176.731 174.990 0.050 0.000 1.427 153 C CA 0.319 59.363 59.018 0.043 0.000 1.778 153 C CB -0.755 27.010 27.740 0.042 0.000 1.842 153 C HN 0.669 nan 8.230 nan 0.000 0.531 154 G N 0.184 109.034 108.800 0.084 0.000 2.316 154 G HA2 -0.107 3.852 3.960 -0.003 0.000 0.203 154 G HA3 -0.107 3.852 3.960 -0.003 0.000 0.203 154 G C 0.176 175.211 174.900 0.225 0.000 0.999 154 G CA 0.386 45.546 45.100 0.099 0.000 0.649 154 G HN 1.568 nan 8.290 nan 0.000 0.489 155 V N -0.474 119.549 119.914 0.181 0.000 3.133 155 V HA 0.768 4.886 4.120 -0.003 0.000 0.305 155 V C 0.773 176.961 176.094 0.157 0.000 1.084 155 V CA -0.860 61.542 62.300 0.170 0.000 1.089 155 V CB 0.726 32.596 31.823 0.078 0.000 1.073 155 V HN 0.434 nan 8.190 nan 0.000 0.477 156 R N 2.438 122.940 120.500 0.003 0.000 2.490 156 R HA 0.759 5.097 4.340 -0.003 0.000 0.278 156 R C -0.132 176.080 176.300 -0.146 0.000 1.069 156 R CA -0.134 55.808 56.100 -0.262 0.000 1.080 156 R CB 0.897 31.010 30.300 -0.311 0.000 1.030 156 R HN 0.910 nan 8.270 nan 0.000 0.491 157 I N -2.417 118.047 120.570 -0.178 0.000 3.102 157 I HA 0.328 4.496 4.170 -0.003 0.000 0.310 157 I C -0.740 175.315 176.117 -0.102 0.000 1.246 157 I CA -1.476 59.770 61.300 -0.090 0.000 0.979 157 I CB 2.092 40.070 38.000 -0.036 0.000 1.267 157 I HN 0.425 nan 8.210 nan 0.000 0.451 158 Q N 1.252 121.017 119.800 -0.058 0.000 2.421 158 Q HA 0.131 4.469 4.340 -0.003 0.000 0.255 158 Q C 1.093 177.064 176.000 -0.047 0.000 1.013 158 Q CA 0.536 56.309 55.803 -0.050 0.000 0.895 158 Q CB 1.038 29.762 28.738 -0.022 0.000 1.271 158 Q HN 0.863 nan 8.270 nan 0.000 0.460 159 T N -2.970 111.553 114.554 -0.051 0.000 2.977 159 T HA -0.138 4.210 4.350 -0.003 0.000 0.271 159 T C 1.640 176.318 174.700 -0.035 0.000 1.105 159 T CA 1.204 63.273 62.100 -0.052 0.000 1.116 159 T CB -0.134 68.706 68.868 -0.048 0.000 0.878 159 T HN 0.592 nan 8.240 nan 0.000 0.509 160 S N 0.764 116.461 115.700 -0.005 0.000 2.527 160 S HA 0.542 5.010 4.470 -0.003 0.000 0.222 160 S C 0.971 175.629 174.600 0.098 0.000 0.985 160 S CA -0.226 57.994 58.200 0.035 0.000 0.921 160 S CB -0.276 62.946 63.200 0.037 0.000 0.772 160 S HN 0.798 nan 8.310 nan 0.000 0.529 161 A N 0.410 123.276 122.820 0.077 0.000 2.293 161 A HA 0.713 5.031 4.320 -0.003 0.000 0.302 161 A C 0.099 177.795 177.584 0.187 0.000 1.119 161 A CA -0.624 51.504 52.037 0.151 0.000 0.823 161 A CB 0.315 19.362 19.000 0.079 0.000 1.097 161 A HN 0.285 nan 8.150 nan 0.000 0.491 162 Y N 0.397 120.697 120.300 0.001 0.000 2.503 162 Y HA 0.165 4.713 4.550 -0.003 0.000 0.277 162 Y C 1.583 177.489 175.900 0.009 0.000 1.102 162 Y CA 1.215 59.318 58.100 0.005 0.000 1.261 162 Y CB 0.270 38.733 38.460 0.006 0.000 1.096 162 Y HN 0.855 nan 8.280 nan 0.000 0.546 163 T N -3.385 111.270 114.554 0.168 0.000 2.711 163 T HA 0.431 4.779 4.350 -0.003 0.000 0.302 163 T C -0.399 174.340 174.700 0.066 0.000 1.373 163 T CA -0.928 61.230 62.100 0.097 0.000 1.000 163 T CB 0.828 69.747 68.868 0.084 0.000 1.483 163 T HN 0.146 nan 8.240 nan 0.000 0.499 164 C N 0.528 119.858 119.300 0.049 0.000 2.480 164 C HA 0.755 5.214 4.460 -0.003 0.000 0.358 164 C C 2.426 177.434 174.990 0.029 0.000 1.309 164 C CA 0.273 59.311 59.018 0.034 0.000 2.465 164 C CB 0.325 28.084 27.740 0.032 0.000 2.379 164 C HN 1.079 nan 8.230 nan 0.000 0.642 165 S N 0.529 116.241 115.700 0.020 0.000 2.383 165 S HA -0.197 4.271 4.470 -0.003 0.000 0.229 165 S C 1.959 176.567 174.600 0.014 0.000 1.030 165 S CA 2.083 60.292 58.200 0.015 0.000 1.002 165 S CB -0.535 62.671 63.200 0.010 0.000 0.829 165 S HN 0.881 nan 8.310 nan 0.000 0.467 166 K N 0.569 120.979 120.400 0.016 0.000 2.097 166 K HA 0.062 4.380 4.320 -0.003 0.000 0.206 166 K C 1.853 178.462 176.600 0.015 0.000 1.049 166 K CA 1.689 57.984 56.287 0.014 0.000 0.933 166 K CB -0.727 31.783 32.500 0.015 0.000 0.717 166 K HN 0.504 nan 8.250 nan 0.000 0.442 167 C N 0.816 120.129 119.300 0.021 0.000 2.562 167 C HA 0.206 4.664 4.460 -0.003 0.000 0.266 167 C C 1.010 176.013 174.990 0.021 0.000 1.382 167 C CA -0.688 58.344 59.018 0.023 0.000 1.742 167 C CB -1.282 26.477 27.740 0.033 0.000 1.812 167 C HN 0.357 nan 8.230 nan 0.000 0.559 168 R N 2.812 123.323 120.500 0.018 0.000 2.522 168 R HA 0.013 4.351 4.340 -0.003 0.000 0.284 168 R C -0.071 176.229 176.300 -0.001 0.000 1.032 168 R CA 0.308 56.414 56.100 0.009 0.000 1.049 168 R CB 0.185 30.487 30.300 0.003 0.000 0.956 168 R HN 0.304 nan 8.270 nan 0.000 0.422 169 N N 3.384 122.079 118.700 -0.009 0.000 2.422 169 N HA 0.073 4.811 4.740 -0.003 0.000 0.264 169 N C -0.439 175.054 175.510 -0.029 0.000 1.063 169 N CA 0.057 53.096 53.050 -0.019 0.000 0.959 169 N CB 0.809 39.281 38.487 -0.026 0.000 1.087 169 N HN 0.625 nan 8.380 nan 0.000 0.483 170 R N 0.589 121.076 120.500 -0.023 0.000 2.572 170 R HA 0.129 4.467 4.340 -0.003 0.000 0.370 170 R C 0.090 176.380 176.300 -0.017 0.000 1.005 170 R CA -0.379 55.711 56.100 -0.017 0.000 1.146 170 R CB 0.321 30.620 30.300 -0.002 0.000 1.390 170 R HN 0.505 nan 8.270 nan 0.000 0.553 171 S N -0.314 115.365 115.700 -0.034 0.000 2.616 171 S HA 0.676 5.144 4.470 -0.003 0.000 0.277 171 S C 1.077 175.622 174.600 -0.091 0.000 1.234 171 S CA -0.028 58.152 58.200 -0.034 0.000 1.028 171 S CB 1.837 65.022 63.200 -0.025 0.000 0.988 171 S HN 0.356 nan 8.310 nan 0.000 0.522 172 G N 2.598 111.357 108.800 -0.068 0.000 2.652 172 G HA2 -0.418 3.540 3.960 -0.003 0.000 0.318 172 G HA3 -0.418 3.540 3.960 -0.003 0.000 0.318 172 G C 0.717 175.245 174.900 -0.620 0.000 1.295 172 G CA 0.731 45.721 45.100 -0.183 0.000 0.999 172 G HN 1.236 nan 8.290 nan 0.000 0.548 173 E N 0.793 120.364 120.200 -1.047 0.000 2.396 173 E HA -0.090 4.258 4.350 -0.003 0.000 0.200 173 E C 1.614 177.814 176.600 -0.668 0.000 1.023 173 E CA 1.375 56.823 56.400 -1.586 0.000 0.857 173 E CB -0.254 28.906 29.700 -0.900 0.000 0.775 173 E HN 0.504 nan 8.360 nan 0.000 0.525 174 N N 0.841 119.327 118.700 -0.357 0.000 2.412 174 N HA -0.031 4.707 4.740 -0.003 0.000 0.184 174 N C 0.025 175.493 175.510 -0.070 0.000 1.101 174 N CA 0.113 53.066 53.050 -0.161 0.000 0.881 174 N CB -0.135 38.283 38.487 -0.115 0.000 0.969 174 N HN 0.180 nan 8.380 nan 0.000 0.459 175 N N 0.752 119.431 118.700 -0.035 0.000 2.479 175 N HA -0.046 4.692 4.740 -0.003 0.000 0.257 175 N C 1.294 176.871 175.510 0.112 0.000 1.232 175 N CA 0.040 53.130 53.050 0.066 0.000 0.920 175 N CB 0.786 39.357 38.487 0.139 0.000 1.105 175 N HN -0.002 nan 8.380 nan 0.000 0.444 176 S N 1.981 117.730 115.700 0.082 0.000 2.481 176 S HA -0.091 4.377 4.470 -0.003 0.000 0.231 176 S C 1.046 175.669 174.600 0.038 0.000 0.996 176 S CA 0.531 58.770 58.200 0.065 0.000 0.942 176 S CB -0.244 62.974 63.200 0.030 0.000 0.768 176 S HN 0.633 nan 8.310 nan 0.000 0.520 177 F N 1.141 121.007 119.950 -0.141 0.000 2.661 177 F HA 0.471 4.996 4.527 -0.004 0.000 0.306 177 F C 0.113 175.899 175.800 -0.024 0.000 1.094 177 F CA -2.493 55.301 58.000 -0.344 0.000 1.254 177 F CB 0.035 38.882 39.000 -0.255 0.000 1.040 177 F HN 0.183 nan 8.300 nan 0.000 0.562 178 F N 2.331 122.290 119.950 0.015 0.000 2.608 178 F HA 0.063 4.588 4.527 -0.002 0.000 0.380 178 F C 1.289 177.098 175.800 0.014 0.000 1.083 178 F CA 0.775 58.783 58.000 0.013 0.000 1.266 178 F CB -0.101 38.913 39.000 0.023 0.000 1.076 178 F HN 0.338 nan 8.300 nan 0.000 0.574 179 N N 1.951 120.100 118.700 -0.918 0.000 2.753 179 N HA -0.296 4.442 4.740 -0.003 0.000 0.251 179 N C -0.469 174.748 175.510 -0.487 0.000 1.097 179 N CA 0.522 53.117 53.050 -0.758 0.000 0.786 179 N CB -1.152 36.873 38.487 -0.770 0.000 1.137 179 N HN 0.664 nan 8.380 nan 0.000 0.566 180 H N 0.268 118.907 119.070 -0.718 0.000 2.499 180 H HA 0.374 4.927 4.556 -0.003 0.000 0.352 180 H C 0.117 175.019 175.328 -0.709 0.000 1.237 180 H CA -0.131 55.420 56.048 -0.829 0.000 1.343 180 H CB 1.029 29.831 29.762 -1.601 0.000 1.578 180 H HN -0.070 nan 8.280 nan 0.000 0.577 181 K N 1.382 121.571 120.400 -0.351 0.000 2.371 181 K HA 0.257 4.575 4.320 -0.003 0.000 0.251 181 K C -0.503 176.098 176.600 0.001 0.000 0.934 181 K CA -0.810 55.374 56.287 -0.172 0.000 0.798 181 K CB 2.024 34.464 32.500 -0.100 0.000 1.204 181 K HN 0.553 nan 8.250 nan 0.000 0.427 182 H N 0.673 119.833 119.070 0.150 0.000 2.582 182 H HA 0.129 4.683 4.556 -0.004 0.000 0.345 182 H C 0.528 175.915 175.328 0.099 0.000 1.104 182 H CA -0.068 56.096 56.048 0.193 0.000 1.390 182 H CB 1.164 31.027 29.762 0.168 0.000 1.461 182 H HN 0.663 nan 8.280 nan 0.000 0.551 183 S N 1.743 117.586 115.700 0.239 0.000 2.608 183 S HA -0.004 4.464 4.470 -0.003 0.000 0.261 183 S C 0.899 175.552 174.600 0.089 0.000 1.314 183 S CA -0.663 57.612 58.200 0.124 0.000 0.992 183 S CB 0.862 64.121 63.200 0.098 0.000 0.935 183 S HN 0.501 nan 8.310 nan 0.000 0.564 184 D N 0.520 120.953 120.400 0.055 0.000 2.178 184 D HA -0.025 4.613 4.640 -0.003 0.000 0.201 184 D C 1.678 177.992 176.300 0.022 0.000 0.980 184 D CA 0.937 54.959 54.000 0.035 0.000 0.842 184 D CB -0.319 40.495 40.800 0.024 0.000 0.948 184 D HN 0.573 nan 8.370 nan 0.000 0.472 185 I N 0.673 121.257 120.570 0.023 0.000 2.226 185 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 185 I C 2.183 178.293 176.117 -0.012 0.000 1.100 185 I CA 1.031 62.336 61.300 0.008 0.000 1.374 185 I CB -0.197 37.811 38.000 0.013 0.000 1.057 185 I HN -0.013 nan 8.210 nan 0.000 0.413 186 T N 0.508 115.053 114.554 -0.015 0.000 2.737 186 T HA -0.161 4.187 4.350 -0.003 0.000 0.265 186 T C 1.866 176.497 174.700 -0.115 0.000 1.038 186 T CA 1.151 63.196 62.100 -0.091 0.000 1.144 186 T CB -0.144 68.632 68.868 -0.154 0.000 0.866 186 T HN 0.283 nan 8.240 nan 0.000 0.434 187 K N 1.009 121.373 120.400 -0.059 0.000 2.152 187 K HA -0.035 4.283 4.320 -0.003 0.000 0.206 187 K C 2.707 179.287 176.600 -0.033 0.000 1.048 187 K CA 1.189 57.453 56.287 -0.038 0.000 0.933 187 K CB -0.167 32.341 32.500 0.014 0.000 0.721 187 K HN 0.118 nan 8.250 nan 0.000 0.447 188 S N 0.752 116.437 115.700 -0.025 0.000 2.387 188 S HA -0.057 4.411 4.470 -0.003 0.000 0.226 188 S C 1.616 176.198 174.600 -0.029 0.000 1.026 188 S CA 1.067 59.255 58.200 -0.020 0.000 0.972 188 S CB 0.069 63.262 63.200 -0.011 0.000 0.814 188 S HN 0.244 nan 8.310 nan 0.000 0.477 189 K N 0.778 121.152 120.400 -0.042 0.000 2.097 189 K HA 0.010 4.328 4.320 -0.003 0.000 0.206 189 K C 1.846 178.415 176.600 -0.052 0.000 1.049 189 K CA 1.168 57.427 56.287 -0.046 0.000 0.933 189 K CB -0.263 32.203 32.500 -0.057 0.000 0.717 189 K HN 0.365 nan 8.250 nan 0.000 0.442 190 I N 0.475 121.004 120.570 -0.068 0.000 2.252 190 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 190 I C 2.637 178.732 176.117 -0.037 0.000 1.102 190 I CA 0.855 62.117 61.300 -0.063 0.000 1.385 190 I CB -0.312 37.639 38.000 -0.082 0.000 1.064 190 I HN 0.146 nan 8.210 nan 0.000 0.414 191 S N 0.619 116.302 115.700 -0.029 0.000 2.370 191 S HA -0.205 4.263 4.470 -0.003 0.000 0.226 191 S C 2.004 176.596 174.600 -0.014 0.000 1.033 191 S CA 1.488 59.678 58.200 -0.017 0.000 1.011 191 S CB -0.169 63.023 63.200 -0.012 0.000 0.852 191 S HN 0.346 nan 8.310 nan 0.000 0.457 192 E N 1.079 121.269 120.200 -0.017 0.000 2.107 192 E HA -0.012 4.336 4.350 -0.003 0.000 0.191 192 E C 2.092 178.683 176.600 -0.014 0.000 0.982 192 E CA 0.850 57.242 56.400 -0.014 0.000 0.809 192 E CB -0.268 29.423 29.700 -0.014 0.000 0.756 192 E HN 0.593 nan 8.360 nan 0.000 0.459 193 K N -0.214 120.174 120.400 -0.019 0.000 2.288 193 K HA 0.056 4.374 4.320 -0.003 0.000 0.201 193 K C 1.812 178.404 176.600 -0.015 0.000 1.048 193 K CA 0.529 56.805 56.287 -0.018 0.000 0.956 193 K CB 0.128 32.614 32.500 -0.024 0.000 0.746 193 K HN 0.042 nan 8.250 nan 0.000 0.461 194 M N 0.745 120.337 119.600 -0.014 0.000 2.501 194 M HA 0.042 4.520 4.480 -0.003 0.000 0.261 194 M C 0.176 176.473 176.300 -0.005 0.000 1.129 194 M CA 0.581 55.876 55.300 -0.009 0.000 1.126 194 M CB -0.061 32.534 32.600 -0.009 0.000 1.359 194 M HN -0.132 nan 8.290 nan 0.000 0.471 195 K N 0.787 121.184 120.400 -0.005 0.000 2.491 195 K HA 0.138 4.456 4.320 -0.003 0.000 0.279 195 K C 1.095 177.695 176.600 -0.000 0.000 1.026 195 K CA 0.902 57.188 56.287 -0.002 0.000 1.070 195 K CB -0.045 32.453 32.500 -0.002 0.000 0.887 195 K HN 0.526 nan 8.250 nan 0.000 0.481 196 G N 2.647 111.449 108.800 0.003 0.000 2.176 196 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.253 196 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.253 196 G C -0.215 174.688 174.900 0.005 0.000 0.979 196 G CA -0.040 45.062 45.100 0.005 0.000 0.641 196 G HN 0.538 nan 8.290 nan 0.000 0.530 197 K N 0.903 121.304 120.400 0.003 0.000 2.201 197 K HA 0.442 4.760 4.320 -0.003 0.000 0.278 197 K C 0.297 176.899 176.600 0.005 0.000 1.027 197 K CA -0.340 55.949 56.287 0.002 0.000 0.909 197 K CB 1.037 33.537 32.500 -0.001 0.000 1.062 197 K HN 0.145 nan 8.250 nan 0.000 0.465 198 K N 3.699 124.103 120.400 0.006 0.000 2.143 198 K HA 0.283 4.601 4.320 -0.003 0.000 0.272 198 K C -1.913 174.689 176.600 0.004 0.000 1.001 198 K CA -1.601 54.690 56.287 0.008 0.000 0.915 198 K CB 0.781 33.288 32.500 0.012 0.000 1.047 198 K HN 0.477 nan 8.250 nan 0.000 0.458 199 P HA 0.053 nan 4.420 nan 0.000 0.278 199 P C 0.184 177.482 177.300 -0.002 0.000 1.266 199 P CA -0.455 62.645 63.100 -0.000 0.000 0.807 199 P CB 1.098 32.797 31.700 -0.001 0.000 1.094 200 S N -0.431 115.266 115.700 -0.005 0.000 2.515 200 S HA -0.111 4.357 4.470 -0.003 0.000 0.231 200 S C 1.094 175.686 174.600 -0.013 0.000 0.987 200 S CA 0.406 58.602 58.200 -0.007 0.000 0.936 200 S CB -1.003 62.193 63.200 -0.006 0.000 0.766 200 S HN 0.634 nan 8.310 nan 0.000 0.528 201 N N 2.454 121.144 118.700 -0.017 0.000 2.322 201 N HA 0.104 4.843 4.740 -0.003 0.000 0.216 201 N C 0.458 175.944 175.510 -0.040 0.000 1.144 201 N CA -0.358 52.674 53.050 -0.030 0.000 0.830 201 N CB -0.620 37.849 38.487 -0.029 0.000 1.034 201 N HN 0.735 nan 8.380 nan 0.000 0.484 202 I N -2.240 118.314 120.570 -0.025 0.000 2.720 202 I HA 0.292 4.460 4.170 -0.003 0.000 0.287 202 I C -0.246 175.849 176.117 -0.037 0.000 1.090 202 I CA -0.505 60.783 61.300 -0.020 0.000 1.384 202 I CB 0.625 38.629 38.000 0.006 0.000 1.420 202 I HN -0.216 nan 8.210 nan 0.000 0.575 203 K N 4.735 125.113 120.400 -0.037 0.000 2.450 203 K HA 0.403 4.721 4.320 -0.003 0.000 0.257 203 K C -0.880 175.789 176.600 0.115 0.000 0.953 203 K CA -0.811 55.445 56.287 -0.050 0.000 0.844 203 K CB 1.989 34.263 32.500 -0.376 0.000 1.103 203 K HN 0.518 nan 8.250 nan 0.000 0.429 204 K N 2.417 122.880 120.400 0.105 0.000 2.436 204 K HA 0.226 4.544 4.320 -0.003 0.000 0.275 204 K C -0.200 176.509 176.600 0.181 0.000 0.999 204 K CA 0.239 56.595 56.287 0.114 0.000 0.980 204 K CB 0.570 33.108 32.500 0.063 0.000 0.919 204 K HN 0.514 nan 8.250 nan 0.000 0.484 205 I N 0.222 120.846 120.570 0.089 0.000 2.769 205 I HA 0.172 4.340 4.170 -0.003 0.000 0.298 205 I C -1.274 174.710 176.117 -0.220 0.000 1.128 205 I CA -0.438 60.822 61.300 -0.065 0.000 1.031 205 I CB 2.294 40.226 38.000 -0.113 0.000 1.235 205 I HN 0.514 nan 8.210 nan 0.000 0.423 206 S N 5.904 121.285 115.700 -0.531 0.000 2.530 206 S HA 0.430 4.898 4.470 -0.003 0.000 0.322 206 S C -0.867 173.316 174.600 -0.695 0.000 1.085 206 S CA -0.516 57.305 58.200 -0.632 0.000 1.096 206 S CB 0.434 63.048 63.200 -0.977 0.000 0.988 206 S HN 0.672 nan 8.310 nan 0.000 0.466 207 C N 5.051 124.017 119.300 -0.556 0.000 2.138 207 C HA 0.361 4.819 4.460 -0.003 0.000 0.398 207 C C 0.752 175.602 174.990 -0.234 0.000 1.029 207 C CA -0.521 57.919 59.018 -0.963 0.000 1.426 207 C CB -1.778 25.288 27.740 -1.123 0.000 1.652 207 C HN 1.074 nan 8.230 nan 0.000 0.486 208 D N 1.451 121.868 120.400 0.028 0.000 2.737 208 D HA -0.159 4.479 4.640 -0.003 0.000 0.233 208 D C 1.206 177.597 176.300 0.152 0.000 1.155 208 D CA 2.249 56.402 54.000 0.256 0.000 0.667 208 D CB -1.045 39.989 40.800 0.390 0.000 1.060 208 D HN 1.075 nan 8.370 nan 0.000 0.427 209 G N -2.761 106.066 108.800 0.045 0.000 2.391 209 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.204 209 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.204 209 G C 0.190 175.056 174.900 -0.057 0.000 1.012 209 G CA -0.085 45.031 45.100 0.026 0.000 0.651 209 G HN 0.814 nan 8.290 nan 0.000 0.494 210 V N 3.914 123.788 119.914 -0.067 0.000 2.368 210 V HA 0.579 4.697 4.120 -0.003 0.000 0.266 210 V C 0.907 176.824 176.094 -0.295 0.000 1.045 210 V CA -0.290 61.911 62.300 -0.166 0.000 0.899 210 V CB 0.878 32.677 31.823 -0.041 0.000 1.006 210 V HN 0.622 nan 8.190 nan 0.000 0.470 211 I N 1.771 122.071 120.570 -0.451 0.000 2.566 211 I HA 0.773 4.941 4.170 -0.003 0.000 0.303 211 I C -1.056 174.575 176.117 -0.809 0.000 0.983 211 I CA -0.204 60.836 61.300 -0.434 0.000 1.235 211 I CB 1.586 39.427 38.000 -0.265 0.000 1.386 211 I HN 0.353 nan 8.210 nan 0.000 0.494 212 F N 1.768 121.632 119.950 -0.143 0.000 2.599 212 F HA 0.354 4.881 4.527 -0.001 0.000 0.311 212 F C 0.726 176.489 175.800 -0.061 0.000 1.076 212 F CA -0.700 57.240 58.000 -0.099 0.000 0.937 212 F CB 1.476 40.418 39.000 -0.095 0.000 1.282 212 F HN 0.431 nan 8.300 nan 0.000 0.460 213 D N 0.607 121.087 120.400 0.133 0.000 2.264 213 D HA -0.015 4.623 4.640 -0.003 0.000 0.208 213 D C 0.276 176.633 176.300 0.095 0.000 0.966 213 D CA 1.184 55.231 54.000 0.079 0.000 0.864 213 D CB 0.080 40.912 40.800 0.054 0.000 0.933 213 D HN 0.449 nan 8.370 nan 0.000 0.499 214 C N -3.371 116.007 119.300 0.131 0.000 3.311 214 C HA 0.775 5.233 4.460 -0.003 0.000 0.325 214 C C 1.585 176.629 174.990 0.091 0.000 1.352 214 C CA -0.533 58.547 59.018 0.103 0.000 1.308 214 C CB 1.420 29.198 27.740 0.064 0.000 1.619 214 C HN 0.056 nan 8.230 nan 0.000 0.469 215 A N 0.797 123.680 122.820 0.105 0.000 1.972 215 A HA 0.245 4.563 4.320 -0.003 0.000 0.219 215 A C 2.257 179.825 177.584 -0.027 0.000 1.169 215 A CA 2.611 54.683 52.037 0.060 0.000 0.635 215 A CB -1.056 18.051 19.000 0.178 0.000 0.810 215 A HN 1.992 nan 8.150 nan 0.000 0.446 216 A N -0.045 122.777 122.820 0.003 0.000 1.933 216 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 216 A C 1.755 179.318 177.584 -0.034 0.000 1.175 216 A CA 1.812 53.843 52.037 -0.010 0.000 0.628 216 A CB -0.481 18.526 19.000 0.011 0.000 0.814 216 A HN 0.444 nan 8.150 nan 0.000 0.444 217 D N 0.086 120.473 120.400 -0.022 0.000 2.144 217 D HA -0.025 4.613 4.640 -0.003 0.000 0.200 217 D C 2.240 178.372 176.300 -0.280 0.000 0.978 217 D CA 1.438 55.436 54.000 -0.003 0.000 0.833 217 D CB -0.391 40.518 40.800 0.181 0.000 0.961 217 D HN 0.412 nan 8.370 nan 0.000 0.470 218 A N 1.051 123.499 122.820 -0.620 0.000 1.902 218 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 218 A C 2.314 179.686 177.584 -0.354 0.000 1.181 218 A CA 2.153 53.509 52.037 -1.135 0.000 0.623 218 A CB -0.693 17.712 19.000 -0.990 0.000 0.818 218 A HN 0.229 nan 8.150 nan 0.000 0.443 219 A N -0.173 122.538 122.820 -0.183 0.000 1.877 219 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 219 A C 2.248 179.840 177.584 0.015 0.000 1.186 219 A CA 1.614 53.626 52.037 -0.041 0.000 0.620 219 A CB -0.484 18.499 19.000 -0.028 0.000 0.822 219 A HN 0.540 nan 8.150 nan 0.000 0.443 220 R N -1.940 118.558 120.500 -0.003 0.000 2.120 220 R HA -0.141 4.197 4.340 -0.003 0.000 0.234 220 R C 2.219 178.555 176.300 0.061 0.000 1.123 220 R CA 1.547 57.666 56.100 0.032 0.000 0.975 220 R CB -0.409 29.914 30.300 0.038 0.000 0.866 220 R HN 0.827 nan 8.270 nan 0.000 0.446 221 H N -0.368 118.693 119.070 -0.016 0.000 2.333 221 H HA -0.045 4.509 4.556 -0.003 0.000 0.302 221 H C 1.288 176.608 175.328 -0.013 0.000 1.075 221 H CA 1.544 57.593 56.048 0.002 0.000 1.348 221 H CB -0.060 29.727 29.762 0.041 0.000 1.393 221 H HN 0.042 nan 8.280 nan 0.000 0.509 222 F N 0.862 120.729 119.950 -0.139 0.000 2.661 222 F HA 0.126 4.650 4.527 -0.004 0.000 0.298 222 F C 0.660 176.422 175.800 -0.064 0.000 1.137 222 F CA 0.555 58.504 58.000 -0.085 0.000 1.454 222 F CB 0.218 39.264 39.000 0.077 0.000 1.103 222 F HN -0.024 nan 8.300 nan 0.000 0.577 223 K N 1.300 121.756 120.400 0.094 0.000 3.239 223 K HA -0.180 4.138 4.320 -0.003 0.000 0.270 223 K C -0.454 176.184 176.600 0.062 0.000 1.049 223 K CA 0.770 57.085 56.287 0.048 0.000 0.769 223 K CB -2.458 30.049 32.500 0.011 0.000 1.305 223 K HN 0.544 nan 8.250 nan 0.000 0.469 224 I N -3.451 117.157 120.570 0.063 0.000 3.239 224 I HA 0.562 4.730 4.170 -0.003 0.000 0.314 224 I C 0.561 176.678 176.117 0.001 0.000 1.126 224 I CA -1.144 60.171 61.300 0.025 0.000 0.973 224 I CB 2.148 40.154 38.000 0.010 0.000 1.252 224 I HN 0.083 nan 8.210 nan 0.000 0.463 225 S N 0.804 116.490 115.700 -0.023 0.000 2.610 225 S HA 0.284 4.752 4.470 -0.003 0.000 0.273 225 S C 0.739 175.325 174.600 -0.024 0.000 1.274 225 S CA -0.375 57.811 58.200 -0.023 0.000 1.023 225 S CB 1.507 64.687 63.200 -0.033 0.000 0.962 225 S HN 0.668 nan 8.310 nan 0.000 0.523 226 S N 1.957 117.650 115.700 -0.012 0.000 2.400 226 S HA -0.040 4.428 4.470 -0.003 0.000 0.232 226 S C 2.091 176.693 174.600 0.004 0.000 1.025 226 S CA 1.426 59.626 58.200 -0.000 0.000 0.993 226 S CB -1.084 62.122 63.200 0.009 0.000 0.808 226 S HN 0.959 nan 8.310 nan 0.000 0.478 227 G N 1.230 110.025 108.800 -0.008 0.000 2.422 227 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.218 227 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.218 227 G C 1.332 176.224 174.900 -0.013 0.000 1.146 227 G CA 0.749 45.845 45.100 -0.006 0.000 0.769 227 G HN 0.443 nan 8.290 nan 0.000 0.547 228 L N 0.696 121.885 121.223 -0.057 0.000 2.201 228 L HA 0.057 4.395 4.340 -0.003 0.000 0.212 228 L C 2.881 179.675 176.870 -0.127 0.000 1.105 228 L CA 0.999 55.779 54.840 -0.102 0.000 0.775 228 L CB -0.190 41.776 42.059 -0.155 0.000 0.913 228 L HN 0.085 nan 8.230 nan 0.000 0.440 229 V N -1.045 118.829 119.914 -0.067 0.000 2.295 229 V HA -0.296 3.822 4.120 -0.003 0.000 0.246 229 V C 2.434 178.516 176.094 -0.020 0.000 1.049 229 V CA 2.234 64.525 62.300 -0.014 0.000 1.024 229 V CB -0.919 30.928 31.823 0.040 0.000 0.648 229 V HN 0.498 nan 8.190 nan 0.000 0.447 230 T N -0.956 113.621 114.554 0.038 0.000 2.746 230 T HA -0.240 4.108 4.350 -0.003 0.000 0.267 230 T C 1.758 176.470 174.700 0.021 0.000 1.039 230 T CA 2.071 64.218 62.100 0.078 0.000 1.142 230 T CB -0.387 68.544 68.868 0.106 0.000 0.866 230 T HN 0.571 nan 8.240 nan 0.000 0.444 231 Y N 2.078 122.300 120.300 -0.129 0.000 2.165 231 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 231 Y C 2.448 178.189 175.900 -0.266 0.000 1.155 231 Y CA 1.397 59.398 58.100 -0.165 0.000 1.164 231 Y CB -0.144 38.205 38.460 -0.184 0.000 0.978 231 Y HN 0.034 nan 8.280 nan 0.000 0.513 232 R N -1.009 119.207 120.500 -0.474 0.000 2.115 232 R HA -0.078 4.260 4.340 -0.003 0.000 0.226 232 R C 2.164 178.192 176.300 -0.453 0.000 1.100 232 R CA 1.218 56.790 56.100 -0.880 0.000 0.980 232 R CB -0.416 28.773 30.300 -1.852 0.000 0.875 232 R HN 0.248 nan 8.270 nan 0.000 0.445 233 V N 2.100 121.877 119.914 -0.229 0.000 2.407 233 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 233 V C 2.048 178.114 176.094 -0.046 0.000 1.055 233 V CA 2.036 64.292 62.300 -0.074 0.000 1.049 233 V CB -0.324 31.418 31.823 -0.134 0.000 0.662 233 V HN 0.366 nan 8.190 nan 0.000 0.455 234 K N 0.753 121.088 120.400 -0.109 0.000 2.305 234 K HA 0.056 4.374 4.320 -0.003 0.000 0.199 234 K C 1.196 177.711 176.600 -0.143 0.000 1.047 234 K CA 0.824 57.057 56.287 -0.090 0.000 0.976 234 K CB -0.436 32.015 32.500 -0.081 0.000 0.765 234 K HN 0.319 nan 8.250 nan 0.000 0.474 235 S N 1.836 117.390 115.700 -0.243 0.000 2.549 235 S HA 0.002 4.471 4.470 -0.003 0.000 0.283 235 S C 0.657 175.236 174.600 -0.036 0.000 1.320 235 S CA -0.240 57.843 58.200 -0.195 0.000 1.058 235 S CB 0.466 63.528 63.200 -0.231 0.000 0.882 235 S HN 0.512 nan 8.310 nan 0.000 0.498 236 D N 3.652 124.031 120.400 -0.035 0.000 2.363 236 D HA -0.023 4.615 4.640 -0.003 0.000 0.226 236 D C 0.775 177.066 176.300 -0.016 0.000 1.020 236 D CA 0.628 54.620 54.000 -0.012 0.000 0.892 236 D CB 0.007 40.795 40.800 -0.021 0.000 0.900 236 D HN 0.636 nan 8.370 nan 0.000 0.531 237 K N -0.969 119.422 120.400 -0.015 0.000 2.374 237 K HA 0.140 4.458 4.320 -0.003 0.000 0.196 237 K C -0.371 176.044 176.600 -0.309 0.000 1.023 237 K CA -0.061 56.146 56.287 -0.134 0.000 1.103 237 K CB 0.381 32.790 32.500 -0.152 0.000 0.848 237 K HN 0.080 nan 8.250 nan 0.000 0.528 238 W N 0.201 121.414 121.300 -0.146 0.000 2.882 238 W HA 0.276 4.935 4.660 -0.001 0.000 0.345 238 W C -0.086 176.436 176.519 0.004 0.000 1.125 238 W CA -0.900 56.345 57.345 -0.167 0.000 1.167 238 W CB 0.844 30.005 29.460 -0.498 0.000 1.431 238 W HN -0.196 nan 8.180 nan 0.000 0.543 239 N N 1.435 120.393 118.700 0.429 0.000 3.040 239 N HA 0.196 4.934 4.740 -0.003 0.000 0.305 239 N C -1.762 174.194 175.510 0.744 0.000 1.611 239 N CA -0.361 52.975 53.050 0.476 0.000 1.049 239 N CB 0.069 38.776 38.487 0.367 0.000 1.342 239 N HN 0.272 nan 8.380 nan 0.000 0.497 240 W N 2.293 123.739 121.300 0.244 0.000 2.475 240 W HA 0.470 5.128 4.660 -0.005 0.000 0.317 240 W C -0.687 175.857 176.519 0.042 0.000 1.046 240 W CA -0.989 56.367 57.345 0.018 0.000 1.215 240 W CB 0.194 29.567 29.460 -0.146 0.000 1.335 240 W HN 0.113 nan 8.180 nan 0.000 0.471 241 F N 0.940 120.899 119.950 0.016 0.000 2.619 241 F HA 0.602 5.127 4.527 -0.003 0.000 0.308 241 F C -1.336 174.401 175.800 -0.105 0.000 1.097 241 F CA -2.347 55.618 58.000 -0.057 0.000 0.953 241 F CB 0.802 39.825 39.000 0.038 0.000 1.287 241 F HN 0.170 nan 8.300 nan 0.000 0.446 242 Y N 2.327 122.731 120.300 0.173 0.000 2.336 242 Y HA 0.398 4.945 4.550 -0.004 0.000 0.331 242 Y C 0.557 176.547 175.900 0.151 0.000 1.211 242 Y CA -0.938 57.209 58.100 0.079 0.000 1.346 242 Y CB 0.842 39.349 38.460 0.077 0.000 1.271 242 Y HN 0.340 nan 8.280 nan 0.000 0.538 243 I N 4.998 125.720 120.570 0.253 0.000 2.308 243 I HA 0.106 4.274 4.170 -0.003 0.000 0.293 243 I C -0.280 175.934 176.117 0.163 0.000 1.078 243 I CA -0.081 61.340 61.300 0.201 0.000 1.292 243 I CB -1.312 36.757 38.000 0.115 0.000 1.423 243 I HN 0.806 nan 8.210 nan 0.000 0.493 244 N N 0.000 118.798 118.700 0.163 0.000 1.763 244 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 244 N CA 0.000 53.114 53.050 0.106 0.000 0.885 244 N CB 0.000 38.529 38.487 0.071 0.000 1.341 244 N HN 0.000 nan 8.380 nan 0.000 0.667