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 2qcw_1_A DATA FIRST_RESID 29 DATA SEQUENCE TAcRKHELYV SFQDLGWQDW IIAPKGYAAN YcDGEcSFPL NAHMNATNHA DATA SEQUENCE IVQTLVHLMN PEYVPKPCcA PTKLNAISVL YFDDNSNVIL KKYRNMVVRA DATA SEQUENCE cGcH 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.725 174.700 0.042 0.000 1.109 29 T CA 0.000 62.129 62.100 0.048 0.000 1.349 29 T CB 0.000 68.887 68.868 0.032 0.000 0.612 30 A N 1.187 124.025 122.820 0.029 0.000 2.310 30 A HA 0.587 4.907 4.320 0.000 0.000 0.260 30 A C 1.043 178.637 177.584 0.015 0.000 1.112 30 A CA 0.230 52.277 52.037 0.016 0.000 0.804 30 A CB -0.324 18.686 19.000 0.017 0.000 1.081 30 A HN 1.076 nan 8.150 nan 0.000 0.499 31 c N 0.922 119.521 118.600 -0.001 0.000 2.651 31 c HA 0.601 5.171 4.570 0.000 0.000 0.410 31 c C 0.522 174.596 174.090 -0.026 0.000 1.372 31 c CA -0.021 56.305 56.329 -0.006 0.000 1.707 31 c CB -1.915 40.582 42.510 -0.022 0.000 2.501 31 c HN 0.963 nan 8.230 nan 0.000 0.598 32 R N 3.807 124.251 120.500 -0.093 0.000 2.728 32 R HA 0.412 4.752 4.340 0.000 0.000 0.274 32 R C -1.643 174.420 176.300 -0.395 0.000 1.032 32 R CA -0.947 55.036 56.100 -0.194 0.000 0.866 32 R CB 0.688 30.857 30.300 -0.218 0.000 1.263 32 R HN 0.630 nan 8.270 nan 0.000 0.475 33 K N 1.356 121.553 120.400 -0.338 0.000 2.350 33 K HA 0.152 4.472 4.320 0.000 0.000 0.279 33 K C -0.927 175.313 176.600 -0.600 0.000 1.027 33 K CA -0.231 55.841 56.287 -0.358 0.000 0.969 33 K CB 0.468 32.859 32.500 -0.181 0.000 0.954 33 K HN 0.551 nan 8.250 nan 0.000 0.474 34 H N 2.685 121.481 119.070 -0.456 0.000 2.572 34 H HA 0.140 4.696 4.556 0.000 0.000 0.359 34 H C -0.418 174.698 175.328 -0.354 0.000 1.134 34 H CA -0.732 55.014 56.048 -0.502 0.000 1.187 34 H CB 1.466 30.661 29.762 -0.944 0.000 1.597 34 H HN 0.641 nan 8.280 nan 0.000 0.524 35 E N 2.249 122.427 120.200 -0.038 0.000 2.415 35 E HA 0.103 4.453 4.350 0.000 0.000 0.263 35 E C -0.357 176.295 176.600 0.088 0.000 0.995 35 E CA -0.069 56.338 56.400 0.013 0.000 0.915 35 E CB 1.181 30.895 29.700 0.024 0.000 0.951 35 E HN 0.209 nan 8.360 nan 0.000 0.449 36 L N 3.964 125.239 121.223 0.087 0.000 2.580 36 L HA 0.241 4.581 4.340 0.000 0.000 0.266 36 L C -1.691 175.166 176.870 -0.021 0.000 0.955 36 L CA -0.752 54.146 54.840 0.096 0.000 0.886 36 L CB 1.313 43.496 42.059 0.207 0.000 1.263 36 L HN 0.439 nan 8.230 nan 0.000 0.406 37 Y N 4.629 124.845 120.300 -0.141 0.000 2.316 37 Y HA 0.642 5.192 4.550 -0.000 0.000 0.331 37 Y C -0.686 175.018 175.900 -0.327 0.000 1.083 37 Y CA -0.042 57.915 58.100 -0.237 0.000 1.206 37 Y CB 1.324 39.680 38.460 -0.174 0.000 1.195 37 Y HN 0.420 nan 8.280 nan 0.000 0.497 38 V N 6.379 125.624 119.914 -1.116 0.000 2.350 38 V HA 0.273 4.393 4.120 0.000 0.000 0.285 38 V C -0.414 174.984 176.094 -1.161 0.000 1.014 38 V CA -0.633 61.079 62.300 -0.979 0.000 0.831 38 V CB 1.283 32.502 31.823 -1.008 0.000 1.000 38 V HN 0.806 nan 8.190 nan 0.000 0.433 39 S N 4.270 119.589 115.700 -0.636 0.000 2.489 39 S HA 0.501 4.971 4.470 0.000 0.000 0.291 39 S C 0.632 174.983 174.600 -0.414 0.000 1.151 39 S CA -0.430 57.523 58.200 -0.412 0.000 1.082 39 S CB 0.719 63.915 63.200 -0.007 0.000 1.019 39 S HN 0.416 nan 8.310 nan 0.000 0.492 40 F N 2.646 122.478 119.950 -0.196 0.000 2.407 40 F HA 0.054 4.581 4.527 0.000 0.000 0.299 40 F C 2.519 178.165 175.800 -0.258 0.000 1.097 40 F CA 0.834 58.666 58.000 -0.279 0.000 1.422 40 F CB -0.515 38.394 39.000 -0.152 0.000 1.067 40 F HN 0.698 nan 8.300 nan 0.000 0.539 41 Q N 0.640 120.438 119.800 -0.003 0.000 2.050 41 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 41 Q C 1.829 177.785 176.000 -0.074 0.000 0.980 41 Q CA 1.916 57.702 55.803 -0.029 0.000 0.840 41 Q CB -0.125 28.613 28.738 -0.000 0.000 0.898 41 Q HN 0.441 nan 8.270 nan 0.000 0.424 42 D N 0.501 120.836 120.400 -0.107 0.000 2.149 42 D HA -0.202 4.438 4.640 0.000 0.000 0.198 42 D C 1.928 178.129 176.300 -0.165 0.000 0.990 42 D CA 0.894 54.824 54.000 -0.118 0.000 0.839 42 D CB -0.380 40.348 40.800 -0.119 0.000 0.948 42 D HN 0.354 nan 8.370 nan 0.000 0.460 43 L N -0.021 121.026 121.223 -0.295 0.000 2.275 43 L HA 0.007 4.347 4.340 0.000 0.000 0.215 43 L C 1.894 178.594 176.870 -0.282 0.000 1.119 43 L CA 1.019 55.573 54.840 -0.478 0.000 0.790 43 L CB -0.434 40.973 42.059 -1.087 0.000 0.919 43 L HN 0.285 nan 8.230 nan 0.000 0.443 44 G N -1.934 106.801 108.800 -0.109 0.000 2.175 44 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 44 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 44 G C 0.107 175.126 174.900 0.200 0.000 0.982 44 G CA -0.023 45.146 45.100 0.115 0.000 0.641 44 G HN 0.310 nan 8.290 nan 0.000 0.527 45 W N 1.962 123.076 121.300 -0.310 0.000 3.325 45 W HA 0.313 4.973 4.660 0.000 0.000 0.370 45 W C 1.992 177.849 176.519 -1.103 0.000 1.169 45 W CA 0.226 56.922 57.345 -1.081 0.000 1.874 45 W CB -0.585 28.424 29.460 -0.751 0.000 1.076 45 W HN 0.577 nan 8.180 nan 0.000 0.684 46 Q N 0.331 119.939 119.800 -0.320 0.000 2.224 46 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 46 Q C 0.948 176.846 176.000 -0.171 0.000 0.970 46 Q CA 1.584 57.284 55.803 -0.172 0.000 0.865 46 Q CB -0.709 28.009 28.738 -0.034 0.000 0.922 46 Q HN 0.125 nan 8.270 nan 0.000 0.445 47 D N 0.802 121.107 120.400 -0.159 0.000 2.116 47 D HA -0.156 4.484 4.640 0.000 0.000 0.193 47 D C 1.701 178.156 176.300 0.259 0.000 0.998 47 D CA 2.025 56.107 54.000 0.137 0.000 0.836 47 D CB -0.323 40.735 40.800 0.430 0.000 0.951 47 D HN 0.734 nan 8.370 nan 0.000 0.449 48 W N -0.490 120.917 121.300 0.178 0.000 2.901 48 W HA 0.379 5.039 4.660 -0.000 0.000 0.281 48 W C 0.363 177.021 176.519 0.231 0.000 1.167 48 W CA -0.425 57.072 57.345 0.254 0.000 1.506 48 W CB -0.321 29.262 29.460 0.204 0.000 0.985 48 W HN -0.329 nan 8.180 nan 0.000 0.590 49 I N 2.684 123.064 120.570 -0.318 0.000 2.494 49 I HA -0.035 4.135 4.170 0.000 0.000 0.289 49 I C 1.137 177.230 176.117 -0.040 0.000 1.106 49 I CA 0.137 61.318 61.300 -0.198 0.000 1.369 49 I CB 0.847 38.521 38.000 -0.543 0.000 1.410 49 I HN 0.093 nan 8.210 nan 0.000 0.523 50 I N 5.865 126.435 120.570 -0.001 0.000 2.206 50 I HA -0.015 4.155 4.170 0.000 0.000 0.239 50 I C 1.020 177.157 176.117 0.032 0.000 1.078 50 I CA 0.914 62.210 61.300 -0.006 0.000 1.367 50 I CB 0.058 37.972 38.000 -0.142 0.000 1.078 50 I HN 0.664 nan 8.210 nan 0.000 0.413 51 A N 0.057 122.898 122.820 0.036 0.000 2.520 51 A HA 0.685 5.005 4.320 0.000 0.000 0.298 51 A C -2.719 174.940 177.584 0.125 0.000 1.051 51 A CA -1.156 50.933 52.037 0.087 0.000 0.690 51 A CB 0.955 19.991 19.000 0.059 0.000 1.281 51 A HN -0.133 nan 8.150 nan 0.000 0.402 52 P HA 0.396 nan 4.420 nan 0.000 0.279 52 P C 0.236 177.736 177.300 0.333 0.000 1.276 52 P CA -0.392 62.846 63.100 0.231 0.000 0.801 52 P CB 0.747 32.576 31.700 0.214 0.000 1.127 53 K N -0.670 119.876 120.400 0.244 0.000 2.155 53 K HA 0.212 4.532 4.320 0.000 0.000 0.203 53 K C 1.247 177.948 176.600 0.169 0.000 1.052 53 K CA 0.888 57.318 56.287 0.238 0.000 0.948 53 K CB -0.727 31.869 32.500 0.159 0.000 0.728 53 K HN 0.761 nan 8.250 nan 0.000 0.448 54 G N -0.556 108.274 108.800 0.049 0.000 2.428 54 G HA2 0.452 4.412 3.960 0.000 0.000 0.304 54 G HA3 0.452 4.412 3.960 0.000 0.000 0.304 54 G C -1.987 172.772 174.900 -0.235 0.000 1.303 54 G CA -0.575 44.279 45.100 -0.411 0.000 0.825 54 G HN 0.075 nan 8.290 nan 0.000 0.484 55 Y N -2.462 117.273 120.300 -0.942 0.000 2.620 55 Y HA 0.760 5.310 4.550 0.000 0.000 0.331 55 Y C -0.240 175.353 175.900 -0.513 0.000 1.173 55 Y CA -1.381 56.431 58.100 -0.479 0.000 1.076 55 Y CB 0.982 39.288 38.460 -0.256 0.000 1.336 55 Y HN 1.443 nan 8.280 nan 0.000 0.459 56 A N 1.726 124.443 122.820 -0.172 0.000 2.444 56 A HA 0.583 4.903 4.320 0.000 0.000 0.287 56 A C 0.869 178.344 177.584 -0.181 0.000 1.195 56 A CA 0.291 52.250 52.037 -0.130 0.000 0.858 56 A CB -0.586 18.448 19.000 0.057 0.000 1.117 56 A HN 1.524 nan 8.150 nan 0.000 0.521 57 A N 3.584 126.171 122.820 -0.389 0.000 1.956 57 A HA 0.288 4.608 4.320 0.000 0.000 0.212 57 A C 0.907 178.479 177.584 -0.020 0.000 1.188 57 A CA 0.594 52.496 52.037 -0.225 0.000 0.675 57 A CB -0.409 18.341 19.000 -0.416 0.000 0.845 57 A HN 0.917 nan 8.150 nan 0.000 0.455 58 N N -2.400 116.297 118.700 -0.006 0.000 6.190 58 N HA -0.165 4.575 4.740 0.000 0.000 0.396 58 N C -0.515 175.108 175.510 0.188 0.000 1.008 58 N CA 1.697 54.783 53.050 0.060 0.000 2.116 58 N CB -0.916 37.574 38.487 0.005 0.000 0.691 58 N HN 1.011 nan 8.380 nan 0.000 0.575 59 Y N -3.668 116.654 120.300 0.037 0.000 2.725 59 Y HA 0.721 5.271 4.550 0.000 0.000 0.333 59 Y C -1.162 174.791 175.900 0.090 0.000 1.242 59 Y CA -1.239 56.892 58.100 0.052 0.000 1.059 59 Y CB 0.652 39.136 38.460 0.040 0.000 1.306 59 Y HN 0.693 nan 8.280 nan 0.000 0.454 60 c N 1.871 120.598 118.600 0.212 0.000 2.355 60 c HA 0.797 5.367 4.570 0.000 0.000 0.332 60 c C -0.825 173.435 174.090 0.283 0.000 1.255 60 c CA 0.058 56.454 56.329 0.113 0.000 1.792 60 c CB 0.643 43.216 42.510 0.105 0.000 2.300 60 c HN 0.754 nan 8.230 nan 0.000 0.515 61 D N -0.347 120.197 120.400 0.240 0.000 2.623 61 D HA 0.650 5.290 4.640 0.000 0.000 0.241 61 D C -0.412 176.018 176.300 0.216 0.000 1.241 61 D CA 0.939 55.123 54.000 0.307 0.000 0.788 61 D CB 2.097 43.168 40.800 0.452 0.000 1.413 61 D HN 1.200 nan 8.370 nan 0.000 0.429 62 G N 1.015 109.905 108.800 0.150 0.000 2.539 62 G HA2 0.014 3.974 3.960 0.000 0.000 0.686 62 G HA3 0.014 3.974 3.960 0.000 0.000 0.686 62 G C -0.939 173.981 174.900 0.034 0.000 1.258 62 G CA -0.826 44.331 45.100 0.094 0.000 0.846 62 G HN 0.502 nan 8.290 nan 0.000 0.647 63 E N -0.701 119.505 120.200 0.010 0.000 2.480 63 E HA 0.251 4.601 4.350 0.000 0.000 0.258 63 E C 0.185 176.749 176.600 -0.061 0.000 0.984 63 E CA 0.382 56.763 56.400 -0.032 0.000 0.930 63 E CB 0.488 30.170 29.700 -0.030 0.000 0.936 63 E HN 0.510 nan 8.360 nan 0.000 0.466 64 c N 4.109 122.646 118.600 -0.104 0.000 2.168 64 c HA 0.331 4.901 4.570 0.000 0.000 0.333 64 c C 0.249 174.199 174.090 -0.233 0.000 1.106 64 c CA -0.264 55.973 56.329 -0.153 0.000 1.574 64 c CB -1.188 41.231 42.510 -0.151 0.000 2.055 64 c HN 0.532 nan 8.230 nan 0.000 0.473 65 S N 1.178 116.747 115.700 -0.219 0.000 2.732 65 S HA 0.670 5.140 4.470 0.000 0.000 0.293 65 S C -0.710 173.715 174.600 -0.292 0.000 1.159 65 S CA -0.513 57.519 58.200 -0.280 0.000 0.847 65 S CB 0.777 63.910 63.200 -0.111 0.000 1.169 65 S HN 0.518 nan 8.310 nan 0.000 0.501 66 F N 2.620 122.563 119.950 -0.011 0.000 2.429 66 F HA 0.338 4.865 4.527 0.000 0.000 0.348 66 F C -1.479 174.319 175.800 -0.003 0.000 1.109 66 F CA -1.332 56.663 58.000 -0.009 0.000 1.232 66 F CB 0.025 39.023 39.000 -0.003 0.000 1.157 66 F HN 0.252 nan 8.300 nan 0.000 0.564 67 P HA 0.137 nan 4.420 nan 0.000 0.276 67 P C -0.967 176.412 177.300 0.132 0.000 1.243 67 P CA -0.348 62.869 63.100 0.194 0.000 0.768 67 P CB 1.245 33.010 31.700 0.108 0.000 0.856 68 L N 4.147 125.478 121.223 0.181 0.000 2.302 68 L HA 0.215 4.555 4.340 0.000 0.000 0.285 68 L C 0.652 177.525 176.870 0.006 0.000 1.090 68 L CA -0.187 54.680 54.840 0.045 0.000 0.866 68 L CB -0.986 41.118 42.059 0.075 0.000 1.244 68 L HN 0.357 nan 8.230 nan 0.000 0.435 69 N N 2.095 120.761 118.700 -0.057 0.000 2.395 69 N HA 0.015 4.756 4.740 0.000 0.000 0.246 69 N C 1.177 176.596 175.510 -0.151 0.000 1.246 69 N CA 0.342 53.349 53.050 -0.072 0.000 0.879 69 N CB 1.104 39.566 38.487 -0.041 0.000 1.098 69 N HN 0.761 nan 8.380 nan 0.000 0.444 70 A N 2.831 125.628 122.820 -0.038 0.000 1.873 70 A HA -0.256 4.064 4.320 0.000 0.000 0.218 70 A C 1.898 179.445 177.584 -0.061 0.000 1.193 70 A CA 1.742 53.763 52.037 -0.026 0.000 0.629 70 A CB -1.090 17.928 19.000 0.030 0.000 0.826 70 A HN 0.974 nan 8.150 nan 0.000 0.447 71 H N -0.458 118.607 119.070 -0.009 0.000 2.492 71 H HA -0.120 4.436 4.556 0.000 0.000 0.296 71 H C 1.270 176.587 175.328 -0.019 0.000 1.095 71 H CA 1.392 57.433 56.048 -0.013 0.000 1.281 71 H CB -0.583 29.170 29.762 -0.015 0.000 1.374 71 H HN 0.606 nan 8.280 nan 0.000 0.545 72 M N 0.743 120.023 119.600 -0.533 0.000 3.344 72 M HA 0.198 4.678 4.480 0.000 0.000 0.224 72 M C -0.629 175.531 176.300 -0.234 0.000 1.164 72 M CA -0.186 54.877 55.300 -0.395 0.000 1.135 72 M CB -0.094 32.179 32.600 -0.545 0.000 1.228 72 M HN -0.090 nan 8.290 nan 0.000 0.586 73 N N 2.949 121.563 118.700 -0.143 0.000 2.891 73 N HA -0.009 4.731 4.740 0.000 0.000 0.327 73 N C -0.011 175.419 175.510 -0.133 0.000 1.190 73 N CA 0.310 53.297 53.050 -0.104 0.000 1.160 73 N CB 0.031 38.490 38.487 -0.047 0.000 1.404 73 N HN 0.765 nan 8.380 nan 0.000 0.553 74 A N 1.168 123.886 122.820 -0.170 0.000 2.616 74 A HA -0.034 4.286 4.320 0.000 0.000 0.234 74 A C 1.174 178.704 177.584 -0.089 0.000 1.024 74 A CA 0.243 52.177 52.037 -0.171 0.000 0.758 74 A CB 0.054 18.973 19.000 -0.135 0.000 0.939 74 A HN 0.525 nan 8.150 nan 0.000 0.510 75 T N 1.002 115.515 114.554 -0.068 0.000 2.766 75 T HA 0.148 4.498 4.350 0.000 0.000 0.295 75 T C 1.185 175.904 174.700 0.031 0.000 1.024 75 T CA -0.060 62.045 62.100 0.009 0.000 1.018 75 T CB 0.373 69.277 68.868 0.061 0.000 1.002 75 T HN 0.597 nan 8.240 nan 0.000 0.532 76 N N 0.363 119.093 118.700 0.051 0.000 2.061 76 N HA -0.197 4.543 4.740 0.000 0.000 0.193 76 N C 1.722 177.266 175.510 0.057 0.000 1.030 76 N CA 1.523 54.604 53.050 0.053 0.000 0.856 76 N CB -0.884 37.636 38.487 0.055 0.000 1.023 76 N HN 0.768 nan 8.380 nan 0.000 0.424 77 H N 0.838 119.921 119.070 0.022 0.000 2.387 77 H HA -0.041 4.515 4.556 0.000 0.000 0.299 77 H C 1.658 176.998 175.328 0.019 0.000 1.099 77 H CA 1.663 57.727 56.048 0.026 0.000 1.315 77 H CB 0.127 29.906 29.762 0.029 0.000 1.380 77 H HN 0.210 nan 8.280 nan 0.000 0.513 78 A N 0.802 123.657 122.820 0.059 0.000 1.930 78 A HA -0.065 4.255 4.320 0.000 0.000 0.217 78 A C 2.746 180.291 177.584 -0.064 0.000 1.175 78 A CA 1.084 53.117 52.037 -0.008 0.000 0.627 78 A CB -0.603 18.381 19.000 -0.027 0.000 0.815 78 A HN 0.411 nan 8.150 nan 0.000 0.443 79 I N -0.499 120.065 120.570 -0.010 0.000 2.142 79 I HA -0.223 3.947 4.170 0.000 0.000 0.240 79 I C 2.390 178.554 176.117 0.079 0.000 1.078 79 I CA 1.244 62.594 61.300 0.084 0.000 1.343 79 I CB -0.394 37.681 38.000 0.124 0.000 1.046 79 I HN 0.156 nan 8.210 nan 0.000 0.405 80 V N 0.381 120.286 119.914 -0.016 0.000 2.252 80 V HA -0.380 3.740 4.120 0.000 0.000 0.249 80 V C 2.483 178.533 176.094 -0.074 0.000 1.056 80 V CA 2.299 64.569 62.300 -0.051 0.000 1.022 80 V CB -0.849 30.894 31.823 -0.133 0.000 0.641 80 V HN 0.517 nan 8.190 nan 0.000 0.445 81 Q N -0.453 119.235 119.800 -0.187 0.000 2.096 81 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 81 Q C 2.255 178.240 176.000 -0.024 0.000 0.982 81 Q CA 2.370 58.102 55.803 -0.119 0.000 0.850 81 Q CB -0.220 28.448 28.738 -0.117 0.000 0.901 81 Q HN 0.718 nan 8.270 nan 0.000 0.422 82 T N 1.219 115.725 114.554 -0.081 0.000 2.746 82 T HA -0.146 4.204 4.350 0.000 0.000 0.267 82 T C 1.784 176.523 174.700 0.065 0.000 1.039 82 T CA 1.099 63.113 62.100 -0.144 0.000 1.142 82 T CB -0.195 68.341 68.868 -0.553 0.000 0.866 82 T HN 0.237 nan 8.240 nan 0.000 0.444 83 L N 0.605 121.935 121.223 0.179 0.000 1.989 83 L HA -0.117 4.223 4.340 0.000 0.000 0.211 83 L C 2.662 179.618 176.870 0.144 0.000 1.071 83 L CA 1.173 56.154 54.840 0.235 0.000 0.749 83 L CB -0.514 41.653 42.059 0.179 0.000 0.890 83 L HN 0.142 nan 8.230 nan 0.000 0.431 84 V N -0.880 119.092 119.914 0.097 0.000 2.407 84 V HA -0.338 3.782 4.120 0.000 0.000 0.248 84 V C 2.371 178.522 176.094 0.096 0.000 1.055 84 V CA 2.119 64.465 62.300 0.076 0.000 1.049 84 V CB -0.836 31.016 31.823 0.049 0.000 0.662 84 V HN 0.571 nan 8.190 nan 0.000 0.455 85 H N 0.129 119.218 119.070 0.031 0.000 2.319 85 H HA -0.159 4.397 4.556 0.000 0.000 0.299 85 H C 2.094 177.445 175.328 0.038 0.000 1.092 85 H CA 1.966 58.030 56.048 0.028 0.000 1.302 85 H CB -0.232 29.526 29.762 -0.008 0.000 1.373 85 H HN 0.319 nan 8.280 nan 0.000 0.497 86 L N -0.369 120.930 121.223 0.127 0.000 2.127 86 L HA -0.208 4.132 4.340 0.000 0.000 0.211 86 L C 2.175 179.045 176.870 -0.001 0.000 1.089 86 L CA 1.576 56.462 54.840 0.077 0.000 0.757 86 L CB -0.278 41.885 42.059 0.174 0.000 0.899 86 L HN 0.496 nan 8.230 nan 0.000 0.434 87 M N -1.383 118.227 119.600 0.017 0.000 2.509 87 M HA 0.014 4.495 4.480 0.000 0.000 0.250 87 M C -0.128 176.190 176.300 0.030 0.000 1.132 87 M CA 0.837 56.152 55.300 0.024 0.000 1.080 87 M CB 0.217 32.841 32.600 0.040 0.000 1.408 87 M HN 0.176 nan 8.290 nan 0.000 0.484 88 N N -0.697 118.001 118.700 -0.003 0.000 2.620 88 N HA 0.110 4.850 4.740 0.000 0.000 0.277 88 N C -2.269 173.168 175.510 -0.120 0.000 1.726 88 N CA -0.728 52.381 53.050 0.099 0.000 0.840 88 N CB 0.744 39.387 38.487 0.260 0.000 1.379 88 N HN -0.061 nan 8.380 nan 0.000 0.506 89 P HA -0.194 nan 4.420 nan 0.000 0.219 89 P C 0.768 177.862 177.300 -0.344 0.000 1.146 89 P CA 1.341 64.069 63.100 -0.620 0.000 0.808 89 P CB 0.502 31.939 31.700 -0.437 0.000 0.779 90 E N -1.314 118.648 120.200 -0.396 0.000 2.216 90 E HA -0.095 4.255 4.350 0.000 0.000 0.192 90 E C 1.967 178.276 176.600 -0.485 0.000 0.988 90 E CA 0.897 56.995 56.400 -0.502 0.000 0.834 90 E CB -0.278 28.975 29.700 -0.746 0.000 0.772 90 E HN 0.492 nan 8.360 nan 0.000 0.479 91 Y N -0.246 120.036 120.300 -0.030 0.000 2.284 91 Y HA 0.065 4.615 4.550 0.001 0.000 0.293 91 Y C 1.188 177.101 175.900 0.022 0.000 1.140 91 Y CA -0.067 58.031 58.100 -0.003 0.000 1.153 91 Y CB 0.340 38.795 38.460 -0.009 0.000 1.114 91 Y HN -0.297 nan 8.280 nan 0.000 0.521 92 V N 3.726 123.749 119.914 0.181 0.000 2.394 92 V HA 0.290 4.410 4.120 0.000 0.000 0.282 92 V C -2.265 173.974 176.094 0.241 0.000 1.031 92 V CA -2.273 60.127 62.300 0.166 0.000 0.881 92 V CB 1.136 33.047 31.823 0.147 0.000 0.982 92 V HN -0.016 nan 8.190 nan 0.000 0.451 93 P HA 0.300 nan 4.420 nan 0.000 0.276 93 P C -0.651 176.690 177.300 0.068 0.000 1.252 93 P CA -0.745 62.476 63.100 0.202 0.000 0.802 93 P CB 0.955 32.708 31.700 0.088 0.000 1.035 94 K N 1.446 121.698 120.400 -0.246 0.000 2.380 94 K HA 0.181 4.501 4.320 0.000 0.000 0.267 94 K C -1.962 174.552 176.600 -0.143 0.000 0.990 94 K CA -1.039 55.019 56.287 -0.383 0.000 0.946 94 K CB -1.023 31.203 32.500 -0.458 0.000 0.937 94 K HN 0.390 nan 8.250 nan 0.000 0.491 95 P HA -0.068 nan 4.420 nan 0.000 0.269 95 P C -0.554 176.731 177.300 -0.026 0.000 1.217 95 P CA -0.492 62.585 63.100 -0.039 0.000 0.783 95 P CB 0.415 32.079 31.700 -0.060 0.000 0.898 96 C N 2.405 121.725 119.300 0.033 0.000 2.365 96 C HA 0.509 4.969 4.460 0.000 0.000 0.351 96 C C 0.431 175.468 174.990 0.078 0.000 1.240 96 C CA -0.794 58.249 59.018 0.043 0.000 2.062 96 C CB -0.184 27.585 27.740 0.049 0.000 2.387 96 C HN 0.736 nan 8.230 nan 0.000 0.537 97 c N 6.021 124.661 118.600 0.065 0.000 2.464 97 c HA 0.739 5.309 4.570 0.000 0.000 0.370 97 c C 0.588 174.751 174.090 0.122 0.000 1.267 97 c CA 0.840 57.221 56.329 0.086 0.000 1.781 97 c CB -1.617 40.927 42.510 0.058 0.000 2.431 97 c HN 1.340 nan 8.230 nan 0.000 0.556 98 A N 7.118 130.050 122.820 0.186 0.000 2.587 98 A HA 0.860 5.180 4.320 0.000 0.000 0.293 98 A C -3.024 174.641 177.584 0.136 0.000 1.087 98 A CA -1.263 50.849 52.037 0.125 0.000 0.692 98 A CB 1.135 20.142 19.000 0.013 0.000 1.291 98 A HN 0.569 nan 8.150 nan 0.000 0.407 99 P HA 0.091 nan 4.420 nan 0.000 0.262 99 P C 0.846 178.212 177.300 0.110 0.000 1.182 99 P CA 0.828 63.969 63.100 0.068 0.000 0.761 99 P CB 0.679 32.401 31.700 0.036 0.000 0.795 100 T N 0.184 114.826 114.554 0.148 0.000 3.023 100 T HA 0.188 4.538 4.350 0.000 0.000 0.249 100 T C 0.460 175.213 174.700 0.088 0.000 1.050 100 T CA 0.373 62.569 62.100 0.160 0.000 1.088 100 T CB 0.213 69.165 68.868 0.140 0.000 0.946 100 T HN 0.191 nan 8.240 nan 0.000 0.480 101 K N 0.955 121.396 120.400 0.068 0.000 2.443 101 K HA 0.654 4.974 4.320 0.000 0.000 0.252 101 K C -1.784 174.846 176.600 0.051 0.000 0.933 101 K CA -0.651 55.668 56.287 0.053 0.000 0.792 101 K CB 2.342 34.871 32.500 0.047 0.000 1.185 101 K HN 0.078 nan 8.250 nan 0.000 0.425 102 L N 1.485 122.737 121.223 0.049 0.000 2.323 102 L HA 0.473 4.813 4.340 0.000 0.000 0.265 102 L C -0.163 176.740 176.870 0.055 0.000 1.012 102 L CA -0.659 54.215 54.840 0.056 0.000 0.820 102 L CB 1.768 43.862 42.059 0.058 0.000 1.334 102 L HN 0.535 nan 8.230 nan 0.000 0.427 103 N N -0.431 118.307 118.700 0.064 0.000 2.404 103 N HA 0.781 5.521 4.740 0.000 0.000 0.297 103 N C -0.961 174.587 175.510 0.063 0.000 1.163 103 N CA -0.792 52.294 53.050 0.059 0.000 0.864 103 N CB 1.895 40.419 38.487 0.062 0.000 1.247 103 N HN 0.732 nan 8.380 nan 0.000 0.510 104 A N 1.068 123.920 122.820 0.053 0.000 2.302 104 A HA 0.617 4.937 4.320 0.000 0.000 0.285 104 A C -0.156 177.451 177.584 0.040 0.000 1.105 104 A CA -0.422 51.648 52.037 0.055 0.000 0.816 104 A CB 0.053 19.081 19.000 0.046 0.000 1.067 104 A HN 0.696 nan 8.150 nan 0.000 0.489 105 I N -1.711 118.876 120.570 0.029 0.000 2.785 105 I HA 0.695 4.865 4.170 0.000 0.000 0.302 105 I C -0.390 175.771 176.117 0.075 0.000 1.069 105 I CA -0.573 60.726 61.300 -0.002 0.000 1.045 105 I CB 2.418 40.314 38.000 -0.174 0.000 1.236 105 I HN 0.341 nan 8.210 nan 0.000 0.429 106 S N 3.312 119.056 115.700 0.072 0.000 2.508 106 S HA 0.659 5.129 4.470 0.000 0.000 0.284 106 S C -0.365 174.317 174.600 0.137 0.000 1.192 106 S CA -0.583 57.681 58.200 0.108 0.000 1.070 106 S CB 1.692 64.930 63.200 0.063 0.000 1.004 106 S HN 0.448 nan 8.310 nan 0.000 0.493 107 V N 3.924 123.969 119.914 0.219 0.000 2.540 107 V HA 0.444 4.564 4.120 0.000 0.000 0.302 107 V C -0.707 175.525 176.094 0.228 0.000 1.035 107 V CA -0.770 61.652 62.300 0.203 0.000 0.873 107 V CB 1.662 33.576 31.823 0.151 0.000 0.992 107 V HN 0.709 nan 8.190 nan 0.000 0.428 108 L N 7.317 128.614 121.223 0.123 0.000 2.272 108 L HA 0.719 5.059 4.340 0.000 0.000 0.289 108 L C -0.804 176.089 176.870 0.038 0.000 1.032 108 L CA 0.114 54.964 54.840 0.017 0.000 0.810 108 L CB 0.712 42.739 42.059 -0.053 0.000 1.205 108 L HN 0.701 nan 8.230 nan 0.000 0.422 109 Y N 2.274 122.495 120.300 -0.131 0.000 2.655 109 Y HA 0.618 5.168 4.550 0.000 0.000 0.336 109 Y C -1.616 174.189 175.900 -0.159 0.000 1.154 109 Y CA -1.961 56.078 58.100 -0.103 0.000 1.055 109 Y CB 0.670 39.185 38.460 0.092 0.000 1.295 109 Y HN 0.341 nan 8.280 nan 0.000 0.465 110 F N 2.520 122.629 119.950 0.265 0.000 2.411 110 F HA 0.261 4.788 4.527 0.000 0.000 0.350 110 F C 0.605 176.544 175.800 0.231 0.000 1.114 110 F CA -0.303 57.786 58.000 0.149 0.000 1.135 110 F CB 0.548 39.651 39.000 0.172 0.000 1.120 110 F HN 0.556 nan 8.300 nan 0.000 0.495 111 D N 2.180 122.727 120.400 0.245 0.000 2.351 111 D HA -0.140 4.500 4.640 0.000 0.000 0.232 111 D C 0.971 177.334 176.300 0.106 0.000 1.275 111 D CA 0.609 54.705 54.000 0.160 0.000 0.882 111 D CB 0.545 41.391 40.800 0.077 0.000 1.221 111 D HN 0.522 nan 8.370 nan 0.000 0.485 112 D N -0.029 120.368 120.400 -0.005 0.000 2.312 112 D HA -0.072 4.568 4.640 0.000 0.000 0.211 112 D C 0.738 177.024 176.300 -0.023 0.000 0.964 112 D CA 0.544 54.515 54.000 -0.048 0.000 0.877 112 D CB 0.047 40.786 40.800 -0.101 0.000 0.924 112 D HN 0.364 nan 8.370 nan 0.000 0.515 113 N N 0.154 118.855 118.700 0.001 0.000 2.336 113 N HA -0.020 4.720 4.740 0.000 0.000 0.189 113 N C 0.079 175.597 175.510 0.014 0.000 1.113 113 N CA 0.097 53.146 53.050 -0.001 0.000 0.858 113 N CB 0.833 39.319 38.487 -0.001 0.000 0.970 113 N HN -0.169 nan 8.380 nan 0.000 0.471 114 S N 0.328 116.056 115.700 0.047 0.000 3.228 114 S HA -0.127 4.343 4.470 0.000 0.000 0.282 114 S C -0.107 174.628 174.600 0.225 0.000 1.286 114 S CA 0.205 58.453 58.200 0.080 0.000 1.066 114 S CB -1.381 61.772 63.200 -0.079 0.000 1.277 114 S HN 0.486 nan 8.310 nan 0.000 0.661 115 N N 1.630 120.416 118.700 0.143 0.000 2.458 115 N HA 0.226 4.966 4.740 0.000 0.000 0.258 115 N C -0.009 175.539 175.510 0.064 0.000 1.219 115 N CA 0.166 53.266 53.050 0.084 0.000 0.902 115 N CB 0.580 39.070 38.487 0.005 0.000 1.076 115 N HN 0.220 nan 8.380 nan 0.000 0.455 116 V N 4.109 124.016 119.914 -0.013 0.000 2.368 116 V HA 0.293 4.413 4.120 0.000 0.000 0.266 116 V C 0.508 176.446 176.094 -0.259 0.000 1.045 116 V CA -0.402 61.770 62.300 -0.212 0.000 0.899 116 V CB 0.300 32.018 31.823 -0.176 0.000 1.006 116 V HN 0.410 nan 8.190 nan 0.000 0.470 117 I N 5.992 126.294 120.570 -0.447 0.000 2.433 117 I HA 0.463 4.633 4.170 0.000 0.000 0.292 117 I C -0.454 175.422 176.117 -0.403 0.000 1.001 117 I CA -0.602 60.418 61.300 -0.467 0.000 1.119 117 I CB 1.919 39.488 38.000 -0.718 0.000 1.289 117 I HN 0.476 nan 8.210 nan 0.000 0.438 118 L N 6.997 128.100 121.223 -0.199 0.000 2.329 118 L HA 0.566 4.906 4.340 0.000 0.000 0.279 118 L C -0.597 176.250 176.870 -0.037 0.000 1.014 118 L CA -0.100 54.688 54.840 -0.086 0.000 0.814 118 L CB 1.214 43.235 42.059 -0.063 0.000 1.257 118 L HN 0.634 nan 8.230 nan 0.000 0.424 119 K N 4.428 124.850 120.400 0.037 0.000 2.656 119 K HA 0.272 4.592 4.320 0.000 0.000 0.253 119 K C -1.332 175.232 176.600 -0.059 0.000 1.002 119 K CA -0.673 55.587 56.287 -0.045 0.000 0.880 119 K CB 1.179 33.656 32.500 -0.038 0.000 1.232 119 K HN 0.632 nan 8.250 nan 0.000 0.456 120 K N 3.959 124.300 120.400 -0.098 0.000 2.383 120 K HA 0.097 4.417 4.320 0.000 0.000 0.286 120 K C -1.353 175.157 176.600 -0.150 0.000 1.051 120 K CA -0.064 56.196 56.287 -0.045 0.000 0.974 120 K CB 0.377 32.859 32.500 -0.029 0.000 0.968 120 K HN 0.419 nan 8.250 nan 0.000 0.475 121 Y N 3.753 124.057 120.300 0.006 0.000 2.353 121 Y HA 0.276 4.826 4.550 0.000 0.000 0.340 121 Y C 0.436 176.339 175.900 0.005 0.000 0.972 121 Y CA -0.593 57.511 58.100 0.007 0.000 1.157 121 Y CB 1.251 39.713 38.460 0.004 0.000 1.157 121 Y HN 0.476 nan 8.280 nan 0.000 0.495 122 R N 2.102 122.675 120.500 0.121 0.000 2.637 122 R HA 0.183 4.523 4.340 0.000 0.000 0.269 122 R C 0.009 176.373 176.300 0.106 0.000 1.089 122 R CA -0.543 55.609 56.100 0.087 0.000 1.177 122 R CB 0.251 30.580 30.300 0.048 0.000 1.091 122 R HN 0.757 nan 8.270 nan 0.000 0.540 123 N N 0.628 119.377 118.700 0.081 0.000 2.738 123 N HA -0.190 4.550 4.740 0.000 0.000 0.249 123 N C -0.070 175.502 175.510 0.102 0.000 1.047 123 N CA 0.793 53.892 53.050 0.080 0.000 0.707 123 N CB -0.466 38.062 38.487 0.068 0.000 0.937 123 N HN 0.548 nan 8.380 nan 0.000 0.545 124 M N -1.130 118.535 119.600 0.108 0.000 2.800 124 M HA 0.163 4.643 4.480 0.000 0.000 0.257 124 M C 0.544 176.969 176.300 0.208 0.000 1.309 124 M CA 0.781 56.162 55.300 0.135 0.000 1.202 124 M CB 0.329 32.952 32.600 0.040 0.000 1.273 124 M HN -0.053 nan 8.290 nan 0.000 0.528 125 V N 1.795 121.806 119.914 0.161 0.000 2.347 125 V HA 0.273 4.393 4.120 0.000 0.000 0.280 125 V C 0.001 176.157 176.094 0.104 0.000 1.021 125 V CA -0.854 61.544 62.300 0.163 0.000 0.847 125 V CB 1.771 33.683 31.823 0.148 0.000 0.990 125 V HN -0.072 nan 8.190 nan 0.000 0.444 126 V N 6.698 126.666 119.914 0.091 0.000 2.470 126 V HA 0.214 4.334 4.120 0.000 0.000 0.276 126 V C 1.179 177.299 176.094 0.045 0.000 1.040 126 V CA 0.325 62.664 62.300 0.065 0.000 1.008 126 V CB 0.878 32.740 31.823 0.065 0.000 0.990 126 V HN 0.839 nan 8.190 nan 0.000 0.477 127 R N 2.801 123.326 120.500 0.041 0.000 2.250 127 R HA 0.528 4.868 4.340 0.000 0.000 0.194 127 R C 0.339 176.651 176.300 0.019 0.000 0.927 127 R CA 0.667 56.784 56.100 0.028 0.000 1.052 127 R CB 0.835 31.156 30.300 0.035 0.000 1.055 127 R HN 0.769 nan 8.270 nan 0.000 0.537 128 A N -0.322 122.516 122.820 0.030 0.000 2.549 128 A HA 0.556 4.876 4.320 0.000 0.000 0.297 128 A C -1.263 176.349 177.584 0.047 0.000 1.061 128 A CA -0.711 51.347 52.037 0.036 0.000 0.690 128 A CB 1.278 20.309 19.000 0.052 0.000 1.287 128 A HN 0.188 nan 8.150 nan 0.000 0.402 129 c N 1.081 119.705 118.600 0.040 0.000 2.382 129 c HA 0.911 5.481 4.570 0.000 0.000 0.327 129 c C 1.101 175.215 174.090 0.040 0.000 1.250 129 c CA 0.130 56.490 56.329 0.052 0.000 1.707 129 c CB 0.883 43.400 42.510 0.013 0.000 2.272 129 c HN 1.189 nan 8.230 nan 0.000 0.506 130 G N 0.470 109.313 108.800 0.071 0.000 3.175 130 G HA2 0.652 4.612 3.960 0.000 0.000 0.255 130 G HA3 0.652 4.612 3.960 0.000 0.000 0.255 130 G C -1.461 173.358 174.900 -0.136 0.000 1.352 130 G CA -0.325 44.714 45.100 -0.101 0.000 1.037 130 G HN 0.770 nan 8.290 nan 0.000 0.556 131 c N 0.377 118.779 118.600 -0.330 0.000 2.345 131 c HA 0.788 5.358 4.570 0.000 0.000 0.323 131 c C -0.290 173.597 174.090 -0.337 0.000 1.276 131 c CA -0.561 55.636 56.329 -0.220 0.000 1.543 131 c CB -0.084 42.322 42.510 -0.173 0.000 2.211 131 c HN 0.691 nan 8.230 nan 0.000 0.493 132 H N 0.000 119.065 119.070 -0.009 0.000 2.539 132 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 132 H CA 0.000 56.059 56.048 0.018 0.000 1.023 132 H CB 0.000 29.768 29.762 0.011 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496