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 3i1m_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.171 176.300 -0.215 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 R N 1.584 121.954 120.500 -0.217 0.000 2.580 2 R HA 0.530 4.870 4.340 -0.001 0.000 0.267 2 R C -0.299 175.618 176.300 -0.637 0.000 1.125 2 R CA -0.410 55.428 56.100 -0.436 0.000 1.188 2 R CB 0.750 30.819 30.300 -0.383 0.000 1.155 2 R HN 0.565 nan 8.270 nan 0.000 0.586 3 H N 0.076 118.889 119.070 -0.428 0.000 2.544 3 H HA 0.329 4.885 4.556 -0.000 0.000 0.342 3 H C -0.896 174.018 175.328 -0.691 0.000 1.185 3 H CA -0.216 55.638 56.048 -0.323 0.000 1.264 3 H CB 1.215 30.924 29.762 -0.089 0.000 1.607 3 H HN 0.440 nan 8.280 nan 0.000 0.550 4 Y N -0.450 119.966 120.300 0.194 0.000 2.399 4 Y HA 0.100 4.650 4.550 -0.001 0.000 0.327 4 Y C 0.018 175.986 175.900 0.115 0.000 1.111 4 Y CA -0.750 57.424 58.100 0.123 0.000 1.047 4 Y CB 1.728 40.240 38.460 0.087 0.000 1.259 4 Y HN 0.576 nan 8.280 nan 0.000 0.434 5 E N 4.361 124.699 120.200 0.229 0.000 2.001 5 E HA 0.468 4.817 4.350 -0.001 0.000 0.279 5 E C -1.053 175.637 176.600 0.150 0.000 1.045 5 E CA -0.078 56.418 56.400 0.160 0.000 0.833 5 E CB 0.366 30.137 29.700 0.118 0.000 1.077 5 E HN 0.503 nan 8.360 nan 0.000 0.397 6 I N 4.122 124.772 120.570 0.134 0.000 2.412 6 I HA 0.376 4.546 4.170 -0.001 0.000 0.296 6 I C -0.580 175.540 176.117 0.004 0.000 0.987 6 I CA -1.064 60.304 61.300 0.112 0.000 1.180 6 I CB 1.872 39.984 38.000 0.186 0.000 1.340 6 I HN 0.264 nan 8.210 nan 0.000 0.455 7 V N 7.949 127.826 119.914 -0.062 0.000 2.757 7 V HA 0.345 4.464 4.120 -0.001 0.000 0.262 7 V C -0.981 174.939 176.094 -0.290 0.000 0.971 7 V CA -0.430 61.717 62.300 -0.256 0.000 0.906 7 V CB 0.721 32.402 31.823 -0.235 0.000 1.056 7 V HN 0.566 nan 8.190 nan 0.000 0.489 8 F N 5.365 125.090 119.950 -0.374 0.000 2.378 8 F HA 0.906 5.432 4.527 -0.001 0.000 0.325 8 F C -0.147 175.425 175.800 -0.379 0.000 1.097 8 F CA -1.047 56.665 58.000 -0.479 0.000 1.079 8 F CB 1.354 39.891 39.000 -0.770 0.000 1.240 8 F HN 0.480 nan 8.300 nan 0.000 0.519 9 M N 2.224 121.689 119.600 -0.225 0.000 2.465 9 M HA 0.828 5.307 4.480 -0.001 0.000 0.316 9 M C -1.948 174.337 176.300 -0.025 0.000 1.121 9 M CA -0.936 54.178 55.300 -0.310 0.000 0.934 9 M CB 1.938 34.064 32.600 -0.790 0.000 1.692 9 M HN 0.472 nan 8.290 nan 0.000 0.444 10 V N 0.807 120.772 119.914 0.084 0.000 2.815 10 V HA 0.346 4.466 4.120 -0.001 0.000 0.314 10 V C -0.334 175.858 176.094 0.164 0.000 1.064 10 V CA -0.693 61.702 62.300 0.157 0.000 0.952 10 V CB 1.888 33.837 31.823 0.210 0.000 1.020 10 V HN 0.963 nan 8.190 nan 0.000 0.439 11 H N 5.646 124.749 119.070 0.055 0.000 3.034 11 H HA 0.052 4.607 4.556 -0.001 0.000 0.324 11 H C -1.387 173.978 175.328 0.061 0.000 1.015 11 H CA -1.057 55.018 56.048 0.045 0.000 1.429 11 H CB 1.367 31.143 29.762 0.023 0.000 1.429 11 H HN 0.405 nan 8.280 nan 0.000 0.585 12 P HA -0.206 nan 4.420 nan 0.000 0.218 12 P C 0.790 178.188 177.300 0.163 0.000 1.148 12 P CA 1.112 64.375 63.100 0.271 0.000 0.822 12 P CB 0.407 32.243 31.700 0.227 0.000 0.784 13 D N -0.349 120.093 120.400 0.071 0.000 2.084 13 D HA -0.132 4.508 4.640 -0.001 0.000 0.194 13 D C 1.778 177.977 176.300 -0.168 0.000 0.990 13 D CA 1.154 55.011 54.000 -0.240 0.000 0.826 13 D CB -0.435 39.926 40.800 -0.732 0.000 0.971 13 D HN 0.105 nan 8.370 nan 0.000 0.453 14 Q N 0.504 120.205 119.800 -0.165 0.000 2.228 14 Q HA 0.052 4.392 4.340 -0.001 0.000 0.211 14 Q C 0.660 176.642 176.000 -0.030 0.000 0.890 14 Q CA -0.065 55.691 55.803 -0.080 0.000 0.953 14 Q CB 0.049 28.752 28.738 -0.059 0.000 1.053 14 Q HN -0.050 nan 8.270 nan 0.000 0.471 15 S N 0.393 116.088 115.700 -0.008 0.000 2.954 15 S HA -0.055 4.415 4.470 -0.001 0.000 0.234 15 S C 0.346 174.875 174.600 -0.118 0.000 0.978 15 S CA 0.350 58.529 58.200 -0.036 0.000 1.045 15 S CB 0.085 63.339 63.200 0.090 0.000 0.807 15 S HN 0.316 nan 8.310 nan 0.000 0.508 16 E N -0.593 119.554 120.200 -0.087 0.000 2.536 16 E HA 0.206 4.555 4.350 -0.001 0.000 0.220 16 E C 1.255 177.811 176.600 -0.074 0.000 0.876 16 E CA -0.100 56.256 56.400 -0.075 0.000 1.190 16 E CB -0.189 29.488 29.700 -0.039 0.000 1.191 16 E HN 0.145 nan 8.360 nan 0.000 0.557 17 Q N 1.049 120.806 119.800 -0.071 0.000 2.373 17 Q HA 0.085 4.424 4.340 -0.001 0.000 0.206 17 Q C 1.277 177.230 176.000 -0.079 0.000 0.942 17 Q CA 0.223 55.987 55.803 -0.065 0.000 0.953 17 Q CB 0.293 29.002 28.738 -0.049 0.000 1.022 17 Q HN 0.207 nan 8.270 nan 0.000 0.502 18 V N 1.507 121.358 119.914 -0.106 0.000 2.283 18 V HA -0.150 3.969 4.120 -0.001 0.000 0.243 18 V C -0.628 175.439 176.094 -0.045 0.000 1.039 18 V CA 1.685 63.928 62.300 -0.095 0.000 1.016 18 V CB -1.811 29.819 31.823 -0.322 0.000 0.650 18 V HN 0.278 nan 8.190 nan 0.000 0.449 19 P HA -0.167 nan 4.420 nan 0.000 0.215 19 P C 1.851 179.121 177.300 -0.049 0.000 1.157 19 P CA 2.264 65.353 63.100 -0.018 0.000 0.868 19 P CB -0.370 31.324 31.700 -0.011 0.000 0.788 20 G N 0.168 108.925 108.800 -0.072 0.000 2.476 20 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 20 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 20 G C 1.711 176.499 174.900 -0.187 0.000 1.164 20 G CA 1.429 46.469 45.100 -0.101 0.000 0.768 20 G HN 0.193 nan 8.290 nan 0.000 0.560 21 M N -0.185 119.266 119.600 -0.248 0.000 2.106 21 M HA -0.060 4.420 4.480 -0.001 0.000 0.259 21 M C 2.516 178.383 176.300 -0.721 0.000 1.068 21 M CA 1.273 56.231 55.300 -0.569 0.000 1.100 21 M CB -0.385 31.948 32.600 -0.445 0.000 1.351 21 M HN 0.243 nan 8.290 nan 0.000 0.404 22 I N -0.125 120.301 120.570 -0.239 0.000 2.142 22 I HA -0.279 3.891 4.170 -0.001 0.000 0.240 22 I C 2.474 178.549 176.117 -0.071 0.000 1.078 22 I CA 1.514 62.788 61.300 -0.044 0.000 1.343 22 I CB -0.595 37.452 38.000 0.078 0.000 1.046 22 I HN 0.259 nan 8.210 nan 0.000 0.405 23 E N 1.372 121.523 120.200 -0.081 0.000 2.086 23 E HA -0.281 4.068 4.350 -0.001 0.000 0.200 23 E C 2.169 178.727 176.600 -0.070 0.000 1.012 23 E CA 1.815 58.182 56.400 -0.055 0.000 0.812 23 E CB -0.133 29.535 29.700 -0.053 0.000 0.743 23 E HN 0.210 nan 8.360 nan 0.000 0.453 24 R N -0.475 119.930 120.500 -0.158 0.000 2.088 24 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 24 R C 2.605 178.910 176.300 0.008 0.000 1.136 24 R CA 2.193 58.218 56.100 -0.124 0.000 0.926 24 R CB -1.306 28.859 30.300 -0.225 0.000 0.837 24 R HN 0.440 nan 8.270 nan 0.000 0.429 25 Y N 0.509 120.794 120.300 -0.026 0.000 2.102 25 Y HA -0.321 4.229 4.550 -0.001 0.000 0.280 25 Y C 2.678 178.574 175.900 -0.008 0.000 1.178 25 Y CA 1.173 59.255 58.100 -0.030 0.000 1.146 25 Y CB -0.867 37.601 38.460 0.013 0.000 0.968 25 Y HN 0.350 nan 8.280 nan 0.000 0.504 26 T N -1.480 113.169 114.554 0.158 0.000 2.674 26 T HA -0.237 4.112 4.350 -0.001 0.000 0.265 26 T C 2.119 176.850 174.700 0.053 0.000 1.039 26 T CA 1.082 63.237 62.100 0.092 0.000 1.150 26 T CB -0.969 67.940 68.868 0.067 0.000 0.864 26 T HN 0.379 nan 8.240 nan 0.000 0.427 27 A N 2.365 125.205 122.820 0.035 0.000 1.940 27 A HA -0.002 4.318 4.320 -0.001 0.000 0.221 27 A C 2.825 180.418 177.584 0.015 0.000 1.190 27 A CA 2.789 54.835 52.037 0.016 0.000 0.647 27 A CB -1.526 17.475 19.000 0.002 0.000 0.821 27 A HN 0.890 nan 8.150 nan 0.000 0.457 28 A N -1.079 121.756 122.820 0.026 0.000 1.929 28 A HA 0.066 4.385 4.320 -0.001 0.000 0.216 28 A C 2.058 179.642 177.584 0.000 0.000 1.176 28 A CA 1.492 53.533 52.037 0.007 0.000 0.628 28 A CB -0.472 18.530 19.000 0.004 0.000 0.816 28 A HN 0.434 nan 8.150 nan 0.000 0.444 29 I N 0.410 120.990 120.570 0.016 0.000 2.202 29 I HA -0.195 3.975 4.170 -0.001 0.000 0.242 29 I C 2.777 178.897 176.117 0.005 0.000 1.091 29 I CA 2.053 63.360 61.300 0.010 0.000 1.368 29 I CB -0.316 37.701 38.000 0.027 0.000 1.058 29 I HN 0.500 nan 8.210 nan 0.000 0.410 30 T N -2.326 112.233 114.554 0.008 0.000 3.035 30 T HA 0.000 4.350 4.350 -0.001 0.000 0.268 30 T C 1.931 176.632 174.700 0.001 0.000 1.109 30 T CA 0.807 62.909 62.100 0.004 0.000 1.119 30 T CB -0.848 68.024 68.868 0.007 0.000 0.900 30 T HN 0.381 nan 8.240 nan 0.000 0.503 31 G N 0.773 109.573 108.800 -0.000 0.000 2.572 31 G HA2 0.318 4.277 3.960 -0.001 0.000 0.216 31 G HA3 0.318 4.277 3.960 -0.001 0.000 0.216 31 G C 1.356 176.251 174.900 -0.007 0.000 1.133 31 G CA 0.233 45.330 45.100 -0.005 0.000 0.791 31 G HN 0.707 nan 8.290 nan 0.000 0.538 32 A N -0.004 122.811 122.820 -0.007 0.000 2.462 32 A HA 0.458 4.778 4.320 -0.001 0.000 0.261 32 A C 0.830 178.413 177.584 -0.003 0.000 1.323 32 A CA 0.324 52.356 52.037 -0.008 0.000 0.913 32 A CB -0.301 18.692 19.000 -0.012 0.000 1.028 32 A HN 0.354 nan 8.150 nan 0.000 0.511 33 E N -1.498 118.702 120.200 -0.001 0.000 2.637 33 E HA -0.183 4.167 4.350 -0.001 0.000 0.265 33 E C 0.658 177.261 176.600 0.005 0.000 1.073 33 E CA 0.456 56.858 56.400 0.003 0.000 0.778 33 E CB -1.717 27.986 29.700 0.005 0.000 1.362 33 E HN 0.756 nan 8.360 nan 0.000 0.413 34 G N 0.569 109.369 108.800 0.001 0.000 2.601 34 G HA2 0.668 4.628 3.960 -0.001 0.000 0.317 34 G HA3 0.668 4.628 3.960 -0.001 0.000 0.317 34 G C -0.494 174.392 174.900 -0.024 0.000 1.246 34 G CA -0.599 44.499 45.100 -0.003 0.000 1.012 34 G HN 0.043 nan 8.290 nan 0.000 0.494 35 K N -0.767 119.592 120.400 -0.068 0.000 2.527 35 K HA 0.490 4.809 4.320 -0.001 0.000 0.260 35 K C -0.763 175.673 176.600 -0.274 0.000 0.937 35 K CA -0.822 55.378 56.287 -0.144 0.000 0.826 35 K CB 2.420 34.833 32.500 -0.145 0.000 1.359 35 K HN 0.660 nan 8.250 nan 0.000 0.434 36 I N -0.886 119.569 120.570 -0.192 0.000 2.440 36 I HA 0.338 4.508 4.170 -0.001 0.000 0.294 36 I C -0.299 175.712 176.117 -0.175 0.000 0.995 36 I CA -0.485 60.731 61.300 -0.140 0.000 1.306 36 I CB 0.920 38.921 38.000 0.002 0.000 1.407 36 I HN 0.756 nan 8.210 nan 0.000 0.501 37 H N 3.597 122.720 119.070 0.090 0.000 3.058 37 H HA 0.361 4.916 4.556 -0.001 0.000 0.266 37 H C -0.124 175.241 175.328 0.061 0.000 1.135 37 H CA -0.534 55.556 56.048 0.069 0.000 1.174 37 H CB 0.784 30.584 29.762 0.063 0.000 1.581 37 H HN 0.663 nan 8.280 nan 0.000 0.553 38 R N 0.815 121.411 120.500 0.160 0.000 2.709 38 R HA 0.454 4.793 4.340 -0.001 0.000 0.270 38 R C -2.731 173.625 176.300 0.094 0.000 1.038 38 R CA -0.920 55.253 56.100 0.121 0.000 0.872 38 R CB 1.145 31.517 30.300 0.122 0.000 1.259 38 R HN 0.020 nan 8.270 nan 0.000 0.473 39 L N 1.359 122.631 121.223 0.082 0.000 2.787 39 L HA 0.442 4.782 4.340 -0.001 0.000 0.260 39 L C -1.890 175.015 176.870 0.059 0.000 0.921 39 L CA -0.003 54.870 54.840 0.057 0.000 0.984 39 L CB 2.099 44.199 42.059 0.068 0.000 1.519 39 L HN 0.878 nan 8.230 nan 0.000 0.452 40 E N 3.114 123.313 120.200 -0.001 0.000 2.281 40 E HA 0.255 4.605 4.350 -0.001 0.000 0.266 40 E C -1.514 175.042 176.600 -0.072 0.000 0.893 40 E CA -0.699 55.740 56.400 0.064 0.000 0.798 40 E CB 2.205 32.094 29.700 0.315 0.000 1.245 40 E HN 0.442 nan 8.360 nan 0.000 0.410 41 D N 2.998 123.439 120.400 0.068 0.000 2.517 41 D HA 0.063 4.703 4.640 -0.001 0.000 0.220 41 D C 0.066 176.450 176.300 0.139 0.000 1.158 41 D CA -0.395 53.641 54.000 0.061 0.000 0.992 41 D CB 0.134 41.010 40.800 0.128 0.000 1.058 41 D HN 0.465 nan 8.370 nan 0.000 0.516 42 W N 3.089 124.336 121.300 -0.089 0.000 2.747 42 W HA 0.140 4.799 4.660 -0.000 0.000 0.244 42 W C 1.644 178.035 176.519 -0.213 0.000 1.270 42 W CA 0.422 57.692 57.345 -0.126 0.000 1.333 42 W CB -1.249 28.145 29.460 -0.111 0.000 1.139 42 W HN 0.511 nan 8.180 nan 0.000 0.662 43 G N 0.626 109.304 108.800 -0.203 0.000 2.569 43 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.259 43 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.259 43 G C -0.125 174.499 174.900 -0.460 0.000 1.263 43 G CA -0.317 44.471 45.100 -0.521 0.000 0.928 43 G HN 0.206 nan 8.290 nan 0.000 0.572 44 R N 0.536 120.931 120.500 -0.175 0.000 2.265 44 R HA 0.555 4.894 4.340 -0.001 0.000 0.314 44 R C 0.756 177.068 176.300 0.020 0.000 1.053 44 R CA -0.165 55.943 56.100 0.014 0.000 0.931 44 R CB 1.087 31.443 30.300 0.094 0.000 1.024 44 R HN 0.677 nan 8.270 nan 0.000 0.457 45 R N 2.314 122.854 120.500 0.066 0.000 2.686 45 R HA 0.159 4.498 4.340 -0.001 0.000 0.286 45 R C -1.079 175.230 176.300 0.015 0.000 0.969 45 R CA -0.903 55.170 56.100 -0.045 0.000 0.898 45 R CB 1.628 31.763 30.300 -0.276 0.000 1.183 45 R HN 0.517 nan 8.270 nan 0.000 0.456 46 Q N 3.504 123.290 119.800 -0.023 0.000 2.337 46 Q HA 0.183 4.523 4.340 -0.001 0.000 0.270 46 Q C -0.970 175.023 176.000 -0.011 0.000 1.002 46 Q CA 0.065 55.875 55.803 0.013 0.000 0.888 46 Q CB 0.854 29.584 28.738 -0.013 0.000 1.222 46 Q HN 0.580 nan 8.270 nan 0.000 0.400 47 L N 3.101 124.344 121.223 0.034 0.000 2.456 47 L HA 0.385 4.725 4.340 -0.001 0.000 0.257 47 L C 0.991 177.791 176.870 -0.118 0.000 1.162 47 L CA -0.094 54.727 54.840 -0.032 0.000 0.808 47 L CB 0.739 42.793 42.059 -0.008 0.000 1.136 47 L HN 0.968 nan 8.230 nan 0.000 0.466 48 A N 1.598 124.264 122.820 -0.258 0.000 1.930 48 A HA 0.007 4.326 4.320 -0.001 0.000 0.215 48 A C 0.369 177.881 177.584 -0.120 0.000 1.176 48 A CA 1.021 52.928 52.037 -0.215 0.000 0.632 48 A CB -0.194 18.658 19.000 -0.247 0.000 0.819 48 A HN 0.693 nan 8.150 nan 0.000 0.445 49 Y N -4.134 116.194 120.300 0.046 0.000 2.581 49 Y HA 0.683 5.232 4.550 -0.001 0.000 0.345 49 Y C -3.186 172.758 175.900 0.073 0.000 1.036 49 Y CA -3.406 54.721 58.100 0.044 0.000 1.042 49 Y CB 0.696 39.177 38.460 0.036 0.000 1.289 49 Y HN -0.192 nan 8.280 nan 0.000 0.471 50 P HA 0.249 nan 4.420 nan 0.000 0.256 50 P C -0.553 176.907 177.300 0.267 0.000 1.689 50 P CA 0.133 63.403 63.100 0.283 0.000 1.124 50 P CB 0.138 32.000 31.700 0.269 0.000 1.766 51 I N 2.519 123.277 120.570 0.313 0.000 2.517 51 I HA 0.015 4.185 4.170 -0.001 0.000 0.285 51 I C 0.989 177.153 176.117 0.079 0.000 1.106 51 I CA 0.505 61.946 61.300 0.236 0.000 1.402 51 I CB -0.006 38.180 38.000 0.311 0.000 1.399 51 I HN 0.384 nan 8.210 nan 0.000 0.535 52 N N 4.647 123.371 118.700 0.040 0.000 2.878 52 N HA -0.250 4.490 4.740 -0.001 0.000 0.247 52 N C -0.226 175.266 175.510 -0.029 0.000 1.021 52 N CA 1.431 54.476 53.050 -0.008 0.000 0.873 52 N CB -0.654 37.811 38.487 -0.037 0.000 1.128 52 N HN 0.804 nan 8.380 nan 0.000 0.571 53 K N -0.677 119.721 120.400 -0.004 0.000 6.995 53 K HA -0.097 4.223 4.320 -0.001 0.000 0.597 53 K C -0.548 176.003 176.600 -0.081 0.000 2.558 53 K CA 0.551 56.825 56.287 -0.021 0.000 2.005 53 K CB -0.609 31.876 32.500 -0.025 0.000 2.517 53 K HN 0.301 nan 8.250 nan 0.000 0.266 54 L N 3.274 124.418 121.223 -0.132 0.000 2.728 54 L HA -0.191 4.149 4.340 -0.001 0.000 0.527 54 L C -0.015 176.709 176.870 -0.242 0.000 1.002 54 L CA 1.342 55.996 54.840 -0.310 0.000 1.273 54 L CB -0.442 41.499 42.059 -0.196 0.000 1.435 54 L HN 0.922 nan 8.230 nan 0.000 0.711 55 H N 6.529 125.616 119.070 0.028 0.000 2.546 55 H HA 0.579 5.135 4.556 -0.001 0.000 0.365 55 H C 0.214 175.567 175.328 0.042 0.000 1.220 55 H CA -0.125 55.943 56.048 0.032 0.000 1.386 55 H CB 0.728 30.507 29.762 0.029 0.000 1.510 55 H HN 0.439 nan 8.280 nan 0.000 0.591 56 K N -0.659 119.846 120.400 0.174 0.000 5.875 56 K HA 0.119 4.439 4.320 -0.001 0.000 0.758 56 K C -1.440 175.246 176.600 0.143 0.000 2.396 56 K CA 0.537 56.910 56.287 0.145 0.000 1.789 56 K CB -0.809 31.766 32.500 0.126 0.000 2.723 56 K HN 1.040 nan 8.250 nan 0.000 0.169 57 A N 2.366 125.313 122.820 0.212 0.000 2.609 57 A HA 0.552 4.871 4.320 -0.001 0.000 0.291 57 A C -1.745 176.016 177.584 0.295 0.000 1.096 57 A CA -0.646 51.514 52.037 0.204 0.000 0.684 57 A CB 1.382 20.434 19.000 0.088 0.000 1.282 57 A HN 0.740 nan 8.150 nan 0.000 0.412 58 H N 0.690 119.848 119.070 0.146 0.000 2.821 58 H HA 0.518 5.073 4.556 -0.001 0.000 0.262 58 H C -1.115 174.263 175.328 0.084 0.000 1.402 58 H CA 0.123 56.263 56.048 0.154 0.000 1.293 58 H CB -0.424 29.407 29.762 0.116 0.000 1.533 58 H HN 0.504 nan 8.280 nan 0.000 0.528 59 Y N 2.644 122.908 120.300 -0.061 0.000 2.497 59 Y HA 0.206 4.756 4.550 -0.001 0.000 0.334 59 Y C 0.116 175.775 175.900 -0.402 0.000 1.199 59 Y CA 0.048 58.050 58.100 -0.165 0.000 1.425 59 Y CB 0.702 39.197 38.460 0.059 0.000 1.291 59 Y HN 0.271 nan 8.280 nan 0.000 0.562 60 V N 5.112 124.613 119.914 -0.689 0.000 2.623 60 V HA 0.283 4.402 4.120 -0.001 0.000 0.304 60 V C -0.996 174.504 176.094 -0.990 0.000 1.054 60 V CA -0.910 60.859 62.300 -0.886 0.000 0.882 60 V CB 1.946 33.148 31.823 -1.035 0.000 1.002 60 V HN 0.507 nan 8.190 nan 0.000 0.424 61 L N 4.546 125.206 121.223 -0.938 0.000 2.344 61 L HA 0.685 5.025 4.340 -0.001 0.000 0.272 61 L C 0.183 176.896 176.870 -0.261 0.000 1.035 61 L CA 0.335 54.777 54.840 -0.663 0.000 0.807 61 L CB 1.769 43.391 42.059 -0.729 0.000 1.237 61 L HN 0.778 nan 8.230 nan 0.000 0.442 62 M N 1.964 121.507 119.600 -0.095 0.000 2.966 62 M HA 0.427 4.907 4.480 -0.001 0.000 0.194 62 M C -0.525 175.826 176.300 0.086 0.000 1.961 62 M CA 0.231 55.556 55.300 0.042 0.000 1.371 62 M CB 0.141 32.818 32.600 0.127 0.000 1.204 62 M HN 0.721 nan 8.290 nan 0.000 0.603 63 N N -0.172 118.598 118.700 0.117 0.000 2.407 63 N HA -0.057 4.683 4.740 -0.001 0.000 0.284 63 N C -1.896 173.719 175.510 0.174 0.000 1.508 63 N CA 0.413 53.554 53.050 0.151 0.000 0.779 63 N CB -0.440 38.127 38.487 0.133 0.000 0.916 63 N HN 0.214 nan 8.380 nan 0.000 0.474 64 V N 1.278 121.322 119.914 0.217 0.000 2.851 64 V HA 0.356 4.475 4.120 -0.001 0.000 0.307 64 V C -0.232 176.013 176.094 0.250 0.000 1.129 64 V CA -0.758 61.652 62.300 0.183 0.000 0.932 64 V CB 2.128 34.044 31.823 0.154 0.000 1.024 64 V HN 0.535 nan 8.190 nan 0.000 0.426 65 E N 3.241 123.548 120.200 0.178 0.000 2.046 65 E HA 0.713 5.063 4.350 -0.001 0.000 0.279 65 E C -0.521 176.117 176.600 0.062 0.000 0.989 65 E CA -0.163 56.328 56.400 0.153 0.000 0.798 65 E CB 1.118 30.974 29.700 0.260 0.000 1.086 65 E HN 0.929 nan 8.360 nan 0.000 0.399 66 A N 5.232 128.113 122.820 0.102 0.000 2.604 66 A HA 0.560 4.879 4.320 -0.001 0.000 0.295 66 A C -2.809 174.847 177.584 0.120 0.000 1.067 66 A CA -1.412 50.678 52.037 0.087 0.000 0.683 66 A CB 1.610 20.655 19.000 0.075 0.000 1.281 66 A HN 0.526 nan 8.150 nan 0.000 0.407 67 P HA 0.073 nan 4.420 nan 0.000 0.269 67 P C -0.194 177.144 177.300 0.063 0.000 1.209 67 P CA 0.108 63.237 63.100 0.049 0.000 0.776 67 P CB 0.600 32.308 31.700 0.014 0.000 0.876 68 Q N 1.032 120.876 119.800 0.074 0.000 2.362 68 Q HA -0.079 4.261 4.340 -0.001 0.000 0.210 68 Q C 0.638 176.630 176.000 -0.013 0.000 0.924 68 Q CA 0.807 56.645 55.803 0.057 0.000 0.982 68 Q CB -0.245 28.542 28.738 0.081 0.000 1.028 68 Q HN 0.531 nan 8.270 nan 0.000 0.482 69 E N 0.961 121.142 120.200 -0.032 0.000 2.357 69 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 69 E C 1.920 178.465 176.600 -0.090 0.000 1.022 69 E CA 1.157 57.525 56.400 -0.054 0.000 1.068 69 E CB -0.018 29.658 29.700 -0.040 0.000 1.465 69 E HN 0.188 nan 8.360 nan 0.000 0.503 70 V N 1.102 120.965 119.914 -0.086 0.000 2.439 70 V HA -0.254 3.866 4.120 -0.001 0.000 0.253 70 V C 2.572 178.560 176.094 -0.177 0.000 1.074 70 V CA 1.897 64.128 62.300 -0.115 0.000 1.076 70 V CB -1.003 30.770 31.823 -0.083 0.000 0.664 70 V HN 0.288 nan 8.190 nan 0.000 0.461 71 I N 1.832 122.286 120.570 -0.193 0.000 2.194 71 I HA -0.246 3.924 4.170 -0.001 0.000 0.246 71 I C 2.068 178.007 176.117 -0.297 0.000 1.093 71 I CA 2.365 63.471 61.300 -0.323 0.000 1.355 71 I CB -0.604 37.086 38.000 -0.517 0.000 1.046 71 I HN 0.466 nan 8.210 nan 0.000 0.413 72 D N -0.007 120.263 120.400 -0.217 0.000 2.103 72 D HA -0.238 4.402 4.640 -0.001 0.000 0.199 72 D C 2.190 178.368 176.300 -0.202 0.000 0.978 72 D CA 1.391 55.283 54.000 -0.179 0.000 0.829 72 D CB -0.278 40.449 40.800 -0.121 0.000 0.981 72 D HN 0.517 nan 8.370 nan 0.000 0.464 73 E N -0.522 119.560 120.200 -0.196 0.000 2.169 73 E HA -0.247 4.102 4.350 -0.001 0.000 0.202 73 E C 2.043 178.448 176.600 -0.324 0.000 1.016 73 E CA 0.878 57.148 56.400 -0.216 0.000 0.817 73 E CB -0.193 29.399 29.700 -0.180 0.000 0.736 73 E HN 0.270 nan 8.360 nan 0.000 0.462 74 L N 1.000 121.976 121.223 -0.412 0.000 2.156 74 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 74 L C 2.007 178.362 176.870 -0.859 0.000 1.095 74 L CA 1.500 55.898 54.840 -0.737 0.000 0.770 74 L CB -0.074 41.576 42.059 -0.682 0.000 0.914 74 L HN 0.106 nan 8.230 nan 0.000 0.439 75 E N -1.264 118.685 120.200 -0.418 0.000 2.150 75 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 75 E C 1.972 178.496 176.600 -0.125 0.000 0.985 75 E CA 1.611 57.904 56.400 -0.179 0.000 0.814 75 E CB -0.134 29.512 29.700 -0.090 0.000 0.752 75 E HN 0.677 nan 8.360 nan 0.000 0.466 76 T N -0.812 113.638 114.554 -0.174 0.000 2.809 76 T HA -0.109 4.241 4.350 -0.001 0.000 0.260 76 T C 2.236 176.904 174.700 -0.053 0.000 1.039 76 T CA 1.512 63.560 62.100 -0.087 0.000 1.141 76 T CB -0.801 68.005 68.868 -0.103 0.000 0.869 76 T HN 0.108 nan 8.240 nan 0.000 0.437 77 T N 0.420 114.866 114.554 -0.180 0.000 2.849 77 T HA -0.000 4.350 4.350 -0.001 0.000 0.270 77 T C 1.609 176.326 174.700 0.029 0.000 1.066 77 T CA 0.813 62.864 62.100 -0.081 0.000 1.130 77 T CB -1.068 67.690 68.868 -0.182 0.000 0.864 77 T HN 0.504 nan 8.240 nan 0.000 0.481 78 F N 0.988 120.893 119.950 -0.076 0.000 2.451 78 F HA 0.063 4.589 4.527 -0.000 0.000 0.299 78 F C 2.801 178.593 175.800 -0.014 0.000 1.101 78 F CA -0.203 57.747 58.000 -0.084 0.000 1.436 78 F CB 0.044 38.969 39.000 -0.126 0.000 1.074 78 F HN 0.007 nan 8.300 nan 0.000 0.553 79 R N -0.452 120.160 120.500 0.187 0.000 2.072 79 R HA 0.008 4.348 4.340 -0.001 0.000 0.214 79 R C 1.934 178.316 176.300 0.138 0.000 1.168 79 R CA 0.414 56.594 56.100 0.133 0.000 1.020 79 R CB -1.475 28.887 30.300 0.104 0.000 0.914 79 R HN 0.188 nan 8.270 nan 0.000 0.449 80 F N 2.804 122.759 119.950 0.008 0.000 2.176 80 F HA -0.194 4.332 4.527 -0.000 0.000 0.301 80 F C 0.730 176.539 175.800 0.015 0.000 1.071 80 F CA 1.108 59.108 58.000 0.001 0.000 1.289 80 F CB -0.128 38.861 39.000 -0.019 0.000 1.028 80 F HN -0.034 nan 8.300 nan 0.000 0.494 81 N N 1.265 120.032 118.700 0.111 0.000 2.408 81 N HA -0.008 4.732 4.740 -0.001 0.000 0.257 81 N C 0.414 175.926 175.510 0.002 0.000 1.064 81 N CA 0.063 53.137 53.050 0.039 0.000 0.952 81 N CB 0.634 39.206 38.487 0.142 0.000 1.093 81 N HN 0.167 nan 8.380 nan 0.000 0.490 82 D N 2.625 122.993 120.400 -0.054 0.000 2.224 82 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 82 D C 1.427 177.747 176.300 0.034 0.000 0.965 82 D CA 0.590 54.577 54.000 -0.022 0.000 0.852 82 D CB 0.156 40.927 40.800 -0.050 0.000 0.947 82 D HN 0.661 nan 8.370 nan 0.000 0.494 83 A N 0.735 123.578 122.820 0.039 0.000 1.902 83 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 83 A C 1.447 179.091 177.584 0.100 0.000 1.181 83 A CA 0.575 52.657 52.037 0.075 0.000 0.623 83 A CB -0.308 18.721 19.000 0.049 0.000 0.818 83 A HN 0.162 nan 8.150 nan 0.000 0.443 84 V N 2.907 122.869 119.914 0.080 0.000 2.408 84 V HA 0.455 4.575 4.120 -0.001 0.000 0.267 84 V C 0.000 176.115 176.094 0.034 0.000 1.047 84 V CA -0.763 61.577 62.300 0.066 0.000 0.937 84 V CB 0.052 31.899 31.823 0.041 0.000 0.999 84 V HN 0.388 nan 8.190 nan 0.000 0.472 85 I N 4.244 124.820 120.570 0.010 0.000 3.210 85 I HA 0.636 4.806 4.170 -0.001 0.000 0.316 85 I C 0.672 176.763 176.117 -0.043 0.000 1.067 85 I CA -1.265 60.026 61.300 -0.015 0.000 1.047 85 I CB 0.325 38.306 38.000 -0.031 0.000 1.352 85 I HN 0.436 nan 8.210 nan 0.000 0.565 86 R N 2.318 122.800 120.500 -0.029 0.000 4.065 86 R HA -0.162 4.177 4.340 -0.001 0.000 0.119 86 R C -0.265 175.982 176.300 -0.089 0.000 0.446 86 R CA 0.711 56.791 56.100 -0.033 0.000 0.769 86 R CB -0.944 29.353 30.300 -0.006 0.000 1.349 86 R HN 1.018 nan 8.270 nan 0.000 0.307 87 S N 2.894 118.535 115.700 -0.098 0.000 2.759 87 S HA 0.867 5.336 4.470 -0.001 0.000 0.310 87 S C 0.041 174.591 174.600 -0.082 0.000 1.123 87 S CA -0.817 57.277 58.200 -0.176 0.000 0.959 87 S CB 2.601 65.535 63.200 -0.443 0.000 1.172 87 S HN 0.605 nan 8.310 nan 0.000 0.539 88 M N 1.473 121.030 119.600 -0.072 0.000 2.342 88 M HA 0.467 4.947 4.480 -0.001 0.000 0.260 88 M C -2.414 173.914 176.300 0.046 0.000 1.023 88 M CA -0.535 54.772 55.300 0.011 0.000 0.919 88 M CB 1.484 34.096 32.600 0.021 0.000 2.048 88 M HN 0.756 nan 8.290 nan 0.000 0.479 89 V N 6.364 126.328 119.914 0.083 0.000 2.513 89 V HA 0.730 4.849 4.120 -0.001 0.000 0.299 89 V C -0.796 175.387 176.094 0.148 0.000 1.035 89 V CA -0.390 61.979 62.300 0.114 0.000 0.889 89 V CB 2.097 33.961 31.823 0.069 0.000 0.988 89 V HN 1.145 nan 8.190 nan 0.000 0.440 90 M N 3.621 123.346 119.600 0.208 0.000 2.463 90 M HA 0.583 5.063 4.480 -0.001 0.000 0.255 90 M C 0.216 176.641 176.300 0.208 0.000 1.010 90 M CA -0.968 54.442 55.300 0.183 0.000 1.393 90 M CB 1.021 33.697 32.600 0.126 0.000 1.467 90 M HN 0.630 nan 8.290 nan 0.000 0.750 91 R N -0.294 120.274 120.500 0.114 0.000 3.357 91 R HA 0.238 4.578 4.340 -0.001 0.000 0.218 91 R C 0.018 176.311 176.300 -0.012 0.000 1.015 91 R CA 1.411 57.541 56.100 0.050 0.000 1.122 91 R CB 0.025 30.345 30.300 0.034 0.000 0.804 91 R HN 0.745 nan 8.270 nan 0.000 0.466 92 T N -0.792 113.740 114.554 -0.036 0.000 3.050 92 T HA 0.119 4.468 4.350 -0.001 0.000 0.113 92 T C -1.103 173.588 174.700 -0.014 0.000 0.760 92 T CA 0.031 62.110 62.100 -0.035 0.000 0.663 92 T CB -0.205 68.589 68.868 -0.124 0.000 1.815 92 T HN 0.650 nan 8.240 nan 0.000 0.289 93 K N 2.540 122.904 120.400 -0.060 0.000 3.035 93 K HA -0.281 4.038 4.320 -0.001 0.000 0.262 93 K C -1.169 175.299 176.600 -0.220 0.000 1.024 93 K CA 1.627 57.806 56.287 -0.181 0.000 0.748 93 K CB -2.949 29.490 32.500 -0.101 0.000 1.247 93 K HN 1.002 nan 8.250 nan 0.000 0.482 94 H N -2.820 116.205 119.070 -0.076 0.000 4.628 94 H HA 0.011 4.567 4.556 -0.001 0.000 0.289 94 H C 0.400 175.355 175.328 -0.621 0.000 0.627 94 H CA 0.159 55.931 56.048 -0.460 0.000 0.785 94 H CB -0.726 28.917 29.762 -0.197 0.000 1.033 94 H HN 0.720 nan 8.280 nan 0.000 0.319 95 A N 2.542 124.848 122.820 -0.857 0.000 2.386 95 A HA 0.610 4.930 4.320 -0.001 0.000 0.246 95 A C 0.712 178.191 177.584 -0.174 0.000 1.089 95 A CA 0.200 52.028 52.037 -0.348 0.000 0.790 95 A CB 0.403 19.353 19.000 -0.084 0.000 1.042 95 A HN 0.995 nan 8.150 nan 0.000 0.497 96 V N -2.369 117.511 119.914 -0.057 0.000 3.164 96 V HA 0.980 5.099 4.120 -0.001 0.000 0.313 96 V C -0.237 175.862 176.094 0.008 0.000 1.188 96 V CA -0.490 61.792 62.300 -0.030 0.000 1.058 96 V CB 1.547 33.370 31.823 0.001 0.000 1.110 96 V HN 0.956 nan 8.190 nan 0.000 0.453 97 T N 1.266 115.827 114.554 0.013 0.000 2.982 97 T HA 0.647 4.997 4.350 -0.001 0.000 0.321 97 T C -0.454 174.268 174.700 0.037 0.000 1.229 97 T CA 0.364 62.484 62.100 0.033 0.000 1.044 97 T CB 1.591 70.470 68.868 0.018 0.000 1.184 97 T HN 1.701 nan 8.240 nan 0.000 0.477 98 E N 2.302 122.534 120.200 0.054 0.000 2.986 98 E HA 0.016 4.366 4.350 -0.001 0.000 0.237 98 E C 0.283 176.920 176.600 0.062 0.000 1.347 98 E CA 0.161 56.592 56.400 0.052 0.000 1.792 98 E CB -1.644 28.074 29.700 0.030 0.000 2.047 98 E HN 2.303 nan 8.360 nan 0.000 0.559 99 A N -0.086 122.757 122.820 0.038 0.000 6.356 99 A HA 0.214 4.534 4.320 -0.001 0.000 0.233 99 A C 0.694 178.293 177.584 0.024 0.000 2.292 99 A CA 2.344 54.398 52.037 0.028 0.000 0.696 99 A CB -2.275 16.750 19.000 0.042 0.000 0.916 99 A HN 2.461 nan 8.150 nan 0.000 0.356 100 S N 0.000 115.698 115.700 -0.004 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 100 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 100 S CB 0.000 63.219 63.200 0.031 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517