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 3on1_1_A DATA FIRST_RESID 3 DATA SEQUENCE EAKWLSLLGL AARARQLLTG EEQVVKAVQN GQVTLVILSS DAGIHTKKKL DATA SEQUENCE LDKCGSYQIP VKVVGNRQXL GRAIGKHERV VIGVKDAGFS RKLAALIDE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.517 176.600 -0.139 0.000 1.382 3 E CA 0.000 56.327 56.400 -0.121 0.000 0.976 3 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 4 A N 1.804 124.489 122.820 -0.225 0.000 2.466 4 A HA 0.184 4.505 4.320 0.001 0.000 0.238 4 A C 1.026 178.486 177.584 -0.207 0.000 1.074 4 A CA 0.224 52.122 52.037 -0.232 0.000 0.774 4 A CB 0.488 19.233 19.000 -0.426 0.000 1.015 4 A HN 0.254 nan 8.150 nan 0.000 0.498 5 K N 0.888 121.250 120.400 -0.063 0.000 2.063 5 K HA -0.152 4.169 4.320 0.001 0.000 0.208 5 K C 1.768 178.402 176.600 0.057 0.000 1.048 5 K CA 2.094 58.388 56.287 0.012 0.000 0.928 5 K CB -0.185 32.359 32.500 0.073 0.000 0.713 5 K HN 0.983 nan 8.250 nan 0.000 0.442 6 W N 1.089 122.407 121.300 0.030 0.000 2.436 6 W HA -0.083 4.577 4.660 0.001 0.000 0.284 6 W C 1.174 177.719 176.519 0.042 0.000 1.225 6 W CA 0.423 57.793 57.345 0.040 0.000 1.271 6 W CB -0.736 28.745 29.460 0.034 0.000 1.114 6 W HN -0.033 nan 8.180 nan 0.000 0.559 7 L N 1.656 122.514 121.223 -0.609 0.000 2.056 7 L HA -0.193 4.148 4.340 0.001 0.000 0.207 7 L C 2.923 179.687 176.870 -0.177 0.000 1.078 7 L CA 1.839 56.364 54.840 -0.525 0.000 0.749 7 L CB -0.913 40.728 42.059 -0.697 0.000 0.901 7 L HN -0.118 nan 8.230 nan 0.000 0.433 8 S N 0.005 115.628 115.700 -0.127 0.000 2.368 8 S HA -0.183 4.287 4.470 0.001 0.000 0.225 8 S C 1.851 176.476 174.600 0.042 0.000 1.030 8 S CA 1.240 59.417 58.200 -0.038 0.000 0.999 8 S CB -0.346 62.837 63.200 -0.029 0.000 0.844 8 S HN 0.223 nan 8.310 nan 0.000 0.459 9 L N 1.352 122.635 121.223 0.100 0.000 2.083 9 L HA 0.022 4.362 4.340 0.001 0.000 0.209 9 L C 2.015 179.027 176.870 0.237 0.000 1.083 9 L CA 1.257 56.226 54.840 0.215 0.000 0.752 9 L CB -0.627 41.579 42.059 0.245 0.000 0.899 9 L HN 0.220 nan 8.230 nan 0.000 0.433 10 L N -0.322 121.001 121.223 0.167 0.000 2.079 10 L HA -0.074 4.266 4.340 0.001 0.000 0.210 10 L C 2.366 179.240 176.870 0.007 0.000 1.081 10 L CA 2.037 56.938 54.840 0.101 0.000 0.752 10 L CB -1.415 40.732 42.059 0.146 0.000 0.896 10 L HN 0.329 nan 8.230 nan 0.000 0.433 11 G N -0.733 108.073 108.800 0.009 0.000 2.440 11 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 11 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 11 G C 1.590 176.480 174.900 -0.017 0.000 1.154 11 G CA 1.054 46.145 45.100 -0.015 0.000 0.767 11 G HN 0.427 nan 8.290 nan 0.000 0.552 12 L N 0.565 121.811 121.223 0.038 0.000 2.083 12 L HA -0.045 4.295 4.340 0.001 0.000 0.209 12 L C 3.404 180.208 176.870 -0.111 0.000 1.083 12 L CA 0.941 55.823 54.840 0.071 0.000 0.752 12 L CB -0.497 41.711 42.059 0.248 0.000 0.899 12 L HN 0.319 nan 8.230 nan 0.000 0.433 13 A N 0.287 122.876 122.820 -0.385 0.000 1.902 13 A HA -0.158 4.163 4.320 0.001 0.000 0.217 13 A C 2.565 179.908 177.584 -0.403 0.000 1.181 13 A CA 1.720 53.226 52.037 -0.885 0.000 0.623 13 A CB -0.612 17.852 19.000 -0.893 0.000 0.818 13 A HN 0.395 nan 8.150 nan 0.000 0.443 14 A N -0.524 122.165 122.820 -0.218 0.000 1.902 14 A HA -0.146 4.175 4.320 0.001 0.000 0.217 14 A C 2.114 179.635 177.584 -0.105 0.000 1.181 14 A CA 1.465 53.422 52.037 -0.132 0.000 0.623 14 A CB -0.410 18.540 19.000 -0.084 0.000 0.818 14 A HN 0.349 nan 8.150 nan 0.000 0.443 15 R N -0.295 120.154 120.500 -0.085 0.000 2.237 15 R HA 0.069 4.409 4.340 0.001 0.000 0.219 15 R C 1.743 178.016 176.300 -0.046 0.000 1.080 15 R CA 1.035 57.105 56.100 -0.049 0.000 0.995 15 R CB -1.025 29.263 30.300 -0.021 0.000 0.875 15 R HN 0.511 nan 8.270 nan 0.000 0.462 16 A N 0.367 123.138 122.820 -0.081 0.000 2.275 16 A HA 0.117 4.438 4.320 0.001 0.000 0.212 16 A C 0.291 177.829 177.584 -0.077 0.000 1.201 16 A CA -0.255 51.745 52.037 -0.060 0.000 0.843 16 A CB -0.052 18.918 19.000 -0.050 0.000 0.873 16 A HN 0.260 nan 8.150 nan 0.000 0.492 17 R N -1.019 119.426 120.500 -0.092 0.000 3.525 17 R HA -0.147 4.194 4.340 0.001 0.000 0.276 17 R C -0.304 175.940 176.300 -0.092 0.000 1.116 17 R CA 0.839 56.892 56.100 -0.079 0.000 0.745 17 R CB -1.674 28.597 30.300 -0.048 0.000 1.185 17 R HN 0.505 nan 8.270 nan 0.000 0.454 18 Q N 0.107 119.814 119.800 -0.154 0.000 2.204 18 Q HA 0.291 4.631 4.340 0.001 0.000 0.209 18 Q C 0.213 176.127 176.000 -0.143 0.000 0.861 18 Q CA 0.453 56.163 55.803 -0.156 0.000 0.971 18 Q CB 0.575 29.162 28.738 -0.251 0.000 1.095 18 Q HN 0.440 nan 8.270 nan 0.000 0.486 19 L N 1.069 122.222 121.223 -0.118 0.000 2.354 19 L HA 0.619 4.959 4.340 0.001 0.000 0.269 19 L C -0.351 176.485 176.870 -0.057 0.000 1.005 19 L CA -1.103 53.686 54.840 -0.085 0.000 0.819 19 L CB 1.992 43.999 42.059 -0.086 0.000 1.311 19 L HN -0.021 nan 8.230 nan 0.000 0.423 20 L N 0.110 121.308 121.223 -0.043 0.000 2.371 20 L HA 0.942 5.283 4.340 0.001 0.000 0.262 20 L C -0.494 176.361 176.870 -0.025 0.000 1.006 20 L CA -0.291 54.529 54.840 -0.034 0.000 0.818 20 L CB 2.420 44.460 42.059 -0.032 0.000 1.354 20 L HN 0.685 nan 8.230 nan 0.000 0.415 21 T N -1.490 113.052 114.554 -0.020 0.000 2.916 21 T HA 0.890 5.240 4.350 0.001 0.000 0.292 21 T C 0.079 174.774 174.700 -0.009 0.000 1.064 21 T CA -0.354 61.739 62.100 -0.011 0.000 1.011 21 T CB 1.473 70.336 68.868 -0.009 0.000 1.152 21 T HN 1.992 nan 8.240 nan 0.000 0.510 22 G N 0.678 109.477 108.800 -0.002 0.000 3.067 22 G HA2 -0.076 3.884 3.960 0.001 0.000 0.686 22 G HA3 -0.076 3.884 3.960 0.001 0.000 0.686 22 G C 0.145 175.045 174.900 -0.000 0.000 1.119 22 G CA 0.129 45.229 45.100 0.000 0.000 0.790 22 G HN 1.069 nan 8.290 nan 0.000 0.605 23 E N 0.749 120.952 120.200 0.005 0.000 2.049 23 E HA -0.263 4.088 4.350 0.001 0.000 0.198 23 E C 2.249 178.850 176.600 0.002 0.000 1.007 23 E CA 2.297 58.701 56.400 0.007 0.000 0.809 23 E CB 0.032 29.740 29.700 0.015 0.000 0.749 23 E HN 0.755 nan 8.360 nan 0.000 0.450 24 E N 0.275 120.476 120.200 0.001 0.000 2.107 24 E HA -0.226 4.124 4.350 0.001 0.000 0.191 24 E C 2.053 178.647 176.600 -0.010 0.000 0.982 24 E CA 1.540 57.938 56.400 -0.002 0.000 0.809 24 E CB -0.267 29.433 29.700 -0.001 0.000 0.756 24 E HN 0.257 nan 8.360 nan 0.000 0.459 25 Q N 0.442 120.235 119.800 -0.011 0.000 2.084 25 Q HA -0.062 4.279 4.340 0.001 0.000 0.202 25 Q C 2.356 178.340 176.000 -0.026 0.000 0.978 25 Q CA 1.854 57.647 55.803 -0.018 0.000 0.844 25 Q CB -0.275 28.453 28.738 -0.016 0.000 0.898 25 Q HN 0.231 nan 8.270 nan 0.000 0.426 26 V N -0.320 119.580 119.914 -0.024 0.000 2.358 26 V HA -0.200 3.921 4.120 0.001 0.000 0.246 26 V C 2.109 178.176 176.094 -0.045 0.000 1.047 26 V CA 1.206 63.487 62.300 -0.032 0.000 1.035 26 V CB -0.464 31.346 31.823 -0.022 0.000 0.658 26 V HN 0.188 nan 8.190 nan 0.000 0.452 27 V N 0.400 120.294 119.914 -0.033 0.000 2.287 27 V HA -0.354 3.767 4.120 0.001 0.000 0.248 27 V C 2.467 178.521 176.094 -0.067 0.000 1.053 27 V CA 2.618 64.894 62.300 -0.039 0.000 1.027 27 V CB -0.702 31.116 31.823 -0.008 0.000 0.646 27 V HN 0.624 nan 8.190 nan 0.000 0.447 28 K N 0.349 120.719 120.400 -0.049 0.000 2.063 28 K HA -0.199 4.121 4.320 0.001 0.000 0.208 28 K C 2.124 178.674 176.600 -0.083 0.000 1.048 28 K CA 1.771 58.025 56.287 -0.054 0.000 0.928 28 K CB -0.372 32.108 32.500 -0.033 0.000 0.713 28 K HN 0.416 nan 8.250 nan 0.000 0.442 29 A N 0.666 123.438 122.820 -0.080 0.000 1.930 29 A HA -0.071 4.250 4.320 0.001 0.000 0.217 29 A C 2.246 179.745 177.584 -0.142 0.000 1.175 29 A CA 1.450 53.434 52.037 -0.089 0.000 0.627 29 A CB -0.566 18.396 19.000 -0.064 0.000 0.815 29 A HN 0.182 nan 8.150 nan 0.000 0.443 30 V N 0.070 119.874 119.914 -0.183 0.000 2.287 30 V HA -0.346 3.775 4.120 0.001 0.000 0.248 30 V C 2.632 178.377 176.094 -0.582 0.000 1.053 30 V CA 2.392 64.506 62.300 -0.310 0.000 1.027 30 V CB -0.895 30.767 31.823 -0.269 0.000 0.646 30 V HN 0.667 nan 8.190 nan 0.000 0.447 31 Q N -0.307 119.185 119.800 -0.512 0.000 2.224 31 Q HA -0.130 4.210 4.340 0.001 0.000 0.203 31 Q C 1.688 177.541 176.000 -0.246 0.000 0.970 31 Q CA 1.124 56.620 55.803 -0.512 0.000 0.865 31 Q CB -0.173 28.471 28.738 -0.156 0.000 0.922 31 Q HN 0.578 nan 8.270 nan 0.000 0.445 32 N N -0.478 118.120 118.700 -0.170 0.000 2.383 32 N HA 0.030 4.771 4.740 0.001 0.000 0.192 32 N C 0.436 175.900 175.510 -0.077 0.000 1.141 32 N CA 0.828 53.827 53.050 -0.085 0.000 0.851 32 N CB 0.908 39.360 38.487 -0.059 0.000 0.976 32 N HN 0.359 nan 8.380 nan 0.000 0.465 33 G N 1.180 109.906 108.800 -0.124 0.000 2.198 33 G HA2 -0.266 3.695 3.960 0.001 0.000 0.260 33 G HA3 -0.266 3.695 3.960 0.001 0.000 0.260 33 G C 0.777 175.646 174.900 -0.052 0.000 1.025 33 G CA 0.148 45.203 45.100 -0.074 0.000 0.769 33 G HN 0.298 nan 8.290 nan 0.000 0.507 34 Q N -1.259 118.501 119.800 -0.066 0.000 2.356 34 Q HA 0.312 4.653 4.340 0.001 0.000 0.205 34 Q C 0.848 176.825 176.000 -0.038 0.000 0.901 34 Q CA 0.439 56.216 55.803 -0.043 0.000 0.938 34 Q CB 1.156 29.869 28.738 -0.042 0.000 1.081 34 Q HN 0.499 nan 8.270 nan 0.000 0.517 35 V N 1.309 121.191 119.914 -0.053 0.000 2.540 35 V HA 0.247 4.368 4.120 0.001 0.000 0.302 35 V C 0.640 176.718 176.094 -0.027 0.000 1.035 35 V CA -0.136 62.140 62.300 -0.040 0.000 0.873 35 V CB 1.946 33.737 31.823 -0.054 0.000 0.992 35 V HN 0.209 nan 8.190 nan 0.000 0.428 36 T N 1.596 116.148 114.554 -0.004 0.000 3.044 36 T HA 0.461 4.812 4.350 0.001 0.000 0.260 36 T C -0.278 174.429 174.700 0.012 0.000 1.019 36 T CA -0.048 62.058 62.100 0.009 0.000 0.921 36 T CB 0.294 69.175 68.868 0.022 0.000 1.053 36 T HN 0.339 nan 8.240 nan 0.000 0.533 37 L N 0.841 122.068 121.223 0.007 0.000 2.549 37 L HA 0.707 5.048 4.340 0.001 0.000 0.259 37 L C -1.954 174.912 176.870 -0.006 0.000 0.934 37 L CA -0.890 53.951 54.840 0.002 0.000 0.865 37 L CB 2.265 44.331 42.059 0.011 0.000 1.352 37 L HN -0.055 nan 8.230 nan 0.000 0.410 38 V N 5.730 125.636 119.914 -0.013 0.000 2.495 38 V HA 0.553 4.673 4.120 0.001 0.000 0.298 38 V C -0.121 175.957 176.094 -0.026 0.000 1.031 38 V CA -0.346 61.945 62.300 -0.015 0.000 0.871 38 V CB 1.704 33.519 31.823 -0.012 0.000 0.988 38 V HN 0.621 nan 8.190 nan 0.000 0.432 39 I N 5.841 126.399 120.570 -0.020 0.000 2.339 39 I HA 0.448 4.619 4.170 0.001 0.000 0.290 39 I C -0.619 175.492 176.117 -0.010 0.000 0.994 39 I CA -0.301 60.979 61.300 -0.034 0.000 1.191 39 I CB 1.466 39.455 38.000 -0.019 0.000 1.343 39 I HN 0.336 nan 8.210 nan 0.000 0.458 40 L N 5.112 126.323 121.223 -0.020 0.000 2.322 40 L HA 0.383 4.723 4.340 0.001 0.000 0.281 40 L C 0.447 177.324 176.870 0.011 0.000 1.014 40 L CA -0.493 54.347 54.840 -0.000 0.000 0.815 40 L CB 1.939 43.995 42.059 -0.006 0.000 1.247 40 L HN 0.557 nan 8.230 nan 0.000 0.421 41 S N 1.025 116.745 115.700 0.033 0.000 2.560 41 S HA 0.008 4.478 4.470 0.001 0.000 0.284 41 S C 1.307 175.926 174.600 0.032 0.000 1.327 41 S CA -0.373 57.856 58.200 0.049 0.000 1.055 41 S CB 0.941 64.173 63.200 0.052 0.000 0.868 41 S HN 0.688 nan 8.310 nan 0.000 0.506 42 S N 2.581 118.303 115.700 0.038 0.000 2.419 42 S HA -0.143 4.327 4.470 0.001 0.000 0.235 42 S C 1.070 175.682 174.600 0.021 0.000 1.019 42 S CA 1.554 59.769 58.200 0.024 0.000 0.982 42 S CB -0.431 62.788 63.200 0.032 0.000 0.789 42 S HN 0.953 nan 8.310 nan 0.000 0.490 43 D N 0.969 121.385 120.400 0.028 0.000 2.358 43 D HA 0.374 5.015 4.640 0.001 0.000 0.224 43 D C 0.295 176.608 176.300 0.021 0.000 1.123 43 D CA -0.150 53.864 54.000 0.023 0.000 0.833 43 D CB -0.298 40.517 40.800 0.026 0.000 0.946 43 D HN 0.252 nan 8.370 nan 0.000 0.505 44 A N 0.419 123.251 122.820 0.020 0.000 2.498 44 A HA 0.528 4.849 4.320 0.001 0.000 0.239 44 A C 1.153 178.745 177.584 0.014 0.000 1.068 44 A CA -0.021 52.028 52.037 0.020 0.000 0.766 44 A CB -0.017 18.994 19.000 0.018 0.000 1.003 44 A HN 0.327 nan 8.150 nan 0.000 0.497 45 G N 0.428 109.242 108.800 0.023 0.000 2.484 45 G HA2 0.279 4.240 3.960 0.001 0.000 0.235 45 G HA3 0.279 4.240 3.960 0.001 0.000 0.235 45 G C 0.835 175.729 174.900 -0.009 0.000 1.282 45 G CA 0.118 45.231 45.100 0.022 0.000 0.857 45 G HN 0.853 nan 8.290 nan 0.000 0.571 46 I N 0.704 121.227 120.570 -0.078 0.000 2.361 46 I HA -0.118 4.052 4.170 0.001 0.000 0.251 46 I C 2.324 178.338 176.117 -0.173 0.000 1.133 46 I CA 1.609 62.818 61.300 -0.153 0.000 1.413 46 I CB -0.385 37.480 38.000 -0.224 0.000 1.073 46 I HN 0.665 nan 8.210 nan 0.000 0.424 47 H N -1.135 117.939 119.070 0.006 0.000 2.389 47 H HA -0.076 4.481 4.556 0.001 0.000 0.299 47 H C 2.155 177.487 175.328 0.007 0.000 1.081 47 H CA 1.791 57.843 56.048 0.007 0.000 1.345 47 H CB -0.391 29.375 29.762 0.007 0.000 1.393 47 H HN 0.252 nan 8.280 nan 0.000 0.520 48 T N 0.678 115.299 114.554 0.110 0.000 2.708 48 T HA -0.130 4.220 4.350 0.001 0.000 0.266 48 T C 1.766 176.488 174.700 0.037 0.000 1.037 48 T CA 1.293 63.431 62.100 0.063 0.000 1.146 48 T CB -0.065 68.832 68.868 0.048 0.000 0.865 48 T HN 0.327 nan 8.240 nan 0.000 0.435 49 K N 0.961 121.372 120.400 0.018 0.000 2.032 49 K HA -0.126 4.195 4.320 0.001 0.000 0.209 49 K C 2.400 179.005 176.600 0.008 0.000 1.048 49 K CA 1.360 57.649 56.287 0.003 0.000 0.927 49 K CB -0.144 32.348 32.500 -0.015 0.000 0.712 49 K HN 0.247 nan 8.250 nan 0.000 0.441 50 K N 1.672 122.077 120.400 0.008 0.000 2.057 50 K HA -0.207 4.113 4.320 0.001 0.000 0.207 50 K C 2.139 178.760 176.600 0.035 0.000 1.049 50 K CA 1.578 57.876 56.287 0.018 0.000 0.931 50 K CB 0.023 32.536 32.500 0.021 0.000 0.714 50 K HN -0.035 nan 8.250 nan 0.000 0.440 51 K N 0.233 120.663 120.400 0.049 0.000 2.026 51 K HA -0.151 4.170 4.320 0.001 0.000 0.208 51 K C 1.995 178.620 176.600 0.041 0.000 1.048 51 K CA 1.391 57.707 56.287 0.049 0.000 0.929 51 K CB -0.040 32.492 32.500 0.052 0.000 0.713 51 K HN 0.062 nan 8.250 nan 0.000 0.439 52 L N 0.991 122.234 121.223 0.033 0.000 2.156 52 L HA -0.071 4.269 4.340 0.001 0.000 0.208 52 L C 2.090 178.978 176.870 0.030 0.000 1.095 52 L CA 1.188 56.045 54.840 0.028 0.000 0.770 52 L CB -0.333 41.736 42.059 0.017 0.000 0.914 52 L HN 0.187 nan 8.230 nan 0.000 0.439 53 L N -1.079 120.158 121.223 0.023 0.000 2.093 53 L HA -0.175 4.166 4.340 0.001 0.000 0.208 53 L C 2.157 179.043 176.870 0.028 0.000 1.085 53 L CA 0.858 55.709 54.840 0.019 0.000 0.755 53 L CB -0.512 41.551 42.059 0.007 0.000 0.904 53 L HN 0.240 nan 8.230 nan 0.000 0.435 54 D N 0.049 120.468 120.400 0.032 0.000 2.084 54 D HA -0.155 4.485 4.640 0.001 0.000 0.194 54 D C 2.239 178.572 176.300 0.055 0.000 0.990 54 D CA 1.085 55.106 54.000 0.034 0.000 0.826 54 D CB 0.005 40.825 40.800 0.034 0.000 0.971 54 D HN 0.106 nan 8.370 nan 0.000 0.453 55 K N 0.339 120.787 120.400 0.079 0.000 2.026 55 K HA -0.064 4.257 4.320 0.001 0.000 0.208 55 K C 2.420 179.146 176.600 0.210 0.000 1.048 55 K CA 0.596 56.971 56.287 0.147 0.000 0.929 55 K CB -0.836 31.741 32.500 0.127 0.000 0.713 55 K HN 0.232 nan 8.250 nan 0.000 0.439 56 C N 0.345 119.722 119.300 0.129 0.000 2.435 56 C HA -0.020 4.440 4.460 0.001 0.000 0.279 56 C C 2.740 177.795 174.990 0.109 0.000 1.321 56 C CA 0.607 59.699 59.018 0.124 0.000 1.752 56 C CB -1.307 26.468 27.740 0.058 0.000 1.959 56 C HN 0.623 nan 8.230 nan 0.000 0.500 57 G N 0.762 109.603 108.800 0.068 0.000 2.446 57 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 57 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 57 G C 1.791 176.703 174.900 0.020 0.000 1.168 57 G CA 1.352 46.474 45.100 0.036 0.000 0.771 57 G HN 0.553 nan 8.290 nan 0.000 0.551 58 S N -0.122 115.582 115.700 0.007 0.000 2.368 58 S HA -0.093 4.377 4.470 0.001 0.000 0.225 58 S C 1.952 176.448 174.600 -0.173 0.000 1.030 58 S CA 1.091 59.228 58.200 -0.105 0.000 0.999 58 S CB -0.369 62.727 63.200 -0.174 0.000 0.844 58 S HN 0.506 nan 8.310 nan 0.000 0.459 59 Y N 1.079 121.379 120.300 -0.001 0.000 2.490 59 Y HA 0.195 4.746 4.550 0.001 0.000 0.281 59 Y C 0.823 176.723 175.900 -0.001 0.000 1.174 59 Y CA -0.101 57.999 58.100 -0.000 0.000 1.295 59 Y CB -0.396 38.065 38.460 0.000 0.000 1.062 59 Y HN 0.188 nan 8.280 nan 0.000 0.522 60 Q N 0.314 120.178 119.800 0.107 0.000 2.463 60 Q HA -0.196 4.145 4.340 0.001 0.000 0.299 60 Q C -1.021 175.021 176.000 0.069 0.000 1.353 60 Q CA 0.163 56.005 55.803 0.064 0.000 0.828 60 Q CB -1.439 27.322 28.738 0.038 0.000 1.157 60 Q HN 0.242 nan 8.270 nan 0.000 0.436 61 I N 1.741 122.359 120.570 0.080 0.000 2.336 61 I HA 0.307 4.478 4.170 0.001 0.000 0.292 61 I C -1.582 174.551 176.117 0.028 0.000 0.991 61 I CA -2.415 58.915 61.300 0.050 0.000 1.227 61 I CB 0.630 38.657 38.000 0.044 0.000 1.366 61 I HN -0.038 nan 8.210 nan 0.000 0.466 62 P HA 0.126 nan 4.420 nan 0.000 0.268 62 P C -0.644 176.649 177.300 -0.011 0.000 1.205 62 P CA -0.005 63.093 63.100 -0.003 0.000 0.771 62 P CB 1.101 32.794 31.700 -0.011 0.000 0.858 63 V N 4.292 124.194 119.914 -0.019 0.000 2.531 63 V HA 0.327 4.448 4.120 0.001 0.000 0.301 63 V C 0.127 176.190 176.094 -0.052 0.000 1.034 63 V CA -0.642 61.641 62.300 -0.028 0.000 0.865 63 V CB 1.944 33.758 31.823 -0.015 0.000 0.995 63 V HN 0.433 nan 8.190 nan 0.000 0.424 64 K N 3.377 123.731 120.400 -0.077 0.000 2.221 64 K HA 0.672 4.993 4.320 0.001 0.000 0.258 64 K C -0.970 175.566 176.600 -0.106 0.000 0.944 64 K CA -0.686 55.531 56.287 -0.118 0.000 0.823 64 K CB 2.517 34.898 32.500 -0.199 0.000 1.113 64 K HN 0.392 nan 8.250 nan 0.000 0.431 65 V N 3.397 123.254 119.914 -0.096 0.000 2.334 65 V HA 0.401 4.521 4.120 0.001 0.000 0.281 65 V C -0.164 175.884 176.094 -0.078 0.000 1.016 65 V CA -0.789 61.472 62.300 -0.066 0.000 0.832 65 V CB 1.137 32.938 31.823 -0.038 0.000 0.999 65 V HN 0.579 nan 8.190 nan 0.000 0.439 66 V N 1.850 121.724 119.914 -0.066 0.000 3.147 66 V HA 1.079 5.199 4.120 0.001 0.000 0.306 66 V C 0.419 176.586 176.094 0.122 0.000 1.209 66 V CA -0.022 62.256 62.300 -0.037 0.000 1.023 66 V CB 1.071 32.714 31.823 -0.300 0.000 1.059 66 V HN 1.408 nan 8.190 nan 0.000 0.435 67 G N 2.609 111.543 108.800 0.223 0.000 2.564 67 G HA2 -0.091 3.869 3.960 0.001 0.000 0.273 67 G HA3 -0.091 3.869 3.960 0.001 0.000 0.273 67 G C -0.373 174.610 174.900 0.138 0.000 1.242 67 G CA 1.008 46.259 45.100 0.251 0.000 0.951 67 G HN 2.517 nan 8.290 nan 0.000 0.564 68 N N -1.804 116.967 118.700 0.119 0.000 2.853 68 N HA 0.546 5.287 4.740 0.001 0.000 0.258 68 N C 0.972 176.526 175.510 0.074 0.000 1.444 68 N CA 0.012 53.108 53.050 0.077 0.000 0.837 68 N CB 0.597 39.117 38.487 0.055 0.000 1.489 68 N HN 0.946 nan 8.380 nan 0.000 0.529 69 R N -1.072 119.462 120.500 0.056 0.000 2.148 69 R HA 0.038 4.379 4.340 0.001 0.000 0.227 69 R C -0.168 176.162 176.300 0.050 0.000 1.103 69 R CA 0.657 56.789 56.100 0.053 0.000 0.983 69 R CB -0.415 29.912 30.300 0.044 0.000 0.874 69 R HN 0.562 nan 8.270 nan 0.000 0.451 73 G N 0.714 109.535 108.800 0.034 0.000 2.446 73 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 73 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 73 G C 1.368 176.271 174.900 0.004 0.000 1.168 73 G CA 1.395 46.508 45.100 0.022 0.000 0.771 73 G HN 0.237 nan 8.290 nan 0.000 0.551 74 R N 0.579 121.084 120.500 0.008 0.000 2.115 74 R HA 0.090 4.431 4.340 0.001 0.000 0.230 74 R C 2.795 179.078 176.300 -0.028 0.000 1.111 74 R CA 1.282 57.380 56.100 -0.005 0.000 0.976 74 R CB -0.330 29.970 30.300 -0.001 0.000 0.870 74 R HN 0.296 nan 8.270 nan 0.000 0.445 75 A N 1.339 124.135 122.820 -0.040 0.000 1.972 75 A HA -0.110 4.211 4.320 0.001 0.000 0.219 75 A C 1.922 179.484 177.584 -0.037 0.000 1.169 75 A CA 1.468 53.471 52.037 -0.055 0.000 0.635 75 A CB -0.464 18.491 19.000 -0.075 0.000 0.810 75 A HN 0.595 nan 8.150 nan 0.000 0.446 76 I N -5.251 115.302 120.570 -0.028 0.000 3.914 76 I HA 0.546 4.717 4.170 0.001 0.000 0.333 76 I C 0.950 177.039 176.117 -0.046 0.000 1.449 76 I CA 0.405 61.684 61.300 -0.035 0.000 1.135 76 I CB -0.017 37.965 38.000 -0.030 0.000 1.073 76 I HN 0.300 nan 8.210 nan 0.000 0.401 77 G N 1.584 110.357 108.800 -0.046 0.000 2.160 77 G HA2 -0.213 3.748 3.960 0.001 0.000 0.244 77 G HA3 -0.213 3.748 3.960 0.001 0.000 0.244 77 G C 0.019 174.858 174.900 -0.100 0.000 1.022 77 G CA 0.133 45.198 45.100 -0.059 0.000 0.741 77 G HN 0.419 nan 8.290 nan 0.000 0.508 78 K N -1.580 118.760 120.400 -0.100 0.000 2.331 78 K HA 0.590 4.910 4.320 0.001 0.000 0.238 78 K C 0.989 177.518 176.600 -0.120 0.000 1.058 78 K CA -0.683 55.500 56.287 -0.174 0.000 0.871 78 K CB 0.595 33.032 32.500 -0.105 0.000 1.292 78 K HN 0.254 nan 8.250 nan 0.000 0.470 79 H N 0.524 119.592 119.070 -0.004 0.000 2.306 79 H HA 0.108 4.664 4.556 0.001 0.000 0.307 79 H C -0.218 175.110 175.328 0.001 0.000 1.061 79 H CA 0.793 56.839 56.048 -0.003 0.000 1.359 79 H CB 0.565 30.326 29.762 -0.002 0.000 1.407 79 H HN 0.380 nan 8.280 nan 0.000 0.517 80 E N 0.483 120.760 120.200 0.130 0.000 2.308 80 E HA 0.417 4.767 4.350 0.001 0.000 0.275 80 E C -0.850 175.779 176.600 0.049 0.000 0.890 80 E CA -0.835 55.611 56.400 0.076 0.000 0.754 80 E CB 2.658 32.399 29.700 0.070 0.000 1.207 80 E HN 0.068 nan 8.360 nan 0.000 0.426 81 R N 1.487 122.013 120.500 0.042 0.000 2.673 81 R HA 0.407 4.748 4.340 0.001 0.000 0.281 81 R C -0.041 176.283 176.300 0.041 0.000 0.991 81 R CA -0.615 55.505 56.100 0.035 0.000 0.896 81 R CB 1.887 32.203 30.300 0.027 0.000 1.201 81 R HN 0.394 nan 8.270 nan 0.000 0.457 82 V N 0.450 120.384 119.914 0.034 0.000 3.307 82 V HA 0.209 4.330 4.120 0.001 0.000 0.244 82 V C 0.244 176.355 176.094 0.029 0.000 1.196 82 V CA 0.457 62.777 62.300 0.034 0.000 1.132 82 V CB 1.002 32.843 31.823 0.029 0.000 0.875 82 V HN 0.361 nan 8.190 nan 0.000 0.468 83 V N 1.976 121.904 119.914 0.023 0.000 2.525 83 V HA 0.533 4.654 4.120 0.001 0.000 0.299 83 V C -0.865 175.236 176.094 0.012 0.000 1.034 83 V CA -0.367 61.943 62.300 0.016 0.000 0.863 83 V CB 2.163 33.992 31.823 0.011 0.000 0.999 83 V HN 0.175 nan 8.190 nan 0.000 0.423 84 I N 3.509 124.087 120.570 0.013 0.000 2.465 84 I HA 0.714 4.884 4.170 0.001 0.000 0.291 84 I C 0.573 176.689 176.117 -0.002 0.000 1.014 84 I CA -0.458 60.847 61.300 0.008 0.000 1.093 84 I CB 2.233 40.249 38.000 0.026 0.000 1.267 84 I HN 0.719 nan 8.210 nan 0.000 0.431 85 G N 5.298 114.091 108.800 -0.012 0.000 2.416 85 G HA2 0.591 4.552 3.960 0.001 0.000 0.324 85 G HA3 0.591 4.552 3.960 0.001 0.000 0.324 85 G C -0.867 174.020 174.900 -0.022 0.000 1.194 85 G CA -0.380 44.709 45.100 -0.019 0.000 0.922 85 G HN 0.321 nan 8.290 nan 0.000 0.467 86 V N 2.799 122.706 119.914 -0.012 0.000 2.383 86 V HA 0.257 4.378 4.120 0.001 0.000 0.275 86 V C 0.767 176.859 176.094 -0.004 0.000 1.036 86 V CA -0.489 61.805 62.300 -0.010 0.000 0.889 86 V CB 1.513 33.352 31.823 0.027 0.000 0.985 86 V HN 0.859 nan 8.190 nan 0.000 0.459 87 K N 1.930 122.320 120.400 -0.017 0.000 2.393 87 K HA 0.136 4.457 4.320 0.001 0.000 0.193 87 K C -0.017 176.598 176.600 0.024 0.000 1.026 87 K CA 0.149 56.432 56.287 -0.007 0.000 1.064 87 K CB 0.405 32.891 32.500 -0.023 0.000 0.833 87 K HN 0.746 nan 8.250 nan 0.000 0.521 88 D N -0.296 120.142 120.400 0.063 0.000 2.344 88 D HA 0.266 4.906 4.640 0.001 0.000 0.239 88 D C 0.641 177.027 176.300 0.144 0.000 1.064 88 D CA -0.300 53.778 54.000 0.130 0.000 0.829 88 D CB 1.545 42.496 40.800 0.253 0.000 1.129 88 D HN 0.028 nan 8.370 nan 0.000 0.506 89 A N 3.187 126.062 122.820 0.092 0.000 1.940 89 A HA -0.040 4.280 4.320 0.001 0.000 0.219 89 A C 2.037 179.660 177.584 0.065 0.000 1.176 89 A CA 1.794 53.871 52.037 0.066 0.000 0.631 89 A CB -0.983 18.041 19.000 0.040 0.000 0.814 89 A HN 0.680 nan 8.150 nan 0.000 0.446 90 G N -1.290 107.546 108.800 0.060 0.000 2.421 90 G HA2 -0.163 3.798 3.960 0.001 0.000 0.216 90 G HA3 -0.163 3.798 3.960 0.001 0.000 0.216 90 G C 1.370 176.252 174.900 -0.030 0.000 1.171 90 G CA 1.058 46.151 45.100 -0.013 0.000 0.775 90 G HN 0.416 nan 8.290 nan 0.000 0.543 91 F N 1.740 121.699 119.950 0.015 0.000 2.134 91 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 91 F C 3.162 178.974 175.800 0.020 0.000 1.097 91 F CA 1.581 59.594 58.000 0.022 0.000 1.264 91 F CB -0.296 38.718 39.000 0.023 0.000 1.001 91 F HN 0.083 nan 8.300 nan 0.000 0.479 92 S N -0.252 115.566 115.700 0.197 0.000 2.359 92 S HA -0.214 4.257 4.470 0.001 0.000 0.224 92 S C 2.021 176.658 174.600 0.062 0.000 1.035 92 S CA 1.283 59.546 58.200 0.106 0.000 1.018 92 S CB -0.214 63.028 63.200 0.070 0.000 0.876 92 S HN 0.181 nan 8.310 nan 0.000 0.448 93 R N 1.449 121.974 120.500 0.043 0.000 2.092 93 R HA 0.121 4.461 4.340 0.001 0.000 0.231 93 R C 2.198 178.504 176.300 0.010 0.000 1.119 93 R CA 1.127 57.236 56.100 0.016 0.000 0.970 93 R CB -0.584 29.719 30.300 0.004 0.000 0.864 93 R HN 0.203 nan 8.270 nan 0.000 0.440 94 K N 0.547 120.953 120.400 0.009 0.000 2.062 94 K HA 0.067 4.388 4.320 0.001 0.000 0.205 94 K C 1.816 178.447 176.600 0.051 0.000 1.051 94 K CA 1.103 57.395 56.287 0.008 0.000 0.941 94 K CB -0.314 32.161 32.500 -0.041 0.000 0.719 94 K HN 0.079 nan 8.250 nan 0.000 0.440 95 L N 0.073 121.351 121.223 0.091 0.000 2.046 95 L HA -0.163 4.177 4.340 0.001 0.000 0.208 95 L C 2.423 179.295 176.870 0.004 0.000 1.077 95 L CA 1.444 56.347 54.840 0.105 0.000 0.747 95 L CB -0.618 41.526 42.059 0.142 0.000 0.896 95 L HN 0.255 nan 8.230 nan 0.000 0.432 96 A N -0.107 122.707 122.820 -0.011 0.000 1.902 96 A HA -0.177 4.144 4.320 0.001 0.000 0.217 96 A C 2.530 180.086 177.584 -0.047 0.000 1.181 96 A CA 1.739 53.745 52.037 -0.051 0.000 0.623 96 A CB -0.767 18.215 19.000 -0.031 0.000 0.818 96 A HN 0.404 nan 8.150 nan 0.000 0.443 97 A N -0.339 122.471 122.820 -0.016 0.000 1.902 97 A HA -0.053 4.267 4.320 0.001 0.000 0.217 97 A C 2.188 179.772 177.584 -0.000 0.000 1.181 97 A CA 1.546 53.578 52.037 -0.008 0.000 0.623 97 A CB -0.586 18.415 19.000 0.001 0.000 0.818 97 A HN 0.476 nan 8.150 nan 0.000 0.443 98 L N -0.791 120.445 121.223 0.022 0.000 2.056 98 L HA -0.146 4.195 4.340 0.001 0.000 0.207 98 L C 2.474 179.351 176.870 0.012 0.000 1.078 98 L CA 1.218 56.099 54.840 0.069 0.000 0.749 98 L CB -0.454 41.708 42.059 0.172 0.000 0.901 98 L HN 0.364 nan 8.230 nan 0.000 0.433 99 I N -0.188 120.296 120.570 -0.143 0.000 2.226 99 I HA -0.280 3.890 4.170 0.001 0.000 0.245 99 I C 1.712 177.739 176.117 -0.148 0.000 1.100 99 I CA 1.182 62.297 61.300 -0.309 0.000 1.374 99 I CB -0.299 37.400 38.000 -0.502 0.000 1.057 99 I HN 0.244 nan 8.210 nan 0.000 0.413 100 D N 0.456 120.800 120.400 -0.094 0.000 2.347 100 D HA -0.052 4.589 4.640 0.001 0.000 0.215 100 D C 1.068 177.352 176.300 -0.026 0.000 0.976 100 D CA 0.416 54.382 54.000 -0.056 0.000 0.884 100 D CB -0.035 40.738 40.800 -0.045 0.000 0.915 100 D HN 0.433 nan 8.370 nan 0.000 0.526 101 E N 0.000 120.194 120.200 -0.010 0.000 2.725 101 E HA 0.000 4.351 4.350 0.001 0.000 0.291 101 E CA 0.000 56.407 56.400 0.011 0.000 0.976 101 E CB 0.000 29.717 29.700 0.028 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440