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 1a5k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 I N 6.435 126.996 120.570 -0.016 0.000 2.468 2 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 2 I C -2.206 173.901 176.117 -0.017 0.000 1.039 2 I CA -1.698 59.590 61.300 -0.020 0.000 1.074 2 I CB 2.457 40.440 38.000 -0.029 0.000 1.228 2 I HN 0.419 nan 8.210 nan 0.000 0.436 3 P HA 0.026 nan 4.420 nan 0.000 0.261 3 P C 0.883 178.174 177.300 -0.015 0.000 1.183 3 P CA 0.751 63.845 63.100 -0.010 0.000 0.761 3 P CB 0.487 32.181 31.700 -0.011 0.000 0.785 4 G N 1.934 110.738 108.800 0.006 0.000 2.187 4 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 4 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 4 G C 0.176 175.080 174.900 0.006 0.000 1.000 4 G CA 0.376 45.488 45.100 0.020 0.000 0.718 4 G HN 0.719 nan 8.290 nan 0.000 0.519 5 E N -0.226 119.976 120.200 0.003 0.000 2.415 5 E HA 0.376 4.726 4.350 -0.000 0.000 0.262 5 E C -0.265 176.433 176.600 0.163 0.000 1.038 5 E CA -0.511 55.885 56.400 -0.006 0.000 0.921 5 E CB 0.689 30.390 29.700 0.001 0.000 0.950 5 E HN 0.257 nan 8.360 nan 0.000 0.438 6 Y N 0.474 120.800 120.300 0.044 0.000 2.354 6 Y HA 0.238 4.788 4.550 -0.000 0.000 0.322 6 Y C 0.042 176.017 175.900 0.125 0.000 1.253 6 Y CA -0.938 57.202 58.100 0.067 0.000 1.272 6 Y CB 1.069 39.559 38.460 0.049 0.000 1.255 6 Y HN 0.677 nan 8.280 nan 0.000 0.500 7 H N 0.994 120.164 119.070 0.166 0.000 2.488 7 H HA 0.454 5.010 4.556 -0.000 0.000 0.237 7 H C -1.660 173.698 175.328 0.049 0.000 1.395 7 H CA -0.444 55.656 56.048 0.086 0.000 1.491 7 H CB 0.372 30.166 29.762 0.054 0.000 1.567 7 H HN 0.390 nan 8.280 nan 0.000 0.508 8 V N 4.988 124.958 119.914 0.094 0.000 2.521 8 V HA -0.013 4.107 4.120 -0.000 0.000 0.286 8 V C 0.453 176.493 176.094 -0.091 0.000 1.034 8 V CA -0.174 62.112 62.300 -0.023 0.000 1.045 8 V CB 0.556 32.403 31.823 0.040 0.000 0.974 8 V HN 0.640 nan 8.190 nan 0.000 0.480 9 K N 7.140 127.449 120.400 -0.152 0.000 2.298 9 K HA 0.450 4.770 4.320 -0.000 0.000 0.280 9 K C -2.212 174.354 176.600 -0.057 0.000 1.032 9 K CA -1.205 54.998 56.287 -0.141 0.000 0.958 9 K CB 0.348 32.761 32.500 -0.145 0.000 0.978 9 K HN 0.495 nan 8.250 nan 0.000 0.472 10 P HA 0.226 nan 4.420 nan 0.000 0.269 10 P C 0.085 177.378 177.300 -0.012 0.000 1.215 10 P CA 0.036 63.132 63.100 -0.006 0.000 0.780 10 P CB 0.954 32.658 31.700 0.007 0.000 0.898 11 G N 0.844 109.641 108.800 -0.005 0.000 2.320 11 G HA2 0.152 4.112 3.960 -0.000 0.000 0.274 11 G HA3 0.152 4.112 3.960 -0.000 0.000 0.274 11 G C -1.982 172.916 174.900 -0.004 0.000 1.324 11 G CA -0.722 44.374 45.100 -0.007 0.000 0.957 11 G HN 0.599 nan 8.290 nan 0.000 0.481 12 Q N -1.045 118.751 119.800 -0.005 0.000 2.495 12 Q HA 0.682 5.022 4.340 -0.000 0.000 0.287 12 Q C -0.993 175.004 176.000 -0.005 0.000 1.078 12 Q CA -1.040 54.761 55.803 -0.003 0.000 0.793 12 Q CB 2.704 31.441 28.738 -0.002 0.000 1.459 12 Q HN 0.480 nan 8.270 nan 0.000 0.422 13 I N 1.234 121.803 120.570 -0.002 0.000 2.406 13 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 13 I C -0.452 175.666 176.117 0.001 0.000 0.999 13 I CA -0.594 60.705 61.300 -0.001 0.000 1.124 13 I CB 1.380 39.380 38.000 0.001 0.000 1.289 13 I HN 0.656 nan 8.210 nan 0.000 0.441 14 A N 7.974 130.795 122.820 0.001 0.000 2.276 14 A HA 0.694 5.014 4.320 -0.000 0.000 0.300 14 A C -0.261 177.327 177.584 0.006 0.000 1.235 14 A CA -0.404 51.634 52.037 0.002 0.000 0.867 14 A CB 0.363 19.363 19.000 0.000 0.000 1.137 14 A HN 0.695 nan 8.150 nan 0.000 0.527 15 L N 1.830 123.058 121.223 0.008 0.000 2.360 15 L HA 0.349 4.689 4.340 -0.000 0.000 0.271 15 L C 0.378 177.256 176.870 0.012 0.000 1.057 15 L CA -0.758 54.091 54.840 0.015 0.000 0.803 15 L CB 0.709 42.779 42.059 0.019 0.000 1.207 15 L HN 0.936 nan 8.230 nan 0.000 0.445 16 N N -0.330 118.382 118.700 0.020 0.000 2.707 16 N HA -0.190 4.550 4.740 -0.000 0.000 0.253 16 N C -0.283 175.233 175.510 0.010 0.000 0.998 16 N CA 0.682 53.742 53.050 0.017 0.000 0.751 16 N CB -1.146 37.347 38.487 0.009 0.000 0.920 16 N HN 0.849 nan 8.380 nan 0.000 0.539 17 T N -2.807 111.753 114.554 0.010 0.000 2.919 17 T HA 0.459 4.809 4.350 -0.000 0.000 0.302 17 T C 1.458 176.162 174.700 0.007 0.000 1.031 17 T CA -0.003 62.101 62.100 0.007 0.000 1.127 17 T CB 1.740 70.611 68.868 0.005 0.000 0.952 17 T HN 0.805 nan 8.240 nan 0.000 0.540 18 G N 2.067 110.870 108.800 0.006 0.000 2.147 18 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 18 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 18 G C -0.004 174.900 174.900 0.006 0.000 1.005 18 G CA 0.020 45.124 45.100 0.006 0.000 0.713 18 G HN 0.962 nan 8.290 nan 0.000 0.515 19 R N -0.348 120.156 120.500 0.006 0.000 2.750 19 R HA 0.726 5.066 4.340 -0.000 0.000 0.281 19 R C 0.512 176.821 176.300 0.015 0.000 0.972 19 R CA -0.259 55.842 56.100 0.003 0.000 0.912 19 R CB 1.615 31.913 30.300 -0.005 0.000 1.187 19 R HN 0.613 nan 8.270 nan 0.000 0.464 20 A N 1.467 124.298 122.820 0.019 0.000 2.540 20 A HA 0.295 4.615 4.320 -0.000 0.000 0.239 20 A C 0.193 177.868 177.584 0.153 0.000 1.061 20 A CA 0.336 52.416 52.037 0.072 0.000 0.758 20 A CB -0.020 19.027 19.000 0.079 0.000 0.991 20 A HN 0.754 nan 8.150 nan 0.000 0.502 21 T N -1.611 113.034 114.554 0.153 0.000 2.865 21 T HA 0.704 5.054 4.350 -0.000 0.000 0.294 21 T C -0.433 174.281 174.700 0.024 0.000 1.119 21 T CA -0.204 61.975 62.100 0.132 0.000 1.007 21 T CB 0.998 69.885 68.868 0.032 0.000 1.225 21 T HN 2.091 nan 8.240 nan 0.000 0.515 22 C N 0.259 119.486 119.300 -0.121 0.000 3.241 22 C HA 0.800 5.260 4.460 -0.000 0.000 0.348 22 C C -0.947 173.913 174.990 -0.217 0.000 1.180 22 C CA -1.092 57.804 59.018 -0.205 0.000 1.273 22 C CB 0.944 28.464 27.740 -0.366 0.000 1.620 22 C HN 1.190 nan 8.230 nan 0.000 0.510 23 R N 1.944 122.349 120.500 -0.159 0.000 2.474 23 R HA 0.846 5.186 4.340 -0.000 0.000 0.295 23 R C -1.081 175.137 176.300 -0.137 0.000 0.980 23 R CA -0.553 55.460 56.100 -0.145 0.000 0.934 23 R CB 1.950 32.193 30.300 -0.094 0.000 1.101 23 R HN 0.680 nan 8.270 nan 0.000 0.469 24 V N 2.648 122.474 119.914 -0.147 0.000 2.841 24 V HA 0.260 4.380 4.120 -0.000 0.000 0.310 24 V C -0.306 175.759 176.094 -0.048 0.000 1.090 24 V CA -0.967 61.279 62.300 -0.090 0.000 0.930 24 V CB 2.481 34.232 31.823 -0.120 0.000 1.014 24 V HN 0.450 nan 8.190 nan 0.000 0.425 25 V N 4.730 124.657 119.914 0.021 0.000 2.432 25 V HA 0.499 4.619 4.120 -0.000 0.000 0.275 25 V C -0.164 175.995 176.094 0.108 0.000 1.043 25 V CA -0.222 62.111 62.300 0.056 0.000 0.925 25 V CB 1.585 33.443 31.823 0.058 0.000 0.985 25 V HN 0.621 nan 8.190 nan 0.000 0.466 26 V N 4.556 124.546 119.914 0.125 0.000 2.680 26 V HA 0.558 4.677 4.120 -0.000 0.000 0.309 26 V C -0.331 175.859 176.094 0.160 0.000 1.052 26 V CA -0.696 61.681 62.300 0.128 0.000 0.908 26 V CB 2.022 33.838 31.823 -0.012 0.000 1.001 26 V HN 0.929 nan 8.190 nan 0.000 0.431 27 E N 2.764 123.054 120.200 0.150 0.000 2.256 27 E HA 0.341 4.691 4.350 -0.000 0.000 0.268 27 E C -1.096 175.615 176.600 0.185 0.000 0.877 27 E CA -0.772 55.739 56.400 0.185 0.000 0.757 27 E CB 1.574 31.419 29.700 0.243 0.000 1.183 27 E HN 0.682 nan 8.360 nan 0.000 0.418 28 N N 2.597 121.372 118.700 0.124 0.000 2.402 28 N HA 0.058 4.798 4.740 -0.000 0.000 0.252 28 N C -0.411 175.160 175.510 0.101 0.000 1.118 28 N CA 0.256 53.358 53.050 0.087 0.000 0.945 28 N CB 0.430 38.974 38.487 0.095 0.000 1.147 28 N HN 0.511 nan 8.380 nan 0.000 0.495 29 H N 0.820 119.884 119.070 -0.009 0.000 2.539 29 H HA 0.310 4.866 4.556 -0.000 0.000 0.269 29 H C 1.087 176.413 175.328 -0.004 0.000 0.980 29 H CA 0.212 56.258 56.048 -0.003 0.000 1.152 29 H CB 0.253 30.009 29.762 -0.010 0.000 1.407 29 H HN 0.552 nan 8.280 nan 0.000 0.564 30 G N -0.042 108.809 108.800 0.086 0.000 2.547 30 G HA2 0.121 4.081 3.960 -0.000 0.000 0.291 30 G HA3 0.121 4.081 3.960 -0.000 0.000 0.291 30 G C 0.263 175.181 174.900 0.029 0.000 1.211 30 G CA -0.261 44.868 45.100 0.048 0.000 0.950 30 G HN 0.358 nan 8.290 nan 0.000 0.504 31 D N -1.639 118.775 120.400 0.023 0.000 2.349 31 D HA 0.078 4.718 4.640 -0.000 0.000 0.214 31 D C 0.824 177.135 176.300 0.019 0.000 1.063 31 D CA -0.030 53.979 54.000 0.016 0.000 0.847 31 D CB 0.393 41.200 40.800 0.013 0.000 0.933 31 D HN 0.232 nan 8.370 nan 0.000 0.513 32 R N 0.666 121.180 120.500 0.023 0.000 2.750 32 R HA 0.483 4.823 4.340 -0.000 0.000 0.281 32 R C -2.596 173.726 176.300 0.036 0.000 0.972 32 R CA -1.947 54.168 56.100 0.025 0.000 0.912 32 R CB 2.095 32.407 30.300 0.020 0.000 1.187 32 R HN -0.027 nan 8.270 nan 0.000 0.464 33 P HA 0.110 nan 4.420 nan 0.000 0.269 33 P C -0.710 176.628 177.300 0.064 0.000 1.215 33 P CA 0.251 63.388 63.100 0.061 0.000 0.780 33 P CB 0.911 32.641 31.700 0.050 0.000 0.898 34 I N 1.194 121.827 120.570 0.105 0.000 2.534 34 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 34 I C -0.040 176.180 176.117 0.171 0.000 1.077 34 I CA -0.634 60.721 61.300 0.091 0.000 1.051 34 I CB 2.374 40.397 38.000 0.039 0.000 1.234 34 I HN 0.303 nan 8.210 nan 0.000 0.425 35 Q N 5.385 125.245 119.800 0.101 0.000 2.331 35 Q HA 0.627 4.967 4.340 -0.000 0.000 0.267 35 Q C -1.752 174.294 176.000 0.077 0.000 1.006 35 Q CA -0.606 55.265 55.803 0.113 0.000 0.818 35 Q CB 2.250 31.026 28.738 0.063 0.000 1.276 35 Q HN 0.520 nan 8.270 nan 0.000 0.450 36 V N 3.232 123.234 119.914 0.147 0.000 2.435 36 V HA 0.650 4.770 4.120 -0.000 0.000 0.290 36 V C 0.634 176.820 176.094 0.153 0.000 1.030 36 V CA -0.525 61.840 62.300 0.108 0.000 0.881 36 V CB 1.494 33.458 31.823 0.235 0.000 0.983 36 V HN 0.895 nan 8.190 nan 0.000 0.445 37 G N 2.069 110.966 108.800 0.162 0.000 2.507 37 G HA2 0.364 4.324 3.960 -0.000 0.000 0.271 37 G HA3 0.364 4.324 3.960 -0.000 0.000 0.271 37 G C 1.142 176.212 174.900 0.284 0.000 1.189 37 G CA 0.316 45.552 45.100 0.227 0.000 0.859 37 G HN 0.936 nan 8.290 nan 0.000 0.542 38 S N -0.079 115.779 115.700 0.263 0.000 2.383 38 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 38 S C 1.534 176.255 174.600 0.202 0.000 1.030 38 S CA 1.741 60.078 58.200 0.229 0.000 1.002 38 S CB -0.344 63.014 63.200 0.263 0.000 0.829 38 S HN 0.624 nan 8.310 nan 0.000 0.467 39 H N -0.876 118.370 119.070 0.293 0.000 2.542 39 H HA 0.411 4.967 4.556 -0.000 0.000 0.283 39 H C -0.490 175.150 175.328 0.519 0.000 1.059 39 H CA -0.734 55.544 56.048 0.383 0.000 1.162 39 H CB -0.208 29.746 29.762 0.319 0.000 1.539 39 H HN 0.529 nan 8.280 nan 0.000 0.543 40 Y N 1.526 122.083 120.300 0.429 0.000 2.359 40 Y HA 0.033 4.583 4.550 -0.000 0.000 0.330 40 Y C 0.681 176.706 175.900 0.209 0.000 1.143 40 Y CA -0.456 57.897 58.100 0.422 0.000 1.318 40 Y CB 0.277 38.941 38.460 0.340 0.000 1.234 40 Y HN 0.282 nan 8.280 nan 0.000 0.522 41 H N 7.521 126.172 119.070 -0.699 0.000 3.289 41 H HA -0.087 4.469 4.556 -0.000 0.000 0.248 41 H C 0.572 175.817 175.328 -0.138 0.000 1.175 41 H CA 0.120 55.832 56.048 -0.561 0.000 1.496 41 H CB 0.064 29.106 29.762 -1.200 0.000 1.571 41 H HN 0.960 nan 8.280 nan 0.000 0.495 42 F N 4.439 124.280 119.950 -0.182 0.000 2.115 42 F HA -0.284 4.243 4.527 -0.000 0.000 0.300 42 F C 2.403 178.172 175.800 -0.052 0.000 1.092 42 F CA 1.728 59.690 58.000 -0.065 0.000 1.245 42 F CB -0.329 38.595 39.000 -0.126 0.000 0.995 42 F HN 0.719 nan 8.300 nan 0.000 0.481 43 A N -0.820 121.820 122.820 -0.300 0.000 2.186 43 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 43 A C 1.626 179.073 177.584 -0.228 0.000 1.159 43 A CA 1.700 53.589 52.037 -0.246 0.000 0.680 43 A CB -0.664 18.108 19.000 -0.380 0.000 0.787 43 A HN 0.586 nan 8.150 nan 0.000 0.467 44 E N -0.174 119.895 120.200 -0.218 0.000 2.651 44 E HA 0.193 4.543 4.350 -0.000 0.000 0.208 44 E C 0.208 176.944 176.600 0.226 0.000 0.997 44 E CA -0.166 56.252 56.400 0.030 0.000 1.020 44 E CB 0.569 30.340 29.700 0.118 0.000 1.052 44 E HN 0.540 nan 8.360 nan 0.000 0.465 45 V N -0.825 119.150 119.914 0.102 0.000 3.611 45 V HA 0.113 4.233 4.120 -0.000 0.000 0.296 45 V C 0.740 176.802 176.094 -0.053 0.000 1.091 45 V CA -1.072 61.207 62.300 -0.035 0.000 1.103 45 V CB 0.461 32.041 31.823 -0.405 0.000 1.157 45 V HN 0.106 nan 8.190 nan 0.000 0.471 46 N N 1.819 120.453 118.700 -0.111 0.000 2.294 46 N HA 0.029 4.769 4.740 -0.000 0.000 0.263 46 N C -1.680 173.786 175.510 -0.073 0.000 1.281 46 N CA -0.776 52.231 53.050 -0.072 0.000 0.846 46 N CB 0.907 39.343 38.487 -0.085 0.000 1.061 46 N HN 0.507 nan 8.380 nan 0.000 0.478 47 P HA -0.092 nan 4.420 nan 0.000 0.222 47 P C 0.507 177.759 177.300 -0.080 0.000 1.142 47 P CA 1.040 64.094 63.100 -0.077 0.000 0.788 47 P CB 0.150 31.817 31.700 -0.054 0.000 0.767 48 A N -1.187 121.601 122.820 -0.054 0.000 2.119 48 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 48 A C 1.016 178.586 177.584 -0.023 0.000 1.153 48 A CA 0.476 52.498 52.037 -0.026 0.000 0.692 48 A CB -0.858 18.142 19.000 -0.001 0.000 0.799 48 A HN 0.149 nan 8.150 nan 0.000 0.458 49 L N 0.961 122.146 121.223 -0.063 0.000 2.283 49 L HA 0.210 4.550 4.340 -0.000 0.000 0.287 49 L C 0.351 177.242 176.870 0.036 0.000 1.073 49 L CA -0.253 54.558 54.840 -0.047 0.000 0.822 49 L CB 0.915 42.869 42.059 -0.176 0.000 1.186 49 L HN 0.186 nan 8.230 nan 0.000 0.436 50 K N 5.646 126.063 120.400 0.028 0.000 2.248 50 K HA 0.557 4.877 4.320 -0.000 0.000 0.281 50 K C -1.038 175.654 176.600 0.154 0.000 1.054 50 K CA -0.313 55.932 56.287 -0.069 0.000 0.903 50 K CB 0.705 33.021 32.500 -0.308 0.000 1.077 50 K HN 0.437 nan 8.250 nan 0.000 0.474 51 F N -0.002 119.895 119.950 -0.088 0.000 2.978 51 F HA 0.208 4.735 4.527 -0.000 0.000 0.324 51 F C -1.268 174.507 175.800 -0.042 0.000 1.157 51 F CA -1.437 56.541 58.000 -0.036 0.000 0.879 51 F CB 0.490 39.502 39.000 0.019 0.000 1.364 51 F HN 0.282 nan 8.300 nan 0.000 0.465 52 D N 1.725 122.192 120.400 0.113 0.000 2.416 52 D HA 0.192 4.832 4.640 -0.000 0.000 0.240 52 D C 1.098 177.355 176.300 -0.073 0.000 1.250 52 D CA 0.012 53.999 54.000 -0.021 0.000 0.967 52 D CB 0.564 41.397 40.800 0.054 0.000 1.059 52 D HN 0.492 nan 8.370 nan 0.000 0.512 53 R N 2.612 122.857 120.500 -0.424 0.000 2.120 53 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 53 R C 1.813 178.064 176.300 -0.081 0.000 1.123 53 R CA 0.650 56.522 56.100 -0.380 0.000 0.975 53 R CB -0.494 29.536 30.300 -0.449 0.000 0.866 53 R HN 0.581 nan 8.270 nan 0.000 0.446 54 Q N 0.913 120.673 119.800 -0.068 0.000 2.124 54 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 54 Q C 2.078 178.095 176.000 0.028 0.000 0.977 54 Q CA 1.785 57.581 55.803 -0.012 0.000 0.850 54 Q CB 0.086 28.811 28.738 -0.022 0.000 0.901 54 Q HN 0.210 nan 8.270 nan 0.000 0.429 55 Q N -0.011 119.802 119.800 0.023 0.000 2.123 55 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 55 Q C 1.377 177.347 176.000 -0.050 0.000 0.966 55 Q CA 1.614 57.409 55.803 -0.013 0.000 0.845 55 Q CB -0.311 28.402 28.738 -0.041 0.000 0.907 55 Q HN 0.399 nan 8.270 nan 0.000 0.439 56 A N -0.119 122.741 122.820 0.066 0.000 2.252 56 A HA 0.483 4.803 4.320 -0.000 0.000 0.207 56 A C 0.757 178.472 177.584 0.219 0.000 1.194 56 A CA 0.431 52.535 52.037 0.111 0.000 0.809 56 A CB -0.817 18.420 19.000 0.394 0.000 0.814 56 A HN 0.408 nan 8.150 nan 0.000 0.482 57 A N -0.217 122.742 122.820 0.231 0.000 2.476 57 A HA 0.457 4.777 4.320 -0.000 0.000 0.275 57 A C 1.496 179.298 177.584 0.364 0.000 1.133 57 A CA 0.516 52.719 52.037 0.277 0.000 0.797 57 A CB -0.985 18.129 19.000 0.190 0.000 1.081 57 A HN 1.902 nan 8.150 nan 0.000 0.510 58 G N 1.160 110.228 108.800 0.447 0.000 2.132 58 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.234 58 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.234 58 G C -0.186 174.557 174.900 -0.262 0.000 0.989 58 G CA 0.543 45.752 45.100 0.181 0.000 0.676 58 G HN 0.754 nan 8.290 nan 0.000 0.522 59 Y N -0.113 120.029 120.300 -0.263 0.000 2.587 59 Y HA 0.819 5.369 4.550 -0.000 0.000 0.337 59 Y C 0.830 176.353 175.900 -0.628 0.000 1.065 59 Y CA -0.590 57.241 58.100 -0.449 0.000 1.126 59 Y CB 1.475 39.800 38.460 -0.224 0.000 1.279 59 Y HN 0.491 nan 8.280 nan 0.000 0.489 60 R N 0.076 120.357 120.500 -0.365 0.000 2.831 60 R HA 0.685 5.025 4.340 -0.000 0.000 0.266 60 R C -1.971 174.230 176.300 -0.165 0.000 1.051 60 R CA -1.064 54.890 56.100 -0.243 0.000 0.943 60 R CB 0.952 31.083 30.300 -0.282 0.000 1.228 60 R HN 0.569 nan 8.270 nan 0.000 0.467 61 L N 1.651 122.810 121.223 -0.107 0.000 2.410 61 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 61 L C 0.438 177.238 176.870 -0.116 0.000 1.152 61 L CA -0.345 54.406 54.840 -0.149 0.000 0.855 61 L CB 0.421 42.441 42.059 -0.064 0.000 1.129 61 L HN 0.637 nan 8.230 nan 0.000 0.463 62 N N 5.673 124.303 118.700 -0.117 0.000 3.303 62 N HA 0.209 4.949 4.740 -0.000 0.000 0.304 62 N C -0.791 174.687 175.510 -0.053 0.000 1.302 62 N CA -0.123 52.881 53.050 -0.077 0.000 1.213 62 N CB -0.323 38.123 38.487 -0.067 0.000 1.481 62 N HN 0.497 nan 8.380 nan 0.000 0.546 63 I N -2.344 118.205 120.570 -0.035 0.000 3.002 63 I HA 0.694 4.864 4.170 -0.000 0.000 0.310 63 I C -2.430 173.703 176.117 0.027 0.000 1.087 63 I CA -2.606 58.690 61.300 -0.008 0.000 1.017 63 I CB 1.952 39.950 38.000 -0.003 0.000 1.226 63 I HN -0.087 nan 8.210 nan 0.000 0.443 64 P HA 0.051 nan 4.420 nan 0.000 0.265 64 P C -0.161 177.203 177.300 0.106 0.000 1.193 64 P CA 0.030 63.168 63.100 0.062 0.000 0.765 64 P CB 0.556 32.283 31.700 0.045 0.000 0.823 65 A N 2.817 125.730 122.820 0.154 0.000 2.567 65 A HA 0.358 4.678 4.320 -0.000 0.000 0.240 65 A C 1.562 179.228 177.584 0.138 0.000 1.053 65 A CA 0.899 53.070 52.037 0.223 0.000 0.755 65 A CB -1.335 17.787 19.000 0.203 0.000 0.978 65 A HN 0.937 nan 8.150 nan 0.000 0.507 66 G N 1.550 110.441 108.800 0.152 0.000 2.213 66 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.236 66 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.236 66 G C 0.643 175.600 174.900 0.096 0.000 0.991 66 G CA 0.976 46.139 45.100 0.104 0.000 0.629 66 G HN 2.066 nan 8.290 nan 0.000 0.517 67 T N -1.584 113.029 114.554 0.098 0.000 2.884 67 T HA 0.939 5.289 4.350 -0.000 0.000 0.277 67 T C 0.191 174.940 174.700 0.082 0.000 0.976 67 T CA 0.604 62.746 62.100 0.071 0.000 0.956 67 T CB 2.210 71.107 68.868 0.048 0.000 1.113 67 T HN 1.954 nan 8.240 nan 0.000 0.554 68 A N -0.275 122.577 122.820 0.054 0.000 2.602 68 A HA 0.702 5.022 4.320 -0.000 0.000 0.290 68 A C -1.343 176.248 177.584 0.012 0.000 1.114 68 A CA -0.841 51.232 52.037 0.060 0.000 0.683 68 A CB 1.519 20.560 19.000 0.067 0.000 1.281 68 A HN 0.885 nan 8.150 nan 0.000 0.416 69 V N 1.230 121.152 119.914 0.013 0.000 2.444 69 V HA 0.564 4.684 4.120 -0.000 0.000 0.294 69 V C 0.179 176.187 176.094 -0.143 0.000 1.022 69 V CA -0.514 61.716 62.300 -0.117 0.000 0.850 69 V CB 1.430 33.162 31.823 -0.150 0.000 0.992 69 V HN 0.932 nan 8.190 nan 0.000 0.426 70 R N 3.776 124.140 120.500 -0.227 0.000 2.486 70 R HA 0.635 4.975 4.340 -0.000 0.000 0.286 70 R C -1.727 174.381 176.300 -0.320 0.000 0.999 70 R CA -0.388 55.635 56.100 -0.128 0.000 0.993 70 R CB 1.024 31.289 30.300 -0.058 0.000 1.084 70 R HN 0.506 nan 8.270 nan 0.000 0.487 71 F N 2.779 122.735 119.950 0.010 0.000 2.500 71 F HA 0.298 4.825 4.527 -0.000 0.000 0.349 71 F C 0.074 175.879 175.800 0.008 0.000 1.127 71 F CA -0.842 57.165 58.000 0.013 0.000 0.998 71 F CB 1.562 40.575 39.000 0.022 0.000 1.237 71 F HN 0.363 nan 8.300 nan 0.000 0.439 72 E N 3.145 123.426 120.200 0.134 0.000 2.392 72 E HA 0.207 4.557 4.350 -0.000 0.000 0.256 72 E C -2.397 174.259 176.600 0.092 0.000 1.145 72 E CA -1.981 54.470 56.400 0.085 0.000 0.929 72 E CB 0.309 30.033 29.700 0.040 0.000 0.998 72 E HN 0.198 nan 8.360 nan 0.000 0.442 73 P HA -0.007 nan 4.420 nan 0.000 0.263 73 P C 0.564 177.877 177.300 0.021 0.000 1.195 73 P CA 1.227 64.350 63.100 0.038 0.000 0.762 73 P CB 0.268 31.981 31.700 0.022 0.000 0.799 74 G N 1.827 110.628 108.800 0.002 0.000 2.179 74 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 74 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 74 G C 0.301 175.204 174.900 0.005 0.000 0.977 74 G CA -0.103 44.973 45.100 -0.040 0.000 0.641 74 G HN 0.627 nan 8.290 nan 0.000 0.533 75 Q N 0.361 120.203 119.800 0.069 0.000 2.352 75 Q HA 0.528 4.868 4.340 -0.000 0.000 0.260 75 Q C 0.075 176.170 176.000 0.158 0.000 0.976 75 Q CA 0.132 55.999 55.803 0.106 0.000 0.881 75 Q CB 0.415 29.233 28.738 0.133 0.000 1.235 75 Q HN 0.382 nan 8.270 nan 0.000 0.419 76 K N 2.746 123.222 120.400 0.127 0.000 2.443 76 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 76 K C -1.597 175.079 176.600 0.125 0.000 0.933 76 K CA -0.715 55.657 56.287 0.142 0.000 0.792 76 K CB 1.169 33.720 32.500 0.086 0.000 1.185 76 K HN 0.782 nan 8.250 nan 0.000 0.425 77 R N 1.165 121.763 120.500 0.162 0.000 2.664 77 R HA 0.240 4.580 4.340 -0.000 0.000 0.266 77 R C -1.697 174.658 176.300 0.092 0.000 1.046 77 R CA -1.086 55.069 56.100 0.092 0.000 0.885 77 R CB 1.142 31.456 30.300 0.024 0.000 1.254 77 R HN 0.515 nan 8.270 nan 0.000 0.465 78 E N 2.213 122.428 120.200 0.025 0.000 2.174 78 E HA 0.412 4.761 4.350 -0.000 0.000 0.282 78 E C -0.603 175.968 176.600 -0.047 0.000 0.992 78 E CA -0.919 55.477 56.400 -0.007 0.000 0.803 78 E CB 1.638 31.325 29.700 -0.021 0.000 1.090 78 E HN 0.499 nan 8.360 nan 0.000 0.396 79 V N 0.964 120.824 119.914 -0.091 0.000 3.019 79 V HA 0.584 4.704 4.120 -0.000 0.000 0.317 79 V C -0.473 175.496 176.094 -0.209 0.000 1.094 79 V CA -0.954 61.252 62.300 -0.158 0.000 1.000 79 V CB 1.750 33.445 31.823 -0.214 0.000 1.060 79 V HN 0.795 nan 8.190 nan 0.000 0.443 80 E N 1.458 121.537 120.200 -0.202 0.000 2.171 80 E HA 0.599 4.949 4.350 -0.000 0.000 0.271 80 E C -1.771 174.691 176.600 -0.230 0.000 0.916 80 E CA -0.782 55.505 56.400 -0.188 0.000 0.774 80 E CB 1.747 31.376 29.700 -0.119 0.000 1.128 80 E HN 0.636 nan 8.360 nan 0.000 0.403 81 L N 3.521 124.602 121.223 -0.237 0.000 2.330 81 L HA 0.554 4.894 4.340 -0.000 0.000 0.271 81 L C -0.619 176.272 176.870 0.034 0.000 1.013 81 L CA -0.911 53.818 54.840 -0.186 0.000 0.816 81 L CB 1.659 43.529 42.059 -0.315 0.000 1.287 81 L HN 0.401 nan 8.230 nan 0.000 0.435 82 V N 1.357 121.335 119.914 0.106 0.000 2.709 82 V HA 0.840 4.960 4.120 -0.000 0.000 0.308 82 V C -0.248 175.809 176.094 -0.063 0.000 1.062 82 V CA -0.750 61.603 62.300 0.089 0.000 0.901 82 V CB 1.922 33.736 31.823 -0.017 0.000 1.003 82 V HN 0.942 nan 8.190 nan 0.000 0.425 83 A N 5.668 128.302 122.820 -0.309 0.000 2.462 83 A HA 0.556 4.876 4.320 -0.000 0.000 0.243 83 A C -0.244 177.185 177.584 -0.258 0.000 1.076 83 A CA -0.001 51.626 52.037 -0.684 0.000 0.773 83 A CB -0.098 18.496 19.000 -0.676 0.000 1.010 83 A HN 0.677 nan 8.150 nan 0.000 0.493 84 F N 0.494 120.303 119.950 -0.235 0.000 2.490 84 F HA 0.398 4.925 4.527 -0.000 0.000 0.336 84 F C 1.019 176.764 175.800 -0.092 0.000 1.178 84 F CA 0.638 58.575 58.000 -0.106 0.000 1.301 84 F CB 0.636 39.593 39.000 -0.072 0.000 1.175 84 F HN 0.786 nan 8.300 nan 0.000 0.593 85 A N 0.871 123.796 122.820 0.176 0.000 3.837 85 A HA 0.839 5.159 4.320 -0.000 0.000 0.167 85 A C 0.809 178.401 177.584 0.013 0.000 0.997 85 A CA -0.102 51.972 52.037 0.063 0.000 0.865 85 A CB -0.106 18.920 19.000 0.043 0.000 1.484 85 A HN 1.446 nan 8.150 nan 0.000 0.688 86 G N -0.722 108.056 108.800 -0.037 0.000 2.591 86 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.298 86 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.298 86 G C 0.553 175.388 174.900 -0.109 0.000 1.195 86 G CA 1.203 46.219 45.100 -0.140 0.000 0.989 86 G HN 1.140 nan 8.290 nan 0.000 0.551 87 H N 1.453 120.524 119.070 0.002 0.000 2.551 87 H HA 0.301 4.857 4.556 -0.000 0.000 0.266 87 H C 1.349 176.682 175.328 0.008 0.000 0.964 87 H CA 0.299 56.353 56.048 0.011 0.000 1.180 87 H CB 0.128 29.904 29.762 0.023 0.000 1.408 87 H HN 0.509 nan 8.280 nan 0.000 0.563 88 R N -0.093 120.463 120.500 0.092 0.000 3.336 88 R HA -0.145 4.195 4.340 -0.000 0.000 0.260 88 R C -0.924 175.399 176.300 0.037 0.000 1.032 88 R CA 0.278 56.414 56.100 0.061 0.000 0.693 88 R CB -1.672 28.667 30.300 0.065 0.000 1.134 88 R HN 0.313 nan 8.270 nan 0.000 0.433 89 A N 0.439 123.280 122.820 0.034 0.000 2.304 89 A HA 0.595 4.915 4.320 -0.000 0.000 0.314 89 A C 0.104 177.650 177.584 -0.063 0.000 1.187 89 A CA -0.515 51.529 52.037 0.011 0.000 0.810 89 A CB 1.427 20.552 19.000 0.208 0.000 1.183 89 A HN 0.067 nan 8.150 nan 0.000 0.487 90 V N 3.031 122.804 119.914 -0.235 0.000 2.370 90 V HA 0.505 4.625 4.120 -0.000 0.000 0.279 90 V C -0.941 174.972 176.094 -0.302 0.000 1.029 90 V CA -0.012 62.170 62.300 -0.198 0.000 0.870 90 V CB 0.323 31.939 31.823 -0.344 0.000 0.984 90 V HN 0.702 nan 8.190 nan 0.000 0.451 91 F N 3.060 123.040 119.950 0.050 0.000 2.539 91 F HA 0.834 5.361 4.527 -0.000 0.000 0.318 91 F C 0.728 176.458 175.800 -0.117 0.000 1.135 91 F CA 0.571 58.565 58.000 -0.010 0.000 0.915 91 F CB 2.094 41.062 39.000 -0.053 0.000 1.176 91 F HN 0.845 nan 8.300 nan 0.000 0.440 92 G N 2.074 110.916 108.800 0.071 0.000 2.443 92 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.209 92 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.209 92 G C -0.104 174.763 174.900 -0.055 0.000 1.176 92 G CA -0.188 44.821 45.100 -0.151 0.000 1.074 92 G HN 0.823 nan 8.290 nan 0.000 0.577 93 F N -1.203 118.759 119.950 0.020 0.000 2.208 93 F HA -0.277 4.250 4.527 -0.000 0.000 0.342 93 F C 2.230 178.087 175.800 0.096 0.000 1.315 93 F CA 2.263 60.273 58.000 0.017 0.000 1.018 93 F CB -1.129 37.801 39.000 -0.116 0.000 3.928 93 F HN 0.572 nan 8.300 nan 0.000 0.148 94 R N 1.458 122.156 120.500 0.331 0.000 2.359 94 R HA 0.409 4.749 4.340 -0.000 0.000 0.231 94 R C 1.097 177.484 176.300 0.144 0.000 0.913 94 R CA 0.575 56.796 56.100 0.201 0.000 1.075 94 R CB 0.249 30.655 30.300 0.177 0.000 1.087 94 R HN 0.933 nan 8.270 nan 0.000 0.515 95 G N 1.842 110.735 108.800 0.156 0.000 2.221 95 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 95 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 95 G C 0.406 175.352 174.900 0.077 0.000 1.041 95 G CA 0.414 45.575 45.100 0.102 0.000 0.807 95 G HN 0.466 nan 8.290 nan 0.000 0.502 96 E N -1.416 118.842 120.200 0.098 0.000 2.385 96 E HA 0.198 4.548 4.350 -0.000 0.000 0.194 96 E C 2.305 178.927 176.600 0.037 0.000 1.013 96 E CA 0.900 57.340 56.400 0.067 0.000 0.866 96 E CB 0.455 30.204 29.700 0.082 0.000 0.832 96 E HN 0.685 nan 8.360 nan 0.000 0.500 97 V N -0.890 119.031 119.914 0.012 0.000 2.948 97 V HA 0.026 4.146 4.120 -0.000 0.000 0.234 97 V C 0.166 176.156 176.094 -0.173 0.000 1.205 97 V CA 0.074 62.334 62.300 -0.067 0.000 1.234 97 V CB 0.426 32.199 31.823 -0.084 0.000 1.020 97 V HN 0.146 nan 8.190 nan 0.000 0.491 98 M N 1.192 120.634 119.600 -0.264 0.000 2.212 98 M HA -0.092 4.388 4.480 -0.000 0.000 0.193 98 M C 0.332 176.147 176.300 -0.809 0.000 0.493 98 M CA 1.370 56.385 55.300 -0.476 0.000 0.427 98 M CB -2.888 29.650 32.600 -0.104 0.000 1.120 98 M HN 0.995 nan 8.290 nan 0.000 0.929 99 G N -0.509 107.666 108.800 -1.043 0.000 2.317 99 G HA2 0.510 4.470 3.960 -0.000 0.000 0.293 99 G HA3 0.510 4.470 3.960 -0.000 0.000 0.293 99 G C -3.348 171.317 174.900 -0.392 0.000 1.287 99 G CA -0.804 43.887 45.100 -0.682 0.000 0.850 99 G HN 0.126 nan 8.290 nan 0.000 0.515 100 P HA 0.542 nan 4.420 nan 0.000 0.271 100 P C -0.186 177.077 177.300 -0.062 0.000 1.218 100 P CA 0.446 63.505 63.100 -0.067 0.000 0.780 100 P CB 1.912 33.603 31.700 -0.016 0.000 0.901 101 L N 0.000 121.206 121.223 -0.029 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 101 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502