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 3fs7_1_D DATA FIRST_RESID 1 DATA SEQUENCE AITDILSAKD IESALSSCQA ADSFNYKSFF STVGLSSKTP DQIKKVFGIL DATA SEQUENCE DQDKSGFIEE EELQLFLKNF SSSARVLTSA ETKAFLAAGD TDGDGKIGVE DATA SEQUENCE EFQSLVKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 I N 0.835 121.373 120.570 -0.053 0.000 2.361 2 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 2 I C 2.322 178.449 176.117 0.016 0.000 1.133 2 I CA 3.024 64.293 61.300 -0.052 0.000 1.413 2 I CB -0.059 37.862 38.000 -0.131 0.000 1.073 2 I HN 0.831 nan 8.210 nan 0.000 0.424 3 T N -3.312 111.253 114.554 0.019 0.000 3.160 3 T HA -0.003 4.347 4.350 -0.000 0.000 0.257 3 T C 1.286 176.004 174.700 0.031 0.000 1.147 3 T CA 0.518 62.639 62.100 0.035 0.000 1.064 3 T CB -0.509 68.377 68.868 0.030 0.000 0.949 3 T HN 0.261 nan 8.240 nan 0.000 0.526 4 D N 0.624 121.038 120.400 0.024 0.000 2.349 4 D HA 0.166 4.806 4.640 -0.000 0.000 0.215 4 D C 1.347 177.669 176.300 0.036 0.000 1.016 4 D CA 0.307 54.322 54.000 0.024 0.000 0.870 4 D CB 0.381 41.190 40.800 0.015 0.000 0.917 4 D HN 0.420 nan 8.370 nan 0.000 0.524 5 I N -0.470 120.130 120.570 0.050 0.000 4.530 5 I HA 0.145 4.314 4.170 -0.000 0.000 0.318 5 I C 0.438 176.605 176.117 0.084 0.000 1.257 5 I CA 0.365 61.706 61.300 0.068 0.000 1.301 5 I CB 0.603 38.655 38.000 0.087 0.000 1.297 5 I HN -0.194 nan 8.210 nan 0.000 0.451 6 L N 0.528 121.808 121.223 0.096 0.000 2.365 6 L HA 0.412 4.752 4.340 -0.000 0.000 0.273 6 L C 0.355 177.275 176.870 0.084 0.000 1.000 6 L CA -0.499 54.408 54.840 0.111 0.000 0.819 6 L CB 2.344 44.517 42.059 0.190 0.000 1.284 6 L HN -0.085 nan 8.230 nan 0.000 0.418 7 S N 1.214 116.951 115.700 0.063 0.000 2.533 7 S HA 0.266 4.736 4.470 -0.000 0.000 0.282 7 S C 1.232 175.865 174.600 0.054 0.000 1.304 7 S CA 0.124 58.352 58.200 0.047 0.000 1.063 7 S CB 1.398 64.616 63.200 0.030 0.000 0.881 7 S HN 0.730 nan 8.310 nan 0.000 0.493 8 A N 4.885 127.735 122.820 0.050 0.000 1.978 8 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 8 A C 2.029 179.637 177.584 0.041 0.000 1.170 8 A CA 2.091 54.160 52.037 0.053 0.000 0.636 8 A CB -0.651 18.375 19.000 0.043 0.000 0.810 8 A HN 0.867 nan 8.150 nan 0.000 0.448 9 K N 0.368 120.784 120.400 0.027 0.000 2.057 9 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 9 K C 1.254 177.856 176.600 0.004 0.000 1.050 9 K CA 1.904 58.200 56.287 0.015 0.000 0.935 9 K CB -0.367 32.139 32.500 0.010 0.000 0.715 9 K HN 0.359 nan 8.250 nan 0.000 0.439 10 D N 0.400 120.800 120.400 -0.000 0.000 2.144 10 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 10 D C 1.953 178.221 176.300 -0.054 0.000 0.984 10 D CA 1.243 55.225 54.000 -0.029 0.000 0.834 10 D CB -0.126 40.659 40.800 -0.025 0.000 0.955 10 D HN 0.283 nan 8.370 nan 0.000 0.465 11 I N 1.053 121.620 120.570 -0.005 0.000 2.163 11 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 11 I C 2.517 178.643 176.117 0.016 0.000 1.085 11 I CA 1.174 62.483 61.300 0.015 0.000 1.347 11 I CB -0.234 37.848 38.000 0.137 0.000 1.044 11 I HN 0.050 nan 8.210 nan 0.000 0.408 12 E N 0.605 120.822 120.200 0.028 0.000 2.070 12 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 12 E C 2.258 178.863 176.600 0.008 0.000 1.004 12 E CA 1.982 58.398 56.400 0.028 0.000 0.805 12 E CB -0.106 29.609 29.700 0.024 0.000 0.744 12 E HN 0.353 nan 8.360 nan 0.000 0.451 13 S N -0.363 115.327 115.700 -0.017 0.000 2.368 13 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 13 S C 2.048 176.617 174.600 -0.051 0.000 1.030 13 S CA 1.335 59.516 58.200 -0.031 0.000 0.999 13 S CB -0.340 62.834 63.200 -0.044 0.000 0.844 13 S HN 0.462 nan 8.310 nan 0.000 0.459 14 A N 1.230 123.985 122.820 -0.108 0.000 1.930 14 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 14 A C 2.198 179.799 177.584 0.027 0.000 1.175 14 A CA 1.232 53.160 52.037 -0.181 0.000 0.627 14 A CB -0.661 17.985 19.000 -0.590 0.000 0.815 14 A HN 0.583 nan 8.150 nan 0.000 0.443 15 L N -0.669 120.600 121.223 0.077 0.000 2.109 15 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 15 L C 2.778 179.707 176.870 0.098 0.000 1.086 15 L CA 1.257 56.187 54.840 0.150 0.000 0.760 15 L CB -0.431 41.708 42.059 0.134 0.000 0.910 15 L HN 0.304 nan 8.230 nan 0.000 0.437 16 S N -0.644 115.089 115.700 0.054 0.000 2.368 16 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 16 S C 2.204 176.824 174.600 0.033 0.000 1.030 16 S CA 1.613 59.835 58.200 0.037 0.000 0.999 16 S CB -0.210 63.001 63.200 0.018 0.000 0.844 16 S HN 0.424 nan 8.310 nan 0.000 0.459 17 S N 0.829 116.544 115.700 0.025 0.000 2.400 17 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 17 S C 1.624 176.242 174.600 0.029 0.000 1.025 17 S CA 1.415 59.621 58.200 0.010 0.000 0.993 17 S CB -0.503 62.685 63.200 -0.020 0.000 0.808 17 S HN 0.773 nan 8.310 nan 0.000 0.478 18 C N 1.975 121.324 119.300 0.083 0.000 2.638 18 C HA 0.535 4.995 4.460 -0.000 0.000 0.282 18 C C 1.784 176.835 174.990 0.100 0.000 1.473 18 C CA -0.251 58.828 59.018 0.102 0.000 1.781 18 C CB -1.296 26.561 27.740 0.194 0.000 2.780 18 C HN 0.712 nan 8.230 nan 0.000 0.531 19 Q N 1.765 121.607 119.800 0.070 0.000 2.172 19 Q HA 0.124 4.463 4.340 -0.000 0.000 0.200 19 Q C 1.102 177.129 176.000 0.045 0.000 0.964 19 Q CA 1.375 57.213 55.803 0.058 0.000 0.855 19 Q CB -0.220 28.545 28.738 0.044 0.000 0.918 19 Q HN 0.717 nan 8.270 nan 0.000 0.444 20 A N 1.412 124.255 122.820 0.037 0.000 2.425 20 A HA 0.523 4.843 4.320 -0.000 0.000 0.249 20 A C 0.190 177.794 177.584 0.033 0.000 1.084 20 A CA 0.067 52.121 52.037 0.028 0.000 0.781 20 A CB 0.125 19.135 19.000 0.017 0.000 1.019 20 A HN 0.520 nan 8.150 nan 0.000 0.490 21 A N 2.564 125.400 122.820 0.026 0.000 2.567 21 A HA 0.340 4.660 4.320 -0.000 0.000 0.240 21 A C 0.634 178.235 177.584 0.028 0.000 1.053 21 A CA 0.738 52.791 52.037 0.026 0.000 0.755 21 A CB -0.291 18.720 19.000 0.019 0.000 0.978 21 A HN 1.078 nan 8.150 nan 0.000 0.507 22 D N 1.002 121.424 120.400 0.036 0.000 2.911 22 D HA -0.197 4.443 4.640 -0.000 0.000 0.227 22 D C 1.137 177.461 176.300 0.040 0.000 1.164 22 D CA 1.530 55.554 54.000 0.041 0.000 0.782 22 D CB -1.397 39.419 40.800 0.027 0.000 1.094 22 D HN 0.928 nan 8.370 nan 0.000 0.425 23 S N -1.012 114.718 115.700 0.049 0.000 2.548 23 S HA 0.039 4.509 4.470 -0.000 0.000 0.215 23 S C 0.562 175.167 174.600 0.008 0.000 0.976 23 S CA -0.550 57.662 58.200 0.020 0.000 0.908 23 S CB 0.081 63.290 63.200 0.016 0.000 0.781 23 S HN 0.266 nan 8.310 nan 0.000 0.519 24 F N 4.600 124.495 119.950 -0.093 0.000 2.578 24 F HA 0.358 4.885 4.527 -0.000 0.000 0.376 24 F C 0.056 175.733 175.800 -0.206 0.000 1.085 24 F CA -0.167 57.737 58.000 -0.160 0.000 1.260 24 F CB 0.211 39.082 39.000 -0.215 0.000 1.095 24 F HN 0.464 nan 8.300 nan 0.000 0.573 25 N N 3.840 121.857 118.700 -1.138 0.000 2.425 25 N HA 0.178 4.918 4.740 -0.000 0.000 0.289 25 N C -0.182 174.502 175.510 -1.376 0.000 1.074 25 N CA -0.801 51.630 53.050 -1.031 0.000 0.905 25 N CB 0.663 38.818 38.487 -0.554 0.000 1.586 25 N HN 0.563 nan 8.380 nan 0.000 0.490 26 Y N 1.148 120.714 120.300 -1.223 0.000 2.274 26 Y HA 0.034 4.584 4.550 -0.000 0.000 0.290 26 Y C 1.462 177.007 175.900 -0.591 0.000 1.145 26 Y CA 0.699 58.142 58.100 -1.095 0.000 1.203 26 Y CB -0.239 37.802 38.460 -0.699 0.000 0.984 26 Y HN 0.409 nan 8.280 nan 0.000 0.533 27 K N 0.762 120.672 120.400 -0.817 0.000 2.002 27 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 27 K C 2.347 178.810 176.600 -0.228 0.000 1.048 27 K CA 1.696 57.752 56.287 -0.385 0.000 0.930 27 K CB -0.312 31.916 32.500 -0.452 0.000 0.714 27 K HN 0.293 nan 8.250 nan 0.000 0.438 28 S N 0.853 116.364 115.700 -0.315 0.000 2.368 28 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 28 S C 1.662 176.156 174.600 -0.176 0.000 1.030 28 S CA 1.220 59.289 58.200 -0.218 0.000 0.999 28 S CB -0.350 62.711 63.200 -0.232 0.000 0.844 28 S HN 0.272 nan 8.310 nan 0.000 0.459 29 F N 1.669 121.371 119.950 -0.412 0.000 2.075 29 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 29 F C 1.761 177.491 175.800 -0.117 0.000 1.113 29 F CA 1.419 59.228 58.000 -0.319 0.000 1.218 29 F CB -0.385 38.349 39.000 -0.442 0.000 0.984 29 F HN 0.104 nan 8.300 nan 0.000 0.472 30 F N 0.063 120.108 119.950 0.158 0.000 2.171 30 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 30 F C 2.960 178.739 175.800 -0.035 0.000 1.090 30 F CA 1.274 59.346 58.000 0.121 0.000 1.293 30 F CB -1.662 37.463 39.000 0.208 0.000 1.013 30 F HN 0.093 nan 8.300 nan 0.000 0.486 31 S N -0.491 115.273 115.700 0.107 0.000 2.343 31 S HA -0.185 4.285 4.470 -0.000 0.000 0.219 31 S C 2.198 176.768 174.600 -0.051 0.000 1.033 31 S CA 2.206 60.417 58.200 0.018 0.000 1.014 31 S CB -0.606 62.582 63.200 -0.020 0.000 0.915 31 S HN 0.380 nan 8.310 nan 0.000 0.435 32 T N 1.133 115.610 114.554 -0.129 0.000 2.746 32 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 32 T C 1.734 176.316 174.700 -0.196 0.000 1.039 32 T CA 1.335 63.337 62.100 -0.162 0.000 1.142 32 T CB -0.582 68.168 68.868 -0.197 0.000 0.866 32 T HN 0.268 nan 8.240 nan 0.000 0.444 33 V N 0.379 120.098 119.914 -0.325 0.000 2.970 33 V HA 0.222 4.341 4.120 -0.000 0.000 0.260 33 V C 1.739 177.791 176.094 -0.070 0.000 1.100 33 V CA 1.582 63.702 62.300 -0.301 0.000 1.122 33 V CB -0.609 30.840 31.823 -0.623 0.000 0.721 33 V HN 0.789 nan 8.190 nan 0.000 0.483 34 G N -0.743 108.043 108.800 -0.023 0.000 2.159 34 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 34 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 34 G C 0.542 175.485 174.900 0.072 0.000 0.986 34 G CA 0.389 45.505 45.100 0.027 0.000 0.651 34 G HN 0.455 nan 8.290 nan 0.000 0.523 35 L N 2.042 123.340 121.223 0.125 0.000 2.240 35 L HA 0.215 4.555 4.340 -0.000 0.000 0.211 35 L C 2.850 179.745 176.870 0.042 0.000 1.106 35 L CA 2.769 57.687 54.840 0.131 0.000 0.793 35 L CB -0.421 41.781 42.059 0.238 0.000 0.927 35 L HN 0.688 nan 8.230 nan 0.000 0.446 36 S N -1.661 114.076 115.700 0.061 0.000 2.442 36 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 36 S C 1.728 176.333 174.600 0.008 0.000 1.007 36 S CA 1.019 59.234 58.200 0.025 0.000 0.965 36 S CB -0.808 62.433 63.200 0.069 0.000 0.773 36 S HN 0.595 nan 8.310 nan 0.000 0.504 37 S N -0.081 115.630 115.700 0.017 0.000 2.597 37 S HA 0.366 4.836 4.470 -0.000 0.000 0.224 37 S C 0.333 174.941 174.600 0.012 0.000 0.955 37 S CA -0.725 57.482 58.200 0.012 0.000 0.933 37 S CB 0.018 63.226 63.200 0.014 0.000 0.788 37 S HN 0.154 nan 8.310 nan 0.000 0.488 38 K N 2.865 123.273 120.400 0.014 0.000 2.090 38 K HA 0.371 4.691 4.320 -0.000 0.000 0.250 38 K C 0.706 177.312 176.600 0.010 0.000 1.004 38 K CA -0.125 56.175 56.287 0.021 0.000 0.919 38 K CB 0.867 33.393 32.500 0.042 0.000 1.045 38 K HN 0.451 nan 8.250 nan 0.000 0.471 39 T N -2.087 112.477 114.554 0.017 0.000 2.849 39 T HA 0.202 4.552 4.350 -0.000 0.000 0.284 39 T C -1.786 172.921 174.700 0.012 0.000 1.004 39 T CA -1.559 60.547 62.100 0.010 0.000 1.021 39 T CB 0.886 69.760 68.868 0.012 0.000 1.013 39 T HN 0.125 nan 8.240 nan 0.000 0.527 40 P HA -0.085 nan 4.420 nan 0.000 0.216 40 P C 1.171 178.481 177.300 0.016 0.000 1.150 40 P CA 1.051 64.152 63.100 0.001 0.000 0.843 40 P CB 0.029 31.723 31.700 -0.011 0.000 0.787 41 D N -0.887 119.523 120.400 0.016 0.000 2.117 41 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 41 D C 2.048 178.375 176.300 0.045 0.000 0.982 41 D CA 1.112 55.126 54.000 0.023 0.000 0.828 41 D CB -0.313 40.496 40.800 0.015 0.000 0.967 41 D HN 0.297 nan 8.370 nan 0.000 0.464 42 Q N 0.185 120.014 119.800 0.049 0.000 2.124 42 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 42 Q C 2.415 178.482 176.000 0.111 0.000 0.977 42 Q CA 0.755 56.599 55.803 0.068 0.000 0.850 42 Q CB 0.051 28.825 28.738 0.059 0.000 0.901 42 Q HN 0.330 nan 8.270 nan 0.000 0.429 43 I N 0.591 121.229 120.570 0.114 0.000 2.315 43 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 43 I C 2.475 178.765 176.117 0.288 0.000 1.117 43 I CA 0.895 62.312 61.300 0.195 0.000 1.404 43 I CB -0.192 37.866 38.000 0.097 0.000 1.071 43 I HN 0.098 nan 8.210 nan 0.000 0.419 44 K N 1.009 121.508 120.400 0.166 0.000 2.148 44 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 44 K C 2.037 178.736 176.600 0.166 0.000 1.050 44 K CA 1.060 57.431 56.287 0.140 0.000 0.942 44 K CB 0.118 32.635 32.500 0.028 0.000 0.724 44 K HN 0.120 nan 8.250 nan 0.000 0.446 45 K N 0.609 121.083 120.400 0.124 0.000 2.057 45 K HA -0.067 4.252 4.320 -0.000 0.000 0.207 45 K C 2.146 178.796 176.600 0.084 0.000 1.049 45 K CA 0.777 57.116 56.287 0.087 0.000 0.931 45 K CB -0.492 32.045 32.500 0.062 0.000 0.714 45 K HN -0.012 nan 8.250 nan 0.000 0.440 46 V N 1.148 121.147 119.914 0.142 0.000 2.358 46 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 46 V C 2.124 178.228 176.094 0.017 0.000 1.047 46 V CA 1.556 63.926 62.300 0.117 0.000 1.035 46 V CB -0.573 31.430 31.823 0.300 0.000 0.658 46 V HN 0.154 nan 8.190 nan 0.000 0.452 47 F N 2.091 121.982 119.950 -0.100 0.000 2.091 47 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 47 F C 2.196 177.852 175.800 -0.239 0.000 1.103 47 F CA 1.911 59.692 58.000 -0.364 0.000 1.228 47 F CB -0.766 38.084 39.000 -0.248 0.000 0.984 47 F HN 0.159 nan 8.300 nan 0.000 0.477 48 G N 0.563 109.374 108.800 0.018 0.000 2.432 48 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 48 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 48 G C 1.733 176.528 174.900 -0.175 0.000 1.135 48 G CA 1.211 46.277 45.100 -0.057 0.000 0.767 48 G HN 0.502 nan 8.290 nan 0.000 0.550 49 I N 0.297 120.760 120.570 -0.177 0.000 2.353 49 I HA -0.061 4.109 4.170 -0.000 0.000 0.248 49 I C 2.580 178.532 176.117 -0.276 0.000 1.119 49 I CA 0.509 61.687 61.300 -0.204 0.000 1.417 49 I CB -0.169 37.706 38.000 -0.207 0.000 1.078 49 I HN 0.118 nan 8.210 nan 0.000 0.421 50 L N 0.241 121.246 121.223 -0.364 0.000 2.141 50 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 50 L C 1.036 177.678 176.870 -0.381 0.000 1.094 50 L CA 0.809 55.426 54.840 -0.372 0.000 0.763 50 L CB -0.628 41.173 42.059 -0.429 0.000 0.908 50 L HN 0.238 nan 8.230 nan 0.000 0.437 51 D N 0.360 120.458 120.400 -0.505 0.000 2.600 51 D HA -0.006 4.634 4.640 -0.000 0.000 0.226 51 D C 1.290 177.456 176.300 -0.223 0.000 1.119 51 D CA 0.151 53.907 54.000 -0.408 0.000 1.051 51 D CB 0.521 41.016 40.800 -0.508 0.000 1.106 51 D HN 0.213 nan 8.370 nan 0.000 0.491 52 Q N 0.794 120.490 119.800 -0.173 0.000 2.124 52 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 52 Q C 0.911 176.860 176.000 -0.084 0.000 0.977 52 Q CA 1.483 57.214 55.803 -0.120 0.000 0.850 52 Q CB 0.131 28.809 28.738 -0.100 0.000 0.901 52 Q HN 0.523 nan 8.270 nan 0.000 0.429 53 D N -0.418 119.940 120.400 -0.070 0.000 2.325 53 D HA 0.004 4.644 4.640 -0.000 0.000 0.225 53 D C -0.461 175.820 176.300 -0.032 0.000 1.096 53 D CA -0.048 53.927 54.000 -0.042 0.000 0.844 53 D CB -0.042 40.742 40.800 -0.027 0.000 0.925 53 D HN 0.021 nan 8.370 nan 0.000 0.513 54 K N -0.303 120.068 120.400 -0.048 0.000 3.096 54 K HA -0.194 4.126 4.320 -0.000 0.000 0.266 54 K C 0.866 177.467 176.600 0.002 0.000 1.043 54 K CA 0.784 57.052 56.287 -0.031 0.000 0.758 54 K CB -2.216 30.270 32.500 -0.024 0.000 1.260 54 K HN 0.389 nan 8.250 nan 0.000 0.481 55 S N -1.383 114.331 115.700 0.024 0.000 2.528 55 S HA 0.182 4.652 4.470 -0.000 0.000 0.219 55 S C 1.572 176.245 174.600 0.122 0.000 0.985 55 S CA 0.690 58.945 58.200 0.091 0.000 0.914 55 S CB 0.709 63.988 63.200 0.131 0.000 0.776 55 S HN 0.945 nan 8.310 nan 0.000 0.526 56 G N -0.073 108.746 108.800 0.032 0.000 2.194 56 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.236 56 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.236 56 G C -0.128 174.584 174.900 -0.313 0.000 0.987 56 G CA 0.062 45.085 45.100 -0.129 0.000 0.635 56 G HN 0.514 nan 8.290 nan 0.000 0.520 57 F N -0.207 119.826 119.950 0.139 0.000 2.599 57 F HA 0.679 5.206 4.527 -0.000 0.000 0.311 57 F C 0.377 176.143 175.800 -0.056 0.000 1.076 57 F CA -1.205 56.886 58.000 0.153 0.000 0.937 57 F CB 1.501 40.549 39.000 0.081 0.000 1.282 57 F HN -0.079 nan 8.300 nan 0.000 0.460 58 I N 2.340 122.965 120.570 0.092 0.000 2.281 58 I HA 0.202 4.372 4.170 -0.000 0.000 0.293 58 I C -0.270 175.844 176.117 -0.004 0.000 1.085 58 I CA -0.240 61.006 61.300 -0.091 0.000 1.257 58 I CB 0.421 38.304 38.000 -0.195 0.000 1.430 58 I HN 0.558 nan 8.210 nan 0.000 0.489 59 E N 4.303 124.496 120.200 -0.011 0.000 2.342 59 E HA 0.029 4.379 4.350 -0.000 0.000 0.257 59 E C 1.155 177.730 176.600 -0.042 0.000 1.150 59 E CA -0.358 56.030 56.400 -0.020 0.000 0.926 59 E CB 0.688 30.378 29.700 -0.017 0.000 1.074 59 E HN 0.455 nan 8.360 nan 0.000 0.449 60 E N 1.894 122.070 120.200 -0.041 0.000 2.065 60 E HA -0.312 4.038 4.350 -0.000 0.000 0.201 60 E C 1.430 178.011 176.600 -0.030 0.000 1.016 60 E CA 1.842 58.218 56.400 -0.040 0.000 0.818 60 E CB 0.022 29.704 29.700 -0.030 0.000 0.749 60 E HN 0.674 nan 8.360 nan 0.000 0.453 61 E N 0.511 120.696 120.200 -0.025 0.000 2.153 61 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 61 E C 1.806 178.395 176.600 -0.019 0.000 0.988 61 E CA 1.270 57.658 56.400 -0.019 0.000 0.811 61 E CB -0.492 29.196 29.700 -0.019 0.000 0.746 61 E HN 0.471 nan 8.360 nan 0.000 0.466 62 E N 0.288 120.471 120.200 -0.029 0.000 2.152 62 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 62 E C 2.028 178.631 176.600 0.004 0.000 0.983 62 E CA 0.367 56.748 56.400 -0.033 0.000 0.818 62 E CB -0.042 29.616 29.700 -0.070 0.000 0.758 62 E HN 0.090 nan 8.360 nan 0.000 0.467 63 L N 1.109 122.325 121.223 -0.012 0.000 2.217 63 L HA -0.148 4.191 4.340 -0.000 0.000 0.211 63 L C 2.247 179.154 176.870 0.061 0.000 1.107 63 L CA 1.608 56.451 54.840 0.005 0.000 0.783 63 L CB -0.157 41.823 42.059 -0.131 0.000 0.919 63 L HN 0.051 nan 8.230 nan 0.000 0.442 64 Q N -0.968 118.846 119.800 0.024 0.000 2.230 64 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 64 Q C 1.540 177.559 176.000 0.033 0.000 0.963 64 Q CA 0.920 56.733 55.803 0.016 0.000 0.866 64 Q CB 0.048 28.786 28.738 0.001 0.000 0.931 64 Q HN 0.511 nan 8.270 nan 0.000 0.452 65 L N 0.685 121.933 121.223 0.042 0.000 2.653 65 L HA 0.060 4.399 4.340 -0.000 0.000 0.232 65 L C 1.323 178.238 176.870 0.076 0.000 1.169 65 L CA -0.407 54.454 54.840 0.036 0.000 0.951 65 L CB -0.306 41.755 42.059 0.002 0.000 1.181 65 L HN 0.255 nan 8.230 nan 0.000 0.460 66 F N 1.446 121.380 119.950 -0.026 0.000 2.063 66 F HA -0.298 4.229 4.527 0.000 0.000 0.298 66 F C 1.980 177.883 175.800 0.171 0.000 1.109 66 F CA 1.905 59.934 58.000 0.048 0.000 1.212 66 F CB -0.082 38.932 39.000 0.023 0.000 0.973 66 F HN 0.007 nan 8.300 nan 0.000 0.480 67 L N -0.037 121.210 121.223 0.039 0.000 2.201 67 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 67 L C 2.289 179.256 176.870 0.162 0.000 1.105 67 L CA 1.283 56.159 54.840 0.060 0.000 0.775 67 L CB -0.722 41.368 42.059 0.052 0.000 0.913 67 L HN 0.119 nan 8.230 nan 0.000 0.440 68 K N 0.061 120.498 120.400 0.061 0.000 2.362 68 K HA -0.074 4.246 4.320 -0.000 0.000 0.200 68 K C 1.559 178.146 176.600 -0.020 0.000 1.046 68 K CA 0.640 56.947 56.287 0.033 0.000 0.952 68 K CB -0.125 32.379 32.500 0.008 0.000 0.753 68 K HN 0.390 nan 8.250 nan 0.000 0.466 69 N N 0.073 118.703 118.700 -0.117 0.000 2.459 69 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 69 N C 1.182 176.450 175.510 -0.403 0.000 1.046 69 N CA 1.045 53.906 53.050 -0.314 0.000 0.904 69 N CB 0.059 38.227 38.487 -0.531 0.000 0.964 69 N HN 0.185 nan 8.380 nan 0.000 0.444 70 F N -0.326 119.593 119.950 -0.051 0.000 2.437 70 F HA 0.219 4.746 4.527 0.000 0.000 0.288 70 F C 1.055 176.872 175.800 0.028 0.000 1.085 70 F CA 0.031 58.045 58.000 0.024 0.000 1.430 70 F CB 0.362 39.432 39.000 0.117 0.000 1.120 70 F HN -0.256 nan 8.300 nan 0.000 0.556 71 S N -0.820 114.997 115.700 0.195 0.000 2.592 71 S HA 0.228 4.697 4.470 -0.000 0.000 0.275 71 S C 0.584 175.228 174.600 0.073 0.000 1.169 71 S CA -0.308 57.956 58.200 0.108 0.000 0.958 71 S CB 0.991 64.259 63.200 0.115 0.000 1.095 71 S HN 0.152 nan 8.310 nan 0.000 0.471 72 S N 2.738 118.461 115.700 0.038 0.000 2.507 72 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 72 S C 1.639 176.256 174.600 0.029 0.000 0.988 72 S CA 1.254 59.467 58.200 0.023 0.000 0.944 72 S CB -0.478 62.726 63.200 0.006 0.000 0.762 72 S HN 1.017 nan 8.310 nan 0.000 0.526 73 S N 1.245 116.967 115.700 0.038 0.000 2.528 73 S HA 0.516 4.986 4.470 -0.000 0.000 0.219 73 S C 0.935 175.561 174.600 0.045 0.000 0.985 73 S CA -0.002 58.219 58.200 0.036 0.000 0.914 73 S CB -0.576 62.644 63.200 0.034 0.000 0.776 73 S HN 0.777 nan 8.310 nan 0.000 0.526 74 A N 2.978 125.835 122.820 0.061 0.000 2.492 74 A HA 0.368 4.688 4.320 -0.000 0.000 0.236 74 A C 0.803 178.417 177.584 0.051 0.000 1.078 74 A CA -0.545 51.535 52.037 0.071 0.000 0.773 74 A CB -0.049 19.014 19.000 0.104 0.000 1.023 74 A HN 0.760 nan 8.150 nan 0.000 0.504 75 R N 0.717 121.247 120.500 0.049 0.000 2.582 75 R HA 0.486 4.826 4.340 -0.000 0.000 0.271 75 R C -0.099 176.215 176.300 0.023 0.000 1.078 75 R CA -0.525 55.594 56.100 0.033 0.000 1.127 75 R CB 0.496 30.815 30.300 0.032 0.000 1.038 75 R HN 0.485 nan 8.270 nan 0.000 0.500 76 V N 3.837 123.759 119.914 0.013 0.000 2.811 76 V HA 0.157 4.277 4.120 -0.000 0.000 0.302 76 V C 0.320 176.407 176.094 -0.012 0.000 1.063 76 V CA -0.369 61.934 62.300 0.004 0.000 1.088 76 V CB 0.605 32.430 31.823 0.004 0.000 0.982 76 V HN 0.616 nan 8.190 nan 0.000 0.485 77 L N 5.766 126.967 121.223 -0.036 0.000 2.439 77 L HA 0.306 4.646 4.340 -0.000 0.000 0.269 77 L C 1.039 177.894 176.870 -0.026 0.000 1.179 77 L CA -0.093 54.707 54.840 -0.066 0.000 0.828 77 L CB 1.071 43.044 42.059 -0.143 0.000 1.106 77 L HN 0.908 nan 8.230 nan 0.000 0.467 78 T N -1.297 113.249 114.554 -0.013 0.000 2.766 78 T HA 0.061 4.411 4.350 -0.000 0.000 0.295 78 T C 1.247 175.950 174.700 0.004 0.000 1.024 78 T CA -0.457 61.644 62.100 0.002 0.000 1.018 78 T CB 1.002 69.877 68.868 0.011 0.000 1.002 78 T HN 0.588 nan 8.240 nan 0.000 0.532 79 S N 0.995 116.700 115.700 0.008 0.000 2.359 79 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 79 S C 2.528 177.141 174.600 0.020 0.000 1.035 79 S CA 1.246 59.452 58.200 0.011 0.000 1.018 79 S CB -1.128 62.077 63.200 0.010 0.000 0.876 79 S HN 0.902 nan 8.310 nan 0.000 0.448 80 A N 1.384 124.218 122.820 0.023 0.000 1.908 80 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 80 A C 2.032 179.646 177.584 0.049 0.000 1.181 80 A CA 1.661 53.717 52.037 0.033 0.000 0.627 80 A CB -0.589 18.428 19.000 0.029 0.000 0.818 80 A HN 0.567 nan 8.150 nan 0.000 0.445 81 E N -0.968 119.258 120.200 0.044 0.000 2.072 81 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 81 E C 2.080 178.727 176.600 0.078 0.000 0.985 81 E CA 1.580 58.016 56.400 0.060 0.000 0.801 81 E CB -0.257 29.453 29.700 0.016 0.000 0.750 81 E HN 0.616 nan 8.360 nan 0.000 0.452 82 T N 1.090 115.672 114.554 0.047 0.000 2.821 82 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 82 T C 1.777 176.525 174.700 0.081 0.000 1.046 82 T CA 1.125 63.264 62.100 0.064 0.000 1.139 82 T CB -0.059 68.821 68.868 0.020 0.000 0.871 82 T HN 0.089 nan 8.240 nan 0.000 0.454 83 K N 1.041 121.480 120.400 0.064 0.000 2.057 83 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 83 K C 2.516 179.170 176.600 0.091 0.000 1.050 83 K CA 1.164 57.486 56.287 0.059 0.000 0.935 83 K CB -0.272 32.253 32.500 0.042 0.000 0.715 83 K HN 0.284 nan 8.250 nan 0.000 0.439 84 A N 0.940 123.832 122.820 0.120 0.000 1.898 84 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 84 A C 1.969 179.702 177.584 0.248 0.000 1.181 84 A CA 0.917 53.045 52.037 0.152 0.000 0.620 84 A CB -0.701 18.381 19.000 0.137 0.000 0.819 84 A HN 0.446 nan 8.150 nan 0.000 0.442 85 F N 0.376 120.365 119.950 0.065 0.000 2.102 85 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 85 F C 1.941 177.735 175.800 -0.010 0.000 1.105 85 F CA 1.500 59.526 58.000 0.044 0.000 1.239 85 F CB -0.846 38.129 39.000 -0.042 0.000 0.991 85 F HN 0.223 nan 8.300 nan 0.000 0.474 86 L N 0.789 122.056 121.223 0.074 0.000 2.046 86 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 86 L C 2.455 179.329 176.870 0.007 0.000 1.077 86 L CA 2.192 57.003 54.840 -0.048 0.000 0.747 86 L CB -1.395 40.640 42.059 -0.039 0.000 0.896 86 L HN 0.109 nan 8.230 nan 0.000 0.432 87 A N -0.590 122.263 122.820 0.055 0.000 1.933 87 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 87 A C 2.430 180.054 177.584 0.067 0.000 1.175 87 A CA 1.765 53.835 52.037 0.055 0.000 0.628 87 A CB -1.083 17.956 19.000 0.065 0.000 0.814 87 A HN 0.580 nan 8.150 nan 0.000 0.444 88 A N -0.768 122.115 122.820 0.105 0.000 1.898 88 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 88 A C 2.328 179.928 177.584 0.026 0.000 1.181 88 A CA 1.834 53.935 52.037 0.107 0.000 0.620 88 A CB -1.078 18.044 19.000 0.204 0.000 0.819 88 A HN 0.673 nan 8.150 nan 0.000 0.442 89 G N -0.949 107.840 108.800 -0.018 0.000 2.459 89 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.213 89 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.213 89 G C 0.418 175.318 174.900 -0.001 0.000 1.155 89 G CA 0.767 45.840 45.100 -0.046 0.000 0.811 89 G HN 0.443 nan 8.290 nan 0.000 0.534 90 D N 1.313 121.712 120.400 -0.002 0.000 2.498 90 D HA 0.168 4.808 4.640 -0.000 0.000 0.229 90 D C 1.890 178.201 176.300 0.020 0.000 1.188 90 D CA 0.332 54.340 54.000 0.012 0.000 1.028 90 D CB 0.301 41.099 40.800 -0.003 0.000 1.087 90 D HN 0.194 nan 8.370 nan 0.000 0.510 91 T N -0.849 113.722 114.554 0.028 0.000 3.081 91 T HA -0.099 4.251 4.350 -0.000 0.000 0.255 91 T C 0.973 175.687 174.700 0.023 0.000 1.113 91 T CA 0.380 62.496 62.100 0.027 0.000 1.082 91 T CB 0.012 68.899 68.868 0.031 0.000 0.939 91 T HN 0.296 nan 8.240 nan 0.000 0.506 92 D N 0.513 120.928 120.400 0.024 0.000 2.395 92 D HA 0.266 4.906 4.640 -0.000 0.000 0.213 92 D C 1.467 177.769 176.300 0.003 0.000 1.110 92 D CA 0.085 54.096 54.000 0.017 0.000 0.835 92 D CB -0.662 40.154 40.800 0.026 0.000 0.965 92 D HN 0.444 nan 8.370 nan 0.000 0.505 93 G N 2.003 110.803 108.800 -0.001 0.000 2.221 93 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 93 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 93 G C 0.458 175.339 174.900 -0.031 0.000 1.041 93 G CA 0.545 45.638 45.100 -0.012 0.000 0.807 93 G HN 0.559 nan 8.290 nan 0.000 0.502 94 D N -0.929 119.441 120.400 -0.050 0.000 2.339 94 D HA 0.360 5.000 4.640 -0.000 0.000 0.217 94 D C 1.761 177.997 176.300 -0.106 0.000 1.050 94 D CA 0.477 54.421 54.000 -0.094 0.000 0.856 94 D CB -0.476 40.234 40.800 -0.151 0.000 0.922 94 D HN 1.521 nan 8.370 nan 0.000 0.518 95 G N 0.558 109.315 108.800 -0.071 0.000 2.143 95 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.249 95 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.249 95 G C 0.094 174.952 174.900 -0.069 0.000 0.981 95 G CA 0.508 45.570 45.100 -0.063 0.000 0.665 95 G HN 0.750 nan 8.290 nan 0.000 0.528 96 K N -1.207 119.151 120.400 -0.070 0.000 2.466 96 K HA 0.824 5.144 4.320 -0.000 0.000 0.277 96 K C -0.992 175.646 176.600 0.064 0.000 1.039 96 K CA -1.369 54.901 56.287 -0.028 0.000 0.904 96 K CB 1.603 34.062 32.500 -0.069 0.000 1.506 96 K HN 0.108 nan 8.250 nan 0.000 0.441 97 I N 1.429 122.091 120.570 0.154 0.000 2.382 97 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 97 I C 0.166 176.557 176.117 0.456 0.000 1.002 97 I CA -0.632 60.804 61.300 0.227 0.000 1.135 97 I CB 1.808 39.880 38.000 0.120 0.000 1.288 97 I HN 0.859 nan 8.210 nan 0.000 0.448 98 G N 3.654 112.708 108.800 0.423 0.000 2.535 98 G HA2 0.401 4.361 3.960 -0.000 0.000 0.303 98 G HA3 0.401 4.361 3.960 -0.000 0.000 0.303 98 G C 1.157 176.001 174.900 -0.093 0.000 1.237 98 G CA -0.230 45.016 45.100 0.243 0.000 0.986 98 G HN 0.519 nan 8.290 nan 0.000 0.494 99 V N -1.828 117.716 119.914 -0.618 0.000 2.287 99 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 99 V C 2.156 178.073 176.094 -0.294 0.000 1.053 99 V CA 2.442 64.204 62.300 -0.897 0.000 1.027 99 V CB -0.676 30.657 31.823 -0.817 0.000 0.646 99 V HN 0.558 nan 8.190 nan 0.000 0.447 100 E N 0.552 120.654 120.200 -0.162 0.000 2.106 100 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 100 E C 2.205 178.801 176.600 -0.006 0.000 0.984 100 E CA 1.604 57.964 56.400 -0.067 0.000 0.806 100 E CB -0.296 29.377 29.700 -0.045 0.000 0.750 100 E HN 0.815 nan 8.360 nan 0.000 0.458 101 E N 0.037 120.260 120.200 0.039 0.000 2.106 101 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 101 E C 1.778 178.450 176.600 0.120 0.000 0.984 101 E CA 0.537 56.983 56.400 0.076 0.000 0.806 101 E CB -0.186 29.577 29.700 0.105 0.000 0.750 101 E HN 0.124 nan 8.360 nan 0.000 0.458 102 F N 1.906 121.872 119.950 0.026 0.000 2.113 102 F HA -0.207 4.320 4.527 0.000 0.000 0.297 102 F C 2.490 178.299 175.800 0.015 0.000 1.103 102 F CA 1.683 59.739 58.000 0.092 0.000 1.248 102 F CB -0.236 38.929 39.000 0.276 0.000 0.999 102 F HN -0.089 nan 8.300 nan 0.000 0.475 103 Q N 0.367 120.147 119.800 -0.034 0.000 2.112 103 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 103 Q C 2.174 178.086 176.000 -0.147 0.000 0.987 103 Q CA 2.559 58.282 55.803 -0.133 0.000 0.858 103 Q CB -0.648 28.054 28.738 -0.060 0.000 0.905 103 Q HN 0.381 nan 8.270 nan 0.000 0.420 104 S N -0.134 115.520 115.700 -0.075 0.000 2.368 104 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 104 S C 1.800 176.386 174.600 -0.024 0.000 1.030 104 S CA 1.238 59.417 58.200 -0.035 0.000 0.999 104 S CB -0.339 62.861 63.200 -0.000 0.000 0.844 104 S HN 0.387 nan 8.310 nan 0.000 0.459 105 L N 1.000 122.186 121.223 -0.063 0.000 2.012 105 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 105 L C 2.365 179.281 176.870 0.077 0.000 1.073 105 L CA 0.974 55.814 54.840 0.001 0.000 0.748 105 L CB -0.727 41.300 42.059 -0.052 0.000 0.891 105 L HN 0.186 nan 8.230 nan 0.000 0.431 106 V N -0.488 119.200 119.914 -0.377 0.000 2.392 106 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 106 V C 2.143 178.146 176.094 -0.152 0.000 1.059 106 V CA 1.563 63.500 62.300 -0.606 0.000 1.051 106 V CB -0.460 30.862 31.823 -0.834 0.000 0.658 106 V HN 0.371 nan 8.190 nan 0.000 0.455 107 K N -0.156 120.193 120.400 -0.086 0.000 2.417 107 K HA 0.364 4.684 4.320 -0.000 0.000 0.196 107 K C 0.707 177.333 176.600 0.043 0.000 1.023 107 K CA 0.328 56.604 56.287 -0.019 0.000 1.122 107 K CB 0.112 32.592 32.500 -0.034 0.000 0.850 107 K HN 0.466 nan 8.250 nan 0.000 0.521 108 A N 0.000 122.887 122.820 0.111 0.000 2.254 108 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 108 A CA 0.000 52.122 52.037 0.142 0.000 0.836 108 A CB 0.000 19.163 19.000 0.272 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486