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 1b9a_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFAGVLNDAD IAAALEACKA ADSFNHKAFF AKVGLTSKSA DDVKKAFAII DATA SEQUENCE AQDKSGFIEE DELKLFLQNF KADARALTDG ETKTFLKAGD SDGDGKIGVD DATA SEQUENCE EWTALVKA 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 0.000 177.379 177.584 -0.341 0.000 1.274 1 A CA 0.000 51.912 52.037 -0.208 0.000 0.836 1 A CB 0.000 18.801 19.000 -0.331 0.000 0.831 2 F N 1.291 121.217 119.950 -0.040 0.000 2.639 2 F HA 0.551 5.078 4.527 -0.000 0.000 0.302 2 F C 1.373 177.195 175.800 0.037 0.000 1.097 2 F CA 0.157 58.160 58.000 0.005 0.000 1.294 2 F CB 0.669 39.703 39.000 0.056 0.000 1.027 2 F HN 0.305 nan 8.300 nan 0.000 0.550 3 A N 0.236 123.131 122.820 0.125 0.000 2.545 3 A HA 0.408 4.728 4.320 -0.000 0.000 0.253 3 A C 1.487 179.117 177.584 0.078 0.000 1.074 3 A CA 1.027 53.121 52.037 0.095 0.000 0.760 3 A CB -0.713 18.317 19.000 0.050 0.000 1.005 3 A HN 0.943 nan 8.150 nan 0.000 0.506 4 G N 0.984 109.837 108.800 0.089 0.000 2.232 4 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 4 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 4 G C 0.721 175.679 174.900 0.096 0.000 0.996 4 G CA 0.551 45.694 45.100 0.073 0.000 0.626 4 G HN 1.271 nan 8.290 nan 0.000 0.509 5 V N 0.487 120.491 119.914 0.150 0.000 2.743 5 V HA 0.488 4.608 4.120 -0.000 0.000 0.237 5 V C 1.130 177.333 176.094 0.182 0.000 1.113 5 V CA 1.211 63.622 62.300 0.185 0.000 1.141 5 V CB 0.153 32.151 31.823 0.292 0.000 0.873 5 V HN 0.279 nan 8.190 nan 0.000 0.486 6 L N 2.336 123.690 121.223 0.219 0.000 2.346 6 L HA 0.506 4.846 4.340 -0.000 0.000 0.274 6 L C -0.439 176.508 176.870 0.127 0.000 1.007 6 L CA -0.624 54.307 54.840 0.153 0.000 0.818 6 L CB 1.610 43.758 42.059 0.148 0.000 1.284 6 L HN 0.369 nan 8.230 nan 0.000 0.424 7 N N 0.233 118.979 118.700 0.076 0.000 2.483 7 N HA 0.069 4.809 4.740 -0.000 0.000 0.269 7 N C -0.269 175.275 175.510 0.057 0.000 1.209 7 N CA -0.450 52.637 53.050 0.061 0.000 0.969 7 N CB 1.562 40.070 38.487 0.035 0.000 1.173 7 N HN 0.537 nan 8.380 nan 0.000 0.475 8 D N 0.876 121.311 120.400 0.057 0.000 2.178 8 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 8 D C 1.848 178.163 176.300 0.024 0.000 0.980 8 D CA 1.798 55.830 54.000 0.054 0.000 0.842 8 D CB -0.174 40.658 40.800 0.053 0.000 0.948 8 D HN 0.725 nan 8.370 nan 0.000 0.472 9 A N 1.264 124.090 122.820 0.011 0.000 1.851 9 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 9 A C 1.769 179.332 177.584 -0.036 0.000 1.195 9 A CA 1.899 53.931 52.037 -0.008 0.000 0.622 9 A CB -0.623 18.372 19.000 -0.009 0.000 0.831 9 A HN 0.055 nan 8.150 nan 0.000 0.444 10 D N 0.039 120.410 120.400 -0.048 0.000 2.117 10 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 10 D C 1.869 178.071 176.300 -0.164 0.000 0.987 10 D CA 1.269 55.208 54.000 -0.102 0.000 0.829 10 D CB -0.445 40.297 40.800 -0.095 0.000 0.961 10 D HN 0.543 nan 8.370 nan 0.000 0.460 11 I N 1.141 121.644 120.570 -0.112 0.000 2.286 11 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 11 I C 2.462 178.523 176.117 -0.094 0.000 1.115 11 I CA 0.905 62.129 61.300 -0.126 0.000 1.392 11 I CB -0.213 37.818 38.000 0.052 0.000 1.065 11 I HN -0.069 nan 8.210 nan 0.000 0.418 12 A N 0.801 123.594 122.820 -0.044 0.000 1.873 12 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 12 A C 2.553 180.107 177.584 -0.050 0.000 1.186 12 A CA 1.747 53.772 52.037 -0.020 0.000 0.616 12 A CB -0.770 18.228 19.000 -0.004 0.000 0.823 12 A HN 0.412 nan 8.150 nan 0.000 0.442 13 A N -0.285 122.485 122.820 -0.085 0.000 1.930 13 A HA 0.232 4.552 4.320 -0.000 0.000 0.217 13 A C 2.459 179.955 177.584 -0.148 0.000 1.175 13 A CA 1.876 53.856 52.037 -0.096 0.000 0.627 13 A CB -0.879 18.063 19.000 -0.097 0.000 0.815 13 A HN 0.977 nan 8.150 nan 0.000 0.443 14 A N -0.180 122.473 122.820 -0.277 0.000 1.898 14 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 14 A C 2.159 179.628 177.584 -0.191 0.000 1.181 14 A CA 1.417 53.167 52.037 -0.479 0.000 0.620 14 A CB -0.571 17.716 19.000 -1.190 0.000 0.819 14 A HN 0.455 nan 8.150 nan 0.000 0.442 15 L N -0.677 120.515 121.223 -0.052 0.000 2.056 15 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 15 L C 2.772 179.707 176.870 0.108 0.000 1.078 15 L CA 1.515 56.450 54.840 0.158 0.000 0.749 15 L CB -0.479 41.667 42.059 0.145 0.000 0.901 15 L HN 0.482 nan 8.230 nan 0.000 0.433 16 E N 0.887 121.110 120.200 0.039 0.000 2.058 16 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 16 E C 2.136 178.757 176.600 0.035 0.000 0.997 16 E CA 1.754 58.173 56.400 0.031 0.000 0.801 16 E CB 0.011 29.713 29.700 0.003 0.000 0.746 16 E HN 0.422 nan 8.360 nan 0.000 0.450 17 A N 0.710 123.539 122.820 0.015 0.000 1.908 17 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 17 A C 2.343 179.963 177.584 0.059 0.000 1.181 17 A CA 1.631 53.676 52.037 0.013 0.000 0.627 17 A CB -0.875 18.108 19.000 -0.029 0.000 0.818 17 A HN 0.543 nan 8.150 nan 0.000 0.445 18 C N -1.669 117.710 119.300 0.131 0.000 2.285 18 C HA 0.639 5.099 4.460 -0.000 0.000 0.361 18 C C 1.567 176.663 174.990 0.177 0.000 1.361 18 C CA -0.718 58.419 59.018 0.197 0.000 1.775 18 C CB -1.289 26.686 27.740 0.393 0.000 2.409 18 C HN 0.412 nan 8.230 nan 0.000 0.572 19 K N 2.547 123.016 120.400 0.115 0.000 1.984 19 K HA 0.193 4.513 4.320 -0.000 0.000 0.209 19 K C 1.344 177.994 176.600 0.083 0.000 1.046 19 K CA 1.538 57.881 56.287 0.094 0.000 0.934 19 K CB -0.536 32.003 32.500 0.065 0.000 0.717 19 K HN 0.689 nan 8.250 nan 0.000 0.438 20 A N 0.645 123.507 122.820 0.070 0.000 2.511 20 A HA 0.449 4.769 4.320 -0.000 0.000 0.242 20 A C -0.079 177.548 177.584 0.072 0.000 1.069 20 A CA 0.143 52.215 52.037 0.059 0.000 0.763 20 A CB -0.194 18.834 19.000 0.046 0.000 1.001 20 A HN 0.460 nan 8.150 nan 0.000 0.498 21 A N 2.753 125.610 122.820 0.061 0.000 2.565 21 A HA 0.374 4.694 4.320 -0.000 0.000 0.237 21 A C 0.794 178.421 177.584 0.070 0.000 1.053 21 A CA 0.831 52.906 52.037 0.064 0.000 0.755 21 A CB -0.180 18.849 19.000 0.047 0.000 0.980 21 A HN 1.138 nan 8.150 nan 0.000 0.506 22 D N 0.181 120.635 120.400 0.090 0.000 3.006 22 D HA -0.192 4.448 4.640 -0.000 0.000 0.205 22 D C 1.157 177.516 176.300 0.097 0.000 1.075 22 D CA 1.755 55.811 54.000 0.094 0.000 1.000 22 D CB -1.579 39.257 40.800 0.061 0.000 1.097 22 D HN 0.940 nan 8.370 nan 0.000 0.426 23 S N -0.720 115.047 115.700 0.112 0.000 2.558 23 S HA 0.082 4.552 4.470 -0.000 0.000 0.217 23 S C 0.569 175.234 174.600 0.109 0.000 0.975 23 S CA -0.499 57.752 58.200 0.085 0.000 0.912 23 S CB -0.000 63.245 63.200 0.075 0.000 0.776 23 S HN 0.290 nan 8.310 nan 0.000 0.526 24 F N 3.718 123.679 119.950 0.018 0.000 2.484 24 F HA 0.467 4.994 4.527 -0.000 0.000 0.360 24 F C 0.153 175.919 175.800 -0.057 0.000 1.101 24 F CA -0.298 57.707 58.000 0.008 0.000 1.251 24 F CB 0.494 39.508 39.000 0.024 0.000 1.132 24 F HN 0.148 nan 8.300 nan 0.000 0.570 25 N N 4.800 122.855 118.700 -1.075 0.000 2.533 25 N HA 0.043 4.783 4.740 -0.000 0.000 0.289 25 N C 0.780 175.401 175.510 -1.482 0.000 1.103 25 N CA -0.468 52.003 53.050 -0.965 0.000 0.877 25 N CB 0.581 38.750 38.487 -0.530 0.000 1.419 25 N HN 0.916 nan 8.380 nan 0.000 0.517 26 H N 3.087 121.188 119.070 -1.616 0.000 2.387 26 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 26 H C 1.017 175.655 175.328 -1.149 0.000 1.099 26 H CA 1.110 56.228 56.048 -1.551 0.000 1.315 26 H CB 0.326 28.893 29.762 -1.992 0.000 1.380 26 H HN 0.495 nan 8.280 nan 0.000 0.513 27 K N 1.031 120.539 120.400 -1.487 0.000 2.057 27 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 27 K C 2.518 178.864 176.600 -0.424 0.000 1.050 27 K CA 1.118 56.890 56.287 -0.859 0.000 0.935 27 K CB -0.115 31.957 32.500 -0.714 0.000 0.715 27 K HN 0.324 nan 8.250 nan 0.000 0.439 28 A N 0.391 122.951 122.820 -0.433 0.000 1.930 28 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 28 A C 1.929 179.419 177.584 -0.157 0.000 1.175 28 A CA 1.028 52.911 52.037 -0.257 0.000 0.627 28 A CB -0.642 18.201 19.000 -0.261 0.000 0.815 28 A HN 0.438 nan 8.150 nan 0.000 0.443 29 F N -0.416 119.345 119.950 -0.316 0.000 2.146 29 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 29 F C 1.924 177.802 175.800 0.129 0.000 1.096 29 F CA 1.187 59.135 58.000 -0.087 0.000 1.275 29 F CB -0.285 38.728 39.000 0.022 0.000 1.008 29 F HN 0.225 nan 8.300 nan 0.000 0.480 30 F N 0.646 120.709 119.950 0.190 0.000 2.091 30 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 30 F C 2.650 178.454 175.800 0.007 0.000 1.103 30 F CA 1.022 59.110 58.000 0.148 0.000 1.228 30 F CB -1.774 37.266 39.000 0.067 0.000 0.984 30 F HN 0.070 nan 8.300 nan 0.000 0.477 31 A N -0.391 122.517 122.820 0.146 0.000 1.855 31 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 31 A C 2.233 179.791 177.584 -0.043 0.000 1.191 31 A CA 1.983 54.035 52.037 0.024 0.000 0.613 31 A CB -0.668 18.318 19.000 -0.023 0.000 0.829 31 A HN 0.211 nan 8.150 nan 0.000 0.442 32 K N -0.272 120.062 120.400 -0.110 0.000 2.057 32 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 32 K C 1.629 178.100 176.600 -0.215 0.000 1.049 32 K CA 1.667 57.848 56.287 -0.177 0.000 0.931 32 K CB -0.809 31.541 32.500 -0.250 0.000 0.714 32 K HN 0.164 nan 8.250 nan 0.000 0.440 33 V N -0.490 119.253 119.914 -0.285 0.000 3.141 33 V HA 0.083 4.203 4.120 -0.000 0.000 0.265 33 V C 1.004 177.043 176.094 -0.091 0.000 1.126 33 V CA 1.479 63.616 62.300 -0.271 0.000 1.141 33 V CB -0.398 31.199 31.823 -0.376 0.000 0.743 33 V HN 0.674 nan 8.190 nan 0.000 0.492 34 G N -0.809 107.965 108.800 -0.043 0.000 2.141 34 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.231 34 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.231 34 G C 0.712 175.623 174.900 0.017 0.000 0.984 34 G CA 0.468 45.564 45.100 -0.007 0.000 0.660 34 G HN 0.442 nan 8.290 nan 0.000 0.525 35 L N 0.843 122.079 121.223 0.023 0.000 2.046 35 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 35 L C 3.269 180.106 176.870 -0.055 0.000 1.077 35 L CA 2.511 57.341 54.840 -0.017 0.000 0.747 35 L CB -0.697 41.285 42.059 -0.128 0.000 0.896 35 L HN 0.561 nan 8.230 nan 0.000 0.432 36 T N -3.756 110.774 114.554 -0.040 0.000 2.897 36 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 36 T C 1.567 176.259 174.700 -0.012 0.000 1.084 36 T CA 1.198 63.281 62.100 -0.028 0.000 1.123 36 T CB -0.433 68.445 68.868 0.018 0.000 0.865 36 T HN 0.438 nan 8.240 nan 0.000 0.496 37 S N -0.450 115.250 115.700 -0.000 0.000 2.572 37 S HA 0.316 4.786 4.470 -0.000 0.000 0.228 37 S C 0.441 175.051 174.600 0.017 0.000 0.963 37 S CA -0.833 57.371 58.200 0.007 0.000 0.939 37 S CB 0.006 63.210 63.200 0.007 0.000 0.804 37 S HN 0.176 nan 8.310 nan 0.000 0.480 38 K N 2.794 123.208 120.400 0.023 0.000 2.098 38 K HA 0.402 4.722 4.320 -0.000 0.000 0.257 38 K C 0.652 177.278 176.600 0.042 0.000 0.999 38 K CA -0.163 56.151 56.287 0.045 0.000 0.924 38 K CB 1.385 33.930 32.500 0.074 0.000 1.028 38 K HN 0.475 nan 8.250 nan 0.000 0.466 39 S N -0.128 115.603 115.700 0.051 0.000 2.596 39 S HA 0.142 4.612 4.470 -0.000 0.000 0.260 39 S C 1.316 175.950 174.600 0.057 0.000 1.336 39 S CA 0.019 58.246 58.200 0.046 0.000 0.993 39 S CB 0.772 63.999 63.200 0.045 0.000 0.923 39 S HN 0.573 nan 8.310 nan 0.000 0.567 40 A N 0.515 123.364 122.820 0.048 0.000 1.972 40 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 40 A C 1.731 179.359 177.584 0.073 0.000 1.169 40 A CA 1.560 53.630 52.037 0.055 0.000 0.635 40 A CB -0.971 18.052 19.000 0.038 0.000 0.810 40 A HN 0.843 nan 8.150 nan 0.000 0.446 41 D N 0.114 120.552 120.400 0.064 0.000 2.144 41 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 41 D C 1.292 177.647 176.300 0.092 0.000 0.978 41 D CA 1.103 55.143 54.000 0.066 0.000 0.833 41 D CB -0.250 40.578 40.800 0.048 0.000 0.961 41 D HN 0.392 nan 8.370 nan 0.000 0.470 42 D N -0.147 120.317 120.400 0.107 0.000 2.162 42 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 42 D C 2.157 178.588 176.300 0.217 0.000 0.967 42 D CA 0.293 54.381 54.000 0.147 0.000 0.840 42 D CB 0.287 41.172 40.800 0.142 0.000 0.972 42 D HN 0.045 nan 8.370 nan 0.000 0.482 43 V N 2.023 122.063 119.914 0.209 0.000 2.626 43 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 43 V C 2.440 178.793 176.094 0.431 0.000 1.067 43 V CA 1.673 64.161 62.300 0.314 0.000 1.081 43 V CB -0.452 31.483 31.823 0.188 0.000 0.686 43 V HN 0.310 nan 8.190 nan 0.000 0.468 44 K N 0.214 120.775 120.400 0.268 0.000 2.186 44 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 44 K C 2.015 178.732 176.600 0.196 0.000 1.052 44 K CA 0.916 57.343 56.287 0.233 0.000 0.965 44 K CB -0.209 32.365 32.500 0.122 0.000 0.746 44 K HN 0.283 nan 8.250 nan 0.000 0.457 45 K N 0.864 121.352 120.400 0.147 0.000 2.057 45 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 45 K C 2.347 178.964 176.600 0.028 0.000 1.050 45 K CA 1.278 57.596 56.287 0.051 0.000 0.935 45 K CB -0.215 32.302 32.500 0.029 0.000 0.715 45 K HN 0.281 nan 8.250 nan 0.000 0.439 46 A N 1.181 124.138 122.820 0.227 0.000 1.902 46 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 46 A C 1.996 179.612 177.584 0.055 0.000 1.181 46 A CA 1.230 53.496 52.037 0.382 0.000 0.623 46 A CB -0.682 18.760 19.000 0.737 0.000 0.818 46 A HN 0.356 nan 8.150 nan 0.000 0.443 47 F N 1.055 120.889 119.950 -0.194 0.000 2.075 47 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 47 F C 2.538 178.114 175.800 -0.374 0.000 1.113 47 F CA 1.322 58.937 58.000 -0.641 0.000 1.218 47 F CB -0.564 38.126 39.000 -0.518 0.000 0.984 47 F HN 0.246 nan 8.300 nan 0.000 0.472 48 A N 0.734 123.444 122.820 -0.182 0.000 1.948 48 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 48 A C 2.306 179.682 177.584 -0.347 0.000 1.177 48 A CA 2.182 54.079 52.037 -0.234 0.000 0.636 48 A CB -1.245 17.702 19.000 -0.089 0.000 0.815 48 A HN 0.559 nan 8.150 nan 0.000 0.449 49 I N -0.684 119.672 120.570 -0.356 0.000 2.162 49 I HA -0.197 3.973 4.170 -0.000 0.000 0.238 49 I C 2.257 178.153 176.117 -0.368 0.000 1.076 49 I CA 1.307 62.377 61.300 -0.383 0.000 1.353 49 I CB -0.381 37.284 38.000 -0.558 0.000 1.063 49 I HN 0.253 nan 8.210 nan 0.000 0.408 50 I N 1.160 121.496 120.570 -0.389 0.000 2.335 50 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 50 I C 2.558 178.417 176.117 -0.430 0.000 1.129 50 I CA 1.237 62.321 61.300 -0.360 0.000 1.402 50 I CB -0.455 37.342 38.000 -0.337 0.000 1.069 50 I HN 0.186 nan 8.210 nan 0.000 0.424 51 A N -0.552 121.873 122.820 -0.658 0.000 2.209 51 A HA -0.103 4.217 4.320 -0.000 0.000 0.212 51 A C 1.543 178.919 177.584 -0.346 0.000 1.158 51 A CA 0.725 52.394 52.037 -0.613 0.000 0.742 51 A CB -0.184 18.201 19.000 -1.024 0.000 0.790 51 A HN 0.582 nan 8.150 nan 0.000 0.472 52 Q N -0.971 118.649 119.800 -0.301 0.000 2.102 52 Q HA -0.347 3.993 4.340 -0.000 0.000 0.357 52 Q C 0.517 176.420 176.000 -0.163 0.000 1.653 52 Q CA 1.981 57.662 55.803 -0.204 0.000 0.907 52 Q CB -1.497 27.147 28.738 -0.156 0.000 1.812 52 Q HN 0.863 nan 8.270 nan 0.000 0.795 53 D N 0.987 121.312 120.400 -0.125 0.000 2.315 53 D HA 0.164 4.804 4.640 -0.000 0.000 0.275 53 D C 0.073 176.321 176.300 -0.087 0.000 1.218 53 D CA 0.168 54.115 54.000 -0.089 0.000 1.040 53 D CB 0.186 40.951 40.800 -0.057 0.000 1.123 53 D HN 0.307 nan 8.370 nan 0.000 0.541 54 K N -0.759 119.610 120.400 -0.052 0.000 3.010 54 K HA 0.205 4.525 4.320 -0.000 0.000 0.211 54 K C 0.559 177.152 176.600 -0.012 0.000 1.146 54 K CA -0.119 56.144 56.287 -0.040 0.000 1.070 54 K CB 0.427 32.906 32.500 -0.034 0.000 0.908 54 K HN 0.399 nan 8.250 nan 0.000 0.463 55 S N -0.501 115.207 115.700 0.012 0.000 2.562 55 S HA 0.058 4.528 4.470 -0.000 0.000 0.221 55 S C 1.549 176.198 174.600 0.080 0.000 0.975 55 S CA 0.462 58.719 58.200 0.095 0.000 0.918 55 S CB -0.083 63.206 63.200 0.148 0.000 0.772 55 S HN 0.557 nan 8.310 nan 0.000 0.531 56 G N 0.142 108.908 108.800 -0.057 0.000 2.184 56 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 56 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 56 G C -0.107 174.521 174.900 -0.453 0.000 0.975 56 G CA 0.482 45.422 45.100 -0.268 0.000 0.642 56 G HN 0.552 nan 8.290 nan 0.000 0.536 57 F N -0.857 119.183 119.950 0.150 0.000 2.626 57 F HA 0.654 5.181 4.527 -0.000 0.000 0.311 57 F C 0.349 176.143 175.800 -0.009 0.000 1.088 57 F CA -1.320 56.785 58.000 0.175 0.000 0.949 57 F CB 1.334 40.389 39.000 0.092 0.000 1.322 57 F HN -0.089 nan 8.300 nan 0.000 0.461 58 I N 2.197 122.877 120.570 0.184 0.000 2.269 58 I HA 0.224 4.394 4.170 -0.000 0.000 0.293 58 I C -0.310 175.814 176.117 0.012 0.000 1.106 58 I CA -0.383 60.888 61.300 -0.048 0.000 1.248 58 I CB 0.329 38.257 38.000 -0.120 0.000 1.444 58 I HN 0.516 nan 8.210 nan 0.000 0.497 59 E N 3.804 124.001 120.200 -0.005 0.000 2.392 59 E HA -0.010 4.340 4.350 -0.000 0.000 0.256 59 E C 1.086 177.654 176.600 -0.053 0.000 1.145 59 E CA -0.030 56.358 56.400 -0.019 0.000 0.929 59 E CB 0.674 30.361 29.700 -0.020 0.000 0.998 59 E HN 0.517 nan 8.360 nan 0.000 0.442 60 E N 1.204 121.373 120.200 -0.053 0.000 2.038 60 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 60 E C 1.226 177.791 176.600 -0.058 0.000 1.000 60 E CA 1.729 58.092 56.400 -0.062 0.000 0.803 60 E CB 0.031 29.704 29.700 -0.045 0.000 0.750 60 E HN 0.649 nan 8.360 nan 0.000 0.448 61 D N 0.285 120.657 120.400 -0.045 0.000 2.182 61 D HA -0.229 4.411 4.640 -0.000 0.000 0.201 61 D C 1.487 177.759 176.300 -0.047 0.000 0.986 61 D CA 1.326 55.302 54.000 -0.039 0.000 0.847 61 D CB -0.513 40.267 40.800 -0.033 0.000 0.942 61 D HN 0.423 nan 8.370 nan 0.000 0.467 62 E N 0.195 120.359 120.200 -0.060 0.000 2.047 62 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 62 E C 2.399 178.959 176.600 -0.067 0.000 0.987 62 E CA 0.172 56.528 56.400 -0.074 0.000 0.799 62 E CB -0.100 29.540 29.700 -0.101 0.000 0.752 62 E HN 0.244 nan 8.360 nan 0.000 0.449 63 L N 1.310 122.477 121.223 -0.094 0.000 2.013 63 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 63 L C 2.607 179.452 176.870 -0.042 0.000 1.073 63 L CA 1.451 56.214 54.840 -0.128 0.000 0.753 63 L CB -0.292 41.608 42.059 -0.265 0.000 0.890 63 L HN 0.120 nan 8.230 nan 0.000 0.432 64 K N 0.089 120.463 120.400 -0.044 0.000 2.173 64 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 64 K C 1.528 178.130 176.600 0.003 0.000 1.046 64 K CA 1.197 57.471 56.287 -0.021 0.000 0.929 64 K CB -0.051 32.436 32.500 -0.022 0.000 0.720 64 K HN 0.353 nan 8.250 nan 0.000 0.453 65 L N 0.924 122.154 121.223 0.011 0.000 2.728 65 L HA 0.061 4.401 4.340 -0.000 0.000 0.235 65 L C 1.274 178.175 176.870 0.051 0.000 1.197 65 L CA -0.496 54.353 54.840 0.015 0.000 0.992 65 L CB -0.264 41.785 42.059 -0.018 0.000 1.263 65 L HN 0.132 nan 8.230 nan 0.000 0.484 66 F N 1.583 121.498 119.950 -0.058 0.000 2.043 66 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 66 F C 2.027 177.892 175.800 0.108 0.000 1.118 66 F CA 1.938 59.947 58.000 0.015 0.000 1.202 66 F CB -0.086 38.949 39.000 0.058 0.000 0.965 66 F HN 0.016 nan 8.300 nan 0.000 0.482 67 L N -0.088 121.198 121.223 0.105 0.000 2.187 67 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 67 L C 2.369 179.339 176.870 0.167 0.000 1.100 67 L CA 1.354 56.277 54.840 0.138 0.000 0.765 67 L CB -0.936 41.196 42.059 0.121 0.000 0.904 67 L HN 0.327 nan 8.230 nan 0.000 0.437 68 Q N -0.213 119.621 119.800 0.057 0.000 2.291 68 Q HA -0.122 4.218 4.340 -0.000 0.000 0.205 68 Q C 1.800 177.791 176.000 -0.015 0.000 0.970 68 Q CA 0.788 56.612 55.803 0.035 0.000 0.876 68 Q CB -0.124 28.618 28.738 0.007 0.000 0.935 68 Q HN 0.578 nan 8.270 nan 0.000 0.455 69 N N 0.023 118.645 118.700 -0.130 0.000 2.309 69 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 69 N C 1.274 176.668 175.510 -0.195 0.000 1.018 69 N CA 1.122 54.032 53.050 -0.233 0.000 0.876 69 N CB -0.055 38.199 38.487 -0.389 0.000 0.972 69 N HN 0.236 nan 8.380 nan 0.000 0.434 70 F N 0.494 120.491 119.950 0.077 0.000 2.219 70 F HA 0.163 4.690 4.527 -0.000 0.000 0.294 70 F C 1.154 177.021 175.800 0.111 0.000 1.086 70 F CA 0.599 58.678 58.000 0.133 0.000 1.330 70 F CB 0.202 39.268 39.000 0.110 0.000 1.047 70 F HN -0.212 nan 8.300 nan 0.000 0.495 71 K N -0.214 120.342 120.400 0.259 0.000 2.613 71 K HA 0.536 4.856 4.320 -0.000 0.000 0.248 71 K C 0.521 177.183 176.600 0.103 0.000 0.959 71 K CA -0.218 56.167 56.287 0.164 0.000 0.855 71 K CB 1.574 34.174 32.500 0.167 0.000 1.143 71 K HN -0.003 nan 8.250 nan 0.000 0.437 72 A N 3.089 125.948 122.820 0.065 0.000 1.909 72 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 72 A C 1.240 178.847 177.584 0.038 0.000 1.223 72 A CA 2.489 54.548 52.037 0.036 0.000 0.658 72 A CB -0.596 18.418 19.000 0.023 0.000 0.831 72 A HN 0.924 nan 8.150 nan 0.000 0.462 73 D N -0.261 120.167 120.400 0.046 0.000 2.336 73 D HA 0.419 5.059 4.640 -0.000 0.000 0.229 73 D C 0.680 177.012 176.300 0.054 0.000 1.061 73 D CA 0.425 54.450 54.000 0.042 0.000 0.875 73 D CB -0.849 39.974 40.800 0.038 0.000 0.904 73 D HN 0.536 nan 8.370 nan 0.000 0.525 74 A N 1.108 123.971 122.820 0.072 0.000 2.475 74 A HA 0.271 4.591 4.320 -0.000 0.000 0.239 74 A C 0.871 178.493 177.584 0.064 0.000 1.087 74 A CA -0.397 51.692 52.037 0.086 0.000 0.779 74 A CB 0.124 19.199 19.000 0.124 0.000 1.036 74 A HN 0.453 nan 8.150 nan 0.000 0.506 75 R N 0.526 121.065 120.500 0.065 0.000 2.560 75 R HA 0.609 4.949 4.340 -0.000 0.000 0.270 75 R C 0.089 176.409 176.300 0.034 0.000 1.074 75 R CA 0.011 56.139 56.100 0.046 0.000 1.140 75 R CB 0.619 30.948 30.300 0.049 0.000 1.073 75 R HN 0.746 nan 8.270 nan 0.000 0.527 76 A N 3.156 125.988 122.820 0.021 0.000 2.351 76 A HA 0.337 4.657 4.320 -0.000 0.000 0.257 76 A C 0.299 177.879 177.584 -0.007 0.000 1.087 76 A CA -0.849 51.192 52.037 0.007 0.000 0.798 76 A CB 0.349 19.351 19.000 0.005 0.000 1.033 76 A HN 0.679 nan 8.150 nan 0.000 0.488 77 L N 0.774 121.976 121.223 -0.035 0.000 2.472 77 L HA 0.258 4.598 4.340 -0.000 0.000 0.260 77 L C 1.439 178.302 176.870 -0.011 0.000 1.209 77 L CA -0.279 54.524 54.840 -0.062 0.000 0.817 77 L CB 0.522 42.502 42.059 -0.131 0.000 1.106 77 L HN 0.959 nan 8.230 nan 0.000 0.479 78 T N -3.372 111.189 114.554 0.012 0.000 2.816 78 T HA 0.035 4.385 4.350 -0.000 0.000 0.282 78 T C 0.638 175.353 174.700 0.026 0.000 0.993 78 T CA -0.491 61.624 62.100 0.025 0.000 0.994 78 T CB 1.153 70.045 68.868 0.039 0.000 1.025 78 T HN 0.682 nan 8.240 nan 0.000 0.529 79 D N 0.792 121.206 120.400 0.023 0.000 2.117 79 D HA -0.024 4.616 4.640 -0.000 0.000 0.197 79 D C 2.266 178.588 176.300 0.035 0.000 0.987 79 D CA 1.943 55.956 54.000 0.022 0.000 0.829 79 D CB -0.846 39.964 40.800 0.017 0.000 0.961 79 D HN 0.716 nan 8.370 nan 0.000 0.460 80 G N 0.020 108.845 108.800 0.042 0.000 2.480 80 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 80 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 80 G C 1.602 176.550 174.900 0.080 0.000 1.200 80 G CA 0.907 46.039 45.100 0.053 0.000 0.782 80 G HN 0.359 nan 8.290 nan 0.000 0.554 81 E N -0.276 119.982 120.200 0.097 0.000 2.070 81 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 81 E C 2.817 179.520 176.600 0.172 0.000 1.004 81 E CA 1.634 58.130 56.400 0.160 0.000 0.805 81 E CB -0.261 29.532 29.700 0.154 0.000 0.744 81 E HN 0.359 nan 8.360 nan 0.000 0.451 82 T N 1.213 115.826 114.554 0.098 0.000 2.720 82 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 82 T C 1.672 176.424 174.700 0.087 0.000 1.037 82 T CA 1.028 63.175 62.100 0.078 0.000 1.144 82 T CB -0.035 68.841 68.868 0.015 0.000 0.864 82 T HN 0.007 nan 8.240 nan 0.000 0.444 83 K N 0.923 121.366 120.400 0.072 0.000 2.097 83 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 83 K C 2.542 179.196 176.600 0.089 0.000 1.050 83 K CA 1.164 57.487 56.287 0.060 0.000 0.938 83 K CB -0.959 31.567 32.500 0.044 0.000 0.718 83 K HN 0.332 nan 8.250 nan 0.000 0.442 84 T N 1.700 116.326 114.554 0.120 0.000 2.737 84 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 84 T C 1.534 176.343 174.700 0.182 0.000 1.038 84 T CA 0.867 63.044 62.100 0.129 0.000 1.144 84 T CB -0.291 68.651 68.868 0.124 0.000 0.866 84 T HN 0.064 nan 8.240 nan 0.000 0.434 85 F N 2.016 121.978 119.950 0.019 0.000 2.075 85 F HA -0.016 4.511 4.527 -0.000 0.000 0.297 85 F C 2.046 177.772 175.800 -0.124 0.000 1.113 85 F CA 0.530 58.476 58.000 -0.091 0.000 1.218 85 F CB -1.106 37.872 39.000 -0.037 0.000 0.984 85 F HN 0.060 nan 8.300 nan 0.000 0.472 86 L N 1.038 122.324 121.223 0.106 0.000 2.017 86 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 86 L C 2.479 179.373 176.870 0.041 0.000 1.073 86 L CA 2.264 57.099 54.840 -0.007 0.000 0.745 86 L CB -1.202 40.840 42.059 -0.029 0.000 0.894 86 L HN 0.200 nan 8.230 nan 0.000 0.432 87 K N -0.608 119.827 120.400 0.058 0.000 2.044 87 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 87 K C 1.937 178.573 176.600 0.059 0.000 1.049 87 K CA 1.644 57.962 56.287 0.052 0.000 0.927 87 K CB -0.316 32.216 32.500 0.052 0.000 0.713 87 K HN 0.468 nan 8.250 nan 0.000 0.443 88 A N 0.070 122.933 122.820 0.071 0.000 2.015 88 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 88 A C 2.184 179.810 177.584 0.070 0.000 1.163 88 A CA 1.672 53.750 52.037 0.069 0.000 0.646 88 A CB -0.580 18.469 19.000 0.082 0.000 0.806 88 A HN 0.569 nan 8.150 nan 0.000 0.448 89 G N -0.889 107.960 108.800 0.081 0.000 2.510 89 G HA2 0.031 3.991 3.960 -0.000 0.000 0.212 89 G HA3 0.031 3.991 3.960 -0.000 0.000 0.212 89 G C 0.460 175.430 174.900 0.117 0.000 1.151 89 G CA 0.713 45.887 45.100 0.122 0.000 0.817 89 G HN 0.447 nan 8.290 nan 0.000 0.534 90 D N 1.335 121.785 120.400 0.084 0.000 2.600 90 D HA 0.163 4.803 4.640 -0.000 0.000 0.226 90 D C 2.121 178.458 176.300 0.061 0.000 1.119 90 D CA 0.436 54.479 54.000 0.072 0.000 1.051 90 D CB 0.161 40.985 40.800 0.041 0.000 1.106 90 D HN 0.191 nan 8.370 nan 0.000 0.491 91 S N 2.088 117.831 115.700 0.072 0.000 2.359 91 S HA -0.281 4.189 4.470 -0.000 0.000 0.224 91 S C 1.494 176.121 174.600 0.044 0.000 1.035 91 S CA 1.210 59.444 58.200 0.057 0.000 1.018 91 S CB -0.376 62.860 63.200 0.061 0.000 0.876 91 S HN 0.527 nan 8.310 nan 0.000 0.448 92 D N 1.330 121.758 120.400 0.047 0.000 2.378 92 D HA 0.191 4.831 4.640 -0.000 0.000 0.227 92 D C 1.306 177.615 176.300 0.016 0.000 1.012 92 D CA 0.560 54.579 54.000 0.032 0.000 0.905 92 D CB -1.210 39.612 40.800 0.037 0.000 0.895 92 D HN 0.672 nan 8.370 nan 0.000 0.532 93 G N 1.753 110.563 108.800 0.016 0.000 2.323 93 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.292 93 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.292 93 G C 0.378 175.269 174.900 -0.015 0.000 1.040 93 G CA 0.573 45.675 45.100 0.004 0.000 0.942 93 G HN 0.599 nan 8.290 nan 0.000 0.506 94 D N -1.102 119.279 120.400 -0.031 0.000 2.363 94 D HA 0.352 4.992 4.640 -0.000 0.000 0.214 94 D C 1.708 177.959 176.300 -0.081 0.000 1.093 94 D CA 0.328 54.287 54.000 -0.067 0.000 0.837 94 D CB -0.387 40.347 40.800 -0.109 0.000 0.948 94 D HN 1.475 nan 8.370 nan 0.000 0.507 95 G N 0.795 109.565 108.800 -0.051 0.000 2.176 95 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 95 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 95 G C 0.151 175.020 174.900 -0.052 0.000 0.979 95 G CA 0.534 45.605 45.100 -0.048 0.000 0.641 95 G HN 0.727 nan 8.290 nan 0.000 0.530 96 K N -0.937 119.431 120.400 -0.053 0.000 2.469 96 K HA 0.830 5.150 4.320 -0.000 0.000 0.268 96 K C -0.954 175.692 176.600 0.078 0.000 1.027 96 K CA -1.367 54.911 56.287 -0.015 0.000 0.893 96 K CB 1.728 34.187 32.500 -0.068 0.000 1.460 96 K HN 0.132 nan 8.250 nan 0.000 0.449 97 I N 1.590 122.264 120.570 0.173 0.000 2.390 97 I HA 0.298 4.468 4.170 -0.000 0.000 0.283 97 I C 0.239 176.641 176.117 0.475 0.000 1.016 97 I CA -0.676 60.791 61.300 0.280 0.000 1.151 97 I CB 1.646 39.799 38.000 0.255 0.000 1.293 97 I HN 0.847 nan 8.210 nan 0.000 0.458 98 G N 3.440 112.522 108.800 0.469 0.000 2.588 98 G HA2 0.306 4.266 3.960 -0.000 0.000 0.281 98 G HA3 0.306 4.266 3.960 -0.000 0.000 0.281 98 G C 0.919 175.827 174.900 0.013 0.000 1.236 98 G CA -0.414 44.905 45.100 0.365 0.000 0.969 98 G HN 0.402 nan 8.290 nan 0.000 0.504 99 V N -0.078 119.548 119.914 -0.481 0.000 2.252 99 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 99 V C 2.445 178.425 176.094 -0.190 0.000 1.056 99 V CA 3.024 64.872 62.300 -0.754 0.000 1.022 99 V CB -0.595 30.792 31.823 -0.726 0.000 0.641 99 V HN 0.688 nan 8.190 nan 0.000 0.445 100 D N -0.318 120.030 120.400 -0.086 0.000 2.123 100 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 100 D C 2.184 178.524 176.300 0.066 0.000 0.992 100 D CA 1.872 55.872 54.000 0.000 0.000 0.833 100 D CB -0.270 40.538 40.800 0.014 0.000 0.954 100 D HN 0.677 nan 8.370 nan 0.000 0.455 101 E N -0.160 120.109 120.200 0.116 0.000 2.077 101 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 101 E C 2.018 178.760 176.600 0.236 0.000 0.989 101 E CA 0.507 57.008 56.400 0.168 0.000 0.800 101 E CB -0.186 29.636 29.700 0.203 0.000 0.746 101 E HN 0.445 nan 8.360 nan 0.000 0.452 102 W N 1.821 123.179 121.300 0.098 0.000 2.333 102 W HA -0.228 4.432 4.660 -0.000 0.000 0.316 102 W C 1.875 178.475 176.519 0.136 0.000 1.215 102 W CA 1.916 59.371 57.345 0.183 0.000 1.278 102 W CB -0.391 29.212 29.460 0.239 0.000 1.154 102 W HN 0.048 nan 8.180 nan 0.000 0.486 103 T N 1.539 116.147 114.554 0.090 0.000 2.635 103 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 103 T C 2.049 176.711 174.700 -0.065 0.000 1.040 103 T CA 2.615 64.695 62.100 -0.033 0.000 1.156 103 T CB -0.999 67.882 68.868 0.023 0.000 0.863 103 T HN 0.276 nan 8.240 nan 0.000 0.430 104 A N 1.313 124.133 122.820 0.001 0.000 1.865 104 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 104 A C 2.283 179.878 177.584 0.018 0.000 1.191 104 A CA 1.677 53.723 52.037 0.015 0.000 0.623 104 A CB -0.995 18.030 19.000 0.042 0.000 0.826 104 A HN 0.407 nan 8.150 nan 0.000 0.444 105 L N 0.144 121.390 121.223 0.039 0.000 2.043 105 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 105 L C 2.283 179.219 176.870 0.110 0.000 1.075 105 L CA 2.049 56.948 54.840 0.098 0.000 0.752 105 L CB -0.521 41.639 42.059 0.167 0.000 0.891 105 L HN 0.162 nan 8.230 nan 0.000 0.432 106 V N -0.984 118.870 119.914 -0.099 0.000 2.913 106 V HA -0.182 3.938 4.120 -0.000 0.000 0.260 106 V C 2.357 178.427 176.094 -0.040 0.000 1.098 106 V CA 1.359 63.555 62.300 -0.172 0.000 1.121 106 V CB -0.711 30.793 31.823 -0.532 0.000 0.714 106 V HN 0.349 nan 8.190 nan 0.000 0.487 107 K N 0.155 120.541 120.400 -0.022 0.000 2.356 107 K HA 0.361 4.681 4.320 -0.000 0.000 0.195 107 K C 0.981 177.594 176.600 0.023 0.000 1.037 107 K CA 0.484 56.769 56.287 -0.002 0.000 1.014 107 K CB -0.103 32.392 32.500 -0.008 0.000 0.815 107 K HN 0.487 nan 8.250 nan 0.000 0.507 108 A N 0.000 122.847 122.820 0.046 0.000 2.254 108 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 108 A CA 0.000 52.063 52.037 0.043 0.000 0.836 108 A CB 0.000 19.037 19.000 0.061 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486