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 1qy7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGAE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AI 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 0.919 121.325 120.400 0.010 0.000 2.469 2 K HA 0.714 5.035 4.320 0.000 0.000 0.254 2 K C -1.403 175.207 176.600 0.016 0.000 0.939 2 K CA -0.924 55.372 56.287 0.014 0.000 0.812 2 K CB 2.448 34.957 32.500 0.015 0.000 1.301 2 K HN 0.528 nan 8.250 nan 0.000 0.433 3 K N 2.336 122.750 120.400 0.023 0.000 2.213 3 K HA 0.464 4.784 4.320 0.000 0.000 0.270 3 K C -0.813 175.811 176.600 0.039 0.000 1.002 3 K CA -0.266 56.037 56.287 0.027 0.000 0.868 3 K CB 0.533 33.050 32.500 0.029 0.000 1.093 3 K HN 0.544 nan 8.250 nan 0.000 0.454 4 I N 4.056 124.646 120.570 0.034 0.000 2.362 4 I HA 0.297 4.467 4.170 0.000 0.000 0.289 4 I C -0.301 175.844 176.117 0.046 0.000 0.994 4 I CA -0.567 60.755 61.300 0.036 0.000 1.158 4 I CB 1.688 39.695 38.000 0.012 0.000 1.315 4 I HN 0.566 nan 8.210 nan 0.000 0.451 5 E N 5.452 125.701 120.200 0.082 0.000 2.222 5 E HA 0.765 5.115 4.350 0.000 0.000 0.267 5 E C -1.066 175.569 176.600 0.058 0.000 0.884 5 E CA -0.898 55.564 56.400 0.104 0.000 0.764 5 E CB 2.701 32.520 29.700 0.198 0.000 1.169 5 E HN 0.644 nan 8.360 nan 0.000 0.413 6 A N 3.486 126.315 122.820 0.016 0.000 2.393 6 A HA 0.554 4.874 4.320 0.000 0.000 0.306 6 A C -1.028 176.540 177.584 -0.027 0.000 1.050 6 A CA -0.707 51.297 52.037 -0.055 0.000 0.724 6 A CB 0.905 19.860 19.000 -0.075 0.000 1.248 6 A HN 0.460 nan 8.150 nan 0.000 0.424 7 I N 4.254 124.797 120.570 -0.046 0.000 2.328 7 I HA 0.405 4.575 4.170 0.000 0.000 0.287 7 I C 0.085 176.165 176.117 -0.060 0.000 1.012 7 I CA -0.091 61.200 61.300 -0.015 0.000 1.195 7 I CB 0.244 38.270 38.000 0.042 0.000 1.350 7 I HN 0.716 nan 8.210 nan 0.000 0.464 8 I N 3.565 124.091 120.570 -0.073 0.000 3.170 8 I HA 0.640 4.810 4.170 0.000 0.000 0.312 8 I C -0.068 175.974 176.117 -0.126 0.000 1.085 8 I CA -1.345 59.889 61.300 -0.111 0.000 0.999 8 I CB 1.771 39.690 38.000 -0.135 0.000 1.233 8 I HN 0.329 nan 8.210 nan 0.000 0.467 9 R N 2.140 122.525 120.500 -0.192 0.000 2.491 9 R HA 0.240 4.580 4.340 0.000 0.000 0.283 9 R C -1.855 174.306 176.300 -0.232 0.000 1.072 9 R CA -1.101 54.874 56.100 -0.207 0.000 1.048 9 R CB 0.330 30.426 30.300 -0.340 0.000 0.983 9 R HN 0.465 nan 8.270 nan 0.000 0.450 10 P HA -0.222 nan 4.420 nan 0.000 0.216 10 P C 0.813 178.095 177.300 -0.029 0.000 1.153 10 P CA 1.350 64.423 63.100 -0.046 0.000 0.858 10 P CB -0.004 31.704 31.700 0.014 0.000 0.789 11 F N -1.265 118.672 119.950 -0.023 0.000 2.546 11 F HA 0.081 4.608 4.527 0.000 0.000 0.298 11 F C 1.352 177.141 175.800 -0.018 0.000 1.120 11 F CA 0.891 58.879 58.000 -0.019 0.000 1.456 11 F CB -0.823 38.166 39.000 -0.018 0.000 1.088 11 F HN -0.274 nan 8.300 nan 0.000 0.572 12 K N 0.849 120.897 120.400 -0.586 0.000 2.404 12 K HA 0.105 4.426 4.320 0.000 0.000 0.194 12 K C 1.814 178.304 176.600 -0.184 0.000 1.023 12 K CA 0.163 56.191 56.287 -0.430 0.000 1.094 12 K CB -0.262 31.913 32.500 -0.542 0.000 0.841 12 K HN 0.377 nan 8.250 nan 0.000 0.523 13 L N 2.087 123.235 121.223 -0.126 0.000 1.978 13 L HA -0.246 4.094 4.340 0.000 0.000 0.218 13 L C 1.379 178.222 176.870 -0.044 0.000 1.075 13 L CA 2.119 56.916 54.840 -0.071 0.000 0.767 13 L CB -0.566 41.467 42.059 -0.043 0.000 0.890 13 L HN 0.088 nan 8.230 nan 0.000 0.434 14 D N -0.678 119.711 120.400 -0.019 0.000 2.149 14 D HA -0.217 4.423 4.640 0.000 0.000 0.198 14 D C 2.129 178.421 176.300 -0.012 0.000 0.990 14 D CA 1.396 55.391 54.000 -0.008 0.000 0.839 14 D CB -0.033 40.772 40.800 0.010 0.000 0.948 14 D HN 0.585 nan 8.370 nan 0.000 0.460 15 E N 0.161 120.351 120.200 -0.016 0.000 2.051 15 E HA -0.137 4.213 4.350 0.000 0.000 0.192 15 E C 2.093 178.675 176.600 -0.031 0.000 0.991 15 E CA 0.806 57.195 56.400 -0.018 0.000 0.799 15 E CB 0.179 29.868 29.700 -0.018 0.000 0.748 15 E HN 0.011 nan 8.360 nan 0.000 0.449 16 V N 1.493 121.377 119.914 -0.050 0.000 2.295 16 V HA -0.263 3.857 4.120 0.000 0.000 0.246 16 V C 2.507 178.580 176.094 -0.035 0.000 1.049 16 V CA 2.132 64.403 62.300 -0.049 0.000 1.024 16 V CB -0.553 31.229 31.823 -0.067 0.000 0.648 16 V HN 0.285 nan 8.190 nan 0.000 0.447 17 K N 0.166 120.547 120.400 -0.032 0.000 2.009 17 K HA -0.194 4.126 4.320 0.000 0.000 0.210 17 K C 2.096 178.686 176.600 -0.016 0.000 1.049 17 K CA 2.067 58.340 56.287 -0.023 0.000 0.929 17 K CB -0.290 32.198 32.500 -0.019 0.000 0.714 17 K HN 0.425 nan 8.250 nan 0.000 0.440 18 I N 0.914 121.476 120.570 -0.014 0.000 2.252 18 I HA -0.226 3.944 4.170 0.000 0.000 0.245 18 I C 2.530 178.641 176.117 -0.011 0.000 1.102 18 I CA 1.043 62.337 61.300 -0.010 0.000 1.385 18 I CB -0.387 37.610 38.000 -0.006 0.000 1.064 18 I HN 0.287 nan 8.210 nan 0.000 0.414 19 A N 0.842 123.654 122.820 -0.014 0.000 1.908 19 A HA -0.183 4.137 4.320 0.000 0.000 0.218 19 A C 2.141 179.717 177.584 -0.014 0.000 1.181 19 A CA 1.587 53.615 52.037 -0.014 0.000 0.627 19 A CB -0.639 18.350 19.000 -0.018 0.000 0.818 19 A HN 0.283 nan 8.150 nan 0.000 0.445 20 L N -0.676 120.538 121.223 -0.016 0.000 2.027 20 L HA -0.093 4.247 4.340 0.000 0.000 0.206 20 L C 2.600 179.463 176.870 -0.011 0.000 1.074 20 L CA 1.342 56.173 54.840 -0.015 0.000 0.745 20 L CB -0.858 41.191 42.059 -0.017 0.000 0.898 20 L HN 0.192 nan 8.230 nan 0.000 0.433 21 V N 0.013 119.921 119.914 -0.010 0.000 2.343 21 V HA -0.276 3.844 4.120 0.000 0.000 0.247 21 V C 2.197 178.287 176.094 -0.007 0.000 1.051 21 V CA 1.644 63.940 62.300 -0.008 0.000 1.036 21 V CB -0.681 31.137 31.823 -0.007 0.000 0.654 21 V HN 0.485 nan 8.190 nan 0.000 0.451 22 N N 0.347 119.043 118.700 -0.007 0.000 2.381 22 N HA -0.044 4.696 4.740 0.000 0.000 0.182 22 N C 1.491 176.998 175.510 -0.006 0.000 1.025 22 N CA 1.313 54.359 53.050 -0.006 0.000 0.888 22 N CB -0.235 38.249 38.487 -0.005 0.000 0.965 22 N HN 0.520 nan 8.380 nan 0.000 0.438 23 A N -0.583 122.233 122.820 -0.007 0.000 2.275 23 A HA 0.465 4.785 4.320 0.000 0.000 0.212 23 A C 1.348 178.928 177.584 -0.006 0.000 1.201 23 A CA 0.556 52.588 52.037 -0.007 0.000 0.843 23 A CB -0.209 18.786 19.000 -0.009 0.000 0.873 23 A HN 0.248 nan 8.150 nan 0.000 0.492 24 G N -0.666 108.131 108.800 -0.006 0.000 2.132 24 G HA2 -0.159 3.801 3.960 0.000 0.000 0.234 24 G HA3 -0.159 3.801 3.960 0.000 0.000 0.234 24 G C -0.160 174.737 174.900 -0.005 0.000 0.989 24 G CA 0.136 45.233 45.100 -0.005 0.000 0.676 24 G HN 0.351 nan 8.290 nan 0.000 0.522 25 I N 1.916 122.482 120.570 -0.006 0.000 2.337 25 I HA 0.382 4.552 4.170 0.000 0.000 0.285 25 I C 1.292 177.405 176.117 -0.007 0.000 1.041 25 I CA -0.534 60.762 61.300 -0.007 0.000 1.199 25 I CB 0.975 38.970 38.000 -0.008 0.000 1.370 25 I HN 0.387 nan 8.210 nan 0.000 0.470 26 V N 2.261 122.172 119.914 -0.005 0.000 3.380 26 V HA 0.445 4.565 4.120 0.000 0.000 0.307 26 V C 1.157 177.249 176.094 -0.004 0.000 1.434 26 V CA 0.430 62.727 62.300 -0.005 0.000 1.075 26 V CB 0.604 32.425 31.823 -0.004 0.000 0.954 26 V HN 0.636 nan 8.190 nan 0.000 0.444 27 G N 2.180 110.978 108.800 -0.004 0.000 3.440 27 G HA2 0.302 4.262 3.960 0.000 0.000 0.263 27 G HA3 0.302 4.262 3.960 0.000 0.000 0.263 27 G C 0.519 175.418 174.900 -0.003 0.000 1.236 27 G CA -0.063 45.036 45.100 -0.003 0.000 0.927 27 G HN 0.676 nan 8.290 nan 0.000 0.530 28 M N 0.468 120.065 119.600 -0.005 0.000 2.242 28 M HA 0.597 5.077 4.480 0.000 0.000 0.344 28 M C -0.228 176.069 176.300 -0.005 0.000 1.140 28 M CA -0.129 55.168 55.300 -0.005 0.000 1.160 28 M CB 1.083 33.678 32.600 -0.009 0.000 1.491 28 M HN -0.021 nan 8.290 nan 0.000 0.459 29 T N 0.377 114.929 114.554 -0.003 0.000 2.876 29 T HA 0.746 5.096 4.350 0.000 0.000 0.289 29 T C -0.712 173.985 174.700 -0.005 0.000 1.014 29 T CA -0.805 61.293 62.100 -0.003 0.000 0.986 29 T CB 1.781 70.648 68.868 -0.001 0.000 1.021 29 T HN 0.623 nan 8.240 nan 0.000 0.458 30 V N 2.608 122.517 119.914 -0.007 0.000 2.656 30 V HA 0.822 4.942 4.120 0.000 0.000 0.307 30 V C -0.087 176.001 176.094 -0.010 0.000 1.051 30 V CA -0.808 61.485 62.300 -0.011 0.000 0.893 30 V CB 1.878 33.692 31.823 -0.016 0.000 0.999 30 V HN 1.279 nan 8.190 nan 0.000 0.426 31 S N 2.259 117.953 115.700 -0.011 0.000 2.570 31 S HA 0.678 5.148 4.470 0.000 0.000 0.286 31 S C -0.954 173.633 174.600 -0.021 0.000 1.099 31 S CA -1.048 57.144 58.200 -0.013 0.000 0.913 31 S CB 2.008 65.204 63.200 -0.007 0.000 1.085 31 S HN 0.684 nan 8.310 nan 0.000 0.480 32 E N 0.947 121.132 120.200 -0.025 0.000 2.259 32 E HA 0.550 4.900 4.350 0.000 0.000 0.281 32 E C -0.071 176.501 176.600 -0.047 0.000 1.027 32 E CA -0.842 55.535 56.400 -0.039 0.000 0.838 32 E CB 1.445 31.122 29.700 -0.038 0.000 1.066 32 E HN 0.636 nan 8.360 nan 0.000 0.401 33 V N 0.093 119.966 119.914 -0.069 0.000 3.167 33 V HA 0.658 4.778 4.120 0.000 0.000 0.310 33 V C -0.697 175.293 176.094 -0.174 0.000 1.207 33 V CA -1.245 61.002 62.300 -0.088 0.000 1.059 33 V CB 2.148 33.940 31.823 -0.052 0.000 1.079 33 V HN 0.584 nan 8.190 nan 0.000 0.446 34 R N -0.240 120.100 120.500 -0.266 0.000 2.750 34 R HA 0.865 5.205 4.340 0.000 0.000 0.281 34 R C -0.243 175.715 176.300 -0.570 0.000 0.972 34 R CA -0.078 55.672 56.100 -0.584 0.000 0.912 34 R CB 2.273 31.979 30.300 -0.989 0.000 1.187 34 R HN 1.330 nan 8.270 nan 0.000 0.464 35 G N 1.080 109.516 108.800 -0.606 0.000 2.645 35 G HA2 0.483 4.443 3.960 0.000 0.000 0.292 35 G HA3 0.483 4.443 3.960 0.000 0.000 0.292 35 G C -1.576 173.223 174.900 -0.169 0.000 1.415 35 G CA -0.690 44.283 45.100 -0.211 0.000 0.785 35 G HN 0.289 nan 8.290 nan 0.000 0.483 36 F N 0.117 120.187 119.950 0.200 0.000 2.384 36 F HA 0.641 5.168 4.527 0.000 0.000 0.338 36 F C 1.077 176.938 175.800 0.102 0.000 1.103 36 F CA 0.781 58.900 58.000 0.198 0.000 1.157 36 F CB 2.090 41.206 39.000 0.193 0.000 1.167 36 F HN 0.652 nan 8.300 nan 0.000 0.529 37 G N 2.189 111.159 108.800 0.283 0.000 2.692 37 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 37 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 37 G C -1.592 173.398 174.900 0.149 0.000 1.423 37 G CA -1.186 44.010 45.100 0.159 0.000 0.843 37 G HN 0.504 nan 8.290 nan 0.000 0.486 38 R N -0.143 120.396 120.500 0.064 0.000 2.500 38 R HA 0.527 4.867 4.340 0.000 0.000 0.275 38 R C -0.420 175.884 176.300 0.007 0.000 1.051 38 R CA -0.537 55.573 56.100 0.017 0.000 1.088 38 R CB 1.367 31.520 30.300 -0.244 0.000 1.063 38 R HN 0.542 nan 8.270 nan 0.000 0.511 39 Q N 2.051 121.886 119.800 0.057 0.000 2.275 39 Q HA 0.172 4.512 4.340 0.000 0.000 0.266 39 Q C -1.111 174.949 176.000 0.101 0.000 1.002 39 Q CA -0.872 54.968 55.803 0.061 0.000 0.761 39 Q CB 1.284 30.074 28.738 0.087 0.000 1.255 39 Q HN 0.241 nan 8.270 nan 0.000 0.446 40 K N 1.705 122.138 120.400 0.055 0.000 2.485 40 K HA 0.192 4.512 4.320 0.000 0.000 0.277 40 K C 0.269 176.938 176.600 0.115 0.000 0.990 40 K CA 0.345 56.695 56.287 0.104 0.000 0.994 40 K CB 0.638 33.171 32.500 0.054 0.000 0.906 40 K HN 0.751 nan 8.250 nan 0.000 0.488 41 G N 1.450 110.333 108.800 0.139 0.000 2.521 41 G HA2 0.294 4.254 3.960 0.000 0.000 0.323 41 G HA3 0.294 4.254 3.960 0.000 0.000 0.323 41 G C -0.759 174.171 174.900 0.051 0.000 1.211 41 G CA -0.637 44.514 45.100 0.084 0.000 0.979 41 G HN 0.500 nan 8.290 nan 0.000 0.490 42 Q N -0.571 119.246 119.800 0.027 0.000 2.327 42 Q HA 0.508 4.848 4.340 0.000 0.000 0.254 42 Q C -0.091 175.904 176.000 -0.008 0.000 0.952 42 Q CA 0.208 56.017 55.803 0.010 0.000 0.884 42 Q CB 1.372 30.113 28.738 0.005 0.000 1.224 42 Q HN 0.495 nan 8.270 nan 0.000 0.422 43 T N 0.273 114.816 114.554 -0.018 0.000 2.775 43 T HA 0.164 4.514 4.350 0.000 0.000 0.320 43 T C -0.876 173.795 174.700 -0.049 0.000 1.597 43 T CA -0.530 61.539 62.100 -0.052 0.000 1.022 43 T CB 1.312 70.126 68.868 -0.090 0.000 1.485 43 T HN 0.702 nan 8.240 nan 0.000 0.494 44 E N 0.131 120.289 120.200 -0.070 0.000 2.572 44 E HA 0.221 4.571 4.350 0.000 0.000 0.220 44 E C 1.846 178.407 176.600 -0.065 0.000 0.945 44 E CA -0.355 56.017 56.400 -0.047 0.000 1.070 44 E CB 0.731 30.411 29.700 -0.034 0.000 1.090 44 E HN 0.402 nan 8.360 nan 0.000 0.506 45 R N 0.632 121.037 120.500 -0.160 0.000 2.060 45 R HA -0.002 4.338 4.340 0.000 0.000 0.225 45 R C 0.311 176.532 176.300 -0.132 0.000 1.155 45 R CA 1.395 57.339 56.100 -0.259 0.000 0.930 45 R CB -0.057 29.870 30.300 -0.623 0.000 0.829 45 R HN 0.091 nan 8.270 nan 0.000 0.433 46 Y N -2.992 117.323 120.300 0.025 0.000 2.687 46 Y HA 0.317 4.867 4.550 0.000 0.000 0.338 46 Y C -0.976 174.948 175.900 0.040 0.000 1.189 46 Y CA -1.736 56.381 58.100 0.028 0.000 1.097 46 Y CB 0.435 38.912 38.460 0.027 0.000 1.342 46 Y HN -0.137 nan 8.280 nan 0.000 0.461 47 R N 1.270 121.936 120.500 0.277 0.000 2.486 47 R HA 0.353 4.693 4.340 0.000 0.000 0.303 47 R C 1.164 177.622 176.300 0.263 0.000 0.958 47 R CA 2.064 58.279 56.100 0.191 0.000 1.077 47 R CB -0.490 29.882 30.300 0.119 0.000 0.921 47 R HN 1.613 nan 8.270 nan 0.000 0.406 48 G N 2.458 111.392 108.800 0.224 0.000 2.162 48 G HA2 -0.383 3.577 3.960 0.000 0.000 0.260 48 G HA3 -0.383 3.577 3.960 0.000 0.000 0.260 48 G C 0.790 175.933 174.900 0.405 0.000 0.976 48 G CA 0.468 45.759 45.100 0.317 0.000 0.655 48 G HN 0.833 nan 8.290 nan 0.000 0.533 49 A N -0.604 122.369 122.820 0.254 0.000 2.024 49 A HA 0.333 4.653 4.320 0.000 0.000 0.220 49 A C 1.044 178.630 177.584 0.004 0.000 1.164 49 A CA 2.039 54.104 52.037 0.045 0.000 0.643 49 A CB -0.032 18.643 19.000 -0.542 0.000 0.806 49 A HN 0.710 nan 8.150 nan 0.000 0.451 50 E N -2.434 117.797 120.200 0.051 0.000 2.343 50 E HA 0.569 4.919 4.350 0.000 0.000 0.278 50 E C -1.551 175.124 176.600 0.125 0.000 0.910 50 E CA -0.698 55.678 56.400 -0.039 0.000 0.757 50 E CB 1.936 31.610 29.700 -0.045 0.000 1.218 50 E HN 0.462 nan 8.360 nan 0.000 0.435 51 Y N -2.065 118.250 120.300 0.026 0.000 2.741 51 Y HA 0.595 5.145 4.550 0.000 0.000 0.339 51 Y C -1.032 174.891 175.900 0.038 0.000 1.226 51 Y CA -1.178 56.943 58.100 0.035 0.000 1.072 51 Y CB 0.734 39.221 38.460 0.045 0.000 1.331 51 Y HN 0.437 nan 8.280 nan 0.000 0.453 52 T N -1.051 113.688 114.554 0.309 0.000 2.924 52 T HA 0.767 5.117 4.350 0.000 0.000 0.291 52 T C -1.369 173.484 174.700 0.255 0.000 1.045 52 T CA -0.930 61.294 62.100 0.208 0.000 1.015 52 T CB 1.723 70.674 68.868 0.138 0.000 1.103 52 T HN 0.737 nan 8.240 nan 0.000 0.496 53 V N 2.758 122.800 119.914 0.214 0.000 2.350 53 V HA 0.463 4.583 4.120 0.000 0.000 0.276 53 V C -0.130 176.155 176.094 0.318 0.000 1.028 53 V CA -0.573 61.877 62.300 0.250 0.000 0.860 53 V CB 0.806 32.733 31.823 0.172 0.000 0.990 53 V HN 0.872 nan 8.190 nan 0.000 0.453 54 E N 3.048 123.448 120.200 0.334 0.000 2.281 54 E HA 0.428 4.778 4.350 0.000 0.000 0.262 54 E C -1.089 175.684 176.600 0.289 0.000 0.933 54 E CA -0.751 55.831 56.400 0.303 0.000 0.809 54 E CB 2.955 32.760 29.700 0.174 0.000 1.242 54 E HN 0.538 nan 8.360 nan 0.000 0.418 55 F N 2.571 122.463 119.950 -0.098 0.000 2.390 55 F HA 0.220 4.747 4.527 0.000 0.000 0.361 55 F C -0.647 175.046 175.800 -0.179 0.000 1.124 55 F CA -0.791 56.974 58.000 -0.391 0.000 1.149 55 F CB 0.177 38.913 39.000 -0.439 0.000 1.160 55 F HN 0.256 nan 8.300 nan 0.000 0.501 56 L N 2.469 123.493 121.223 -0.332 0.000 2.277 56 L HA 0.526 4.866 4.340 0.000 0.000 0.254 56 L C -1.023 175.655 176.870 -0.320 0.000 1.044 56 L CA -1.310 53.380 54.840 -0.249 0.000 0.842 56 L CB 1.027 43.032 42.059 -0.089 0.000 1.422 56 L HN 0.392 nan 8.230 nan 0.000 0.422 57 Q N 0.723 120.404 119.800 -0.199 0.000 2.332 57 Q HA 0.480 4.820 4.340 0.000 0.000 0.263 57 Q C -0.965 174.963 176.000 -0.120 0.000 0.979 57 Q CA 0.095 55.798 55.803 -0.167 0.000 0.885 57 Q CB 1.003 29.681 28.738 -0.100 0.000 1.218 57 Q HN 0.505 nan 8.270 nan 0.000 0.405 58 K N 1.656 121.984 120.400 -0.120 0.000 2.430 58 K HA 0.634 4.954 4.320 0.000 0.000 0.268 58 K C -1.139 175.419 176.600 -0.070 0.000 1.043 58 K CA -0.873 55.364 56.287 -0.083 0.000 0.899 58 K CB 1.554 34.008 32.500 -0.077 0.000 1.472 58 K HN 0.360 nan 8.250 nan 0.000 0.451 59 L N 1.206 122.393 121.223 -0.059 0.000 2.381 59 L HA 0.502 4.842 4.340 0.000 0.000 0.268 59 L C -0.819 176.031 176.870 -0.033 0.000 0.997 59 L CA -0.855 53.957 54.840 -0.047 0.000 0.818 59 L CB 2.122 44.150 42.059 -0.052 0.000 1.310 59 L HN 0.471 nan 8.230 nan 0.000 0.416 60 K N 3.599 123.988 120.400 -0.018 0.000 2.274 60 K HA 0.569 4.889 4.320 0.000 0.000 0.262 60 K C -1.575 175.024 176.600 -0.002 0.000 0.961 60 K CA -0.536 55.752 56.287 0.002 0.000 0.833 60 K CB 1.818 34.329 32.500 0.018 0.000 1.102 60 K HN 0.548 nan 8.250 nan 0.000 0.436 61 L N 3.637 124.858 121.223 -0.002 0.000 2.317 61 L HA 0.445 4.786 4.340 0.000 0.000 0.281 61 L C -0.999 175.876 176.870 0.008 0.000 1.024 61 L CA -0.383 54.453 54.840 -0.006 0.000 0.810 61 L CB 1.423 43.469 42.059 -0.022 0.000 1.240 61 L HN 0.754 nan 8.230 nan 0.000 0.427 62 E N 5.734 125.939 120.200 0.008 0.000 2.256 62 E HA 0.578 4.928 4.350 0.000 0.000 0.268 62 E C -1.455 175.150 176.600 0.008 0.000 0.877 62 E CA -0.533 55.876 56.400 0.015 0.000 0.757 62 E CB 2.861 32.571 29.700 0.017 0.000 1.183 62 E HN 0.458 nan 8.360 nan 0.000 0.418 63 I N 1.923 122.499 120.570 0.010 0.000 2.644 63 I HA 0.304 4.474 4.170 0.000 0.000 0.291 63 I C -0.933 175.190 176.117 0.009 0.000 1.180 63 I CA -1.082 60.221 61.300 0.005 0.000 1.040 63 I CB 2.221 40.221 38.000 0.000 0.000 1.255 63 I HN 0.189 nan 8.210 nan 0.000 0.422 64 V N 6.292 126.210 119.914 0.007 0.000 2.370 64 V HA 0.587 4.707 4.120 0.000 0.000 0.283 64 V C -0.016 176.081 176.094 0.005 0.000 1.023 64 V CA -0.517 61.788 62.300 0.007 0.000 0.857 64 V CB 1.684 33.511 31.823 0.007 0.000 0.985 64 V HN 0.546 nan 8.190 nan 0.000 0.443 65 V N 1.767 121.684 119.914 0.005 0.000 3.141 65 V HA 0.691 4.811 4.120 0.000 0.000 0.312 65 V C -0.336 175.760 176.094 0.004 0.000 1.157 65 V CA -1.133 61.169 62.300 0.003 0.000 1.041 65 V CB 2.009 33.833 31.823 0.001 0.000 1.071 65 V HN 0.764 nan 8.190 nan 0.000 0.441 66 E N 0.771 120.972 120.200 0.002 0.000 2.383 66 E HA 0.117 4.467 4.350 0.000 0.000 0.264 66 E C -0.004 176.598 176.600 0.003 0.000 1.050 66 E CA -0.085 56.317 56.400 0.002 0.000 0.896 66 E CB 0.713 30.414 29.700 0.001 0.000 0.982 66 E HN 0.740 nan 8.360 nan 0.000 0.424 67 D N 2.045 122.448 120.400 0.004 0.000 2.172 67 D HA -0.217 4.423 4.640 0.000 0.000 0.196 67 D C 1.672 177.973 176.300 0.003 0.000 0.999 67 D CA 1.629 55.631 54.000 0.004 0.000 0.856 67 D CB -0.245 40.557 40.800 0.004 0.000 0.934 67 D HN 0.551 nan 8.370 nan 0.000 0.453 68 A N 0.315 123.136 122.820 0.002 0.000 2.067 68 A HA -0.163 4.157 4.320 0.000 0.000 0.219 68 A C 1.939 179.523 177.584 -0.000 0.000 1.158 68 A CA 1.047 53.084 52.037 0.001 0.000 0.661 68 A CB -0.323 18.677 19.000 0.000 0.000 0.801 68 A HN 0.255 nan 8.150 nan 0.000 0.452 69 Q N -0.596 119.204 119.800 -0.001 0.000 2.392 69 Q HA 0.074 4.414 4.340 0.000 0.000 0.203 69 Q C 1.741 177.739 176.000 -0.003 0.000 0.917 69 Q CA 0.443 56.245 55.803 -0.002 0.000 0.939 69 Q CB 0.018 28.755 28.738 -0.002 0.000 1.063 69 Q HN 0.469 nan 8.270 nan 0.000 0.516 70 V N 1.858 121.771 119.914 -0.001 0.000 2.231 70 V HA -0.336 3.784 4.120 0.000 0.000 0.250 70 V C 1.608 177.699 176.094 -0.005 0.000 1.058 70 V CA 2.315 64.614 62.300 -0.001 0.000 1.022 70 V CB -0.503 31.322 31.823 0.002 0.000 0.640 70 V HN 0.347 nan 8.190 nan 0.000 0.445 71 D N -0.242 120.155 120.400 -0.005 0.000 2.158 71 D HA -0.147 4.493 4.640 0.000 0.000 0.197 71 D C 2.277 178.570 176.300 -0.010 0.000 0.995 71 D CA 1.928 55.923 54.000 -0.008 0.000 0.846 71 D CB -0.498 40.298 40.800 -0.006 0.000 0.941 71 D HN 0.472 nan 8.370 nan 0.000 0.456 72 T N 0.357 114.905 114.554 -0.009 0.000 2.708 72 T HA -0.088 4.262 4.350 0.000 0.000 0.266 72 T C 2.263 176.955 174.700 -0.013 0.000 1.037 72 T CA 0.840 62.934 62.100 -0.010 0.000 1.146 72 T CB -0.329 68.535 68.868 -0.008 0.000 0.865 72 T HN -0.014 nan 8.240 nan 0.000 0.435 73 V N 1.375 121.282 119.914 -0.012 0.000 2.343 73 V HA -0.120 4.001 4.120 0.000 0.000 0.247 73 V C 2.392 178.473 176.094 -0.021 0.000 1.051 73 V CA 1.358 63.648 62.300 -0.015 0.000 1.036 73 V CB -0.648 31.168 31.823 -0.012 0.000 0.654 73 V HN 0.476 nan 8.190 nan 0.000 0.451 74 I N 0.169 120.726 120.570 -0.022 0.000 2.163 74 I HA -0.251 3.919 4.170 0.000 0.000 0.243 74 I C 2.332 178.430 176.117 -0.032 0.000 1.085 74 I CA 1.684 62.965 61.300 -0.031 0.000 1.347 74 I CB -0.539 37.444 38.000 -0.029 0.000 1.044 74 I HN 0.313 nan 8.210 nan 0.000 0.408 75 D N 0.905 121.290 120.400 -0.025 0.000 2.123 75 D HA -0.172 4.468 4.640 0.000 0.000 0.196 75 D C 2.199 178.484 176.300 -0.025 0.000 0.992 75 D CA 1.109 55.095 54.000 -0.024 0.000 0.833 75 D CB -0.205 40.584 40.800 -0.018 0.000 0.954 75 D HN 0.161 nan 8.370 nan 0.000 0.455 76 K N 0.477 120.862 120.400 -0.024 0.000 2.026 76 K HA -0.031 4.289 4.320 0.000 0.000 0.208 76 K C 2.388 178.968 176.600 -0.032 0.000 1.048 76 K CA 0.393 56.665 56.287 -0.025 0.000 0.929 76 K CB -0.493 31.994 32.500 -0.021 0.000 0.713 76 K HN 0.270 nan 8.250 nan 0.000 0.439 77 I N 0.690 121.238 120.570 -0.038 0.000 2.179 77 I HA -0.264 3.906 4.170 0.000 0.000 0.242 77 I C 2.324 178.408 176.117 -0.056 0.000 1.088 77 I CA 0.899 62.169 61.300 -0.049 0.000 1.357 77 I CB -0.347 37.621 38.000 -0.054 0.000 1.051 77 I HN -0.143 nan 8.210 nan 0.000 0.409 78 V N 1.135 121.017 119.914 -0.053 0.000 2.287 78 V HA -0.316 3.804 4.120 0.000 0.000 0.248 78 V C 2.735 178.802 176.094 -0.045 0.000 1.053 78 V CA 2.104 64.372 62.300 -0.053 0.000 1.027 78 V CB -1.006 30.789 31.823 -0.047 0.000 0.646 78 V HN 0.507 nan 8.190 nan 0.000 0.447 79 A N -0.246 122.553 122.820 -0.036 0.000 1.902 79 A HA -0.084 4.236 4.320 0.000 0.000 0.217 79 A C 2.334 179.900 177.584 -0.030 0.000 1.181 79 A CA 2.144 54.164 52.037 -0.028 0.000 0.623 79 A CB -0.656 18.331 19.000 -0.022 0.000 0.818 79 A HN 0.584 nan 8.150 nan 0.000 0.443 80 A N -0.946 121.851 122.820 -0.037 0.000 2.021 80 A HA 0.439 4.759 4.320 0.000 0.000 0.216 80 A C 2.240 179.785 177.584 -0.064 0.000 1.163 80 A CA 1.409 53.421 52.037 -0.041 0.000 0.676 80 A CB -0.513 18.463 19.000 -0.040 0.000 0.818 80 A HN 0.956 nan 8.150 nan 0.000 0.453 81 A N -0.647 122.126 122.820 -0.078 0.000 2.147 81 A HA 0.209 4.529 4.320 0.000 0.000 0.211 81 A C 1.387 178.906 177.584 -0.107 0.000 1.160 81 A CA 0.050 52.017 52.037 -0.115 0.000 0.781 81 A CB -0.237 18.694 19.000 -0.117 0.000 0.842 81 A HN 0.457 nan 8.150 nan 0.000 0.475 82 R N 0.664 121.123 120.500 -0.068 0.000 2.543 82 R HA 0.218 4.559 4.340 0.000 0.000 0.277 82 R C 0.915 177.202 176.300 -0.020 0.000 1.074 82 R CA 1.078 57.151 56.100 -0.046 0.000 1.076 82 R CB 0.464 30.744 30.300 -0.033 0.000 0.993 82 R HN 0.304 nan 8.270 nan 0.000 0.459 83 T N -0.191 114.362 114.554 -0.001 0.000 2.954 83 T HA 0.235 4.586 4.350 0.000 0.000 0.252 83 T C 1.202 175.921 174.700 0.030 0.000 0.983 83 T CA 0.412 62.539 62.100 0.045 0.000 0.941 83 T CB 0.630 69.562 68.868 0.106 0.000 1.141 83 T HN 0.786 nan 8.240 nan 0.000 0.500 84 G N 1.291 110.098 108.800 0.011 0.000 2.213 84 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 84 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 84 G C -0.209 174.694 174.900 0.005 0.000 0.991 84 G CA 0.083 45.187 45.100 0.005 0.000 0.629 84 G HN 0.675 nan 8.290 nan 0.000 0.517 85 E N 0.524 120.731 120.200 0.012 0.000 2.248 85 E HA 0.538 4.888 4.350 0.000 0.000 0.272 85 E C 0.578 177.175 176.600 -0.006 0.000 1.008 85 E CA -1.128 55.274 56.400 0.004 0.000 0.856 85 E CB 1.317 31.027 29.700 0.015 0.000 1.120 85 E HN 0.126 nan 8.360 nan 0.000 0.397 86 I N 1.749 122.307 120.570 -0.020 0.000 2.752 86 I HA -0.035 4.135 4.170 0.000 0.000 0.289 86 I C 1.391 177.496 176.117 -0.020 0.000 1.197 86 I CA 1.350 62.636 61.300 -0.024 0.000 1.432 86 I CB -0.295 37.679 38.000 -0.045 0.000 1.359 86 I HN 0.981 nan 8.210 nan 0.000 0.571 87 G N 5.013 113.808 108.800 -0.008 0.000 2.168 87 G HA2 -0.191 3.769 3.960 0.000 0.000 0.197 87 G HA3 -0.191 3.769 3.960 0.000 0.000 0.197 87 G C 0.608 175.501 174.900 -0.012 0.000 0.997 87 G CA 0.017 45.117 45.100 0.001 0.000 0.658 87 G HN 0.529 nan 8.290 nan 0.000 0.513 88 D N 0.707 121.093 120.400 -0.024 0.000 2.263 88 D HA 0.354 4.995 4.640 0.000 0.000 0.208 88 D C 1.787 178.047 176.300 -0.067 0.000 0.971 88 D CA 2.586 56.557 54.000 -0.050 0.000 0.867 88 D CB -0.064 40.707 40.800 -0.049 0.000 0.929 88 D HN 1.724 nan 8.370 nan 0.000 0.492 89 G N -0.567 108.201 108.800 -0.054 0.000 2.592 89 G HA2 -0.123 3.837 3.960 0.000 0.000 0.684 89 G HA3 -0.123 3.837 3.960 0.000 0.000 0.684 89 G C -0.883 173.944 174.900 -0.121 0.000 1.291 89 G CA -0.720 44.339 45.100 -0.070 0.000 0.891 89 G HN 0.158 nan 8.290 nan 0.000 0.544 90 K N -1.054 119.223 120.400 -0.204 0.000 2.444 90 K HA 0.760 5.080 4.320 0.000 0.000 0.252 90 K C -0.651 175.594 176.600 -0.590 0.000 0.993 90 K CA -0.912 55.139 56.287 -0.394 0.000 0.847 90 K CB 2.407 34.604 32.500 -0.504 0.000 1.340 90 K HN 0.472 nan 8.250 nan 0.000 0.446 91 I N 1.809 122.005 120.570 -0.624 0.000 2.433 91 I HA 0.412 4.582 4.170 0.000 0.000 0.292 91 I C -1.191 174.565 176.117 -0.602 0.000 1.001 91 I CA -0.783 60.221 61.300 -0.494 0.000 1.119 91 I CB 0.992 38.857 38.000 -0.224 0.000 1.289 91 I HN 0.340 nan 8.210 nan 0.000 0.438 92 F N 4.962 124.910 119.950 -0.003 0.000 2.520 92 F HA 0.587 5.114 4.527 0.000 0.000 0.322 92 F C -0.180 175.618 175.800 -0.002 0.000 1.103 92 F CA -0.995 57.005 58.000 -0.000 0.000 0.926 92 F CB 1.819 40.821 39.000 0.002 0.000 1.154 92 F HN -0.052 nan 8.300 nan 0.000 0.453 93 V N 2.401 122.420 119.914 0.175 0.000 2.495 93 V HA 0.751 4.871 4.120 0.000 0.000 0.298 93 V C -0.441 175.704 176.094 0.086 0.000 1.031 93 V CA -0.610 61.748 62.300 0.096 0.000 0.871 93 V CB 1.591 33.447 31.823 0.055 0.000 0.988 93 V HN 0.879 nan 8.190 nan 0.000 0.432 94 S N 5.208 120.945 115.700 0.062 0.000 2.661 94 S HA 0.783 5.253 4.470 0.000 0.000 0.285 94 S C -3.197 171.419 174.600 0.027 0.000 1.138 94 S CA -1.652 56.572 58.200 0.040 0.000 0.855 94 S CB 2.676 65.895 63.200 0.032 0.000 1.136 94 S HN 0.521 nan 8.310 nan 0.000 0.484 95 P HA 0.478 nan 4.420 nan 0.000 0.282 95 P C -1.190 176.116 177.300 0.011 0.000 1.249 95 P CA -0.525 62.583 63.100 0.013 0.000 0.806 95 P CB 1.099 32.805 31.700 0.010 0.000 0.984 96 V N 3.193 123.112 119.914 0.009 0.000 2.482 96 V HA 0.124 4.244 4.120 0.000 0.000 0.295 96 V C 0.679 176.776 176.094 0.006 0.000 1.026 96 V CA -0.235 62.069 62.300 0.007 0.000 0.856 96 V CB 1.540 33.368 31.823 0.008 0.000 1.001 96 V HN 0.491 nan 8.190 nan 0.000 0.424 97 D N 2.846 123.249 120.400 0.004 0.000 2.194 97 D HA 0.012 4.652 4.640 0.000 0.000 0.204 97 D C 0.708 177.010 176.300 0.003 0.000 0.964 97 D CA 0.913 54.916 54.000 0.004 0.000 0.846 97 D CB 0.547 41.349 40.800 0.003 0.000 0.962 97 D HN 0.813 nan 8.370 nan 0.000 0.490 98 Q N -0.757 119.045 119.800 0.003 0.000 2.578 98 Q HA 0.481 4.821 4.340 0.000 0.000 0.284 98 Q C -1.244 174.757 176.000 0.003 0.000 0.960 98 Q CA -0.908 54.897 55.803 0.003 0.000 0.809 98 Q CB 1.627 30.366 28.738 0.002 0.000 1.462 98 Q HN -0.030 nan 8.270 nan 0.000 0.392 99 T N -0.943 113.612 114.554 0.002 0.000 2.893 99 T HA 0.802 5.152 4.350 0.000 0.000 0.293 99 T C -0.847 173.854 174.700 0.002 0.000 1.027 99 T CA -0.626 61.476 62.100 0.002 0.000 0.988 99 T CB 1.071 69.940 68.868 0.002 0.000 1.043 99 T HN 0.458 nan 8.240 nan 0.000 0.461 100 I N 1.442 122.013 120.570 0.001 0.000 2.499 100 I HA 0.483 4.653 4.170 0.000 0.000 0.288 100 I C 0.048 176.166 176.117 0.001 0.000 1.048 100 I CA -0.801 60.499 61.300 0.001 0.000 1.062 100 I CB 2.272 40.273 38.000 0.001 0.000 1.238 100 I HN 0.664 nan 8.210 nan 0.000 0.426 101 R N 5.609 126.110 120.500 0.001 0.000 2.216 101 R HA 0.438 4.778 4.340 0.000 0.000 0.332 101 R C 0.821 177.122 176.300 0.000 0.000 1.056 101 R CA -0.197 55.903 56.100 0.001 0.000 0.901 101 R CB 0.516 30.816 30.300 0.000 0.000 1.039 101 R HN 0.718 nan 8.270 nan 0.000 0.456 102 I N 3.539 124.109 120.570 0.000 0.000 2.163 102 I HA -0.351 3.819 4.170 0.000 0.000 0.243 102 I C 2.524 178.641 176.117 0.000 0.000 1.085 102 I CA 1.456 62.756 61.300 0.000 0.000 1.347 102 I CB -0.254 37.746 38.000 0.000 0.000 1.044 102 I HN 0.689 nan 8.210 nan 0.000 0.408 103 R N 0.602 121.102 120.500 0.000 0.000 2.091 103 R HA -0.198 4.142 4.340 0.000 0.000 0.238 103 R C 2.201 178.501 176.300 0.000 0.000 1.136 103 R CA 2.314 58.414 56.100 0.000 0.000 0.959 103 R CB -0.168 30.132 30.300 -0.000 0.000 0.856 103 R HN 0.542 nan 8.270 nan 0.000 0.437 104 T N -5.356 109.198 114.554 0.000 0.000 2.990 104 T HA 0.277 4.627 4.350 0.000 0.000 0.249 104 T C 1.310 176.010 174.700 0.000 0.000 1.039 104 T CA 0.451 62.551 62.100 0.000 0.000 1.036 104 T CB 0.959 69.827 68.868 0.000 0.000 0.994 104 T HN 0.396 nan 8.240 nan 0.000 0.489 105 G N 1.478 110.278 108.800 0.000 0.000 2.176 105 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 105 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 105 G C -0.190 174.710 174.900 0.000 0.000 0.979 105 G CA 0.033 45.133 45.100 0.000 0.000 0.641 105 G HN 0.669 nan 8.290 nan 0.000 0.530 106 E N 0.784 120.985 120.200 0.000 0.000 2.442 106 E HA 0.374 4.724 4.350 0.000 0.000 0.262 106 E C 0.412 177.013 176.600 0.001 0.000 1.004 106 E CA 0.635 57.035 56.400 0.000 0.000 0.928 106 E CB 0.402 30.102 29.700 0.000 0.000 0.937 106 E HN 0.424 nan 8.360 nan 0.000 0.446 107 K N 2.259 122.659 120.400 0.001 0.000 2.328 107 K HA 0.402 4.723 4.320 0.000 0.000 0.246 107 K C -0.700 175.901 176.600 0.001 0.000 0.955 107 K CA -0.922 55.366 56.287 0.001 0.000 0.817 107 K CB 1.540 34.041 32.500 0.001 0.000 1.208 107 K HN 0.261 nan 8.250 nan 0.000 0.432 108 N N 1.171 119.871 118.700 0.001 0.000 2.480 108 N HA 0.477 5.217 4.740 0.000 0.000 0.289 108 N C -2.030 173.481 175.510 0.002 0.000 1.073 108 N CA -0.240 52.810 53.050 0.001 0.000 0.885 108 N CB 1.986 40.474 38.487 0.002 0.000 1.421 108 N HN 0.733 nan 8.380 nan 0.000 0.503 109 A N 2.340 125.161 122.820 0.002 0.000 2.435 109 A HA 0.551 4.871 4.320 0.000 0.000 0.304 109 A C -0.863 176.722 177.584 0.002 0.000 1.064 109 A CA -0.713 51.325 52.037 0.002 0.000 0.727 109 A CB 1.126 20.127 19.000 0.002 0.000 1.284 109 A HN 0.522 nan 8.150 nan 0.000 0.415 110 D N 0.941 121.342 120.400 0.002 0.000 2.339 110 D HA 0.514 5.154 4.640 0.000 0.000 0.245 110 D C 0.353 176.654 176.300 0.002 0.000 1.115 110 D CA 0.620 54.621 54.000 0.003 0.000 0.917 110 D CB 1.544 42.345 40.800 0.003 0.000 1.192 110 D HN 0.729 nan 8.370 nan 0.000 0.428 111 A N 1.691 124.512 122.820 0.002 0.000 2.312 111 A HA 0.523 4.843 4.320 0.000 0.000 0.328 111 A C 0.601 178.186 177.584 0.002 0.000 1.158 111 A CA -0.789 51.249 52.037 0.002 0.000 0.821 111 A CB 0.471 19.472 19.000 0.002 0.000 1.170 111 A HN 0.509 nan 8.150 nan 0.000 0.490 112 I N 0.000 120.571 120.570 0.002 0.000 2.984 112 I HA 0.000 4.170 4.170 0.000 0.000 0.288 112 I CA 0.000 61.301 61.300 0.002 0.000 1.566 112 I CB 0.000 38.001 38.000 0.002 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494