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 2xux_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.611 176.600 0.018 0.000 0.000 2 K CA 0.000 56.302 56.287 0.025 0.000 0.000 2 K CB 0.000 32.521 32.500 0.035 0.000 0.000 3 L N 1.817 123.048 121.223 0.015 0.000 2.089 3 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 3 L C 1.987 178.863 176.870 0.009 0.000 1.079 3 L CA 2.375 57.221 54.840 0.011 0.000 0.758 3 L CB -0.348 41.717 42.059 0.009 0.000 0.891 3 L HN 0.536 nan 8.230 nan 0.000 0.433 4 S N -1.070 114.635 115.700 0.009 0.000 2.357 4 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 4 S C 1.637 176.242 174.600 0.008 0.000 1.031 4 S CA 0.988 59.192 58.200 0.008 0.000 0.982 4 S CB -0.430 62.775 63.200 0.007 0.000 0.853 4 S HN 0.478 nan 8.310 nan 0.000 0.458 5 E N 0.928 121.134 120.200 0.009 0.000 2.136 5 E HA -0.160 4.190 4.350 -0.000 0.000 0.202 5 E C 2.181 178.786 176.600 0.007 0.000 1.019 5 E CA 1.675 58.080 56.400 0.009 0.000 0.819 5 E CB -0.647 29.060 29.700 0.013 0.000 0.739 5 E HN 0.465 nan 8.360 nan 0.000 0.458 6 V N 1.160 121.079 119.914 0.008 0.000 2.237 6 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 6 V C 2.211 178.308 176.094 0.005 0.000 1.046 6 V CA 1.942 64.246 62.300 0.007 0.000 1.007 6 V CB -0.493 31.335 31.823 0.008 0.000 0.638 6 V HN 0.208 nan 8.190 nan 0.000 0.445 7 R N -0.269 120.234 120.500 0.005 0.000 2.241 7 R HA -0.150 4.190 4.340 -0.000 0.000 0.224 7 R C 2.263 178.565 176.300 0.003 0.000 1.101 7 R CA 0.981 57.084 56.100 0.004 0.000 0.995 7 R CB -0.250 30.053 30.300 0.004 0.000 0.870 7 R HN 0.499 nan 8.270 nan 0.000 0.463 8 K N 1.157 121.560 120.400 0.004 0.000 1.980 8 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 8 K C 2.028 178.629 176.600 0.002 0.000 1.043 8 K CA 1.225 57.514 56.287 0.003 0.000 0.938 8 K CB 0.068 32.570 32.500 0.003 0.000 0.724 8 K HN 0.113 nan 8.250 nan 0.000 0.438 9 Q N 0.569 120.371 119.800 0.002 0.000 2.156 9 Q HA -0.251 4.088 4.340 -0.000 0.000 0.211 9 Q C 2.177 178.178 176.000 0.002 0.000 0.995 9 Q CA 1.828 57.632 55.803 0.002 0.000 0.877 9 Q CB -0.230 28.509 28.738 0.002 0.000 0.920 9 Q HN 0.346 nan 8.270 nan 0.000 0.416 10 L N 0.282 121.506 121.223 0.002 0.000 1.961 10 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 10 L C 2.378 179.249 176.870 0.002 0.000 1.075 10 L CA 1.351 56.192 54.840 0.002 0.000 0.749 10 L CB -0.583 41.477 42.059 0.002 0.000 0.890 10 L HN 0.280 nan 8.230 nan 0.000 0.433 11 E N 0.075 120.277 120.200 0.002 0.000 2.048 11 E HA -0.292 4.058 4.350 -0.000 0.000 0.202 11 E C 2.021 178.622 176.600 0.001 0.000 1.021 11 E CA 1.727 58.128 56.400 0.002 0.000 0.825 11 E CB -0.161 29.540 29.700 0.002 0.000 0.756 11 E HN 0.470 nan 8.360 nan 0.000 0.454 12 E N -0.143 120.058 120.200 0.001 0.000 2.209 12 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 12 E C 1.902 178.502 176.600 0.000 0.000 0.993 12 E CA 0.876 57.277 56.400 0.001 0.000 0.819 12 E CB -0.050 29.651 29.700 0.001 0.000 0.745 12 E HN 0.237 nan 8.360 nan 0.000 0.477 13 A N 1.305 124.125 122.820 0.001 0.000 1.903 13 A HA -0.054 4.266 4.320 -0.000 0.000 0.213 13 A C 1.917 179.502 177.584 0.000 0.000 1.185 13 A CA 0.291 52.329 52.037 0.000 0.000 0.628 13 A CB -0.077 18.924 19.000 0.000 0.000 0.830 13 A HN 0.007 nan 8.150 nan 0.000 0.446 14 R N 0.711 121.211 120.500 0.001 0.000 2.388 14 R HA -0.142 4.198 4.340 -0.000 0.000 0.233 14 R C 0.220 176.520 176.300 0.001 0.000 1.156 14 R CA 1.495 57.595 56.100 0.001 0.000 1.036 14 R CB -0.592 29.708 30.300 0.001 0.000 0.847 14 R HN 0.795 nan 8.270 nan 0.000 0.483 15 K N -0.107 120.294 120.400 0.000 0.000 3.174 15 K HA 0.265 4.585 4.320 -0.000 0.000 0.207 15 K C 0.510 177.110 176.600 -0.000 0.000 1.190 15 K CA -0.129 56.158 56.287 0.000 0.000 1.054 15 K CB 0.327 32.827 32.500 0.000 0.000 1.154 15 K HN 0.002 nan 8.250 nan 0.000 0.495 16 L N 0.523 121.746 121.223 -0.000 0.000 3.217 16 L HA 0.122 4.462 4.340 -0.000 0.000 0.288 16 L C -0.225 176.644 176.870 -0.001 0.000 1.202 16 L CA -0.334 54.506 54.840 -0.000 0.000 1.027 16 L CB 0.403 42.462 42.059 -0.001 0.000 1.427 16 L HN 0.677 nan 8.230 nan 0.000 0.600 17 S N -0.304 115.396 115.700 -0.000 0.000 3.795 17 S HA -0.139 4.331 4.470 -0.000 0.000 0.682 17 S C -1.764 172.835 174.600 -0.000 0.000 1.792 17 S CA -0.061 58.139 58.200 -0.000 0.000 1.892 17 S CB -1.686 61.514 63.200 -0.001 0.000 0.343 17 S HN 0.168 nan 8.310 nan 0.000 1.341 18 P HA -0.125 nan 4.420 nan 0.000 0.199 18 P C 1.858 179.157 177.300 -0.001 0.000 1.085 18 P CA 1.967 65.067 63.100 -0.000 0.000 0.924 18 P CB -0.803 30.896 31.700 -0.000 0.000 0.736 19 V N 0.978 120.892 119.914 -0.001 0.000 2.277 19 V HA -0.352 3.768 4.120 -0.000 0.000 0.256 19 V C 2.764 178.857 176.094 -0.001 0.000 1.069 19 V CA 3.124 65.423 62.300 -0.001 0.000 1.096 19 V CB -2.162 29.660 31.823 -0.001 0.000 0.741 19 V HN 0.301 nan 8.190 nan 0.000 0.470 20 E N 0.623 120.822 120.200 -0.001 0.000 2.012 20 E HA -0.246 4.104 4.350 -0.000 0.000 0.211 20 E C 1.953 178.552 176.600 -0.001 0.000 1.029 20 E CA 2.371 58.770 56.400 -0.002 0.000 0.867 20 E CB -0.903 28.797 29.700 -0.001 0.000 0.790 20 E HN 0.447 nan 8.360 nan 0.000 0.482 21 L N 0.314 121.536 121.223 -0.001 0.000 2.173 21 L HA -0.427 3.913 4.340 -0.000 0.000 0.239 21 L C 2.689 179.559 176.870 -0.001 0.000 1.123 21 L CA 2.534 57.373 54.840 -0.001 0.000 0.847 21 L CB -0.854 41.205 42.059 -0.000 0.000 0.940 21 L HN 0.430 nan 8.230 nan 0.000 0.450 22 E N -0.271 119.928 120.200 -0.001 0.000 2.035 22 E HA -0.298 4.052 4.350 -0.000 0.000 0.204 22 E C 2.049 178.648 176.600 -0.001 0.000 1.025 22 E CA 1.762 58.162 56.400 -0.001 0.000 0.835 22 E CB -0.302 29.398 29.700 -0.000 0.000 0.764 22 E HN 0.498 nan 8.360 nan 0.000 0.457 23 K N 0.657 121.056 120.400 -0.002 0.000 2.228 23 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 23 K C 2.284 178.882 176.600 -0.003 0.000 1.045 23 K CA 0.882 57.167 56.287 -0.003 0.000 0.931 23 K CB -0.309 32.189 32.500 -0.003 0.000 0.727 23 K HN 0.228 nan 8.250 nan 0.000 0.458 24 L N 0.863 122.084 121.223 -0.003 0.000 1.993 24 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 24 L C 2.231 179.100 176.870 -0.003 0.000 1.074 24 L CA 1.077 55.916 54.840 -0.003 0.000 0.746 24 L CB -0.291 41.767 42.059 -0.003 0.000 0.896 24 L HN -0.101 nan 8.230 nan 0.000 0.435 25 V N 0.076 119.989 119.914 -0.001 0.000 2.370 25 V HA -0.327 3.793 4.120 -0.000 0.000 0.252 25 V C 2.301 178.395 176.094 -0.000 0.000 1.068 25 V CA 1.823 64.123 62.300 -0.000 0.000 1.061 25 V CB -1.130 30.694 31.823 0.001 0.000 0.656 25 V HN 0.460 nan 8.190 nan 0.000 0.455 26 R N -0.187 120.312 120.500 -0.001 0.000 2.362 26 R HA -0.040 4.300 4.340 -0.000 0.000 0.204 26 R C 1.458 177.755 176.300 -0.004 0.000 1.088 26 R CA 0.648 56.747 56.100 -0.002 0.000 1.121 26 R CB -0.107 30.191 30.300 -0.003 0.000 0.954 26 R HN 0.706 nan 8.270 nan 0.000 0.478 27 E N -1.077 119.120 120.200 -0.004 0.000 2.717 27 E HA 0.063 4.413 4.350 -0.000 0.000 0.204 27 E C 1.337 177.933 176.600 -0.005 0.000 0.911 27 E CA -0.434 55.961 56.400 -0.007 0.000 1.370 27 E CB 0.310 30.005 29.700 -0.009 0.000 1.315 27 E HN -0.095 nan 8.360 nan 0.000 0.643 28 K N 1.590 121.988 120.400 -0.003 0.000 2.152 28 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 28 K C 1.804 178.404 176.600 0.002 0.000 1.048 28 K CA 1.072 57.358 56.287 -0.003 0.000 0.933 28 K CB 0.021 32.519 32.500 -0.002 0.000 0.721 28 K HN -0.011 nan 8.250 nan 0.000 0.447 29 K N 0.524 120.927 120.400 0.005 0.000 1.965 29 K HA -0.144 4.176 4.320 -0.000 0.000 0.214 29 K C 2.036 178.644 176.600 0.014 0.000 1.042 29 K CA 1.311 57.606 56.287 0.014 0.000 0.950 29 K CB -0.701 31.808 32.500 0.015 0.000 0.733 29 K HN 0.231 nan 8.250 nan 0.000 0.441 30 R N 1.560 122.062 120.500 0.004 0.000 2.228 30 R HA -0.224 4.116 4.340 -0.000 0.000 0.264 30 R C 1.808 178.100 176.300 -0.014 0.000 1.179 30 R CA 1.988 58.081 56.100 -0.011 0.000 0.998 30 R CB -0.271 30.015 30.300 -0.022 0.000 0.885 30 R HN 0.300 nan 8.270 nan 0.000 0.466 31 E N 0.691 120.887 120.200 -0.006 0.000 2.006 31 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 31 E C 2.159 178.767 176.600 0.012 0.000 0.993 31 E CA 1.415 57.812 56.400 -0.006 0.000 0.808 31 E CB -0.227 29.468 29.700 -0.008 0.000 0.764 31 E HN 0.392 nan 8.360 nan 0.000 0.449 32 L N 0.962 122.196 121.223 0.019 0.000 1.978 32 L HA -0.289 4.051 4.340 -0.000 0.000 0.218 32 L C 2.816 179.733 176.870 0.079 0.000 1.075 32 L CA 1.495 56.355 54.840 0.034 0.000 0.767 32 L CB -0.284 41.789 42.059 0.024 0.000 0.890 32 L HN 0.332 nan 8.230 nan 0.000 0.434 33 M N -0.582 119.079 119.600 0.102 0.000 2.088 33 M HA -0.335 4.145 4.480 -0.000 0.000 0.256 33 M C 2.146 178.629 176.300 0.305 0.000 1.071 33 M CA 2.521 57.950 55.300 0.216 0.000 1.097 33 M CB -0.287 32.423 32.600 0.184 0.000 1.315 33 M HN 0.237 nan 8.290 nan 0.000 0.406 34 E N 0.552 120.806 120.200 0.090 0.000 2.085 34 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 34 E C 1.887 178.557 176.600 0.117 0.000 0.994 34 E CA 1.596 58.011 56.400 0.026 0.000 0.801 34 E CB -0.682 28.985 29.700 -0.056 0.000 0.743 34 E HN 0.664 nan 8.360 nan 0.000 0.453 35 L N 0.624 121.900 121.223 0.087 0.000 1.970 35 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 35 L C 2.767 179.692 176.870 0.091 0.000 1.071 35 L CA 2.273 57.153 54.840 0.067 0.000 0.751 35 L CB -0.432 41.645 42.059 0.030 0.000 0.889 35 L HN 0.246 nan 8.230 nan 0.000 0.432 36 R N -1.199 119.362 120.500 0.102 0.000 2.096 36 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 36 R C 2.175 178.519 176.300 0.073 0.000 1.127 36 R CA 1.695 57.833 56.100 0.063 0.000 0.968 36 R CB -1.232 29.080 30.300 0.020 0.000 0.861 36 R HN 0.153 nan 8.270 nan 0.000 0.440 37 F N 2.612 122.559 119.950 -0.006 0.000 2.063 37 F HA -0.312 4.215 4.527 0.000 0.000 0.297 37 F C 2.758 178.556 175.800 -0.003 0.000 1.099 37 F CA 2.674 60.672 58.000 -0.004 0.000 1.220 37 F CB -0.444 38.553 39.000 -0.004 0.000 0.972 37 F HN 0.268 nan 8.300 nan 0.000 0.487 38 Q N -0.727 119.190 119.800 0.195 0.000 2.354 38 Q HA 0.188 4.528 4.340 -0.000 0.000 0.203 38 Q C 1.840 177.872 176.000 0.054 0.000 0.933 38 Q CA 0.772 56.637 55.803 0.103 0.000 0.901 38 Q CB -0.569 28.220 28.738 0.085 0.000 1.007 38 Q HN 0.265 nan 8.270 nan 0.000 0.495 39 A N 1.541 124.388 122.820 0.046 0.000 2.259 39 A HA -0.081 4.239 4.320 -0.000 0.000 0.212 39 A C 1.829 179.415 177.584 0.004 0.000 1.178 39 A CA 1.220 53.271 52.037 0.022 0.000 0.734 39 A CB -0.396 18.616 19.000 0.019 0.000 0.774 39 A HN 0.516 nan 8.150 nan 0.000 0.481 40 S N -1.186 114.513 115.700 -0.003 0.000 2.787 40 S HA 0.146 4.616 4.470 -0.000 0.000 0.255 40 S C 0.736 175.331 174.600 -0.009 0.000 1.051 40 S CA 0.245 58.432 58.200 -0.021 0.000 1.124 40 S CB -0.829 62.335 63.200 -0.061 0.000 1.104 40 S HN 0.802 nan 8.310 nan 0.000 0.623 41 I N 0.012 120.590 120.570 0.012 0.000 3.525 41 I HA 0.660 4.830 4.170 -0.000 0.000 0.311 41 I C 1.243 177.370 176.117 0.016 0.000 1.329 41 I CA 0.060 61.372 61.300 0.020 0.000 1.382 41 I CB -1.010 37.015 38.000 0.042 0.000 1.328 41 I HN 0.345 nan 8.210 nan 0.000 0.493 42 G N 2.495 111.300 108.800 0.009 0.000 3.729 42 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.327 42 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.327 42 G C 0.370 175.278 174.900 0.013 0.000 1.293 42 G CA 0.720 45.825 45.100 0.008 0.000 1.011 42 G HN 0.620 nan 8.290 nan 0.000 0.673 43 Q N 0.346 120.155 119.800 0.015 0.000 2.306 43 Q HA 0.627 4.967 4.340 -0.000 0.000 0.175 43 Q C 0.704 176.717 176.000 0.023 0.000 1.107 43 Q CA -0.108 55.706 55.803 0.018 0.000 1.170 43 Q CB 0.055 28.803 28.738 0.016 0.000 1.376 43 Q HN 1.133 nan 8.270 nan 0.000 0.618 44 L N 0.549 121.786 121.223 0.024 0.000 3.844 44 L HA -0.245 4.095 4.340 -0.000 0.000 0.580 44 L C -1.075 175.813 176.870 0.030 0.000 1.156 44 L CA 0.126 54.982 54.840 0.028 0.000 0.848 44 L CB -2.360 39.716 42.059 0.028 0.000 1.283 44 L HN 0.611 nan 8.230 nan 0.000 0.803 45 S N 0.304 116.023 115.700 0.032 0.000 2.586 45 S HA 0.635 5.105 4.470 -0.000 0.000 0.296 45 S C -0.957 173.670 174.600 0.045 0.000 1.120 45 S CA -1.082 57.137 58.200 0.033 0.000 0.927 45 S CB 2.243 65.458 63.200 0.026 0.000 1.114 45 S HN 0.303 nan 8.310 nan 0.000 0.453 46 Q N 2.341 122.178 119.800 0.061 0.000 2.483 46 Q HA 0.408 4.748 4.340 -0.000 0.000 0.245 46 Q C 0.307 176.412 176.000 0.175 0.000 0.902 46 Q CA -0.373 55.496 55.803 0.109 0.000 0.767 46 Q CB 1.439 30.263 28.738 0.143 0.000 1.341 46 Q HN 0.784 nan 8.270 nan 0.000 0.453 47 N N 2.212 120.998 118.700 0.143 0.000 0.962 47 N HA -0.348 4.392 4.740 -0.000 0.000 0.151 47 N C 1.413 177.025 175.510 0.170 0.000 0.260 47 N CA 2.385 55.521 53.050 0.144 0.000 0.918 47 N CB -0.891 37.666 38.487 0.118 0.000 1.592 47 N HN 0.860 nan 8.380 nan 0.000 0.963 48 H N 1.190 120.263 119.070 0.005 0.000 2.365 48 H HA -0.277 4.279 4.556 -0.000 0.000 0.279 48 H C 1.416 176.748 175.328 0.007 0.000 1.141 48 H CA 2.438 58.490 56.048 0.005 0.000 1.135 48 H CB -0.877 28.888 29.762 0.005 0.000 1.356 48 H HN 0.345 nan 8.280 nan 0.000 0.465 49 K N 0.821 120.808 120.400 -0.689 0.000 2.127 49 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 49 K C 2.708 179.200 176.600 -0.179 0.000 1.050 49 K CA 1.977 57.975 56.287 -0.481 0.000 0.929 49 K CB -0.383 31.898 32.500 -0.364 0.000 0.715 49 K HN 0.519 nan 8.250 nan 0.000 0.457 50 I N 0.877 121.389 120.570 -0.098 0.000 2.206 50 I HA -0.186 3.984 4.170 -0.000 0.000 0.239 50 I C 1.867 177.970 176.117 -0.024 0.000 1.078 50 I CA 0.726 62.001 61.300 -0.042 0.000 1.367 50 I CB -0.319 37.670 38.000 -0.017 0.000 1.078 50 I HN 0.153 nan 8.210 nan 0.000 0.413 51 R N 0.835 121.331 120.500 -0.007 0.000 2.526 51 R HA 0.024 4.364 4.340 -0.000 0.000 0.223 51 R C 0.307 176.609 176.300 0.005 0.000 1.250 51 R CA 0.472 56.576 56.100 0.006 0.000 1.227 51 R CB -0.363 29.950 30.300 0.021 0.000 1.109 51 R HN 0.420 nan 8.270 nan 0.000 0.499 52 D N 0.015 120.407 120.400 -0.013 0.000 3.081 52 D HA 0.032 4.672 4.640 -0.000 0.000 0.243 52 D C 1.558 177.847 176.300 -0.019 0.000 1.388 52 D CA -0.163 53.828 54.000 -0.014 0.000 1.245 52 D CB 0.045 40.826 40.800 -0.032 0.000 1.319 52 D HN 0.188 nan 8.370 nan 0.000 0.377 53 L N 1.652 122.855 121.223 -0.033 0.000 2.127 53 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 53 L C 2.238 179.101 176.870 -0.012 0.000 1.089 53 L CA 1.274 56.099 54.840 -0.025 0.000 0.757 53 L CB -0.035 42.005 42.059 -0.031 0.000 0.899 53 L HN -0.005 nan 8.230 nan 0.000 0.434 54 K N -0.280 120.114 120.400 -0.009 0.000 1.991 54 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 54 K C 1.986 178.585 176.600 -0.002 0.000 1.049 54 K CA 1.613 57.898 56.287 -0.003 0.000 0.932 54 K CB -0.244 32.255 32.500 -0.001 0.000 0.717 54 K HN 0.332 nan 8.250 nan 0.000 0.441 55 R N 1.074 121.573 120.500 -0.001 0.000 2.316 55 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 55 R C 2.169 178.470 176.300 0.000 0.000 1.137 55 R CA 1.123 57.223 56.100 0.001 0.000 1.012 55 R CB -0.129 30.173 30.300 0.003 0.000 0.859 55 R HN 0.447 nan 8.270 nan 0.000 0.474 56 Q N 0.012 119.811 119.800 -0.002 0.000 2.123 56 Q HA 0.005 4.345 4.340 -0.000 0.000 0.196 56 Q C 2.083 178.083 176.000 -0.001 0.000 0.958 56 Q CA 0.610 56.412 55.803 -0.002 0.000 0.841 56 Q CB 0.130 28.865 28.738 -0.005 0.000 0.915 56 Q HN 0.301 nan 8.270 nan 0.000 0.455 57 I N 1.493 122.063 120.570 -0.001 0.000 2.423 57 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 57 I C 2.300 178.417 176.117 0.001 0.000 1.151 57 I CA 1.049 62.349 61.300 0.001 0.000 1.421 57 I CB -1.428 36.573 38.000 0.002 0.000 1.079 57 I HN 0.077 nan 8.210 nan 0.000 0.431 58 A N 2.650 125.471 122.820 0.001 0.000 1.823 58 A HA -0.203 4.117 4.320 -0.000 0.000 0.214 58 A C 2.503 180.088 177.584 0.002 0.000 1.227 58 A CA 1.798 53.837 52.037 0.002 0.000 0.616 58 A CB -0.781 18.220 19.000 0.002 0.000 0.874 58 A HN 0.350 nan 8.150 nan 0.000 0.455 59 R N -0.147 120.354 120.500 0.002 0.000 2.143 59 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 59 R C 2.090 178.391 176.300 0.001 0.000 1.126 59 R CA 1.817 57.918 56.100 0.002 0.000 0.927 59 R CB -1.383 28.918 30.300 0.002 0.000 0.860 59 R HN 0.487 nan 8.270 nan 0.000 0.433 60 L N 0.845 122.068 121.223 0.001 0.000 2.197 60 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 60 L C 2.554 179.425 176.870 0.001 0.000 1.095 60 L CA 1.190 56.030 54.840 0.001 0.000 0.764 60 L CB -0.305 41.754 42.059 0.000 0.000 0.897 60 L HN 0.227 nan 8.230 nan 0.000 0.436 61 L N -1.970 119.254 121.223 0.001 0.000 2.298 61 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 61 L C 2.460 179.331 176.870 0.001 0.000 1.084 61 L CA 0.570 55.411 54.840 0.001 0.000 0.816 61 L CB -0.279 41.781 42.059 0.002 0.000 0.967 61 L HN 0.124 nan 8.230 nan 0.000 0.460 62 T N -0.374 114.181 114.554 0.002 0.000 2.708 62 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 62 T C 1.960 176.661 174.700 0.001 0.000 1.037 62 T CA 1.455 63.556 62.100 0.002 0.000 1.146 62 T CB -0.100 68.769 68.868 0.002 0.000 0.865 62 T HN 0.024 nan 8.240 nan 0.000 0.435 63 V N 2.457 122.372 119.914 0.001 0.000 2.295 63 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 63 V C 2.487 178.582 176.094 0.001 0.000 1.049 63 V CA 1.208 63.508 62.300 0.001 0.000 1.024 63 V CB -0.736 31.087 31.823 0.001 0.000 0.648 63 V HN 0.436 nan 8.190 nan 0.000 0.447 64 L N 0.807 122.031 121.223 0.001 0.000 2.129 64 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 64 L C 1.949 178.820 176.870 0.001 0.000 1.087 64 L CA 2.456 57.297 54.840 0.001 0.000 0.757 64 L CB -1.276 40.783 42.059 0.001 0.000 0.896 64 L HN 0.421 nan 8.230 nan 0.000 0.434 65 N N 0.194 118.895 118.700 0.001 0.000 2.290 65 N HA -0.160 4.580 4.740 -0.000 0.000 0.179 65 N C 1.706 177.217 175.510 0.001 0.000 1.016 65 N CA 1.350 54.401 53.050 0.001 0.000 0.871 65 N CB -0.027 38.461 38.487 0.001 0.000 0.987 65 N HN 0.606 nan 8.380 nan 0.000 0.431 66 E N 0.784 120.985 120.200 0.001 0.000 2.150 66 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 66 E C 1.263 177.864 176.600 0.001 0.000 0.985 66 E CA 0.830 57.231 56.400 0.001 0.000 0.814 66 E CB 0.039 29.739 29.700 0.001 0.000 0.752 66 E HN 0.111 nan 8.360 nan 0.000 0.466 67 K N 1.216 121.616 120.400 0.001 0.000 1.984 67 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 67 K C 2.233 178.833 176.600 0.001 0.000 1.046 67 K CA 1.095 57.383 56.287 0.001 0.000 0.934 67 K CB -0.483 32.017 32.500 0.001 0.000 0.717 67 K HN 0.113 nan 8.250 nan 0.000 0.438 68 R N 1.175 121.675 120.500 0.001 0.000 2.174 68 R HA -0.216 4.124 4.340 -0.000 0.000 0.253 68 R C 2.425 178.726 176.300 0.001 0.000 1.165 68 R CA 1.958 58.058 56.100 0.001 0.000 0.984 68 R CB -0.029 30.272 30.300 0.001 0.000 0.873 68 R HN 0.300 nan 8.270 nan 0.000 0.456 69 R N -0.232 120.269 120.500 0.001 0.000 2.048 69 R HA 0.055 4.395 4.340 -0.000 0.000 0.221 69 R C 0.001 176.301 176.300 0.001 0.000 1.174 69 R CA 0.244 56.345 56.100 0.001 0.000 0.971 69 R CB -0.049 30.251 30.300 0.001 0.000 0.863 69 R HN 0.031 nan 8.270 nan 0.000 0.439 70 Q N 0.553 120.353 119.800 0.001 0.000 2.476 70 Q HA -0.075 4.265 4.340 -0.000 0.000 0.256 70 Q C -0.944 175.057 176.000 0.000 0.000 1.269 70 Q CA 0.420 56.223 55.803 0.001 0.000 0.627 70 Q CB -0.457 28.281 28.738 0.000 0.000 0.751 70 Q HN 0.630 nan 8.270 nan 0.000 0.317 71 N N -0.575 118.126 118.700 0.001 0.000 2.149 71 N HA 0.384 5.124 4.740 -0.000 0.000 0.229 71 N C -0.340 175.170 175.510 0.001 0.000 1.284 71 N CA 0.954 54.005 53.050 0.001 0.000 0.864 71 N CB 1.437 39.925 38.487 0.001 0.000 1.169 71 N HN 0.534 nan 8.380 nan 0.000 0.478 72 A N 0.000 122.820 122.820 0.001 0.000 0.000 72 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 0.001 0.000 0.000 72 A CB 0.000 19.000 19.000 0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000