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 3knk_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 0.000 176.607 176.600 0.012 0.000 0.000 2 K CA 0.000 56.296 56.287 0.015 0.000 0.000 2 K CB 0.000 32.511 32.500 0.017 0.000 0.000 3 L N 0.545 121.772 121.223 0.007 0.000 1.950 3 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 3 L C 1.693 178.566 176.870 0.006 0.000 1.079 3 L CA 1.976 56.819 54.840 0.006 0.000 0.754 3 L CB -0.450 41.611 42.059 0.003 0.000 0.889 3 L HN 0.278 nan 8.230 nan 0.000 0.433 4 S N -1.046 114.656 115.700 0.004 0.000 2.537 4 S HA -0.161 4.309 4.470 -0.000 0.000 0.240 4 S C 1.478 176.081 174.600 0.005 0.000 0.981 4 S CA 0.982 59.184 58.200 0.004 0.000 0.948 4 S CB -0.209 62.992 63.200 0.003 0.000 0.759 4 S HN 0.368 nan 8.310 nan 0.000 0.531 5 E N 0.154 120.358 120.200 0.007 0.000 2.011 5 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 5 E C 2.129 178.734 176.600 0.009 0.000 0.980 5 E CA 1.158 57.563 56.400 0.009 0.000 0.814 5 E CB -0.355 29.353 29.700 0.013 0.000 0.775 5 E HN 0.225 nan 8.360 nan 0.000 0.454 6 V N 2.590 122.510 119.914 0.010 0.000 2.277 6 V HA -0.398 3.722 4.120 -0.000 0.000 0.255 6 V C 2.372 178.471 176.094 0.007 0.000 1.074 6 V CA 2.595 64.901 62.300 0.010 0.000 1.058 6 V CB -1.097 30.732 31.823 0.011 0.000 0.656 6 V HN 0.353 nan 8.190 nan 0.000 0.449 7 R N 0.651 121.155 120.500 0.006 0.000 2.159 7 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 7 R C 2.145 178.448 176.300 0.004 0.000 1.131 7 R CA 1.746 57.849 56.100 0.005 0.000 0.982 7 R CB -0.520 29.783 30.300 0.004 0.000 0.868 7 R HN 0.452 nan 8.270 nan 0.000 0.453 8 K N 1.147 121.550 120.400 0.005 0.000 2.007 8 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 8 K C 2.286 178.889 176.600 0.004 0.000 1.047 8 K CA 1.733 58.023 56.287 0.004 0.000 0.937 8 K CB -0.124 32.379 32.500 0.005 0.000 0.718 8 K HN 0.293 nan 8.250 nan 0.000 0.438 9 Q N 0.829 120.632 119.800 0.005 0.000 2.103 9 Q HA -0.240 4.100 4.340 -0.000 0.000 0.213 9 Q C 2.162 178.165 176.000 0.004 0.000 1.008 9 Q CA 1.905 57.711 55.803 0.004 0.000 0.879 9 Q CB -0.501 28.240 28.738 0.006 0.000 0.946 9 Q HN 0.310 nan 8.270 nan 0.000 0.413 10 L N 0.289 121.514 121.223 0.004 0.000 2.131 10 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 10 L C 2.181 179.052 176.870 0.003 0.000 1.092 10 L CA 1.097 55.939 54.840 0.003 0.000 0.759 10 L CB -0.489 41.572 42.059 0.004 0.000 0.903 10 L HN 0.259 nan 8.230 nan 0.000 0.435 11 E N -0.082 120.119 120.200 0.003 0.000 2.006 11 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 11 E C 2.200 178.801 176.600 0.002 0.000 0.993 11 E CA 0.837 57.238 56.400 0.002 0.000 0.808 11 E CB -0.058 29.643 29.700 0.002 0.000 0.764 11 E HN 0.314 nan 8.360 nan 0.000 0.449 12 E N 0.708 120.909 120.200 0.002 0.000 2.049 12 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 12 E C 2.076 178.677 176.600 0.001 0.000 1.007 12 E CA 1.208 57.609 56.400 0.001 0.000 0.809 12 E CB -0.293 29.408 29.700 0.001 0.000 0.749 12 E HN 0.224 nan 8.360 nan 0.000 0.450 13 A N 1.896 124.717 122.820 0.001 0.000 1.842 13 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 13 A C 2.069 179.654 177.584 0.001 0.000 1.206 13 A CA 1.897 53.935 52.037 0.001 0.000 0.630 13 A CB -0.703 18.298 19.000 0.002 0.000 0.839 13 A HN 0.166 nan 8.150 nan 0.000 0.447 14 R N 0.438 120.938 120.500 0.001 0.000 2.228 14 R HA -0.202 4.138 4.340 -0.000 0.000 0.264 14 R C 0.373 176.674 176.300 0.001 0.000 1.179 14 R CA 1.882 57.983 56.100 0.001 0.000 0.998 14 R CB -0.624 29.677 30.300 0.001 0.000 0.885 14 R HN 0.833 nan 8.270 nan 0.000 0.466 15 K N 0.069 120.470 120.400 0.001 0.000 2.901 15 K HA 0.306 4.626 4.320 -0.000 0.000 0.199 15 K C -0.074 176.526 176.600 0.000 0.000 1.140 15 K CA -0.140 56.147 56.287 0.001 0.000 1.030 15 K CB 0.446 32.946 32.500 0.001 0.000 1.437 15 K HN -0.022 nan 8.250 nan 0.000 0.552 16 L N 1.866 123.089 121.223 0.000 0.000 3.025 16 L HA 0.138 4.478 4.340 -0.000 0.000 0.307 16 L C -0.441 176.429 176.870 -0.000 0.000 1.303 16 L CA -0.579 54.261 54.840 -0.000 0.000 0.817 16 L CB 0.839 42.898 42.059 -0.000 0.000 1.227 16 L HN 0.792 nan 8.230 nan 0.000 0.571 17 S N 0.574 116.274 115.700 -0.000 0.000 3.614 17 S HA -0.136 4.334 4.470 -0.000 0.000 0.757 17 S C -1.771 172.828 174.600 -0.000 0.000 1.888 17 S CA 0.223 58.423 58.200 -0.000 0.000 1.860 17 S CB -0.624 62.576 63.200 -0.001 0.000 0.338 17 S HN 0.432 nan 8.310 nan 0.000 0.991 18 P HA -0.015 nan 4.420 nan 0.000 0.206 18 P C 1.808 179.108 177.300 -0.001 0.000 1.212 18 P CA 2.057 65.157 63.100 -0.000 0.000 0.919 18 P CB -0.615 31.085 31.700 -0.000 0.000 0.755 19 V N 0.698 120.612 119.914 -0.001 0.000 2.282 19 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 19 V C 2.749 178.842 176.094 -0.002 0.000 1.057 19 V CA 2.493 64.793 62.300 -0.001 0.000 1.032 19 V CB -1.960 29.862 31.823 -0.002 0.000 0.645 19 V HN 0.112 nan 8.190 nan 0.000 0.447 20 E N 0.166 120.365 120.200 -0.002 0.000 2.197 20 E HA -0.268 4.082 4.350 -0.000 0.000 0.205 20 E C 1.889 178.488 176.600 -0.002 0.000 1.029 20 E CA 1.904 58.303 56.400 -0.002 0.000 0.828 20 E CB -0.382 29.318 29.700 -0.001 0.000 0.737 20 E HN 0.629 nan 8.360 nan 0.000 0.464 21 L N -0.256 120.966 121.223 -0.001 0.000 1.993 21 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 21 L C 2.433 179.302 176.870 -0.002 0.000 1.074 21 L CA 1.551 56.390 54.840 -0.001 0.000 0.746 21 L CB -0.493 41.566 42.059 -0.000 0.000 0.896 21 L HN 0.128 nan 8.230 nan 0.000 0.435 22 E N 0.248 120.447 120.200 -0.001 0.000 2.086 22 E HA -0.308 4.042 4.350 -0.000 0.000 0.205 22 E C 2.092 178.690 176.600 -0.003 0.000 1.027 22 E CA 1.790 58.189 56.400 -0.002 0.000 0.830 22 E CB -0.104 29.595 29.700 -0.001 0.000 0.751 22 E HN 0.345 nan 8.360 nan 0.000 0.456 23 K N 0.381 120.779 120.400 -0.003 0.000 1.975 23 K HA -0.221 4.099 4.320 -0.000 0.000 0.225 23 K C 2.178 178.775 176.600 -0.006 0.000 1.050 23 K CA 1.448 57.732 56.287 -0.005 0.000 0.992 23 K CB -0.640 31.857 32.500 -0.005 0.000 0.738 23 K HN 0.042 nan 8.250 nan 0.000 0.446 24 L N 1.325 122.545 121.223 -0.005 0.000 2.357 24 L HA -0.205 4.135 4.340 -0.000 0.000 0.220 24 L C 1.893 178.761 176.870 -0.005 0.000 1.123 24 L CA 1.252 56.089 54.840 -0.005 0.000 0.782 24 L CB -0.061 41.996 42.059 -0.003 0.000 0.910 24 L HN 0.078 nan 8.230 nan 0.000 0.442 25 V N -1.228 118.684 119.914 -0.004 0.000 2.374 25 V HA -0.123 3.997 4.120 -0.000 0.000 0.241 25 V C 2.433 178.524 176.094 -0.005 0.000 1.034 25 V CA 1.337 63.635 62.300 -0.003 0.000 1.037 25 V CB -0.432 31.390 31.823 -0.002 0.000 0.682 25 V HN 0.352 nan 8.190 nan 0.000 0.463 26 R N 0.140 120.636 120.500 -0.006 0.000 2.170 26 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 26 R C 2.180 178.473 176.300 -0.012 0.000 1.145 26 R CA 1.687 57.783 56.100 -0.008 0.000 0.984 26 R CB -0.263 30.032 30.300 -0.008 0.000 0.869 26 R HN 0.623 nan 8.270 nan 0.000 0.455 27 E N 0.452 120.644 120.200 -0.013 0.000 2.028 27 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 27 E C 1.935 178.524 176.600 -0.017 0.000 0.988 27 E CA 0.832 57.221 56.400 -0.017 0.000 0.799 27 E CB 0.174 29.866 29.700 -0.014 0.000 0.755 27 E HN 0.108 nan 8.360 nan 0.000 0.447 28 K N 1.002 121.395 120.400 -0.012 0.000 2.032 28 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 28 K C 1.942 178.536 176.600 -0.010 0.000 1.048 28 K CA 1.049 57.330 56.287 -0.010 0.000 0.927 28 K CB -0.222 32.275 32.500 -0.005 0.000 0.712 28 K HN 0.044 nan 8.250 nan 0.000 0.441 29 K N 0.730 121.125 120.400 -0.008 0.000 2.103 29 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 29 K C 2.228 178.822 176.600 -0.010 0.000 1.048 29 K CA 1.149 57.434 56.287 -0.004 0.000 0.930 29 K CB -0.261 32.238 32.500 -0.002 0.000 0.716 29 K HN 0.248 nan 8.250 nan 0.000 0.444 30 R N 1.869 122.357 120.500 -0.021 0.000 2.082 30 R HA -0.155 4.185 4.340 -0.000 0.000 0.228 30 R C 1.932 178.202 176.300 -0.049 0.000 1.140 30 R CA 1.861 57.936 56.100 -0.041 0.000 0.920 30 R CB -0.291 29.982 30.300 -0.045 0.000 0.828 30 R HN 0.161 nan 8.270 nan 0.000 0.430 31 E N 1.049 121.224 120.200 -0.041 0.000 2.110 31 E HA -0.320 4.030 4.350 -0.000 0.000 0.225 31 E C 2.096 178.678 176.600 -0.030 0.000 1.063 31 E CA 2.096 58.471 56.400 -0.040 0.000 0.906 31 E CB -0.549 29.134 29.700 -0.028 0.000 0.795 31 E HN 0.377 nan 8.360 nan 0.000 0.479 32 L N 0.523 121.738 121.223 -0.014 0.000 2.030 32 L HA -0.332 4.008 4.340 -0.000 0.000 0.222 32 L C 2.618 179.505 176.870 0.028 0.000 1.082 32 L CA 1.807 56.649 54.840 0.004 0.000 0.785 32 L CB -0.318 41.746 42.059 0.009 0.000 0.895 32 L HN 0.417 nan 8.230 nan 0.000 0.439 33 M N -0.456 119.156 119.600 0.021 0.000 2.084 33 M HA -0.318 4.162 4.480 -0.000 0.000 0.259 33 M C 2.062 178.375 176.300 0.022 0.000 1.072 33 M CA 2.500 57.837 55.300 0.061 0.000 1.107 33 M CB -0.351 32.246 32.600 -0.005 0.000 1.299 33 M HN 0.293 nan 8.290 nan 0.000 0.413 34 E N 0.574 120.697 120.200 -0.129 0.000 2.082 34 E HA -0.274 4.076 4.350 -0.000 0.000 0.215 34 E C 1.831 178.430 176.600 -0.001 0.000 1.048 34 E CA 2.563 58.859 56.400 -0.173 0.000 0.869 34 E CB -0.889 28.735 29.700 -0.126 0.000 0.773 34 E HN 0.607 nan 8.360 nan 0.000 0.466 35 L N -0.068 121.164 121.223 0.016 0.000 1.976 35 L HA -0.352 3.988 4.340 -0.000 0.000 0.223 35 L C 2.846 179.776 176.870 0.100 0.000 1.081 35 L CA 2.346 57.209 54.840 0.037 0.000 0.784 35 L CB -0.512 41.550 42.059 0.005 0.000 0.896 35 L HN 0.269 nan 8.230 nan 0.000 0.438 36 R N -1.157 119.424 120.500 0.134 0.000 2.140 36 R HA -0.254 4.086 4.340 -0.000 0.000 0.250 36 R C 2.163 178.574 176.300 0.186 0.000 1.150 36 R CA 2.051 58.238 56.100 0.145 0.000 0.966 36 R CB -0.645 29.751 30.300 0.160 0.000 0.869 36 R HN 0.226 nan 8.270 nan 0.000 0.445 37 F N 1.103 121.045 119.950 -0.013 0.000 2.075 37 F HA -0.192 4.335 4.527 0.000 0.000 0.297 37 F C 2.526 178.319 175.800 -0.012 0.000 1.113 37 F CA 1.415 59.409 58.000 -0.011 0.000 1.218 37 F CB -0.743 38.252 39.000 -0.010 0.000 0.984 37 F HN 0.029 nan 8.300 nan 0.000 0.472 38 Q N -0.576 119.346 119.800 0.204 0.000 2.439 38 Q HA -0.111 4.229 4.340 -0.000 0.000 0.211 38 Q C 2.096 178.130 176.000 0.056 0.000 0.978 38 Q CA 0.888 56.750 55.803 0.097 0.000 0.897 38 Q CB -0.261 28.513 28.738 0.059 0.000 0.956 38 Q HN 0.459 nan 8.270 nan 0.000 0.483 39 A N 0.471 123.323 122.820 0.054 0.000 1.881 39 A HA -0.089 4.231 4.320 -0.000 0.000 0.210 39 A C 2.210 179.797 177.584 0.004 0.000 1.239 39 A CA 0.866 52.915 52.037 0.021 0.000 0.629 39 A CB -0.589 18.421 19.000 0.016 0.000 0.906 39 A HN 0.388 nan 8.150 nan 0.000 0.460 40 S N 1.378 117.070 115.700 -0.012 0.000 2.392 40 S HA -0.255 4.215 4.470 -0.000 0.000 0.232 40 S C 1.743 176.320 174.600 -0.039 0.000 1.041 40 S CA 1.774 59.944 58.200 -0.050 0.000 1.026 40 S CB -1.118 62.008 63.200 -0.123 0.000 0.845 40 S HN 0.889 nan 8.310 nan 0.000 0.465 41 I N -1.138 119.422 120.570 -0.018 0.000 3.419 41 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 41 I C 1.504 177.622 176.117 0.001 0.000 1.268 41 I CA 0.140 61.436 61.300 -0.007 0.000 1.414 41 I CB -1.306 36.703 38.000 0.014 0.000 1.074 41 I HN 0.457 nan 8.210 nan 0.000 0.457 42 G N 1.966 110.769 108.800 0.004 0.000 2.574 42 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.282 42 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.282 42 G C 0.263 175.169 174.900 0.011 0.000 1.257 42 G CA 0.700 45.804 45.100 0.006 0.000 0.956 42 G HN 0.762 nan 8.290 nan 0.000 0.560 43 Q N -1.717 118.089 119.800 0.009 0.000 2.349 43 Q HA -0.027 4.313 4.340 -0.000 0.000 0.340 43 Q C 0.227 176.236 176.000 0.014 0.000 1.268 43 Q CA 1.687 57.496 55.803 0.011 0.000 1.017 43 Q CB -1.041 27.703 28.738 0.009 0.000 1.258 43 Q HN 1.798 nan 8.270 nan 0.000 0.438 44 L N -0.299 120.933 121.223 0.015 0.000 1.949 44 L HA 0.064 4.404 4.340 -0.000 0.000 0.455 44 L C -1.182 175.698 176.870 0.016 0.000 0.933 44 L CA 0.839 55.689 54.840 0.017 0.000 1.322 44 L CB -0.775 41.295 42.059 0.019 0.000 1.341 44 L HN 0.263 nan 8.230 nan 0.000 0.407 45 S N 0.932 116.641 115.700 0.014 0.000 2.537 45 S HA 0.829 5.299 4.470 -0.000 0.000 0.270 45 S C -1.399 173.208 174.600 0.012 0.000 1.142 45 S CA -0.240 57.965 58.200 0.009 0.000 0.870 45 S CB 2.011 65.216 63.200 0.009 0.000 1.112 45 S HN 0.275 nan 8.310 nan 0.000 0.466 46 Q N 3.323 123.122 119.800 -0.003 0.000 2.589 46 Q HA 0.382 4.722 4.340 -0.000 0.000 0.245 46 Q C 0.507 176.482 176.000 -0.042 0.000 0.931 46 Q CA -0.570 55.249 55.803 0.026 0.000 0.730 46 Q CB 1.199 29.987 28.738 0.084 0.000 1.315 46 Q HN 0.815 nan 8.270 nan 0.000 0.469 47 N N 2.505 121.217 118.700 0.020 0.000 1.255 47 N HA -0.348 4.392 4.740 -0.000 0.000 0.127 47 N C 1.406 176.863 175.510 -0.089 0.000 0.414 47 N CA 2.334 55.391 53.050 0.011 0.000 0.830 47 N CB -1.019 37.519 38.487 0.086 0.000 1.011 47 N HN 0.888 nan 8.380 nan 0.000 1.319 48 H N 1.166 120.241 119.070 0.008 0.000 2.408 48 H HA -0.283 4.273 4.556 -0.000 0.000 0.268 48 H C 1.527 176.861 175.328 0.008 0.000 1.158 48 H CA 2.330 58.382 56.048 0.007 0.000 1.081 48 H CB -0.802 28.964 29.762 0.006 0.000 1.379 48 H HN 0.288 nan 8.280 nan 0.000 0.466 49 K N 0.953 120.913 120.400 -0.733 0.000 2.049 49 K HA -0.177 4.143 4.320 -0.000 0.000 0.219 49 K C 2.721 179.232 176.600 -0.150 0.000 1.056 49 K CA 2.102 58.140 56.287 -0.414 0.000 0.946 49 K CB -0.488 31.797 32.500 -0.359 0.000 0.723 49 K HN 0.488 nan 8.250 nan 0.000 0.453 50 I N 0.768 121.272 120.570 -0.109 0.000 2.110 50 I HA -0.251 3.919 4.170 -0.000 0.000 0.236 50 I C 2.362 178.470 176.117 -0.016 0.000 1.068 50 I CA 1.236 62.510 61.300 -0.043 0.000 1.333 50 I CB -0.458 37.527 38.000 -0.026 0.000 1.054 50 I HN 0.228 nan 8.210 nan 0.000 0.402 51 R N 0.861 121.360 120.500 -0.002 0.000 2.421 51 R HA -0.124 4.216 4.340 -0.000 0.000 0.208 51 R C 0.569 176.883 176.300 0.023 0.000 1.103 51 R CA 1.095 57.205 56.100 0.017 0.000 1.065 51 R CB -0.382 29.936 30.300 0.030 0.000 0.839 51 R HN 0.392 nan 8.270 nan 0.000 0.480 52 D N 0.472 120.881 120.400 0.015 0.000 2.928 52 D HA 0.054 4.694 4.640 -0.000 0.000 0.265 52 D C 1.906 178.211 176.300 0.010 0.000 1.542 52 D CA 0.070 54.084 54.000 0.023 0.000 1.133 52 D CB -0.470 40.350 40.800 0.033 0.000 1.057 52 D HN 0.021 nan 8.370 nan 0.000 0.331 53 L N 1.209 122.430 121.223 -0.003 0.000 2.040 53 L HA -0.314 4.026 4.340 -0.000 0.000 0.228 53 L C 2.372 179.243 176.870 0.001 0.000 1.092 53 L CA 1.678 56.515 54.840 -0.004 0.000 0.805 53 L CB -0.368 41.682 42.059 -0.013 0.000 0.905 53 L HN 0.130 nan 8.230 nan 0.000 0.443 54 K N -0.197 120.204 120.400 0.002 0.000 2.049 54 K HA -0.269 4.051 4.320 -0.000 0.000 0.219 54 K C 2.005 178.609 176.600 0.007 0.000 1.056 54 K CA 2.036 58.326 56.287 0.005 0.000 0.946 54 K CB -0.440 32.064 32.500 0.007 0.000 0.723 54 K HN 0.442 nan 8.250 nan 0.000 0.453 55 R N 0.551 121.056 120.500 0.009 0.000 2.096 55 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 55 R C 2.574 178.880 176.300 0.009 0.000 1.127 55 R CA 1.191 57.297 56.100 0.010 0.000 0.968 55 R CB -0.174 30.134 30.300 0.013 0.000 0.861 55 R HN 0.384 nan 8.270 nan 0.000 0.440 56 Q N 0.511 120.316 119.800 0.008 0.000 1.948 56 Q HA -0.186 4.154 4.340 -0.000 0.000 0.205 56 Q C 2.110 178.113 176.000 0.005 0.000 0.992 56 Q CA 1.270 57.077 55.803 0.007 0.000 0.849 56 Q CB -0.153 28.589 28.738 0.006 0.000 0.918 56 Q HN 0.204 nan 8.270 nan 0.000 0.421 57 I N 0.683 121.255 120.570 0.004 0.000 2.247 57 I HA -0.406 3.764 4.170 -0.000 0.000 0.249 57 I C 2.190 178.309 176.117 0.004 0.000 1.027 57 I CA 2.007 63.309 61.300 0.003 0.000 1.316 57 I CB -1.420 36.583 38.000 0.004 0.000 1.007 57 I HN 0.287 nan 8.210 nan 0.000 0.430 58 A N 0.053 122.876 122.820 0.005 0.000 1.832 58 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 58 A C 2.428 180.015 177.584 0.004 0.000 1.200 58 A CA 1.530 53.570 52.037 0.005 0.000 0.610 58 A CB -0.684 18.319 19.000 0.006 0.000 0.842 58 A HN 0.333 nan 8.150 nan 0.000 0.444 59 R N -0.826 119.677 120.500 0.005 0.000 2.140 59 R HA -0.219 4.121 4.340 -0.000 0.000 0.250 59 R C 2.048 178.350 176.300 0.004 0.000 1.150 59 R CA 1.762 57.865 56.100 0.005 0.000 0.966 59 R CB -0.717 29.586 30.300 0.005 0.000 0.869 59 R HN 0.512 nan 8.270 nan 0.000 0.445 60 L N 0.256 121.481 121.223 0.003 0.000 1.955 60 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 60 L C 2.332 179.203 176.870 0.002 0.000 1.072 60 L CA 1.604 56.445 54.840 0.002 0.000 0.755 60 L CB -0.474 41.586 42.059 0.002 0.000 0.888 60 L HN 0.159 nan 8.230 nan 0.000 0.432 61 L N -1.098 120.126 121.223 0.002 0.000 2.081 61 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 61 L C 2.494 179.365 176.870 0.002 0.000 1.080 61 L CA 1.668 56.509 54.840 0.002 0.000 0.754 61 L CB -1.115 40.945 42.059 0.003 0.000 0.893 61 L HN 0.341 nan 8.230 nan 0.000 0.433 62 T N -1.245 113.310 114.554 0.003 0.000 2.778 62 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 62 T C 1.876 176.578 174.700 0.002 0.000 1.050 62 T CA 1.361 63.462 62.100 0.003 0.000 1.137 62 T CB -0.157 68.713 68.868 0.003 0.000 0.860 62 T HN 0.123 nan 8.240 nan 0.000 0.468 63 V N 0.496 120.411 119.914 0.002 0.000 2.685 63 V HA 0.181 4.301 4.120 -0.000 0.000 0.244 63 V C 2.182 178.277 176.094 0.001 0.000 1.054 63 V CA 0.508 62.809 62.300 0.002 0.000 1.076 63 V CB -0.172 31.652 31.823 0.002 0.000 0.725 63 V HN 0.401 nan 8.190 nan 0.000 0.467 64 L N 0.464 121.688 121.223 0.001 0.000 2.012 64 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 64 L C 2.295 179.166 176.870 0.001 0.000 1.073 64 L CA 2.272 57.113 54.840 0.001 0.000 0.748 64 L CB -0.381 41.678 42.059 0.001 0.000 0.891 64 L HN 0.420 nan 8.230 nan 0.000 0.431 65 N N 0.234 118.935 118.700 0.001 0.000 2.120 65 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 65 N C 1.596 177.107 175.510 0.001 0.000 1.024 65 N CA 1.709 54.760 53.050 0.001 0.000 0.852 65 N CB -0.386 38.102 38.487 0.002 0.000 1.003 65 N HN 0.579 nan 8.380 nan 0.000 0.424 66 E N 1.231 121.432 120.200 0.001 0.000 2.097 66 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 66 E C 1.267 177.868 176.600 0.001 0.000 1.000 66 E CA 1.320 57.721 56.400 0.001 0.000 0.804 66 E CB -0.288 29.413 29.700 0.001 0.000 0.740 66 E HN 0.294 nan 8.360 nan 0.000 0.454 67 K N -0.121 120.280 120.400 0.001 0.000 2.365 67 K HA 0.050 4.370 4.320 -0.000 0.000 0.199 67 K C 2.173 178.773 176.600 0.001 0.000 1.045 67 K CA 0.257 56.544 56.287 0.001 0.000 0.962 67 K CB 0.107 32.607 32.500 0.001 0.000 0.759 67 K HN 0.026 nan 8.250 nan 0.000 0.469 68 R N 1.189 121.689 120.500 0.001 0.000 2.189 68 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 68 R C 0.451 176.752 176.300 0.001 0.000 1.092 68 R CA 0.860 56.960 56.100 0.001 0.000 0.989 68 R CB -0.008 30.292 30.300 0.001 0.000 0.876 68 R HN 0.270 nan 8.270 nan 0.000 0.457 69 R N 1.494 121.994 120.500 0.001 0.000 2.790 69 R HA 0.160 4.500 4.340 -0.000 0.000 0.274 69 R C 0.129 176.429 176.300 0.001 0.000 1.334 69 R CA -0.110 55.991 56.100 0.001 0.000 1.543 69 R CB 0.275 30.576 30.300 0.001 0.000 1.154 69 R HN 0.160 nan 8.270 nan 0.000 0.601 70 Q N -0.343 119.457 119.800 0.001 0.000 1.248 70 Q HA 0.021 4.361 4.340 -0.000 0.000 0.121 70 Q C -0.581 175.419 176.000 0.000 0.000 0.731 70 Q CA -0.275 55.528 55.803 0.001 0.000 0.586 70 Q CB -0.532 28.207 28.738 0.001 0.000 1.056 70 Q HN 0.341 nan 8.270 nan 0.000 0.317 71 N N 0.323 119.023 118.700 0.000 0.000 2.118 71 N HA 0.345 5.085 4.740 -0.000 0.000 0.226 71 N C 0.082 175.592 175.510 0.000 0.000 1.305 71 N CA 0.758 53.809 53.050 0.000 0.000 0.890 71 N CB 1.796 40.283 38.487 0.000 0.000 1.118 71 N HN 0.378 nan 8.380 nan 0.000 0.511 72 A N 0.000 122.820 122.820 0.000 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 0.000 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