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 2dyr_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -1.409 114.291 115.700 -0.001 0.000 2.638 2 S HA 0.881 5.351 4.470 -0.000 0.000 0.274 2 S C -0.064 174.535 174.600 -0.001 0.000 1.157 2 S CA 0.251 58.450 58.200 -0.001 0.000 0.826 2 S CB 1.393 64.593 63.200 -0.000 0.000 1.139 2 S HN 2.267 nan 8.310 nan 0.000 0.474 3 G N -0.957 107.843 108.800 -0.001 0.000 2.427 3 G HA2 0.677 4.637 3.960 -0.000 0.000 0.306 3 G HA3 0.677 4.637 3.960 -0.000 0.000 0.306 3 G C -0.312 174.587 174.900 -0.001 0.000 1.280 3 G CA -0.065 45.035 45.100 -0.001 0.000 0.837 3 G HN 1.319 nan 8.290 nan 0.000 0.482 4 G N -2.539 106.260 108.800 -0.001 0.000 3.286 4 G HA2 0.646 4.606 3.960 -0.000 0.000 0.166 4 G HA3 0.646 4.606 3.960 -0.000 0.000 0.166 4 G C 0.990 175.889 174.900 -0.001 0.000 1.155 4 G CA 0.799 45.899 45.100 -0.001 0.000 0.871 4 G HN 2.363 nan 8.290 nan 0.000 0.637 5 G N -2.225 106.575 108.800 -0.001 0.000 2.176 5 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.232 5 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.232 5 G C 0.057 174.956 174.900 -0.002 0.000 0.986 5 G CA 0.365 45.465 45.100 -0.001 0.000 0.643 5 G HN 1.297 nan 8.290 nan 0.000 0.522 6 V N 3.819 123.732 119.914 -0.002 0.000 2.370 6 V HA 0.515 4.635 4.120 -0.000 0.000 0.279 6 V C -0.826 175.267 176.094 -0.003 0.000 1.029 6 V CA -1.314 60.984 62.300 -0.002 0.000 0.870 6 V CB 1.387 33.209 31.823 -0.003 0.000 0.984 6 V HN 0.337 nan 8.190 nan 0.000 0.451 7 P HA 0.204 nan 4.420 nan 0.000 0.269 7 P C -0.153 177.145 177.300 -0.003 0.000 1.215 7 P CA -0.035 63.063 63.100 -0.003 0.000 0.780 7 P CB 0.620 32.318 31.700 -0.004 0.000 0.898 8 T N -2.392 112.160 114.554 -0.003 0.000 2.936 8 T HA 0.214 4.564 4.350 -0.000 0.000 0.282 8 T C 0.836 175.533 174.700 -0.004 0.000 1.003 8 T CA -0.593 61.505 62.100 -0.003 0.000 1.005 8 T CB 1.018 69.885 68.868 -0.002 0.000 1.097 8 T HN 0.179 nan 8.240 nan 0.000 0.532 9 D N 0.067 120.464 120.400 -0.005 0.000 2.144 9 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 9 D C 1.840 178.137 176.300 -0.005 0.000 0.984 9 D CA 1.211 55.207 54.000 -0.006 0.000 0.834 9 D CB -0.178 40.618 40.800 -0.007 0.000 0.955 9 D HN 0.806 nan 8.370 nan 0.000 0.465 10 E N 1.222 121.420 120.200 -0.003 0.000 2.110 10 E HA -0.176 4.175 4.350 -0.000 0.000 0.193 10 E C 1.580 178.178 176.600 -0.002 0.000 0.988 10 E CA 1.284 57.683 56.400 -0.002 0.000 0.804 10 E CB -0.003 29.697 29.700 -0.000 0.000 0.745 10 E HN 0.364 nan 8.360 nan 0.000 0.458 11 E N -0.695 119.504 120.200 -0.002 0.000 2.190 11 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 11 E C 1.804 178.402 176.600 -0.003 0.000 0.978 11 E CA 0.727 57.126 56.400 -0.002 0.000 0.839 11 E CB 0.097 29.796 29.700 -0.002 0.000 0.787 11 E HN 0.248 nan 8.360 nan 0.000 0.473 12 Q N 0.164 119.961 119.800 -0.005 0.000 2.245 12 Q HA 0.248 4.588 4.340 -0.000 0.000 0.236 12 Q C -0.010 175.984 176.000 -0.010 0.000 0.842 12 Q CA -0.125 55.674 55.803 -0.007 0.000 0.945 12 Q CB 0.781 29.515 28.738 -0.006 0.000 1.122 12 Q HN 0.111 nan 8.270 nan 0.000 0.506 13 A N 0.566 123.380 122.820 -0.011 0.000 2.531 13 A HA 0.329 4.649 4.320 -0.000 0.000 0.236 13 A C 0.148 177.722 177.584 -0.017 0.000 1.062 13 A CA 0.672 52.700 52.037 -0.015 0.000 0.760 13 A CB 0.617 19.607 19.000 -0.016 0.000 0.995 13 A HN 0.251 nan 8.150 nan 0.000 0.501 14 T N 0.192 114.732 114.554 -0.022 0.000 2.716 14 T HA 0.655 5.005 4.350 -0.000 0.000 0.286 14 T C 0.818 175.497 174.700 -0.034 0.000 1.052 14 T CA 1.116 63.202 62.100 -0.023 0.000 1.024 14 T CB 0.645 69.503 68.868 -0.018 0.000 1.349 14 T HN 2.562 nan 8.240 nan 0.000 0.525 15 G N 1.113 109.894 108.800 -0.033 0.000 2.602 15 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.306 15 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.306 15 G C 0.884 175.738 174.900 -0.076 0.000 1.301 15 G CA 0.665 45.737 45.100 -0.046 0.000 0.974 15 G HN 1.061 nan 8.290 nan 0.000 0.547 16 L N 0.953 122.105 121.223 -0.119 0.000 2.131 16 L HA 0.073 4.413 4.340 -0.000 0.000 0.210 16 L C 2.681 179.434 176.870 -0.196 0.000 1.092 16 L CA 2.997 57.703 54.840 -0.223 0.000 0.759 16 L CB -0.704 41.181 42.059 -0.290 0.000 0.903 16 L HN 0.813 nan 8.230 nan 0.000 0.435 17 E N -0.567 119.559 120.200 -0.124 0.000 2.085 17 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 17 E C 2.417 178.979 176.600 -0.063 0.000 0.994 17 E CA 1.377 57.725 56.400 -0.088 0.000 0.801 17 E CB -0.145 29.519 29.700 -0.060 0.000 0.743 17 E HN 0.479 nan 8.360 nan 0.000 0.453 18 R N 0.433 120.903 120.500 -0.051 0.000 2.081 18 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 18 R C 2.168 178.458 176.300 -0.017 0.000 1.131 18 R CA 1.789 57.873 56.100 -0.028 0.000 0.960 18 R CB -0.033 30.255 30.300 -0.021 0.000 0.856 18 R HN 0.235 nan 8.270 nan 0.000 0.436 19 E N -0.277 119.908 120.200 -0.025 0.000 2.058 19 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 19 E C 1.999 178.637 176.600 0.065 0.000 0.997 19 E CA 1.681 58.098 56.400 0.029 0.000 0.801 19 E CB -0.021 29.710 29.700 0.053 0.000 0.746 19 E HN 0.175 nan 8.360 nan 0.000 0.450 20 V N 1.611 121.528 119.914 0.005 0.000 2.343 20 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 20 V C 2.396 178.514 176.094 0.039 0.000 1.051 20 V CA 1.957 64.287 62.300 0.051 0.000 1.036 20 V CB -0.438 31.370 31.823 -0.025 0.000 0.654 20 V HN 0.349 nan 8.190 nan 0.000 0.451 21 M N -0.539 119.067 119.600 0.010 0.000 2.086 21 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 21 M C 2.125 178.434 176.300 0.015 0.000 1.067 21 M CA 2.077 57.382 55.300 0.009 0.000 1.116 21 M CB -0.173 32.425 32.600 -0.003 0.000 1.348 21 M HN 0.256 nan 8.290 nan 0.000 0.407 22 L N 0.060 121.293 121.223 0.017 0.000 2.056 22 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 22 L C 2.812 179.694 176.870 0.020 0.000 1.078 22 L CA 1.153 56.002 54.840 0.015 0.000 0.749 22 L CB -1.103 40.963 42.059 0.012 0.000 0.901 22 L HN 0.419 nan 8.230 nan 0.000 0.433 23 A N 0.223 123.064 122.820 0.034 0.000 1.902 23 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 23 A C 2.557 180.158 177.584 0.028 0.000 1.181 23 A CA 1.769 53.825 52.037 0.032 0.000 0.623 23 A CB -0.769 18.267 19.000 0.060 0.000 0.818 23 A HN 0.393 nan 8.150 nan 0.000 0.443 24 A N -0.349 122.491 122.820 0.033 0.000 1.940 24 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 24 A C 2.240 179.835 177.584 0.018 0.000 1.176 24 A CA 1.863 53.916 52.037 0.026 0.000 0.631 24 A CB -0.513 18.502 19.000 0.025 0.000 0.814 24 A HN 0.572 nan 8.150 nan 0.000 0.446 25 R N -0.100 120.410 120.500 0.016 0.000 2.096 25 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 25 R C 1.483 177.791 176.300 0.012 0.000 1.127 25 R CA 1.710 57.818 56.100 0.012 0.000 0.968 25 R CB -0.168 30.139 30.300 0.011 0.000 0.861 25 R HN 0.467 nan 8.270 nan 0.000 0.440 26 K N -0.932 119.476 120.400 0.013 0.000 2.444 26 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 26 K C 0.545 177.153 176.600 0.013 0.000 1.024 26 K CA 0.528 56.823 56.287 0.013 0.000 1.077 26 K CB 0.679 33.187 32.500 0.013 0.000 0.833 26 K HN 0.461 nan 8.250 nan 0.000 0.517 27 G N 1.930 110.738 108.800 0.013 0.000 2.160 27 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 27 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 27 G C -0.279 174.628 174.900 0.011 0.000 1.008 27 G CA 0.164 45.272 45.100 0.012 0.000 0.724 27 G HN 0.362 nan 8.290 nan 0.000 0.514 28 Q N -0.741 119.066 119.800 0.011 0.000 2.248 28 Q HA 0.591 4.931 4.340 -0.000 0.000 0.263 28 Q C -0.702 175.301 176.000 0.006 0.000 1.007 28 Q CA -0.695 55.110 55.803 0.004 0.000 0.877 28 Q CB 1.489 30.225 28.738 -0.004 0.000 1.315 28 Q HN 0.123 nan 8.270 nan 0.000 0.454 29 D N 0.730 121.125 120.400 -0.008 0.000 2.739 29 D HA 0.197 4.837 4.640 -0.000 0.000 0.335 29 D C -1.810 174.456 176.300 -0.058 0.000 1.216 29 D CA -1.702 52.295 54.000 -0.005 0.000 0.808 29 D CB 0.780 41.582 40.800 0.004 0.000 1.121 29 D HN 0.271 nan 8.370 nan 0.000 0.499 30 P HA -0.115 nan 4.420 nan 0.000 0.220 30 P C 0.487 177.451 177.300 -0.562 0.000 1.148 30 P CA 0.724 63.610 63.100 -0.356 0.000 0.803 30 P CB 0.084 31.500 31.700 -0.474 0.000 0.782 31 Y N 0.013 120.304 120.300 -0.014 0.000 2.625 31 Y HA 0.234 4.784 4.550 -0.000 0.000 0.285 31 Y C 0.676 176.567 175.900 -0.014 0.000 1.168 31 Y CA -0.542 57.549 58.100 -0.015 0.000 1.250 31 Y CB -0.774 37.677 38.460 -0.016 0.000 1.130 31 Y HN -0.080 nan 8.280 nan 0.000 0.526 32 N N 0.877 119.597 118.700 0.033 0.000 2.714 32 N HA -0.256 4.484 4.740 -0.000 0.000 0.252 32 N C 0.714 176.249 175.510 0.042 0.000 1.014 32 N CA 0.877 53.942 53.050 0.025 0.000 0.735 32 N CB -1.122 37.371 38.487 0.009 0.000 0.924 32 N HN 0.529 nan 8.380 nan 0.000 0.540 33 I N -0.376 120.226 120.570 0.053 0.000 2.716 33 I HA -0.036 4.134 4.170 -0.000 0.000 0.259 33 I C 1.069 177.202 176.117 0.027 0.000 1.172 33 I CA 0.884 62.210 61.300 0.043 0.000 1.478 33 I CB 0.171 38.202 38.000 0.051 0.000 1.104 33 I HN 0.139 nan 8.210 nan 0.000 0.439 34 L N 0.259 121.495 121.223 0.022 0.000 2.334 34 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 34 L C 0.099 176.977 176.870 0.012 0.000 1.020 34 L CA -0.910 53.939 54.840 0.016 0.000 0.812 34 L CB 1.322 43.390 42.059 0.014 0.000 1.264 34 L HN -0.110 nan 8.230 nan 0.000 0.439 35 A N 2.527 125.353 122.820 0.010 0.000 2.320 35 A HA 0.601 4.921 4.320 -0.000 0.000 0.287 35 A C -2.078 175.511 177.584 0.010 0.000 1.181 35 A CA -1.135 50.907 52.037 0.008 0.000 0.831 35 A CB -0.488 18.516 19.000 0.006 0.000 1.102 35 A HN 0.511 nan 8.150 nan 0.000 0.513 36 P HA 0.260 nan 4.420 nan 0.000 0.271 36 P C -0.697 176.614 177.300 0.019 0.000 1.216 36 P CA -0.284 62.826 63.100 0.017 0.000 0.776 36 P CB 0.685 32.400 31.700 0.025 0.000 0.881 37 K N 1.446 121.856 120.400 0.015 0.000 2.234 37 K HA 0.516 4.836 4.320 -0.000 0.000 0.282 37 K C 0.019 176.627 176.600 0.013 0.000 1.039 37 K CA -0.273 56.021 56.287 0.012 0.000 0.928 37 K CB 0.575 33.079 32.500 0.007 0.000 1.039 37 K HN 0.577 nan 8.250 nan 0.000 0.470 38 A N 2.599 125.425 122.820 0.010 0.000 2.407 38 A HA 0.317 4.637 4.320 -0.000 0.000 0.248 38 A C 0.458 178.033 177.584 -0.014 0.000 1.082 38 A CA -0.099 51.938 52.037 0.001 0.000 0.785 38 A CB -0.124 18.874 19.000 -0.002 0.000 1.020 38 A HN 0.884 nan 8.150 nan 0.000 0.489 39 T N -1.031 113.505 114.554 -0.031 0.000 2.914 39 T HA 0.328 4.678 4.350 -0.000 0.000 0.313 39 T C 1.430 176.105 174.700 -0.041 0.000 1.137 39 T CA 0.300 62.381 62.100 -0.033 0.000 0.946 39 T CB 0.050 68.894 68.868 -0.039 0.000 1.558 39 T HN 1.180 nan 8.240 nan 0.000 0.565 40 S N -1.103 114.574 115.700 -0.039 0.000 2.522 40 S HA 0.247 4.717 4.470 -0.000 0.000 0.227 40 S C 1.953 176.526 174.600 -0.045 0.000 0.986 40 S CA 0.441 58.620 58.200 -0.036 0.000 0.929 40 S CB -1.236 61.947 63.200 -0.029 0.000 0.769 40 S HN 2.051 nan 8.310 nan 0.000 0.529 41 G N 1.768 110.526 108.800 -0.069 0.000 2.168 41 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 41 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 41 G C 0.252 175.163 174.900 0.018 0.000 0.997 41 G CA 0.673 45.724 45.100 -0.082 0.000 0.708 41 G HN 1.153 nan 8.290 nan 0.000 0.520 42 T N -3.057 111.473 114.554 -0.040 0.000 2.788 42 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 42 T C 1.464 175.921 174.700 -0.405 0.000 0.984 42 T CA 0.464 62.502 62.100 -0.103 0.000 0.972 42 T CB 1.534 70.348 68.868 -0.091 0.000 1.039 42 T HN 0.266 nan 8.240 nan 0.000 0.530 43 K N 0.098 120.105 120.400 -0.655 0.000 2.103 43 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 43 K C 1.850 178.257 176.600 -0.322 0.000 1.048 43 K CA 1.802 57.643 56.287 -0.744 0.000 0.930 43 K CB -0.142 32.106 32.500 -0.419 0.000 0.716 43 K HN 0.671 nan 8.250 nan 0.000 0.444 44 E N 0.183 120.261 120.200 -0.203 0.000 2.230 44 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 44 E C 0.032 176.578 176.600 -0.090 0.000 0.987 44 E CA 0.830 57.162 56.400 -0.114 0.000 0.841 44 E CB 0.256 29.908 29.700 -0.080 0.000 0.783 44 E HN 0.209 nan 8.360 nan 0.000 0.481 45 D N 0.435 120.774 120.400 -0.101 0.000 2.749 45 D HA 0.120 4.760 4.640 -0.000 0.000 0.338 45 D C -2.636 173.621 176.300 -0.072 0.000 1.236 45 D CA -2.573 51.386 54.000 -0.068 0.000 0.845 45 D CB 0.463 41.231 40.800 -0.054 0.000 1.080 45 D HN -0.093 nan 8.370 nan 0.000 0.497 46 P HA 0.097 nan 4.420 nan 0.000 0.274 46 P C -0.181 177.091 177.300 -0.046 0.000 1.237 46 P CA -0.450 62.623 63.100 -0.044 0.000 0.793 46 P CB 0.887 32.593 31.700 0.009 0.000 0.977 47 N N 1.640 120.272 118.700 -0.112 0.000 2.475 47 N HA 0.105 4.845 4.740 -0.000 0.000 0.267 47 N C -0.361 175.188 175.510 0.065 0.000 1.169 47 N CA -0.102 52.912 53.050 -0.060 0.000 0.947 47 N CB 0.106 38.491 38.487 -0.170 0.000 1.061 47 N HN 0.285 nan 8.380 nan 0.000 0.466 48 L N 3.334 124.597 121.223 0.066 0.000 2.278 48 L HA 0.249 4.589 4.340 -0.000 0.000 0.287 48 L C 0.024 176.953 176.870 0.098 0.000 1.072 48 L CA -0.456 54.433 54.840 0.081 0.000 0.819 48 L CB 0.874 42.963 42.059 0.051 0.000 1.176 48 L HN 0.182 nan 8.230 nan 0.000 0.435 49 V N 6.894 126.880 119.914 0.120 0.000 2.318 49 V HA 0.332 4.452 4.120 -0.000 0.000 0.271 49 V C -2.001 174.128 176.094 0.058 0.000 1.030 49 V CA -1.634 60.722 62.300 0.093 0.000 0.844 49 V CB 1.213 33.100 31.823 0.106 0.000 1.015 49 V HN 0.615 nan 8.190 nan 0.000 0.460 50 P HA 0.307 nan 4.420 nan 0.000 0.271 50 P C -0.409 176.891 177.300 0.000 0.000 1.218 50 P CA 0.151 63.262 63.100 0.018 0.000 0.780 50 P CB 0.892 32.592 31.700 -0.001 0.000 0.901 51 S N 1.133 116.830 115.700 -0.005 0.000 2.537 51 S HA 0.412 4.882 4.470 -0.000 0.000 0.271 51 S C 0.240 174.760 174.600 -0.133 0.000 1.148 51 S CA -0.736 57.436 58.200 -0.047 0.000 0.868 51 S CB 0.458 63.655 63.200 -0.005 0.000 1.115 51 S HN 0.390 nan 8.310 nan 0.000 0.461 52 I N 1.584 121.979 120.570 -0.292 0.000 3.810 52 I HA 0.364 4.534 4.170 -0.000 0.000 0.322 52 I C 0.477 175.702 176.117 -1.486 0.000 1.288 52 I CA -0.115 60.746 61.300 -0.731 0.000 1.143 52 I CB -0.554 37.192 38.000 -0.423 0.000 1.012 52 I HN 0.585 nan 8.210 nan 0.000 0.423 53 T N -3.957 110.269 114.554 -0.546 0.000 2.587 53 T HA 0.334 4.684 4.350 -0.000 0.000 0.282 53 T C 0.562 175.348 174.700 0.144 0.000 1.018 53 T CA -0.624 61.442 62.100 -0.057 0.000 1.120 53 T CB 0.668 69.537 68.868 0.001 0.000 1.538 53 T HN -0.090 nan 8.240 nan 0.000 0.480 54 N N 1.397 120.182 118.700 0.142 0.000 2.354 54 N HA 0.092 4.832 4.740 -0.000 0.000 0.179 54 N C 0.174 175.746 175.510 0.104 0.000 1.021 54 N CA 0.802 53.928 53.050 0.126 0.000 0.887 54 N CB -0.161 38.385 38.487 0.098 0.000 0.974 54 N HN 0.671 nan 8.380 nan 0.000 0.437 55 K N -0.919 119.527 120.400 0.076 0.000 2.556 55 K HA 0.550 4.870 4.320 -0.000 0.000 0.274 55 K C -1.097 175.649 176.600 0.243 0.000 0.966 55 K CA -0.933 55.400 56.287 0.076 0.000 0.865 55 K CB 2.626 35.017 32.500 -0.181 0.000 1.444 55 K HN -0.205 nan 8.250 nan 0.000 0.433 56 R N 1.881 122.528 120.500 0.246 0.000 2.604 56 R HA 0.390 4.730 4.340 -0.000 0.000 0.270 56 R C -1.302 174.887 176.300 -0.185 0.000 1.052 56 R CA -0.692 55.454 56.100 0.078 0.000 0.902 56 R CB 1.574 31.868 30.300 -0.010 0.000 1.233 56 R HN 0.765 nan 8.270 nan 0.000 0.455 57 I N 3.779 124.011 120.570 -0.564 0.000 2.496 57 I HA 0.147 4.317 4.170 -0.000 0.000 0.285 57 I C -0.122 175.715 176.117 -0.467 0.000 1.080 57 I CA -0.327 60.541 61.300 -0.720 0.000 1.404 57 I CB 1.386 38.861 38.000 -0.876 0.000 1.403 57 I HN 0.235 nan 8.210 nan 0.000 0.539 58 V N 5.369 124.884 119.914 -0.665 0.000 2.513 58 V HA 0.614 4.734 4.120 -0.000 0.000 0.299 58 V C 0.466 176.105 176.094 -0.758 0.000 1.035 58 V CA -0.502 61.321 62.300 -0.795 0.000 0.889 58 V CB 1.770 32.799 31.823 -1.323 0.000 0.988 58 V HN 0.892 nan 8.190 nan 0.000 0.440 59 G N 2.093 110.526 108.800 -0.613 0.000 2.487 59 G HA2 0.484 4.444 3.960 -0.000 0.000 0.314 59 G HA3 0.484 4.444 3.960 -0.000 0.000 0.314 59 G C -0.896 173.605 174.900 -0.665 0.000 1.267 59 G CA -0.331 44.178 45.100 -0.986 0.000 0.937 59 G HN 0.815 nan 8.290 nan 0.000 0.481 60 C N 4.788 123.780 119.300 -0.514 0.000 2.281 60 C HA 0.596 5.056 4.460 -0.000 0.000 0.323 60 C C 0.354 175.231 174.990 -0.188 0.000 1.270 60 C CA -0.889 58.016 59.018 -0.189 0.000 1.559 60 C CB -0.980 26.812 27.740 0.087 0.000 2.239 60 C HN 0.599 nan 8.230 nan 0.000 0.488 61 I N 7.904 128.395 120.570 -0.133 0.000 2.268 61 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 61 I C 1.417 177.511 176.117 -0.039 0.000 1.125 61 I CA -0.371 60.866 61.300 -0.106 0.000 1.236 61 I CB 0.234 38.178 38.000 -0.095 0.000 1.469 61 I HN 0.792 nan 8.210 nan 0.000 0.512 62 C N 3.141 122.425 119.300 -0.027 0.000 2.375 62 C HA -0.185 4.275 4.460 -0.000 0.000 0.274 62 C C 1.201 176.189 174.990 -0.005 0.000 1.190 62 C CA 0.948 59.965 59.018 -0.001 0.000 1.775 62 C CB -1.168 26.570 27.740 -0.004 0.000 2.067 62 C HN 0.635 nan 8.230 nan 0.000 0.463 63 E N -0.458 119.734 120.200 -0.013 0.000 2.288 63 E HA 0.301 4.651 4.350 -0.000 0.000 0.268 63 E C -0.637 175.955 176.600 -0.014 0.000 0.885 63 E CA -0.476 55.918 56.400 -0.010 0.000 0.767 63 E CB 1.276 30.970 29.700 -0.009 0.000 1.220 63 E HN 0.340 nan 8.360 nan 0.000 0.427 64 E N 1.828 122.021 120.200 -0.011 0.000 2.452 64 E HA -0.139 4.211 4.350 -0.000 0.000 0.261 64 E C -0.609 175.985 176.600 -0.011 0.000 0.987 64 E CA 0.541 56.934 56.400 -0.011 0.000 0.926 64 E CB 0.220 29.916 29.700 -0.008 0.000 0.934 64 E HN 0.477 nan 8.360 nan 0.000 0.452 65 D N 1.359 121.752 120.400 -0.012 0.000 2.911 65 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 65 D C -0.700 175.594 176.300 -0.011 0.000 1.041 65 D CA 0.684 54.678 54.000 -0.010 0.000 1.013 65 D CB -1.291 39.505 40.800 -0.006 0.000 1.093 65 D HN 0.452 nan 8.370 nan 0.000 0.431 66 N N 0.064 118.754 118.700 -0.017 0.000 2.492 66 N HA 0.177 4.917 4.740 -0.000 0.000 0.262 66 N C 1.326 176.825 175.510 -0.020 0.000 1.202 66 N CA 0.833 53.872 53.050 -0.019 0.000 0.926 66 N CB 0.961 39.430 38.487 -0.029 0.000 1.078 66 N HN 0.185 nan 8.380 nan 0.000 0.454 67 S N -0.589 115.105 115.700 -0.011 0.000 2.486 67 S HA 0.045 4.515 4.470 -0.000 0.000 0.220 67 S C 0.589 175.187 174.600 -0.002 0.000 1.011 67 S CA 0.118 58.316 58.200 -0.003 0.000 0.921 67 S CB -0.023 63.181 63.200 0.006 0.000 0.785 67 S HN 0.433 nan 8.310 nan 0.000 0.517 68 T N 3.110 117.657 114.554 -0.012 0.000 2.780 68 T HA 0.539 4.889 4.350 -0.000 0.000 0.294 68 T C -0.458 174.196 174.700 -0.076 0.000 0.949 68 T CA -0.380 61.712 62.100 -0.014 0.000 1.074 68 T CB 1.397 70.262 68.868 -0.005 0.000 0.910 68 T HN 0.085 nan 8.240 nan 0.000 0.501 69 V N 5.145 124.985 119.914 -0.124 0.000 2.427 69 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 69 V C 0.052 175.840 176.094 -0.509 0.000 1.034 69 V CA -1.009 61.054 62.300 -0.395 0.000 0.893 69 V CB 1.397 32.835 31.823 -0.641 0.000 0.982 69 V HN 0.711 nan 8.190 nan 0.000 0.452 70 I N 3.992 124.290 120.570 -0.452 0.000 2.312 70 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 70 I C -0.468 175.455 176.117 -0.323 0.000 1.031 70 I CA -0.562 60.604 61.300 -0.224 0.000 1.293 70 I CB 0.745 38.734 38.000 -0.018 0.000 1.403 70 I HN 0.659 nan 8.210 nan 0.000 0.484 71 W N 8.352 129.675 121.300 0.038 0.000 2.520 71 W HA 0.639 5.299 4.660 -0.000 0.000 0.323 71 W C -0.337 176.202 176.519 0.034 0.000 1.062 71 W CA -0.587 56.694 57.345 -0.106 0.000 1.215 71 W CB 1.362 30.729 29.460 -0.155 0.000 1.340 71 W HN 0.365 nan 8.180 nan 0.000 0.516 72 F N -0.516 119.462 119.950 0.048 0.000 2.725 72 F HA 0.510 5.037 4.527 -0.000 0.000 0.309 72 F C -1.402 174.359 175.800 -0.066 0.000 1.132 72 F CA -2.480 55.528 58.000 0.013 0.000 0.957 72 F CB 0.559 39.585 39.000 0.043 0.000 1.286 72 F HN 0.273 nan 8.300 nan 0.000 0.440 73 W N 3.331 124.720 121.300 0.148 0.000 2.266 73 W HA 0.557 5.217 4.660 -0.000 0.000 0.317 73 W C -0.578 175.965 176.519 0.040 0.000 1.310 73 W CA -0.413 56.909 57.345 -0.038 0.000 1.207 73 W CB 1.427 30.820 29.460 -0.112 0.000 1.199 73 W HN 0.564 nan 8.180 nan 0.000 0.544 74 L N 5.749 127.071 121.223 0.165 0.000 2.272 74 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 74 L C -0.235 176.688 176.870 0.088 0.000 1.032 74 L CA -0.408 54.551 54.840 0.199 0.000 0.810 74 L CB 0.052 42.185 42.059 0.122 0.000 1.205 74 L HN 0.361 nan 8.230 nan 0.000 0.422 75 H N 3.249 122.454 119.070 0.225 0.000 2.483 75 H HA 0.245 4.801 4.556 -0.000 0.000 0.338 75 H C -0.500 174.906 175.328 0.129 0.000 1.152 75 H CA -0.730 55.410 56.048 0.155 0.000 1.264 75 H CB 1.506 31.336 29.762 0.112 0.000 1.510 75 H HN 0.558 nan 8.280 nan 0.000 0.530 76 K N 0.949 121.488 120.400 0.232 0.000 2.448 76 K HA 0.239 4.559 4.320 -0.000 0.000 0.278 76 K C 0.387 177.074 176.600 0.145 0.000 1.009 76 K CA 0.796 57.180 56.287 0.161 0.000 0.995 76 K CB 0.171 32.750 32.500 0.133 0.000 0.917 76 K HN 0.934 nan 8.250 nan 0.000 0.481 77 G N 2.571 111.442 108.800 0.119 0.000 2.255 77 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 77 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 77 G C -1.157 173.803 174.900 0.099 0.000 1.307 77 G CA -0.590 44.568 45.100 0.096 0.000 1.162 77 G HN 0.695 nan 8.290 nan 0.000 0.494 78 E N 0.735 120.989 120.200 0.089 0.000 2.392 78 E HA 0.489 4.839 4.350 -0.000 0.000 0.264 78 E C 0.998 177.674 176.600 0.127 0.000 1.024 78 E CA 0.123 56.577 56.400 0.091 0.000 0.903 78 E CB 0.738 30.483 29.700 0.074 0.000 0.963 78 E HN 1.138 nan 8.360 nan 0.000 0.432 79 A N 4.009 126.912 122.820 0.138 0.000 2.561 79 A HA -0.022 4.298 4.320 -0.000 0.000 0.234 79 A C -0.173 177.532 177.584 0.202 0.000 1.055 79 A CA 0.466 52.618 52.037 0.192 0.000 0.756 79 A CB 0.295 19.420 19.000 0.208 0.000 0.986 79 A HN 0.695 nan 8.150 nan 0.000 0.505 80 Q N 0.362 120.295 119.800 0.223 0.000 2.297 80 Q HA 0.591 4.931 4.340 -0.000 0.000 0.269 80 Q C -0.653 175.397 176.000 0.082 0.000 1.051 80 Q CA -0.722 55.169 55.803 0.148 0.000 0.869 80 Q CB 1.939 30.791 28.738 0.189 0.000 1.346 80 Q HN 0.780 nan 8.270 nan 0.000 0.457 81 R N -0.109 120.329 120.500 -0.104 0.000 2.711 81 R HA 0.417 4.757 4.340 -0.000 0.000 0.284 81 R C -0.777 175.337 176.300 -0.309 0.000 0.968 81 R CA -0.763 55.206 56.100 -0.219 0.000 0.924 81 R CB 1.565 31.651 30.300 -0.356 0.000 1.162 81 R HN 0.643 nan 8.270 nan 0.000 0.465 82 C N 3.914 123.120 119.300 -0.156 0.000 2.633 82 C HA 0.124 4.584 4.460 -0.000 0.000 0.415 82 C C -1.055 173.777 174.990 -0.262 0.000 1.393 82 C CA -1.387 57.484 59.018 -0.244 0.000 1.700 82 C CB -0.064 27.758 27.740 0.137 0.000 2.541 82 C HN 0.665 nan 8.230 nan 0.000 0.603 83 P HA -0.076 nan 4.420 nan 0.000 0.225 83 P C 1.424 178.669 177.300 -0.092 0.000 1.148 83 P CA 1.312 64.302 63.100 -0.184 0.000 0.779 83 P CB 0.168 31.777 31.700 -0.152 0.000 0.780 84 S N -1.277 114.384 115.700 -0.064 0.000 2.517 84 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 84 S C 1.782 176.365 174.600 -0.028 0.000 1.060 84 S CA 0.890 59.071 58.200 -0.031 0.000 0.937 84 S CB -0.760 62.433 63.200 -0.012 0.000 0.840 84 S HN 0.336 nan 8.310 nan 0.000 0.546 85 C N 0.142 119.430 119.300 -0.020 0.000 3.070 85 C HA 0.722 5.182 4.460 -0.000 0.000 0.280 85 C C 1.907 176.876 174.990 -0.036 0.000 1.264 85 C CA 0.151 59.159 59.018 -0.017 0.000 1.690 85 C CB -0.520 27.221 27.740 0.002 0.000 2.049 85 C HN 0.846 nan 8.230 nan 0.000 0.636 86 G N 1.830 110.588 108.800 -0.069 0.000 2.184 86 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 86 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 86 G C 0.245 175.031 174.900 -0.191 0.000 0.975 86 G CA 1.052 46.072 45.100 -0.134 0.000 0.642 86 G HN 1.309 nan 8.290 nan 0.000 0.536 87 T N -0.720 113.782 114.554 -0.086 0.000 2.940 87 T HA 0.422 4.772 4.350 -0.000 0.000 0.309 87 T C 0.354 174.926 174.700 -0.215 0.000 1.056 87 T CA 0.302 62.338 62.100 -0.107 0.000 1.137 87 T CB 0.858 69.666 68.868 -0.101 0.000 0.976 87 T HN 0.422 nan 8.240 nan 0.000 0.547 88 H N 1.268 120.217 119.070 -0.202 0.000 2.525 88 H HA 0.517 5.073 4.556 -0.000 0.000 0.339 88 H C -0.874 174.232 175.328 -0.370 0.000 1.109 88 H CA -0.095 55.863 56.048 -0.151 0.000 1.352 88 H CB 0.536 30.253 29.762 -0.075 0.000 1.461 88 H HN 0.667 nan 8.280 nan 0.000 0.533 89 Y N 0.545 120.970 120.300 0.207 0.000 2.492 89 Y HA 0.358 4.908 4.550 -0.000 0.000 0.346 89 Y C -0.140 175.857 175.900 0.161 0.000 0.997 89 Y CA -0.929 57.274 58.100 0.172 0.000 1.025 89 Y CB 1.946 40.528 38.460 0.203 0.000 1.263 89 Y HN 0.430 nan 8.280 nan 0.000 0.454 90 K N 2.928 123.487 120.400 0.265 0.000 2.471 90 K HA 0.480 4.800 4.320 -0.000 0.000 0.252 90 K C -1.770 174.930 176.600 0.166 0.000 0.938 90 K CA -0.943 55.460 56.287 0.193 0.000 0.796 90 K CB 1.757 34.334 32.500 0.130 0.000 1.161 90 K HN 0.655 nan 8.250 nan 0.000 0.425 91 L N 4.855 126.171 121.223 0.155 0.000 2.367 91 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 91 L C -0.627 176.305 176.870 0.104 0.000 1.129 91 L CA 0.040 54.955 54.840 0.125 0.000 0.839 91 L CB 1.208 43.345 42.059 0.129 0.000 1.133 91 L HN 0.383 nan 8.230 nan 0.000 0.453 92 V N 4.854 124.821 119.914 0.088 0.000 2.276 92 V HA 0.562 4.682 4.120 -0.000 0.000 0.268 92 V C -2.343 173.802 176.094 0.085 0.000 1.032 92 V CA -1.662 60.685 62.300 0.078 0.000 0.810 92 V CB 0.369 32.230 31.823 0.063 0.000 1.060 92 V HN 0.678 nan 8.190 nan 0.000 0.446 93 P HA 0.114 nan 4.420 nan 0.000 0.269 93 P C 0.353 177.775 177.300 0.204 0.000 1.217 93 P CA 0.432 63.638 63.100 0.177 0.000 0.783 93 P CB 0.304 32.144 31.700 0.234 0.000 0.898 94 H N -0.715 118.369 119.070 0.024 0.000 2.493 94 H HA -0.265 4.291 4.556 -0.000 0.000 0.357 94 H C 1.332 176.671 175.328 0.019 0.000 2.022 94 H CA 1.710 57.769 56.048 0.019 0.000 1.280 94 H CB -1.030 28.744 29.762 0.021 0.000 1.422 94 H HN 0.560 nan 8.280 nan 0.000 0.567 95 Q N -2.814 117.140 119.800 0.257 0.000 5.274 95 Q HA -0.170 4.170 4.340 -0.000 0.000 0.299 95 Q C 1.450 177.510 176.000 0.101 0.000 1.564 95 Q CA 2.179 58.076 55.803 0.156 0.000 0.755 95 Q CB -1.342 27.475 28.738 0.131 0.000 1.533 95 Q HN 0.908 nan 8.270 nan 0.000 0.647 96 L N -1.977 119.278 121.223 0.053 0.000 3.604 96 L HA -0.305 4.035 4.340 -0.000 0.000 0.053 96 L C -0.145 176.710 176.870 -0.026 0.000 4.343 96 L CA 2.340 57.153 54.840 -0.045 0.000 0.628 96 L CB -1.585 40.400 42.059 -0.124 0.000 3.503 96 L HN 1.052 nan 8.230 nan 0.000 0.843 97 A N 0.530 123.362 122.820 0.019 0.000 2.347 97 A HA 0.443 4.763 4.320 -0.000 0.000 0.287 97 A C 0.053 177.726 177.584 0.148 0.000 1.199 97 A CA 0.081 52.145 52.037 0.044 0.000 0.851 97 A CB -0.355 18.680 19.000 0.059 0.000 1.118 97 A HN 0.546 nan 8.150 nan 0.000 0.525 98 H N 0.000 119.086 119.070 0.027 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.062 56.048 0.023 0.000 1.023 98 H CB 0.000 29.774 29.762 0.020 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496