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 2nzd_1_G DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.590 177.584 0.010 0.000 1.274 14 A CA 0.000 52.042 52.037 0.009 0.000 0.836 14 A CB 0.000 19.005 19.000 0.008 0.000 0.831 15 K N 1.763 122.171 120.400 0.012 0.000 2.376 15 K HA 0.683 5.003 4.320 -0.000 0.000 0.257 15 K C 0.528 177.138 176.600 0.018 0.000 0.939 15 K CA 0.253 56.548 56.287 0.014 0.000 0.809 15 K CB 1.281 33.789 32.500 0.013 0.000 1.121 15 K HN 0.947 nan 8.250 nan 0.000 0.425 16 T N 0.690 115.255 114.554 0.019 0.000 2.855 16 T HA 0.086 4.436 4.350 -0.000 0.000 0.322 16 T C 1.033 175.750 174.700 0.029 0.000 1.088 16 T CA -0.022 62.093 62.100 0.024 0.000 1.104 16 T CB 0.717 69.599 68.868 0.023 0.000 0.996 16 T HN 0.646 nan 8.240 nan 0.000 0.549 17 R N 0.994 121.517 120.500 0.038 0.000 2.148 17 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 17 R C 2.915 179.239 176.300 0.041 0.000 1.088 17 R CA 1.058 57.183 56.100 0.042 0.000 0.985 17 R CB -0.387 29.946 30.300 0.056 0.000 0.880 17 R HN 0.690 nan 8.270 nan 0.000 0.451 18 S N 0.862 116.590 115.700 0.046 0.000 2.359 18 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 18 S C 2.141 176.765 174.600 0.039 0.000 1.035 18 S CA 1.889 60.120 58.200 0.051 0.000 1.018 18 S CB -0.230 63.002 63.200 0.053 0.000 0.876 18 S HN 0.489 nan 8.310 nan 0.000 0.448 19 S N 2.246 117.965 115.700 0.031 0.000 2.356 19 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 19 S C 1.816 176.428 174.600 0.020 0.000 1.032 19 S CA 0.811 59.025 58.200 0.024 0.000 1.005 19 S CB -0.498 62.713 63.200 0.019 0.000 0.867 19 S HN 0.379 nan 8.310 nan 0.000 0.449 20 R N 1.561 122.073 120.500 0.020 0.000 2.103 20 R HA -0.044 4.296 4.340 -0.000 0.000 0.242 20 R C 2.588 178.895 176.300 0.012 0.000 1.142 20 R CA 1.519 57.628 56.100 0.016 0.000 0.960 20 R CB -0.698 29.613 30.300 0.019 0.000 0.858 20 R HN 0.615 nan 8.270 nan 0.000 0.439 21 A N -0.632 122.198 122.820 0.015 0.000 2.072 21 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 21 A C 1.411 178.997 177.584 0.004 0.000 1.156 21 A CA 0.966 53.007 52.037 0.007 0.000 0.701 21 A CB 0.105 19.112 19.000 0.012 0.000 0.816 21 A HN 0.468 nan 8.150 nan 0.000 0.458 22 G N -1.391 107.418 108.800 0.015 0.000 2.140 22 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.211 22 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.211 22 G C -0.166 174.751 174.900 0.028 0.000 1.013 22 G CA 0.201 45.310 45.100 0.015 0.000 0.705 22 G HN 0.452 nan 8.290 nan 0.000 0.508 23 L N -0.463 120.787 121.223 0.044 0.000 2.333 23 L HA 0.521 4.861 4.340 -0.000 0.000 0.269 23 L C 1.392 178.323 176.870 0.101 0.000 1.010 23 L CA -1.334 53.552 54.840 0.076 0.000 0.818 23 L CB 1.504 43.615 42.059 0.086 0.000 1.306 23 L HN -0.062 nan 8.230 nan 0.000 0.430 24 Q N 0.819 120.710 119.800 0.151 0.000 2.212 24 Q HA 0.126 4.466 4.340 -0.000 0.000 0.199 24 Q C 0.032 176.128 176.000 0.159 0.000 0.950 24 Q CA 0.910 56.800 55.803 0.146 0.000 0.863 24 Q CB 0.057 28.899 28.738 0.174 0.000 0.944 24 Q HN 0.361 nan 8.270 nan 0.000 0.465 25 F N 2.941 122.899 119.950 0.015 0.000 2.418 25 F HA 0.172 4.699 4.527 -0.000 0.000 0.341 25 F C -1.706 174.106 175.800 0.021 0.000 1.120 25 F CA -2.427 55.584 58.000 0.018 0.000 1.232 25 F CB 0.463 39.476 39.000 0.021 0.000 1.175 25 F HN -0.098 nan 8.300 nan 0.000 0.569 26 P HA 0.129 nan 4.420 nan 0.000 0.283 26 P C 0.595 177.956 177.300 0.102 0.000 1.412 26 P CA -0.017 63.122 63.100 0.064 0.000 0.912 26 P CB 0.857 32.558 31.700 0.002 0.000 1.132 27 V N 3.935 123.910 119.914 0.101 0.000 2.282 27 V HA -0.248 3.871 4.120 -0.000 0.000 0.249 27 V C 2.723 178.890 176.094 0.121 0.000 1.057 27 V CA 2.762 65.122 62.300 0.099 0.000 1.032 27 V CB -1.748 30.122 31.823 0.079 0.000 0.645 27 V HN 0.589 nan 8.190 nan 0.000 0.447 28 G N -0.267 108.596 108.800 0.105 0.000 2.553 28 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.218 28 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.218 28 G C 1.712 176.678 174.900 0.110 0.000 1.195 28 G CA 1.295 46.459 45.100 0.107 0.000 0.779 28 G HN 0.461 nan 8.290 nan 0.000 0.577 29 R N -0.227 120.323 120.500 0.082 0.000 2.073 29 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 29 R C 2.717 179.081 176.300 0.107 0.000 1.134 29 R CA 1.616 57.761 56.100 0.075 0.000 0.952 29 R CB -0.449 29.880 30.300 0.048 0.000 0.850 29 R HN 0.267 nan 8.270 nan 0.000 0.433 30 V N 0.636 120.622 119.914 0.120 0.000 2.343 30 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 30 V C 2.403 178.589 176.094 0.154 0.000 1.051 30 V CA 2.119 64.492 62.300 0.122 0.000 1.036 30 V CB -0.871 31.018 31.823 0.111 0.000 0.654 30 V HN 0.489 nan 8.190 nan 0.000 0.451 31 H N 0.757 119.861 119.070 0.056 0.000 2.289 31 H HA -0.180 4.376 4.556 -0.000 0.000 0.296 31 H C 2.507 177.869 175.328 0.057 0.000 1.091 31 H CA 2.449 58.528 56.048 0.051 0.000 1.274 31 H CB -0.213 29.575 29.762 0.044 0.000 1.364 31 H HN 0.263 nan 8.280 nan 0.000 0.490 32 R N 0.064 120.675 120.500 0.185 0.000 2.081 32 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 32 R C 2.634 179.003 176.300 0.114 0.000 1.131 32 R CA 1.345 57.495 56.100 0.083 0.000 0.960 32 R CB -0.227 30.101 30.300 0.046 0.000 0.856 32 R HN 0.319 nan 8.270 nan 0.000 0.436 33 L N 0.554 121.858 121.223 0.135 0.000 2.201 33 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 33 L C 2.254 179.263 176.870 0.232 0.000 1.105 33 L CA 0.728 55.659 54.840 0.153 0.000 0.775 33 L CB -0.177 41.965 42.059 0.138 0.000 0.913 33 L HN 0.253 nan 8.230 nan 0.000 0.440 34 L N -0.736 120.625 121.223 0.230 0.000 2.072 34 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 34 L C 2.806 179.854 176.870 0.295 0.000 1.079 34 L CA 1.087 56.102 54.840 0.291 0.000 0.752 34 L CB -0.320 41.838 42.059 0.165 0.000 0.906 34 L HN 0.198 nan 8.230 nan 0.000 0.436 35 R N 0.223 120.846 120.500 0.205 0.000 2.062 35 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 35 R C 1.841 178.187 176.300 0.076 0.000 1.128 35 R CA 0.934 57.110 56.100 0.127 0.000 0.960 35 R CB -0.342 30.002 30.300 0.073 0.000 0.855 35 R HN 0.261 nan 8.270 nan 0.000 0.432 36 K N 0.548 120.990 120.400 0.071 0.000 2.525 36 K HA 0.040 4.360 4.320 -0.000 0.000 0.192 36 K C 1.491 178.085 176.600 -0.010 0.000 1.029 36 K CA 0.718 57.020 56.287 0.026 0.000 1.029 36 K CB 0.479 32.996 32.500 0.029 0.000 0.814 36 K HN 0.313 nan 8.250 nan 0.000 0.503 37 G N 0.782 109.574 108.800 -0.013 0.000 3.126 37 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.224 37 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.224 37 G C -0.128 174.391 174.900 -0.634 0.000 1.142 37 G CA -0.396 44.546 45.100 -0.262 0.000 0.759 37 G HN 0.340 nan 8.290 nan 0.000 0.550 38 N N -1.376 117.141 118.700 -0.305 0.000 2.758 38 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 38 N C 0.322 175.667 175.510 -0.275 0.000 1.076 38 N CA 0.482 53.388 53.050 -0.240 0.000 0.696 38 N CB -1.431 36.929 38.487 -0.210 0.000 0.979 38 N HN 0.547 nan 8.380 nan 0.000 0.550 39 Y N -0.858 119.452 120.300 0.016 0.000 2.436 39 Y HA 0.495 5.045 4.550 0.000 0.000 0.288 39 Y C 1.325 177.230 175.900 0.008 0.000 1.112 39 Y CA 0.616 58.722 58.100 0.011 0.000 1.220 39 Y CB 0.615 39.082 38.460 0.012 0.000 1.073 39 Y HN 0.345 nan 8.280 nan 0.000 0.552 40 A N -0.722 122.185 122.820 0.144 0.000 2.612 40 A HA 0.407 4.727 4.320 -0.000 0.000 0.293 40 A C 0.240 177.860 177.584 0.059 0.000 1.075 40 A CA -0.629 51.457 52.037 0.082 0.000 0.680 40 A CB 0.895 19.940 19.000 0.075 0.000 1.279 40 A HN -0.055 nan 8.150 nan 0.000 0.411 41 E N 0.377 120.601 120.200 0.039 0.000 2.097 41 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 41 E C 0.331 176.956 176.600 0.042 0.000 1.000 41 E CA 1.378 57.797 56.400 0.031 0.000 0.804 41 E CB 0.001 29.714 29.700 0.022 0.000 0.740 41 E HN 0.536 nan 8.360 nan 0.000 0.454 42 R N -0.778 119.751 120.500 0.048 0.000 2.795 42 R HA 0.565 4.905 4.340 -0.000 0.000 0.275 42 R C -1.021 175.322 176.300 0.072 0.000 0.981 42 R CA -0.661 55.474 56.100 0.058 0.000 0.917 42 R CB 2.594 32.920 30.300 0.043 0.000 1.202 42 R HN -0.218 nan 8.270 nan 0.000 0.469 43 V N 1.360 121.335 119.914 0.101 0.000 2.443 43 V HA 0.385 4.505 4.120 -0.000 0.000 0.293 43 V C 0.512 176.652 176.094 0.076 0.000 1.021 43 V CA -0.901 61.457 62.300 0.096 0.000 0.848 43 V CB 1.716 33.639 31.823 0.166 0.000 0.998 43 V HN 0.976 nan 8.190 nan 0.000 0.424 44 G N 2.790 111.596 108.800 0.010 0.000 2.614 44 G HA2 0.382 4.342 3.960 -0.000 0.000 0.239 44 G HA3 0.382 4.342 3.960 -0.000 0.000 0.239 44 G C 1.100 175.967 174.900 -0.055 0.000 1.240 44 G CA 0.256 45.353 45.100 -0.004 0.000 0.842 44 G HN 1.079 nan 8.290 nan 0.000 0.584 45 A N 0.961 123.774 122.820 -0.012 0.000 2.015 45 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 45 A C 2.522 180.071 177.584 -0.058 0.000 1.163 45 A CA 2.163 54.187 52.037 -0.022 0.000 0.646 45 A CB -0.660 18.361 19.000 0.035 0.000 0.806 45 A HN 0.959 nan 8.150 nan 0.000 0.448 46 G N -0.482 108.299 108.800 -0.032 0.000 2.404 46 G HA2 0.074 4.034 3.960 -0.000 0.000 0.214 46 G HA3 0.074 4.034 3.960 -0.000 0.000 0.214 46 G C 1.795 176.692 174.900 -0.005 0.000 1.189 46 G CA 1.254 46.355 45.100 0.000 0.000 0.789 46 G HN 0.761 nan 8.290 nan 0.000 0.533 47 A N 1.964 124.750 122.820 -0.055 0.000 1.915 47 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 47 A C 0.952 178.502 177.584 -0.056 0.000 1.198 47 A CA 2.526 54.520 52.037 -0.071 0.000 0.647 47 A CB -1.457 17.476 19.000 -0.111 0.000 0.825 47 A HN 0.443 nan 8.150 nan 0.000 0.456 48 P HA -0.060 nan 4.420 nan 0.000 0.218 48 P C 1.605 178.903 177.300 -0.003 0.000 1.149 48 P CA 1.337 64.380 63.100 -0.095 0.000 0.817 48 P CB -0.260 31.307 31.700 -0.221 0.000 0.785 49 V N -0.752 119.165 119.914 0.004 0.000 2.270 49 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 49 V C 2.571 178.701 176.094 0.061 0.000 1.043 49 V CA 1.710 64.029 62.300 0.033 0.000 1.014 49 V CB -1.499 30.337 31.823 0.022 0.000 0.645 49 V HN -0.006 nan 8.190 nan 0.000 0.447 50 Y N 0.133 120.405 120.300 -0.047 0.000 2.097 50 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 50 Y C 2.419 178.290 175.900 -0.048 0.000 1.152 50 Y CA 2.066 60.138 58.100 -0.048 0.000 1.136 50 Y CB -0.112 38.316 38.460 -0.054 0.000 0.975 50 Y HN 0.223 nan 8.280 nan 0.000 0.498 51 L N 0.590 121.958 121.223 0.241 0.000 2.046 51 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 51 L C 2.422 179.331 176.870 0.065 0.000 1.077 51 L CA 2.081 56.998 54.840 0.128 0.000 0.747 51 L CB -1.262 40.818 42.059 0.035 0.000 0.896 51 L HN 0.275 nan 8.230 nan 0.000 0.432 52 A N -0.348 122.509 122.820 0.063 0.000 1.908 52 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 52 A C 2.477 180.044 177.584 -0.028 0.000 1.181 52 A CA 2.136 54.212 52.037 0.064 0.000 0.627 52 A CB -1.268 17.799 19.000 0.112 0.000 0.818 52 A HN 0.608 nan 8.150 nan 0.000 0.445 53 A N -0.608 122.192 122.820 -0.033 0.000 1.877 53 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 53 A C 2.230 179.763 177.584 -0.085 0.000 1.186 53 A CA 1.862 53.850 52.037 -0.082 0.000 0.620 53 A CB -1.076 17.842 19.000 -0.137 0.000 0.822 53 A HN 0.458 nan 8.150 nan 0.000 0.443 54 V N 0.186 120.073 119.914 -0.045 0.000 2.392 54 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 54 V C 2.557 178.640 176.094 -0.018 0.000 1.059 54 V CA 2.020 64.333 62.300 0.021 0.000 1.051 54 V CB -0.774 31.102 31.823 0.088 0.000 0.658 54 V HN 0.558 nan 8.190 nan 0.000 0.455 55 L N -0.415 120.725 121.223 -0.137 0.000 2.056 55 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 55 L C 2.606 179.113 176.870 -0.604 0.000 1.078 55 L CA 1.859 56.527 54.840 -0.287 0.000 0.749 55 L CB -0.546 41.363 42.059 -0.250 0.000 0.901 55 L HN 0.413 nan 8.230 nan 0.000 0.433 56 E N -0.187 119.538 120.200 -0.792 0.000 2.051 56 E HA -0.302 4.048 4.350 -0.000 0.000 0.192 56 E C 2.207 178.616 176.600 -0.318 0.000 0.991 56 E CA 1.492 57.401 56.400 -0.818 0.000 0.799 56 E CB -0.221 29.219 29.700 -0.433 0.000 0.748 56 E HN 0.401 nan 8.360 nan 0.000 0.449 57 Y N 1.310 121.457 120.300 -0.256 0.000 2.069 57 Y HA -0.275 4.275 4.550 -0.000 0.000 0.278 57 Y C 1.902 177.727 175.900 -0.125 0.000 1.175 57 Y CA 2.112 60.121 58.100 -0.152 0.000 1.134 57 Y CB -0.463 37.925 38.460 -0.121 0.000 0.965 57 Y HN 0.049 nan 8.280 nan 0.000 0.498 58 L N -0.908 120.072 121.223 -0.404 0.000 2.156 58 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 58 L C 2.319 179.014 176.870 -0.293 0.000 1.095 58 L CA 1.544 56.134 54.840 -0.417 0.000 0.770 58 L CB -0.905 41.057 42.059 -0.163 0.000 0.914 58 L HN 0.201 nan 8.230 nan 0.000 0.439 59 T N 0.133 114.546 114.554 -0.235 0.000 2.720 59 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 59 T C 2.075 176.704 174.700 -0.118 0.000 1.037 59 T CA 1.426 63.454 62.100 -0.121 0.000 1.144 59 T CB -0.297 68.538 68.868 -0.055 0.000 0.864 59 T HN 0.447 nan 8.240 nan 0.000 0.444 60 A N 1.276 123.992 122.820 -0.175 0.000 1.898 60 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 60 A C 2.222 179.697 177.584 -0.182 0.000 1.181 60 A CA 1.941 53.895 52.037 -0.139 0.000 0.620 60 A CB -0.594 18.338 19.000 -0.115 0.000 0.819 60 A HN 0.512 nan 8.150 nan 0.000 0.442 61 E N 0.236 120.239 120.200 -0.328 0.000 2.047 61 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 61 E C 1.777 178.282 176.600 -0.158 0.000 0.987 61 E CA 1.411 57.638 56.400 -0.289 0.000 0.799 61 E CB -0.299 29.123 29.700 -0.462 0.000 0.752 61 E HN 0.620 nan 8.360 nan 0.000 0.449 62 I N 0.317 120.803 120.570 -0.140 0.000 2.226 62 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 62 I C 2.258 178.348 176.117 -0.045 0.000 1.100 62 I CA 0.891 62.147 61.300 -0.073 0.000 1.374 62 I CB -0.285 37.684 38.000 -0.052 0.000 1.057 62 I HN 0.208 nan 8.210 nan 0.000 0.413 63 L N 0.355 121.550 121.223 -0.046 0.000 2.056 63 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 63 L C 2.602 179.456 176.870 -0.026 0.000 1.078 63 L CA 1.177 56.004 54.840 -0.021 0.000 0.749 63 L CB -0.560 41.494 42.059 -0.009 0.000 0.901 63 L HN 0.213 nan 8.230 nan 0.000 0.433 64 E N 1.082 121.257 120.200 -0.041 0.000 2.048 64 E HA -0.265 4.085 4.350 -0.000 0.000 0.202 64 E C 2.078 178.660 176.600 -0.031 0.000 1.021 64 E CA 1.928 58.307 56.400 -0.035 0.000 0.825 64 E CB -0.432 29.242 29.700 -0.044 0.000 0.756 64 E HN 0.388 nan 8.360 nan 0.000 0.454 65 L N -0.433 120.771 121.223 -0.032 0.000 2.141 65 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 65 L C 2.493 179.355 176.870 -0.013 0.000 1.094 65 L CA 0.926 55.753 54.840 -0.022 0.000 0.763 65 L CB -0.450 41.597 42.059 -0.021 0.000 0.908 65 L HN 0.246 nan 8.230 nan 0.000 0.437 66 A N 0.206 123.022 122.820 -0.006 0.000 1.970 66 A HA 0.024 4.343 4.320 -0.000 0.000 0.216 66 A C 2.398 179.967 177.584 -0.025 0.000 1.170 66 A CA 1.196 53.243 52.037 0.017 0.000 0.645 66 A CB -0.956 18.067 19.000 0.039 0.000 0.816 66 A HN 0.389 nan 8.150 nan 0.000 0.447 67 G N 0.617 109.396 108.800 -0.036 0.000 2.459 67 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 67 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 67 G C 1.352 176.201 174.900 -0.086 0.000 1.183 67 G CA 1.146 46.209 45.100 -0.061 0.000 0.776 67 G HN 0.521 nan 8.290 nan 0.000 0.552 68 N N 1.432 120.096 118.700 -0.059 0.000 2.104 68 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 68 N C 2.358 177.822 175.510 -0.077 0.000 1.024 68 N CA 1.432 54.449 53.050 -0.056 0.000 0.853 68 N CB -0.608 37.859 38.487 -0.033 0.000 1.008 68 N HN 0.336 nan 8.380 nan 0.000 0.424 69 A N 0.458 123.230 122.820 -0.080 0.000 2.015 69 A HA 0.153 4.473 4.320 -0.000 0.000 0.219 69 A C 2.294 179.727 177.584 -0.252 0.000 1.163 69 A CA 1.591 53.582 52.037 -0.077 0.000 0.646 69 A CB -0.562 18.449 19.000 0.019 0.000 0.806 69 A HN 0.321 nan 8.150 nan 0.000 0.448 70 A N -0.205 122.343 122.820 -0.454 0.000 1.872 70 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 70 A C 2.250 179.653 177.584 -0.302 0.000 1.187 70 A CA 1.422 53.027 52.037 -0.720 0.000 0.614 70 A CB -0.505 18.159 19.000 -0.560 0.000 0.826 70 A HN 0.499 nan 8.150 nan 0.000 0.442 71 R N -0.001 120.392 120.500 -0.178 0.000 2.080 71 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 71 R C 1.467 177.725 176.300 -0.071 0.000 1.137 71 R CA 2.065 58.107 56.100 -0.097 0.000 0.943 71 R CB -0.566 29.693 30.300 -0.068 0.000 0.846 71 R HN 0.487 nan 8.270 nan 0.000 0.431 72 D N 0.402 120.762 120.400 -0.066 0.000 2.149 72 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 72 D C 1.087 177.373 176.300 -0.022 0.000 1.001 72 D CA 1.252 55.231 54.000 -0.035 0.000 0.849 72 D CB -0.508 40.279 40.800 -0.022 0.000 0.939 72 D HN 0.431 nan 8.370 nan 0.000 0.449 73 N N 0.639 119.320 118.700 -0.031 0.000 2.383 73 N HA -0.035 4.705 4.740 -0.000 0.000 0.192 73 N C -0.360 175.155 175.510 0.008 0.000 1.141 73 N CA 0.108 53.167 53.050 0.014 0.000 0.851 73 N CB 0.478 39.022 38.487 0.094 0.000 0.976 73 N HN 0.063 nan 8.380 nan 0.000 0.465 74 K N 0.175 120.563 120.400 -0.020 0.000 3.203 74 K HA -0.132 4.188 4.320 -0.000 0.000 0.270 74 K C -0.714 175.880 176.600 -0.011 0.000 1.132 74 K CA 0.798 57.077 56.287 -0.013 0.000 0.794 74 K CB -1.865 30.635 32.500 0.000 0.000 1.270 74 K HN 0.338 nan 8.250 nan 0.000 0.491 75 K N -0.967 119.411 120.400 -0.036 0.000 2.512 75 K HA 0.387 4.707 4.320 -0.000 0.000 0.263 75 K C 1.072 177.642 176.600 -0.049 0.000 0.966 75 K CA -0.081 56.194 56.287 -0.021 0.000 0.851 75 K CB 1.500 34.018 32.500 0.030 0.000 1.395 75 K HN 0.137 nan 8.250 nan 0.000 0.440 76 T N -2.386 112.158 114.554 -0.017 0.000 2.990 76 T HA 0.138 4.488 4.350 -0.000 0.000 0.249 76 T C 0.553 175.249 174.700 -0.006 0.000 1.039 76 T CA -0.056 62.032 62.100 -0.019 0.000 1.036 76 T CB 0.153 69.017 68.868 -0.007 0.000 0.994 76 T HN 0.393 nan 8.240 nan 0.000 0.489 77 R N 1.213 121.726 120.500 0.022 0.000 2.294 77 R HA 0.550 4.890 4.340 -0.000 0.000 0.319 77 R C -0.839 175.522 176.300 0.102 0.000 0.984 77 R CA -0.811 55.317 56.100 0.046 0.000 0.861 77 R CB 0.437 30.765 30.300 0.047 0.000 1.104 77 R HN 0.288 nan 8.270 nan 0.000 0.451 78 I N 7.247 127.876 120.570 0.098 0.000 2.587 78 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 78 I C 0.761 176.987 176.117 0.182 0.000 1.134 78 I CA 0.259 61.675 61.300 0.194 0.000 1.410 78 I CB 0.284 38.345 38.000 0.103 0.000 1.392 78 I HN 0.552 nan 8.210 nan 0.000 0.545 79 I N 4.809 125.513 120.570 0.224 0.000 2.947 79 I HA 0.477 4.647 4.170 -0.000 0.000 0.314 79 I C -2.098 173.974 176.117 -0.075 0.000 1.028 79 I CA -2.389 58.904 61.300 -0.012 0.000 1.077 79 I CB 1.015 38.946 38.000 -0.114 0.000 1.274 79 I HN 0.230 nan 8.210 nan 0.000 0.485 80 P HA -0.173 nan 4.420 nan 0.000 0.216 80 P C 1.413 178.658 177.300 -0.092 0.000 1.150 80 P CA 1.280 64.346 63.100 -0.057 0.000 0.843 80 P CB -0.057 31.616 31.700 -0.045 0.000 0.787 81 R N -0.128 120.260 120.500 -0.186 0.000 2.103 81 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 81 R C 2.033 178.241 176.300 -0.153 0.000 1.142 81 R CA 1.977 57.954 56.100 -0.205 0.000 0.960 81 R CB -1.645 28.478 30.300 -0.296 0.000 0.858 81 R HN 0.371 nan 8.270 nan 0.000 0.439 82 H N -0.807 118.262 119.070 -0.002 0.000 2.395 82 H HA 0.027 4.582 4.556 -0.000 0.000 0.299 82 H C 1.926 177.251 175.328 -0.005 0.000 1.070 82 H CA 1.331 57.377 56.048 -0.003 0.000 1.356 82 H CB 0.007 29.767 29.762 -0.003 0.000 1.401 82 H HN 0.110 nan 8.280 nan 0.000 0.524 83 L N 0.316 121.590 121.223 0.086 0.000 2.056 83 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 83 L C 2.669 179.555 176.870 0.026 0.000 1.078 83 L CA 1.140 56.007 54.840 0.046 0.000 0.749 83 L CB -0.330 41.745 42.059 0.027 0.000 0.901 83 L HN 0.242 nan 8.230 nan 0.000 0.433 84 Q N 0.823 120.630 119.800 0.011 0.000 2.002 84 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 84 Q C 2.178 178.187 176.000 0.014 0.000 0.988 84 Q CA 1.969 57.775 55.803 0.005 0.000 0.843 84 Q CB -0.515 28.217 28.738 -0.009 0.000 0.908 84 Q HN 0.424 nan 8.270 nan 0.000 0.420 85 L N -0.128 121.111 121.223 0.027 0.000 2.079 85 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 85 L C 2.434 179.322 176.870 0.031 0.000 1.081 85 L CA 1.063 55.924 54.840 0.035 0.000 0.752 85 L CB -0.888 41.209 42.059 0.062 0.000 0.896 85 L HN 0.396 nan 8.230 nan 0.000 0.433 86 A N -0.331 122.511 122.820 0.037 0.000 1.883 86 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 86 A C 2.311 179.900 177.584 0.008 0.000 1.186 86 A CA 2.108 54.157 52.037 0.021 0.000 0.624 86 A CB -0.803 18.209 19.000 0.020 0.000 0.822 86 A HN 0.208 nan 8.150 nan 0.000 0.444 87 V N 0.480 120.398 119.914 0.008 0.000 2.302 87 V HA -0.158 3.962 4.120 -0.000 0.000 0.243 87 V C 2.485 178.581 176.094 0.004 0.000 1.036 87 V CA 1.850 64.151 62.300 0.002 0.000 1.020 87 V CB -0.731 31.093 31.823 0.001 0.000 0.657 87 V HN 0.540 nan 8.190 nan 0.000 0.453 88 R N 0.482 120.985 120.500 0.006 0.000 2.276 88 R HA 0.049 4.389 4.340 -0.000 0.000 0.203 88 R C 1.220 177.524 176.300 0.006 0.000 1.017 88 R CA 0.461 56.564 56.100 0.005 0.000 1.010 88 R CB -0.570 29.733 30.300 0.005 0.000 0.900 88 R HN 0.453 nan 8.270 nan 0.000 0.469 89 N N 1.114 119.818 118.700 0.007 0.000 2.336 89 N HA -0.040 4.700 4.740 -0.000 0.000 0.189 89 N C -0.448 175.065 175.510 0.005 0.000 1.113 89 N CA 0.406 53.460 53.050 0.007 0.000 0.858 89 N CB 0.342 38.834 38.487 0.009 0.000 0.970 89 N HN 0.259 nan 8.380 nan 0.000 0.471 90 D N 0.669 121.071 120.400 0.004 0.000 2.440 90 D HA 0.063 4.703 4.640 -0.000 0.000 0.239 90 D C 0.534 176.837 176.300 0.004 0.000 1.084 90 D CA -0.223 53.779 54.000 0.003 0.000 0.843 90 D CB 1.598 42.397 40.800 -0.001 0.000 1.097 90 D HN -0.012 nan 8.370 nan 0.000 0.531 91 E N 2.423 122.626 120.200 0.006 0.000 2.114 91 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 91 E C 0.937 177.542 176.600 0.008 0.000 1.008 91 E CA 1.565 57.969 56.400 0.007 0.000 0.810 91 E CB 0.471 30.175 29.700 0.007 0.000 0.739 91 E HN 0.624 nan 8.360 nan 0.000 0.456 92 E N -0.190 120.016 120.200 0.010 0.000 2.102 92 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 92 E C 2.308 178.914 176.600 0.011 0.000 0.971 92 E CA 0.180 56.587 56.400 0.013 0.000 0.821 92 E CB 0.076 29.788 29.700 0.021 0.000 0.777 92 E HN 0.212 nan 8.360 nan 0.000 0.460 93 L N 1.401 122.627 121.223 0.005 0.000 2.042 93 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 93 L C 2.381 179.252 176.870 0.001 0.000 1.076 93 L CA 1.111 55.950 54.840 -0.001 0.000 0.749 93 L CB -0.413 41.639 42.059 -0.011 0.000 0.893 93 L HN 0.180 nan 8.230 nan 0.000 0.432 94 N N 0.401 119.103 118.700 0.003 0.000 2.104 94 N HA -0.261 4.479 4.740 -0.000 0.000 0.190 94 N C 1.823 177.336 175.510 0.005 0.000 1.024 94 N CA 1.528 54.580 53.050 0.004 0.000 0.853 94 N CB -0.025 38.464 38.487 0.004 0.000 1.008 94 N HN 0.160 nan 8.380 nan 0.000 0.424 95 K N -0.341 120.062 120.400 0.007 0.000 2.062 95 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 95 K C 1.928 178.533 176.600 0.008 0.000 1.051 95 K CA 0.818 57.110 56.287 0.007 0.000 0.941 95 K CB -0.235 32.270 32.500 0.008 0.000 0.719 95 K HN 0.206 nan 8.250 nan 0.000 0.440 96 L N 1.234 122.462 121.223 0.009 0.000 2.131 96 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 96 L C 1.423 178.298 176.870 0.008 0.000 1.092 96 L CA 1.496 56.342 54.840 0.009 0.000 0.759 96 L CB 0.012 42.077 42.059 0.011 0.000 0.903 96 L HN 0.169 nan 8.230 nan 0.000 0.435 97 L N -0.894 120.333 121.223 0.006 0.000 2.791 97 L HA 0.229 4.569 4.340 -0.000 0.000 0.239 97 L C 2.021 178.895 176.870 0.006 0.000 1.203 97 L CA 0.324 55.167 54.840 0.006 0.000 1.002 97 L CB -0.745 41.317 42.059 0.004 0.000 1.295 97 L HN 0.299 nan 8.230 nan 0.000 0.504 98 G N 0.588 109.392 108.800 0.006 0.000 2.450 98 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 98 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 98 G C 1.443 176.346 174.900 0.006 0.000 1.130 98 G CA 0.380 45.483 45.100 0.006 0.000 0.760 98 G HN 0.350 nan 8.290 nan 0.000 0.557 99 R N -0.658 119.846 120.500 0.007 0.000 2.694 99 R HA 0.417 4.757 4.340 -0.000 0.000 0.334 99 R C -0.985 175.319 176.300 0.007 0.000 1.143 99 R CA -0.225 55.879 56.100 0.007 0.000 1.073 99 R CB 1.089 31.393 30.300 0.008 0.000 1.366 99 R HN 0.142 nan 8.270 nan 0.000 0.577 100 V N 0.173 120.091 119.914 0.007 0.000 2.680 100 V HA 0.362 4.482 4.120 -0.000 0.000 0.309 100 V C -0.020 176.077 176.094 0.005 0.000 1.052 100 V CA -0.655 61.649 62.300 0.007 0.000 0.908 100 V CB 2.398 34.226 31.823 0.008 0.000 1.001 100 V HN 0.106 nan 8.190 nan 0.000 0.431 101 T N 5.508 120.065 114.554 0.005 0.000 2.794 101 T HA 0.604 4.954 4.350 -0.000 0.000 0.280 101 T C -0.250 174.451 174.700 0.002 0.000 0.987 101 T CA -0.132 61.970 62.100 0.003 0.000 0.993 101 T CB 0.968 69.837 68.868 0.002 0.000 0.939 101 T HN 0.382 nan 8.240 nan 0.000 0.449 102 I N 3.117 123.687 120.570 -0.000 0.000 2.306 102 I HA 0.388 4.557 4.170 -0.000 0.000 0.288 102 I C 0.943 177.057 176.117 -0.006 0.000 1.036 102 I CA -0.815 60.484 61.300 -0.002 0.000 1.221 102 I CB 0.783 38.781 38.000 -0.003 0.000 1.385 102 I HN 0.701 nan 8.210 nan 0.000 0.472 103 A N 6.182 129.000 122.820 -0.005 0.000 2.561 103 A HA 0.024 4.344 4.320 -0.000 0.000 0.234 103 A C 0.945 178.520 177.584 -0.014 0.000 1.055 103 A CA 0.178 52.210 52.037 -0.008 0.000 0.756 103 A CB 0.090 19.087 19.000 -0.005 0.000 0.986 103 A HN 0.823 nan 8.150 nan 0.000 0.505 104 Q N -0.096 119.694 119.800 -0.017 0.000 2.481 104 Q HA -0.213 4.127 4.340 -0.000 0.000 0.272 104 Q C 1.050 177.029 176.000 -0.036 0.000 1.157 104 Q CA 1.351 57.138 55.803 -0.027 0.000 0.935 104 Q CB -2.152 26.567 28.738 -0.031 0.000 1.338 104 Q HN 1.250 nan 8.270 nan 0.000 0.494 105 G N -0.620 108.164 108.800 -0.027 0.000 2.441 105 G HA2 0.325 4.285 3.960 -0.000 0.000 0.212 105 G HA3 0.325 4.285 3.960 -0.000 0.000 0.212 105 G C 0.884 175.767 174.900 -0.028 0.000 1.164 105 G CA 1.077 46.159 45.100 -0.029 0.000 0.811 105 G HN 1.010 nan 8.290 nan 0.000 0.535 106 G N -1.060 107.728 108.800 -0.021 0.000 2.645 106 G HA2 0.131 4.091 3.960 -0.000 0.000 0.239 106 G HA3 0.131 4.091 3.960 -0.000 0.000 0.239 106 G C 0.065 174.959 174.900 -0.011 0.000 1.331 106 G CA 0.661 45.751 45.100 -0.016 0.000 0.890 106 G HN 1.598 nan 8.290 nan 0.000 0.572 107 V N -2.449 117.461 119.914 -0.007 0.000 3.113 107 V HA 0.846 4.966 4.120 -0.000 0.000 0.316 107 V C 0.914 177.008 176.094 -0.001 0.000 1.125 107 V CA -1.329 60.968 62.300 -0.003 0.000 1.026 107 V CB 1.663 33.485 31.823 -0.002 0.000 1.080 107 V HN 1.070 nan 8.190 nan 0.000 0.444 108 L N 1.617 122.841 121.223 0.002 0.000 2.426 108 L HA 0.350 4.690 4.340 -0.000 0.000 0.271 108 L C -2.056 174.816 176.870 0.003 0.000 1.169 108 L CA -1.223 53.620 54.840 0.004 0.000 0.836 108 L CB 0.574 42.636 42.059 0.005 0.000 1.112 108 L HN 0.552 nan 8.230 nan 0.000 0.465 109 P HA 0.091 nan 4.420 nan 0.000 0.264 109 P C -1.020 176.283 177.300 0.004 0.000 1.236 109 P CA 0.227 63.330 63.100 0.004 0.000 0.811 109 P CB 0.179 31.883 31.700 0.006 0.000 0.840 110 N N 3.610 122.312 118.700 0.003 0.000 2.549 110 N HA 0.347 5.087 4.740 -0.000 0.000 0.290 110 N C -1.520 173.991 175.510 0.002 0.000 1.122 110 N CA -0.452 52.599 53.050 0.003 0.000 0.885 110 N CB 0.852 39.341 38.487 0.003 0.000 1.455 110 N HN 0.084 nan 8.380 nan 0.000 0.521 111 I N 1.817 122.389 120.570 0.002 0.000 2.404 111 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 111 I C 0.089 176.207 176.117 0.002 0.000 0.992 111 I CA -1.055 60.246 61.300 0.002 0.000 1.149 111 I CB 1.747 39.748 38.000 0.002 0.000 1.315 111 I HN 0.263 nan 8.210 nan 0.000 0.446 112 Q N 3.509 123.310 119.800 0.002 0.000 2.300 112 Q HA 0.028 4.368 4.340 -0.000 0.000 0.280 112 Q C 1.376 177.377 176.000 0.001 0.000 1.033 112 Q CA 0.144 55.948 55.803 0.001 0.000 0.903 112 Q CB 1.173 29.912 28.738 0.001 0.000 1.195 112 Q HN 0.921 nan 8.270 nan 0.000 0.386 113 S N 1.635 117.336 115.700 0.001 0.000 2.370 113 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 113 S C 1.685 176.285 174.600 0.001 0.000 1.033 113 S CA 1.379 59.580 58.200 0.001 0.000 1.011 113 S CB -0.417 62.784 63.200 0.001 0.000 0.852 113 S HN 0.471 nan 8.310 nan 0.000 0.457 114 V N 1.380 121.295 119.914 0.001 0.000 2.982 114 V HA 0.024 4.144 4.120 -0.000 0.000 0.265 114 V C 1.927 178.022 176.094 0.001 0.000 1.122 114 V CA 1.434 63.735 62.300 0.001 0.000 1.143 114 V CB -0.671 31.153 31.823 0.001 0.000 0.726 114 V HN 0.616 nan 8.190 nan 0.000 0.507 115 L N -0.815 120.409 121.223 0.001 0.000 2.446 115 L HA 0.180 4.520 4.340 -0.000 0.000 0.219 115 L C 0.890 177.761 176.870 0.001 0.000 1.116 115 L CA 0.079 54.920 54.840 0.001 0.000 0.844 115 L CB -0.147 41.912 42.059 0.001 0.000 0.970 115 L HN 0.207 nan 8.230 nan 0.000 0.457 116 L N 1.939 123.162 121.223 0.001 0.000 2.426 116 L HA 0.148 4.488 4.340 -0.000 0.000 0.271 116 L C -1.608 175.263 176.870 0.001 0.000 1.169 116 L CA -1.723 53.117 54.840 0.001 0.000 0.836 116 L CB -0.103 41.957 42.059 0.001 0.000 1.112 116 L HN -0.075 nan 8.230 nan 0.000 0.465 117 P HA 0.023 nan 4.420 nan 0.000 0.266 117 P C -1.083 176.217 177.300 0.001 0.000 1.195 117 P CA -0.150 62.950 63.100 0.001 0.000 0.768 117 P CB 0.365 32.066 31.700 0.001 0.000 0.838 118 K N 3.198 123.599 120.400 0.001 0.000 2.363 118 K HA 0.133 4.453 4.320 -0.000 0.000 0.289 118 K C 0.699 177.299 176.600 0.001 0.000 1.063 118 K CA -0.111 56.176 56.287 0.001 0.000 0.967 118 K CB 0.523 33.024 32.500 0.001 0.000 0.987 118 K HN 0.356 nan 8.250 nan 0.000 0.473 119 K N 0.000 120.401 120.400 0.001 0.000 2.780 119 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 119 K CA 0.000 56.288 56.287 0.001 0.000 0.838 119 K CB 0.000 32.501 32.500 0.001 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543