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 3aea_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.598 174.600 -0.003 0.000 1.055 35 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 35 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 36 S N 1.970 117.668 115.700 -0.003 0.000 2.616 36 S HA 0.658 5.128 4.470 -0.001 0.000 0.277 36 S C -0.274 174.324 174.600 -0.003 0.000 1.234 36 S CA -0.516 57.684 58.200 -0.001 0.000 1.028 36 S CB 0.625 63.825 63.200 0.001 0.000 0.988 36 S HN 0.555 nan 8.310 nan 0.000 0.522 37 K N 2.181 122.582 120.400 0.000 0.000 2.679 37 K HA 0.630 4.950 4.320 -0.001 0.000 0.188 37 K C 0.318 176.923 176.600 0.007 0.000 1.055 37 K CA -0.689 55.597 56.287 -0.001 0.000 1.006 37 K CB 0.803 33.301 32.500 -0.003 0.000 1.317 37 K HN 0.407 nan 8.250 nan 0.000 0.584 38 A N 1.699 124.520 122.820 0.003 0.000 1.975 38 A HA 0.081 4.401 4.320 -0.001 0.000 0.215 38 A C 2.185 179.778 177.584 0.014 0.000 1.170 38 A CA 1.215 53.256 52.037 0.007 0.000 0.656 38 A CB -0.251 18.744 19.000 -0.008 0.000 0.821 38 A HN 0.711 nan 8.150 nan 0.000 0.449 39 A N 0.443 123.265 122.820 0.004 0.000 1.929 39 A HA -0.028 4.292 4.320 -0.001 0.000 0.216 39 A C 2.492 180.119 177.584 0.072 0.000 1.176 39 A CA 2.028 54.077 52.037 0.020 0.000 0.628 39 A CB -0.801 18.191 19.000 -0.013 0.000 0.816 39 A HN 0.868 nan 8.150 nan 0.000 0.444 40 S N 0.070 115.793 115.700 0.039 0.000 2.371 40 S HA -0.056 4.414 4.470 -0.001 0.000 0.224 40 S C 1.897 176.569 174.600 0.120 0.000 1.029 40 S CA 1.329 59.561 58.200 0.053 0.000 0.978 40 S CB -0.715 62.486 63.200 0.001 0.000 0.833 40 S HN 0.410 nan 8.310 nan 0.000 0.466 41 L N 1.063 122.333 121.223 0.079 0.000 2.093 41 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 41 L C 3.050 179.935 176.870 0.024 0.000 1.085 41 L CA 1.767 56.646 54.840 0.064 0.000 0.755 41 L CB -0.781 41.307 42.059 0.050 0.000 0.904 41 L HN 0.546 nan 8.230 nan 0.000 0.435 42 H N -0.972 118.040 119.070 -0.096 0.000 2.357 42 H HA -0.267 4.289 4.556 -0.001 0.000 0.301 42 H C 2.120 177.277 175.328 -0.285 0.000 1.082 42 H CA 2.055 57.922 56.048 -0.301 0.000 1.342 42 H CB -0.134 29.437 29.762 -0.319 0.000 1.389 42 H HN 0.473 nan 8.280 nan 0.000 0.511 43 W N 2.133 123.251 121.300 -0.303 0.000 2.358 43 W HA -0.167 4.493 4.660 -0.000 0.000 0.303 43 W C 2.364 178.749 176.519 -0.223 0.000 1.208 43 W CA 2.510 59.691 57.345 -0.273 0.000 1.274 43 W CB -0.341 29.049 29.460 -0.117 0.000 1.138 43 W HN 0.078 nan 8.180 nan 0.000 0.515 44 T N -0.304 114.317 114.554 0.111 0.000 2.746 44 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 44 T C 1.890 176.499 174.700 -0.151 0.000 1.039 44 T CA 1.723 63.827 62.100 0.007 0.000 1.142 44 T CB -1.243 67.698 68.868 0.122 0.000 0.866 44 T HN 0.362 nan 8.240 nan 0.000 0.444 45 G N 1.243 109.946 108.800 -0.163 0.000 2.442 45 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.219 45 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.219 45 G C 1.460 176.338 174.900 -0.036 0.000 1.141 45 G CA 0.734 45.785 45.100 -0.082 0.000 0.763 45 G HN 0.525 nan 8.290 nan 0.000 0.554 46 E N 0.007 120.003 120.200 -0.340 0.000 2.077 46 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 46 E C 2.735 179.238 176.600 -0.161 0.000 0.989 46 E CA 0.563 56.854 56.400 -0.182 0.000 0.800 46 E CB 0.010 29.441 29.700 -0.449 0.000 0.746 46 E HN 0.196 nan 8.360 nan 0.000 0.452 47 R N 0.305 120.588 120.500 -0.362 0.000 2.193 47 R HA -0.001 4.338 4.340 -0.001 0.000 0.213 47 R C 2.247 178.447 176.300 -0.168 0.000 1.055 47 R CA 0.447 56.348 56.100 -0.331 0.000 0.995 47 R CB -0.596 29.384 30.300 -0.532 0.000 0.893 47 R HN 0.123 nan 8.270 nan 0.000 0.459 48 V N 1.448 121.299 119.914 -0.105 0.000 2.323 48 V HA -0.160 3.960 4.120 -0.001 0.000 0.244 48 V C 2.539 178.621 176.094 -0.020 0.000 1.041 48 V CA 1.708 63.984 62.300 -0.040 0.000 1.025 48 V CB -0.530 31.293 31.823 -0.000 0.000 0.656 48 V HN 0.157 nan 8.190 nan 0.000 0.451 49 V N -2.472 117.457 119.914 0.025 0.000 2.809 49 V HA -0.120 4.000 4.120 -0.001 0.000 0.256 49 V C 2.199 178.243 176.094 -0.084 0.000 1.080 49 V CA 1.990 64.300 62.300 0.015 0.000 1.102 49 V CB -0.664 31.214 31.823 0.092 0.000 0.705 49 V HN 0.444 nan 8.190 nan 0.000 0.475 50 S N 1.613 117.239 115.700 -0.123 0.000 2.355 50 S HA -0.128 4.342 4.470 -0.001 0.000 0.222 50 S C 2.041 176.536 174.600 -0.175 0.000 1.031 50 S CA 1.759 59.810 58.200 -0.249 0.000 0.993 50 S CB -0.318 62.768 63.200 -0.190 0.000 0.859 50 S HN 0.856 nan 8.310 nan 0.000 0.453 51 V N 0.107 119.953 119.914 -0.113 0.000 2.667 51 V HA 0.040 4.159 4.120 -0.001 0.000 0.252 51 V C 2.032 178.087 176.094 -0.064 0.000 1.065 51 V CA 1.050 63.302 62.300 -0.080 0.000 1.083 51 V CB -0.810 30.978 31.823 -0.059 0.000 0.692 51 V HN 0.314 nan 8.190 nan 0.000 0.468 52 L N -0.309 120.877 121.223 -0.061 0.000 2.072 52 L HA 0.077 4.417 4.340 -0.001 0.000 0.205 52 L C 2.248 179.087 176.870 -0.051 0.000 1.079 52 L CA 1.959 56.774 54.840 -0.042 0.000 0.752 52 L CB -0.525 41.519 42.059 -0.026 0.000 0.906 52 L HN 0.380 nan 8.230 nan 0.000 0.436 53 L N -1.173 119.997 121.223 -0.088 0.000 2.141 53 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 53 L C 2.194 179.013 176.870 -0.084 0.000 1.094 53 L CA 1.503 56.287 54.840 -0.094 0.000 0.763 53 L CB -0.644 41.316 42.059 -0.166 0.000 0.908 53 L HN 0.339 nan 8.230 nan 0.000 0.437 54 L N -0.535 120.631 121.223 -0.094 0.000 2.093 54 L HA 0.025 4.364 4.340 -0.001 0.000 0.208 54 L C 2.254 179.096 176.870 -0.047 0.000 1.085 54 L CA 1.972 56.769 54.840 -0.071 0.000 0.755 54 L CB -1.152 40.863 42.059 -0.072 0.000 0.904 54 L HN 0.275 nan 8.230 nan 0.000 0.435 55 G N -0.910 107.866 108.800 -0.039 0.000 2.421 55 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.217 55 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.217 55 G C 1.560 176.452 174.900 -0.014 0.000 1.143 55 G CA 0.732 45.818 45.100 -0.023 0.000 0.784 55 G HN 0.405 nan 8.290 nan 0.000 0.541 56 L N 0.014 121.227 121.223 -0.017 0.000 2.217 56 L HA 0.135 4.474 4.340 -0.001 0.000 0.211 56 L C 2.761 179.629 176.870 -0.003 0.000 1.107 56 L CA 0.149 54.986 54.840 -0.005 0.000 0.783 56 L CB -0.202 41.856 42.059 -0.003 0.000 0.919 56 L HN 0.178 nan 8.230 nan 0.000 0.442 57 L N 0.282 121.495 121.223 -0.016 0.000 2.017 57 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 57 L C -0.059 176.810 176.870 -0.001 0.000 1.073 57 L CA 1.384 56.211 54.840 -0.021 0.000 0.745 57 L CB -1.912 40.121 42.059 -0.043 0.000 0.894 57 L HN 0.275 nan 8.230 nan 0.000 0.432 58 P HA -0.064 nan 4.420 nan 0.000 0.225 58 P C 1.299 178.645 177.300 0.078 0.000 1.156 58 P CA 1.378 64.498 63.100 0.033 0.000 0.787 58 P CB 0.138 31.840 31.700 0.003 0.000 0.802 59 A N 0.718 123.563 122.820 0.042 0.000 1.969 59 A HA 0.044 4.364 4.320 -0.001 0.000 0.218 59 A C 2.430 180.036 177.584 0.036 0.000 1.169 59 A CA 1.733 53.792 52.037 0.036 0.000 0.635 59 A CB -1.330 17.682 19.000 0.019 0.000 0.810 59 A HN 0.224 nan 8.150 nan 0.000 0.445 60 A N -1.568 121.276 122.820 0.039 0.000 1.929 60 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 60 A C 2.110 179.718 177.584 0.039 0.000 1.176 60 A CA 1.496 53.549 52.037 0.027 0.000 0.628 60 A CB -0.734 18.276 19.000 0.016 0.000 0.816 60 A HN 0.691 nan 8.150 nan 0.000 0.444 61 Y N 0.271 120.540 120.300 -0.052 0.000 2.242 61 Y HA -0.082 4.467 4.550 -0.001 0.000 0.291 61 Y C 1.863 177.741 175.900 -0.036 0.000 1.137 61 Y CA 1.756 59.823 58.100 -0.055 0.000 1.181 61 Y CB -0.129 38.293 38.460 -0.064 0.000 0.989 61 Y HN 0.211 nan 8.280 nan 0.000 0.527 62 L N -0.382 120.859 121.223 0.030 0.000 2.102 62 L HA -0.075 4.264 4.340 -0.001 0.000 0.202 62 L C 0.579 177.406 176.870 -0.072 0.000 1.076 62 L CA 0.937 55.755 54.840 -0.036 0.000 0.761 62 L CB -0.223 41.864 42.059 0.046 0.000 0.921 62 L HN 0.083 nan 8.230 nan 0.000 0.444 63 N N 0.229 118.906 118.700 -0.038 0.000 2.851 63 N HA 0.223 4.963 4.740 -0.001 0.000 0.248 63 N C -2.671 172.818 175.510 -0.035 0.000 1.221 63 N CA -1.710 51.318 53.050 -0.037 0.000 0.847 63 N CB 1.111 39.588 38.487 -0.015 0.000 1.150 63 N HN -0.111 nan 8.380 nan 0.000 0.507 64 P HA 0.299 nan 4.420 nan 0.000 0.287 64 P C -0.237 177.041 177.300 -0.037 0.000 1.307 64 P CA -0.387 62.685 63.100 -0.047 0.000 0.777 64 P CB 0.341 31.998 31.700 -0.071 0.000 0.883 65 C N 0.029 119.316 119.300 -0.022 0.000 3.336 65 C HA 0.518 4.977 4.460 -0.001 0.000 0.339 65 C C 1.976 176.964 174.990 -0.004 0.000 1.468 65 C CA -0.347 58.663 59.018 -0.015 0.000 1.287 65 C CB 1.032 28.770 27.740 -0.004 0.000 1.682 65 C HN 0.408 nan 8.230 nan 0.000 0.451 66 S N 0.008 115.714 115.700 0.010 0.000 2.383 66 S HA -0.020 4.449 4.470 -0.001 0.000 0.227 66 S C 1.965 176.659 174.600 0.157 0.000 1.026 66 S CA 2.003 60.233 58.200 0.050 0.000 0.981 66 S CB -0.617 62.628 63.200 0.075 0.000 0.818 66 S HN 1.352 nan 8.310 nan 0.000 0.472 67 A N 0.531 123.426 122.820 0.124 0.000 1.969 67 A HA 0.029 4.349 4.320 -0.001 0.000 0.218 67 A C 2.049 179.708 177.584 0.125 0.000 1.169 67 A CA 1.609 53.731 52.037 0.140 0.000 0.635 67 A CB -0.511 18.533 19.000 0.074 0.000 0.810 67 A HN 0.586 nan 8.150 nan 0.000 0.445 68 M N -0.533 119.110 119.600 0.073 0.000 2.447 68 M HA 0.018 4.498 4.480 -0.001 0.000 0.264 68 M C 0.967 177.291 176.300 0.041 0.000 1.095 68 M CA 1.130 56.461 55.300 0.050 0.000 1.125 68 M CB -0.163 32.450 32.600 0.022 0.000 1.389 68 M HN 0.286 nan 8.290 nan 0.000 0.459 69 D N -0.941 119.466 120.400 0.011 0.000 2.097 69 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 69 D C 1.753 177.996 176.300 -0.095 0.000 0.984 69 D CA 1.567 55.519 54.000 -0.081 0.000 0.826 69 D CB -0.300 40.382 40.800 -0.197 0.000 0.973 69 D HN 0.425 nan 8.370 nan 0.000 0.460 70 Y N 1.355 121.682 120.300 0.044 0.000 2.200 70 Y HA -0.165 4.384 4.550 -0.001 0.000 0.290 70 Y C 2.765 178.727 175.900 0.102 0.000 1.137 70 Y CA 1.336 59.474 58.100 0.062 0.000 1.163 70 Y CB -0.329 38.166 38.460 0.058 0.000 0.988 70 Y HN -0.020 nan 8.280 nan 0.000 0.518 71 S N -0.328 115.507 115.700 0.223 0.000 2.423 71 S HA -0.165 4.304 4.470 -0.001 0.000 0.231 71 S C 1.872 176.538 174.600 0.109 0.000 1.014 71 S CA 1.112 59.401 58.200 0.148 0.000 0.965 71 S CB -0.704 62.556 63.200 0.100 0.000 0.785 71 S HN 0.352 nan 8.310 nan 0.000 0.495 72 L N 1.681 122.955 121.223 0.085 0.000 2.179 72 L HA 0.363 4.702 4.340 -0.001 0.000 0.208 72 L C 2.565 179.483 176.870 0.080 0.000 1.096 72 L CA 1.281 56.155 54.840 0.056 0.000 0.779 72 L CB -1.019 41.054 42.059 0.024 0.000 0.922 72 L HN 0.354 nan 8.230 nan 0.000 0.443 73 A N -0.895 121.989 122.820 0.108 0.000 2.014 73 A HA 0.066 4.386 4.320 -0.001 0.000 0.218 73 A C 2.369 180.166 177.584 0.354 0.000 1.163 73 A CA 1.305 53.436 52.037 0.158 0.000 0.652 73 A CB -0.743 18.287 19.000 0.049 0.000 0.808 73 A HN 0.481 nan 8.150 nan 0.000 0.449 74 A N -0.123 122.910 122.820 0.355 0.000 1.855 74 A HA 0.310 4.629 4.320 -0.001 0.000 0.213 74 A C 2.470 180.082 177.584 0.046 0.000 1.195 74 A CA 1.646 53.829 52.037 0.242 0.000 0.610 74 A CB -0.971 18.135 19.000 0.177 0.000 0.837 74 A HN 0.938 nan 8.150 nan 0.000 0.444 75 A N -0.889 121.963 122.820 0.053 0.000 1.969 75 A HA 0.058 4.378 4.320 -0.001 0.000 0.218 75 A C 2.079 179.689 177.584 0.042 0.000 1.169 75 A CA 1.556 53.602 52.037 0.014 0.000 0.635 75 A CB -0.494 18.512 19.000 0.010 0.000 0.810 75 A HN 0.449 nan 8.150 nan 0.000 0.445 76 L N 0.304 121.569 121.223 0.069 0.000 2.056 76 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 76 L C 2.845 179.769 176.870 0.089 0.000 1.078 76 L CA 2.629 57.520 54.840 0.084 0.000 0.749 76 L CB -0.649 41.453 42.059 0.072 0.000 0.901 76 L HN 0.593 nan 8.230 nan 0.000 0.433 77 T N -3.383 111.221 114.554 0.083 0.000 2.896 77 T HA -0.139 4.210 4.350 -0.001 0.000 0.263 77 T C 2.008 176.687 174.700 -0.035 0.000 1.050 77 T CA 1.104 63.237 62.100 0.056 0.000 1.140 77 T CB -0.656 68.284 68.868 0.120 0.000 0.877 77 T HN 0.270 nan 8.240 nan 0.000 0.457 78 L N 0.364 121.512 121.223 -0.125 0.000 1.976 78 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 78 L C 2.889 179.616 176.870 -0.237 0.000 1.071 78 L CA 2.182 56.832 54.840 -0.318 0.000 0.746 78 L CB -0.472 41.338 42.059 -0.415 0.000 0.890 78 L HN 0.370 nan 8.230 nan 0.000 0.432 79 H N -0.584 118.405 119.070 -0.136 0.000 2.352 79 H HA -0.154 4.402 4.556 -0.001 0.000 0.299 79 H C 1.891 177.253 175.328 0.056 0.000 1.097 79 H CA 1.902 57.951 56.048 0.002 0.000 1.311 79 H CB -0.449 29.319 29.762 0.010 0.000 1.377 79 H HN 0.361 nan 8.280 nan 0.000 0.504 80 G N -1.279 107.480 108.800 -0.069 0.000 2.402 80 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.216 80 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.216 80 G C 1.662 176.560 174.900 -0.003 0.000 1.162 80 G CA 1.030 46.085 45.100 -0.075 0.000 0.777 80 G HN 0.599 nan 8.290 nan 0.000 0.539 81 H N -0.938 118.088 119.070 -0.073 0.000 2.353 81 H HA -0.067 4.488 4.556 -0.001 0.000 0.300 81 H C 2.063 177.453 175.328 0.104 0.000 1.090 81 H CA 1.574 57.600 56.048 -0.035 0.000 1.327 81 H CB -0.184 29.497 29.762 -0.136 0.000 1.383 81 H HN 0.377 nan 8.280 nan 0.000 0.508 82 W N 0.639 121.860 121.300 -0.131 0.000 2.584 82 W HA 0.210 4.870 4.660 -0.000 0.000 0.264 82 W C 2.519 178.955 176.519 -0.138 0.000 1.264 82 W CA 1.009 58.276 57.345 -0.129 0.000 1.306 82 W CB -1.014 28.425 29.460 -0.035 0.000 1.110 82 W HN 0.378 nan 8.180 nan 0.000 0.606 83 G N 0.864 109.670 108.800 0.010 0.000 2.464 83 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.214 83 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.214 83 G C 1.378 176.270 174.900 -0.014 0.000 1.218 83 G CA 1.273 46.325 45.100 -0.080 0.000 0.794 83 G HN 0.000 nan 8.290 nan 0.000 0.542 84 I N 2.085 122.652 120.570 -0.005 0.000 2.361 84 I HA -0.105 4.065 4.170 -0.001 0.000 0.251 84 I C 3.041 179.169 176.117 0.018 0.000 1.133 84 I CA 1.298 62.612 61.300 0.024 0.000 1.413 84 I CB -1.665 36.359 38.000 0.041 0.000 1.073 84 I HN 0.250 nan 8.210 nan 0.000 0.424 85 G N 0.770 109.560 108.800 -0.016 0.000 2.475 85 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.220 85 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.220 85 G C 1.580 176.480 174.900 0.001 0.000 1.125 85 G CA 0.454 45.539 45.100 -0.025 0.000 0.755 85 G HN 0.374 nan 8.290 nan 0.000 0.565 86 Q N 0.025 119.836 119.800 0.018 0.000 2.096 86 Q HA 0.005 4.345 4.340 -0.001 0.000 0.197 86 Q C 3.021 179.011 176.000 -0.018 0.000 0.964 86 Q CA 0.982 56.788 55.803 0.006 0.000 0.838 86 Q CB -0.681 28.068 28.738 0.019 0.000 0.906 86 Q HN 0.435 nan 8.270 nan 0.000 0.444 87 V N 0.694 120.624 119.914 0.026 0.000 2.332 87 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 87 V C 2.527 178.685 176.094 0.106 0.000 1.055 87 V CA 1.390 63.745 62.300 0.092 0.000 1.038 87 V CB -0.805 31.123 31.823 0.174 0.000 0.651 87 V HN 0.068 nan 8.190 nan 0.000 0.450 88 V N 1.179 121.136 119.914 0.072 0.000 2.295 88 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 88 V C 2.809 178.917 176.094 0.023 0.000 1.049 88 V CA 2.616 64.955 62.300 0.064 0.000 1.024 88 V CB -1.238 30.611 31.823 0.044 0.000 0.648 88 V HN 0.823 nan 8.190 nan 0.000 0.447 89 T N -2.947 111.597 114.554 -0.017 0.000 2.962 89 T HA -0.173 4.176 4.350 -0.001 0.000 0.270 89 T C 1.491 176.140 174.700 -0.085 0.000 1.088 89 T CA 1.421 63.495 62.100 -0.043 0.000 1.127 89 T CB -0.284 68.555 68.868 -0.049 0.000 0.883 89 T HN 0.436 nan 8.240 nan 0.000 0.493 90 D N 0.620 120.923 120.400 -0.162 0.000 2.146 90 D HA 0.042 4.682 4.640 -0.001 0.000 0.209 90 D C 1.804 177.913 176.300 -0.318 0.000 0.973 90 D CA 1.206 55.001 54.000 -0.342 0.000 0.860 90 D CB -0.166 40.241 40.800 -0.654 0.000 1.015 90 D HN 0.532 nan 8.370 nan 0.000 0.465 91 Y N 0.758 121.062 120.300 0.008 0.000 2.343 91 Y HA 0.089 4.639 4.550 -0.001 0.000 0.294 91 Y C 1.165 177.069 175.900 0.006 0.000 1.122 91 Y CA -0.205 57.900 58.100 0.007 0.000 1.173 91 Y CB 0.074 38.539 38.460 0.009 0.000 1.077 91 Y HN -0.306 nan 8.280 nan 0.000 0.542 92 V N 4.287 124.291 119.914 0.150 0.000 2.409 92 V HA 0.032 4.152 4.120 -0.001 0.000 0.270 92 V C 0.037 176.162 176.094 0.051 0.000 1.019 92 V CA -0.149 62.205 62.300 0.090 0.000 1.066 92 V CB -0.412 31.454 31.823 0.071 0.000 1.021 92 V HN 0.181 nan 8.190 nan 0.000 0.476 93 R N 4.166 124.694 120.500 0.048 0.000 2.295 93 R HA 0.754 5.093 4.340 -0.001 0.000 0.324 93 R C 0.335 176.648 176.300 0.023 0.000 0.968 93 R CA -0.018 56.099 56.100 0.029 0.000 0.837 93 R CB 1.588 31.907 30.300 0.031 0.000 1.133 93 R HN 0.982 nan 8.270 nan 0.000 0.450 94 G N 1.551 110.360 108.800 0.016 0.000 2.321 94 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.339 94 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.339 94 G C -0.342 174.564 174.900 0.011 0.000 1.518 94 G CA -0.561 44.547 45.100 0.013 0.000 0.994 94 G HN 0.411 nan 8.290 nan 0.000 0.668 95 D N -0.137 120.269 120.400 0.009 0.000 2.216 95 D HA 0.200 4.839 4.640 -0.001 0.000 0.208 95 D C 2.559 178.865 176.300 0.010 0.000 0.960 95 D CA 1.928 55.932 54.000 0.007 0.000 0.861 95 D CB 0.113 40.916 40.800 0.005 0.000 0.985 95 D HN 0.725 nan 8.370 nan 0.000 0.493 96 A N -0.080 122.747 122.820 0.012 0.000 1.970 96 A HA 0.066 4.385 4.320 -0.001 0.000 0.216 96 A C 2.296 179.890 177.584 0.017 0.000 1.170 96 A CA 0.557 52.602 52.037 0.013 0.000 0.645 96 A CB -0.451 18.556 19.000 0.012 0.000 0.816 96 A HN 0.290 nan 8.150 nan 0.000 0.447 97 L N -1.047 120.187 121.223 0.018 0.000 2.095 97 L HA -0.124 4.216 4.340 -0.001 0.000 0.204 97 L C 2.772 179.657 176.870 0.026 0.000 1.080 97 L CA 1.017 55.871 54.840 0.023 0.000 0.759 97 L CB -0.359 41.715 42.059 0.025 0.000 0.914 97 L HN 0.393 nan 8.230 nan 0.000 0.439 98 Q N -0.154 119.660 119.800 0.023 0.000 2.224 98 Q HA -0.236 4.103 4.340 -0.001 0.000 0.203 98 Q C 2.105 178.119 176.000 0.023 0.000 0.970 98 Q CA 1.096 56.912 55.803 0.022 0.000 0.865 98 Q CB 0.012 28.759 28.738 0.014 0.000 0.922 98 Q HN 0.372 nan 8.270 nan 0.000 0.445 99 K N 0.510 120.922 120.400 0.021 0.000 2.057 99 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 99 K C 1.915 178.533 176.600 0.030 0.000 1.049 99 K CA 1.235 57.535 56.287 0.023 0.000 0.931 99 K CB -0.030 32.481 32.500 0.018 0.000 0.714 99 K HN 0.132 nan 8.250 nan 0.000 0.440 100 A N 0.562 123.400 122.820 0.030 0.000 1.930 100 A HA 0.078 4.397 4.320 -0.001 0.000 0.215 100 A C 2.210 179.819 177.584 0.043 0.000 1.176 100 A CA 1.293 53.351 52.037 0.034 0.000 0.632 100 A CB -0.456 18.562 19.000 0.030 0.000 0.819 100 A HN 0.431 nan 8.150 nan 0.000 0.445 101 A N -0.124 122.722 122.820 0.043 0.000 1.898 101 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 101 A C 2.050 179.671 177.584 0.062 0.000 1.181 101 A CA 1.562 53.629 52.037 0.051 0.000 0.620 101 A CB -0.300 18.729 19.000 0.048 0.000 0.819 101 A HN 0.283 nan 8.150 nan 0.000 0.442 102 K N -0.086 120.348 120.400 0.057 0.000 2.211 102 K HA 0.037 4.357 4.320 -0.001 0.000 0.203 102 K C 2.150 178.808 176.600 0.096 0.000 1.050 102 K CA 1.129 57.460 56.287 0.073 0.000 0.945 102 K CB -0.480 32.052 32.500 0.053 0.000 0.732 102 K HN 0.463 nan 8.250 nan 0.000 0.451 103 A N 0.761 123.625 122.820 0.074 0.000 1.874 103 A HA 0.004 4.324 4.320 -0.001 0.000 0.214 103 A C 2.448 180.081 177.584 0.082 0.000 1.189 103 A CA 1.711 53.791 52.037 0.071 0.000 0.615 103 A CB -0.976 18.056 19.000 0.053 0.000 0.830 103 A HN 0.332 nan 8.150 nan 0.000 0.443 104 G N -0.226 108.621 108.800 0.078 0.000 2.432 104 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.219 104 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.219 104 G C 1.473 176.435 174.900 0.103 0.000 1.135 104 G CA 1.255 46.404 45.100 0.083 0.000 0.767 104 G HN 0.467 nan 8.290 nan 0.000 0.550 105 L N -0.024 121.270 121.223 0.119 0.000 2.072 105 L HA 0.176 4.515 4.340 -0.001 0.000 0.205 105 L C 2.464 179.454 176.870 0.200 0.000 1.079 105 L CA 1.319 56.257 54.840 0.163 0.000 0.752 105 L CB -0.515 41.645 42.059 0.168 0.000 0.906 105 L HN 0.168 nan 8.230 nan 0.000 0.436 106 L N -0.095 121.239 121.223 0.184 0.000 2.083 106 L HA -0.047 4.293 4.340 -0.001 0.000 0.209 106 L C 2.508 179.383 176.870 0.009 0.000 1.083 106 L CA 1.960 56.842 54.840 0.070 0.000 0.752 106 L CB -1.012 41.094 42.059 0.079 0.000 0.899 106 L HN 0.295 nan 8.230 nan 0.000 0.433 107 A N -0.756 122.108 122.820 0.072 0.000 1.902 107 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 107 A C 2.358 180.074 177.584 0.219 0.000 1.181 107 A CA 1.992 54.101 52.037 0.120 0.000 0.623 107 A CB -0.886 18.215 19.000 0.168 0.000 0.818 107 A HN 0.488 nan 8.150 nan 0.000 0.443 108 L N -0.480 120.851 121.223 0.180 0.000 2.027 108 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 108 L C 2.711 179.672 176.870 0.151 0.000 1.074 108 L CA 1.714 56.663 54.840 0.183 0.000 0.745 108 L CB -0.218 41.917 42.059 0.127 0.000 0.898 108 L HN 0.376 nan 8.230 nan 0.000 0.433 109 S N -0.213 115.528 115.700 0.069 0.000 2.383 109 S HA -0.124 4.346 4.470 -0.001 0.000 0.227 109 S C 2.010 176.594 174.600 -0.026 0.000 1.026 109 S CA 1.039 59.227 58.200 -0.019 0.000 0.981 109 S CB -0.221 62.825 63.200 -0.256 0.000 0.818 109 S HN 0.585 nan 8.310 nan 0.000 0.472 110 A N 0.844 123.630 122.820 -0.056 0.000 1.898 110 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 110 A C 1.799 179.365 177.584 -0.030 0.000 1.181 110 A CA 1.115 53.105 52.037 -0.078 0.000 0.620 110 A CB -0.791 18.097 19.000 -0.187 0.000 0.819 110 A HN 0.441 nan 8.150 nan 0.000 0.442 111 F N 0.955 120.926 119.950 0.035 0.000 2.234 111 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 111 F C 2.684 178.510 175.800 0.044 0.000 1.087 111 F CA 1.775 59.794 58.000 0.032 0.000 1.340 111 F CB -0.732 38.276 39.000 0.013 0.000 1.031 111 F HN 0.167 nan 8.300 nan 0.000 0.500 112 T N -0.271 114.423 114.554 0.234 0.000 2.777 112 T HA -0.211 4.139 4.350 -0.001 0.000 0.266 112 T C 1.795 176.597 174.700 0.170 0.000 1.040 112 T CA 1.256 63.455 62.100 0.165 0.000 1.141 112 T CB -0.700 68.245 68.868 0.129 0.000 0.868 112 T HN 0.199 nan 8.240 nan 0.000 0.444 113 F N 2.213 122.181 119.950 0.031 0.000 2.186 113 F HA 0.122 4.648 4.527 -0.001 0.000 0.299 113 F C 2.436 178.275 175.800 0.066 0.000 1.090 113 F CA 0.711 58.727 58.000 0.027 0.000 1.307 113 F CB -0.635 38.353 39.000 -0.021 0.000 1.019 113 F HN 0.134 nan 8.300 nan 0.000 0.489 114 A N 0.125 122.971 122.820 0.043 0.000 1.930 114 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 114 A C 2.489 180.106 177.584 0.054 0.000 1.175 114 A CA 1.519 53.550 52.037 -0.010 0.000 0.627 114 A CB -1.750 17.263 19.000 0.023 0.000 0.815 114 A HN 0.479 nan 8.150 nan 0.000 0.443 115 G N -0.247 108.618 108.800 0.108 0.000 2.422 115 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.218 115 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.218 115 G C 1.548 176.543 174.900 0.159 0.000 1.146 115 G CA 1.023 46.213 45.100 0.150 0.000 0.769 115 G HN 0.429 nan 8.290 nan 0.000 0.547 116 L N -0.113 121.136 121.223 0.044 0.000 2.072 116 L HA -0.048 4.292 4.340 -0.001 0.000 0.205 116 L C 2.998 179.860 176.870 -0.012 0.000 1.079 116 L CA 0.549 55.395 54.840 0.010 0.000 0.752 116 L CB -0.436 41.593 42.059 -0.049 0.000 0.906 116 L HN 0.229 nan 8.230 nan 0.000 0.436 117 C N -1.122 118.099 119.300 -0.132 0.000 2.425 117 C HA -0.220 4.240 4.460 -0.001 0.000 0.277 117 C C 2.748 177.828 174.990 0.150 0.000 1.280 117 C CA 0.483 59.467 59.018 -0.056 0.000 1.744 117 C CB -0.771 26.854 27.740 -0.192 0.000 1.989 117 C HN 0.543 nan 8.230 nan 0.000 0.491 118 Y N 0.217 120.571 120.300 0.089 0.000 2.181 118 Y HA -0.188 4.362 4.550 -0.001 0.000 0.288 118 Y C 2.147 178.190 175.900 0.238 0.000 1.146 118 Y CA 1.703 59.924 58.100 0.203 0.000 1.164 118 Y CB -0.671 37.884 38.460 0.159 0.000 0.982 118 Y HN 0.340 nan 8.280 nan 0.000 0.515 119 F N 0.972 120.927 119.950 0.008 0.000 2.234 119 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 119 F C 1.892 177.599 175.800 -0.155 0.000 1.087 119 F CA 1.631 59.575 58.000 -0.093 0.000 1.340 119 F CB -0.372 38.619 39.000 -0.015 0.000 1.031 119 F HN 0.048 nan 8.300 nan 0.000 0.500 120 N N -1.005 117.643 118.700 -0.087 0.000 2.270 120 N HA -0.179 4.560 4.740 -0.001 0.000 0.181 120 N C 1.544 176.930 175.510 -0.207 0.000 1.016 120 N CA 1.169 54.034 53.050 -0.309 0.000 0.870 120 N CB -0.581 37.406 38.487 -0.835 0.000 0.979 120 N HN 0.411 nan 8.380 nan 0.000 0.431 121 Y N 0.487 120.668 120.300 -0.198 0.000 2.230 121 Y HA 0.048 4.598 4.550 -0.001 0.000 0.294 121 Y C 2.246 177.905 175.900 -0.401 0.000 1.120 121 Y CA 1.412 59.395 58.100 -0.195 0.000 1.129 121 Y CB -0.052 38.328 38.460 -0.134 0.000 1.040 121 Y HN 0.156 nan 8.280 nan 0.000 0.519 122 H N -1.203 117.713 119.070 -0.257 0.000 2.547 122 H HA 0.100 4.656 4.556 -0.001 0.000 0.272 122 H C 0.091 175.161 175.328 -0.431 0.000 0.971 122 H CA 0.721 56.548 56.048 -0.368 0.000 1.245 122 H CB 0.493 29.940 29.762 -0.526 0.000 1.440 122 H HN 0.309 nan 8.280 nan 0.000 0.540 123 D N -0.211 119.904 120.400 -0.475 0.000 2.666 123 D HA 0.059 4.699 4.640 -0.001 0.000 0.252 123 D C 1.625 177.555 176.300 -0.617 0.000 1.143 123 D CA -0.132 53.499 54.000 -0.614 0.000 1.096 123 D CB 2.227 42.414 40.800 -1.022 0.000 1.260 123 D HN -0.053 nan 8.370 nan 0.000 0.633 124 V N -1.634 117.906 119.914 -0.623 0.000 2.720 124 V HA 0.238 4.358 4.120 -0.001 0.000 0.256 124 V C 1.133 177.051 176.094 -0.293 0.000 1.082 124 V CA 1.158 63.245 62.300 -0.354 0.000 1.101 124 V CB -1.440 30.273 31.823 -0.184 0.000 0.693 124 V HN 0.826 nan 8.190 nan 0.000 0.479 125 G N -0.349 108.193 108.800 -0.429 0.000 2.699 125 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.686 125 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.686 125 G C -0.064 174.979 174.900 0.239 0.000 1.301 125 G CA -0.252 44.797 45.100 -0.085 0.000 0.816 125 G HN 0.340 nan 8.290 nan 0.000 0.595 126 I N -0.048 120.640 120.570 0.196 0.000 2.127 126 I HA -0.248 3.922 4.170 -0.001 0.000 0.241 126 I C 3.134 179.293 176.117 0.069 0.000 1.075 126 I CA 2.109 63.486 61.300 0.128 0.000 1.334 126 I CB -0.765 37.247 38.000 0.021 0.000 1.040 126 I HN 0.641 nan 8.210 nan 0.000 0.405 127 C N 0.660 119.974 119.300 0.023 0.000 2.413 127 C HA -0.198 4.261 4.460 -0.001 0.000 0.276 127 C C 2.894 177.890 174.990 0.010 0.000 1.236 127 C CA 1.149 60.166 59.018 -0.001 0.000 1.735 127 C CB -0.836 26.892 27.740 -0.020 0.000 2.031 127 C HN 0.408 nan 8.230 nan 0.000 0.474 128 K N 1.012 121.423 120.400 0.019 0.000 2.155 128 K HA 0.043 4.363 4.320 -0.001 0.000 0.203 128 K C 2.005 178.645 176.600 0.067 0.000 1.052 128 K CA 1.379 57.678 56.287 0.020 0.000 0.948 128 K CB -0.386 32.105 32.500 -0.014 0.000 0.728 128 K HN 0.407 nan 8.250 nan 0.000 0.448 129 A N -0.108 122.791 122.820 0.131 0.000 1.898 129 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 129 A C 2.203 179.862 177.584 0.125 0.000 1.181 129 A CA 1.680 53.827 52.037 0.184 0.000 0.620 129 A CB -0.634 18.561 19.000 0.324 0.000 0.819 129 A HN 0.097 nan 8.150 nan 0.000 0.442 130 V N -0.112 119.848 119.914 0.077 0.000 2.358 130 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 130 V C 3.039 179.188 176.094 0.092 0.000 1.047 130 V CA 1.806 64.133 62.300 0.045 0.000 1.035 130 V CB -1.277 30.498 31.823 -0.079 0.000 0.658 130 V HN 0.597 nan 8.190 nan 0.000 0.452 131 A N -0.405 122.453 122.820 0.063 0.000 1.902 131 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 131 A C 2.254 179.923 177.584 0.140 0.000 1.181 131 A CA 2.274 54.364 52.037 0.089 0.000 0.623 131 A CB -0.470 18.552 19.000 0.036 0.000 0.818 131 A HN 0.501 nan 8.150 nan 0.000 0.443 132 M N -1.497 118.174 119.600 0.118 0.000 2.132 132 M HA -0.055 4.424 4.480 -0.001 0.000 0.263 132 M C 2.158 178.543 176.300 0.142 0.000 1.065 132 M CA 1.252 56.618 55.300 0.110 0.000 1.122 132 M CB -0.325 32.327 32.600 0.087 0.000 1.365 132 M HN 0.434 nan 8.290 nan 0.000 0.411 133 L N -0.486 120.848 121.223 0.185 0.000 2.201 133 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 133 L C 1.976 179.003 176.870 0.262 0.000 1.105 133 L CA 1.680 56.644 54.840 0.207 0.000 0.775 133 L CB -0.432 41.771 42.059 0.240 0.000 0.913 133 L HN 0.397 nan 8.230 nan 0.000 0.440 134 W N 1.080 122.396 121.300 0.028 0.000 2.444 134 W HA -0.085 4.575 4.660 -0.001 0.000 0.308 134 W C 1.050 177.584 176.519 0.025 0.000 1.183 134 W CA 0.740 58.102 57.345 0.028 0.000 1.340 134 W CB 0.114 29.598 29.460 0.040 0.000 1.138 134 W HN 0.151 nan 8.180 nan 0.000 0.510 135 K N 1.298 121.814 120.400 0.193 0.000 2.737 135 K HA 0.237 4.557 4.320 -0.001 0.000 0.251 135 K C -0.407 176.213 176.600 0.033 0.000 1.280 135 K CA 0.084 56.420 56.287 0.081 0.000 1.219 135 K CB -0.199 32.359 32.500 0.096 0.000 1.587 135 K HN 0.130 nan 8.250 nan 0.000 0.279 136 L N 0.000 121.214 121.223 -0.016 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 136 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 136 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502