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 2zgg_1_A DATA FIRST_RESID 23 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGADVAA KDKNGSTPLH LAARNGHLEV DATA SEQUENCE VKLLLEAGAD VNAQDKFGKT AFDISIDNGN EDLAEILQ 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.302 176.300 0.003 0.000 2.045 23 D CA 0.000 54.002 54.000 0.003 0.000 0.868 23 D CB 0.000 40.802 40.800 0.003 0.000 0.688 24 L N 0.792 122.017 121.223 0.003 0.000 2.129 24 L HA -0.022 4.305 4.340 -0.022 0.000 0.212 24 L C 2.495 179.369 176.870 0.006 0.000 1.087 24 L CA 2.047 56.889 54.840 0.004 0.000 0.757 24 L CB -0.744 41.317 42.059 0.004 0.000 0.896 24 L HN 0.759 nan 8.230 nan 0.000 0.434 25 G N 0.122 108.926 108.800 0.007 0.000 2.480 25 G HA2 -0.254 3.693 3.960 -0.022 0.000 0.216 25 G HA3 -0.254 3.693 3.960 -0.022 0.000 0.216 25 G C 1.663 176.569 174.900 0.011 0.000 1.200 25 G CA 0.619 45.725 45.100 0.010 0.000 0.782 25 G HN 0.292 nan 8.290 nan 0.000 0.554 26 K N 0.400 120.806 120.400 0.009 0.000 2.103 26 K HA -0.076 4.231 4.320 -0.022 0.000 0.207 26 K C 2.584 179.189 176.600 0.009 0.000 1.048 26 K CA 1.269 57.562 56.287 0.009 0.000 0.930 26 K CB -0.139 32.365 32.500 0.007 0.000 0.716 26 K HN 0.235 nan 8.250 nan 0.000 0.444 27 K N 0.563 120.967 120.400 0.007 0.000 2.097 27 K HA -0.116 4.191 4.320 -0.022 0.000 0.205 27 K C 2.056 178.659 176.600 0.005 0.000 1.050 27 K CA 0.710 57.000 56.287 0.005 0.000 0.938 27 K CB -0.102 32.400 32.500 0.002 0.000 0.718 27 K HN 0.008 nan 8.250 nan 0.000 0.442 28 L N 1.359 122.586 121.223 0.008 0.000 2.093 28 L HA -0.099 4.228 4.340 -0.022 0.000 0.208 28 L C 1.788 178.668 176.870 0.016 0.000 1.085 28 L CA 1.436 56.282 54.840 0.009 0.000 0.755 28 L CB -0.268 41.798 42.059 0.012 0.000 0.904 28 L HN 0.105 nan 8.230 nan 0.000 0.435 29 L N -0.570 120.666 121.223 0.021 0.000 2.046 29 L HA -0.174 4.153 4.340 -0.022 0.000 0.208 29 L C 2.678 179.565 176.870 0.029 0.000 1.077 29 L CA 1.500 56.358 54.840 0.031 0.000 0.747 29 L CB -0.649 41.428 42.059 0.030 0.000 0.896 29 L HN 0.391 nan 8.230 nan 0.000 0.432 30 E N 0.525 120.736 120.200 0.019 0.000 2.072 30 E HA -0.217 4.120 4.350 -0.022 0.000 0.191 30 E C 2.164 178.766 176.600 0.003 0.000 0.985 30 E CA 1.337 57.746 56.400 0.014 0.000 0.801 30 E CB 0.090 29.795 29.700 0.009 0.000 0.750 30 E HN 0.425 nan 8.360 nan 0.000 0.452 31 A N 1.310 124.127 122.820 -0.005 0.000 1.933 31 A HA -0.090 4.217 4.320 -0.022 0.000 0.218 31 A C 2.414 179.974 177.584 -0.038 0.000 1.175 31 A CA 2.109 54.132 52.037 -0.025 0.000 0.628 31 A CB -0.647 18.341 19.000 -0.020 0.000 0.814 31 A HN 0.369 nan 8.150 nan 0.000 0.444 32 A N -0.408 122.408 122.820 -0.007 0.000 1.873 32 A HA -0.127 4.180 4.320 -0.022 0.000 0.215 32 A C 2.247 179.856 177.584 0.042 0.000 1.186 32 A CA 1.617 53.661 52.037 0.011 0.000 0.616 32 A CB -0.520 18.505 19.000 0.041 0.000 0.823 32 A HN 0.541 nan 8.150 nan 0.000 0.442 33 R N -0.285 120.250 120.500 0.059 0.000 2.091 33 R HA -0.144 4.183 4.340 -0.022 0.000 0.238 33 R C 2.051 178.416 176.300 0.109 0.000 1.136 33 R CA 1.570 57.732 56.100 0.103 0.000 0.959 33 R CB -0.352 29.992 30.300 0.073 0.000 0.856 33 R HN 0.436 nan 8.270 nan 0.000 0.437 34 A N -0.450 122.367 122.820 -0.005 0.000 2.167 34 A HA 0.167 4.474 4.320 -0.022 0.000 0.214 34 A C 1.357 178.712 177.584 -0.381 0.000 1.151 34 A CA 0.838 52.834 52.037 -0.069 0.000 0.735 34 A CB -0.220 18.750 19.000 -0.051 0.000 0.802 34 A HN 0.613 nan 8.150 nan 0.000 0.467 35 G N -0.812 107.607 108.800 -0.635 0.000 2.176 35 G HA2 -0.266 3.681 3.960 -0.022 0.000 0.252 35 G HA3 -0.266 3.681 3.960 -0.022 0.000 0.252 35 G C -0.027 174.634 174.900 -0.400 0.000 1.024 35 G CA 0.346 44.834 45.100 -1.021 0.000 0.755 35 G HN 0.638 nan 8.290 nan 0.000 0.507 36 Q N 0.878 120.546 119.800 -0.221 0.000 2.681 36 Q HA 0.232 4.559 4.340 -0.022 0.000 0.222 36 Q C 1.424 177.376 176.000 -0.080 0.000 1.258 36 Q CA 0.067 55.799 55.803 -0.118 0.000 1.014 36 Q CB 0.405 29.096 28.738 -0.079 0.000 1.384 36 Q HN 0.671 nan 8.270 nan 0.000 0.570 37 D N 1.856 122.213 120.400 -0.071 0.000 2.221 37 D HA -0.255 4.372 4.640 -0.022 0.000 0.204 37 D C 0.926 177.210 176.300 -0.027 0.000 0.982 37 D CA 1.241 55.217 54.000 -0.040 0.000 0.857 37 D CB 0.082 40.865 40.800 -0.027 0.000 0.934 37 D HN 0.542 nan 8.370 nan 0.000 0.475 38 D N 1.370 121.753 120.400 -0.027 0.000 2.144 38 D HA -0.214 4.413 4.640 -0.022 0.000 0.199 38 D C 1.687 177.977 176.300 -0.017 0.000 0.984 38 D CA 0.889 54.878 54.000 -0.019 0.000 0.834 38 D CB -0.556 40.233 40.800 -0.017 0.000 0.955 38 D HN 0.374 nan 8.370 nan 0.000 0.465 39 E N 0.267 120.454 120.200 -0.022 0.000 2.112 39 E HA -0.049 4.288 4.350 -0.022 0.000 0.190 39 E C 2.458 179.049 176.600 -0.014 0.000 0.979 39 E CA 0.329 56.718 56.400 -0.018 0.000 0.814 39 E CB 0.245 29.933 29.700 -0.021 0.000 0.762 39 E HN 0.104 nan 8.360 nan 0.000 0.460 40 V N 1.288 121.191 119.914 -0.018 0.000 2.343 40 V HA -0.269 3.838 4.120 -0.022 0.000 0.247 40 V C 2.242 178.333 176.094 -0.006 0.000 1.051 40 V CA 1.736 64.029 62.300 -0.011 0.000 1.036 40 V CB -0.430 31.385 31.823 -0.013 0.000 0.654 40 V HN 0.194 nan 8.190 nan 0.000 0.451 41 R N -0.398 120.098 120.500 -0.008 0.000 2.073 41 R HA -0.104 4.223 4.340 -0.022 0.000 0.234 41 R C 2.266 178.563 176.300 -0.004 0.000 1.134 41 R CA 1.769 57.866 56.100 -0.005 0.000 0.952 41 R CB -0.412 29.885 30.300 -0.005 0.000 0.850 41 R HN 0.440 nan 8.270 nan 0.000 0.433 42 I N 0.775 121.342 120.570 -0.005 0.000 2.202 42 I HA -0.286 3.871 4.170 -0.022 0.000 0.242 42 I C 2.229 178.345 176.117 -0.002 0.000 1.091 42 I CA 1.259 62.557 61.300 -0.004 0.000 1.368 42 I CB -0.236 37.761 38.000 -0.005 0.000 1.058 42 I HN 0.149 nan 8.210 nan 0.000 0.410 43 L N -0.295 120.926 121.223 -0.003 0.000 2.046 43 L HA -0.236 4.091 4.340 -0.022 0.000 0.208 43 L C 2.662 179.532 176.870 0.001 0.000 1.077 43 L CA 1.463 56.303 54.840 -0.001 0.000 0.747 43 L CB -0.420 41.639 42.059 -0.001 0.000 0.896 43 L HN 0.271 nan 8.230 nan 0.000 0.432 44 M N -0.739 118.861 119.600 0.001 0.000 2.132 44 M HA -0.160 4.307 4.480 -0.022 0.000 0.263 44 M C 2.440 178.741 176.300 0.002 0.000 1.065 44 M CA 1.792 57.093 55.300 0.002 0.000 1.122 44 M CB -0.480 32.121 32.600 0.002 0.000 1.365 44 M HN 0.300 nan 8.290 nan 0.000 0.411 45 A N 0.026 122.846 122.820 0.001 0.000 2.125 45 A HA -0.101 4.206 4.320 -0.022 0.000 0.219 45 A C 1.562 179.146 177.584 0.001 0.000 1.156 45 A CA 1.310 53.347 52.037 0.000 0.000 0.671 45 A CB -0.569 18.431 19.000 -0.000 0.000 0.794 45 A HN 0.477 nan 8.150 nan 0.000 0.459 46 N N -0.989 117.711 118.700 0.001 0.000 2.235 46 N HA 0.197 4.924 4.740 -0.022 0.000 0.209 46 N C 0.953 176.464 175.510 0.001 0.000 1.122 46 N CA 0.898 53.948 53.050 0.001 0.000 0.845 46 N CB 0.675 39.163 38.487 0.000 0.000 1.004 46 N HN 0.568 nan 8.380 nan 0.000 0.499 47 G N 0.208 109.009 108.800 0.002 0.000 2.157 47 G HA2 -0.256 3.691 3.960 -0.022 0.000 0.239 47 G HA3 -0.256 3.691 3.960 -0.022 0.000 0.239 47 G C 0.313 175.215 174.900 0.004 0.000 0.982 47 G CA 0.053 45.155 45.100 0.003 0.000 0.650 47 G HN 0.541 nan 8.290 nan 0.000 0.527 48 A N 0.207 123.029 122.820 0.004 0.000 2.540 48 A HA 0.435 4.742 4.320 -0.022 0.000 0.239 48 A C 0.479 178.068 177.584 0.007 0.000 1.061 48 A CA 0.842 52.882 52.037 0.005 0.000 0.758 48 A CB 0.284 19.287 19.000 0.005 0.000 0.991 48 A HN 0.492 nan 8.150 nan 0.000 0.502 49 D N 2.332 122.738 120.400 0.009 0.000 2.336 49 D HA 0.195 4.822 4.640 -0.022 0.000 0.249 49 D C 1.336 177.645 176.300 0.015 0.000 1.213 49 D CA 0.217 54.224 54.000 0.011 0.000 0.870 49 D CB 0.866 41.672 40.800 0.011 0.000 1.076 49 D HN 0.413 nan 8.370 nan 0.000 0.483 50 V N 2.494 122.417 119.914 0.015 0.000 3.241 50 V HA 0.018 4.125 4.120 -0.022 0.000 0.269 50 V C 1.558 177.669 176.094 0.027 0.000 1.151 50 V CA 1.399 63.711 62.300 0.020 0.000 1.158 50 V CB -0.738 31.094 31.823 0.015 0.000 0.764 50 V HN 0.491 nan 8.190 nan 0.000 0.508 51 A N 0.125 122.961 122.820 0.025 0.000 2.275 51 A HA 0.718 5.025 4.320 -0.022 0.000 0.212 51 A C 1.464 179.068 177.584 0.034 0.000 1.201 51 A CA 0.451 52.507 52.037 0.032 0.000 0.843 51 A CB -0.619 18.395 19.000 0.023 0.000 0.873 51 A HN 1.006 nan 8.150 nan 0.000 0.492 52 A N 0.487 123.325 122.820 0.030 0.000 2.547 52 A HA 0.396 4.703 4.320 -0.022 0.000 0.233 52 A C 0.343 177.947 177.584 0.033 0.000 1.067 52 A CA 0.519 52.572 52.037 0.026 0.000 0.763 52 A CB 0.073 19.086 19.000 0.023 0.000 1.007 52 A HN 0.468 nan 8.150 nan 0.000 0.506 53 K N 0.577 120.988 120.400 0.019 0.000 2.426 53 K HA 0.379 4.686 4.320 -0.022 0.000 0.251 53 K C -1.003 175.597 176.600 0.000 0.000 0.941 53 K CA -0.796 55.497 56.287 0.010 0.000 0.808 53 K CB 1.787 34.283 32.500 -0.007 0.000 1.265 53 K HN 0.878 nan 8.250 nan 0.000 0.432 54 D N 0.869 121.266 120.400 -0.004 0.000 2.507 54 D HA 0.119 4.746 4.640 -0.022 0.000 0.280 54 D C 0.695 176.982 176.300 -0.023 0.000 1.219 54 D CA -0.279 53.718 54.000 -0.005 0.000 1.085 54 D CB 0.452 41.256 40.800 0.007 0.000 1.134 54 D HN 0.097 nan 8.370 nan 0.000 0.583 55 K N -0.655 119.734 120.400 -0.019 0.000 2.211 55 K HA -0.040 4.267 4.320 -0.022 0.000 0.204 55 K C 0.669 177.236 176.600 -0.056 0.000 1.047 55 K CA 0.768 57.037 56.287 -0.029 0.000 0.935 55 K CB -0.478 32.012 32.500 -0.016 0.000 0.728 55 K HN 0.425 nan 8.250 nan 0.000 0.452 56 N N -0.157 118.502 118.700 -0.067 0.000 2.238 56 N HA 0.063 4.790 4.740 -0.022 0.000 0.222 56 N C 0.574 175.977 175.510 -0.178 0.000 1.133 56 N CA 0.641 53.612 53.050 -0.131 0.000 0.854 56 N CB 1.071 39.504 38.487 -0.089 0.000 1.041 56 N HN 0.282 nan 8.380 nan 0.000 0.510 57 G N 0.650 109.373 108.800 -0.129 0.000 2.153 57 G HA2 -0.278 3.669 3.960 -0.022 0.000 0.252 57 G HA3 -0.278 3.669 3.960 -0.022 0.000 0.252 57 G C -0.112 174.681 174.900 -0.178 0.000 0.994 57 G CA 0.201 45.219 45.100 -0.136 0.000 0.698 57 G HN 0.304 nan 8.290 nan 0.000 0.521 58 S N 0.933 116.544 115.700 -0.149 0.000 2.523 58 S HA 0.594 5.051 4.470 -0.022 0.000 0.275 58 S C 0.852 175.471 174.600 0.032 0.000 1.281 58 S CA 0.256 58.359 58.200 -0.163 0.000 1.050 58 S CB 1.361 64.537 63.200 -0.041 0.000 0.937 58 S HN 1.012 nan 8.310 nan 0.000 0.492 59 T N 1.225 115.933 114.554 0.257 0.000 2.881 59 T HA 0.371 4.708 4.350 -0.022 0.000 0.278 59 T C -2.173 172.644 174.700 0.195 0.000 0.982 59 T CA -1.999 60.243 62.100 0.237 0.000 0.989 59 T CB 0.501 69.533 68.868 0.273 0.000 1.058 59 T HN 0.122 nan 8.240 nan 0.000 0.529 60 P HA -0.065 nan 4.420 nan 0.000 0.216 60 P C 1.692 179.038 177.300 0.076 0.000 1.150 60 P CA 0.410 63.558 63.100 0.080 0.000 0.843 60 P CB -0.069 31.661 31.700 0.050 0.000 0.787 61 L N -1.088 120.163 121.223 0.045 0.000 2.012 61 L HA -0.223 4.104 4.340 -0.022 0.000 0.210 61 L C 2.151 179.005 176.870 -0.026 0.000 1.073 61 L CA 2.112 56.939 54.840 -0.022 0.000 0.748 61 L CB -1.334 40.661 42.059 -0.106 0.000 0.891 61 L HN 0.055 nan 8.230 nan 0.000 0.431 62 H N -1.091 118.010 119.070 0.053 0.000 2.321 62 H HA -0.131 4.410 4.556 -0.024 0.000 0.300 62 H C 2.167 177.529 175.328 0.057 0.000 1.087 62 H CA 2.158 58.240 56.048 0.058 0.000 1.319 62 H CB -0.261 29.539 29.762 0.062 0.000 1.379 62 H HN 0.291 nan 8.280 nan 0.000 0.501 63 L N -0.266 121.072 121.223 0.191 0.000 2.056 63 L HA -0.121 4.206 4.340 -0.022 0.000 0.207 63 L C 2.758 179.710 176.870 0.136 0.000 1.078 63 L CA 0.846 55.769 54.840 0.138 0.000 0.749 63 L CB -0.568 41.561 42.059 0.116 0.000 0.901 63 L HN 0.342 nan 8.230 nan 0.000 0.433 64 A N 0.246 123.146 122.820 0.134 0.000 1.902 64 A HA -0.142 4.165 4.320 -0.022 0.000 0.217 64 A C 2.545 180.192 177.584 0.106 0.000 1.181 64 A CA 1.746 53.889 52.037 0.175 0.000 0.623 64 A CB -0.629 18.447 19.000 0.126 0.000 0.818 64 A HN 0.394 nan 8.150 nan 0.000 0.443 65 A N -0.297 122.560 122.820 0.062 0.000 1.873 65 A HA -0.131 4.176 4.320 -0.022 0.000 0.215 65 A C 2.224 179.808 177.584 -0.001 0.000 1.186 65 A CA 1.416 53.465 52.037 0.020 0.000 0.616 65 A CB -0.477 18.530 19.000 0.011 0.000 0.823 65 A HN 0.520 nan 8.150 nan 0.000 0.442 66 R N -0.317 120.203 120.500 0.033 0.000 2.127 66 R HA -0.092 4.235 4.340 -0.022 0.000 0.238 66 R C 0.563 176.838 176.300 -0.042 0.000 1.134 66 R CA 1.404 57.511 56.100 0.012 0.000 0.975 66 R CB -0.215 30.115 30.300 0.049 0.000 0.865 66 R HN 0.439 nan 8.270 nan 0.000 0.447 67 N N -0.468 118.189 118.700 -0.071 0.000 2.268 67 N HA 0.059 4.786 4.740 -0.022 0.000 0.204 67 N C 0.273 175.494 175.510 -0.481 0.000 1.124 67 N CA 0.685 53.602 53.050 -0.222 0.000 0.838 67 N CB 1.198 39.604 38.487 -0.134 0.000 0.994 67 N HN 0.317 nan 8.380 nan 0.000 0.489 68 G N 1.315 109.950 108.800 -0.275 0.000 2.305 68 G HA2 -0.263 3.684 3.960 -0.022 0.000 0.287 68 G HA3 -0.263 3.684 3.960 -0.022 0.000 0.287 68 G C -0.412 174.346 174.900 -0.237 0.000 1.036 68 G CA -0.010 44.956 45.100 -0.223 0.000 0.887 68 G HN 0.498 nan 8.290 nan 0.000 0.505 69 H N 0.331 119.404 119.070 0.005 0.000 2.882 69 H HA 0.283 4.828 4.556 -0.018 0.000 0.258 69 H C 1.998 177.329 175.328 0.005 0.000 1.579 69 H CA -0.148 55.903 56.048 0.005 0.000 1.340 69 H CB -0.051 29.716 29.762 0.008 0.000 1.645 69 H HN 0.354 nan 8.280 nan 0.000 0.541 70 L N 0.656 121.929 121.223 0.084 0.000 2.079 70 L HA -0.200 4.127 4.340 -0.022 0.000 0.210 70 L C 2.654 179.557 176.870 0.055 0.000 1.081 70 L CA 1.767 56.639 54.840 0.053 0.000 0.752 70 L CB -0.715 41.362 42.059 0.031 0.000 0.896 70 L HN 0.516 nan 8.230 nan 0.000 0.433 71 E N 0.354 120.592 120.200 0.063 0.000 2.106 71 E HA -0.125 4.212 4.350 -0.022 0.000 0.192 71 E C 2.263 178.886 176.600 0.037 0.000 0.984 71 E CA 1.733 58.158 56.400 0.042 0.000 0.806 71 E CB -0.968 28.753 29.700 0.035 0.000 0.750 71 E HN 0.292 nan 8.360 nan 0.000 0.458 72 V N 0.498 120.442 119.914 0.051 0.000 2.453 72 V HA -0.190 3.917 4.120 -0.022 0.000 0.247 72 V C 2.641 178.757 176.094 0.038 0.000 1.048 72 V CA 1.439 63.759 62.300 0.034 0.000 1.049 72 V CB 0.084 31.923 31.823 0.026 0.000 0.672 72 V HN 0.488 nan 8.190 nan 0.000 0.457 73 V N 0.031 119.976 119.914 0.051 0.000 2.287 73 V HA -0.324 3.783 4.120 -0.022 0.000 0.248 73 V C 2.449 178.556 176.094 0.023 0.000 1.053 73 V CA 2.247 64.568 62.300 0.035 0.000 1.027 73 V CB -0.653 31.192 31.823 0.036 0.000 0.646 73 V HN 0.555 nan 8.190 nan 0.000 0.447 74 K N -0.384 120.031 120.400 0.024 0.000 2.057 74 K HA -0.127 4.180 4.320 -0.022 0.000 0.207 74 K C 2.107 178.715 176.600 0.013 0.000 1.049 74 K CA 1.376 57.674 56.287 0.018 0.000 0.931 74 K CB -0.336 32.175 32.500 0.018 0.000 0.714 74 K HN 0.337 nan 8.250 nan 0.000 0.440 75 L N 0.886 122.117 121.223 0.013 0.000 2.046 75 L HA -0.215 4.112 4.340 -0.022 0.000 0.208 75 L C 2.333 179.208 176.870 0.008 0.000 1.077 75 L CA 1.165 56.010 54.840 0.009 0.000 0.747 75 L CB -0.422 41.641 42.059 0.006 0.000 0.896 75 L HN 0.182 nan 8.230 nan 0.000 0.432 76 L N -0.784 120.445 121.223 0.010 0.000 2.046 76 L HA -0.239 4.088 4.340 -0.022 0.000 0.208 76 L C 2.501 179.375 176.870 0.005 0.000 1.077 76 L CA 1.149 55.994 54.840 0.009 0.000 0.747 76 L CB -0.458 41.607 42.059 0.011 0.000 0.896 76 L HN 0.248 nan 8.230 nan 0.000 0.432 77 L N -0.427 120.799 121.223 0.005 0.000 2.012 77 L HA -0.230 4.097 4.340 -0.022 0.000 0.210 77 L C 2.539 179.411 176.870 0.002 0.000 1.073 77 L CA 1.457 56.298 54.840 0.002 0.000 0.748 77 L CB -0.575 41.486 42.059 0.003 0.000 0.891 77 L HN 0.309 nan 8.230 nan 0.000 0.431 78 E N 0.127 120.330 120.200 0.004 0.000 2.204 78 E HA -0.187 4.150 4.350 -0.022 0.000 0.195 78 E C 1.918 178.520 176.600 0.003 0.000 0.990 78 E CA 1.005 57.407 56.400 0.003 0.000 0.821 78 E CB -0.142 29.561 29.700 0.004 0.000 0.750 78 E HN 0.492 nan 8.360 nan 0.000 0.477 79 A N 0.254 123.076 122.820 0.003 0.000 2.259 79 A HA 0.283 4.590 4.320 -0.022 0.000 0.208 79 A C 1.599 179.185 177.584 0.003 0.000 1.201 79 A CA 0.716 52.756 52.037 0.003 0.000 0.824 79 A CB -0.234 18.769 19.000 0.005 0.000 0.838 79 A HN 0.320 nan 8.150 nan 0.000 0.485 80 G N -1.978 106.824 108.800 0.002 0.000 2.141 80 G HA2 0.119 4.066 3.960 -0.022 0.000 0.231 80 G HA3 0.119 4.066 3.960 -0.022 0.000 0.231 80 G C 0.426 175.327 174.900 0.003 0.000 0.984 80 G CA 0.123 45.224 45.100 0.002 0.000 0.660 80 G HN 1.604 nan 8.290 nan 0.000 0.525 81 A N 0.276 123.097 122.820 0.002 0.000 2.540 81 A HA 0.429 4.736 4.320 -0.022 0.000 0.239 81 A C 0.613 178.196 177.584 -0.002 0.000 1.061 81 A CA 0.830 52.868 52.037 0.002 0.000 0.758 81 A CB 0.273 19.272 19.000 -0.001 0.000 0.991 81 A HN 0.651 nan 8.150 nan 0.000 0.502 82 D N 2.746 123.148 120.400 0.003 0.000 2.348 82 D HA 0.047 4.674 4.640 -0.022 0.000 0.259 82 D C 0.995 177.288 176.300 -0.013 0.000 1.296 82 D CA 0.192 54.193 54.000 0.002 0.000 0.931 82 D CB 0.781 41.590 40.800 0.015 0.000 1.067 82 D HN 0.199 nan 8.370 nan 0.000 0.503 83 V N 4.711 124.614 119.914 -0.018 0.000 2.720 83 V HA -0.163 3.944 4.120 -0.022 0.000 0.256 83 V C 1.204 177.282 176.094 -0.026 0.000 1.082 83 V CA 1.458 63.741 62.300 -0.030 0.000 1.101 83 V CB -0.327 31.483 31.823 -0.022 0.000 0.693 83 V HN 0.549 nan 8.190 nan 0.000 0.479 84 N N 0.572 119.268 118.700 -0.008 0.000 2.280 84 N HA 0.219 4.946 4.740 -0.022 0.000 0.192 84 N C 0.643 176.183 175.510 0.050 0.000 1.109 84 N CA 0.652 53.711 53.050 0.014 0.000 0.855 84 N CB 0.288 38.778 38.487 0.006 0.000 0.974 84 N HN 0.492 nan 8.380 nan 0.000 0.482 85 A N 1.136 123.991 122.820 0.057 0.000 2.565 85 A HA -0.002 4.305 4.320 -0.022 0.000 0.237 85 A C 0.376 178.117 177.584 0.261 0.000 1.053 85 A CA 0.460 52.582 52.037 0.142 0.000 0.755 85 A CB 0.240 19.349 19.000 0.183 0.000 0.980 85 A HN 0.236 nan 8.150 nan 0.000 0.506 86 Q N 0.830 120.756 119.800 0.210 0.000 2.312 86 Q HA 0.366 4.693 4.340 -0.022 0.000 0.263 86 Q C -0.592 175.421 176.000 0.022 0.000 0.995 86 Q CA -0.884 55.031 55.803 0.187 0.000 0.853 86 Q CB 1.761 30.557 28.738 0.097 0.000 1.300 86 Q HN 0.914 nan 8.270 nan 0.000 0.448 87 D N 1.161 121.495 120.400 -0.111 0.000 2.453 87 D HA -0.026 4.601 4.640 -0.022 0.000 0.282 87 D C 0.823 176.993 176.300 -0.217 0.000 1.222 87 D CA -0.303 53.514 54.000 -0.306 0.000 1.079 87 D CB 0.405 40.959 40.800 -0.411 0.000 1.128 87 D HN 0.543 nan 8.370 nan 0.000 0.568 88 K N -0.784 119.387 120.400 -0.382 0.000 2.283 88 K HA -0.078 4.229 4.320 -0.022 0.000 0.202 88 K C 1.167 177.454 176.600 -0.520 0.000 1.048 88 K CA 1.013 56.997 56.287 -0.504 0.000 0.948 88 K CB -0.544 31.529 32.500 -0.712 0.000 0.742 88 K HN 0.355 nan 8.250 nan 0.000 0.458 89 F N 0.951 120.881 119.950 -0.033 0.000 2.693 89 F HA 0.329 4.847 4.527 -0.013 0.000 0.303 89 F C 1.232 177.034 175.800 0.003 0.000 1.097 89 F CA 0.102 58.095 58.000 -0.012 0.000 1.330 89 F CB 0.672 39.666 39.000 -0.009 0.000 1.067 89 F HN 0.259 nan 8.300 nan 0.000 0.565 90 G N 1.163 110.019 108.800 0.093 0.000 2.160 90 G HA2 -0.311 3.636 3.960 -0.022 0.000 0.251 90 G HA3 -0.311 3.636 3.960 -0.022 0.000 0.251 90 G C 0.149 175.131 174.900 0.136 0.000 1.008 90 G CA -0.218 44.936 45.100 0.090 0.000 0.724 90 G HN 0.370 nan 8.290 nan 0.000 0.514 91 K N 0.968 121.476 120.400 0.181 0.000 2.156 91 K HA 0.559 4.866 4.320 -0.022 0.000 0.271 91 K C 1.003 177.771 176.600 0.280 0.000 0.995 91 K CA 0.073 56.482 56.287 0.203 0.000 0.890 91 K CB 1.171 33.792 32.500 0.202 0.000 1.073 91 K HN 0.323 nan 8.250 nan 0.000 0.454 92 T N -1.487 113.211 114.554 0.239 0.000 2.862 92 T HA 0.311 4.648 4.350 -0.022 0.000 0.276 92 T C 1.315 176.105 174.700 0.150 0.000 0.974 92 T CA -0.484 61.745 62.100 0.215 0.000 0.966 92 T CB 1.453 70.415 68.868 0.157 0.000 1.072 92 T HN 0.518 nan 8.240 nan 0.000 0.538 93 A N 0.176 122.974 122.820 -0.036 0.000 1.972 93 A HA 0.061 4.368 4.320 -0.022 0.000 0.219 93 A C 1.887 179.514 177.584 0.071 0.000 1.169 93 A CA 1.254 53.271 52.037 -0.033 0.000 0.635 93 A CB -1.222 17.703 19.000 -0.126 0.000 0.810 93 A HN 0.861 nan 8.150 nan 0.000 0.446 94 F N 1.364 121.301 119.950 -0.022 0.000 2.102 94 F HA -0.178 4.343 4.527 -0.010 0.000 0.298 94 F C 1.790 177.596 175.800 0.010 0.000 1.105 94 F CA 2.076 60.072 58.000 -0.006 0.000 1.239 94 F CB -0.199 38.798 39.000 -0.005 0.000 0.991 94 F HN 0.232 nan 8.300 nan 0.000 0.474 95 D N 0.852 121.339 120.400 0.144 0.000 2.133 95 D HA -0.222 4.405 4.640 -0.022 0.000 0.195 95 D C 2.439 178.702 176.300 -0.061 0.000 0.997 95 D CA 1.987 56.008 54.000 0.036 0.000 0.840 95 D CB -0.509 40.372 40.800 0.135 0.000 0.947 95 D HN 0.387 nan 8.370 nan 0.000 0.452 96 I N 1.145 121.712 120.570 -0.006 0.000 2.179 96 I HA -0.277 3.880 4.170 -0.022 0.000 0.242 96 I C 2.611 178.672 176.117 -0.093 0.000 1.088 96 I CA 1.339 62.627 61.300 -0.019 0.000 1.357 96 I CB -0.385 37.642 38.000 0.046 0.000 1.051 96 I HN 0.010 nan 8.210 nan 0.000 0.409 97 S N 1.204 116.822 115.700 -0.137 0.000 2.400 97 S HA -0.155 4.302 4.470 -0.022 0.000 0.232 97 S C 2.024 176.477 174.600 -0.245 0.000 1.025 97 S CA 0.941 59.035 58.200 -0.177 0.000 0.993 97 S CB -0.451 62.639 63.200 -0.183 0.000 0.808 97 S HN 0.280 nan 8.310 nan 0.000 0.478 98 I N 2.734 123.088 120.570 -0.360 0.000 2.233 98 I HA -0.073 4.084 4.170 -0.022 0.000 0.243 98 I C 2.120 178.131 176.117 -0.176 0.000 1.093 98 I CA 1.214 62.317 61.300 -0.328 0.000 1.380 98 I CB -1.515 36.243 38.000 -0.402 0.000 1.067 98 I HN 0.274 nan 8.210 nan 0.000 0.413 99 D N 0.883 121.199 120.400 -0.139 0.000 2.149 99 D HA -0.191 4.436 4.640 -0.022 0.000 0.198 99 D C 1.758 178.005 176.300 -0.088 0.000 0.990 99 D CA 1.269 55.212 54.000 -0.095 0.000 0.839 99 D CB -0.456 40.296 40.800 -0.080 0.000 0.948 99 D HN 0.485 nan 8.370 nan 0.000 0.460 100 N N -0.417 118.227 118.700 -0.094 0.000 2.467 100 N HA 0.067 4.794 4.740 -0.022 0.000 0.184 100 N C 0.932 176.394 175.510 -0.079 0.000 1.106 100 N CA 0.350 53.352 53.050 -0.080 0.000 0.892 100 N CB 0.519 38.960 38.487 -0.077 0.000 0.969 100 N HN 0.120 nan 8.380 nan 0.000 0.454 101 G N 1.876 110.621 108.800 -0.093 0.000 2.221 101 G HA2 -0.276 3.671 3.960 -0.022 0.000 0.265 101 G HA3 -0.276 3.671 3.960 -0.022 0.000 0.265 101 G C -0.243 174.611 174.900 -0.077 0.000 1.041 101 G CA -0.182 44.869 45.100 -0.082 0.000 0.807 101 G HN 0.362 nan 8.290 nan 0.000 0.502 102 N N 0.645 119.290 118.700 -0.091 0.000 2.645 102 N HA 0.205 4.932 4.740 -0.022 0.000 0.233 102 N C 1.241 176.707 175.510 -0.073 0.000 1.058 102 N CA 0.289 53.295 53.050 -0.075 0.000 0.942 102 N CB 0.548 38.990 38.487 -0.074 0.000 1.210 102 N HN 0.631 nan 8.380 nan 0.000 0.512 103 E N 2.478 122.646 120.200 -0.055 0.000 2.085 103 E HA -0.219 4.118 4.350 -0.022 0.000 0.194 103 E C 0.256 176.845 176.600 -0.019 0.000 0.994 103 E CA 1.357 57.734 56.400 -0.038 0.000 0.801 103 E CB 0.250 29.936 29.700 -0.023 0.000 0.743 103 E HN 0.532 nan 8.360 nan 0.000 0.453 104 D N 0.732 121.122 120.400 -0.017 0.000 2.117 104 D HA -0.176 4.451 4.640 -0.022 0.000 0.197 104 D C 2.158 178.460 176.300 0.002 0.000 0.987 104 D CA 0.818 54.816 54.000 -0.004 0.000 0.829 104 D CB -0.164 40.632 40.800 -0.006 0.000 0.961 104 D HN 0.286 nan 8.370 nan 0.000 0.460 105 L N 0.833 122.048 121.223 -0.013 0.000 2.005 105 L HA -0.156 4.170 4.340 -0.022 0.000 0.207 105 L C 2.574 179.454 176.870 0.016 0.000 1.072 105 L CA 1.143 55.980 54.840 -0.005 0.000 0.744 105 L CB -0.343 41.697 42.059 -0.032 0.000 0.895 105 L HN -0.050 nan 8.230 nan 0.000 0.433 106 A N -0.270 122.531 122.820 -0.030 0.000 1.927 106 A HA -0.320 3.987 4.320 -0.022 0.000 0.220 106 A C 2.216 179.906 177.584 0.176 0.000 1.185 106 A CA 2.236 54.265 52.037 -0.012 0.000 0.639 106 A CB -0.895 18.002 19.000 -0.172 0.000 0.820 106 A HN 0.482 nan 8.150 nan 0.000 0.451 107 E N -0.180 120.078 120.200 0.097 0.000 2.085 107 E HA -0.173 4.164 4.350 -0.022 0.000 0.194 107 E C 1.837 178.490 176.600 0.088 0.000 0.994 107 E CA 1.425 57.881 56.400 0.094 0.000 0.801 107 E CB -0.540 29.190 29.700 0.051 0.000 0.743 107 E HN 0.703 nan 8.360 nan 0.000 0.453 108 I N -0.293 120.321 120.570 0.073 0.000 2.439 108 I HA -0.080 4.077 4.170 -0.022 0.000 0.251 108 I C 2.372 178.532 176.117 0.072 0.000 1.139 108 I CA 1.017 62.351 61.300 0.057 0.000 1.438 108 I CB -0.032 37.993 38.000 0.043 0.000 1.085 108 I HN 0.241 nan 8.210 nan 0.000 0.427 109 L N 0.168 121.470 121.223 0.131 0.000 2.554 109 L HA 0.044 4.371 4.340 -0.022 0.000 0.225 109 L C 1.425 178.374 176.870 0.132 0.000 1.104 109 L CA -0.180 54.755 54.840 0.159 0.000 0.866 109 L CB -0.269 41.939 42.059 0.248 0.000 1.047 109 L HN 0.331 nan 8.230 nan 0.000 0.468 110 Q N 0.000 119.885 119.800 0.142 0.000 2.315 110 Q HA 0.000 4.327 4.340 -0.022 0.000 0.214 110 Q CA 0.000 55.733 55.803 -0.116 0.000 1.022 110 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 110 Q HN 0.000 nan 8.270 nan 0.000 0.481