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 3bb9_1_D DATA FIRST_RESID 23 DATA SEQUENCE AFIGVDSAAG NVVKQFHAAL QXGNEAIVRQ SLAANVQIYE GGKVERSLTE DATA SEQUENCE YANHHXLADX AYLKGLTITP KEHQITITGD IAISTSISHA QGEYKGKSID DATA SEQUENCE SXTXETLVLI KQADGRWKIT HVHWS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.351 177.584 -0.388 0.000 1.274 23 A CA 0.000 51.870 52.037 -0.278 0.000 0.836 23 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 24 F N 1.235 121.176 119.950 -0.014 0.000 2.422 24 F HA 0.590 5.117 4.527 -0.000 0.000 0.333 24 F C 0.868 176.645 175.800 -0.039 0.000 1.095 24 F CA -0.755 57.231 58.000 -0.024 0.000 1.038 24 F CB 1.291 40.277 39.000 -0.023 0.000 1.156 24 F HN 0.463 nan 8.300 nan 0.000 0.483 25 I N 2.779 123.447 120.570 0.162 0.000 2.826 25 I HA 0.087 4.257 4.170 0.000 0.000 0.295 25 I C 1.310 177.433 176.117 0.010 0.000 1.213 25 I CA 1.406 62.740 61.300 0.056 0.000 1.436 25 I CB -0.419 37.603 38.000 0.036 0.000 1.348 25 I HN 0.922 nan 8.210 nan 0.000 0.570 26 G N 4.265 113.043 108.800 -0.037 0.000 4.148 26 G HA2 -0.376 3.584 3.960 0.000 0.000 0.221 26 G HA3 -0.376 3.584 3.960 0.000 0.000 0.221 26 G C 0.990 175.817 174.900 -0.122 0.000 1.373 26 G CA 0.736 45.776 45.100 -0.100 0.000 0.940 26 G HN 0.872 nan 8.290 nan 0.000 0.610 27 V N -1.589 118.256 119.914 -0.116 0.000 2.594 27 V HA 0.164 4.284 4.120 0.000 0.000 0.253 27 V C 0.693 176.797 176.094 0.018 0.000 1.069 27 V CA 2.462 64.699 62.300 -0.105 0.000 1.082 27 V CB -0.257 31.507 31.823 -0.097 0.000 0.680 27 V HN 0.412 nan 8.190 nan 0.000 0.469 28 D N 1.727 122.147 120.400 0.033 0.000 2.551 28 D HA 0.451 5.091 4.640 0.000 0.000 0.294 28 D C 0.181 176.474 176.300 -0.011 0.000 1.201 28 D CA 0.438 54.457 54.000 0.031 0.000 0.941 28 D CB 1.105 41.937 40.800 0.054 0.000 0.995 28 D HN 0.730 nan 8.370 nan 0.000 0.502 29 S N -1.406 114.264 115.700 -0.050 0.000 2.745 29 S HA 0.728 5.198 4.470 0.000 0.000 0.306 29 S C 1.354 175.903 174.600 -0.085 0.000 1.137 29 S CA -0.547 57.608 58.200 -0.075 0.000 0.900 29 S CB 1.927 65.042 63.200 -0.141 0.000 1.176 29 S HN 0.057 nan 8.310 nan 0.000 0.520 30 A N 0.840 123.624 122.820 -0.059 0.000 1.908 30 A HA 0.134 4.454 4.320 0.000 0.000 0.218 30 A C 2.327 179.791 177.584 -0.200 0.000 1.181 30 A CA 2.161 54.195 52.037 -0.005 0.000 0.627 30 A CB -1.742 17.380 19.000 0.203 0.000 0.818 30 A HN 1.407 nan 8.150 nan 0.000 0.445 31 A N -0.576 121.840 122.820 -0.674 0.000 1.902 31 A HA 0.120 4.440 4.320 0.000 0.000 0.217 31 A C 2.442 179.825 177.584 -0.336 0.000 1.181 31 A CA 1.950 53.484 52.037 -0.838 0.000 0.623 31 A CB -1.436 16.722 19.000 -1.403 0.000 0.818 31 A HN 0.785 nan 8.150 nan 0.000 0.443 32 G N -0.015 108.640 108.800 -0.242 0.000 2.442 32 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 32 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 32 G C 1.369 176.256 174.900 -0.021 0.000 1.141 32 G CA 1.147 46.199 45.100 -0.080 0.000 0.763 32 G HN 0.534 nan 8.290 nan 0.000 0.554 33 N N 0.359 119.039 118.700 -0.032 0.000 2.188 33 N HA -0.086 4.654 4.740 0.000 0.000 0.184 33 N C 2.321 177.843 175.510 0.020 0.000 1.018 33 N CA 1.002 54.059 53.050 0.012 0.000 0.858 33 N CB -0.449 38.052 38.487 0.022 0.000 0.989 33 N HN 0.216 nan 8.380 nan 0.000 0.426 34 V N 0.687 120.605 119.914 0.007 0.000 2.343 34 V HA -0.167 3.953 4.120 0.000 0.000 0.247 34 V C 2.399 178.500 176.094 0.011 0.000 1.051 34 V CA 1.125 63.442 62.300 0.027 0.000 1.036 34 V CB -0.573 31.274 31.823 0.040 0.000 0.654 34 V HN 0.059 nan 8.190 nan 0.000 0.451 35 V N -0.118 119.771 119.914 -0.041 0.000 2.287 35 V HA -0.310 3.810 4.120 0.000 0.000 0.248 35 V C 2.443 178.403 176.094 -0.223 0.000 1.053 35 V CA 2.193 64.413 62.300 -0.134 0.000 1.027 35 V CB -0.808 30.961 31.823 -0.091 0.000 0.646 35 V HN 0.523 nan 8.190 nan 0.000 0.447 36 K N -0.275 120.093 120.400 -0.055 0.000 2.032 36 K HA -0.252 4.068 4.320 0.000 0.000 0.209 36 K C 2.331 178.959 176.600 0.047 0.000 1.048 36 K CA 1.865 58.165 56.287 0.021 0.000 0.927 36 K CB -0.267 32.274 32.500 0.068 0.000 0.712 36 K HN 0.533 nan 8.250 nan 0.000 0.441 37 Q N -0.241 119.596 119.800 0.061 0.000 2.084 37 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 37 Q C 1.970 178.054 176.000 0.140 0.000 0.978 37 Q CA 1.507 57.365 55.803 0.092 0.000 0.844 37 Q CB -0.196 28.598 28.738 0.093 0.000 0.898 37 Q HN 0.250 nan 8.270 nan 0.000 0.426 38 F N 0.714 120.647 119.950 -0.028 0.000 2.102 38 F HA -0.218 4.309 4.527 0.000 0.000 0.298 38 F C 1.828 177.692 175.800 0.106 0.000 1.105 38 F CA 1.933 59.940 58.000 0.012 0.000 1.239 38 F CB -0.473 38.495 39.000 -0.053 0.000 0.991 38 F HN 0.137 nan 8.300 nan 0.000 0.474 39 H N -0.746 118.283 119.070 -0.068 0.000 2.321 39 H HA -0.068 4.488 4.556 0.000 0.000 0.300 39 H C 2.369 177.617 175.328 -0.133 0.000 1.087 39 H CA 0.840 56.778 56.048 -0.183 0.000 1.319 39 H CB -0.324 29.396 29.762 -0.070 0.000 1.379 39 H HN 0.364 nan 8.280 nan 0.000 0.501 40 A N 1.134 124.005 122.820 0.085 0.000 1.902 40 A HA -0.135 4.185 4.320 0.000 0.000 0.217 40 A C 2.531 180.123 177.584 0.013 0.000 1.181 40 A CA 1.400 53.460 52.037 0.039 0.000 0.623 40 A CB -0.881 18.149 19.000 0.050 0.000 0.818 40 A HN 0.478 nan 8.150 nan 0.000 0.443 41 A N -0.390 122.445 122.820 0.025 0.000 1.898 41 A HA -0.006 4.314 4.320 0.000 0.000 0.216 41 A C 2.175 179.758 177.584 -0.001 0.000 1.181 41 A CA 1.425 53.483 52.037 0.034 0.000 0.620 41 A CB -0.551 18.503 19.000 0.090 0.000 0.819 41 A HN 0.464 nan 8.150 nan 0.000 0.442 42 L N -0.532 120.650 121.223 -0.069 0.000 2.017 42 L HA -0.167 4.173 4.340 0.000 0.000 0.208 42 L C 1.743 178.569 176.870 -0.074 0.000 1.073 42 L CA 0.804 55.588 54.840 -0.093 0.000 0.745 42 L CB -0.496 41.431 42.059 -0.219 0.000 0.894 42 L HN 0.508 nan 8.230 nan 0.000 0.432 46 N N 1.752 120.471 118.700 0.031 0.000 2.678 46 N HA 0.155 4.895 4.740 0.000 0.000 0.231 46 N C 1.332 176.880 175.510 0.062 0.000 1.038 46 N CA -0.161 52.915 53.050 0.042 0.000 0.932 46 N CB 1.293 39.806 38.487 0.044 0.000 1.176 46 N HN 0.636 nan 8.380 nan 0.000 0.511 47 E N 2.840 123.074 120.200 0.057 0.000 2.208 47 E HA -0.065 4.285 4.350 0.000 0.000 0.193 47 E C 1.321 177.970 176.600 0.081 0.000 0.988 47 E CA 0.804 57.246 56.400 0.072 0.000 0.828 47 E CB 0.065 29.794 29.700 0.049 0.000 0.763 47 E HN 0.447 nan 8.360 nan 0.000 0.478 48 A N 1.766 124.625 122.820 0.065 0.000 1.883 48 A HA -0.129 4.191 4.320 0.000 0.000 0.217 48 A C 2.245 179.877 177.584 0.079 0.000 1.186 48 A CA 1.530 53.605 52.037 0.063 0.000 0.624 48 A CB -0.628 18.401 19.000 0.048 0.000 0.822 48 A HN 0.352 nan 8.150 nan 0.000 0.444 49 I N -0.574 120.048 120.570 0.088 0.000 2.500 49 I HA -0.141 4.029 4.170 0.000 0.000 0.252 49 I C 2.222 178.434 176.117 0.159 0.000 1.142 49 I CA 0.512 61.875 61.300 0.105 0.000 1.451 49 I CB -0.160 37.898 38.000 0.096 0.000 1.093 49 I HN 0.134 nan 8.210 nan 0.000 0.430 50 V N 1.187 121.215 119.914 0.190 0.000 2.295 50 V HA -0.280 3.840 4.120 0.000 0.000 0.246 50 V C 2.566 178.797 176.094 0.229 0.000 1.049 50 V CA 1.875 64.357 62.300 0.304 0.000 1.024 50 V CB -0.768 31.251 31.823 0.327 0.000 0.648 50 V HN 0.391 nan 8.190 nan 0.000 0.447 51 R N -0.170 120.426 120.500 0.160 0.000 2.096 51 R HA -0.275 4.065 4.340 0.000 0.000 0.240 51 R C 2.402 178.748 176.300 0.078 0.000 1.139 51 R CA 2.065 58.233 56.100 0.113 0.000 0.952 51 R CB -0.458 29.894 30.300 0.086 0.000 0.854 51 R HN 0.567 nan 8.270 nan 0.000 0.436 52 Q N 0.362 120.209 119.800 0.077 0.000 2.226 52 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 52 Q C 1.546 177.572 176.000 0.043 0.000 0.975 52 Q CA 1.570 57.407 55.803 0.057 0.000 0.866 52 Q CB 0.205 28.982 28.738 0.064 0.000 0.915 52 Q HN 0.199 nan 8.270 nan 0.000 0.440 53 S N -0.343 115.387 115.700 0.051 0.000 2.470 53 S HA 0.145 4.615 4.470 0.000 0.000 0.225 53 S C 0.296 174.820 174.600 -0.127 0.000 1.006 53 S CA 0.129 58.323 58.200 -0.010 0.000 0.934 53 S CB 0.254 63.481 63.200 0.044 0.000 0.778 53 S HN 0.246 nan 8.310 nan 0.000 0.517 54 L N 1.526 122.687 121.223 -0.103 0.000 2.317 54 L HA 0.611 4.951 4.340 0.000 0.000 0.281 54 L C 0.232 177.058 176.870 -0.073 0.000 1.024 54 L CA -0.979 53.771 54.840 -0.151 0.000 0.810 54 L CB 1.129 43.112 42.059 -0.126 0.000 1.240 54 L HN 0.035 nan 8.230 nan 0.000 0.427 55 A N 2.032 124.801 122.820 -0.085 0.000 2.483 55 A HA 0.395 4.715 4.320 0.000 0.000 0.238 55 A C 1.305 178.870 177.584 -0.032 0.000 1.070 55 A CA 0.451 52.457 52.037 -0.052 0.000 0.770 55 A CB 0.555 19.521 19.000 -0.057 0.000 1.008 55 A HN 0.989 nan 8.150 nan 0.000 0.497 56 A N 2.104 124.915 122.820 -0.015 0.000 1.986 56 A HA -0.190 4.130 4.320 0.000 0.000 0.220 56 A C 1.395 178.980 177.584 0.001 0.000 1.171 56 A CA 1.995 54.033 52.037 0.002 0.000 0.640 56 A CB -0.606 18.396 19.000 0.003 0.000 0.811 56 A HN 1.107 nan 8.150 nan 0.000 0.451 57 N N -0.471 118.221 118.700 -0.013 0.000 2.321 57 N HA 0.150 4.890 4.740 0.000 0.000 0.242 57 N C -0.163 175.331 175.510 -0.027 0.000 1.141 57 N CA -0.121 52.922 53.050 -0.011 0.000 0.864 57 N CB -0.568 37.912 38.487 -0.011 0.000 1.100 57 N HN 0.129 nan 8.380 nan 0.000 0.510 58 V N 0.709 120.594 119.914 -0.049 0.000 2.814 58 V HA -0.083 4.037 4.120 0.000 0.000 0.307 58 V C 0.229 176.274 176.094 -0.080 0.000 1.089 58 V CA 0.316 62.558 62.300 -0.096 0.000 1.212 58 V CB 0.570 32.293 31.823 -0.167 0.000 0.912 58 V HN 0.588 nan 8.190 nan 0.000 0.497 59 Q N 6.008 125.752 119.800 -0.093 0.000 2.307 59 Q HA 0.497 4.837 4.340 0.000 0.000 0.262 59 Q C -1.217 174.663 176.000 -0.199 0.000 0.961 59 Q CA -0.764 55.005 55.803 -0.057 0.000 0.882 59 Q CB 1.359 30.110 28.738 0.022 0.000 1.264 59 Q HN 0.728 nan 8.270 nan 0.000 0.446 60 I N 4.580 125.071 120.570 -0.131 0.000 2.410 60 I HA 0.270 4.440 4.170 0.000 0.000 0.286 60 I C -1.161 174.999 176.117 0.072 0.000 1.009 60 I CA -0.753 60.405 61.300 -0.237 0.000 1.111 60 I CB 0.774 38.605 38.000 -0.281 0.000 1.262 60 I HN 0.646 nan 8.210 nan 0.000 0.443 61 Y N 4.285 124.411 120.300 -0.290 0.000 2.331 61 Y HA 0.571 5.121 4.550 0.000 0.000 0.338 61 Y C 0.370 176.224 175.900 -0.077 0.000 0.976 61 Y CA -1.167 56.805 58.100 -0.214 0.000 1.137 61 Y CB 1.374 39.576 38.460 -0.430 0.000 1.172 61 Y HN 0.563 nan 8.280 nan 0.000 0.478 62 E N 0.699 120.990 120.200 0.151 0.000 2.381 62 E HA 0.442 4.792 4.350 0.000 0.000 0.286 62 E C 0.048 176.698 176.600 0.082 0.000 0.960 62 E CA -0.015 56.516 56.400 0.218 0.000 0.793 62 E CB 1.321 31.280 29.700 0.432 0.000 1.225 62 E HN 0.719 nan 8.360 nan 0.000 0.420 63 G N 2.398 111.239 108.800 0.067 0.000 2.283 63 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 63 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 63 G C 0.919 175.798 174.900 -0.035 0.000 1.029 63 G CA 0.973 46.076 45.100 0.005 0.000 0.840 63 G HN 1.621 nan 8.290 nan 0.000 0.505 64 G N -1.923 106.841 108.800 -0.059 0.000 2.184 64 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 64 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 64 G C 0.390 175.209 174.900 -0.135 0.000 0.975 64 G CA 1.249 46.287 45.100 -0.104 0.000 0.642 64 G HN 0.980 nan 8.290 nan 0.000 0.536 65 K N -0.306 120.024 120.400 -0.116 0.000 2.267 65 K HA 0.794 5.114 4.320 0.000 0.000 0.246 65 K C -0.628 175.925 176.600 -0.078 0.000 0.954 65 K CA -0.805 55.426 56.287 -0.093 0.000 0.824 65 K CB 2.640 35.101 32.500 -0.066 0.000 1.167 65 K HN 0.514 nan 8.250 nan 0.000 0.431 66 V N 1.324 121.216 119.914 -0.037 0.000 2.656 66 V HA 0.382 4.502 4.120 0.000 0.000 0.307 66 V C -1.220 174.934 176.094 0.100 0.000 1.051 66 V CA -0.569 61.765 62.300 0.057 0.000 0.893 66 V CB 1.930 33.788 31.823 0.059 0.000 0.999 66 V HN 0.718 nan 8.190 nan 0.000 0.426 67 E N 4.312 124.600 120.200 0.147 0.000 2.191 67 E HA 0.573 4.923 4.350 0.000 0.000 0.274 67 E C 0.083 176.746 176.600 0.105 0.000 0.948 67 E CA -0.459 56.026 56.400 0.143 0.000 0.802 67 E CB 1.807 31.640 29.700 0.222 0.000 1.137 67 E HN 0.599 nan 8.360 nan 0.000 0.397 68 R N 0.819 121.372 120.500 0.088 0.000 2.437 68 R HA 0.213 4.553 4.340 0.000 0.000 0.257 68 R C -0.178 176.149 176.300 0.046 0.000 0.927 68 R CA 0.035 56.172 56.100 0.062 0.000 1.078 68 R CB 0.483 30.817 30.300 0.056 0.000 1.161 68 R HN 0.506 nan 8.270 nan 0.000 0.529 69 S N -1.165 114.572 115.700 0.062 0.000 2.565 69 S HA 0.131 4.601 4.470 0.000 0.000 0.269 69 S C 0.190 174.843 174.600 0.089 0.000 1.153 69 S CA -0.905 57.327 58.200 0.055 0.000 0.835 69 S CB 1.285 64.517 63.200 0.054 0.000 1.122 69 S HN -0.007 nan 8.310 nan 0.000 0.462 70 L N 1.767 123.036 121.223 0.076 0.000 2.046 70 L HA 0.067 4.407 4.340 0.000 0.000 0.208 70 L C 2.552 179.510 176.870 0.146 0.000 1.077 70 L CA 2.932 57.846 54.840 0.123 0.000 0.747 70 L CB -1.362 40.746 42.059 0.082 0.000 0.896 70 L HN 1.074 nan 8.230 nan 0.000 0.432 71 T N -1.198 113.416 114.554 0.099 0.000 2.684 71 T HA -0.267 4.083 4.350 0.000 0.000 0.267 71 T C 1.867 176.627 174.700 0.100 0.000 1.036 71 T CA 1.815 63.965 62.100 0.084 0.000 1.148 71 T CB -0.215 68.689 68.868 0.060 0.000 0.863 71 T HN 0.606 nan 8.240 nan 0.000 0.436 72 E N -1.176 119.094 120.200 0.117 0.000 2.017 72 E HA -0.194 4.156 4.350 0.000 0.000 0.193 72 E C 2.065 178.777 176.600 0.187 0.000 0.997 72 E CA 1.461 57.942 56.400 0.135 0.000 0.804 72 E CB -0.455 29.322 29.700 0.128 0.000 0.757 72 E HN 0.687 nan 8.360 nan 0.000 0.448 73 Y N 0.812 121.169 120.300 0.095 0.000 2.114 73 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 73 Y C 2.021 177.997 175.900 0.127 0.000 1.165 73 Y CA 1.944 60.110 58.100 0.111 0.000 1.148 73 Y CB -0.705 37.787 38.460 0.054 0.000 0.972 73 Y HN 0.152 nan 8.280 nan 0.000 0.504 74 A N 0.005 122.820 122.820 -0.009 0.000 2.015 74 A HA -0.168 4.152 4.320 0.000 0.000 0.219 74 A C 1.747 179.303 177.584 -0.046 0.000 1.163 74 A CA 1.683 53.666 52.037 -0.089 0.000 0.646 74 A CB -0.700 18.321 19.000 0.035 0.000 0.806 74 A HN 0.615 nan 8.150 nan 0.000 0.448 75 N N -2.169 116.545 118.700 0.023 0.000 2.461 75 N HA 0.096 4.836 4.740 0.000 0.000 0.188 75 N C 0.895 176.459 175.510 0.089 0.000 1.134 75 N CA 1.166 54.242 53.050 0.043 0.000 0.878 75 N CB -0.003 38.517 38.487 0.054 0.000 0.972 75 N HN 0.863 nan 8.380 nan 0.000 0.456 76 H N -2.278 116.778 119.070 -0.024 0.000 1.764 76 H HA 0.108 4.664 4.556 0.000 0.000 0.140 76 H C 0.205 175.538 175.328 0.010 0.000 1.105 76 H CA -0.286 55.763 56.048 0.003 0.000 1.101 76 H CB 0.230 30.012 29.762 0.035 0.000 0.739 76 H HN 0.109 nan 8.280 nan 0.000 0.284 80 A N 0.375 123.281 122.820 0.143 0.000 1.877 80 A HA -0.095 4.225 4.320 0.000 0.000 0.216 80 A C 0.852 178.504 177.584 0.113 0.000 1.186 80 A CA 1.569 53.702 52.037 0.160 0.000 0.620 80 A CB -0.492 18.615 19.000 0.179 0.000 0.822 80 A HN 0.403 nan 8.150 nan 0.000 0.443 84 Y N 1.746 121.961 120.300 -0.142 0.000 2.165 84 Y HA -0.067 4.483 4.550 0.000 0.000 0.286 84 Y C 1.772 177.522 175.900 -0.249 0.000 1.155 84 Y CA 2.472 60.295 58.100 -0.462 0.000 1.164 84 Y CB -0.198 37.919 38.460 -0.573 0.000 0.978 84 Y HN 0.275 nan 8.280 nan 0.000 0.513 85 L N 0.002 121.104 121.223 -0.200 0.000 2.395 85 L HA -0.097 4.243 4.340 0.000 0.000 0.218 85 L C 2.335 179.092 176.870 -0.188 0.000 1.130 85 L CA 0.900 55.586 54.840 -0.258 0.000 0.826 85 L CB -0.413 41.557 42.059 -0.148 0.000 0.941 85 L HN 0.084 nan 8.230 nan 0.000 0.451 86 K N 1.121 121.455 120.400 -0.110 0.000 2.032 86 K HA -0.139 4.181 4.320 0.000 0.000 0.209 86 K C 1.726 178.279 176.600 -0.078 0.000 1.048 86 K CA 1.641 57.891 56.287 -0.063 0.000 0.927 86 K CB -0.499 31.995 32.500 -0.011 0.000 0.712 86 K HN 0.220 nan 8.250 nan 0.000 0.441 87 G N -0.243 108.503 108.800 -0.090 0.000 3.233 87 G HA2 0.202 4.162 3.960 0.000 0.000 0.227 87 G HA3 0.202 4.162 3.960 0.000 0.000 0.227 87 G C -0.127 174.690 174.900 -0.137 0.000 1.175 87 G CA -0.256 44.792 45.100 -0.087 0.000 0.781 87 G HN 0.124 nan 8.290 nan 0.000 0.542 88 L N 0.612 121.718 121.223 -0.194 0.000 2.322 88 L HA 0.545 4.885 4.340 0.000 0.000 0.269 88 L C 0.221 176.989 176.870 -0.170 0.000 1.012 88 L CA -0.960 53.750 54.840 -0.217 0.000 0.815 88 L CB 2.182 44.042 42.059 -0.331 0.000 1.295 88 L HN 0.029 nan 8.230 nan 0.000 0.438 89 T N -0.671 113.783 114.554 -0.166 0.000 2.771 89 T HA 0.586 4.936 4.350 0.000 0.000 0.281 89 T C -0.402 174.197 174.700 -0.168 0.000 0.982 89 T CA -0.636 61.375 62.100 -0.148 0.000 0.978 89 T CB 1.038 69.827 68.868 -0.132 0.000 0.930 89 T HN 0.235 nan 8.240 nan 0.000 0.447 90 I N 4.035 124.518 120.570 -0.144 0.000 2.347 90 I HA 0.240 4.410 4.170 0.000 0.000 0.283 90 I C 0.268 176.323 176.117 -0.103 0.000 1.058 90 I CA -0.514 60.703 61.300 -0.139 0.000 1.202 90 I CB 0.342 38.243 38.000 -0.164 0.000 1.386 90 I HN 0.739 nan 8.210 nan 0.000 0.475 91 T N 8.008 122.517 114.554 -0.076 0.000 2.738 91 T HA 0.319 4.669 4.350 0.000 0.000 0.298 91 T C -2.382 172.315 174.700 -0.004 0.000 0.962 91 T CA -1.302 60.779 62.100 -0.031 0.000 0.972 91 T CB 0.963 69.826 68.868 -0.008 0.000 0.928 91 T HN 0.242 nan 8.240 nan 0.000 0.474 92 P HA 0.188 nan 4.420 nan 0.000 0.268 92 P C 0.580 177.886 177.300 0.010 0.000 1.204 92 P CA -0.270 62.822 63.100 -0.013 0.000 0.768 92 P CB 0.825 32.523 31.700 -0.004 0.000 0.842 93 K N 1.679 122.086 120.400 0.012 0.000 2.362 93 K HA 0.142 4.462 4.320 0.000 0.000 0.203 93 K C 0.516 177.125 176.600 0.014 0.000 1.198 93 K CA 0.940 57.234 56.287 0.012 0.000 0.908 93 K CB 0.627 33.130 32.500 0.006 0.000 1.236 93 K HN 0.638 nan 8.250 nan 0.000 0.487 94 E N -0.514 119.705 120.200 0.031 0.000 2.413 94 E HA 0.395 4.745 4.350 0.000 0.000 0.277 94 E C -1.242 175.437 176.600 0.132 0.000 0.958 94 E CA -0.808 55.625 56.400 0.054 0.000 0.779 94 E CB 2.445 32.164 29.700 0.031 0.000 1.278 94 E HN 0.112 nan 8.360 nan 0.000 0.456 95 H N 0.472 119.538 119.070 -0.007 0.000 3.099 95 H HA 0.206 4.762 4.556 0.000 0.000 0.342 95 H C -1.530 173.794 175.328 -0.007 0.000 1.054 95 H CA -0.519 55.535 56.048 0.011 0.000 1.328 95 H CB 1.873 31.652 29.762 0.029 0.000 1.876 95 H HN 0.503 nan 8.280 nan 0.000 0.495 96 Q N 4.709 124.511 119.800 0.003 0.000 2.394 96 Q HA 0.501 4.841 4.340 0.000 0.000 0.273 96 Q C -1.001 174.905 176.000 -0.157 0.000 1.089 96 Q CA -1.004 54.726 55.803 -0.121 0.000 0.812 96 Q CB 3.539 32.258 28.738 -0.032 0.000 1.353 96 Q HN 0.520 nan 8.270 nan 0.000 0.438 97 I N 1.035 121.489 120.570 -0.194 0.000 2.582 97 I HA 0.365 4.535 4.170 0.000 0.000 0.292 97 I C -0.855 175.199 176.117 -0.105 0.000 1.066 97 I CA -0.457 60.749 61.300 -0.156 0.000 1.053 97 I CB 2.639 40.497 38.000 -0.236 0.000 1.241 97 I HN 0.491 nan 8.210 nan 0.000 0.421 98 T N 6.962 121.469 114.554 -0.078 0.000 2.792 98 T HA 0.641 4.991 4.350 0.000 0.000 0.280 98 T C -0.466 174.193 174.700 -0.069 0.000 0.990 98 T CA -0.293 61.774 62.100 -0.055 0.000 0.960 98 T CB 1.156 70.008 68.868 -0.026 0.000 0.939 98 T HN 0.250 nan 8.240 nan 0.000 0.439 99 I N 2.499 123.034 120.570 -0.059 0.000 2.447 99 I HA 0.518 4.688 4.170 0.000 0.000 0.287 99 I C -0.159 175.976 176.117 0.031 0.000 1.023 99 I CA -0.559 60.711 61.300 -0.050 0.000 1.083 99 I CB 2.250 40.176 38.000 -0.123 0.000 1.245 99 I HN 0.485 nan 8.210 nan 0.000 0.434 100 T N 4.217 118.824 114.554 0.089 0.000 3.109 100 T HA 0.586 4.936 4.350 0.000 0.000 0.311 100 T C 0.309 175.081 174.700 0.120 0.000 1.011 100 T CA 0.519 62.669 62.100 0.085 0.000 1.026 100 T CB 0.932 69.829 68.868 0.048 0.000 1.047 100 T HN 1.087 nan 8.240 nan 0.000 0.448 101 G N 4.896 113.761 108.800 0.108 0.000 2.651 101 G HA2 -0.269 3.691 3.960 0.000 0.000 0.315 101 G HA3 -0.269 3.691 3.960 0.000 0.000 0.315 101 G C 0.339 175.316 174.900 0.130 0.000 1.258 101 G CA 0.766 45.918 45.100 0.087 0.000 1.002 101 G HN 0.713 nan 8.290 nan 0.000 0.551 102 D N 0.677 121.109 120.400 0.052 0.000 2.328 102 D HA 0.320 4.960 4.640 0.000 0.000 0.221 102 D C 0.683 177.025 176.300 0.071 0.000 1.072 102 D CA 0.366 54.328 54.000 -0.064 0.000 0.850 102 D CB 0.458 41.181 40.800 -0.129 0.000 0.922 102 D HN 0.425 nan 8.370 nan 0.000 0.516 103 I N 0.310 121.039 120.570 0.265 0.000 2.569 103 I HA 0.537 4.707 4.170 0.000 0.000 0.296 103 I C -1.504 174.803 176.117 0.317 0.000 1.028 103 I CA -0.780 60.701 61.300 0.301 0.000 1.082 103 I CB 1.753 39.828 38.000 0.125 0.000 1.264 103 I HN -0.181 nan 8.210 nan 0.000 0.429 104 A N 7.415 130.380 122.820 0.241 0.000 2.414 104 A HA 0.841 5.161 4.320 0.000 0.000 0.306 104 A C -1.449 176.130 177.584 -0.008 0.000 1.054 104 A CA -0.452 51.571 52.037 -0.024 0.000 0.724 104 A CB 1.305 20.082 19.000 -0.372 0.000 1.267 104 A HN 0.551 nan 8.150 nan 0.000 0.418 105 I N 1.142 121.697 120.570 -0.026 0.000 2.418 105 I HA 0.463 4.633 4.170 0.000 0.000 0.287 105 I C 0.274 176.392 176.117 0.002 0.000 1.008 105 I CA -0.178 61.122 61.300 0.000 0.000 1.104 105 I CB 2.203 40.210 38.000 0.013 0.000 1.264 105 I HN 0.471 nan 8.210 nan 0.000 0.438 106 S N 4.153 119.877 115.700 0.040 0.000 2.449 106 S HA 0.756 5.226 4.470 0.000 0.000 0.310 106 S C -0.319 174.371 174.600 0.149 0.000 1.096 106 S CA -0.405 57.872 58.200 0.129 0.000 1.095 106 S CB 0.550 63.862 63.200 0.187 0.000 1.007 106 S HN 0.694 nan 8.310 nan 0.000 0.474 107 T N 1.635 116.303 114.554 0.189 0.000 2.809 107 T HA 0.752 5.102 4.350 0.000 0.000 0.284 107 T C -0.509 174.318 174.700 0.212 0.000 0.992 107 T CA -0.703 61.486 62.100 0.149 0.000 0.957 107 T CB 1.117 70.034 68.868 0.083 0.000 0.942 107 T HN 0.707 nan 8.240 nan 0.000 0.439 108 S N 2.726 118.505 115.700 0.132 0.000 2.564 108 S HA 0.811 5.281 4.470 0.000 0.000 0.274 108 S C -1.075 173.552 174.600 0.044 0.000 1.124 108 S CA -1.027 57.220 58.200 0.079 0.000 0.869 108 S CB 1.250 64.403 63.200 -0.079 0.000 1.105 108 S HN 0.801 nan 8.310 nan 0.000 0.472 109 I N 1.755 122.341 120.570 0.026 0.000 2.466 109 I HA 0.558 4.728 4.170 0.000 0.000 0.289 109 I C -0.427 175.687 176.117 -0.005 0.000 1.026 109 I CA -0.334 60.974 61.300 0.012 0.000 1.078 109 I CB 2.296 40.304 38.000 0.012 0.000 1.249 109 I HN 0.673 nan 8.210 nan 0.000 0.429 110 S N 2.939 118.631 115.700 -0.013 0.000 2.632 110 S HA 0.438 4.908 4.470 0.000 0.000 0.289 110 S C -1.100 173.536 174.600 0.060 0.000 1.115 110 S CA -0.639 57.556 58.200 -0.008 0.000 0.889 110 S CB 1.906 65.057 63.200 -0.081 0.000 1.116 110 S HN 0.617 nan 8.310 nan 0.000 0.486 111 H N 0.688 119.724 119.070 -0.057 0.000 2.595 111 H HA 0.615 5.171 4.556 0.000 0.000 0.313 111 H C -0.614 174.678 175.328 -0.060 0.000 1.023 111 H CA -0.770 55.250 56.048 -0.046 0.000 1.218 111 H CB 0.495 30.236 29.762 -0.035 0.000 1.403 111 H HN 0.704 nan 8.280 nan 0.000 0.477 112 A N 5.300 128.127 122.820 0.011 0.000 2.274 112 A HA 0.330 4.650 4.320 0.000 0.000 0.309 112 A C -0.573 176.893 177.584 -0.197 0.000 1.226 112 A CA -0.535 51.432 52.037 -0.116 0.000 0.853 112 A CB 0.779 19.746 19.000 -0.055 0.000 1.146 112 A HN 0.852 nan 8.150 nan 0.000 0.518 113 Q N 0.962 120.604 119.800 -0.263 0.000 2.331 113 Q HA 0.676 5.016 4.340 0.000 0.000 0.272 113 Q C 0.095 175.992 176.000 -0.173 0.000 1.062 113 Q CA -0.161 55.500 55.803 -0.237 0.000 0.806 113 Q CB 2.632 31.176 28.738 -0.325 0.000 1.312 113 Q HN 1.329 nan 8.270 nan 0.000 0.431 114 G N 1.369 110.096 108.800 -0.122 0.000 2.403 114 G HA2 0.107 4.067 3.960 0.000 0.000 0.223 114 G HA3 0.107 4.067 3.960 0.000 0.000 0.223 114 G C -1.760 173.103 174.900 -0.062 0.000 1.287 114 G CA -0.585 44.455 45.100 -0.100 0.000 0.982 114 G HN 0.620 nan 8.290 nan 0.000 0.471 115 E N -1.517 118.653 120.200 -0.050 0.000 2.429 115 E HA 0.639 4.989 4.350 0.000 0.000 0.276 115 E C -2.080 174.557 176.600 0.061 0.000 0.953 115 E CA -1.035 55.366 56.400 0.003 0.000 0.787 115 E CB 3.073 32.773 29.700 -0.001 0.000 1.307 115 E HN 0.760 nan 8.360 nan 0.000 0.458 116 Y N 0.946 121.214 120.300 -0.052 0.000 2.386 116 Y HA 0.277 4.827 4.550 0.000 0.000 0.334 116 Y C -0.649 175.259 175.900 0.015 0.000 1.002 116 Y CA -1.194 56.893 58.100 -0.023 0.000 1.068 116 Y CB 1.483 39.968 38.460 0.042 0.000 1.203 116 Y HN 0.751 nan 8.280 nan 0.000 0.443 117 K N 4.487 124.570 120.400 -0.530 0.000 3.035 117 K HA -0.235 4.085 4.320 0.000 0.000 0.262 117 K C 0.925 177.420 176.600 -0.175 0.000 1.024 117 K CA 1.064 57.106 56.287 -0.409 0.000 0.748 117 K CB -1.574 30.622 32.500 -0.506 0.000 1.247 117 K HN 1.418 nan 8.250 nan 0.000 0.482 118 G N -2.172 106.564 108.800 -0.107 0.000 2.212 118 G HA2 -0.394 3.566 3.960 0.000 0.000 0.266 118 G HA3 -0.394 3.566 3.960 0.000 0.000 0.266 118 G C 0.169 175.051 174.900 -0.029 0.000 0.978 118 G CA 1.043 46.109 45.100 -0.057 0.000 0.632 118 G HN 0.776 nan 8.290 nan 0.000 0.537 119 K N 0.299 120.690 120.400 -0.015 0.000 2.118 119 K HA 0.874 5.194 4.320 0.000 0.000 0.254 119 K C 0.511 177.134 176.600 0.037 0.000 0.961 119 K CA 0.474 56.771 56.287 0.016 0.000 0.876 119 K CB 1.304 33.822 32.500 0.029 0.000 1.077 119 K HN 1.521 nan 8.250 nan 0.000 0.440 120 S N 1.764 117.483 115.700 0.031 0.000 2.531 120 S HA 0.443 4.913 4.470 0.000 0.000 0.279 120 S C -0.112 174.516 174.600 0.047 0.000 1.305 120 S CA -0.555 57.662 58.200 0.028 0.000 1.058 120 S CB -0.206 63.005 63.200 0.019 0.000 0.899 120 S HN 0.439 nan 8.310 nan 0.000 0.493 121 I N 4.839 125.427 120.570 0.031 0.000 2.362 121 I HA 0.460 4.630 4.170 0.000 0.000 0.289 121 I C -0.201 175.926 176.117 0.016 0.000 0.994 121 I CA -0.286 61.037 61.300 0.038 0.000 1.158 121 I CB 1.434 39.434 38.000 -0.001 0.000 1.315 121 I HN 0.725 nan 8.210 nan 0.000 0.451 122 D N 5.321 125.753 120.400 0.053 0.000 2.337 122 D HA 0.310 4.950 4.640 0.000 0.000 0.238 122 D C -0.937 175.440 176.300 0.127 0.000 1.331 122 D CA 0.098 54.152 54.000 0.090 0.000 0.967 122 D CB 1.288 42.147 40.800 0.098 0.000 1.382 122 D HN 0.596 nan 8.370 nan 0.000 0.549 128 T N 4.758 119.348 114.554 0.061 0.000 2.779 128 T HA 0.547 4.897 4.350 0.000 0.000 0.280 128 T C -0.396 174.298 174.700 -0.009 0.000 0.987 128 T CA -0.435 61.690 62.100 0.042 0.000 0.966 128 T CB 0.452 69.345 68.868 0.041 0.000 0.933 128 T HN 0.289 nan 8.240 nan 0.000 0.442 129 L N 2.960 124.188 121.223 0.010 0.000 2.365 129 L HA 0.711 5.051 4.340 0.000 0.000 0.273 129 L C -0.638 176.229 176.870 -0.006 0.000 1.000 129 L CA -1.282 53.526 54.840 -0.052 0.000 0.819 129 L CB 2.073 44.102 42.059 -0.050 0.000 1.284 129 L HN 0.311 nan 8.230 nan 0.000 0.418 130 V N 4.008 123.918 119.914 -0.007 0.000 2.435 130 V HA 0.509 4.629 4.120 0.000 0.000 0.290 130 V C -0.241 175.859 176.094 0.009 0.000 1.030 130 V CA -0.448 61.865 62.300 0.021 0.000 0.881 130 V CB 1.828 33.674 31.823 0.039 0.000 0.983 130 V HN 0.438 nan 8.190 nan 0.000 0.445 131 L N 5.763 127.026 121.223 0.067 0.000 2.354 131 L HA 0.654 4.994 4.340 0.000 0.000 0.269 131 L C -0.664 176.399 176.870 0.322 0.000 1.005 131 L CA -0.328 54.609 54.840 0.161 0.000 0.819 131 L CB 2.053 44.219 42.059 0.178 0.000 1.311 131 L HN 0.339 nan 8.230 nan 0.000 0.423 132 I N 1.789 122.507 120.570 0.248 0.000 2.498 132 I HA 0.330 4.500 4.170 0.000 0.000 0.290 132 I C -0.110 175.900 176.117 -0.178 0.000 1.032 132 I CA -0.729 60.617 61.300 0.077 0.000 1.073 132 I CB 1.943 39.934 38.000 -0.015 0.000 1.251 132 I HN 0.607 nan 8.210 nan 0.000 0.426 133 K N 5.561 125.534 120.400 -0.711 0.000 2.339 133 K HA 0.180 4.500 4.320 0.000 0.000 0.286 133 K C -0.131 176.165 176.600 -0.507 0.000 1.050 133 K CA -0.455 55.179 56.287 -1.088 0.000 0.956 133 K CB 0.758 32.306 32.500 -1.588 0.000 0.990 133 K HN 0.419 nan 8.250 nan 0.000 0.475 134 Q N 2.047 121.623 119.800 -0.373 0.000 2.317 134 Q HA 0.131 4.471 4.340 0.000 0.000 0.229 134 Q C 1.052 176.936 176.000 -0.194 0.000 0.984 134 Q CA 0.157 55.831 55.803 -0.214 0.000 0.911 134 Q CB 1.173 29.827 28.738 -0.140 0.000 1.217 134 Q HN 0.810 nan 8.270 nan 0.000 0.501 135 A N 1.848 124.589 122.820 -0.132 0.000 1.958 135 A HA -0.237 4.083 4.320 0.000 0.000 0.221 135 A C 1.198 178.727 177.584 -0.092 0.000 1.178 135 A CA 2.230 54.205 52.037 -0.104 0.000 0.642 135 A CB -0.548 18.408 19.000 -0.074 0.000 0.816 135 A HN 0.811 nan 8.150 nan 0.000 0.453 136 D N -1.993 118.357 120.400 -0.083 0.000 2.363 136 D HA 0.246 4.886 4.640 0.000 0.000 0.226 136 D C 1.194 177.451 176.300 -0.071 0.000 1.020 136 D CA 1.034 54.996 54.000 -0.062 0.000 0.892 136 D CB -0.757 40.017 40.800 -0.042 0.000 0.900 136 D HN 0.890 nan 8.370 nan 0.000 0.531 137 G N 0.234 108.962 108.800 -0.121 0.000 2.179 137 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 137 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 137 G C 0.339 175.149 174.900 -0.150 0.000 0.977 137 G CA -0.021 44.991 45.100 -0.146 0.000 0.641 137 G HN 0.465 nan 8.290 nan 0.000 0.533 138 R N -0.652 119.783 120.500 -0.107 0.000 2.491 138 R HA 0.350 4.690 4.340 0.000 0.000 0.283 138 R C -0.299 175.940 176.300 -0.102 0.000 1.072 138 R CA -0.258 55.822 56.100 -0.033 0.000 1.048 138 R CB 0.399 30.695 30.300 -0.007 0.000 0.983 138 R HN 0.271 nan 8.270 nan 0.000 0.450 139 W N 2.798 124.085 121.300 -0.022 0.000 2.316 139 W HA 0.288 4.948 4.660 0.000 0.000 0.311 139 W C 0.321 176.810 176.519 -0.049 0.000 1.217 139 W CA -0.221 57.104 57.345 -0.033 0.000 1.199 139 W CB 0.835 30.277 29.460 -0.028 0.000 1.202 139 W HN 0.153 nan 8.180 nan 0.000 0.528 140 K N 3.848 124.332 120.400 0.140 0.000 2.371 140 K HA 0.477 4.797 4.320 0.000 0.000 0.251 140 K C -0.735 175.866 176.600 0.003 0.000 0.934 140 K CA -1.155 55.154 56.287 0.036 0.000 0.798 140 K CB 2.376 34.867 32.500 -0.016 0.000 1.204 140 K HN 0.330 nan 8.250 nan 0.000 0.427 141 I N 2.358 122.863 120.570 -0.108 0.000 2.517 141 I HA -0.061 4.109 4.170 0.000 0.000 0.285 141 I C 1.551 177.567 176.117 -0.168 0.000 1.106 141 I CA 0.364 61.552 61.300 -0.187 0.000 1.402 141 I CB 0.777 38.525 38.000 -0.421 0.000 1.399 141 I HN 0.792 nan 8.210 nan 0.000 0.535 142 T N 0.845 115.334 114.554 -0.108 0.000 2.990 142 T HA 0.107 4.457 4.350 0.000 0.000 0.250 142 T C 0.212 174.871 174.700 -0.068 0.000 1.041 142 T CA 0.087 62.139 62.100 -0.081 0.000 1.010 142 T CB -0.069 68.775 68.868 -0.040 0.000 1.003 142 T HN 0.625 nan 8.240 nan 0.000 0.499 143 H N -0.174 118.760 119.070 -0.227 0.000 3.029 143 H HA 0.644 5.200 4.556 0.000 0.000 0.358 143 H C -2.100 173.034 175.328 -0.323 0.000 1.129 143 H CA -0.674 55.204 56.048 -0.283 0.000 1.230 143 H CB 2.045 31.649 29.762 -0.263 0.000 1.827 143 H HN 0.046 nan 8.280 nan 0.000 0.530 144 V N 5.256 124.539 119.914 -1.052 0.000 2.531 144 V HA 0.273 4.393 4.120 0.000 0.000 0.301 144 V C -0.780 174.705 176.094 -1.016 0.000 1.034 144 V CA -0.629 61.091 62.300 -0.965 0.000 0.865 144 V CB 1.592 32.778 31.823 -1.062 0.000 0.995 144 V HN 0.926 nan 8.190 nan 0.000 0.424 145 H N 4.423 123.052 119.070 -0.735 0.000 2.800 145 H HA 0.445 5.001 4.556 0.000 0.000 0.322 145 H C -1.572 173.692 175.328 -0.107 0.000 0.979 145 H CA -0.633 55.236 56.048 -0.299 0.000 1.277 145 H CB 0.938 30.675 29.762 -0.042 0.000 1.484 145 H HN 0.574 nan 8.280 nan 0.000 0.512 146 W N 3.778 125.260 121.300 0.303 0.000 2.606 146 W HA 0.401 5.061 4.660 0.000 0.000 0.332 146 W C -0.304 176.341 176.519 0.210 0.000 1.052 146 W CA -0.741 56.717 57.345 0.187 0.000 1.223 146 W CB 1.776 31.310 29.460 0.123 0.000 1.383 146 W HN 0.648 nan 8.180 nan 0.000 0.524 147 S N 0.000 115.903 115.700 0.339 0.000 2.498 147 S HA 0.000 4.470 4.470 0.000 0.000 0.327 147 S CA 0.000 58.317 58.200 0.195 0.000 1.107 147 S CB 0.000 63.290 63.200 0.150 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517