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 3ctf_1_A DATA FIRST_RESID 36 DATA SEQUENCE VSQETVAHVK DLIGQKEVFV AAKTYCPYCK ATLSTLFQEL NVPKSKALVL DATA SEQUENCE ELDEMSNGSE IQDALEEISG QKTVPNVYIN GKHIGGNSDL ETLKKNGKLA DATA SEQUENCE EILKPVFQ 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.099 176.094 0.008 0.000 1.182 36 V CA 0.000 62.307 62.300 0.011 0.000 1.235 36 V CB 0.000 31.832 31.823 0.015 0.000 1.184 37 S N 3.319 119.024 115.700 0.009 0.000 2.593 37 S HA 0.210 4.669 4.470 -0.019 0.000 0.269 37 S C 1.123 175.726 174.600 0.006 0.000 1.334 37 S CA 0.379 58.582 58.200 0.005 0.000 1.015 37 S CB 1.098 64.300 63.200 0.004 0.000 0.912 37 S HN 1.012 nan 8.310 nan 0.000 0.541 38 Q N 0.213 120.014 119.800 0.002 0.000 2.224 38 Q HA -0.153 4.175 4.340 -0.019 0.000 0.203 38 Q C 1.208 177.211 176.000 0.004 0.000 0.970 38 Q CA 1.615 57.418 55.803 0.000 0.000 0.865 38 Q CB -0.418 28.319 28.738 -0.002 0.000 0.922 38 Q HN 0.793 nan 8.270 nan 0.000 0.445 39 E N 0.981 121.185 120.200 0.006 0.000 2.072 39 E HA -0.084 4.255 4.350 -0.019 0.000 0.190 39 E C 1.987 178.608 176.600 0.035 0.000 0.982 39 E CA 1.858 58.265 56.400 0.011 0.000 0.803 39 E CB -0.221 29.478 29.700 -0.002 0.000 0.755 39 E HN 0.397 nan 8.360 nan 0.000 0.453 40 T N 0.297 114.871 114.554 0.034 0.000 2.708 40 T HA -0.125 4.213 4.350 -0.019 0.000 0.266 40 T C 2.019 176.754 174.700 0.058 0.000 1.037 40 T CA 1.232 63.371 62.100 0.065 0.000 1.146 40 T CB -0.356 68.539 68.868 0.046 0.000 0.865 40 T HN -0.038 nan 8.240 nan 0.000 0.435 41 V N 1.915 121.841 119.914 0.020 0.000 2.287 41 V HA -0.230 3.878 4.120 -0.019 0.000 0.248 41 V C 2.923 179.000 176.094 -0.028 0.000 1.053 41 V CA 1.883 64.176 62.300 -0.011 0.000 1.027 41 V CB -1.292 30.523 31.823 -0.015 0.000 0.646 41 V HN 0.551 nan 8.190 nan 0.000 0.447 42 A N -0.480 122.337 122.820 -0.006 0.000 1.902 42 A HA -0.304 4.005 4.320 -0.019 0.000 0.217 42 A C 2.131 179.713 177.584 -0.003 0.000 1.181 42 A CA 2.311 54.340 52.037 -0.013 0.000 0.623 42 A CB -0.874 18.128 19.000 0.002 0.000 0.818 42 A HN 0.768 nan 8.150 nan 0.000 0.443 43 H N -0.147 118.889 119.070 -0.057 0.000 2.353 43 H HA -0.085 4.460 4.556 -0.018 0.000 0.300 43 H C 1.754 177.032 175.328 -0.084 0.000 1.090 43 H CA 2.088 58.102 56.048 -0.057 0.000 1.327 43 H CB -0.312 29.429 29.762 -0.035 0.000 1.383 43 H HN 0.125 nan 8.280 nan 0.000 0.508 44 V N 0.905 120.675 119.914 -0.240 0.000 2.358 44 V HA -0.207 3.902 4.120 -0.019 0.000 0.246 44 V C 2.355 178.213 176.094 -0.392 0.000 1.047 44 V CA 2.077 64.179 62.300 -0.331 0.000 1.035 44 V CB -0.421 31.300 31.823 -0.171 0.000 0.658 44 V HN 0.410 nan 8.190 nan 0.000 0.452 45 K N -0.032 120.191 120.400 -0.296 0.000 2.063 45 K HA -0.221 4.088 4.320 -0.019 0.000 0.208 45 K C 1.904 178.315 176.600 -0.315 0.000 1.048 45 K CA 1.836 57.931 56.287 -0.319 0.000 0.928 45 K CB -0.346 32.035 32.500 -0.198 0.000 0.713 45 K HN 0.475 nan 8.250 nan 0.000 0.442 46 D N 1.073 121.327 120.400 -0.243 0.000 2.097 46 D HA -0.141 4.487 4.640 -0.019 0.000 0.195 46 D C 2.009 178.160 176.300 -0.248 0.000 0.989 46 D CA 0.945 54.831 54.000 -0.191 0.000 0.827 46 D CB -0.298 40.443 40.800 -0.099 0.000 0.966 46 D HN 0.116 nan 8.370 nan 0.000 0.456 47 L N 0.567 121.574 121.223 -0.360 0.000 2.013 47 L HA -0.199 4.130 4.340 -0.019 0.000 0.212 47 L C 2.606 179.216 176.870 -0.432 0.000 1.073 47 L CA 0.905 55.547 54.840 -0.330 0.000 0.753 47 L CB -0.397 41.452 42.059 -0.350 0.000 0.890 47 L HN 0.031 nan 8.230 nan 0.000 0.432 48 I N -0.258 119.835 120.570 -0.795 0.000 2.194 48 I HA -0.243 3.915 4.170 -0.019 0.000 0.246 48 I C 2.130 177.960 176.117 -0.478 0.000 1.093 48 I CA 1.652 62.281 61.300 -1.118 0.000 1.355 48 I CB -0.536 36.714 38.000 -1.249 0.000 1.046 48 I HN 0.300 nan 8.210 nan 0.000 0.413 49 G N -0.959 107.655 108.800 -0.310 0.000 3.189 49 G HA2 0.007 3.956 3.960 -0.019 0.000 0.225 49 G HA3 0.007 3.956 3.960 -0.019 0.000 0.225 49 G C 1.295 176.149 174.900 -0.077 0.000 1.159 49 G CA -0.238 44.773 45.100 -0.147 0.000 0.763 49 G HN 0.328 nan 8.290 nan 0.000 0.549 50 Q N -0.362 119.397 119.800 -0.068 0.000 2.123 50 Q HA 0.047 4.376 4.340 -0.019 0.000 0.199 50 Q C 0.588 176.596 176.000 0.013 0.000 0.966 50 Q CA 0.858 56.649 55.803 -0.020 0.000 0.845 50 Q CB 0.143 28.876 28.738 -0.007 0.000 0.907 50 Q HN 0.158 nan 8.270 nan 0.000 0.439 51 K N -0.204 120.222 120.400 0.044 0.000 2.340 51 K HA 0.200 4.509 4.320 -0.019 0.000 0.244 51 K C 0.253 176.895 176.600 0.070 0.000 0.973 51 K CA -0.268 56.057 56.287 0.062 0.000 0.828 51 K CB 1.449 34.006 32.500 0.095 0.000 1.226 51 K HN -0.079 nan 8.250 nan 0.000 0.437 52 E N 0.022 120.251 120.200 0.049 0.000 2.204 52 E HA -0.041 4.298 4.350 -0.019 0.000 0.194 52 E C -0.079 176.559 176.600 0.063 0.000 0.989 52 E CA 0.693 57.114 56.400 0.036 0.000 0.824 52 E CB 0.394 30.088 29.700 -0.010 0.000 0.756 52 E HN 0.117 nan 8.360 nan 0.000 0.477 53 V N 1.001 120.973 119.914 0.097 0.000 2.531 53 V HA 0.308 4.417 4.120 -0.019 0.000 0.301 53 V C -1.066 175.166 176.094 0.231 0.000 1.034 53 V CA -0.809 61.570 62.300 0.131 0.000 0.865 53 V CB 1.419 33.277 31.823 0.059 0.000 0.995 53 V HN 0.019 nan 8.190 nan 0.000 0.424 54 F N 5.698 125.715 119.950 0.113 0.000 2.493 54 F HA 0.821 5.337 4.527 -0.020 0.000 0.329 54 F C -0.792 175.103 175.800 0.158 0.000 1.126 54 F CA -0.548 57.527 58.000 0.125 0.000 0.937 54 F CB 1.775 40.836 39.000 0.100 0.000 1.146 54 F HN 0.262 nan 8.300 nan 0.000 0.442 55 V N 5.538 125.075 119.914 -0.629 0.000 2.525 55 V HA 0.706 4.814 4.120 -0.019 0.000 0.299 55 V C -0.367 175.302 176.094 -0.708 0.000 1.034 55 V CA -0.861 61.167 62.300 -0.453 0.000 0.863 55 V CB 1.361 33.118 31.823 -0.110 0.000 0.999 55 V HN 1.002 nan 8.190 nan 0.000 0.423 56 A N 3.887 126.446 122.820 -0.434 0.000 2.252 56 A HA 0.932 5.241 4.320 -0.019 0.000 0.309 56 A C 0.200 177.756 177.584 -0.047 0.000 1.285 56 A CA 0.218 52.147 52.037 -0.181 0.000 0.900 56 A CB 0.689 19.749 19.000 0.100 0.000 1.157 56 A HN 1.413 nan 8.150 nan 0.000 0.536 57 A N 3.133 125.926 122.820 -0.044 0.000 2.483 57 A HA 0.915 5.224 4.320 -0.019 0.000 0.286 57 A C -0.382 177.208 177.584 0.010 0.000 1.207 57 A CA -0.724 51.311 52.037 -0.004 0.000 0.764 57 A CB 1.347 20.340 19.000 -0.011 0.000 1.341 57 A HN 0.712 nan 8.150 nan 0.000 0.428 58 K N -0.237 120.176 120.400 0.022 0.000 2.444 58 K HA 0.593 4.901 4.320 -0.019 0.000 0.252 58 K C -0.470 176.143 176.600 0.022 0.000 0.993 58 K CA -0.498 55.808 56.287 0.031 0.000 0.847 58 K CB 2.099 34.628 32.500 0.049 0.000 1.340 58 K HN 0.907 nan 8.250 nan 0.000 0.446 59 T N -1.627 112.944 114.554 0.028 0.000 2.828 59 T HA 0.155 4.494 4.350 -0.019 0.000 0.290 59 T C 0.235 174.978 174.700 0.072 0.000 1.019 59 T CA -0.056 62.026 62.100 -0.030 0.000 1.031 59 T CB -0.054 68.788 68.868 -0.043 0.000 1.001 59 T HN 0.655 nan 8.240 nan 0.000 0.531 60 Y N -1.778 118.525 120.300 0.006 0.000 3.305 60 Y HA -0.183 4.356 4.550 -0.019 0.000 0.212 60 Y C 0.769 176.667 175.900 -0.003 0.000 1.248 60 Y CA 0.282 58.383 58.100 0.002 0.000 1.359 60 Y CB -1.990 36.469 38.460 -0.002 0.000 1.407 60 Y HN 0.969 nan 8.280 nan 0.000 0.572 61 C N 0.977 120.324 119.300 0.078 0.000 2.437 61 C HA 0.449 4.898 4.460 -0.019 0.000 0.307 61 C C -0.557 174.464 174.990 0.052 0.000 1.093 61 C CA -2.075 56.975 59.018 0.053 0.000 1.463 61 C CB 0.304 28.073 27.740 0.049 0.000 1.926 61 C HN 0.239 nan 8.230 nan 0.000 0.420 62 P HA -0.166 nan 4.420 nan 0.000 0.216 62 P C 0.871 178.322 177.300 0.251 0.000 1.157 62 P CA 1.800 64.954 63.100 0.088 0.000 0.880 62 P CB -0.061 31.640 31.700 0.002 0.000 0.791 63 Y N -1.767 118.542 120.300 0.015 0.000 2.519 63 Y HA -0.029 4.515 4.550 -0.010 0.000 0.287 63 Y C 2.474 178.378 175.900 0.005 0.000 1.128 63 Y CA -0.762 57.342 58.100 0.008 0.000 1.282 63 Y CB -1.512 36.952 38.460 0.007 0.000 1.027 63 Y HN 0.043 nan 8.280 nan 0.000 0.551 64 C N -0.251 119.147 119.300 0.162 0.000 2.446 64 C HA -0.147 4.302 4.460 -0.019 0.000 0.277 64 C C 2.786 177.819 174.990 0.072 0.000 1.275 64 C CA 0.851 59.922 59.018 0.089 0.000 1.727 64 C CB -0.765 27.010 27.740 0.057 0.000 2.010 64 C HN 0.441 nan 8.230 nan 0.000 0.486 65 K N 1.140 121.584 120.400 0.073 0.000 2.032 65 K HA -0.156 4.153 4.320 -0.019 0.000 0.209 65 K C 2.173 178.808 176.600 0.058 0.000 1.048 65 K CA 1.640 57.961 56.287 0.056 0.000 0.927 65 K CB -0.304 32.223 32.500 0.046 0.000 0.712 65 K HN 0.434 nan 8.250 nan 0.000 0.441 66 A N 0.318 123.179 122.820 0.069 0.000 1.877 66 A HA -0.167 4.142 4.320 -0.019 0.000 0.216 66 A C 2.228 179.805 177.584 -0.013 0.000 1.186 66 A CA 2.252 54.298 52.037 0.016 0.000 0.620 66 A CB -1.100 17.881 19.000 -0.032 0.000 0.822 66 A HN 0.386 nan 8.150 nan 0.000 0.443 67 T N 0.491 115.042 114.554 -0.005 0.000 2.652 67 T HA -0.120 4.219 4.350 -0.019 0.000 0.267 67 T C 1.813 176.495 174.700 -0.030 0.000 1.039 67 T CA 1.632 63.713 62.100 -0.032 0.000 1.153 67 T CB -0.443 68.416 68.868 -0.015 0.000 0.863 67 T HN 0.381 nan 8.240 nan 0.000 0.428 68 L N 0.634 121.886 121.223 0.048 0.000 2.083 68 L HA -0.101 4.228 4.340 -0.019 0.000 0.209 68 L C 2.848 179.820 176.870 0.169 0.000 1.083 68 L CA 1.122 56.067 54.840 0.175 0.000 0.752 68 L CB -0.625 41.564 42.059 0.216 0.000 0.899 68 L HN 0.275 nan 8.230 nan 0.000 0.433 69 S N -0.796 114.954 115.700 0.084 0.000 2.368 69 S HA -0.177 4.281 4.470 -0.019 0.000 0.224 69 S C 2.015 176.624 174.600 0.015 0.000 1.029 69 S CA 1.922 60.160 58.200 0.063 0.000 0.988 69 S CB -0.175 63.047 63.200 0.036 0.000 0.838 69 S HN 0.410 nan 8.310 nan 0.000 0.462 70 T N 3.009 117.543 114.554 -0.033 0.000 2.652 70 T HA -0.066 4.273 4.350 -0.019 0.000 0.267 70 T C 1.687 176.320 174.700 -0.112 0.000 1.039 70 T CA 1.427 63.487 62.100 -0.067 0.000 1.153 70 T CB -0.434 68.383 68.868 -0.085 0.000 0.863 70 T HN 0.172 nan 8.240 nan 0.000 0.428 71 L N -0.061 121.019 121.223 -0.238 0.000 1.994 71 L HA 0.062 4.391 4.340 -0.019 0.000 0.208 71 L C 2.043 178.653 176.870 -0.432 0.000 1.071 71 L CA 1.820 56.369 54.840 -0.485 0.000 0.745 71 L CB -1.191 40.274 42.059 -0.991 0.000 0.892 71 L HN 0.278 nan 8.230 nan 0.000 0.431 72 F N -1.639 118.321 119.950 0.016 0.000 2.582 72 F HA 0.085 4.604 4.527 -0.013 0.000 0.290 72 F C 2.415 178.232 175.800 0.028 0.000 1.115 72 F CA 0.242 58.254 58.000 0.021 0.000 1.445 72 F CB -0.313 38.688 39.000 0.001 0.000 1.126 72 F HN 0.114 nan 8.300 nan 0.000 0.574 73 Q N -0.208 119.688 119.800 0.159 0.000 2.274 73 Q HA -0.039 4.289 4.340 -0.019 0.000 0.198 73 Q C 1.977 178.012 176.000 0.058 0.000 0.955 73 Q CA 0.698 56.561 55.803 0.100 0.000 0.859 73 Q CB -0.078 28.707 28.738 0.077 0.000 0.956 73 Q HN 0.386 nan 8.270 nan 0.000 0.516 74 E N 1.037 121.256 120.200 0.032 0.000 2.046 74 E HA -0.112 4.227 4.350 -0.019 0.000 0.190 74 E C 1.554 178.162 176.600 0.015 0.000 0.982 74 E CA 0.783 57.190 56.400 0.011 0.000 0.800 74 E CB 0.213 29.908 29.700 -0.009 0.000 0.756 74 E HN 0.230 nan 8.360 nan 0.000 0.449 75 L N 0.540 121.777 121.223 0.023 0.000 2.640 75 L HA 0.139 4.467 4.340 -0.019 0.000 0.230 75 L C -0.056 176.911 176.870 0.162 0.000 1.123 75 L CA -0.150 54.724 54.840 0.057 0.000 0.900 75 L CB 0.113 42.200 42.059 0.047 0.000 1.146 75 L HN 0.103 nan 8.230 nan 0.000 0.484 76 N N -0.389 118.403 118.700 0.153 0.000 2.754 76 N HA -0.143 4.586 4.740 -0.019 0.000 0.248 76 N C -0.138 175.597 175.510 0.375 0.000 1.093 76 N CA 0.311 53.494 53.050 0.223 0.000 0.699 76 N CB -1.800 36.779 38.487 0.154 0.000 1.016 76 N HN 0.038 nan 8.380 nan 0.000 0.552 77 V N 1.554 121.620 119.914 0.253 0.000 2.529 77 V HA 0.095 4.204 4.120 -0.019 0.000 0.292 77 V C -1.570 174.660 176.094 0.227 0.000 1.028 77 V CA -0.629 61.723 62.300 0.087 0.000 1.074 77 V CB 0.559 32.288 31.823 -0.157 0.000 0.958 77 V HN 0.042 nan 8.190 nan 0.000 0.481 78 P HA 0.146 nan 4.420 nan 0.000 0.267 78 P C 0.431 177.813 177.300 0.136 0.000 1.209 78 P CA -0.075 63.091 63.100 0.110 0.000 0.763 78 P CB 0.435 32.158 31.700 0.038 0.000 0.816 79 K N 1.528 121.968 120.400 0.068 0.000 2.211 79 K HA -0.102 4.207 4.320 -0.019 0.000 0.203 79 K C 1.838 178.409 176.600 -0.049 0.000 1.050 79 K CA 1.605 57.837 56.287 -0.092 0.000 0.945 79 K CB -0.224 32.125 32.500 -0.252 0.000 0.732 79 K HN 0.522 nan 8.250 nan 0.000 0.451 80 S N 1.004 116.695 115.700 -0.013 0.000 2.500 80 S HA -0.088 4.371 4.470 -0.019 0.000 0.239 80 S C 1.273 175.878 174.600 0.008 0.000 0.989 80 S CA 0.886 59.082 58.200 -0.007 0.000 0.951 80 S CB -0.046 63.154 63.200 -0.000 0.000 0.759 80 S HN 0.205 nan 8.310 nan 0.000 0.523 81 K N 1.142 121.556 120.400 0.025 0.000 2.498 81 K HA 0.534 4.843 4.320 -0.019 0.000 0.207 81 K C -0.077 176.564 176.600 0.069 0.000 1.033 81 K CA 0.070 56.373 56.287 0.025 0.000 1.138 81 K CB 0.904 33.393 32.500 -0.017 0.000 0.860 81 K HN 0.438 nan 8.250 nan 0.000 0.490 82 A N 1.149 124.022 122.820 0.088 0.000 2.454 82 A HA 0.668 4.976 4.320 -0.019 0.000 0.302 82 A C -1.799 175.831 177.584 0.076 0.000 1.079 82 A CA -0.719 51.404 52.037 0.144 0.000 0.731 82 A CB 1.412 20.606 19.000 0.323 0.000 1.299 82 A HN 0.170 nan 8.150 nan 0.000 0.413 83 L N 2.070 123.356 121.223 0.104 0.000 2.372 83 L HA 0.698 5.027 4.340 -0.019 0.000 0.274 83 L C -1.402 175.430 176.870 -0.064 0.000 0.988 83 L CA -0.312 54.563 54.840 0.058 0.000 0.833 83 L CB 1.724 43.886 42.059 0.170 0.000 1.236 83 L HN 0.416 nan 8.230 nan 0.000 0.410 84 V N 6.465 126.318 119.914 -0.102 0.000 2.384 84 V HA 0.472 4.581 4.120 -0.019 0.000 0.287 84 V C -0.098 175.909 176.094 -0.144 0.000 1.020 84 V CA -0.517 61.686 62.300 -0.162 0.000 0.850 84 V CB 1.585 33.343 31.823 -0.109 0.000 0.987 84 V HN 0.597 nan 8.190 nan 0.000 0.436 85 L N 4.564 125.667 121.223 -0.200 0.000 2.296 85 L HA 0.576 4.905 4.340 -0.019 0.000 0.286 85 L C 0.058 176.890 176.870 -0.064 0.000 1.023 85 L CA -0.551 54.235 54.840 -0.091 0.000 0.812 85 L CB 1.604 43.639 42.059 -0.040 0.000 1.223 85 L HN 0.519 nan 8.230 nan 0.000 0.421 86 E N 4.834 125.016 120.200 -0.030 0.000 2.042 86 E HA 0.178 4.517 4.350 -0.019 0.000 0.260 86 E C 0.877 177.483 176.600 0.011 0.000 0.975 86 E CA -0.214 56.178 56.400 -0.013 0.000 0.799 86 E CB 1.354 31.043 29.700 -0.018 0.000 1.131 86 E HN 0.609 nan 8.360 nan 0.000 0.423 87 L N 1.442 122.678 121.223 0.022 0.000 2.131 87 L HA -0.217 4.112 4.340 -0.019 0.000 0.210 87 L C 1.789 178.683 176.870 0.039 0.000 1.092 87 L CA 1.225 56.089 54.840 0.039 0.000 0.759 87 L CB -0.340 41.749 42.059 0.050 0.000 0.903 87 L HN 0.341 nan 8.230 nan 0.000 0.435 88 D N -0.357 120.066 120.400 0.039 0.000 2.347 88 D HA -0.182 4.447 4.640 -0.019 0.000 0.215 88 D C 1.529 177.853 176.300 0.040 0.000 0.976 88 D CA 0.685 54.711 54.000 0.043 0.000 0.884 88 D CB -0.078 40.755 40.800 0.056 0.000 0.915 88 D HN 0.403 nan 8.370 nan 0.000 0.526 89 E N -0.830 119.389 120.200 0.032 0.000 2.447 89 E HA 0.155 4.494 4.350 -0.019 0.000 0.195 89 E C 0.318 176.934 176.600 0.026 0.000 1.028 89 E CA 0.032 56.448 56.400 0.027 0.000 0.876 89 E CB 0.266 29.975 29.700 0.016 0.000 0.885 89 E HN 0.308 nan 8.360 nan 0.000 0.500 90 M N 0.088 119.706 119.600 0.031 0.000 2.238 90 M HA 0.130 4.599 4.480 -0.019 0.000 0.350 90 M C 1.267 177.587 176.300 0.034 0.000 1.138 90 M CA -0.366 54.955 55.300 0.035 0.000 1.040 90 M CB 1.851 34.478 32.600 0.045 0.000 1.639 90 M HN -0.083 nan 8.290 nan 0.000 0.451 91 S N 1.288 117.006 115.700 0.030 0.000 2.419 91 S HA -0.142 4.317 4.470 -0.019 0.000 0.233 91 S C 1.029 175.647 174.600 0.030 0.000 1.016 91 S CA 1.514 59.730 58.200 0.026 0.000 0.974 91 S CB -0.440 62.772 63.200 0.020 0.000 0.786 91 S HN 0.861 nan 8.310 nan 0.000 0.492 92 N N 1.261 119.984 118.700 0.039 0.000 2.276 92 N HA 0.215 4.944 4.740 -0.019 0.000 0.212 92 N C 1.310 176.853 175.510 0.056 0.000 1.127 92 N CA 0.457 53.535 53.050 0.046 0.000 0.834 92 N CB -0.634 37.887 38.487 0.055 0.000 1.014 92 N HN 0.421 nan 8.380 nan 0.000 0.491 93 G N 0.725 109.555 108.800 0.050 0.000 2.418 93 G HA2 -0.297 3.652 3.960 -0.019 0.000 0.217 93 G HA3 -0.297 3.652 3.960 -0.019 0.000 0.217 93 G C 1.481 176.413 174.900 0.052 0.000 1.158 93 G CA 1.077 46.209 45.100 0.053 0.000 0.771 93 G HN 0.501 nan 8.290 nan 0.000 0.545 94 S N 1.096 116.822 115.700 0.043 0.000 2.383 94 S HA -0.129 4.330 4.470 -0.019 0.000 0.227 94 S C 2.322 176.947 174.600 0.041 0.000 1.026 94 S CA 1.871 60.095 58.200 0.039 0.000 0.981 94 S CB -0.372 62.846 63.200 0.031 0.000 0.818 94 S HN 0.741 nan 8.310 nan 0.000 0.472 95 E N 0.390 120.616 120.200 0.043 0.000 2.216 95 E HA -0.040 4.299 4.350 -0.019 0.000 0.192 95 E C 1.956 178.588 176.600 0.053 0.000 0.988 95 E CA 0.690 57.116 56.400 0.043 0.000 0.834 95 E CB -0.348 29.375 29.700 0.039 0.000 0.772 95 E HN 0.455 nan 8.360 nan 0.000 0.479 96 I N 1.879 122.488 120.570 0.065 0.000 2.127 96 I HA -0.300 3.859 4.170 -0.019 0.000 0.241 96 I C 2.749 178.908 176.117 0.071 0.000 1.075 96 I CA 1.722 63.066 61.300 0.073 0.000 1.334 96 I CB -1.447 36.609 38.000 0.093 0.000 1.040 96 I HN 0.338 nan 8.210 nan 0.000 0.405 97 Q N 0.592 120.435 119.800 0.071 0.000 2.096 97 Q HA -0.236 4.093 4.340 -0.019 0.000 0.204 97 Q C 1.824 177.858 176.000 0.057 0.000 0.982 97 Q CA 1.868 57.714 55.803 0.072 0.000 0.850 97 Q CB 0.090 28.867 28.738 0.064 0.000 0.901 97 Q HN 0.438 nan 8.270 nan 0.000 0.422 98 D N 0.022 120.448 120.400 0.044 0.000 2.097 98 D HA -0.149 4.480 4.640 -0.019 0.000 0.195 98 D C 1.721 178.038 176.300 0.027 0.000 0.989 98 D CA 1.385 55.405 54.000 0.033 0.000 0.827 98 D CB -0.329 40.488 40.800 0.028 0.000 0.966 98 D HN 0.395 nan 8.370 nan 0.000 0.456 99 A N 0.808 123.644 122.820 0.028 0.000 1.883 99 A HA -0.155 4.154 4.320 -0.019 0.000 0.217 99 A C 2.427 180.015 177.584 0.007 0.000 1.186 99 A CA 1.037 53.082 52.037 0.013 0.000 0.624 99 A CB -0.888 18.118 19.000 0.011 0.000 0.822 99 A HN 0.217 nan 8.150 nan 0.000 0.444 100 L N -0.864 120.377 121.223 0.030 0.000 2.042 100 L HA -0.237 4.092 4.340 -0.019 0.000 0.210 100 L C 2.711 179.602 176.870 0.035 0.000 1.076 100 L CA 1.936 56.806 54.840 0.050 0.000 0.749 100 L CB -0.449 41.683 42.059 0.122 0.000 0.893 100 L HN 0.604 nan 8.230 nan 0.000 0.432 101 E N -0.132 120.088 120.200 0.035 0.000 2.072 101 E HA -0.241 4.098 4.350 -0.019 0.000 0.191 101 E C 2.097 178.700 176.600 0.005 0.000 0.985 101 E CA 0.880 57.293 56.400 0.022 0.000 0.801 101 E CB 0.125 29.842 29.700 0.028 0.000 0.750 101 E HN 0.337 nan 8.360 nan 0.000 0.452 102 E N 0.440 120.642 120.200 0.004 0.000 2.070 102 E HA -0.203 4.136 4.350 -0.019 0.000 0.197 102 E C 2.088 178.680 176.600 -0.014 0.000 1.004 102 E CA 0.951 57.349 56.400 -0.003 0.000 0.805 102 E CB -0.129 29.569 29.700 -0.003 0.000 0.744 102 E HN 0.284 nan 8.360 nan 0.000 0.451 103 I N 0.466 121.023 120.570 -0.022 0.000 2.252 103 I HA -0.215 3.944 4.170 -0.019 0.000 0.245 103 I C 2.403 178.494 176.117 -0.045 0.000 1.102 103 I CA 1.682 62.963 61.300 -0.032 0.000 1.385 103 I CB -0.481 37.492 38.000 -0.044 0.000 1.064 103 I HN 0.062 nan 8.210 nan 0.000 0.414 104 S N -1.831 113.823 115.700 -0.077 0.000 2.589 104 S HA 0.420 4.879 4.470 -0.019 0.000 0.235 104 S C 1.674 176.230 174.600 -0.074 0.000 1.051 104 S CA 0.356 58.462 58.200 -0.156 0.000 0.978 104 S CB 0.648 63.550 63.200 -0.497 0.000 0.929 104 S HN 0.515 nan 8.310 nan 0.000 0.523 105 G N 1.319 110.100 108.800 -0.032 0.000 2.199 105 G HA2 -0.323 3.626 3.960 -0.019 0.000 0.254 105 G HA3 -0.323 3.626 3.960 -0.019 0.000 0.254 105 G C -0.071 174.840 174.900 0.020 0.000 0.982 105 G CA 0.318 45.418 45.100 -0.000 0.000 0.632 105 G HN 0.802 nan 8.290 nan 0.000 0.529 106 Q N 0.516 120.329 119.800 0.023 0.000 2.296 106 Q HA 0.556 4.884 4.340 -0.019 0.000 0.262 106 Q C 1.135 177.174 176.000 0.065 0.000 0.981 106 Q CA 0.088 55.932 55.803 0.068 0.000 0.905 106 Q CB 0.408 29.226 28.738 0.133 0.000 1.186 106 Q HN 0.441 nan 8.270 nan 0.000 0.399 107 K N 1.503 121.940 120.400 0.062 0.000 2.367 107 K HA 0.095 4.404 4.320 -0.019 0.000 0.195 107 K C 0.338 176.974 176.600 0.061 0.000 1.060 107 K CA 0.447 56.766 56.287 0.054 0.000 1.022 107 K CB 0.760 33.284 32.500 0.040 0.000 0.894 107 K HN 0.708 nan 8.250 nan 0.000 0.540 108 T N -0.634 113.962 114.554 0.071 0.000 2.934 108 T HA 0.493 4.832 4.350 -0.019 0.000 0.283 108 T C 0.170 174.922 174.700 0.086 0.000 1.005 108 T CA -0.916 61.225 62.100 0.069 0.000 1.041 108 T CB 1.544 70.452 68.868 0.066 0.000 1.042 108 T HN -0.083 nan 8.240 nan 0.000 0.505 109 V N -0.948 119.011 119.914 0.075 0.000 2.667 109 V HA 0.782 4.891 4.120 -0.019 0.000 0.308 109 V C -2.596 173.548 176.094 0.084 0.000 1.048 109 V CA -2.699 59.649 62.300 0.080 0.000 0.928 109 V CB 1.093 32.956 31.823 0.066 0.000 1.004 109 V HN 0.916 nan 8.190 nan 0.000 0.444 110 P HA 0.280 nan 4.420 nan 0.000 0.274 110 P C -1.082 176.270 177.300 0.086 0.000 1.231 110 P CA -0.163 62.979 63.100 0.070 0.000 0.790 110 P CB 0.787 32.519 31.700 0.054 0.000 0.951 111 N N 1.345 120.113 118.700 0.114 0.000 2.483 111 N HA 0.281 5.010 4.740 -0.019 0.000 0.267 111 N C -1.564 174.089 175.510 0.237 0.000 0.998 111 N CA -0.479 52.692 53.050 0.203 0.000 0.918 111 N CB 1.062 39.736 38.487 0.312 0.000 1.215 111 N HN 0.002 nan 8.380 nan 0.000 0.500 112 V N 4.303 124.284 119.914 0.111 0.000 2.459 112 V HA 0.481 4.590 4.120 -0.019 0.000 0.295 112 V C -0.894 175.234 176.094 0.056 0.000 1.029 112 V CA -0.543 61.816 62.300 0.097 0.000 0.874 112 V CB 0.825 32.624 31.823 -0.040 0.000 0.985 112 V HN 0.471 nan 8.190 nan 0.000 0.438 113 Y N 4.210 124.664 120.300 0.257 0.000 2.446 113 Y HA 0.713 5.254 4.550 -0.016 0.000 0.345 113 Y C -0.060 175.918 175.900 0.130 0.000 0.984 113 Y CA -0.737 57.484 58.100 0.203 0.000 1.058 113 Y CB 2.081 40.676 38.460 0.224 0.000 1.220 113 Y HN 0.448 nan 8.280 nan 0.000 0.455 114 I N 2.351 123.034 120.570 0.188 0.000 2.466 114 I HA 0.242 4.401 4.170 -0.019 0.000 0.289 114 I C -0.233 175.944 176.117 0.100 0.000 1.026 114 I CA -0.843 60.523 61.300 0.109 0.000 1.078 114 I CB 1.715 39.731 38.000 0.026 0.000 1.249 114 I HN 0.779 nan 8.210 nan 0.000 0.429 115 N N 4.340 123.088 118.700 0.080 0.000 2.735 115 N HA -0.198 4.531 4.740 -0.019 0.000 0.248 115 N C 0.890 176.443 175.510 0.072 0.000 1.083 115 N CA 1.000 54.084 53.050 0.057 0.000 0.703 115 N CB -0.490 38.020 38.487 0.037 0.000 1.005 115 N HN 1.178 nan 8.380 nan 0.000 0.550 116 G N -1.405 107.454 108.800 0.098 0.000 2.168 116 G HA2 -0.354 3.595 3.960 -0.019 0.000 0.263 116 G HA3 -0.354 3.595 3.960 -0.019 0.000 0.263 116 G C -0.192 174.841 174.900 0.221 0.000 0.977 116 G CA 1.018 46.168 45.100 0.084 0.000 0.659 116 G HN 0.377 nan 8.290 nan 0.000 0.533 117 K N 0.393 120.950 120.400 0.262 0.000 2.221 117 K HA 0.357 4.666 4.320 -0.019 0.000 0.258 117 K C -0.306 176.391 176.600 0.162 0.000 0.944 117 K CA -0.926 55.502 56.287 0.235 0.000 0.823 117 K CB 1.400 33.960 32.500 0.100 0.000 1.113 117 K HN 0.415 nan 8.250 nan 0.000 0.431 118 H N 4.373 123.350 119.070 -0.156 0.000 2.899 118 H HA 0.054 4.601 4.556 -0.015 0.000 0.303 118 H C 0.485 175.603 175.328 -0.351 0.000 1.042 118 H CA -0.142 55.482 56.048 -0.706 0.000 1.479 118 H CB 0.697 30.101 29.762 -0.596 0.000 1.493 118 H HN 0.386 nan 8.280 nan 0.000 0.534 119 I N 3.787 123.952 120.570 -0.675 0.000 2.556 119 I HA 0.093 4.252 4.170 -0.019 0.000 0.251 119 I C 1.715 177.462 176.117 -0.617 0.000 1.105 119 I CA 1.544 62.563 61.300 -0.467 0.000 1.436 119 I CB -0.699 37.146 38.000 -0.259 0.000 1.139 119 I HN 0.910 nan 8.210 nan 0.000 0.438 120 G N -0.295 107.991 108.800 -0.855 0.000 2.250 120 G HA2 0.079 4.028 3.960 -0.019 0.000 0.196 120 G HA3 0.079 4.028 3.960 -0.019 0.000 0.196 120 G C -0.046 174.728 174.900 -0.209 0.000 1.308 120 G CA -0.377 44.385 45.100 -0.563 0.000 1.207 120 G HN 0.579 nan 8.290 nan 0.000 0.505 121 G N -0.953 107.793 108.800 -0.090 0.000 2.671 121 G HA2 0.471 4.420 3.960 -0.019 0.000 0.275 121 G HA3 0.471 4.420 3.960 -0.019 0.000 0.275 121 G C 0.827 175.706 174.900 -0.035 0.000 1.368 121 G CA 0.826 45.918 45.100 -0.014 0.000 1.044 121 G HN 0.999 nan 8.290 nan 0.000 0.543 122 N N -0.698 118.001 118.700 -0.001 0.000 2.149 122 N HA -0.146 4.583 4.740 -0.019 0.000 0.188 122 N C 2.262 177.705 175.510 -0.111 0.000 1.019 122 N CA 2.051 55.061 53.050 -0.067 0.000 0.857 122 N CB 0.017 38.447 38.487 -0.095 0.000 0.997 122 N HN 0.295 nan 8.380 nan 0.000 0.426 123 S N 0.026 115.684 115.700 -0.069 0.000 2.368 123 S HA -0.105 4.354 4.470 -0.019 0.000 0.225 123 S C 1.238 175.796 174.600 -0.070 0.000 1.030 123 S CA 1.148 59.306 58.200 -0.069 0.000 0.999 123 S CB -0.349 62.842 63.200 -0.016 0.000 0.844 123 S HN 0.445 nan 8.310 nan 0.000 0.459 124 D N 1.136 121.494 120.400 -0.070 0.000 2.144 124 D HA -0.051 4.578 4.640 -0.019 0.000 0.199 124 D C 1.917 178.161 176.300 -0.095 0.000 0.984 124 D CA 0.620 54.568 54.000 -0.086 0.000 0.834 124 D CB -0.328 40.401 40.800 -0.118 0.000 0.955 124 D HN 0.209 nan 8.370 nan 0.000 0.465 125 L N 1.411 122.573 121.223 -0.102 0.000 2.056 125 L HA -0.128 4.200 4.340 -0.019 0.000 0.207 125 L C 2.041 178.856 176.870 -0.091 0.000 1.078 125 L CA 1.625 56.405 54.840 -0.100 0.000 0.749 125 L CB -0.266 41.731 42.059 -0.104 0.000 0.901 125 L HN -0.162 nan 8.230 nan 0.000 0.433 126 E N -0.784 119.357 120.200 -0.097 0.000 2.110 126 E HA -0.168 4.171 4.350 -0.019 0.000 0.193 126 E C 2.088 178.645 176.600 -0.071 0.000 0.988 126 E CA 1.694 58.039 56.400 -0.093 0.000 0.804 126 E CB -0.435 29.195 29.700 -0.116 0.000 0.745 126 E HN 0.529 nan 8.360 nan 0.000 0.458 127 T N 1.918 116.432 114.554 -0.066 0.000 2.708 127 T HA -0.101 4.238 4.350 -0.019 0.000 0.266 127 T C 2.117 176.788 174.700 -0.048 0.000 1.037 127 T CA 0.876 62.945 62.100 -0.052 0.000 1.146 127 T CB -0.214 68.625 68.868 -0.048 0.000 0.865 127 T HN 0.100 nan 8.240 nan 0.000 0.435 128 L N 0.526 121.717 121.223 -0.055 0.000 2.141 128 L HA -0.034 4.295 4.340 -0.019 0.000 0.209 128 L C 2.643 179.487 176.870 -0.043 0.000 1.094 128 L CA 1.155 55.966 54.840 -0.048 0.000 0.763 128 L CB -0.428 41.597 42.059 -0.056 0.000 0.908 128 L HN 0.216 nan 8.230 nan 0.000 0.437 129 K N 0.219 120.590 120.400 -0.049 0.000 2.057 129 K HA -0.165 4.144 4.320 -0.019 0.000 0.207 129 K C 2.122 178.699 176.600 -0.038 0.000 1.049 129 K CA 1.129 57.390 56.287 -0.044 0.000 0.931 129 K CB 0.206 32.673 32.500 -0.054 0.000 0.714 129 K HN 0.021 nan 8.250 nan 0.000 0.440 130 K N 0.632 121.008 120.400 -0.039 0.000 2.228 130 K HA -0.018 4.291 4.320 -0.019 0.000 0.202 130 K C 1.687 178.270 176.600 -0.028 0.000 1.051 130 K CA 0.788 57.055 56.287 -0.033 0.000 0.960 130 K CB -0.283 32.196 32.500 -0.034 0.000 0.743 130 K HN 0.177 nan 8.250 nan 0.000 0.458 131 N N 0.205 118.888 118.700 -0.028 0.000 2.309 131 N HA -0.090 4.639 4.740 -0.019 0.000 0.182 131 N C 1.213 176.710 175.510 -0.021 0.000 1.018 131 N CA 1.340 54.376 53.050 -0.024 0.000 0.876 131 N CB 0.095 38.566 38.487 -0.025 0.000 0.972 131 N HN 0.424 nan 8.380 nan 0.000 0.434 132 G N 0.035 108.822 108.800 -0.022 0.000 2.225 132 G HA2 -0.304 3.644 3.960 -0.019 0.000 0.254 132 G HA3 -0.304 3.644 3.960 -0.019 0.000 0.254 132 G C 1.169 176.061 174.900 -0.014 0.000 0.988 132 G CA 0.626 45.715 45.100 -0.018 0.000 0.625 132 G HN 0.288 nan 8.290 nan 0.000 0.527 133 K N -0.183 120.207 120.400 -0.017 0.000 2.148 133 K HA 0.106 4.414 4.320 -0.019 0.000 0.204 133 K C 2.391 178.983 176.600 -0.012 0.000 1.050 133 K CA 1.359 57.637 56.287 -0.015 0.000 0.942 133 K CB -0.277 32.211 32.500 -0.020 0.000 0.724 133 K HN 0.502 nan 8.250 nan 0.000 0.446 134 L N 1.460 122.673 121.223 -0.017 0.000 2.083 134 L HA -0.064 4.265 4.340 -0.019 0.000 0.209 134 L C 2.243 179.120 176.870 0.012 0.000 1.083 134 L CA 1.713 56.544 54.840 -0.015 0.000 0.752 134 L CB -0.818 41.223 42.059 -0.029 0.000 0.899 134 L HN 0.140 nan 8.230 nan 0.000 0.433 135 A N -0.026 122.803 122.820 0.015 0.000 1.902 135 A HA -0.235 4.074 4.320 -0.019 0.000 0.217 135 A C 2.157 179.773 177.584 0.053 0.000 1.181 135 A CA 1.697 53.756 52.037 0.037 0.000 0.623 135 A CB -0.711 18.292 19.000 0.005 0.000 0.818 135 A HN 0.728 nan 8.150 nan 0.000 0.443 136 E N -0.468 119.750 120.200 0.030 0.000 2.152 136 E HA -0.130 4.209 4.350 -0.019 0.000 0.192 136 E C 1.704 178.326 176.600 0.036 0.000 0.983 136 E CA 1.012 57.431 56.400 0.032 0.000 0.818 136 E CB -0.347 29.362 29.700 0.015 0.000 0.758 136 E HN 0.439 nan 8.360 nan 0.000 0.467 137 I N 1.598 122.182 120.570 0.024 0.000 2.226 137 I HA -0.209 3.950 4.170 -0.019 0.000 0.245 137 I C 2.471 178.602 176.117 0.023 0.000 1.100 137 I CA 1.204 62.513 61.300 0.015 0.000 1.374 137 I CB -0.726 37.271 38.000 -0.004 0.000 1.057 137 I HN 0.239 nan 8.210 nan 0.000 0.413 138 L N -0.205 121.049 121.223 0.051 0.000 2.418 138 L HA -0.088 4.241 4.340 -0.019 0.000 0.218 138 L C 2.365 179.320 176.870 0.141 0.000 1.125 138 L CA 0.312 55.187 54.840 0.058 0.000 0.835 138 L CB -0.432 41.709 42.059 0.137 0.000 0.953 138 L HN 0.195 nan 8.230 nan 0.000 0.454 139 K N 0.900 121.404 120.400 0.173 0.000 2.049 139 K HA -0.219 4.090 4.320 -0.019 0.000 0.219 139 K C -0.528 176.173 176.600 0.168 0.000 1.056 139 K CA 2.226 58.633 56.287 0.199 0.000 0.946 139 K CB -0.854 31.707 32.500 0.102 0.000 0.723 139 K HN 0.245 nan 8.250 nan 0.000 0.453 140 P HA -0.072 nan 4.420 nan 0.000 0.226 140 P C 1.197 178.489 177.300 -0.014 0.000 1.153 140 P CA 0.927 64.050 63.100 0.038 0.000 0.777 140 P CB 0.076 31.788 31.700 0.019 0.000 0.794 141 V N -1.071 118.779 119.914 -0.106 0.000 2.515 141 V HA -0.147 3.962 4.120 -0.019 0.000 0.250 141 V C 1.977 177.867 176.094 -0.340 0.000 1.058 141 V CA 1.549 63.683 62.300 -0.276 0.000 1.064 141 V CB -1.507 30.039 31.823 -0.463 0.000 0.675 141 V HN -0.017 nan 8.190 nan 0.000 0.461 142 F N -0.453 119.506 119.950 0.015 0.000 2.773 142 F HA 0.209 4.723 4.527 -0.021 0.000 0.304 142 F C 1.465 177.273 175.800 0.013 0.000 1.129 142 F CA 0.063 58.071 58.000 0.015 0.000 1.378 142 F CB -0.209 38.796 39.000 0.009 0.000 1.095 142 F HN 0.165 nan 8.300 nan 0.000 0.565 143 Q N 0.000 119.870 119.800 0.117 0.000 2.315 143 Q HA 0.000 4.329 4.340 -0.019 0.000 0.214 143 Q CA 0.000 55.850 55.803 0.079 0.000 1.022 143 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481