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 2g4d_1_D DATA FIRST_RESID 20 DATA SEQUENCE EYIKLKVIGQ DSSEIHFKVK MTTHLKKLKE SYCQRQGVPM NSLRFLFEGQ DATA SEQUENCE RIADNHTPKE LGMEEEDVIE VYQEQTGG 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 20 E HA 0.000 nan 4.350 nan 0.000 0.000 20 E C 0.000 176.741 176.600 0.235 0.000 0.000 20 E CA 0.000 56.502 56.400 0.170 0.000 0.000 20 E CB 0.000 29.784 29.700 0.140 0.000 0.000 21 Y N -0.660 119.640 120.300 0.000 0.000 2.549 21 Y HA 0.834 5.383 4.550 -0.001 0.000 0.339 21 Y C 0.002 175.903 175.900 0.002 0.000 1.053 21 Y CA -1.024 57.078 58.100 0.003 0.000 1.105 21 Y CB 1.967 40.434 38.460 0.012 0.000 1.258 21 Y HN 0.713 nan 8.280 nan 0.000 0.478 22 I N 1.373 121.993 120.570 0.083 0.000 2.647 22 I HA 0.623 4.793 4.170 -0.000 0.000 0.295 22 I C -0.993 175.166 176.117 0.070 0.000 1.078 22 I CA -0.810 60.517 61.300 0.045 0.000 1.048 22 I CB 1.372 39.353 38.000 -0.033 0.000 1.239 22 I HN 0.639 nan 8.210 nan 0.000 0.421 23 K N 7.767 128.209 120.400 0.071 0.000 2.262 23 K HA 0.672 4.992 4.320 -0.000 0.000 0.282 23 K C -1.447 175.184 176.600 0.051 0.000 1.066 23 K CA -0.232 56.107 56.287 0.087 0.000 0.901 23 K CB 0.668 33.221 32.500 0.088 0.000 1.089 23 K HN 0.609 nan 8.250 nan 0.000 0.476 24 L N 1.550 122.819 121.223 0.077 0.000 2.342 24 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 24 L C 0.101 176.995 176.870 0.039 0.000 1.008 24 L CA -1.043 53.830 54.840 0.054 0.000 0.818 24 L CB 2.436 44.536 42.059 0.069 0.000 1.296 24 L HN 0.709 nan 8.230 nan 0.000 0.427 25 K N 2.005 122.393 120.400 -0.020 0.000 2.483 25 K HA 0.467 4.787 4.320 -0.000 0.000 0.256 25 K C -1.437 175.173 176.600 0.016 0.000 0.961 25 K CA -0.526 55.689 56.287 -0.120 0.000 0.873 25 K CB 1.633 33.995 32.500 -0.230 0.000 1.107 25 K HN 0.310 nan 8.250 nan 0.000 0.432 26 V N 6.736 126.713 119.914 0.105 0.000 2.353 26 V HA 0.305 4.425 4.120 -0.000 0.000 0.264 26 V C 0.166 176.306 176.094 0.076 0.000 1.049 26 V CA -0.492 61.877 62.300 0.116 0.000 0.896 26 V CB 0.392 32.337 31.823 0.204 0.000 1.025 26 V HN 0.657 nan 8.190 nan 0.000 0.475 27 I N 3.608 124.188 120.570 0.016 0.000 2.498 27 I HA 0.725 4.895 4.170 -0.000 0.000 0.301 27 I C 0.929 177.020 176.117 -0.043 0.000 0.984 27 I CA -0.241 61.065 61.300 0.011 0.000 1.204 27 I CB 1.820 39.817 38.000 -0.006 0.000 1.362 27 I HN 0.642 nan 8.210 nan 0.000 0.471 28 G N 1.770 110.563 108.800 -0.012 0.000 2.667 28 G HA2 0.236 4.196 3.960 -0.000 0.000 0.310 28 G HA3 0.236 4.196 3.960 -0.000 0.000 0.310 28 G C 0.090 174.927 174.900 -0.105 0.000 1.259 28 G CA -0.372 44.691 45.100 -0.063 0.000 1.019 28 G HN 0.682 nan 8.290 nan 0.000 0.496 29 Q N -0.631 119.083 119.800 -0.143 0.000 2.124 29 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 29 Q C 1.668 177.629 176.000 -0.065 0.000 0.977 29 Q CA 2.028 57.753 55.803 -0.130 0.000 0.850 29 Q CB -0.050 28.610 28.738 -0.129 0.000 0.901 29 Q HN 0.665 nan 8.270 nan 0.000 0.429 30 D N -1.187 119.190 120.400 -0.039 0.000 2.378 30 D HA -0.045 4.595 4.640 -0.000 0.000 0.227 30 D C 0.296 176.591 176.300 -0.008 0.000 1.012 30 D CA 0.851 54.841 54.000 -0.017 0.000 0.905 30 D CB 0.012 40.808 40.800 -0.005 0.000 0.895 30 D HN 0.139 nan 8.370 nan 0.000 0.532 31 S N -1.436 114.256 115.700 -0.013 0.000 3.261 31 S HA -0.214 4.256 4.470 -0.000 0.000 0.287 31 S C 0.318 174.931 174.600 0.022 0.000 1.281 31 S CA 0.742 58.941 58.200 -0.001 0.000 1.053 31 S CB -2.179 61.020 63.200 -0.001 0.000 1.251 31 S HN 0.813 nan 8.310 nan 0.000 0.659 32 S N 1.854 117.575 115.700 0.034 0.000 2.531 32 S HA 0.442 4.912 4.470 -0.000 0.000 0.279 32 S C -0.308 174.346 174.600 0.090 0.000 1.305 32 S CA -0.336 57.898 58.200 0.055 0.000 1.058 32 S CB 0.748 63.980 63.200 0.053 0.000 0.899 32 S HN 0.521 nan 8.310 nan 0.000 0.493 33 E N 3.264 123.525 120.200 0.101 0.000 2.176 33 E HA 0.579 4.929 4.350 -0.000 0.000 0.267 33 E C -1.040 175.668 176.600 0.180 0.000 0.893 33 E CA -0.880 55.593 56.400 0.121 0.000 0.761 33 E CB 1.154 30.898 29.700 0.072 0.000 1.133 33 E HN 0.641 nan 8.360 nan 0.000 0.409 34 I N 3.476 124.157 120.570 0.185 0.000 2.377 34 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 34 I C 0.137 176.232 176.117 -0.036 0.000 0.987 34 I CA -0.812 60.542 61.300 0.089 0.000 1.185 34 I CB 1.139 39.185 38.000 0.076 0.000 1.341 34 I HN 0.517 nan 8.210 nan 0.000 0.455 35 H N 6.197 125.090 119.070 -0.294 0.000 2.467 35 H HA 0.480 5.035 4.556 -0.000 0.000 0.331 35 H C -1.241 173.820 175.328 -0.444 0.000 1.120 35 H CA -0.396 55.519 56.048 -0.221 0.000 1.270 35 H CB 1.696 31.399 29.762 -0.098 0.000 1.466 35 H HN 0.351 nan 8.280 nan 0.000 0.504 36 F N 0.820 120.865 119.950 0.158 0.000 2.578 36 F HA 0.254 4.781 4.527 0.000 0.000 0.311 36 F C -0.004 175.850 175.800 0.090 0.000 1.094 36 F CA -0.932 57.133 58.000 0.109 0.000 0.923 36 F CB 2.340 41.382 39.000 0.069 0.000 1.230 36 F HN 0.281 nan 8.300 nan 0.000 0.450 37 K N 3.591 124.179 120.400 0.313 0.000 2.389 37 K HA 0.671 4.991 4.320 -0.000 0.000 0.261 37 K C -1.336 175.381 176.600 0.194 0.000 1.014 37 K CA -0.538 55.902 56.287 0.255 0.000 0.920 37 K CB 1.146 33.811 32.500 0.276 0.000 1.149 37 K HN 0.532 nan 8.250 nan 0.000 0.444 38 V N 1.002 120.935 119.914 0.032 0.000 3.074 38 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 38 V C -1.200 174.602 176.094 -0.487 0.000 1.117 38 V CA -1.086 61.093 62.300 -0.203 0.000 1.014 38 V CB 1.822 33.554 31.823 -0.152 0.000 1.057 38 V HN 0.620 nan 8.190 nan 0.000 0.438 39 K N 3.680 123.674 120.400 -0.676 0.000 2.213 39 K HA 0.455 4.775 4.320 -0.000 0.000 0.270 39 K C 0.913 177.332 176.600 -0.301 0.000 1.002 39 K CA -0.846 55.038 56.287 -0.671 0.000 0.868 39 K CB 1.458 33.501 32.500 -0.761 0.000 1.093 39 K HN 0.683 nan 8.250 nan 0.000 0.454 40 M N 0.955 120.437 119.600 -0.198 0.000 2.190 40 M HA -0.181 4.299 4.480 -0.000 0.000 0.252 40 M C 1.262 177.505 176.300 -0.095 0.000 1.076 40 M CA 2.154 57.383 55.300 -0.120 0.000 1.079 40 M CB -1.474 31.082 32.600 -0.073 0.000 1.303 40 M HN 0.780 nan 8.290 nan 0.000 0.412 41 T N 2.218 116.719 114.554 -0.089 0.000 3.419 41 T HA 0.189 4.539 4.350 -0.000 0.000 0.228 41 T C -0.594 174.055 174.700 -0.085 0.000 0.939 41 T CA -0.022 62.041 62.100 -0.062 0.000 0.992 41 T CB -0.622 68.218 68.868 -0.048 0.000 1.186 41 T HN 0.326 nan 8.240 nan 0.000 0.612 42 T N 2.020 116.524 114.554 -0.082 0.000 2.971 42 T HA 0.321 4.671 4.350 -0.000 0.000 0.304 42 T C -0.708 173.998 174.700 0.011 0.000 1.038 42 T CA -0.673 61.370 62.100 -0.096 0.000 1.007 42 T CB 0.959 69.741 68.868 -0.144 0.000 1.055 42 T HN 0.463 nan 8.240 nan 0.000 0.451 43 H N 1.853 120.875 119.070 -0.080 0.000 3.034 43 H HA 0.076 4.633 4.556 0.000 0.000 0.324 43 H C 0.820 176.081 175.328 -0.110 0.000 1.015 43 H CA -0.363 55.639 56.048 -0.075 0.000 1.429 43 H CB 0.723 30.445 29.762 -0.066 0.000 1.429 43 H HN 0.415 nan 8.280 nan 0.000 0.585 44 L N 3.670 124.890 121.223 -0.005 0.000 2.627 44 L HA -0.058 4.282 4.340 -0.000 0.000 0.233 44 L C 2.417 179.182 176.870 -0.175 0.000 1.144 44 L CA 0.379 55.143 54.840 -0.126 0.000 0.892 44 L CB -0.204 41.771 42.059 -0.139 0.000 1.039 44 L HN 0.623 nan 8.230 nan 0.000 0.442 45 K N 1.368 121.707 120.400 -0.102 0.000 2.211 45 K HA -0.241 4.079 4.320 -0.000 0.000 0.204 45 K C 2.330 178.844 176.600 -0.144 0.000 1.047 45 K CA 1.680 57.895 56.287 -0.120 0.000 0.935 45 K CB 0.101 32.568 32.500 -0.056 0.000 0.728 45 K HN 0.309 nan 8.250 nan 0.000 0.452 46 K N 1.458 121.777 120.400 -0.136 0.000 2.021 46 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 46 K C 2.001 178.455 176.600 -0.244 0.000 1.047 46 K CA 1.037 57.240 56.287 -0.139 0.000 0.943 46 K CB -1.159 31.281 32.500 -0.101 0.000 0.725 46 K HN 0.309 nan 8.250 nan 0.000 0.439 47 L N 0.480 121.480 121.223 -0.371 0.000 2.051 47 L HA -0.329 4.011 4.340 -0.000 0.000 0.214 47 L C 2.580 179.073 176.870 -0.628 0.000 1.076 47 L CA 2.304 56.725 54.840 -0.699 0.000 0.758 47 L CB -0.162 41.460 42.059 -0.729 0.000 0.890 47 L HN 0.422 nan 8.230 nan 0.000 0.433 48 K N -0.441 119.607 120.400 -0.586 0.000 2.057 48 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 48 K C 1.993 178.428 176.600 -0.276 0.000 1.050 48 K CA 1.721 57.535 56.287 -0.789 0.000 0.935 48 K CB -0.106 31.879 32.500 -0.859 0.000 0.715 48 K HN 0.448 nan 8.250 nan 0.000 0.439 49 E N 0.241 120.340 120.200 -0.168 0.000 2.106 49 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 49 E C 2.099 178.718 176.600 0.032 0.000 0.984 49 E CA 1.011 57.392 56.400 -0.033 0.000 0.806 49 E CB -0.003 29.675 29.700 -0.036 0.000 0.750 49 E HN 0.161 nan 8.360 nan 0.000 0.458 50 S N 0.068 115.775 115.700 0.012 0.000 2.355 50 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 50 S C 1.958 176.706 174.600 0.245 0.000 1.031 50 S CA 0.991 59.265 58.200 0.123 0.000 0.993 50 S CB -0.345 62.950 63.200 0.159 0.000 0.859 50 S HN 0.372 nan 8.310 nan 0.000 0.453 51 Y N 1.528 121.950 120.300 0.204 0.000 2.097 51 Y HA -0.222 4.328 4.550 -0.001 0.000 0.282 51 Y C 2.755 178.813 175.900 0.263 0.000 1.152 51 Y CA 1.862 60.175 58.100 0.356 0.000 1.136 51 Y CB -0.974 37.757 38.460 0.450 0.000 0.975 51 Y HN 0.403 nan 8.280 nan 0.000 0.498 52 C N 0.478 119.998 119.300 0.366 0.000 2.413 52 C HA -0.243 4.217 4.460 -0.000 0.000 0.277 52 C C 2.620 177.662 174.990 0.086 0.000 1.265 52 C CA 1.504 60.665 59.018 0.238 0.000 1.752 52 C CB -1.197 26.689 27.740 0.242 0.000 1.998 52 C HN 0.648 nan 8.230 nan 0.000 0.489 53 Q N -0.212 119.633 119.800 0.075 0.000 2.046 53 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 53 Q C 2.364 178.364 176.000 0.000 0.000 0.975 53 Q CA 0.843 56.669 55.803 0.040 0.000 0.836 53 Q CB -0.317 28.451 28.738 0.050 0.000 0.896 53 Q HN 0.492 nan 8.270 nan 0.000 0.428 54 R N 0.555 121.041 120.500 -0.022 0.000 2.341 54 R HA -0.076 4.263 4.340 -0.000 0.000 0.213 54 R C 1.284 177.507 176.300 -0.128 0.000 1.082 54 R CA 0.918 56.975 56.100 -0.073 0.000 1.017 54 R CB 0.208 30.453 30.300 -0.091 0.000 0.860 54 R HN 0.383 nan 8.270 nan 0.000 0.473 55 Q N -1.720 118.002 119.800 -0.130 0.000 2.280 55 Q HA 0.146 4.486 4.340 -0.000 0.000 0.244 55 Q C 0.665 176.644 176.000 -0.035 0.000 0.847 55 Q CA 0.642 56.378 55.803 -0.111 0.000 0.945 55 Q CB 0.852 29.504 28.738 -0.142 0.000 1.115 55 Q HN 0.348 nan 8.270 nan 0.000 0.513 56 G N 2.053 110.846 108.800 -0.012 0.000 2.314 56 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.292 56 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.292 56 G C 0.106 175.020 174.900 0.023 0.000 1.059 56 G CA 0.558 45.663 45.100 0.008 0.000 0.982 56 G HN 0.338 nan 8.290 nan 0.000 0.505 57 V N -3.487 116.453 119.914 0.043 0.000 3.007 57 V HA 0.928 5.048 4.120 -0.000 0.000 0.311 57 V C -2.289 173.850 176.094 0.075 0.000 1.120 57 V CA -2.868 59.466 62.300 0.056 0.000 0.980 57 V CB 2.104 33.966 31.823 0.065 0.000 1.033 57 V HN 0.094 nan 8.190 nan 0.000 0.429 58 P HA 0.252 nan 4.420 nan 0.000 0.269 58 P C 1.003 178.362 177.300 0.098 0.000 1.209 58 P CA -0.346 62.796 63.100 0.069 0.000 0.776 58 P CB 0.424 32.156 31.700 0.053 0.000 0.876 59 M N 2.292 121.951 119.600 0.098 0.000 2.073 59 M HA -0.187 4.293 4.480 -0.000 0.000 0.258 59 M C 1.180 177.559 176.300 0.131 0.000 1.070 59 M CA 2.065 57.441 55.300 0.127 0.000 1.103 59 M CB -1.706 30.946 32.600 0.086 0.000 1.321 59 M HN 0.471 nan 8.290 nan 0.000 0.405 60 N N -0.569 118.184 118.700 0.089 0.000 2.535 60 N HA -0.063 4.677 4.740 -0.000 0.000 0.203 60 N C 1.067 176.620 175.510 0.072 0.000 1.301 60 N CA 0.858 53.953 53.050 0.074 0.000 0.859 60 N CB -0.459 38.059 38.487 0.051 0.000 1.055 60 N HN 0.207 nan 8.380 nan 0.000 0.457 61 S N -0.918 114.835 115.700 0.088 0.000 2.497 61 S HA 0.332 4.802 4.470 -0.000 0.000 0.218 61 S C 0.218 174.858 174.600 0.066 0.000 1.023 61 S CA -0.428 57.815 58.200 0.072 0.000 0.913 61 S CB 0.073 63.317 63.200 0.074 0.000 0.800 61 S HN 0.283 nan 8.310 nan 0.000 0.505 62 L N 1.566 122.841 121.223 0.087 0.000 2.283 62 L HA 0.724 5.064 4.340 -0.000 0.000 0.259 62 L C -0.911 175.972 176.870 0.021 0.000 1.027 62 L CA -1.338 53.508 54.840 0.009 0.000 0.828 62 L CB 1.474 43.487 42.059 -0.076 0.000 1.380 62 L HN -0.037 nan 8.230 nan 0.000 0.425 63 R N 0.958 121.405 120.500 -0.088 0.000 2.575 63 R HA 0.520 4.860 4.340 -0.000 0.000 0.293 63 R C -1.671 174.559 176.300 -0.117 0.000 0.983 63 R CA -0.571 55.540 56.100 0.018 0.000 0.887 63 R CB 1.129 31.454 30.300 0.042 0.000 1.184 63 R HN 0.287 nan 8.270 nan 0.000 0.445 64 F N 2.945 122.934 119.950 0.066 0.000 2.388 64 F HA 0.402 4.929 4.527 0.001 0.000 0.358 64 F C -0.147 175.701 175.800 0.079 0.000 1.122 64 F CA -0.857 57.176 58.000 0.054 0.000 1.056 64 F CB 1.081 40.080 39.000 -0.002 0.000 1.155 64 F HN 0.133 nan 8.300 nan 0.000 0.461 65 L N 4.530 125.887 121.223 0.224 0.000 2.329 65 L HA 0.455 4.795 4.340 -0.000 0.000 0.279 65 L C -0.852 176.152 176.870 0.224 0.000 1.014 65 L CA -0.876 54.062 54.840 0.162 0.000 0.814 65 L CB 1.322 43.402 42.059 0.034 0.000 1.257 65 L HN 0.386 nan 8.230 nan 0.000 0.424 66 F N 2.956 122.922 119.950 0.027 0.000 2.427 66 F HA 0.396 4.923 4.527 0.000 0.000 0.348 66 F C 0.553 176.347 175.800 -0.009 0.000 1.125 66 F CA -1.068 56.935 58.000 0.005 0.000 0.989 66 F CB 0.430 39.409 39.000 -0.036 0.000 1.165 66 F HN 0.766 nan 8.300 nan 0.000 0.442 67 E N 4.453 124.339 120.200 -0.523 0.000 2.228 67 E HA -0.251 4.099 4.350 -0.000 0.000 0.213 67 E C 1.178 177.599 176.600 -0.298 0.000 1.282 67 E CA 0.788 56.885 56.400 -0.505 0.000 0.707 67 E CB -1.436 27.752 29.700 -0.854 0.000 1.150 67 E HN 1.298 nan 8.360 nan 0.000 0.362 68 G N -0.197 108.503 108.800 -0.167 0.000 2.284 68 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.261 68 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.261 68 G C 0.225 175.050 174.900 -0.126 0.000 0.997 68 G CA 0.624 45.635 45.100 -0.147 0.000 0.621 68 G HN 0.376 nan 8.290 nan 0.000 0.534 69 Q N 0.399 120.134 119.800 -0.108 0.000 2.274 69 Q HA 0.470 4.810 4.340 -0.000 0.000 0.256 69 Q C 0.439 176.460 176.000 0.035 0.000 0.927 69 Q CA -0.763 55.017 55.803 -0.039 0.000 0.939 69 Q CB 0.972 29.685 28.738 -0.041 0.000 1.201 69 Q HN 0.328 nan 8.270 nan 0.000 0.426 70 R N 3.796 124.327 120.500 0.051 0.000 2.421 70 R HA 0.147 4.487 4.340 -0.000 0.000 0.305 70 R C -0.519 175.903 176.300 0.204 0.000 1.039 70 R CA 0.287 56.447 56.100 0.101 0.000 1.003 70 R CB -0.246 30.093 30.300 0.066 0.000 0.959 70 R HN 0.536 nan 8.270 nan 0.000 0.427 71 I N 4.713 125.422 120.570 0.233 0.000 2.379 71 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 71 I C 0.580 176.852 176.117 0.257 0.000 1.063 71 I CA -0.235 61.255 61.300 0.316 0.000 1.351 71 I CB 1.131 39.246 38.000 0.192 0.000 1.410 71 I HN 0.716 nan 8.210 nan 0.000 0.505 72 A N 4.683 127.664 122.820 0.268 0.000 2.252 72 A HA 0.283 4.603 4.320 -0.000 0.000 0.305 72 A C 0.742 178.251 177.584 -0.125 0.000 1.097 72 A CA -0.510 51.473 52.037 -0.090 0.000 0.849 72 A CB 0.500 19.276 19.000 -0.373 0.000 1.142 72 A HN 0.726 nan 8.150 nan 0.000 0.499 73 D N 0.658 120.967 120.400 -0.152 0.000 2.116 73 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 73 D C 0.946 177.086 176.300 -0.267 0.000 0.998 73 D CA 2.077 55.981 54.000 -0.160 0.000 0.836 73 D CB -0.101 40.623 40.800 -0.127 0.000 0.951 73 D HN 0.706 nan 8.370 nan 0.000 0.449 74 N N 0.039 118.484 118.700 -0.425 0.000 2.466 74 N HA -0.059 4.681 4.740 -0.000 0.000 0.251 74 N C -0.595 174.640 175.510 -0.459 0.000 1.164 74 N CA -0.003 52.561 53.050 -0.809 0.000 0.888 74 N CB -0.333 37.756 38.487 -0.664 0.000 1.177 74 N HN 0.326 nan 8.380 nan 0.000 0.498 75 H N 0.691 119.613 119.070 -0.247 0.000 2.463 75 H HA 0.283 4.839 4.556 -0.000 0.000 0.332 75 H C 0.115 175.404 175.328 -0.065 0.000 1.127 75 H CA -0.606 55.371 56.048 -0.118 0.000 1.238 75 H CB 1.508 31.221 29.762 -0.081 0.000 1.478 75 H HN 0.206 nan 8.280 nan 0.000 0.499 76 T N 0.865 115.484 114.554 0.109 0.000 2.863 76 T HA 0.200 4.550 4.350 -0.000 0.000 0.285 76 T C -2.251 172.410 174.700 -0.064 0.000 1.009 76 T CA -2.360 59.756 62.100 0.027 0.000 0.989 76 T CB 2.081 70.982 68.868 0.055 0.000 1.004 76 T HN 0.280 nan 8.240 nan 0.000 0.455 77 P HA -0.128 nan 4.420 nan 0.000 0.217 77 P C 1.590 178.809 177.300 -0.135 0.000 1.148 77 P CA 0.844 63.832 63.100 -0.188 0.000 0.828 77 P CB 0.185 31.774 31.700 -0.184 0.000 0.783 78 K N 0.214 120.567 120.400 -0.078 0.000 2.025 78 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 78 K C 2.087 178.672 176.600 -0.026 0.000 1.049 78 K CA 1.524 57.784 56.287 -0.044 0.000 0.933 78 K CB -0.473 32.011 32.500 -0.026 0.000 0.714 78 K HN 0.159 nan 8.250 nan 0.000 0.438 79 E N 0.569 120.761 120.200 -0.015 0.000 2.051 79 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 79 E C 2.094 178.687 176.600 -0.012 0.000 0.991 79 E CA 0.977 57.381 56.400 0.008 0.000 0.799 79 E CB -0.046 29.685 29.700 0.052 0.000 0.748 79 E HN 0.250 nan 8.360 nan 0.000 0.449 80 L N -0.250 120.932 121.223 -0.067 0.000 2.376 80 L HA 0.035 4.375 4.340 -0.000 0.000 0.219 80 L C 1.379 178.292 176.870 0.071 0.000 1.133 80 L CA 0.562 55.381 54.840 -0.034 0.000 0.816 80 L CB -0.272 41.707 42.059 -0.134 0.000 0.933 80 L HN 0.490 nan 8.230 nan 0.000 0.449 81 G N 0.589 109.388 108.800 -0.001 0.000 2.225 81 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 81 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 81 G C 0.161 175.073 174.900 0.020 0.000 1.060 81 G CA -0.121 44.997 45.100 0.031 0.000 0.833 81 G HN 0.206 nan 8.290 nan 0.000 0.498 82 M N -0.309 119.189 119.600 -0.171 0.000 2.242 82 M HA 0.447 4.927 4.480 -0.000 0.000 0.344 82 M C 0.725 176.951 176.300 -0.123 0.000 1.140 82 M CA 0.475 55.579 55.300 -0.326 0.000 1.160 82 M CB 0.839 33.074 32.600 -0.608 0.000 1.491 82 M HN 0.368 nan 8.290 nan 0.000 0.459 83 E N 0.526 120.691 120.200 -0.058 0.000 2.299 83 E HA 0.219 4.569 4.350 -0.000 0.000 0.260 83 E C -1.167 175.426 176.600 -0.012 0.000 0.944 83 E CA -0.805 55.588 56.400 -0.011 0.000 0.815 83 E CB 1.520 31.241 29.700 0.034 0.000 1.252 83 E HN 0.471 nan 8.360 nan 0.000 0.418 84 E N 1.167 121.371 120.200 0.007 0.000 2.465 84 E HA -0.108 4.242 4.350 -0.000 0.000 0.260 84 E C -0.762 175.852 176.600 0.023 0.000 0.980 84 E CA 0.625 57.035 56.400 0.018 0.000 0.927 84 E CB 0.222 29.939 29.700 0.028 0.000 0.934 84 E HN 0.514 nan 8.360 nan 0.000 0.459 85 E N 1.529 121.742 120.200 0.022 0.000 2.759 85 E HA -0.198 4.152 4.350 -0.000 0.000 0.280 85 E C -1.193 175.420 176.600 0.022 0.000 1.009 85 E CA 0.927 57.340 56.400 0.022 0.000 0.849 85 E CB -1.158 28.559 29.700 0.029 0.000 1.415 85 E HN 0.597 nan 8.360 nan 0.000 0.412 86 D N -1.083 119.328 120.400 0.018 0.000 2.348 86 D HA 0.409 5.049 4.640 -0.000 0.000 0.249 86 D C -0.103 176.232 176.300 0.058 0.000 1.110 86 D CA -0.317 53.716 54.000 0.056 0.000 0.967 86 D CB 1.365 42.188 40.800 0.038 0.000 1.139 86 D HN -0.038 nan 8.370 nan 0.000 0.466 87 V N 2.177 122.172 119.914 0.134 0.000 2.547 87 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 87 V C 0.219 176.438 176.094 0.208 0.000 1.040 87 V CA -0.645 61.728 62.300 0.122 0.000 0.913 87 V CB 1.696 33.574 31.823 0.092 0.000 0.992 87 V HN 0.353 nan 8.190 nan 0.000 0.449 88 I N 3.478 124.138 120.570 0.150 0.000 2.410 88 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 88 I C -0.020 176.166 176.117 0.115 0.000 1.009 88 I CA -0.380 61.033 61.300 0.189 0.000 1.111 88 I CB 1.705 39.806 38.000 0.168 0.000 1.262 88 I HN 0.646 nan 8.210 nan 0.000 0.443 89 E N 5.248 125.527 120.200 0.131 0.000 2.283 89 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 89 E C -1.009 175.577 176.600 -0.023 0.000 1.027 89 E CA -0.602 55.825 56.400 0.044 0.000 0.843 89 E CB 2.383 32.179 29.700 0.160 0.000 1.062 89 E HN 0.239 nan 8.360 nan 0.000 0.401 90 V N 3.914 123.667 119.914 -0.269 0.000 2.459 90 V HA 0.298 4.418 4.120 -0.000 0.000 0.295 90 V C -0.958 174.893 176.094 -0.406 0.000 1.029 90 V CA -0.670 61.382 62.300 -0.413 0.000 0.874 90 V CB 0.343 31.798 31.823 -0.613 0.000 0.985 90 V HN 0.548 nan 8.190 nan 0.000 0.438 91 Y N 1.893 122.050 120.300 -0.239 0.000 2.549 91 Y HA 0.558 5.107 4.550 -0.000 0.000 0.339 91 Y C 0.422 176.254 175.900 -0.114 0.000 1.053 91 Y CA -0.863 57.158 58.100 -0.130 0.000 1.105 91 Y CB 1.547 39.953 38.460 -0.090 0.000 1.258 91 Y HN 0.483 nan 8.280 nan 0.000 0.478 92 Q N 0.805 120.646 119.800 0.068 0.000 2.204 92 Q HA 0.204 4.544 4.340 -0.000 0.000 0.254 92 Q C -0.611 175.423 176.000 0.057 0.000 0.981 92 Q CA -1.032 54.793 55.803 0.038 0.000 0.897 92 Q CB 2.068 30.816 28.738 0.017 0.000 1.273 92 Q HN 0.748 nan 8.270 nan 0.000 0.464 93 E N 1.244 121.469 120.200 0.040 0.000 2.442 93 E HA -0.083 4.267 4.350 -0.000 0.000 0.262 93 E C -0.957 175.662 176.600 0.032 0.000 1.004 93 E CA 0.435 56.856 56.400 0.035 0.000 0.928 93 E CB 0.612 30.330 29.700 0.031 0.000 0.937 93 E HN 0.300 nan 8.360 nan 0.000 0.446 94 Q N 2.404 122.220 119.800 0.027 0.000 2.337 94 Q HA 0.394 4.734 4.340 -0.000 0.000 0.266 94 Q C -0.850 175.159 176.000 0.015 0.000 1.023 94 Q CA -0.747 55.070 55.803 0.022 0.000 0.829 94 Q CB 2.220 30.971 28.738 0.020 0.000 1.306 94 Q HN 0.728 nan 8.270 nan 0.000 0.449 95 T N -1.783 112.779 114.554 0.013 0.000 2.883 95 T HA 0.922 5.272 4.350 -0.000 0.000 0.296 95 T C -0.304 174.401 174.700 0.008 0.000 1.117 95 T CA -0.790 61.316 62.100 0.010 0.000 1.006 95 T CB 2.134 71.009 68.868 0.011 0.000 1.191 95 T HN 0.724 nan 8.240 nan 0.000 0.508 96 G N -0.869 107.935 108.800 0.006 0.000 2.702 96 G HA2 0.646 4.606 3.960 -0.000 0.000 0.296 96 G HA3 0.646 4.606 3.960 -0.000 0.000 0.296 96 G C -0.560 174.342 174.900 0.004 0.000 1.463 96 G CA -0.252 44.852 45.100 0.005 0.000 0.890 96 G HN 1.038 nan 8.290 nan 0.000 0.534 97 G N 0.000 108.802 108.800 0.004 0.000 5.446 97 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 97 G CA 0.000 45.102 45.100 0.003 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925