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 1btg_1_B DATA FIRST_RESID 10 DATA SEQUENCE GEFSVcDSVS VWVGDKTTAT DIKGKEVTVL AEVNINNSVF RQYFFETKcR DATA SEQUENCE ASNPVESGcR GIDSKHWNSY cTTTHTFVKA LTTDEKQAAW RFIRIDTAcV DATA SEQUENCE cVLSRKATR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.972 174.900 0.120 0.000 0.946 10 G CA 0.000 45.145 45.100 0.076 0.000 0.502 11 E N 1.902 122.107 120.200 0.009 0.000 2.171 11 E HA 0.642 4.992 4.350 -0.000 0.000 0.271 11 E C -1.104 175.431 176.600 -0.108 0.000 0.916 11 E CA -0.604 55.820 56.400 0.041 0.000 0.774 11 E CB 2.366 32.078 29.700 0.020 0.000 1.128 11 E HN 0.260 nan 8.360 nan 0.000 0.403 12 F N 0.784 120.732 119.950 -0.004 0.000 2.523 12 F HA 0.339 4.866 4.527 -0.000 0.000 0.329 12 F C 0.877 176.671 175.800 -0.009 0.000 1.061 12 F CA -0.679 57.318 58.000 -0.005 0.000 0.967 12 F CB 1.851 40.849 39.000 -0.004 0.000 1.218 12 F HN 0.352 nan 8.300 nan 0.000 0.480 13 S N -0.054 115.735 115.700 0.148 0.000 2.607 13 S HA 0.549 5.019 4.470 -0.000 0.000 0.303 13 S C 0.043 174.684 174.600 0.069 0.000 1.086 13 S CA -0.676 57.568 58.200 0.072 0.000 0.995 13 S CB 1.673 64.888 63.200 0.024 0.000 1.084 13 S HN 0.358 nan 8.310 nan 0.000 0.507 14 V N 0.251 120.182 119.914 0.029 0.000 2.649 14 V HA 0.126 4.246 4.120 -0.000 0.000 0.248 14 V C 0.504 176.600 176.094 0.003 0.000 1.054 14 V CA 0.720 63.025 62.300 0.009 0.000 1.073 14 V CB -0.301 31.510 31.823 -0.020 0.000 0.699 14 V HN 0.945 nan 8.190 nan 0.000 0.463 15 c N -0.021 118.578 118.600 -0.002 0.000 2.609 15 c HA 0.451 5.021 4.570 -0.000 0.000 0.313 15 c C -0.824 173.264 174.090 -0.003 0.000 1.175 15 c CA -1.324 55.002 56.329 -0.005 0.000 1.434 15 c CB 1.537 44.034 42.510 -0.022 0.000 2.005 15 c HN 0.356 nan 8.230 nan 0.000 0.471 16 D N 2.340 122.740 120.400 0.001 0.000 2.280 16 D HA 0.407 5.047 4.640 -0.000 0.000 0.243 16 D C 0.060 176.348 176.300 -0.019 0.000 1.129 16 D CA 0.485 54.483 54.000 -0.004 0.000 0.848 16 D CB 1.621 42.424 40.800 0.006 0.000 1.107 16 D HN 0.707 nan 8.370 nan 0.000 0.471 17 S N 0.504 116.186 115.700 -0.030 0.000 2.689 17 S HA 0.719 5.189 4.470 -0.000 0.000 0.306 17 S C -0.495 174.073 174.600 -0.053 0.000 1.104 17 S CA -0.840 57.330 58.200 -0.050 0.000 0.973 17 S CB 2.168 65.330 63.200 -0.063 0.000 1.121 17 S HN 0.250 nan 8.310 nan 0.000 0.523 18 V N 0.660 120.527 119.914 -0.078 0.000 2.623 18 V HA 0.774 4.894 4.120 -0.000 0.000 0.304 18 V C -1.066 174.938 176.094 -0.150 0.000 1.054 18 V CA -0.268 61.983 62.300 -0.083 0.000 0.882 18 V CB 1.568 33.355 31.823 -0.060 0.000 1.002 18 V HN 1.032 nan 8.190 nan 0.000 0.424 19 S N 5.645 121.242 115.700 -0.173 0.000 2.472 19 S HA 0.930 5.400 4.470 -0.000 0.000 0.303 19 S C -0.254 174.171 174.600 -0.291 0.000 1.099 19 S CA -0.190 57.794 58.200 -0.361 0.000 1.077 19 S CB 1.565 64.514 63.200 -0.418 0.000 1.031 19 S HN 1.793 nan 8.310 nan 0.000 0.487 20 V N -1.058 118.592 119.914 -0.441 0.000 3.203 20 V HA 0.775 4.895 4.120 -0.000 0.000 0.305 20 V C -2.356 173.584 176.094 -0.257 0.000 1.361 20 V CA -1.312 60.880 62.300 -0.179 0.000 1.066 20 V CB 1.260 33.057 31.823 -0.043 0.000 1.085 20 V HN 0.895 nan 8.190 nan 0.000 0.456 21 W N 0.149 121.518 121.300 0.115 0.000 2.471 21 W HA 0.784 5.444 4.660 -0.000 0.000 0.318 21 W C -0.698 175.957 176.519 0.227 0.000 1.034 21 W CA -0.655 56.828 57.345 0.231 0.000 1.224 21 W CB 2.128 31.746 29.460 0.263 0.000 1.335 21 W HN 0.540 nan 8.180 nan 0.000 0.452 22 V N 3.176 123.366 119.914 0.459 0.000 2.398 22 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 22 V C 0.585 176.826 176.094 0.246 0.000 1.026 22 V CA -0.199 62.288 62.300 0.312 0.000 0.868 22 V CB 1.276 33.249 31.823 0.250 0.000 0.982 22 V HN 0.850 nan 8.190 nan 0.000 0.443 23 G N 2.613 111.454 108.800 0.068 0.000 3.228 23 G HA2 0.117 4.077 3.960 -0.000 0.000 0.245 23 G HA3 0.117 4.077 3.960 -0.000 0.000 0.245 23 G C 0.327 175.106 174.900 -0.202 0.000 1.051 23 G CA 0.318 45.199 45.100 -0.365 0.000 0.809 23 G HN 0.756 nan 8.290 nan 0.000 0.531 24 D N -0.132 120.252 120.400 -0.027 0.000 2.623 24 D HA 0.123 4.763 4.640 -0.000 0.000 0.252 24 D C 0.339 176.660 176.300 0.035 0.000 1.294 24 D CA -0.538 53.460 54.000 -0.005 0.000 0.824 24 D CB -0.155 40.650 40.800 0.009 0.000 1.070 24 D HN 0.051 nan 8.370 nan 0.000 0.487 25 K N 0.401 120.853 120.400 0.087 0.000 2.489 25 K HA 0.109 4.429 4.320 -0.000 0.000 0.278 25 K C 0.940 177.569 176.600 0.049 0.000 1.000 25 K CA 0.718 57.055 56.287 0.083 0.000 1.012 25 K CB 0.629 33.217 32.500 0.147 0.000 0.903 25 K HN 0.206 nan 8.250 nan 0.000 0.485 26 T N -1.351 113.212 114.554 0.016 0.000 2.954 26 T HA 0.050 4.400 4.350 -0.000 0.000 0.252 26 T C 0.520 175.215 174.700 -0.008 0.000 0.983 26 T CA 0.197 62.299 62.100 0.005 0.000 0.941 26 T CB 0.340 69.208 68.868 -0.001 0.000 1.141 26 T HN 0.599 nan 8.240 nan 0.000 0.500 27 T N -0.208 114.337 114.554 -0.016 0.000 2.900 27 T HA 0.799 5.149 4.350 -0.000 0.000 0.303 27 T C -1.444 173.231 174.700 -0.042 0.000 1.142 27 T CA -0.041 62.044 62.100 -0.025 0.000 1.007 27 T CB 1.801 70.657 68.868 -0.019 0.000 1.156 27 T HN 0.843 nan 8.240 nan 0.000 0.490 28 A N 1.371 124.165 122.820 -0.042 0.000 2.564 28 A HA 0.849 5.169 4.320 -0.000 0.000 0.291 28 A C -0.197 177.369 177.584 -0.030 0.000 1.102 28 A CA -0.359 51.646 52.037 -0.054 0.000 0.660 28 A CB 1.113 20.056 19.000 -0.095 0.000 1.283 28 A HN 1.569 nan 8.150 nan 0.000 0.430 29 T N 0.349 114.886 114.554 -0.028 0.000 2.767 29 T HA 0.552 4.902 4.350 -0.000 0.000 0.284 29 T C -0.210 174.527 174.700 0.061 0.000 0.973 29 T CA -0.031 62.069 62.100 0.001 0.000 0.996 29 T CB 0.453 69.309 68.868 -0.019 0.000 0.927 29 T HN 0.886 nan 8.240 nan 0.000 0.456 30 D N 3.466 123.918 120.400 0.087 0.000 2.447 30 D HA 0.119 4.759 4.640 -0.000 0.000 0.265 30 D C 1.486 177.920 176.300 0.223 0.000 1.250 30 D CA -1.023 53.073 54.000 0.159 0.000 1.046 30 D CB 0.306 41.173 40.800 0.111 0.000 1.095 30 D HN 0.499 nan 8.370 nan 0.000 0.555 31 I N -0.632 120.037 120.570 0.164 0.000 2.361 31 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 31 I C 1.715 177.813 176.117 -0.031 0.000 1.133 31 I CA 1.124 62.384 61.300 -0.066 0.000 1.413 31 I CB 0.052 37.801 38.000 -0.420 0.000 1.073 31 I HN 0.175 nan 8.210 nan 0.000 0.424 32 K N 0.725 121.127 120.400 0.004 0.000 2.432 32 K HA 0.106 4.426 4.320 -0.000 0.000 0.196 32 K C 1.300 177.914 176.600 0.022 0.000 1.038 32 K CA 0.939 57.227 56.287 0.002 0.000 0.986 32 K CB -0.274 32.228 32.500 0.002 0.000 0.782 32 K HN 0.528 nan 8.250 nan 0.000 0.485 33 G N 2.362 111.191 108.800 0.048 0.000 2.141 33 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.231 33 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.231 33 G C -0.185 174.728 174.900 0.021 0.000 0.984 33 G CA 0.438 45.561 45.100 0.037 0.000 0.660 33 G HN 0.457 nan 8.290 nan 0.000 0.525 34 K N 0.212 120.626 120.400 0.025 0.000 2.138 34 K HA 0.681 5.001 4.320 -0.000 0.000 0.263 34 K C -0.079 176.528 176.600 0.012 0.000 0.965 34 K CA -0.904 55.391 56.287 0.014 0.000 0.868 34 K CB 2.062 34.570 32.500 0.013 0.000 1.083 34 K HN 0.132 nan 8.250 nan 0.000 0.443 35 E N 2.788 122.989 120.200 0.002 0.000 2.265 35 E HA 0.074 4.424 4.350 -0.000 0.000 0.272 35 E C -1.178 175.420 176.600 -0.003 0.000 1.067 35 E CA -0.373 56.025 56.400 -0.003 0.000 0.900 35 E CB 0.942 30.638 29.700 -0.007 0.000 1.017 35 E HN 0.431 nan 8.360 nan 0.000 0.431 36 V N 3.397 123.308 119.914 -0.006 0.000 3.158 36 V HA 0.434 4.554 4.120 -0.000 0.000 0.311 36 V C -0.713 175.370 176.094 -0.018 0.000 1.181 36 V CA -0.513 61.781 62.300 -0.010 0.000 1.054 36 V CB 2.838 34.659 31.823 -0.004 0.000 1.085 36 V HN 0.737 nan 8.190 nan 0.000 0.446 37 T N 1.816 116.355 114.554 -0.024 0.000 2.779 37 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 37 T C -0.742 173.936 174.700 -0.037 0.000 0.987 37 T CA -0.202 61.882 62.100 -0.027 0.000 0.966 37 T CB 1.330 70.182 68.868 -0.026 0.000 0.933 37 T HN 0.427 nan 8.240 nan 0.000 0.442 38 V N 5.172 125.070 119.914 -0.027 0.000 2.406 38 V HA 0.228 4.348 4.120 -0.000 0.000 0.272 38 V C -0.060 176.021 176.094 -0.022 0.000 1.043 38 V CA -0.953 61.336 62.300 -0.018 0.000 0.915 38 V CB 0.691 32.529 31.823 0.024 0.000 0.988 38 V HN 0.628 nan 8.190 nan 0.000 0.466 39 L N 4.638 125.825 121.223 -0.060 0.000 2.462 39 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 39 L C 1.479 178.327 176.870 -0.037 0.000 1.166 39 L CA 0.733 55.534 54.840 -0.064 0.000 0.880 39 L CB -0.077 41.917 42.059 -0.108 0.000 1.142 39 L HN 0.775 nan 8.230 nan 0.000 0.473 40 A N 3.414 126.216 122.820 -0.030 0.000 1.865 40 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 40 A C 1.132 178.692 177.584 -0.039 0.000 1.191 40 A CA 1.758 53.776 52.037 -0.031 0.000 0.623 40 A CB -0.583 18.399 19.000 -0.030 0.000 0.826 40 A HN 0.747 nan 8.150 nan 0.000 0.444 41 E N -1.545 118.636 120.200 -0.031 0.000 2.243 41 E HA 0.671 5.021 4.350 -0.000 0.000 0.260 41 E C -0.894 175.708 176.600 0.005 0.000 0.985 41 E CA -0.208 56.184 56.400 -0.015 0.000 0.858 41 E CB 1.539 31.223 29.700 -0.027 0.000 1.210 41 E HN 0.833 nan 8.360 nan 0.000 0.411 42 V N 1.605 121.554 119.914 0.058 0.000 2.737 42 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 42 V C -1.684 174.518 176.094 0.180 0.000 1.163 42 V CA -0.918 61.453 62.300 0.119 0.000 0.925 42 V CB 2.077 33.998 31.823 0.163 0.000 1.037 42 V HN 0.811 nan 8.190 nan 0.000 0.433 43 N N 4.994 123.773 118.700 0.130 0.000 2.501 43 N HA 0.734 5.474 4.740 -0.000 0.000 0.245 43 N C -0.731 174.890 175.510 0.185 0.000 0.974 43 N CA 0.153 53.278 53.050 0.125 0.000 0.941 43 N CB 1.431 39.943 38.487 0.042 0.000 1.122 43 N HN 0.842 nan 8.380 nan 0.000 0.507 44 I N 0.973 121.692 120.570 0.247 0.000 2.468 44 I HA 0.472 4.642 4.170 -0.000 0.000 0.285 44 I C 0.299 176.520 176.117 0.174 0.000 1.039 44 I CA -1.099 60.324 61.300 0.205 0.000 1.074 44 I CB 0.171 38.295 38.000 0.206 0.000 1.228 44 I HN 0.740 nan 8.210 nan 0.000 0.436 45 N N 3.999 122.769 118.700 0.115 0.000 2.708 45 N HA -0.145 4.595 4.740 -0.000 0.000 0.255 45 N C 0.535 176.104 175.510 0.099 0.000 1.046 45 N CA 1.118 54.221 53.050 0.089 0.000 0.715 45 N CB -1.151 37.374 38.487 0.063 0.000 0.895 45 N HN 2.378 nan 8.380 nan 0.000 0.545 46 N N -2.544 116.205 118.700 0.081 0.000 2.696 46 N HA 0.035 4.775 4.740 -0.000 0.000 0.256 46 N C 0.060 175.609 175.510 0.065 0.000 1.031 46 N CA 1.747 54.832 53.050 0.057 0.000 0.730 46 N CB -1.786 36.726 38.487 0.041 0.000 0.894 46 N HN 1.360 nan 8.380 nan 0.000 0.544 47 S N -1.436 114.312 115.700 0.080 0.000 2.588 47 S HA 0.912 5.382 4.470 -0.000 0.000 0.269 47 S C -0.604 173.782 174.600 -0.356 0.000 1.157 47 S CA 0.041 58.233 58.200 -0.014 0.000 0.824 47 S CB 1.651 65.072 63.200 0.368 0.000 1.126 47 S HN 1.492 nan 8.310 nan 0.000 0.464 48 V N 2.531 121.787 119.914 -1.096 0.000 2.577 48 V HA 0.855 4.975 4.120 -0.000 0.000 0.303 48 V C -1.657 173.549 176.094 -1.480 0.000 1.042 48 V CA -0.323 61.401 62.300 -0.960 0.000 0.872 48 V CB 0.868 32.451 31.823 -0.400 0.000 0.998 48 V HN 0.773 nan 8.190 nan 0.000 0.423 49 F N 2.850 122.823 119.950 0.037 0.000 2.629 49 F HA 0.718 5.245 4.527 0.000 0.000 0.316 49 F C -0.031 175.789 175.800 0.033 0.000 1.081 49 F CA -1.038 56.990 58.000 0.047 0.000 0.954 49 F CB 1.783 40.819 39.000 0.059 0.000 1.337 49 F HN 0.289 nan 8.300 nan 0.000 0.474 50 R N 0.659 121.307 120.500 0.246 0.000 2.540 50 R HA 0.411 4.751 4.340 -0.000 0.000 0.287 50 R C -1.027 175.287 176.300 0.024 0.000 0.980 50 R CA -0.512 55.631 56.100 0.071 0.000 0.966 50 R CB 1.060 31.385 30.300 0.042 0.000 1.106 50 R HN 0.679 nan 8.270 nan 0.000 0.480 51 Q N 3.178 122.880 119.800 -0.164 0.000 2.294 51 Q HA 0.159 4.499 4.340 -0.000 0.000 0.257 51 Q C -1.228 174.402 176.000 -0.617 0.000 0.955 51 Q CA 0.072 55.689 55.803 -0.310 0.000 0.936 51 Q CB 1.170 29.764 28.738 -0.239 0.000 1.188 51 Q HN 0.503 nan 8.270 nan 0.000 0.420 52 Y N 1.755 121.789 120.300 -0.444 0.000 2.429 52 Y HA 0.501 5.051 4.550 -0.000 0.000 0.342 52 Y C -0.719 174.980 175.900 -0.335 0.000 1.004 52 Y CA -0.766 57.214 58.100 -0.200 0.000 1.075 52 Y CB 1.353 39.852 38.460 0.065 0.000 1.214 52 Y HN 0.452 nan 8.280 nan 0.000 0.455 53 F N 2.814 123.082 119.950 0.530 0.000 2.561 53 F HA 0.323 4.850 4.527 -0.000 0.000 0.313 53 F C -0.971 174.908 175.800 0.132 0.000 1.126 53 F CA -1.224 56.961 58.000 0.307 0.000 0.918 53 F CB 1.240 40.330 39.000 0.150 0.000 1.199 53 F HN 0.280 nan 8.300 nan 0.000 0.444 54 F N 4.001 123.832 119.950 -0.199 0.000 2.404 54 F HA 0.470 4.997 4.527 0.000 0.000 0.358 54 F C -0.168 175.434 175.800 -0.330 0.000 1.120 54 F CA -0.235 57.309 58.000 -0.760 0.000 1.144 54 F CB 0.393 38.725 39.000 -1.114 0.000 1.133 54 F HN 0.500 nan 8.300 nan 0.000 0.495 55 E N 3.649 123.399 120.200 -0.750 0.000 2.227 55 E HA 0.473 4.823 4.350 -0.000 0.000 0.268 55 E C -0.993 175.233 176.600 -0.622 0.000 0.907 55 E CA -1.074 55.019 56.400 -0.512 0.000 0.786 55 E CB 2.138 31.689 29.700 -0.248 0.000 1.191 55 E HN 0.443 nan 8.360 nan 0.000 0.411 56 T N 2.052 116.353 114.554 -0.423 0.000 2.886 56 T HA 0.483 4.833 4.350 -0.000 0.000 0.292 56 T C -0.601 173.960 174.700 -0.232 0.000 1.012 56 T CA -0.789 61.110 62.100 -0.334 0.000 0.982 56 T CB 1.538 70.234 68.868 -0.285 0.000 1.018 56 T HN 0.266 nan 8.240 nan 0.000 0.451 57 K N 0.461 120.751 120.400 -0.183 0.000 2.495 57 K HA 0.650 4.970 4.320 -0.000 0.000 0.268 57 K C -0.962 175.578 176.600 -0.100 0.000 1.008 57 K CA -0.726 55.476 56.287 -0.140 0.000 0.882 57 K CB 1.823 34.252 32.500 -0.118 0.000 1.443 57 K HN 0.577 nan 8.250 nan 0.000 0.447 58 c N 1.861 120.417 118.600 -0.075 0.000 2.593 58 c HA 0.192 4.762 4.570 -0.000 0.000 0.409 58 c C 1.832 175.902 174.090 -0.034 0.000 1.304 58 c CA -0.244 56.058 56.329 -0.044 0.000 2.007 58 c CB -0.252 42.244 42.510 -0.023 0.000 2.614 58 c HN 0.789 nan 8.230 nan 0.000 0.585 59 R N 1.429 121.915 120.500 -0.024 0.000 2.115 59 R HA 0.141 4.481 4.340 -0.000 0.000 0.226 59 R C 0.563 176.859 176.300 -0.007 0.000 1.100 59 R CA 1.127 57.218 56.100 -0.016 0.000 0.980 59 R CB 0.056 30.351 30.300 -0.008 0.000 0.875 59 R HN 0.846 nan 8.270 nan 0.000 0.445 60 A N -1.273 121.547 122.820 0.000 0.000 2.605 60 A HA 0.247 4.567 4.320 -0.000 0.000 0.294 60 A C 0.230 177.831 177.584 0.028 0.000 1.062 60 A CA -0.505 51.539 52.037 0.012 0.000 0.682 60 A CB 1.252 20.261 19.000 0.015 0.000 1.278 60 A HN -0.042 nan 8.150 nan 0.000 0.410 61 S N 0.521 116.245 115.700 0.040 0.000 2.406 61 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 61 S C 0.476 175.136 174.600 0.100 0.000 1.020 61 S CA 1.374 59.624 58.200 0.083 0.000 0.965 61 S CB -0.345 62.887 63.200 0.055 0.000 0.798 61 S HN 0.614 nan 8.310 nan 0.000 0.488 62 N N 1.575 120.313 118.700 0.062 0.000 2.844 62 N HA 0.231 4.971 4.740 -0.000 0.000 0.268 62 N C -2.429 173.105 175.510 0.041 0.000 1.574 62 N CA -1.149 51.937 53.050 0.060 0.000 0.838 62 N CB 1.691 40.209 38.487 0.051 0.000 1.177 62 N HN 0.315 nan 8.380 nan 0.000 0.495 63 P HA -0.160 nan 4.420 nan 0.000 0.218 63 P C 0.795 178.114 177.300 0.032 0.000 1.152 63 P CA 1.122 64.242 63.100 0.032 0.000 0.857 63 P CB 0.773 32.493 31.700 0.033 0.000 0.787 64 V N -2.203 117.731 119.914 0.033 0.000 3.166 64 V HA 0.450 4.570 4.120 -0.000 0.000 0.317 64 V C 1.974 178.085 176.094 0.029 0.000 1.136 64 V CA 0.286 62.603 62.300 0.028 0.000 1.035 64 V CB 1.359 33.197 31.823 0.026 0.000 1.110 64 V HN -0.033 nan 8.190 nan 0.000 0.450 65 E N 0.263 120.477 120.200 0.023 0.000 2.023 65 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 65 E C 2.320 178.938 176.600 0.031 0.000 1.003 65 E CA 2.173 58.586 56.400 0.023 0.000 0.809 65 E CB -1.031 28.679 29.700 0.016 0.000 0.755 65 E HN 1.042 nan 8.360 nan 0.000 0.449 66 S N -0.963 114.756 115.700 0.032 0.000 2.402 66 S HA 0.219 4.689 4.470 -0.000 0.000 0.233 66 S C 1.648 176.285 174.600 0.062 0.000 1.030 66 S CA 2.307 60.534 58.200 0.044 0.000 1.003 66 S CB -0.293 62.931 63.200 0.040 0.000 0.813 66 S HN 1.737 nan 8.310 nan 0.000 0.477 67 G N -0.135 108.701 108.800 0.060 0.000 2.061 67 G HA2 0.003 3.963 3.960 -0.000 0.000 0.059 67 G HA3 0.003 3.963 3.960 -0.000 0.000 0.059 67 G C -0.436 174.497 174.900 0.055 0.000 1.013 67 G CA -0.336 44.812 45.100 0.080 0.000 1.185 67 G HN 0.778 nan 8.290 nan 0.000 0.410 68 c N 1.297 119.917 118.600 0.034 0.000 2.656 68 c HA 0.710 5.280 4.570 -0.000 0.000 0.391 68 c C 1.032 175.128 174.090 0.009 0.000 1.300 68 c CA -0.313 56.021 56.329 0.007 0.000 2.302 68 c CB 0.494 42.983 42.510 -0.035 0.000 2.655 68 c HN 0.805 nan 8.230 nan 0.000 0.656 69 R N 0.688 121.194 120.500 0.011 0.000 2.340 69 R HA 0.465 4.805 4.340 -0.000 0.000 0.300 69 R C 1.154 177.455 176.300 0.002 0.000 1.069 69 R CA 1.054 57.162 56.100 0.014 0.000 0.984 69 R CB -0.014 30.307 30.300 0.035 0.000 1.003 69 R HN 1.204 nan 8.270 nan 0.000 0.459 70 G N 4.069 112.866 108.800 -0.006 0.000 2.213 70 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.236 70 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.236 70 G C 0.116 175.012 174.900 -0.006 0.000 0.991 70 G CA -0.062 45.030 45.100 -0.014 0.000 0.629 70 G HN 0.468 nan 8.290 nan 0.000 0.517 71 I N 1.646 122.215 120.570 -0.002 0.000 3.060 71 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 71 I C 0.596 176.755 176.117 0.070 0.000 1.190 71 I CA -0.747 60.560 61.300 0.011 0.000 1.363 71 I CB 0.823 38.831 38.000 0.013 0.000 1.396 71 I HN 0.182 nan 8.210 nan 0.000 0.607 72 D N 1.571 122.063 120.400 0.154 0.000 2.638 72 D HA 0.094 4.734 4.640 -0.000 0.000 0.245 72 D C 1.137 177.588 176.300 0.252 0.000 1.176 72 D CA -0.185 53.942 54.000 0.213 0.000 0.996 72 D CB 0.276 41.273 40.800 0.329 0.000 1.012 72 D HN 0.472 nan 8.370 nan 0.000 0.515 73 S N 1.153 116.938 115.700 0.140 0.000 2.500 73 S HA -0.197 4.273 4.470 -0.000 0.000 0.239 73 S C 2.077 176.688 174.600 0.018 0.000 0.989 73 S CA 1.055 59.323 58.200 0.113 0.000 0.951 73 S CB -0.451 62.786 63.200 0.061 0.000 0.759 73 S HN 0.421 nan 8.310 nan 0.000 0.523 74 K N 0.817 121.174 120.400 -0.072 0.000 2.283 74 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 74 K C 1.449 177.807 176.600 -0.403 0.000 1.048 74 K CA 1.600 57.725 56.287 -0.269 0.000 0.948 74 K CB -1.005 31.243 32.500 -0.420 0.000 0.742 74 K HN 0.917 nan 8.250 nan 0.000 0.458 75 H N -4.412 114.626 119.070 -0.053 0.000 3.233 75 H HA 0.334 4.890 4.556 0.000 0.000 0.263 75 H C -0.689 174.348 175.328 -0.485 0.000 1.168 75 H CA -0.593 55.283 56.048 -0.288 0.000 1.159 75 H CB 0.519 30.038 29.762 -0.405 0.000 1.593 75 H HN 0.488 nan 8.280 nan 0.000 0.580 76 W N 0.827 122.177 121.300 0.083 0.000 3.033 76 W HA 0.389 5.049 4.660 -0.000 0.000 0.336 76 W C -0.905 175.637 176.519 0.038 0.000 1.173 76 W CA -0.836 56.544 57.345 0.059 0.000 1.185 76 W CB 1.454 30.943 29.460 0.048 0.000 1.425 76 W HN -0.119 nan 8.180 nan 0.000 0.536 77 N N 1.267 120.209 118.700 0.404 0.000 2.405 77 N HA 0.684 5.424 4.740 -0.000 0.000 0.299 77 N C -1.012 174.632 175.510 0.225 0.000 1.075 77 N CA -0.439 52.763 53.050 0.254 0.000 0.884 77 N CB 1.648 40.260 38.487 0.209 0.000 1.194 77 N HN 0.359 nan 8.380 nan 0.000 0.491 78 S N 0.480 116.280 115.700 0.168 0.000 2.547 78 S HA 0.634 5.104 4.470 -0.000 0.000 0.270 78 S C -1.492 173.183 174.600 0.125 0.000 1.150 78 S CA -0.916 57.317 58.200 0.055 0.000 0.850 78 S CB 1.038 64.225 63.200 -0.021 0.000 1.118 78 S HN 0.634 nan 8.310 nan 0.000 0.461 79 Y N -2.051 118.254 120.300 0.008 0.000 2.689 79 Y HA 0.848 5.398 4.550 0.000 0.000 0.333 79 Y C -0.942 174.951 175.900 -0.011 0.000 1.190 79 Y CA -1.582 56.520 58.100 0.002 0.000 1.063 79 Y CB 0.246 38.710 38.460 0.007 0.000 1.294 79 Y HN 0.835 nan 8.280 nan 0.000 0.466 80 c N 1.208 119.909 118.600 0.169 0.000 2.401 80 c HA 0.829 5.399 4.570 -0.000 0.000 0.365 80 c C 0.227 174.417 174.090 0.166 0.000 1.250 80 c CA -0.046 56.325 56.329 0.070 0.000 2.131 80 c CB 0.723 43.261 42.510 0.046 0.000 2.445 80 c HN 0.824 nan 8.230 nan 0.000 0.550 81 T N 0.471 115.056 114.554 0.052 0.000 2.853 81 T HA 0.460 4.810 4.350 -0.000 0.000 0.311 81 T C -0.804 173.886 174.700 -0.017 0.000 1.307 81 T CA -0.180 61.965 62.100 0.076 0.000 1.019 81 T CB 1.760 70.721 68.868 0.155 0.000 1.264 81 T HN 0.773 nan 8.240 nan 0.000 0.497 82 T N 2.203 116.731 114.554 -0.043 0.000 2.806 82 T HA 0.617 4.967 4.350 -0.000 0.000 0.290 82 T C 0.199 174.767 174.700 -0.220 0.000 0.966 82 T CA -0.197 61.812 62.100 -0.151 0.000 1.060 82 T CB 0.176 68.931 68.868 -0.188 0.000 0.927 82 T HN 0.839 nan 8.240 nan 0.000 0.485 83 T N 2.421 116.819 114.554 -0.260 0.000 2.945 83 T HA 0.656 5.006 4.350 -0.000 0.000 0.286 83 T C -0.576 173.879 174.700 -0.408 0.000 1.025 83 T CA -0.758 61.205 62.100 -0.228 0.000 1.039 83 T CB 1.040 69.853 68.868 -0.091 0.000 1.068 83 T HN 0.735 nan 8.240 nan 0.000 0.497 84 H N -0.531 118.465 119.070 -0.123 0.000 2.693 84 H HA 0.800 5.356 4.556 -0.000 0.000 0.348 84 H C 0.323 175.507 175.328 -0.239 0.000 1.222 84 H CA -0.561 55.367 56.048 -0.201 0.000 1.270 84 H CB 1.905 31.505 29.762 -0.271 0.000 1.798 84 H HN 0.903 nan 8.280 nan 0.000 0.592 85 T N -0.573 113.865 114.554 -0.192 0.000 2.696 85 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 85 T C -1.253 173.165 174.700 -0.469 0.000 1.095 85 T CA -0.839 61.145 62.100 -0.193 0.000 1.026 85 T CB 1.094 69.966 68.868 0.007 0.000 1.390 85 T HN 0.232 nan 8.240 nan 0.000 0.513 86 F N 0.273 120.316 119.950 0.155 0.000 2.551 86 F HA 0.768 5.295 4.527 -0.000 0.000 0.316 86 F C -0.513 175.539 175.800 0.419 0.000 1.089 86 F CA -0.812 57.344 58.000 0.260 0.000 0.915 86 F CB 2.172 41.295 39.000 0.205 0.000 1.186 86 F HN 0.261 nan 8.300 nan 0.000 0.456 87 V N 2.146 122.435 119.914 0.626 0.000 2.971 87 V HA 0.337 4.457 4.120 -0.000 0.000 0.309 87 V C -0.615 175.519 176.094 0.067 0.000 1.130 87 V CA -1.461 61.074 62.300 0.391 0.000 0.964 87 V CB 2.446 34.449 31.823 0.300 0.000 1.029 87 V HN 0.573 nan 8.190 nan 0.000 0.427 88 K N 2.048 122.296 120.400 -0.253 0.000 2.322 88 K HA 0.702 5.022 4.320 -0.000 0.000 0.283 88 K C -0.289 176.450 176.600 0.232 0.000 1.042 88 K CA 0.159 56.230 56.287 -0.360 0.000 0.958 88 K CB 1.052 33.293 32.500 -0.431 0.000 0.984 88 K HN 0.937 nan 8.250 nan 0.000 0.473 89 A N 3.613 126.598 122.820 0.274 0.000 2.539 89 A HA 0.444 4.764 4.320 -0.000 0.000 0.296 89 A C -1.732 175.725 177.584 -0.211 0.000 1.073 89 A CA -0.842 51.358 52.037 0.271 0.000 0.700 89 A CB 1.117 20.300 19.000 0.305 0.000 1.296 89 A HN 0.641 nan 8.150 nan 0.000 0.405 90 L N 2.202 122.997 121.223 -0.714 0.000 2.313 90 L HA 0.609 4.949 4.340 -0.000 0.000 0.282 90 L C 0.714 177.322 176.870 -0.437 0.000 1.092 90 L CA 0.997 55.201 54.840 -1.060 0.000 0.831 90 L CB 0.750 42.058 42.059 -1.252 0.000 1.159 90 L HN 1.037 nan 8.230 nan 0.000 0.442 91 T N 0.206 114.556 114.554 -0.339 0.000 2.645 91 T HA 0.700 5.050 4.350 -0.000 0.000 0.273 91 T C -0.350 174.272 174.700 -0.130 0.000 0.960 91 T CA -0.623 61.377 62.100 -0.167 0.000 1.051 91 T CB 1.760 70.570 68.868 -0.098 0.000 1.366 91 T HN 0.509 nan 8.240 nan 0.000 0.536 92 T N 1.051 115.559 114.554 -0.077 0.000 3.578 92 T HA 0.363 4.713 4.350 -0.000 0.000 0.343 92 T C -1.636 173.045 174.700 -0.032 0.000 1.126 92 T CA -0.458 61.610 62.100 -0.054 0.000 1.092 92 T CB 0.828 69.665 68.868 -0.052 0.000 1.160 92 T HN 0.818 nan 8.240 nan 0.000 0.469 93 D N 3.627 124.014 120.400 -0.022 0.000 2.676 93 D HA 0.317 4.957 4.640 -0.000 0.000 0.239 93 D C 0.934 177.228 176.300 -0.010 0.000 1.213 93 D CA -0.130 53.863 54.000 -0.011 0.000 0.835 93 D CB 0.328 41.126 40.800 -0.004 0.000 1.009 93 D HN 0.639 nan 8.370 nan 0.000 0.479 94 E N -1.452 118.740 120.200 -0.014 0.000 4.798 94 E HA -0.335 4.015 4.350 -0.000 0.000 0.165 94 E C 1.460 178.053 176.600 -0.012 0.000 1.032 94 E CA 3.087 59.480 56.400 -0.013 0.000 2.424 94 E CB -1.308 28.387 29.700 -0.009 0.000 1.697 94 E HN 0.450 nan 8.360 nan 0.000 0.529 95 K N 0.321 120.715 120.400 -0.010 0.000 2.273 95 K HA 0.327 4.647 4.320 -0.000 0.000 0.206 95 K C 1.128 177.722 176.600 -0.010 0.000 1.072 95 K CA 0.909 57.191 56.287 -0.008 0.000 0.953 95 K CB -0.126 32.371 32.500 -0.004 0.000 1.043 95 K HN 0.187 nan 8.250 nan 0.000 0.477 96 Q N 0.693 120.487 119.800 -0.009 0.000 2.293 96 Q HA 0.520 4.860 4.340 -0.000 0.000 0.263 96 Q C -0.872 175.113 176.000 -0.025 0.000 1.002 96 Q CA -0.361 55.436 55.803 -0.009 0.000 0.910 96 Q CB 1.264 30.003 28.738 0.001 0.000 1.185 96 Q HN 0.540 nan 8.270 nan 0.000 0.401 97 A N 3.032 125.834 122.820 -0.030 0.000 2.366 97 A HA 0.683 5.003 4.320 -0.000 0.000 0.322 97 A C -0.844 176.702 177.584 -0.064 0.000 1.397 97 A CA -0.139 51.859 52.037 -0.065 0.000 0.984 97 A CB 0.368 19.331 19.000 -0.061 0.000 1.149 97 A HN 0.693 nan 8.150 nan 0.000 0.540 98 A N 2.076 124.836 122.820 -0.099 0.000 2.539 98 A HA 0.693 5.013 4.320 -0.000 0.000 0.296 98 A C -1.204 176.292 177.584 -0.146 0.000 1.073 98 A CA -0.638 51.371 52.037 -0.047 0.000 0.700 98 A CB 0.625 19.639 19.000 0.023 0.000 1.296 98 A HN 0.748 nan 8.150 nan 0.000 0.405 99 W N 1.044 122.347 121.300 0.006 0.000 2.190 99 W HA 0.620 5.281 4.660 0.000 0.000 0.330 99 W C 0.961 177.467 176.519 -0.022 0.000 1.299 99 W CA 0.802 58.136 57.345 -0.019 0.000 1.215 99 W CB 0.641 30.075 29.460 -0.043 0.000 1.147 99 W HN 0.676 nan 8.180 nan 0.000 0.563 100 R N 1.312 121.896 120.500 0.140 0.000 2.710 100 R HA 0.397 4.737 4.340 -0.000 0.000 0.270 100 R C -1.672 174.663 176.300 0.058 0.000 1.021 100 R CA -1.213 54.956 56.100 0.115 0.000 0.889 100 R CB 1.600 31.954 30.300 0.090 0.000 1.243 100 R HN 0.226 nan 8.270 nan 0.000 0.464 101 F N 3.603 123.640 119.950 0.146 0.000 2.411 101 F HA 0.396 4.923 4.527 0.000 0.000 0.355 101 F C 0.797 176.749 175.800 0.253 0.000 1.117 101 F CA -0.449 57.672 58.000 0.201 0.000 1.139 101 F CB 0.800 39.873 39.000 0.121 0.000 1.120 101 F HN 0.225 nan 8.300 nan 0.000 0.493 102 I N 0.812 121.606 120.570 0.373 0.000 2.863 102 I HA 0.612 4.782 4.170 -0.000 0.000 0.311 102 I C -0.486 175.749 176.117 0.197 0.000 1.026 102 I CA -1.246 60.199 61.300 0.242 0.000 1.077 102 I CB 1.863 39.874 38.000 0.019 0.000 1.262 102 I HN 0.498 nan 8.210 nan 0.000 0.461 103 R N 3.451 123.963 120.500 0.021 0.000 2.308 103 R HA 0.610 4.950 4.340 -0.000 0.000 0.305 103 R C -1.326 174.873 176.300 -0.169 0.000 1.053 103 R CA -0.455 55.492 56.100 -0.254 0.000 0.957 103 R CB 0.887 31.028 30.300 -0.265 0.000 1.022 103 R HN 0.625 nan 8.270 nan 0.000 0.461 104 I N 2.793 123.276 120.570 -0.146 0.000 2.730 104 I HA 0.229 4.399 4.170 -0.000 0.000 0.298 104 I C -0.682 175.411 176.117 -0.039 0.000 1.089 104 I CA -0.991 60.261 61.300 -0.080 0.000 1.041 104 I CB 2.008 39.942 38.000 -0.110 0.000 1.235 104 I HN 0.633 nan 8.210 nan 0.000 0.423 105 D N 2.826 123.165 120.400 -0.102 0.000 2.383 105 D HA 0.162 4.802 4.640 -0.000 0.000 0.252 105 D C 0.810 176.971 176.300 -0.232 0.000 1.166 105 D CA 0.391 54.218 54.000 -0.287 0.000 0.879 105 D CB 1.832 42.476 40.800 -0.261 0.000 1.164 105 D HN 0.573 nan 8.370 nan 0.000 0.462 106 T N -0.319 114.093 114.554 -0.236 0.000 2.975 106 T HA 0.473 4.823 4.350 -0.000 0.000 0.261 106 T C -0.192 174.425 174.700 -0.140 0.000 0.984 106 T CA 0.370 62.379 62.100 -0.151 0.000 0.911 106 T CB 0.319 69.136 68.868 -0.085 0.000 1.127 106 T HN 0.583 nan 8.240 nan 0.000 0.514 107 A N -0.507 122.211 122.820 -0.170 0.000 2.522 107 A HA 0.554 4.874 4.320 -0.000 0.000 0.291 107 A C -1.483 176.024 177.584 -0.129 0.000 1.039 107 A CA -0.644 51.317 52.037 -0.127 0.000 0.643 107 A CB 0.426 19.376 19.000 -0.082 0.000 1.310 107 A HN 0.204 nan 8.150 nan 0.000 0.436 108 c N 2.220 120.764 118.600 -0.093 0.000 2.264 108 c HA 0.733 5.303 4.570 -0.000 0.000 0.322 108 c C -0.081 173.971 174.090 -0.064 0.000 1.210 108 c CA 0.132 56.416 56.329 -0.075 0.000 1.539 108 c CB -1.000 41.474 42.510 -0.060 0.000 2.167 108 c HN 1.558 nan 8.230 nan 0.000 0.463 109 V N 3.946 123.818 119.914 -0.070 0.000 2.815 109 V HA 0.669 4.789 4.120 -0.000 0.000 0.314 109 V C 0.071 176.099 176.094 -0.109 0.000 1.064 109 V CA -0.748 61.503 62.300 -0.081 0.000 0.952 109 V CB 1.046 32.821 31.823 -0.081 0.000 1.020 109 V HN 0.867 nan 8.190 nan 0.000 0.439 110 c N 4.059 122.581 118.600 -0.131 0.000 2.394 110 c HA 0.719 5.289 4.570 -0.000 0.000 0.362 110 c C 0.252 174.176 174.090 -0.276 0.000 1.268 110 c CA 0.015 56.231 56.329 -0.188 0.000 1.828 110 c CB -0.504 41.917 42.510 -0.148 0.000 2.442 110 c HN 0.864 nan 8.230 nan 0.000 0.549 111 V N 7.295 126.928 119.914 -0.469 0.000 2.532 111 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 111 V C -0.092 175.740 176.094 -0.436 0.000 1.041 111 V CA -0.494 61.505 62.300 -0.501 0.000 0.926 111 V CB 1.647 33.075 31.823 -0.659 0.000 0.992 111 V HN 0.727 nan 8.190 nan 0.000 0.457 112 L N 3.791 124.848 121.223 -0.277 0.000 2.334 112 L HA 0.775 5.115 4.340 -0.000 0.000 0.272 112 L C -0.019 176.857 176.870 0.010 0.000 1.020 112 L CA 0.301 55.027 54.840 -0.191 0.000 0.812 112 L CB 2.032 43.865 42.059 -0.376 0.000 1.264 112 L HN 0.822 nan 8.230 nan 0.000 0.439 113 S N 2.415 118.244 115.700 0.216 0.000 2.649 113 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 113 S C -0.654 174.263 174.600 0.529 0.000 1.176 113 S CA -0.957 57.440 58.200 0.328 0.000 0.988 113 S CB 1.503 64.837 63.200 0.223 0.000 1.071 113 S HN 0.565 nan 8.310 nan 0.000 0.478 114 R N 2.195 122.962 120.500 0.445 0.000 2.774 114 R HA 0.422 4.762 4.340 -0.000 0.000 0.269 114 R C 0.003 176.265 176.300 -0.063 0.000 1.068 114 R CA 0.035 56.121 56.100 -0.022 0.000 1.180 114 R CB 0.448 30.677 30.300 -0.117 0.000 1.077 114 R HN 0.829 nan 8.270 nan 0.000 0.513 115 K N 1.465 121.732 120.400 -0.222 0.000 2.464 115 K HA 0.553 4.873 4.320 -0.000 0.000 0.253 115 K C -1.572 174.956 176.600 -0.120 0.000 0.933 115 K CA -0.814 55.410 56.287 -0.105 0.000 0.801 115 K CB 2.103 34.577 32.500 -0.043 0.000 1.271 115 K HN 0.524 nan 8.250 nan 0.000 0.430 116 A N 3.081 125.861 122.820 -0.067 0.000 2.671 116 A HA 0.236 4.556 4.320 -0.000 0.000 0.306 116 A C 0.690 178.251 177.584 -0.038 0.000 1.473 116 A CA -0.245 51.758 52.037 -0.057 0.000 1.155 116 A CB -0.678 18.299 19.000 -0.038 0.000 1.123 116 A HN 0.880 nan 8.150 nan 0.000 0.545 117 T N 0.635 115.171 114.554 -0.031 0.000 3.051 117 T HA 0.635 4.985 4.350 -0.000 0.000 0.356 117 T C 0.439 175.138 174.700 -0.001 0.000 1.204 117 T CA 0.034 62.132 62.100 -0.003 0.000 0.990 117 T CB 0.294 69.210 68.868 0.080 0.000 1.628 117 T HN 0.951 nan 8.240 nan 0.000 0.550 118 R N 0.000 120.507 120.500 0.011 0.000 2.786 118 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 118 R CA 0.000 56.104 56.100 0.007 0.000 0.921 118 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535