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 3kit_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.408 176.300 0.180 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 F N -0.364 119.593 119.950 0.013 0.000 2.131 2 F HA 0.656 5.183 4.527 0.000 0.000 0.225 2 F C -0.905 174.907 175.800 0.020 0.000 1.306 2 F CA 0.740 58.749 58.000 0.016 0.000 1.140 2 F CB 0.295 39.303 39.000 0.014 0.000 2.096 2 F HN 0.818 nan 8.300 nan 0.000 0.125 3 A N 1.313 124.494 122.820 0.601 0.000 2.435 3 A HA 0.012 4.332 4.320 0.000 0.000 0.686 3 A C -1.249 176.512 177.584 0.296 0.000 0.138 3 A CA 0.186 52.414 52.037 0.318 0.000 0.024 3 A CB -1.816 17.285 19.000 0.169 0.000 3.974 3 A HN 0.634 nan 8.150 nan 0.000 0.548 4 I N 3.293 123.995 120.570 0.219 0.000 2.405 4 I HA 0.435 4.605 4.170 0.000 0.000 0.280 4 I C 0.276 176.462 176.117 0.116 0.000 1.027 4 I CA -0.686 60.717 61.300 0.172 0.000 1.161 4 I CB 1.498 39.591 38.000 0.154 0.000 1.300 4 I HN 0.770 nan 8.210 nan 0.000 0.463 5 V N 7.465 127.456 119.914 0.128 0.000 2.539 5 V HA 0.395 4.515 4.120 0.000 0.000 0.292 5 V C -0.164 176.009 176.094 0.132 0.000 1.045 5 V CA -0.399 61.971 62.300 0.116 0.000 0.945 5 V CB 1.839 33.731 31.823 0.115 0.000 0.993 5 V HN 0.715 nan 8.190 nan 0.000 0.464 6 K N 3.895 124.351 120.400 0.094 0.000 2.183 6 K HA 0.622 4.942 4.320 0.000 0.000 0.274 6 K C -0.823 175.849 176.600 0.120 0.000 1.009 6 K CA -0.207 56.130 56.287 0.083 0.000 0.888 6 K CB 1.354 33.878 32.500 0.040 0.000 1.078 6 K HN 0.867 nan 8.250 nan 0.000 0.459 7 T N 1.854 116.510 114.554 0.170 0.000 3.291 7 T HA 0.410 4.760 4.350 0.000 0.000 0.344 7 T C -0.020 174.797 174.700 0.194 0.000 1.293 7 T CA 0.402 62.603 62.100 0.168 0.000 1.108 7 T CB 0.890 69.856 68.868 0.163 0.000 1.231 7 T HN 0.868 nan 8.240 nan 0.000 0.474 8 G N 2.218 111.092 108.800 0.122 0.000 2.160 8 G HA2 0.119 4.079 3.960 0.000 0.000 0.251 8 G HA3 0.119 4.079 3.960 0.000 0.000 0.251 8 G C 1.325 176.279 174.900 0.090 0.000 1.008 8 G CA 1.045 46.211 45.100 0.110 0.000 0.724 8 G HN 2.322 nan 8.290 nan 0.000 0.514 9 G N -1.752 107.088 108.800 0.065 0.000 2.136 9 G HA2 -0.175 3.785 3.960 0.000 0.000 0.242 9 G HA3 -0.175 3.785 3.960 0.000 0.000 0.242 9 G C 0.104 175.010 174.900 0.009 0.000 0.989 9 G CA 1.316 46.437 45.100 0.034 0.000 0.682 9 G HN 1.192 nan 8.290 nan 0.000 0.522 10 K N -0.623 119.783 120.400 0.011 0.000 2.508 10 K HA 0.605 4.925 4.320 0.000 0.000 0.260 10 K C -0.151 176.282 176.600 -0.278 0.000 0.949 10 K CA -0.762 55.441 56.287 -0.140 0.000 0.834 10 K CB 1.691 34.116 32.500 -0.125 0.000 1.365 10 K HN 0.259 nan 8.250 nan 0.000 0.437 11 Q N 0.912 120.408 119.800 -0.507 0.000 2.297 11 Q HA 0.568 4.909 4.340 0.000 0.000 0.268 11 Q C -1.330 174.211 176.000 -0.765 0.000 1.045 11 Q CA -0.957 54.607 55.803 -0.399 0.000 0.861 11 Q CB 1.761 30.398 28.738 -0.169 0.000 1.344 11 Q HN 0.421 nan 8.270 nan 0.000 0.452 12 Y N -0.828 119.495 120.300 0.037 0.000 2.521 12 Y HA 0.287 4.837 4.550 0.000 0.000 0.332 12 Y C -0.813 175.108 175.900 0.035 0.000 1.121 12 Y CA -0.986 57.132 58.100 0.031 0.000 1.037 12 Y CB 1.673 40.148 38.460 0.024 0.000 1.330 12 Y HN 0.504 nan 8.280 nan 0.000 0.452 13 R N 2.901 123.501 120.500 0.165 0.000 2.408 13 R HA 0.565 4.905 4.340 0.000 0.000 0.308 13 R C -1.303 175.006 176.300 0.017 0.000 1.210 13 R CA -0.423 55.723 56.100 0.077 0.000 1.115 13 R CB -0.173 30.130 30.300 0.004 0.000 1.127 13 R HN 0.532 nan 8.270 nan 0.000 0.523 14 V N 0.410 120.348 119.914 0.039 0.000 2.644 14 V HA 0.528 4.648 4.120 0.000 0.000 0.295 14 V C 0.123 176.194 176.094 -0.039 0.000 1.053 14 V CA -0.677 61.624 62.300 0.002 0.000 0.987 14 V CB 1.578 33.416 31.823 0.025 0.000 1.006 14 V HN 0.729 nan 8.190 nan 0.000 0.472 15 E N 2.546 122.713 120.200 -0.055 0.000 2.428 15 E HA 0.437 4.787 4.350 0.000 0.000 0.259 15 E C -2.142 174.439 176.600 -0.031 0.000 0.930 15 E CA -1.926 54.438 56.400 -0.059 0.000 0.823 15 E CB 1.911 31.551 29.700 -0.100 0.000 1.403 15 E HN 0.471 nan 8.360 nan 0.000 0.415 16 P HA -0.240 nan 4.420 nan 0.000 0.233 16 P C -0.108 177.181 177.300 -0.019 0.000 0.801 16 P CA 1.392 64.483 63.100 -0.015 0.000 1.108 16 P CB -0.087 31.604 31.700 -0.015 0.000 0.711 17 G N -1.742 107.045 108.800 -0.022 0.000 2.557 17 G HA2 0.537 4.497 3.960 0.000 0.000 0.310 17 G HA3 0.537 4.497 3.960 0.000 0.000 0.310 17 G C -0.341 174.541 174.900 -0.029 0.000 1.328 17 G CA -0.329 44.756 45.100 -0.025 0.000 0.945 17 G HN 0.356 nan 8.290 nan 0.000 0.494 18 L N 0.819 122.022 121.223 -0.034 0.000 1.350 18 L HA 0.556 4.896 4.340 0.000 0.000 0.067 18 L C -0.007 176.837 176.870 -0.043 0.000 1.551 18 L CA 0.217 55.036 54.840 -0.035 0.000 1.091 18 L CB -1.315 40.723 42.059 -0.034 0.000 2.173 18 L HN 0.694 nan 8.230 nan 0.000 0.434 19 K N 0.440 120.809 120.400 -0.051 0.000 2.753 19 K HA -0.134 4.186 4.320 0.000 0.000 0.587 19 K C -0.533 176.024 176.600 -0.072 0.000 2.563 19 K CA 1.587 57.829 56.287 -0.075 0.000 1.985 19 K CB -0.199 32.249 32.500 -0.087 0.000 2.589 19 K HN 0.481 nan 8.250 nan 0.000 0.348 20 L N 1.219 122.380 121.223 -0.105 0.000 2.867 20 L HA 0.643 4.984 4.340 0.000 0.000 0.235 20 L C 0.138 176.959 176.870 -0.081 0.000 2.007 20 L CA -0.141 54.657 54.840 -0.069 0.000 2.313 20 L CB -0.059 41.962 42.059 -0.063 0.000 2.475 20 L HN 0.742 nan 8.230 nan 0.000 0.585 21 R N -0.719 119.765 120.500 -0.026 0.000 2.691 21 R HA 0.709 5.049 4.340 0.000 0.000 0.259 21 R C -0.724 175.534 176.300 -0.069 0.000 1.048 21 R CA -0.408 55.719 56.100 0.045 0.000 1.086 21 R CB 0.775 31.285 30.300 0.351 0.000 1.166 21 R HN 0.331 nan 8.270 nan 0.000 0.526 22 V N -2.882 117.033 119.914 0.000 0.000 4.337 22 V HA 0.290 4.410 4.120 0.000 0.000 0.689 22 V C -0.939 175.197 176.094 0.069 0.000 2.062 22 V CA -0.905 61.385 62.300 -0.015 0.000 2.964 22 V CB -0.752 31.003 31.823 -0.114 0.000 1.062 22 V HN 0.689 nan 8.190 nan 0.000 0.630 23 E N 0.311 120.579 120.200 0.112 0.000 8.389 23 E HA -0.107 4.243 4.350 0.000 0.000 0.468 23 E C -0.440 176.196 176.600 0.060 0.000 0.993 23 E CA 0.105 56.564 56.400 0.098 0.000 1.743 23 E CB -0.084 29.666 29.700 0.084 0.000 0.996 23 E HN 0.450 nan 8.360 nan 0.000 0.262 24 K N 1.219 121.630 120.400 0.018 0.000 2.511 24 K HA 0.125 4.445 4.320 0.000 0.000 0.280 24 K C 0.409 176.980 176.600 -0.049 0.000 1.008 24 K CA 0.358 56.594 56.287 -0.084 0.000 1.050 24 K CB 0.051 32.475 32.500 -0.126 0.000 0.889 24 K HN 0.308 nan 8.250 nan 0.000 0.484 25 L N 2.637 123.831 121.223 -0.048 0.000 2.349 25 L HA 0.120 4.460 4.340 0.000 0.000 0.278 25 L C 0.033 176.910 176.870 0.011 0.000 0.996 25 L CA -0.859 53.994 54.840 0.023 0.000 0.825 25 L CB 1.673 43.781 42.059 0.082 0.000 1.243 25 L HN 0.491 nan 8.230 nan 0.000 0.412 26 D N 3.920 124.320 120.400 -0.001 0.000 2.482 26 D HA 0.353 4.993 4.640 0.000 0.000 0.244 26 D C -0.404 175.923 176.300 0.045 0.000 1.242 26 D CA 0.424 54.427 54.000 0.004 0.000 1.097 26 D CB 0.298 41.097 40.800 -0.001 0.000 1.109 26 D HN 0.522 nan 8.370 nan 0.000 0.510 27 A N 3.637 126.518 122.820 0.101 0.000 2.497 27 A HA 0.265 4.585 4.320 0.000 0.000 0.280 27 A C 0.184 177.838 177.584 0.118 0.000 1.065 27 A CA -0.828 51.264 52.037 0.090 0.000 0.781 27 A CB 0.820 19.861 19.000 0.068 0.000 1.289 27 A HN 0.319 nan 8.150 nan 0.000 0.415 28 E N 3.412 123.653 120.200 0.068 0.000 2.721 28 E HA -0.143 4.207 4.350 0.000 0.000 0.284 28 E C -1.051 175.527 176.600 -0.037 0.000 1.053 28 E CA 0.117 56.540 56.400 0.038 0.000 1.015 28 E CB 0.576 30.283 29.700 0.011 0.000 1.051 28 E HN 0.548 nan 8.360 nan 0.000 0.465 29 P HA -0.234 nan 4.420 nan 0.000 0.209 29 P C 1.058 178.265 177.300 -0.155 0.000 1.167 29 P CA 2.185 65.185 63.100 -0.167 0.000 0.941 29 P CB -0.060 31.582 31.700 -0.097 0.000 0.787 30 G N -1.430 107.315 108.800 -0.093 0.000 3.088 30 G HA2 0.367 4.327 3.960 0.000 0.000 0.217 30 G HA3 0.367 4.327 3.960 0.000 0.000 0.217 30 G C 0.848 175.712 174.900 -0.059 0.000 1.159 30 G CA 0.477 45.530 45.100 -0.079 0.000 0.760 30 G HN 0.593 nan 8.290 nan 0.000 0.550 31 A N -0.012 122.779 122.820 -0.048 0.000 2.297 31 A HA 0.561 4.881 4.320 0.000 0.000 0.279 31 A C 0.491 178.056 177.584 -0.032 0.000 1.219 31 A CA 0.507 52.526 52.037 -0.031 0.000 0.827 31 A CB -0.017 18.973 19.000 -0.018 0.000 1.129 31 A HN 0.178 nan 8.150 nan 0.000 0.511 32 T N -0.768 113.774 114.554 -0.020 0.000 2.887 32 T HA 0.578 4.928 4.350 0.000 0.000 0.288 32 T C -0.827 173.869 174.700 -0.008 0.000 1.021 32 T CA 0.013 62.103 62.100 -0.017 0.000 1.000 32 T CB 1.346 70.206 68.868 -0.013 0.000 1.034 32 T HN 1.280 nan 8.240 nan 0.000 0.467 33 V N 0.533 120.444 119.914 -0.006 0.000 2.760 33 V HA 0.657 4.777 4.120 0.000 0.000 0.309 33 V C -0.584 175.512 176.094 0.004 0.000 1.077 33 V CA -1.083 61.218 62.300 0.002 0.000 0.910 33 V CB 1.884 33.712 31.823 0.007 0.000 1.008 33 V HN 0.911 nan 8.190 nan 0.000 0.424 34 E N 3.623 123.828 120.200 0.009 0.000 2.174 34 E HA 0.406 4.756 4.350 0.000 0.000 0.282 34 E C -1.007 175.605 176.600 0.019 0.000 0.992 34 E CA -0.885 55.522 56.400 0.012 0.000 0.803 34 E CB 1.481 31.188 29.700 0.012 0.000 1.090 34 E HN 0.668 nan 8.360 nan 0.000 0.396 35 L N 8.372 129.609 121.223 0.024 0.000 2.466 35 L HA 0.156 4.497 4.340 0.000 0.000 0.248 35 L C -1.486 175.405 176.870 0.034 0.000 1.240 35 L CA -1.780 53.080 54.840 0.034 0.000 1.180 35 L CB 0.010 42.095 42.059 0.043 0.000 1.413 35 L HN 0.579 nan 8.230 nan 0.000 0.406 36 P HA -0.160 nan 4.420 nan 0.000 0.218 36 P C 0.608 177.925 177.300 0.029 0.000 1.146 36 P CA 0.899 64.014 63.100 0.025 0.000 0.820 36 P CB -0.066 31.646 31.700 0.021 0.000 0.778 37 V N -0.538 119.397 119.914 0.035 0.000 2.479 37 V HA 0.370 4.490 4.120 0.000 0.000 0.281 37 V C 0.178 176.299 176.094 0.045 0.000 1.031 37 V CA -0.205 62.118 62.300 0.039 0.000 1.038 37 V CB -0.207 31.643 31.823 0.046 0.000 0.981 37 V HN -0.012 nan 8.190 nan 0.000 0.478 38 L N 5.753 127.000 121.223 0.040 0.000 2.592 38 L HA 0.631 4.971 4.340 0.000 0.000 0.258 38 L C -1.791 175.100 176.870 0.035 0.000 0.926 38 L CA -0.470 54.397 54.840 0.045 0.000 0.885 38 L CB 2.047 44.133 42.059 0.045 0.000 1.380 38 L HN 0.574 nan 8.230 nan 0.000 0.415 39 L N 5.949 127.197 121.223 0.040 0.000 2.464 39 L HA 0.687 5.027 4.340 0.000 0.000 0.266 39 L C -0.609 176.275 176.870 0.023 0.000 0.965 39 L CA -0.857 53.997 54.840 0.024 0.000 0.833 39 L CB 1.481 43.550 42.059 0.017 0.000 1.296 39 L HN 0.649 nan 8.230 nan 0.000 0.405 40 L N 1.189 122.406 121.223 -0.008 0.000 0.585 40 L HA -0.042 4.298 4.340 0.000 0.000 0.356 40 L C 0.257 177.106 176.870 -0.036 0.000 1.005 40 L CA 0.807 55.614 54.840 -0.055 0.000 1.223 40 L CB -1.213 40.793 42.059 -0.088 0.000 0.025 40 L HN 1.017 nan 8.230 nan 0.000 0.092 41 G N 0.223 108.957 108.800 -0.110 0.000 3.022 41 G HA2 0.634 4.594 3.960 0.000 0.000 0.284 41 G HA3 0.634 4.594 3.960 0.000 0.000 0.284 41 G C 0.693 175.508 174.900 -0.141 0.000 1.375 41 G CA 0.089 45.167 45.100 -0.038 0.000 0.902 41 G HN 1.007 nan 8.290 nan 0.000 0.538 42 G N -1.015 107.809 108.800 0.040 0.000 2.623 42 G HA2 0.211 4.171 3.960 0.000 0.000 0.214 42 G HA3 0.211 4.171 3.960 0.000 0.000 0.214 42 G C 0.365 175.253 174.900 -0.019 0.000 1.138 42 G CA 0.469 45.617 45.100 0.081 0.000 0.794 42 G HN 0.356 nan 8.290 nan 0.000 0.535 43 E N 0.853 121.030 120.200 -0.040 0.000 3.582 43 E HA 0.212 4.562 4.350 0.000 0.000 0.217 43 E C -0.323 176.239 176.600 -0.063 0.000 1.092 43 E CA -0.488 55.889 56.400 -0.038 0.000 1.365 43 E CB 0.035 29.729 29.700 -0.010 0.000 1.278 43 E HN 0.350 nan 8.360 nan 0.000 0.439 44 K N -0.097 120.236 120.400 -0.112 0.000 4.405 44 K HA -0.170 4.150 4.320 0.000 0.000 0.287 44 K C 0.478 177.032 176.600 -0.077 0.000 0.905 44 K CA 0.696 56.918 56.287 -0.108 0.000 0.867 44 K CB -1.575 30.880 32.500 -0.076 0.000 1.652 44 K HN 0.192 nan 8.250 nan 0.000 0.435 45 T N -0.522 113.983 114.554 -0.082 0.000 3.010 45 T HA 0.055 4.405 4.350 0.000 0.000 0.252 45 T C 1.258 175.931 174.700 -0.045 0.000 1.047 45 T CA 0.415 62.486 62.100 -0.048 0.000 1.140 45 T CB 0.187 69.035 68.868 -0.034 0.000 0.885 45 T HN 0.448 nan 8.240 nan 0.000 0.464 46 V N 1.461 121.338 119.914 -0.061 0.000 3.914 46 V HA -0.212 3.908 4.120 0.000 0.000 0.544 46 V C -0.535 175.543 176.094 -0.027 0.000 0.973 46 V CA 1.056 63.327 62.300 -0.048 0.000 2.144 46 V CB -0.049 31.748 31.823 -0.044 0.000 2.448 46 V HN 0.538 nan 8.190 nan 0.000 0.526 47 V N 0.305 120.206 119.914 -0.021 0.000 2.380 47 V HA 0.680 4.800 4.120 0.000 0.000 0.268 47 V C 1.254 177.342 176.094 -0.010 0.000 1.008 47 V CA 0.310 62.604 62.300 -0.011 0.000 0.823 47 V CB 0.228 32.048 31.823 -0.005 0.000 1.053 47 V HN 1.746 nan 8.190 nan 0.000 0.446 48 G N 3.867 112.661 108.800 -0.010 0.000 2.785 48 G HA2 -0.211 3.749 3.960 0.000 0.000 0.225 48 G HA3 -0.211 3.749 3.960 0.000 0.000 0.225 48 G C 0.680 175.576 174.900 -0.006 0.000 1.093 48 G CA 2.096 47.191 45.100 -0.009 0.000 0.740 48 G HN 1.027 nan 8.290 nan 0.000 0.629 49 T N -4.455 110.096 114.554 -0.004 0.000 2.572 49 T HA 0.554 4.904 4.350 0.000 0.000 0.274 49 T C -2.051 172.648 174.700 -0.001 0.000 0.949 49 T CA -0.477 61.622 62.100 -0.003 0.000 1.126 49 T CB 1.006 69.873 68.868 -0.001 0.000 1.478 49 T HN -0.143 nan 8.240 nan 0.000 0.492 50 P HA -0.066 nan 4.420 nan 0.000 0.206 50 P C 0.584 177.887 177.300 0.004 0.000 1.142 50 P CA 0.917 64.019 63.100 0.002 0.000 0.946 50 P CB -0.386 31.317 31.700 0.004 0.000 0.777 51 V N -1.614 118.304 119.914 0.007 0.000 3.513 51 V HA 0.241 4.361 4.120 0.000 0.000 0.297 51 V C 0.459 176.557 176.094 0.007 0.000 1.058 51 V CA -0.615 61.691 62.300 0.010 0.000 1.003 51 V CB 1.453 33.284 31.823 0.013 0.000 1.236 51 V HN -0.135 nan 8.190 nan 0.000 0.436 52 V N 1.094 121.013 119.914 0.009 0.000 2.239 52 V HA 0.297 4.417 4.120 0.000 0.000 0.267 52 V C 0.885 176.983 176.094 0.008 0.000 1.056 52 V CA 0.034 62.338 62.300 0.006 0.000 0.830 52 V CB -0.480 31.347 31.823 0.006 0.000 1.090 52 V HN 0.940 nan 8.190 nan 0.000 0.459 53 E N 4.073 124.276 120.200 0.006 0.000 2.424 53 E HA -0.281 4.069 4.350 0.000 0.000 0.227 53 E C 1.230 177.835 176.600 0.008 0.000 0.859 53 E CA 1.801 58.205 56.400 0.007 0.000 0.971 53 E CB -0.297 29.405 29.700 0.004 0.000 1.027 53 E HN 0.837 nan 8.360 nan 0.000 0.536 54 G N 0.504 109.308 108.800 0.007 0.000 2.734 54 G HA2 0.348 4.308 3.960 0.000 0.000 0.287 54 G HA3 0.348 4.308 3.960 0.000 0.000 0.287 54 G C -0.699 174.207 174.900 0.010 0.000 0.728 54 G CA 0.500 45.605 45.100 0.008 0.000 1.999 54 G HN 0.545 nan 8.290 nan 0.000 0.535 55 A N 1.118 123.945 122.820 0.013 0.000 2.522 55 A HA 0.881 5.201 4.320 0.000 0.000 0.294 55 A C -0.294 177.302 177.584 0.020 0.000 1.001 55 A CA 0.003 52.050 52.037 0.017 0.000 0.642 55 A CB 0.824 19.835 19.000 0.019 0.000 1.326 55 A HN 2.201 nan 8.150 nan 0.000 0.435 56 S N -1.251 114.463 115.700 0.024 0.000 2.714 56 S HA 0.534 5.004 4.470 0.000 0.000 0.284 56 S C -1.421 173.195 174.600 0.028 0.000 1.019 56 S CA -0.051 58.164 58.200 0.026 0.000 0.856 56 S CB 0.401 63.614 63.200 0.021 0.000 1.075 56 S HN 2.327 nan 8.310 nan 0.000 0.455 57 V N 1.998 121.931 119.914 0.031 0.000 2.459 57 V HA 0.761 4.881 4.120 0.000 0.000 0.295 57 V C -0.647 175.458 176.094 0.019 0.000 1.029 57 V CA -0.505 61.811 62.300 0.028 0.000 0.874 57 V CB 1.381 33.226 31.823 0.037 0.000 0.985 57 V HN 0.984 nan 8.190 nan 0.000 0.438 58 V N 7.269 127.190 119.914 0.012 0.000 2.432 58 V HA 0.762 4.882 4.120 0.000 0.000 0.271 58 V C 0.595 176.687 176.094 -0.003 0.000 1.046 58 V CA 0.381 62.684 62.300 0.005 0.000 0.945 58 V CB 0.774 32.599 31.823 0.002 0.000 0.992 58 V HN 1.162 nan 8.190 nan 0.000 0.471 59 A N 4.297 127.112 122.820 -0.008 0.000 2.414 59 A HA 0.751 5.071 4.320 0.000 0.000 0.306 59 A C -0.547 177.021 177.584 -0.026 0.000 1.054 59 A CA -0.694 51.331 52.037 -0.019 0.000 0.724 59 A CB 1.445 20.432 19.000 -0.022 0.000 1.267 59 A HN 0.791 nan 8.150 nan 0.000 0.418 60 E N 1.605 121.783 120.200 -0.037 0.000 2.133 60 E HA 0.414 4.764 4.350 0.000 0.000 0.274 60 E C -0.928 175.632 176.600 -0.067 0.000 0.930 60 E CA -0.556 55.816 56.400 -0.046 0.000 0.770 60 E CB 1.590 31.264 29.700 -0.044 0.000 1.104 60 E HN 0.631 nan 8.360 nan 0.000 0.403 61 V N 7.473 127.340 119.914 -0.079 0.000 2.421 61 V HA -0.009 4.111 4.120 0.000 0.000 0.271 61 V C 0.847 176.847 176.094 -0.157 0.000 1.031 61 V CA -0.112 62.114 62.300 -0.123 0.000 1.032 61 V CB 0.253 31.996 31.823 -0.134 0.000 1.009 61 V HN 0.848 nan 8.190 nan 0.000 0.477 62 L N 6.479 127.606 121.223 -0.160 0.000 2.376 62 L HA 0.364 4.704 4.340 0.000 0.000 0.219 62 L C 1.155 177.903 176.870 -0.203 0.000 1.133 62 L CA 1.564 56.312 54.840 -0.154 0.000 0.816 62 L CB -1.575 40.405 42.059 -0.131 0.000 0.933 62 L HN 1.002 nan 8.230 nan 0.000 0.449 63 G N -2.114 106.504 108.800 -0.304 0.000 2.368 63 G HA2 0.118 4.078 3.960 0.000 0.000 0.302 63 G HA3 0.118 4.078 3.960 0.000 0.000 0.302 63 G C -1.017 173.604 174.900 -0.466 0.000 1.329 63 G CA -0.832 44.033 45.100 -0.391 0.000 0.935 63 G HN 0.050 nan 8.290 nan 0.000 0.590 64 H N -0.785 118.186 119.070 -0.166 0.000 3.065 64 H HA 0.904 5.460 4.556 0.000 0.000 0.279 64 H C 0.765 175.999 175.328 -0.157 0.000 1.594 64 H CA 0.199 56.135 56.048 -0.187 0.000 1.547 64 H CB 1.337 31.058 29.762 -0.067 0.000 1.771 64 H HN 1.765 nan 8.280 nan 0.000 0.871 65 G N -0.434 108.494 108.800 0.213 0.000 2.315 65 G HA2 0.372 4.332 3.960 0.000 0.000 0.294 65 G HA3 0.372 4.332 3.960 0.000 0.000 0.294 65 G C -1.588 173.597 174.900 0.476 0.000 1.300 65 G CA -1.011 44.346 45.100 0.429 0.000 0.843 65 G HN 0.376 nan 8.290 nan 0.000 0.527 66 R N -0.453 120.199 120.500 0.253 0.000 2.513 66 R HA 0.599 4.939 4.340 0.000 0.000 0.301 66 R C 0.639 176.812 176.300 -0.211 0.000 0.968 66 R CA 0.042 56.136 56.100 -0.009 0.000 0.872 66 R CB 1.900 32.190 30.300 -0.017 0.000 1.177 66 R HN 0.920 nan 8.270 nan 0.000 0.444 67 G N 1.713 110.288 108.800 -0.376 0.000 2.636 67 G HA2 0.068 4.028 3.960 0.000 0.000 0.246 67 G HA3 0.068 4.028 3.960 0.000 0.000 0.246 67 G C -0.480 174.297 174.900 -0.205 0.000 1.216 67 G CA -0.387 44.472 45.100 -0.401 0.000 0.854 67 G HN 0.406 nan 8.290 nan 0.000 0.572 68 K N 0.106 120.410 120.400 -0.160 0.000 2.530 68 K HA -0.048 4.272 4.320 0.000 0.000 0.280 68 K C 0.703 177.262 176.600 -0.068 0.000 1.004 68 K CA 0.284 56.518 56.287 -0.088 0.000 1.071 68 K CB 0.298 32.760 32.500 -0.063 0.000 0.876 68 K HN 0.457 nan 8.250 nan 0.000 0.487 69 K N 4.439 124.809 120.400 -0.050 0.000 2.412 69 K HA 0.119 4.439 4.320 0.000 0.000 0.281 69 K C -0.513 176.087 176.600 -0.000 0.000 1.027 69 K CA 0.063 56.331 56.287 -0.031 0.000 0.989 69 K CB 0.278 32.763 32.500 -0.026 0.000 0.935 69 K HN 0.571 nan 8.250 nan 0.000 0.475 70 I N 5.662 126.252 120.570 0.034 0.000 2.441 70 I HA 0.187 4.357 4.170 0.000 0.000 0.295 70 I C -0.510 175.640 176.117 0.056 0.000 0.994 70 I CA -1.021 60.309 61.300 0.049 0.000 1.144 70 I CB 1.531 39.579 38.000 0.080 0.000 1.314 70 I HN 0.492 nan 8.210 nan 0.000 0.445 71 L N 7.037 128.281 121.223 0.034 0.000 2.270 71 L HA 0.259 4.599 4.340 0.000 0.000 0.286 71 L C -0.101 176.786 176.870 0.028 0.000 1.059 71 L CA -0.688 54.169 54.840 0.029 0.000 0.839 71 L CB 0.815 42.883 42.059 0.015 0.000 1.221 71 L HN 0.393 nan 8.230 nan 0.000 0.431 72 V N 1.089 121.023 119.914 0.033 0.000 2.304 72 V HA 0.513 4.633 4.120 0.000 0.000 0.262 72 V C 0.419 176.527 176.094 0.024 0.000 1.061 72 V CA -0.393 61.920 62.300 0.022 0.000 0.872 72 V CB 0.442 32.267 31.823 0.004 0.000 1.077 72 V HN 0.702 nan 8.190 nan 0.000 0.480 73 S N 4.153 119.871 115.700 0.029 0.000 2.549 73 S HA 0.781 5.251 4.470 0.000 0.000 0.297 73 S C -0.588 174.054 174.600 0.069 0.000 1.115 73 S CA -0.932 57.291 58.200 0.037 0.000 1.059 73 S CB 2.055 65.274 63.200 0.033 0.000 1.046 73 S HN 0.782 nan 8.310 nan 0.000 0.506 74 K N 0.898 121.348 120.400 0.084 0.000 2.328 74 K HA 0.687 5.007 4.320 0.000 0.000 0.246 74 K C -1.680 175.056 176.600 0.227 0.000 0.955 74 K CA -0.633 55.748 56.287 0.157 0.000 0.817 74 K CB 1.903 34.518 32.500 0.192 0.000 1.208 74 K HN 0.653 nan 8.250 nan 0.000 0.432 75 F N 1.368 121.395 119.950 0.129 0.000 2.605 75 F HA 0.360 4.887 4.527 0.000 0.000 0.320 75 F C -1.646 174.261 175.800 0.178 0.000 1.159 75 F CA -0.591 57.490 58.000 0.134 0.000 0.999 75 F CB 1.475 40.511 39.000 0.059 0.000 1.258 75 F HN 0.236 nan 8.300 nan 0.000 0.464 76 K N 5.521 125.542 120.400 -0.632 0.000 2.450 76 K HA 0.717 5.037 4.320 0.000 0.000 0.257 76 K C -0.295 175.792 176.600 -0.855 0.000 0.953 76 K CA -0.880 55.104 56.287 -0.505 0.000 0.844 76 K CB 1.892 34.247 32.500 -0.242 0.000 1.103 76 K HN 0.763 nan 8.250 nan 0.000 0.429 77 A N 2.522 125.031 122.820 -0.519 0.000 2.475 77 A HA 0.013 4.333 4.320 0.000 0.000 0.239 77 A C 0.114 177.623 177.584 -0.125 0.000 1.087 77 A CA 0.184 52.110 52.037 -0.185 0.000 0.779 77 A CB -0.136 18.932 19.000 0.113 0.000 1.036 77 A HN 0.897 nan 8.150 nan 0.000 0.506 78 K N -1.327 119.063 120.400 -0.017 0.000 3.034 78 K HA -0.170 4.151 4.320 0.000 0.000 0.255 78 K C 0.129 176.707 176.600 -0.037 0.000 0.903 78 K CA 0.810 57.092 56.287 -0.008 0.000 0.667 78 K CB -1.519 30.984 32.500 0.004 0.000 1.335 78 K HN 0.843 nan 8.250 nan 0.000 0.479 79 V N -0.250 119.624 119.914 -0.066 0.000 3.686 79 V HA -0.034 4.086 4.120 0.000 0.000 0.299 79 V C -0.519 175.563 176.094 -0.018 0.000 1.607 79 V CA 0.011 62.281 62.300 -0.049 0.000 1.172 79 V CB 0.322 32.097 31.823 -0.079 0.000 0.972 79 V HN 0.456 nan 8.190 nan 0.000 0.442 80 Q N 0.169 119.953 119.800 -0.028 0.000 2.451 80 Q HA -0.248 4.092 4.340 0.000 0.000 0.305 80 Q C -0.594 175.420 176.000 0.023 0.000 1.345 80 Q CA 1.306 57.111 55.803 0.002 0.000 0.854 80 Q CB -2.083 26.666 28.738 0.018 0.000 1.162 80 Q HN 0.863 nan 8.270 nan 0.000 0.440 81 Y N 0.104 120.292 120.300 -0.186 0.000 2.388 81 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 81 Y C -0.173 175.642 175.900 -0.141 0.000 0.963 81 Y CA -0.838 57.170 58.100 -0.154 0.000 1.240 81 Y CB 0.763 39.120 38.460 -0.170 0.000 1.118 81 Y HN 0.006 nan 8.280 nan 0.000 0.484 82 R N 4.438 124.665 120.500 -0.456 0.000 2.744 82 R HA 0.681 5.021 4.340 0.000 0.000 0.279 82 R C -1.328 174.718 176.300 -0.424 0.000 0.977 82 R CA -1.016 54.917 56.100 -0.278 0.000 0.906 82 R CB 1.710 31.994 30.300 -0.026 0.000 1.197 82 R HN 0.545 nan 8.270 nan 0.000 0.463 83 R N 1.511 121.850 120.500 -0.268 0.000 2.508 83 R HA 0.309 4.649 4.340 0.000 0.000 0.283 83 R C -1.211 175.047 176.300 -0.070 0.000 1.120 83 R CA -0.772 55.209 56.100 -0.198 0.000 0.958 83 R CB 2.416 32.575 30.300 -0.235 0.000 1.215 83 R HN 0.512 nan 8.270 nan 0.000 0.427 84 K N 2.431 122.803 120.400 -0.046 0.000 2.274 84 K HA 0.360 4.680 4.320 0.000 0.000 0.262 84 K C -0.963 175.635 176.600 -0.003 0.000 0.961 84 K CA -0.610 55.669 56.287 -0.014 0.000 0.833 84 K CB 1.238 33.732 32.500 -0.011 0.000 1.102 84 K HN 0.289 nan 8.250 nan 0.000 0.436 85 K N 2.024 122.432 120.400 0.012 0.000 2.426 85 K HA 0.431 4.751 4.320 0.000 0.000 0.254 85 K C -0.995 175.632 176.600 0.045 0.000 0.936 85 K CA -0.524 55.780 56.287 0.028 0.000 0.801 85 K CB 1.903 34.422 32.500 0.032 0.000 1.139 85 K HN 0.639 nan 8.250 nan 0.000 0.424 86 G N 2.782 111.610 108.800 0.047 0.000 2.319 86 G HA2 0.332 4.292 3.960 0.000 0.000 0.308 86 G HA3 0.332 4.292 3.960 0.000 0.000 0.308 86 G C -1.365 173.589 174.900 0.090 0.000 1.117 86 G CA -0.152 44.978 45.100 0.050 0.000 0.903 86 G HN 0.687 nan 8.290 nan 0.000 0.436 87 H N 1.649 120.713 119.070 -0.008 0.000 2.529 87 H HA 0.627 5.183 4.556 0.000 0.000 0.348 87 H C -0.249 175.068 175.328 -0.018 0.000 1.079 87 H CA -0.838 55.204 56.048 -0.010 0.000 1.198 87 H CB 1.205 30.963 29.762 -0.007 0.000 1.521 87 H HN 0.421 nan 8.280 nan 0.000 0.514 88 R N 4.217 124.343 120.500 -0.622 0.000 2.468 88 R HA 0.185 4.525 4.340 0.000 0.000 0.302 88 R C -0.880 175.091 176.300 -0.549 0.000 1.041 88 R CA -1.025 54.822 56.100 -0.422 0.000 0.899 88 R CB 1.699 31.867 30.300 -0.220 0.000 1.167 88 R HN 0.539 nan 8.270 nan 0.000 0.483 89 Q N 4.316 123.882 119.800 -0.390 0.000 2.296 89 Q HA 0.201 4.541 4.340 0.000 0.000 0.262 89 Q C -2.068 173.867 176.000 -0.108 0.000 0.981 89 Q CA -1.567 54.137 55.803 -0.164 0.000 0.905 89 Q CB 1.277 30.033 28.738 0.031 0.000 1.186 89 Q HN 0.349 nan 8.270 nan 0.000 0.399 90 P HA 0.173 nan 4.420 nan 0.000 0.278 90 P C -1.092 176.326 177.300 0.197 0.000 1.238 90 P CA -0.119 63.026 63.100 0.075 0.000 0.794 90 P CB 0.677 32.399 31.700 0.036 0.000 0.955 91 Y N -1.181 119.122 120.300 0.006 0.000 2.876 91 Y HA 0.831 5.381 4.550 0.000 0.000 0.317 91 Y C -0.997 174.949 175.900 0.076 0.000 1.369 91 Y CA -1.891 56.224 58.100 0.025 0.000 1.101 91 Y CB 0.111 38.581 38.460 0.017 0.000 1.346 91 Y HN 0.491 nan 8.280 nan 0.000 0.505 92 T N -1.380 113.132 114.554 -0.071 0.000 3.237 92 T HA 0.408 4.758 4.350 0.000 0.000 0.319 92 T C -1.306 173.241 174.700 -0.256 0.000 1.037 92 T CA -0.747 61.276 62.100 -0.128 0.000 1.048 92 T CB 1.351 70.321 68.868 0.170 0.000 1.081 92 T HN 0.707 nan 8.240 nan 0.000 0.455 93 E N 2.718 122.689 120.200 -0.380 0.000 2.338 93 E HA 0.512 4.862 4.350 0.000 0.000 0.272 93 E C -0.344 176.152 176.600 -0.174 0.000 1.029 93 E CA -0.500 55.745 56.400 -0.259 0.000 0.872 93 E CB 0.927 30.474 29.700 -0.254 0.000 1.015 93 E HN 0.534 nan 8.360 nan 0.000 0.417 94 L N 3.079 124.224 121.223 -0.130 0.000 2.279 94 L HA 0.603 4.943 4.340 0.000 0.000 0.262 94 L C -0.630 176.190 176.870 -0.084 0.000 1.019 94 L CA -1.074 53.705 54.840 -0.102 0.000 0.823 94 L CB 1.451 43.456 42.059 -0.089 0.000 1.358 94 L HN 0.373 nan 8.230 nan 0.000 0.432 95 L N 2.224 123.407 121.223 -0.067 0.000 2.406 95 L HA 0.454 4.794 4.340 0.000 0.000 0.272 95 L C -0.909 175.936 176.870 -0.042 0.000 0.980 95 L CA -0.767 54.041 54.840 -0.053 0.000 0.831 95 L CB 1.912 43.941 42.059 -0.049 0.000 1.253 95 L HN 0.394 nan 8.230 nan 0.000 0.406 96 I N 5.155 125.703 120.570 -0.036 0.000 2.452 96 I HA 0.108 4.278 4.170 0.000 0.000 0.287 96 I C 1.025 177.131 176.117 -0.019 0.000 1.079 96 I CA 0.080 61.366 61.300 -0.024 0.000 1.387 96 I CB 0.940 38.928 38.000 -0.020 0.000 1.404 96 I HN 0.652 nan 8.210 nan 0.000 0.522 97 K N 5.365 125.757 120.400 -0.014 0.000 2.056 97 K HA 0.077 4.397 4.320 0.000 0.000 0.205 97 K C 0.488 177.086 176.600 -0.005 0.000 1.035 97 K CA 0.964 57.245 56.287 -0.011 0.000 0.955 97 K CB 0.299 32.793 32.500 -0.011 0.000 0.769 97 K HN 0.817 nan 8.250 nan 0.000 0.447 98 E N 0.305 120.505 120.200 0.001 0.000 2.430 98 E HA 0.258 4.608 4.350 0.000 0.000 0.279 98 E C -0.385 176.223 176.600 0.014 0.000 1.003 98 E CA -0.707 55.697 56.400 0.007 0.000 0.801 98 E CB 1.316 31.020 29.700 0.006 0.000 1.313 98 E HN -0.049 nan 8.360 nan 0.000 0.459 99 I N -0.136 120.446 120.570 0.021 0.000 3.004 99 I HA 0.263 4.433 4.170 0.000 0.000 0.328 99 I C -0.014 176.121 176.117 0.029 0.000 1.296 99 I CA -0.877 60.442 61.300 0.031 0.000 1.005 99 I CB -0.701 37.327 38.000 0.046 0.000 1.928 99 I HN 0.606 nan 8.210 nan 0.000 0.545 100 R N 1.332 121.845 120.500 0.022 0.000 2.459 100 R HA 0.583 4.923 4.340 0.000 0.000 0.301 100 R C 0.011 176.323 176.300 0.020 0.000 1.286 100 R CA 0.032 56.143 56.100 0.019 0.000 1.046 100 R CB -0.400 29.908 30.300 0.014 0.000 1.071 100 R HN 0.522 nan 8.270 nan 0.000 0.512 101 G N 0.000 108.813 108.800 0.022 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.113 45.100 0.021 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925