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 3oge_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.560 174.600 -0.067 0.000 1.055 4 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 4 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 5 L N 2.233 123.424 121.223 -0.054 0.000 0.716 5 L HA -0.109 4.231 4.340 -0.000 0.000 0.364 5 L C 0.247 177.147 176.870 0.051 0.000 1.004 5 L CA 1.091 55.934 54.840 0.005 0.000 1.221 5 L CB -0.060 42.028 42.059 0.048 0.000 0.360 5 L HN 0.646 nan 8.230 nan 0.000 0.217 6 K N 1.684 122.111 120.400 0.046 0.000 2.645 6 K HA 0.153 4.473 4.320 -0.000 0.000 0.203 6 K C 1.069 177.692 176.600 0.038 0.000 1.653 6 K CA 0.036 56.347 56.287 0.040 0.000 1.138 6 K CB 0.195 32.708 32.500 0.022 0.000 1.515 6 K HN 0.355 nan 8.250 nan 0.000 0.592 7 K N 1.602 122.024 120.400 0.037 0.000 2.137 7 K HA 0.247 4.567 4.320 -0.000 0.000 0.202 7 K C 1.284 177.909 176.600 0.042 0.000 1.052 7 K CA 1.337 57.643 56.287 0.032 0.000 0.961 7 K CB -0.309 32.206 32.500 0.025 0.000 0.741 7 K HN 0.344 nan 8.250 nan 0.000 0.452 8 G N -1.429 107.410 108.800 0.065 0.000 3.075 8 G HA2 0.440 4.400 3.960 -0.000 0.000 0.253 8 G HA3 0.440 4.400 3.960 -0.000 0.000 0.253 8 G C -0.281 174.691 174.900 0.120 0.000 1.353 8 G CA -0.489 44.659 45.100 0.079 0.000 1.051 8 G HN -0.110 nan 8.290 nan 0.000 0.553 9 V N 0.018 119.995 119.914 0.105 0.000 3.398 9 V HA 0.137 4.257 4.120 -0.000 0.000 0.298 9 V C 0.943 176.962 176.094 -0.126 0.000 1.496 9 V CA 0.501 62.828 62.300 0.045 0.000 1.044 9 V CB -1.200 30.574 31.823 -0.080 0.000 0.880 9 V HN 1.192 nan 8.190 nan 0.000 0.443 10 F N -0.768 119.178 119.950 -0.006 0.000 3.109 10 F HA -0.257 4.270 4.527 -0.000 0.000 0.278 10 F C -0.038 175.754 175.800 -0.013 0.000 0.890 10 F CA 0.604 58.601 58.000 -0.005 0.000 0.972 10 F CB -2.064 36.938 39.000 0.004 0.000 1.070 10 F HN 0.101 nan 8.300 nan 0.000 0.578 11 V N 2.680 122.378 119.914 -0.360 0.000 2.488 11 V HA 0.225 4.345 4.120 -0.000 0.000 0.277 11 V C 0.521 176.498 176.094 -0.196 0.000 1.046 11 V CA -0.390 61.698 62.300 -0.352 0.000 0.986 11 V CB 0.466 32.095 31.823 -0.323 0.000 0.989 11 V HN 0.313 nan 8.190 nan 0.000 0.475 12 D N 4.639 124.914 120.400 -0.209 0.000 2.472 12 D HA 0.068 4.708 4.640 -0.000 0.000 0.237 12 D C 0.705 176.826 176.300 -0.299 0.000 1.141 12 D CA 0.336 54.162 54.000 -0.289 0.000 0.875 12 D CB 0.668 41.153 40.800 -0.524 0.000 1.192 12 D HN 0.587 nan 8.370 nan 0.000 0.450 13 D N 0.140 120.403 120.400 -0.229 0.000 2.339 13 D HA -0.064 4.576 4.640 -0.000 0.000 0.217 13 D C 1.072 177.334 176.300 -0.065 0.000 1.050 13 D CA 0.260 54.190 54.000 -0.117 0.000 0.856 13 D CB 0.121 40.896 40.800 -0.041 0.000 0.922 13 D HN 0.613 nan 8.370 nan 0.000 0.518 14 H N -0.769 118.303 119.070 0.003 0.000 2.529 14 H HA 0.157 4.713 4.556 -0.000 0.000 0.277 14 H C 1.279 176.612 175.328 0.008 0.000 1.004 14 H CA -0.332 55.720 56.048 0.008 0.000 1.167 14 H CB 0.605 30.379 29.762 0.020 0.000 1.445 14 H HN 0.018 nan 8.280 nan 0.000 0.554 15 L N 0.131 121.297 121.223 -0.095 0.000 2.433 15 L HA 0.051 4.391 4.340 -0.000 0.000 0.200 15 L C 2.157 178.991 176.870 -0.060 0.000 1.059 15 L CA 0.320 55.128 54.840 -0.053 0.000 0.835 15 L CB -0.633 41.367 42.059 -0.097 0.000 1.076 15 L HN 0.189 nan 8.230 nan 0.000 0.481 16 L N 0.425 121.600 121.223 -0.080 0.000 2.046 16 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 16 L C 2.533 179.375 176.870 -0.048 0.000 1.077 16 L CA 1.571 56.371 54.840 -0.067 0.000 0.747 16 L CB -0.743 41.274 42.059 -0.069 0.000 0.896 16 L HN 0.329 nan 8.230 nan 0.000 0.432 17 E N -0.340 119.843 120.200 -0.029 0.000 2.150 17 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 17 E C 1.937 178.526 176.600 -0.019 0.000 0.985 17 E CA 0.914 57.306 56.400 -0.014 0.000 0.814 17 E CB 0.170 29.877 29.700 0.012 0.000 0.752 17 E HN 0.161 nan 8.360 nan 0.000 0.466 18 K N -0.488 119.902 120.400 -0.016 0.000 2.361 18 K HA 0.048 4.368 4.320 -0.000 0.000 0.196 18 K C 1.115 177.666 176.600 -0.081 0.000 1.039 18 K CA 0.452 56.723 56.287 -0.027 0.000 1.001 18 K CB 0.712 33.216 32.500 0.006 0.000 0.795 18 K HN 0.025 nan 8.250 nan 0.000 0.495 19 V N 0.199 120.051 119.914 -0.104 0.000 3.477 19 V HA 0.144 4.264 4.120 -0.000 0.000 0.297 19 V C 1.264 177.264 176.094 -0.157 0.000 1.433 19 V CA 0.059 62.243 62.300 -0.192 0.000 1.052 19 V CB 0.247 31.950 31.823 -0.200 0.000 0.895 19 V HN 0.117 nan 8.190 nan 0.000 0.438 20 L N 0.839 122.007 121.223 -0.091 0.000 2.477 20 L HA 0.072 4.412 4.340 -0.000 0.000 0.220 20 L C 2.426 179.265 176.870 -0.051 0.000 1.106 20 L CA 1.070 55.874 54.840 -0.060 0.000 0.851 20 L CB 0.122 42.156 42.059 -0.042 0.000 0.994 20 L HN 0.522 nan 8.230 nan 0.000 0.462 21 E N -0.502 119.664 120.200 -0.057 0.000 2.385 21 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 21 E C 1.872 178.440 176.600 -0.053 0.000 1.013 21 E CA 0.322 56.696 56.400 -0.043 0.000 0.866 21 E CB 0.179 29.859 29.700 -0.033 0.000 0.832 21 E HN 0.263 nan 8.360 nan 0.000 0.500 22 L N 1.338 122.501 121.223 -0.099 0.000 2.592 22 L HA 0.162 4.502 4.340 -0.000 0.000 0.227 22 L C 1.350 178.169 176.870 -0.085 0.000 1.127 22 L CA 0.637 55.402 54.840 -0.126 0.000 0.884 22 L CB -0.495 41.400 42.059 -0.274 0.000 1.065 22 L HN 0.254 nan 8.230 nan 0.000 0.457 23 N N 0.300 118.966 118.700 -0.057 0.000 2.398 23 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 23 N C 0.817 176.333 175.510 0.010 0.000 1.122 23 N CA 0.289 53.341 53.050 0.004 0.000 0.866 23 N CB 0.298 38.781 38.487 -0.007 0.000 0.970 23 N HN 0.174 nan 8.380 nan 0.000 0.462 24 A N 0.901 123.720 122.820 -0.002 0.000 2.990 24 A HA 0.281 4.601 4.320 -0.000 0.000 0.282 24 A C 0.469 178.061 177.584 0.012 0.000 1.688 24 A CA -0.242 51.797 52.037 0.003 0.000 1.391 24 A CB -0.627 18.370 19.000 -0.005 0.000 1.112 24 A HN 0.452 nan 8.150 nan 0.000 0.588 25 K N -0.048 120.364 120.400 0.020 0.000 3.615 25 K HA -0.171 4.149 4.320 -0.000 0.000 0.264 25 K C 0.710 177.336 176.600 0.043 0.000 1.090 25 K CA 0.892 57.194 56.287 0.025 0.000 1.058 25 K CB -1.885 30.625 32.500 0.018 0.000 1.304 25 K HN 2.169 nan 8.250 nan 0.000 0.513 26 G N 1.849 110.688 108.800 0.065 0.000 2.546 26 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.285 26 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.285 26 G C 0.010 174.989 174.900 0.131 0.000 1.105 26 G CA 0.632 45.812 45.100 0.133 0.000 1.189 26 G HN 0.291 nan 8.290 nan 0.000 0.534 27 E N 0.682 120.945 120.200 0.105 0.000 4.521 27 E HA 0.353 4.703 4.350 -0.000 0.000 0.562 27 E C 1.964 178.633 176.600 0.115 0.000 1.127 27 E CA 0.205 56.652 56.400 0.078 0.000 3.733 27 E CB 0.226 29.949 29.700 0.038 0.000 1.950 27 E HN 0.369 nan 8.360 nan 0.000 0.434 28 K N 0.056 120.506 120.400 0.082 0.000 2.592 28 K HA 0.044 4.364 4.320 -0.000 0.000 0.241 28 K C 1.300 177.997 176.600 0.162 0.000 1.108 28 K CA 0.854 57.194 56.287 0.090 0.000 1.213 28 K CB -0.194 32.337 32.500 0.052 0.000 1.607 28 K HN 0.386 nan 8.250 nan 0.000 0.509 29 R N -1.221 119.347 120.500 0.113 0.000 2.273 29 R HA 0.194 4.534 4.340 -0.000 0.000 0.117 29 R C 0.412 176.739 176.300 0.045 0.000 0.876 29 R CA -0.156 56.023 56.100 0.132 0.000 2.412 29 R CB -1.069 29.341 30.300 0.183 0.000 1.475 29 R HN 0.222 nan 8.270 nan 0.000 0.504 30 L N 3.171 124.413 121.223 0.031 0.000 2.865 30 L HA 0.149 4.489 4.340 -0.000 0.000 0.283 30 L C -0.485 176.377 176.870 -0.014 0.000 1.101 30 L CA 0.678 55.523 54.840 0.008 0.000 1.061 30 L CB 0.015 42.077 42.059 0.005 0.000 1.437 30 L HN 0.429 nan 8.230 nan 0.000 0.460 31 I N 5.272 125.828 120.570 -0.024 0.000 2.569 31 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 31 I C -1.083 174.998 176.117 -0.060 0.000 1.088 31 I CA -0.796 60.484 61.300 -0.033 0.000 1.047 31 I CB 1.353 39.338 38.000 -0.026 0.000 1.237 31 I HN 0.481 nan 8.210 nan 0.000 0.421 32 K N 5.241 125.583 120.400 -0.097 0.000 2.244 32 K HA 0.558 4.878 4.320 -0.000 0.000 0.260 32 K C -0.817 175.740 176.600 -0.071 0.000 0.951 32 K CA -0.575 55.572 56.287 -0.233 0.000 0.826 32 K CB 2.220 34.394 32.500 -0.543 0.000 1.108 32 K HN 0.560 nan 8.250 nan 0.000 0.433 33 T N 0.870 115.408 114.554 -0.026 0.000 2.883 33 T HA 0.381 4.731 4.350 -0.000 0.000 0.301 33 T C -1.082 173.678 174.700 0.101 0.000 1.158 33 T CA -0.607 61.599 62.100 0.176 0.000 1.007 33 T CB 0.801 69.777 68.868 0.181 0.000 1.186 33 T HN 0.650 nan 8.240 nan 0.000 0.499 34 W N 2.963 124.371 121.300 0.179 0.000 2.616 34 W HA 0.254 4.914 4.660 -0.000 0.000 0.419 34 W C 0.908 177.522 176.519 0.158 0.000 0.835 34 W CA -0.529 56.906 57.345 0.150 0.000 2.483 34 W CB 0.281 29.771 29.460 0.051 0.000 1.289 34 W HN 0.786 nan 8.180 nan 0.000 0.755 35 S N -0.389 115.492 115.700 0.301 0.000 2.489 35 S HA 0.090 4.560 4.470 -0.000 0.000 0.237 35 S C 1.085 175.785 174.600 0.166 0.000 1.220 35 S CA -0.699 57.638 58.200 0.228 0.000 1.231 35 S CB -0.305 62.997 63.200 0.170 0.000 0.900 35 S HN 0.415 nan 8.310 nan 0.000 0.492 36 R N 1.170 121.774 120.500 0.173 0.000 2.343 36 R HA 0.091 4.431 4.340 -0.000 0.000 0.202 36 R C 1.356 177.756 176.300 0.167 0.000 1.023 36 R CA 0.304 56.494 56.100 0.150 0.000 1.084 36 R CB -0.536 29.841 30.300 0.129 0.000 0.956 36 R HN 0.629 nan 8.270 nan 0.000 0.478 37 R N -0.155 120.457 120.500 0.186 0.000 2.225 37 R HA 0.139 4.479 4.340 -0.000 0.000 0.194 37 R C 0.542 177.058 176.300 0.360 0.000 0.957 37 R CA 0.318 56.558 56.100 0.233 0.000 1.042 37 R CB 0.157 30.584 30.300 0.213 0.000 1.004 37 R HN 0.185 nan 8.270 nan 0.000 0.509 38 S N 0.413 116.229 115.700 0.194 0.000 2.693 38 S HA 0.366 4.836 4.470 -0.000 0.000 0.276 38 S C 0.050 174.576 174.600 -0.124 0.000 1.192 38 S CA -0.746 57.426 58.200 -0.046 0.000 0.994 38 S CB 1.584 64.692 63.200 -0.154 0.000 1.012 38 S HN 0.109 nan 8.310 nan 0.000 0.550 39 T N 1.437 115.703 114.554 -0.481 0.000 2.882 39 T HA 0.392 4.742 4.350 -0.000 0.000 0.287 39 T C 0.281 174.890 174.700 -0.153 0.000 1.014 39 T CA -0.460 61.495 62.100 -0.241 0.000 1.049 39 T CB 0.117 68.783 68.868 -0.336 0.000 1.001 39 T HN 0.533 nan 8.240 nan 0.000 0.525 40 I N 2.054 122.583 120.570 -0.068 0.000 2.441 40 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 40 I C 0.028 176.096 176.117 -0.083 0.000 1.049 40 I CA -0.640 60.617 61.300 -0.071 0.000 1.381 40 I CB 0.810 38.774 38.000 -0.060 0.000 1.409 40 I HN 0.242 nan 8.210 nan 0.000 0.523 41 V N 8.268 128.131 119.914 -0.085 0.000 2.498 41 V HA 0.202 4.322 4.120 -0.000 0.000 0.279 41 V C -1.855 174.206 176.094 -0.055 0.000 1.048 41 V CA -1.537 60.719 62.300 -0.073 0.000 0.967 41 V CB 0.677 32.456 31.823 -0.073 0.000 0.988 41 V HN 0.614 nan 8.190 nan 0.000 0.473 42 P HA 0.007 nan 4.420 nan 0.000 0.271 42 P C 0.810 178.094 177.300 -0.028 0.000 1.233 42 P CA 0.285 63.364 63.100 -0.036 0.000 0.795 42 P CB 0.340 32.022 31.700 -0.029 0.000 0.936 43 E N -0.896 119.290 120.200 -0.024 0.000 4.278 43 E HA -0.293 4.057 4.350 -0.000 0.000 0.339 43 E C 0.823 177.424 176.600 0.002 0.000 0.624 43 E CA 0.892 57.285 56.400 -0.012 0.000 1.405 43 E CB -1.354 28.346 29.700 -0.000 0.000 1.797 43 E HN 0.234 nan 8.360 nan 0.000 0.400 44 M N 1.534 121.133 119.600 -0.000 0.000 2.686 44 M HA 0.067 4.547 4.480 -0.000 0.000 0.246 44 M C 0.475 176.746 176.300 -0.048 0.000 1.096 44 M CA 0.816 56.142 55.300 0.044 0.000 1.076 44 M CB 0.029 32.629 32.600 0.001 0.000 1.504 44 M HN 0.264 nan 8.290 nan 0.000 0.524 45 V N -1.116 118.735 119.914 -0.106 0.000 2.644 45 V HA 0.402 4.522 4.120 -0.000 0.000 0.305 45 V C 1.235 177.168 176.094 -0.267 0.000 1.053 45 V CA 0.440 62.633 62.300 -0.178 0.000 1.186 45 V CB -0.532 31.225 31.823 -0.110 0.000 0.895 45 V HN 0.727 nan 8.190 nan 0.000 0.490 46 G N 3.276 111.852 108.800 -0.374 0.000 2.420 46 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.221 46 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.221 46 G C 0.205 174.905 174.900 -0.334 0.000 1.117 46 G CA 0.246 45.142 45.100 -0.340 0.000 0.657 46 G HN 1.149 nan 8.290 nan 0.000 0.512 47 H N 3.295 122.263 119.070 -0.171 0.000 3.232 47 H HA 0.359 4.915 4.556 -0.000 0.000 0.254 47 H C 0.928 176.153 175.328 -0.171 0.000 1.213 47 H CA 0.998 56.971 56.048 -0.125 0.000 1.503 47 H CB -0.392 29.314 29.762 -0.093 0.000 1.563 47 H HN 0.564 nan 8.280 nan 0.000 0.490 48 T N 1.650 116.181 114.554 -0.038 0.000 2.817 48 T HA 0.298 4.648 4.350 -0.000 0.000 0.295 48 T C 0.578 175.265 174.700 -0.022 0.000 0.958 48 T CA -0.738 61.323 62.100 -0.065 0.000 1.157 48 T CB -0.209 68.678 68.868 0.032 0.000 0.898 48 T HN 0.229 nan 8.240 nan 0.000 0.536 49 I N 2.682 123.225 120.570 -0.044 0.000 2.312 49 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 49 I C 0.574 176.692 176.117 0.003 0.000 1.008 49 I CA -1.101 60.187 61.300 -0.020 0.000 1.226 49 I CB 0.958 38.941 38.000 -0.027 0.000 1.371 49 I HN 0.814 nan 8.210 nan 0.000 0.468 50 A N 6.326 129.153 122.820 0.012 0.000 2.366 50 A HA 0.738 5.058 4.320 -0.000 0.000 0.272 50 A C -0.132 177.516 177.584 0.107 0.000 1.135 50 A CA -0.360 51.708 52.037 0.052 0.000 0.804 50 A CB 0.382 19.399 19.000 0.027 0.000 1.064 50 A HN 0.542 nan 8.150 nan 0.000 0.499 51 V N 2.188 122.158 119.914 0.093 0.000 2.715 51 V HA 0.281 4.401 4.120 -0.000 0.000 0.310 51 V C -0.901 175.142 176.094 -0.085 0.000 1.054 51 V CA -0.589 61.739 62.300 0.046 0.000 0.928 51 V CB 1.742 33.594 31.823 0.047 0.000 1.007 51 V HN 0.786 nan 8.190 nan 0.000 0.437 52 Y N 4.389 124.458 120.300 -0.386 0.000 2.383 52 Y HA 0.292 4.842 4.550 -0.000 0.000 0.344 52 Y C 1.541 177.302 175.900 -0.231 0.000 0.986 52 Y CA -0.611 57.148 58.100 -0.568 0.000 1.175 52 Y CB 1.034 38.921 38.460 -0.955 0.000 1.152 52 Y HN 0.766 nan 8.280 nan 0.000 0.511 53 N N 2.739 121.178 118.700 -0.435 0.000 2.280 53 N HA 0.176 4.916 4.740 -0.000 0.000 0.192 53 N C 1.043 176.408 175.510 -0.241 0.000 1.109 53 N CA 0.739 53.647 53.050 -0.236 0.000 0.855 53 N CB 1.020 39.393 38.487 -0.190 0.000 0.974 53 N HN 0.895 nan 8.380 nan 0.000 0.482 54 G N 0.992 109.513 108.800 -0.464 0.000 2.428 54 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.199 54 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.199 54 G C 0.938 175.639 174.900 -0.333 0.000 1.005 54 G CA 0.383 45.360 45.100 -0.204 0.000 0.671 54 G HN 0.395 nan 8.290 nan 0.000 0.485 55 K N 0.516 120.578 120.400 -0.564 0.000 2.266 55 K HA 0.407 4.726 4.320 -0.000 0.000 0.209 55 K C 1.348 177.669 176.600 -0.465 0.000 1.065 55 K CA 1.591 57.669 56.287 -0.348 0.000 0.946 55 K CB 0.010 32.390 32.500 -0.200 0.000 1.069 55 K HN 0.687 nan 8.250 nan 0.000 0.472 56 Q N -1.795 117.612 119.800 -0.655 0.000 3.078 56 Q HA 0.349 4.689 4.340 -0.000 0.000 0.348 56 Q C -0.954 174.735 176.000 -0.519 0.000 0.861 56 Q CA -1.010 54.564 55.803 -0.382 0.000 0.822 56 Q CB 1.053 29.724 28.738 -0.112 0.000 1.395 56 Q HN 0.020 nan 8.270 nan 0.000 0.497 57 H N 0.925 119.943 119.070 -0.085 0.000 2.551 57 H HA 0.365 4.921 4.556 0.000 0.000 0.321 57 H C -0.697 174.592 175.328 -0.064 0.000 1.028 57 H CA -0.453 55.551 56.048 -0.074 0.000 1.215 57 H CB 1.944 31.674 29.762 -0.053 0.000 1.414 57 H HN 0.491 nan 8.280 nan 0.000 0.480 58 V N 2.880 122.807 119.914 0.021 0.000 2.389 58 V HA 0.226 4.346 4.120 -0.000 0.000 0.264 58 V C -2.089 174.035 176.094 0.050 0.000 1.049 58 V CA -1.922 60.392 62.300 0.023 0.000 0.932 58 V CB 1.063 32.887 31.823 0.001 0.000 1.011 58 V HN 0.540 nan 8.190 nan 0.000 0.475 59 P HA 0.048 nan 4.420 nan 0.000 0.277 59 P C 0.308 177.649 177.300 0.068 0.000 1.617 59 P CA 0.230 63.362 63.100 0.054 0.000 0.829 59 P CB 0.210 31.940 31.700 0.050 0.000 1.774 60 V N 1.682 121.635 119.914 0.065 0.000 2.493 60 V HA -0.046 4.074 4.120 -0.000 0.000 0.292 60 V C 0.150 176.288 176.094 0.073 0.000 1.016 60 V CA -0.388 61.962 62.300 0.084 0.000 1.097 60 V CB -0.725 31.155 31.823 0.094 0.000 0.947 60 V HN 0.153 nan 8.190 nan 0.000 0.479 61 Y N 6.333 126.624 120.300 -0.014 0.000 2.511 61 Y HA 0.360 4.910 4.550 -0.000 0.000 0.347 61 Y C 0.086 175.937 175.900 -0.081 0.000 1.257 61 Y CA 0.123 58.202 58.100 -0.035 0.000 1.469 61 Y CB 0.902 39.347 38.460 -0.025 0.000 1.353 61 Y HN 0.700 nan 8.280 nan 0.000 0.617 62 I N 4.243 124.357 120.570 -0.760 0.000 2.466 62 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 62 I C -0.754 175.041 176.117 -0.538 0.000 1.026 62 I CA 0.068 61.050 61.300 -0.529 0.000 1.078 62 I CB 1.737 39.495 38.000 -0.404 0.000 1.249 62 I HN 0.695 nan 8.210 nan 0.000 0.429 63 T N 4.041 118.459 114.554 -0.226 0.000 2.916 63 T HA 0.330 4.680 4.350 -0.000 0.000 0.292 63 T C 0.910 175.574 174.700 -0.060 0.000 1.064 63 T CA -0.115 61.942 62.100 -0.072 0.000 1.011 63 T CB 1.262 70.194 68.868 0.108 0.000 1.152 63 T HN 0.736 nan 8.240 nan 0.000 0.510 64 E N 1.597 121.784 120.200 -0.022 0.000 2.267 64 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 64 E C 1.183 177.792 176.600 0.017 0.000 0.998 64 E CA 1.515 57.908 56.400 -0.012 0.000 0.830 64 E CB -0.377 29.321 29.700 -0.004 0.000 0.751 64 E HN 0.621 nan 8.360 nan 0.000 0.491 65 N N 1.309 120.032 118.700 0.038 0.000 2.137 65 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 65 N C 0.763 176.349 175.510 0.126 0.000 1.017 65 N CA 1.824 54.920 53.050 0.077 0.000 0.859 65 N CB -0.247 38.294 38.487 0.089 0.000 1.002 65 N HN 0.429 nan 8.380 nan 0.000 0.428 66 M N -0.719 118.935 119.600 0.090 0.000 2.101 66 M HA 0.439 4.919 4.480 -0.000 0.000 0.340 66 M C -0.640 175.695 176.300 0.058 0.000 1.057 66 M CA -0.327 55.075 55.300 0.171 0.000 0.984 66 M CB 1.794 34.326 32.600 -0.113 0.000 1.560 66 M HN -0.219 nan 8.290 nan 0.000 0.435 67 V N 2.840 122.809 119.914 0.091 0.000 3.658 67 V HA 0.218 4.338 4.120 -0.000 0.000 0.197 67 V C 2.002 178.078 176.094 -0.029 0.000 1.295 67 V CA 1.138 63.435 62.300 -0.005 0.000 1.298 67 V CB -0.323 31.487 31.823 -0.023 0.000 1.347 67 V HN 0.983 nan 8.190 nan 0.000 0.548 68 G N 0.777 109.508 108.800 -0.115 0.000 2.498 68 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.219 68 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.219 68 G C 0.626 175.472 174.900 -0.091 0.000 1.119 68 G CA 0.500 45.521 45.100 -0.131 0.000 0.766 68 G HN 0.555 nan 8.290 nan 0.000 0.552 69 H N 0.623 119.783 119.070 0.151 0.000 2.690 69 H HA 0.229 4.785 4.556 0.000 0.000 0.365 69 H C 0.372 175.831 175.328 0.217 0.000 1.142 69 H CA -0.006 56.186 56.048 0.240 0.000 1.417 69 H CB 0.833 30.892 29.762 0.496 0.000 1.446 69 H HN 0.038 nan 8.280 nan 0.000 0.599 70 K N 1.566 122.183 120.400 0.362 0.000 2.179 70 K HA 0.191 4.511 4.320 -0.000 0.000 0.238 70 K C 1.490 178.266 176.600 0.292 0.000 1.033 70 K CA -0.717 55.727 56.287 0.261 0.000 0.926 70 K CB 0.583 33.232 32.500 0.248 0.000 1.151 70 K HN 0.472 nan 8.250 nan 0.000 0.492 71 L N 0.990 122.327 121.223 0.190 0.000 2.599 71 L HA 0.052 4.392 4.340 -0.000 0.000 0.230 71 L C 1.606 178.593 176.870 0.194 0.000 1.141 71 L CA 0.513 55.456 54.840 0.171 0.000 0.877 71 L CB -0.278 41.836 42.059 0.091 0.000 1.009 71 L HN 0.806 nan 8.230 nan 0.000 0.447 72 G N -0.877 108.040 108.800 0.194 0.000 2.709 72 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.208 72 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.208 72 G C 1.311 176.265 174.900 0.091 0.000 1.129 72 G CA -0.152 45.028 45.100 0.132 0.000 0.793 72 G HN 0.281 nan 8.290 nan 0.000 0.524 73 E N -0.041 120.217 120.200 0.097 0.000 2.153 73 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 73 E C 0.692 177.136 176.600 -0.261 0.000 0.988 73 E CA 0.611 56.941 56.400 -0.118 0.000 0.811 73 E CB -0.161 29.398 29.700 -0.236 0.000 0.746 73 E HN 0.542 nan 8.360 nan 0.000 0.466 74 F N 0.135 120.080 119.950 -0.008 0.000 2.798 74 F HA 0.312 4.839 4.527 0.000 0.000 0.291 74 F C 0.219 176.010 175.800 -0.015 0.000 1.174 74 F CA -0.374 57.615 58.000 -0.018 0.000 1.392 74 F CB 0.806 39.799 39.000 -0.011 0.000 0.966 74 F HN -0.167 nan 8.300 nan 0.000 0.509 75 A N 1.436 124.303 122.820 0.078 0.000 2.599 75 A HA 0.491 4.811 4.320 -0.000 0.000 0.281 75 A C -2.716 174.858 177.584 -0.018 0.000 1.137 75 A CA -1.444 50.610 52.037 0.028 0.000 0.767 75 A CB 0.411 19.424 19.000 0.021 0.000 1.266 75 A HN -0.071 nan 8.150 nan 0.000 0.420 76 P HA 0.048 nan 4.420 nan 0.000 0.262 76 P C 1.022 178.295 177.300 -0.046 0.000 1.199 76 P CA 0.547 63.623 63.100 -0.041 0.000 0.763 76 P CB 0.802 32.480 31.700 -0.037 0.000 0.790 77 T N 1.296 115.827 114.554 -0.038 0.000 3.035 77 T HA 0.083 4.433 4.350 -0.000 0.000 0.259 77 T C 0.829 175.512 174.700 -0.029 0.000 1.078 77 T CA 0.307 62.385 62.100 -0.038 0.000 1.132 77 T CB 0.187 69.044 68.868 -0.019 0.000 0.900 77 T HN 0.308 nan 8.240 nan 0.000 0.480 78 R N 1.671 122.161 120.500 -0.017 0.000 2.711 78 R HA 0.537 4.877 4.340 -0.000 0.000 0.284 78 R C -0.884 175.424 176.300 0.015 0.000 0.968 78 R CA -0.629 55.471 56.100 0.001 0.000 0.924 78 R CB 1.620 31.928 30.300 0.013 0.000 1.162 78 R HN 0.222 nan 8.270 nan 0.000 0.465 79 T N 0.697 115.272 114.554 0.036 0.000 2.733 79 T HA 0.269 4.619 4.350 -0.000 0.000 0.294 79 T C -0.398 174.405 174.700 0.171 0.000 0.956 79 T CA -0.501 61.638 62.100 0.065 0.000 0.987 79 T CB 0.391 69.284 68.868 0.042 0.000 0.920 79 T HN 0.786 nan 8.240 nan 0.000 0.470 80 Y N 1.229 121.516 120.300 -0.021 0.000 3.967 80 Y HA -0.158 4.392 4.550 0.000 0.000 0.249 80 Y C -0.409 175.480 175.900 -0.019 0.000 1.748 80 Y CA -0.789 57.300 58.100 -0.018 0.000 2.027 80 Y CB -1.389 37.062 38.460 -0.015 0.000 1.699 80 Y HN 0.654 nan 8.280 nan 0.000 0.662 81 R N 1.466 121.899 120.500 -0.112 0.000 2.570 81 R HA 0.684 5.024 4.340 -0.000 0.000 0.277 81 R C 0.887 177.050 176.300 -0.229 0.000 1.039 81 R CA 0.812 56.832 56.100 -0.134 0.000 1.065 81 R CB 0.579 30.827 30.300 -0.087 0.000 0.964 81 R HN 0.753 nan 8.270 nan 0.000 0.428 82 G N 0.000 108.688 108.800 -0.186 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925