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 3huz_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.551 176.600 -0.082 0.000 0.988 11 K CA 0.000 56.167 56.287 -0.201 0.000 0.838 11 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 12 F N 0.635 120.588 119.950 0.005 0.000 2.371 12 F HA 0.580 5.107 4.527 -0.000 0.000 0.329 12 F C 1.029 176.828 175.800 -0.001 0.000 1.107 12 F CA -1.465 56.540 58.000 0.008 0.000 1.137 12 F CB 0.642 39.654 39.000 0.019 0.000 1.214 12 F HN 0.390 nan 8.300 nan 0.000 0.536 13 R N 1.228 121.917 120.500 0.316 0.000 2.193 13 R HA 0.141 4.481 4.340 -0.000 0.000 0.213 13 R C 0.959 177.346 176.300 0.145 0.000 1.055 13 R CA 0.972 57.181 56.100 0.182 0.000 0.995 13 R CB -0.666 29.689 30.300 0.093 0.000 0.893 13 R HN 0.706 nan 8.270 nan 0.000 0.459 14 V N -0.575 119.396 119.914 0.094 0.000 0.688 14 V HA -0.512 3.608 4.120 -0.000 0.000 0.092 14 V C 0.283 176.349 176.094 -0.047 0.000 0.822 14 V CA 1.902 64.178 62.300 -0.041 0.000 3.107 14 V CB -0.766 31.067 31.823 0.016 0.000 0.215 14 V HN 0.493 nan 8.190 nan 0.000 0.140 15 R N -0.300 120.171 120.500 -0.049 0.000 3.610 15 R HA -0.250 4.090 4.340 -0.000 0.000 0.274 15 R C 0.749 176.993 176.300 -0.093 0.000 1.123 15 R CA 1.297 57.362 56.100 -0.059 0.000 0.747 15 R CB -3.009 27.278 30.300 -0.023 0.000 1.149 15 R HN 0.970 nan 8.270 nan 0.000 0.471 16 N N 1.062 119.662 118.700 -0.167 0.000 2.331 16 N HA -0.093 4.647 4.740 -0.000 0.000 0.180 16 N C 1.577 176.953 175.510 -0.224 0.000 1.019 16 N CA 1.421 54.325 53.050 -0.243 0.000 0.881 16 N CB 0.293 38.452 38.487 -0.548 0.000 0.972 16 N HN 0.649 nan 8.380 nan 0.000 0.435 17 R N 0.136 120.515 120.500 -0.201 0.000 1.841 17 R HA 0.094 4.434 4.340 -0.000 0.000 0.157 17 R C 0.936 177.176 176.300 -0.100 0.000 1.339 17 R CA -0.093 55.912 56.100 -0.157 0.000 1.482 17 R CB -1.106 29.105 30.300 -0.149 0.000 0.808 17 R HN -0.044 nan 8.270 nan 0.000 0.551 18 I N 2.200 122.723 120.570 -0.079 0.000 2.974 18 I HA -0.289 3.881 4.170 -0.000 0.000 0.174 18 I C 0.446 176.537 176.117 -0.044 0.000 0.895 18 I CA 1.558 62.827 61.300 -0.053 0.000 2.589 18 I CB -0.759 37.216 38.000 -0.042 0.000 0.713 18 I HN 0.810 nan 8.210 nan 0.000 0.433 19 K N -0.131 120.240 120.400 -0.048 0.000 2.614 19 K HA 0.099 4.419 4.320 -0.000 0.000 0.192 19 K C 0.234 176.813 176.600 -0.035 0.000 1.398 19 K CA -0.502 55.763 56.287 -0.036 0.000 1.074 19 K CB 0.535 33.014 32.500 -0.035 0.000 1.182 19 K HN -0.017 nan 8.250 nan 0.000 0.604 20 R N 1.201 121.675 120.500 -0.043 0.000 2.351 20 R HA 0.109 4.449 4.340 -0.000 0.000 0.318 20 R C 0.170 176.454 176.300 -0.026 0.000 1.055 20 R CA 0.429 56.506 56.100 -0.039 0.000 0.968 20 R CB 1.027 31.297 30.300 -0.051 0.000 0.974 20 R HN 0.175 nan 8.270 nan 0.000 0.439 21 T N -0.037 114.506 114.554 -0.019 0.000 3.176 21 T HA 0.037 4.387 4.350 -0.000 0.000 0.259 21 T C 1.569 176.264 174.700 -0.008 0.000 0.978 21 T CA 0.495 62.587 62.100 -0.012 0.000 1.050 21 T CB 0.125 68.988 68.868 -0.009 0.000 1.136 21 T HN 0.676 nan 8.240 nan 0.000 0.465 22 G N 2.067 110.864 108.800 -0.005 0.000 2.601 22 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.214 22 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.214 22 G C 0.126 175.027 174.900 0.002 0.000 1.132 22 G CA 0.043 45.143 45.100 0.001 0.000 0.761 22 G HN 0.562 nan 8.290 nan 0.000 0.550 23 R N -2.257 118.240 120.500 -0.004 0.000 1.070 23 R HA -0.126 4.214 4.340 -0.000 0.000 0.423 23 R C -0.363 175.937 176.300 -0.001 0.000 1.363 23 R CA 0.110 56.207 56.100 -0.004 0.000 1.323 23 R CB -0.866 29.433 30.300 -0.001 0.000 3.683 23 R HN 0.323 nan 8.270 nan 0.000 0.499 24 L N -0.330 120.890 121.223 -0.006 0.000 2.878 24 L HA -0.170 4.170 4.340 -0.000 0.000 0.717 24 L C -0.013 176.852 176.870 -0.009 0.000 1.168 24 L CA 1.042 55.881 54.840 -0.002 0.000 1.349 24 L CB -1.196 40.870 42.059 0.011 0.000 2.015 24 L HN 0.712 nan 8.230 nan 0.000 0.935 25 R N 2.104 122.586 120.500 -0.030 0.000 2.401 25 R HA 0.307 4.647 4.340 -0.000 0.000 0.299 25 R C 0.928 177.193 176.300 -0.059 0.000 1.064 25 R CA -0.245 55.818 56.100 -0.062 0.000 1.000 25 R CB 0.773 31.021 30.300 -0.087 0.000 0.973 25 R HN 0.429 nan 8.270 nan 0.000 0.438 26 L N 2.758 123.935 121.223 -0.077 0.000 2.865 26 L HA 0.148 4.488 4.340 -0.000 0.000 0.233 26 L C -0.169 176.590 176.870 -0.185 0.000 1.320 26 L CA -0.100 54.717 54.840 -0.038 0.000 1.225 26 L CB 0.337 42.455 42.059 0.097 0.000 1.542 26 L HN 0.612 nan 8.230 nan 0.000 0.432 27 S N 0.005 115.604 115.700 -0.168 0.000 2.531 27 S HA 0.375 4.845 4.470 -0.000 0.000 0.279 27 S C 0.279 174.849 174.600 -0.050 0.000 1.305 27 S CA -0.639 57.442 58.200 -0.199 0.000 1.058 27 S CB 0.769 63.879 63.200 -0.150 0.000 0.899 27 S HN 0.290 nan 8.310 nan 0.000 0.493 28 V N 4.735 124.641 119.914 -0.013 0.000 3.547 28 V HA 0.686 4.806 4.120 -0.000 0.000 0.289 28 V C -0.354 175.905 176.094 0.275 0.000 1.226 28 V CA -0.915 61.492 62.300 0.180 0.000 0.966 28 V CB 0.714 32.695 31.823 0.264 0.000 1.255 28 V HN 0.878 nan 8.190 nan 0.000 0.466 29 F N 0.878 120.928 119.950 0.166 0.000 2.749 29 F HA 0.522 5.049 4.527 -0.000 0.000 0.339 29 F C -0.611 175.305 175.800 0.194 0.000 1.211 29 F CA -0.984 57.126 58.000 0.183 0.000 1.099 29 F CB 1.247 40.392 39.000 0.241 0.000 1.359 29 F HN 0.403 nan 8.300 nan 0.000 0.549 30 R N 4.447 125.318 120.500 0.618 0.000 2.593 30 R HA 0.248 4.588 4.340 -0.000 0.000 0.282 30 R C -0.648 175.736 176.300 0.140 0.000 1.300 30 R CA 0.049 56.312 56.100 0.272 0.000 1.221 30 R CB 0.455 30.888 30.300 0.221 0.000 1.157 30 R HN 0.515 nan 8.270 nan 0.000 0.555 31 S N 2.453 118.064 115.700 -0.148 0.000 2.632 31 S HA 0.217 4.687 4.470 -0.000 0.000 0.271 31 S C 1.297 175.853 174.600 -0.072 0.000 1.260 31 S CA -0.671 57.392 58.200 -0.229 0.000 1.010 31 S CB 0.713 63.673 63.200 -0.400 0.000 0.965 31 S HN 0.719 nan 8.310 nan 0.000 0.534 32 L N 2.201 123.402 121.223 -0.038 0.000 2.362 32 L HA -0.009 4.331 4.340 -0.000 0.000 0.219 32 L C 1.941 178.810 176.870 -0.003 0.000 1.134 32 L CA 0.869 55.706 54.840 -0.004 0.000 0.807 32 L CB -0.160 41.905 42.059 0.010 0.000 0.927 32 L HN 0.595 nan 8.230 nan 0.000 0.447 33 K N -1.983 118.410 120.400 -0.012 0.000 2.325 33 K HA 0.272 4.592 4.320 -0.000 0.000 0.203 33 K C 0.632 177.365 176.600 0.221 0.000 1.128 33 K CA 0.621 56.967 56.287 0.099 0.000 0.931 33 K CB 0.370 32.937 32.500 0.112 0.000 1.125 33 K HN 0.335 nan 8.250 nan 0.000 0.487 34 H N -1.113 117.819 119.070 -0.230 0.000 3.160 34 H HA 0.549 5.105 4.556 -0.000 0.000 0.297 34 H C -0.764 174.300 175.328 -0.441 0.000 1.605 34 H CA -1.108 54.700 56.048 -0.400 0.000 1.418 34 H CB 2.589 31.930 29.762 -0.703 0.000 1.846 34 H HN -0.135 nan 8.280 nan 0.000 0.754 35 I N 1.469 121.782 120.570 -0.427 0.000 2.608 35 I HA 0.151 4.321 4.170 -0.000 0.000 0.280 35 I C -1.671 174.283 176.117 -0.271 0.000 1.186 35 I CA -0.392 60.761 61.300 -0.245 0.000 1.081 35 I CB 0.409 38.366 38.000 -0.072 0.000 1.272 35 I HN 0.422 nan 8.210 nan 0.000 0.460 36 Y N 5.672 126.028 120.300 0.092 0.000 2.374 36 Y HA 0.799 5.349 4.550 -0.000 0.000 0.322 36 Y C 0.532 176.515 175.900 0.138 0.000 1.275 36 Y CA -0.993 57.175 58.100 0.114 0.000 1.307 36 Y CB 1.449 39.986 38.460 0.128 0.000 1.282 36 Y HN 0.546 nan 8.280 nan 0.000 0.509 37 A N 1.884 124.863 122.820 0.265 0.000 2.768 37 A HA 0.414 4.734 4.320 -0.000 0.000 0.298 37 A C -1.117 176.553 177.584 0.143 0.000 1.159 37 A CA -0.910 51.242 52.037 0.190 0.000 0.783 37 A CB 0.165 19.264 19.000 0.165 0.000 1.333 37 A HN 0.737 nan 8.150 nan 0.000 0.412 38 Q N 1.778 121.650 119.800 0.119 0.000 2.226 38 Q HA 0.767 5.107 4.340 -0.000 0.000 0.256 38 Q C -0.848 175.180 176.000 0.048 0.000 0.962 38 Q CA -0.868 54.982 55.803 0.078 0.000 0.887 38 Q CB 1.777 30.554 28.738 0.065 0.000 1.282 38 Q HN 0.377 nan 8.270 nan 0.000 0.449 39 I N 3.562 124.156 120.570 0.039 0.000 2.330 39 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 39 I C -0.372 175.752 176.117 0.013 0.000 1.001 39 I CA -0.919 60.397 61.300 0.026 0.000 1.193 39 I CB 0.747 38.767 38.000 0.033 0.000 1.345 39 I HN 0.668 nan 8.210 nan 0.000 0.461 40 I N 4.220 124.789 120.570 -0.001 0.000 2.378 40 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 40 I C -0.284 175.827 176.117 -0.010 0.000 0.992 40 I CA -0.766 60.529 61.300 -0.007 0.000 1.154 40 I CB 1.895 39.884 38.000 -0.018 0.000 1.315 40 I HN 0.386 nan 8.210 nan 0.000 0.448 41 D N 5.216 125.613 120.400 -0.006 0.000 2.467 41 D HA 0.266 4.906 4.640 -0.000 0.000 0.220 41 D C -0.304 175.991 176.300 -0.010 0.000 1.103 41 D CA -0.245 53.751 54.000 -0.006 0.000 0.886 41 D CB 0.679 41.478 40.800 -0.001 0.000 1.025 41 D HN 0.429 nan 8.370 nan 0.000 0.514 42 D N 1.706 122.098 120.400 -0.014 0.000 2.372 42 D HA 0.108 4.748 4.640 -0.000 0.000 0.243 42 D C 0.346 176.639 176.300 -0.012 0.000 1.297 42 D CA 0.094 54.084 54.000 -0.016 0.000 0.958 42 D CB 0.357 41.144 40.800 -0.022 0.000 1.114 42 D HN 0.273 nan 8.370 nan 0.000 0.496 43 E N -0.392 119.801 120.200 -0.012 0.000 2.389 43 E HA -0.265 4.085 4.350 -0.000 0.000 0.243 43 E C 0.169 176.765 176.600 -0.008 0.000 1.154 43 E CA 1.008 57.403 56.400 -0.010 0.000 0.723 43 E CB -0.740 28.955 29.700 -0.009 0.000 1.261 43 E HN 0.645 nan 8.360 nan 0.000 0.390 44 K N -2.918 117.477 120.400 -0.008 0.000 1.520 44 K HA -0.036 4.284 4.320 -0.000 0.000 0.095 44 K C 1.110 177.706 176.600 -0.007 0.000 2.416 44 K CA 0.955 57.238 56.287 -0.006 0.000 1.084 44 K CB -0.736 31.761 32.500 -0.004 0.000 2.691 44 K HN 0.263 nan 8.250 nan 0.000 0.366 45 G N 1.264 110.058 108.800 -0.010 0.000 2.328 45 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 45 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 45 G C 0.185 175.079 174.900 -0.009 0.000 1.014 45 G CA 0.615 45.708 45.100 -0.011 0.000 0.620 45 G HN 0.215 nan 8.290 nan 0.000 0.530 46 V N 1.675 121.586 119.914 -0.005 0.000 2.901 46 V HA 0.373 4.493 4.120 -0.000 0.000 0.307 46 V C 0.931 177.024 176.094 -0.000 0.000 1.084 46 V CA 1.218 63.517 62.300 -0.002 0.000 1.184 46 V CB 1.145 32.968 31.823 0.001 0.000 0.941 46 V HN 0.398 nan 8.190 nan 0.000 0.493 47 T N 5.742 120.298 114.554 0.003 0.000 2.772 47 T HA 0.437 4.787 4.350 -0.000 0.000 0.288 47 T C 0.601 175.309 174.700 0.013 0.000 0.994 47 T CA -0.438 61.666 62.100 0.008 0.000 0.951 47 T CB 1.213 70.086 68.868 0.009 0.000 0.933 47 T HN 0.363 nan 8.240 nan 0.000 0.447 48 L N 3.417 124.649 121.223 0.015 0.000 2.418 48 L HA 0.291 4.631 4.340 -0.000 0.000 0.218 48 L C 0.488 177.373 176.870 0.024 0.000 1.125 48 L CA 0.582 55.433 54.840 0.018 0.000 0.835 48 L CB -0.281 41.788 42.059 0.017 0.000 0.953 48 L HN 0.412 nan 8.230 nan 0.000 0.454 49 V N -1.877 118.056 119.914 0.031 0.000 3.204 49 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 49 V C -1.079 175.045 176.094 0.051 0.000 1.328 49 V CA -0.551 61.773 62.300 0.039 0.000 1.035 49 V CB 2.382 34.230 31.823 0.042 0.000 1.095 49 V HN 0.099 nan 8.190 nan 0.000 0.442 50 S N 1.260 116.997 115.700 0.061 0.000 2.446 50 S HA 0.684 5.154 4.470 -0.000 0.000 0.230 50 S C -0.629 174.028 174.600 0.095 0.000 1.051 50 S CA 0.103 58.354 58.200 0.085 0.000 1.113 50 S CB 1.278 64.527 63.200 0.082 0.000 1.184 50 S HN 1.658 nan 8.310 nan 0.000 0.435 51 A N 3.009 125.890 122.820 0.101 0.000 2.880 51 A HA 0.667 4.987 4.320 -0.000 0.000 0.328 51 A C 0.704 178.352 177.584 0.108 0.000 1.440 51 A CA -0.499 51.590 52.037 0.086 0.000 1.068 51 A CB -0.686 18.355 19.000 0.067 0.000 1.163 51 A HN 1.393 nan 8.150 nan 0.000 0.510 52 S N 1.308 117.095 115.700 0.145 0.000 2.572 52 S HA 0.315 4.785 4.470 -0.000 0.000 0.279 52 S C 1.072 175.669 174.600 -0.006 0.000 1.341 52 S CA 0.236 58.550 58.200 0.191 0.000 1.043 52 S CB 1.299 64.727 63.200 0.379 0.000 0.887 52 S HN 0.766 nan 8.310 nan 0.000 0.516 53 S N 1.784 117.356 115.700 -0.213 0.000 2.154 53 S HA 0.013 4.483 4.470 -0.000 0.000 0.154 53 S C 1.743 176.175 174.600 -0.281 0.000 1.392 53 S CA 0.192 58.240 58.200 -0.254 0.000 2.418 53 S CB -0.699 62.294 63.200 -0.345 0.000 0.325 53 S HN 0.667 nan 8.310 nan 0.000 0.348 54 L N 1.525 122.399 121.223 -0.581 0.000 2.263 54 L HA -0.068 4.272 4.340 -0.000 0.000 0.216 54 L C 2.225 178.879 176.870 -0.360 0.000 1.111 54 L CA 1.668 56.054 54.840 -0.757 0.000 0.773 54 L CB -2.150 38.895 42.059 -1.690 0.000 0.906 54 L HN 0.604 nan 8.230 nan 0.000 0.439 55 A N -0.844 121.952 122.820 -0.040 0.000 2.324 55 A HA 0.208 4.527 4.320 -0.000 0.000 0.240 55 A C 1.579 179.203 177.584 0.067 0.000 1.347 55 A CA 0.334 52.465 52.037 0.156 0.000 1.036 55 A CB -0.575 18.642 19.000 0.363 0.000 0.917 55 A HN 0.464 nan 8.150 nan 0.000 0.519 56 L N -3.188 118.024 121.223 -0.019 0.000 4.114 56 L HA 0.275 4.615 4.340 -0.000 0.000 0.398 56 L C 0.223 177.065 176.870 -0.047 0.000 1.159 56 L CA 0.641 55.472 54.840 -0.015 0.000 1.399 56 L CB -0.081 41.975 42.059 -0.005 0.000 1.605 56 L HN 0.426 nan 8.230 nan 0.000 0.629 57 K N -0.805 119.544 120.400 -0.084 0.000 8.034 57 K HA -0.187 4.133 4.320 -0.000 0.000 0.189 57 K C -0.546 175.981 176.600 -0.121 0.000 1.598 57 K CA 0.327 56.561 56.287 -0.089 0.000 0.925 57 K CB -0.940 31.529 32.500 -0.052 0.000 0.369 57 K HN 0.006 nan 8.250 nan 0.000 0.420 58 L N 1.133 122.303 121.223 -0.089 0.000 0.628 58 L HA -0.234 4.105 4.340 -0.000 0.000 0.357 58 L C 0.390 177.203 176.870 -0.094 0.000 1.003 58 L CA 2.192 56.980 54.840 -0.088 0.000 1.222 58 L CB -0.376 41.626 42.059 -0.095 0.000 0.017 58 L HN 0.662 nan 8.230 nan 0.000 0.108 59 K N 1.357 121.712 120.400 -0.075 0.000 2.181 59 K HA 0.113 4.433 4.320 -0.000 0.000 0.248 59 K C 0.871 177.427 176.600 -0.073 0.000 1.089 59 K CA 1.237 57.485 56.287 -0.066 0.000 0.743 59 K CB -0.327 32.140 32.500 -0.056 0.000 1.035 59 K HN 0.869 nan 8.250 nan 0.000 0.546 60 G N -0.278 108.487 108.800 -0.058 0.000 4.658 60 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.279 60 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.279 60 G C 0.324 175.197 174.900 -0.045 0.000 0.997 60 G CA -0.288 44.781 45.100 -0.052 0.000 0.765 60 G HN 0.536 nan 8.290 nan 0.000 0.442 61 N N 0.856 119.527 118.700 -0.049 0.000 2.305 61 N HA 0.039 4.779 4.740 -0.000 0.000 0.179 61 N C 1.313 176.796 175.510 -0.046 0.000 1.019 61 N CA 1.374 54.398 53.050 -0.044 0.000 0.869 61 N CB 0.215 38.675 38.487 -0.045 0.000 1.000 61 N HN 0.376 nan 8.380 nan 0.000 0.431 62 K N -2.168 118.199 120.400 -0.055 0.000 8.942 62 K HA -0.213 4.107 4.320 -0.000 0.000 0.387 62 K C 1.509 178.071 176.600 -0.064 0.000 1.152 62 K CA 1.304 57.558 56.287 -0.056 0.000 1.538 62 K CB -1.937 30.538 32.500 -0.042 0.000 0.566 62 K HN 0.290 nan 8.250 nan 0.000 0.829 63 T N -0.248 114.266 114.554 -0.066 0.000 2.595 63 T HA -0.199 4.151 4.350 -0.000 0.000 0.264 63 T C 1.601 176.253 174.700 -0.080 0.000 1.058 63 T CA 2.039 64.090 62.100 -0.082 0.000 1.166 63 T CB -0.505 68.303 68.868 -0.100 0.000 0.863 63 T HN 0.517 nan 8.240 nan 0.000 0.415 64 E N 0.600 120.757 120.200 -0.073 0.000 2.187 64 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 64 E C 2.148 178.711 176.600 -0.063 0.000 1.004 64 E CA 1.276 57.636 56.400 -0.066 0.000 0.813 64 E CB -0.345 29.321 29.700 -0.056 0.000 0.736 64 E HN 0.447 nan 8.360 nan 0.000 0.468 65 V N 0.982 120.856 119.914 -0.066 0.000 2.233 65 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 65 V C 2.440 178.491 176.094 -0.070 0.000 1.050 65 V CA 1.969 64.226 62.300 -0.072 0.000 1.010 65 V CB -1.077 30.693 31.823 -0.087 0.000 0.637 65 V HN 0.498 nan 8.190 nan 0.000 0.444 66 A N -0.260 122.517 122.820 -0.071 0.000 1.903 66 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 66 A C 2.333 179.888 177.584 -0.047 0.000 1.191 66 A CA 2.386 54.388 52.037 -0.059 0.000 0.638 66 A CB -0.705 18.262 19.000 -0.054 0.000 0.823 66 A HN 0.503 nan 8.150 nan 0.000 0.451 67 R N -0.816 119.650 120.500 -0.057 0.000 2.134 67 R HA -0.264 4.076 4.340 -0.000 0.000 0.248 67 R C 2.423 178.702 176.300 -0.035 0.000 1.143 67 R CA 2.264 58.334 56.100 -0.051 0.000 0.957 67 R CB -0.445 29.821 30.300 -0.056 0.000 0.867 67 R HN 0.781 nan 8.270 nan 0.000 0.441 68 Q N -0.334 119.444 119.800 -0.036 0.000 2.172 68 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 68 Q C 2.145 178.134 176.000 -0.019 0.000 0.964 68 Q CA 0.883 56.670 55.803 -0.028 0.000 0.855 68 Q CB -0.045 28.673 28.738 -0.033 0.000 0.918 68 Q HN 0.172 nan 8.270 nan 0.000 0.444 69 V N 0.759 120.660 119.914 -0.023 0.000 2.594 69 V HA -0.170 3.950 4.120 -0.000 0.000 0.253 69 V C 1.856 177.959 176.094 0.015 0.000 1.069 69 V CA 2.181 64.475 62.300 -0.010 0.000 1.082 69 V CB -0.611 31.201 31.823 -0.019 0.000 0.680 69 V HN 0.490 nan 8.190 nan 0.000 0.469 70 G N -0.232 108.578 108.800 0.016 0.000 2.394 70 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.214 70 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.214 70 G C 1.602 176.518 174.900 0.027 0.000 1.176 70 G CA 0.613 45.733 45.100 0.034 0.000 0.786 70 G HN 0.510 nan 8.290 nan 0.000 0.533 71 R N 0.726 121.233 120.500 0.012 0.000 2.159 71 R HA 0.005 4.345 4.340 -0.000 0.000 0.237 71 R C 2.819 179.127 176.300 0.013 0.000 1.131 71 R CA 0.987 57.093 56.100 0.009 0.000 0.982 71 R CB -0.277 30.023 30.300 -0.000 0.000 0.868 71 R HN 0.374 nan 8.270 nan 0.000 0.453 72 A N 1.389 124.217 122.820 0.014 0.000 1.840 72 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 72 A C 2.126 179.726 177.584 0.028 0.000 1.198 72 A CA 0.716 52.763 52.037 0.017 0.000 0.608 72 A CB -0.628 18.381 19.000 0.014 0.000 0.839 72 A HN 0.226 nan 8.150 nan 0.000 0.443 73 L N -0.508 120.738 121.223 0.038 0.000 1.997 73 L HA -0.323 4.017 4.340 -0.000 0.000 0.216 73 L C 3.027 179.923 176.870 0.045 0.000 1.074 73 L CA 1.797 56.667 54.840 0.051 0.000 0.763 73 L CB -0.572 41.528 42.059 0.070 0.000 0.890 73 L HN 0.490 nan 8.230 nan 0.000 0.434 74 A N -0.470 122.374 122.820 0.041 0.000 1.859 74 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 74 A C 2.020 179.621 177.584 0.028 0.000 1.198 74 A CA 2.116 54.174 52.037 0.035 0.000 0.629 74 A CB -0.709 18.309 19.000 0.029 0.000 0.830 74 A HN 0.562 nan 8.150 nan 0.000 0.446 75 E N -0.249 119.965 120.200 0.023 0.000 2.005 75 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 75 E C 2.073 178.685 176.600 0.021 0.000 1.010 75 E CA 1.370 57.782 56.400 0.019 0.000 0.825 75 E CB -0.294 29.415 29.700 0.015 0.000 0.769 75 E HN 0.477 nan 8.360 nan 0.000 0.456 76 K N 0.336 120.749 120.400 0.023 0.000 2.127 76 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 76 K C 2.086 178.701 176.600 0.026 0.000 1.050 76 K CA 1.517 57.819 56.287 0.024 0.000 0.929 76 K CB -0.355 32.163 32.500 0.029 0.000 0.715 76 K HN 0.135 nan 8.250 nan 0.000 0.457 77 A N 1.184 124.021 122.820 0.029 0.000 1.855 77 A HA -0.029 4.291 4.320 -0.000 0.000 0.213 77 A C 2.317 179.916 177.584 0.025 0.000 1.195 77 A CA 0.662 52.717 52.037 0.030 0.000 0.610 77 A CB -0.574 18.448 19.000 0.037 0.000 0.837 77 A HN 0.121 nan 8.150 nan 0.000 0.444 78 L N -0.023 121.215 121.223 0.024 0.000 2.043 78 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 78 L C 2.796 179.677 176.870 0.017 0.000 1.075 78 L CA 1.518 56.371 54.840 0.021 0.000 0.752 78 L CB -0.385 41.685 42.059 0.019 0.000 0.891 78 L HN 0.401 nan 8.230 nan 0.000 0.432 79 A N -1.410 121.420 122.820 0.016 0.000 2.248 79 A HA -0.031 4.289 4.320 -0.000 0.000 0.210 79 A C 1.618 179.210 177.584 0.014 0.000 1.174 79 A CA 1.021 53.066 52.037 0.014 0.000 0.750 79 A CB -0.352 18.657 19.000 0.013 0.000 0.780 79 A HN 0.324 nan 8.150 nan 0.000 0.478 80 L N -2.675 118.558 121.223 0.016 0.000 2.858 80 L HA 0.374 4.714 4.340 -0.000 0.000 0.251 80 L C 1.698 178.576 176.870 0.015 0.000 1.149 80 L CA 0.921 55.770 54.840 0.015 0.000 0.955 80 L CB 0.043 42.112 42.059 0.017 0.000 1.289 80 L HN 0.493 nan 8.230 nan 0.000 0.542 81 G N -0.373 108.436 108.800 0.015 0.000 2.279 81 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.223 81 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.223 81 G C 0.445 175.354 174.900 0.017 0.000 1.015 81 G CA -0.125 44.983 45.100 0.014 0.000 0.621 81 G HN 0.080 nan 8.290 nan 0.000 0.506 82 I N 2.246 122.828 120.570 0.019 0.000 2.948 82 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 82 I C 1.191 177.323 176.117 0.025 0.000 1.181 82 I CA 1.110 62.424 61.300 0.022 0.000 1.372 82 I CB 0.219 38.235 38.000 0.026 0.000 1.443 82 I HN 0.415 nan 8.210 nan 0.000 0.554 83 K N 5.226 125.640 120.400 0.024 0.000 2.467 83 K HA 0.048 4.368 4.320 -0.000 0.000 0.231 83 K C 0.558 177.176 176.600 0.031 0.000 1.065 83 K CA -0.133 56.170 56.287 0.025 0.000 1.004 83 K CB 0.177 32.689 32.500 0.020 0.000 1.309 83 K HN 0.592 nan 8.250 nan 0.000 0.462 84 Q N 1.492 121.309 119.800 0.028 0.000 2.279 84 Q HA 0.275 4.615 4.340 -0.000 0.000 0.256 84 Q C -0.299 175.722 176.000 0.035 0.000 0.937 84 Q CA -0.421 55.401 55.803 0.032 0.000 0.933 84 Q CB 1.525 30.279 28.738 0.026 0.000 1.189 84 Q HN 0.250 nan 8.270 nan 0.000 0.417 85 V N -0.031 119.911 119.914 0.047 0.000 5.994 85 V HA 1.031 5.151 4.120 -0.000 0.000 0.290 85 V C -0.651 175.477 176.094 0.056 0.000 1.597 85 V CA -0.665 61.663 62.300 0.046 0.000 0.696 85 V CB 0.731 32.586 31.823 0.054 0.000 1.436 85 V HN 1.052 nan 8.190 nan 0.000 0.409 86 A N -0.590 122.271 122.820 0.068 0.000 2.555 86 A HA 0.714 5.034 4.320 -0.000 0.000 0.297 86 A C -1.517 176.137 177.584 0.116 0.000 1.060 86 A CA -0.310 51.777 52.037 0.084 0.000 0.710 86 A CB 1.174 20.196 19.000 0.036 0.000 1.282 86 A HN 1.156 nan 8.150 nan 0.000 0.399 87 F N 2.300 122.279 119.950 0.048 0.000 2.443 87 F HA 0.466 4.993 4.527 -0.000 0.000 0.353 87 F C 0.616 176.450 175.800 0.057 0.000 1.101 87 F CA 0.548 58.600 58.000 0.087 0.000 1.226 87 F CB 0.814 39.907 39.000 0.156 0.000 1.140 87 F HN 0.816 nan 8.300 nan 0.000 0.557 88 D N 2.895 122.742 120.400 -0.922 0.000 3.443 88 D HA 0.333 4.973 4.640 -0.000 0.000 0.199 88 D C -0.599 175.217 176.300 -0.807 0.000 1.137 88 D CA 0.157 53.760 54.000 -0.661 0.000 1.258 88 D CB 0.699 41.245 40.800 -0.424 0.000 1.001 88 D HN 0.432 nan 8.370 nan 0.000 0.320 89 R N -0.387 119.790 120.500 -0.537 0.000 1.234 89 R HA -0.060 4.280 4.340 -0.000 0.000 0.419 89 R C 0.638 176.779 176.300 -0.264 0.000 1.334 89 R CA 0.656 56.601 56.100 -0.259 0.000 1.106 89 R CB -1.541 28.756 30.300 -0.006 0.000 3.296 89 R HN 0.639 nan 8.270 nan 0.000 0.499 90 G N 6.037 114.734 108.800 -0.171 0.000 1.969 90 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.228 90 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.228 90 G C -1.403 173.433 174.900 -0.107 0.000 1.464 90 G CA 0.691 45.681 45.100 -0.183 0.000 1.035 90 G HN 0.508 nan 8.290 nan 0.000 0.390 91 P HA -0.079 nan 4.420 nan 0.000 0.240 91 P C 1.147 178.590 177.300 0.238 0.000 1.186 91 P CA 0.883 63.928 63.100 -0.092 0.000 0.755 91 P CB -0.462 30.989 31.700 -0.415 0.000 0.870 92 Y N 0.801 121.094 120.300 -0.012 0.000 2.331 92 Y HA -0.383 4.167 4.550 -0.000 0.000 0.254 92 Y C 0.957 176.936 175.900 0.131 0.000 1.346 92 Y CA 1.052 59.215 58.100 0.106 0.000 1.037 92 Y CB -2.209 36.365 38.460 0.190 0.000 0.840 92 Y HN 0.071 nan 8.280 nan 0.000 0.528 93 K N -0.058 120.168 120.400 -0.289 0.000 4.405 93 K HA -0.306 4.014 4.320 -0.000 0.000 0.287 93 K C -0.698 175.686 176.600 -0.359 0.000 0.905 93 K CA 1.130 57.191 56.287 -0.377 0.000 0.867 93 K CB -2.338 30.113 32.500 -0.081 0.000 1.652 93 K HN 0.649 nan 8.250 nan 0.000 0.435 94 Y N 3.202 122.983 120.300 -0.865 0.000 2.787 94 Y HA 0.037 4.587 4.550 -0.000 0.000 0.400 94 Y C 0.256 176.089 175.900 -0.112 0.000 1.388 94 Y CA 1.909 59.781 58.100 -0.381 0.000 1.814 94 Y CB -0.186 38.084 38.460 -0.316 0.000 1.241 94 Y HN 0.602 nan 8.280 nan 0.000 0.483 95 H N 3.068 121.936 119.070 -0.335 0.000 3.020 95 H HA 0.459 5.015 4.556 -0.000 0.000 0.303 95 H C 0.355 175.551 175.328 -0.220 0.000 1.332 95 H CA -0.291 55.610 56.048 -0.245 0.000 1.282 95 H CB 0.611 30.296 29.762 -0.127 0.000 1.928 95 H HN 0.733 nan 8.280 nan 0.000 0.519 96 G N 2.649 110.951 108.800 -0.830 0.000 2.574 96 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.301 96 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.301 96 G C 0.252 174.957 174.900 -0.325 0.000 1.166 96 G CA 0.934 45.722 45.100 -0.520 0.000 0.971 96 G HN 1.097 nan 8.290 nan 0.000 0.542 97 R N 0.729 121.108 120.500 -0.201 0.000 2.914 97 R HA 0.262 4.602 4.340 -0.000 0.000 0.219 97 R C 0.880 177.076 176.300 -0.172 0.000 1.842 97 R CA 0.708 56.724 56.100 -0.139 0.000 1.592 97 R CB -1.597 28.669 30.300 -0.056 0.000 0.856 97 R HN 1.175 nan 8.270 nan 0.000 0.518 98 V N 1.886 121.628 119.914 -0.287 0.000 2.509 98 V HA -0.048 4.072 4.120 -0.000 0.000 0.297 98 V C 0.403 176.361 176.094 -0.226 0.000 1.014 98 V CA 0.182 62.258 62.300 -0.374 0.000 1.127 98 V CB 0.165 31.714 31.823 -0.456 0.000 0.925 98 V HN 0.430 nan 8.190 nan 0.000 0.480 99 K N 6.484 126.763 120.400 -0.201 0.000 3.165 99 K HA 0.228 4.548 4.320 -0.000 0.000 0.270 99 K C 0.878 177.421 176.600 -0.094 0.000 1.111 99 K CA 0.514 56.758 56.287 -0.072 0.000 1.216 99 K CB -0.056 32.487 32.500 0.071 0.000 1.229 99 K HN 0.762 nan 8.250 nan 0.000 0.435 100 A N 2.209 124.951 122.820 -0.130 0.000 2.711 100 A HA 0.039 4.359 4.320 -0.000 0.000 0.242 100 A C 0.888 178.446 177.584 -0.043 0.000 1.607 100 A CA -0.370 51.616 52.037 -0.084 0.000 1.370 100 A CB -0.866 18.076 19.000 -0.097 0.000 0.934 100 A HN 0.391 nan 8.150 nan 0.000 0.628 101 L N -2.783 118.426 121.223 -0.022 0.000 2.489 101 L HA 0.318 4.658 4.340 -0.000 0.000 0.285 101 L C 1.061 177.931 176.870 -0.000 0.000 1.259 101 L CA 0.896 55.733 54.840 -0.005 0.000 0.828 101 L CB -1.391 40.678 42.059 0.016 0.000 1.094 101 L HN 0.273 nan 8.230 nan 0.000 0.524 102 A N 1.571 124.392 122.820 0.001 0.000 1.833 102 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 102 A C 1.400 178.990 177.584 0.011 0.000 1.275 102 A CA 0.844 52.883 52.037 0.003 0.000 0.602 102 A CB -0.828 18.172 19.000 0.001 0.000 0.929 102 A HN 0.888 nan 8.150 nan 0.000 0.462 103 E N 1.125 121.333 120.200 0.013 0.000 2.452 103 E HA -0.072 4.277 4.350 -0.000 0.000 0.209 103 E C 0.812 177.427 176.600 0.025 0.000 1.228 103 E CA 0.584 56.994 56.400 0.017 0.000 0.968 103 E CB -1.631 28.079 29.700 0.017 0.000 0.947 103 E HN 0.476 nan 8.360 nan 0.000 0.564 104 G N 1.327 110.145 108.800 0.029 0.000 3.003 104 G HA2 0.167 4.127 3.960 -0.000 0.000 0.266 104 G HA3 0.167 4.127 3.960 -0.000 0.000 0.266 104 G C 0.846 175.768 174.900 0.037 0.000 0.755 104 G CA 0.107 45.232 45.100 0.041 0.000 2.061 104 G HN 0.247 nan 8.290 nan 0.000 0.599 105 A N 1.812 124.651 122.820 0.032 0.000 2.150 105 A HA 0.107 4.427 4.320 -0.000 0.000 0.220 105 A C 2.070 179.672 177.584 0.030 0.000 1.356 105 A CA 0.301 52.354 52.037 0.027 0.000 1.145 105 A CB -0.227 18.787 19.000 0.022 0.000 0.826 105 A HN 0.525 nan 8.150 nan 0.000 0.524 106 R N 0.079 120.602 120.500 0.039 0.000 2.369 106 R HA 0.130 4.470 4.340 -0.000 0.000 0.210 106 R C -0.472 175.852 176.300 0.041 0.000 0.881 106 R CA 1.080 57.205 56.100 0.043 0.000 1.031 106 R CB 0.121 30.457 30.300 0.059 0.000 1.184 106 R HN 0.417 nan 8.270 nan 0.000 0.581 107 E N -1.721 118.502 120.200 0.039 0.000 7.649 107 E HA -0.034 4.316 4.350 -0.000 0.000 0.450 107 E C -0.288 176.334 176.600 0.036 0.000 0.513 107 E CA 1.259 57.677 56.400 0.031 0.000 1.039 107 E CB -1.278 28.436 29.700 0.022 0.000 0.963 107 E HN 0.433 nan 8.360 nan 0.000 0.262 108 G N 1.043 109.858 108.800 0.024 0.000 2.151 108 G HA2 0.475 4.435 3.960 -0.000 0.000 0.140 108 G HA3 0.475 4.435 3.960 -0.000 0.000 0.140 108 G C 0.620 175.539 174.900 0.030 0.000 1.020 108 G CA 0.504 45.613 45.100 0.013 0.000 0.688 108 G HN 1.738 nan 8.290 nan 0.000 0.500 109 G N 0.000 108.817 108.800 0.029 0.000 5.446 109 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925