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 2wrk_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 R N 0.355 120.752 120.500 -0.173 0.000 2.707 2 R HA 0.635 4.975 4.340 -0.000 0.000 0.272 2 R C -0.744 175.215 176.300 -0.568 0.000 1.011 2 R CA -1.033 54.846 56.100 -0.369 0.000 0.893 2 R CB 3.365 33.380 30.300 -0.476 0.000 1.233 2 R HN 0.646 nan 8.270 nan 0.000 0.464 3 R N 1.958 122.154 120.500 -0.506 0.000 2.357 3 R HA 0.321 4.661 4.340 -0.000 0.000 0.296 3 R C -1.174 174.805 176.300 -0.536 0.000 1.052 3 R CA 0.059 55.928 56.100 -0.386 0.000 0.988 3 R CB 0.544 30.730 30.300 -0.191 0.000 1.025 3 R HN 0.492 nan 8.270 nan 0.000 0.469 4 Y N 0.830 121.088 120.300 -0.070 0.000 2.638 4 Y HA 0.284 4.834 4.550 0.000 0.000 0.339 4 Y C -0.507 175.297 175.900 -0.159 0.000 1.084 4 Y CA -1.034 57.015 58.100 -0.085 0.000 1.068 4 Y CB 2.184 40.597 38.460 -0.079 0.000 1.294 4 Y HN 0.521 nan 8.280 nan 0.000 0.480 5 E N 1.232 121.455 120.200 0.039 0.000 2.593 5 E HA 0.376 4.726 4.350 -0.000 0.000 0.232 5 E C -1.403 175.102 176.600 -0.157 0.000 1.026 5 E CA -0.424 55.845 56.400 -0.218 0.000 0.772 5 E CB 1.352 31.005 29.700 -0.080 0.000 1.310 5 E HN 0.263 nan 8.360 nan 0.000 0.413 6 V N 3.012 122.838 119.914 -0.147 0.000 2.585 6 V HA 0.021 4.141 4.120 -0.000 0.000 0.296 6 V C 0.364 176.489 176.094 0.052 0.000 1.035 6 V CA -0.019 62.260 62.300 -0.035 0.000 1.084 6 V CB 0.214 32.025 31.823 -0.019 0.000 0.953 6 V HN 0.571 nan 8.190 nan 0.000 0.483 7 N N 5.175 123.929 118.700 0.090 0.000 2.399 7 N HA 0.593 5.333 4.740 -0.000 0.000 0.280 7 N C -0.978 174.576 175.510 0.073 0.000 1.008 7 N CA -0.352 52.792 53.050 0.157 0.000 0.894 7 N CB 2.395 40.995 38.487 0.189 0.000 1.273 7 N HN 0.523 nan 8.380 nan 0.000 0.486 8 I N 1.550 122.154 120.570 0.057 0.000 2.545 8 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 8 I C -0.406 175.592 176.117 -0.197 0.000 1.040 8 I CA -1.029 60.253 61.300 -0.029 0.000 1.068 8 I CB 2.490 40.525 38.000 0.058 0.000 1.251 8 I HN -0.042 nan 8.210 nan 0.000 0.424 9 V N 6.952 126.703 119.914 -0.272 0.000 2.409 9 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 9 V C -0.146 175.839 176.094 -0.181 0.000 1.020 9 V CA -0.369 61.659 62.300 -0.453 0.000 0.848 9 V CB 1.871 33.330 31.823 -0.607 0.000 0.990 9 V HN 0.455 nan 8.190 nan 0.000 0.430 10 L N 3.483 124.665 121.223 -0.069 0.000 2.313 10 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 10 L C 0.477 177.389 176.870 0.071 0.000 1.010 10 L CA -0.752 54.118 54.840 0.051 0.000 0.814 10 L CB 1.173 43.334 42.059 0.170 0.000 1.304 10 L HN 0.498 nan 8.230 nan 0.000 0.441 11 N N 2.429 121.156 118.700 0.045 0.000 2.411 11 N HA -0.005 4.735 4.740 -0.000 0.000 0.261 11 N C -1.763 173.767 175.510 0.032 0.000 1.248 11 N CA -1.005 52.063 53.050 0.030 0.000 0.885 11 N CB 1.073 39.567 38.487 0.011 0.000 1.062 11 N HN 0.360 nan 8.380 nan 0.000 0.471 12 P HA -0.066 nan 4.420 nan 0.000 0.217 12 P C -0.009 177.283 177.300 -0.014 0.000 1.154 12 P CA 0.865 63.987 63.100 0.035 0.000 0.841 12 P CB 0.263 32.000 31.700 0.061 0.000 0.788 13 N N 0.722 119.419 118.700 -0.006 0.000 2.926 13 N HA 0.109 4.849 4.740 -0.000 0.000 0.284 13 N C 0.183 175.675 175.510 -0.030 0.000 1.303 13 N CA 0.461 53.502 53.050 -0.016 0.000 1.062 13 N CB -0.494 37.990 38.487 -0.005 0.000 1.389 13 N HN 0.316 nan 8.380 nan 0.000 0.538 14 L N 0.339 121.527 121.223 -0.058 0.000 2.322 14 L HA 0.339 4.679 4.340 -0.000 0.000 0.269 14 L C -0.380 176.434 176.870 -0.093 0.000 1.012 14 L CA -1.081 53.716 54.840 -0.072 0.000 0.815 14 L CB 1.605 43.611 42.059 -0.088 0.000 1.295 14 L HN 0.130 nan 8.230 nan 0.000 0.438 15 D N -0.271 120.086 120.400 -0.072 0.000 2.256 15 D HA 0.162 4.802 4.640 -0.000 0.000 0.246 15 D C 0.509 176.767 176.300 -0.069 0.000 1.042 15 D CA -0.735 53.225 54.000 -0.066 0.000 0.841 15 D CB 1.058 41.834 40.800 -0.039 0.000 1.223 15 D HN 0.341 nan 8.370 nan 0.000 0.470 16 Q N 1.707 121.463 119.800 -0.073 0.000 2.389 16 Q HA -0.211 4.129 4.340 -0.000 0.000 0.213 16 Q C 0.803 176.786 176.000 -0.027 0.000 0.989 16 Q CA 1.360 57.130 55.803 -0.055 0.000 0.891 16 Q CB -0.981 27.733 28.738 -0.040 0.000 0.923 16 Q HN 0.447 nan 8.270 nan 0.000 0.455 17 S N 1.844 117.529 115.700 -0.025 0.000 2.361 17 S HA -0.183 4.287 4.470 -0.000 0.000 0.214 17 S C 1.853 176.448 174.600 -0.009 0.000 1.034 17 S CA 1.620 59.812 58.200 -0.013 0.000 1.025 17 S CB -0.310 62.882 63.200 -0.014 0.000 0.996 17 S HN 0.580 nan 8.310 nan 0.000 0.422 18 Q N 0.640 120.432 119.800 -0.013 0.000 2.472 18 Q HA 0.229 4.569 4.340 -0.000 0.000 0.208 18 Q C 1.988 177.986 176.000 -0.003 0.000 0.958 18 Q CA 0.094 55.893 55.803 -0.006 0.000 0.932 18 Q CB -0.229 28.504 28.738 -0.008 0.000 1.007 18 Q HN 0.455 nan 8.270 nan 0.000 0.508 19 L N 0.043 121.257 121.223 -0.015 0.000 2.201 19 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 19 L C 2.075 178.964 176.870 0.031 0.000 1.105 19 L CA 0.781 55.617 54.840 -0.007 0.000 0.775 19 L CB -0.163 41.863 42.059 -0.056 0.000 0.913 19 L HN 0.211 nan 8.230 nan 0.000 0.440 20 A N 0.170 123.004 122.820 0.023 0.000 1.841 20 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 20 A C 2.047 179.654 177.584 0.037 0.000 1.195 20 A CA 1.390 53.448 52.037 0.035 0.000 0.611 20 A CB -0.811 18.204 19.000 0.024 0.000 0.835 20 A HN 0.339 nan 8.150 nan 0.000 0.443 21 L N -0.033 121.205 121.223 0.026 0.000 1.980 21 L HA -0.284 4.056 4.340 -0.000 0.000 0.232 21 L C 2.716 179.606 176.870 0.033 0.000 1.092 21 L CA 2.564 57.418 54.840 0.024 0.000 0.808 21 L CB -1.616 40.453 42.059 0.016 0.000 0.908 21 L HN 0.475 nan 8.230 nan 0.000 0.442 22 E N -0.192 120.030 120.200 0.037 0.000 2.049 22 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 22 E C 2.067 178.708 176.600 0.069 0.000 1.007 22 E CA 1.369 57.798 56.400 0.047 0.000 0.809 22 E CB -0.350 29.381 29.700 0.052 0.000 0.749 22 E HN 0.409 nan 8.360 nan 0.000 0.450 23 K N 0.857 121.312 120.400 0.091 0.000 2.515 23 K HA -0.135 4.185 4.320 -0.000 0.000 0.196 23 K C 1.910 178.569 176.600 0.097 0.000 1.038 23 K CA 0.927 57.290 56.287 0.126 0.000 0.967 23 K CB 0.185 32.774 32.500 0.149 0.000 0.780 23 K HN 0.133 nan 8.250 nan 0.000 0.483 24 E N 0.066 120.304 120.200 0.063 0.000 2.206 24 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 24 E C 1.600 178.217 176.600 0.028 0.000 0.935 24 E CA 0.137 56.563 56.400 0.045 0.000 0.875 24 E CB 0.210 29.931 29.700 0.035 0.000 0.841 24 E HN 0.148 nan 8.360 nan 0.000 0.477 25 I N 1.945 122.531 120.570 0.026 0.000 2.454 25 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 25 I C 2.358 178.478 176.117 0.005 0.000 1.156 25 I CA 1.100 62.410 61.300 0.016 0.000 1.433 25 I CB -0.895 37.115 38.000 0.018 0.000 1.082 25 I HN 0.270 nan 8.210 nan 0.000 0.432 26 I N 0.358 120.930 120.570 0.003 0.000 2.756 26 I HA -0.240 3.930 4.170 -0.000 0.000 0.262 26 I C 2.447 178.512 176.117 -0.087 0.000 1.225 26 I CA 0.783 62.056 61.300 -0.046 0.000 1.472 26 I CB -0.142 37.852 38.000 -0.010 0.000 1.094 26 I HN 0.308 nan 8.210 nan 0.000 0.454 27 Q N 0.344 120.126 119.800 -0.030 0.000 2.200 27 Q HA 0.022 4.362 4.340 -0.000 0.000 0.197 27 Q C 2.251 178.240 176.000 -0.019 0.000 0.953 27 Q CA 0.710 56.496 55.803 -0.028 0.000 0.851 27 Q CB -0.303 28.442 28.738 0.011 0.000 0.938 27 Q HN 0.422 nan 8.270 nan 0.000 0.488 28 R N 1.073 121.570 120.500 -0.005 0.000 2.112 28 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 28 R C 2.284 178.585 176.300 0.002 0.000 1.137 28 R CA 1.718 57.815 56.100 -0.004 0.000 0.944 28 R CB -0.607 29.693 30.300 0.001 0.000 0.857 28 R HN 0.252 nan 8.270 nan 0.000 0.435 29 A N 1.317 124.150 122.820 0.021 0.000 1.827 29 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 29 A C 2.162 179.799 177.584 0.089 0.000 1.212 29 A CA 1.490 53.580 52.037 0.088 0.000 0.624 29 A CB -1.041 17.994 19.000 0.059 0.000 0.853 29 A HN 0.269 nan 8.150 nan 0.000 0.450 30 L N -0.714 120.506 121.223 -0.006 0.000 2.151 30 L HA -0.355 3.985 4.340 -0.000 0.000 0.219 30 L C 2.695 179.571 176.870 0.010 0.000 1.083 30 L CA 2.264 57.084 54.840 -0.033 0.000 0.782 30 L CB -0.412 41.566 42.059 -0.134 0.000 0.891 30 L HN 0.727 nan 8.230 nan 0.000 0.439 31 E N -0.189 120.011 120.200 0.001 0.000 2.033 31 E HA -0.181 4.169 4.350 -0.000 0.000 0.189 31 E C 1.892 178.479 176.600 -0.022 0.000 0.979 31 E CA 1.030 57.425 56.400 -0.008 0.000 0.802 31 E CB 0.008 29.698 29.700 -0.016 0.000 0.763 31 E HN 0.483 nan 8.360 nan 0.000 0.449 32 N N -0.779 117.890 118.700 -0.051 0.000 2.037 32 N HA -0.207 4.533 4.740 -0.000 0.000 0.196 32 N C 0.379 175.749 175.510 -0.233 0.000 1.034 32 N CA 1.288 54.234 53.050 -0.174 0.000 0.861 32 N CB -0.120 38.206 38.487 -0.269 0.000 1.039 32 N HN 0.171 nan 8.380 nan 0.000 0.427 33 Y N 0.967 121.247 120.300 -0.034 0.000 2.976 33 Y HA 0.217 4.767 4.550 -0.000 0.000 0.389 33 Y C 0.990 176.875 175.900 -0.026 0.000 1.072 33 Y CA -0.621 57.461 58.100 -0.031 0.000 1.809 33 Y CB -0.194 38.242 38.460 -0.040 0.000 1.736 33 Y HN 0.012 nan 8.280 nan 0.000 0.471 34 G N 1.713 110.541 108.800 0.048 0.000 2.530 34 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.305 34 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.305 34 G C 0.111 175.041 174.900 0.050 0.000 0.185 34 G CA 0.596 45.716 45.100 0.033 0.000 1.140 34 G HN 0.692 nan 8.290 nan 0.000 0.516 35 A N 4.517 127.358 122.820 0.035 0.000 2.984 35 A HA 0.598 4.918 4.320 -0.000 0.000 0.320 35 A C 0.646 178.235 177.584 0.009 0.000 1.142 35 A CA -0.561 51.494 52.037 0.029 0.000 0.772 35 A CB 0.475 19.490 19.000 0.025 0.000 1.195 35 A HN 0.816 nan 8.150 nan 0.000 0.459 36 R N 1.769 122.274 120.500 0.009 0.000 2.501 36 R HA 0.166 4.506 4.340 -0.000 0.000 0.319 36 R C 0.222 176.525 176.300 0.004 0.000 0.913 36 R CA 0.378 56.481 56.100 0.005 0.000 1.104 36 R CB 0.108 30.411 30.300 0.004 0.000 0.901 36 R HN 0.472 nan 8.270 nan 0.000 0.407 37 V N 3.782 123.701 119.914 0.008 0.000 3.766 37 V HA 0.133 4.253 4.120 -0.000 0.000 0.286 37 V C 0.797 176.905 176.094 0.024 0.000 1.055 37 V CA 0.199 62.511 62.300 0.020 0.000 1.060 37 V CB 0.756 32.607 31.823 0.048 0.000 1.210 37 V HN 0.893 nan 8.190 nan 0.000 0.457 38 E N -1.949 118.273 120.200 0.037 0.000 2.000 38 E HA 0.295 4.645 4.350 -0.000 0.000 0.219 38 E C -1.019 175.615 176.600 0.058 0.000 1.483 38 E CA -1.096 55.324 56.400 0.035 0.000 0.979 38 E CB 0.857 30.563 29.700 0.011 0.000 1.735 38 E HN 0.519 nan 8.360 nan 0.000 0.555 39 K N 0.456 120.898 120.400 0.069 0.000 2.471 39 K HA 0.069 4.389 4.320 -0.000 0.000 0.266 39 K C -0.619 176.061 176.600 0.133 0.000 0.979 39 K CA 0.994 57.355 56.287 0.124 0.000 0.920 39 K CB 0.191 32.820 32.500 0.216 0.000 0.908 39 K HN 0.235 nan 8.250 nan 0.000 0.525 40 V N 0.579 120.610 119.914 0.194 0.000 2.915 40 V HA 0.180 4.300 4.120 -0.000 0.000 0.282 40 V C -2.039 174.145 176.094 0.150 0.000 1.445 40 V CA -0.585 61.795 62.300 0.133 0.000 0.953 40 V CB 1.931 33.761 31.823 0.012 0.000 1.140 40 V HN 0.810 nan 8.190 nan 0.000 0.440 41 E N 4.322 124.630 120.200 0.179 0.000 2.241 41 E HA 0.388 4.738 4.350 -0.000 0.000 0.263 41 E C -1.104 175.463 176.600 -0.056 0.000 0.882 41 E CA -0.505 55.910 56.400 0.025 0.000 0.769 41 E CB 2.712 32.350 29.700 -0.103 0.000 1.185 41 E HN 0.744 nan 8.360 nan 0.000 0.415 42 E N 3.573 123.722 120.200 -0.085 0.000 2.282 42 E HA 0.081 4.431 4.350 -0.000 0.000 0.247 42 E C 0.251 176.762 176.600 -0.147 0.000 1.113 42 E CA -0.207 56.110 56.400 -0.138 0.000 1.095 42 E CB -0.020 29.632 29.700 -0.080 0.000 1.328 42 E HN 0.434 nan 8.360 nan 0.000 0.463 43 L N 1.911 123.048 121.223 -0.143 0.000 2.574 43 L HA -0.110 4.230 4.340 -0.000 0.000 0.230 43 L C 1.327 178.128 176.870 -0.115 0.000 1.160 43 L CA 1.396 56.157 54.840 -0.131 0.000 0.807 43 L CB -1.756 40.222 42.059 -0.134 0.000 0.931 43 L HN 0.601 nan 8.230 nan 0.000 0.450 44 G N -1.097 107.588 108.800 -0.192 0.000 2.752 44 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.234 44 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.234 44 G C -0.378 174.570 174.900 0.080 0.000 1.367 44 G CA -0.216 44.858 45.100 -0.042 0.000 0.879 44 G HN 0.214 nan 8.290 nan 0.000 0.563 45 L N 0.138 121.601 121.223 0.400 0.000 2.482 45 L HA 0.705 5.045 4.340 -0.000 0.000 0.273 45 L C 1.147 178.103 176.870 0.144 0.000 1.228 45 L CA 0.885 55.941 54.840 0.359 0.000 0.827 45 L CB 0.414 42.627 42.059 0.257 0.000 1.099 45 L HN 0.877 nan 8.230 nan 0.000 0.494 46 R N 1.701 122.273 120.500 0.120 0.000 2.765 46 R HA 0.321 4.661 4.340 -0.000 0.000 0.277 46 R C -1.308 174.992 176.300 -0.001 0.000 1.028 46 R CA -1.067 55.023 56.100 -0.016 0.000 0.860 46 R CB 1.198 31.370 30.300 -0.213 0.000 1.270 46 R HN 0.505 nan 8.270 nan 0.000 0.484 47 R N 1.723 122.194 120.500 -0.049 0.000 2.265 47 R HA 0.366 4.706 4.340 -0.000 0.000 0.314 47 R C -0.353 175.909 176.300 -0.062 0.000 1.053 47 R CA -0.313 55.768 56.100 -0.032 0.000 0.931 47 R CB 0.607 30.888 30.300 -0.031 0.000 1.024 47 R HN 0.350 nan 8.270 nan 0.000 0.457 48 L N 2.075 123.273 121.223 -0.042 0.000 2.375 48 L HA 0.259 4.599 4.340 -0.000 0.000 0.271 48 L C 1.402 178.216 176.870 -0.092 0.000 1.107 48 L CA -0.283 54.499 54.840 -0.097 0.000 0.806 48 L CB 1.376 43.346 42.059 -0.148 0.000 1.146 48 L HN 0.743 nan 8.230 nan 0.000 0.447 49 A N 2.890 125.648 122.820 -0.102 0.000 2.216 49 A HA -0.000 4.320 4.320 -0.000 0.000 0.214 49 A C 0.160 177.835 177.584 0.152 0.000 1.160 49 A CA 0.964 53.020 52.037 0.031 0.000 0.725 49 A CB -0.568 18.493 19.000 0.101 0.000 0.784 49 A HN 0.732 nan 8.150 nan 0.000 0.472 50 Y N -4.759 115.564 120.300 0.038 0.000 2.573 50 Y HA 0.519 5.069 4.550 -0.000 0.000 0.328 50 Y C -3.241 172.685 175.900 0.043 0.000 1.170 50 Y CA -2.658 55.463 58.100 0.035 0.000 1.078 50 Y CB 0.434 38.913 38.460 0.031 0.000 1.341 50 Y HN -0.096 nan 8.280 nan 0.000 0.459 51 P HA 0.098 nan 4.420 nan 0.000 0.257 51 P C -0.353 177.046 177.300 0.166 0.000 1.227 51 P CA 0.797 63.977 63.100 0.133 0.000 0.981 51 P CB 0.288 32.060 31.700 0.120 0.000 1.044 52 I N 3.031 123.634 120.570 0.055 0.000 2.281 52 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 52 I C 0.784 176.935 176.117 0.057 0.000 1.085 52 I CA -0.172 61.170 61.300 0.071 0.000 1.257 52 I CB 0.162 38.152 38.000 -0.016 0.000 1.430 52 I HN 0.468 nan 8.210 nan 0.000 0.489 53 A N 6.017 128.880 122.820 0.071 0.000 2.971 53 A HA -0.182 4.138 4.320 -0.000 0.000 0.280 53 A C 1.192 178.801 177.584 0.042 0.000 1.430 53 A CA 0.612 52.677 52.037 0.047 0.000 0.749 53 A CB -1.407 17.612 19.000 0.031 0.000 1.038 53 A HN 0.817 nan 8.150 nan 0.000 0.510 54 K N -1.763 118.667 120.400 0.051 0.000 3.596 54 K HA -0.230 4.090 4.320 -0.000 0.000 0.295 54 K C -0.016 176.607 176.600 0.039 0.000 1.230 54 K CA 1.872 58.185 56.287 0.043 0.000 1.029 54 K CB -1.704 30.815 32.500 0.031 0.000 1.303 54 K HN 0.990 nan 8.250 nan 0.000 0.442 55 D N 0.655 121.077 120.400 0.038 0.000 2.193 55 D HA 0.209 4.849 4.640 -0.000 0.000 0.249 55 D C -1.708 174.612 176.300 0.033 0.000 1.034 55 D CA -1.633 52.386 54.000 0.032 0.000 0.902 55 D CB 1.637 42.454 40.800 0.028 0.000 1.182 55 D HN -0.060 nan 8.370 nan 0.000 0.436 56 P HA 0.151 nan 4.420 nan 0.000 0.275 56 P C -0.313 177.000 177.300 0.023 0.000 1.310 56 P CA 0.216 63.331 63.100 0.024 0.000 0.904 56 P CB 1.298 33.014 31.700 0.027 0.000 1.381 57 Q N -0.494 119.329 119.800 0.040 0.000 2.445 57 Q HA 0.742 5.082 4.340 -0.000 0.000 0.281 57 Q C -0.363 175.704 176.000 0.111 0.000 1.101 57 Q CA -0.964 54.880 55.803 0.067 0.000 0.833 57 Q CB 2.409 31.186 28.738 0.065 0.000 1.416 57 Q HN -0.043 nan 8.270 nan 0.000 0.451 58 G N 0.316 109.236 108.800 0.200 0.000 2.766 58 G HA2 0.335 4.295 3.960 -0.000 0.000 0.297 58 G HA3 0.335 4.295 3.960 -0.000 0.000 0.297 58 G C -2.358 172.795 174.900 0.422 0.000 1.431 58 G CA -0.414 44.847 45.100 0.268 0.000 1.042 58 G HN 0.399 nan 8.290 nan 0.000 0.542 59 Y N 2.458 122.833 120.300 0.126 0.000 2.425 59 Y HA 0.668 5.218 4.550 -0.000 0.000 0.347 59 Y C -0.817 175.139 175.900 0.092 0.000 0.976 59 Y CA -1.525 56.661 58.100 0.145 0.000 1.190 59 Y CB 0.307 38.801 38.460 0.058 0.000 1.136 59 Y HN 0.318 nan 8.280 nan 0.000 0.517 60 F N 5.853 125.603 119.950 -0.333 0.000 2.379 60 F HA 0.511 5.038 4.527 0.000 0.000 0.332 60 F C -0.469 175.110 175.800 -0.368 0.000 1.096 60 F CA -0.449 57.391 58.000 -0.266 0.000 1.105 60 F CB 0.902 39.803 39.000 -0.166 0.000 1.189 60 F HN 0.323 nan 8.300 nan 0.000 0.515 61 L N 0.813 121.988 121.223 -0.080 0.000 2.161 61 L HA 0.668 5.008 4.340 -0.000 0.000 0.248 61 L C -1.464 175.464 176.870 0.096 0.000 1.088 61 L CA -0.814 53.974 54.840 -0.087 0.000 0.987 61 L CB 1.730 43.743 42.059 -0.076 0.000 1.563 61 L HN 0.716 nan 8.230 nan 0.000 0.472 62 W N -0.787 120.285 121.300 -0.380 0.000 3.079 62 W HA 0.530 5.190 4.660 -0.000 0.000 0.329 62 W C -2.211 173.990 176.519 -0.530 0.000 1.181 62 W CA -0.831 56.370 57.345 -0.241 0.000 1.160 62 W CB 0.722 30.097 29.460 -0.142 0.000 1.423 62 W HN 0.222 nan 8.180 nan 0.000 0.566 63 Y N 2.322 122.291 120.300 -0.552 0.000 2.314 63 Y HA 0.237 4.787 4.550 -0.000 0.000 0.317 63 Y C -0.507 174.944 175.900 -0.748 0.000 1.234 63 Y CA -0.904 56.922 58.100 -0.457 0.000 1.111 63 Y CB 1.721 40.047 38.460 -0.223 0.000 1.283 63 Y HN 0.258 nan 8.280 nan 0.000 0.418 64 Q N 3.454 122.986 119.800 -0.446 0.000 2.349 64 Q HA 0.663 5.003 4.340 -0.000 0.000 0.254 64 Q C -1.093 174.832 176.000 -0.126 0.000 0.980 64 Q CA -0.502 55.085 55.803 -0.361 0.000 0.924 64 Q CB 0.890 29.508 28.738 -0.200 0.000 1.209 64 Q HN 0.538 nan 8.270 nan 0.000 0.445 65 V N 0.449 120.308 119.914 -0.092 0.000 3.126 65 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 65 V C -0.998 175.082 176.094 -0.023 0.000 1.138 65 V CA -1.060 61.223 62.300 -0.029 0.000 1.034 65 V CB 2.204 34.021 31.823 -0.011 0.000 1.075 65 V HN 0.784 nan 8.190 nan 0.000 0.442 66 E N 2.326 122.519 120.200 -0.011 0.000 2.244 66 E HA 0.739 5.089 4.350 -0.000 0.000 0.260 66 E C -0.905 175.703 176.600 0.014 0.000 0.884 66 E CA -0.676 55.705 56.400 -0.031 0.000 0.777 66 E CB 1.662 31.338 29.700 -0.039 0.000 1.197 66 E HN 0.958 nan 8.360 nan 0.000 0.416 67 M N 1.927 121.556 119.600 0.049 0.000 2.813 67 M HA 0.648 5.128 4.480 -0.000 0.000 0.270 67 M C -2.827 173.536 176.300 0.107 0.000 1.267 67 M CA -2.272 53.081 55.300 0.088 0.000 0.822 67 M CB 2.287 34.961 32.600 0.123 0.000 1.671 67 M HN 0.051 nan 8.290 nan 0.000 0.468 68 P HA 0.060 nan 4.420 nan 0.000 0.271 68 P C 0.049 177.426 177.300 0.130 0.000 1.233 68 P CA 0.224 63.376 63.100 0.086 0.000 0.764 68 P CB 0.528 32.267 31.700 0.065 0.000 0.825 69 E N 4.477 124.762 120.200 0.141 0.000 2.160 69 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 69 E C 0.827 177.481 176.600 0.090 0.000 0.991 69 E CA 1.619 58.130 56.400 0.185 0.000 0.810 69 E CB -0.904 28.886 29.700 0.150 0.000 0.742 69 E HN 0.529 nan 8.360 nan 0.000 0.466 70 D N 1.296 121.731 120.400 0.059 0.000 2.091 70 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 70 D C 1.667 177.976 176.300 0.015 0.000 0.980 70 D CA 0.582 54.601 54.000 0.031 0.000 0.831 70 D CB -0.543 40.276 40.800 0.031 0.000 0.987 70 D HN 0.078 nan 8.370 nan 0.000 0.460 71 R N 0.791 121.312 120.500 0.034 0.000 2.328 71 R HA 0.077 4.417 4.340 -0.000 0.000 0.206 71 R C 1.941 178.211 176.300 -0.049 0.000 0.990 71 R CA -0.076 56.044 56.100 0.034 0.000 1.085 71 R CB -0.208 30.161 30.300 0.115 0.000 0.998 71 R HN 0.204 nan 8.270 nan 0.000 0.484 72 V N 1.092 120.959 119.914 -0.078 0.000 2.346 72 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 72 V C 1.786 177.733 176.094 -0.244 0.000 1.037 72 V CA 1.533 63.716 62.300 -0.196 0.000 1.029 72 V CB -0.166 31.466 31.823 -0.317 0.000 0.663 72 V HN 0.318 nan 8.190 nan 0.000 0.454 73 N N 0.483 119.071 118.700 -0.186 0.000 2.094 73 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 73 N C 1.548 176.936 175.510 -0.203 0.000 1.023 73 N CA 2.065 55.011 53.050 -0.172 0.000 0.857 73 N CB -0.424 37.997 38.487 -0.111 0.000 1.013 73 N HN 0.608 nan 8.380 nan 0.000 0.426 74 D N 1.065 121.330 120.400 -0.225 0.000 2.097 74 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 74 D C 2.146 178.100 176.300 -0.575 0.000 0.989 74 D CA 0.442 54.259 54.000 -0.304 0.000 0.827 74 D CB -0.260 40.412 40.800 -0.212 0.000 0.966 74 D HN 0.103 nan 8.370 nan 0.000 0.456 75 L N 1.500 122.269 121.223 -0.756 0.000 1.997 75 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 75 L C 2.309 178.918 176.870 -0.435 0.000 1.074 75 L CA 2.232 56.591 54.840 -0.801 0.000 0.763 75 L CB -0.776 41.005 42.059 -0.464 0.000 0.890 75 L HN -0.022 nan 8.230 nan 0.000 0.434 76 A N -0.674 121.960 122.820 -0.310 0.000 1.845 76 A HA -0.276 4.044 4.320 -0.000 0.000 0.215 76 A C 2.513 179.995 177.584 -0.170 0.000 1.195 76 A CA 1.871 53.784 52.037 -0.207 0.000 0.616 76 A CB -0.818 18.076 19.000 -0.177 0.000 0.832 76 A HN 0.513 nan 8.150 nan 0.000 0.443 77 R N -0.580 119.818 120.500 -0.171 0.000 2.226 77 R HA -0.241 4.099 4.340 -0.000 0.000 0.246 77 R C 1.924 178.164 176.300 -0.099 0.000 1.161 77 R CA 1.986 58.016 56.100 -0.117 0.000 0.997 77 R CB -0.134 30.102 30.300 -0.106 0.000 0.870 77 R HN 0.608 nan 8.270 nan 0.000 0.465 78 E N 0.277 120.392 120.200 -0.141 0.000 2.042 78 E HA -0.051 4.299 4.350 -0.000 0.000 0.189 78 E C 2.035 178.605 176.600 -0.050 0.000 0.974 78 E CA 0.952 57.310 56.400 -0.069 0.000 0.806 78 E CB -0.206 29.461 29.700 -0.055 0.000 0.769 78 E HN 0.294 nan 8.360 nan 0.000 0.451 79 L N 0.398 121.572 121.223 -0.081 0.000 2.021 79 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 79 L C 2.501 179.347 176.870 -0.040 0.000 1.074 79 L CA 1.683 56.488 54.840 -0.058 0.000 0.760 79 L CB -0.617 41.394 42.059 -0.081 0.000 0.889 79 L HN 0.100 nan 8.230 nan 0.000 0.433 80 R N 0.024 120.495 120.500 -0.049 0.000 2.377 80 R HA -0.054 4.286 4.340 -0.000 0.000 0.207 80 R C 2.046 178.333 176.300 -0.022 0.000 1.075 80 R CA 0.734 56.813 56.100 -0.035 0.000 1.035 80 R CB -0.259 30.017 30.300 -0.040 0.000 0.857 80 R HN 0.492 nan 8.270 nan 0.000 0.475 81 I N 0.620 121.180 120.570 -0.018 0.000 2.617 81 I HA -0.123 4.047 4.170 -0.000 0.000 0.256 81 I C 0.587 176.703 176.117 -0.002 0.000 1.167 81 I CA 0.490 61.786 61.300 -0.008 0.000 1.469 81 I CB -0.021 37.978 38.000 -0.002 0.000 1.098 81 I HN -0.018 nan 8.210 nan 0.000 0.436 82 R N 1.849 122.348 120.500 -0.001 0.000 2.537 82 R HA -0.003 4.337 4.340 -0.000 0.000 0.280 82 R C 0.430 176.731 176.300 0.002 0.000 1.058 82 R CA 0.076 56.178 56.100 0.003 0.000 1.057 82 R CB 0.133 30.437 30.300 0.007 0.000 0.973 82 R HN 0.107 nan 8.270 nan 0.000 0.438 83 D N 1.431 121.833 120.400 0.004 0.000 2.178 83 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 83 D C 1.160 177.463 176.300 0.004 0.000 0.974 83 D CA 1.024 55.026 54.000 0.003 0.000 0.841 83 D CB 0.104 40.907 40.800 0.004 0.000 0.953 83 D HN 0.436 nan 8.370 nan 0.000 0.478 84 N N 0.293 118.997 118.700 0.007 0.000 2.205 84 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 84 N C 0.155 175.671 175.510 0.010 0.000 1.015 84 N CA 0.337 53.393 53.050 0.010 0.000 0.862 84 N CB 0.184 38.681 38.487 0.016 0.000 0.986 84 N HN 0.082 nan 8.380 nan 0.000 0.429 85 V N 3.151 123.068 119.914 0.006 0.000 2.427 85 V HA 0.114 4.234 4.120 -0.000 0.000 0.268 85 V C 1.404 177.489 176.094 -0.015 0.000 1.046 85 V CA -0.118 62.179 62.300 -0.005 0.000 0.970 85 V CB 1.158 32.977 31.823 -0.006 0.000 1.001 85 V HN 0.239 nan 8.190 nan 0.000 0.476 86 R N 3.796 124.278 120.500 -0.029 0.000 2.237 86 R HA 0.331 4.671 4.340 -0.000 0.000 0.195 86 R C 0.281 176.561 176.300 -0.034 0.000 0.956 86 R CA -0.045 56.039 56.100 -0.026 0.000 1.029 86 R CB 0.458 30.744 30.300 -0.024 0.000 0.972 86 R HN 0.413 nan 8.270 nan 0.000 0.493 87 R N 0.983 121.445 120.500 -0.063 0.000 2.584 87 R HA 0.448 4.788 4.340 -0.000 0.000 0.276 87 R C -1.569 174.694 176.300 -0.063 0.000 1.046 87 R CA -0.658 55.406 56.100 -0.060 0.000 0.906 87 R CB 2.818 33.070 30.300 -0.079 0.000 1.215 87 R HN -0.138 nan 8.270 nan 0.000 0.449 88 V N 3.534 123.424 119.914 -0.040 0.000 2.686 88 V HA 0.554 4.674 4.120 -0.000 0.000 0.306 88 V C -0.305 175.772 176.094 -0.027 0.000 1.065 88 V CA -0.693 61.585 62.300 -0.036 0.000 0.894 88 V CB 2.258 34.053 31.823 -0.048 0.000 1.004 88 V HN 0.717 nan 8.190 nan 0.000 0.424 89 M N 5.662 125.254 119.600 -0.013 0.000 2.073 89 M HA 0.502 4.982 4.480 -0.000 0.000 0.261 89 M C -1.768 174.525 176.300 -0.011 0.000 0.928 89 M CA -0.320 54.977 55.300 -0.004 0.000 1.006 89 M CB 1.446 34.065 32.600 0.032 0.000 1.893 89 M HN 0.462 nan 8.290 nan 0.000 0.440 90 V N 4.903 124.779 119.914 -0.062 0.000 2.530 90 V HA 0.474 4.594 4.120 -0.000 0.000 0.282 90 V C -0.003 176.049 176.094 -0.071 0.000 1.048 90 V CA -0.358 61.880 62.300 -0.104 0.000 0.997 90 V CB 1.316 33.007 31.823 -0.219 0.000 0.987 90 V HN 0.641 nan 8.190 nan 0.000 0.477 91 V N 3.636 123.546 119.914 -0.007 0.000 3.074 91 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 91 V C -0.272 175.951 176.094 0.215 0.000 1.117 91 V CA -1.282 61.062 62.300 0.073 0.000 1.014 91 V CB 2.348 34.234 31.823 0.105 0.000 1.057 91 V HN 0.824 nan 8.190 nan 0.000 0.438 92 K N 1.357 121.898 120.400 0.236 0.000 2.248 92 K HA 0.379 4.699 4.320 -0.000 0.000 0.281 92 K C -0.090 176.602 176.600 0.153 0.000 1.054 92 K CA 0.181 56.654 56.287 0.311 0.000 0.903 92 K CB 0.870 33.494 32.500 0.207 0.000 1.077 92 K HN 0.725 nan 8.250 nan 0.000 0.474 93 S N 4.010 119.763 115.700 0.088 0.000 2.509 93 S HA 0.021 4.491 4.470 -0.000 0.000 0.287 93 S C -0.444 174.184 174.600 0.047 0.000 1.248 93 S CA -0.172 58.063 58.200 0.058 0.000 1.089 93 S CB 0.181 63.382 63.200 0.002 0.000 0.900 93 S HN 0.519 nan 8.310 nan 0.000 0.496 94 Q N 2.068 121.914 119.800 0.076 0.000 2.316 94 Q HA 0.241 4.581 4.340 -0.000 0.000 0.264 94 Q C -0.371 175.675 176.000 0.076 0.000 0.987 94 Q CA -0.528 55.313 55.803 0.064 0.000 0.852 94 Q CB 1.696 30.473 28.738 0.065 0.000 1.287 94 Q HN 0.615 nan 8.270 nan 0.000 0.448 95 E N 3.193 123.431 120.200 0.064 0.000 2.415 95 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 95 E C -2.111 174.553 176.600 0.107 0.000 0.995 95 E CA -1.387 55.058 56.400 0.076 0.000 0.915 95 E CB 0.331 30.069 29.700 0.063 0.000 0.951 95 E HN 0.298 nan 8.360 nan 0.000 0.449 96 P HA -0.092 nan 4.420 nan 0.000 0.264 96 P C -1.127 176.285 177.300 0.186 0.000 1.179 96 P CA 0.538 63.712 63.100 0.123 0.000 0.763 96 P CB 0.232 31.977 31.700 0.075 0.000 0.806 97 F N 4.742 124.702 119.950 0.017 0.000 2.553 97 F HA 0.459 4.986 4.527 -0.000 0.000 0.335 97 F C -1.472 174.334 175.800 0.010 0.000 1.148 97 F CA -1.078 56.930 58.000 0.013 0.000 0.963 97 F CB 0.703 39.712 39.000 0.015 0.000 1.217 97 F HN -0.001 nan 8.300 nan 0.000 0.441 98 L N 3.921 124.889 121.223 -0.424 0.000 2.323 98 L HA 1.042 5.382 4.340 -0.000 0.000 0.265 98 L C -0.614 175.989 176.870 -0.445 0.000 1.012 98 L CA -1.555 53.086 54.840 -0.332 0.000 0.820 98 L CB 0.782 42.745 42.059 -0.160 0.000 1.334 98 L HN 0.578 nan 8.230 nan 0.000 0.427 99 A N 0.293 122.952 122.820 -0.269 0.000 2.350 99 A HA 0.697 5.017 4.320 -0.000 0.000 0.318 99 A C 0.141 177.650 177.584 -0.125 0.000 1.132 99 A CA -0.371 51.541 52.037 -0.207 0.000 0.811 99 A CB 0.428 19.347 19.000 -0.135 0.000 1.313 99 A HN 0.968 nan 8.150 nan 0.000 0.454 100 N N -1.348 117.295 118.700 -0.094 0.000 2.747 100 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 100 N C 0.450 175.918 175.510 -0.069 0.000 1.107 100 N CA 0.057 53.068 53.050 -0.065 0.000 0.707 100 N CB -1.136 37.321 38.487 -0.051 0.000 1.054 100 N HN 1.131 nan 8.380 nan 0.000 0.555 101 A N 0.000 122.767 122.820 -0.088 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 101 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486