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 1bu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFSGILADAD VAAALKACEA ADSFNYKAFF AKVGLTAKSA DDIKKAFFVI DATA SEQUENCE DQDKSGFIEE DELKLFLQVF SAGARALTDA ETKAFLKAGD SDGDGAIGVD DATA SEQUENCE EWAALVKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.667 177.584 0.139 0.000 1.274 1 A CA 0.000 52.095 52.037 0.097 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 F N 1.830 121.789 119.950 0.014 0.000 2.234 2 F HA 0.274 4.803 4.527 0.003 0.000 0.299 2 F C 0.994 176.804 175.800 0.018 0.000 1.087 2 F CA 2.023 60.032 58.000 0.015 0.000 1.340 2 F CB 0.265 39.273 39.000 0.012 0.000 1.031 2 F HN 0.684 nan 8.300 nan 0.000 0.500 3 S N -0.846 114.841 115.700 -0.020 0.000 2.546 3 S HA 0.726 5.196 4.470 -0.001 0.000 0.274 3 S C -0.478 174.113 174.600 -0.014 0.000 1.121 3 S CA -0.076 58.061 58.200 -0.105 0.000 0.887 3 S CB 1.283 64.445 63.200 -0.064 0.000 1.094 3 S HN 0.549 nan 8.310 nan 0.000 0.474 4 G N 1.777 110.565 108.800 -0.020 0.000 2.600 4 G HA2 0.453 4.412 3.960 -0.001 0.000 0.293 4 G HA3 0.453 4.412 3.960 -0.001 0.000 0.293 4 G C 0.414 175.326 174.900 0.021 0.000 1.408 4 G CA -0.676 44.432 45.100 0.013 0.000 0.782 4 G HN 0.659 nan 8.290 nan 0.000 0.482 5 I N -0.426 120.169 120.570 0.042 0.000 2.163 5 I HA -0.044 4.126 4.170 -0.001 0.000 0.243 5 I C 0.612 176.766 176.117 0.061 0.000 1.085 5 I CA 1.356 62.690 61.300 0.057 0.000 1.347 5 I CB -0.294 37.755 38.000 0.081 0.000 1.044 5 I HN 0.056 nan 8.210 nan 0.000 0.408 6 L N 0.047 121.315 121.223 0.075 0.000 2.330 6 L HA 0.617 4.957 4.340 -0.001 0.000 0.271 6 L C -0.086 176.810 176.870 0.043 0.000 1.013 6 L CA -0.884 54.004 54.840 0.080 0.000 0.816 6 L CB 1.552 43.702 42.059 0.153 0.000 1.287 6 L HN -0.052 nan 8.230 nan 0.000 0.435 7 A N 0.448 123.280 122.820 0.021 0.000 2.328 7 A HA 0.241 4.561 4.320 -0.001 0.000 0.284 7 A C 0.511 178.102 177.584 0.012 0.000 1.160 7 A CA -0.522 51.512 52.037 -0.006 0.000 0.818 7 A CB 0.318 19.303 19.000 -0.025 0.000 1.087 7 A HN 0.845 nan 8.150 nan 0.000 0.504 8 D N 2.550 122.957 120.400 0.010 0.000 2.133 8 D HA -0.207 4.433 4.640 -0.001 0.000 0.195 8 D C 2.160 178.471 176.300 0.019 0.000 0.997 8 D CA 1.984 56.001 54.000 0.028 0.000 0.840 8 D CB -0.233 40.581 40.800 0.023 0.000 0.947 8 D HN 0.684 nan 8.370 nan 0.000 0.452 9 A N 1.300 124.121 122.820 0.001 0.000 1.908 9 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 9 A C 1.847 179.421 177.584 -0.017 0.000 1.181 9 A CA 1.818 53.852 52.037 -0.005 0.000 0.627 9 A CB -0.345 18.647 19.000 -0.013 0.000 0.818 9 A HN 0.051 nan 8.150 nan 0.000 0.445 10 D N -0.394 119.991 120.400 -0.025 0.000 2.144 10 D HA -0.071 4.568 4.640 -0.001 0.000 0.200 10 D C 2.077 178.325 176.300 -0.087 0.000 0.978 10 D CA 1.280 55.247 54.000 -0.055 0.000 0.833 10 D CB -0.411 40.359 40.800 -0.050 0.000 0.961 10 D HN 0.229 nan 8.370 nan 0.000 0.470 11 V N 1.571 121.463 119.914 -0.037 0.000 2.295 11 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 11 V C 2.571 178.663 176.094 -0.005 0.000 1.049 11 V CA 1.775 64.063 62.300 -0.021 0.000 1.024 11 V CB -0.800 31.095 31.823 0.120 0.000 0.648 11 V HN 0.172 nan 8.190 nan 0.000 0.447 12 A N 0.067 122.898 122.820 0.018 0.000 1.883 12 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 12 A C 2.427 180.017 177.584 0.011 0.000 1.186 12 A CA 2.292 54.347 52.037 0.030 0.000 0.624 12 A CB -0.846 18.170 19.000 0.026 0.000 0.822 12 A HN 0.580 nan 8.150 nan 0.000 0.444 13 A N -0.304 122.503 122.820 -0.023 0.000 1.902 13 A HA 0.184 4.503 4.320 -0.001 0.000 0.217 13 A C 2.502 180.054 177.584 -0.054 0.000 1.181 13 A CA 2.068 54.085 52.037 -0.034 0.000 0.623 13 A CB -0.987 17.984 19.000 -0.048 0.000 0.818 13 A HN 1.073 nan 8.150 nan 0.000 0.443 14 A N -0.851 121.888 122.820 -0.136 0.000 1.930 14 A HA 0.011 4.330 4.320 -0.001 0.000 0.217 14 A C 2.124 179.732 177.584 0.040 0.000 1.175 14 A CA 1.609 53.508 52.037 -0.230 0.000 0.627 14 A CB -0.515 18.014 19.000 -0.786 0.000 0.815 14 A HN 0.455 nan 8.150 nan 0.000 0.443 15 L N -0.266 121.025 121.223 0.114 0.000 2.027 15 L HA -0.103 4.236 4.340 -0.001 0.000 0.206 15 L C 2.444 179.407 176.870 0.154 0.000 1.074 15 L CA 2.275 57.260 54.840 0.242 0.000 0.745 15 L CB -0.348 41.830 42.059 0.198 0.000 0.898 15 L HN 0.463 nan 8.230 nan 0.000 0.433 16 K N -0.659 119.794 120.400 0.088 0.000 2.063 16 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 16 K C 1.963 178.600 176.600 0.062 0.000 1.048 16 K CA 1.406 57.731 56.287 0.063 0.000 0.928 16 K CB -0.215 32.307 32.500 0.036 0.000 0.713 16 K HN 0.366 nan 8.250 nan 0.000 0.442 17 A N 0.636 123.489 122.820 0.055 0.000 2.019 17 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 17 A C 2.057 179.685 177.584 0.072 0.000 1.164 17 A CA 1.486 53.549 52.037 0.043 0.000 0.644 17 A CB -0.734 18.273 19.000 0.012 0.000 0.805 17 A HN 0.684 nan 8.150 nan 0.000 0.449 18 C N -2.175 117.206 119.300 0.135 0.000 2.647 18 C HA 0.551 5.011 4.460 -0.001 0.000 0.296 18 C C 1.202 176.276 174.990 0.141 0.000 1.403 18 C CA -0.363 58.754 59.018 0.164 0.000 1.781 18 C CB -1.174 26.745 27.740 0.298 0.000 2.464 18 C HN 0.569 nan 8.230 nan 0.000 0.559 19 E N 2.096 122.357 120.200 0.101 0.000 2.110 19 E HA -0.012 4.337 4.350 -0.001 0.000 0.193 19 E C 1.508 178.147 176.600 0.064 0.000 0.988 19 E CA 1.221 57.669 56.400 0.079 0.000 0.804 19 E CB 0.062 29.798 29.700 0.061 0.000 0.745 19 E HN 0.851 nan 8.360 nan 0.000 0.458 20 A N 1.241 124.096 122.820 0.058 0.000 2.462 20 A HA 0.405 4.724 4.320 -0.001 0.000 0.243 20 A C 0.128 177.743 177.584 0.052 0.000 1.076 20 A CA 0.143 52.207 52.037 0.046 0.000 0.773 20 A CB 0.304 19.325 19.000 0.035 0.000 1.010 20 A HN 0.220 nan 8.150 nan 0.000 0.493 21 A N 2.701 125.545 122.820 0.041 0.000 2.546 21 A HA 0.408 4.728 4.320 -0.001 0.000 0.243 21 A C 0.615 178.226 177.584 0.045 0.000 1.063 21 A CA 0.648 52.709 52.037 0.041 0.000 0.757 21 A CB -0.224 18.794 19.000 0.030 0.000 0.991 21 A HN 1.080 nan 8.150 nan 0.000 0.503 22 D N 0.782 121.217 120.400 0.059 0.000 3.090 22 D HA -0.178 4.462 4.640 -0.001 0.000 0.215 22 D C 0.995 177.330 176.300 0.058 0.000 1.140 22 D CA 1.606 55.642 54.000 0.061 0.000 0.937 22 D CB -1.492 39.331 40.800 0.039 0.000 1.108 22 D HN 0.930 nan 8.370 nan 0.000 0.420 23 S N -0.886 114.860 115.700 0.075 0.000 2.540 23 S HA 0.134 4.603 4.470 -0.001 0.000 0.218 23 S C 0.442 175.079 174.600 0.062 0.000 0.977 23 S CA -0.626 57.604 58.200 0.050 0.000 0.918 23 S CB 0.109 63.337 63.200 0.046 0.000 0.806 23 S HN 0.275 nan 8.310 nan 0.000 0.496 24 F N 3.505 123.427 119.950 -0.046 0.000 2.471 24 F HA 0.487 5.014 4.527 -0.001 0.000 0.353 24 F C 0.149 175.857 175.800 -0.154 0.000 1.113 24 F CA -0.158 57.792 58.000 -0.084 0.000 1.262 24 F CB 0.548 39.492 39.000 -0.094 0.000 1.146 24 F HN 0.194 nan 8.300 nan 0.000 0.578 25 N N 5.221 123.192 118.700 -1.215 0.000 2.519 25 N HA 0.001 4.741 4.740 -0.001 0.000 0.291 25 N C 0.134 174.734 175.510 -1.518 0.000 1.107 25 N CA -0.538 51.871 53.050 -1.068 0.000 0.904 25 N CB 0.804 38.934 38.487 -0.594 0.000 1.500 25 N HN 0.759 nan 8.380 nan 0.000 0.510 26 Y N 3.597 122.955 120.300 -1.570 0.000 2.207 26 Y HA 0.004 4.552 4.550 -0.003 0.000 0.287 26 Y C 1.653 176.966 175.900 -0.978 0.000 1.156 26 Y CA 1.224 58.437 58.100 -1.478 0.000 1.182 26 Y CB -0.228 37.306 38.460 -1.543 0.000 0.979 26 Y HN 0.372 nan 8.280 nan 0.000 0.521 27 K N 0.812 120.615 120.400 -0.996 0.000 2.057 27 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 27 K C 2.538 178.977 176.600 -0.269 0.000 1.049 27 K CA 1.228 57.255 56.287 -0.434 0.000 0.931 27 K CB -0.424 31.799 32.500 -0.462 0.000 0.714 27 K HN 0.479 nan 8.250 nan 0.000 0.440 28 A N 0.936 123.536 122.820 -0.367 0.000 1.902 28 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 28 A C 1.991 179.476 177.584 -0.165 0.000 1.181 28 A CA 1.142 53.037 52.037 -0.237 0.000 0.623 28 A CB -0.650 18.197 19.000 -0.255 0.000 0.818 28 A HN 0.327 nan 8.150 nan 0.000 0.443 29 F N -0.415 119.306 119.950 -0.382 0.000 2.113 29 F HA -0.117 4.412 4.527 0.003 0.000 0.297 29 F C 2.033 177.808 175.800 -0.042 0.000 1.103 29 F CA 1.718 59.583 58.000 -0.226 0.000 1.248 29 F CB -0.335 38.528 39.000 -0.228 0.000 0.999 29 F HN 0.269 nan 8.300 nan 0.000 0.475 30 F N -0.044 120.022 119.950 0.194 0.000 2.134 30 F HA -0.232 4.294 4.527 -0.002 0.000 0.299 30 F C 2.570 178.367 175.800 -0.005 0.000 1.097 30 F CA 0.496 58.582 58.000 0.143 0.000 1.264 30 F CB -0.838 38.252 39.000 0.150 0.000 1.001 30 F HN 0.094 nan 8.300 nan 0.000 0.479 31 A N 0.237 123.138 122.820 0.135 0.000 1.877 31 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 31 A C 2.104 179.670 177.584 -0.031 0.000 1.186 31 A CA 1.919 53.974 52.037 0.031 0.000 0.620 31 A CB -0.711 18.279 19.000 -0.018 0.000 0.822 31 A HN 0.318 nan 8.150 nan 0.000 0.443 32 K N -0.038 120.301 120.400 -0.102 0.000 2.057 32 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 32 K C 1.759 178.259 176.600 -0.167 0.000 1.049 32 K CA 1.703 57.900 56.287 -0.150 0.000 0.931 32 K CB -0.295 32.081 32.500 -0.206 0.000 0.714 32 K HN 0.438 nan 8.250 nan 0.000 0.440 33 V N -2.915 116.858 119.914 -0.235 0.000 3.217 33 V HA 0.206 4.326 4.120 -0.001 0.000 0.264 33 V C 1.184 177.271 176.094 -0.012 0.000 1.135 33 V CA 1.155 63.357 62.300 -0.164 0.000 1.142 33 V CB -0.409 31.273 31.823 -0.234 0.000 0.754 33 V HN 0.495 nan 8.190 nan 0.000 0.484 34 G N -0.005 108.802 108.800 0.011 0.000 2.175 34 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.244 34 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.244 34 G C 0.453 175.393 174.900 0.067 0.000 0.982 34 G CA 0.428 45.549 45.100 0.034 0.000 0.641 34 G HN 0.564 nan 8.290 nan 0.000 0.527 35 L N 1.299 122.593 121.223 0.117 0.000 2.083 35 L HA 0.095 4.435 4.340 -0.001 0.000 0.209 35 L C 2.841 179.716 176.870 0.009 0.000 1.083 35 L CA 3.158 58.059 54.840 0.102 0.000 0.752 35 L CB -0.741 41.416 42.059 0.164 0.000 0.899 35 L HN 0.307 nan 8.230 nan 0.000 0.433 36 T N -0.605 113.960 114.554 0.020 0.000 2.849 36 T HA -0.145 4.204 4.350 -0.001 0.000 0.270 36 T C 1.617 176.308 174.700 -0.016 0.000 1.066 36 T CA 1.155 63.245 62.100 -0.017 0.000 1.130 36 T CB -0.385 68.503 68.868 0.033 0.000 0.864 36 T HN 0.470 nan 8.240 nan 0.000 0.481 37 A N 0.513 123.334 122.820 0.003 0.000 2.275 37 A HA 0.175 4.495 4.320 -0.001 0.000 0.212 37 A C 0.963 178.550 177.584 0.004 0.000 1.201 37 A CA 0.047 52.085 52.037 0.001 0.000 0.843 37 A CB 0.104 19.107 19.000 0.005 0.000 0.873 37 A HN 0.152 nan 8.150 nan 0.000 0.492 38 K N 1.000 121.405 120.400 0.007 0.000 2.098 38 K HA 0.346 4.665 4.320 -0.001 0.000 0.244 38 K C 0.646 177.250 176.600 0.006 0.000 1.014 38 K CA -0.050 56.247 56.287 0.017 0.000 0.917 38 K CB 0.636 33.160 32.500 0.040 0.000 1.072 38 K HN 0.337 nan 8.250 nan 0.000 0.477 39 S N -0.547 115.163 115.700 0.016 0.000 2.593 39 S HA 0.195 4.665 4.470 -0.001 0.000 0.269 39 S C 1.306 175.912 174.600 0.010 0.000 1.334 39 S CA 0.002 58.208 58.200 0.011 0.000 1.015 39 S CB 0.999 64.211 63.200 0.020 0.000 0.912 39 S HN 0.552 nan 8.310 nan 0.000 0.541 40 A N 1.198 124.018 122.820 0.001 0.000 1.978 40 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 40 A C 1.756 179.349 177.584 0.016 0.000 1.170 40 A CA 1.881 53.915 52.037 -0.005 0.000 0.636 40 A CB -1.083 17.909 19.000 -0.014 0.000 0.810 40 A HN 0.879 nan 8.150 nan 0.000 0.448 41 D N -0.049 120.369 120.400 0.030 0.000 2.117 41 D HA -0.088 4.552 4.640 -0.001 0.000 0.198 41 D C 1.328 177.673 176.300 0.076 0.000 0.982 41 D CA 1.229 55.261 54.000 0.053 0.000 0.828 41 D CB -0.300 40.533 40.800 0.056 0.000 0.967 41 D HN 0.363 nan 8.370 nan 0.000 0.464 42 D N -0.050 120.392 120.400 0.071 0.000 2.144 42 D HA -0.085 4.555 4.640 -0.001 0.000 0.200 42 D C 2.062 178.437 176.300 0.125 0.000 0.978 42 D CA 0.289 54.344 54.000 0.092 0.000 0.833 42 D CB -0.013 40.833 40.800 0.077 0.000 0.961 42 D HN 0.161 nan 8.370 nan 0.000 0.470 43 I N 0.913 121.547 120.570 0.107 0.000 2.315 43 I HA -0.178 3.992 4.170 -0.001 0.000 0.248 43 I C 2.227 178.522 176.117 0.298 0.000 1.117 43 I CA 0.965 62.368 61.300 0.172 0.000 1.404 43 I CB -0.817 37.197 38.000 0.024 0.000 1.071 43 I HN 0.036 nan 8.210 nan 0.000 0.419 44 K N 1.328 121.800 120.400 0.121 0.000 2.097 44 K HA -0.160 4.159 4.320 -0.001 0.000 0.205 44 K C 2.077 178.587 176.600 -0.150 0.000 1.050 44 K CA 1.161 57.415 56.287 -0.055 0.000 0.938 44 K CB 0.111 32.543 32.500 -0.113 0.000 0.718 44 K HN 0.204 nan 8.250 nan 0.000 0.442 45 K N 0.051 120.498 120.400 0.079 0.000 2.097 45 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 45 K C 2.092 178.766 176.600 0.123 0.000 1.049 45 K CA 1.240 57.645 56.287 0.197 0.000 0.933 45 K CB -0.124 32.488 32.500 0.187 0.000 0.717 45 K HN 0.173 nan 8.250 nan 0.000 0.442 46 A N 1.099 124.005 122.820 0.144 0.000 1.933 46 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 46 A C 1.975 179.491 177.584 -0.113 0.000 1.175 46 A CA 1.112 53.233 52.037 0.140 0.000 0.628 46 A CB -0.681 18.584 19.000 0.442 0.000 0.814 46 A HN 0.370 nan 8.150 nan 0.000 0.444 47 F N -0.013 119.669 119.950 -0.447 0.000 2.095 47 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 47 F C 1.925 177.392 175.800 -0.555 0.000 1.104 47 F CA 1.898 59.330 58.000 -0.947 0.000 1.232 47 F CB -0.443 37.977 39.000 -0.966 0.000 0.987 47 F HN 0.255 nan 8.300 nan 0.000 0.475 48 F N -0.445 119.422 119.950 -0.139 0.000 2.171 48 F HA -0.221 4.305 4.527 -0.001 0.000 0.300 48 F C 2.290 177.928 175.800 -0.269 0.000 1.090 48 F CA 1.030 58.918 58.000 -0.187 0.000 1.293 48 F CB -0.846 38.134 39.000 -0.032 0.000 1.013 48 F HN -0.193 nan 8.300 nan 0.000 0.486 49 V N 0.583 120.453 119.914 -0.074 0.000 2.343 49 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 49 V C 2.104 178.040 176.094 -0.263 0.000 1.051 49 V CA 1.660 63.864 62.300 -0.160 0.000 1.036 49 V CB -0.557 31.148 31.823 -0.198 0.000 0.654 49 V HN 0.330 nan 8.190 nan 0.000 0.451 50 I N 0.301 120.647 120.570 -0.374 0.000 2.439 50 I HA -0.106 4.064 4.170 -0.001 0.000 0.251 50 I C 1.247 177.141 176.117 -0.372 0.000 1.139 50 I CA 1.016 62.094 61.300 -0.370 0.000 1.438 50 I CB -0.230 37.515 38.000 -0.425 0.000 1.085 50 I HN 0.288 nan 8.210 nan 0.000 0.427 51 D N 1.318 121.425 120.400 -0.487 0.000 2.600 51 D HA -0.035 4.604 4.640 -0.001 0.000 0.226 51 D C 1.471 177.647 176.300 -0.206 0.000 1.119 51 D CA 0.092 53.852 54.000 -0.400 0.000 1.051 51 D CB 0.361 40.830 40.800 -0.551 0.000 1.106 51 D HN 0.091 nan 8.370 nan 0.000 0.491 52 Q N 1.155 120.855 119.800 -0.167 0.000 2.112 52 Q HA -0.164 4.175 4.340 -0.001 0.000 0.206 52 Q C 1.016 176.968 176.000 -0.079 0.000 0.987 52 Q CA 1.471 57.206 55.803 -0.113 0.000 0.858 52 Q CB -0.082 28.597 28.738 -0.099 0.000 0.905 52 Q HN 0.685 nan 8.270 nan 0.000 0.420 53 D N -0.636 119.723 120.400 -0.068 0.000 2.340 53 D HA -0.024 4.615 4.640 -0.001 0.000 0.220 53 D C -0.201 176.083 176.300 -0.026 0.000 1.039 53 D CA 0.015 53.990 54.000 -0.041 0.000 0.866 53 D CB -0.098 40.684 40.800 -0.029 0.000 0.913 53 D HN 0.102 nan 8.370 nan 0.000 0.523 54 K N -0.294 120.086 120.400 -0.034 0.000 3.069 54 K HA -0.186 4.134 4.320 -0.001 0.000 0.267 54 K C 0.867 177.488 176.600 0.035 0.000 1.082 54 K CA 0.788 57.070 56.287 -0.009 0.000 0.782 54 K CB -2.232 30.253 32.500 -0.025 0.000 1.230 54 K HN 0.390 nan 8.250 nan 0.000 0.488 55 S N -1.003 114.732 115.700 0.059 0.000 2.562 55 S HA 0.144 4.613 4.470 -0.001 0.000 0.221 55 S C 1.520 176.263 174.600 0.239 0.000 0.975 55 S CA 0.628 58.911 58.200 0.139 0.000 0.918 55 S CB 0.537 63.823 63.200 0.144 0.000 0.772 55 S HN 0.898 nan 8.310 nan 0.000 0.531 56 G N 0.015 108.907 108.800 0.152 0.000 2.159 56 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.256 56 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.256 56 G C -0.142 174.702 174.900 -0.093 0.000 0.977 56 G CA 0.325 45.482 45.100 0.095 0.000 0.652 56 G HN 0.537 nan 8.290 nan 0.000 0.531 57 F N -0.800 119.238 119.950 0.147 0.000 2.631 57 F HA 0.624 5.151 4.527 0.000 0.000 0.308 57 F C 0.239 175.992 175.800 -0.079 0.000 1.097 57 F CA -1.172 56.919 58.000 0.152 0.000 0.952 57 F CB 1.437 40.493 39.000 0.092 0.000 1.307 57 F HN -0.064 nan 8.300 nan 0.000 0.450 58 I N 2.444 123.068 120.570 0.089 0.000 2.297 58 I HA 0.255 4.425 4.170 -0.001 0.000 0.291 58 I C -0.385 175.726 176.117 -0.010 0.000 1.033 58 I CA -0.352 60.883 61.300 -0.108 0.000 1.253 58 I CB 0.856 38.729 38.000 -0.212 0.000 1.396 58 I HN 0.545 nan 8.210 nan 0.000 0.476 59 E N 3.841 124.022 120.200 -0.032 0.000 2.314 59 E HA 0.090 4.440 4.350 -0.001 0.000 0.262 59 E C 0.903 177.466 176.600 -0.062 0.000 1.093 59 E CA -0.339 56.042 56.400 -0.031 0.000 0.908 59 E CB 0.864 30.546 29.700 -0.030 0.000 1.091 59 E HN 0.501 nan 8.360 nan 0.000 0.425 60 E N 1.318 121.486 120.200 -0.054 0.000 2.147 60 E HA -0.298 4.051 4.350 -0.001 0.000 0.199 60 E C 1.162 177.728 176.600 -0.056 0.000 1.005 60 E CA 1.855 58.219 56.400 -0.059 0.000 0.810 60 E CB 0.063 29.741 29.700 -0.035 0.000 0.736 60 E HN 0.672 nan 8.360 nan 0.000 0.460 61 D N -0.238 120.135 120.400 -0.045 0.000 2.218 61 D HA -0.214 4.425 4.640 -0.001 0.000 0.204 61 D C 1.319 177.593 176.300 -0.043 0.000 0.976 61 D CA 1.013 54.990 54.000 -0.038 0.000 0.853 61 D CB -0.250 40.531 40.800 -0.032 0.000 0.939 61 D HN 0.381 nan 8.370 nan 0.000 0.481 62 E N 0.122 120.286 120.200 -0.060 0.000 2.299 62 E HA 0.070 4.420 4.350 -0.001 0.000 0.193 62 E C 2.353 178.929 176.600 -0.041 0.000 0.998 62 E CA -0.017 56.344 56.400 -0.064 0.000 0.851 62 E CB 0.187 29.825 29.700 -0.104 0.000 0.795 62 E HN 0.324 nan 8.360 nan 0.000 0.492 63 L N 0.702 121.873 121.223 -0.085 0.000 2.179 63 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 63 L C 2.455 179.311 176.870 -0.022 0.000 1.096 63 L CA 0.880 55.644 54.840 -0.128 0.000 0.779 63 L CB -0.152 41.735 42.059 -0.286 0.000 0.922 63 L HN 0.007 nan 8.230 nan 0.000 0.443 64 K N 0.584 120.969 120.400 -0.026 0.000 2.147 64 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 64 K C 1.504 178.105 176.600 0.002 0.000 1.049 64 K CA 1.113 57.392 56.287 -0.014 0.000 0.936 64 K CB 0.104 32.594 32.500 -0.016 0.000 0.722 64 K HN 0.253 nan 8.250 nan 0.000 0.446 65 L N 0.668 121.901 121.223 0.017 0.000 2.818 65 L HA 0.121 4.460 4.340 -0.001 0.000 0.243 65 L C 1.093 177.998 176.870 0.058 0.000 1.185 65 L CA -0.431 54.420 54.840 0.019 0.000 0.988 65 L CB -0.119 41.935 42.059 -0.007 0.000 1.292 65 L HN 0.157 nan 8.230 nan 0.000 0.519 66 F N 1.086 121.000 119.950 -0.061 0.000 2.063 66 F HA -0.328 4.197 4.527 -0.003 0.000 0.298 66 F C 1.978 177.854 175.800 0.126 0.000 1.109 66 F CA 1.792 59.803 58.000 0.018 0.000 1.212 66 F CB 0.174 39.174 39.000 0.001 0.000 0.973 66 F HN 0.045 nan 8.300 nan 0.000 0.480 67 L N 0.630 121.865 121.223 0.021 0.000 2.079 67 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 67 L C 2.426 179.345 176.870 0.083 0.000 1.081 67 L CA 1.667 56.499 54.840 -0.014 0.000 0.752 67 L CB -1.504 40.558 42.059 0.005 0.000 0.896 67 L HN 0.333 nan 8.230 nan 0.000 0.433 68 Q N -1.365 118.453 119.800 0.031 0.000 2.226 68 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 68 Q C 2.281 178.267 176.000 -0.023 0.000 0.975 68 Q CA 1.076 56.890 55.803 0.018 0.000 0.866 68 Q CB -0.138 28.599 28.738 -0.001 0.000 0.915 68 Q HN 0.351 nan 8.270 nan 0.000 0.440 69 V N 0.063 119.916 119.914 -0.101 0.000 2.490 69 V HA -0.222 3.898 4.120 -0.001 0.000 0.250 69 V C 1.538 177.434 176.094 -0.330 0.000 1.061 69 V CA 1.696 63.839 62.300 -0.261 0.000 1.064 69 V CB -0.391 31.172 31.823 -0.435 0.000 0.670 69 V HN 0.278 nan 8.190 nan 0.000 0.461 70 F N -0.756 119.143 119.950 -0.085 0.000 2.262 70 F HA 0.200 4.725 4.527 -0.003 0.000 0.292 70 F C 1.441 177.266 175.800 0.041 0.000 1.081 70 F CA 1.023 59.035 58.000 0.020 0.000 1.355 70 F CB 0.139 39.226 39.000 0.144 0.000 1.069 70 F HN 0.042 nan 8.300 nan 0.000 0.506 71 S N -0.500 115.330 115.700 0.218 0.000 2.721 71 S HA 0.592 5.061 4.470 -0.001 0.000 0.264 71 S C 0.670 175.320 174.600 0.083 0.000 1.161 71 S CA -0.341 57.942 58.200 0.140 0.000 1.113 71 S CB 0.901 64.199 63.200 0.164 0.000 1.079 71 S HN 0.250 nan 8.310 nan 0.000 0.479 72 A N 3.719 126.567 122.820 0.047 0.000 1.971 72 A HA -0.075 4.244 4.320 -0.001 0.000 0.222 72 A C 1.878 179.479 177.584 0.028 0.000 1.182 72 A CA 2.274 54.326 52.037 0.025 0.000 0.649 72 A CB -0.983 18.025 19.000 0.014 0.000 0.818 72 A HN 1.085 nan 8.150 nan 0.000 0.458 73 G N -1.509 107.314 108.800 0.039 0.000 3.042 73 G HA2 0.433 4.392 3.960 -0.001 0.000 0.212 73 G HA3 0.433 4.392 3.960 -0.001 0.000 0.212 73 G C 0.606 175.531 174.900 0.042 0.000 1.166 73 G CA 0.626 45.747 45.100 0.035 0.000 0.767 73 G HN 0.826 nan 8.290 nan 0.000 0.546 74 A N 0.789 123.642 122.820 0.054 0.000 2.386 74 A HA 0.550 4.870 4.320 -0.001 0.000 0.246 74 A C 1.050 178.658 177.584 0.040 0.000 1.089 74 A CA -0.413 51.661 52.037 0.060 0.000 0.790 74 A CB 0.231 19.282 19.000 0.085 0.000 1.042 74 A HN 0.613 nan 8.150 nan 0.000 0.497 75 R N 0.401 120.924 120.500 0.039 0.000 2.652 75 R HA 0.600 4.939 4.340 -0.001 0.000 0.271 75 R C 0.094 176.400 176.300 0.010 0.000 1.129 75 R CA 0.018 56.133 56.100 0.024 0.000 1.200 75 R CB 0.406 30.723 30.300 0.027 0.000 1.146 75 R HN 0.726 nan 8.270 nan 0.000 0.581 76 A N 1.691 124.513 122.820 0.003 0.000 2.304 76 A HA 0.407 4.727 4.320 -0.001 0.000 0.301 76 A C 0.052 177.623 177.584 -0.022 0.000 1.132 76 A CA -0.978 51.054 52.037 -0.008 0.000 0.819 76 A CB 0.521 19.518 19.000 -0.004 0.000 1.094 76 A HN 0.616 nan 8.150 nan 0.000 0.492 77 L N 1.573 122.767 121.223 -0.048 0.000 2.417 77 L HA 0.263 4.603 4.340 -0.001 0.000 0.268 77 L C 1.447 178.306 176.870 -0.018 0.000 1.158 77 L CA -0.395 54.404 54.840 -0.068 0.000 0.819 77 L CB 0.845 42.823 42.059 -0.134 0.000 1.112 77 L HN 0.971 nan 8.230 nan 0.000 0.458 78 T N -2.591 111.965 114.554 0.003 0.000 2.766 78 T HA 0.024 4.373 4.350 -0.001 0.000 0.295 78 T C 0.783 175.496 174.700 0.022 0.000 1.024 78 T CA -0.720 61.389 62.100 0.016 0.000 1.018 78 T CB 0.845 69.730 68.868 0.027 0.000 1.002 78 T HN 0.517 nan 8.240 nan 0.000 0.532 79 D N 0.863 121.276 120.400 0.022 0.000 2.144 79 D HA -0.056 4.583 4.640 -0.001 0.000 0.199 79 D C 2.341 178.664 176.300 0.038 0.000 0.984 79 D CA 1.611 55.626 54.000 0.025 0.000 0.834 79 D CB -0.749 40.062 40.800 0.019 0.000 0.955 79 D HN 0.747 nan 8.370 nan 0.000 0.465 80 A N 1.062 123.907 122.820 0.041 0.000 1.902 80 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 80 A C 2.095 179.726 177.584 0.077 0.000 1.181 80 A CA 1.463 53.531 52.037 0.051 0.000 0.623 80 A CB -0.483 18.543 19.000 0.043 0.000 0.818 80 A HN 0.202 nan 8.150 nan 0.000 0.443 81 E N -0.640 119.611 120.200 0.086 0.000 2.072 81 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 81 E C 2.313 179.015 176.600 0.171 0.000 0.985 81 E CA 1.713 58.195 56.400 0.136 0.000 0.801 81 E CB -0.352 29.421 29.700 0.121 0.000 0.750 81 E HN 0.853 nan 8.360 nan 0.000 0.452 82 T N -0.116 114.504 114.554 0.109 0.000 2.777 82 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 82 T C 1.769 176.541 174.700 0.120 0.000 1.040 82 T CA 0.981 63.147 62.100 0.109 0.000 1.141 82 T CB -0.137 68.751 68.868 0.033 0.000 0.868 82 T HN -0.001 nan 8.240 nan 0.000 0.444 83 K N 1.409 121.865 120.400 0.093 0.000 2.057 83 K HA 0.145 4.464 4.320 -0.001 0.000 0.207 83 K C 2.818 179.488 176.600 0.117 0.000 1.049 83 K CA 1.195 57.531 56.287 0.082 0.000 0.931 83 K CB -0.454 32.080 32.500 0.057 0.000 0.714 83 K HN 0.471 nan 8.250 nan 0.000 0.440 84 A N 1.190 124.097 122.820 0.145 0.000 1.930 84 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 84 A C 1.954 179.692 177.584 0.257 0.000 1.175 84 A CA 0.979 53.115 52.037 0.164 0.000 0.627 84 A CB -0.556 18.526 19.000 0.138 0.000 0.815 84 A HN 0.244 nan 8.150 nan 0.000 0.443 85 F N 0.206 120.214 119.950 0.098 0.000 2.102 85 F HA -0.120 4.405 4.527 -0.002 0.000 0.298 85 F C 1.940 177.734 175.800 -0.009 0.000 1.105 85 F CA 1.365 59.398 58.000 0.055 0.000 1.239 85 F CB -0.788 38.227 39.000 0.026 0.000 0.991 85 F HN 0.219 nan 8.300 nan 0.000 0.474 86 L N 0.947 122.273 121.223 0.172 0.000 2.017 86 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 86 L C 2.498 179.417 176.870 0.082 0.000 1.073 86 L CA 2.104 56.974 54.840 0.050 0.000 0.745 86 L CB -1.101 40.969 42.059 0.019 0.000 0.894 86 L HN 0.153 nan 8.230 nan 0.000 0.432 87 K N -0.747 119.715 120.400 0.102 0.000 2.063 87 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 87 K C 1.952 178.614 176.600 0.102 0.000 1.048 87 K CA 1.476 57.817 56.287 0.090 0.000 0.928 87 K CB -0.246 32.307 32.500 0.088 0.000 0.713 87 K HN 0.454 nan 8.250 nan 0.000 0.442 88 A N 0.446 123.351 122.820 0.142 0.000 1.902 88 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 88 A C 2.307 179.942 177.584 0.085 0.000 1.181 88 A CA 1.937 54.061 52.037 0.145 0.000 0.623 88 A CB -0.929 18.212 19.000 0.235 0.000 0.818 88 A HN 0.556 nan 8.150 nan 0.000 0.443 89 G N -1.198 107.643 108.800 0.069 0.000 2.539 89 G HA2 0.028 3.988 3.960 -0.001 0.000 0.215 89 G HA3 0.028 3.988 3.960 -0.001 0.000 0.215 89 G C 0.425 175.373 174.900 0.079 0.000 1.141 89 G CA 0.767 45.905 45.100 0.064 0.000 0.806 89 G HN 0.435 nan 8.290 nan 0.000 0.533 90 D N 0.913 121.357 120.400 0.073 0.000 2.600 90 D HA 0.259 4.899 4.640 -0.001 0.000 0.226 90 D C 1.723 178.060 176.300 0.062 0.000 1.119 90 D CA -0.074 53.969 54.000 0.071 0.000 1.051 90 D CB 0.157 40.991 40.800 0.056 0.000 1.106 90 D HN 0.058 nan 8.370 nan 0.000 0.491 91 S N 1.818 117.556 115.700 0.063 0.000 2.359 91 S HA -0.230 4.239 4.470 -0.001 0.000 0.224 91 S C 1.238 175.865 174.600 0.045 0.000 1.035 91 S CA 1.421 59.651 58.200 0.051 0.000 1.018 91 S CB -0.214 63.014 63.200 0.047 0.000 0.876 91 S HN 0.695 nan 8.310 nan 0.000 0.448 92 D N 0.537 120.968 120.400 0.051 0.000 2.325 92 D HA 0.274 4.913 4.640 -0.001 0.000 0.234 92 D C 1.143 177.463 176.300 0.033 0.000 1.122 92 D CA 0.481 54.506 54.000 0.043 0.000 0.850 92 D CB -0.951 39.879 40.800 0.051 0.000 0.921 92 D HN 0.342 nan 8.370 nan 0.000 0.513 93 G N 1.861 110.681 108.800 0.033 0.000 2.244 93 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.274 93 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.274 93 G C 0.724 175.630 174.900 0.010 0.000 1.002 93 G CA 0.778 45.892 45.100 0.022 0.000 0.740 93 G HN 0.603 nan 8.290 nan 0.000 0.516 94 D N -0.611 119.793 120.400 0.007 0.000 2.349 94 D HA 0.314 4.954 4.640 -0.001 0.000 0.224 94 D C 1.813 178.089 176.300 -0.041 0.000 1.029 94 D CA 0.665 54.650 54.000 -0.025 0.000 0.879 94 D CB -0.643 40.130 40.800 -0.045 0.000 0.906 94 D HN 1.501 nan 8.370 nan 0.000 0.528 95 G N -0.900 107.890 108.800 -0.016 0.000 2.176 95 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.253 95 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.253 95 G C 0.347 175.236 174.900 -0.019 0.000 0.979 95 G CA 0.265 45.353 45.100 -0.021 0.000 0.641 95 G HN 0.975 nan 8.290 nan 0.000 0.530 96 A N -0.913 121.908 122.820 0.000 0.000 2.564 96 A HA 0.862 5.181 4.320 -0.001 0.000 0.288 96 A C -0.749 176.923 177.584 0.147 0.000 1.164 96 A CA -0.652 51.414 52.037 0.049 0.000 0.712 96 A CB 1.170 20.178 19.000 0.013 0.000 1.303 96 A HN 0.706 nan 8.150 nan 0.000 0.418 97 I N 1.692 122.391 120.570 0.214 0.000 2.354 97 I HA 0.447 4.616 4.170 -0.001 0.000 0.286 97 I C 0.912 177.289 176.117 0.433 0.000 1.007 97 I CA -0.384 61.081 61.300 0.276 0.000 1.167 97 I CB 1.411 39.549 38.000 0.229 0.000 1.320 97 I HN 0.782 nan 8.210 nan 0.000 0.458 98 G N 3.681 112.686 108.800 0.342 0.000 2.580 98 G HA2 0.288 4.248 3.960 -0.001 0.000 0.278 98 G HA3 0.288 4.248 3.960 -0.001 0.000 0.278 98 G C 0.894 175.668 174.900 -0.210 0.000 1.212 98 G CA -0.448 44.704 45.100 0.086 0.000 0.939 98 G HN 0.421 nan 8.290 nan 0.000 0.513 99 V N -0.177 119.278 119.914 -0.766 0.000 2.332 99 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 99 V C 2.285 178.127 176.094 -0.420 0.000 1.055 99 V CA 2.797 64.413 62.300 -1.139 0.000 1.038 99 V CB -0.431 30.755 31.823 -1.063 0.000 0.651 99 V HN 0.675 nan 8.190 nan 0.000 0.450 100 D N -0.587 119.671 120.400 -0.237 0.000 2.149 100 D HA -0.131 4.509 4.640 -0.001 0.000 0.201 100 D C 2.177 178.451 176.300 -0.042 0.000 0.972 100 D CA 1.333 55.265 54.000 -0.113 0.000 0.835 100 D CB -0.141 40.613 40.800 -0.077 0.000 0.966 100 D HN 0.625 nan 8.370 nan 0.000 0.476 101 E N 0.062 120.265 120.200 0.005 0.000 2.106 101 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 101 E C 1.942 178.606 176.600 0.108 0.000 0.984 101 E CA 0.400 56.839 56.400 0.065 0.000 0.806 101 E CB -0.089 29.678 29.700 0.112 0.000 0.750 101 E HN 0.437 nan 8.360 nan 0.000 0.458 102 W N 1.462 122.733 121.300 -0.047 0.000 2.379 102 W HA -0.168 4.492 4.660 -0.000 0.000 0.307 102 W C 2.166 178.660 176.519 -0.043 0.000 1.200 102 W CA 1.592 58.945 57.345 0.013 0.000 1.297 102 W CB -0.187 29.336 29.460 0.105 0.000 1.140 102 W HN 0.059 nan 8.180 nan 0.000 0.507 103 A N 1.247 124.012 122.820 -0.091 0.000 1.908 103 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 103 A C 2.168 179.635 177.584 -0.196 0.000 1.181 103 A CA 2.875 54.798 52.037 -0.191 0.000 0.627 103 A CB -1.372 17.569 19.000 -0.098 0.000 0.818 103 A HN 0.370 nan 8.150 nan 0.000 0.445 104 A N -0.795 121.956 122.820 -0.115 0.000 1.930 104 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 104 A C 2.124 179.658 177.584 -0.084 0.000 1.175 104 A CA 1.644 53.635 52.037 -0.075 0.000 0.627 104 A CB -0.559 18.424 19.000 -0.029 0.000 0.815 104 A HN 0.647 nan 8.150 nan 0.000 0.443 105 L N -0.091 121.060 121.223 -0.119 0.000 2.046 105 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 105 L C 2.301 179.100 176.870 -0.117 0.000 1.077 105 L CA 1.831 56.613 54.840 -0.096 0.000 0.747 105 L CB -0.305 41.683 42.059 -0.118 0.000 0.896 105 L HN 0.157 nan 8.230 nan 0.000 0.432 106 V N -0.784 118.869 119.914 -0.435 0.000 2.591 106 V HA -0.130 3.989 4.120 -0.001 0.000 0.249 106 V C 0.990 176.952 176.094 -0.221 0.000 1.053 106 V CA 0.834 62.809 62.300 -0.540 0.000 1.068 106 V CB -0.782 30.464 31.823 -0.962 0.000 0.689 106 V HN 0.586 nan 8.190 nan 0.000 0.462 107 K N -0.266 120.033 120.400 -0.168 0.000 3.898 107 K HA -0.128 4.191 4.320 -0.001 0.000 0.282 107 K C -0.232 176.317 176.600 -0.085 0.000 1.014 107 K CA 0.323 56.559 56.287 -0.086 0.000 0.848 107 K CB -1.444 31.040 32.500 -0.026 0.000 1.469 107 K HN 0.626 nan 8.250 nan 0.000 0.446 108 A N 0.000 122.759 122.820 -0.102 0.000 2.254 108 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 108 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 108 A CB 0.000 18.946 19.000 -0.089 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486