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 2hyb_1_R DATA FIRST_RESID 5402 DATA SEQUENCE SILHTVNKSP FERNSLESCL KFATEGASVL LFEDGIYAAL AGTRVESQVT DATA SEQUENCE EALGKLKLYV LGPDLKARGF SDERVIPGIS VVDYAGFVDL TTECDTVQAW DATA SEQUENCE L 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 5402 S HA 0.000 nan 4.470 nan 0.000 0.327 5402 S C 0.000 174.595 174.600 -0.009 0.000 1.055 5402 S CA 0.000 58.209 58.200 0.015 0.000 1.107 5402 S CB 0.000 63.209 63.200 0.015 0.000 0.593 5403 I N 2.931 123.492 120.570 -0.014 0.000 2.378 5403 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 5403 I C -1.088 174.948 176.117 -0.136 0.000 0.992 5403 I CA -0.767 60.466 61.300 -0.111 0.000 1.154 5403 I CB 1.738 39.618 38.000 -0.200 0.000 1.315 5403 I HN 0.091 nan 8.210 nan 0.000 0.448 5404 L N 7.742 128.881 121.223 -0.140 0.000 2.264 5404 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 5404 L C -0.294 176.523 176.870 -0.089 0.000 1.039 5404 L CA -0.020 54.777 54.840 -0.072 0.000 0.829 5404 L CB 0.025 42.053 42.059 -0.051 0.000 1.211 5404 L HN 0.426 nan 8.230 nan 0.000 0.427 5405 H N 2.974 122.133 119.070 0.148 0.000 2.582 5405 H HA 0.434 4.990 4.556 -0.000 0.000 0.345 5405 H C -0.173 175.280 175.328 0.208 0.000 1.104 5405 H CA 0.184 56.395 56.048 0.272 0.000 1.390 5405 H CB 1.212 31.187 29.762 0.355 0.000 1.461 5405 H HN 0.664 nan 8.280 nan 0.000 0.551 5406 T N -0.390 114.408 114.554 0.405 0.000 2.841 5406 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 5406 T C -0.508 174.464 174.700 0.454 0.000 0.991 5406 T CA -0.878 61.410 62.100 0.315 0.000 0.966 5406 T CB 0.847 69.863 68.868 0.248 0.000 0.962 5406 T HN 0.216 nan 8.240 nan 0.000 0.438 5407 V N 4.553 124.688 119.914 0.369 0.000 2.376 5407 V HA 0.433 4.553 4.120 -0.000 0.000 0.287 5407 V C 0.772 176.975 176.094 0.182 0.000 1.015 5407 V CA -0.890 61.568 62.300 0.263 0.000 0.834 5407 V CB 0.983 32.870 31.823 0.107 0.000 1.001 5407 V HN 1.091 nan 8.190 nan 0.000 0.428 5408 N N 2.239 120.963 118.700 0.039 0.000 2.214 5408 N HA 0.254 4.994 4.740 -0.000 0.000 0.214 5408 N C 0.003 175.415 175.510 -0.164 0.000 1.132 5408 N CA -0.612 52.254 53.050 -0.307 0.000 0.856 5408 N CB 0.629 38.737 38.487 -0.633 0.000 1.020 5408 N HN 0.370 nan 8.380 nan 0.000 0.509 5409 K N 0.416 120.791 120.400 -0.043 0.000 2.375 5409 K HA 0.298 4.618 4.320 -0.000 0.000 0.249 5409 K C -0.813 175.794 176.600 0.011 0.000 0.942 5409 K CA -0.796 55.488 56.287 -0.006 0.000 0.806 5409 K CB 2.018 34.528 32.500 0.016 0.000 1.227 5409 K HN 0.075 nan 8.250 nan 0.000 0.430 5410 S N 3.173 118.914 115.700 0.069 0.000 2.546 5410 S HA 0.079 4.549 4.470 -0.000 0.000 0.290 5410 S C -1.418 173.131 174.600 -0.085 0.000 1.290 5410 S CA -0.824 57.432 58.200 0.094 0.000 1.069 5410 S CB 0.371 63.702 63.200 0.219 0.000 0.846 5410 S HN 0.457 nan 8.310 nan 0.000 0.495 5411 P HA 0.023 nan 4.420 nan 0.000 0.237 5411 P C 0.526 177.500 177.300 -0.543 0.000 1.178 5411 P CA 0.852 63.652 63.100 -0.499 0.000 0.766 5411 P CB -0.107 31.187 31.700 -0.677 0.000 0.876 5412 F N 0.037 119.978 119.950 -0.015 0.000 2.746 5412 F HA 0.223 4.750 4.527 0.000 0.000 0.297 5412 F C 2.470 178.256 175.800 -0.023 0.000 1.113 5412 F CA 0.207 58.189 58.000 -0.031 0.000 1.367 5412 F CB -0.058 38.906 39.000 -0.059 0.000 1.111 5412 F HN -0.026 nan 8.300 nan 0.000 0.590 5413 E N 0.049 120.309 120.200 0.101 0.000 2.364 5413 E HA 0.167 4.517 4.350 -0.000 0.000 0.203 5413 E C 0.558 177.178 176.600 0.034 0.000 0.888 5413 E CA 0.063 56.504 56.400 0.070 0.000 0.989 5413 E CB 0.592 30.337 29.700 0.075 0.000 0.985 5413 E HN 0.099 nan 8.360 nan 0.000 0.499 5414 R N 0.677 121.182 120.500 0.009 0.000 2.803 5414 R HA 0.256 4.596 4.340 -0.000 0.000 0.276 5414 R C 0.231 176.520 176.300 -0.018 0.000 0.978 5414 R CA -0.280 55.825 56.100 0.008 0.000 0.939 5414 R CB 0.996 31.308 30.300 0.021 0.000 1.179 5414 R HN 0.109 nan 8.270 nan 0.000 0.472 5415 N N 0.360 119.062 118.700 0.002 0.000 2.383 5415 N HA -0.036 4.704 4.740 -0.000 0.000 0.192 5415 N C -0.074 175.426 175.510 -0.017 0.000 1.141 5415 N CA 0.217 53.259 53.050 -0.013 0.000 0.851 5415 N CB 0.357 38.852 38.487 0.014 0.000 0.976 5415 N HN 0.302 nan 8.380 nan 0.000 0.465 5416 S N 1.339 117.045 115.700 0.010 0.000 2.370 5416 S HA -0.069 4.401 4.470 -0.000 0.000 0.226 5416 S C 1.751 176.263 174.600 -0.148 0.000 1.033 5416 S CA 0.434 58.655 58.200 0.035 0.000 1.011 5416 S CB -0.294 62.977 63.200 0.119 0.000 0.852 5416 S HN 0.344 nan 8.310 nan 0.000 0.457 5417 L N 1.827 122.956 121.223 -0.157 0.000 2.012 5417 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 5417 L C 2.280 178.981 176.870 -0.282 0.000 1.073 5417 L CA 1.929 56.633 54.840 -0.228 0.000 0.748 5417 L CB -0.887 41.053 42.059 -0.198 0.000 0.891 5417 L HN 0.423 nan 8.230 nan 0.000 0.431 5418 E N -0.406 119.664 120.200 -0.215 0.000 2.023 5418 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 5418 E C 2.115 178.568 176.600 -0.246 0.000 1.003 5418 E CA 1.674 57.956 56.400 -0.197 0.000 0.809 5418 E CB -0.128 29.496 29.700 -0.128 0.000 0.755 5418 E HN 0.463 nan 8.360 nan 0.000 0.449 5419 S N 0.710 116.279 115.700 -0.218 0.000 2.365 5419 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 5419 S C 2.212 176.433 174.600 -0.631 0.000 1.039 5419 S CA 1.236 59.321 58.200 -0.192 0.000 1.033 5419 S CB -0.630 62.569 63.200 -0.003 0.000 0.887 5419 S HN 0.467 nan 8.310 nan 0.000 0.447 5420 C N 1.858 120.432 119.300 -1.210 0.000 2.413 5420 C HA -0.012 4.448 4.460 -0.000 0.000 0.276 5420 C C 2.404 176.950 174.990 -0.741 0.000 1.236 5420 C CA 0.702 58.762 59.018 -1.596 0.000 1.735 5420 C CB -1.593 25.257 27.740 -1.484 0.000 2.031 5420 C HN 0.597 nan 8.230 nan 0.000 0.474 5421 L N 0.653 121.583 121.223 -0.489 0.000 2.275 5421 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 5421 L C 2.719 179.425 176.870 -0.274 0.000 1.119 5421 L CA 1.639 56.289 54.840 -0.317 0.000 0.790 5421 L CB -0.738 41.175 42.059 -0.243 0.000 0.919 5421 L HN 0.453 nan 8.230 nan 0.000 0.443 5422 K N 0.343 120.557 120.400 -0.311 0.000 2.103 5422 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 5422 K C 1.657 177.967 176.600 -0.483 0.000 1.052 5422 K CA 1.347 57.390 56.287 -0.407 0.000 0.945 5422 K CB 0.083 32.272 32.500 -0.519 0.000 0.722 5422 K HN 0.173 nan 8.250 nan 0.000 0.443 5423 F N 0.582 120.455 119.950 -0.128 0.000 2.731 5423 F HA 0.336 4.863 4.527 -0.000 0.000 0.298 5423 F C 0.704 176.510 175.800 0.010 0.000 1.106 5423 F CA -0.472 57.534 58.000 0.009 0.000 1.329 5423 F CB 0.274 39.383 39.000 0.182 0.000 1.100 5423 F HN -0.101 nan 8.300 nan 0.000 0.592 5424 A N 1.328 124.141 122.820 -0.013 0.000 2.492 5424 A HA 0.422 4.742 4.320 -0.000 0.000 0.254 5424 A C 0.669 178.289 177.584 0.061 0.000 1.091 5424 A CA 0.163 52.182 52.037 -0.031 0.000 0.768 5424 A CB -0.435 18.392 19.000 -0.288 0.000 1.028 5424 A HN 0.286 nan 8.150 nan 0.000 0.498 5425 T N 0.398 115.039 114.554 0.145 0.000 2.910 5425 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 5425 T C 0.170 174.918 174.700 0.080 0.000 0.989 5425 T CA -0.513 61.642 62.100 0.092 0.000 0.968 5425 T CB 0.495 69.424 68.868 0.101 0.000 1.135 5425 T HN 0.744 nan 8.240 nan 0.000 0.562 5426 E N -0.021 120.210 120.200 0.052 0.000 2.892 5426 E HA 0.226 4.576 4.350 -0.000 0.000 0.273 5426 E C 1.568 178.201 176.600 0.056 0.000 0.921 5426 E CA 1.734 58.159 56.400 0.041 0.000 0.968 5426 E CB -0.773 28.946 29.700 0.031 0.000 0.941 5426 E HN 1.259 nan 8.360 nan 0.000 0.492 5427 G N 2.204 111.034 108.800 0.050 0.000 2.205 5427 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.269 5427 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.269 5427 G C 0.437 175.387 174.900 0.083 0.000 0.977 5427 G CA 0.571 45.706 45.100 0.058 0.000 0.652 5427 G HN 0.962 nan 8.290 nan 0.000 0.539 5428 A N -0.505 122.382 122.820 0.111 0.000 2.287 5428 A HA 0.812 5.132 4.320 -0.000 0.000 0.273 5428 A C 0.640 178.329 177.584 0.176 0.000 1.091 5428 A CA 0.774 52.905 52.037 0.158 0.000 0.817 5428 A CB 0.819 19.973 19.000 0.258 0.000 1.069 5428 A HN 0.937 nan 8.150 nan 0.000 0.492 5429 S N -1.063 114.757 115.700 0.200 0.000 2.578 5429 S HA 0.640 5.110 4.470 -0.000 0.000 0.301 5429 S C -0.782 173.975 174.600 0.261 0.000 1.091 5429 S CA -0.500 57.845 58.200 0.242 0.000 1.032 5429 S CB 1.632 64.962 63.200 0.215 0.000 1.064 5429 S HN 0.626 nan 8.310 nan 0.000 0.508 5430 V N 2.922 122.989 119.914 0.256 0.000 2.588 5430 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 5430 V C -1.130 175.068 176.094 0.173 0.000 1.042 5430 V CA -0.734 61.687 62.300 0.201 0.000 0.877 5430 V CB 1.595 33.477 31.823 0.100 0.000 0.996 5430 V HN 0.692 nan 8.190 nan 0.000 0.425 5431 L N 6.310 127.577 121.223 0.073 0.000 2.325 5431 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 5431 L C -0.938 175.935 176.870 0.004 0.000 1.004 5431 L CA -0.070 54.742 54.840 -0.047 0.000 0.823 5431 L CB 1.419 43.258 42.059 -0.366 0.000 1.236 5431 L HN 0.571 nan 8.230 nan 0.000 0.415 5432 L N 6.721 127.961 121.223 0.028 0.000 2.257 5432 L HA 0.548 4.888 4.340 -0.000 0.000 0.290 5432 L C -0.506 176.455 176.870 0.151 0.000 1.044 5432 L CA -0.436 54.456 54.840 0.086 0.000 0.810 5432 L CB 0.560 42.628 42.059 0.016 0.000 1.193 5432 L HN 0.679 nan 8.230 nan 0.000 0.425 5433 F N 0.709 120.595 119.950 -0.107 0.000 2.706 5433 F HA 0.718 5.245 4.527 -0.000 0.000 0.328 5433 F C 0.415 176.192 175.800 -0.037 0.000 1.123 5433 F CA -1.432 56.511 58.000 -0.096 0.000 0.978 5433 F CB 0.561 39.495 39.000 -0.111 0.000 1.404 5433 F HN 0.564 nan 8.300 nan 0.000 0.497 5434 E N -0.329 119.785 120.200 -0.143 0.000 3.431 5434 E HA -0.300 4.050 4.350 -0.000 0.000 0.294 5434 E C 0.234 176.725 176.600 -0.181 0.000 1.487 5434 E CA 1.679 57.938 56.400 -0.235 0.000 2.027 5434 E CB -1.001 28.403 29.700 -0.493 0.000 1.966 5434 E HN 0.827 nan 8.360 nan 0.000 0.482 5435 D N -0.177 120.144 120.400 -0.130 0.000 2.384 5435 D HA -0.004 4.636 4.640 -0.000 0.000 0.222 5435 D C 1.525 177.814 176.300 -0.019 0.000 0.976 5435 D CA 1.161 55.149 54.000 -0.021 0.000 0.915 5435 D CB -0.614 40.252 40.800 0.109 0.000 0.896 5435 D HN 0.462 nan 8.370 nan 0.000 0.523 5436 G N 0.117 108.862 108.800 -0.091 0.000 2.598 5436 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 5436 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 5436 G C 1.556 176.418 174.900 -0.062 0.000 1.131 5436 G CA -0.121 44.952 45.100 -0.045 0.000 0.785 5436 G HN 0.188 nan 8.290 nan 0.000 0.539 5437 I N 0.353 120.828 120.570 -0.158 0.000 2.163 5437 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 5437 I C 2.334 178.337 176.117 -0.189 0.000 1.085 5437 I CA 0.981 62.157 61.300 -0.207 0.000 1.347 5437 I CB -0.425 37.386 38.000 -0.315 0.000 1.044 5437 I HN 0.344 nan 8.210 nan 0.000 0.408 5438 Y N -0.035 120.241 120.300 -0.040 0.000 2.348 5438 Y HA -0.286 4.264 4.550 -0.000 0.000 0.285 5438 Y C 2.313 178.204 175.900 -0.016 0.000 1.173 5438 Y CA 0.690 58.770 58.100 -0.034 0.000 1.263 5438 Y CB -0.729 37.816 38.460 0.143 0.000 0.974 5438 Y HN 0.216 nan 8.280 nan 0.000 0.547 5439 A N -0.332 122.517 122.820 0.048 0.000 2.206 5439 A HA 0.222 4.542 4.320 -0.000 0.000 0.211 5439 A C 2.160 179.718 177.584 -0.043 0.000 1.158 5439 A CA 0.926 52.933 52.037 -0.051 0.000 0.761 5439 A CB -0.605 18.317 19.000 -0.130 0.000 0.801 5439 A HN 0.370 nan 8.150 nan 0.000 0.473 5440 A N -0.536 122.255 122.820 -0.048 0.000 2.195 5440 A HA 0.402 4.722 4.320 -0.000 0.000 0.210 5440 A C 0.810 178.360 177.584 -0.057 0.000 1.165 5440 A CA -0.167 51.837 52.037 -0.056 0.000 0.806 5440 A CB -0.226 18.737 19.000 -0.062 0.000 0.847 5440 A HN 0.400 nan 8.150 nan 0.000 0.482 5441 L N 1.328 122.510 121.223 -0.069 0.000 2.410 5441 L HA 0.327 4.667 4.340 -0.000 0.000 0.273 5441 L C 0.826 177.680 176.870 -0.026 0.000 1.144 5441 L CA -0.557 54.228 54.840 -0.090 0.000 0.863 5441 L CB 0.563 42.495 42.059 -0.212 0.000 1.140 5441 L HN 0.296 nan 8.230 nan 0.000 0.463 5442 A N 2.807 125.619 122.820 -0.015 0.000 2.498 5442 A HA 0.445 4.765 4.320 -0.000 0.000 0.239 5442 A C 1.256 178.849 177.584 0.014 0.000 1.068 5442 A CA 0.569 52.608 52.037 0.004 0.000 0.766 5442 A CB 0.159 19.165 19.000 0.010 0.000 1.003 5442 A HN 1.131 nan 8.150 nan 0.000 0.497 5443 G N 1.161 109.971 108.800 0.017 0.000 2.176 5443 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.253 5443 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.253 5443 G C 0.612 175.526 174.900 0.024 0.000 0.979 5443 G CA 1.182 46.294 45.100 0.019 0.000 0.641 5443 G HN 2.110 nan 8.290 nan 0.000 0.530 5444 T N -2.648 111.936 114.554 0.051 0.000 2.847 5444 T HA 0.547 4.897 4.350 -0.000 0.000 0.279 5444 T C 1.291 176.063 174.700 0.121 0.000 0.984 5444 T CA 0.356 62.513 62.100 0.095 0.000 0.988 5444 T CB 1.507 70.542 68.868 0.279 0.000 1.040 5444 T HN 0.265 nan 8.240 nan 0.000 0.528 5445 R N 0.012 120.617 120.500 0.175 0.000 2.303 5445 R HA -0.027 4.313 4.340 -0.000 0.000 0.225 5445 R C 1.375 177.751 176.300 0.128 0.000 1.114 5445 R CA 1.413 57.606 56.100 0.154 0.000 1.007 5445 R CB -0.524 29.892 30.300 0.193 0.000 0.861 5445 R HN 0.671 nan 8.270 nan 0.000 0.471 5446 V N -3.488 116.503 119.914 0.129 0.000 3.176 5446 V HA 0.184 4.304 4.120 -0.000 0.000 0.332 5446 V C 1.326 177.414 176.094 -0.011 0.000 1.414 5446 V CA -0.144 62.161 62.300 0.007 0.000 1.133 5446 V CB 0.639 32.396 31.823 -0.110 0.000 1.088 5446 V HN 0.157 nan 8.190 nan 0.000 0.473 5447 E N 1.286 121.497 120.200 0.018 0.000 2.085 5447 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 5447 E C 2.176 178.764 176.600 -0.020 0.000 0.994 5447 E CA 1.762 58.161 56.400 -0.001 0.000 0.801 5447 E CB -0.042 29.663 29.700 0.009 0.000 0.743 5447 E HN 0.672 nan 8.360 nan 0.000 0.453 5448 S N 0.397 116.087 115.700 -0.017 0.000 2.351 5448 S HA -0.269 4.201 4.470 -0.000 0.000 0.220 5448 S C 2.106 176.682 174.600 -0.041 0.000 1.035 5448 S CA 2.057 60.241 58.200 -0.026 0.000 1.031 5448 S CB -0.333 62.855 63.200 -0.021 0.000 0.928 5448 S HN 0.496 nan 8.310 nan 0.000 0.433 5449 Q N -0.003 119.768 119.800 -0.049 0.000 2.170 5449 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 5449 Q C 2.098 178.051 176.000 -0.077 0.000 0.976 5449 Q CA 1.668 57.431 55.803 -0.067 0.000 0.858 5449 Q CB -0.547 28.143 28.738 -0.080 0.000 0.907 5449 Q HN 0.470 nan 8.270 nan 0.000 0.433 5450 V N 1.676 121.545 119.914 -0.075 0.000 2.307 5450 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 5450 V C 2.237 178.290 176.094 -0.069 0.000 1.045 5450 V CA 2.236 64.488 62.300 -0.080 0.000 1.024 5450 V CB -0.825 30.953 31.823 -0.075 0.000 0.651 5450 V HN 0.495 nan 8.190 nan 0.000 0.449 5451 T N -0.845 113.676 114.554 -0.056 0.000 2.746 5451 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 5451 T C 1.917 176.586 174.700 -0.053 0.000 1.039 5451 T CA 1.353 63.422 62.100 -0.051 0.000 1.142 5451 T CB -0.267 68.578 68.868 -0.039 0.000 0.866 5451 T HN 0.420 nan 8.240 nan 0.000 0.444 5452 E N 1.115 121.284 120.200 -0.053 0.000 2.086 5452 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 5452 E C 2.527 179.092 176.600 -0.058 0.000 1.012 5452 E CA 1.463 57.832 56.400 -0.053 0.000 0.812 5452 E CB -0.355 29.312 29.700 -0.057 0.000 0.743 5452 E HN 0.485 nan 8.360 nan 0.000 0.453 5453 A N 1.158 123.937 122.820 -0.069 0.000 1.986 5453 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 5453 A C 2.308 179.855 177.584 -0.061 0.000 1.171 5453 A CA 1.132 53.126 52.037 -0.072 0.000 0.640 5453 A CB -0.762 18.186 19.000 -0.086 0.000 0.811 5453 A HN 0.285 nan 8.150 nan 0.000 0.451 5454 L N -0.590 120.596 121.223 -0.063 0.000 2.450 5454 L HA -0.200 4.140 4.340 -0.000 0.000 0.225 5454 L C 2.584 179.423 176.870 -0.051 0.000 1.145 5454 L CA 0.591 55.393 54.840 -0.064 0.000 0.801 5454 L CB -0.917 41.102 42.059 -0.065 0.000 0.924 5454 L HN 0.542 nan 8.230 nan 0.000 0.447 5455 G N 1.291 110.064 108.800 -0.044 0.000 2.552 5455 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 5455 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 5455 G C 1.615 176.498 174.900 -0.028 0.000 1.240 5455 G CA 0.983 46.062 45.100 -0.035 0.000 0.796 5455 G HN 0.383 nan 8.290 nan 0.000 0.568 5456 K N 0.187 120.571 120.400 -0.026 0.000 2.361 5456 K HA 0.287 4.607 4.320 -0.000 0.000 0.194 5456 K C 0.756 177.355 176.600 -0.002 0.000 1.032 5456 K CA -0.015 56.265 56.287 -0.012 0.000 1.048 5456 K CB -0.078 32.416 32.500 -0.009 0.000 0.842 5456 K HN 0.389 nan 8.250 nan 0.000 0.526 5457 L N 1.139 122.354 121.223 -0.012 0.000 2.331 5457 L HA 0.447 4.787 4.340 -0.000 0.000 0.268 5457 L C -0.198 176.660 176.870 -0.019 0.000 1.015 5457 L CA -1.124 53.719 54.840 0.004 0.000 0.807 5457 L CB 1.334 43.392 42.059 -0.002 0.000 1.293 5457 L HN -0.152 nan 8.230 nan 0.000 0.451 5458 K N 2.299 122.705 120.400 0.009 0.000 2.339 5458 K HA 0.588 4.908 4.320 -0.000 0.000 0.264 5458 K C -1.278 175.250 176.600 -0.119 0.000 0.986 5458 K CA -0.372 55.869 56.287 -0.076 0.000 0.866 5458 K CB 1.603 34.147 32.500 0.073 0.000 1.103 5458 K HN 0.377 nan 8.250 nan 0.000 0.441 5459 L N 3.927 124.966 121.223 -0.307 0.000 2.325 5459 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 5459 L C -0.902 175.707 176.870 -0.436 0.000 1.023 5459 L CA -1.043 53.669 54.840 -0.213 0.000 0.811 5459 L CB 0.624 42.602 42.059 -0.136 0.000 1.249 5459 L HN 0.525 nan 8.230 nan 0.000 0.431 5460 Y N 1.299 121.564 120.300 -0.059 0.000 2.553 5460 Y HA 0.645 5.195 4.550 -0.000 0.000 0.347 5460 Y C -0.366 175.477 175.900 -0.094 0.000 1.019 5460 Y CA -0.906 57.147 58.100 -0.078 0.000 1.032 5460 Y CB 2.339 40.738 38.460 -0.101 0.000 1.284 5460 Y HN 0.202 nan 8.280 nan 0.000 0.466 5461 V N 3.493 123.449 119.914 0.070 0.000 2.789 5461 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 5461 V C -1.537 174.539 176.094 -0.030 0.000 1.073 5461 V CA -0.984 61.315 62.300 -0.001 0.000 0.921 5461 V CB 1.972 33.784 31.823 -0.019 0.000 1.009 5461 V HN 0.668 nan 8.190 nan 0.000 0.426 5462 L N 6.591 127.775 121.223 -0.065 0.000 2.325 5462 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 5462 L C 1.453 178.279 176.870 -0.072 0.000 1.089 5462 L CA 1.388 56.162 54.840 -0.110 0.000 0.836 5462 L CB 0.948 42.919 42.059 -0.146 0.000 1.184 5462 L HN 0.837 nan 8.230 nan 0.000 0.444 5463 G N 5.562 114.327 108.800 -0.057 0.000 2.574 5463 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 5463 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 5463 G C -0.806 174.090 174.900 -0.007 0.000 1.173 5463 G CA 1.048 46.138 45.100 -0.018 0.000 0.772 5463 G HN 0.674 nan 8.290 nan 0.000 0.585 5464 P HA -0.070 nan 4.420 nan 0.000 0.216 5464 P C 1.367 178.695 177.300 0.045 0.000 1.150 5464 P CA 1.469 64.588 63.100 0.032 0.000 0.843 5464 P CB 0.033 31.762 31.700 0.048 0.000 0.787 5465 D N -1.331 119.077 120.400 0.013 0.000 2.162 5465 D HA -0.024 4.616 4.640 -0.000 0.000 0.203 5465 D C 2.037 178.335 176.300 -0.003 0.000 0.967 5465 D CA 0.793 54.803 54.000 0.015 0.000 0.840 5465 D CB -0.309 40.494 40.800 0.005 0.000 0.972 5465 D HN 0.165 nan 8.370 nan 0.000 0.482 5466 L N 0.919 122.145 121.223 0.005 0.000 2.046 5466 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 5466 L C 2.411 179.360 176.870 0.132 0.000 1.077 5466 L CA 1.274 56.147 54.840 0.055 0.000 0.747 5466 L CB -0.159 41.935 42.059 0.058 0.000 0.896 5466 L HN -0.055 nan 8.230 nan 0.000 0.432 5467 K N -0.147 120.303 120.400 0.084 0.000 2.057 5467 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 5467 K C 2.208 178.845 176.600 0.061 0.000 1.050 5467 K CA 1.194 57.523 56.287 0.070 0.000 0.935 5467 K CB -0.299 32.233 32.500 0.053 0.000 0.715 5467 K HN 0.248 nan 8.250 nan 0.000 0.439 5468 A N 1.826 124.685 122.820 0.065 0.000 1.978 5468 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 5468 A C 1.870 179.499 177.584 0.074 0.000 1.170 5468 A CA 1.350 53.425 52.037 0.064 0.000 0.636 5468 A CB -0.327 18.714 19.000 0.069 0.000 0.810 5468 A HN 0.228 nan 8.150 nan 0.000 0.448 5469 R N -1.590 118.974 120.500 0.107 0.000 2.317 5469 R HA 0.273 4.613 4.340 -0.000 0.000 0.208 5469 R C 0.926 177.309 176.300 0.140 0.000 0.914 5469 R CA 0.486 56.699 56.100 0.187 0.000 1.060 5469 R CB 0.093 30.521 30.300 0.214 0.000 1.015 5469 R HN 0.670 nan 8.270 nan 0.000 0.498 5470 G N 0.790 109.592 108.800 0.003 0.000 2.164 5470 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.212 5470 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.212 5470 G C -0.370 174.179 174.900 -0.586 0.000 1.031 5470 G CA -0.540 44.405 45.100 -0.258 0.000 0.730 5470 G HN 0.191 nan 8.290 nan 0.000 0.501 5471 F N 1.186 121.156 119.950 0.034 0.000 2.556 5471 F HA 0.673 5.200 4.527 -0.000 0.000 0.314 5471 F C 0.774 176.585 175.800 0.018 0.000 1.106 5471 F CA -0.345 57.673 58.000 0.031 0.000 0.911 5471 F CB 2.114 41.137 39.000 0.039 0.000 1.190 5471 F HN 0.263 nan 8.300 nan 0.000 0.448 5472 S N 0.142 115.941 115.700 0.165 0.000 2.669 5472 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 5472 S C 0.395 175.060 174.600 0.108 0.000 1.225 5472 S CA -0.735 57.526 58.200 0.102 0.000 0.991 5472 S CB 1.126 64.362 63.200 0.061 0.000 0.987 5472 S HN 0.564 nan 8.310 nan 0.000 0.552 5473 D N 1.039 121.480 120.400 0.069 0.000 2.182 5473 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 5473 D C 1.862 178.192 176.300 0.050 0.000 0.986 5473 D CA 1.218 55.249 54.000 0.052 0.000 0.847 5473 D CB -0.230 40.591 40.800 0.035 0.000 0.942 5473 D HN 0.677 nan 8.370 nan 0.000 0.467 5474 E N 0.721 120.953 120.200 0.054 0.000 2.153 5474 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 5474 E C 1.771 178.408 176.600 0.063 0.000 0.988 5474 E CA 0.572 57.002 56.400 0.049 0.000 0.811 5474 E CB -0.301 29.426 29.700 0.045 0.000 0.746 5474 E HN 0.286 nan 8.360 nan 0.000 0.466 5475 R N 1.057 121.619 120.500 0.103 0.000 2.328 5475 R HA 0.088 4.428 4.340 -0.000 0.000 0.207 5475 R C 0.591 176.928 176.300 0.062 0.000 1.056 5475 R CA 0.059 56.238 56.100 0.132 0.000 1.016 5475 R CB -0.590 29.892 30.300 0.303 0.000 0.872 5475 R HN 0.047 nan 8.270 nan 0.000 0.471 5476 V N 1.957 121.894 119.914 0.038 0.000 2.686 5476 V HA 0.154 4.274 4.120 -0.000 0.000 0.295 5476 V C 1.127 177.217 176.094 -0.007 0.000 1.057 5476 V CA -0.712 61.588 62.300 0.001 0.000 1.012 5476 V CB 1.531 33.352 31.823 -0.002 0.000 1.006 5476 V HN 0.039 nan 8.190 nan 0.000 0.477 5477 I N 5.764 126.321 120.570 -0.021 0.000 2.668 5477 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 5477 I C -2.021 174.077 176.117 -0.031 0.000 1.168 5477 I CA -1.108 60.177 61.300 -0.025 0.000 1.424 5477 I CB 0.476 38.456 38.000 -0.033 0.000 1.377 5477 I HN 0.452 nan 8.210 nan 0.000 0.560 5478 P HA 0.037 nan 4.420 nan 0.000 0.263 5478 P C 0.754 178.025 177.300 -0.047 0.000 1.195 5478 P CA 0.716 63.797 63.100 -0.031 0.000 0.762 5478 P CB 0.667 32.353 31.700 -0.022 0.000 0.799 5479 G N 3.158 111.922 108.800 -0.060 0.000 2.339 5479 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.209 5479 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.209 5479 G C 0.127 174.950 174.900 -0.128 0.000 1.015 5479 G CA -0.513 44.536 45.100 -0.084 0.000 0.635 5479 G HN 0.483 nan 8.290 nan 0.000 0.499 5480 I N 3.417 123.918 120.570 -0.114 0.000 2.363 5480 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 5480 I C 0.518 176.555 176.117 -0.133 0.000 1.075 5480 I CA -0.172 61.040 61.300 -0.146 0.000 1.333 5480 I CB 1.142 39.085 38.000 -0.095 0.000 1.415 5480 I HN 0.138 nan 8.210 nan 0.000 0.502 5481 S N 5.539 121.108 115.700 -0.217 0.000 2.564 5481 S HA 0.265 4.735 4.470 -0.000 0.000 0.278 5481 S C 0.015 174.628 174.600 0.022 0.000 1.333 5481 S CA -0.732 57.407 58.200 -0.102 0.000 1.048 5481 S CB 1.342 64.459 63.200 -0.137 0.000 0.900 5481 S HN 0.344 nan 8.310 nan 0.000 0.505 5482 V N 3.974 123.912 119.914 0.039 0.000 2.394 5482 V HA 0.569 4.689 4.120 -0.000 0.000 0.282 5482 V C 0.202 176.330 176.094 0.057 0.000 1.031 5482 V CA -0.562 61.763 62.300 0.042 0.000 0.881 5482 V CB 0.891 32.727 31.823 0.022 0.000 0.982 5482 V HN 0.766 nan 8.190 nan 0.000 0.451 5483 V N 1.427 121.363 119.914 0.036 0.000 3.102 5483 V HA 0.891 5.011 4.120 -0.000 0.000 0.312 5483 V C -0.795 175.279 176.094 -0.034 0.000 1.135 5483 V CA -0.848 61.460 62.300 0.013 0.000 1.022 5483 V CB 2.257 34.076 31.823 -0.006 0.000 1.056 5483 V HN 0.793 nan 8.190 nan 0.000 0.436 5484 D N 0.046 120.437 120.400 -0.015 0.000 2.588 5484 D HA 0.351 4.991 4.640 -0.000 0.000 0.268 5484 D C 0.751 177.048 176.300 -0.005 0.000 1.176 5484 D CA -0.563 53.416 54.000 -0.035 0.000 1.080 5484 D CB 0.400 41.230 40.800 0.049 0.000 1.186 5484 D HN 0.495 nan 8.370 nan 0.000 0.619 5485 Y N -0.363 120.003 120.300 0.110 0.000 2.207 5485 Y HA -0.095 4.455 4.550 -0.000 0.000 0.287 5485 Y C 2.679 178.611 175.900 0.053 0.000 1.156 5485 Y CA 1.751 59.914 58.100 0.106 0.000 1.182 5485 Y CB -0.485 38.001 38.460 0.043 0.000 0.979 5485 Y HN 0.501 nan 8.280 nan 0.000 0.521 5486 A N 0.196 123.125 122.820 0.182 0.000 1.902 5486 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 5486 A C 2.538 180.168 177.584 0.076 0.000 1.181 5486 A CA 1.836 53.930 52.037 0.095 0.000 0.623 5486 A CB -1.490 17.551 19.000 0.070 0.000 0.818 5486 A HN 0.481 nan 8.150 nan 0.000 0.443 5487 G N -1.477 107.368 108.800 0.075 0.000 2.404 5487 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 5487 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 5487 G C 1.547 176.483 174.900 0.061 0.000 1.174 5487 G CA 0.918 46.040 45.100 0.037 0.000 0.780 5487 G HN 0.534 nan 8.290 nan 0.000 0.537 5488 F N 1.052 120.931 119.950 -0.119 0.000 2.087 5488 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 5488 F C 2.735 178.461 175.800 -0.124 0.000 1.100 5488 F CA 1.286 59.188 58.000 -0.164 0.000 1.226 5488 F CB 0.004 38.906 39.000 -0.162 0.000 0.983 5488 F HN 0.038 nan 8.300 nan 0.000 0.479 5489 V N 0.623 120.610 119.914 0.121 0.000 2.287 5489 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 5489 V C 1.887 177.989 176.094 0.014 0.000 1.053 5489 V CA 2.282 64.577 62.300 -0.009 0.000 1.027 5489 V CB -0.736 31.065 31.823 -0.037 0.000 0.646 5489 V HN 0.377 nan 8.190 nan 0.000 0.447 5490 D N -0.104 120.304 120.400 0.014 0.000 2.178 5490 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 5490 D C 2.128 178.405 176.300 -0.038 0.000 0.980 5490 D CA 1.129 55.121 54.000 -0.013 0.000 0.842 5490 D CB -0.123 40.667 40.800 -0.015 0.000 0.948 5490 D HN 0.368 nan 8.370 nan 0.000 0.472 5491 L N 0.727 121.914 121.223 -0.061 0.000 2.141 5491 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 5491 L C 2.621 179.458 176.870 -0.055 0.000 1.094 5491 L CA 1.458 56.217 54.840 -0.136 0.000 0.763 5491 L CB -0.559 41.324 42.059 -0.293 0.000 0.908 5491 L HN 0.138 nan 8.230 nan 0.000 0.437 5492 T N -4.645 109.917 114.554 0.014 0.000 3.055 5492 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 5492 T C 1.690 176.382 174.700 -0.014 0.000 1.111 5492 T CA 1.175 63.282 62.100 0.012 0.000 1.118 5492 T CB -0.375 68.511 68.868 0.030 0.000 0.909 5492 T HN 0.437 nan 8.240 nan 0.000 0.501 5493 T N -0.752 113.791 114.554 -0.018 0.000 3.031 5493 T HA 0.212 4.562 4.350 -0.000 0.000 0.254 5493 T C 1.741 176.430 174.700 -0.018 0.000 1.060 5493 T CA 0.266 62.355 62.100 -0.019 0.000 1.135 5493 T CB -0.142 68.715 68.868 -0.019 0.000 0.896 5493 T HN 0.460 nan 8.240 nan 0.000 0.472 5494 E N 0.689 120.877 120.200 -0.021 0.000 2.028 5494 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 5494 E C 0.979 177.572 176.600 -0.012 0.000 0.988 5494 E CA 0.759 57.149 56.400 -0.016 0.000 0.799 5494 E CB -0.287 29.401 29.700 -0.021 0.000 0.755 5494 E HN 0.466 nan 8.360 nan 0.000 0.447 5495 C N 1.599 120.888 119.300 -0.019 0.000 2.705 5495 C HA 0.004 4.464 4.460 -0.000 0.000 0.348 5495 C C 1.530 176.510 174.990 -0.016 0.000 1.386 5495 C CA -0.524 58.485 59.018 -0.015 0.000 2.361 5495 C CB 0.124 27.849 27.740 -0.025 0.000 2.486 5495 C HN 0.438 nan 8.230 nan 0.000 0.728 5496 D N -0.669 119.721 120.400 -0.017 0.000 2.338 5496 D HA 0.112 4.752 4.640 -0.000 0.000 0.208 5496 D C 0.299 176.584 176.300 -0.026 0.000 0.997 5496 D CA 1.076 55.066 54.000 -0.017 0.000 0.880 5496 D CB 0.169 40.962 40.800 -0.011 0.000 0.980 5496 D HN 0.563 nan 8.370 nan 0.000 0.509 5497 T N -0.037 114.495 114.554 -0.038 0.000 2.923 5497 T HA 0.443 4.793 4.350 -0.000 0.000 0.311 5497 T C -0.724 173.936 174.700 -0.065 0.000 1.183 5497 T CA -0.589 61.481 62.100 -0.049 0.000 1.020 5497 T CB 3.012 71.847 68.868 -0.055 0.000 1.165 5497 T HN -0.362 nan 8.240 nan 0.000 0.482 5498 V N 2.524 122.404 119.914 -0.055 0.000 2.435 5498 V HA 0.574 4.694 4.120 -0.000 0.000 0.290 5498 V C -0.229 175.823 176.094 -0.071 0.000 1.030 5498 V CA -0.608 61.664 62.300 -0.047 0.000 0.881 5498 V CB 1.608 33.431 31.823 -0.000 0.000 0.983 5498 V HN 0.830 nan 8.190 nan 0.000 0.445 5499 Q N 3.091 122.834 119.800 -0.094 0.000 2.309 5499 Q HA 0.705 5.045 4.340 -0.000 0.000 0.270 5499 Q C -0.656 175.305 176.000 -0.065 0.000 1.023 5499 Q CA -0.592 55.129 55.803 -0.136 0.000 0.758 5499 Q CB 1.785 30.396 28.738 -0.211 0.000 1.247 5499 Q HN 0.916 nan 8.270 nan 0.000 0.455 5500 A N 3.774 126.551 122.820 -0.072 0.000 2.320 5500 A HA 0.356 4.676 4.320 -0.000 0.000 0.287 5500 A C -1.407 176.140 177.584 -0.062 0.000 1.181 5500 A CA -0.360 51.705 52.037 0.047 0.000 0.831 5500 A CB 0.177 19.234 19.000 0.094 0.000 1.102 5500 A HN 0.811 nan 8.150 nan 0.000 0.513 5501 W N 4.285 125.665 121.300 0.133 0.000 2.289 5501 W HA 0.466 5.126 4.660 -0.000 0.000 0.342 5501 W C -0.022 176.541 176.519 0.074 0.000 0.958 5501 W CA -0.233 57.169 57.345 0.096 0.000 1.492 5501 W CB 0.420 29.939 29.460 0.098 0.000 1.336 5501 W HN 0.500 nan 8.180 nan 0.000 0.371 5502 L N 0.000 121.328 121.223 0.175 0.000 2.949 5502 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 5502 L CA 0.000 54.915 54.840 0.125 0.000 0.813 5502 L CB 0.000 42.099 42.059 0.066 0.000 0.961 5502 L HN 0.000 nan 8.230 nan 0.000 0.502