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 2bky_1_X DATA FIRST_RESID 4 DATA SEQUENCE KLNEIVVRKT KNVEDHVLDV IVLFNQGIDE VILKGTGREI SKAVDVYNSL DATA SEQUENCE KDRLGDGVQL VNVQTGSEVR DRRRISYILL RLKRVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.291 56.287 0.006 0.000 0.838 4 K CB 0.000 32.503 32.500 0.005 0.000 1.064 5 L N 3.311 124.538 121.223 0.007 0.000 2.367 5 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 5 L C -1.210 175.666 176.870 0.010 0.000 1.129 5 L CA 0.273 55.120 54.840 0.011 0.000 0.839 5 L CB 0.681 42.744 42.059 0.007 0.000 1.133 5 L HN 0.227 nan 8.230 nan 0.000 0.453 6 N N 3.709 122.421 118.700 0.020 0.000 2.419 6 N HA 0.274 5.014 4.740 -0.000 0.000 0.264 6 N C -0.943 174.572 175.510 0.008 0.000 1.031 6 N CA -0.241 52.818 53.050 0.015 0.000 0.951 6 N CB 0.780 39.282 38.487 0.026 0.000 1.101 6 N HN 0.619 nan 8.380 nan 0.000 0.488 7 E N 3.166 123.364 120.200 -0.003 0.000 2.151 7 E HA 0.296 4.646 4.350 -0.000 0.000 0.275 7 E C -1.005 175.589 176.600 -0.009 0.000 0.936 7 E CA -0.680 55.714 56.400 -0.011 0.000 0.777 7 E CB 0.678 30.363 29.700 -0.026 0.000 1.108 7 E HN 0.314 nan 8.360 nan 0.000 0.401 8 I N 5.162 125.727 120.570 -0.008 0.000 2.330 8 I HA 0.187 4.356 4.170 -0.000 0.000 0.289 8 I C -0.129 175.987 176.117 -0.002 0.000 1.001 8 I CA -0.936 60.367 61.300 0.004 0.000 1.193 8 I CB 1.162 39.166 38.000 0.007 0.000 1.345 8 I HN 0.357 nan 8.210 nan 0.000 0.461 9 V N 7.379 127.299 119.914 0.009 0.000 2.555 9 V HA 0.168 4.288 4.120 -0.000 0.000 0.286 9 V C 0.418 176.519 176.094 0.012 0.000 1.044 9 V CA -0.559 61.742 62.300 0.001 0.000 1.026 9 V CB 1.535 33.362 31.823 0.007 0.000 0.981 9 V HN 0.381 nan 8.190 nan 0.000 0.480 10 V N 7.380 127.248 119.914 -0.078 0.000 2.368 10 V HA 0.358 4.477 4.120 -0.000 0.000 0.266 10 V C 0.537 176.581 176.094 -0.083 0.000 1.045 10 V CA -0.323 61.816 62.300 -0.269 0.000 0.899 10 V CB 0.404 32.013 31.823 -0.357 0.000 1.006 10 V HN 0.803 nan 8.190 nan 0.000 0.470 11 R N 3.231 123.808 120.500 0.128 0.000 2.674 11 R HA 0.460 4.800 4.340 -0.000 0.000 0.266 11 R C 0.953 177.340 176.300 0.145 0.000 1.016 11 R CA -0.880 55.302 56.100 0.137 0.000 1.062 11 R CB 1.596 31.989 30.300 0.154 0.000 1.142 11 R HN 0.488 nan 8.270 nan 0.000 0.517 12 K N 0.243 120.691 120.400 0.080 0.000 2.209 12 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 12 K C 1.319 177.959 176.600 0.067 0.000 1.048 12 K CA 1.820 58.146 56.287 0.065 0.000 0.940 12 K CB 0.009 32.532 32.500 0.038 0.000 0.729 12 K HN 0.664 nan 8.250 nan 0.000 0.451 13 T N -1.170 113.420 114.554 0.060 0.000 3.169 13 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 13 T C 0.239 174.934 174.700 -0.008 0.000 1.111 13 T CA -0.146 61.968 62.100 0.022 0.000 1.010 13 T CB 0.053 68.926 68.868 0.008 0.000 0.984 13 T HN -0.020 nan 8.240 nan 0.000 0.537 14 K N 1.797 122.201 120.400 0.007 0.000 2.498 14 K HA 0.381 4.701 4.320 -0.000 0.000 0.254 14 K C -0.973 175.653 176.600 0.044 0.000 0.933 14 K CA -0.840 55.384 56.287 -0.104 0.000 0.806 14 K CB 1.557 33.793 32.500 -0.439 0.000 1.301 14 K HN 0.198 nan 8.250 nan 0.000 0.432 15 N N 1.313 120.029 118.700 0.027 0.000 2.354 15 N HA -0.017 4.723 4.740 -0.000 0.000 0.246 15 N C 0.952 176.579 175.510 0.195 0.000 1.285 15 N CA -0.334 52.771 53.050 0.091 0.000 0.925 15 N CB 0.240 38.749 38.487 0.038 0.000 1.174 15 N HN 0.220 nan 8.380 nan 0.000 0.478 16 V N -0.110 119.889 119.914 0.141 0.000 2.282 16 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 16 V C 2.432 178.589 176.094 0.104 0.000 1.057 16 V CA 2.417 64.791 62.300 0.125 0.000 1.032 16 V CB -1.091 30.760 31.823 0.046 0.000 0.645 16 V HN 0.886 nan 8.190 nan 0.000 0.447 17 E N -0.187 120.046 120.200 0.054 0.000 2.110 17 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 17 E C 1.802 178.412 176.600 0.018 0.000 0.988 17 E CA 1.549 57.964 56.400 0.026 0.000 0.804 17 E CB -0.089 29.617 29.700 0.010 0.000 0.745 17 E HN 0.610 nan 8.360 nan 0.000 0.458 18 D N -0.553 119.848 120.400 0.003 0.000 2.149 18 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 18 D C 1.684 177.947 176.300 -0.062 0.000 0.972 18 D CA 1.000 54.967 54.000 -0.054 0.000 0.835 18 D CB -0.325 40.412 40.800 -0.106 0.000 0.966 18 D HN 0.397 nan 8.370 nan 0.000 0.476 19 H N -0.209 118.842 119.070 -0.031 0.000 2.357 19 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 19 H C 2.237 177.530 175.328 -0.059 0.000 1.082 19 H CA 0.902 56.926 56.048 -0.040 0.000 1.342 19 H CB 0.026 29.771 29.762 -0.029 0.000 1.389 19 H HN -0.085 nan 8.280 nan 0.000 0.511 20 V N 0.753 120.717 119.914 0.084 0.000 2.287 20 V HA -0.272 3.847 4.120 -0.000 0.000 0.248 20 V C 2.321 178.393 176.094 -0.037 0.000 1.053 20 V CA 1.815 64.117 62.300 0.002 0.000 1.027 20 V CB -0.542 31.281 31.823 0.000 0.000 0.646 20 V HN 0.374 nan 8.190 nan 0.000 0.447 21 L N -0.436 120.773 121.223 -0.024 0.000 2.141 21 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 21 L C 2.314 179.151 176.870 -0.054 0.000 1.094 21 L CA 1.252 56.071 54.840 -0.035 0.000 0.763 21 L CB -0.691 41.352 42.059 -0.025 0.000 0.908 21 L HN 0.329 nan 8.230 nan 0.000 0.437 22 D N -0.240 120.126 120.400 -0.056 0.000 2.144 22 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 22 D C 2.313 178.547 176.300 -0.111 0.000 0.984 22 D CA 1.088 55.048 54.000 -0.066 0.000 0.834 22 D CB -0.085 40.684 40.800 -0.051 0.000 0.955 22 D HN 0.087 nan 8.370 nan 0.000 0.465 23 V N 1.339 121.156 119.914 -0.163 0.000 2.427 23 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 23 V C 2.389 178.198 176.094 -0.475 0.000 1.051 23 V CA 0.805 62.885 62.300 -0.367 0.000 1.048 23 V CB -0.202 31.367 31.823 -0.423 0.000 0.666 23 V HN 0.173 nan 8.190 nan 0.000 0.456 24 I N 0.008 120.430 120.570 -0.247 0.000 2.208 24 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 24 I C 2.514 178.621 176.117 -0.017 0.000 1.097 24 I CA 1.428 62.676 61.300 -0.088 0.000 1.363 24 I CB -1.265 36.728 38.000 -0.012 0.000 1.051 24 I HN 0.164 nan 8.210 nan 0.000 0.413 25 V N 1.103 120.993 119.914 -0.040 0.000 2.287 25 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 25 V C 2.653 178.753 176.094 0.011 0.000 1.053 25 V CA 1.636 63.932 62.300 -0.008 0.000 1.027 25 V CB -0.563 31.247 31.823 -0.022 0.000 0.646 25 V HN 0.331 nan 8.190 nan 0.000 0.447 26 L N -1.480 119.722 121.223 -0.034 0.000 2.017 26 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 26 L C 2.509 179.473 176.870 0.158 0.000 1.073 26 L CA 1.532 56.381 54.840 0.015 0.000 0.745 26 L CB -0.674 41.354 42.059 -0.052 0.000 0.894 26 L HN 0.247 nan 8.230 nan 0.000 0.432 27 F N 0.582 120.535 119.950 0.005 0.000 2.171 27 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 27 F C 2.265 178.068 175.800 0.005 0.000 1.090 27 F CA 1.100 59.100 58.000 0.001 0.000 1.293 27 F CB -1.263 37.734 39.000 -0.006 0.000 1.013 27 F HN 0.213 nan 8.300 nan 0.000 0.486 28 N N -0.483 118.336 118.700 0.199 0.000 2.512 28 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 28 N C 0.903 176.462 175.510 0.081 0.000 1.073 28 N CA 0.216 53.335 53.050 0.114 0.000 0.911 28 N CB 0.033 38.571 38.487 0.085 0.000 0.964 28 N HN 0.136 nan 8.380 nan 0.000 0.447 29 Q N -0.480 119.371 119.800 0.085 0.000 2.204 29 Q HA 0.220 4.560 4.340 -0.000 0.000 0.209 29 Q C 0.861 176.898 176.000 0.062 0.000 0.861 29 Q CA -0.114 55.726 55.803 0.060 0.000 0.971 29 Q CB 0.659 29.426 28.738 0.047 0.000 1.095 29 Q HN 0.353 nan 8.270 nan 0.000 0.486 30 G N 0.687 109.531 108.800 0.074 0.000 2.143 30 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.249 30 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.249 30 G C 0.107 175.046 174.900 0.065 0.000 0.981 30 G CA -0.284 44.848 45.100 0.054 0.000 0.665 30 G HN 0.264 nan 8.290 nan 0.000 0.528 31 I N 1.328 121.966 120.570 0.114 0.000 2.588 31 I HA 0.271 4.441 4.170 -0.000 0.000 0.283 31 I C 0.727 176.936 176.117 0.154 0.000 1.119 31 I CA -0.593 60.790 61.300 0.140 0.000 1.419 31 I CB 1.156 39.254 38.000 0.163 0.000 1.394 31 I HN -0.007 nan 8.210 nan 0.000 0.562 32 D N 3.544 123.986 120.400 0.069 0.000 2.423 32 D HA 0.108 4.748 4.640 -0.000 0.000 0.208 32 D C 0.443 176.725 176.300 -0.029 0.000 1.068 32 D CA 0.552 54.513 54.000 -0.065 0.000 0.860 32 D CB 0.984 41.748 40.800 -0.061 0.000 0.992 32 D HN 0.597 nan 8.370 nan 0.000 0.504 33 E N 0.063 120.346 120.200 0.137 0.000 2.343 33 E HA 0.487 4.837 4.350 -0.000 0.000 0.278 33 E C -1.770 174.943 176.600 0.188 0.000 0.910 33 E CA -0.553 55.940 56.400 0.154 0.000 0.757 33 E CB 2.664 32.402 29.700 0.063 0.000 1.218 33 E HN -0.312 nan 8.360 nan 0.000 0.435 34 V N 4.250 124.271 119.914 0.179 0.000 2.888 34 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 34 V C -1.011 175.120 176.094 0.061 0.000 1.114 34 V CA -0.836 61.525 62.300 0.102 0.000 0.940 34 V CB 2.063 33.922 31.823 0.061 0.000 1.021 34 V HN 0.607 nan 8.190 nan 0.000 0.426 35 I N 4.961 125.547 120.570 0.026 0.000 2.330 35 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 35 I C -0.171 175.945 176.117 -0.002 0.000 1.001 35 I CA -0.307 60.998 61.300 0.009 0.000 1.193 35 I CB 1.488 39.487 38.000 -0.003 0.000 1.345 35 I HN 0.390 nan 8.210 nan 0.000 0.461 36 L N 6.350 127.571 121.223 -0.002 0.000 2.331 36 L HA 0.388 4.728 4.340 -0.000 0.000 0.278 36 L C 0.325 177.187 176.870 -0.013 0.000 1.106 36 L CA -0.263 54.569 54.840 -0.013 0.000 0.824 36 L CB 0.735 42.790 42.059 -0.006 0.000 1.142 36 L HN 0.533 nan 8.230 nan 0.000 0.443 37 K N 2.085 122.472 120.400 -0.022 0.000 2.345 37 K HA 0.691 5.010 4.320 -0.000 0.000 0.255 37 K C -0.664 175.930 176.600 -0.010 0.000 0.934 37 K CA -0.499 55.782 56.287 -0.009 0.000 0.801 37 K CB 2.045 34.521 32.500 -0.040 0.000 1.137 37 K HN 0.714 nan 8.250 nan 0.000 0.424 38 G N 1.441 110.255 108.800 0.023 0.000 2.542 38 G HA2 0.513 4.473 3.960 -0.000 0.000 0.311 38 G HA3 0.513 4.473 3.960 -0.000 0.000 0.311 38 G C -1.007 173.932 174.900 0.065 0.000 1.298 38 G CA -0.660 44.451 45.100 0.018 0.000 0.973 38 G HN 0.585 nan 8.290 nan 0.000 0.487 39 T N -1.164 113.421 114.554 0.051 0.000 2.887 39 T HA 0.778 5.128 4.350 -0.000 0.000 0.288 39 T C 1.038 175.762 174.700 0.041 0.000 1.021 39 T CA 0.495 62.638 62.100 0.072 0.000 1.000 39 T CB 1.571 70.481 68.868 0.070 0.000 1.034 39 T HN 2.330 nan 8.240 nan 0.000 0.467 40 G N 2.721 111.544 108.800 0.038 0.000 2.583 40 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.292 40 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.292 40 G C 0.837 175.745 174.900 0.013 0.000 1.203 40 G CA 0.422 45.535 45.100 0.021 0.000 0.987 40 G HN 0.924 nan 8.290 nan 0.000 0.554 41 R N 1.030 121.536 120.500 0.011 0.000 2.280 41 R HA 0.074 4.414 4.340 -0.000 0.000 0.207 41 R C 1.943 178.246 176.300 0.005 0.000 1.043 41 R CA 1.359 57.464 56.100 0.007 0.000 1.006 41 R CB -0.098 30.207 30.300 0.008 0.000 0.885 41 R HN 0.502 nan 8.270 nan 0.000 0.467 42 E N 0.427 120.631 120.200 0.006 0.000 2.502 42 E HA 0.028 4.377 4.350 -0.000 0.000 0.194 42 E C 1.344 177.940 176.600 -0.007 0.000 1.062 42 E CA 0.192 56.590 56.400 -0.005 0.000 0.867 42 E CB -0.015 29.680 29.700 -0.008 0.000 0.888 42 E HN 0.298 nan 8.360 nan 0.000 0.510 43 I N 0.523 121.097 120.570 0.005 0.000 2.127 43 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 43 I C 2.313 178.432 176.117 0.003 0.000 1.075 43 I CA 1.641 62.945 61.300 0.008 0.000 1.334 43 I CB -0.429 37.574 38.000 0.006 0.000 1.040 43 I HN 0.192 nan 8.210 nan 0.000 0.405 44 S N 0.654 116.355 115.700 0.002 0.000 2.382 44 S HA -0.267 4.203 4.470 -0.000 0.000 0.228 44 S C 2.069 176.670 174.600 0.002 0.000 1.027 44 S CA 1.385 59.589 58.200 0.006 0.000 0.991 44 S CB -0.410 62.793 63.200 0.005 0.000 0.823 44 S HN 0.383 nan 8.310 nan 0.000 0.469 45 K N 1.367 121.760 120.400 -0.011 0.000 2.057 45 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 45 K C 2.361 178.930 176.600 -0.051 0.000 1.049 45 K CA 1.127 57.396 56.287 -0.030 0.000 0.931 45 K CB -0.648 31.828 32.500 -0.041 0.000 0.714 45 K HN 0.480 nan 8.250 nan 0.000 0.440 46 A N 0.532 123.323 122.820 -0.050 0.000 1.902 46 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 46 A C 2.209 179.810 177.584 0.029 0.000 1.181 46 A CA 1.664 53.676 52.037 -0.042 0.000 0.623 46 A CB -0.624 18.358 19.000 -0.029 0.000 0.818 46 A HN 0.171 nan 8.150 nan 0.000 0.443 47 V N 0.644 120.587 119.914 0.049 0.000 2.343 47 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 47 V C 2.137 178.302 176.094 0.119 0.000 1.051 47 V CA 2.241 64.613 62.300 0.120 0.000 1.036 47 V CB -0.835 31.041 31.823 0.088 0.000 0.654 47 V HN 0.491 nan 8.190 nan 0.000 0.451 48 D N 0.070 120.497 120.400 0.046 0.000 2.149 48 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 48 D C 2.168 178.467 176.300 -0.002 0.000 0.990 48 D CA 1.232 55.240 54.000 0.013 0.000 0.839 48 D CB -0.295 40.506 40.800 0.002 0.000 0.948 48 D HN 0.328 nan 8.370 nan 0.000 0.460 49 V N 0.816 120.732 119.914 0.004 0.000 2.295 49 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 49 V C 2.247 178.355 176.094 0.023 0.000 1.049 49 V CA 1.552 63.852 62.300 -0.001 0.000 1.024 49 V CB -0.724 31.076 31.823 -0.039 0.000 0.648 49 V HN 0.197 nan 8.190 nan 0.000 0.447 50 Y N 1.983 122.268 120.300 -0.024 0.000 2.097 50 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 50 Y C 2.441 178.343 175.900 0.003 0.000 1.152 50 Y CA 2.076 60.172 58.100 -0.007 0.000 1.136 50 Y CB -0.700 37.758 38.460 -0.003 0.000 0.975 50 Y HN 0.252 nan 8.280 nan 0.000 0.498 51 N N -0.032 118.397 118.700 -0.450 0.000 2.244 51 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 51 N C 1.926 177.254 175.510 -0.304 0.000 1.016 51 N CA 1.483 54.215 53.050 -0.531 0.000 0.866 51 N CB -0.304 38.044 38.487 -0.231 0.000 0.980 51 N HN 0.414 nan 8.380 nan 0.000 0.430 52 S N 1.029 116.628 115.700 -0.168 0.000 2.387 52 S HA 0.068 4.538 4.470 -0.000 0.000 0.226 52 S C 2.140 176.685 174.600 -0.091 0.000 1.026 52 S CA 0.348 58.488 58.200 -0.099 0.000 0.972 52 S CB -0.050 63.120 63.200 -0.050 0.000 0.814 52 S HN 0.229 nan 8.310 nan 0.000 0.477 53 L N 1.114 122.279 121.223 -0.096 0.000 2.046 53 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 53 L C 2.515 179.348 176.870 -0.062 0.000 1.077 53 L CA 1.196 56.008 54.840 -0.047 0.000 0.747 53 L CB -0.317 41.744 42.059 0.002 0.000 0.896 53 L HN 0.174 nan 8.230 nan 0.000 0.432 54 K N 0.247 120.540 120.400 -0.180 0.000 2.097 54 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 54 K C 1.625 178.164 176.600 -0.102 0.000 1.049 54 K CA 1.552 57.738 56.287 -0.169 0.000 0.933 54 K CB -0.273 32.001 32.500 -0.377 0.000 0.717 54 K HN 0.226 nan 8.250 nan 0.000 0.442 55 D N -0.013 120.321 120.400 -0.110 0.000 2.104 55 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 55 D C 1.890 178.175 176.300 -0.026 0.000 0.994 55 D CA 0.960 54.924 54.000 -0.060 0.000 0.830 55 D CB -0.044 40.721 40.800 -0.059 0.000 0.959 55 D HN 0.136 nan 8.370 nan 0.000 0.452 56 R N -0.038 120.450 120.500 -0.020 0.000 2.115 56 R HA 0.086 4.425 4.340 -0.000 0.000 0.226 56 R C 2.170 178.484 176.300 0.023 0.000 1.100 56 R CA 0.438 56.541 56.100 0.005 0.000 0.980 56 R CB -0.152 30.154 30.300 0.010 0.000 0.875 56 R HN 0.314 nan 8.270 nan 0.000 0.445 57 L N -1.569 119.666 121.223 0.020 0.000 2.672 57 L HA 0.233 4.573 4.340 -0.000 0.000 0.236 57 L C 1.411 178.290 176.870 0.015 0.000 1.092 57 L CA 0.353 55.208 54.840 0.025 0.000 0.887 57 L CB -0.049 42.027 42.059 0.029 0.000 1.168 57 L HN 0.265 nan 8.230 nan 0.000 0.502 58 G N 2.502 111.309 108.800 0.012 0.000 2.629 58 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.313 58 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.313 58 G C 0.501 175.410 174.900 0.016 0.000 1.217 58 G CA 0.747 45.860 45.100 0.022 0.000 0.994 58 G HN 0.515 nan 8.290 nan 0.000 0.549 59 D N 1.701 122.134 120.400 0.055 0.000 2.349 59 D HA 0.272 4.912 4.640 -0.000 0.000 0.224 59 D C 1.984 178.229 176.300 -0.092 0.000 1.029 59 D CA 1.420 55.452 54.000 0.054 0.000 0.879 59 D CB -0.878 40.006 40.800 0.139 0.000 0.906 59 D HN 0.914 nan 8.370 nan 0.000 0.528 60 G N -0.197 108.439 108.800 -0.274 0.000 2.744 60 G HA2 0.139 4.099 3.960 -0.000 0.000 0.211 60 G HA3 0.139 4.099 3.960 -0.000 0.000 0.211 60 G C 0.275 174.919 174.900 -0.426 0.000 1.143 60 G CA 0.345 44.982 45.100 -0.771 0.000 0.788 60 G HN 0.293 nan 8.290 nan 0.000 0.534 61 V N -0.384 119.421 119.914 -0.180 0.000 2.971 61 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 61 V C -1.903 174.196 176.094 0.009 0.000 1.130 61 V CA -0.916 61.342 62.300 -0.071 0.000 0.964 61 V CB 2.432 34.301 31.823 0.076 0.000 1.029 61 V HN 0.123 nan 8.190 nan 0.000 0.427 62 Q N 3.695 123.514 119.800 0.033 0.000 2.347 62 Q HA 0.438 4.778 4.340 -0.000 0.000 0.271 62 Q C -1.126 174.921 176.000 0.078 0.000 1.064 62 Q CA -0.735 55.107 55.803 0.064 0.000 0.800 62 Q CB 2.481 31.230 28.738 0.018 0.000 1.304 62 Q HN 0.726 nan 8.270 nan 0.000 0.438 63 L N 3.974 125.246 121.223 0.083 0.000 2.454 63 L HA 0.047 4.387 4.340 -0.000 0.000 0.284 63 L C 0.813 177.653 176.870 -0.050 0.000 1.139 63 L CA 0.354 55.158 54.840 -0.059 0.000 0.911 63 L CB 0.190 42.091 42.059 -0.262 0.000 1.262 63 L HN 0.598 nan 8.230 nan 0.000 0.453 64 V N 1.541 121.433 119.914 -0.037 0.000 3.235 64 V HA 0.353 4.473 4.120 -0.000 0.000 0.259 64 V C 0.669 176.743 176.094 -0.034 0.000 1.133 64 V CA 0.551 62.836 62.300 -0.025 0.000 1.128 64 V CB -0.598 31.218 31.823 -0.012 0.000 0.757 64 V HN 0.822 nan 8.190 nan 0.000 0.469 65 N N -1.615 117.054 118.700 -0.052 0.000 2.859 65 N HA 0.577 5.316 4.740 -0.000 0.000 0.250 65 N C -1.833 173.635 175.510 -0.068 0.000 1.341 65 N CA 0.149 53.171 53.050 -0.047 0.000 0.881 65 N CB 2.540 41.012 38.487 -0.024 0.000 1.516 65 N HN 0.110 nan 8.380 nan 0.000 0.503 66 V N 1.094 120.975 119.914 -0.055 0.000 2.888 66 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 66 V C -1.681 174.400 176.094 -0.022 0.000 1.114 66 V CA -0.293 61.973 62.300 -0.056 0.000 0.940 66 V CB 1.907 33.678 31.823 -0.086 0.000 1.021 66 V HN 0.784 nan 8.190 nan 0.000 0.426 67 Q N 3.035 122.838 119.800 0.004 0.000 2.315 67 Q HA 0.703 5.043 4.340 -0.000 0.000 0.273 67 Q C -1.080 174.919 176.000 -0.000 0.000 1.053 67 Q CA -0.467 55.349 55.803 0.022 0.000 0.817 67 Q CB 2.487 31.276 28.738 0.086 0.000 1.326 67 Q HN 0.998 nan 8.270 nan 0.000 0.423 68 T N -0.314 114.179 114.554 -0.103 0.000 2.950 68 T HA 0.991 5.341 4.350 -0.000 0.000 0.288 68 T C 0.150 174.558 174.700 -0.486 0.000 1.035 68 T CA -0.116 61.810 62.100 -0.290 0.000 1.028 68 T CB 1.967 70.709 68.868 -0.211 0.000 1.109 68 T HN 0.789 nan 8.240 nan 0.000 0.514 69 G N -0.062 108.170 108.800 -0.948 0.000 2.340 69 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 69 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 69 G C -1.568 172.868 174.900 -0.774 0.000 1.291 69 G CA -0.846 43.755 45.100 -0.832 0.000 0.841 69 G HN 0.860 nan 8.290 nan 0.000 0.500 70 S N -0.493 115.088 115.700 -0.199 0.000 2.542 70 S HA 0.734 5.204 4.470 -0.000 0.000 0.293 70 S C -0.766 173.978 174.600 0.241 0.000 1.089 70 S CA -0.632 57.590 58.200 0.037 0.000 0.961 70 S CB 2.257 65.457 63.200 0.001 0.000 1.062 70 S HN 0.590 nan 8.310 nan 0.000 0.483 71 E N 0.519 120.848 120.200 0.216 0.000 2.320 71 E HA 0.654 5.004 4.350 -0.000 0.000 0.264 71 E C -1.402 175.243 176.600 0.075 0.000 0.923 71 E CA -0.882 55.600 56.400 0.137 0.000 0.796 71 E CB 1.897 31.661 29.700 0.106 0.000 1.262 71 E HN 0.270 nan 8.360 nan 0.000 0.428 72 V N 2.331 122.274 119.914 0.048 0.000 2.378 72 V HA 0.409 4.529 4.120 -0.000 0.000 0.288 72 V C -0.782 175.325 176.094 0.023 0.000 1.016 72 V CA -0.705 61.614 62.300 0.031 0.000 0.840 72 V CB 1.051 32.889 31.823 0.024 0.000 0.994 72 V HN 0.566 nan 8.190 nan 0.000 0.431 73 R N 3.275 123.787 120.500 0.020 0.000 2.476 73 R HA 0.563 4.903 4.340 -0.000 0.000 0.305 73 R C -0.993 175.314 176.300 0.011 0.000 0.965 73 R CA -0.788 55.320 56.100 0.014 0.000 0.867 73 R CB 1.351 31.659 30.300 0.013 0.000 1.176 73 R HN 0.633 nan 8.270 nan 0.000 0.447 74 D N 2.945 123.350 120.400 0.008 0.000 2.723 74 D HA -0.192 4.448 4.640 -0.000 0.000 0.236 74 D C -0.210 176.094 176.300 0.007 0.000 1.138 74 D CA 0.721 54.725 54.000 0.007 0.000 0.676 74 D CB -0.451 40.353 40.800 0.006 0.000 1.069 74 D HN 0.796 nan 8.370 nan 0.000 0.430 75 R N -2.350 118.155 120.500 0.008 0.000 3.878 75 R HA -0.230 4.110 4.340 -0.000 0.000 0.330 75 R C 0.450 176.755 176.300 0.009 0.000 1.186 75 R CA 1.101 57.206 56.100 0.008 0.000 0.885 75 R CB -2.058 28.246 30.300 0.006 0.000 1.377 75 R HN 0.608 nan 8.270 nan 0.000 0.523 76 R N 1.145 121.652 120.500 0.011 0.000 2.437 76 R HA 0.335 4.675 4.340 -0.000 0.000 0.310 76 R C -0.142 176.168 176.300 0.017 0.000 0.955 76 R CA -0.695 55.412 56.100 0.012 0.000 0.851 76 R CB 1.283 31.590 30.300 0.012 0.000 1.161 76 R HN 0.056 nan 8.270 nan 0.000 0.446 77 R N 4.935 125.444 120.500 0.015 0.000 2.401 77 R HA 0.180 4.519 4.340 -0.000 0.000 0.299 77 R C -0.627 175.686 176.300 0.021 0.000 1.064 77 R CA 0.165 56.276 56.100 0.019 0.000 1.000 77 R CB 0.394 30.700 30.300 0.011 0.000 0.973 77 R HN 0.602 nan 8.270 nan 0.000 0.438 78 I N 2.420 123.012 120.570 0.036 0.000 2.646 78 I HA 0.252 4.422 4.170 -0.000 0.000 0.299 78 I C -0.618 175.530 176.117 0.051 0.000 1.036 78 I CA -0.482 60.843 61.300 0.041 0.000 1.074 78 I CB 2.404 40.434 38.000 0.050 0.000 1.258 78 I HN 0.602 nan 8.210 nan 0.000 0.430 79 S N 5.076 120.790 115.700 0.024 0.000 2.616 79 S HA 0.551 5.021 4.470 -0.000 0.000 0.277 79 S C -1.205 173.423 174.600 0.048 0.000 1.234 79 S CA -0.317 57.868 58.200 -0.024 0.000 1.028 79 S CB 1.195 64.359 63.200 -0.058 0.000 0.988 79 S HN 0.493 nan 8.310 nan 0.000 0.522 80 Y N -0.144 120.149 120.300 -0.012 0.000 2.581 80 Y HA 0.823 5.373 4.550 0.000 0.000 0.345 80 Y C -1.150 174.739 175.900 -0.019 0.000 1.036 80 Y CA -1.447 56.644 58.100 -0.015 0.000 1.042 80 Y CB 0.847 39.298 38.460 -0.015 0.000 1.289 80 Y HN 0.586 nan 8.280 nan 0.000 0.471 81 I N 2.976 123.668 120.570 0.204 0.000 2.689 81 I HA 0.598 4.768 4.170 -0.000 0.000 0.299 81 I C -1.765 174.478 176.117 0.210 0.000 1.059 81 I CA -1.296 60.089 61.300 0.142 0.000 1.055 81 I CB 1.851 39.870 38.000 0.032 0.000 1.243 81 I HN 0.724 nan 8.210 nan 0.000 0.425 82 L N 7.670 128.993 121.223 0.166 0.000 2.381 82 L HA 0.529 4.869 4.340 -0.000 0.000 0.274 82 L C -1.356 175.523 176.870 0.015 0.000 0.988 82 L CA -0.642 54.249 54.840 0.084 0.000 0.824 82 L CB 1.797 43.915 42.059 0.098 0.000 1.263 82 L HN 0.444 nan 8.230 nan 0.000 0.410 83 L N 3.972 125.182 121.223 -0.021 0.000 2.319 83 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 83 L C -0.084 176.755 176.870 -0.052 0.000 1.005 83 L CA -0.354 54.435 54.840 -0.084 0.000 0.828 83 L CB 1.804 43.784 42.059 -0.132 0.000 1.227 83 L HN 0.515 nan 8.230 nan 0.000 0.415 84 R N 4.542 125.010 120.500 -0.054 0.000 2.198 84 R HA 0.590 4.930 4.340 -0.000 0.000 0.339 84 R C -1.299 174.998 176.300 -0.005 0.000 1.020 84 R CA -0.414 55.677 56.100 -0.016 0.000 0.864 84 R CB 0.498 30.791 30.300 -0.012 0.000 1.105 84 R HN 0.608 nan 8.270 nan 0.000 0.463 85 L N 4.471 125.727 121.223 0.055 0.000 2.307 85 L HA 0.492 4.832 4.340 -0.000 0.000 0.284 85 L C -0.214 176.733 176.870 0.129 0.000 1.023 85 L CA -0.761 54.149 54.840 0.117 0.000 0.810 85 L CB 1.704 43.896 42.059 0.221 0.000 1.231 85 L HN 0.519 nan 8.230 nan 0.000 0.423 86 K N 3.647 124.084 120.400 0.061 0.000 2.323 86 K HA 0.399 4.718 4.320 -0.000 0.000 0.259 86 K C -0.578 175.929 176.600 -0.155 0.000 0.947 86 K CA -0.802 55.470 56.287 -0.026 0.000 0.819 86 K CB 1.891 34.371 32.500 -0.033 0.000 1.109 86 K HN 0.549 nan 8.250 nan 0.000 0.429 87 R N 3.251 123.519 120.500 -0.387 0.000 2.438 87 R HA 0.216 4.556 4.340 -0.000 0.000 0.287 87 R C -1.089 174.996 176.300 -0.358 0.000 1.077 87 R CA -0.390 55.352 56.100 -0.597 0.000 1.034 87 R CB 0.775 30.432 30.300 -1.072 0.000 0.993 87 R HN 0.340 nan 8.270 nan 0.000 0.459 88 V N 5.696 125.384 119.914 -0.377 0.000 2.513 88 V HA 0.559 4.679 4.120 -0.000 0.000 0.299 88 V C -0.588 175.331 176.094 -0.291 0.000 1.035 88 V CA -0.332 61.816 62.300 -0.253 0.000 0.889 88 V CB 1.133 32.842 31.823 -0.190 0.000 0.988 88 V HN 0.849 nan 8.190 nan 0.000 0.440 89 Y N 0.000 120.260 120.300 -0.066 0.000 2.660 89 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 89 Y CA 0.000 58.073 58.100 -0.044 0.000 1.940 89 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 89 Y HN 0.000 nan 8.280 nan 0.000 0.758