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 1ic0_1_B DATA FIRST_RESID 2 DATA SEQUENCE HNFNVVINAY DTTIPELNVE GVTVKNIRAF NVLNEPETLV VKKGDAVKVV DATA SEQUENCE VENKSPISEG FSIDAFGVQE VIKAGETKTI SFTADKAGAF TIWCQLHPKN DATA SEQUENCE IHLPGTLNVV E 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.182 175.328 -0.244 0.000 0.993 2 H CA 0.000 55.953 56.048 -0.159 0.000 1.023 2 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 3 N N 0.245 118.686 118.700 -0.432 0.000 2.292 3 N HA 0.297 5.037 4.740 0.000 0.000 0.303 3 N C -1.471 173.826 175.510 -0.355 0.000 1.140 3 N CA -0.732 52.007 53.050 -0.519 0.000 0.788 3 N CB 2.019 40.146 38.487 -0.600 0.000 1.361 3 N HN -0.041 nan 8.380 nan 0.000 0.489 4 F N 0.913 120.797 119.950 -0.110 0.000 2.496 4 F HA 0.169 4.696 4.527 0.000 0.000 0.344 4 F C 0.767 176.532 175.800 -0.058 0.000 1.155 4 F CA -0.090 57.878 58.000 -0.053 0.000 1.302 4 F CB 0.375 39.364 39.000 -0.017 0.000 1.159 4 F HN 0.250 nan 8.300 nan 0.000 0.595 5 N N 1.635 120.457 118.700 0.203 0.000 2.540 5 N HA 0.361 5.101 4.740 0.000 0.000 0.275 5 N C -1.603 173.963 175.510 0.093 0.000 1.053 5 N CA -0.247 52.859 53.050 0.093 0.000 0.876 5 N CB 2.225 40.747 38.487 0.059 0.000 1.284 5 N HN 0.177 nan 8.380 nan 0.000 0.518 6 V N 2.269 122.219 119.914 0.060 0.000 2.448 6 V HA 0.432 4.552 4.120 0.000 0.000 0.295 6 V C 0.078 176.201 176.094 0.049 0.000 1.025 6 V CA -0.740 61.602 62.300 0.069 0.000 0.859 6 V CB 2.147 34.027 31.823 0.096 0.000 0.988 6 V HN 0.253 nan 8.190 nan 0.000 0.431 7 V N 6.189 126.140 119.914 0.062 0.000 2.483 7 V HA 0.509 4.629 4.120 0.000 0.000 0.295 7 V C -0.113 176.019 176.094 0.064 0.000 1.035 7 V CA -0.501 61.827 62.300 0.048 0.000 0.896 7 V CB 1.911 33.758 31.823 0.039 0.000 0.986 7 V HN 0.659 nan 8.190 nan 0.000 0.447 8 I N 5.030 125.629 120.570 0.049 0.000 2.312 8 I HA 0.421 4.592 4.170 0.000 0.000 0.290 8 I C -0.252 175.849 176.117 -0.028 0.000 1.008 8 I CA -0.236 61.089 61.300 0.041 0.000 1.226 8 I CB 0.997 39.045 38.000 0.080 0.000 1.371 8 I HN 0.586 nan 8.210 nan 0.000 0.468 9 N N 4.730 123.395 118.700 -0.058 0.000 2.269 9 N HA 0.666 5.406 4.740 0.000 0.000 0.304 9 N C -0.860 174.442 175.510 -0.347 0.000 1.072 9 N CA -0.481 52.444 53.050 -0.209 0.000 0.802 9 N CB 2.570 40.924 38.487 -0.222 0.000 1.348 9 N HN 0.603 nan 8.380 nan 0.000 0.484 10 A N 1.589 124.105 122.820 -0.506 0.000 2.325 10 A HA 0.729 5.050 4.320 0.000 0.000 0.333 10 A C -1.526 175.555 177.584 -0.838 0.000 1.155 10 A CA -0.366 51.359 52.037 -0.521 0.000 0.814 10 A CB 0.469 19.284 19.000 -0.309 0.000 1.206 10 A HN 0.626 nan 8.150 nan 0.000 0.482 11 Y N 0.383 120.387 120.300 -0.493 0.000 2.386 11 Y HA 0.417 4.967 4.550 0.000 0.000 0.334 11 Y C -0.584 175.027 175.900 -0.481 0.000 1.002 11 Y CA -0.805 57.080 58.100 -0.357 0.000 1.068 11 Y CB 2.296 40.613 38.460 -0.239 0.000 1.203 11 Y HN 0.678 nan 8.280 nan 0.000 0.443 12 D N 2.422 122.766 120.400 -0.093 0.000 2.477 12 D HA 0.293 4.934 4.640 0.000 0.000 0.239 12 D C -1.006 175.353 176.300 0.098 0.000 1.102 12 D CA -0.204 53.853 54.000 0.095 0.000 0.901 12 D CB 0.796 41.736 40.800 0.233 0.000 1.026 12 D HN 0.426 nan 8.370 nan 0.000 0.515 13 T N 2.786 117.393 114.554 0.089 0.000 2.758 13 T HA 0.508 4.858 4.350 0.000 0.000 0.285 13 T C -0.297 174.442 174.700 0.065 0.000 0.981 13 T CA -0.430 61.710 62.100 0.067 0.000 0.965 13 T CB 1.342 70.234 68.868 0.040 0.000 0.927 13 T HN 0.155 nan 8.240 nan 0.000 0.448 14 T N 4.717 119.303 114.554 0.053 0.000 2.965 14 T HA 0.447 4.797 4.350 0.000 0.000 0.306 14 T C -0.678 174.040 174.700 0.031 0.000 0.991 14 T CA -0.595 61.531 62.100 0.044 0.000 1.001 14 T CB 0.471 69.367 68.868 0.046 0.000 0.984 14 T HN 0.360 nan 8.240 nan 0.000 0.446 15 I N 5.458 126.042 120.570 0.025 0.000 2.563 15 I HA 0.291 4.461 4.170 0.000 0.000 0.276 15 I C -2.077 174.049 176.117 0.015 0.000 1.074 15 I CA -2.694 58.617 61.300 0.018 0.000 1.124 15 I CB 1.167 39.175 38.000 0.014 0.000 1.225 15 I HN 0.258 nan 8.210 nan 0.000 0.482 16 P HA -0.102 nan 4.420 nan 0.000 0.215 16 P C 0.195 177.501 177.300 0.010 0.000 1.157 16 P CA 1.360 64.467 63.100 0.012 0.000 0.868 16 P CB 0.640 32.347 31.700 0.012 0.000 0.788 17 E N -1.429 118.776 120.200 0.009 0.000 2.347 17 E HA 0.510 4.861 4.350 0.000 0.000 0.285 17 E C -2.134 174.470 176.600 0.006 0.000 0.925 17 E CA -0.729 55.675 56.400 0.007 0.000 0.779 17 E CB 1.069 30.773 29.700 0.006 0.000 1.233 17 E HN -0.207 nan 8.360 nan 0.000 0.414 18 L N 3.896 125.122 121.223 0.005 0.000 2.565 18 L HA 0.459 4.799 4.340 0.000 0.000 0.261 18 L C -2.001 174.871 176.870 0.003 0.000 0.932 18 L CA -0.500 54.343 54.840 0.005 0.000 0.878 18 L CB 1.987 44.049 42.059 0.005 0.000 1.333 18 L HN 0.540 nan 8.230 nan 0.000 0.409 19 N N 4.063 122.765 118.700 0.003 0.000 2.457 19 N HA 0.399 5.139 4.740 0.000 0.000 0.250 19 N C -1.619 173.892 175.510 0.001 0.000 0.982 19 N CA -0.148 52.903 53.050 0.002 0.000 0.941 19 N CB 1.307 39.795 38.487 0.002 0.000 1.120 19 N HN 0.430 nan 8.380 nan 0.000 0.505 20 V N 4.232 124.146 119.914 0.001 0.000 2.311 20 V HA 0.207 4.327 4.120 0.000 0.000 0.275 20 V C 0.195 176.288 176.094 -0.000 0.000 1.022 20 V CA -0.639 61.661 62.300 -0.000 0.000 0.830 20 V CB 0.312 32.135 31.823 -0.001 0.000 1.012 20 V HN 0.757 nan 8.190 nan 0.000 0.452 21 E N 3.984 124.184 120.200 -0.000 0.000 2.230 21 E HA -0.283 4.067 4.350 0.000 0.000 0.206 21 E C 1.312 177.912 176.600 -0.000 0.000 1.309 21 E CA 0.504 56.904 56.400 -0.000 0.000 0.697 21 E CB -1.303 28.397 29.700 -0.001 0.000 1.146 21 E HN 1.386 nan 8.360 nan 0.000 0.363 22 G N -1.420 107.380 108.800 0.000 0.000 2.284 22 G HA2 -0.383 3.578 3.960 0.000 0.000 0.261 22 G HA3 -0.383 3.578 3.960 0.000 0.000 0.261 22 G C 0.427 175.328 174.900 0.000 0.000 0.997 22 G CA 0.232 45.332 45.100 0.000 0.000 0.621 22 G HN 0.466 nan 8.290 nan 0.000 0.534 23 V N 2.213 122.127 119.914 -0.000 0.000 2.383 23 V HA 0.543 4.663 4.120 0.000 0.000 0.275 23 V C 0.535 176.629 176.094 0.000 0.000 1.036 23 V CA 0.102 62.402 62.300 -0.000 0.000 0.889 23 V CB 1.477 33.299 31.823 -0.001 0.000 0.985 23 V HN 0.263 nan 8.190 nan 0.000 0.459 24 T N 5.318 119.873 114.554 0.001 0.000 2.743 24 T HA 0.446 4.796 4.350 0.000 0.000 0.293 24 T C -0.091 174.610 174.700 0.001 0.000 0.945 24 T CA -0.255 61.846 62.100 0.001 0.000 1.030 24 T CB 1.125 69.994 68.868 0.002 0.000 0.912 24 T HN 0.661 nan 8.240 nan 0.000 0.483 25 V N 1.928 121.843 119.914 0.002 0.000 2.483 25 V HA 0.765 4.885 4.120 0.000 0.000 0.295 25 V C -0.533 175.564 176.094 0.004 0.000 1.035 25 V CA -0.914 61.387 62.300 0.002 0.000 0.896 25 V CB 1.298 33.122 31.823 0.001 0.000 0.986 25 V HN 0.755 nan 8.190 nan 0.000 0.447 26 K N 2.462 122.865 120.400 0.004 0.000 2.443 26 K HA 0.547 4.867 4.320 0.000 0.000 0.251 26 K C -0.387 176.218 176.600 0.008 0.000 0.972 26 K CA -1.013 55.278 56.287 0.006 0.000 0.833 26 K CB 1.456 33.959 32.500 0.005 0.000 1.317 26 K HN 0.717 nan 8.250 nan 0.000 0.441 27 N N 0.972 119.678 118.700 0.009 0.000 2.714 27 N HA -0.210 4.530 4.740 0.000 0.000 0.252 27 N C -0.835 174.684 175.510 0.014 0.000 1.014 27 N CA 0.862 53.919 53.050 0.012 0.000 0.735 27 N CB -1.200 37.293 38.487 0.010 0.000 0.924 27 N HN 0.498 nan 8.380 nan 0.000 0.540 28 I N 0.541 121.120 120.570 0.015 0.000 2.395 28 I HA 0.252 4.422 4.170 0.000 0.000 0.289 28 I C 0.943 177.076 176.117 0.027 0.000 1.023 28 I CA -0.208 61.102 61.300 0.018 0.000 1.350 28 I CB 1.212 39.220 38.000 0.013 0.000 1.409 28 I HN -0.075 nan 8.210 nan 0.000 0.507 29 R N 5.442 125.963 120.500 0.034 0.000 2.695 29 R HA 0.646 4.986 4.340 0.000 0.000 0.288 29 R C -1.933 174.406 176.300 0.064 0.000 1.344 29 R CA -0.498 55.632 56.100 0.050 0.000 1.005 29 R CB 1.688 32.014 30.300 0.044 0.000 1.233 29 R HN 0.741 nan 8.270 nan 0.000 0.442 30 A N 4.325 127.193 122.820 0.079 0.000 2.398 30 A HA 0.701 5.021 4.320 0.000 0.000 0.301 30 A C -1.793 175.876 177.584 0.141 0.000 1.041 30 A CA -0.620 51.473 52.037 0.093 0.000 0.711 30 A CB 1.241 20.266 19.000 0.043 0.000 1.240 30 A HN 0.520 nan 8.150 nan 0.000 0.420 31 F N 3.495 123.465 119.950 0.033 0.000 2.493 31 F HA 0.649 5.177 4.527 0.000 0.000 0.329 31 F C -0.554 175.275 175.800 0.048 0.000 1.126 31 F CA -0.319 57.704 58.000 0.040 0.000 0.937 31 F CB 1.408 40.417 39.000 0.016 0.000 1.146 31 F HN 0.642 nan 8.300 nan 0.000 0.442 32 N N 3.792 122.222 118.700 -0.450 0.000 2.610 32 N HA 0.553 5.294 4.740 0.000 0.000 0.264 32 N C -1.962 173.372 175.510 -0.292 0.000 1.348 32 N CA -0.583 52.356 53.050 -0.185 0.000 0.819 32 N CB 2.703 41.163 38.487 -0.045 0.000 1.521 32 N HN 0.293 nan 8.380 nan 0.000 0.497 33 V N 1.782 121.612 119.914 -0.141 0.000 2.588 33 V HA 0.579 4.699 4.120 0.000 0.000 0.304 33 V C -0.504 175.444 176.094 -0.243 0.000 1.042 33 V CA -0.577 61.565 62.300 -0.264 0.000 0.877 33 V CB 1.862 33.434 31.823 -0.417 0.000 0.996 33 V HN 0.414 nan 8.190 nan 0.000 0.425 34 L N 3.673 124.833 121.223 -0.105 0.000 2.370 34 L HA 0.629 4.969 4.340 0.000 0.000 0.266 34 L C -0.724 176.186 176.870 0.067 0.000 1.002 34 L CA -0.845 54.010 54.840 0.024 0.000 0.818 34 L CB 2.417 44.531 42.059 0.092 0.000 1.325 34 L HN 0.481 nan 8.230 nan 0.000 0.418 35 N N 1.469 120.260 118.700 0.152 0.000 2.419 35 N HA 0.334 5.074 4.740 0.000 0.000 0.264 35 N C -1.112 174.475 175.510 0.130 0.000 1.031 35 N CA -0.336 52.824 53.050 0.183 0.000 0.951 35 N CB 1.157 39.795 38.487 0.253 0.000 1.101 35 N HN 0.501 nan 8.380 nan 0.000 0.488 36 E N 2.684 122.952 120.200 0.113 0.000 2.186 36 E HA 0.287 4.637 4.350 0.000 0.000 0.255 36 E C -2.328 174.322 176.600 0.083 0.000 0.881 36 E CA -1.707 54.746 56.400 0.088 0.000 0.752 36 E CB 1.978 31.729 29.700 0.086 0.000 1.176 36 E HN 0.416 nan 8.360 nan 0.000 0.421 37 P HA 0.109 nan 4.420 nan 0.000 0.276 37 P C -0.202 177.139 177.300 0.068 0.000 1.252 37 P CA -0.191 62.945 63.100 0.060 0.000 0.802 37 P CB 1.448 33.176 31.700 0.045 0.000 1.035 38 E N -0.479 119.753 120.200 0.053 0.000 2.190 38 E HA 0.031 4.381 4.350 0.000 0.000 0.191 38 E C 0.092 176.709 176.600 0.029 0.000 0.978 38 E CA 0.872 57.306 56.400 0.058 0.000 0.839 38 E CB 0.005 29.736 29.700 0.050 0.000 0.787 38 E HN 0.462 nan 8.360 nan 0.000 0.473 39 T N 1.622 116.178 114.554 0.004 0.000 2.824 39 T HA 0.521 4.871 4.350 0.000 0.000 0.280 39 T C -0.374 174.271 174.700 -0.091 0.000 0.995 39 T CA -0.454 61.633 62.100 -0.021 0.000 1.009 39 T CB 1.205 70.069 68.868 -0.007 0.000 0.955 39 T HN -0.038 nan 8.240 nan 0.000 0.452 40 L N 2.861 124.001 121.223 -0.138 0.000 2.381 40 L HA 0.708 5.048 4.340 0.000 0.000 0.274 40 L C -0.886 175.893 176.870 -0.152 0.000 0.988 40 L CA -1.163 53.466 54.840 -0.353 0.000 0.824 40 L CB 2.000 43.720 42.059 -0.566 0.000 1.263 40 L HN 0.326 nan 8.230 nan 0.000 0.410 41 V N 3.659 123.532 119.914 -0.068 0.000 2.540 41 V HA 0.696 4.816 4.120 0.000 0.000 0.302 41 V C -0.082 176.113 176.094 0.169 0.000 1.035 41 V CA -0.614 61.725 62.300 0.066 0.000 0.873 41 V CB 2.208 34.075 31.823 0.073 0.000 0.992 41 V HN 0.572 nan 8.190 nan 0.000 0.428 42 V N 1.615 121.621 119.914 0.152 0.000 3.160 42 V HA 0.744 4.865 4.120 0.000 0.000 0.310 42 V C -0.816 175.344 176.094 0.109 0.000 1.181 42 V CA -1.133 61.260 62.300 0.156 0.000 1.047 42 V CB 2.438 34.349 31.823 0.146 0.000 1.068 42 V HN 0.608 nan 8.190 nan 0.000 0.441 43 K N 1.665 122.112 120.400 0.078 0.000 2.172 43 K HA 0.351 4.671 4.320 0.000 0.000 0.276 43 K C -0.256 176.384 176.600 0.066 0.000 1.013 43 K CA -0.477 55.850 56.287 0.067 0.000 0.913 43 K CB 1.549 34.076 32.500 0.045 0.000 1.055 43 K HN 0.880 nan 8.250 nan 0.000 0.461 44 K N 0.947 121.399 120.400 0.087 0.000 2.453 44 K HA 0.006 4.326 4.320 0.000 0.000 0.280 44 K C 0.685 177.326 176.600 0.068 0.000 1.045 44 K CA 1.232 57.580 56.287 0.103 0.000 1.059 44 K CB -0.023 32.549 32.500 0.120 0.000 0.901 44 K HN 0.807 nan 8.250 nan 0.000 0.475 45 G N 3.734 112.569 108.800 0.058 0.000 2.561 45 G HA2 -0.265 3.695 3.960 0.000 0.000 0.203 45 G HA3 -0.265 3.695 3.960 0.000 0.000 0.203 45 G C -0.600 174.299 174.900 -0.000 0.000 1.101 45 G CA -0.026 45.095 45.100 0.036 0.000 0.711 45 G HN 0.833 nan 8.290 nan 0.000 0.511 46 D N 1.745 122.134 120.400 -0.018 0.000 2.382 46 D HA 0.562 5.202 4.640 0.000 0.000 0.240 46 D C 0.514 176.746 176.300 -0.113 0.000 1.146 46 D CA 0.373 54.341 54.000 -0.052 0.000 0.897 46 D CB 1.017 41.788 40.800 -0.048 0.000 1.197 46 D HN 1.016 nan 8.370 nan 0.000 0.432 47 A N 1.397 124.140 122.820 -0.128 0.000 2.363 47 A HA 0.511 4.831 4.320 0.000 0.000 0.270 47 A C -0.215 177.198 177.584 -0.286 0.000 1.121 47 A CA -0.814 51.102 52.037 -0.201 0.000 0.800 47 A CB 0.542 19.462 19.000 -0.132 0.000 1.052 47 A HN 0.448 nan 8.150 nan 0.000 0.493 48 V N 3.062 122.664 119.914 -0.521 0.000 2.547 48 V HA 0.452 4.572 4.120 0.000 0.000 0.299 48 V C -0.099 175.755 176.094 -0.400 0.000 1.040 48 V CA -0.725 61.257 62.300 -0.530 0.000 0.913 48 V CB 1.668 32.922 31.823 -0.948 0.000 0.992 48 V HN 0.813 nan 8.190 nan 0.000 0.449 49 K N 3.218 123.499 120.400 -0.198 0.000 2.579 49 K HA 0.553 4.873 4.320 0.000 0.000 0.250 49 K C -1.495 175.091 176.600 -0.022 0.000 0.952 49 K CA -0.415 55.795 56.287 -0.129 0.000 0.857 49 K CB 2.125 34.511 32.500 -0.189 0.000 1.123 49 K HN 0.444 nan 8.250 nan 0.000 0.433 50 V N 3.145 123.071 119.914 0.021 0.000 2.378 50 V HA 0.272 4.392 4.120 0.000 0.000 0.288 50 V C 0.099 176.143 176.094 -0.083 0.000 1.016 50 V CA -1.037 61.282 62.300 0.032 0.000 0.840 50 V CB 1.756 33.590 31.823 0.017 0.000 0.994 50 V HN 0.351 nan 8.190 nan 0.000 0.431 51 V N 6.161 126.036 119.914 -0.064 0.000 2.299 51 V HA 0.202 4.322 4.120 0.000 0.000 0.255 51 V C 0.212 176.250 176.094 -0.093 0.000 1.100 51 V CA -0.340 61.910 62.300 -0.083 0.000 0.938 51 V CB 1.117 32.902 31.823 -0.064 0.000 1.139 51 V HN 0.641 nan 8.190 nan 0.000 0.490 52 V N 4.732 124.551 119.914 -0.159 0.000 2.408 52 V HA 0.246 4.366 4.120 0.000 0.000 0.267 52 V C 0.451 176.498 176.094 -0.077 0.000 1.047 52 V CA -0.292 61.914 62.300 -0.156 0.000 0.937 52 V CB 1.250 32.893 31.823 -0.300 0.000 0.999 52 V HN 0.906 nan 8.190 nan 0.000 0.472 53 E N 4.654 124.833 120.200 -0.035 0.000 2.092 53 E HA 0.225 4.575 4.350 0.000 0.000 0.271 53 E C -0.362 176.237 176.600 -0.001 0.000 0.919 53 E CA -0.645 55.744 56.400 -0.017 0.000 0.760 53 E CB 0.673 30.368 29.700 -0.009 0.000 1.106 53 E HN 0.672 nan 8.360 nan 0.000 0.408 54 N N 4.422 123.123 118.700 0.001 0.000 2.439 54 N HA 0.058 4.799 4.740 0.000 0.000 0.243 54 N C -0.250 175.261 175.510 0.001 0.000 1.088 54 N CA -0.004 53.055 53.050 0.015 0.000 0.940 54 N CB 0.707 39.212 38.487 0.030 0.000 1.180 54 N HN 0.416 nan 8.380 nan 0.000 0.505 55 K N 0.887 121.278 120.400 -0.014 0.000 2.387 55 K HA 0.081 4.401 4.320 0.000 0.000 0.198 55 K C 0.223 176.793 176.600 -0.050 0.000 1.022 55 K CA -0.147 56.120 56.287 -0.034 0.000 1.128 55 K CB 0.306 32.777 32.500 -0.049 0.000 0.853 55 K HN 0.377 nan 8.250 nan 0.000 0.523 56 S N 2.093 117.774 115.700 -0.032 0.000 2.565 56 S HA 0.136 4.607 4.470 0.000 0.000 0.276 56 S C -1.550 173.053 174.600 0.004 0.000 1.326 56 S CA -1.587 56.596 58.200 -0.029 0.000 1.045 56 S CB 0.754 63.958 63.200 0.007 0.000 0.918 56 S HN 0.043 nan 8.310 nan 0.000 0.505 57 P HA 0.042 nan 4.420 nan 0.000 0.236 57 P C 0.192 177.514 177.300 0.037 0.000 1.172 57 P CA 0.736 63.848 63.100 0.020 0.000 0.759 57 P CB -0.563 31.152 31.700 0.024 0.000 0.843 58 I N -6.111 114.495 120.570 0.060 0.000 3.191 58 I HA 0.463 4.633 4.170 0.000 0.000 0.313 58 I C -0.612 175.570 176.117 0.109 0.000 1.193 58 I CA -1.521 59.829 61.300 0.083 0.000 0.968 58 I CB 1.867 39.928 38.000 0.102 0.000 1.262 58 I HN -0.457 nan 8.210 nan 0.000 0.456 59 S N 2.030 117.794 115.700 0.107 0.000 2.549 59 S HA 0.196 4.666 4.470 0.000 0.000 0.286 59 S C -0.309 174.372 174.600 0.135 0.000 1.314 59 S CA -0.313 57.942 58.200 0.091 0.000 1.062 59 S CB -0.002 63.232 63.200 0.056 0.000 0.865 59 S HN 0.462 nan 8.310 nan 0.000 0.498 60 E N 0.923 121.187 120.200 0.107 0.000 2.277 60 E HA 0.556 4.906 4.350 0.000 0.000 0.266 60 E C 0.153 176.773 176.600 0.034 0.000 0.901 60 E CA -0.651 55.829 56.400 0.133 0.000 0.782 60 E CB 1.967 31.808 29.700 0.235 0.000 1.228 60 E HN 0.660 nan 8.360 nan 0.000 0.424 61 G N 0.504 109.267 108.800 -0.062 0.000 2.410 61 G HA2 0.588 4.548 3.960 0.000 0.000 0.330 61 G HA3 0.588 4.548 3.960 0.000 0.000 0.330 61 G C -1.429 173.420 174.900 -0.084 0.000 1.142 61 G CA -0.438 44.577 45.100 -0.142 0.000 0.902 61 G HN 0.301 nan 8.290 nan 0.000 0.491 62 F N 1.490 121.284 119.950 -0.261 0.000 2.745 62 F HA 0.572 5.099 4.527 0.000 0.000 0.343 62 F C -0.283 175.325 175.800 -0.320 0.000 1.196 62 F CA -0.504 57.357 58.000 -0.233 0.000 1.021 62 F CB 1.648 40.584 39.000 -0.107 0.000 1.297 62 F HN 0.428 nan 8.300 nan 0.000 0.486 63 S N 6.120 121.408 115.700 -0.687 0.000 2.570 63 S HA 0.763 5.233 4.470 0.000 0.000 0.286 63 S C -0.852 173.491 174.600 -0.428 0.000 1.099 63 S CA -0.659 57.170 58.200 -0.619 0.000 0.913 63 S CB 2.106 64.666 63.200 -1.067 0.000 1.085 63 S HN 0.492 nan 8.310 nan 0.000 0.480 64 I N 2.251 122.725 120.570 -0.160 0.000 2.642 64 I HA 0.166 4.336 4.170 0.000 0.000 0.273 64 I C -0.413 175.723 176.117 0.032 0.000 1.208 64 I CA -0.486 60.814 61.300 0.000 0.000 1.037 64 I CB 1.453 39.382 38.000 -0.118 0.000 1.253 64 I HN 0.418 nan 8.210 nan 0.000 0.504 65 D N 3.762 124.254 120.400 0.154 0.000 2.204 65 D HA -0.288 4.352 4.640 0.000 0.000 0.189 65 D C 2.279 178.510 176.300 -0.116 0.000 1.006 65 D CA 2.233 56.271 54.000 0.064 0.000 0.855 65 D CB 0.003 40.870 40.800 0.111 0.000 0.946 65 D HN 0.641 nan 8.370 nan 0.000 0.448 66 A N -0.283 122.385 122.820 -0.253 0.000 2.054 66 A HA -0.204 4.116 4.320 0.000 0.000 0.223 66 A C 1.291 178.271 177.584 -1.007 0.000 1.169 66 A CA 1.394 52.995 52.037 -0.727 0.000 0.655 66 A CB -0.735 17.452 19.000 -1.355 0.000 0.812 66 A HN 0.321 nan 8.150 nan 0.000 0.462 67 F N -1.059 118.726 119.950 -0.276 0.000 2.881 67 F HA 0.455 4.983 4.527 0.000 0.000 0.343 67 F C 1.440 177.139 175.800 -0.167 0.000 1.233 67 F CA -0.156 57.714 58.000 -0.217 0.000 1.262 67 F CB -0.026 38.806 39.000 -0.280 0.000 0.980 67 F HN 0.211 nan 8.300 nan 0.000 0.506 68 G N 1.233 110.010 108.800 -0.039 0.000 2.416 68 G HA2 -0.271 3.689 3.960 0.000 0.000 0.301 68 G HA3 -0.271 3.689 3.960 0.000 0.000 0.301 68 G C -0.099 174.787 174.900 -0.023 0.000 0.985 68 G CA 0.283 45.372 45.100 -0.019 0.000 0.934 68 G HN 0.261 nan 8.290 nan 0.000 0.513 69 V N -0.115 119.758 119.914 -0.068 0.000 2.407 69 V HA 0.657 4.777 4.120 0.000 0.000 0.278 69 V C 0.360 176.405 176.094 -0.082 0.000 1.037 69 V CA 0.027 62.277 62.300 -0.084 0.000 0.900 69 V CB 1.773 33.471 31.823 -0.208 0.000 0.983 69 V HN 0.550 nan 8.190 nan 0.000 0.459 70 Q N 3.567 123.333 119.800 -0.057 0.000 3.088 70 Q HA 0.288 4.628 4.340 0.000 0.000 0.205 70 Q C -1.279 174.682 176.000 -0.065 0.000 0.782 70 Q CA -0.300 55.436 55.803 -0.111 0.000 0.897 70 Q CB 1.171 29.831 28.738 -0.131 0.000 1.495 70 Q HN 0.782 nan 8.270 nan 0.000 0.459 71 E N 1.035 121.218 120.200 -0.029 0.000 2.299 71 E HA 0.631 4.981 4.350 0.000 0.000 0.260 71 E C -0.877 175.703 176.600 -0.033 0.000 0.944 71 E CA -0.952 55.438 56.400 -0.017 0.000 0.815 71 E CB 2.463 32.168 29.700 0.007 0.000 1.252 71 E HN 0.287 nan 8.360 nan 0.000 0.418 72 V N 2.021 121.918 119.914 -0.029 0.000 2.488 72 V HA 0.299 4.419 4.120 0.000 0.000 0.293 72 V C -0.703 175.385 176.094 -0.011 0.000 1.027 72 V CA -0.671 61.612 62.300 -0.029 0.000 0.862 72 V CB 1.117 32.917 31.823 -0.038 0.000 1.008 72 V HN 0.439 nan 8.190 nan 0.000 0.428 73 I N 4.628 125.200 120.570 0.004 0.000 2.321 73 I HA 0.404 4.574 4.170 0.000 0.000 0.291 73 I C 0.548 176.677 176.117 0.019 0.000 0.998 73 I CA -0.211 61.092 61.300 0.005 0.000 1.227 73 I CB 1.053 39.054 38.000 0.003 0.000 1.368 73 I HN 0.445 nan 8.210 nan 0.000 0.466 74 K N 3.899 124.306 120.400 0.012 0.000 2.219 74 K HA 0.578 4.898 4.320 0.000 0.000 0.258 74 K C 0.235 176.847 176.600 0.021 0.000 1.008 74 K CA -0.639 55.659 56.287 0.019 0.000 0.928 74 K CB 0.563 33.069 32.500 0.011 0.000 0.983 74 K HN 0.739 nan 8.250 nan 0.000 0.484 75 A N 1.113 123.949 122.820 0.026 0.000 2.584 75 A HA 0.233 4.553 4.320 0.000 0.000 0.239 75 A C 1.261 178.851 177.584 0.010 0.000 1.043 75 A CA 0.908 52.958 52.037 0.022 0.000 0.756 75 A CB -0.958 18.055 19.000 0.023 0.000 0.963 75 A HN 0.945 nan 8.150 nan 0.000 0.511 76 G N 1.099 109.902 108.800 0.004 0.000 2.175 76 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 76 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 76 G C 0.215 175.113 174.900 -0.003 0.000 0.979 76 G CA 0.907 46.006 45.100 -0.002 0.000 0.663 76 G HN 1.171 nan 8.290 nan 0.000 0.533 77 E N -0.279 119.921 120.200 -0.001 0.000 2.254 77 E HA 0.684 5.034 4.350 0.000 0.000 0.261 77 E C -0.259 176.334 176.600 -0.012 0.000 1.051 77 E CA -0.294 56.103 56.400 -0.006 0.000 0.902 77 E CB 1.095 30.793 29.700 -0.004 0.000 1.168 77 E HN 0.110 nan 8.360 nan 0.000 0.423 78 T N 1.812 116.355 114.554 -0.018 0.000 2.908 78 T HA 0.476 4.826 4.350 0.000 0.000 0.290 78 T C -1.075 173.602 174.700 -0.037 0.000 1.034 78 T CA -0.757 61.327 62.100 -0.028 0.000 1.010 78 T CB 1.378 70.231 68.868 -0.025 0.000 1.068 78 T HN 0.364 nan 8.240 nan 0.000 0.481 79 K N 1.522 121.887 120.400 -0.058 0.000 2.588 79 K HA 0.387 4.707 4.320 0.000 0.000 0.250 79 K C -1.274 175.270 176.600 -0.093 0.000 0.972 79 K CA -0.446 55.801 56.287 -0.067 0.000 0.821 79 K CB 1.445 33.904 32.500 -0.068 0.000 1.249 79 K HN 0.578 nan 8.250 nan 0.000 0.442 80 T N 5.006 119.518 114.554 -0.070 0.000 2.749 80 T HA 0.367 4.718 4.350 0.000 0.000 0.295 80 T C 0.069 174.734 174.700 -0.058 0.000 0.936 80 T CA -0.156 61.901 62.100 -0.073 0.000 1.060 80 T CB 0.024 68.859 68.868 -0.056 0.000 0.904 80 T HN 0.371 nan 8.240 nan 0.000 0.500 81 I N 3.775 124.305 120.570 -0.068 0.000 2.362 81 I HA 0.367 4.537 4.170 0.000 0.000 0.289 81 I C 0.367 176.551 176.117 0.111 0.000 0.994 81 I CA -0.550 60.755 61.300 0.009 0.000 1.158 81 I CB 1.366 39.328 38.000 -0.063 0.000 1.315 81 I HN 0.612 nan 8.210 nan 0.000 0.451 82 S N 6.267 122.054 115.700 0.144 0.000 2.542 82 S HA 0.907 5.377 4.470 0.000 0.000 0.293 82 S C -0.694 174.059 174.600 0.254 0.000 1.089 82 S CA -0.621 57.641 58.200 0.102 0.000 0.961 82 S CB 2.096 65.296 63.200 -0.001 0.000 1.062 82 S HN 0.555 nan 8.310 nan 0.000 0.483 83 F N -2.034 117.903 119.950 -0.021 0.000 2.877 83 F HA 0.771 5.298 4.527 0.000 0.000 0.319 83 F C -1.235 174.525 175.800 -0.066 0.000 1.174 83 F CA -0.979 57.007 58.000 -0.024 0.000 0.903 83 F CB 0.924 39.914 39.000 -0.017 0.000 1.357 83 F HN 0.464 nan 8.300 nan 0.000 0.472 84 T N 1.433 116.015 114.554 0.047 0.000 2.786 84 T HA 0.672 5.022 4.350 0.000 0.000 0.283 84 T C -0.251 174.433 174.700 -0.027 0.000 0.992 84 T CA -0.253 61.805 62.100 -0.070 0.000 0.954 84 T CB 1.319 70.203 68.868 0.026 0.000 0.934 84 T HN 0.932 nan 8.240 nan 0.000 0.440 85 A N 3.046 125.736 122.820 -0.217 0.000 2.990 85 A HA 0.302 4.623 4.320 0.000 0.000 0.282 85 A C 0.993 178.659 177.584 0.137 0.000 1.688 85 A CA -0.602 51.288 52.037 -0.246 0.000 1.391 85 A CB -0.740 18.113 19.000 -0.245 0.000 1.112 85 A HN 0.885 nan 8.150 nan 0.000 0.588 86 D N 0.456 121.047 120.400 0.319 0.000 2.319 86 D HA 0.083 4.723 4.640 0.000 0.000 0.230 86 D C 0.401 176.849 176.300 0.248 0.000 1.094 86 D CA 0.308 54.447 54.000 0.231 0.000 0.856 86 D CB 0.158 41.064 40.800 0.178 0.000 0.915 86 D HN 0.426 nan 8.370 nan 0.000 0.517 87 K N 0.274 120.900 120.400 0.378 0.000 2.427 87 K HA 0.646 4.966 4.320 0.000 0.000 0.252 87 K C -1.316 175.537 176.600 0.422 0.000 0.931 87 K CA -1.004 55.453 56.287 0.284 0.000 0.793 87 K CB 2.078 34.627 32.500 0.081 0.000 1.211 87 K HN 0.012 nan 8.250 nan 0.000 0.426 88 A N 2.044 125.065 122.820 0.335 0.000 2.316 88 A HA 0.812 5.132 4.320 0.000 0.000 0.284 88 A C 0.286 178.088 177.584 0.362 0.000 1.115 88 A CA 0.530 52.762 52.037 0.325 0.000 0.812 88 A CB 0.602 19.710 19.000 0.179 0.000 1.064 88 A HN 1.026 nan 8.150 nan 0.000 0.489 89 G N -1.079 107.849 108.800 0.212 0.000 2.325 89 G HA2 0.567 4.527 3.960 0.000 0.000 0.285 89 G HA3 0.567 4.527 3.960 0.000 0.000 0.285 89 G C -0.621 174.008 174.900 -0.452 0.000 1.303 89 G CA -0.060 44.927 45.100 -0.188 0.000 0.970 89 G HN 2.104 nan 8.290 nan 0.000 0.490 90 A N -0.459 121.874 122.820 -0.812 0.000 2.318 90 A HA 0.891 5.211 4.320 0.000 0.000 0.317 90 A C -1.129 175.931 177.584 -0.874 0.000 1.159 90 A CA -0.473 51.227 52.037 -0.562 0.000 0.799 90 A CB 0.505 19.344 19.000 -0.269 0.000 1.194 90 A HN 1.223 nan 8.150 nan 0.000 0.479 91 F N 0.678 120.678 119.950 0.083 0.000 2.540 91 F HA 0.444 4.972 4.527 0.000 0.000 0.317 91 F C 0.695 176.520 175.800 0.042 0.000 1.104 91 F CA -0.549 57.492 58.000 0.070 0.000 0.913 91 F CB 2.244 41.338 39.000 0.156 0.000 1.170 91 F HN 0.410 nan 8.300 nan 0.000 0.450 92 T N 4.215 118.856 114.554 0.145 0.000 2.834 92 T HA 0.352 4.702 4.350 0.000 0.000 0.298 92 T C 0.189 174.986 174.700 0.163 0.000 0.966 92 T CA 0.023 62.170 62.100 0.078 0.000 1.141 92 T CB 0.032 68.869 68.868 -0.052 0.000 0.905 92 T HN 0.317 nan 8.240 nan 0.000 0.535 93 I N 5.737 126.352 120.570 0.075 0.000 2.315 93 I HA 0.443 4.613 4.170 0.000 0.000 0.291 93 I C -0.047 176.085 176.117 0.026 0.000 1.006 93 I CA -0.585 60.665 61.300 -0.084 0.000 1.265 93 I CB 0.557 38.413 38.000 -0.241 0.000 1.387 93 I HN 0.663 nan 8.210 nan 0.000 0.475 94 W N 5.766 126.857 121.300 -0.348 0.000 3.047 94 W HA 0.452 5.112 4.660 0.000 0.000 0.341 94 W C -1.623 174.687 176.519 -0.349 0.000 1.225 94 W CA -2.092 55.076 57.345 -0.295 0.000 1.150 94 W CB 0.639 29.986 29.460 -0.189 0.000 1.470 94 W HN 0.441 nan 8.180 nan 0.000 0.578 95 C N 4.847 123.931 119.300 -0.359 0.000 2.265 95 C HA 0.209 4.669 4.460 0.000 0.000 0.332 95 C C 1.616 176.357 174.990 -0.415 0.000 1.248 95 C CA -0.239 58.455 59.018 -0.539 0.000 1.727 95 C CB -0.009 27.297 27.740 -0.723 0.000 2.348 95 C HN 0.619 nan 8.230 nan 0.000 0.519 96 Q N 4.114 123.506 119.800 -0.679 0.000 2.482 96 Q HA -0.030 4.310 4.340 0.000 0.000 0.209 96 Q C 0.602 176.469 176.000 -0.222 0.000 0.961 96 Q CA 0.948 56.433 55.803 -0.531 0.000 0.945 96 Q CB -0.094 28.245 28.738 -0.666 0.000 1.012 96 Q HN 0.727 nan 8.270 nan 0.000 0.515 97 L N -0.243 120.797 121.223 -0.304 0.000 2.357 97 L HA 0.257 4.597 4.340 0.000 0.000 0.211 97 L C 0.442 177.199 176.870 -0.188 0.000 1.075 97 L CA 0.893 55.541 54.840 -0.321 0.000 0.830 97 L CB -0.122 41.595 42.059 -0.569 0.000 0.996 97 L HN 0.240 nan 8.230 nan 0.000 0.467 98 H N -2.270 116.848 119.070 0.080 0.000 2.864 98 H HA 0.450 5.006 4.556 0.000 0.000 0.354 98 H C -2.191 173.216 175.328 0.130 0.000 1.208 98 H CA -2.466 53.655 56.048 0.120 0.000 1.191 98 H CB 0.393 30.266 29.762 0.186 0.000 1.889 98 H HN -0.235 nan 8.280 nan 0.000 0.574 99 P HA -0.010 nan 4.420 nan 0.000 0.268 99 P C 0.323 177.741 177.300 0.197 0.000 1.204 99 P CA -0.144 63.067 63.100 0.184 0.000 0.768 99 P CB 0.856 32.642 31.700 0.144 0.000 0.842 100 K N 2.421 122.911 120.400 0.149 0.000 2.280 100 K HA -0.110 4.210 4.320 0.000 0.000 0.202 100 K C 0.998 177.675 176.600 0.129 0.000 1.047 100 K CA 1.144 57.512 56.287 0.135 0.000 0.942 100 K CB -0.249 32.296 32.500 0.075 0.000 0.739 100 K HN 0.560 nan 8.250 nan 0.000 0.457 101 N N 0.325 119.094 118.700 0.116 0.000 2.268 101 N HA -0.015 4.726 4.740 0.000 0.000 0.204 101 N C 1.009 176.596 175.510 0.128 0.000 1.124 101 N CA 0.149 53.260 53.050 0.102 0.000 0.838 101 N CB 0.278 38.807 38.487 0.069 0.000 0.994 101 N HN 0.045 nan 8.380 nan 0.000 0.489 102 I N -0.021 120.656 120.570 0.178 0.000 3.366 102 I HA 0.078 4.248 4.170 0.000 0.000 0.267 102 I C 0.331 176.593 176.117 0.242 0.000 1.149 102 I CA 0.418 61.846 61.300 0.214 0.000 1.436 102 I CB -0.832 37.315 38.000 0.245 0.000 1.379 102 I HN 0.215 nan 8.210 nan 0.000 0.460 103 H N 3.076 122.254 119.070 0.180 0.000 2.746 103 H HA 0.429 4.985 4.556 0.000 0.000 0.269 103 H C -0.287 175.124 175.328 0.139 0.000 1.248 103 H CA -0.508 55.647 56.048 0.179 0.000 1.258 103 H CB 0.172 30.090 29.762 0.260 0.000 1.441 103 H HN 0.038 nan 8.280 nan 0.000 0.508 104 L N 6.714 128.135 121.223 0.331 0.000 2.499 104 L HA 0.117 4.457 4.340 0.000 0.000 0.273 104 L C -1.896 175.101 176.870 0.212 0.000 1.195 104 L CA -1.763 53.205 54.840 0.212 0.000 0.882 104 L CB 0.204 42.340 42.059 0.129 0.000 1.133 104 L HN 0.571 nan 8.230 nan 0.000 0.483 105 P HA 0.261 nan 4.420 nan 0.000 0.274 105 P C -0.091 177.249 177.300 0.067 0.000 1.256 105 P CA -0.312 62.841 63.100 0.088 0.000 0.795 105 P CB 0.875 32.617 31.700 0.069 0.000 1.038 106 G N -1.035 107.789 108.800 0.041 0.000 3.243 106 G HA2 0.691 4.652 3.960 0.000 0.000 0.248 106 G HA3 0.691 4.652 3.960 0.000 0.000 0.248 106 G C -1.454 173.457 174.900 0.019 0.000 1.267 106 G CA -0.513 44.606 45.100 0.030 0.000 0.906 106 G HN 0.431 nan 8.290 nan 0.000 0.592 107 T N -0.055 114.510 114.554 0.018 0.000 2.993 107 T HA 0.450 4.800 4.350 0.000 0.000 0.312 107 T C -1.640 173.093 174.700 0.054 0.000 1.115 107 T CA -0.300 61.820 62.100 0.033 0.000 1.027 107 T CB 1.917 70.793 68.868 0.014 0.000 1.116 107 T HN 0.555 nan 8.240 nan 0.000 0.464 108 L N 3.620 124.921 121.223 0.130 0.000 2.294 108 L HA 0.562 4.902 4.340 0.000 0.000 0.283 108 L C -0.803 176.219 176.870 0.253 0.000 1.015 108 L CA -0.332 54.623 54.840 0.191 0.000 0.831 108 L CB 0.625 42.856 42.059 0.287 0.000 1.217 108 L HN 0.494 nan 8.230 nan 0.000 0.420 109 N N 4.644 123.438 118.700 0.157 0.000 2.425 109 N HA 0.351 5.091 4.740 0.000 0.000 0.268 109 N C -1.220 174.405 175.510 0.191 0.000 0.991 109 N CA -0.314 52.818 53.050 0.136 0.000 0.931 109 N CB 2.344 40.867 38.487 0.061 0.000 1.130 109 N HN 0.360 nan 8.380 nan 0.000 0.493 110 V N 3.193 123.270 119.914 0.272 0.000 2.311 110 V HA 0.243 4.363 4.120 0.000 0.000 0.275 110 V C 0.535 176.741 176.094 0.186 0.000 1.022 110 V CA -0.767 61.697 62.300 0.274 0.000 0.830 110 V CB 1.336 33.435 31.823 0.460 0.000 1.012 110 V HN 0.278 nan 8.190 nan 0.000 0.452 111 V N 4.334 124.325 119.914 0.129 0.000 2.732 111 V HA 0.294 4.414 4.120 0.000 0.000 0.297 111 V C 0.801 176.949 176.094 0.090 0.000 1.060 111 V CA -0.623 61.732 62.300 0.092 0.000 1.038 111 V CB 1.355 33.220 31.823 0.070 0.000 1.003 111 V HN 0.798 nan 8.190 nan 0.000 0.481 112 E N 0.000 120.244 120.200 0.073 0.000 2.725 112 E HA 0.000 4.350 4.350 0.000 0.000 0.291 112 E CA 0.000 56.440 56.400 0.067 0.000 0.976 112 E CB 0.000 29.732 29.700 0.052 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440