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_A DATA FIRST_RESID 2 DATA SEQUENCE HNFNVVINAY DTTIPELNVE GVTVKNIRAF NVLNEPETLV VKKGDAVKVV DATA SEQUENCE VENKSPISEG FSIDAFGVQE VIKAGETKTI SFTADKAGAF TIWCQLHPKN DATA SEQUENCE IHLPGTLNVV 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 0.000 175.206 175.328 -0.203 0.000 0.993 2 H CA 0.000 55.968 56.048 -0.132 0.000 1.023 2 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 3 N N -0.179 118.300 118.700 -0.369 0.000 3.278 3 N HA 0.284 5.024 4.740 0.000 0.000 0.307 3 N C -1.463 173.784 175.510 -0.439 0.000 1.551 3 N CA -0.767 51.972 53.050 -0.519 0.000 0.794 3 N CB 1.764 39.895 38.487 -0.593 0.000 1.770 3 N HN -0.064 nan 8.380 nan 0.000 0.612 4 F N 0.169 120.047 119.950 -0.121 0.000 2.384 4 F HA 0.368 4.895 4.527 0.000 0.000 0.338 4 F C 0.355 176.114 175.800 -0.069 0.000 1.103 4 F CA -0.457 57.506 58.000 -0.061 0.000 1.157 4 F CB 0.750 39.738 39.000 -0.019 0.000 1.167 4 F HN 0.281 nan 8.300 nan 0.000 0.529 5 N N 2.120 120.926 118.700 0.177 0.000 2.483 5 N HA 0.378 5.118 4.740 0.000 0.000 0.267 5 N C -1.520 174.045 175.510 0.092 0.000 0.998 5 N CA -0.239 52.860 53.050 0.081 0.000 0.918 5 N CB 2.318 40.833 38.487 0.047 0.000 1.215 5 N HN 0.201 nan 8.380 nan 0.000 0.500 6 V N 2.415 122.366 119.914 0.062 0.000 2.417 6 V HA 0.414 4.534 4.120 0.000 0.000 0.291 6 V C 0.101 176.230 176.094 0.059 0.000 1.024 6 V CA -0.730 61.616 62.300 0.078 0.000 0.861 6 V CB 2.104 33.993 31.823 0.109 0.000 0.985 6 V HN 0.255 nan 8.190 nan 0.000 0.436 7 V N 6.336 126.293 119.914 0.071 0.000 2.417 7 V HA 0.499 4.619 4.120 0.000 0.000 0.291 7 V C -0.127 176.011 176.094 0.072 0.000 1.024 7 V CA -0.448 61.885 62.300 0.055 0.000 0.861 7 V CB 1.824 33.673 31.823 0.044 0.000 0.985 7 V HN 0.661 nan 8.190 nan 0.000 0.436 8 I N 4.969 125.574 120.570 0.059 0.000 2.321 8 I HA 0.420 4.590 4.170 0.000 0.000 0.291 8 I C -0.189 175.912 176.117 -0.027 0.000 0.998 8 I CA -0.109 61.222 61.300 0.052 0.000 1.227 8 I CB 1.197 39.254 38.000 0.096 0.000 1.368 8 I HN 0.667 nan 8.210 nan 0.000 0.466 9 N N 4.061 122.722 118.700 -0.064 0.000 2.240 9 N HA 0.725 5.465 4.740 0.000 0.000 0.302 9 N C -1.064 174.224 175.510 -0.370 0.000 1.106 9 N CA -0.568 52.349 53.050 -0.221 0.000 0.778 9 N CB 2.228 40.577 38.487 -0.230 0.000 1.431 9 N HN 0.640 nan 8.380 nan 0.000 0.479 10 A N 1.406 123.898 122.820 -0.548 0.000 2.317 10 A HA 0.654 4.974 4.320 0.000 0.000 0.327 10 A C -1.626 175.428 177.584 -0.884 0.000 1.178 10 A CA -0.351 51.345 52.037 -0.569 0.000 0.817 10 A CB 0.256 19.009 19.000 -0.412 0.000 1.189 10 A HN 0.671 nan 8.150 nan 0.000 0.489 11 Y N 0.977 120.997 120.300 -0.468 0.000 2.331 11 Y HA 0.380 4.930 4.550 0.000 0.000 0.334 11 Y C -0.213 175.346 175.900 -0.568 0.000 0.960 11 Y CA -0.755 57.116 58.100 -0.382 0.000 1.130 11 Y CB 1.999 40.315 38.460 -0.240 0.000 1.164 11 Y HN 0.646 nan 8.280 nan 0.000 0.458 12 D N 3.051 123.283 120.400 -0.280 0.000 2.472 12 D HA 0.247 4.887 4.640 0.000 0.000 0.234 12 D C -0.998 175.319 176.300 0.029 0.000 1.088 12 D CA -0.146 53.787 54.000 -0.111 0.000 0.882 12 D CB 0.840 41.666 40.800 0.043 0.000 1.037 12 D HN 0.486 nan 8.370 nan 0.000 0.520 13 T N 2.696 117.285 114.554 0.059 0.000 2.791 13 T HA 0.433 4.783 4.350 0.000 0.000 0.288 13 T C -0.220 174.519 174.700 0.066 0.000 0.999 13 T CA -0.454 61.681 62.100 0.057 0.000 0.952 13 T CB 1.490 70.382 68.868 0.040 0.000 0.938 13 T HN 0.112 nan 8.240 nan 0.000 0.444 14 T N 4.293 118.879 114.554 0.054 0.000 2.840 14 T HA 0.592 4.942 4.350 0.000 0.000 0.287 14 T C -0.390 174.329 174.700 0.032 0.000 0.991 14 T CA -0.512 61.616 62.100 0.046 0.000 0.964 14 T CB 0.571 69.468 68.868 0.048 0.000 0.954 14 T HN 0.458 nan 8.240 nan 0.000 0.438 15 I N 5.690 126.276 120.570 0.026 0.000 2.447 15 I HA 0.371 4.541 4.170 0.000 0.000 0.287 15 I C -2.152 173.975 176.117 0.016 0.000 1.023 15 I CA -2.637 58.675 61.300 0.019 0.000 1.083 15 I CB 2.542 40.551 38.000 0.014 0.000 1.245 15 I HN 0.344 nan 8.210 nan 0.000 0.434 16 P HA 0.020 nan 4.420 nan 0.000 0.271 16 P C -0.399 176.907 177.300 0.010 0.000 1.244 16 P CA -0.237 62.870 63.100 0.012 0.000 0.793 16 P CB 0.793 32.499 31.700 0.010 0.000 0.984 17 E N 0.173 120.378 120.200 0.008 0.000 2.442 17 E HA 0.144 4.494 4.350 0.000 0.000 0.262 17 E C -0.955 175.648 176.600 0.006 0.000 1.004 17 E CA -0.148 56.256 56.400 0.007 0.000 0.928 17 E CB 0.131 29.835 29.700 0.006 0.000 0.937 17 E HN 0.162 nan 8.360 nan 0.000 0.446 18 L N 3.564 124.790 121.223 0.005 0.000 2.309 18 L HA 0.412 4.752 4.340 0.000 0.000 0.261 18 L C -0.732 176.140 176.870 0.003 0.000 1.021 18 L CA -0.739 54.103 54.840 0.004 0.000 0.823 18 L CB 1.745 43.806 42.059 0.004 0.000 1.366 18 L HN 0.613 nan 8.230 nan 0.000 0.423 19 N N 0.287 118.989 118.700 0.003 0.000 2.540 19 N HA 0.548 5.288 4.740 0.000 0.000 0.275 19 N C -1.564 173.947 175.510 0.002 0.000 1.053 19 N CA -0.438 52.614 53.050 0.002 0.000 0.876 19 N CB 1.268 39.757 38.487 0.002 0.000 1.284 19 N HN 0.360 nan 8.380 nan 0.000 0.518 20 V N 1.413 121.328 119.914 0.001 0.000 2.334 20 V HA 0.620 4.740 4.120 0.000 0.000 0.281 20 V C 0.297 176.391 176.094 0.001 0.000 1.016 20 V CA -0.708 61.592 62.300 0.001 0.000 0.832 20 V CB 0.784 32.608 31.823 0.000 0.000 0.999 20 V HN 0.832 nan 8.190 nan 0.000 0.439 21 E N 4.464 124.665 120.200 0.001 0.000 2.246 21 E HA -0.140 4.210 4.350 0.000 0.000 0.211 21 E C 1.268 177.868 176.600 0.001 0.000 1.278 21 E CA 1.550 57.950 56.400 0.000 0.000 0.694 21 E CB -1.338 28.362 29.700 0.000 0.000 1.166 21 E HN 2.433 nan 8.360 nan 0.000 0.370 22 G N -1.184 107.617 108.800 0.001 0.000 2.302 22 G HA2 -0.375 3.585 3.960 0.000 0.000 0.263 22 G HA3 -0.375 3.585 3.960 0.000 0.000 0.263 22 G C 0.445 175.346 174.900 0.001 0.000 0.995 22 G CA 0.276 45.377 45.100 0.001 0.000 0.622 22 G HN 0.950 nan 8.290 nan 0.000 0.538 23 V N 2.593 122.507 119.914 0.001 0.000 2.427 23 V HA 0.451 4.571 4.120 0.000 0.000 0.268 23 V C 0.865 176.959 176.094 0.001 0.000 1.046 23 V CA 0.337 62.638 62.300 0.001 0.000 0.970 23 V CB 1.167 32.990 31.823 0.000 0.000 1.001 23 V HN 0.310 nan 8.190 nan 0.000 0.476 24 T N 5.199 119.754 114.554 0.001 0.000 2.869 24 T HA 0.431 4.781 4.350 0.000 0.000 0.295 24 T C -0.092 174.609 174.700 0.002 0.000 0.987 24 T CA -0.226 61.875 62.100 0.002 0.000 1.109 24 T CB 1.240 70.109 68.868 0.002 0.000 0.932 24 T HN 0.395 nan 8.240 nan 0.000 0.518 25 V N 4.435 124.351 119.914 0.003 0.000 2.376 25 V HA 0.313 4.433 4.120 0.000 0.000 0.287 25 V C 0.161 176.257 176.094 0.004 0.000 1.015 25 V CA -1.180 61.122 62.300 0.003 0.000 0.834 25 V CB 1.298 33.123 31.823 0.002 0.000 1.001 25 V HN 0.718 nan 8.190 nan 0.000 0.428 26 K N 3.985 124.387 120.400 0.005 0.000 2.440 26 K HA 0.059 4.380 4.320 0.000 0.000 0.270 26 K C 0.890 177.495 176.600 0.008 0.000 0.980 26 K CA 0.160 56.451 56.287 0.006 0.000 0.953 26 K CB 0.226 32.729 32.500 0.006 0.000 0.925 26 K HN 0.897 nan 8.250 nan 0.000 0.497 27 N N 2.375 121.080 118.700 0.009 0.000 2.407 27 N HA -0.069 4.671 4.740 0.000 0.000 0.250 27 N C -0.485 175.034 175.510 0.014 0.000 1.236 27 N CA 0.476 53.532 53.050 0.012 0.000 0.879 27 N CB 0.410 38.905 38.487 0.013 0.000 1.088 27 N HN 0.349 nan 8.380 nan 0.000 0.450 28 I N 0.410 120.990 120.570 0.016 0.000 2.493 28 I HA 0.336 4.506 4.170 0.000 0.000 0.298 28 I C 0.405 176.539 176.117 0.029 0.000 0.998 28 I CA -0.851 60.461 61.300 0.020 0.000 1.137 28 I CB 1.732 39.741 38.000 0.015 0.000 1.310 28 I HN 0.391 nan 8.210 nan 0.000 0.445 29 R N 4.688 125.210 120.500 0.037 0.000 2.539 29 R HA 0.720 5.060 4.340 0.000 0.000 0.295 29 R C -1.996 174.346 176.300 0.070 0.000 1.138 29 R CA -0.572 55.561 56.100 0.055 0.000 0.936 29 R CB 1.666 31.996 30.300 0.050 0.000 1.182 29 R HN 0.773 nan 8.270 nan 0.000 0.459 30 A N 4.955 127.825 122.820 0.084 0.000 2.353 30 A HA 0.657 4.978 4.320 0.000 0.000 0.299 30 A C -1.750 175.920 177.584 0.144 0.000 1.089 30 A CA -0.612 51.482 52.037 0.096 0.000 0.736 30 A CB 0.915 19.942 19.000 0.045 0.000 1.195 30 A HN 0.575 nan 8.150 nan 0.000 0.447 31 F N 3.953 123.920 119.950 0.029 0.000 2.460 31 F HA 0.578 5.106 4.527 0.000 0.000 0.341 31 F C -0.512 175.308 175.800 0.034 0.000 1.130 31 F CA -0.269 57.750 58.000 0.031 0.000 0.962 31 F CB 1.200 40.206 39.000 0.009 0.000 1.171 31 F HN 0.645 nan 8.300 nan 0.000 0.436 32 N N 3.745 122.335 118.700 -0.184 0.000 2.647 32 N HA 0.585 5.325 4.740 0.000 0.000 0.266 32 N C -1.882 173.536 175.510 -0.154 0.000 1.373 32 N CA -0.600 52.424 53.050 -0.044 0.000 0.807 32 N CB 2.727 41.224 38.487 0.017 0.000 1.513 32 N HN 0.248 nan 8.380 nan 0.000 0.505 33 V N 1.732 121.580 119.914 -0.110 0.000 2.531 33 V HA 0.558 4.678 4.120 0.000 0.000 0.301 33 V C -0.492 175.459 176.094 -0.238 0.000 1.034 33 V CA -0.604 61.527 62.300 -0.281 0.000 0.865 33 V CB 1.848 33.350 31.823 -0.534 0.000 0.995 33 V HN 0.409 nan 8.190 nan 0.000 0.424 34 L N 3.591 124.768 121.223 -0.076 0.000 2.370 34 L HA 0.632 4.972 4.340 0.000 0.000 0.266 34 L C -0.621 176.304 176.870 0.092 0.000 1.002 34 L CA -0.835 54.036 54.840 0.051 0.000 0.818 34 L CB 2.329 44.453 42.059 0.108 0.000 1.325 34 L HN 0.479 nan 8.230 nan 0.000 0.418 35 N N 1.543 120.345 118.700 0.170 0.000 2.434 35 N HA 0.345 5.085 4.740 0.000 0.000 0.272 35 N C -1.157 174.435 175.510 0.137 0.000 1.040 35 N CA -0.315 52.852 53.050 0.195 0.000 0.956 35 N CB 1.078 39.712 38.487 0.245 0.000 1.108 35 N HN 0.506 nan 8.380 nan 0.000 0.481 36 E N 2.567 122.840 120.200 0.122 0.000 2.279 36 E HA 0.282 4.632 4.350 0.000 0.000 0.252 36 E C -2.417 174.237 176.600 0.091 0.000 0.894 36 E CA -1.688 54.769 56.400 0.095 0.000 0.785 36 E CB 2.114 31.868 29.700 0.091 0.000 1.237 36 E HN 0.409 nan 8.360 nan 0.000 0.418 37 P HA 0.029 nan 4.420 nan 0.000 0.274 37 P C 0.031 177.379 177.300 0.080 0.000 1.246 37 P CA -0.098 63.046 63.100 0.072 0.000 0.795 37 P CB 1.574 33.310 31.700 0.061 0.000 1.006 38 E N -0.233 120.004 120.200 0.062 0.000 2.216 38 E HA 0.028 4.378 4.350 0.000 0.000 0.192 38 E C -0.214 176.407 176.600 0.036 0.000 0.973 38 E CA 0.661 57.099 56.400 0.063 0.000 0.851 38 E CB 0.270 30.002 29.700 0.054 0.000 0.804 38 E HN 0.428 nan 8.360 nan 0.000 0.477 39 T N 0.947 115.509 114.554 0.013 0.000 2.823 39 T HA 0.525 4.875 4.350 0.000 0.000 0.279 39 T C -0.546 174.108 174.700 -0.077 0.000 0.998 39 T CA -0.556 61.537 62.100 -0.012 0.000 0.994 39 T CB 1.504 70.372 68.868 0.000 0.000 0.960 39 T HN 0.016 nan 8.240 nan 0.000 0.448 40 L N 2.805 123.952 121.223 -0.126 0.000 2.376 40 L HA 0.607 4.948 4.340 0.000 0.000 0.275 40 L C -0.835 175.935 176.870 -0.167 0.000 0.987 40 L CA -1.119 53.516 54.840 -0.342 0.000 0.828 40 L CB 1.895 43.635 42.059 -0.533 0.000 1.249 40 L HN 0.350 nan 8.230 nan 0.000 0.409 41 V N 4.280 124.145 119.914 -0.082 0.000 2.334 41 V HA 0.515 4.635 4.120 0.000 0.000 0.281 41 V C 0.020 176.198 176.094 0.140 0.000 1.016 41 V CA -0.629 61.701 62.300 0.049 0.000 0.832 41 V CB 1.761 33.624 31.823 0.067 0.000 0.999 41 V HN 0.526 nan 8.190 nan 0.000 0.439 42 V N 2.316 122.309 119.914 0.130 0.000 2.914 42 V HA 0.728 4.848 4.120 0.000 0.000 0.314 42 V C -0.395 175.760 176.094 0.100 0.000 1.084 42 V CA -1.165 61.225 62.300 0.149 0.000 0.963 42 V CB 2.240 34.145 31.823 0.137 0.000 1.025 42 V HN 0.568 nan 8.190 nan 0.000 0.432 43 K N 2.034 122.479 120.400 0.075 0.000 2.237 43 K HA 0.275 4.595 4.320 0.000 0.000 0.270 43 K C -0.060 176.571 176.600 0.052 0.000 1.015 43 K CA -0.289 56.034 56.287 0.060 0.000 0.949 43 K CB 1.110 33.635 32.500 0.041 0.000 0.976 43 K HN 0.909 nan 8.250 nan 0.000 0.472 44 K N 0.361 120.805 120.400 0.073 0.000 2.451 44 K HA 0.022 4.342 4.320 0.000 0.000 0.280 44 K C 0.590 177.219 176.600 0.049 0.000 1.020 44 K CA 1.139 57.477 56.287 0.085 0.000 1.008 44 K CB -0.026 32.540 32.500 0.110 0.000 0.917 44 K HN 0.780 nan 8.250 nan 0.000 0.478 45 G N 3.065 111.886 108.800 0.035 0.000 2.144 45 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 45 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 45 G C -0.655 174.228 174.900 -0.028 0.000 0.988 45 G CA 0.042 45.151 45.100 0.014 0.000 0.659 45 G HN 0.718 nan 8.290 nan 0.000 0.522 46 D N 0.377 120.740 120.400 -0.062 0.000 2.304 46 D HA 0.605 5.245 4.640 0.000 0.000 0.247 46 D C 0.655 176.848 176.300 -0.178 0.000 1.089 46 D CA 0.769 54.709 54.000 -0.100 0.000 0.910 46 D CB 1.333 42.080 40.800 -0.088 0.000 1.199 46 D HN 0.565 nan 8.370 nan 0.000 0.426 47 A N 2.282 125.008 122.820 -0.158 0.000 3.094 47 A HA 0.327 4.647 4.320 0.000 0.000 0.288 47 A C -0.079 177.355 177.584 -0.250 0.000 1.519 47 A CA -0.633 51.292 52.037 -0.186 0.000 1.227 47 A CB -0.471 18.466 19.000 -0.104 0.000 1.175 47 A HN 0.392 nan 8.150 nan 0.000 0.568 48 V N 2.592 122.242 119.914 -0.440 0.000 2.644 48 V HA 0.016 4.136 4.120 0.000 0.000 0.305 48 V C 0.268 176.184 176.094 -0.296 0.000 1.053 48 V CA 0.535 62.571 62.300 -0.440 0.000 1.186 48 V CB 0.100 31.401 31.823 -0.871 0.000 0.895 48 V HN 0.575 nan 8.190 nan 0.000 0.490 49 K N 4.265 124.586 120.400 -0.131 0.000 2.413 49 K HA 0.595 4.915 4.320 0.000 0.000 0.257 49 K C -1.149 175.451 176.600 0.000 0.000 0.946 49 K CA -0.540 55.693 56.287 -0.091 0.000 0.823 49 K CB 2.120 34.519 32.500 -0.168 0.000 1.109 49 K HN 0.429 nan 8.250 nan 0.000 0.427 50 V N 3.008 122.935 119.914 0.021 0.000 2.409 50 V HA 0.243 4.364 4.120 0.000 0.000 0.290 50 V C -0.096 175.944 176.094 -0.090 0.000 1.017 50 V CA -1.089 61.225 62.300 0.023 0.000 0.841 50 V CB 1.749 33.580 31.823 0.014 0.000 1.003 50 V HN 0.370 nan 8.190 nan 0.000 0.426 51 V N 5.923 125.794 119.914 -0.071 0.000 2.372 51 V HA 0.254 4.374 4.120 0.000 0.000 0.261 51 V C 0.153 176.193 176.094 -0.090 0.000 1.055 51 V CA -0.285 61.964 62.300 -0.086 0.000 0.930 51 V CB 1.323 33.104 31.823 -0.070 0.000 1.031 51 V HN 0.634 nan 8.190 nan 0.000 0.479 52 V N 5.011 124.841 119.914 -0.139 0.000 2.333 52 V HA 0.331 4.451 4.120 0.000 0.000 0.274 52 V C 0.262 176.319 176.094 -0.062 0.000 1.028 52 V CA -0.523 61.699 62.300 -0.130 0.000 0.851 52 V CB 1.407 33.073 31.823 -0.262 0.000 1.000 52 V HN 0.917 nan 8.190 nan 0.000 0.456 53 E N 4.797 124.983 120.200 -0.024 0.000 2.115 53 E HA 0.209 4.559 4.350 0.000 0.000 0.282 53 E C -0.182 176.421 176.600 0.004 0.000 0.987 53 E CA -0.355 56.039 56.400 -0.010 0.000 0.797 53 E CB 0.686 30.383 29.700 -0.004 0.000 1.086 53 E HN 0.768 nan 8.360 nan 0.000 0.397 54 N N 4.822 123.525 118.700 0.005 0.000 2.469 54 N HA 0.051 4.791 4.740 0.000 0.000 0.239 54 N C 0.311 175.818 175.510 -0.005 0.000 1.053 54 N CA -0.419 52.639 53.050 0.014 0.000 0.937 54 N CB 0.375 38.879 38.487 0.028 0.000 1.163 54 N HN 0.292 nan 8.380 nan 0.000 0.509 55 K N 1.002 121.389 120.400 -0.022 0.000 2.404 55 K HA 0.022 4.342 4.320 0.000 0.000 0.194 55 K C 0.541 177.096 176.600 -0.074 0.000 1.023 55 K CA 0.016 56.274 56.287 -0.048 0.000 1.094 55 K CB 0.115 32.579 32.500 -0.061 0.000 0.841 55 K HN 0.401 nan 8.250 nan 0.000 0.523 56 S N 2.407 118.070 115.700 -0.061 0.000 2.576 56 S HA 0.133 4.603 4.470 0.000 0.000 0.276 56 S C -1.603 172.976 174.600 -0.034 0.000 1.339 56 S CA -1.120 57.036 58.200 -0.073 0.000 1.039 56 S CB 0.887 64.061 63.200 -0.043 0.000 0.902 56 S HN 0.015 nan 8.310 nan 0.000 0.516 57 P HA 0.176 nan 4.420 nan 0.000 0.249 57 P C 0.158 177.472 177.300 0.024 0.000 1.229 57 P CA 0.293 63.390 63.100 -0.005 0.000 0.788 57 P CB -0.458 31.238 31.700 -0.006 0.000 1.072 58 I N -5.045 115.550 120.570 0.042 0.000 3.145 58 I HA 0.517 4.687 4.170 0.000 0.000 0.313 58 I C -0.480 175.701 176.117 0.107 0.000 1.122 58 I CA -1.446 59.902 61.300 0.080 0.000 0.987 58 I CB 1.959 40.027 38.000 0.113 0.000 1.236 58 I HN -0.423 nan 8.210 nan 0.000 0.453 59 S N 2.118 117.887 115.700 0.116 0.000 2.549 59 S HA 0.181 4.651 4.470 0.000 0.000 0.286 59 S C -0.308 174.397 174.600 0.176 0.000 1.314 59 S CA -0.310 57.952 58.200 0.104 0.000 1.062 59 S CB 0.015 63.251 63.200 0.061 0.000 0.865 59 S HN 0.483 nan 8.310 nan 0.000 0.498 60 E N 0.949 121.238 120.200 0.148 0.000 2.266 60 E HA 0.525 4.875 4.350 0.000 0.000 0.268 60 E C 0.090 176.755 176.600 0.109 0.000 0.879 60 E CA -0.594 55.938 56.400 0.219 0.000 0.762 60 E CB 2.045 31.903 29.700 0.263 0.000 1.199 60 E HN 0.672 nan 8.360 nan 0.000 0.422 61 G N 0.853 109.676 108.800 0.039 0.000 2.412 61 G HA2 0.585 4.545 3.960 0.000 0.000 0.318 61 G HA3 0.585 4.545 3.960 0.000 0.000 0.318 61 G C -1.357 173.513 174.900 -0.051 0.000 1.146 61 G CA -0.438 44.613 45.100 -0.082 0.000 0.882 61 G HN 0.315 nan 8.290 nan 0.000 0.501 62 F N 1.464 121.273 119.950 -0.236 0.000 2.671 62 F HA 0.588 5.115 4.527 0.000 0.000 0.332 62 F C -0.301 175.311 175.800 -0.313 0.000 1.189 62 F CA -0.501 57.366 58.000 -0.222 0.000 0.988 62 F CB 1.743 40.681 39.000 -0.103 0.000 1.258 62 F HN 0.439 nan 8.300 nan 0.000 0.471 63 S N 6.288 121.581 115.700 -0.679 0.000 2.549 63 S HA 0.755 5.225 4.470 0.000 0.000 0.280 63 S C -0.998 173.357 174.600 -0.407 0.000 1.109 63 S CA -0.679 57.175 58.200 -0.578 0.000 0.905 63 S CB 2.138 64.769 63.200 -0.948 0.000 1.081 63 S HN 0.496 nan 8.310 nan 0.000 0.477 64 I N 2.186 122.663 120.570 -0.155 0.000 2.576 64 I HA 0.202 4.372 4.170 0.000 0.000 0.279 64 I C -0.306 175.822 176.117 0.018 0.000 1.114 64 I CA -0.564 60.734 61.300 -0.003 0.000 1.076 64 I CB 1.638 39.585 38.000 -0.088 0.000 1.212 64 I HN 0.467 nan 8.210 nan 0.000 0.472 65 D N 4.238 124.717 120.400 0.131 0.000 2.126 65 D HA -0.238 4.402 4.640 0.000 0.000 0.190 65 D C 2.208 178.432 176.300 -0.127 0.000 1.001 65 D CA 1.920 55.950 54.000 0.050 0.000 0.841 65 D CB 0.029 40.888 40.800 0.098 0.000 0.949 65 D HN 0.661 nan 8.370 nan 0.000 0.446 66 A N -0.284 122.370 122.820 -0.276 0.000 2.148 66 A HA -0.175 4.145 4.320 0.000 0.000 0.222 66 A C 1.194 178.149 177.584 -1.048 0.000 1.161 66 A CA 1.132 52.730 52.037 -0.733 0.000 0.662 66 A CB -0.706 17.523 19.000 -1.285 0.000 0.799 66 A HN 0.291 nan 8.150 nan 0.000 0.466 67 F N -1.998 117.801 119.950 -0.253 0.000 2.815 67 F HA 0.426 4.953 4.527 0.000 0.000 0.335 67 F C 1.525 177.226 175.800 -0.164 0.000 1.179 67 F CA 0.159 58.039 58.000 -0.202 0.000 1.204 67 F CB 0.280 39.119 39.000 -0.270 0.000 1.050 67 F HN 0.232 nan 8.300 nan 0.000 0.510 68 G N 0.623 109.405 108.800 -0.030 0.000 2.205 68 G HA2 -0.322 3.639 3.960 0.000 0.000 0.269 68 G HA3 -0.322 3.639 3.960 0.000 0.000 0.269 68 G C 0.262 175.141 174.900 -0.035 0.000 0.977 68 G CA 0.394 45.484 45.100 -0.017 0.000 0.652 68 G HN 0.212 nan 8.290 nan 0.000 0.539 69 V N 0.486 120.345 119.914 -0.092 0.000 2.485 69 V HA 0.457 4.577 4.120 0.000 0.000 0.287 69 V C 0.534 176.579 176.094 -0.082 0.000 1.022 69 V CA 1.267 63.501 62.300 -0.109 0.000 1.067 69 V CB 1.411 33.087 31.823 -0.246 0.000 0.967 69 V HN 0.565 nan 8.190 nan 0.000 0.479 70 Q N 3.714 123.482 119.800 -0.053 0.000 3.088 70 Q HA 0.275 4.615 4.340 0.000 0.000 0.205 70 Q C -1.371 174.594 176.000 -0.058 0.000 0.782 70 Q CA -0.367 55.377 55.803 -0.099 0.000 0.897 70 Q CB 1.117 29.786 28.738 -0.115 0.000 1.495 70 Q HN 0.805 nan 8.270 nan 0.000 0.459 71 E N 1.318 121.503 120.200 -0.026 0.000 2.299 71 E HA 0.561 4.911 4.350 0.000 0.000 0.265 71 E C -0.918 175.668 176.600 -0.024 0.000 0.911 71 E CA -0.914 55.477 56.400 -0.016 0.000 0.789 71 E CB 2.550 32.251 29.700 0.001 0.000 1.246 71 E HN 0.272 nan 8.360 nan 0.000 0.427 72 V N 2.409 122.308 119.914 -0.024 0.000 2.444 72 V HA 0.408 4.528 4.120 0.000 0.000 0.294 72 V C -0.162 175.931 176.094 -0.002 0.000 1.022 72 V CA -0.587 61.701 62.300 -0.020 0.000 0.850 72 V CB 1.086 32.891 31.823 -0.031 0.000 0.992 72 V HN 0.486 nan 8.190 nan 0.000 0.426 73 I N 5.030 125.611 120.570 0.017 0.000 2.339 73 I HA 0.421 4.591 4.170 0.000 0.000 0.290 73 I C 0.338 176.471 176.117 0.027 0.000 0.994 73 I CA -0.727 60.582 61.300 0.016 0.000 1.191 73 I CB 1.420 39.430 38.000 0.017 0.000 1.343 73 I HN 0.502 nan 8.210 nan 0.000 0.458 74 K N 4.045 124.456 120.400 0.017 0.000 2.276 74 K HA 0.405 4.725 4.320 0.000 0.000 0.259 74 K C 0.314 176.927 176.600 0.023 0.000 1.001 74 K CA -0.527 55.773 56.287 0.021 0.000 0.927 74 K CB 0.546 33.053 32.500 0.012 0.000 0.969 74 K HN 0.720 nan 8.250 nan 0.000 0.490 75 A N 1.334 124.169 122.820 0.026 0.000 2.545 75 A HA 0.312 4.632 4.320 0.000 0.000 0.253 75 A C 1.253 178.842 177.584 0.007 0.000 1.074 75 A CA 0.774 52.822 52.037 0.019 0.000 0.760 75 A CB -1.097 17.915 19.000 0.019 0.000 1.005 75 A HN 0.924 nan 8.150 nan 0.000 0.506 76 G N 1.948 110.749 108.800 0.001 0.000 2.176 76 G HA2 -0.203 3.757 3.960 0.000 0.000 0.253 76 G HA3 -0.203 3.757 3.960 0.000 0.000 0.253 76 G C 0.020 174.918 174.900 -0.003 0.000 0.979 76 G CA 0.571 45.669 45.100 -0.004 0.000 0.641 76 G HN 0.847 nan 8.290 nan 0.000 0.530 77 E N 0.056 120.255 120.200 -0.001 0.000 2.227 77 E HA 0.608 4.958 4.350 0.000 0.000 0.268 77 E C -0.539 176.055 176.600 -0.009 0.000 0.990 77 E CA -0.362 56.035 56.400 -0.004 0.000 0.856 77 E CB 1.239 30.938 29.700 -0.003 0.000 1.159 77 E HN 0.093 nan 8.360 nan 0.000 0.401 78 T N 1.865 116.410 114.554 -0.015 0.000 2.809 78 T HA 0.325 4.675 4.350 0.000 0.000 0.284 78 T C -0.626 174.055 174.700 -0.033 0.000 0.992 78 T CA -0.636 61.450 62.100 -0.024 0.000 0.957 78 T CB 1.013 69.868 68.868 -0.020 0.000 0.942 78 T HN 0.228 nan 8.240 nan 0.000 0.439 79 K N 2.153 122.522 120.400 -0.052 0.000 2.324 79 K HA 0.567 4.887 4.320 0.000 0.000 0.253 79 K C -0.862 175.685 176.600 -0.088 0.000 0.932 79 K CA -0.563 55.687 56.287 -0.061 0.000 0.799 79 K CB 1.327 33.789 32.500 -0.063 0.000 1.154 79 K HN 0.467 nan 8.250 nan 0.000 0.425 80 T N 4.780 119.294 114.554 -0.068 0.000 2.749 80 T HA 0.369 4.719 4.350 0.000 0.000 0.287 80 T C -0.149 174.516 174.700 -0.059 0.000 0.970 80 T CA -0.654 61.403 62.100 -0.072 0.000 0.980 80 T CB 0.283 69.122 68.868 -0.049 0.000 0.924 80 T HN 0.322 nan 8.240 nan 0.000 0.456 81 I N 3.003 123.527 120.570 -0.075 0.000 2.353 81 I HA 0.417 4.587 4.170 0.000 0.000 0.293 81 I C 0.409 176.589 176.117 0.105 0.000 0.992 81 I CA -0.521 60.778 61.300 -0.001 0.000 1.268 81 I CB 0.980 38.943 38.000 -0.063 0.000 1.387 81 I HN 0.500 nan 8.210 nan 0.000 0.478 82 S N 6.987 122.777 115.700 0.150 0.000 2.561 82 S HA 0.841 5.311 4.470 0.000 0.000 0.303 82 S C -0.668 174.086 174.600 0.257 0.000 1.110 82 S CA -0.514 57.764 58.200 0.130 0.000 1.034 82 S CB 1.691 64.916 63.200 0.041 0.000 1.010 82 S HN 0.508 nan 8.310 nan 0.000 0.482 83 F N -0.896 119.041 119.950 -0.022 0.000 2.817 83 F HA 0.759 5.287 4.527 0.000 0.000 0.317 83 F C -1.067 174.688 175.800 -0.074 0.000 1.168 83 F CA -0.908 57.076 58.000 -0.027 0.000 0.911 83 F CB 0.797 39.788 39.000 -0.015 0.000 1.337 83 F HN 0.267 nan 8.300 nan 0.000 0.464 84 T N 1.510 116.028 114.554 -0.060 0.000 2.792 84 T HA 0.682 5.032 4.350 0.000 0.000 0.280 84 T C -0.252 174.347 174.700 -0.167 0.000 0.990 84 T CA -0.254 61.734 62.100 -0.188 0.000 0.960 84 T CB 1.407 70.258 68.868 -0.028 0.000 0.939 84 T HN 0.937 nan 8.240 nan 0.000 0.439 85 A N 2.830 125.430 122.820 -0.366 0.000 2.915 85 A HA 0.296 4.616 4.320 0.000 0.000 0.292 85 A C 1.105 178.743 177.584 0.089 0.000 1.632 85 A CA -0.607 51.204 52.037 -0.377 0.000 1.337 85 A CB -0.723 18.091 19.000 -0.310 0.000 1.111 85 A HN 0.904 nan 8.150 nan 0.000 0.569 86 D N 0.660 121.266 120.400 0.342 0.000 2.355 86 D HA 0.024 4.664 4.640 0.000 0.000 0.218 86 D C 0.314 176.777 176.300 0.272 0.000 1.004 86 D CA 0.895 55.052 54.000 0.261 0.000 0.880 86 D CB 0.091 41.021 40.800 0.217 0.000 0.911 86 D HN 0.452 nan 8.370 nan 0.000 0.528 87 K N 0.004 120.652 120.400 0.415 0.000 2.378 87 K HA 0.693 5.013 4.320 0.000 0.000 0.252 87 K C -1.025 175.863 176.600 0.480 0.000 0.931 87 K CA -1.022 55.466 56.287 0.335 0.000 0.794 87 K CB 2.542 35.156 32.500 0.191 0.000 1.181 87 K HN 0.047 nan 8.250 nan 0.000 0.425 88 A N 1.537 124.568 122.820 0.352 0.000 2.302 88 A HA 0.856 5.176 4.320 0.000 0.000 0.285 88 A C 0.361 178.122 177.584 0.295 0.000 1.105 88 A CA 0.521 52.746 52.037 0.312 0.000 0.816 88 A CB 0.604 19.706 19.000 0.170 0.000 1.067 88 A HN 0.860 nan 8.150 nan 0.000 0.489 89 G N -1.058 107.826 108.800 0.140 0.000 2.320 89 G HA2 0.574 4.534 3.960 0.000 0.000 0.274 89 G HA3 0.574 4.534 3.960 0.000 0.000 0.274 89 G C -0.693 173.941 174.900 -0.445 0.000 1.324 89 G CA -0.006 44.956 45.100 -0.230 0.000 0.957 89 G HN 2.108 nan 8.290 nan 0.000 0.481 90 A N -0.403 121.950 122.820 -0.777 0.000 2.332 90 A HA 0.857 5.177 4.320 0.000 0.000 0.300 90 A C -1.220 175.915 177.584 -0.748 0.000 1.153 90 A CA -0.470 51.254 52.037 -0.522 0.000 0.764 90 A CB 0.442 19.291 19.000 -0.251 0.000 1.174 90 A HN 1.169 nan 8.150 nan 0.000 0.467 91 F N 0.916 120.917 119.950 0.085 0.000 2.507 91 F HA 0.455 4.982 4.527 0.000 0.000 0.325 91 F C 0.758 176.590 175.800 0.053 0.000 1.116 91 F CA -0.572 57.473 58.000 0.075 0.000 0.930 91 F CB 2.186 41.279 39.000 0.156 0.000 1.146 91 F HN 0.410 nan 8.300 nan 0.000 0.447 92 T N 4.605 119.260 114.554 0.169 0.000 2.888 92 T HA 0.256 4.606 4.350 0.000 0.000 0.301 92 T C 0.140 174.943 174.700 0.172 0.000 1.001 92 T CA -0.092 62.071 62.100 0.105 0.000 1.147 92 T CB 0.126 68.990 68.868 -0.006 0.000 0.931 92 T HN 0.182 nan 8.240 nan 0.000 0.541 93 I N 5.752 126.365 120.570 0.071 0.000 2.304 93 I HA 0.396 4.566 4.170 0.000 0.000 0.291 93 I C -0.018 176.087 176.117 -0.021 0.000 1.018 93 I CA -1.023 60.210 61.300 -0.112 0.000 1.260 93 I CB 0.283 38.128 38.000 -0.258 0.000 1.390 93 I HN 0.746 nan 8.210 nan 0.000 0.475 94 W N 6.260 127.355 121.300 -0.341 0.000 3.029 94 W HA 0.510 5.170 4.660 0.000 0.000 0.339 94 W C -1.500 174.817 176.519 -0.336 0.000 1.198 94 W CA -1.737 55.433 57.345 -0.292 0.000 1.148 94 W CB 1.045 30.396 29.460 -0.182 0.000 1.451 94 W HN 0.497 nan 8.180 nan 0.000 0.564 95 C N 3.212 122.286 119.300 -0.378 0.000 2.273 95 C HA 0.362 4.822 4.460 0.000 0.000 0.328 95 C C 0.882 175.639 174.990 -0.387 0.000 1.275 95 C CA -0.225 58.488 59.018 -0.509 0.000 1.704 95 C CB -0.000 27.378 27.740 -0.602 0.000 2.326 95 C HN 0.629 nan 8.230 nan 0.000 0.517 96 Q N 4.349 123.767 119.800 -0.635 0.000 2.365 96 Q HA 0.227 4.567 4.340 0.000 0.000 0.203 96 Q C 0.892 176.770 176.000 -0.202 0.000 0.929 96 Q CA 0.598 56.136 55.803 -0.440 0.000 0.948 96 Q CB -0.231 28.152 28.738 -0.591 0.000 1.043 96 Q HN 0.866 nan 8.270 nan 0.000 0.505 97 L N -1.153 119.893 121.223 -0.296 0.000 2.470 97 L HA 0.240 4.580 4.340 0.000 0.000 0.219 97 L C 0.113 176.737 176.870 -0.410 0.000 1.071 97 L CA 0.300 54.895 54.840 -0.409 0.000 0.850 97 L CB 0.136 41.807 42.059 -0.647 0.000 1.040 97 L HN 0.271 nan 8.230 nan 0.000 0.475 98 H N -1.442 117.686 119.070 0.096 0.000 2.771 98 H HA 0.389 4.945 4.556 0.000 0.000 0.367 98 H C -2.363 173.049 175.328 0.139 0.000 1.172 98 H CA -2.210 53.917 56.048 0.131 0.000 1.186 98 H CB 0.628 30.508 29.762 0.198 0.000 1.790 98 H HN -0.234 nan 8.280 nan 0.000 0.556 99 P HA 0.003 nan 4.420 nan 0.000 0.265 99 P C 0.137 177.555 177.300 0.196 0.000 1.193 99 P CA -0.007 63.201 63.100 0.179 0.000 0.765 99 P CB 0.792 32.575 31.700 0.138 0.000 0.823 100 K N 2.216 122.708 120.400 0.152 0.000 2.360 100 K HA -0.133 4.187 4.320 0.000 0.000 0.201 100 K C 1.150 177.828 176.600 0.131 0.000 1.046 100 K CA 1.104 57.476 56.287 0.142 0.000 0.940 100 K CB -0.199 32.349 32.500 0.080 0.000 0.748 100 K HN 0.539 nan 8.250 nan 0.000 0.465 101 N N 0.160 118.930 118.700 0.117 0.000 2.230 101 N HA -0.025 4.715 4.740 0.000 0.000 0.202 101 N C 1.008 176.594 175.510 0.127 0.000 1.119 101 N CA 0.267 53.379 53.050 0.102 0.000 0.851 101 N CB 0.305 38.834 38.487 0.069 0.000 0.990 101 N HN 0.034 nan 8.380 nan 0.000 0.497 102 I N 0.430 121.103 120.570 0.171 0.000 2.900 102 I HA 0.059 4.229 4.170 0.000 0.000 0.251 102 I C 0.505 176.754 176.117 0.220 0.000 1.102 102 I CA 0.502 61.922 61.300 0.199 0.000 1.457 102 I CB -1.118 37.014 38.000 0.220 0.000 1.285 102 I HN 0.214 nan 8.210 nan 0.000 0.459 103 H N 2.986 122.147 119.070 0.153 0.000 2.818 103 H HA 0.397 4.953 4.556 0.000 0.000 0.269 103 H C -0.212 175.195 175.328 0.132 0.000 1.277 103 H CA -0.514 55.624 56.048 0.150 0.000 1.290 103 H CB 0.124 30.019 29.762 0.221 0.000 1.479 103 H HN 0.045 nan 8.280 nan 0.000 0.507 104 L N 6.749 128.166 121.223 0.322 0.000 2.499 104 L HA 0.099 4.440 4.340 0.000 0.000 0.273 104 L C -1.894 175.097 176.870 0.201 0.000 1.195 104 L CA -1.776 53.188 54.840 0.208 0.000 0.882 104 L CB 0.152 42.290 42.059 0.130 0.000 1.133 104 L HN 0.567 nan 8.230 nan 0.000 0.483 105 P HA 0.196 nan 4.420 nan 0.000 0.272 105 P C -0.067 177.273 177.300 0.066 0.000 1.240 105 P CA -0.232 62.919 63.100 0.085 0.000 0.791 105 P CB 0.871 32.609 31.700 0.063 0.000 0.978 106 G N -0.524 108.300 108.800 0.040 0.000 3.251 106 G HA2 0.697 4.657 3.960 0.000 0.000 0.248 106 G HA3 0.697 4.657 3.960 0.000 0.000 0.248 106 G C -1.436 173.479 174.900 0.024 0.000 1.320 106 G CA -0.544 44.575 45.100 0.032 0.000 0.982 106 G HN 0.413 nan 8.290 nan 0.000 0.575 107 T N 0.052 114.621 114.554 0.025 0.000 2.993 107 T HA 0.434 4.784 4.350 0.000 0.000 0.312 107 T C -1.505 173.232 174.700 0.062 0.000 1.115 107 T CA -0.306 61.819 62.100 0.041 0.000 1.027 107 T CB 1.839 70.720 68.868 0.022 0.000 1.116 107 T HN 0.537 nan 8.240 nan 0.000 0.464 108 L N 3.798 125.106 121.223 0.141 0.000 2.276 108 L HA 0.552 4.892 4.340 0.000 0.000 0.286 108 L C -0.756 176.269 176.870 0.258 0.000 1.024 108 L CA -0.307 54.655 54.840 0.202 0.000 0.826 108 L CB 0.493 42.743 42.059 0.318 0.000 1.211 108 L HN 0.498 nan 8.230 nan 0.000 0.422 109 N N 4.649 123.442 118.700 0.154 0.000 2.424 109 N HA 0.351 5.091 4.740 0.000 0.000 0.271 109 N C -1.210 174.409 175.510 0.182 0.000 0.985 109 N CA -0.370 52.760 53.050 0.133 0.000 0.921 109 N CB 2.408 40.930 38.487 0.059 0.000 1.149 109 N HN 0.362 nan 8.380 nan 0.000 0.492 110 V N 3.544 123.613 119.914 0.258 0.000 2.328 110 V HA 0.196 4.316 4.120 0.000 0.000 0.278 110 V C 0.676 176.872 176.094 0.170 0.000 1.021 110 V CA -0.588 61.867 62.300 0.257 0.000 0.838 110 V CB 0.712 32.801 31.823 0.442 0.000 0.999 110 V HN 0.630 nan 8.190 nan 0.000 0.447 111 V N 0.000 119.986 119.914 0.120 0.000 2.409 111 V HA 0.000 4.120 4.120 0.000 0.000 0.244 111 V CA 0.000 62.352 62.300 0.086 0.000 1.235 111 V CB 0.000 31.873 31.823 0.083 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556