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 1row_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTADPPACTV PAAGVSSTHK LVNGGAEKIV FKIKSSNNNE YRIAPVFGFV DATA SEQUENCE DPSGSKDVVI TRTAGAPKED KLVVHFASAP ADATDAQAAF VAVAPAGTVT DATA SEQUENCE IPMSATA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.743 176.870 -0.212 0.000 1.165 3 L CA 0.000 54.663 54.840 -0.294 0.000 0.813 3 L CB 0.000 41.679 42.059 -0.632 0.000 0.961 4 T N 1.527 115.993 114.554 -0.146 0.000 2.926 4 T HA 1.013 5.376 4.350 0.021 0.000 0.289 4 T C -0.362 174.281 174.700 -0.095 0.000 1.054 4 T CA -0.322 61.718 62.100 -0.101 0.000 1.015 4 T CB 2.087 70.916 68.868 -0.065 0.000 1.167 4 T HN 1.278 nan 8.240 nan 0.000 0.526 5 A N 0.957 123.739 122.820 -0.064 0.000 2.353 5 A HA 0.663 4.996 4.320 0.021 0.000 0.299 5 A C -1.271 176.317 177.584 0.007 0.000 1.089 5 A CA -0.717 51.297 52.037 -0.038 0.000 0.736 5 A CB 1.257 20.227 19.000 -0.050 0.000 1.195 5 A HN 0.908 nan 8.150 nan 0.000 0.447 6 D N 3.539 123.947 120.400 0.013 0.000 2.453 6 D HA 0.616 5.268 4.640 0.021 0.000 0.238 6 D C -2.685 173.606 176.300 -0.014 0.000 1.088 6 D CA -1.450 52.553 54.000 0.005 0.000 0.854 6 D CB 1.808 42.596 40.800 -0.019 0.000 1.076 6 D HN 0.234 nan 8.370 nan 0.000 0.533 7 P HA 0.247 nan 4.420 nan 0.000 0.276 7 P C -2.084 175.316 177.300 0.166 0.000 1.252 7 P CA -1.436 61.699 63.100 0.058 0.000 0.802 7 P CB 0.719 32.433 31.700 0.022 0.000 1.035 8 P HA 0.092 nan 4.420 nan 0.000 0.245 8 P C -0.274 177.035 177.300 0.014 0.000 1.206 8 P CA 0.801 63.919 63.100 0.030 0.000 0.781 8 P CB 0.415 32.117 31.700 0.005 0.000 0.994 9 A N -0.660 122.198 122.820 0.065 0.000 2.515 9 A HA 0.557 4.890 4.320 0.021 0.000 0.298 9 A C -1.132 176.536 177.584 0.141 0.000 1.059 9 A CA -0.555 51.504 52.037 0.038 0.000 0.698 9 A CB 1.240 20.253 19.000 0.023 0.000 1.289 9 A HN 0.185 nan 8.150 nan 0.000 0.404 10 C N 1.949 121.290 119.300 0.069 0.000 2.382 10 C HA 0.919 5.392 4.460 0.021 0.000 0.327 10 C C 0.090 175.137 174.990 0.096 0.000 1.250 10 C CA 0.416 59.523 59.018 0.149 0.000 1.707 10 C CB 0.426 28.189 27.740 0.039 0.000 2.272 10 C HN 1.283 nan 8.230 nan 0.000 0.506 11 T N 3.755 118.374 114.554 0.108 0.000 2.965 11 T HA 0.621 4.984 4.350 0.021 0.000 0.306 11 T C -0.665 174.084 174.700 0.082 0.000 0.991 11 T CA -0.436 61.712 62.100 0.079 0.000 1.001 11 T CB 0.555 69.454 68.868 0.051 0.000 0.984 11 T HN 1.526 nan 8.240 nan 0.000 0.446 12 V N 0.044 120.013 119.914 0.093 0.000 3.001 12 V HA 0.891 5.024 4.120 0.021 0.000 0.314 12 V C -3.166 172.954 176.094 0.043 0.000 1.099 12 V CA -3.355 58.990 62.300 0.075 0.000 0.989 12 V CB 1.693 33.579 31.823 0.106 0.000 1.040 12 V HN 0.575 nan 8.190 nan 0.000 0.434 13 P HA 0.348 nan 4.420 nan 0.000 0.276 13 P C 0.629 177.920 177.300 -0.015 0.000 1.230 13 P CA 0.279 63.381 63.100 0.004 0.000 0.776 13 P CB 1.336 33.035 31.700 -0.002 0.000 0.888 14 A N 4.154 126.964 122.820 -0.016 0.000 1.978 14 A HA -0.152 4.181 4.320 0.021 0.000 0.220 14 A C 2.003 179.554 177.584 -0.055 0.000 1.170 14 A CA 2.022 54.036 52.037 -0.037 0.000 0.636 14 A CB -1.426 17.561 19.000 -0.021 0.000 0.810 14 A HN 0.542 nan 8.150 nan 0.000 0.448 15 A N -1.507 121.290 122.820 -0.038 0.000 2.168 15 A HA 0.447 4.779 4.320 0.021 0.000 0.215 15 A C 1.213 178.769 177.584 -0.047 0.000 1.152 15 A CA 1.344 53.358 52.037 -0.039 0.000 0.716 15 A CB -0.655 18.331 19.000 -0.024 0.000 0.794 15 A HN 1.913 nan 8.150 nan 0.000 0.465 16 G N -3.653 105.115 108.800 -0.052 0.000 2.307 16 G HA2 0.580 4.552 3.960 0.021 0.000 0.348 16 G HA3 0.580 4.552 3.960 0.021 0.000 0.348 16 G C -0.907 173.974 174.900 -0.030 0.000 1.603 16 G CA -0.264 44.804 45.100 -0.053 0.000 0.961 16 G HN 1.782 nan 8.290 nan 0.000 0.686 17 V N -1.615 118.285 119.914 -0.024 0.000 3.284 17 V HA 0.955 5.088 4.120 0.021 0.000 0.282 17 V C -0.338 175.769 176.094 0.022 0.000 1.901 17 V CA 0.294 62.595 62.300 0.003 0.000 0.970 17 V CB 0.948 nan 31.823 nan 0.000 1.183 17 V HN 2.446 nan 8.190 nan 0.000 0.479 18 S N -0.286 115.436 115.700 0.037 0.000 2.536 18 S HA 0.858 5.341 4.470 0.021 0.000 0.271 18 S C -1.057 173.578 174.600 0.060 0.000 1.134 18 S CA 0.286 58.518 58.200 0.054 0.000 0.897 18 S CB 1.504 64.725 63.200 0.035 0.000 1.094 18 S HN 2.581 nan 8.310 nan 0.000 0.473 19 S N 2.228 117.982 115.700 0.090 0.000 2.575 19 S HA 0.690 5.173 4.470 0.021 0.000 0.278 19 S C -1.267 173.374 174.600 0.067 0.000 1.139 19 S CA -0.365 57.879 58.200 0.075 0.000 0.954 19 S CB 1.566 64.891 63.200 0.208 0.000 1.054 19 S HN 0.732 nan 8.310 nan 0.000 0.483 20 T N 5.323 119.814 114.554 -0.105 0.000 2.779 20 T HA 0.505 4.868 4.350 0.021 0.000 0.280 20 T C -1.070 173.434 174.700 -0.327 0.000 0.987 20 T CA -0.501 61.544 62.100 -0.092 0.000 0.966 20 T CB 0.489 69.319 68.868 -0.064 0.000 0.933 20 T HN 0.618 nan 8.240 nan 0.000 0.442 21 H N 2.177 121.228 119.070 -0.031 0.000 2.529 21 H HA 0.340 4.904 4.556 0.012 0.000 0.348 21 H C -0.380 174.912 175.328 -0.061 0.000 1.079 21 H CA -0.815 55.203 56.048 -0.049 0.000 1.198 21 H CB 1.884 31.606 29.762 -0.066 0.000 1.521 21 H HN 0.395 nan 8.280 nan 0.000 0.514 22 K N 3.846 124.252 120.400 0.011 0.000 2.264 22 K HA 0.302 4.635 4.320 0.021 0.000 0.277 22 K C -0.049 176.529 176.600 -0.037 0.000 1.067 22 K CA -0.434 55.844 56.287 -0.015 0.000 0.900 22 K CB 1.295 33.783 32.500 -0.021 0.000 1.124 22 K HN 0.289 nan 8.250 nan 0.000 0.469 23 L N 3.760 124.935 121.223 -0.080 0.000 2.360 23 L HA 0.194 4.547 4.340 0.021 0.000 0.276 23 L C -0.217 176.604 176.870 -0.081 0.000 1.121 23 L CA -0.615 54.146 54.840 -0.133 0.000 0.845 23 L CB 0.691 42.587 42.059 -0.271 0.000 1.143 23 L HN 0.287 nan 8.230 nan 0.000 0.452 24 V N 3.015 122.880 119.914 -0.081 0.000 2.448 24 V HA 0.280 4.413 4.120 0.021 0.000 0.295 24 V C -0.122 175.931 176.094 -0.068 0.000 1.025 24 V CA -0.727 61.540 62.300 -0.055 0.000 0.859 24 V CB 1.831 33.627 31.823 -0.044 0.000 0.988 24 V HN 0.679 nan 8.190 nan 0.000 0.431 25 N N 3.587 122.263 118.700 -0.040 0.000 2.501 25 N HA 0.373 5.125 4.740 0.021 0.000 0.245 25 N C 0.755 176.248 175.510 -0.027 0.000 0.974 25 N CA -0.062 52.963 53.050 -0.043 0.000 0.941 25 N CB 1.747 40.231 38.487 -0.004 0.000 1.122 25 N HN 0.735 nan 8.380 nan 0.000 0.507 26 G N 1.298 110.075 108.800 -0.038 0.000 3.141 26 G HA2 0.185 4.158 3.960 0.021 0.000 0.218 26 G HA3 0.185 4.158 3.960 0.021 0.000 0.218 26 G C 0.659 175.549 174.900 -0.017 0.000 1.170 26 G CA -0.048 45.037 45.100 -0.024 0.000 0.769 26 G HN 0.598 nan 8.290 nan 0.000 0.546 27 G N -0.918 107.871 108.800 -0.018 0.000 2.563 27 G HA2 0.451 4.424 3.960 0.021 0.000 0.283 27 G HA3 0.451 4.424 3.960 0.021 0.000 0.283 27 G C 0.779 175.680 174.900 0.003 0.000 1.309 27 G CA 0.205 45.302 45.100 -0.006 0.000 1.022 27 G HN 0.373 nan 8.290 nan 0.000 0.501 28 A N -1.009 121.816 122.820 0.008 0.000 2.423 28 A HA 0.446 4.779 4.320 0.021 0.000 0.246 28 A C 0.619 178.211 177.584 0.013 0.000 1.278 28 A CA 0.312 52.355 52.037 0.009 0.000 0.903 28 A CB -0.400 18.605 19.000 0.008 0.000 0.997 28 A HN 0.721 nan 8.150 nan 0.000 0.510 29 E N -0.616 119.596 120.200 0.020 0.000 2.367 29 E HA 0.464 4.827 4.350 0.021 0.000 0.273 29 E C -0.760 175.864 176.600 0.040 0.000 0.903 29 E CA -1.051 55.365 56.400 0.026 0.000 0.764 29 E CB 1.031 30.750 29.700 0.032 0.000 1.252 29 E HN 0.080 nan 8.360 nan 0.000 0.446 30 K N 2.519 122.942 120.400 0.038 0.000 2.355 30 K HA 0.227 4.560 4.320 0.021 0.000 0.270 30 K C -0.122 176.555 176.600 0.129 0.000 1.003 30 K CA -0.324 56.002 56.287 0.065 0.000 0.957 30 K CB 0.423 32.927 32.500 0.005 0.000 0.939 30 K HN 0.602 nan 8.250 nan 0.000 0.482 31 I N 0.762 121.454 120.570 0.202 0.000 2.603 31 I HA 0.497 4.680 4.170 0.021 0.000 0.300 31 I C -0.861 175.506 176.117 0.416 0.000 1.017 31 I CA -1.209 60.252 61.300 0.269 0.000 1.098 31 I CB 1.885 40.015 38.000 0.218 0.000 1.279 31 I HN 0.307 nan 8.210 nan 0.000 0.437 32 V N 6.212 126.369 119.914 0.405 0.000 2.581 32 V HA 0.728 4.861 4.120 0.021 0.000 0.303 32 V C -0.960 175.438 176.094 0.507 0.000 1.041 32 V CA -0.380 62.139 62.300 0.364 0.000 0.907 32 V CB 1.756 33.754 31.823 0.292 0.000 0.994 32 V HN 0.760 nan 8.190 nan 0.000 0.442 33 F N 3.552 123.734 119.950 0.387 0.000 2.626 33 F HA 0.802 5.339 4.527 0.018 0.000 0.311 33 F C -0.942 174.865 175.800 0.011 0.000 1.088 33 F CA -1.226 56.996 58.000 0.369 0.000 0.949 33 F CB 1.803 40.928 39.000 0.208 0.000 1.322 33 F HN 0.512 nan 8.300 nan 0.000 0.461 34 K N 3.183 123.576 120.400 -0.012 0.000 2.482 34 K HA 0.666 4.999 4.320 0.021 0.000 0.251 34 K C -2.018 174.452 176.600 -0.217 0.000 0.936 34 K CA -0.602 55.276 56.287 -0.682 0.000 0.791 34 K CB 2.026 33.610 32.500 -1.526 0.000 1.213 34 K HN 0.874 nan 8.250 nan 0.000 0.428 35 I N 3.556 123.970 120.570 -0.259 0.000 2.404 35 I HA 0.381 4.564 4.170 0.021 0.000 0.293 35 I C -0.344 175.689 176.117 -0.141 0.000 0.992 35 I CA -0.868 60.368 61.300 -0.108 0.000 1.149 35 I CB 1.831 39.795 38.000 -0.060 0.000 1.315 35 I HN 0.395 nan 8.210 nan 0.000 0.446 36 K N 3.703 124.071 120.400 -0.053 0.000 2.397 36 K HA 0.465 4.798 4.320 0.021 0.000 0.253 36 K C -0.933 175.631 176.600 -0.060 0.000 0.932 36 K CA -0.508 55.748 56.287 -0.051 0.000 0.795 36 K CB 2.483 34.986 32.500 0.003 0.000 1.159 36 K HN 0.592 nan 8.250 nan 0.000 0.424 37 S N 0.616 116.275 115.700 -0.068 0.000 2.525 37 S HA 0.120 4.603 4.470 0.021 0.000 0.290 37 S C 1.044 175.608 174.600 -0.061 0.000 1.152 37 S CA -0.553 57.589 58.200 -0.097 0.000 1.072 37 S CB 1.165 64.304 63.200 -0.102 0.000 1.027 37 S HN 0.649 nan 8.310 nan 0.000 0.500 38 S N 3.130 118.784 115.700 -0.077 0.000 2.561 38 S HA 0.069 4.552 4.470 0.021 0.000 0.225 38 S C 0.442 175.041 174.600 -0.001 0.000 0.977 38 S CA 0.115 58.294 58.200 -0.036 0.000 0.926 38 S CB -0.424 62.751 63.200 -0.043 0.000 0.769 38 S HN 0.676 nan 8.310 nan 0.000 0.533 39 N N 1.140 119.850 118.700 0.016 0.000 2.577 39 N HA 0.284 5.037 4.740 0.021 0.000 0.275 39 N C -1.160 174.440 175.510 0.151 0.000 1.091 39 N CA -0.372 52.745 53.050 0.112 0.000 0.843 39 N CB 1.015 39.647 38.487 0.242 0.000 1.295 39 N HN 0.050 nan 8.380 nan 0.000 0.530 40 N N 2.300 121.055 118.700 0.091 0.000 2.268 40 N HA 0.101 4.854 4.740 0.021 0.000 0.204 40 N C 0.305 175.857 175.510 0.070 0.000 1.124 40 N CA -0.111 52.987 53.050 0.081 0.000 0.838 40 N CB 0.464 38.976 38.487 0.042 0.000 0.994 40 N HN 0.513 nan 8.380 nan 0.000 0.489 41 N N 1.148 119.891 118.700 0.071 0.000 2.245 41 N HA -0.026 4.727 4.740 0.021 0.000 0.185 41 N C 0.682 176.191 175.510 -0.002 0.000 1.036 41 N CA 1.002 54.071 53.050 0.031 0.000 0.857 41 N CB 0.107 38.607 38.487 0.022 0.000 1.015 41 N HN 0.183 nan 8.380 nan 0.000 0.436 42 E N -0.793 119.387 120.200 -0.033 0.000 2.465 42 E HA 0.186 4.549 4.350 0.021 0.000 0.195 42 E C -0.857 175.526 176.600 -0.361 0.000 1.028 42 E CA -0.030 56.249 56.400 -0.202 0.000 0.899 42 E CB 0.196 29.713 29.700 -0.306 0.000 1.032 42 E HN 0.300 nan 8.360 nan 0.000 0.468 43 Y N -0.236 120.062 120.300 -0.003 0.000 2.477 43 Y HA 0.559 5.117 4.550 0.012 0.000 0.347 43 Y C 0.014 175.912 175.900 -0.002 0.000 0.981 43 Y CA -1.187 56.911 58.100 -0.003 0.000 1.033 43 Y CB 1.497 39.951 38.460 -0.009 0.000 1.245 43 Y HN -0.294 nan 8.280 nan 0.000 0.455 44 R N 2.624 123.234 120.500 0.182 0.000 2.532 44 R HA 0.509 4.862 4.340 0.021 0.000 0.297 44 R C -1.746 174.614 176.300 0.099 0.000 0.984 44 R CA -0.986 55.177 56.100 0.104 0.000 0.884 44 R CB 2.624 32.964 30.300 0.066 0.000 1.182 44 R HN 0.712 nan 8.270 nan 0.000 0.442 45 I N 1.446 122.055 120.570 0.064 0.000 2.404 45 I HA 0.614 4.797 4.170 0.021 0.000 0.293 45 I C -1.001 175.145 176.117 0.049 0.000 0.992 45 I CA -0.506 60.821 61.300 0.045 0.000 1.149 45 I CB 1.830 39.833 38.000 0.004 0.000 1.315 45 I HN 0.717 nan 8.210 nan 0.000 0.446 46 A N 9.095 131.951 122.820 0.059 0.000 2.385 46 A HA 0.846 5.179 4.320 0.021 0.000 0.290 46 A C -2.914 174.724 177.584 0.089 0.000 1.094 46 A CA -1.142 50.937 52.037 0.071 0.000 0.729 46 A CB 1.029 20.067 19.000 0.063 0.000 1.194 46 A HN 0.492 nan 8.150 nan 0.000 0.442 47 P HA 0.334 nan 4.420 nan 0.000 0.285 47 P C 0.587 177.966 177.300 0.131 0.000 1.285 47 P CA -0.465 62.712 63.100 0.127 0.000 0.854 47 P CB 2.128 33.914 31.700 0.143 0.000 1.180 48 V N -0.353 119.602 119.914 0.069 0.000 2.992 48 V HA 0.207 4.339 4.120 0.021 0.000 0.250 48 V C -0.016 175.888 176.094 -0.316 0.000 1.090 48 V CA 0.946 63.193 62.300 -0.089 0.000 1.101 48 V CB -0.578 31.170 31.823 -0.125 0.000 0.743 48 V HN 0.289 nan 8.190 nan 0.000 0.468 49 F N -0.593 119.255 119.950 -0.170 0.000 2.561 49 F HA 0.852 5.391 4.527 0.020 0.000 0.321 49 F C 0.543 175.899 175.800 -0.741 0.000 1.065 49 F CA 0.119 57.833 58.000 -0.475 0.000 0.934 49 F CB 2.052 40.816 39.000 -0.394 0.000 1.215 49 F HN 0.142 nan 8.300 nan 0.000 0.471 50 G N 0.637 108.706 108.800 -1.219 0.000 2.342 50 G HA2 0.509 4.482 3.960 0.021 0.000 0.297 50 G HA3 0.509 4.482 3.960 0.021 0.000 0.297 50 G C -2.335 171.884 174.900 -1.136 0.000 1.313 50 G CA -0.786 43.631 45.100 -1.138 0.000 0.830 50 G HN 0.274 nan 8.290 nan 0.000 0.506 51 F N -0.927 118.963 119.950 -0.100 0.000 2.579 51 F HA 0.775 5.316 4.527 0.023 0.000 0.324 51 F C 0.113 176.085 175.800 0.287 0.000 1.058 51 F CA -1.015 57.050 58.000 0.109 0.000 0.944 51 F CB 2.714 41.757 39.000 0.071 0.000 1.245 51 F HN 0.291 nan 8.300 nan 0.000 0.477 52 V N 1.784 121.978 119.914 0.466 0.000 2.488 52 V HA 0.273 4.406 4.120 0.021 0.000 0.293 52 V C -0.811 175.396 176.094 0.189 0.000 1.027 52 V CA -1.064 61.411 62.300 0.292 0.000 0.862 52 V CB 1.365 33.322 31.823 0.222 0.000 1.008 52 V HN 0.605 nan 8.190 nan 0.000 0.428 53 D N 4.966 125.444 120.400 0.131 0.000 2.368 53 D HA 0.246 4.899 4.640 0.021 0.000 0.240 53 D C -2.451 173.878 176.300 0.049 0.000 1.169 53 D CA -1.148 52.894 54.000 0.070 0.000 0.906 53 D CB 1.009 41.836 40.800 0.045 0.000 1.187 53 D HN 0.262 nan 8.370 nan 0.000 0.435 54 P HA -0.038 nan 4.420 nan 0.000 0.264 54 P C 0.354 177.663 177.300 0.014 0.000 1.193 54 P CA 0.533 63.644 63.100 0.019 0.000 0.763 54 P CB 0.384 32.091 31.700 0.011 0.000 0.810 55 S N 0.419 116.124 115.700 0.009 0.000 3.445 55 S HA -0.165 4.318 4.470 0.021 0.000 0.319 55 S C 0.596 175.202 174.600 0.011 0.000 1.209 55 S CA 0.757 58.960 58.200 0.005 0.000 0.934 55 S CB -2.396 60.806 63.200 0.003 0.000 0.999 55 S HN 0.779 nan 8.310 nan 0.000 0.582 56 G N -0.023 108.789 108.800 0.020 0.000 2.667 56 G HA2 0.793 4.766 3.960 0.021 0.000 0.310 56 G HA3 0.793 4.766 3.960 0.021 0.000 0.310 56 G C -0.481 174.437 174.900 0.031 0.000 1.259 56 G CA -0.273 44.845 45.100 0.030 0.000 1.019 56 G HN 1.569 nan 8.290 nan 0.000 0.496 57 S N -1.240 114.484 115.700 0.041 0.000 2.588 57 S HA 0.774 5.257 4.470 0.021 0.000 0.275 57 S C -1.164 173.474 174.600 0.063 0.000 1.130 57 S CA -0.961 57.259 58.200 0.034 0.000 0.855 57 S CB 2.513 65.721 63.200 0.014 0.000 1.116 57 S HN 0.690 nan 8.310 nan 0.000 0.472 58 K N 0.795 121.225 120.400 0.051 0.000 2.507 58 K HA 0.525 4.858 4.320 0.021 0.000 0.251 58 K C -2.015 174.605 176.600 0.033 0.000 0.943 58 K CA -0.228 56.112 56.287 0.088 0.000 0.794 58 K CB 1.411 34.025 32.500 0.190 0.000 1.188 58 K HN 0.631 nan 8.250 nan 0.000 0.428 59 D N 1.991 122.423 120.400 0.052 0.000 2.304 59 D HA 0.193 4.846 4.640 0.021 0.000 0.250 59 D C -1.055 175.274 176.300 0.048 0.000 1.107 59 D CA -0.021 54.001 54.000 0.035 0.000 0.885 59 D CB 1.620 42.442 40.800 0.036 0.000 1.192 59 D HN 0.220 nan 8.370 nan 0.000 0.436 60 V N 3.852 123.786 119.914 0.034 0.000 2.407 60 V HA 0.334 4.467 4.120 0.021 0.000 0.291 60 V C -0.905 175.236 176.094 0.078 0.000 1.018 60 V CA -0.537 61.788 62.300 0.041 0.000 0.842 60 V CB 1.589 33.391 31.823 -0.036 0.000 0.996 60 V HN 0.242 nan 8.190 nan 0.000 0.426 61 V N 8.380 128.340 119.914 0.075 0.000 2.407 61 V HA 0.488 4.620 4.120 0.021 0.000 0.278 61 V C 0.167 176.317 176.094 0.093 0.000 1.037 61 V CA -0.353 61.998 62.300 0.086 0.000 0.900 61 V CB 1.551 33.413 31.823 0.064 0.000 0.983 61 V HN 0.738 nan 8.190 nan 0.000 0.459 62 I N 4.299 124.946 120.570 0.128 0.000 2.312 62 I HA 0.324 4.507 4.170 0.021 0.000 0.290 62 I C 0.201 176.410 176.117 0.154 0.000 1.008 62 I CA 0.041 61.423 61.300 0.137 0.000 1.226 62 I CB 1.443 39.529 38.000 0.144 0.000 1.371 62 I HN 0.540 nan 8.210 nan 0.000 0.468 63 T N 5.862 120.503 114.554 0.145 0.000 2.771 63 T HA 0.444 4.807 4.350 0.021 0.000 0.281 63 T C -0.195 174.559 174.700 0.090 0.000 0.982 63 T CA -0.603 61.556 62.100 0.098 0.000 0.978 63 T CB 1.244 70.148 68.868 0.060 0.000 0.930 63 T HN 0.445 nan 8.240 nan 0.000 0.447 64 R N 2.359 122.862 120.500 0.005 0.000 2.445 64 R HA 0.607 4.960 4.340 0.021 0.000 0.308 64 R C 0.077 176.281 176.300 -0.160 0.000 0.961 64 R CA -0.460 55.526 56.100 -0.188 0.000 0.862 64 R CB 0.707 30.875 30.300 -0.221 0.000 1.144 64 R HN 0.752 nan 8.270 nan 0.000 0.447 65 T N 0.952 115.384 114.554 -0.203 0.000 2.937 65 T HA 0.712 5.075 4.350 0.021 0.000 0.283 65 T C 0.188 174.804 174.700 -0.141 0.000 1.012 65 T CA -0.668 61.355 62.100 -0.127 0.000 0.997 65 T CB 1.334 70.149 68.868 -0.088 0.000 1.136 65 T HN 0.704 nan 8.240 nan 0.000 0.551 66 A N 0.146 122.912 122.820 -0.090 0.000 2.520 66 A HA 0.618 4.951 4.320 0.021 0.000 0.245 66 A C 0.816 178.353 177.584 -0.078 0.000 1.072 66 A CA 0.335 52.327 52.037 -0.076 0.000 0.761 66 A CB -0.968 18.003 19.000 -0.048 0.000 1.004 66 A HN 1.568 nan 8.150 nan 0.000 0.499 67 G N -0.334 108.421 108.800 -0.075 0.000 2.488 67 G HA2 0.689 4.662 3.960 0.021 0.000 0.301 67 G HA3 0.689 4.662 3.960 0.021 0.000 0.301 67 G C -0.501 174.373 174.900 -0.043 0.000 1.339 67 G CA -0.082 44.982 45.100 -0.061 0.000 0.803 67 G HN 1.632 nan 8.290 nan 0.000 0.482 68 A N 0.872 123.676 122.820 -0.027 0.000 2.425 68 A HA 0.712 5.045 4.320 0.021 0.000 0.249 68 A C -1.805 175.774 177.584 -0.008 0.000 1.084 68 A CA -0.901 51.128 52.037 -0.014 0.000 0.781 68 A CB -0.242 18.755 19.000 -0.005 0.000 1.019 68 A HN 0.466 nan 8.150 nan 0.000 0.490 69 P HA 0.242 nan 4.420 nan 0.000 0.266 69 P C -0.558 176.755 177.300 0.021 0.000 1.195 69 P CA 0.187 63.293 63.100 0.010 0.000 0.768 69 P CB 0.582 32.287 31.700 0.009 0.000 0.838 70 K N 0.841 121.265 120.400 0.040 0.000 2.660 70 K HA 0.218 4.551 4.320 0.021 0.000 0.285 70 K C -1.328 175.311 176.600 0.065 0.000 0.997 70 K CA -0.631 55.685 56.287 0.048 0.000 0.861 70 K CB 1.471 34.002 32.500 0.053 0.000 1.469 70 K HN 0.225 nan 8.250 nan 0.000 0.395 71 E N 1.960 122.187 120.200 0.046 0.000 2.156 71 E HA 0.329 4.691 4.350 0.021 0.000 0.279 71 E C -0.989 175.627 176.600 0.027 0.000 0.965 71 E CA -0.312 56.108 56.400 0.034 0.000 0.789 71 E CB 1.590 31.299 29.700 0.015 0.000 1.098 71 E HN 0.474 nan 8.360 nan 0.000 0.397 72 D N 1.273 121.676 120.400 0.006 0.000 2.714 72 D HA 0.466 5.119 4.640 0.021 0.000 0.278 72 D C -0.452 175.785 176.300 -0.105 0.000 1.102 72 D CA -0.571 53.405 54.000 -0.040 0.000 1.108 72 D CB 1.806 42.582 40.800 -0.040 0.000 1.444 72 D HN 0.139 nan 8.370 nan 0.000 0.568 73 K N 0.315 120.633 120.400 -0.138 0.000 2.464 73 K HA 0.514 4.847 4.320 0.021 0.000 0.253 73 K C -1.374 175.113 176.600 -0.188 0.000 0.933 73 K CA -0.845 55.353 56.287 -0.148 0.000 0.801 73 K CB 2.568 35.010 32.500 -0.096 0.000 1.271 73 K HN 0.078 nan 8.250 nan 0.000 0.430 74 L N 2.806 123.907 121.223 -0.204 0.000 2.298 74 L HA 0.372 4.725 4.340 0.021 0.000 0.284 74 L C -1.325 175.446 176.870 -0.165 0.000 1.013 74 L CA -0.608 54.109 54.840 -0.206 0.000 0.824 74 L CB 1.682 43.584 42.059 -0.261 0.000 1.221 74 L HN 0.365 nan 8.230 nan 0.000 0.418 75 V N 5.895 125.728 119.914 -0.136 0.000 2.394 75 V HA 0.439 4.571 4.120 0.021 0.000 0.282 75 V C -0.267 175.720 176.094 -0.178 0.000 1.031 75 V CA -0.705 61.492 62.300 -0.172 0.000 0.881 75 V CB 1.673 33.397 31.823 -0.166 0.000 0.982 75 V HN 0.447 nan 8.190 nan 0.000 0.451 76 V N 5.353 125.156 119.914 -0.185 0.000 2.311 76 V HA 0.363 4.496 4.120 0.021 0.000 0.275 76 V C -0.048 176.016 176.094 -0.050 0.000 1.022 76 V CA -0.642 61.620 62.300 -0.063 0.000 0.830 76 V CB 0.549 32.353 31.823 -0.031 0.000 1.012 76 V HN 0.788 nan 8.190 nan 0.000 0.452 77 H N 5.899 125.035 119.070 0.110 0.000 2.562 77 H HA 0.508 5.076 4.556 0.020 0.000 0.314 77 H C -0.453 175.078 175.328 0.339 0.000 1.079 77 H CA 0.029 56.138 56.048 0.102 0.000 1.349 77 H CB 1.399 31.226 29.762 0.107 0.000 1.432 77 H HN 0.653 nan 8.280 nan 0.000 0.479 78 F N 0.434 120.587 119.950 0.338 0.000 2.650 78 F HA 0.841 5.380 4.527 0.020 0.000 0.320 78 F C -1.040 174.870 175.800 0.184 0.000 1.091 78 F CA -1.205 56.990 58.000 0.326 0.000 0.962 78 F CB 1.327 40.467 39.000 0.234 0.000 1.363 78 F HN 0.597 nan 8.300 nan 0.000 0.482 79 A N 0.384 123.440 122.820 0.395 0.000 2.566 79 A HA 0.608 4.941 4.320 0.021 0.000 0.290 79 A C -1.002 176.700 177.584 0.197 0.000 1.071 79 A CA -0.415 51.734 52.037 0.186 0.000 0.658 79 A CB 0.703 19.660 19.000 -0.071 0.000 1.285 79 A HN 1.296 nan 8.150 nan 0.000 0.427 80 S N 0.272 116.048 115.700 0.127 0.000 2.537 80 S HA 0.450 4.932 4.470 0.021 0.000 0.286 80 S C 0.563 175.221 174.600 0.096 0.000 1.299 80 S CA 0.219 58.484 58.200 0.108 0.000 1.067 80 S CB -0.038 63.202 63.200 0.067 0.000 0.864 80 S HN 2.102 nan 8.310 nan 0.000 0.494 81 A N 7.208 130.105 122.820 0.128 0.000 2.454 81 A HA 0.495 4.828 4.320 0.021 0.000 0.260 81 A C -1.817 175.809 177.584 0.070 0.000 1.106 81 A CA -1.313 50.814 52.037 0.150 0.000 0.780 81 A CB -0.219 18.880 19.000 0.164 0.000 1.044 81 A HN 0.798 nan 8.150 nan 0.000 0.498 82 P HA 0.292 nan 4.420 nan 0.000 0.275 82 P C 1.033 178.337 177.300 0.005 0.000 1.228 82 P CA 0.562 63.679 63.100 0.028 0.000 0.786 82 P CB 1.138 32.854 31.700 0.027 0.000 0.927 83 A N 3.831 126.648 122.820 -0.004 0.000 2.268 83 A HA -0.284 4.049 4.320 0.021 0.000 0.292 83 A C 1.095 178.657 177.584 -0.036 0.000 4.069 83 A CA 2.615 54.642 52.037 -0.016 0.000 1.021 83 A CB -1.946 17.049 19.000 -0.010 0.000 0.480 83 A HN 0.635 nan 8.150 nan 0.000 0.425 84 D N -0.655 119.724 120.400 -0.035 0.000 2.804 84 D HA 0.535 5.188 4.640 0.021 0.000 0.308 84 D C 0.005 176.269 176.300 -0.061 0.000 1.371 84 D CA 0.631 54.596 54.000 -0.057 0.000 0.823 84 D CB 0.005 40.782 40.800 -0.039 0.000 1.126 84 D HN 0.772 nan 8.370 nan 0.000 0.467 85 A N 0.406 123.195 122.820 -0.051 0.000 2.540 85 A HA 0.246 4.579 4.320 0.021 0.000 0.239 85 A C 1.499 179.047 177.584 -0.060 0.000 1.061 85 A CA 0.464 52.516 52.037 0.026 0.000 0.758 85 A CB 0.271 19.384 19.000 0.190 0.000 0.991 85 A HN 0.228 nan 8.150 nan 0.000 0.502 86 T N -1.201 113.403 114.554 0.085 0.000 2.990 86 T HA 0.191 4.554 4.350 0.021 0.000 0.250 86 T C -0.009 174.898 174.700 0.345 0.000 1.041 86 T CA 0.519 62.675 62.100 0.094 0.000 1.010 86 T CB -0.043 68.855 68.868 0.050 0.000 1.003 86 T HN 0.783 nan 8.240 nan 0.000 0.499 87 D N 0.577 121.211 120.400 0.391 0.000 2.736 87 D HA 0.501 5.154 4.640 0.021 0.000 0.243 87 D C 0.966 177.294 176.300 0.046 0.000 1.304 87 D CA -0.563 53.578 54.000 0.234 0.000 0.934 87 D CB 1.733 42.565 40.800 0.053 0.000 1.382 87 D HN 0.042 nan 8.370 nan 0.000 0.571 88 A N 2.922 125.425 122.820 -0.527 0.000 1.927 88 A HA -0.317 4.016 4.320 0.021 0.000 0.220 88 A C 2.052 179.517 177.584 -0.197 0.000 1.185 88 A CA 2.195 53.852 52.037 -0.632 0.000 0.639 88 A CB -0.663 17.703 19.000 -1.057 0.000 0.820 88 A HN 0.715 nan 8.150 nan 0.000 0.451 89 Q N -0.878 118.664 119.800 -0.430 0.000 2.084 89 Q HA -0.118 4.234 4.340 0.021 0.000 0.202 89 Q C 2.247 178.025 176.000 -0.371 0.000 0.978 89 Q CA 1.637 56.913 55.803 -0.879 0.000 0.844 89 Q CB -0.356 27.575 28.738 -1.345 0.000 0.898 89 Q HN 0.643 nan 8.270 nan 0.000 0.426 90 A N 0.559 123.250 122.820 -0.216 0.000 1.877 90 A HA -0.137 4.196 4.320 0.021 0.000 0.216 90 A C 2.234 179.811 177.584 -0.011 0.000 1.186 90 A CA 1.764 53.745 52.037 -0.094 0.000 0.620 90 A CB -0.965 18.006 19.000 -0.048 0.000 0.822 90 A HN 0.543 nan 8.150 nan 0.000 0.443 91 A N -1.882 120.963 122.820 0.041 0.000 1.929 91 A HA 0.044 4.376 4.320 0.021 0.000 0.216 91 A C 1.920 179.552 177.584 0.080 0.000 1.176 91 A CA 1.223 53.310 52.037 0.082 0.000 0.628 91 A CB -0.659 18.440 19.000 0.166 0.000 0.816 91 A HN 0.494 nan 8.150 nan 0.000 0.444 92 F N 0.340 120.289 119.950 -0.002 0.000 2.494 92 F HA -0.107 4.435 4.527 0.025 0.000 0.298 92 F C 2.029 177.849 175.800 0.033 0.000 1.106 92 F CA 1.066 59.098 58.000 0.054 0.000 1.452 92 F CB 0.068 39.168 39.000 0.166 0.000 1.085 92 F HN 0.048 nan 8.300 nan 0.000 0.569 93 V N -0.769 119.238 119.914 0.156 0.000 2.759 93 V HA -0.212 3.920 4.120 0.021 0.000 0.256 93 V C 2.087 178.208 176.094 0.044 0.000 1.080 93 V CA 1.665 64.018 62.300 0.089 0.000 1.101 93 V CB -0.929 30.911 31.823 0.028 0.000 0.698 93 V HN 0.390 nan 8.190 nan 0.000 0.477 94 A N -1.307 121.519 122.820 0.010 0.000 2.469 94 A HA 0.454 4.787 4.320 0.021 0.000 0.245 94 A C 0.526 178.079 177.584 -0.052 0.000 1.221 94 A CA 0.065 52.094 52.037 -0.014 0.000 0.946 94 A CB 0.541 19.535 19.000 -0.010 0.000 1.049 94 A HN 0.245 nan 8.150 nan 0.000 0.529 95 V N 0.879 120.723 119.914 -0.116 0.000 2.513 95 V HA 0.655 4.788 4.120 0.021 0.000 0.299 95 V C 0.307 176.265 176.094 -0.227 0.000 1.035 95 V CA -0.544 61.642 62.300 -0.191 0.000 0.889 95 V CB 1.424 33.077 31.823 -0.284 0.000 0.988 95 V HN 0.413 nan 8.190 nan 0.000 0.440 96 A N 6.316 129.048 122.820 -0.147 0.000 2.289 96 A HA 0.762 5.095 4.320 0.021 0.000 0.298 96 A C -2.365 175.139 177.584 -0.133 0.000 1.208 96 A CA -1.472 50.504 52.037 -0.101 0.000 0.845 96 A CB 0.054 19.023 19.000 -0.052 0.000 1.125 96 A HN 0.707 nan 8.150 nan 0.000 0.517 97 P HA 0.118 nan 4.420 nan 0.000 0.264 97 P C 0.674 177.906 177.300 -0.114 0.000 1.179 97 P CA 0.709 63.761 63.100 -0.080 0.000 0.763 97 P CB 0.856 32.610 31.700 0.091 0.000 0.806 98 A N 2.316 125.034 122.820 -0.171 0.000 2.063 98 A HA 0.491 4.824 4.320 0.021 0.000 0.211 98 A C 0.981 178.411 177.584 -0.257 0.000 1.177 98 A CA 1.371 53.327 52.037 -0.136 0.000 0.759 98 A CB -0.271 18.720 19.000 -0.015 0.000 0.857 98 A HN 0.646 nan 8.150 nan 0.000 0.468 99 G N -1.887 106.498 108.800 -0.691 0.000 2.559 99 G HA2 0.521 4.493 3.960 0.021 0.000 0.291 99 G HA3 0.521 4.493 3.960 0.021 0.000 0.291 99 G C -0.892 173.266 174.900 -1.237 0.000 1.424 99 G CA 0.247 44.857 45.100 -0.816 0.000 0.786 99 G HN 0.808 nan 8.290 nan 0.000 0.485 100 T N -2.443 111.804 114.554 -0.512 0.000 2.916 100 T HA 0.748 5.111 4.350 0.021 0.000 0.305 100 T C -0.684 174.075 174.700 0.098 0.000 1.119 100 T CA -0.281 61.672 62.100 -0.245 0.000 1.008 100 T CB 1.403 70.054 68.868 -0.361 0.000 1.129 100 T HN 1.876 nan 8.240 nan 0.000 0.480 101 V N -0.263 119.738 119.914 0.145 0.000 2.588 101 V HA 0.854 4.986 4.120 0.021 0.000 0.304 101 V C -0.349 175.719 176.094 -0.043 0.000 1.042 101 V CA -0.673 61.670 62.300 0.073 0.000 0.877 101 V CB 1.494 33.360 31.823 0.072 0.000 0.996 101 V HN 1.065 nan 8.190 nan 0.000 0.425 102 T N 6.019 120.537 114.554 -0.060 0.000 2.797 102 T HA 0.674 5.036 4.350 0.021 0.000 0.279 102 T C -0.227 174.414 174.700 -0.099 0.000 0.991 102 T CA -0.102 61.942 62.100 -0.093 0.000 0.979 102 T CB 1.127 69.945 68.868 -0.083 0.000 0.943 102 T HN 0.650 nan 8.240 nan 0.000 0.444 103 I N 6.340 126.826 120.570 -0.139 0.000 2.328 103 I HA 0.303 4.486 4.170 0.021 0.000 0.287 103 I C -2.047 173.971 176.117 -0.165 0.000 1.012 103 I CA -2.573 58.627 61.300 -0.166 0.000 1.195 103 I CB 1.887 39.724 38.000 -0.272 0.000 1.350 103 I HN 0.309 nan 8.210 nan 0.000 0.464 104 P HA 0.216 nan 4.420 nan 0.000 0.275 104 P C -1.095 176.139 177.300 -0.110 0.000 1.228 104 P CA -0.344 62.696 63.100 -0.099 0.000 0.786 104 P CB 1.066 32.733 31.700 -0.055 0.000 0.927 105 M N 1.559 121.090 119.600 -0.115 0.000 2.085 105 M HA 0.240 4.733 4.480 0.021 0.000 0.309 105 M C -0.369 175.940 176.300 0.015 0.000 0.947 105 M CA -0.162 55.084 55.300 -0.091 0.000 0.918 105 M CB 1.639 34.068 32.600 -0.285 0.000 1.504 105 M HN 0.153 nan 8.290 nan 0.000 0.420 106 S N 2.601 118.333 115.700 0.054 0.000 2.461 106 S HA 0.613 5.096 4.470 0.021 0.000 0.322 106 S C -0.105 174.553 174.600 0.098 0.000 1.063 106 S CA -0.747 57.493 58.200 0.067 0.000 1.120 106 S CB 1.006 64.230 63.200 0.041 0.000 0.968 106 S HN 0.708 nan 8.310 nan 0.000 0.467 107 A N 3.609 126.498 122.820 0.115 0.000 2.279 107 A HA 0.614 4.947 4.320 0.021 0.000 0.306 107 A C 0.599 178.209 177.584 0.044 0.000 1.300 107 A CA -0.624 51.464 52.037 0.085 0.000 0.925 107 A CB -0.091 18.953 19.000 0.073 0.000 1.152 107 A HN 0.675 nan 8.150 nan 0.000 0.544 108 T N 0.024 114.597 114.554 0.031 0.000 2.918 108 T HA 0.779 5.141 4.350 0.021 0.000 0.286 108 T C 0.364 175.070 174.700 0.009 0.000 1.026 108 T CA -0.098 62.014 62.100 0.020 0.000 1.031 108 T CB 1.620 70.500 68.868 0.020 0.000 1.046 108 T HN 1.213 nan 8.240 nan 0.000 0.479 109 A N 0.000 122.824 122.820 0.006 0.000 2.254 109 A HA 0.000 4.333 4.320 0.021 0.000 0.244 109 A CA 0.000 52.038 52.037 0.001 0.000 0.836 109 A CB 0.000 19.000 19.000 0.001 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486