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_B 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 0.000 176.717 176.870 -0.255 0.000 1.165 3 L CA 0.000 54.629 54.840 -0.352 0.000 0.813 3 L CB 0.000 41.638 42.059 -0.702 0.000 0.961 4 T N 1.192 115.641 114.554 -0.175 0.000 2.916 4 T HA 0.932 5.280 4.350 -0.002 0.000 0.292 4 T C -0.496 174.134 174.700 -0.117 0.000 1.055 4 T CA -0.342 61.682 62.100 -0.126 0.000 1.009 4 T CB 2.302 71.120 68.868 -0.084 0.000 1.118 4 T HN 0.802 nan 8.240 nan 0.000 0.497 5 A N 1.107 123.872 122.820 -0.091 0.000 2.343 5 A HA 0.733 5.052 4.320 -0.002 0.000 0.316 5 A C -1.216 176.359 177.584 -0.015 0.000 1.104 5 A CA -0.692 51.304 52.037 -0.069 0.000 0.768 5 A CB 1.379 20.318 19.000 -0.102 0.000 1.213 5 A HN 0.936 nan 8.150 nan 0.000 0.456 6 D N 2.707 123.120 120.400 0.020 0.000 2.620 6 D HA 0.588 5.227 4.640 -0.002 0.000 0.252 6 D C -2.894 173.439 176.300 0.055 0.000 1.207 6 D CA -1.351 52.670 54.000 0.035 0.000 0.884 6 D CB 2.145 42.943 40.800 -0.003 0.000 1.262 6 D HN 0.197 nan 8.370 nan 0.000 0.552 7 P HA 0.163 nan 4.420 nan 0.000 0.272 7 P C -1.950 175.455 177.300 0.175 0.000 1.223 7 P CA -1.101 62.078 63.100 0.133 0.000 0.784 7 P CB 0.631 32.401 31.700 0.116 0.000 0.923 8 P HA 0.030 nan 4.420 nan 0.000 0.236 8 P C -0.193 177.069 177.300 -0.063 0.000 1.177 8 P CA 1.011 64.099 63.100 -0.020 0.000 0.773 8 P CB 0.442 32.128 31.700 -0.023 0.000 0.878 9 A N -0.717 122.093 122.820 -0.016 0.000 2.475 9 A HA 0.542 4.861 4.320 -0.002 0.000 0.301 9 A C -1.127 176.482 177.584 0.043 0.000 1.059 9 A CA -0.561 51.450 52.037 -0.044 0.000 0.710 9 A CB 1.246 20.236 19.000 -0.017 0.000 1.288 9 A HN 0.174 nan 8.150 nan 0.000 0.408 10 C N 2.338 121.626 119.300 -0.019 0.000 2.322 10 C HA 0.874 5.332 4.460 -0.002 0.000 0.324 10 C C 0.157 175.193 174.990 0.077 0.000 1.284 10 C CA 0.361 59.443 59.018 0.106 0.000 1.606 10 C CB -0.159 27.610 27.740 0.048 0.000 2.251 10 C HN 1.128 nan 8.230 nan 0.000 0.502 11 T N 3.970 118.581 114.554 0.095 0.000 2.881 11 T HA 0.669 5.018 4.350 -0.002 0.000 0.291 11 T C -0.615 174.130 174.700 0.075 0.000 0.990 11 T CA -0.448 61.695 62.100 0.070 0.000 0.976 11 T CB 0.856 69.752 68.868 0.046 0.000 0.970 11 T HN 1.580 nan 8.240 nan 0.000 0.438 12 V N -0.257 119.707 119.914 0.083 0.000 3.114 12 V HA 0.875 4.994 4.120 -0.002 0.000 0.308 12 V C -3.280 172.842 176.094 0.046 0.000 1.168 12 V CA -3.233 59.110 62.300 0.070 0.000 1.015 12 V CB 1.757 33.642 31.823 0.104 0.000 1.050 12 V HN 0.607 nan 8.190 nan 0.000 0.433 13 P HA 0.344 nan 4.420 nan 0.000 0.271 13 P C 0.680 177.976 177.300 -0.006 0.000 1.216 13 P CA 0.437 63.542 63.100 0.008 0.000 0.771 13 P CB 1.264 32.965 31.700 0.002 0.000 0.864 14 A N 3.860 126.673 122.820 -0.011 0.000 2.019 14 A HA -0.138 4.180 4.320 -0.002 0.000 0.219 14 A C 1.992 179.545 177.584 -0.051 0.000 1.164 14 A CA 1.975 53.993 52.037 -0.032 0.000 0.644 14 A CB -1.384 17.604 19.000 -0.021 0.000 0.805 14 A HN 0.550 nan 8.150 nan 0.000 0.449 15 A N -1.492 121.307 122.820 -0.035 0.000 2.119 15 A HA 0.457 4.775 4.320 -0.002 0.000 0.216 15 A C 1.220 178.778 177.584 -0.043 0.000 1.152 15 A CA 1.318 53.333 52.037 -0.036 0.000 0.708 15 A CB -0.600 18.386 19.000 -0.023 0.000 0.805 15 A HN 1.905 nan 8.150 nan 0.000 0.460 16 G N -3.644 105.130 108.800 -0.044 0.000 2.312 16 G HA2 0.573 4.531 3.960 -0.002 0.000 0.347 16 G HA3 0.573 4.531 3.960 -0.002 0.000 0.347 16 G C -0.913 173.977 174.900 -0.018 0.000 1.564 16 G CA -0.282 44.792 45.100 -0.042 0.000 0.981 16 G HN 1.780 nan 8.290 nan 0.000 0.678 17 V N -1.667 118.243 119.914 -0.008 0.000 3.260 17 V HA 0.949 5.067 4.120 -0.002 0.000 0.276 17 V C -0.382 175.730 176.094 0.030 0.000 1.897 17 V CA 0.228 62.535 62.300 0.012 0.000 0.976 17 V CB 1.057 nan 31.823 nan 0.000 1.228 17 V HN 2.389 nan 8.190 nan 0.000 0.477 18 S N -0.033 115.685 115.700 0.031 0.000 2.572 18 S HA 0.805 5.274 4.470 -0.002 0.000 0.274 18 S C -1.048 173.563 174.600 0.018 0.000 1.150 18 S CA 0.283 58.504 58.200 0.035 0.000 0.944 18 S CB 1.382 64.592 63.200 0.017 0.000 1.071 18 S HN 2.407 nan 8.310 nan 0.000 0.479 19 S N 3.000 118.717 115.700 0.028 0.000 2.647 19 S HA 0.654 5.122 4.470 -0.002 0.000 0.300 19 S C -0.926 173.593 174.600 -0.134 0.000 1.129 19 S CA -0.348 57.819 58.200 -0.055 0.000 1.029 19 S CB 1.305 64.544 63.200 0.065 0.000 1.007 19 S HN 0.726 nan 8.310 nan 0.000 0.484 20 T N 5.469 119.862 114.554 -0.268 0.000 2.795 20 T HA 0.482 4.830 4.350 -0.002 0.000 0.282 20 T C -1.024 173.400 174.700 -0.459 0.000 0.980 20 T CA -0.446 61.521 62.100 -0.222 0.000 1.012 20 T CB 0.442 69.238 68.868 -0.120 0.000 0.936 20 T HN 0.601 nan 8.240 nan 0.000 0.457 21 H N 2.631 121.675 119.070 -0.043 0.000 2.658 21 H HA 0.272 4.826 4.556 -0.003 0.000 0.337 21 H C -0.185 175.097 175.328 -0.076 0.000 1.009 21 H CA -0.849 55.162 56.048 -0.061 0.000 1.231 21 H CB 1.657 31.372 29.762 -0.078 0.000 1.508 21 H HN 0.603 nan 8.280 nan 0.000 0.517 22 K N 3.956 124.364 120.400 0.012 0.000 2.285 22 K HA 0.372 4.691 4.320 -0.002 0.000 0.286 22 K C -0.500 176.069 176.600 -0.051 0.000 1.072 22 K CA -0.552 55.721 56.287 -0.024 0.000 0.913 22 K CB 0.995 33.480 32.500 -0.026 0.000 1.067 22 K HN 0.346 nan 8.250 nan 0.000 0.479 23 L N 3.868 125.029 121.223 -0.103 0.000 2.290 23 L HA 0.269 4.608 4.340 -0.002 0.000 0.284 23 L C -0.493 176.310 176.870 -0.113 0.000 1.078 23 L CA -1.004 53.740 54.840 -0.160 0.000 0.815 23 L CB 1.255 43.128 42.059 -0.310 0.000 1.162 23 L HN 0.473 nan 8.230 nan 0.000 0.435 24 V N 3.477 123.329 119.914 -0.102 0.000 2.448 24 V HA 0.218 4.336 4.120 -0.002 0.000 0.295 24 V C -0.002 176.041 176.094 -0.084 0.000 1.025 24 V CA -0.685 61.573 62.300 -0.070 0.000 0.859 24 V CB 1.870 33.661 31.823 -0.053 0.000 0.988 24 V HN 0.772 nan 8.190 nan 0.000 0.431 25 N N 3.401 122.070 118.700 -0.051 0.000 2.527 25 N HA 0.279 5.017 4.740 -0.002 0.000 0.236 25 N C 0.959 176.450 175.510 -0.032 0.000 0.999 25 N CA -0.070 52.952 53.050 -0.048 0.000 0.935 25 N CB 1.210 39.699 38.487 0.003 0.000 1.132 25 N HN 0.870 nan 8.380 nan 0.000 0.511 26 G N 2.168 110.940 108.800 -0.046 0.000 3.088 26 G HA2 0.111 4.070 3.960 -0.002 0.000 0.212 26 G HA3 0.111 4.070 3.960 -0.002 0.000 0.212 26 G C 0.677 175.567 174.900 -0.016 0.000 1.173 26 G CA -0.276 44.806 45.100 -0.029 0.000 0.779 26 G HN 0.565 nan 8.290 nan 0.000 0.540 27 G N -1.123 107.669 108.800 -0.012 0.000 2.588 27 G HA2 0.466 4.425 3.960 -0.002 0.000 0.281 27 G HA3 0.466 4.425 3.960 -0.002 0.000 0.281 27 G C 0.588 175.496 174.900 0.014 0.000 1.236 27 G CA 0.151 45.254 45.100 0.005 0.000 0.969 27 G HN 0.398 nan 8.290 nan 0.000 0.504 28 A N -0.960 121.872 122.820 0.020 0.000 2.545 28 A HA 0.513 4.832 4.320 -0.002 0.000 0.277 28 A C 0.431 178.030 177.584 0.025 0.000 1.301 28 A CA 0.040 52.088 52.037 0.019 0.000 0.935 28 A CB -0.217 18.792 19.000 0.015 0.000 1.093 28 A HN 0.603 nan 8.150 nan 0.000 0.519 29 E N 0.452 120.673 120.200 0.035 0.000 2.343 29 E HA 0.309 4.658 4.350 -0.002 0.000 0.278 29 E C -0.861 175.777 176.600 0.064 0.000 0.910 29 E CA -0.757 55.669 56.400 0.044 0.000 0.757 29 E CB 1.263 30.993 29.700 0.050 0.000 1.218 29 E HN 0.224 nan 8.360 nan 0.000 0.435 30 K N 4.690 125.128 120.400 0.063 0.000 2.436 30 K HA 0.196 4.515 4.320 -0.002 0.000 0.275 30 K C -0.039 176.657 176.600 0.159 0.000 0.999 30 K CA -0.087 56.258 56.287 0.097 0.000 0.980 30 K CB 0.314 32.845 32.500 0.051 0.000 0.919 30 K HN 0.505 nan 8.250 nan 0.000 0.484 31 I N 0.580 121.288 120.570 0.230 0.000 2.957 31 I HA 0.594 4.762 4.170 -0.002 0.000 0.310 31 I C -0.943 175.427 176.117 0.421 0.000 1.063 31 I CA -1.211 60.266 61.300 0.296 0.000 1.033 31 I CB 1.902 40.071 38.000 0.282 0.000 1.230 31 I HN 0.366 nan 8.210 nan 0.000 0.447 32 V N 3.870 124.038 119.914 0.423 0.000 2.960 32 V HA 0.785 4.903 4.120 -0.002 0.000 0.315 32 V C -1.299 175.136 176.094 0.569 0.000 1.087 32 V CA -0.519 62.003 62.300 0.369 0.000 0.982 32 V CB 2.062 34.045 31.823 0.266 0.000 1.039 32 V HN 0.845 nan 8.190 nan 0.000 0.437 33 F N 2.409 122.550 119.950 0.319 0.000 2.645 33 F HA 0.793 5.319 4.527 -0.001 0.000 0.310 33 F C -1.002 174.696 175.800 -0.170 0.000 1.102 33 F CA -1.079 57.047 58.000 0.210 0.000 0.952 33 F CB 1.801 40.885 39.000 0.141 0.000 1.326 33 F HN 0.572 nan 8.300 nan 0.000 0.456 34 K N 3.658 123.836 120.400 -0.370 0.000 2.541 34 K HA 0.634 4.953 4.320 -0.002 0.000 0.250 34 K C -1.959 174.458 176.600 -0.304 0.000 0.950 34 K CA -0.553 55.360 56.287 -0.624 0.000 0.805 34 K CB 1.734 33.590 32.500 -1.074 0.000 1.166 34 K HN 0.873 nan 8.250 nan 0.000 0.430 35 I N 3.912 124.267 120.570 -0.357 0.000 2.359 35 I HA 0.313 4.482 4.170 -0.002 0.000 0.294 35 I C -0.355 175.635 176.117 -0.212 0.000 0.987 35 I CA -0.803 60.379 61.300 -0.195 0.000 1.225 35 I CB 1.636 39.551 38.000 -0.141 0.000 1.366 35 I HN 0.442 nan 8.210 nan 0.000 0.466 36 K N 4.249 124.591 120.400 -0.097 0.000 2.413 36 K HA 0.409 4.727 4.320 -0.002 0.000 0.257 36 K C -0.806 175.749 176.600 -0.076 0.000 0.946 36 K CA -0.418 55.831 56.287 -0.063 0.000 0.823 36 K CB 2.218 34.740 32.500 0.036 0.000 1.109 36 K HN 0.557 nan 8.250 nan 0.000 0.427 37 S N 0.807 116.460 115.700 -0.078 0.000 2.565 37 S HA 0.146 4.614 4.470 -0.002 0.000 0.290 37 S C 0.933 175.502 174.600 -0.052 0.000 1.150 37 S CA -0.653 57.492 58.200 -0.093 0.000 1.058 37 S CB 1.085 64.223 63.200 -0.104 0.000 1.032 37 S HN 0.631 nan 8.310 nan 0.000 0.510 38 S N 2.954 118.619 115.700 -0.059 0.000 2.603 38 S HA 0.158 4.626 4.470 -0.002 0.000 0.220 38 S C 0.335 174.945 174.600 0.017 0.000 0.967 38 S CA -0.197 57.991 58.200 -0.020 0.000 0.920 38 S CB -0.481 62.704 63.200 -0.025 0.000 0.773 38 S HN 0.666 nan 8.310 nan 0.000 0.529 39 N N 0.933 119.654 118.700 0.036 0.000 2.599 39 N HA 0.246 4.984 4.740 -0.002 0.000 0.283 39 N C -1.357 174.247 175.510 0.157 0.000 1.160 39 N CA -0.263 52.862 53.050 0.126 0.000 0.869 39 N CB 1.085 39.728 38.487 0.260 0.000 1.448 39 N HN 0.027 nan 8.380 nan 0.000 0.535 40 N N 2.145 120.904 118.700 0.099 0.000 2.203 40 N HA 0.028 4.767 4.740 -0.002 0.000 0.207 40 N C 0.635 176.192 175.510 0.077 0.000 1.130 40 N CA 0.026 53.129 53.050 0.088 0.000 0.861 40 N CB 0.510 39.026 38.487 0.048 0.000 1.005 40 N HN 0.597 nan 8.380 nan 0.000 0.507 41 N N 1.321 120.064 118.700 0.072 0.000 2.414 41 N HA -0.006 4.732 4.740 -0.002 0.000 0.189 41 N C 0.955 176.463 175.510 -0.002 0.000 1.039 41 N CA 0.940 54.009 53.050 0.031 0.000 0.889 41 N CB 0.266 38.763 38.487 0.017 0.000 1.085 41 N HN -0.088 nan 8.380 nan 0.000 0.442 42 E N -1.297 118.878 120.200 -0.042 0.000 2.502 42 E HA 0.110 4.459 4.350 -0.002 0.000 0.194 42 E C -0.791 175.594 176.600 -0.358 0.000 1.062 42 E CA 0.311 56.585 56.400 -0.209 0.000 0.867 42 E CB 0.151 29.661 29.700 -0.317 0.000 0.888 42 E HN 0.413 nan 8.360 nan 0.000 0.510 43 Y N -0.488 119.812 120.300 0.001 0.000 2.499 43 Y HA 0.538 5.086 4.550 -0.003 0.000 0.347 43 Y C 0.112 176.013 175.900 0.002 0.000 0.987 43 Y CA -1.202 56.899 58.100 0.001 0.000 1.044 43 Y CB 1.451 39.909 38.460 -0.003 0.000 1.245 43 Y HN -0.324 nan 8.280 nan 0.000 0.461 44 R N 3.486 124.103 120.500 0.194 0.000 2.513 44 R HA 0.586 4.925 4.340 -0.002 0.000 0.301 44 R C -1.295 175.068 176.300 0.104 0.000 0.968 44 R CA -0.718 55.448 56.100 0.110 0.000 0.872 44 R CB 1.869 32.212 30.300 0.073 0.000 1.177 44 R HN 0.880 nan 8.270 nan 0.000 0.444 45 I N -1.056 119.552 120.570 0.064 0.000 2.509 45 I HA 0.904 5.073 4.170 -0.002 0.000 0.293 45 I C -0.740 175.399 176.117 0.037 0.000 1.020 45 I CA -0.970 60.353 61.300 0.038 0.000 1.088 45 I CB 2.487 40.481 38.000 -0.010 0.000 1.267 45 I HN 0.541 nan 8.210 nan 0.000 0.430 46 A N 5.673 128.522 122.820 0.048 0.000 2.465 46 A HA 0.850 5.169 4.320 -0.002 0.000 0.292 46 A C -3.069 174.562 177.584 0.078 0.000 1.041 46 A CA -1.271 50.803 52.037 0.063 0.000 0.718 46 A CB 1.532 20.569 19.000 0.061 0.000 1.266 46 A HN 0.571 nan 8.150 nan 0.000 0.403 47 P HA 0.425 nan 4.420 nan 0.000 0.276 47 P C 0.596 177.961 177.300 0.108 0.000 1.252 47 P CA -0.361 62.819 63.100 0.133 0.000 0.802 47 P CB 1.084 32.897 31.700 0.189 0.000 1.035 48 V N -0.970 118.961 119.914 0.027 0.000 3.471 48 V HA 0.193 4.312 4.120 -0.002 0.000 0.258 48 V C 0.085 175.785 176.094 -0.657 0.000 1.192 48 V CA 1.103 63.243 62.300 -0.267 0.000 1.116 48 V CB -0.806 30.817 31.823 -0.334 0.000 0.792 48 V HN 0.401 nan 8.190 nan 0.000 0.459 49 F N -1.033 118.812 119.950 -0.175 0.000 2.664 49 F HA 0.855 5.381 4.527 -0.002 0.000 0.317 49 F C 0.459 175.711 175.800 -0.914 0.000 1.108 49 F CA -0.294 57.358 58.000 -0.581 0.000 0.957 49 F CB 1.694 40.442 39.000 -0.420 0.000 1.365 49 F HN 0.016 nan 8.300 nan 0.000 0.475 50 G N -0.176 107.884 108.800 -1.233 0.000 2.341 50 G HA2 0.421 4.380 3.960 -0.002 0.000 0.293 50 G HA3 0.421 4.380 3.960 -0.002 0.000 0.293 50 G C -2.374 172.005 174.900 -0.869 0.000 1.298 50 G CA -1.026 43.510 45.100 -0.940 0.000 0.868 50 G HN 0.342 nan 8.290 nan 0.000 0.540 51 F N -0.875 119.098 119.950 0.037 0.000 2.556 51 F HA 0.783 5.308 4.527 -0.003 0.000 0.327 51 F C 0.306 176.297 175.800 0.318 0.000 1.059 51 F CA -0.957 57.151 58.000 0.179 0.000 0.953 51 F CB 2.635 41.699 39.000 0.107 0.000 1.227 51 F HN 0.293 nan 8.300 nan 0.000 0.478 52 V N 1.689 121.890 119.914 0.478 0.000 2.532 52 V HA 0.245 4.364 4.120 -0.002 0.000 0.294 52 V C -0.888 175.327 176.094 0.201 0.000 1.036 52 V CA -1.042 61.435 62.300 0.295 0.000 0.876 52 V CB 1.289 33.243 31.823 0.219 0.000 1.012 52 V HN 0.594 nan 8.190 nan 0.000 0.432 53 D N 5.105 125.590 120.400 0.142 0.000 2.368 53 D HA 0.233 4.872 4.640 -0.002 0.000 0.240 53 D C -2.413 173.923 176.300 0.060 0.000 1.169 53 D CA -1.179 52.871 54.000 0.084 0.000 0.906 53 D CB 1.006 41.839 40.800 0.054 0.000 1.187 53 D HN 0.261 nan 8.370 nan 0.000 0.435 54 P HA -0.050 nan 4.420 nan 0.000 0.261 54 P C 0.434 177.746 177.300 0.021 0.000 1.183 54 P CA 0.632 63.750 63.100 0.030 0.000 0.761 54 P CB 0.587 32.301 31.700 0.023 0.000 0.785 55 S N 1.179 116.886 115.700 0.013 0.000 3.127 55 S HA -0.157 4.312 4.470 -0.002 0.000 0.281 55 S C 0.792 175.398 174.600 0.010 0.000 1.293 55 S CA 1.176 59.380 58.200 0.006 0.000 1.156 55 S CB -1.824 61.380 63.200 0.006 0.000 1.389 55 S HN 0.767 nan 8.310 nan 0.000 0.672 56 G N 0.208 109.020 108.800 0.020 0.000 2.557 56 G HA2 0.711 4.669 3.960 -0.002 0.000 0.302 56 G HA3 0.711 4.669 3.960 -0.002 0.000 0.302 56 G C -0.353 174.560 174.900 0.022 0.000 1.311 56 G CA 0.201 45.318 45.100 0.028 0.000 1.030 56 G HN 1.504 nan 8.290 nan 0.000 0.509 57 S N -1.398 114.319 115.700 0.028 0.000 2.588 57 S HA 0.767 5.235 4.470 -0.002 0.000 0.275 57 S C -1.125 173.495 174.600 0.035 0.000 1.130 57 S CA -0.964 57.244 58.200 0.013 0.000 0.855 57 S CB 2.536 65.735 63.200 -0.002 0.000 1.116 57 S HN 0.695 nan 8.310 nan 0.000 0.472 58 K N 0.658 121.064 120.400 0.010 0.000 2.513 58 K HA 0.524 4.842 4.320 -0.002 0.000 0.251 58 K C -2.098 174.496 176.600 -0.010 0.000 0.939 58 K CA -0.248 56.062 56.287 0.038 0.000 0.793 58 K CB 1.574 34.129 32.500 0.092 0.000 1.241 58 K HN 0.672 nan 8.250 nan 0.000 0.431 59 D N 2.098 122.511 120.400 0.022 0.000 2.210 59 D HA 0.239 4.878 4.640 -0.002 0.000 0.249 59 D C -0.997 175.316 176.300 0.022 0.000 1.078 59 D CA -0.232 53.773 54.000 0.008 0.000 0.875 59 D CB 1.938 42.745 40.800 0.012 0.000 1.175 59 D HN 0.232 nan 8.370 nan 0.000 0.440 60 V N 2.932 122.853 119.914 0.011 0.000 2.444 60 V HA 0.335 4.454 4.120 -0.002 0.000 0.294 60 V C -0.885 175.241 176.094 0.053 0.000 1.022 60 V CA -0.511 61.806 62.300 0.029 0.000 0.850 60 V CB 1.678 33.488 31.823 -0.021 0.000 0.992 60 V HN 0.247 nan 8.190 nan 0.000 0.426 61 V N 8.339 128.285 119.914 0.053 0.000 2.394 61 V HA 0.500 4.618 4.120 -0.002 0.000 0.282 61 V C -0.207 175.930 176.094 0.073 0.000 1.031 61 V CA -0.432 61.900 62.300 0.053 0.000 0.881 61 V CB 1.450 33.297 31.823 0.038 0.000 0.982 61 V HN 0.744 nan 8.190 nan 0.000 0.451 62 I N 4.290 124.920 120.570 0.100 0.000 2.321 62 I HA 0.399 4.567 4.170 -0.002 0.000 0.291 62 I C 0.505 176.706 176.117 0.140 0.000 0.998 62 I CA 0.407 61.781 61.300 0.124 0.000 1.227 62 I CB 1.733 39.818 38.000 0.142 0.000 1.368 62 I HN 0.554 nan 8.210 nan 0.000 0.466 63 T N 6.010 120.653 114.554 0.148 0.000 2.771 63 T HA 0.575 4.923 4.350 -0.002 0.000 0.281 63 T C -0.195 174.585 174.700 0.133 0.000 0.982 63 T CA -0.689 61.478 62.100 0.112 0.000 0.978 63 T CB 1.082 69.990 68.868 0.067 0.000 0.930 63 T HN 0.408 nan 8.240 nan 0.000 0.447 64 R N 2.286 122.821 120.500 0.058 0.000 2.445 64 R HA 0.616 4.955 4.340 -0.002 0.000 0.308 64 R C -0.008 176.218 176.300 -0.123 0.000 0.961 64 R CA -0.463 55.571 56.100 -0.110 0.000 0.862 64 R CB 0.736 30.972 30.300 -0.107 0.000 1.144 64 R HN 0.759 nan 8.270 nan 0.000 0.447 65 T N 1.063 115.508 114.554 -0.182 0.000 2.952 65 T HA 0.717 5.065 4.350 -0.002 0.000 0.286 65 T C 0.212 174.829 174.700 -0.137 0.000 1.024 65 T CA -0.618 61.411 62.100 -0.118 0.000 1.029 65 T CB 1.407 70.221 68.868 -0.089 0.000 1.094 65 T HN 0.735 nan 8.240 nan 0.000 0.515 66 A N 0.358 123.125 122.820 -0.088 0.000 2.565 66 A HA 0.572 4.890 4.320 -0.002 0.000 0.237 66 A C 0.865 178.396 177.584 -0.087 0.000 1.053 66 A CA 0.388 52.379 52.037 -0.077 0.000 0.755 66 A CB -1.016 17.955 19.000 -0.049 0.000 0.980 66 A HN 1.660 nan 8.150 nan 0.000 0.506 67 G N -0.519 108.231 108.800 -0.083 0.000 2.506 67 G HA2 0.693 4.652 3.960 -0.002 0.000 0.292 67 G HA3 0.693 4.652 3.960 -0.002 0.000 0.292 67 G C -0.498 174.371 174.900 -0.053 0.000 1.425 67 G CA -0.089 44.967 45.100 -0.074 0.000 0.788 67 G HN 1.705 nan 8.290 nan 0.000 0.490 68 A N 0.900 123.698 122.820 -0.036 0.000 2.425 68 A HA 0.713 5.032 4.320 -0.002 0.000 0.249 68 A C -1.786 175.789 177.584 -0.015 0.000 1.084 68 A CA -0.903 51.122 52.037 -0.020 0.000 0.781 68 A CB -0.253 18.741 19.000 -0.011 0.000 1.019 68 A HN 0.484 nan 8.150 nan 0.000 0.490 69 P HA 0.196 nan 4.420 nan 0.000 0.265 69 P C -0.583 176.727 177.300 0.016 0.000 1.193 69 P CA 0.313 63.416 63.100 0.005 0.000 0.765 69 P CB 0.515 32.219 31.700 0.006 0.000 0.823 70 K N 1.294 121.715 120.400 0.035 0.000 2.597 70 K HA 0.255 4.573 4.320 -0.002 0.000 0.282 70 K C -1.249 175.389 176.600 0.063 0.000 0.975 70 K CA -0.638 55.676 56.287 0.045 0.000 0.867 70 K CB 1.666 34.197 32.500 0.051 0.000 1.465 70 K HN 0.199 nan 8.250 nan 0.000 0.417 71 E N 2.110 122.337 120.200 0.046 0.000 2.134 71 E HA 0.322 4.671 4.350 -0.002 0.000 0.278 71 E C -1.050 175.569 176.600 0.031 0.000 0.959 71 E CA -0.304 56.117 56.400 0.035 0.000 0.783 71 E CB 1.547 31.256 29.700 0.016 0.000 1.095 71 E HN 0.482 nan 8.360 nan 0.000 0.399 72 D N 1.307 121.719 120.400 0.020 0.000 2.714 72 D HA 0.456 5.094 4.640 -0.002 0.000 0.278 72 D C -0.244 176.005 176.300 -0.085 0.000 1.102 72 D CA -0.483 53.506 54.000 -0.018 0.000 1.108 72 D CB 1.957 42.759 40.800 0.003 0.000 1.444 72 D HN 0.324 nan 8.370 nan 0.000 0.568 73 K N -0.428 119.900 120.400 -0.120 0.000 2.551 73 K HA 0.602 4.921 4.320 -0.002 0.000 0.269 73 K C -1.823 174.670 176.600 -0.177 0.000 0.949 73 K CA -0.859 55.342 56.287 -0.144 0.000 0.849 73 K CB 1.636 34.076 32.500 -0.100 0.000 1.411 73 K HN 0.163 nan 8.250 nan 0.000 0.432 74 L N 2.144 123.248 121.223 -0.198 0.000 2.298 74 L HA 0.375 4.714 4.340 -0.002 0.000 0.284 74 L C -1.299 175.467 176.870 -0.174 0.000 1.013 74 L CA -0.588 54.133 54.840 -0.198 0.000 0.824 74 L CB 1.902 43.818 42.059 -0.239 0.000 1.221 74 L HN 0.572 nan 8.230 nan 0.000 0.418 75 V N 5.731 125.549 119.914 -0.160 0.000 2.370 75 V HA 0.405 4.524 4.120 -0.002 0.000 0.279 75 V C -0.245 175.696 176.094 -0.256 0.000 1.029 75 V CA -0.695 61.477 62.300 -0.214 0.000 0.870 75 V CB 1.617 33.311 31.823 -0.215 0.000 0.984 75 V HN 0.415 nan 8.190 nan 0.000 0.451 76 V N 5.593 125.365 119.914 -0.237 0.000 2.311 76 V HA 0.355 4.474 4.120 -0.002 0.000 0.275 76 V C 0.010 176.061 176.094 -0.071 0.000 1.022 76 V CA -0.666 61.559 62.300 -0.123 0.000 0.830 76 V CB 0.482 32.265 31.823 -0.067 0.000 1.012 76 V HN 0.790 nan 8.190 nan 0.000 0.452 77 H N 5.695 124.795 119.070 0.051 0.000 2.548 77 H HA 0.500 5.055 4.556 -0.002 0.000 0.331 77 H C -0.451 175.095 175.328 0.363 0.000 1.093 77 H CA 0.063 56.167 56.048 0.094 0.000 1.367 77 H CB 1.375 31.133 29.762 -0.006 0.000 1.455 77 H HN 0.645 nan 8.280 nan 0.000 0.519 78 F N 0.052 120.304 119.950 0.504 0.000 2.613 78 F HA 0.809 5.335 4.527 -0.001 0.000 0.314 78 F C -1.070 174.924 175.800 0.324 0.000 1.075 78 F CA -1.120 57.181 58.000 0.503 0.000 0.945 78 F CB 1.402 40.571 39.000 0.282 0.000 1.310 78 F HN 0.627 nan 8.300 nan 0.000 0.467 79 A N 0.508 123.552 122.820 0.374 0.000 2.586 79 A HA 0.707 5.026 4.320 -0.002 0.000 0.290 79 A C -1.253 176.427 177.584 0.159 0.000 1.086 79 A CA -0.939 51.155 52.037 0.095 0.000 0.665 79 A CB 0.775 19.617 19.000 -0.264 0.000 1.279 79 A HN 0.910 nan 8.150 nan 0.000 0.423 80 S N 0.779 116.534 115.700 0.091 0.000 2.533 80 S HA 0.472 4.940 4.470 -0.002 0.000 0.282 80 S C 0.566 175.221 174.600 0.091 0.000 1.304 80 S CA 0.169 58.430 58.200 0.101 0.000 1.063 80 S CB 0.845 64.081 63.200 0.061 0.000 0.881 80 S HN 1.633 nan 8.310 nan 0.000 0.493 81 A N 4.725 127.632 122.820 0.144 0.000 2.450 81 A HA 0.476 4.795 4.320 -0.002 0.000 0.255 81 A C -2.100 175.542 177.584 0.097 0.000 1.096 81 A CA -1.256 50.889 52.037 0.180 0.000 0.778 81 A CB -0.590 18.553 19.000 0.239 0.000 1.031 81 A HN 0.532 nan 8.150 nan 0.000 0.494 82 P HA 0.271 nan 4.420 nan 0.000 0.269 82 P C -0.072 177.244 177.300 0.028 0.000 1.215 82 P CA 0.122 63.248 63.100 0.043 0.000 0.780 82 P CB 0.533 32.259 31.700 0.043 0.000 0.898 83 A N 2.382 125.208 122.820 0.010 0.000 2.524 83 A HA 0.125 4.444 4.320 -0.002 0.000 0.250 83 A C 0.729 178.306 177.584 -0.012 0.000 1.078 83 A CA 0.368 52.402 52.037 -0.005 0.000 0.761 83 A CB -0.780 18.217 19.000 -0.005 0.000 1.012 83 A HN 0.739 nan 8.150 nan 0.000 0.500 84 D N -0.809 119.570 120.400 -0.035 0.000 2.946 84 D HA -0.195 4.444 4.640 -0.002 0.000 0.202 84 D C 0.566 176.838 176.300 -0.046 0.000 1.068 84 D CA 1.634 55.608 54.000 -0.044 0.000 1.011 84 D CB -2.019 38.767 40.800 -0.024 0.000 1.105 84 D HN 1.265 nan 8.370 nan 0.000 0.425 85 A N 0.390 123.195 122.820 -0.026 0.000 2.555 85 A HA 0.373 4.692 4.320 -0.002 0.000 0.233 85 A C 1.531 179.105 177.584 -0.017 0.000 1.060 85 A CA 1.515 53.581 52.037 0.048 0.000 0.759 85 A CB 0.310 19.424 19.000 0.191 0.000 0.995 85 A HN 0.429 nan 8.150 nan 0.000 0.506 86 T N -2.157 112.486 114.554 0.148 0.000 2.993 86 T HA 0.197 4.545 4.350 -0.002 0.000 0.260 86 T C -0.126 174.804 174.700 0.383 0.000 0.939 86 T CA 0.593 62.792 62.100 0.165 0.000 0.886 86 T CB 0.024 68.930 68.868 0.062 0.000 1.209 86 T HN 0.577 nan 8.240 nan 0.000 0.518 87 D N 1.379 121.956 120.400 0.294 0.000 2.472 87 D HA 0.692 5.331 4.640 -0.002 0.000 0.234 87 D C 1.245 177.542 176.300 -0.006 0.000 1.088 87 D CA -0.287 53.780 54.000 0.111 0.000 0.882 87 D CB 1.221 42.034 40.800 0.020 0.000 1.037 87 D HN 0.191 nan 8.370 nan 0.000 0.520 88 A N 3.575 126.194 122.820 -0.335 0.000 1.978 88 A HA -0.217 4.101 4.320 -0.002 0.000 0.220 88 A C 1.907 179.318 177.584 -0.289 0.000 1.170 88 A CA 1.422 53.084 52.037 -0.624 0.000 0.636 88 A CB -0.400 17.875 19.000 -1.208 0.000 0.810 88 A HN 0.667 nan 8.150 nan 0.000 0.448 89 Q N -0.669 118.905 119.800 -0.377 0.000 2.016 89 Q HA -0.112 4.227 4.340 -0.002 0.000 0.200 89 Q C 2.323 178.154 176.000 -0.281 0.000 0.978 89 Q CA 1.496 56.935 55.803 -0.607 0.000 0.833 89 Q CB -0.317 27.892 28.738 -0.881 0.000 0.895 89 Q HN 0.621 nan 8.270 nan 0.000 0.427 90 A N 0.867 123.575 122.820 -0.185 0.000 1.858 90 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 90 A C 2.312 179.886 177.584 -0.017 0.000 1.190 90 A CA 1.843 53.829 52.037 -0.085 0.000 0.617 90 A CB -1.211 17.754 19.000 -0.058 0.000 0.827 90 A HN 0.551 nan 8.150 nan 0.000 0.443 91 A N -1.237 121.589 122.820 0.010 0.000 1.884 91 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 91 A C 2.064 179.671 177.584 0.038 0.000 1.197 91 A CA 1.914 53.976 52.037 0.043 0.000 0.637 91 A CB -0.923 18.140 19.000 0.105 0.000 0.827 91 A HN 0.621 nan 8.150 nan 0.000 0.450 92 F N 0.130 120.060 119.950 -0.033 0.000 2.202 92 F HA -0.144 4.381 4.527 -0.003 0.000 0.301 92 F C 2.252 178.046 175.800 -0.009 0.000 1.082 92 F CA 1.673 59.671 58.000 -0.003 0.000 1.313 92 F CB -0.088 38.929 39.000 0.029 0.000 1.024 92 F HN 0.039 nan 8.300 nan 0.000 0.495 93 V N -0.598 119.422 119.914 0.177 0.000 2.970 93 V HA -0.134 3.985 4.120 -0.002 0.000 0.260 93 V C 1.992 178.098 176.094 0.019 0.000 1.100 93 V CA 1.413 63.775 62.300 0.103 0.000 1.122 93 V CB -0.778 31.078 31.823 0.056 0.000 0.721 93 V HN 0.385 nan 8.190 nan 0.000 0.483 94 A N -0.919 121.892 122.820 -0.016 0.000 2.423 94 A HA 0.476 4.794 4.320 -0.002 0.000 0.246 94 A C 0.455 177.992 177.584 -0.079 0.000 1.278 94 A CA 0.070 52.085 52.037 -0.037 0.000 0.903 94 A CB 0.183 19.169 19.000 -0.024 0.000 0.997 94 A HN 0.265 nan 8.150 nan 0.000 0.510 95 V N -0.587 119.236 119.914 -0.152 0.000 2.960 95 V HA 0.719 4.837 4.120 -0.002 0.000 0.315 95 V C 0.163 176.115 176.094 -0.235 0.000 1.087 95 V CA -0.674 61.492 62.300 -0.223 0.000 0.982 95 V CB 1.726 33.330 31.823 -0.365 0.000 1.039 95 V HN 0.343 nan 8.190 nan 0.000 0.437 96 A N 3.944 126.653 122.820 -0.184 0.000 2.252 96 A HA 0.766 5.084 4.320 -0.002 0.000 0.309 96 A C -2.170 175.306 177.584 -0.180 0.000 1.285 96 A CA -1.487 50.467 52.037 -0.138 0.000 0.900 96 A CB 0.047 18.997 19.000 -0.083 0.000 1.157 96 A HN 0.661 nan 8.150 nan 0.000 0.536 97 P HA 0.085 nan 4.420 nan 0.000 0.265 97 P C 0.610 177.809 177.300 -0.167 0.000 1.187 97 P CA 0.407 63.417 63.100 -0.149 0.000 0.766 97 P CB 1.026 32.755 31.700 0.049 0.000 0.820 98 A N 2.133 124.800 122.820 -0.254 0.000 2.132 98 A HA 0.463 4.782 4.320 -0.002 0.000 0.213 98 A C 1.044 178.436 177.584 -0.320 0.000 1.154 98 A CA 1.273 53.192 52.037 -0.196 0.000 0.753 98 A CB -0.511 18.472 19.000 -0.029 0.000 0.826 98 A HN 0.831 nan 8.150 nan 0.000 0.469 99 G N -2.877 105.520 108.800 -0.673 0.000 2.343 99 G HA2 0.440 4.399 3.960 -0.002 0.000 0.289 99 G HA3 0.440 4.399 3.960 -0.002 0.000 0.289 99 G C -0.898 173.540 174.900 -0.770 0.000 1.295 99 G CA 0.229 45.005 45.100 -0.540 0.000 0.869 99 G HN 0.618 nan 8.290 nan 0.000 0.522 100 T N -1.315 113.122 114.554 -0.194 0.000 2.889 100 T HA 0.694 5.043 4.350 -0.002 0.000 0.315 100 T C -1.230 173.590 174.700 0.199 0.000 1.291 100 T CA 0.280 62.376 62.100 -0.007 0.000 1.028 100 T CB 1.446 70.185 68.868 -0.215 0.000 1.235 100 T HN 1.932 nan 8.240 nan 0.000 0.491 101 V N 1.222 121.233 119.914 0.162 0.000 2.656 101 V HA 0.875 4.994 4.120 -0.002 0.000 0.307 101 V C -0.346 175.716 176.094 -0.054 0.000 1.051 101 V CA -0.620 61.712 62.300 0.053 0.000 0.893 101 V CB 1.603 33.436 31.823 0.017 0.000 0.999 101 V HN 0.880 nan 8.190 nan 0.000 0.426 102 T N 6.249 120.759 114.554 -0.073 0.000 2.797 102 T HA 0.599 4.948 4.350 -0.002 0.000 0.279 102 T C -0.343 174.284 174.700 -0.121 0.000 0.991 102 T CA -0.136 61.898 62.100 -0.109 0.000 0.979 102 T CB 1.432 70.243 68.868 -0.096 0.000 0.943 102 T HN 0.914 nan 8.240 nan 0.000 0.444 103 I N 5.980 126.451 120.570 -0.165 0.000 2.328 103 I HA 0.422 4.591 4.170 -0.002 0.000 0.287 103 I C -2.369 173.633 176.117 -0.192 0.000 1.012 103 I CA -2.982 58.196 61.300 -0.203 0.000 1.195 103 I CB 1.754 39.561 38.000 -0.321 0.000 1.350 103 I HN 0.328 nan 8.210 nan 0.000 0.464 104 P HA 0.154 nan 4.420 nan 0.000 0.271 104 P C -1.245 175.979 177.300 -0.127 0.000 1.218 104 P CA -0.178 62.853 63.100 -0.114 0.000 0.780 104 P CB 0.961 32.619 31.700 -0.070 0.000 0.901 105 M N 1.725 121.252 119.600 -0.121 0.000 2.043 105 M HA 0.237 4.715 4.480 -0.002 0.000 0.322 105 M C -0.349 175.956 176.300 0.008 0.000 0.962 105 M CA -0.147 55.090 55.300 -0.106 0.000 0.927 105 M CB 1.448 33.863 32.600 -0.308 0.000 1.466 105 M HN 0.172 nan 8.290 nan 0.000 0.412 106 S N 2.490 118.217 115.700 0.045 0.000 2.429 106 S HA 0.683 5.152 4.470 -0.002 0.000 0.302 106 S C -0.153 174.507 174.600 0.099 0.000 1.115 106 S CA -0.735 57.502 58.200 0.063 0.000 1.095 106 S CB 1.370 64.591 63.200 0.035 0.000 0.987 106 S HN 0.706 nan 8.310 nan 0.000 0.474 107 A N 3.426 126.308 122.820 0.104 0.000 2.277 107 A HA 0.636 4.954 4.320 -0.002 0.000 0.318 107 A C 0.362 177.971 177.584 0.041 0.000 1.339 107 A CA -0.747 51.339 52.037 0.081 0.000 0.875 107 A CB 0.011 19.054 19.000 0.072 0.000 1.158 107 A HN 0.703 nan 8.150 nan 0.000 0.514 108 T N 0.210 114.782 114.554 0.031 0.000 2.895 108 T HA 0.749 5.097 4.350 -0.002 0.000 0.283 108 T C 0.567 175.273 174.700 0.010 0.000 1.014 108 T CA -0.047 62.065 62.100 0.019 0.000 1.037 108 T CB 1.553 70.432 68.868 0.019 0.000 1.006 108 T HN 1.371 nan 8.240 nan 0.000 0.468 109 A N 0.000 122.823 122.820 0.006 0.000 2.254 109 A HA 0.000 4.319 4.320 -0.002 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 0.000 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486