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 2x9s_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 2.151 122.274 120.200 -0.129 0.000 2.412 2 E HA 0.904 5.254 4.350 0.000 0.000 0.279 2 E C -1.810 174.600 176.600 -0.317 0.000 0.984 2 E CA -1.314 54.978 56.400 -0.179 0.000 0.788 2 E CB 1.983 31.597 29.700 -0.144 0.000 1.277 2 E HN 0.896 nan 8.360 nan 0.000 0.455 3 A N 1.751 124.403 122.820 -0.281 0.000 2.356 3 A HA 0.591 4.911 4.320 0.000 0.000 0.310 3 A C -0.662 176.805 177.584 -0.195 0.000 1.075 3 A CA -0.794 51.054 52.037 -0.315 0.000 0.746 3 A CB 1.333 20.208 19.000 -0.209 0.000 1.221 3 A HN 0.685 nan 8.150 nan 0.000 0.443 4 K N 1.103 121.407 120.400 -0.159 0.000 2.354 4 K HA 0.912 5.232 4.320 0.000 0.000 0.238 4 K C 0.091 176.638 176.600 -0.088 0.000 1.068 4 K CA -0.068 56.144 56.287 -0.126 0.000 0.925 4 K CB 1.956 34.390 32.500 -0.110 0.000 1.286 4 K HN 0.787 nan 8.250 nan 0.000 0.500 5 A N 0.318 123.082 122.820 -0.093 0.000 1.714 5 A HA 0.447 4.767 4.320 0.000 0.000 0.158 5 A C -0.539 177.007 177.584 -0.063 0.000 1.763 5 A CA -0.005 51.992 52.037 -0.066 0.000 1.419 5 A CB 0.072 19.032 19.000 -0.067 0.000 1.113 5 A HN 0.794 nan 8.150 nan 0.000 0.895 6 I N -0.898 119.625 120.570 -0.078 0.000 7.439 6 I HA -0.067 4.103 4.170 0.000 0.000 0.126 6 I C -0.213 175.875 176.117 -0.049 0.000 1.840 6 I CA 0.228 61.486 61.300 -0.070 0.000 2.037 6 I CB -1.201 36.754 38.000 -0.076 0.000 3.653 6 I HN 0.820 nan 8.210 nan 0.000 0.169 7 A N 7.633 130.434 122.820 -0.032 0.000 2.294 7 A HA 0.682 5.002 4.320 0.000 0.000 0.316 7 A C 0.284 177.864 177.584 -0.007 0.000 1.359 7 A CA -0.541 51.492 52.037 -0.006 0.000 0.956 7 A CB 0.445 19.450 19.000 0.009 0.000 1.155 7 A HN 0.477 nan 8.150 nan 0.000 0.544 8 R N 1.891 122.380 120.500 -0.018 0.000 2.340 8 R HA 0.291 4.631 4.340 0.000 0.000 0.300 8 R C -0.699 175.690 176.300 0.148 0.000 1.069 8 R CA -0.071 55.977 56.100 -0.088 0.000 0.984 8 R CB -0.123 30.090 30.300 -0.145 0.000 1.003 8 R HN 0.794 nan 8.270 nan 0.000 0.459 9 Y N -0.477 120.039 120.300 0.360 0.000 4.272 9 Y HA -0.325 4.225 4.550 0.000 0.000 0.232 9 Y C 1.599 177.484 175.900 -0.024 0.000 1.149 9 Y CA 0.373 58.547 58.100 0.122 0.000 1.961 9 Y CB -2.417 36.097 38.460 0.091 0.000 1.611 9 Y HN 0.400 nan 8.280 nan 0.000 0.682 10 V N -0.346 119.553 119.914 -0.025 0.000 2.236 10 V HA -0.382 3.738 4.120 0.000 0.000 0.255 10 V C 1.973 177.908 176.094 -0.265 0.000 1.068 10 V CA 2.574 64.738 62.300 -0.227 0.000 1.044 10 V CB -0.338 31.249 31.823 -0.393 0.000 0.653 10 V HN 0.653 nan 8.190 nan 0.000 0.448 11 R N -0.649 119.738 120.500 -0.189 0.000 2.887 11 R HA -0.038 4.302 4.340 0.000 0.000 0.270 11 R C -0.964 175.265 176.300 -0.118 0.000 1.066 11 R CA 0.661 56.690 56.100 -0.118 0.000 0.682 11 R CB -1.393 28.868 30.300 -0.065 0.000 1.409 11 R HN 0.619 nan 8.270 nan 0.000 0.370 12 I N -0.526 119.980 120.570 -0.108 0.000 2.787 12 I HA 0.266 4.436 4.170 0.000 0.000 0.294 12 I C -0.416 175.681 176.117 -0.033 0.000 1.365 12 I CA -0.438 60.843 61.300 -0.031 0.000 1.029 12 I CB 2.170 40.175 38.000 0.008 0.000 1.313 12 I HN 0.184 nan 8.210 nan 0.000 0.431 13 S N 7.408 123.105 115.700 -0.006 0.000 2.498 13 S HA 0.265 4.735 4.470 0.000 0.000 0.281 13 S C -1.689 172.904 174.600 -0.012 0.000 1.265 13 S CA -0.731 57.461 58.200 -0.014 0.000 1.071 13 S CB 0.869 64.068 63.200 -0.002 0.000 0.894 13 S HN 0.537 nan 8.310 nan 0.000 0.491 14 P HA -0.232 nan 4.420 nan 0.000 0.216 14 P C 1.565 178.866 177.300 0.002 0.000 1.167 14 P CA 1.460 64.546 63.100 -0.022 0.000 0.933 14 P CB -0.027 31.649 31.700 -0.039 0.000 0.793 15 R N 0.192 120.692 120.500 0.000 0.000 2.165 15 R HA -0.249 4.091 4.340 0.000 0.000 0.254 15 R C 2.014 178.326 176.300 0.019 0.000 1.153 15 R CA 2.231 58.336 56.100 0.009 0.000 0.971 15 R CB -0.463 29.840 30.300 0.005 0.000 0.878 15 R HN 0.163 nan 8.270 nan 0.000 0.449 16 K N -0.776 119.638 120.400 0.023 0.000 2.007 16 K HA -0.061 4.259 4.320 0.000 0.000 0.206 16 K C 2.049 178.678 176.600 0.049 0.000 1.047 16 K CA 1.590 57.899 56.287 0.036 0.000 0.937 16 K CB -0.092 32.433 32.500 0.042 0.000 0.718 16 K HN 0.020 nan 8.250 nan 0.000 0.438 17 V N 1.859 121.806 119.914 0.055 0.000 2.332 17 V HA -0.272 3.848 4.120 0.000 0.000 0.248 17 V C 2.203 178.332 176.094 0.058 0.000 1.055 17 V CA 1.682 64.025 62.300 0.071 0.000 1.038 17 V CB -0.639 31.227 31.823 0.071 0.000 0.651 17 V HN 0.294 nan 8.190 nan 0.000 0.450 18 R N -0.423 120.104 120.500 0.045 0.000 2.134 18 R HA -0.258 4.082 4.340 0.000 0.000 0.248 18 R C 2.200 178.526 176.300 0.043 0.000 1.143 18 R CA 1.834 57.961 56.100 0.045 0.000 0.957 18 R CB -0.833 29.489 30.300 0.038 0.000 0.867 18 R HN 0.314 nan 8.270 nan 0.000 0.441 19 L N 0.337 121.584 121.223 0.040 0.000 1.997 19 L HA -0.237 4.103 4.340 0.000 0.000 0.216 19 L C 2.582 179.476 176.870 0.040 0.000 1.074 19 L CA 1.901 56.763 54.840 0.037 0.000 0.763 19 L CB -0.991 41.089 42.059 0.035 0.000 0.890 19 L HN 0.231 nan 8.230 nan 0.000 0.434 20 V N -2.826 117.116 119.914 0.047 0.000 2.453 20 V HA -0.159 3.961 4.120 0.000 0.000 0.247 20 V C 2.263 178.381 176.094 0.041 0.000 1.048 20 V CA 1.588 63.915 62.300 0.046 0.000 1.049 20 V CB -0.456 31.400 31.823 0.055 0.000 0.672 20 V HN 0.184 nan 8.190 nan 0.000 0.457 21 V N 1.434 121.374 119.914 0.042 0.000 2.332 21 V HA -0.237 3.883 4.120 0.000 0.000 0.248 21 V C 2.529 178.642 176.094 0.031 0.000 1.055 21 V CA 2.613 64.933 62.300 0.032 0.000 1.038 21 V CB -0.986 30.857 31.823 0.034 0.000 0.651 21 V HN 0.598 nan 8.190 nan 0.000 0.450 22 D N -0.276 120.146 120.400 0.037 0.000 2.221 22 D HA -0.134 4.506 4.640 0.000 0.000 0.204 22 D C 1.812 178.132 176.300 0.034 0.000 0.982 22 D CA 0.785 54.806 54.000 0.036 0.000 0.857 22 D CB -0.198 40.623 40.800 0.035 0.000 0.934 22 D HN 0.271 nan 8.370 nan 0.000 0.475 23 L N 0.581 121.824 121.223 0.033 0.000 2.362 23 L HA 0.002 4.342 4.340 0.000 0.000 0.219 23 L C 1.895 178.785 176.870 0.032 0.000 1.134 23 L CA 1.036 55.896 54.840 0.033 0.000 0.807 23 L CB -0.282 41.797 42.059 0.034 0.000 0.927 23 L HN 0.179 nan 8.230 nan 0.000 0.447 24 I N -4.803 115.784 120.570 0.029 0.000 4.327 24 I HA 0.211 4.381 4.170 0.000 0.000 0.331 24 I C 1.114 177.248 176.117 0.027 0.000 1.348 24 I CA -0.539 60.777 61.300 0.027 0.000 1.152 24 I CB -0.058 37.951 38.000 0.015 0.000 1.151 24 I HN -0.112 nan 8.210 nan 0.000 0.410 25 R N 2.381 122.898 120.500 0.027 0.000 2.583 25 R HA 0.194 4.534 4.340 0.000 0.000 0.274 25 R C 1.346 177.679 176.300 0.055 0.000 0.998 25 R CA 1.703 57.821 56.100 0.030 0.000 1.081 25 R CB 0.183 30.505 30.300 0.037 0.000 0.940 25 R HN 0.583 nan 8.270 nan 0.000 0.413 26 G N 2.890 111.735 108.800 0.075 0.000 2.257 26 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 26 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 26 G C -0.152 174.862 174.900 0.190 0.000 0.984 26 G CA 0.789 45.981 45.100 0.153 0.000 0.626 26 G HN 0.597 nan 8.290 nan 0.000 0.540 27 K N 1.080 121.557 120.400 0.127 0.000 2.107 27 K HA 0.534 4.854 4.320 0.000 0.000 0.251 27 K C 1.141 177.838 176.600 0.162 0.000 1.012 27 K CA 0.154 56.512 56.287 0.117 0.000 0.920 27 K CB 0.881 33.424 32.500 0.071 0.000 1.033 27 K HN 0.484 nan 8.250 nan 0.000 0.478 28 S N 0.392 116.175 115.700 0.137 0.000 2.600 28 S HA -0.012 4.458 4.470 0.000 0.000 0.265 28 S C 1.085 175.747 174.600 0.103 0.000 1.325 28 S CA -0.619 57.675 58.200 0.156 0.000 1.002 28 S CB 0.536 63.799 63.200 0.105 0.000 0.921 28 S HN 0.613 nan 8.310 nan 0.000 0.554 29 L N 0.777 122.056 121.223 0.093 0.000 2.131 29 L HA 0.014 4.354 4.340 0.000 0.000 0.210 29 L C 2.374 179.267 176.870 0.039 0.000 1.092 29 L CA 2.088 56.956 54.840 0.047 0.000 0.759 29 L CB -1.228 40.852 42.059 0.036 0.000 0.903 29 L HN 1.009 nan 8.230 nan 0.000 0.435 30 E N -0.496 119.733 120.200 0.048 0.000 2.028 30 E HA -0.233 4.117 4.350 0.000 0.000 0.191 30 E C 2.018 178.643 176.600 0.041 0.000 0.988 30 E CA 1.314 57.738 56.400 0.040 0.000 0.799 30 E CB -0.103 29.622 29.700 0.041 0.000 0.755 30 E HN 0.635 nan 8.360 nan 0.000 0.447 31 E N 0.226 120.454 120.200 0.046 0.000 2.070 31 E HA -0.262 4.088 4.350 0.000 0.000 0.197 31 E C 2.026 178.652 176.600 0.043 0.000 1.004 31 E CA 1.023 57.451 56.400 0.046 0.000 0.805 31 E CB -0.201 29.527 29.700 0.047 0.000 0.744 31 E HN 0.338 nan 8.360 nan 0.000 0.451 32 A N 1.728 124.571 122.820 0.038 0.000 1.859 32 A HA -0.287 4.034 4.320 0.000 0.000 0.218 32 A C 2.069 179.663 177.584 0.017 0.000 1.209 32 A CA 1.884 53.936 52.037 0.025 0.000 0.639 32 A CB -0.683 18.326 19.000 0.015 0.000 0.835 32 A HN 0.133 nan 8.150 nan 0.000 0.450 33 R N -0.584 119.923 120.500 0.012 0.000 2.113 33 R HA -0.207 4.133 4.340 0.000 0.000 0.244 33 R C 2.140 178.446 176.300 0.010 0.000 1.142 33 R CA 1.913 58.013 56.100 -0.001 0.000 0.953 33 R CB -0.745 29.555 30.300 0.000 0.000 0.860 33 R HN 0.745 nan 8.270 nan 0.000 0.438 34 N N 0.083 118.808 118.700 0.042 0.000 2.039 34 N HA -0.131 4.609 4.740 0.000 0.000 0.193 34 N C 1.910 177.485 175.510 0.108 0.000 1.044 34 N CA 0.952 54.056 53.050 0.090 0.000 0.847 34 N CB -0.030 38.516 38.487 0.098 0.000 1.030 34 N HN 0.032 nan 8.380 nan 0.000 0.422 35 I N 1.843 122.459 120.570 0.078 0.000 2.053 35 I HA -0.310 3.860 4.170 0.000 0.000 0.236 35 I C 2.295 178.447 176.117 0.059 0.000 1.038 35 I CA 1.510 62.855 61.300 0.075 0.000 1.304 35 I CB -1.437 36.593 38.000 0.051 0.000 1.023 35 I HN 0.251 nan 8.210 nan 0.000 0.395 36 L N -0.141 121.097 121.223 0.024 0.000 2.043 36 L HA -0.282 4.058 4.340 0.000 0.000 0.212 36 L C 2.748 179.592 176.870 -0.043 0.000 1.075 36 L CA 1.557 56.395 54.840 -0.002 0.000 0.752 36 L CB -0.788 41.260 42.059 -0.019 0.000 0.891 36 L HN 0.259 nan 8.230 nan 0.000 0.432 37 R N 0.442 120.892 120.500 -0.084 0.000 2.112 37 R HA -0.229 4.111 4.340 0.000 0.000 0.242 37 R C 1.108 177.173 176.300 -0.391 0.000 1.137 37 R CA 1.932 57.878 56.100 -0.257 0.000 0.944 37 R CB -0.551 29.573 30.300 -0.293 0.000 0.857 37 R HN 0.338 nan 8.270 nan 0.000 0.435 38 Y N -0.281 120.023 120.300 0.005 0.000 2.801 38 Y HA 0.342 4.892 4.550 0.000 0.000 0.318 38 Y C -0.407 175.498 175.900 0.008 0.000 1.073 38 Y CA -0.224 57.879 58.100 0.006 0.000 1.360 38 Y CB 0.506 38.969 38.460 0.005 0.000 1.220 38 Y HN -0.109 nan 8.280 nan 0.000 0.536 39 T N 1.217 115.817 114.554 0.077 0.000 2.749 39 T HA 0.074 4.424 4.350 0.000 0.000 0.287 39 T C 0.147 174.872 174.700 0.041 0.000 0.970 39 T CA -0.627 61.510 62.100 0.062 0.000 0.980 39 T CB 0.269 69.163 68.868 0.043 0.000 0.924 39 T HN 0.141 nan 8.240 nan 0.000 0.456 40 N N 4.819 123.547 118.700 0.046 0.000 3.050 40 N HA 0.099 4.839 4.740 0.000 0.000 0.289 40 N C -0.784 174.740 175.510 0.023 0.000 1.209 40 N CA 0.005 53.074 53.050 0.031 0.000 1.154 40 N CB -0.209 38.299 38.487 0.035 0.000 1.444 40 N HN 0.390 nan 8.380 nan 0.000 0.529 41 K N 1.038 121.449 120.400 0.019 0.000 2.542 41 K HA 0.124 4.444 4.320 0.000 0.000 0.259 41 K C 0.663 177.271 176.600 0.014 0.000 0.932 41 K CA -0.577 55.724 56.287 0.023 0.000 0.820 41 K CB 1.951 34.474 32.500 0.038 0.000 1.345 41 K HN 0.222 nan 8.250 nan 0.000 0.432 42 R N 1.325 121.834 120.500 0.014 0.000 2.083 42 R HA -0.142 4.198 4.340 0.000 0.000 0.237 42 R C 1.694 178.013 176.300 0.032 0.000 1.137 42 R CA 2.500 58.591 56.100 -0.014 0.000 0.951 42 R CB -0.575 29.744 30.300 0.031 0.000 0.851 42 R HN 0.870 nan 8.270 nan 0.000 0.434 43 G N 0.173 109.053 108.800 0.132 0.000 2.513 43 G HA2 -0.376 3.584 3.960 0.000 0.000 0.219 43 G HA3 -0.376 3.584 3.960 0.000 0.000 0.219 43 G C 1.563 176.561 174.900 0.163 0.000 1.160 43 G CA 1.204 46.437 45.100 0.222 0.000 0.767 43 G HN 0.553 nan 8.290 nan 0.000 0.571 44 A N 0.452 123.321 122.820 0.082 0.000 1.909 44 A HA -0.282 4.038 4.320 0.000 0.000 0.221 44 A C 2.176 179.785 177.584 0.042 0.000 1.223 44 A CA 2.289 54.356 52.037 0.050 0.000 0.658 44 A CB -1.109 17.905 19.000 0.023 0.000 0.831 44 A HN 0.710 nan 8.150 nan 0.000 0.462 45 Y N -0.527 119.671 120.300 -0.172 0.000 2.040 45 Y HA -0.314 4.236 4.550 0.000 0.000 0.275 45 Y C 2.061 177.846 175.900 -0.191 0.000 1.171 45 Y CA 2.516 60.459 58.100 -0.263 0.000 1.123 45 Y CB -0.564 37.608 38.460 -0.480 0.000 0.963 45 Y HN 0.277 nan 8.280 nan 0.000 0.493 46 F N -0.560 119.559 119.950 0.282 0.000 2.134 46 F HA -0.218 4.309 4.527 0.000 0.000 0.299 46 F C 2.463 178.256 175.800 -0.012 0.000 1.097 46 F CA 1.433 59.507 58.000 0.122 0.000 1.264 46 F CB -1.359 37.744 39.000 0.172 0.000 1.001 46 F HN -0.045 nan 8.300 nan 0.000 0.479 47 V N -0.041 119.980 119.914 0.177 0.000 2.343 47 V HA -0.293 3.827 4.120 0.000 0.000 0.247 47 V C 2.585 178.676 176.094 -0.005 0.000 1.051 47 V CA 1.636 63.978 62.300 0.070 0.000 1.036 47 V CB -1.318 30.539 31.823 0.056 0.000 0.654 47 V HN 0.363 nan 8.190 nan 0.000 0.451 48 A N -0.074 122.717 122.820 -0.048 0.000 1.851 48 A HA -0.318 4.002 4.320 0.000 0.000 0.216 48 A C 2.306 179.814 177.584 -0.127 0.000 1.195 48 A CA 2.440 54.417 52.037 -0.099 0.000 0.622 48 A CB -0.621 18.291 19.000 -0.146 0.000 0.831 48 A HN 0.510 nan 8.150 nan 0.000 0.444 49 K N -0.644 119.634 120.400 -0.202 0.000 2.059 49 K HA -0.168 4.152 4.320 0.000 0.000 0.212 49 K C 1.864 178.415 176.600 -0.082 0.000 1.050 49 K CA 1.903 58.079 56.287 -0.185 0.000 0.927 49 K CB -0.378 31.974 32.500 -0.247 0.000 0.714 49 K HN 0.315 nan 8.250 nan 0.000 0.447 50 V N 0.845 120.734 119.914 -0.041 0.000 2.548 50 V HA -0.124 3.996 4.120 0.000 0.000 0.249 50 V C 1.873 177.937 176.094 -0.050 0.000 1.055 50 V CA 1.213 63.494 62.300 -0.032 0.000 1.065 50 V CB -0.184 31.629 31.823 -0.017 0.000 0.681 50 V HN 0.416 nan 8.190 nan 0.000 0.462 51 L N -0.211 120.979 121.223 -0.054 0.000 2.056 51 L HA -0.134 4.206 4.340 0.000 0.000 0.207 51 L C 2.580 179.418 176.870 -0.054 0.000 1.078 51 L CA 2.337 57.143 54.840 -0.058 0.000 0.749 51 L CB -0.304 41.725 42.059 -0.051 0.000 0.901 51 L HN 0.418 nan 8.230 nan 0.000 0.433 52 E N -0.427 119.738 120.200 -0.057 0.000 2.051 52 E HA -0.214 4.136 4.350 0.000 0.000 0.192 52 E C 2.316 178.892 176.600 -0.040 0.000 0.991 52 E CA 1.510 57.881 56.400 -0.050 0.000 0.799 52 E CB -0.224 29.439 29.700 -0.062 0.000 0.748 52 E HN 0.342 nan 8.360 nan 0.000 0.449 53 S N -0.379 115.297 115.700 -0.040 0.000 2.365 53 S HA -0.264 4.206 4.470 0.000 0.000 0.225 53 S C 2.078 176.663 174.600 -0.026 0.000 1.039 53 S CA 1.715 59.898 58.200 -0.028 0.000 1.033 53 S CB -0.504 62.681 63.200 -0.025 0.000 0.887 53 S HN 0.372 nan 8.310 nan 0.000 0.447 54 A N 1.267 124.063 122.820 -0.041 0.000 1.940 54 A HA 0.105 4.425 4.320 0.000 0.000 0.219 54 A C 2.464 180.026 177.584 -0.037 0.000 1.176 54 A CA 2.094 54.101 52.037 -0.050 0.000 0.631 54 A CB -1.392 17.560 19.000 -0.079 0.000 0.814 54 A HN 0.815 nan 8.150 nan 0.000 0.446 55 A N -0.136 122.664 122.820 -0.032 0.000 1.855 55 A HA 0.185 4.505 4.320 0.000 0.000 0.215 55 A C 2.565 180.148 177.584 -0.002 0.000 1.191 55 A CA 2.207 54.232 52.037 -0.019 0.000 0.613 55 A CB -1.278 17.711 19.000 -0.018 0.000 0.829 55 A HN 1.140 nan 8.150 nan 0.000 0.442 56 A N 0.481 123.299 122.820 -0.003 0.000 1.859 56 A HA -0.329 3.991 4.320 0.000 0.000 0.218 56 A C 1.902 179.501 177.584 0.024 0.000 1.209 56 A CA 2.144 54.184 52.037 0.005 0.000 0.639 56 A CB -1.339 17.660 19.000 -0.002 0.000 0.835 56 A HN 0.742 nan 8.150 nan 0.000 0.450 57 N N -0.060 118.660 118.700 0.034 0.000 2.036 57 N HA -0.254 4.486 4.740 0.000 0.000 0.199 57 N C 2.038 177.648 175.510 0.168 0.000 1.036 57 N CA 1.426 54.529 53.050 0.089 0.000 0.870 57 N CB -0.363 38.176 38.487 0.087 0.000 1.055 57 N HN 0.565 nan 8.380 nan 0.000 0.436 58 A N 1.034 123.916 122.820 0.103 0.000 1.852 58 A HA -0.176 4.144 4.320 0.000 0.000 0.217 58 A C 2.456 180.104 177.584 0.106 0.000 1.215 58 A CA 1.764 53.861 52.037 0.099 0.000 0.641 58 A CB -1.195 17.809 19.000 0.007 0.000 0.838 58 A HN 0.182 nan 8.150 nan 0.000 0.450 59 V N 0.830 120.775 119.914 0.052 0.000 2.490 59 V HA -0.194 3.926 4.120 0.000 0.000 0.250 59 V C 2.389 178.498 176.094 0.025 0.000 1.061 59 V CA 2.264 64.585 62.300 0.034 0.000 1.064 59 V CB -0.750 31.084 31.823 0.019 0.000 0.670 59 V HN 0.703 nan 8.190 nan 0.000 0.461 60 N N -0.151 118.562 118.700 0.023 0.000 2.368 60 N HA -0.015 4.725 4.740 0.000 0.000 0.176 60 N C 1.383 176.867 175.510 -0.042 0.000 1.021 60 N CA 1.339 54.387 53.050 -0.004 0.000 0.888 60 N CB 0.065 38.550 38.487 -0.003 0.000 0.995 60 N HN 0.648 nan 8.380 nan 0.000 0.437 61 N N -1.727 116.934 118.700 -0.065 0.000 2.210 61 N HA 0.076 4.816 4.740 0.000 0.000 0.203 61 N C -0.222 174.964 175.510 -0.540 0.000 1.175 61 N CA 0.063 52.941 53.050 -0.286 0.000 0.894 61 N CB 0.551 38.824 38.487 -0.357 0.000 1.041 61 N HN 0.221 nan 8.380 nan 0.000 0.506 62 H N 0.503 119.565 119.070 -0.014 0.000 2.750 62 H HA 0.068 4.624 4.556 0.000 0.000 0.252 62 H C -0.958 174.363 175.328 -0.012 0.000 1.176 62 H CA -0.790 55.250 56.048 -0.013 0.000 0.987 62 H CB -0.017 29.735 29.762 -0.016 0.000 1.810 62 H HN 0.140 nan 8.280 nan 0.000 0.630 63 D N 1.109 121.542 120.400 0.056 0.000 3.323 63 D HA -0.268 4.372 4.640 0.000 0.000 0.198 63 D C 0.322 176.649 176.300 0.044 0.000 1.187 63 D CA 0.624 54.645 54.000 0.035 0.000 0.932 63 D CB -0.436 40.373 40.800 0.014 0.000 0.814 63 D HN 0.525 nan 8.370 nan 0.000 0.397 64 M N 0.179 119.804 119.600 0.042 0.000 2.338 64 M HA 0.130 4.610 4.480 0.000 0.000 0.276 64 M C -0.349 175.960 176.300 0.015 0.000 1.057 64 M CA -0.334 54.983 55.300 0.028 0.000 1.079 64 M CB 0.566 33.182 32.600 0.027 0.000 1.547 64 M HN 0.261 nan 8.290 nan 0.000 0.549 65 L N 1.259 122.492 121.223 0.016 0.000 2.216 65 L HA -0.160 4.180 4.340 0.000 0.000 0.621 65 L C 0.970 177.851 176.870 0.018 0.000 1.001 65 L CA 0.368 55.215 54.840 0.013 0.000 1.319 65 L CB -1.011 41.050 42.059 0.004 0.000 2.034 65 L HN 0.369 nan 8.230 nan 0.000 0.989 66 E N 1.854 122.066 120.200 0.019 0.000 2.086 66 E HA -0.269 4.081 4.350 0.000 0.000 0.200 66 E C 1.176 177.796 176.600 0.034 0.000 1.012 66 E CA 2.220 58.633 56.400 0.022 0.000 0.812 66 E CB 0.114 29.825 29.700 0.018 0.000 0.743 66 E HN 0.789 nan 8.360 nan 0.000 0.453 67 D N -0.321 120.099 120.400 0.034 0.000 2.311 67 D HA -0.164 4.476 4.640 0.000 0.000 0.212 67 D C 1.271 177.612 176.300 0.068 0.000 0.972 67 D CA 0.924 54.953 54.000 0.048 0.000 0.887 67 D CB -0.093 40.733 40.800 0.044 0.000 0.915 67 D HN 0.298 nan 8.370 nan 0.000 0.497 68 R N -0.171 120.359 120.500 0.050 0.000 2.509 68 R HA 0.287 4.627 4.340 0.000 0.000 0.300 68 R C 0.264 176.622 176.300 0.096 0.000 0.985 68 R CA -0.213 55.911 56.100 0.040 0.000 1.092 68 R CB 0.806 31.063 30.300 -0.071 0.000 1.237 68 R HN 0.037 nan 8.270 nan 0.000 0.546 69 L N 1.583 122.870 121.223 0.107 0.000 2.350 69 L HA 0.369 4.709 4.340 0.000 0.000 0.275 69 L C -0.390 176.609 176.870 0.216 0.000 1.099 69 L CA -0.688 54.228 54.840 0.127 0.000 0.808 69 L CB 0.627 42.711 42.059 0.043 0.000 1.149 69 L HN 0.127 nan 8.230 nan 0.000 0.442 70 Y N -0.189 120.111 120.300 -0.000 0.000 2.609 70 Y HA 0.495 5.045 4.550 0.000 0.000 0.336 70 Y C -1.017 174.879 175.900 -0.008 0.000 1.129 70 Y CA -1.417 56.687 58.100 0.006 0.000 1.040 70 Y CB 1.097 39.570 38.460 0.022 0.000 1.310 70 Y HN 0.056 nan 8.280 nan 0.000 0.460 71 V N 4.367 124.179 119.914 -0.171 0.000 2.364 71 V HA 0.051 4.171 4.120 0.000 0.000 0.252 71 V C 1.217 177.079 176.094 -0.386 0.000 1.075 71 V CA 0.192 62.334 62.300 -0.263 0.000 1.033 71 V CB 0.316 32.087 31.823 -0.086 0.000 1.116 71 V HN 0.941 nan 8.190 nan 0.000 0.488 72 K N 3.774 123.793 120.400 -0.636 0.000 2.026 72 K HA 0.090 4.410 4.320 0.000 0.000 0.208 72 K C 0.704 177.220 176.600 -0.139 0.000 1.048 72 K CA 1.417 57.447 56.287 -0.428 0.000 0.929 72 K CB 0.143 32.418 32.500 -0.375 0.000 0.713 72 K HN 0.779 nan 8.250 nan 0.000 0.439 73 A N -0.841 121.889 122.820 -0.150 0.000 2.612 73 A HA 0.738 5.058 4.320 0.000 0.000 0.293 73 A C -1.783 175.708 177.584 -0.156 0.000 1.075 73 A CA -0.422 51.569 52.037 -0.076 0.000 0.680 73 A CB 1.865 20.861 19.000 -0.005 0.000 1.279 73 A HN 0.213 nan 8.150 nan 0.000 0.411 74 A N 0.287 123.034 122.820 -0.123 0.000 2.589 74 A HA 0.937 5.257 4.320 0.000 0.000 0.296 74 A C -1.228 176.305 177.584 -0.084 0.000 1.062 74 A CA -0.132 51.771 52.037 -0.224 0.000 0.686 74 A CB 0.947 19.878 19.000 -0.115 0.000 1.282 74 A HN 2.305 nan 8.150 nan 0.000 0.404 75 Y N -1.784 118.509 120.300 -0.010 0.000 2.583 75 Y HA 0.632 5.182 4.550 0.000 0.000 0.330 75 Y C -1.529 174.370 175.900 -0.002 0.000 1.185 75 Y CA -1.250 56.847 58.100 -0.005 0.000 1.107 75 Y CB 0.918 39.374 38.460 -0.008 0.000 1.344 75 Y HN 0.984 nan 8.280 nan 0.000 0.463 76 V N 3.249 123.310 119.914 0.245 0.000 2.495 76 V HA 0.535 4.655 4.120 0.000 0.000 0.298 76 V C -1.276 174.890 176.094 0.121 0.000 1.031 76 V CA -0.278 62.116 62.300 0.156 0.000 0.871 76 V CB 1.560 33.426 31.823 0.072 0.000 0.988 76 V HN 0.891 nan 8.190 nan 0.000 0.432 77 D N 4.042 124.509 120.400 0.111 0.000 2.252 77 D HA 0.322 4.962 4.640 0.000 0.000 0.245 77 D C -0.577 175.680 176.300 -0.072 0.000 1.009 77 D CA -0.298 53.728 54.000 0.042 0.000 0.870 77 D CB 2.390 43.246 40.800 0.094 0.000 1.251 77 D HN 0.747 nan 8.370 nan 0.000 0.460 78 E N 0.113 120.253 120.200 -0.098 0.000 2.338 78 E HA 0.444 4.794 4.350 0.000 0.000 0.272 78 E C -0.194 176.227 176.600 -0.298 0.000 1.029 78 E CA -0.357 55.940 56.400 -0.171 0.000 0.872 78 E CB 0.807 30.450 29.700 -0.094 0.000 1.015 78 E HN 0.475 nan 8.360 nan 0.000 0.417 79 G N 3.600 112.136 108.800 -0.440 0.000 2.597 79 G HA2 0.473 4.433 3.960 0.000 0.000 0.317 79 G HA3 0.473 4.433 3.960 0.000 0.000 0.317 79 G C -2.425 172.388 174.900 -0.145 0.000 1.230 79 G CA -1.651 43.151 45.100 -0.495 0.000 0.996 79 G HN 0.630 nan 8.290 nan 0.000 0.490 80 P HA 0.263 nan 4.420 nan 0.000 0.264 80 P C -0.270 177.046 177.300 0.025 0.000 1.193 80 P CA 0.211 63.338 63.100 0.046 0.000 0.763 80 P CB 1.008 32.778 31.700 0.116 0.000 0.810 81 A N 4.562 127.384 122.820 0.004 0.000 2.331 81 A HA 0.441 4.761 4.320 0.000 0.000 0.283 81 A C -0.016 177.573 177.584 0.008 0.000 1.142 81 A CA -0.658 51.378 52.037 -0.002 0.000 0.812 81 A CB -0.048 18.945 19.000 -0.012 0.000 1.074 81 A HN 0.475 nan 8.150 nan 0.000 0.497 82 L N 3.101 124.328 121.223 0.007 0.000 2.315 82 L HA 0.225 4.565 4.340 0.000 0.000 0.283 82 L C 0.576 177.447 176.870 0.002 0.000 1.089 82 L CA 0.505 55.349 54.840 0.006 0.000 0.833 82 L CB 0.328 42.390 42.059 0.005 0.000 1.170 82 L HN 0.560 nan 8.230 nan 0.000 0.442 83 K N 4.846 125.247 120.400 0.002 0.000 2.205 83 K HA 0.569 4.889 4.320 0.000 0.000 0.279 83 K C -0.346 176.254 176.600 0.001 0.000 1.027 83 K CA -0.781 55.506 56.287 0.001 0.000 0.932 83 K CB 1.229 33.730 32.500 0.001 0.000 1.032 83 K HN 0.400 nan 8.250 nan 0.000 0.466 84 R N 1.145 121.645 120.500 0.000 0.000 2.771 84 R HA 0.389 4.729 4.340 0.000 0.000 0.274 84 R C -0.878 175.422 176.300 0.000 0.000 0.987 84 R CA -1.019 55.081 56.100 0.000 0.000 0.908 84 R CB 1.690 31.990 30.300 0.001 0.000 1.213 84 R HN 0.289 nan 8.270 nan 0.000 0.468 85 V N 2.886 122.801 119.914 0.000 0.000 2.465 85 V HA 0.318 4.438 4.120 0.000 0.000 0.279 85 V C -0.298 175.796 176.094 0.000 0.000 1.045 85 V CA -0.678 61.622 62.300 0.000 0.000 0.938 85 V CB 1.405 33.228 31.823 0.000 0.000 0.986 85 V HN 0.467 nan 8.190 nan 0.000 0.467 86 L N 9.188 130.411 121.223 0.001 0.000 2.319 86 L HA 0.686 5.026 4.340 0.000 0.000 0.281 86 L C -2.483 174.387 176.870 0.001 0.000 1.005 86 L CA -1.732 53.109 54.840 0.001 0.000 0.828 86 L CB 2.161 44.221 42.059 0.001 0.000 1.227 86 L HN 0.396 nan 8.230 nan 0.000 0.415 87 P HA 0.351 nan 4.420 nan 0.000 0.286 87 P C -1.049 176.252 177.300 0.001 0.000 1.269 87 P CA -0.467 62.633 63.100 0.000 0.000 0.787 87 P CB 1.428 33.128 31.700 0.000 0.000 0.920 88 R N 1.843 122.343 120.500 0.000 0.000 2.810 88 R HA 0.703 5.043 4.340 0.000 0.000 0.245 88 R C 0.273 176.573 176.300 0.000 0.000 1.168 88 R CA -1.224 54.877 56.100 0.001 0.000 1.096 88 R CB 0.084 30.385 30.300 0.001 0.000 1.259 88 R HN 0.498 nan 8.270 nan 0.000 0.518 89 A N 0.642 123.462 122.820 0.001 0.000 2.425 89 A HA 0.226 4.546 4.320 0.000 0.000 0.242 89 A C 0.078 177.663 177.584 0.000 0.000 1.077 89 A CA 0.036 52.074 52.037 0.000 0.000 0.781 89 A CB -0.048 18.952 19.000 0.001 0.000 1.020 89 A HN 0.684 nan 8.150 nan 0.000 0.494 90 R N 0.131 120.632 120.500 0.000 0.000 3.651 90 R HA -0.258 4.082 4.340 0.000 0.000 0.292 90 R C 1.214 177.514 176.300 0.000 0.000 1.161 90 R CA 1.015 57.115 56.100 0.000 0.000 0.787 90 R CB -2.206 28.094 30.300 0.000 0.000 1.249 90 R HN 2.477 nan 8.270 nan 0.000 0.476 91 G N -0.446 108.354 108.800 0.000 0.000 2.640 91 G HA2 -0.475 3.485 3.960 0.000 0.000 0.226 91 G HA3 -0.475 3.485 3.960 0.000 0.000 0.226 91 G C 0.963 175.863 174.900 0.000 0.000 1.222 91 G CA 0.659 45.759 45.100 0.000 0.000 0.729 91 G HN 0.378 nan 8.290 nan 0.000 0.516 92 R N 0.487 120.987 120.500 0.000 0.000 2.327 92 R HA -0.194 4.146 4.340 0.000 0.000 0.206 92 R C 1.553 177.853 176.300 0.000 0.000 1.056 92 R CA 3.306 59.406 56.100 0.000 0.000 0.564 92 R CB -1.400 28.900 30.300 0.000 0.000 0.839 92 R HN 2.527 nan 8.270 nan 0.000 0.299 93 A N 1.545 124.365 122.820 0.000 0.000 1.641 93 A HA -0.141 4.179 4.320 0.000 0.000 0.211 93 A C -0.624 176.960 177.584 0.000 0.000 1.300 93 A CA 0.812 52.849 52.037 0.000 0.000 0.653 93 A CB -0.700 18.300 19.000 0.000 0.000 1.164 93 A HN 0.467 nan 8.150 nan 0.000 0.206 94 D N 0.184 120.584 120.400 0.000 0.000 2.440 94 D HA 0.763 5.403 4.640 0.000 0.000 0.258 94 D C 0.794 177.094 176.300 0.000 0.000 1.092 94 D CA 0.427 54.427 54.000 0.000 0.000 1.016 94 D CB 1.307 42.107 40.800 0.000 0.000 1.141 94 D HN 1.204 nan 8.370 nan 0.000 0.552 95 I N -1.331 119.239 120.570 0.000 0.000 2.418 95 I HA 0.490 4.660 4.170 0.000 0.000 0.287 95 I C -0.884 175.233 176.117 -0.000 0.000 1.008 95 I CA -0.666 60.634 61.300 0.000 0.000 1.104 95 I CB 1.127 39.127 38.000 -0.000 0.000 1.264 95 I HN 0.147 nan 8.210 nan 0.000 0.438 96 I N 5.989 126.559 120.570 0.000 0.000 2.713 96 I HA 0.346 4.516 4.170 0.000 0.000 0.300 96 I C 0.079 176.196 176.117 -0.001 0.000 1.009 96 I CA -0.727 60.574 61.300 0.000 0.000 1.305 96 I CB 1.317 39.318 38.000 0.001 0.000 1.430 96 I HN 0.582 nan 8.210 nan 0.000 0.546 97 K N 5.440 125.839 120.400 -0.001 0.000 2.572 97 K HA 0.288 4.608 4.320 0.000 0.000 0.244 97 K C -1.178 175.420 176.600 -0.004 0.000 0.965 97 K CA -0.868 55.417 56.287 -0.003 0.000 0.943 97 K CB 1.278 33.775 32.500 -0.005 0.000 1.154 97 K HN 0.325 nan 8.250 nan 0.000 0.447 98 K N 3.751 124.150 120.400 -0.003 0.000 2.315 98 K HA 0.179 4.499 4.320 0.000 0.000 0.291 98 K C 0.341 176.935 176.600 -0.009 0.000 1.074 98 K CA -0.130 56.155 56.287 -0.003 0.000 0.936 98 K CB 0.693 33.193 32.500 -0.000 0.000 1.049 98 K HN 0.354 nan 8.250 nan 0.000 0.471 99 R N 0.444 120.935 120.500 -0.016 0.000 2.580 99 R HA 0.285 4.625 4.340 0.000 0.000 0.267 99 R C 0.396 176.669 176.300 -0.046 0.000 1.125 99 R CA -0.074 56.008 56.100 -0.031 0.000 1.188 99 R CB 0.656 30.934 30.300 -0.036 0.000 1.155 99 R HN 0.443 nan 8.270 nan 0.000 0.586 100 T N -0.430 114.077 114.554 -0.078 0.000 2.909 100 T HA 0.464 4.814 4.350 0.000 0.000 0.299 100 T C -1.036 173.537 174.700 -0.212 0.000 1.073 100 T CA -0.515 61.520 62.100 -0.109 0.000 0.999 100 T CB 1.303 70.142 68.868 -0.049 0.000 1.098 100 T HN 0.502 nan 8.240 nan 0.000 0.477 101 S N 1.500 117.069 115.700 -0.218 0.000 2.689 101 S HA 0.552 5.022 4.470 0.000 0.000 0.306 101 S C -1.111 173.349 174.600 -0.233 0.000 1.104 101 S CA -0.717 57.338 58.200 -0.242 0.000 0.973 101 S CB 0.954 64.079 63.200 -0.124 0.000 1.121 101 S HN 0.785 nan 8.310 nan 0.000 0.523 102 H N 0.504 119.498 119.070 -0.126 0.000 2.569 102 H HA 0.366 4.922 4.556 0.000 0.000 0.247 102 H C -0.855 174.437 175.328 -0.060 0.000 1.346 102 H CA -0.459 55.507 56.048 -0.136 0.000 1.502 102 H CB 0.282 29.949 29.762 -0.157 0.000 1.512 102 H HN 0.366 nan 8.280 nan 0.000 0.502 103 I N 2.778 123.377 120.570 0.049 0.000 2.505 103 I HA 0.032 4.202 4.170 0.000 0.000 0.287 103 I C 0.235 176.328 176.117 -0.040 0.000 1.104 103 I CA 0.553 61.861 61.300 0.013 0.000 1.387 103 I CB 0.540 38.548 38.000 0.012 0.000 1.404 103 I HN 0.423 nan 8.210 nan 0.000 0.528 104 T N 6.333 120.817 114.554 -0.117 0.000 2.792 104 T HA 0.544 4.894 4.350 0.000 0.000 0.280 104 T C -0.299 174.162 174.700 -0.399 0.000 0.990 104 T CA -0.457 61.475 62.100 -0.279 0.000 0.960 104 T CB 1.677 70.286 68.868 -0.430 0.000 0.939 104 T HN 0.222 nan 8.240 nan 0.000 0.439 105 V N 5.321 125.066 119.914 -0.282 0.000 2.577 105 V HA 0.593 4.713 4.120 0.000 0.000 0.303 105 V C -0.287 175.670 176.094 -0.229 0.000 1.042 105 V CA -1.031 61.118 62.300 -0.250 0.000 0.872 105 V CB 1.607 33.337 31.823 -0.155 0.000 0.998 105 V HN 0.902 nan 8.190 nan 0.000 0.423 106 I N 3.408 123.833 120.570 -0.242 0.000 2.410 106 I HA 0.673 4.843 4.170 0.000 0.000 0.286 106 I C -1.467 174.511 176.117 -0.232 0.000 1.009 106 I CA -0.657 60.518 61.300 -0.209 0.000 1.111 106 I CB 1.533 39.423 38.000 -0.184 0.000 1.262 106 I HN 0.311 nan 8.210 nan 0.000 0.443 107 L N 6.279 127.366 121.223 -0.226 0.000 2.379 107 L HA 0.886 5.226 4.340 0.000 0.000 0.269 107 L C 0.752 177.441 176.870 -0.301 0.000 1.084 107 L CA -0.132 54.538 54.840 -0.283 0.000 0.802 107 L CB 1.302 43.250 42.059 -0.186 0.000 1.175 107 L HN 0.873 nan 8.230 nan 0.000 0.448 108 G N 0.274 108.808 108.800 -0.442 0.000 2.733 108 G HA2 0.608 4.568 3.960 0.000 0.000 0.288 108 G HA3 0.608 4.568 3.960 0.000 0.000 0.288 108 G C -1.312 173.613 174.900 0.042 0.000 1.373 108 G CA -0.511 44.450 45.100 -0.231 0.000 0.895 108 G HN 0.466 nan 8.290 nan 0.000 0.479 109 E N 0.561 120.876 120.200 0.192 0.000 2.115 109 E HA 0.283 4.633 4.350 0.000 0.000 0.282 109 E C -0.358 176.353 176.600 0.185 0.000 0.987 109 E CA -0.643 55.862 56.400 0.175 0.000 0.797 109 E CB 1.868 31.587 29.700 0.031 0.000 1.086 109 E HN 0.232 nan 8.360 nan 0.000 0.397 110 K N 3.410 123.859 120.400 0.081 0.000 2.276 110 K HA -0.014 4.306 4.320 0.000 0.000 0.259 110 K C 0.612 177.017 176.600 -0.326 0.000 1.001 110 K CA 0.194 56.353 56.287 -0.214 0.000 0.927 110 K CB 0.243 32.681 32.500 -0.103 0.000 0.969 110 K HN 0.643 nan 8.250 nan 0.000 0.490 111 H N -0.820 118.168 119.070 -0.136 0.000 1.452 111 H HA -0.301 4.255 4.556 0.000 0.000 0.090 111 H C 0.690 175.999 175.328 -0.031 0.000 2.870 111 H CA 1.187 57.191 56.048 -0.074 0.000 1.901 111 H CB -1.268 28.453 29.762 -0.069 0.000 2.257 111 H HN 0.705 nan 8.280 nan 0.000 0.961 112 G N -0.843 107.988 108.800 0.051 0.000 2.556 112 G HA2 0.392 4.352 3.960 0.000 0.000 0.114 112 G HA3 0.392 4.352 3.960 0.000 0.000 0.114 112 G C 0.393 175.331 174.900 0.064 0.000 0.956 112 G CA 1.076 46.168 45.100 -0.013 0.000 1.263 112 G HN 0.989 nan 8.290 nan 0.000 0.486 113 K N 0.000 120.427 120.400 0.044 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.310 56.287 0.038 0.000 0.838 113 K CB 0.000 32.514 32.500 0.023 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543