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 2e7l_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVTQPDARVT VSEGASLQLR cKYSYSATPY LFWYVQYPRQ GPQLLLKYYS DATA SEQUENCE GDPVVQGVNG FEAEFSKSNS SFHLRKASVH RSDSAVYFcA VSXXXXXHQG DATA SEQUENCE RYLTFGSGTK VIVLP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.715 174.600 0.192 0.000 1.055 2 S CA 0.000 58.316 58.200 0.194 0.000 1.107 2 S CB 0.000 63.303 63.200 0.172 0.000 0.593 3 V N 1.236 121.239 119.914 0.148 0.000 3.007 3 V HA 0.925 5.045 4.120 0.000 0.000 0.311 3 V C -0.453 175.721 176.094 0.134 0.000 1.120 3 V CA -0.676 61.715 62.300 0.152 0.000 0.980 3 V CB 1.689 33.575 31.823 0.105 0.000 1.033 3 V HN 0.804 nan 8.190 nan 0.000 0.429 4 T N 2.816 117.453 114.554 0.139 0.000 2.881 4 T HA 0.471 4.821 4.350 0.000 0.000 0.291 4 T C -0.779 174.009 174.700 0.146 0.000 0.990 4 T CA -0.343 61.834 62.100 0.128 0.000 0.976 4 T CB 1.410 70.344 68.868 0.109 0.000 0.970 4 T HN 0.834 nan 8.240 nan 0.000 0.438 5 Q N 3.804 123.689 119.800 0.142 0.000 2.398 5 Q HA 0.258 4.598 4.340 0.000 0.000 0.251 5 Q C -1.436 174.640 176.000 0.128 0.000 0.999 5 Q CA -2.091 53.810 55.803 0.163 0.000 0.874 5 Q CB 1.633 30.475 28.738 0.173 0.000 1.215 5 Q HN 0.393 nan 8.270 nan 0.000 0.470 6 P HA -0.116 nan 4.420 nan 0.000 0.221 6 P C -0.483 176.857 177.300 0.067 0.000 1.150 6 P CA 0.995 64.146 63.100 0.085 0.000 0.800 6 P CB 0.464 32.211 31.700 0.078 0.000 0.787 7 D N -0.296 120.146 120.400 0.069 0.000 2.303 7 D HA 0.326 4.967 4.640 0.000 0.000 0.236 7 D C 0.869 177.200 176.300 0.052 0.000 1.068 7 D CA -0.385 53.645 54.000 0.049 0.000 0.830 7 D CB 2.071 42.890 40.800 0.032 0.000 1.109 7 D HN -0.068 nan 8.370 nan 0.000 0.496 8 A N 3.729 126.574 122.820 0.042 0.000 2.014 8 A HA -0.058 4.263 4.320 0.000 0.000 0.218 8 A C 0.880 178.482 177.584 0.029 0.000 1.163 8 A CA 0.959 53.018 52.037 0.038 0.000 0.652 8 A CB 0.065 19.087 19.000 0.036 0.000 0.808 8 A HN 0.646 nan 8.150 nan 0.000 0.449 9 R N -1.545 118.971 120.500 0.027 0.000 2.634 9 R HA 0.550 4.890 4.340 0.000 0.000 0.263 9 R C -1.443 174.867 176.300 0.017 0.000 1.060 9 R CA -0.281 55.833 56.100 0.025 0.000 0.898 9 R CB 0.920 31.235 30.300 0.025 0.000 1.253 9 R HN 0.360 nan 8.270 nan 0.000 0.461 10 V N -1.691 118.230 119.914 0.012 0.000 2.962 10 V HA 0.802 4.922 4.120 0.000 0.000 0.313 10 V C -0.763 175.332 176.094 0.002 0.000 1.099 10 V CA -0.584 61.715 62.300 -0.002 0.000 0.971 10 V CB 2.245 34.055 31.823 -0.023 0.000 1.028 10 V HN 0.871 nan 8.190 nan 0.000 0.430 11 T N 3.106 117.658 114.554 -0.003 0.000 2.841 11 T HA 0.807 5.158 4.350 0.000 0.000 0.283 11 T C -0.482 174.213 174.700 -0.008 0.000 1.000 11 T CA -0.430 61.671 62.100 0.002 0.000 0.977 11 T CB 1.473 70.345 68.868 0.006 0.000 0.979 11 T HN 1.543 nan 8.240 nan 0.000 0.446 12 V N -0.254 119.657 119.914 -0.005 0.000 2.971 12 V HA 0.762 4.882 4.120 0.000 0.000 0.309 12 V C -0.202 175.889 176.094 -0.005 0.000 1.130 12 V CA -1.112 61.180 62.300 -0.014 0.000 0.964 12 V CB 1.963 33.770 31.823 -0.026 0.000 1.029 12 V HN 0.803 nan 8.190 nan 0.000 0.427 13 S N 1.588 117.281 115.700 -0.011 0.000 2.565 13 S HA 0.280 4.750 4.470 0.000 0.000 0.276 13 S C 0.089 174.683 174.600 -0.010 0.000 1.326 13 S CA -0.299 57.895 58.200 -0.009 0.000 1.045 13 S CB 0.789 63.980 63.200 -0.014 0.000 0.918 13 S HN 0.979 nan 8.310 nan 0.000 0.505 14 E N 0.656 120.852 120.200 -0.008 0.000 2.652 14 E HA 0.167 4.517 4.350 0.000 0.000 0.255 14 E C 1.263 177.845 176.600 -0.030 0.000 0.952 14 E CA 0.921 57.312 56.400 -0.014 0.000 0.947 14 E CB -0.180 29.506 29.700 -0.024 0.000 0.912 14 E HN 0.932 nan 8.360 nan 0.000 0.489 15 G N 2.491 111.272 108.800 -0.031 0.000 2.268 15 G HA2 -0.320 3.640 3.960 0.000 0.000 0.240 15 G HA3 -0.320 3.640 3.960 0.000 0.000 0.240 15 G C 0.374 175.254 174.900 -0.032 0.000 1.010 15 G CA 0.087 45.163 45.100 -0.039 0.000 0.618 15 G HN 0.906 nan 8.290 nan 0.000 0.516 16 A N 0.325 123.126 122.820 -0.031 0.000 2.327 16 A HA 0.724 5.044 4.320 0.000 0.000 0.255 16 A C 0.878 178.431 177.584 -0.052 0.000 1.099 16 A CA 1.028 53.042 52.037 -0.038 0.000 0.801 16 A CB 0.376 19.355 19.000 -0.035 0.000 1.062 16 A HN 1.078 nan 8.150 nan 0.000 0.496 17 S N -0.711 114.952 115.700 -0.062 0.000 2.584 17 S HA 0.471 4.941 4.470 0.000 0.000 0.273 17 S C -0.483 174.060 174.600 -0.095 0.000 1.311 17 S CA -0.261 57.889 58.200 -0.084 0.000 1.034 17 S CB 0.827 63.980 63.200 -0.077 0.000 0.939 17 S HN 0.636 nan 8.310 nan 0.000 0.513 18 L N 3.012 124.158 121.223 -0.128 0.000 2.341 18 L HA 0.516 4.856 4.340 0.000 0.000 0.278 18 L C -0.567 176.207 176.870 -0.160 0.000 1.005 18 L CA -0.130 54.625 54.840 -0.141 0.000 0.818 18 L CB 1.649 43.609 42.059 -0.164 0.000 1.259 18 L HN 0.682 nan 8.230 nan 0.000 0.418 19 Q N 5.026 124.732 119.800 -0.155 0.000 2.325 19 Q HA 0.566 4.906 4.340 0.000 0.000 0.270 19 Q C -1.959 173.926 176.000 -0.191 0.000 1.020 19 Q CA -0.598 55.099 55.803 -0.176 0.000 0.785 19 Q CB 1.435 30.076 28.738 -0.162 0.000 1.259 19 Q HN 0.757 nan 8.270 nan 0.000 0.452 20 L N 4.152 125.231 121.223 -0.240 0.000 2.305 20 L HA 0.590 4.930 4.340 0.000 0.000 0.284 20 L C -0.202 176.683 176.870 0.024 0.000 1.013 20 L CA -0.702 54.037 54.840 -0.168 0.000 0.819 20 L CB 1.688 43.540 42.059 -0.344 0.000 1.227 20 L HN 0.525 nan 8.230 nan 0.000 0.417 21 R N 1.812 122.384 120.500 0.120 0.000 2.349 21 R HA 0.529 4.869 4.340 0.000 0.000 0.299 21 R C -0.918 175.715 176.300 0.554 0.000 1.027 21 R CA -0.379 55.885 56.100 0.273 0.000 0.958 21 R CB 1.769 32.061 30.300 -0.014 0.000 1.047 21 R HN 0.570 nan 8.270 nan 0.000 0.468 22 c N 3.134 122.166 118.600 0.719 0.000 2.551 22 c HA 0.439 5.010 4.570 0.000 0.000 0.332 22 c C -1.100 173.190 174.090 0.334 0.000 1.139 22 c CA -0.712 55.889 56.329 0.452 0.000 1.328 22 c CB 0.855 43.609 42.510 0.406 0.000 1.903 22 c HN 0.780 nan 8.230 nan 0.000 0.459 23 K N 4.159 124.704 120.400 0.242 0.000 2.324 23 K HA 0.528 4.848 4.320 0.000 0.000 0.253 23 K C -1.397 175.309 176.600 0.177 0.000 0.932 23 K CA -0.372 56.006 56.287 0.151 0.000 0.799 23 K CB 2.026 34.577 32.500 0.084 0.000 1.154 23 K HN 0.771 nan 8.250 nan 0.000 0.425 24 Y N -1.108 119.252 120.300 0.101 0.000 2.457 24 Y HA 0.399 4.949 4.550 0.000 0.000 0.333 24 Y C 0.541 176.504 175.900 0.104 0.000 1.119 24 Y CA -0.863 57.299 58.100 0.103 0.000 1.143 24 Y CB 1.548 40.069 38.460 0.103 0.000 1.230 24 Y HN 0.496 nan 8.280 nan 0.000 0.469 25 S N 0.683 116.515 115.700 0.220 0.000 2.666 25 S HA 0.137 4.607 4.470 0.000 0.000 0.239 25 S C -0.364 174.374 174.600 0.230 0.000 1.031 25 S CA -0.391 57.883 58.200 0.123 0.000 1.015 25 S CB -0.697 62.550 63.200 0.078 0.000 0.981 25 S HN 0.672 nan 8.310 nan 0.000 0.547 26 Y N 4.158 124.609 120.300 0.252 0.000 2.721 26 Y HA 0.159 4.709 4.550 0.000 0.000 0.329 26 Y C 1.555 177.546 175.900 0.152 0.000 1.211 26 Y CA 0.426 58.623 58.100 0.162 0.000 1.512 26 Y CB 0.708 39.233 38.460 0.110 0.000 1.249 26 Y HN 0.352 nan 8.280 nan 0.000 0.549 27 S N 4.138 119.648 115.700 -0.316 0.000 2.425 27 S HA 0.185 4.655 4.470 0.000 0.000 0.225 27 S C 1.137 175.607 174.600 -0.217 0.000 1.024 27 S CA 0.084 58.168 58.200 -0.193 0.000 0.951 27 S CB -0.348 62.745 63.200 -0.178 0.000 0.796 27 S HN 0.766 nan 8.310 nan 0.000 0.498 28 A N 1.919 124.434 122.820 -0.509 0.000 2.372 28 A HA 0.536 4.856 4.320 0.000 0.000 0.271 28 A C 0.504 178.115 177.584 0.044 0.000 1.470 28 A CA -0.231 51.675 52.037 -0.218 0.000 0.827 28 A CB -0.881 17.973 19.000 -0.244 0.000 1.405 28 A HN 0.305 nan 8.150 nan 0.000 0.536 29 T N 2.992 117.562 114.554 0.027 0.000 2.765 29 T HA 0.331 4.681 4.350 0.000 0.000 0.284 29 T C -2.357 172.130 174.700 -0.354 0.000 0.946 29 T CA -0.060 61.932 62.100 -0.180 0.000 1.185 29 T CB -0.276 68.430 68.868 -0.269 0.000 0.887 29 T HN 0.406 nan 8.240 nan 0.000 0.532 30 P HA 0.198 nan 4.420 nan 0.000 0.279 30 P C -1.168 175.626 177.300 -0.843 0.000 1.318 30 P CA -0.386 62.341 63.100 -0.622 0.000 0.819 30 P CB -0.018 31.231 31.700 -0.752 0.000 0.927 31 Y N 3.547 123.579 120.300 -0.448 0.000 2.434 31 Y HA 0.386 4.936 4.550 0.000 0.000 0.341 31 Y C 0.692 176.325 175.900 -0.445 0.000 0.965 31 Y CA -0.650 57.206 58.100 -0.407 0.000 1.205 31 Y CB 0.906 39.183 38.460 -0.305 0.000 1.121 31 Y HN 0.148 nan 8.280 nan 0.000 0.507 32 L N 4.504 125.385 121.223 -0.570 0.000 2.334 32 L HA 0.662 5.002 4.340 0.000 0.000 0.276 32 L C -0.997 175.525 176.870 -0.579 0.000 1.014 32 L CA -0.711 53.770 54.840 -0.598 0.000 0.815 32 L CB 1.337 42.748 42.059 -1.080 0.000 1.268 32 L HN 0.427 nan 8.230 nan 0.000 0.428 33 F N -0.228 119.770 119.950 0.081 0.000 2.613 33 F HA 0.489 5.017 4.527 0.001 0.000 0.314 33 F C -0.954 175.044 175.800 0.330 0.000 1.075 33 F CA -0.758 57.425 58.000 0.305 0.000 0.945 33 F CB 1.652 40.841 39.000 0.315 0.000 1.310 33 F HN 0.276 nan 8.300 nan 0.000 0.467 34 W N 1.352 122.984 121.300 0.553 0.000 2.656 34 W HA 0.636 5.296 4.660 -0.000 0.000 0.327 34 W C -1.434 175.262 176.519 0.295 0.000 1.041 34 W CA -0.537 57.050 57.345 0.403 0.000 1.229 34 W CB 1.480 31.046 29.460 0.176 0.000 1.397 34 W HN 0.281 nan 8.180 nan 0.000 0.479 35 Y N 1.834 122.445 120.300 0.518 0.000 2.509 35 Y HA 0.667 5.217 4.550 0.000 0.000 0.341 35 Y C -0.362 175.656 175.900 0.196 0.000 1.038 35 Y CA -1.256 57.043 58.100 0.331 0.000 1.089 35 Y CB 1.941 40.602 38.460 0.335 0.000 1.241 35 Y HN 0.074 nan 8.280 nan 0.000 0.468 36 V N 3.425 123.374 119.914 0.058 0.000 2.540 36 V HA 0.475 4.596 4.120 0.000 0.000 0.302 36 V C -1.253 174.632 176.094 -0.349 0.000 1.035 36 V CA -0.462 61.583 62.300 -0.426 0.000 0.873 36 V CB 1.728 33.102 31.823 -0.747 0.000 0.992 36 V HN 0.850 nan 8.190 nan 0.000 0.428 37 Q N 5.086 124.645 119.800 -0.402 0.000 2.339 37 Q HA 0.454 4.795 4.340 0.000 0.000 0.268 37 Q C -1.898 173.897 176.000 -0.341 0.000 1.027 37 Q CA -0.594 55.070 55.803 -0.231 0.000 0.759 37 Q CB 1.431 30.205 28.738 0.059 0.000 1.244 37 Q HN 0.774 nan 8.270 nan 0.000 0.464 38 Y N 3.418 123.697 120.300 -0.034 0.000 2.307 38 Y HA 0.353 4.903 4.550 0.000 0.000 0.324 38 Y C -1.845 174.055 175.900 0.001 0.000 1.238 38 Y CA -2.252 55.836 58.100 -0.020 0.000 1.280 38 Y CB 0.221 38.675 38.460 -0.010 0.000 1.248 38 Y HN 0.598 nan 8.280 nan 0.000 0.508 39 P HA 0.013 nan 4.420 nan 0.000 0.264 39 P C -0.365 176.984 177.300 0.081 0.000 1.179 39 P CA 0.555 63.713 63.100 0.097 0.000 0.763 39 P CB 0.333 32.084 31.700 0.086 0.000 0.806 40 R N -1.083 119.448 120.500 0.052 0.000 3.863 40 R HA -0.230 4.110 4.340 0.000 0.000 0.313 40 R C 0.121 176.444 176.300 0.039 0.000 1.202 40 R CA 0.956 57.078 56.100 0.037 0.000 0.852 40 R CB -1.826 28.494 30.300 0.032 0.000 1.292 40 R HN 0.641 nan 8.270 nan 0.000 0.519 41 Q N -1.420 118.410 119.800 0.050 0.000 2.528 41 Q HA 0.589 4.929 4.340 0.000 0.000 0.289 41 Q C 0.322 176.333 176.000 0.018 0.000 1.091 41 Q CA -0.448 55.385 55.803 0.049 0.000 0.797 41 Q CB 2.032 30.830 28.738 0.099 0.000 1.466 41 Q HN 0.197 nan 8.270 nan 0.000 0.436 42 G N 0.836 109.642 108.800 0.010 0.000 2.537 42 G HA2 0.444 4.404 3.960 0.000 0.000 0.273 42 G HA3 0.444 4.404 3.960 0.000 0.000 0.273 42 G C -2.519 172.374 174.900 -0.011 0.000 1.189 42 G CA -0.954 44.129 45.100 -0.028 0.000 0.881 42 G HN 0.267 nan 8.290 nan 0.000 0.535 43 P HA 0.149 nan 4.420 nan 0.000 0.268 43 P C -0.691 176.742 177.300 0.221 0.000 1.205 43 P CA 0.237 63.358 63.100 0.034 0.000 0.771 43 P CB 0.612 32.196 31.700 -0.193 0.000 0.858 44 Q N 1.422 121.360 119.800 0.231 0.000 2.353 44 Q HA 0.452 4.793 4.340 0.000 0.000 0.268 44 Q C -0.754 175.214 176.000 -0.053 0.000 1.045 44 Q CA -1.260 54.632 55.803 0.148 0.000 0.811 44 Q CB 1.880 30.669 28.738 0.085 0.000 1.305 44 Q HN 0.286 nan 8.270 nan 0.000 0.447 45 L N 2.569 123.578 121.223 -0.357 0.000 2.559 45 L HA -0.087 4.253 4.340 0.000 0.000 0.274 45 L C -0.111 176.612 176.870 -0.244 0.000 1.205 45 L CA 0.477 54.902 54.840 -0.692 0.000 0.907 45 L CB 0.266 42.061 42.059 -0.439 0.000 1.153 45 L HN 0.753 nan 8.230 nan 0.000 0.490 46 L N 5.514 126.640 121.223 -0.162 0.000 2.185 46 L HA 0.365 4.706 4.340 0.000 0.000 0.198 46 L C -0.052 176.840 176.870 0.038 0.000 1.079 46 L CA 1.112 55.930 54.840 -0.038 0.000 0.780 46 L CB -0.128 41.894 42.059 -0.062 0.000 0.955 46 L HN 0.718 nan 8.230 nan 0.000 0.462 47 L N -3.303 117.992 121.223 0.119 0.000 2.720 47 L HA 0.577 4.918 4.340 0.000 0.000 0.261 47 L C -1.190 175.819 176.870 0.233 0.000 1.046 47 L CA -1.111 53.823 54.840 0.156 0.000 0.886 47 L CB 1.507 43.671 42.059 0.174 0.000 1.493 47 L HN 0.104 nan 8.230 nan 0.000 0.407 48 K N -0.365 120.099 120.400 0.106 0.000 2.508 48 K HA 0.669 4.989 4.320 0.000 0.000 0.260 48 K C -2.082 174.409 176.600 -0.180 0.000 0.949 48 K CA -0.790 55.409 56.287 -0.148 0.000 0.834 48 K CB 2.514 34.719 32.500 -0.492 0.000 1.365 48 K HN 0.720 nan 8.250 nan 0.000 0.437 49 Y N 2.266 122.263 120.300 -0.505 0.000 2.350 49 Y HA 0.351 4.901 4.550 0.000 0.000 0.338 49 Y C -0.863 174.815 175.900 -0.371 0.000 0.961 49 Y CA -0.461 57.367 58.100 -0.452 0.000 1.100 49 Y CB 1.034 39.175 38.460 -0.530 0.000 1.179 49 Y HN 0.694 nan 8.280 nan 0.000 0.454 50 Y N 2.160 121.784 120.300 -1.127 0.000 2.583 50 Y HA 0.379 4.929 4.550 0.000 0.000 0.270 50 Y C 0.735 175.872 175.900 -1.271 0.000 1.113 50 Y CA 0.304 57.871 58.100 -0.888 0.000 1.307 50 Y CB -0.187 38.071 38.460 -0.337 0.000 1.369 50 Y HN 0.554 nan 8.280 nan 0.000 0.506 51 S N -1.708 113.525 115.700 -0.777 0.000 2.636 51 S HA 0.685 5.156 4.470 0.000 0.000 0.268 51 S C 0.062 174.592 174.600 -0.117 0.000 1.159 51 S CA -0.244 57.679 58.200 -0.462 0.000 0.815 51 S CB 1.876 64.963 63.200 -0.190 0.000 1.130 51 S HN 1.106 nan 8.310 nan 0.000 0.471 52 G N 1.220 110.071 108.800 0.086 0.000 2.601 52 G HA2 -0.052 3.909 3.960 0.000 0.000 0.224 52 G HA3 -0.052 3.909 3.960 0.000 0.000 0.224 52 G C -0.767 174.263 174.900 0.216 0.000 1.171 52 G CA 0.160 45.332 45.100 0.120 0.000 1.009 52 G HN 1.160 nan 8.290 nan 0.000 0.589 53 D N 2.989 123.496 120.400 0.178 0.000 2.451 53 D HA 0.311 4.952 4.640 0.000 0.000 0.254 53 D C -0.170 176.299 176.300 0.282 0.000 1.204 53 D CA -0.761 53.348 54.000 0.182 0.000 0.896 53 D CB 1.271 42.148 40.800 0.129 0.000 1.136 53 D HN 0.140 nan 8.370 nan 0.000 0.499 54 P HA -0.054 nan 4.420 nan 0.000 0.233 54 P C 0.106 177.509 177.300 0.171 0.000 1.167 54 P CA 0.177 63.400 63.100 0.204 0.000 0.770 54 P CB 0.381 32.154 31.700 0.122 0.000 0.837 55 V N 2.528 122.536 119.914 0.156 0.000 2.350 55 V HA 0.204 4.324 4.120 0.000 0.000 0.276 55 V C 0.492 176.680 176.094 0.156 0.000 1.028 55 V CA -0.816 61.564 62.300 0.133 0.000 0.860 55 V CB 1.477 33.346 31.823 0.078 0.000 0.990 55 V HN -0.092 nan 8.190 nan 0.000 0.453 56 V N 2.849 122.875 119.914 0.187 0.000 2.581 56 V HA 0.652 4.772 4.120 0.000 0.000 0.303 56 V C -0.421 175.741 176.094 0.114 0.000 1.041 56 V CA -0.761 61.643 62.300 0.173 0.000 0.907 56 V CB 1.886 33.862 31.823 0.255 0.000 0.994 56 V HN 0.723 nan 8.190 nan 0.000 0.442 57 Q N 2.230 122.081 119.800 0.086 0.000 2.241 57 Q HA 0.656 4.996 4.340 0.000 0.000 0.254 57 Q C 0.193 176.240 176.000 0.078 0.000 0.917 57 Q CA 0.135 55.979 55.803 0.068 0.000 0.919 57 Q CB 2.196 30.963 28.738 0.048 0.000 1.237 57 Q HN 1.131 nan 8.270 nan 0.000 0.434 58 G N 0.505 109.363 108.800 0.097 0.000 3.075 58 G HA2 0.521 4.481 3.960 0.000 0.000 0.253 58 G HA3 0.521 4.481 3.960 0.000 0.000 0.253 58 G C -0.976 173.994 174.900 0.117 0.000 1.353 58 G CA -0.409 44.758 45.100 0.112 0.000 1.051 58 G HN 0.418 nan 8.290 nan 0.000 0.553 59 V N 0.425 120.419 119.914 0.133 0.000 2.904 59 V HA 0.387 4.507 4.120 0.000 0.000 0.305 59 V C 0.903 177.125 176.094 0.214 0.000 1.067 59 V CA -0.092 62.286 62.300 0.130 0.000 1.044 59 V CB 1.374 33.256 31.823 0.099 0.000 1.050 59 V HN 0.935 nan 8.190 nan 0.000 0.475 60 N N 3.002 121.784 118.700 0.136 0.000 2.735 60 N HA -0.183 4.557 4.740 0.000 0.000 0.248 60 N C 0.777 176.282 175.510 -0.008 0.000 1.083 60 N CA 1.654 54.766 53.050 0.104 0.000 0.703 60 N CB -1.242 37.377 38.487 0.220 0.000 1.005 60 N HN 1.768 nan 8.380 nan 0.000 0.550 61 G N -1.416 107.362 108.800 -0.037 0.000 2.153 61 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 61 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 61 G C 0.071 174.820 174.900 -0.252 0.000 0.994 61 G CA 0.479 45.485 45.100 -0.157 0.000 0.698 61 G HN 0.430 nan 8.290 nan 0.000 0.521 62 F N 1.155 121.074 119.950 -0.052 0.000 2.379 62 F HA 0.603 5.130 4.527 0.000 0.000 0.332 62 F C 0.807 176.559 175.800 -0.079 0.000 1.096 62 F CA 0.000 57.950 58.000 -0.084 0.000 1.105 62 F CB 1.199 40.155 39.000 -0.073 0.000 1.189 62 F HN 0.423 nan 8.300 nan 0.000 0.515 63 E N 1.468 121.710 120.200 0.071 0.000 2.408 63 E HA 0.885 5.235 4.350 0.000 0.000 0.275 63 E C -1.916 174.640 176.600 -0.072 0.000 0.935 63 E CA -1.403 55.005 56.400 0.014 0.000 0.775 63 E CB 2.249 31.945 29.700 -0.006 0.000 1.277 63 E HN 0.641 nan 8.360 nan 0.000 0.455 64 A N 1.131 123.900 122.820 -0.084 0.000 2.587 64 A HA 0.585 4.905 4.320 0.000 0.000 0.293 64 A C -1.514 176.038 177.584 -0.053 0.000 1.087 64 A CA -0.730 51.173 52.037 -0.224 0.000 0.692 64 A CB 2.075 20.686 19.000 -0.648 0.000 1.291 64 A HN 0.706 nan 8.150 nan 0.000 0.407 65 E N 1.095 121.282 120.200 -0.022 0.000 2.182 65 E HA 0.470 4.820 4.350 0.000 0.000 0.258 65 E C -1.509 175.235 176.600 0.241 0.000 0.879 65 E CA -0.556 55.908 56.400 0.107 0.000 0.754 65 E CB 0.797 30.524 29.700 0.046 0.000 1.162 65 E HN 0.561 nan 8.360 nan 0.000 0.419 66 F N 4.134 124.163 119.950 0.132 0.000 2.504 66 F HA 0.251 4.778 4.527 0.000 0.000 0.369 66 F C -0.436 175.305 175.800 -0.099 0.000 1.082 66 F CA 0.038 57.997 58.000 -0.068 0.000 1.216 66 F CB 1.253 39.663 39.000 -0.983 0.000 1.108 66 F HN 0.262 nan 8.300 nan 0.000 0.554 67 S N 5.999 121.270 115.700 -0.715 0.000 2.718 67 S HA 0.256 4.726 4.470 0.000 0.000 0.294 67 S C 0.728 174.823 174.600 -0.840 0.000 1.157 67 S CA -0.812 56.955 58.200 -0.722 0.000 1.121 67 S CB 0.860 63.869 63.200 -0.318 0.000 1.015 67 S HN 0.872 nan 8.310 nan 0.000 0.479 68 K N 3.754 123.519 120.400 -1.058 0.000 2.032 68 K HA -0.094 4.226 4.320 0.000 0.000 0.209 68 K C 2.062 178.543 176.600 -0.199 0.000 1.048 68 K CA 2.692 58.714 56.287 -0.440 0.000 0.927 68 K CB -0.636 31.765 32.500 -0.166 0.000 0.712 68 K HN 0.634 nan 8.250 nan 0.000 0.441 69 S N -0.104 115.479 115.700 -0.195 0.000 2.382 69 S HA -0.140 4.330 4.470 0.000 0.000 0.228 69 S C 1.947 176.468 174.600 -0.132 0.000 1.027 69 S CA 1.452 59.578 58.200 -0.124 0.000 0.991 69 S CB -0.662 62.479 63.200 -0.099 0.000 0.823 69 S HN 0.451 nan 8.310 nan 0.000 0.469 70 N N 1.020 119.620 118.700 -0.167 0.000 2.422 70 N HA 0.094 4.834 4.740 0.000 0.000 0.181 70 N C -0.297 175.096 175.510 -0.194 0.000 1.080 70 N CA 0.621 53.584 53.050 -0.145 0.000 0.893 70 N CB -0.327 38.085 38.487 -0.124 0.000 0.973 70 N HN 0.320 nan 8.380 nan 0.000 0.456 71 S N -0.605 114.931 115.700 -0.274 0.000 3.628 71 S HA -0.150 4.320 4.470 0.000 0.000 0.373 71 S C -0.455 173.921 174.600 -0.373 0.000 0.968 71 S CA 0.715 58.580 58.200 -0.558 0.000 1.215 71 S CB -2.088 60.745 63.200 -0.611 0.000 0.912 71 S HN 0.699 nan 8.310 nan 0.000 0.495 72 S N -0.142 115.519 115.700 -0.065 0.000 2.618 72 S HA 0.875 5.345 4.470 0.000 0.000 0.277 72 S C -1.086 173.649 174.600 0.226 0.000 1.138 72 S CA -0.901 57.285 58.200 -0.025 0.000 0.844 72 S CB 1.974 64.901 63.200 -0.456 0.000 1.127 72 S HN 0.622 nan 8.310 nan 0.000 0.474 73 F N 1.537 121.505 119.950 0.029 0.000 2.706 73 F HA 0.380 4.907 4.527 0.000 0.000 0.365 73 F C -0.642 175.437 175.800 0.466 0.000 1.469 73 F CA -0.514 57.625 58.000 0.231 0.000 1.110 73 F CB 0.119 39.297 39.000 0.297 0.000 1.893 73 F HN 0.859 nan 8.300 nan 0.000 0.573 74 H N 2.183 121.377 119.070 0.207 0.000 2.886 74 H HA 0.301 4.857 4.556 0.000 0.000 0.329 74 H C -0.234 174.986 175.328 -0.181 0.000 1.044 74 H CA -0.424 55.675 56.048 0.086 0.000 1.456 74 H CB 1.302 31.088 29.762 0.039 0.000 1.464 74 H HN 0.374 nan 8.280 nan 0.000 0.573 75 L N 3.625 124.673 121.223 -0.291 0.000 2.375 75 L HA 0.337 4.678 4.340 0.000 0.000 0.271 75 L C -0.097 176.567 176.870 -0.343 0.000 1.107 75 L CA -0.173 54.268 54.840 -0.666 0.000 0.806 75 L CB 0.825 41.956 42.059 -1.547 0.000 1.146 75 L HN 0.667 nan 8.230 nan 0.000 0.447 76 R N 3.917 124.282 120.500 -0.225 0.000 2.621 76 R HA 0.496 4.836 4.340 0.000 0.000 0.284 76 R C -1.611 174.582 176.300 -0.178 0.000 0.998 76 R CA -0.856 55.144 56.100 -0.167 0.000 0.895 76 R CB 1.360 31.587 30.300 -0.123 0.000 1.195 76 R HN 0.701 nan 8.270 nan 0.000 0.450 77 K N 2.861 123.103 120.400 -0.264 0.000 2.376 77 K HA 0.442 4.762 4.320 0.000 0.000 0.257 77 K C 0.299 176.743 176.600 -0.259 0.000 0.939 77 K CA -0.214 55.821 56.287 -0.420 0.000 0.809 77 K CB 1.831 33.845 32.500 -0.810 0.000 1.121 77 K HN 0.722 nan 8.250 nan 0.000 0.425 78 A N 2.641 125.334 122.820 -0.211 0.000 1.865 78 A HA -0.076 4.245 4.320 0.000 0.000 0.217 78 A C 0.802 178.321 177.584 -0.107 0.000 1.191 78 A CA 1.649 53.607 52.037 -0.131 0.000 0.623 78 A CB -0.169 18.770 19.000 -0.101 0.000 0.826 78 A HN 0.515 nan 8.150 nan 0.000 0.444 79 S N -0.669 114.968 115.700 -0.105 0.000 2.779 79 S HA 0.474 4.944 4.470 0.000 0.000 0.293 79 S C -0.586 174.019 174.600 0.010 0.000 1.150 79 S CA -0.272 57.903 58.200 -0.041 0.000 1.057 79 S CB 0.923 64.122 63.200 -0.001 0.000 1.021 79 S HN 1.059 nan 8.310 nan 0.000 0.485 80 V N 3.989 123.900 119.914 -0.006 0.000 2.614 80 V HA 0.549 4.669 4.120 0.000 0.000 0.291 80 V C 0.237 176.435 176.094 0.173 0.000 1.049 80 V CA -0.125 62.197 62.300 0.036 0.000 1.038 80 V CB 0.142 31.964 31.823 -0.003 0.000 0.980 80 V HN 0.909 nan 8.190 nan 0.000 0.481 81 H N 2.995 122.053 119.070 -0.021 0.000 2.523 81 H HA 0.408 4.964 4.556 0.000 0.000 0.345 81 H C 0.801 176.150 175.328 0.036 0.000 1.261 81 H CA -0.631 55.420 56.048 0.005 0.000 1.343 81 H CB 1.662 31.432 29.762 0.012 0.000 1.650 81 H HN 0.605 nan 8.280 nan 0.000 0.591 82 R N 0.282 120.872 120.500 0.150 0.000 2.115 82 R HA -0.094 4.246 4.340 0.000 0.000 0.226 82 R C 1.895 178.275 176.300 0.133 0.000 1.100 82 R CA 1.268 57.431 56.100 0.105 0.000 0.980 82 R CB 0.011 30.345 30.300 0.056 0.000 0.875 82 R HN 0.575 nan 8.270 nan 0.000 0.445 83 S N -0.176 115.613 115.700 0.149 0.000 2.660 83 S HA -0.010 4.460 4.470 0.000 0.000 0.223 83 S C 0.479 175.216 174.600 0.229 0.000 0.963 83 S CA 0.504 58.778 58.200 0.123 0.000 0.932 83 S CB 0.161 63.394 63.200 0.054 0.000 0.775 83 S HN 0.198 nan 8.310 nan 0.000 0.531 84 D N 1.647 122.218 120.400 0.284 0.000 2.339 84 D HA 0.152 4.792 4.640 0.000 0.000 0.217 84 D C -0.134 176.432 176.300 0.442 0.000 1.050 84 D CA 0.181 54.437 54.000 0.426 0.000 0.856 84 D CB 0.118 41.128 40.800 0.348 0.000 0.922 84 D HN 0.290 nan 8.370 nan 0.000 0.518 85 S N 0.757 116.644 115.700 0.312 0.000 2.509 85 S HA 0.444 4.914 4.470 0.000 0.000 0.287 85 S C 0.311 175.081 174.600 0.284 0.000 1.248 85 S CA -0.120 58.235 58.200 0.258 0.000 1.089 85 S CB 0.547 63.849 63.200 0.170 0.000 0.900 85 S HN 0.358 nan 8.310 nan 0.000 0.496 86 A N 3.546 126.503 122.820 0.229 0.000 2.428 86 A HA 0.628 4.948 4.320 0.000 0.000 0.304 86 A C -1.575 175.990 177.584 -0.031 0.000 1.085 86 A CA -0.713 51.331 52.037 0.013 0.000 0.605 86 A CB 0.614 19.402 19.000 -0.353 0.000 1.393 86 A HN 0.508 nan 8.150 nan 0.000 0.541 87 V N 0.601 120.366 119.914 -0.249 0.000 2.459 87 V HA 0.579 4.700 4.120 0.000 0.000 0.295 87 V C -1.407 174.408 176.094 -0.465 0.000 1.029 87 V CA -0.261 61.893 62.300 -0.244 0.000 0.874 87 V CB 0.977 32.663 31.823 -0.227 0.000 0.985 87 V HN 0.656 nan 8.190 nan 0.000 0.438 88 Y N 4.051 124.178 120.300 -0.288 0.000 2.352 88 Y HA 0.683 5.234 4.550 0.001 0.000 0.339 88 Y C -0.428 175.415 175.900 -0.095 0.000 0.992 88 Y CA -0.815 57.252 58.100 -0.055 0.000 1.100 88 Y CB 1.671 40.169 38.460 0.062 0.000 1.192 88 Y HN 0.504 nan 8.280 nan 0.000 0.458 89 F N 1.784 122.009 119.950 0.458 0.000 2.482 89 F HA 0.470 4.997 4.527 0.000 0.000 0.331 89 F C -0.028 175.807 175.800 0.058 0.000 1.115 89 F CA -0.932 57.237 58.000 0.281 0.000 0.955 89 F CB 1.148 40.294 39.000 0.245 0.000 1.136 89 F HN 0.416 nan 8.300 nan 0.000 0.452 90 c N 3.314 121.780 118.600 -0.224 0.000 2.401 90 c HA 0.907 5.477 4.570 0.000 0.000 0.365 90 c C 0.006 174.042 174.090 -0.090 0.000 1.250 90 c CA -0.117 55.826 56.329 -0.645 0.000 2.131 90 c CB -0.794 41.264 42.510 -0.754 0.000 2.445 90 c HN 0.916 nan 8.230 nan 0.000 0.550 91 A N 4.294 127.070 122.820 -0.073 0.000 2.539 91 A HA 0.786 5.106 4.320 0.000 0.000 0.296 91 A C -1.236 176.327 177.584 -0.035 0.000 1.073 91 A CA -0.451 51.482 52.037 -0.172 0.000 0.700 91 A CB 1.576 20.219 19.000 -0.595 0.000 1.296 91 A HN 1.256 nan 8.150 nan 0.000 0.405 92 V N 0.962 120.786 119.914 -0.150 0.000 2.735 92 V HA 0.697 4.818 4.120 0.000 0.000 0.310 92 V C 0.537 176.486 176.094 -0.243 0.000 1.061 92 V CA 0.027 62.221 62.300 -0.177 0.000 0.913 92 V CB 1.975 33.619 31.823 -0.297 0.000 1.005 92 V HN 1.326 nan 8.190 nan 0.000 0.428 100 Q N 3.046 122.758 119.800 -0.147 0.000 2.436 100 Q HA -0.236 4.104 4.340 0.000 0.000 0.264 100 Q C 1.321 177.271 176.000 -0.083 0.000 1.093 100 Q CA 1.991 57.761 55.803 -0.055 0.000 0.994 100 Q CB -1.270 27.414 28.738 -0.091 0.000 1.434 100 Q HN 1.228 nan 8.270 nan 0.000 0.520 101 G N -1.562 107.153 108.800 -0.141 0.000 2.143 101 G HA2 -0.378 3.582 3.960 0.000 0.000 0.249 101 G HA3 -0.378 3.582 3.960 0.000 0.000 0.249 101 G C 0.635 175.460 174.900 -0.125 0.000 0.981 101 G CA 0.492 45.480 45.100 -0.188 0.000 0.665 101 G HN 0.431 nan 8.290 nan 0.000 0.528 102 R N -1.257 119.177 120.500 -0.111 0.000 2.195 102 R HA 0.393 4.733 4.340 0.000 0.000 0.197 102 R C 0.848 177.216 176.300 0.113 0.000 0.990 102 R CA 1.389 57.492 56.100 0.005 0.000 1.048 102 R CB 0.422 30.773 30.300 0.085 0.000 0.997 102 R HN 0.855 nan 8.270 nan 0.000 0.502 103 Y N -2.765 117.517 120.300 -0.030 0.000 2.814 103 Y HA 0.420 4.970 4.550 0.000 0.000 0.348 103 Y C -1.563 174.251 175.900 -0.144 0.000 1.245 103 Y CA -1.497 56.548 58.100 -0.092 0.000 1.086 103 Y CB 0.717 39.124 38.460 -0.088 0.000 1.373 103 Y HN -0.328 nan 8.280 nan 0.000 0.451 104 L N 1.997 123.193 121.223 -0.045 0.000 2.307 104 L HA 0.616 4.957 4.340 0.000 0.000 0.282 104 L C -0.465 176.263 176.870 -0.237 0.000 1.051 104 L CA -0.723 53.906 54.840 -0.352 0.000 0.804 104 L CB 1.849 43.452 42.059 -0.760 0.000 1.197 104 L HN 0.771 nan 8.230 nan 0.000 0.431 105 T N 2.677 117.052 114.554 -0.298 0.000 2.771 105 T HA 0.514 4.864 4.350 0.000 0.000 0.281 105 T C -0.466 174.034 174.700 -0.332 0.000 0.982 105 T CA -0.250 61.767 62.100 -0.139 0.000 0.978 105 T CB 0.503 69.379 68.868 0.013 0.000 0.930 105 T HN 0.087 nan 8.240 nan 0.000 0.447 106 F N 1.393 121.315 119.950 -0.048 0.000 2.425 106 F HA 0.601 5.128 4.527 0.001 0.000 0.331 106 F C 1.304 177.133 175.800 0.048 0.000 1.085 106 F CA -0.598 57.372 58.000 -0.051 0.000 1.028 106 F CB 0.985 39.863 39.000 -0.204 0.000 1.177 106 F HN 0.663 nan 8.300 nan 0.000 0.487 107 G N 0.097 109.075 108.800 0.297 0.000 2.653 107 G HA2 0.270 4.230 3.960 0.000 0.000 0.265 107 G HA3 0.270 4.230 3.960 0.000 0.000 0.265 107 G C 0.693 175.808 174.900 0.358 0.000 1.237 107 G CA -0.074 45.179 45.100 0.256 0.000 0.946 107 G HN 0.729 nan 8.290 nan 0.000 0.522 108 S N -1.280 114.571 115.700 0.251 0.000 2.522 108 S HA 0.368 4.838 4.470 0.000 0.000 0.227 108 S C 1.291 176.025 174.600 0.222 0.000 0.986 108 S CA 0.644 58.986 58.200 0.236 0.000 0.929 108 S CB -0.603 62.684 63.200 0.145 0.000 0.769 108 S HN 2.368 nan 8.310 nan 0.000 0.529 109 G N -0.333 108.530 108.800 0.105 0.000 2.705 109 G HA2 0.028 3.988 3.960 0.000 0.000 0.686 109 G HA3 0.028 3.988 3.960 0.000 0.000 0.686 109 G C -0.668 174.139 174.900 -0.155 0.000 1.285 109 G CA -0.523 44.343 45.100 -0.391 0.000 0.800 109 G HN 0.499 nan 8.290 nan 0.000 0.611 110 T N 1.747 116.215 114.554 -0.142 0.000 2.890 110 T HA 0.479 4.829 4.350 0.000 0.000 0.295 110 T C 0.257 174.967 174.700 0.015 0.000 0.993 110 T CA -0.606 61.494 62.100 -0.000 0.000 0.979 110 T CB 1.560 70.482 68.868 0.090 0.000 0.967 110 T HN 0.744 nan 8.240 nan 0.000 0.441 111 K N 2.872 123.279 120.400 0.011 0.000 2.350 111 K HA 0.458 4.778 4.320 0.000 0.000 0.279 111 K C -0.777 175.872 176.600 0.083 0.000 1.027 111 K CA -0.337 55.977 56.287 0.045 0.000 0.969 111 K CB 0.470 32.988 32.500 0.030 0.000 0.954 111 K HN 0.313 nan 8.250 nan 0.000 0.474 112 V N 6.293 126.292 119.914 0.142 0.000 2.384 112 V HA 0.324 4.444 4.120 0.000 0.000 0.287 112 V C -0.585 175.576 176.094 0.112 0.000 1.020 112 V CA -0.915 61.457 62.300 0.119 0.000 0.850 112 V CB 1.288 33.190 31.823 0.132 0.000 0.987 112 V HN 0.607 nan 8.190 nan 0.000 0.436 113 I N 5.556 126.168 120.570 0.070 0.000 2.339 113 I HA 0.375 4.545 4.170 0.000 0.000 0.290 113 I C -0.038 176.112 176.117 0.054 0.000 0.994 113 I CA -0.290 61.048 61.300 0.064 0.000 1.191 113 I CB 1.735 39.762 38.000 0.045 0.000 1.343 113 I HN 0.260 nan 8.210 nan 0.000 0.458 114 V N 7.384 127.338 119.914 0.067 0.000 2.334 114 V HA 0.308 4.428 4.120 0.000 0.000 0.267 114 V C 0.230 176.347 176.094 0.038 0.000 1.040 114 V CA -0.619 61.714 62.300 0.054 0.000 0.866 114 V CB 0.749 32.618 31.823 0.077 0.000 1.019 114 V HN 0.458 nan 8.190 nan 0.000 0.468 115 L N 9.054 130.291 121.223 0.023 0.000 2.315 115 L HA 0.349 4.689 4.340 0.000 0.000 0.283 115 L C -1.739 175.136 176.870 0.008 0.000 1.089 115 L CA -1.296 53.553 54.840 0.014 0.000 0.833 115 L CB 0.886 42.949 42.059 0.008 0.000 1.170 115 L HN 0.434 nan 8.230 nan 0.000 0.442 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 116 P CB 0.000 31.700 31.700 0.000 0.000 0.726