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 1i4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDALEDRLY VKAAYVDEGP AXXXVLPRAR 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 2.049 122.201 120.200 -0.081 0.000 1.999 2 E HA 0.292 4.642 4.350 -0.000 0.000 0.194 2 E C 0.448 176.875 176.600 -0.288 0.000 0.995 2 E CA 1.864 58.189 56.400 -0.124 0.000 0.825 2 E CB 0.327 29.952 29.700 -0.125 0.000 0.777 2 E HN 0.691 nan 8.360 nan 0.000 0.459 3 A N 0.297 122.917 122.820 -0.333 0.000 2.311 3 A HA 0.524 4.844 4.320 -0.000 0.000 0.306 3 A C -0.691 176.775 177.584 -0.198 0.000 1.189 3 A CA -0.549 51.251 52.037 -0.395 0.000 0.791 3 A CB 0.740 19.470 19.000 -0.450 0.000 1.172 3 A HN 0.064 nan 8.150 nan 0.000 0.481 4 K N 2.067 122.390 120.400 -0.129 0.000 2.316 4 K HA 0.810 5.130 4.320 -0.000 0.000 0.251 4 K C -0.809 175.744 176.600 -0.080 0.000 0.934 4 K CA -0.426 55.802 56.287 -0.098 0.000 0.802 4 K CB 1.889 34.348 32.500 -0.068 0.000 1.171 4 K HN 0.920 nan 8.250 nan 0.000 0.426 5 A N 4.210 126.972 122.820 -0.096 0.000 2.498 5 A HA 0.763 5.083 4.320 -0.000 0.000 0.298 5 A C -1.274 176.246 177.584 -0.106 0.000 1.075 5 A CA -0.890 51.098 52.037 -0.082 0.000 0.714 5 A CB 0.901 19.857 19.000 -0.073 0.000 1.299 5 A HN 0.693 nan 8.150 nan 0.000 0.407 6 I N 0.359 120.874 120.570 -0.092 0.000 2.769 6 I HA 0.654 4.824 4.170 -0.000 0.000 0.298 6 I C 0.048 176.115 176.117 -0.082 0.000 1.128 6 I CA -0.740 60.495 61.300 -0.109 0.000 1.031 6 I CB 2.442 40.368 38.000 -0.123 0.000 1.235 6 I HN 0.753 nan 8.210 nan 0.000 0.423 7 A N 5.516 128.290 122.820 -0.076 0.000 2.319 7 A HA 0.803 5.123 4.320 -0.000 0.000 0.310 7 A C -0.598 176.951 177.584 -0.058 0.000 1.152 7 A CA -0.602 51.410 52.037 -0.042 0.000 0.783 7 A CB 0.886 19.881 19.000 -0.008 0.000 1.184 7 A HN 0.761 nan 8.150 nan 0.000 0.474 8 R N 0.987 121.436 120.500 -0.085 0.000 2.720 8 R HA 0.524 4.864 4.340 -0.000 0.000 0.272 8 R C -1.001 175.243 176.300 -0.093 0.000 0.991 8 R CA -0.771 55.221 56.100 -0.181 0.000 1.010 8 R CB 0.728 30.655 30.300 -0.621 0.000 1.141 8 R HN 0.708 nan 8.270 nan 0.000 0.494 9 Y N -1.837 118.600 120.300 0.228 0.000 3.389 9 Y HA -0.204 4.346 4.550 -0.001 0.000 0.213 9 Y C -0.313 175.530 175.900 -0.095 0.000 1.272 9 Y CA -0.299 57.816 58.100 0.025 0.000 1.444 9 Y CB -2.223 36.264 38.460 0.044 0.000 1.445 9 Y HN 0.229 nan 8.280 nan 0.000 0.583 10 V N 1.399 121.251 119.914 -0.103 0.000 2.455 10 V HA 0.094 4.213 4.120 -0.000 0.000 0.273 10 V C 1.330 177.266 176.094 -0.263 0.000 1.045 10 V CA -0.462 61.649 62.300 -0.315 0.000 0.976 10 V CB 1.242 32.813 31.823 -0.421 0.000 0.993 10 V HN 0.317 nan 8.190 nan 0.000 0.475 11 R N 5.270 125.609 120.500 -0.267 0.000 4.902 11 R HA 0.376 4.716 4.340 -0.000 0.000 0.201 11 R C -0.581 175.643 176.300 -0.126 0.000 2.020 11 R CA 0.179 56.192 56.100 -0.144 0.000 1.674 11 R CB -0.376 29.878 30.300 -0.077 0.000 1.349 11 R HN 0.590 nan 8.270 nan 0.000 0.813 12 I N -0.597 119.887 120.570 -0.143 0.000 2.647 12 I HA 0.094 4.264 4.170 -0.000 0.000 0.295 12 I C 0.228 176.308 176.117 -0.062 0.000 1.078 12 I CA -0.932 60.324 61.300 -0.073 0.000 1.048 12 I CB 2.200 40.172 38.000 -0.046 0.000 1.239 12 I HN 0.035 nan 8.210 nan 0.000 0.421 13 S N 5.764 121.445 115.700 -0.032 0.000 2.546 13 S HA 0.123 4.593 4.470 -0.000 0.000 0.290 13 S C -1.586 172.997 174.600 -0.027 0.000 1.290 13 S CA -0.684 57.499 58.200 -0.029 0.000 1.069 13 S CB 0.772 63.965 63.200 -0.012 0.000 0.846 13 S HN 0.365 nan 8.310 nan 0.000 0.495 14 P HA -0.176 nan 4.420 nan 0.000 0.216 14 P C 1.727 179.024 177.300 -0.005 0.000 1.154 14 P CA 0.943 64.027 63.100 -0.027 0.000 0.865 14 P CB 0.027 31.708 31.700 -0.031 0.000 0.789 15 R N 0.483 120.982 120.500 -0.002 0.000 2.091 15 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 15 R C 1.874 178.182 176.300 0.013 0.000 1.136 15 R CA 1.795 57.898 56.100 0.006 0.000 0.959 15 R CB -0.374 29.928 30.300 0.005 0.000 0.856 15 R HN 0.197 nan 8.270 nan 0.000 0.437 16 K N -0.376 120.032 120.400 0.013 0.000 2.062 16 K HA -0.034 4.285 4.320 -0.000 0.000 0.205 16 K C 2.024 178.643 176.600 0.031 0.000 1.051 16 K CA 1.235 57.536 56.287 0.023 0.000 0.941 16 K CB 0.026 32.542 32.500 0.027 0.000 0.719 16 K HN 0.011 nan 8.250 nan 0.000 0.440 17 V N 1.425 121.355 119.914 0.026 0.000 2.626 17 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 17 V C 2.090 178.203 176.094 0.031 0.000 1.067 17 V CA 1.441 63.761 62.300 0.034 0.000 1.081 17 V CB -0.494 31.339 31.823 0.017 0.000 0.686 17 V HN 0.255 nan 8.190 nan 0.000 0.468 18 R N -0.249 120.267 120.500 0.026 0.000 2.120 18 R HA -0.078 4.261 4.340 -0.000 0.000 0.234 18 R C 2.199 178.518 176.300 0.032 0.000 1.123 18 R CA 1.225 57.343 56.100 0.031 0.000 0.975 18 R CB -0.348 29.970 30.300 0.030 0.000 0.866 18 R HN 0.441 nan 8.270 nan 0.000 0.446 19 L N 0.065 121.306 121.223 0.031 0.000 2.191 19 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 19 L C 2.113 179.004 176.870 0.035 0.000 1.103 19 L CA 0.763 55.622 54.840 0.031 0.000 0.769 19 L CB -0.265 41.812 42.059 0.030 0.000 0.908 19 L HN 0.041 nan 8.230 nan 0.000 0.438 20 V N -0.637 119.300 119.914 0.038 0.000 2.379 20 V HA -0.150 3.970 4.120 -0.000 0.000 0.243 20 V C 2.460 178.573 176.094 0.032 0.000 1.035 20 V CA 1.366 63.689 62.300 0.039 0.000 1.035 20 V CB -0.102 31.750 31.823 0.047 0.000 0.673 20 V HN 0.381 nan 8.190 nan 0.000 0.457 21 V N -1.457 118.474 119.914 0.028 0.000 2.594 21 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 21 V C 2.018 178.129 176.094 0.030 0.000 1.069 21 V CA 2.141 64.453 62.300 0.021 0.000 1.082 21 V CB -0.940 30.892 31.823 0.016 0.000 0.680 21 V HN 0.429 nan 8.190 nan 0.000 0.469 22 D N 0.842 121.263 120.400 0.035 0.000 2.218 22 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 22 D C 2.094 178.415 176.300 0.034 0.000 0.976 22 D CA 1.519 55.541 54.000 0.036 0.000 0.853 22 D CB -0.165 40.655 40.800 0.033 0.000 0.939 22 D HN 0.487 nan 8.370 nan 0.000 0.481 23 L N 0.622 121.865 121.223 0.033 0.000 2.141 23 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 23 L C 2.376 179.268 176.870 0.036 0.000 1.094 23 L CA 0.725 55.586 54.840 0.034 0.000 0.763 23 L CB -0.312 41.769 42.059 0.036 0.000 0.908 23 L HN 0.112 nan 8.230 nan 0.000 0.437 24 I N -3.507 117.082 120.570 0.032 0.000 3.941 24 I HA 0.095 4.265 4.170 -0.000 0.000 0.321 24 I C 1.342 177.481 176.117 0.037 0.000 1.284 24 I CA -0.333 60.986 61.300 0.032 0.000 1.226 24 I CB -0.026 37.985 38.000 0.019 0.000 1.045 24 I HN -0.008 nan 8.210 nan 0.000 0.420 25 R N 2.329 122.851 120.500 0.038 0.000 2.538 25 R HA 0.170 4.509 4.340 -0.000 0.000 0.282 25 R C 1.270 177.615 176.300 0.075 0.000 1.009 25 R CA 1.484 57.612 56.100 0.047 0.000 1.063 25 R CB 0.173 30.504 30.300 0.051 0.000 0.945 25 R HN 0.617 nan 8.270 nan 0.000 0.414 26 G N 2.931 111.796 108.800 0.109 0.000 2.205 26 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.261 26 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.261 26 G C -0.147 174.880 174.900 0.212 0.000 0.980 26 G CA 0.262 45.483 45.100 0.201 0.000 0.632 26 G HN 0.500 nan 8.290 nan 0.000 0.533 27 K N 1.336 121.822 120.400 0.142 0.000 2.098 27 K HA 0.557 4.877 4.320 -0.000 0.000 0.257 27 K C 1.123 177.814 176.600 0.151 0.000 0.999 27 K CA 0.251 56.608 56.287 0.116 0.000 0.924 27 K CB 1.168 33.711 32.500 0.072 0.000 1.028 27 K HN 0.623 nan 8.250 nan 0.000 0.466 28 S N 0.514 116.283 115.700 0.115 0.000 2.584 28 S HA 0.004 4.474 4.470 -0.000 0.000 0.270 28 S C 1.312 175.964 174.600 0.086 0.000 1.346 28 S CA -0.565 57.706 58.200 0.119 0.000 1.018 28 S CB 0.450 63.692 63.200 0.071 0.000 0.899 28 S HN 0.555 nan 8.310 nan 0.000 0.542 29 L N 1.209 122.476 121.223 0.074 0.000 2.042 29 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 29 L C 2.374 179.264 176.870 0.033 0.000 1.076 29 L CA 1.952 56.816 54.840 0.040 0.000 0.749 29 L CB -1.172 40.903 42.059 0.027 0.000 0.893 29 L HN 0.913 nan 8.230 nan 0.000 0.432 30 E N -0.663 119.558 120.200 0.036 0.000 2.110 30 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 30 E C 2.076 178.700 176.600 0.040 0.000 0.988 30 E CA 1.342 57.762 56.400 0.033 0.000 0.804 30 E CB -0.105 29.613 29.700 0.031 0.000 0.745 30 E HN 0.654 nan 8.360 nan 0.000 0.458 31 E N 0.438 120.664 120.200 0.043 0.000 2.107 31 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 31 E C 1.998 178.628 176.600 0.050 0.000 0.982 31 E CA 0.769 57.197 56.400 0.046 0.000 0.809 31 E CB 0.006 29.731 29.700 0.042 0.000 0.756 31 E HN 0.220 nan 8.360 nan 0.000 0.459 32 A N 1.098 123.945 122.820 0.044 0.000 1.933 32 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 32 A C 2.104 179.708 177.584 0.035 0.000 1.175 32 A CA 1.334 53.394 52.037 0.037 0.000 0.628 32 A CB -0.396 18.619 19.000 0.025 0.000 0.814 32 A HN 0.150 nan 8.150 nan 0.000 0.444 33 R N -0.373 120.145 120.500 0.031 0.000 2.081 33 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 33 R C 1.836 178.165 176.300 0.047 0.000 1.131 33 R CA 1.578 57.693 56.100 0.025 0.000 0.960 33 R CB -0.309 30.002 30.300 0.019 0.000 0.856 33 R HN 0.500 nan 8.270 nan 0.000 0.436 34 N N 0.577 119.326 118.700 0.082 0.000 2.188 34 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 34 N C 1.787 177.422 175.510 0.208 0.000 1.018 34 N CA 1.045 54.192 53.050 0.162 0.000 0.858 34 N CB -0.097 38.489 38.487 0.164 0.000 0.989 34 N HN 0.208 nan 8.380 nan 0.000 0.426 35 I N 0.778 121.424 120.570 0.127 0.000 2.179 35 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 35 I C 1.902 178.082 176.117 0.106 0.000 1.088 35 I CA 0.916 62.286 61.300 0.117 0.000 1.357 35 I CB -0.159 37.883 38.000 0.070 0.000 1.051 35 I HN 0.071 nan 8.210 nan 0.000 0.409 36 L N -0.000 121.261 121.223 0.063 0.000 2.141 36 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 36 L C 2.720 179.595 176.870 0.009 0.000 1.094 36 L CA 0.980 55.840 54.840 0.033 0.000 0.763 36 L CB -0.551 41.514 42.059 0.009 0.000 0.908 36 L HN 0.223 nan 8.230 nan 0.000 0.437 37 R N -0.438 120.051 120.500 -0.017 0.000 2.092 37 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 37 R C 1.872 178.021 176.300 -0.252 0.000 1.119 37 R CA 1.534 57.542 56.100 -0.154 0.000 0.970 37 R CB -0.061 30.098 30.300 -0.235 0.000 0.864 37 R HN 0.288 nan 8.270 nan 0.000 0.440 38 Y N -0.380 119.926 120.300 0.010 0.000 2.482 38 Y HA 0.115 4.665 4.550 -0.000 0.000 0.270 38 Y C 0.781 176.688 175.900 0.011 0.000 1.152 38 Y CA 0.341 58.447 58.100 0.010 0.000 1.292 38 Y CB 0.478 38.943 38.460 0.009 0.000 1.070 38 Y HN -0.093 nan 8.280 nan 0.000 0.528 39 T N 1.345 115.972 114.554 0.123 0.000 2.869 39 T HA 0.110 4.460 4.350 -0.000 0.000 0.295 39 T C 0.416 175.150 174.700 0.056 0.000 0.987 39 T CA -0.373 61.779 62.100 0.086 0.000 1.109 39 T CB 0.189 69.098 68.868 0.068 0.000 0.932 39 T HN 0.216 nan 8.240 nan 0.000 0.518 40 N N 4.814 123.546 118.700 0.053 0.000 2.761 40 N HA 0.209 4.949 4.740 -0.000 0.000 0.317 40 N C -0.739 174.793 175.510 0.038 0.000 1.546 40 N CA -0.178 52.895 53.050 0.038 0.000 1.015 40 N CB 0.642 39.151 38.487 0.038 0.000 1.343 40 N HN 0.528 nan 8.380 nan 0.000 0.504 41 K N 0.554 120.979 120.400 0.043 0.000 2.259 41 K HA 0.402 4.722 4.320 -0.000 0.000 0.252 41 K C 0.156 176.791 176.600 0.059 0.000 0.936 41 K CA -0.657 55.658 56.287 0.047 0.000 0.810 41 K CB 2.375 34.904 32.500 0.048 0.000 1.143 41 K HN -0.028 nan 8.250 nan 0.000 0.427 42 R N 0.285 120.824 120.500 0.065 0.000 2.537 42 R HA 0.083 4.423 4.340 -0.000 0.000 0.280 42 R C 0.851 177.228 176.300 0.128 0.000 1.058 42 R CA 1.343 57.500 56.100 0.093 0.000 1.057 42 R CB 0.417 30.769 30.300 0.087 0.000 0.973 42 R HN 1.031 nan 8.270 nan 0.000 0.438 43 G N 1.102 110.024 108.800 0.204 0.000 2.232 43 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.226 43 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.226 43 G C 0.936 175.958 174.900 0.204 0.000 0.996 43 G CA 0.249 45.519 45.100 0.284 0.000 0.626 43 G HN 0.696 nan 8.290 nan 0.000 0.509 44 A N -0.148 122.744 122.820 0.118 0.000 1.917 44 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 44 A C 1.967 179.570 177.584 0.032 0.000 1.182 44 A CA 2.400 54.476 52.037 0.066 0.000 0.633 44 A CB -0.618 18.412 19.000 0.049 0.000 0.819 44 A HN 1.390 nan 8.150 nan 0.000 0.448 45 Y N -0.470 119.749 120.300 -0.134 0.000 2.181 45 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 45 Y C 1.840 177.562 175.900 -0.297 0.000 1.146 45 Y CA 1.859 59.791 58.100 -0.279 0.000 1.164 45 Y CB -0.487 37.685 38.460 -0.479 0.000 0.982 45 Y HN 0.270 nan 8.280 nan 0.000 0.515 46 F N -1.080 118.805 119.950 -0.108 0.000 2.206 46 F HA -0.144 4.382 4.527 -0.000 0.000 0.298 46 F C 2.387 178.077 175.800 -0.184 0.000 1.090 46 F CA 1.302 59.187 58.000 -0.192 0.000 1.323 46 F CB -1.038 37.947 39.000 -0.025 0.000 1.028 46 F HN -0.125 nan 8.300 nan 0.000 0.492 47 V N -0.067 119.870 119.914 0.039 0.000 2.358 47 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 47 V C 2.589 178.635 176.094 -0.080 0.000 1.047 47 V CA 1.661 63.953 62.300 -0.012 0.000 1.035 47 V CB -1.344 30.483 31.823 0.008 0.000 0.658 47 V HN 0.344 nan 8.190 nan 0.000 0.452 48 A N -0.232 122.511 122.820 -0.128 0.000 1.933 48 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 48 A C 2.365 179.835 177.584 -0.190 0.000 1.175 48 A CA 2.140 54.091 52.037 -0.143 0.000 0.628 48 A CB -0.467 18.447 19.000 -0.143 0.000 0.814 48 A HN 0.505 nan 8.150 nan 0.000 0.444 49 K N -0.162 120.053 120.400 -0.309 0.000 2.057 49 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 49 K C 1.814 178.328 176.600 -0.143 0.000 1.050 49 K CA 1.631 57.753 56.287 -0.276 0.000 0.935 49 K CB -0.246 32.020 32.500 -0.390 0.000 0.715 49 K HN 0.261 nan 8.250 nan 0.000 0.439 50 V N 1.813 121.660 119.914 -0.111 0.000 2.427 50 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 50 V C 2.318 178.361 176.094 -0.085 0.000 1.051 50 V CA 1.376 63.626 62.300 -0.082 0.000 1.048 50 V CB -0.437 31.341 31.823 -0.076 0.000 0.666 50 V HN 0.345 nan 8.190 nan 0.000 0.456 51 L N 0.229 121.401 121.223 -0.086 0.000 2.046 51 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 51 L C 2.436 179.266 176.870 -0.066 0.000 1.077 51 L CA 1.936 56.731 54.840 -0.074 0.000 0.747 51 L CB -0.722 41.300 42.059 -0.063 0.000 0.896 51 L HN 0.255 nan 8.230 nan 0.000 0.432 52 E N -0.910 119.249 120.200 -0.069 0.000 2.152 52 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 52 E C 2.334 178.906 176.600 -0.047 0.000 0.983 52 E CA 1.120 57.487 56.400 -0.055 0.000 0.818 52 E CB -0.296 29.369 29.700 -0.059 0.000 0.758 52 E HN 0.565 nan 8.360 nan 0.000 0.467 53 S N 0.496 116.163 115.700 -0.054 0.000 2.368 53 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 53 S C 2.059 176.635 174.600 -0.040 0.000 1.029 53 S CA 1.125 59.300 58.200 -0.040 0.000 0.988 53 S CB 0.002 63.178 63.200 -0.041 0.000 0.838 53 S HN 0.277 nan 8.310 nan 0.000 0.462 54 A N 1.350 124.136 122.820 -0.057 0.000 1.898 54 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 54 A C 2.458 180.004 177.584 -0.063 0.000 1.181 54 A CA 1.786 53.781 52.037 -0.070 0.000 0.620 54 A CB -1.354 17.590 19.000 -0.093 0.000 0.819 54 A HN 0.745 nan 8.150 nan 0.000 0.442 55 A N -0.070 122.720 122.820 -0.051 0.000 1.902 55 A HA 0.163 4.482 4.320 -0.000 0.000 0.217 55 A C 2.515 180.088 177.584 -0.018 0.000 1.181 55 A CA 2.093 54.108 52.037 -0.036 0.000 0.623 55 A CB -1.050 17.934 19.000 -0.028 0.000 0.818 55 A HN 1.056 nan 8.150 nan 0.000 0.443 56 A N 0.349 123.161 122.820 -0.014 0.000 1.902 56 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 56 A C 1.986 179.582 177.584 0.020 0.000 1.181 56 A CA 2.229 54.267 52.037 0.002 0.000 0.623 56 A CB -0.750 18.249 19.000 -0.001 0.000 0.818 56 A HN 0.623 nan 8.150 nan 0.000 0.443 57 N N 0.249 118.962 118.700 0.021 0.000 2.142 57 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 57 N C 1.714 177.302 175.510 0.130 0.000 1.023 57 N CA 1.947 55.041 53.050 0.073 0.000 0.852 57 N CB -0.405 38.117 38.487 0.058 0.000 0.998 57 N HN 0.344 nan 8.380 nan 0.000 0.424 58 A N -0.088 122.740 122.820 0.013 0.000 1.877 58 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 58 A C 2.412 180.035 177.584 0.066 0.000 1.186 58 A CA 1.786 53.809 52.037 -0.023 0.000 0.620 58 A CB -0.836 18.113 19.000 -0.086 0.000 0.822 58 A HN 0.180 nan 8.150 nan 0.000 0.443 59 V N 0.610 120.549 119.914 0.041 0.000 2.407 59 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 59 V C 2.095 178.216 176.094 0.045 0.000 1.041 59 V CA 1.870 64.193 62.300 0.039 0.000 1.040 59 V CB -0.820 31.015 31.823 0.020 0.000 0.671 59 V HN 0.534 nan 8.190 nan 0.000 0.455 60 N N 0.613 119.340 118.700 0.046 0.000 2.250 60 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 60 N C 1.492 177.022 175.510 0.033 0.000 1.017 60 N CA 1.096 54.166 53.050 0.034 0.000 0.866 60 N CB -0.226 38.276 38.487 0.026 0.000 0.985 60 N HN 0.481 nan 8.380 nan 0.000 0.429 61 N N -0.227 118.510 118.700 0.062 0.000 2.545 61 N HA 0.010 4.750 4.740 -0.000 0.000 0.190 61 N C 0.737 176.217 175.510 -0.050 0.000 1.043 61 N CA 0.503 53.554 53.050 0.002 0.000 0.879 61 N CB -0.241 38.240 38.487 -0.010 0.000 1.210 61 N HN 0.305 nan 8.380 nan 0.000 0.437 62 H N 1.018 120.084 119.070 -0.005 0.000 2.539 62 H HA 0.128 4.685 4.556 0.000 0.000 0.267 62 H C -0.427 174.900 175.328 -0.002 0.000 0.982 62 H CA -0.002 56.043 56.048 -0.004 0.000 1.146 62 H CB 0.024 29.783 29.762 -0.005 0.000 1.382 62 H HN 0.028 nan 8.280 nan 0.000 0.577 63 D N -0.744 119.711 120.400 0.093 0.000 2.811 63 D HA -0.198 4.442 4.640 -0.000 0.000 0.231 63 D C 0.013 176.348 176.300 0.058 0.000 1.157 63 D CA 0.885 54.918 54.000 0.054 0.000 0.716 63 D CB -1.244 39.574 40.800 0.031 0.000 1.077 63 D HN 0.573 nan 8.370 nan 0.000 0.428 64 A N -0.221 122.641 122.820 0.071 0.000 2.286 64 A HA 0.664 4.984 4.320 -0.000 0.000 0.286 64 A C 0.288 177.890 177.584 0.030 0.000 1.097 64 A CA -0.504 51.561 52.037 0.046 0.000 0.821 64 A CB 0.727 19.747 19.000 0.034 0.000 1.076 64 A HN 0.244 nan 8.150 nan 0.000 0.490 65 L N 1.407 122.643 121.223 0.022 0.000 2.265 65 L HA 0.206 4.546 4.340 -0.000 0.000 0.288 65 L C 1.456 178.337 176.870 0.018 0.000 1.058 65 L CA -0.134 54.716 54.840 0.017 0.000 0.809 65 L CB 1.141 43.207 42.059 0.010 0.000 1.179 65 L HN 1.101 nan 8.230 nan 0.000 0.429 66 E N 1.702 121.912 120.200 0.016 0.000 2.130 66 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 66 E C 0.887 177.500 176.600 0.021 0.000 0.998 66 E CA 1.528 57.938 56.400 0.016 0.000 0.806 66 E CB 0.316 30.023 29.700 0.012 0.000 0.738 66 E HN 0.678 nan 8.360 nan 0.000 0.459 67 D N -0.472 119.938 120.400 0.017 0.000 2.350 67 D HA -0.090 4.550 4.640 -0.000 0.000 0.216 67 D C 1.361 177.673 176.300 0.021 0.000 0.968 67 D CA 0.702 54.712 54.000 0.017 0.000 0.894 67 D CB 0.081 40.887 40.800 0.009 0.000 0.909 67 D HN 0.231 nan 8.370 nan 0.000 0.520 68 R N -0.313 120.203 120.500 0.027 0.000 2.397 68 R HA 0.240 4.580 4.340 -0.000 0.000 0.241 68 R C 0.571 176.926 176.300 0.093 0.000 0.914 68 R CA -0.198 55.923 56.100 0.035 0.000 1.071 68 R CB 0.880 31.187 30.300 0.013 0.000 1.116 68 R HN 0.059 nan 8.270 nan 0.000 0.524 69 L N 2.105 123.381 121.223 0.089 0.000 2.426 69 L HA 0.152 4.492 4.340 -0.000 0.000 0.271 69 L C -0.321 176.666 176.870 0.195 0.000 1.169 69 L CA -0.225 54.684 54.840 0.115 0.000 0.836 69 L CB 0.154 42.236 42.059 0.039 0.000 1.112 69 L HN 0.069 nan 8.230 nan 0.000 0.465 70 Y N 0.384 120.680 120.300 -0.007 0.000 2.597 70 Y HA 0.561 5.111 4.550 0.000 0.000 0.340 70 Y C -0.857 175.040 175.900 -0.005 0.000 1.097 70 Y CA -1.585 56.514 58.100 -0.001 0.000 1.037 70 Y CB 0.950 39.417 38.460 0.011 0.000 1.305 70 Y HN 0.082 nan 8.280 nan 0.000 0.463 71 V N 4.603 124.455 119.914 -0.104 0.000 2.352 71 V HA 0.131 4.251 4.120 -0.000 0.000 0.253 71 V C 0.890 176.783 176.094 -0.336 0.000 1.083 71 V CA -0.221 61.956 62.300 -0.204 0.000 0.993 71 V CB -0.019 31.770 31.823 -0.056 0.000 1.111 71 V HN 0.896 nan 8.190 nan 0.000 0.490 72 K N 3.184 123.233 120.400 -0.585 0.000 2.097 72 K HA 0.173 4.493 4.320 -0.000 0.000 0.205 72 K C 0.741 177.265 176.600 -0.126 0.000 1.050 72 K CA 1.349 57.364 56.287 -0.454 0.000 0.938 72 K CB 0.240 32.493 32.500 -0.412 0.000 0.718 72 K HN 0.714 nan 8.250 nan 0.000 0.442 73 A N 0.222 122.988 122.820 -0.091 0.000 2.594 73 A HA 0.720 5.040 4.320 -0.000 0.000 0.295 73 A C -1.791 175.794 177.584 0.000 0.000 1.071 73 A CA -0.525 51.533 52.037 0.035 0.000 0.685 73 A CB 2.024 21.107 19.000 0.139 0.000 1.285 73 A HN 0.084 nan 8.150 nan 0.000 0.405 74 A N 0.975 123.833 122.820 0.064 0.000 2.480 74 A HA 0.771 5.091 4.320 -0.000 0.000 0.289 74 A C -1.121 176.499 177.584 0.060 0.000 1.044 74 A CA -0.328 51.673 52.037 -0.061 0.000 0.761 74 A CB 0.391 19.366 19.000 -0.043 0.000 1.289 74 A HN 2.107 nan 8.150 nan 0.000 0.401 75 Y N -0.825 119.466 120.300 -0.016 0.000 2.670 75 Y HA 0.826 5.376 4.550 -0.000 0.000 0.334 75 Y C -1.064 174.833 175.900 -0.006 0.000 1.185 75 Y CA -1.657 56.437 58.100 -0.009 0.000 1.053 75 Y CB 1.134 39.588 38.460 -0.010 0.000 1.298 75 Y HN 0.453 nan 8.280 nan 0.000 0.459 76 V N 1.899 121.935 119.914 0.203 0.000 2.588 76 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 76 V C -1.091 175.087 176.094 0.140 0.000 1.042 76 V CA -0.695 61.668 62.300 0.105 0.000 0.877 76 V CB 1.651 33.499 31.823 0.042 0.000 0.996 76 V HN 0.795 nan 8.190 nan 0.000 0.425 77 D N 2.220 122.694 120.400 0.123 0.000 2.269 77 D HA 0.407 5.046 4.640 -0.000 0.000 0.244 77 D C -0.283 176.014 176.300 -0.005 0.000 0.992 77 D CA -0.538 53.527 54.000 0.110 0.000 0.894 77 D CB 2.114 43.033 40.800 0.197 0.000 1.248 77 D HN 0.563 nan 8.370 nan 0.000 0.468 78 E N 0.142 120.333 120.200 -0.016 0.000 2.316 78 E HA 0.445 4.794 4.350 -0.000 0.000 0.275 78 E C 0.317 176.811 176.600 -0.178 0.000 1.029 78 E CA -0.328 56.019 56.400 -0.088 0.000 0.871 78 E CB 1.181 30.860 29.700 -0.034 0.000 1.022 78 E HN 0.420 nan 8.360 nan 0.000 0.418 79 G N 3.397 111.993 108.800 -0.340 0.000 2.795 79 G HA2 0.402 4.361 3.960 -0.000 0.000 0.267 79 G HA3 0.402 4.361 3.960 -0.000 0.000 0.267 79 G C -2.524 172.331 174.900 -0.075 0.000 1.362 79 G CA -1.345 43.511 45.100 -0.407 0.000 1.048 79 G HN 0.292 nan 8.290 nan 0.000 0.547 80 P HA 0.290 nan 4.420 nan 0.000 0.268 80 P C -0.001 177.312 177.300 0.020 0.000 1.208 80 P CA 0.138 63.282 63.100 0.072 0.000 0.777 80 P CB 0.718 32.493 31.700 0.125 0.000 0.875 86 L N 5.075 126.294 121.223 -0.006 0.000 2.456 86 L HA 0.426 4.766 4.340 -0.000 0.000 0.257 86 L C -1.106 175.761 176.870 -0.004 0.000 1.162 86 L CA -1.493 53.344 54.840 -0.005 0.000 0.808 86 L CB 0.782 42.838 42.059 -0.005 0.000 1.136 86 L HN 0.431 nan 8.230 nan 0.000 0.466 87 P HA -0.024 nan 4.420 nan 0.000 0.222 87 P C -0.250 177.048 177.300 -0.002 0.000 1.147 87 P CA 1.144 64.243 63.100 -0.002 0.000 0.790 87 P CB 0.398 32.097 31.700 -0.002 0.000 0.780 88 R N -2.821 117.678 120.500 -0.003 0.000 2.707 88 R HA 0.604 4.944 4.340 -0.000 0.000 0.272 88 R C 0.537 176.834 176.300 -0.004 0.000 1.011 88 R CA -0.278 55.820 56.100 -0.003 0.000 0.893 88 R CB 0.774 31.073 30.300 -0.003 0.000 1.233 88 R HN -0.272 nan 8.270 nan 0.000 0.464 89 A N 1.246 124.063 122.820 -0.005 0.000 2.016 89 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 89 A C 0.481 178.061 177.584 -0.006 0.000 1.162 89 A CA 1.246 53.279 52.037 -0.006 0.000 0.662 89 A CB 0.098 19.094 19.000 -0.006 0.000 0.812 89 A HN 0.274 nan 8.150 nan 0.000 0.450 90 R N -2.235 118.262 120.500 -0.005 0.000 2.808 90 R HA 0.560 4.900 4.340 -0.000 0.000 0.272 90 R C 0.101 176.399 176.300 -0.003 0.000 0.995 90 R CA 0.338 56.435 56.100 -0.004 0.000 0.917 90 R CB 1.036 31.334 30.300 -0.004 0.000 1.217 90 R HN 0.918 nan 8.270 nan 0.000 0.471 91 G N 1.245 110.043 108.800 -0.003 0.000 2.756 91 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.678 91 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.678 91 G C -0.710 174.188 174.900 -0.002 0.000 1.349 91 G CA -0.351 44.748 45.100 -0.002 0.000 0.847 91 G HN 0.670 nan 8.290 nan 0.000 0.548 92 R N 0.170 120.669 120.500 -0.002 0.000 2.623 92 R HA 0.510 4.850 4.340 -0.000 0.000 0.271 92 R C 0.369 176.668 176.300 -0.002 0.000 1.043 92 R CA 0.667 56.766 56.100 -0.002 0.000 1.083 92 R CB 0.088 30.387 30.300 -0.001 0.000 0.974 92 R HN 1.873 nan 8.270 nan 0.000 0.436 93 A N 3.442 126.261 122.820 -0.001 0.000 2.422 93 A HA 0.314 4.634 4.320 -0.000 0.000 0.302 93 A C -0.947 176.636 177.584 -0.001 0.000 1.041 93 A CA -0.763 51.273 52.037 -0.001 0.000 0.708 93 A CB 1.718 20.717 19.000 -0.002 0.000 1.257 93 A HN 0.903 nan 8.150 nan 0.000 0.414 94 D N 1.390 121.790 120.400 -0.001 0.000 2.540 94 D HA 0.284 4.924 4.640 -0.000 0.000 0.229 94 D C -0.520 175.780 176.300 -0.000 0.000 1.250 94 D CA 0.580 54.580 54.000 -0.000 0.000 0.817 94 D CB 0.788 41.588 40.800 -0.000 0.000 1.060 94 D HN 0.520 nan 8.370 nan 0.000 0.508 95 I N 0.462 121.032 120.570 -0.001 0.000 2.947 95 I HA 0.181 4.351 4.170 -0.000 0.000 0.301 95 I C -1.716 174.400 176.117 -0.001 0.000 1.453 95 I CA -0.791 60.508 61.300 -0.001 0.000 0.984 95 I CB 2.629 40.629 38.000 -0.001 0.000 1.333 95 I HN -0.356 nan 8.210 nan 0.000 0.475 96 I N 4.986 125.555 120.570 -0.001 0.000 2.365 96 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 96 I C 0.931 177.046 176.117 -0.003 0.000 1.004 96 I CA 0.051 61.350 61.300 -0.002 0.000 1.311 96 I CB 1.314 39.312 38.000 -0.003 0.000 1.401 96 I HN 0.723 nan 8.210 nan 0.000 0.491 97 K N 5.508 125.906 120.400 -0.004 0.000 2.007 97 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 97 K C 0.252 176.848 176.600 -0.005 0.000 1.047 97 K CA 1.243 57.528 56.287 -0.004 0.000 0.937 97 K CB 0.535 33.033 32.500 -0.004 0.000 0.718 97 K HN 0.549 nan 8.250 nan 0.000 0.438 98 K N -0.917 119.478 120.400 -0.008 0.000 2.556 98 K HA 0.302 4.622 4.320 -0.000 0.000 0.289 98 K C -1.487 175.102 176.600 -0.017 0.000 1.040 98 K CA -0.944 55.336 56.287 -0.012 0.000 0.894 98 K CB 1.818 34.310 32.500 -0.012 0.000 1.547 98 K HN -0.155 nan 8.250 nan 0.000 0.417 99 R N 0.400 120.885 120.500 -0.025 0.000 2.778 99 R HA 0.444 4.784 4.340 -0.000 0.000 0.277 99 R C -0.577 175.689 176.300 -0.058 0.000 0.977 99 R CA -0.279 55.799 56.100 -0.037 0.000 0.950 99 R CB 1.627 31.903 30.300 -0.040 0.000 1.165 99 R HN 0.817 nan 8.270 nan 0.000 0.474 100 T N -1.216 113.291 114.554 -0.078 0.000 2.880 100 T HA 0.689 5.038 4.350 -0.000 0.000 0.279 100 T C -0.204 174.375 174.700 -0.202 0.000 0.990 100 T CA -0.600 61.433 62.100 -0.111 0.000 0.938 100 T CB 1.190 70.020 68.868 -0.064 0.000 1.206 100 T HN 0.591 nan 8.240 nan 0.000 0.573 101 S N -0.783 114.765 115.700 -0.253 0.000 2.588 101 S HA 0.554 5.023 4.470 -0.000 0.000 0.275 101 S C -1.550 172.843 174.600 -0.345 0.000 1.130 101 S CA -1.086 56.929 58.200 -0.308 0.000 0.855 101 S CB 1.270 64.377 63.200 -0.155 0.000 1.116 101 S HN 0.850 nan 8.310 nan 0.000 0.472 102 H N 1.161 120.158 119.070 -0.121 0.000 2.489 102 H HA 0.579 5.135 4.556 0.000 0.000 0.343 102 H C -0.875 174.379 175.328 -0.122 0.000 1.086 102 H CA -0.673 55.278 56.048 -0.162 0.000 1.198 102 H CB 1.529 31.188 29.762 -0.172 0.000 1.490 102 H HN 0.764 nan 8.280 nan 0.000 0.504 103 I N 2.344 122.901 120.570 -0.021 0.000 2.433 103 I HA 0.324 4.493 4.170 -0.000 0.000 0.292 103 I C -0.757 175.253 176.117 -0.179 0.000 1.001 103 I CA -0.267 60.978 61.300 -0.091 0.000 1.119 103 I CB 1.281 39.242 38.000 -0.064 0.000 1.289 103 I HN 0.386 nan 8.210 nan 0.000 0.438 104 T N 6.422 120.763 114.554 -0.356 0.000 2.829 104 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 104 T C -0.831 173.587 174.700 -0.471 0.000 0.999 104 T CA -0.437 61.373 62.100 -0.483 0.000 0.983 104 T CB 1.975 70.346 68.868 -0.829 0.000 0.968 104 T HN 0.335 nan 8.240 nan 0.000 0.446 105 V N 4.021 123.755 119.914 -0.299 0.000 2.638 105 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 105 V C -0.773 175.213 176.094 -0.179 0.000 1.052 105 V CA -0.794 61.375 62.300 -0.219 0.000 0.885 105 V CB 1.886 33.618 31.823 -0.151 0.000 0.999 105 V HN 0.793 nan 8.190 nan 0.000 0.424 106 I N 5.582 126.057 120.570 -0.158 0.000 2.418 106 I HA 0.486 4.655 4.170 -0.000 0.000 0.287 106 I C -0.729 175.275 176.117 -0.189 0.000 1.008 106 I CA -0.404 60.810 61.300 -0.142 0.000 1.104 106 I CB 1.754 39.701 38.000 -0.088 0.000 1.264 106 I HN 0.321 nan 8.210 nan 0.000 0.438 107 L N 5.307 126.412 121.223 -0.195 0.000 2.334 107 L HA 0.867 5.207 4.340 -0.000 0.000 0.275 107 L C 0.424 177.155 176.870 -0.233 0.000 1.036 107 L CA -0.481 54.222 54.840 -0.230 0.000 0.807 107 L CB 1.885 43.847 42.059 -0.161 0.000 1.231 107 L HN 0.699 nan 8.230 nan 0.000 0.438 108 G N 0.782 109.416 108.800 -0.276 0.000 2.708 108 G HA2 0.497 4.457 3.960 -0.000 0.000 0.289 108 G HA3 0.497 4.457 3.960 -0.000 0.000 0.289 108 G C -1.680 173.273 174.900 0.089 0.000 1.416 108 G CA -0.453 44.574 45.100 -0.122 0.000 0.829 108 G HN 0.509 nan 8.290 nan 0.000 0.480 109 E N 0.488 120.787 120.200 0.164 0.000 2.277 109 E HA 0.321 4.670 4.350 -0.000 0.000 0.274 109 E C 0.623 177.363 176.600 0.234 0.000 1.022 109 E CA -0.405 56.107 56.400 0.186 0.000 0.853 109 E CB 1.758 31.504 29.700 0.077 0.000 1.086 109 E HN 0.728 nan 8.360 nan 0.000 0.397 110 K N 1.791 122.258 120.400 0.112 0.000 2.415 110 K HA -0.353 3.967 4.320 -0.000 0.000 0.104 110 K C -0.350 176.169 176.600 -0.136 0.000 1.253 110 K CA 1.368 57.612 56.287 -0.072 0.000 0.693 110 K CB -1.026 31.393 32.500 -0.135 0.000 0.464 110 K HN 0.674 nan 8.250 nan 0.000 1.059 111 H N 1.405 120.378 119.070 -0.162 0.000 3.148 111 H HA -0.024 4.532 4.556 -0.000 0.000 0.299 111 H C 1.013 176.265 175.328 -0.126 0.000 0.956 111 H CA 1.117 57.080 56.048 -0.141 0.000 1.306 111 H CB -0.389 29.337 29.762 -0.059 0.000 1.158 111 H HN 0.900 nan 8.280 nan 0.000 0.599 112 G N 1.058 109.840 108.800 -0.029 0.000 2.663 112 G HA2 0.067 4.027 3.960 -0.000 0.000 0.686 112 G HA3 0.067 4.027 3.960 -0.000 0.000 0.686 112 G C -1.326 173.560 174.900 -0.023 0.000 1.288 112 G CA -0.077 45.028 45.100 0.008 0.000 0.836 112 G HN 0.731 nan 8.290 nan 0.000 0.584 113 K N 0.000 120.451 120.400 0.085 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.376 56.287 0.149 0.000 0.838 113 K CB 0.000 32.529 32.500 0.047 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543