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 2im8_1_B DATA FIRST_RESID 2 DATA SEQUENCE LSQTLLEXTE QXIEVAEKGA DRYQEGKNSN HSYDFFETIK PAVEENDELA DATA SEQUENCE ARWAEGALEL IKVRRPXXXH KEQIEAVKDN FLELVLQSYV HHIHKKRFKD DATA SEQUENCE ITESVLYTLH AVKDEIAR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.875 176.870 0.008 0.000 1.165 2 L CA 0.000 54.844 54.840 0.006 0.000 0.813 2 L CB 0.000 42.063 42.059 0.006 0.000 0.961 3 S N -0.599 115.106 115.700 0.008 0.000 2.599 3 S HA 0.556 5.025 4.470 -0.002 0.000 0.287 3 S C -0.676 173.931 174.600 0.012 0.000 1.105 3 S CA -0.743 57.464 58.200 0.011 0.000 0.899 3 S CB 2.741 65.947 63.200 0.010 0.000 1.100 3 S HN 0.260 nan 8.310 nan 0.000 0.482 4 Q N 1.597 121.408 119.800 0.017 0.000 2.340 4 Q HA 0.359 4.699 4.340 -0.002 0.000 0.249 4 Q C 0.546 176.557 176.000 0.018 0.000 0.957 4 Q CA -0.339 55.475 55.803 0.019 0.000 0.882 4 Q CB 0.808 29.562 28.738 0.026 0.000 1.235 4 Q HN 0.798 nan 8.270 nan 0.000 0.439 5 T N -1.183 113.380 114.554 0.014 0.000 2.754 5 T HA 0.069 4.418 4.350 -0.002 0.000 0.286 5 T C 1.000 175.712 174.700 0.021 0.000 0.997 5 T CA -0.713 61.392 62.100 0.009 0.000 0.982 5 T CB 0.461 69.331 68.868 0.003 0.000 1.027 5 T HN 0.503 nan 8.240 nan 0.000 0.529 6 L N 0.574 121.801 121.223 0.006 0.000 2.046 6 L HA 0.078 4.417 4.340 -0.002 0.000 0.208 6 L C 2.259 179.167 176.870 0.063 0.000 1.077 6 L CA 1.550 56.398 54.840 0.015 0.000 0.747 6 L CB -1.445 40.580 42.059 -0.057 0.000 0.896 6 L HN 0.762 nan 8.230 nan 0.000 0.432 7 L N -0.101 121.140 121.223 0.029 0.000 2.017 7 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 7 L C 1.439 178.324 176.870 0.024 0.000 1.073 7 L CA 1.234 56.090 54.840 0.027 0.000 0.745 7 L CB -0.742 41.321 42.059 0.006 0.000 0.894 7 L HN 0.380 nan 8.230 nan 0.000 0.432 11 E N 1.770 121.900 120.200 -0.116 0.000 2.153 11 E HA 0.010 4.359 4.350 -0.002 0.000 0.194 11 E C 1.113 177.650 176.600 -0.105 0.000 0.988 11 E CA 1.266 57.596 56.400 -0.117 0.000 0.811 11 E CB -0.044 29.618 29.700 -0.063 0.000 0.746 11 E HN 0.411 nan 8.360 nan 0.000 0.466 15 E N 1.388 121.579 120.200 -0.016 0.000 2.077 15 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 15 E C 2.018 178.649 176.600 0.052 0.000 0.989 15 E CA 1.678 58.091 56.400 0.021 0.000 0.800 15 E CB 0.136 29.843 29.700 0.013 0.000 0.746 15 E HN 0.299 nan 8.360 nan 0.000 0.452 16 V N 1.355 121.325 119.914 0.093 0.000 2.427 16 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 16 V C 2.285 178.436 176.094 0.094 0.000 1.051 16 V CA 1.771 64.140 62.300 0.115 0.000 1.048 16 V CB -0.598 31.362 31.823 0.228 0.000 0.666 16 V HN 0.310 nan 8.190 nan 0.000 0.456 17 A N -0.241 122.678 122.820 0.166 0.000 1.929 17 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 17 A C 2.159 179.781 177.584 0.064 0.000 1.176 17 A CA 1.584 53.686 52.037 0.107 0.000 0.628 17 A CB -0.350 18.734 19.000 0.139 0.000 0.816 17 A HN 0.612 nan 8.150 nan 0.000 0.444 18 E N -0.293 119.946 120.200 0.066 0.000 2.028 18 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 18 E C 2.079 178.715 176.600 0.060 0.000 0.988 18 E CA 1.393 57.831 56.400 0.064 0.000 0.799 18 E CB -0.156 29.579 29.700 0.059 0.000 0.755 18 E HN 0.587 nan 8.360 nan 0.000 0.447 19 K N 0.348 120.774 120.400 0.043 0.000 2.103 19 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 19 K C 2.181 178.788 176.600 0.012 0.000 1.048 19 K CA 1.366 57.667 56.287 0.023 0.000 0.930 19 K CB -0.261 32.246 32.500 0.012 0.000 0.716 19 K HN 0.189 nan 8.250 nan 0.000 0.444 20 G N 0.164 108.972 108.800 0.015 0.000 2.422 20 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.218 20 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.218 20 G C 1.516 176.524 174.900 0.179 0.000 1.146 20 G CA 0.840 45.951 45.100 0.018 0.000 0.769 20 G HN 0.412 nan 8.290 nan 0.000 0.547 21 A N 0.950 123.913 122.820 0.238 0.000 1.933 21 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 21 A C 2.073 179.792 177.584 0.225 0.000 1.175 21 A CA 2.071 54.337 52.037 0.383 0.000 0.628 21 A CB -0.284 18.871 19.000 0.258 0.000 0.814 21 A HN 0.273 nan 8.150 nan 0.000 0.444 22 D N -0.911 119.559 120.400 0.118 0.000 2.123 22 D HA -0.086 4.553 4.640 -0.002 0.000 0.200 22 D C 2.074 178.388 176.300 0.024 0.000 0.976 22 D CA 1.105 55.142 54.000 0.063 0.000 0.831 22 D CB -0.301 40.521 40.800 0.036 0.000 0.974 22 D HN 0.494 nan 8.370 nan 0.000 0.469 23 R N -0.571 119.930 120.500 0.002 0.000 2.096 23 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 23 R C 2.264 178.538 176.300 -0.042 0.000 1.127 23 R CA 0.919 56.993 56.100 -0.043 0.000 0.968 23 R CB -0.328 29.877 30.300 -0.158 0.000 0.861 23 R HN 0.218 nan 8.270 nan 0.000 0.440 24 Y N 0.982 121.165 120.300 -0.196 0.000 2.145 24 Y HA -0.279 4.270 4.550 -0.001 0.000 0.286 24 Y C 2.390 178.121 175.900 -0.281 0.000 1.145 24 Y CA 2.150 60.040 58.100 -0.349 0.000 1.148 24 Y CB -0.305 37.597 38.460 -0.930 0.000 0.981 24 Y HN 0.141 nan 8.280 nan 0.000 0.507 25 Q N 0.720 120.466 119.800 -0.090 0.000 2.061 25 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 25 Q C 1.973 177.849 176.000 -0.207 0.000 0.984 25 Q CA 2.313 58.042 55.803 -0.124 0.000 0.846 25 Q CB -0.317 28.426 28.738 0.009 0.000 0.902 25 Q HN 0.505 nan 8.270 nan 0.000 0.421 26 E N -0.786 119.325 120.200 -0.148 0.000 2.106 26 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 26 E C 1.897 178.371 176.600 -0.210 0.000 0.984 26 E CA 1.121 57.437 56.400 -0.140 0.000 0.806 26 E CB -0.539 29.111 29.700 -0.083 0.000 0.750 26 E HN 0.569 nan 8.360 nan 0.000 0.458 27 G N 1.870 110.506 108.800 -0.273 0.000 2.418 27 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 27 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 27 G C 1.653 176.066 174.900 -0.811 0.000 1.158 27 G CA 0.452 45.291 45.100 -0.435 0.000 0.771 27 G HN 0.098 nan 8.290 nan 0.000 0.545 28 K N 0.766 120.698 120.400 -0.780 0.000 2.148 28 K HA -0.000 4.319 4.320 -0.002 0.000 0.204 28 K C 2.061 178.441 176.600 -0.367 0.000 1.050 28 K CA 0.643 56.550 56.287 -0.633 0.000 0.942 28 K CB -0.234 31.911 32.500 -0.591 0.000 0.724 28 K HN 0.258 nan 8.250 nan 0.000 0.446 29 N N 0.101 118.630 118.700 -0.286 0.000 2.376 29 N HA -0.063 4.676 4.740 -0.002 0.000 0.177 29 N C 1.587 177.008 175.510 -0.149 0.000 1.024 29 N CA 1.074 54.017 53.050 -0.179 0.000 0.893 29 N CB 0.269 38.676 38.487 -0.134 0.000 0.980 29 N HN 0.209 nan 8.380 nan 0.000 0.439 30 S N -0.558 115.044 115.700 -0.164 0.000 2.520 30 S HA 0.108 4.578 4.470 -0.002 0.000 0.219 30 S C 0.642 175.190 174.600 -0.085 0.000 1.028 30 S CA -0.051 58.089 58.200 -0.100 0.000 0.921 30 S CB 0.176 63.336 63.200 -0.066 0.000 0.844 30 S HN 0.133 nan 8.310 nan 0.000 0.495 31 N N 1.115 119.724 118.700 -0.152 0.000 2.747 31 N HA -0.231 4.508 4.740 -0.002 0.000 0.249 31 N C -0.390 175.138 175.510 0.029 0.000 1.107 31 N CA 0.859 53.862 53.050 -0.078 0.000 0.707 31 N CB -2.529 35.926 38.487 -0.053 0.000 1.054 31 N HN 0.848 nan 8.380 nan 0.000 0.555 32 H N 0.033 119.060 119.070 -0.072 0.000 2.897 32 H HA 0.341 4.896 4.556 -0.002 0.000 0.347 32 H C -0.062 175.226 175.328 -0.066 0.000 1.068 32 H CA 1.289 57.258 56.048 -0.131 0.000 1.426 32 H CB 0.607 30.201 29.762 -0.280 0.000 1.410 32 H HN 0.194 nan 8.280 nan 0.000 0.597 33 S N 4.550 119.886 115.700 -0.606 0.000 2.474 33 S HA 0.299 4.768 4.470 -0.002 0.000 0.321 33 S C -1.318 173.043 174.600 -0.399 0.000 1.080 33 S CA -0.638 57.374 58.200 -0.312 0.000 1.106 33 S CB -0.115 62.972 63.200 -0.189 0.000 0.984 33 S HN 0.526 nan 8.310 nan 0.000 0.464 34 Y N 2.291 122.618 120.300 0.045 0.000 2.335 34 Y HA 0.315 4.864 4.550 -0.001 0.000 0.323 34 Y C 0.868 176.800 175.900 0.053 0.000 1.224 34 Y CA -0.626 57.542 58.100 0.114 0.000 1.241 34 Y CB 0.604 39.211 38.460 0.244 0.000 1.235 34 Y HN 0.560 nan 8.280 nan 0.000 0.492 35 D N 2.282 122.812 120.400 0.217 0.000 2.339 35 D HA -0.062 4.577 4.640 -0.002 0.000 0.256 35 D C 0.654 177.004 176.300 0.083 0.000 1.214 35 D CA 0.116 54.197 54.000 0.135 0.000 0.877 35 D CB 0.356 41.224 40.800 0.112 0.000 1.111 35 D HN 0.542 nan 8.370 nan 0.000 0.478 36 F N 4.665 124.565 119.950 -0.082 0.000 2.043 36 F HA -0.227 4.299 4.527 -0.002 0.000 0.297 36 F C 1.411 177.045 175.800 -0.276 0.000 1.121 36 F CA 1.558 59.408 58.000 -0.250 0.000 1.199 36 F CB -0.346 38.397 39.000 -0.429 0.000 0.968 36 F HN 0.370 nan 8.300 nan 0.000 0.478 37 F N 0.546 120.403 119.950 -0.154 0.000 2.293 37 F HA -0.077 4.449 4.527 -0.002 0.000 0.300 37 F C 2.321 177.992 175.800 -0.214 0.000 1.086 37 F CA 1.186 59.035 58.000 -0.252 0.000 1.375 37 F CB -0.532 38.451 39.000 -0.028 0.000 1.045 37 F HN 0.041 nan 8.300 nan 0.000 0.516 38 E N -1.215 118.999 120.200 0.023 0.000 2.415 38 E HA 0.079 4.428 4.350 -0.002 0.000 0.197 38 E C 1.533 178.085 176.600 -0.080 0.000 1.007 38 E CA 0.789 57.185 56.400 -0.006 0.000 0.890 38 E CB 0.104 29.830 29.700 0.043 0.000 0.891 38 E HN 0.315 nan 8.360 nan 0.000 0.496 39 T N 0.215 114.671 114.554 -0.163 0.000 3.321 39 T HA 0.220 4.569 4.350 -0.002 0.000 0.251 39 T C 2.075 176.452 174.700 -0.538 0.000 0.999 39 T CA -0.194 61.748 62.100 -0.263 0.000 1.186 39 T CB -0.040 68.738 68.868 -0.151 0.000 1.163 39 T HN -0.075 nan 8.240 nan 0.000 0.399 40 I N 1.738 121.934 120.570 -0.625 0.000 2.091 40 I HA -0.222 3.947 4.170 -0.002 0.000 0.239 40 I C 2.657 178.426 176.117 -0.580 0.000 1.061 40 I CA 1.595 62.462 61.300 -0.723 0.000 1.317 40 I CB -0.395 37.400 38.000 -0.342 0.000 1.031 40 I HN 0.179 nan 8.210 nan 0.000 0.401 41 K N 0.789 120.734 120.400 -0.758 0.000 2.020 41 K HA -0.194 4.125 4.320 -0.002 0.000 0.212 41 K C -0.371 176.039 176.600 -0.316 0.000 1.050 41 K CA 2.039 57.963 56.287 -0.606 0.000 0.929 41 K CB -0.958 31.081 32.500 -0.769 0.000 0.714 41 K HN 0.171 nan 8.250 nan 0.000 0.443 42 P HA -0.159 nan 4.420 nan 0.000 0.215 42 P C 0.862 178.077 177.300 -0.140 0.000 1.153 42 P CA 1.878 64.880 63.100 -0.164 0.000 0.853 42 P CB -0.025 31.590 31.700 -0.141 0.000 0.788 43 A N -0.689 122.011 122.820 -0.199 0.000 1.877 43 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 43 A C 2.338 179.872 177.584 -0.083 0.000 1.186 43 A CA 1.878 53.840 52.037 -0.125 0.000 0.620 43 A CB -1.715 17.184 19.000 -0.168 0.000 0.822 43 A HN 0.016 nan 8.150 nan 0.000 0.443 44 V N 0.295 120.139 119.914 -0.116 0.000 2.295 44 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 44 V C 2.429 178.500 176.094 -0.038 0.000 1.049 44 V CA 2.359 64.617 62.300 -0.070 0.000 1.024 44 V CB -0.966 30.818 31.823 -0.064 0.000 0.648 44 V HN 0.651 nan 8.190 nan 0.000 0.447 45 E N -0.086 120.084 120.200 -0.050 0.000 2.058 45 E HA -0.295 4.054 4.350 -0.002 0.000 0.194 45 E C 2.266 178.869 176.600 0.004 0.000 0.997 45 E CA 1.548 57.937 56.400 -0.019 0.000 0.801 45 E CB -0.177 29.505 29.700 -0.031 0.000 0.746 45 E HN 0.716 nan 8.360 nan 0.000 0.450 46 E N 0.852 121.050 120.200 -0.004 0.000 2.077 46 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 46 E C 1.774 178.408 176.600 0.056 0.000 0.989 46 E CA 0.999 57.411 56.400 0.020 0.000 0.800 46 E CB 0.113 29.820 29.700 0.011 0.000 0.746 46 E HN 0.132 nan 8.360 nan 0.000 0.452 47 N N 0.713 119.450 118.700 0.062 0.000 2.457 47 N HA -0.122 4.618 4.740 -0.002 0.000 0.180 47 N C 1.180 176.800 175.510 0.184 0.000 1.050 47 N CA 1.085 54.227 53.050 0.152 0.000 0.906 47 N CB -0.112 38.412 38.487 0.062 0.000 0.968 47 N HN 0.317 nan 8.380 nan 0.000 0.445 48 D N 1.136 121.597 120.400 0.102 0.000 2.097 48 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 48 D C 1.801 178.163 176.300 0.103 0.000 0.984 48 D CA 0.984 55.045 54.000 0.102 0.000 0.826 48 D CB 0.121 40.958 40.800 0.061 0.000 0.973 48 D HN 0.256 nan 8.370 nan 0.000 0.460 49 E N -0.796 119.453 120.200 0.082 0.000 2.077 49 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 49 E C 2.090 178.743 176.600 0.089 0.000 0.989 49 E CA 0.631 57.075 56.400 0.073 0.000 0.800 49 E CB -0.150 29.582 29.700 0.053 0.000 0.746 49 E HN 0.296 nan 8.360 nan 0.000 0.452 50 L N 1.087 122.370 121.223 0.101 0.000 1.976 50 L HA -0.116 4.223 4.340 -0.002 0.000 0.209 50 L C 2.349 179.279 176.870 0.101 0.000 1.071 50 L CA 2.437 57.332 54.840 0.092 0.000 0.746 50 L CB -1.011 41.102 42.059 0.090 0.000 0.890 50 L HN 0.155 nan 8.230 nan 0.000 0.432 51 A N -0.609 122.275 122.820 0.106 0.000 1.940 51 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 51 A C 2.407 180.120 177.584 0.215 0.000 1.176 51 A CA 2.110 54.205 52.037 0.097 0.000 0.631 51 A CB -1.190 17.915 19.000 0.175 0.000 0.814 51 A HN 0.641 nan 8.150 nan 0.000 0.446 52 A N -0.233 122.683 122.820 0.160 0.000 1.854 52 A HA -0.106 4.213 4.320 -0.002 0.000 0.214 52 A C 2.236 179.890 177.584 0.117 0.000 1.192 52 A CA 1.392 53.507 52.037 0.130 0.000 0.611 52 A CB -0.447 18.607 19.000 0.090 0.000 0.832 52 A HN 0.538 nan 8.150 nan 0.000 0.442 53 R N -2.029 118.538 120.500 0.111 0.000 2.081 53 R HA -0.197 4.142 4.340 -0.002 0.000 0.235 53 R C 2.043 178.401 176.300 0.096 0.000 1.131 53 R CA 1.632 57.781 56.100 0.081 0.000 0.960 53 R CB -0.429 29.915 30.300 0.073 0.000 0.856 53 R HN 0.791 nan 8.270 nan 0.000 0.436 54 W N 1.495 122.765 121.300 -0.051 0.000 2.354 54 W HA -0.187 4.473 4.660 -0.000 0.000 0.315 54 W C 2.296 178.774 176.519 -0.068 0.000 1.206 54 W CA 1.837 59.136 57.345 -0.077 0.000 1.290 54 W CB -0.401 28.983 29.460 -0.127 0.000 1.152 54 W HN 0.089 nan 8.180 nan 0.000 0.489 55 A N 0.164 123.084 122.820 0.166 0.000 1.948 55 A HA -0.323 3.997 4.320 -0.002 0.000 0.220 55 A C 1.982 179.426 177.584 -0.235 0.000 1.177 55 A CA 2.224 54.205 52.037 -0.093 0.000 0.636 55 A CB -1.158 17.940 19.000 0.163 0.000 0.815 55 A HN 0.596 nan 8.150 nan 0.000 0.449 56 E N -0.842 119.281 120.200 -0.130 0.000 2.047 56 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 56 E C 2.091 178.581 176.600 -0.183 0.000 0.987 56 E CA 0.950 57.278 56.400 -0.121 0.000 0.799 56 E CB -0.419 29.245 29.700 -0.060 0.000 0.752 56 E HN 0.508 nan 8.360 nan 0.000 0.449 57 G N 0.358 109.025 108.800 -0.222 0.000 2.443 57 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.219 57 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.219 57 G C 1.552 176.247 174.900 -0.341 0.000 1.131 57 G CA 0.769 45.729 45.100 -0.235 0.000 0.775 57 G HN 0.396 nan 8.290 nan 0.000 0.547 58 A N 1.163 123.640 122.820 -0.572 0.000 1.872 58 A HA 0.136 4.455 4.320 -0.002 0.000 0.214 58 A C 2.333 179.683 177.584 -0.390 0.000 1.187 58 A CA 1.651 53.288 52.037 -0.666 0.000 0.614 58 A CB -0.467 17.729 19.000 -1.342 0.000 0.826 58 A HN 0.671 nan 8.150 nan 0.000 0.442 59 L N -1.040 119.992 121.223 -0.319 0.000 2.265 59 L HA 0.010 4.349 4.340 -0.002 0.000 0.215 59 L C 1.873 178.660 176.870 -0.138 0.000 1.117 59 L CA 2.454 57.184 54.840 -0.184 0.000 0.782 59 L CB -1.051 40.929 42.059 -0.131 0.000 0.914 59 L HN 0.519 nan 8.230 nan 0.000 0.441 60 E N 0.055 120.164 120.200 -0.151 0.000 2.112 60 E HA -0.164 4.185 4.350 -0.002 0.000 0.190 60 E C 2.119 178.656 176.600 -0.105 0.000 0.979 60 E CA 0.768 57.102 56.400 -0.109 0.000 0.814 60 E CB -0.069 29.568 29.700 -0.104 0.000 0.762 60 E HN 0.492 nan 8.360 nan 0.000 0.460 61 L N 0.981 122.121 121.223 -0.139 0.000 2.093 61 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 61 L C 1.921 178.736 176.870 -0.090 0.000 1.085 61 L CA 1.347 56.116 54.840 -0.118 0.000 0.755 61 L CB -0.194 41.773 42.059 -0.153 0.000 0.904 61 L HN 0.206 nan 8.230 nan 0.000 0.435 62 I N -0.387 120.122 120.570 -0.100 0.000 2.439 62 I HA -0.185 3.984 4.170 -0.002 0.000 0.251 62 I C 2.341 178.432 176.117 -0.044 0.000 1.139 62 I CA 1.050 62.313 61.300 -0.063 0.000 1.438 62 I CB -1.209 36.752 38.000 -0.065 0.000 1.085 62 I HN 0.427 nan 8.210 nan 0.000 0.427 63 K N 1.195 121.564 120.400 -0.053 0.000 1.974 63 K HA -0.115 4.205 4.320 -0.002 0.000 0.211 63 K C 2.193 178.773 176.600 -0.033 0.000 1.039 63 K CA 1.253 57.516 56.287 -0.039 0.000 0.947 63 K CB -0.364 32.110 32.500 -0.043 0.000 0.735 63 K HN 0.011 nan 8.250 nan 0.000 0.441 64 V N 1.631 121.522 119.914 -0.038 0.000 2.453 64 V HA -0.179 3.940 4.120 -0.002 0.000 0.252 64 V C 0.405 176.483 176.094 -0.027 0.000 1.068 64 V CA 1.661 63.942 62.300 -0.032 0.000 1.070 64 V CB -0.294 31.508 31.823 -0.035 0.000 0.664 64 V HN 0.316 nan 8.190 nan 0.000 0.461 65 R N 0.562 121.044 120.500 -0.030 0.000 2.629 65 R HA 0.386 4.725 4.340 -0.002 0.000 0.275 65 R C -0.462 175.827 176.300 -0.018 0.000 1.719 65 R CA -0.426 55.660 56.100 -0.023 0.000 1.472 65 R CB 0.822 31.107 30.300 -0.025 0.000 1.237 65 R HN 0.346 nan 8.270 nan 0.000 0.589 66 R N 2.683 123.175 120.500 -0.013 0.000 2.489 66 R HA 0.124 4.463 4.340 -0.002 0.000 0.287 66 R C -1.561 174.745 176.300 0.009 0.000 1.053 66 R CA -0.793 55.305 56.100 -0.003 0.000 1.036 66 R CB 0.243 30.539 30.300 -0.007 0.000 0.966 66 R HN 0.319 nan 8.270 nan 0.000 0.432 72 K N 1.998 122.511 120.400 0.188 0.000 2.244 72 K HA -0.012 4.307 4.320 -0.002 0.000 0.242 72 K C 0.703 177.337 176.600 0.057 0.000 1.082 72 K CA 0.053 56.397 56.287 0.095 0.000 0.841 72 K CB 0.175 32.727 32.500 0.086 0.000 1.129 72 K HN 0.391 nan 8.250 nan 0.000 0.516 73 E N 1.685 121.907 120.200 0.036 0.000 2.773 73 E HA -0.089 4.260 4.350 -0.002 0.000 0.302 73 E C -0.241 176.381 176.600 0.038 0.000 1.574 73 E CA -0.030 56.381 56.400 0.019 0.000 1.775 73 E CB 0.007 29.711 29.700 0.007 0.000 1.413 73 E HN 0.171 nan 8.360 nan 0.000 0.471 74 Q N 0.531 120.366 119.800 0.058 0.000 2.212 74 Q HA 0.064 4.403 4.340 -0.002 0.000 0.213 74 Q C 0.973 177.032 176.000 0.099 0.000 0.874 74 Q CA -0.095 55.754 55.803 0.077 0.000 0.965 74 Q CB 0.131 28.926 28.738 0.094 0.000 1.074 74 Q HN 0.472 nan 8.270 nan 0.000 0.473 75 I N 0.417 121.039 120.570 0.086 0.000 2.439 75 I HA -0.204 3.965 4.170 -0.002 0.000 0.251 75 I C 2.275 178.497 176.117 0.175 0.000 1.139 75 I CA 1.075 62.460 61.300 0.142 0.000 1.438 75 I CB -0.059 37.932 38.000 -0.015 0.000 1.085 75 I HN 0.114 nan 8.210 nan 0.000 0.427 76 E N 0.952 121.214 120.200 0.103 0.000 2.150 76 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 76 E C 2.243 178.903 176.600 0.099 0.000 0.985 76 E CA 1.330 57.788 56.400 0.096 0.000 0.814 76 E CB -0.182 29.554 29.700 0.061 0.000 0.752 76 E HN 0.418 nan 8.360 nan 0.000 0.466 77 A N 0.193 123.069 122.820 0.093 0.000 1.873 77 A HA -0.125 4.194 4.320 -0.002 0.000 0.215 77 A C 2.437 180.073 177.584 0.086 0.000 1.186 77 A CA 1.951 54.035 52.037 0.079 0.000 0.616 77 A CB -0.991 18.052 19.000 0.071 0.000 0.823 77 A HN 0.291 nan 8.150 nan 0.000 0.442 78 V N -1.183 118.795 119.914 0.107 0.000 2.427 78 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 78 V C 2.258 178.398 176.094 0.077 0.000 1.051 78 V CA 2.338 64.680 62.300 0.069 0.000 1.048 78 V CB -1.085 30.753 31.823 0.025 0.000 0.666 78 V HN 0.597 nan 8.190 nan 0.000 0.456 79 K N 0.576 121.061 120.400 0.141 0.000 2.074 79 K HA -0.280 4.040 4.320 -0.002 0.000 0.209 79 K C 1.780 178.472 176.600 0.154 0.000 1.048 79 K CA 2.472 58.854 56.287 0.159 0.000 0.926 79 K CB -0.305 32.311 32.500 0.195 0.000 0.713 79 K HN 0.561 nan 8.250 nan 0.000 0.444 80 D N 0.138 120.608 120.400 0.117 0.000 2.162 80 D HA -0.065 4.574 4.640 -0.002 0.000 0.205 80 D C 1.659 178.004 176.300 0.075 0.000 0.964 80 D CA 0.729 54.782 54.000 0.090 0.000 0.847 80 D CB -0.346 40.493 40.800 0.065 0.000 0.988 80 D HN 0.233 nan 8.370 nan 0.000 0.480 81 N N 0.314 119.054 118.700 0.067 0.000 2.309 81 N HA -0.129 4.610 4.740 -0.002 0.000 0.182 81 N C 1.627 177.161 175.510 0.039 0.000 1.018 81 N CA 0.258 53.326 53.050 0.030 0.000 0.876 81 N CB -0.271 38.222 38.487 0.009 0.000 0.972 81 N HN 0.156 nan 8.380 nan 0.000 0.434 82 F N 1.794 121.694 119.950 -0.083 0.000 2.075 82 F HA -0.125 4.401 4.527 -0.001 0.000 0.297 82 F C 1.906 177.670 175.800 -0.060 0.000 1.113 82 F CA 0.973 58.909 58.000 -0.108 0.000 1.218 82 F CB -0.456 38.453 39.000 -0.152 0.000 0.984 82 F HN -0.143 nan 8.300 nan 0.000 0.472 83 L N 0.808 121.998 121.223 -0.054 0.000 2.042 83 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 83 L C 2.513 179.323 176.870 -0.100 0.000 1.076 83 L CA 2.185 56.946 54.840 -0.131 0.000 0.749 83 L CB -1.335 40.728 42.059 0.006 0.000 0.893 83 L HN 0.361 nan 8.230 nan 0.000 0.432 84 E N -0.629 119.544 120.200 -0.045 0.000 2.153 84 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 84 E C 2.223 178.813 176.600 -0.017 0.000 0.988 84 E CA 0.693 57.084 56.400 -0.014 0.000 0.811 84 E CB -0.079 29.619 29.700 -0.004 0.000 0.746 84 E HN 0.322 nan 8.360 nan 0.000 0.466 85 L N 0.959 122.119 121.223 -0.106 0.000 2.017 85 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 85 L C 2.323 179.176 176.870 -0.029 0.000 1.073 85 L CA 1.398 56.156 54.840 -0.136 0.000 0.745 85 L CB -0.870 41.036 42.059 -0.253 0.000 0.894 85 L HN 0.162 nan 8.230 nan 0.000 0.432 86 V N 0.175 119.978 119.914 -0.185 0.000 2.295 86 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 86 V C 2.657 178.806 176.094 0.091 0.000 1.049 86 V CA 1.586 63.811 62.300 -0.125 0.000 1.024 86 V CB -0.694 30.972 31.823 -0.262 0.000 0.648 86 V HN 0.431 nan 8.190 nan 0.000 0.447 87 L N 0.146 121.421 121.223 0.087 0.000 1.989 87 L HA -0.180 4.160 4.340 -0.002 0.000 0.211 87 L C 2.462 179.465 176.870 0.222 0.000 1.071 87 L CA 1.986 56.924 54.840 0.164 0.000 0.749 87 L CB -0.907 41.208 42.059 0.094 0.000 0.890 87 L HN 0.267 nan 8.230 nan 0.000 0.431 88 Q N -0.488 119.446 119.800 0.224 0.000 2.291 88 Q HA -0.100 4.240 4.340 -0.002 0.000 0.205 88 Q C 2.392 178.571 176.000 0.299 0.000 0.970 88 Q CA 1.297 57.282 55.803 0.303 0.000 0.876 88 Q CB -0.542 28.437 28.738 0.402 0.000 0.935 88 Q HN 0.806 nan 8.270 nan 0.000 0.455 89 S N -0.878 114.938 115.700 0.193 0.000 2.469 89 S HA -0.122 4.347 4.470 -0.002 0.000 0.238 89 S C 1.472 175.951 174.600 -0.201 0.000 0.998 89 S CA 0.748 58.937 58.200 -0.018 0.000 0.957 89 S CB -0.209 62.876 63.200 -0.191 0.000 0.764 89 S HN 0.342 nan 8.310 nan 0.000 0.514 90 Y N 1.124 121.477 120.300 0.087 0.000 2.422 90 Y HA 0.242 4.791 4.550 -0.002 0.000 0.291 90 Y C 2.760 178.801 175.900 0.234 0.000 1.144 90 Y CA 0.515 58.648 58.100 0.056 0.000 1.208 90 Y CB -0.291 38.088 38.460 -0.136 0.000 1.195 90 Y HN 0.267 nan 8.280 nan 0.000 0.535 91 V N -1.464 118.612 119.914 0.271 0.000 2.788 91 V HA -0.061 4.059 4.120 -0.002 0.000 0.251 91 V C 0.467 176.459 176.094 -0.169 0.000 1.068 91 V CA 1.144 63.510 62.300 0.111 0.000 1.090 91 V CB -1.642 30.263 31.823 0.137 0.000 0.710 91 V HN 0.755 nan 8.190 nan 0.000 0.467 92 H N -0.846 118.399 119.070 0.292 0.000 2.445 92 H HA -0.253 4.302 4.556 -0.002 0.000 0.322 92 H C 0.506 175.918 175.328 0.139 0.000 1.053 92 H CA 1.470 57.610 56.048 0.153 0.000 1.109 92 H CB -3.057 26.550 29.762 -0.257 0.000 1.546 92 H HN 0.679 nan 8.280 nan 0.000 0.397 93 H N 0.319 119.483 119.070 0.157 0.000 2.418 93 H HA 0.266 4.821 4.556 -0.002 0.000 0.300 93 H C 1.762 177.214 175.328 0.206 0.000 1.041 93 H CA 0.556 56.685 56.048 0.135 0.000 1.364 93 H CB 0.203 29.996 29.762 0.053 0.000 1.439 93 H HN 0.744 nan 8.280 nan 0.000 0.540 94 I N -0.348 120.435 120.570 0.355 0.000 2.993 94 I HA 0.030 4.199 4.170 -0.002 0.000 0.286 94 I C 0.235 176.593 176.117 0.402 0.000 1.215 94 I CA -0.160 61.309 61.300 0.280 0.000 1.393 94 I CB 0.662 38.802 38.000 0.233 0.000 1.371 94 I HN 0.152 nan 8.210 nan 0.000 0.602 95 H N 2.261 121.448 119.070 0.195 0.000 2.757 95 H HA 0.037 4.592 4.556 -0.002 0.000 0.370 95 H C 0.771 176.240 175.328 0.235 0.000 1.172 95 H CA -0.394 55.768 56.048 0.190 0.000 1.426 95 H CB 1.187 31.021 29.762 0.119 0.000 1.438 95 H HN 0.640 nan 8.280 nan 0.000 0.612 96 K N 2.144 122.748 120.400 0.340 0.000 2.152 96 K HA -0.184 4.135 4.320 -0.002 0.000 0.206 96 K C 2.027 178.748 176.600 0.201 0.000 1.048 96 K CA 1.372 57.839 56.287 0.300 0.000 0.933 96 K CB 0.093 32.731 32.500 0.230 0.000 0.721 96 K HN 0.443 nan 8.250 nan 0.000 0.447 97 K N 0.463 120.969 120.400 0.176 0.000 2.001 97 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 97 K C 2.248 178.909 176.600 0.102 0.000 1.048 97 K CA 1.479 57.840 56.287 0.123 0.000 0.932 97 K CB -0.116 32.455 32.500 0.117 0.000 0.715 97 K HN -0.058 nan 8.250 nan 0.000 0.437 98 R N 0.305 120.883 120.500 0.128 0.000 2.096 98 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 98 R C 2.004 178.325 176.300 0.035 0.000 1.127 98 R CA 1.483 57.629 56.100 0.076 0.000 0.968 98 R CB -0.907 29.446 30.300 0.088 0.000 0.861 98 R HN 0.304 nan 8.270 nan 0.000 0.440 99 F N 1.015 120.901 119.950 -0.107 0.000 2.146 99 F HA -0.054 4.473 4.527 -0.001 0.000 0.298 99 F C 2.006 177.687 175.800 -0.199 0.000 1.096 99 F CA 1.856 59.697 58.000 -0.265 0.000 1.275 99 F CB -0.262 38.313 39.000 -0.708 0.000 1.008 99 F HN 0.033 nan 8.300 nan 0.000 0.480 100 K N 0.844 121.242 120.400 -0.003 0.000 2.057 100 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 100 K C 1.646 178.190 176.600 -0.093 0.000 1.049 100 K CA 2.116 58.385 56.287 -0.030 0.000 0.931 100 K CB -0.751 31.782 32.500 0.053 0.000 0.714 100 K HN 0.223 nan 8.250 nan 0.000 0.440 101 D N 0.279 120.638 120.400 -0.069 0.000 2.117 101 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 101 D C 1.970 178.208 176.300 -0.103 0.000 0.987 101 D CA 1.386 55.348 54.000 -0.064 0.000 0.829 101 D CB -0.098 40.682 40.800 -0.033 0.000 0.961 101 D HN 0.308 nan 8.370 nan 0.000 0.460 102 I N 0.880 121.347 120.570 -0.173 0.000 2.252 102 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 102 I C 2.324 178.305 176.117 -0.226 0.000 1.102 102 I CA 0.999 62.178 61.300 -0.201 0.000 1.385 102 I CB -0.390 37.440 38.000 -0.283 0.000 1.064 102 I HN -0.044 nan 8.210 nan 0.000 0.414 103 T N 0.330 114.676 114.554 -0.346 0.000 2.708 103 T HA -0.189 4.160 4.350 -0.002 0.000 0.266 103 T C 1.740 176.381 174.700 -0.100 0.000 1.037 103 T CA 1.467 63.408 62.100 -0.265 0.000 1.146 103 T CB -0.280 68.409 68.868 -0.297 0.000 0.865 103 T HN 0.413 nan 8.240 nan 0.000 0.435 104 E N 0.778 120.933 120.200 -0.075 0.000 2.077 104 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 104 E C 2.498 179.115 176.600 0.029 0.000 0.989 104 E CA 1.155 57.546 56.400 -0.015 0.000 0.800 104 E CB -0.195 29.488 29.700 -0.030 0.000 0.746 104 E HN 0.335 nan 8.360 nan 0.000 0.452 105 S N 0.320 116.022 115.700 0.003 0.000 2.343 105 S HA -0.152 4.317 4.470 -0.002 0.000 0.219 105 S C 2.180 176.835 174.600 0.091 0.000 1.033 105 S CA 1.207 59.438 58.200 0.051 0.000 1.014 105 S CB -0.273 62.934 63.200 0.012 0.000 0.915 105 S HN 0.084 nan 8.310 nan 0.000 0.435 106 V N 2.350 122.279 119.914 0.026 0.000 2.231 106 V HA -0.215 3.905 4.120 -0.002 0.000 0.248 106 V C 2.500 178.603 176.094 0.016 0.000 1.054 106 V CA 2.267 64.572 62.300 0.008 0.000 1.015 106 V CB -0.821 31.003 31.823 0.001 0.000 0.638 106 V HN 0.497 nan 8.190 nan 0.000 0.444 107 L N -1.330 119.924 121.223 0.052 0.000 2.042 107 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 107 L C 2.484 179.473 176.870 0.199 0.000 1.076 107 L CA 2.209 57.125 54.840 0.126 0.000 0.749 107 L CB -0.747 41.401 42.059 0.148 0.000 0.893 107 L HN 0.487 nan 8.230 nan 0.000 0.432 108 Y N 0.845 121.174 120.300 0.048 0.000 2.128 108 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 108 Y C 2.638 178.558 175.900 0.033 0.000 1.154 108 Y CA 2.258 60.377 58.100 0.033 0.000 1.149 108 Y CB -0.643 37.813 38.460 -0.007 0.000 0.976 108 Y HN 0.049 nan 8.280 nan 0.000 0.505 109 T N 1.598 116.089 114.554 -0.104 0.000 2.777 109 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 109 T C 2.060 176.694 174.700 -0.111 0.000 1.040 109 T CA 1.688 63.682 62.100 -0.177 0.000 1.141 109 T CB -0.533 68.354 68.868 0.033 0.000 0.868 109 T HN 0.303 nan 8.240 nan 0.000 0.444 110 L N 0.027 121.195 121.223 -0.093 0.000 1.970 110 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 110 L C 2.575 179.360 176.870 -0.142 0.000 1.071 110 L CA 1.754 56.512 54.840 -0.138 0.000 0.751 110 L CB -0.697 41.184 42.059 -0.296 0.000 0.889 110 L HN 0.322 nan 8.230 nan 0.000 0.432 111 H N -0.603 118.396 119.070 -0.118 0.000 2.422 111 H HA -0.122 4.433 4.556 -0.002 0.000 0.298 111 H C 2.228 177.466 175.328 -0.150 0.000 1.098 111 H CA 1.305 57.290 56.048 -0.106 0.000 1.315 111 H CB -0.088 29.624 29.762 -0.082 0.000 1.382 111 H HN 0.385 nan 8.280 nan 0.000 0.523 112 A N 0.140 122.857 122.820 -0.172 0.000 1.902 112 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 112 A C 2.515 180.015 177.584 -0.141 0.000 1.181 112 A CA 1.724 53.596 52.037 -0.275 0.000 0.623 112 A CB -0.716 17.927 19.000 -0.594 0.000 0.818 112 A HN 0.260 nan 8.150 nan 0.000 0.443 113 V N 0.074 119.938 119.914 -0.084 0.000 2.548 113 V HA -0.193 3.926 4.120 -0.002 0.000 0.249 113 V C 2.457 178.546 176.094 -0.009 0.000 1.055 113 V CA 2.112 64.400 62.300 -0.020 0.000 1.065 113 V CB -0.590 31.285 31.823 0.088 0.000 0.681 113 V HN 0.650 nan 8.190 nan 0.000 0.462 114 K N -0.009 120.381 120.400 -0.017 0.000 2.147 114 K HA -0.211 4.108 4.320 -0.002 0.000 0.205 114 K C 1.724 178.318 176.600 -0.008 0.000 1.049 114 K CA 1.722 57.995 56.287 -0.023 0.000 0.936 114 K CB -0.102 32.351 32.500 -0.079 0.000 0.722 114 K HN 0.473 nan 8.250 nan 0.000 0.446 115 D N 0.386 120.782 120.400 -0.007 0.000 2.137 115 D HA -0.135 4.504 4.640 -0.002 0.000 0.202 115 D C 1.761 178.059 176.300 -0.003 0.000 0.970 115 D CA 0.858 54.859 54.000 0.002 0.000 0.837 115 D CB -0.061 40.742 40.800 0.004 0.000 0.981 115 D HN 0.223 nan 8.370 nan 0.000 0.475 116 E N 0.756 120.947 120.200 -0.014 0.000 2.209 116 E HA -0.078 4.271 4.350 -0.002 0.000 0.196 116 E C 0.607 177.199 176.600 -0.014 0.000 0.993 116 E CA 0.440 56.833 56.400 -0.011 0.000 0.819 116 E CB -0.141 29.546 29.700 -0.021 0.000 0.745 116 E HN 0.289 nan 8.360 nan 0.000 0.477 117 I N 0.522 121.082 120.570 -0.016 0.000 2.243 117 I HA 0.316 4.485 4.170 -0.002 0.000 0.289 117 I C -0.002 176.110 176.117 -0.008 0.000 1.140 117 I CA -0.016 61.274 61.300 -0.016 0.000 1.289 117 I CB 0.404 38.393 38.000 -0.018 0.000 1.498 117 I HN 0.049 nan 8.210 nan 0.000 0.561 118 A N 4.151 126.968 122.820 -0.005 0.000 3.066 118 A HA 0.320 4.639 4.320 -0.002 0.000 0.194 118 A C 0.463 178.047 177.584 -0.000 0.000 0.972 118 A CA -0.682 51.354 52.037 -0.001 0.000 1.183 118 A CB 0.087 19.089 19.000 0.004 0.000 1.269 118 A HN 0.317 nan 8.150 nan 0.000 0.567 119 R N 0.000 120.498 120.500 -0.004 0.000 2.786 119 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 119 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 119 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535