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 1nb3_1_L DATA FIRST_RESID 6 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYXXGKL EAVQYKTQVV DATA SEQUENCE AGTNYYIKVR AGDXXXXXXX XXXXXXXXXX XXXXXXNKYM HLKVFKLPGN DATA SEQUENCE EDLVLTGYQD KNKDDELTGF 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.280 176.300 -0.034 0.000 1.140 6 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 6 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 7 I N 1.596 122.144 120.570 -0.037 0.000 3.062 7 I HA 0.916 5.086 4.170 0.000 0.000 0.318 7 I C -2.318 173.780 176.117 -0.032 0.000 1.026 7 I CA -2.066 59.216 61.300 -0.031 0.000 1.096 7 I CB 1.429 39.411 38.000 -0.030 0.000 1.348 7 I HN 0.494 nan 8.210 nan 0.000 0.543 8 P HA 0.372 nan 4.420 nan 0.000 0.293 8 P C 0.169 177.451 177.300 -0.029 0.000 1.313 8 P CA 0.282 63.367 63.100 -0.026 0.000 0.787 8 P CB 1.346 33.034 31.700 -0.020 0.000 0.910 9 G N 2.167 110.946 108.800 -0.034 0.000 2.179 9 G HA2 -0.119 3.841 3.960 0.000 0.000 0.220 9 G HA3 -0.119 3.841 3.960 0.000 0.000 0.220 9 G C 0.549 175.416 174.900 -0.055 0.000 0.990 9 G CA -0.261 44.817 45.100 -0.036 0.000 0.646 9 G HN 0.858 nan 8.290 nan 0.000 0.517 10 G N -0.620 108.140 108.800 -0.067 0.000 2.535 10 G HA2 0.652 4.612 3.960 0.000 0.000 0.303 10 G HA3 0.652 4.612 3.960 0.000 0.000 0.303 10 G C 0.399 175.216 174.900 -0.137 0.000 1.237 10 G CA -0.874 44.169 45.100 -0.096 0.000 0.986 10 G HN 0.504 nan 8.290 nan 0.000 0.494 11 L N 0.728 121.834 121.223 -0.195 0.000 2.452 11 L HA 0.180 4.520 4.340 0.000 0.000 0.267 11 L C 1.563 178.334 176.870 -0.165 0.000 1.188 11 L CA -0.334 54.355 54.840 -0.251 0.000 0.821 11 L CB 1.090 42.942 42.059 -0.345 0.000 1.102 11 L HN 0.768 nan 8.230 nan 0.000 0.470 12 S N 1.537 117.143 115.700 -0.157 0.000 2.484 12 S HA 0.095 4.565 4.470 0.000 0.000 0.256 12 S C -0.094 174.425 174.600 -0.134 0.000 1.223 12 S CA -0.526 57.597 58.200 -0.129 0.000 1.002 12 S CB 0.621 63.743 63.200 -0.130 0.000 1.043 12 S HN 0.640 nan 8.310 nan 0.000 0.517 13 E N -0.021 120.099 120.200 -0.134 0.000 2.266 13 E HA 0.559 4.909 4.350 0.000 0.000 0.277 13 E C -0.049 176.448 176.600 -0.172 0.000 1.018 13 E CA -0.658 55.669 56.400 -0.121 0.000 0.840 13 E CB 1.182 30.826 29.700 -0.094 0.000 1.082 13 E HN 0.825 nan 8.360 nan 0.000 0.395 14 A N 3.650 126.388 122.820 -0.137 0.000 2.492 14 A HA 0.330 4.650 4.320 0.000 0.000 0.236 14 A C -0.808 176.664 177.584 -0.186 0.000 1.078 14 A CA 0.121 52.069 52.037 -0.149 0.000 0.773 14 A CB 0.175 19.134 19.000 -0.069 0.000 1.023 14 A HN 0.586 nan 8.150 nan 0.000 0.504 15 K N 0.813 121.083 120.400 -0.217 0.000 2.572 15 K HA 0.482 4.802 4.320 0.000 0.000 0.263 15 K C -3.202 173.441 176.600 0.071 0.000 0.932 15 K CA -1.522 54.684 56.287 -0.135 0.000 0.838 15 K CB 1.260 33.602 32.500 -0.264 0.000 1.366 15 K HN 0.383 nan 8.250 nan 0.000 0.425 16 P HA 0.069 nan 4.420 nan 0.000 0.269 16 P C -0.433 177.019 177.300 0.254 0.000 1.209 16 P CA -0.271 62.925 63.100 0.160 0.000 0.776 16 P CB 0.766 32.527 31.700 0.101 0.000 0.876 17 A N 2.981 125.922 122.820 0.201 0.000 2.409 17 A HA 0.461 4.781 4.320 0.000 0.000 0.246 17 A C 0.707 178.315 177.584 0.040 0.000 1.099 17 A CA 0.592 52.696 52.037 0.111 0.000 0.789 17 A CB -0.564 18.457 19.000 0.035 0.000 1.053 17 A HN 0.720 nan 8.150 nan 0.000 0.503 18 T N -3.269 111.252 114.554 -0.055 0.000 2.883 18 T HA 0.597 4.947 4.350 0.000 0.000 0.296 18 T C -2.604 172.044 174.700 -0.087 0.000 1.117 18 T CA -1.456 60.613 62.100 -0.051 0.000 1.006 18 T CB 1.570 70.403 68.868 -0.059 0.000 1.191 18 T HN 0.209 nan 8.240 nan 0.000 0.508 19 P HA -0.049 nan 4.420 nan 0.000 0.224 19 P C 0.983 178.224 177.300 -0.099 0.000 1.142 19 P CA 0.830 63.888 63.100 -0.069 0.000 0.778 19 P CB 0.203 31.875 31.700 -0.048 0.000 0.764 20 E N -0.778 119.345 120.200 -0.128 0.000 2.276 20 E HA -0.049 4.301 4.350 0.000 0.000 0.193 20 E C 1.650 178.100 176.600 -0.249 0.000 0.983 20 E CA 0.467 56.770 56.400 -0.161 0.000 0.861 20 E CB 0.042 29.658 29.700 -0.139 0.000 0.817 20 E HN 0.100 nan 8.360 nan 0.000 0.485 21 I N 1.063 121.458 120.570 -0.292 0.000 2.333 21 I HA -0.164 4.006 4.170 0.000 0.000 0.246 21 I C 2.511 178.484 176.117 -0.240 0.000 1.106 21 I CA 0.833 61.912 61.300 -0.370 0.000 1.411 21 I CB -1.132 36.619 38.000 -0.415 0.000 1.082 21 I HN 0.170 nan 8.210 nan 0.000 0.420 22 Q N 1.645 121.347 119.800 -0.163 0.000 2.124 22 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 22 Q C 2.112 178.038 176.000 -0.124 0.000 0.977 22 Q CA 1.728 57.461 55.803 -0.117 0.000 0.850 22 Q CB -0.272 28.416 28.738 -0.082 0.000 0.901 22 Q HN 0.436 nan 8.270 nan 0.000 0.429 23 E N -0.408 119.711 120.200 -0.135 0.000 2.058 23 E HA -0.197 4.153 4.350 0.000 0.000 0.194 23 E C 1.908 178.421 176.600 -0.146 0.000 0.997 23 E CA 1.535 57.860 56.400 -0.124 0.000 0.801 23 E CB -0.189 29.438 29.700 -0.122 0.000 0.746 23 E HN 0.503 nan 8.360 nan 0.000 0.450 24 I N 0.266 120.711 120.570 -0.207 0.000 2.252 24 I HA -0.248 3.922 4.170 0.000 0.000 0.245 24 I C 2.428 178.442 176.117 -0.173 0.000 1.102 24 I CA 0.547 61.708 61.300 -0.232 0.000 1.385 24 I CB -0.216 37.545 38.000 -0.399 0.000 1.064 24 I HN 0.021 nan 8.210 nan 0.000 0.414 25 V N 1.090 120.907 119.914 -0.161 0.000 2.287 25 V HA -0.315 3.805 4.120 0.000 0.000 0.248 25 V C 2.117 178.151 176.094 -0.100 0.000 1.053 25 V CA 2.136 64.364 62.300 -0.120 0.000 1.027 25 V CB -0.691 31.069 31.823 -0.105 0.000 0.646 25 V HN 0.416 nan 8.190 nan 0.000 0.447 26 D N 0.042 120.386 120.400 -0.093 0.000 2.123 26 D HA -0.170 4.470 4.640 0.000 0.000 0.196 26 D C 2.220 178.481 176.300 -0.066 0.000 0.992 26 D CA 1.357 55.314 54.000 -0.072 0.000 0.833 26 D CB -0.232 40.529 40.800 -0.065 0.000 0.954 26 D HN 0.478 nan 8.370 nan 0.000 0.455 27 K N 0.123 120.478 120.400 -0.075 0.000 2.103 27 K HA 0.011 4.331 4.320 0.000 0.000 0.204 27 K C 1.928 178.494 176.600 -0.057 0.000 1.052 27 K CA 0.315 56.563 56.287 -0.064 0.000 0.945 27 K CB 0.068 32.524 32.500 -0.074 0.000 0.722 27 K HN -0.044 nan 8.250 nan 0.000 0.443 28 V N 1.685 121.558 119.914 -0.069 0.000 3.623 28 V HA -0.060 4.060 4.120 0.000 0.000 0.271 28 V C 2.005 178.061 176.094 -0.064 0.000 1.248 28 V CA 0.743 63.008 62.300 -0.058 0.000 1.156 28 V CB -0.195 31.591 31.823 -0.060 0.000 0.870 28 V HN 0.225 nan 8.190 nan 0.000 0.453 29 K N 1.190 121.547 120.400 -0.072 0.000 2.032 29 K HA -0.147 4.173 4.320 0.000 0.000 0.209 29 K C -0.564 176.003 176.600 -0.055 0.000 1.048 29 K CA 1.841 58.077 56.287 -0.084 0.000 0.927 29 K CB -0.967 31.493 32.500 -0.067 0.000 0.712 29 K HN 0.374 nan 8.250 nan 0.000 0.441 30 P HA -0.128 nan 4.420 nan 0.000 0.231 30 P C 0.362 177.657 177.300 -0.009 0.000 1.154 30 P CA 1.178 64.272 63.100 -0.011 0.000 0.762 30 P CB 0.016 31.709 31.700 -0.011 0.000 0.790 31 Q N -2.019 117.768 119.800 -0.023 0.000 2.394 31 Q HA 0.110 4.450 4.340 0.000 0.000 0.218 31 Q C 1.954 177.932 176.000 -0.037 0.000 0.907 31 Q CA 0.170 55.966 55.803 -0.011 0.000 0.919 31 Q CB -0.428 28.311 28.738 0.001 0.000 1.051 31 Q HN 0.296 nan 8.270 nan 0.000 0.538 32 L N 1.481 122.644 121.223 -0.101 0.000 1.961 32 L HA -0.207 4.133 4.340 0.000 0.000 0.210 32 L C 2.142 178.951 176.870 -0.102 0.000 1.072 32 L CA 1.595 56.294 54.840 -0.235 0.000 0.749 32 L CB -0.150 41.667 42.059 -0.403 0.000 0.889 32 L HN 0.251 nan 8.230 nan 0.000 0.432 33 E N -0.526 119.697 120.200 0.038 0.000 2.114 33 E HA -0.322 4.028 4.350 0.000 0.000 0.199 33 E C 1.975 178.609 176.600 0.057 0.000 1.008 33 E CA 1.612 58.103 56.400 0.152 0.000 0.810 33 E CB -0.205 29.578 29.700 0.138 0.000 0.739 33 E HN 0.493 nan 8.360 nan 0.000 0.456 34 E N 1.542 121.758 120.200 0.026 0.000 2.012 34 E HA -0.233 4.117 4.350 0.000 0.000 0.197 34 E C 1.922 178.542 176.600 0.032 0.000 1.007 34 E CA 1.309 57.724 56.400 0.025 0.000 0.816 34 E CB -0.000 29.713 29.700 0.023 0.000 0.762 34 E HN 0.141 nan 8.360 nan 0.000 0.451 35 K N -0.449 119.972 120.400 0.034 0.000 2.173 35 K HA -0.165 4.155 4.320 0.000 0.000 0.207 35 K C 2.129 178.779 176.600 0.082 0.000 1.046 35 K CA 1.875 58.211 56.287 0.083 0.000 0.929 35 K CB -0.297 32.301 32.500 0.164 0.000 0.720 35 K HN 0.361 nan 8.250 nan 0.000 0.453 36 T N -2.670 111.899 114.554 0.025 0.000 3.023 36 T HA 0.036 4.387 4.350 0.000 0.000 0.253 36 T C 0.471 175.191 174.700 0.032 0.000 1.038 36 T CA 0.087 62.214 62.100 0.044 0.000 0.962 36 T CB -0.053 68.830 68.868 0.026 0.000 1.018 36 T HN 0.193 nan 8.240 nan 0.000 0.521 37 N N 1.596 120.310 118.700 0.023 0.000 2.725 37 N HA -0.212 4.528 4.740 0.000 0.000 0.251 37 N C -0.646 174.843 175.510 -0.034 0.000 1.031 37 N CA 1.056 54.106 53.050 0.001 0.000 0.720 37 N CB -1.478 37.011 38.487 0.004 0.000 0.930 37 N HN 0.913 nan 8.380 nan 0.000 0.543 38 E N -0.129 120.039 120.200 -0.053 0.000 2.281 38 E HA 0.268 4.618 4.350 0.000 0.000 0.266 38 E C -1.193 175.246 176.600 -0.269 0.000 0.893 38 E CA -0.589 55.689 56.400 -0.203 0.000 0.798 38 E CB 0.904 30.412 29.700 -0.320 0.000 1.245 38 E HN 0.212 nan 8.360 nan 0.000 0.410 39 T N 4.012 118.424 114.554 -0.237 0.000 2.727 39 T HA 0.212 4.562 4.350 0.000 0.000 0.295 39 T C -0.610 173.933 174.700 -0.261 0.000 0.915 39 T CA 0.137 62.151 62.100 -0.143 0.000 1.066 39 T CB -0.233 68.588 68.868 -0.080 0.000 0.891 39 T HN 0.254 nan 8.240 nan 0.000 0.516 44 K N 0.366 120.776 120.400 0.017 0.000 2.451 44 K HA 0.296 4.616 4.320 0.000 0.000 0.280 44 K C -1.049 175.548 176.600 -0.006 0.000 1.020 44 K CA -0.085 56.203 56.287 0.001 0.000 1.008 44 K CB 1.324 33.818 32.500 -0.009 0.000 0.917 44 K HN 0.139 nan 8.250 nan 0.000 0.478 45 L N 3.032 124.241 121.223 -0.023 0.000 2.272 45 L HA 0.214 4.554 4.340 0.000 0.000 0.284 45 L C 0.285 177.118 176.870 -0.061 0.000 1.045 45 L CA -0.022 54.788 54.840 -0.050 0.000 0.842 45 L CB 0.928 42.941 42.059 -0.078 0.000 1.224 45 L HN 0.734 nan 8.230 nan 0.000 0.430 46 E N 2.372 122.530 120.200 -0.070 0.000 2.259 46 E HA 0.504 4.854 4.350 0.000 0.000 0.281 46 E C -0.534 176.029 176.600 -0.062 0.000 1.037 46 E CA -0.592 55.771 56.400 -0.063 0.000 0.854 46 E CB 1.062 30.727 29.700 -0.058 0.000 1.051 46 E HN 0.660 nan 8.360 nan 0.000 0.409 47 A N 4.547 127.342 122.820 -0.042 0.000 2.310 47 A HA 0.232 4.552 4.320 0.000 0.000 0.300 47 A C 0.868 178.460 177.584 0.013 0.000 1.269 47 A CA -0.413 51.612 52.037 -0.020 0.000 0.909 47 A CB 0.263 19.237 19.000 -0.044 0.000 1.144 47 A HN 0.608 nan 8.150 nan 0.000 0.540 48 V N 0.757 120.698 119.914 0.045 0.000 2.581 48 V HA 0.176 4.296 4.120 0.000 0.000 0.240 48 V C 0.637 176.808 176.094 0.127 0.000 1.054 48 V CA 1.178 63.527 62.300 0.082 0.000 1.076 48 V CB -0.943 30.941 31.823 0.101 0.000 0.748 48 V HN 0.806 nan 8.190 nan 0.000 0.474 49 Q N -0.518 119.379 119.800 0.161 0.000 2.451 49 Q HA 0.604 4.944 4.340 0.000 0.000 0.281 49 Q C -1.540 174.615 176.000 0.259 0.000 1.099 49 Q CA -0.969 54.944 55.803 0.184 0.000 0.806 49 Q CB 2.709 31.538 28.738 0.151 0.000 1.419 49 Q HN 0.626 nan 8.270 nan 0.000 0.427 50 Y N -0.437 119.904 120.300 0.068 0.000 2.670 50 Y HA 0.726 5.276 4.550 0.000 0.000 0.334 50 Y C -1.976 173.977 175.900 0.089 0.000 1.185 50 Y CA -0.819 57.336 58.100 0.092 0.000 1.053 50 Y CB 1.638 40.161 38.460 0.105 0.000 1.298 50 Y HN 0.631 nan 8.280 nan 0.000 0.459 51 K N 0.881 121.288 120.400 0.012 0.000 2.555 51 K HA 0.675 4.995 4.320 0.000 0.000 0.279 51 K C -1.619 175.059 176.600 0.129 0.000 0.986 51 K CA -0.818 55.375 56.287 -0.157 0.000 0.880 51 K CB 2.529 34.968 32.500 -0.101 0.000 1.474 51 K HN 0.915 nan 8.250 nan 0.000 0.433 52 T N -1.788 112.764 114.554 -0.003 0.000 2.865 52 T HA 0.520 4.870 4.350 0.000 0.000 0.294 52 T C -1.227 173.436 174.700 -0.063 0.000 1.119 52 T CA -0.928 61.181 62.100 0.016 0.000 1.007 52 T CB 2.207 71.071 68.868 -0.007 0.000 1.225 52 T HN 0.558 nan 8.240 nan 0.000 0.515 53 Q N 0.408 120.174 119.800 -0.057 0.000 2.340 53 Q HA 0.609 4.949 4.340 0.000 0.000 0.276 53 Q C -2.093 173.887 176.000 -0.035 0.000 1.048 53 Q CA -0.827 54.950 55.803 -0.043 0.000 0.832 53 Q CB 2.612 31.358 28.738 0.013 0.000 1.373 53 Q HN 0.658 nan 8.270 nan 0.000 0.409 54 V N 4.447 124.344 119.914 -0.029 0.000 2.394 54 V HA 0.522 4.642 4.120 0.000 0.000 0.282 54 V C 0.290 176.389 176.094 0.007 0.000 1.031 54 V CA -0.154 62.138 62.300 -0.014 0.000 0.881 54 V CB 0.996 32.808 31.823 -0.018 0.000 0.982 54 V HN 0.670 nan 8.190 nan 0.000 0.451 55 V N 2.486 122.422 119.914 0.035 0.000 3.856 55 V HA 0.837 4.957 4.120 0.000 0.000 0.302 55 V C 0.452 176.578 176.094 0.054 0.000 1.389 55 V CA -0.576 61.745 62.300 0.034 0.000 0.964 55 V CB 1.337 33.180 31.823 0.034 0.000 1.227 55 V HN 0.760 nan 8.190 nan 0.000 0.474 56 A N 0.075 122.928 122.820 0.055 0.000 3.056 56 A HA 0.804 5.124 4.320 0.000 0.000 0.274 56 A C 0.741 178.436 177.584 0.186 0.000 1.661 56 A CA 0.710 52.792 52.037 0.076 0.000 1.363 56 A CB -1.428 17.597 19.000 0.043 0.000 1.139 56 A HN 2.408 nan 8.150 nan 0.000 0.598 57 G N -0.323 108.588 108.800 0.185 0.000 2.295 57 G HA2 0.363 4.323 3.960 0.000 0.000 0.155 57 G HA3 0.363 4.323 3.960 0.000 0.000 0.155 57 G C -0.567 174.420 174.900 0.146 0.000 1.307 57 G CA 0.025 45.264 45.100 0.232 0.000 1.140 57 G HN 1.100 nan 8.290 nan 0.000 0.470 58 T N 1.204 115.849 114.554 0.151 0.000 3.705 58 T HA 0.511 4.861 4.350 0.000 0.000 0.342 58 T C -1.388 173.307 174.700 -0.008 0.000 1.043 58 T CA -0.822 61.265 62.100 -0.022 0.000 1.071 58 T CB 1.464 70.212 68.868 -0.201 0.000 1.124 58 T HN 0.569 nan 8.240 nan 0.000 0.467 59 N N 1.936 120.665 118.700 0.048 0.000 2.455 59 N HA 0.488 5.228 4.740 0.000 0.000 0.280 59 N C -1.253 174.293 175.510 0.059 0.000 1.055 59 N CA -0.328 52.794 53.050 0.120 0.000 0.961 59 N CB 0.675 39.307 38.487 0.242 0.000 1.121 59 N HN 0.543 nan 8.380 nan 0.000 0.476 60 Y N 1.514 121.858 120.300 0.074 0.000 2.393 60 Y HA 0.369 4.919 4.550 0.000 0.000 0.341 60 Y C -0.632 175.274 175.900 0.011 0.000 0.988 60 Y CA -0.785 57.419 58.100 0.174 0.000 1.078 60 Y CB 1.163 39.677 38.460 0.091 0.000 1.203 60 Y HN 0.370 nan 8.280 nan 0.000 0.453 61 Y N 3.761 124.178 120.300 0.195 0.000 2.388 61 Y HA 0.545 5.095 4.550 -0.000 0.000 0.328 61 Y C -0.515 175.465 175.900 0.133 0.000 0.963 61 Y CA -1.417 56.736 58.100 0.088 0.000 1.240 61 Y CB 0.628 39.081 38.460 -0.012 0.000 1.118 61 Y HN 0.403 nan 8.280 nan 0.000 0.484 62 I N 3.476 124.186 120.570 0.233 0.000 2.441 62 I HA 0.357 4.527 4.170 0.000 0.000 0.295 62 I C -0.166 176.064 176.117 0.187 0.000 0.994 62 I CA -1.063 60.354 61.300 0.195 0.000 1.144 62 I CB 1.844 39.913 38.000 0.114 0.000 1.314 62 I HN 0.373 nan 8.210 nan 0.000 0.445 63 K N 6.601 127.118 120.400 0.194 0.000 2.227 63 K HA 0.592 4.912 4.320 0.000 0.000 0.280 63 K C -1.118 175.596 176.600 0.191 0.000 1.041 63 K CA -0.446 56.034 56.287 0.321 0.000 0.905 63 K CB 1.331 34.035 32.500 0.340 0.000 1.068 63 K HN 0.532 nan 8.250 nan 0.000 0.470 64 V N 1.891 121.884 119.914 0.132 0.000 2.638 64 V HA 0.579 4.699 4.120 0.000 0.000 0.306 64 V C -0.674 175.279 176.094 -0.235 0.000 1.052 64 V CA -1.160 61.117 62.300 -0.039 0.000 0.885 64 V CB 1.620 33.420 31.823 -0.038 0.000 0.999 64 V HN 0.713 nan 8.190 nan 0.000 0.424 65 R N 2.546 122.831 120.500 -0.359 0.000 2.349 65 R HA 0.904 5.244 4.340 0.000 0.000 0.299 65 R C -0.247 175.899 176.300 -0.256 0.000 1.027 65 R CA 0.415 56.178 56.100 -0.563 0.000 0.958 65 R CB 1.556 31.539 30.300 -0.529 0.000 1.047 65 R HN 1.259 nan 8.270 nan 0.000 0.468 66 A N 1.306 124.013 122.820 -0.188 0.000 2.599 66 A HA 0.612 4.932 4.320 0.000 0.000 0.290 66 A C 0.371 177.952 177.584 -0.005 0.000 1.101 66 A CA -0.043 51.964 52.037 -0.051 0.000 0.674 66 A CB 0.809 19.823 19.000 0.024 0.000 1.277 66 A HN 0.763 nan 8.150 nan 0.000 0.419 67 G N 0.283 109.093 108.800 0.017 0.000 2.698 67 G HA2 -0.191 3.769 3.960 0.000 0.000 0.337 67 G HA3 -0.191 3.769 3.960 0.000 0.000 0.337 67 G C 0.259 175.171 174.900 0.019 0.000 1.196 67 G CA 1.793 46.904 45.100 0.019 0.000 0.965 67 G HN 1.536 nan 8.290 nan 0.000 0.550 93 K N 1.196 121.698 120.400 0.169 0.000 2.249 93 K HA 0.230 4.550 4.320 0.000 0.000 0.280 93 K C -1.352 175.335 176.600 0.146 0.000 1.033 93 K CA 0.112 56.504 56.287 0.176 0.000 0.946 93 K CB 0.570 33.127 32.500 0.095 0.000 1.005 93 K HN 0.094 nan 8.250 nan 0.000 0.469 94 Y N 4.014 124.322 120.300 0.015 0.000 2.338 94 Y HA 0.335 4.885 4.550 0.000 0.000 0.333 94 Y C -0.026 175.851 175.900 -0.039 0.000 0.968 94 Y CA -0.933 57.169 58.100 0.004 0.000 1.123 94 Y CB 1.904 40.361 38.460 -0.005 0.000 1.165 94 Y HN 0.401 nan 8.280 nan 0.000 0.452 95 M N 2.530 122.182 119.600 0.087 0.000 2.664 95 M HA 0.462 4.942 4.480 0.000 0.000 0.314 95 M C -1.236 175.198 176.300 0.224 0.000 1.200 95 M CA -0.610 54.732 55.300 0.070 0.000 0.916 95 M CB 2.299 34.925 32.600 0.043 0.000 1.717 95 M HN 0.622 nan 8.290 nan 0.000 0.470 96 H N 1.450 120.628 119.070 0.180 0.000 2.762 96 H HA 0.410 4.966 4.556 0.000 0.000 0.310 96 H C -1.432 174.076 175.328 0.300 0.000 1.004 96 H CA -0.940 55.261 56.048 0.255 0.000 1.267 96 H CB 0.996 30.950 29.762 0.320 0.000 1.437 96 H HN 0.215 nan 8.280 nan 0.000 0.498 97 L N 3.316 124.728 121.223 0.315 0.000 2.312 97 L HA 0.234 4.574 4.340 0.000 0.000 0.281 97 L C 0.331 177.265 176.870 0.105 0.000 1.070 97 L CA -0.163 54.802 54.840 0.208 0.000 0.805 97 L CB 1.081 43.192 42.059 0.086 0.000 1.174 97 L HN 0.485 nan 8.230 nan 0.000 0.434 98 K N 2.954 123.353 120.400 -0.002 0.000 2.334 98 K HA 0.540 4.860 4.320 0.000 0.000 0.265 98 K C -1.429 175.064 176.600 -0.177 0.000 1.039 98 K CA -0.446 55.634 56.287 -0.346 0.000 0.920 98 K CB 0.712 32.826 32.500 -0.644 0.000 1.160 98 K HN 0.439 nan 8.250 nan 0.000 0.451 99 V N 5.092 124.949 119.914 -0.094 0.000 2.347 99 V HA 0.328 4.448 4.120 0.000 0.000 0.280 99 V C -0.326 175.870 176.094 0.170 0.000 1.021 99 V CA -1.011 61.316 62.300 0.045 0.000 0.847 99 V CB 0.512 32.353 31.823 0.031 0.000 0.990 99 V HN 0.625 nan 8.190 nan 0.000 0.444 100 F N 5.187 125.139 119.950 0.004 0.000 2.424 100 F HA 0.551 5.078 4.527 -0.000 0.000 0.356 100 F C 0.349 176.189 175.800 0.067 0.000 1.110 100 F CA 0.003 58.014 58.000 0.019 0.000 1.161 100 F CB 0.550 39.538 39.000 -0.019 0.000 1.115 100 F HN 0.543 nan 8.300 nan 0.000 0.507 101 K N 5.576 125.529 120.400 -0.745 0.000 2.354 101 K HA 0.594 4.914 4.320 0.000 0.000 0.238 101 K C -1.293 174.694 176.600 -1.022 0.000 1.068 101 K CA -0.838 55.020 56.287 -0.715 0.000 0.925 101 K CB 1.428 33.862 32.500 -0.110 0.000 1.286 101 K HN 0.721 nan 8.250 nan 0.000 0.500 102 L N 1.814 123.041 121.223 0.006 0.000 2.343 102 L HA 0.280 4.620 4.340 0.000 0.000 0.275 102 L C -1.637 175.230 176.870 -0.005 0.000 1.056 102 L CA -1.918 52.929 54.840 0.012 0.000 0.804 102 L CB 1.274 43.358 42.059 0.042 0.000 1.203 102 L HN 0.610 nan 8.230 nan 0.000 0.440 103 P HA -0.180 nan 4.420 nan 0.000 0.219 103 P C 0.498 177.796 177.300 -0.003 0.000 1.153 103 P CA 0.888 63.984 63.100 -0.008 0.000 0.865 103 P CB -0.006 31.692 31.700 -0.002 0.000 0.788 104 G N 0.264 109.067 108.800 0.005 0.000 2.298 104 G HA2 0.010 3.970 3.960 0.000 0.000 0.263 104 G HA3 0.010 3.970 3.960 0.000 0.000 0.263 104 G C -0.325 174.580 174.900 0.009 0.000 1.229 104 G CA -0.084 45.021 45.100 0.008 0.000 0.976 104 G HN 0.194 nan 8.290 nan 0.000 0.459 105 N N 1.612 120.316 118.700 0.006 0.000 2.707 105 N HA 0.242 4.982 4.740 0.000 0.000 0.235 105 N C -0.331 175.180 175.510 0.002 0.000 1.028 105 N CA -0.379 52.671 53.050 -0.000 0.000 0.906 105 N CB 0.683 39.170 38.487 -0.000 0.000 1.131 105 N HN 0.556 nan 8.380 nan 0.000 0.509 106 E N 1.608 121.805 120.200 -0.006 0.000 2.359 106 E HA 0.296 4.646 4.350 0.000 0.000 0.266 106 E C -0.997 175.585 176.600 -0.030 0.000 0.920 106 E CA -0.584 55.814 56.400 -0.003 0.000 0.788 106 E CB 1.659 31.370 29.700 0.018 0.000 1.279 106 E HN 0.493 nan 8.360 nan 0.000 0.438 107 D N -0.029 120.355 120.400 -0.027 0.000 2.560 107 D HA 0.359 4.999 4.640 0.000 0.000 0.277 107 D C -0.581 175.675 176.300 -0.073 0.000 1.194 107 D CA -0.462 53.512 54.000 -0.043 0.000 1.092 107 D CB 0.726 41.512 40.800 -0.024 0.000 1.169 107 D HN 0.152 nan 8.370 nan 0.000 0.607 108 L N 1.430 122.613 121.223 -0.066 0.000 2.270 108 L HA 0.317 4.657 4.340 0.000 0.000 0.286 108 L C -0.977 175.877 176.870 -0.028 0.000 1.059 108 L CA -0.661 54.132 54.840 -0.077 0.000 0.839 108 L CB 0.625 42.635 42.059 -0.083 0.000 1.221 108 L HN 0.094 nan 8.230 nan 0.000 0.431 109 V N 4.280 124.200 119.914 0.010 0.000 2.498 109 V HA 0.178 4.298 4.120 0.000 0.000 0.279 109 V C 0.207 176.348 176.094 0.079 0.000 1.048 109 V CA -0.566 61.779 62.300 0.075 0.000 0.967 109 V CB 1.700 33.626 31.823 0.170 0.000 0.988 109 V HN 0.521 nan 8.190 nan 0.000 0.473 110 L N 5.332 126.592 121.223 0.063 0.000 2.312 110 L HA 0.295 4.635 4.340 0.000 0.000 0.287 110 L C 1.386 178.307 176.870 0.084 0.000 1.091 110 L CA 0.051 54.931 54.840 0.066 0.000 0.846 110 L CB 1.045 43.146 42.059 0.069 0.000 1.219 110 L HN 0.935 nan 8.230 nan 0.000 0.439 111 T N 0.254 114.841 114.554 0.054 0.000 3.188 111 T HA 0.506 4.856 4.350 0.000 0.000 0.250 111 T C 0.522 175.227 174.700 0.008 0.000 1.077 111 T CA 0.113 62.229 62.100 0.027 0.000 0.967 111 T CB -0.059 68.804 68.868 -0.008 0.000 1.006 111 T HN 0.734 nan 8.240 nan 0.000 0.552 112 G N 0.695 109.530 108.800 0.058 0.000 2.402 112 G HA2 0.451 4.411 3.960 0.000 0.000 0.301 112 G HA3 0.451 4.411 3.960 0.000 0.000 0.301 112 G C -1.644 173.392 174.900 0.227 0.000 1.615 112 G CA -0.967 44.185 45.100 0.085 0.000 0.889 112 G HN 0.521 nan 8.290 nan 0.000 0.647 113 Y N -1.069 119.367 120.300 0.226 0.000 2.581 113 Y HA 0.900 5.450 4.550 0.000 0.000 0.345 113 Y C -0.524 175.468 175.900 0.154 0.000 1.036 113 Y CA -1.415 56.808 58.100 0.205 0.000 1.042 113 Y CB 1.945 40.456 38.460 0.084 0.000 1.289 113 Y HN 0.750 nan 8.280 nan 0.000 0.471 114 Q N 0.479 120.452 119.800 0.289 0.000 2.456 114 Q HA 0.340 4.680 4.340 0.000 0.000 0.283 114 Q C -0.846 175.219 176.000 0.108 0.000 1.084 114 Q CA -0.558 55.275 55.803 0.050 0.000 0.801 114 Q CB 1.629 30.287 28.738 -0.134 0.000 1.434 114 Q HN 0.845 nan 8.270 nan 0.000 0.419 115 D N 0.740 121.162 120.400 0.036 0.000 2.844 115 D HA -0.214 4.426 4.640 0.000 0.000 0.227 115 D C -0.738 175.548 176.300 -0.023 0.000 1.169 115 D CA 1.262 55.274 54.000 0.021 0.000 0.680 115 D CB -0.323 40.488 40.800 0.018 0.000 1.062 115 D HN 0.213 nan 8.370 nan 0.000 0.421 116 K N 1.128 121.487 120.400 -0.067 0.000 2.118 116 K HA 0.208 4.528 4.320 0.000 0.000 0.264 116 K C 1.169 177.730 176.600 -0.065 0.000 1.000 116 K CA -0.637 55.567 56.287 -0.138 0.000 0.929 116 K CB 0.878 33.128 32.500 -0.416 0.000 1.021 116 K HN 0.162 nan 8.250 nan 0.000 0.463 117 N N 1.263 119.883 118.700 -0.134 0.000 2.577 117 N HA 0.057 4.797 4.740 0.000 0.000 0.296 117 N C 0.757 175.874 175.510 -0.656 0.000 1.357 117 N CA -0.110 52.776 53.050 -0.273 0.000 0.896 117 N CB 0.040 38.408 38.487 -0.197 0.000 1.102 117 N HN 0.451 nan 8.380 nan 0.000 0.506 118 K N -0.172 119.740 120.400 -0.814 0.000 1.995 118 K HA -0.097 4.223 4.320 0.000 0.000 0.207 118 K C 1.361 177.775 176.600 -0.310 0.000 1.041 118 K CA 1.804 57.479 56.287 -1.021 0.000 0.942 118 K CB -0.585 31.428 32.500 -0.811 0.000 0.731 118 K HN 0.606 nan 8.250 nan 0.000 0.439 119 D N 0.237 120.541 120.400 -0.159 0.000 2.363 119 D HA -0.104 4.536 4.640 0.000 0.000 0.226 119 D C -0.609 175.701 176.300 0.017 0.000 1.020 119 D CA 0.068 54.048 54.000 -0.034 0.000 0.892 119 D CB -0.494 40.290 40.800 -0.027 0.000 0.900 119 D HN 0.212 nan 8.370 nan 0.000 0.531 120 D N 2.134 122.544 120.400 0.016 0.000 2.570 120 D HA -0.049 4.591 4.640 0.000 0.000 0.243 120 D C 0.183 176.589 176.300 0.176 0.000 1.171 120 D CA 0.344 54.394 54.000 0.084 0.000 0.879 120 D CB 0.430 41.273 40.800 0.071 0.000 1.143 120 D HN 0.374 nan 8.370 nan 0.000 0.511 121 E N 2.949 123.217 120.200 0.114 0.000 2.414 121 E HA 0.024 4.374 4.350 0.000 0.000 0.263 121 E C -0.652 176.011 176.600 0.106 0.000 1.000 121 E CA -0.283 56.169 56.400 0.087 0.000 0.914 121 E CB 0.484 30.209 29.700 0.042 0.000 0.948 121 E HN 0.444 nan 8.360 nan 0.000 0.444 122 L N 4.806 126.027 121.223 -0.004 0.000 2.433 122 L HA 0.189 4.529 4.340 0.000 0.000 0.275 122 L C 0.150 177.030 176.870 0.018 0.000 1.128 122 L CA -0.045 54.737 54.840 -0.098 0.000 0.875 122 L CB 0.171 42.146 42.059 -0.140 0.000 1.171 122 L HN 0.759 nan 8.230 nan 0.000 0.463 123 T N -0.066 114.580 114.554 0.154 0.000 2.855 123 T HA 0.554 4.904 4.350 0.000 0.000 0.281 123 T C 0.264 175.118 174.700 0.257 0.000 1.007 123 T CA -0.781 61.405 62.100 0.143 0.000 1.009 123 T CB 1.804 70.768 68.868 0.160 0.000 0.983 123 T HN 0.578 nan 8.240 nan 0.000 0.455 124 G N 2.565 111.354 108.800 -0.018 0.000 2.360 124 G HA2 0.513 4.473 3.960 0.000 0.000 0.279 124 G HA3 0.513 4.473 3.960 0.000 0.000 0.279 124 G C -0.483 174.565 174.900 0.247 0.000 1.189 124 G CA -0.713 44.326 45.100 -0.101 0.000 0.941 124 G HN 0.685 nan 8.290 nan 0.000 0.445 125 F N 0.000 120.137 119.950 0.311 0.000 2.286 125 F HA 0.000 4.527 4.527 0.000 0.000 0.279 125 F CA 0.000 58.102 58.000 0.170 0.000 1.383 125 F CB 0.000 39.074 39.000 0.123 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574