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 1gqm_1_C DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.666 174.700 -0.057 0.000 1.109 1 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 2 K N -0.046 120.315 120.400 -0.064 0.000 2.001 2 K HA 0.302 4.622 4.320 -0.001 0.000 0.208 2 K C 2.227 178.739 176.600 -0.147 0.000 1.048 2 K CA 1.492 57.693 56.287 -0.144 0.000 0.932 2 K CB -0.811 31.630 32.500 -0.097 0.000 0.715 2 K HN 0.533 nan 8.250 nan 0.000 0.437 3 L N 1.039 122.253 121.223 -0.014 0.000 2.051 3 L HA -0.304 4.036 4.340 -0.001 0.000 0.214 3 L C 1.890 178.784 176.870 0.040 0.000 1.076 3 L CA 1.962 56.839 54.840 0.061 0.000 0.758 3 L CB -0.350 41.746 42.059 0.063 0.000 0.890 3 L HN 0.413 nan 8.230 nan 0.000 0.433 4 E N -0.558 119.644 120.200 0.003 0.000 2.110 4 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 4 E C 1.923 178.519 176.600 -0.007 0.000 0.988 4 E CA 1.163 57.569 56.400 0.009 0.000 0.804 4 E CB -0.052 29.649 29.700 0.002 0.000 0.745 4 E HN 0.595 nan 8.360 nan 0.000 0.458 5 E N 0.414 120.570 120.200 -0.073 0.000 2.033 5 E HA -0.227 4.123 4.350 -0.001 0.000 0.199 5 E C 2.136 178.704 176.600 -0.053 0.000 1.011 5 E CA 1.215 57.549 56.400 -0.110 0.000 0.815 5 E CB -0.241 29.339 29.700 -0.201 0.000 0.755 5 E HN 0.393 nan 8.360 nan 0.000 0.451 6 H N 0.694 119.788 119.070 0.041 0.000 2.319 6 H HA -0.094 4.462 4.556 -0.001 0.000 0.299 6 H C 2.398 177.764 175.328 0.063 0.000 1.092 6 H CA 1.040 57.118 56.048 0.050 0.000 1.302 6 H CB -0.464 29.326 29.762 0.046 0.000 1.373 6 H HN 0.146 nan 8.280 nan 0.000 0.497 7 L N 0.307 121.638 121.223 0.180 0.000 2.042 7 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 7 L C 2.553 179.498 176.870 0.125 0.000 1.076 7 L CA 1.413 56.337 54.840 0.140 0.000 0.749 7 L CB -0.455 41.668 42.059 0.107 0.000 0.893 7 L HN 0.281 nan 8.230 nan 0.000 0.432 8 E N 0.209 120.463 120.200 0.089 0.000 2.110 8 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 8 E C 2.166 178.821 176.600 0.091 0.000 0.988 8 E CA 0.957 57.398 56.400 0.069 0.000 0.804 8 E CB -0.101 29.622 29.700 0.038 0.000 0.745 8 E HN 0.487 nan 8.360 nan 0.000 0.458 9 G N 1.337 110.206 108.800 0.115 0.000 2.480 9 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.216 9 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.216 9 G C 1.540 176.538 174.900 0.163 0.000 1.200 9 G CA 1.099 46.281 45.100 0.136 0.000 0.782 9 G HN 0.224 nan 8.290 nan 0.000 0.554 10 I N 0.245 120.930 120.570 0.191 0.000 2.151 10 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 10 I C 2.866 179.156 176.117 0.287 0.000 1.080 10 I CA 0.791 62.243 61.300 0.254 0.000 1.339 10 I CB -0.331 37.814 38.000 0.241 0.000 1.039 10 I HN 0.059 nan 8.210 nan 0.000 0.409 11 V N 1.114 121.147 119.914 0.199 0.000 2.255 11 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 11 V C 2.197 178.331 176.094 0.067 0.000 1.051 11 V CA 2.165 64.501 62.300 0.060 0.000 1.018 11 V CB -0.839 30.951 31.823 -0.055 0.000 0.641 11 V HN 0.472 nan 8.190 nan 0.000 0.445 12 N N -0.101 118.665 118.700 0.109 0.000 2.149 12 N HA -0.128 4.612 4.740 -0.001 0.000 0.188 12 N C 1.698 177.283 175.510 0.126 0.000 1.019 12 N CA 1.555 54.677 53.050 0.119 0.000 0.857 12 N CB -0.378 38.160 38.487 0.086 0.000 0.997 12 N HN 0.422 nan 8.380 nan 0.000 0.426 13 I N 0.404 121.075 120.570 0.169 0.000 2.226 13 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 13 I C 2.066 178.315 176.117 0.220 0.000 1.100 13 I CA 0.678 62.104 61.300 0.210 0.000 1.374 13 I CB -0.302 37.871 38.000 0.288 0.000 1.057 13 I HN -0.032 nan 8.210 nan 0.000 0.413 14 F N 1.381 121.310 119.950 -0.035 0.000 2.043 14 F HA -0.360 4.167 4.527 -0.000 0.000 0.297 14 F C 2.617 178.326 175.800 -0.152 0.000 1.118 14 F CA 2.273 60.098 58.000 -0.292 0.000 1.202 14 F CB -0.773 37.952 39.000 -0.457 0.000 0.965 14 F HN 0.152 nan 8.300 nan 0.000 0.482 15 H N -1.164 117.921 119.070 0.025 0.000 2.421 15 H HA -0.168 4.387 4.556 -0.001 0.000 0.298 15 H C 2.285 177.492 175.328 -0.201 0.000 1.087 15 H CA 1.126 57.093 56.048 -0.134 0.000 1.330 15 H CB -0.238 29.493 29.762 -0.051 0.000 1.388 15 H HN 0.445 nan 8.280 nan 0.000 0.526 16 Q N 0.130 119.898 119.800 -0.053 0.000 2.152 16 Q HA -0.222 4.118 4.340 -0.001 0.000 0.206 16 Q C 1.004 176.764 176.000 -0.399 0.000 0.985 16 Q CA 1.658 57.317 55.803 -0.240 0.000 0.863 16 Q CB 0.078 28.645 28.738 -0.284 0.000 0.904 16 Q HN 0.604 nan 8.270 nan 0.000 0.422 17 Y N -0.901 119.300 120.300 -0.164 0.000 2.503 17 Y HA 0.014 4.563 4.550 -0.001 0.000 0.277 17 Y C 2.660 178.426 175.900 -0.223 0.000 1.102 17 Y CA 0.883 58.878 58.100 -0.176 0.000 1.261 17 Y CB 0.291 38.653 38.460 -0.164 0.000 1.096 17 Y HN 0.214 nan 8.280 nan 0.000 0.546 18 S N -0.513 115.053 115.700 -0.225 0.000 2.436 18 S HA -0.109 4.360 4.470 -0.001 0.000 0.228 18 S C 1.845 176.400 174.600 -0.076 0.000 1.014 18 S CA 0.950 59.002 58.200 -0.247 0.000 0.950 18 S CB -1.104 61.784 63.200 -0.520 0.000 0.784 18 S HN 0.287 nan 8.310 nan 0.000 0.504 19 V N -0.200 119.632 119.914 -0.137 0.000 3.461 19 V HA 0.176 4.296 4.120 -0.001 0.000 0.267 19 V C 2.195 178.251 176.094 -0.064 0.000 1.186 19 V CA 0.371 62.548 62.300 -0.204 0.000 1.154 19 V CB -0.996 30.417 31.823 -0.684 0.000 0.802 19 V HN 0.288 nan 8.190 nan 0.000 0.474 20 R N 1.146 121.620 120.500 -0.044 0.000 2.083 20 R HA 0.025 4.365 4.340 -0.001 0.000 0.237 20 R C 0.693 177.035 176.300 0.071 0.000 1.137 20 R CA 1.371 57.469 56.100 -0.004 0.000 0.951 20 R CB -0.155 30.143 30.300 -0.003 0.000 0.851 20 R HN 0.506 nan 8.270 nan 0.000 0.434 21 K N -1.450 119.008 120.400 0.097 0.000 2.482 21 K HA 0.359 4.679 4.320 -0.001 0.000 0.257 21 K C 0.017 176.699 176.600 0.137 0.000 0.969 21 K CA -0.155 56.196 56.287 0.107 0.000 0.842 21 K CB 2.402 34.941 32.500 0.065 0.000 1.359 21 K HN 0.166 nan 8.250 nan 0.000 0.441 22 G N 1.160 110.023 108.800 0.105 0.000 2.634 22 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.309 22 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.309 22 G C -0.199 174.778 174.900 0.128 0.000 1.265 22 G CA 0.177 45.332 45.100 0.091 0.000 0.998 22 G HN 0.803 nan 8.290 nan 0.000 0.551 23 H N 0.200 119.294 119.070 0.040 0.000 2.815 23 H HA 0.225 4.781 4.556 -0.001 0.000 0.350 23 H C 1.215 176.661 175.328 0.198 0.000 1.080 23 H CA -0.410 55.663 56.048 0.042 0.000 1.433 23 H CB 0.172 29.972 29.762 0.063 0.000 1.432 23 H HN 0.270 nan 8.280 nan 0.000 0.592 24 F N 1.599 121.529 119.950 -0.032 0.000 2.259 24 F HA -0.129 4.398 4.527 -0.001 0.000 0.298 24 F C 2.112 177.848 175.800 -0.107 0.000 1.088 24 F CA 0.949 58.896 58.000 -0.088 0.000 1.358 24 F CB -0.298 38.637 39.000 -0.108 0.000 1.040 24 F HN 0.605 nan 8.300 nan 0.000 0.505 25 D N -0.435 119.955 120.400 -0.016 0.000 2.339 25 D HA 0.031 4.671 4.640 -0.001 0.000 0.217 25 D C 0.326 176.748 176.300 0.204 0.000 1.050 25 D CA 0.417 54.474 54.000 0.095 0.000 0.856 25 D CB 0.224 41.015 40.800 -0.016 0.000 0.922 25 D HN 0.250 nan 8.370 nan 0.000 0.518 26 T N -2.526 112.097 114.554 0.113 0.000 2.903 26 T HA 0.558 4.908 4.350 -0.001 0.000 0.299 26 T C -0.509 174.220 174.700 0.050 0.000 1.093 26 T CA -0.926 61.274 62.100 0.167 0.000 1.002 26 T CB 1.342 70.374 68.868 0.274 0.000 1.127 26 T HN -0.101 nan 8.240 nan 0.000 0.488 27 L N 3.187 124.439 121.223 0.048 0.000 2.289 27 L HA 0.569 4.909 4.340 -0.001 0.000 0.285 27 L C 1.052 178.027 176.870 0.175 0.000 1.049 27 L CA -0.799 54.065 54.840 0.039 0.000 0.804 27 L CB 1.658 43.742 42.059 0.042 0.000 1.195 27 L HN 1.011 nan 8.230 nan 0.000 0.428 28 S N 1.994 117.776 115.700 0.138 0.000 2.707 28 S HA 0.257 4.727 4.470 -0.001 0.000 0.276 28 S C 0.888 175.541 174.600 0.087 0.000 1.179 28 S CA -0.714 57.578 58.200 0.154 0.000 0.992 28 S CB 1.597 64.841 63.200 0.073 0.000 1.030 28 S HN 0.672 nan 8.310 nan 0.000 0.554 29 K N 0.516 120.811 120.400 -0.175 0.000 2.063 29 K HA -0.110 4.209 4.320 -0.001 0.000 0.208 29 K C 2.125 178.586 176.600 -0.231 0.000 1.048 29 K CA 1.603 57.534 56.287 -0.593 0.000 0.928 29 K CB -1.237 30.653 32.500 -1.018 0.000 0.713 29 K HN 0.827 nan 8.250 nan 0.000 0.442 30 G N 1.060 109.778 108.800 -0.136 0.000 2.446 30 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.217 30 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.217 30 G C 1.152 176.038 174.900 -0.024 0.000 1.168 30 G CA 0.962 46.021 45.100 -0.070 0.000 0.771 30 G HN 0.440 nan 8.290 nan 0.000 0.551 31 E N -0.262 119.943 120.200 0.007 0.000 2.110 31 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 31 E C 2.392 178.995 176.600 0.005 0.000 0.988 31 E CA 0.797 57.222 56.400 0.042 0.000 0.804 31 E CB -0.170 29.557 29.700 0.044 0.000 0.745 31 E HN 0.360 nan 8.360 nan 0.000 0.458 32 L N 1.719 122.956 121.223 0.023 0.000 2.156 32 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 32 L C 2.261 179.122 176.870 -0.015 0.000 1.095 32 L CA 1.744 56.612 54.840 0.047 0.000 0.770 32 L CB -0.266 41.919 42.059 0.211 0.000 0.914 32 L HN -0.086 nan 8.230 nan 0.000 0.439 33 K N -0.974 119.404 120.400 -0.036 0.000 2.097 33 K HA -0.196 4.123 4.320 -0.001 0.000 0.205 33 K C 1.917 178.477 176.600 -0.067 0.000 1.050 33 K CA 1.563 57.822 56.287 -0.046 0.000 0.938 33 K CB -0.154 32.312 32.500 -0.057 0.000 0.718 33 K HN 0.501 nan 8.250 nan 0.000 0.442 34 Q N 0.941 120.700 119.800 -0.069 0.000 1.967 34 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 34 Q C 2.315 178.129 176.000 -0.309 0.000 0.985 34 Q CA 1.862 57.625 55.803 -0.067 0.000 0.839 34 Q CB -0.360 28.442 28.738 0.106 0.000 0.906 34 Q HN 0.360 nan 8.270 nan 0.000 0.423 35 L N 0.768 121.568 121.223 -0.705 0.000 2.010 35 L HA -0.292 4.048 4.340 -0.001 0.000 0.219 35 L C 2.203 178.856 176.870 -0.361 0.000 1.077 35 L CA 1.466 55.699 54.840 -1.012 0.000 0.773 35 L CB -0.268 41.338 42.059 -0.755 0.000 0.892 35 L HN 0.249 nan 8.230 nan 0.000 0.436 36 L N -0.836 120.285 121.223 -0.170 0.000 1.970 36 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 36 L C 2.742 179.576 176.870 -0.060 0.000 1.071 36 L CA 2.155 56.955 54.840 -0.067 0.000 0.751 36 L CB -1.297 40.753 42.059 -0.015 0.000 0.889 36 L HN 0.506 nan 8.230 nan 0.000 0.432 37 T N -2.843 111.677 114.554 -0.057 0.000 2.867 37 T HA -0.229 4.120 4.350 -0.001 0.000 0.268 37 T C 1.858 176.549 174.700 -0.015 0.000 1.057 37 T CA 1.307 63.391 62.100 -0.027 0.000 1.136 37 T CB -0.138 68.720 68.868 -0.017 0.000 0.874 37 T HN 0.217 nan 8.240 nan 0.000 0.466 38 K N 0.125 120.513 120.400 -0.019 0.000 2.323 38 K HA 0.108 4.428 4.320 -0.001 0.000 0.197 38 K C 1.880 178.499 176.600 0.032 0.000 1.043 38 K CA 0.375 56.676 56.287 0.023 0.000 0.997 38 K CB 0.395 32.941 32.500 0.078 0.000 0.807 38 K HN 0.246 nan 8.250 nan 0.000 0.497 39 E N -0.180 120.020 120.200 -0.000 0.000 2.473 39 E HA 0.038 4.388 4.350 -0.001 0.000 0.204 39 E C 0.272 176.885 176.600 0.021 0.000 0.994 39 E CA 0.263 56.682 56.400 0.033 0.000 0.945 39 E CB 0.863 30.593 29.700 0.049 0.000 0.990 39 E HN 0.099 nan 8.360 nan 0.000 0.493 40 L N -0.154 121.070 121.223 0.000 0.000 3.184 40 L HA 0.333 4.673 4.340 -0.001 0.000 0.283 40 L C 1.587 178.452 176.870 -0.007 0.000 1.218 40 L CA 0.007 54.846 54.840 -0.002 0.000 1.028 40 L CB 0.153 42.209 42.059 -0.005 0.000 1.400 40 L HN -0.088 nan 8.230 nan 0.000 0.591 41 A N 0.341 123.157 122.820 -0.005 0.000 2.009 41 A HA -0.212 4.108 4.320 -0.001 0.000 0.222 41 A C 1.604 179.181 177.584 -0.012 0.000 1.175 41 A CA 2.042 54.075 52.037 -0.007 0.000 0.651 41 A CB -0.351 18.648 19.000 -0.002 0.000 0.815 41 A HN 0.549 nan 8.150 nan 0.000 0.459 42 N N -1.512 117.176 118.700 -0.019 0.000 2.238 42 N HA 0.082 4.822 4.740 -0.001 0.000 0.222 42 N C 0.388 175.876 175.510 -0.037 0.000 1.133 42 N CA 0.740 53.769 53.050 -0.035 0.000 0.854 42 N CB 0.732 39.186 38.487 -0.055 0.000 1.041 42 N HN 0.436 nan 8.380 nan 0.000 0.510 43 T N -0.175 114.367 114.554 -0.020 0.000 3.019 43 T HA 0.359 4.708 4.350 -0.001 0.000 0.247 43 T C 0.768 175.465 174.700 -0.004 0.000 0.992 43 T CA 0.222 62.314 62.100 -0.012 0.000 1.036 43 T CB 1.091 69.952 68.868 -0.013 0.000 1.063 43 T HN 0.013 nan 8.240 nan 0.000 0.476 44 I N 2.977 123.542 120.570 -0.008 0.000 2.378 44 I HA 0.354 4.524 4.170 -0.001 0.000 0.291 44 I C 0.037 176.152 176.117 -0.003 0.000 0.992 44 I CA -1.141 60.153 61.300 -0.009 0.000 1.154 44 I CB 1.605 39.597 38.000 -0.013 0.000 1.315 44 I HN 0.063 nan 8.210 nan 0.000 0.448 45 K N 6.236 126.636 120.400 0.001 0.000 2.485 45 K HA 0.019 4.339 4.320 -0.001 0.000 0.277 45 K C 0.365 176.967 176.600 0.002 0.000 0.990 45 K CA 0.401 56.691 56.287 0.006 0.000 0.994 45 K CB 0.163 32.669 32.500 0.010 0.000 0.906 45 K HN 0.814 nan 8.250 nan 0.000 0.488 46 N N 1.318 120.020 118.700 0.004 0.000 2.678 46 N HA -0.255 4.485 4.740 -0.001 0.000 0.250 46 N C 0.684 176.195 175.510 0.001 0.000 1.136 46 N CA 0.502 53.554 53.050 0.003 0.000 0.757 46 N CB -0.953 37.536 38.487 0.003 0.000 1.135 46 N HN 0.668 nan 8.380 nan 0.000 0.565 47 I N 1.114 121.684 120.570 -0.000 0.000 2.479 47 I HA -0.270 3.900 4.170 -0.001 0.000 0.258 47 I C 1.703 177.819 176.117 -0.002 0.000 1.165 47 I CA 1.736 63.035 61.300 -0.001 0.000 1.422 47 I CB 0.027 38.025 38.000 -0.004 0.000 1.087 47 I HN 0.153 nan 8.210 nan 0.000 0.441 48 K N 0.140 120.539 120.400 -0.002 0.000 2.366 48 K HA -0.013 4.307 4.320 -0.001 0.000 0.198 48 K C 0.223 176.821 176.600 -0.002 0.000 1.044 48 K CA 0.244 56.530 56.287 -0.002 0.000 0.973 48 K CB -0.251 32.248 32.500 -0.001 0.000 0.767 48 K HN 0.352 nan 8.250 nan 0.000 0.475 49 D N 1.594 121.994 120.400 -0.000 0.000 2.350 49 D HA 0.026 4.666 4.640 -0.001 0.000 0.249 49 D C 0.847 177.146 176.300 -0.001 0.000 1.119 49 D CA 0.134 54.134 54.000 -0.000 0.000 0.886 49 D CB 1.298 42.099 40.800 0.002 0.000 1.195 49 D HN -0.097 nan 8.370 nan 0.000 0.437 50 K N 1.488 121.886 120.400 -0.003 0.000 2.074 50 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 50 K C 1.769 178.370 176.600 0.001 0.000 1.048 50 K CA 1.274 57.558 56.287 -0.006 0.000 0.926 50 K CB -0.032 32.463 32.500 -0.009 0.000 0.713 50 K HN 0.430 nan 8.250 nan 0.000 0.444 51 A N 0.936 123.759 122.820 0.005 0.000 1.933 51 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 51 A C 2.350 179.945 177.584 0.017 0.000 1.175 51 A CA 1.408 53.452 52.037 0.011 0.000 0.628 51 A CB -0.485 18.521 19.000 0.009 0.000 0.814 51 A HN 0.087 nan 8.150 nan 0.000 0.444 52 V N 0.047 119.969 119.914 0.014 0.000 2.453 52 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 52 V C 2.377 178.488 176.094 0.029 0.000 1.048 52 V CA 1.640 63.950 62.300 0.017 0.000 1.049 52 V CB -0.571 31.258 31.823 0.010 0.000 0.672 52 V HN 0.555 nan 8.190 nan 0.000 0.457 53 I N 0.098 120.684 120.570 0.026 0.000 2.179 53 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 53 I C 2.336 178.495 176.117 0.071 0.000 1.088 53 I CA 1.671 62.993 61.300 0.037 0.000 1.357 53 I CB -0.431 37.574 38.000 0.008 0.000 1.051 53 I HN 0.357 nan 8.210 nan 0.000 0.409 54 D N 0.383 120.814 120.400 0.052 0.000 2.144 54 D HA -0.236 4.404 4.640 -0.001 0.000 0.199 54 D C 1.971 178.351 176.300 0.132 0.000 0.984 54 D CA 1.279 55.332 54.000 0.087 0.000 0.834 54 D CB -0.188 40.640 40.800 0.047 0.000 0.955 54 D HN 0.479 nan 8.370 nan 0.000 0.465 55 E N 0.614 120.862 120.200 0.081 0.000 2.077 55 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 55 E C 2.282 178.924 176.600 0.070 0.000 0.989 55 E CA 0.613 57.052 56.400 0.065 0.000 0.800 55 E CB -0.095 29.626 29.700 0.035 0.000 0.746 55 E HN 0.224 nan 8.360 nan 0.000 0.452 56 I N 0.246 120.865 120.570 0.081 0.000 2.286 56 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 56 I C 2.220 178.403 176.117 0.111 0.000 1.104 56 I CA 0.757 62.099 61.300 0.070 0.000 1.397 56 I CB -0.223 37.814 38.000 0.062 0.000 1.072 56 I HN 0.197 nan 8.210 nan 0.000 0.417 57 F N 1.496 121.457 119.950 0.019 0.000 2.095 57 F HA -0.282 4.245 4.527 0.000 0.000 0.298 57 F C 2.587 178.403 175.800 0.027 0.000 1.104 57 F CA 1.632 59.650 58.000 0.031 0.000 1.232 57 F CB -0.235 38.782 39.000 0.029 0.000 0.987 57 F HN 0.033 nan 8.300 nan 0.000 0.475 58 Q N 0.336 120.208 119.800 0.120 0.000 2.226 58 Q HA -0.073 4.267 4.340 -0.001 0.000 0.204 58 Q C 2.464 178.414 176.000 -0.083 0.000 0.975 58 Q CA 1.323 57.130 55.803 0.007 0.000 0.866 58 Q CB -1.220 27.566 28.738 0.080 0.000 0.915 58 Q HN 0.580 nan 8.270 nan 0.000 0.440 59 G N 0.081 108.847 108.800 -0.056 0.000 2.396 59 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.214 59 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.214 59 G C 1.543 176.386 174.900 -0.095 0.000 1.166 59 G CA 0.122 45.185 45.100 -0.062 0.000 0.793 59 G HN 0.267 nan 8.290 nan 0.000 0.533 60 L N 0.603 121.755 121.223 -0.117 0.000 2.046 60 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 60 L C 1.339 178.113 176.870 -0.161 0.000 1.077 60 L CA 0.786 55.555 54.840 -0.118 0.000 0.747 60 L CB -0.389 41.623 42.059 -0.079 0.000 0.896 60 L HN 0.115 nan 8.230 nan 0.000 0.432 61 D N 0.761 120.985 120.400 -0.293 0.000 2.662 61 D HA 0.113 4.753 4.640 -0.001 0.000 0.228 61 D C 1.220 177.428 176.300 -0.152 0.000 1.093 61 D CA 0.361 54.193 54.000 -0.281 0.000 1.075 61 D CB 0.770 41.259 40.800 -0.518 0.000 1.122 61 D HN 0.187 nan 8.370 nan 0.000 0.475 62 A N 3.250 126.011 122.820 -0.097 0.000 2.019 62 A 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0.000 0.938 65 D HN 0.180 nan 8.370 nan 0.000 0.508 66 E N -0.583 119.676 120.200 0.098 0.000 2.883 66 E HA -0.198 4.152 4.350 -0.001 0.000 0.271 66 E C -0.480 176.302 176.600 0.304 0.000 1.049 66 E CA 0.831 57.372 56.400 0.235 0.000 0.817 66 E CB -1.449 28.373 29.700 0.203 0.000 1.407 66 E HN 0.567 nan 8.360 nan 0.000 0.434 67 Q N -0.590 119.311 119.800 0.168 0.000 2.397 67 Q HA 0.547 4.887 4.340 -0.001 0.000 0.275 67 Q C -0.307 175.758 176.000 0.108 0.000 1.090 67 Q CA -0.722 55.197 55.803 0.194 0.000 0.809 67 Q CB 2.723 31.567 28.738 0.176 0.000 1.362 67 Q HN -0.031 nan 8.270 nan 0.000 0.431 68 V N 3.118 123.137 119.914 0.175 0.000 2.328 68 V HA 0.147 4.267 4.120 -0.001 0.000 0.278 68 V C -0.228 176.040 176.094 0.290 0.000 1.021 68 V CA -0.628 61.769 62.300 0.161 0.000 0.838 68 V CB 1.177 33.129 31.823 0.215 0.000 0.999 68 V HN 0.741 nan 8.190 nan 0.000 0.447 69 D N 2.918 123.470 120.400 0.252 0.000 2.388 69 D HA 0.149 4.788 4.640 -0.001 0.000 0.254 69 D C 0.983 177.441 176.300 0.263 0.000 1.111 69 D CA -0.680 53.518 54.000 0.330 0.000 0.993 69 D CB 0.786 41.723 40.800 0.229 0.000 1.118 69 D HN 0.219 nan 8.370 nan 0.000 0.502 70 F N 0.319 120.263 119.950 -0.010 0.000 2.095 70 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 70 F C 2.184 177.897 175.800 -0.145 0.000 1.104 70 F CA 1.727 59.471 58.000 -0.426 0.000 1.232 70 F CB -0.260 38.417 39.000 -0.537 0.000 0.987 70 F HN 0.204 nan 8.300 nan 0.000 0.475 71 Q N 0.761 120.510 119.800 -0.085 0.000 2.045 71 Q HA -0.255 4.085 4.340 -0.001 0.000 0.206 71 Q C 2.166 178.063 176.000 -0.171 0.000 0.991 71 Q CA 2.301 58.017 55.803 -0.146 0.000 0.851 71 Q CB -0.871 27.852 28.738 -0.025 0.000 0.911 71 Q HN 0.602 nan 8.270 nan 0.000 0.418 72 E N -0.434 119.725 120.200 -0.069 0.000 2.160 72 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 72 E C 1.780 178.351 176.600 -0.049 0.000 0.991 72 E CA 0.700 57.072 56.400 -0.047 0.000 0.810 72 E CB -0.317 29.385 29.700 0.004 0.000 0.742 72 E HN 0.314 nan 8.360 nan 0.000 0.466 73 F N 1.543 121.351 119.950 -0.236 0.000 2.234 73 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 73 F C 2.043 177.647 175.800 -0.327 0.000 1.087 73 F CA 0.841 58.705 58.000 -0.226 0.000 1.340 73 F CB 0.060 38.919 39.000 -0.235 0.000 1.031 73 F HN -0.095 nan 8.300 nan 0.000 0.500 74 I N -0.358 119.911 120.570 -0.502 0.000 2.145 74 I HA -0.427 3.743 4.170 -0.001 0.000 0.244 74 I C 2.525 178.421 176.117 -0.370 0.000 1.075 74 I CA 1.697 62.699 61.300 -0.497 0.000 1.332 74 I CB -0.877 36.871 38.000 -0.421 0.000 1.033 74 I HN 0.126 nan 8.210 nan 0.000 0.410 75 S N 0.615 116.150 115.700 -0.275 0.000 2.380 75 S HA -0.232 4.238 4.470 -0.001 0.000 0.229 75 S C 1.873 176.330 174.600 -0.238 0.000 1.043 75 S CA 1.691 59.766 58.200 -0.208 0.000 1.038 75 S CB -0.419 62.692 63.200 -0.149 0.000 0.872 75 S HN 0.343 nan 8.310 nan 0.000 0.456 76 L N 1.476 122.506 121.223 -0.323 0.000 2.093 76 L HA -0.004 4.336 4.340 -0.001 0.000 0.208 76 L C 2.144 178.797 176.870 -0.363 0.000 1.085 76 L CA 1.446 56.090 54.840 -0.327 0.000 0.755 76 L CB -0.682 41.157 42.059 -0.367 0.000 0.904 76 L HN 0.120 nan 8.230 nan 0.000 0.435 77 V N 0.267 119.883 119.914 -0.497 0.000 2.332 77 V HA -0.352 3.768 4.120 -0.001 0.000 0.248 77 V C 2.832 178.801 176.094 -0.208 0.000 1.055 77 V CA 1.738 63.833 62.300 -0.343 0.000 1.038 77 V CB -1.343 30.288 31.823 -0.320 0.000 0.651 77 V HN 0.649 nan 8.190 nan 0.000 0.450 78 A N -0.053 122.647 122.820 -0.200 0.000 1.873 78 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 78 A C 2.165 179.681 177.584 -0.113 0.000 1.193 78 A CA 2.392 54.346 52.037 -0.138 0.000 0.629 78 A CB -0.672 18.249 19.000 -0.132 0.000 0.826 78 A HN 0.506 nan 8.150 nan 0.000 0.447 79 I N -0.355 120.142 120.570 -0.122 0.000 2.208 79 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 79 I C 2.953 179.020 176.117 -0.083 0.000 1.097 79 I CA 1.235 62.477 61.300 -0.097 0.000 1.363 79 I CB -0.273 37.669 38.000 -0.096 0.000 1.051 79 I HN 0.388 nan 8.210 nan 0.000 0.413 80 A N 0.441 123.204 122.820 -0.096 0.000 1.873 80 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 80 A C 2.310 179.871 177.584 -0.038 0.000 1.186 80 A CA 1.164 53.162 52.037 -0.066 0.000 0.616 80 A CB -0.913 18.041 19.000 -0.077 0.000 0.823 80 A HN 0.369 nan 8.150 nan 0.000 0.442 81 L N -0.760 120.434 121.223 -0.047 0.000 2.129 81 L HA -0.267 4.072 4.340 -0.001 0.000 0.212 81 L C 2.614 179.496 176.870 0.020 0.000 1.087 81 L CA 1.966 56.796 54.840 -0.016 0.000 0.757 81 L CB -0.294 41.742 42.059 -0.040 0.000 0.896 81 L HN 0.486 nan 8.230 nan 0.000 0.434 82 K N -0.381 120.014 120.400 -0.008 0.000 1.984 82 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 82 K C 2.130 178.762 176.600 0.053 0.000 1.046 82 K CA 1.403 57.694 56.287 0.006 0.000 0.934 82 K CB -0.182 32.290 32.500 -0.046 0.000 0.717 82 K HN 0.286 nan 8.250 nan 0.000 0.438 83 A N 0.900 123.726 122.820 0.010 0.000 1.908 83 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 83 A C 2.313 179.977 177.584 0.134 0.000 1.181 83 A CA 2.144 54.200 52.037 0.033 0.000 0.627 83 A CB -0.983 18.016 19.000 -0.002 0.000 0.818 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