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 2aj6_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHXRTLNKDE HNYIKQIANI HETLLSQVES NYKCTKLSIA LRYEXICSRL DATA SEQUENCE EHTNDKIYIY ENEGQLIAFI WGHFSNEKSX VNIELLYVEP QFRKLGIATQ DATA SEQUENCE LKIALEKWAK TXNAKRISNT 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.149 175.328 -0.298 0.000 0.993 -1 H CA 0.000 55.927 56.048 -0.201 0.000 1.023 -1 H CB 0.000 29.699 29.762 -0.105 0.000 1.292 3 T N 2.059 116.709 114.554 0.161 0.000 2.888 3 T HA 0.185 4.522 4.350 -0.021 0.000 0.301 3 T C -0.080 174.578 174.700 -0.070 0.000 1.001 3 T CA -0.201 61.860 62.100 -0.065 0.000 1.147 3 T CB 0.352 69.155 68.868 -0.109 0.000 0.931 3 T HN 0.361 nan 8.240 nan 0.000 0.541 4 L N 5.171 126.316 121.223 -0.129 0.000 2.331 4 L HA 0.336 4.664 4.340 -0.021 0.000 0.278 4 L C 0.115 176.907 176.870 -0.130 0.000 1.106 4 L CA -0.182 54.598 54.840 -0.100 0.000 0.824 4 L CB 0.390 42.369 42.059 -0.133 0.000 1.142 4 L HN 0.479 nan 8.230 nan 0.000 0.443 5 N N 3.325 121.969 118.700 -0.094 0.000 2.492 5 N HA 0.188 4.916 4.740 -0.021 0.000 0.289 5 N C 0.490 175.925 175.510 -0.124 0.000 1.133 5 N CA -0.385 52.601 53.050 -0.107 0.000 0.961 5 N CB 1.430 39.863 38.487 -0.091 0.000 1.186 5 N HN 0.601 nan 8.380 nan 0.000 0.493 6 K N -0.174 120.153 120.400 -0.123 0.000 2.362 6 K HA -0.111 4.196 4.320 -0.021 0.000 0.200 6 K C 0.283 176.817 176.600 -0.110 0.000 1.046 6 K CA 1.245 57.463 56.287 -0.115 0.000 0.952 6 K CB 0.034 32.474 32.500 -0.099 0.000 0.753 6 K HN 0.476 nan 8.250 nan 0.000 0.466 7 D N 1.456 121.736 120.400 -0.201 0.000 2.340 7 D HA -0.077 4.551 4.640 -0.021 0.000 0.220 7 D C -0.222 175.694 176.300 -0.640 0.000 1.039 7 D CA 0.123 53.854 54.000 -0.449 0.000 0.866 7 D CB -0.077 40.553 40.800 -0.284 0.000 0.913 7 D HN 0.344 nan 8.370 nan 0.000 0.523 8 E N 0.887 120.892 120.200 -0.326 0.000 1.979 8 E HA 0.029 4.366 4.350 -0.021 0.000 0.285 8 E C 0.476 177.027 176.600 -0.080 0.000 1.188 8 E CA -0.285 55.980 56.400 -0.226 0.000 1.214 8 E CB 0.143 29.787 29.700 -0.095 0.000 1.210 8 E HN 0.295 nan 8.360 nan 0.000 0.477 9 H N 1.104 120.177 119.070 0.006 0.000 2.387 9 H HA -0.083 4.457 4.556 -0.028 0.000 0.299 9 H C 1.441 176.831 175.328 0.104 0.000 1.090 9 H CA 0.927 57.054 56.048 0.133 0.000 1.332 9 H CB 0.222 30.063 29.762 0.132 0.000 1.386 9 H HN 0.327 nan 8.280 nan 0.000 0.516 10 N N 0.309 119.061 118.700 0.087 0.000 2.216 10 N HA -0.129 4.598 4.740 -0.021 0.000 0.183 10 N C 1.777 177.362 175.510 0.124 0.000 1.017 10 N CA 0.644 53.717 53.050 0.039 0.000 0.861 10 N CB -0.445 38.012 38.487 -0.050 0.000 0.986 10 N HN 0.304 nan 8.380 nan 0.000 0.428 11 Y N 1.385 121.686 120.300 0.002 0.000 2.242 11 Y HA 0.058 4.594 4.550 -0.023 0.000 0.291 11 Y C 2.273 178.119 175.900 -0.089 0.000 1.137 11 Y CA 0.038 58.110 58.100 -0.047 0.000 1.181 11 Y CB -0.716 37.701 38.460 -0.071 0.000 0.989 11 Y HN 0.006 nan 8.280 nan 0.000 0.527 12 I N -0.281 120.369 120.570 0.133 0.000 2.252 12 I HA -0.293 3.864 4.170 -0.021 0.000 0.245 12 I C 2.310 178.508 176.117 0.135 0.000 1.102 12 I CA 1.248 62.567 61.300 0.032 0.000 1.385 12 I CB -0.348 37.656 38.000 0.006 0.000 1.064 12 I HN 0.082 nan 8.210 nan 0.000 0.414 13 K N 0.593 121.148 120.400 0.258 0.000 2.063 13 K HA -0.246 4.061 4.320 -0.021 0.000 0.208 13 K C 2.159 178.798 176.600 0.064 0.000 1.048 13 K CA 1.609 57.983 56.287 0.146 0.000 0.928 13 K CB -0.262 32.224 32.500 -0.023 0.000 0.713 13 K HN 0.447 nan 8.250 nan 0.000 0.442 14 Q N 0.531 120.363 119.800 0.053 0.000 2.084 14 Q HA -0.112 4.215 4.340 -0.021 0.000 0.202 14 Q C 2.210 178.186 176.000 -0.039 0.000 0.978 14 Q CA 1.284 57.106 55.803 0.032 0.000 0.844 14 Q CB -0.159 28.626 28.738 0.078 0.000 0.898 14 Q HN 0.326 nan 8.270 nan 0.000 0.426 15 I N 0.609 121.070 120.570 -0.182 0.000 2.179 15 I HA -0.295 3.863 4.170 -0.021 0.000 0.242 15 I C 2.444 178.516 176.117 -0.075 0.000 1.088 15 I CA 0.930 62.007 61.300 -0.371 0.000 1.357 15 I CB -0.468 37.111 38.000 -0.703 0.000 1.051 15 I HN 0.188 nan 8.210 nan 0.000 0.409 16 A N 0.941 123.756 122.820 -0.008 0.000 1.883 16 A HA -0.251 4.056 4.320 -0.021 0.000 0.217 16 A C 2.148 179.804 177.584 0.120 0.000 1.186 16 A CA 2.028 54.127 52.037 0.104 0.000 0.624 16 A CB -0.870 18.209 19.000 0.131 0.000 0.822 16 A HN 0.455 nan 8.150 nan 0.000 0.444 17 N N -0.183 118.562 118.700 0.075 0.000 2.043 17 N HA -0.146 4.582 4.740 -0.021 0.000 0.193 17 N C 1.806 177.356 175.510 0.067 0.000 1.037 17 N CA 1.887 54.973 53.050 0.061 0.000 0.851 17 N CB -0.336 38.175 38.487 0.040 0.000 1.027 17 N HN 0.552 nan 8.380 nan 0.000 0.422 18 I N 0.409 121.011 120.570 0.053 0.000 2.226 18 I HA -0.273 3.884 4.170 -0.021 0.000 0.245 18 I C 2.495 178.673 176.117 0.102 0.000 1.100 18 I CA 1.018 62.316 61.300 -0.005 0.000 1.374 18 I CB -0.356 37.576 38.000 -0.112 0.000 1.057 18 I HN 0.191 nan 8.210 nan 0.000 0.413 19 H N 1.428 120.545 119.070 0.078 0.000 2.290 19 H HA -0.166 4.377 4.556 -0.023 0.000 0.298 19 H C 2.093 177.488 175.328 0.111 0.000 1.087 19 H CA 1.726 57.856 56.048 0.136 0.000 1.291 19 H CB -0.039 29.852 29.762 0.215 0.000 1.369 19 H HN 0.208 nan 8.280 nan 0.000 0.492 20 E N -0.499 119.773 120.200 0.120 0.000 2.077 20 E HA -0.105 4.232 4.350 -0.021 0.000 0.193 20 E C 2.281 178.949 176.600 0.113 0.000 0.989 20 E CA 1.428 57.874 56.400 0.077 0.000 0.800 20 E CB -0.459 29.297 29.700 0.094 0.000 0.746 20 E HN 0.519 nan 8.360 nan 0.000 0.452 21 T N 2.161 116.770 114.554 0.092 0.000 2.684 21 T HA -0.124 4.213 4.350 -0.021 0.000 0.267 21 T C 2.161 176.914 174.700 0.089 0.000 1.036 21 T CA 1.000 63.146 62.100 0.077 0.000 1.148 21 T CB -0.305 68.593 68.868 0.049 0.000 0.863 21 T HN 0.097 nan 8.240 nan 0.000 0.436 22 L N 0.384 121.665 121.223 0.097 0.000 2.083 22 L HA -0.061 4.267 4.340 -0.021 0.000 0.209 22 L C 2.506 179.438 176.870 0.103 0.000 1.083 22 L CA 1.071 55.975 54.840 0.108 0.000 0.752 22 L CB -0.672 41.468 42.059 0.135 0.000 0.899 22 L HN 0.258 nan 8.230 nan 0.000 0.433 23 L N -1.212 120.067 121.223 0.093 0.000 2.046 23 L HA -0.211 4.117 4.340 -0.021 0.000 0.208 23 L C 2.827 179.786 176.870 0.149 0.000 1.077 23 L CA 1.215 56.083 54.840 0.047 0.000 0.747 23 L CB -0.583 41.406 42.059 -0.117 0.000 0.896 23 L HN 0.203 nan 8.230 nan 0.000 0.432 24 S N -0.550 115.273 115.700 0.205 0.000 2.382 24 S HA -0.231 4.226 4.470 -0.021 0.000 0.228 24 S C 1.935 176.602 174.600 0.112 0.000 1.027 24 S CA 1.351 59.662 58.200 0.185 0.000 0.991 24 S CB -0.088 63.179 63.200 0.112 0.000 0.823 24 S HN 0.443 nan 8.310 nan 0.000 0.469 25 Q N 0.329 120.184 119.800 0.092 0.000 2.364 25 Q HA -0.049 4.278 4.340 -0.021 0.000 0.207 25 Q C 2.022 178.060 176.000 0.063 0.000 0.970 25 Q CA 1.375 57.219 55.803 0.070 0.000 0.888 25 Q CB -0.207 28.572 28.738 0.069 0.000 0.951 25 Q HN 0.712 nan 8.270 nan 0.000 0.469 26 V N -2.064 117.890 119.914 0.068 0.000 3.217 26 V HA -0.030 4.078 4.120 -0.021 0.000 0.264 26 V C 0.195 176.320 176.094 0.052 0.000 1.135 26 V CA 0.552 62.884 62.300 0.053 0.000 1.142 26 V CB -0.515 31.334 31.823 0.044 0.000 0.754 26 V HN 0.357 nan 8.190 nan 0.000 0.484 27 E N 0.376 120.615 120.200 0.065 0.000 2.389 27 E HA -0.221 4.117 4.350 -0.021 0.000 0.243 27 E C 0.478 177.112 176.600 0.057 0.000 1.154 27 E CA 0.746 57.181 56.400 0.058 0.000 0.723 27 E CB -1.869 27.855 29.700 0.039 0.000 1.261 27 E HN 0.690 nan 8.360 nan 0.000 0.390 28 S N -0.041 115.704 115.700 0.075 0.000 3.334 28 S HA 0.402 4.860 4.470 -0.021 0.000 0.188 28 S C 0.588 175.245 174.600 0.095 0.000 1.404 28 S CA 0.885 59.125 58.200 0.067 0.000 1.040 28 S CB -0.693 62.536 63.200 0.049 0.000 1.352 28 S HN 0.660 nan 8.310 nan 0.000 0.501 29 N N 1.620 120.367 118.700 0.078 0.000 2.727 29 N HA -0.244 4.484 4.740 -0.021 0.000 0.249 29 N C -0.515 175.072 175.510 0.127 0.000 1.048 29 N CA 1.703 54.796 53.050 0.072 0.000 0.714 29 N CB -2.374 36.147 38.487 0.056 0.000 0.959 29 N HN 0.830 nan 8.380 nan 0.000 0.544 30 Y N -1.008 119.291 120.300 -0.003 0.000 2.358 30 Y HA 0.501 5.038 4.550 -0.022 0.000 0.324 30 Y C -0.806 175.090 175.900 -0.006 0.000 1.123 30 Y CA -0.591 57.504 58.100 -0.007 0.000 1.067 30 Y CB 1.584 40.038 38.460 -0.011 0.000 1.230 30 Y HN 0.279 nan 8.280 nan 0.000 0.429 31 K N 4.123 124.206 120.400 -0.530 0.000 2.378 31 K HA 0.603 4.910 4.320 -0.021 0.000 0.252 31 K C -0.794 175.547 176.600 -0.432 0.000 0.931 31 K CA -0.503 55.602 56.287 -0.303 0.000 0.794 31 K CB 1.044 33.433 32.500 -0.184 0.000 1.181 31 K HN 0.885 nan 8.250 nan 0.000 0.425 32 C N 0.918 120.120 119.300 -0.162 0.000 2.601 32 C HA 0.850 5.298 4.460 -0.021 0.000 0.409 32 C C 0.713 175.651 174.990 -0.087 0.000 1.293 32 C CA -0.168 58.797 59.018 -0.089 0.000 2.101 32 C CB -0.757 27.005 27.740 0.037 0.000 2.639 32 C HN 0.997 nan 8.230 nan 0.000 0.592 33 T N -0.589 113.922 114.554 -0.072 0.000 2.865 33 T HA 0.390 4.727 4.350 -0.021 0.000 0.294 33 T C 0.610 175.294 174.700 -0.025 0.000 1.119 33 T CA -0.075 61.992 62.100 -0.054 0.000 1.007 33 T CB 1.522 70.346 68.868 -0.073 0.000 1.225 33 T HN 0.899 nan 8.240 nan 0.000 0.515 34 K N -0.005 120.382 120.400 -0.022 0.000 2.063 34 K HA -0.087 4.220 4.320 -0.021 0.000 0.208 34 K C 2.142 178.736 176.600 -0.010 0.000 1.048 34 K CA 1.711 57.989 56.287 -0.015 0.000 0.928 34 K CB -1.271 31.217 32.500 -0.019 0.000 0.713 34 K HN 0.614 nan 8.250 nan 0.000 0.442 35 L N 1.576 122.791 121.223 -0.013 0.000 2.017 35 L HA -0.058 4.270 4.340 -0.021 0.000 0.208 35 L C 2.601 179.478 176.870 0.011 0.000 1.073 35 L CA 2.818 57.655 54.840 -0.004 0.000 0.745 35 L CB -1.033 41.020 42.059 -0.011 0.000 0.894 35 L HN 0.598 nan 8.230 nan 0.000 0.432 36 S N -0.908 114.795 115.700 0.006 0.000 2.382 36 S HA -0.189 4.269 4.470 -0.021 0.000 0.228 36 S C 2.080 176.716 174.600 0.060 0.000 1.027 36 S CA 1.583 59.805 58.200 0.037 0.000 0.991 36 S CB -0.977 62.240 63.200 0.028 0.000 0.823 36 S HN 0.507 nan 8.310 nan 0.000 0.469 37 I N 2.052 122.649 120.570 0.045 0.000 2.286 37 I HA -0.063 4.094 4.170 -0.021 0.000 0.245 37 I C 3.077 179.239 176.117 0.075 0.000 1.104 37 I CA 0.984 62.320 61.300 0.059 0.000 1.397 37 I CB -0.623 37.399 38.000 0.037 0.000 1.072 37 I HN 0.432 nan 8.210 nan 0.000 0.417 38 A N 0.954 123.803 122.820 0.048 0.000 1.902 38 A HA -0.161 4.147 4.320 -0.021 0.000 0.217 38 A C 2.290 179.943 177.584 0.115 0.000 1.181 38 A CA 1.442 53.513 52.037 0.057 0.000 0.623 38 A CB -0.821 18.188 19.000 0.015 0.000 0.818 38 A HN 0.373 nan 8.150 nan 0.000 0.443 39 L N -1.404 119.870 121.223 0.084 0.000 2.056 39 L HA -0.144 4.183 4.340 -0.021 0.000 0.207 39 L C 2.747 179.673 176.870 0.093 0.000 1.078 39 L CA 1.506 56.395 54.840 0.081 0.000 0.749 39 L CB -0.411 41.686 42.059 0.064 0.000 0.901 39 L HN 0.352 nan 8.230 nan 0.000 0.433 40 R N -0.114 120.450 120.500 0.107 0.000 2.091 40 R HA -0.256 4.072 4.340 -0.021 0.000 0.238 40 R C 2.281 178.639 176.300 0.097 0.000 1.136 40 R CA 1.748 57.919 56.100 0.118 0.000 0.959 40 R CB -0.983 29.396 30.300 0.131 0.000 0.856 40 R HN 0.351 nan 8.270 nan 0.000 0.437 41 Y N 1.211 121.509 120.300 -0.004 0.000 2.097 41 Y HA -0.113 4.430 4.550 -0.011 0.000 0.282 41 Y C 0.564 176.434 175.900 -0.049 0.000 1.152 41 Y CA 1.683 59.758 58.100 -0.042 0.000 1.136 41 Y CB -0.278 38.154 38.460 -0.048 0.000 0.975 41 Y HN 0.194 nan 8.280 nan 0.000 0.498 45 C N 0.782 119.862 119.300 -0.367 0.000 2.413 45 C HA -0.158 4.289 4.460 -0.021 0.000 0.276 45 C C 3.115 177.994 174.990 -0.184 0.000 1.248 45 C CA 2.122 60.952 59.018 -0.313 0.000 1.742 45 C CB -0.735 26.754 27.740 -0.418 0.000 2.017 45 C HN 0.664 nan 8.230 nan 0.000 0.481 46 S N 0.100 115.726 115.700 -0.124 0.000 2.368 46 S HA -0.136 4.321 4.470 -0.021 0.000 0.225 46 S C 2.175 176.798 174.600 0.039 0.000 1.030 46 S CA 1.151 59.326 58.200 -0.042 0.000 0.999 46 S CB -0.252 62.972 63.200 0.040 0.000 0.844 46 S HN 0.493 nan 8.310 nan 0.000 0.459 47 R N 0.909 121.452 120.500 0.072 0.000 2.091 47 R HA 0.037 4.365 4.340 -0.021 0.000 0.238 47 R C 2.191 178.543 176.300 0.086 0.000 1.136 47 R CA 1.114 57.315 56.100 0.169 0.000 0.959 47 R CB -1.231 29.203 30.300 0.223 0.000 0.856 47 R HN 0.476 nan 8.270 nan 0.000 0.437 48 L N 0.508 121.697 121.223 -0.058 0.000 2.465 48 L HA -0.041 4.286 4.340 -0.021 0.000 0.224 48 L C 1.835 178.648 176.870 -0.096 0.000 1.145 48 L CA 0.702 55.483 54.840 -0.099 0.000 0.834 48 L CB -0.183 41.771 42.059 -0.174 0.000 0.944 48 L HN 0.195 nan 8.230 nan 0.000 0.451 49 E N -1.477 118.635 120.200 -0.147 0.000 2.299 49 E HA -0.024 4.314 4.350 -0.021 0.000 0.193 49 E C 0.644 177.086 176.600 -0.264 0.000 0.998 49 E CA 0.214 56.468 56.400 -0.242 0.000 0.851 49 E CB 0.352 29.827 29.700 -0.376 0.000 0.795 49 E HN 0.498 nan 8.360 nan 0.000 0.492 50 H N -1.106 117.991 119.070 0.045 0.000 3.039 50 H HA 0.150 4.716 4.556 0.016 0.000 0.234 50 H C 0.755 176.136 175.328 0.087 0.000 1.570 50 H CA 0.170 56.261 56.048 0.072 0.000 1.674 50 H CB 0.801 30.623 29.762 0.099 0.000 1.538 50 H HN -0.134 nan 8.280 nan 0.000 0.963 51 T N 0.115 114.832 114.554 0.271 0.000 3.040 51 T HA 0.063 4.400 4.350 -0.021 0.000 0.266 51 T C 0.593 175.456 174.700 0.271 0.000 1.005 51 T CA -0.145 62.079 62.100 0.206 0.000 0.906 51 T CB -0.013 68.940 68.868 0.140 0.000 1.082 51 T HN 0.315 nan 8.240 nan 0.000 0.531 52 N N 1.882 120.773 118.700 0.320 0.000 2.336 52 N HA 0.157 4.884 4.740 -0.021 0.000 0.189 52 N C -0.730 175.101 175.510 0.537 0.000 1.113 52 N CA 0.350 53.629 53.050 0.381 0.000 0.858 52 N CB 0.464 39.132 38.487 0.301 0.000 0.970 52 N HN 0.490 nan 8.380 nan 0.000 0.471 53 D N -0.370 120.293 120.400 0.438 0.000 2.527 53 D HA 0.395 5.022 4.640 -0.021 0.000 0.233 53 D C -0.571 175.635 176.300 -0.157 0.000 1.063 53 D CA -0.418 53.769 54.000 0.311 0.000 0.880 53 D CB 1.934 42.988 40.800 0.422 0.000 1.457 53 D HN -0.242 nan 8.370 nan 0.000 0.475 54 K N 1.060 121.146 120.400 -0.524 0.000 2.513 54 K HA 0.623 4.930 4.320 -0.021 0.000 0.251 54 K C -1.985 174.323 176.600 -0.487 0.000 0.939 54 K CA -0.380 55.371 56.287 -0.893 0.000 0.793 54 K CB 1.031 32.276 32.500 -2.090 0.000 1.241 54 K HN 0.466 nan 8.250 nan 0.000 0.431 55 I N 5.097 125.388 120.570 -0.464 0.000 2.418 55 I HA 0.327 4.485 4.170 -0.021 0.000 0.287 55 I C -0.964 174.953 176.117 -0.334 0.000 1.008 55 I CA -1.036 60.102 61.300 -0.269 0.000 1.104 55 I CB 1.124 38.956 38.000 -0.280 0.000 1.264 55 I HN 0.559 nan 8.210 nan 0.000 0.438 56 Y N 6.571 126.863 120.300 -0.013 0.000 2.320 56 Y HA 0.520 5.061 4.550 -0.014 0.000 0.334 56 Y C 0.460 176.405 175.900 0.075 0.000 1.055 56 Y CA -0.763 57.344 58.100 0.013 0.000 1.143 56 Y CB 1.279 39.761 38.460 0.037 0.000 1.193 56 Y HN 0.386 nan 8.280 nan 0.000 0.477 57 I N 0.306 120.997 120.570 0.201 0.000 2.707 57 I HA 0.552 4.710 4.170 -0.021 0.000 0.309 57 I C -1.613 174.582 176.117 0.130 0.000 1.001 57 I CA -1.207 60.183 61.300 0.151 0.000 1.129 57 I CB 2.036 40.028 38.000 -0.015 0.000 1.308 57 I HN 0.479 nan 8.210 nan 0.000 0.466 58 Y N 3.520 123.827 120.300 0.011 0.000 2.334 58 Y HA 0.437 4.974 4.550 -0.021 0.000 0.336 58 Y C -0.521 175.334 175.900 -0.076 0.000 0.960 58 Y CA -0.471 57.602 58.100 -0.045 0.000 1.164 58 Y CB 1.076 39.496 38.460 -0.067 0.000 1.155 58 Y HN 0.765 nan 8.280 nan 0.000 0.478 59 E N 3.503 123.609 120.200 -0.156 0.000 2.277 59 E HA 0.548 4.885 4.350 -0.021 0.000 0.266 59 E C -1.741 174.878 176.600 0.033 0.000 0.901 59 E CA -1.231 55.140 56.400 -0.048 0.000 0.782 59 E CB 2.302 31.975 29.700 -0.045 0.000 1.228 59 E HN 0.510 nan 8.360 nan 0.000 0.424 60 N N 0.965 119.708 118.700 0.073 0.000 2.369 60 N HA 0.127 4.855 4.740 -0.021 0.000 0.287 60 N C -1.503 174.052 175.510 0.075 0.000 1.067 60 N CA -0.384 52.735 53.050 0.115 0.000 0.888 60 N CB 1.313 39.834 38.487 0.058 0.000 1.616 60 N HN 0.797 nan 8.380 nan 0.000 0.482 61 E N 2.150 122.392 120.200 0.071 0.000 2.389 61 E HA -0.208 4.130 4.350 -0.021 0.000 0.243 61 E C 0.542 177.187 176.600 0.075 0.000 1.154 61 E CA 0.783 57.219 56.400 0.060 0.000 0.723 61 E CB -1.649 28.087 29.700 0.061 0.000 1.261 61 E HN 1.065 nan 8.360 nan 0.000 0.390 62 G N 0.012 108.868 108.800 0.094 0.000 2.168 62 G HA2 -0.383 3.565 3.960 -0.021 0.000 0.257 62 G HA3 -0.383 3.565 3.960 -0.021 0.000 0.257 62 G C 0.039 175.079 174.900 0.234 0.000 0.997 62 G CA 0.984 46.167 45.100 0.138 0.000 0.708 62 G HN 0.376 nan 8.290 nan 0.000 0.520 63 Q N -1.219 118.699 119.800 0.197 0.000 2.342 63 Q HA 0.679 5.006 4.340 -0.021 0.000 0.267 63 Q C -0.416 175.637 176.000 0.089 0.000 1.038 63 Q CA -1.106 54.809 55.803 0.187 0.000 0.832 63 Q CB 2.197 31.012 28.738 0.129 0.000 1.323 63 Q HN 0.189 nan 8.270 nan 0.000 0.448 64 L N 3.789 125.028 121.223 0.026 0.000 2.325 64 L HA 0.117 4.445 4.340 -0.021 0.000 0.284 64 L C 0.023 176.937 176.870 0.072 0.000 1.089 64 L CA 0.453 55.222 54.840 -0.118 0.000 0.836 64 L CB 0.317 42.238 42.059 -0.229 0.000 1.184 64 L HN 0.779 nan 8.230 nan 0.000 0.444 65 I N 3.874 124.483 120.570 0.064 0.000 2.585 65 I HA 0.293 4.451 4.170 -0.021 0.000 0.254 65 I C 0.919 177.081 176.117 0.075 0.000 1.129 65 I CA 0.770 62.095 61.300 0.042 0.000 1.455 65 I CB -1.198 36.754 38.000 -0.079 0.000 1.111 65 I HN 0.666 nan 8.210 nan 0.000 0.433 66 A N 0.433 123.323 122.820 0.117 0.000 2.601 66 A HA 0.693 5.001 4.320 -0.021 0.000 0.291 66 A C -1.602 176.078 177.584 0.159 0.000 1.075 66 A CA -0.462 51.581 52.037 0.010 0.000 0.671 66 A CB 1.198 20.146 19.000 -0.087 0.000 1.277 66 A HN 0.137 nan 8.150 nan 0.000 0.417 67 F N -1.368 118.656 119.950 0.123 0.000 2.719 67 F HA 0.832 5.349 4.527 -0.018 0.000 0.309 67 F C -1.305 174.583 175.800 0.146 0.000 1.138 67 F CA -0.982 57.086 58.000 0.113 0.000 0.943 67 F CB 1.155 40.191 39.000 0.060 0.000 1.304 67 F HN 0.669 nan 8.300 nan 0.000 0.445 68 I N 1.835 122.625 120.570 0.367 0.000 2.647 68 I HA 0.570 4.728 4.170 -0.021 0.000 0.295 68 I C -2.251 174.100 176.117 0.390 0.000 1.078 68 I CA -0.667 60.824 61.300 0.318 0.000 1.048 68 I CB 1.937 40.075 38.000 0.230 0.000 1.239 68 I HN 0.855 nan 8.210 nan 0.000 0.421 69 W N 7.426 128.803 121.300 0.128 0.000 2.554 69 W HA 0.777 5.423 4.660 -0.024 0.000 0.324 69 W C -0.923 175.628 176.519 0.053 0.000 1.018 69 W CA -1.431 55.935 57.345 0.036 0.000 1.243 69 W CB 1.428 30.899 29.460 0.019 0.000 1.345 69 W HN 0.554 nan 8.180 nan 0.000 0.441 70 G N 3.544 112.503 108.800 0.266 0.000 2.448 70 G HA2 0.526 4.474 3.960 -0.021 0.000 0.324 70 G HA3 0.526 4.474 3.960 -0.021 0.000 0.324 70 G C -2.121 172.969 174.900 0.315 0.000 1.203 70 G CA -0.721 44.505 45.100 0.211 0.000 0.954 70 G HN 0.632 nan 8.290 nan 0.000 0.480 71 H N 0.772 119.977 119.070 0.226 0.000 2.667 71 H HA 0.590 5.130 4.556 -0.027 0.000 0.353 71 H C -1.845 173.689 175.328 0.344 0.000 1.072 71 H CA -1.021 55.206 56.048 0.297 0.000 1.214 71 H CB 1.605 31.411 29.762 0.073 0.000 1.600 71 H HN 0.353 nan 8.280 nan 0.000 0.527 72 F N 4.310 124.074 119.950 -0.310 0.000 2.411 72 F HA 0.377 4.888 4.527 -0.026 0.000 0.350 72 F C -0.193 175.255 175.800 -0.588 0.000 1.114 72 F CA -0.345 57.459 58.000 -0.327 0.000 1.135 72 F CB 1.077 39.944 39.000 -0.223 0.000 1.120 72 F HN 0.491 nan 8.300 nan 0.000 0.495 73 S N 4.884 120.032 115.700 -0.921 0.000 2.422 73 S HA 0.249 4.706 4.470 -0.021 0.000 0.298 73 S C 0.656 174.741 174.600 -0.858 0.000 1.118 73 S CA -0.557 57.270 58.200 -0.622 0.000 1.083 73 S CB 0.266 63.286 63.200 -0.301 0.000 0.971 73 S HN 0.847 nan 8.310 nan 0.000 0.478 74 N N 3.690 122.146 118.700 -0.408 0.000 2.244 74 N HA -0.028 4.700 4.740 -0.021 0.000 0.183 74 N C 2.104 177.516 175.510 -0.163 0.000 1.016 74 N CA 1.353 54.292 53.050 -0.186 0.000 0.866 74 N CB -0.216 38.301 38.487 0.050 0.000 0.980 74 N HN 0.825 nan 8.380 nan 0.000 0.430 75 E N 1.924 122.039 120.200 -0.142 0.000 2.051 75 E HA -0.137 4.200 4.350 -0.021 0.000 0.192 75 E C 1.661 178.188 176.600 -0.121 0.000 0.991 75 E CA 1.373 57.716 56.400 -0.096 0.000 0.799 75 E CB -0.664 28.997 29.700 -0.065 0.000 0.748 75 E HN 0.473 nan 8.360 nan 0.000 0.449 76 K N -0.090 120.199 120.400 -0.184 0.000 2.400 76 K HA 0.217 4.525 4.320 -0.021 0.000 0.194 76 K C 0.436 176.909 176.600 -0.211 0.000 1.033 76 K CA 0.462 56.646 56.287 -0.171 0.000 1.021 76 K CB 0.226 32.631 32.500 -0.158 0.000 0.808 76 K HN 0.240 nan 8.250 nan 0.000 0.505 80 N N 3.507 122.258 118.700 0.084 0.000 2.430 80 N HA 0.623 5.351 4.740 -0.021 0.000 0.292 80 N C -0.605 174.933 175.510 0.047 0.000 1.051 80 N CA -0.424 52.654 53.050 0.047 0.000 0.917 80 N CB 2.550 41.051 38.487 0.023 0.000 1.164 80 N HN 0.633 nan 8.380 nan 0.000 0.484 81 I N 2.293 122.875 120.570 0.021 0.000 2.363 81 I HA 0.024 4.181 4.170 -0.021 0.000 0.292 81 I C 1.649 177.694 176.117 -0.119 0.000 1.075 81 I CA -0.148 61.151 61.300 -0.001 0.000 1.333 81 I CB 0.737 38.761 38.000 0.039 0.000 1.415 81 I HN 0.343 nan 8.210 nan 0.000 0.502 82 E N 4.984 124.998 120.200 -0.310 0.000 2.107 82 E HA -0.003 4.334 4.350 -0.021 0.000 0.191 82 E C -0.059 176.330 176.600 -0.351 0.000 0.982 82 E CA 0.975 57.030 56.400 -0.575 0.000 0.809 82 E CB 0.325 29.065 29.700 -1.599 0.000 0.756 82 E HN 0.347 nan 8.360 nan 0.000 0.459 83 L N 0.064 121.207 121.223 -0.134 0.000 2.666 83 L HA 0.329 4.657 4.340 -0.021 0.000 0.259 83 L C -2.129 174.825 176.870 0.140 0.000 0.919 83 L CA -0.716 54.141 54.840 0.029 0.000 0.927 83 L CB 1.794 43.900 42.059 0.078 0.000 1.423 83 L HN -0.087 nan 8.230 nan 0.000 0.426 84 L N 5.263 126.535 121.223 0.082 0.000 2.409 84 L HA 0.716 5.044 4.340 -0.021 0.000 0.272 84 L C -2.133 174.718 176.870 -0.032 0.000 0.980 84 L CA -0.259 54.595 54.840 0.024 0.000 0.826 84 L CB 1.628 43.699 42.059 0.022 0.000 1.268 84 L HN 0.642 nan 8.230 nan 0.000 0.407 85 Y N 4.246 124.278 120.300 -0.446 0.000 2.470 85 Y HA 0.760 5.298 4.550 -0.021 0.000 0.341 85 Y C -1.588 174.033 175.900 -0.465 0.000 1.021 85 Y CA -0.790 57.019 58.100 -0.485 0.000 1.025 85 Y CB 2.090 40.156 38.460 -0.657 0.000 1.266 85 Y HN 0.406 nan 8.280 nan 0.000 0.448 86 V N 5.225 124.635 119.914 -0.840 0.000 2.540 86 V HA 0.310 4.417 4.120 -0.021 0.000 0.302 86 V C -0.463 175.163 176.094 -0.780 0.000 1.035 86 V CA -1.203 60.739 62.300 -0.597 0.000 0.873 86 V CB 1.650 33.271 31.823 -0.336 0.000 0.992 86 V HN 0.670 nan 8.190 nan 0.000 0.428 87 E N 5.262 125.266 120.200 -0.327 0.000 2.558 87 E HA 0.004 4.342 4.350 -0.021 0.000 0.255 87 E C -1.584 174.940 176.600 -0.126 0.000 0.968 87 E CA -1.194 55.157 56.400 -0.082 0.000 0.939 87 E CB 1.070 30.913 29.700 0.237 0.000 0.921 87 E HN 0.386 nan 8.360 nan 0.000 0.477 88 P HA -0.258 nan 4.420 nan 0.000 0.217 88 P C 1.346 178.543 177.300 -0.173 0.000 1.158 88 P CA 1.554 64.574 63.100 -0.134 0.000 0.887 88 P CB 0.163 31.822 31.700 -0.068 0.000 0.792 89 Q N -1.594 118.056 119.800 -0.251 0.000 2.234 89 Q HA -0.164 4.164 4.340 -0.021 0.000 0.206 89 Q C 0.616 176.221 176.000 -0.658 0.000 0.980 89 Q CA 1.337 56.832 55.803 -0.514 0.000 0.869 89 Q CB -0.299 27.984 28.738 -0.757 0.000 0.912 89 Q HN 0.231 nan 8.270 nan 0.000 0.436 90 F N 0.072 119.960 119.950 -0.103 0.000 2.668 90 F HA 0.340 4.855 4.527 -0.020 0.000 0.301 90 F C 0.309 176.009 175.800 -0.167 0.000 1.106 90 F CA -0.463 57.458 58.000 -0.132 0.000 1.289 90 F CB 0.411 39.324 39.000 -0.144 0.000 1.006 90 F HN -0.180 nan 8.300 nan 0.000 0.535 91 R N 0.741 121.202 120.500 -0.065 0.000 2.679 91 R HA 0.194 4.522 4.340 -0.021 0.000 0.269 91 R C 0.843 177.098 176.300 -0.074 0.000 1.076 91 R CA -0.192 55.852 56.100 -0.093 0.000 1.160 91 R CB 0.204 30.433 30.300 -0.118 0.000 1.054 91 R HN 0.158 nan 8.270 nan 0.000 0.507 92 K N 0.298 120.654 120.400 -0.073 0.000 3.274 92 K HA -0.202 4.106 4.320 -0.021 0.000 0.300 92 K C 0.455 177.024 176.600 -0.051 0.000 1.230 92 K CA 0.654 56.906 56.287 -0.058 0.000 0.884 92 K CB -1.276 31.194 32.500 -0.050 0.000 1.242 92 K HN 0.555 nan 8.250 nan 0.000 0.467 93 L N -0.678 120.508 121.223 -0.062 0.000 2.640 93 L HA 0.118 4.445 4.340 -0.021 0.000 0.230 93 L C 1.432 178.254 176.870 -0.080 0.000 1.123 93 L CA 0.770 55.572 54.840 -0.063 0.000 0.900 93 L CB 0.486 42.501 42.059 -0.072 0.000 1.146 93 L HN 0.542 nan 8.230 nan 0.000 0.484 94 G N 0.247 108.998 108.800 -0.082 0.000 2.159 94 G HA2 -0.267 3.681 3.960 -0.021 0.000 0.227 94 G HA3 -0.267 3.681 3.960 -0.021 0.000 0.227 94 G C 0.789 175.636 174.900 -0.089 0.000 0.986 94 G CA 0.284 45.344 45.100 -0.067 0.000 0.651 94 G HN 0.286 nan 8.290 nan 0.000 0.523 95 I N 0.815 121.290 120.570 -0.158 0.000 2.252 95 I HA -0.047 4.111 4.170 -0.021 0.000 0.245 95 I C 3.122 179.176 176.117 -0.106 0.000 1.102 95 I CA 1.596 62.770 61.300 -0.210 0.000 1.385 95 I CB -0.467 37.283 38.000 -0.418 0.000 1.064 95 I HN 0.304 nan 8.210 nan 0.000 0.414 96 A N 0.519 123.279 122.820 -0.101 0.000 1.908 96 A HA -0.214 4.094 4.320 -0.021 0.000 0.218 96 A C 2.393 179.961 177.584 -0.026 0.000 1.181 96 A CA 2.511 54.509 52.037 -0.064 0.000 0.627 96 A CB -1.129 17.826 19.000 -0.075 0.000 0.818 96 A HN 0.375 nan 8.150 nan 0.000 0.445 97 T N -0.443 114.094 114.554 -0.028 0.000 2.684 97 T HA -0.222 4.115 4.350 -0.021 0.000 0.267 97 T C 2.097 176.799 174.700 0.003 0.000 1.036 97 T CA 1.745 63.840 62.100 -0.009 0.000 1.148 97 T CB -0.284 68.575 68.868 -0.014 0.000 0.863 97 T HN 0.704 nan 8.240 nan 0.000 0.436 98 Q N 0.355 120.157 119.800 0.004 0.000 2.096 98 Q HA -0.097 4.231 4.340 -0.021 0.000 0.204 98 Q C 2.272 178.282 176.000 0.017 0.000 0.982 98 Q CA 1.343 57.160 55.803 0.023 0.000 0.850 98 Q CB -0.332 28.442 28.738 0.060 0.000 0.901 98 Q HN 0.494 nan 8.270 nan 0.000 0.422 99 L N 0.306 121.547 121.223 0.031 0.000 2.046 99 L HA -0.186 4.142 4.340 -0.021 0.000 0.208 99 L C 2.570 179.479 176.870 0.066 0.000 1.077 99 L CA 1.419 56.290 54.840 0.052 0.000 0.747 99 L CB -0.329 41.780 42.059 0.084 0.000 0.896 99 L HN 0.171 nan 8.230 nan 0.000 0.432 100 K N 0.132 120.567 120.400 0.058 0.000 2.057 100 K HA -0.151 4.157 4.320 -0.021 0.000 0.207 100 K C 2.079 178.723 176.600 0.073 0.000 1.049 100 K CA 1.321 57.654 56.287 0.077 0.000 0.931 100 K CB -0.191 32.341 32.500 0.054 0.000 0.714 100 K HN 0.248 nan 8.250 nan 0.000 0.440 101 I N 0.963 121.556 120.570 0.038 0.000 2.179 101 I HA -0.291 3.867 4.170 -0.021 0.000 0.242 101 I C 2.518 178.647 176.117 0.022 0.000 1.088 101 I CA 1.118 62.435 61.300 0.029 0.000 1.357 101 I CB -0.363 37.643 38.000 0.010 0.000 1.051 101 I HN 0.160 nan 8.210 nan 0.000 0.409 102 A N 0.516 123.306 122.820 -0.050 0.000 1.908 102 A HA -0.234 4.074 4.320 -0.021 0.000 0.218 102 A C 2.251 179.870 177.584 0.057 0.000 1.181 102 A CA 1.611 53.531 52.037 -0.195 0.000 0.627 102 A CB -0.849 17.773 19.000 -0.629 0.000 0.818 102 A HN 0.380 nan 8.150 nan 0.000 0.445 103 L N -0.388 120.966 121.223 0.219 0.000 2.093 103 L HA -0.124 4.204 4.340 -0.021 0.000 0.208 103 L C 2.321 179.446 176.870 0.424 0.000 1.085 103 L CA 2.490 57.612 54.840 0.469 0.000 0.755 103 L CB -0.401 41.892 42.059 0.390 0.000 0.904 103 L HN 0.486 nan 8.230 nan 0.000 0.435 104 E N 0.016 120.362 120.200 0.244 0.000 2.072 104 E HA -0.225 4.113 4.350 -0.021 0.000 0.191 104 E C 2.116 178.809 176.600 0.155 0.000 0.985 104 E CA 1.569 58.073 56.400 0.174 0.000 0.801 104 E CB -0.095 29.668 29.700 0.106 0.000 0.750 104 E HN 0.435 nan 8.360 nan 0.000 0.452 105 K N -0.779 119.716 120.400 0.158 0.000 2.057 105 K HA -0.169 4.139 4.320 -0.021 0.000 0.207 105 K C 1.985 178.702 176.600 0.196 0.000 1.049 105 K CA 1.419 57.788 56.287 0.137 0.000 0.931 105 K CB -0.485 32.081 32.500 0.109 0.000 0.714 105 K HN 0.263 nan 8.250 nan 0.000 0.440 106 W N 1.675 123.061 121.300 0.143 0.000 2.355 106 W HA -0.190 4.452 4.660 -0.029 0.000 0.309 106 W C 2.132 178.700 176.519 0.081 0.000 1.206 106 W CA 1.891 59.326 57.345 0.150 0.000 1.284 106 W CB -0.461 29.147 29.460 0.247 0.000 1.145 106 W HN 0.065 nan 8.180 nan 0.000 0.502 107 A N 0.748 123.538 122.820 -0.050 0.000 1.940 107 A HA -0.257 4.050 4.320 -0.021 0.000 0.219 107 A C 1.980 179.403 177.584 -0.269 0.000 1.176 107 A CA 2.178 54.035 52.037 -0.299 0.000 0.631 107 A CB -0.775 18.222 19.000 -0.006 0.000 0.814 107 A HN 0.428 nan 8.150 nan 0.000 0.446 108 K N -0.152 120.173 120.400 -0.126 0.000 2.148 108 K HA -0.060 4.248 4.320 -0.021 0.000 0.204 108 K C 1.322 177.828 176.600 -0.156 0.000 1.050 108 K CA 1.147 57.372 56.287 -0.103 0.000 0.942 108 K CB -0.461 32.018 32.500 -0.035 0.000 0.724 108 K HN 0.753 nan 8.250 nan 0.000 0.446 112 A N 0.455 123.268 122.820 -0.012 0.000 2.310 112 A HA 0.383 4.690 4.320 -0.021 0.000 0.299 112 A C 1.328 178.944 177.584 0.052 0.000 1.147 112 A CA -0.447 51.684 52.037 0.156 0.000 0.818 112 A CB 0.972 20.074 19.000 0.170 0.000 1.096 112 A HN 0.311 nan 8.150 nan 0.000 0.495 113 K N 1.085 121.514 120.400 0.047 0.000 2.097 113 K HA -0.123 4.184 4.320 -0.021 0.000 0.206 113 K C 0.725 177.335 176.600 0.017 0.000 1.049 113 K CA 1.782 58.080 56.287 0.018 0.000 0.933 113 K CB -0.031 32.472 32.500 0.005 0.000 0.717 113 K HN 0.853 nan 8.250 nan 0.000 0.442 114 R N -3.098 117.417 120.500 0.024 0.000 2.789 114 R HA 0.406 4.734 4.340 -0.021 0.000 0.279 114 R C -0.800 175.530 176.300 0.050 0.000 1.010 114 R CA -0.385 55.734 56.100 0.031 0.000 0.855 114 R CB 0.245 30.558 30.300 0.022 0.000 1.312 114 R HN -0.085 nan 8.270 nan 0.000 0.479 115 I N 0.338 120.948 120.570 0.066 0.000 3.062 115 I HA 0.565 4.722 4.170 -0.021 0.000 0.318 115 I C 0.778 176.929 176.117 0.056 0.000 1.026 115 I CA -1.029 60.323 61.300 0.087 0.000 1.096 115 I CB 1.397 39.469 38.000 0.120 0.000 1.348 115 I HN 0.708 nan 8.210 nan 0.000 0.543 116 S N 2.241 117.975 115.700 0.055 0.000 2.558 116 S HA 0.097 4.555 4.470 -0.021 0.000 0.291 116 S C 0.463 175.078 174.600 0.026 0.000 1.306 116 S CA -0.182 58.036 58.200 0.031 0.000 1.056 116 S CB -0.341 62.875 63.200 0.026 0.000 0.836 116 S HN 0.828 nan 8.310 nan 0.000 0.504 117 N N 1.249 119.958 118.700 0.015 0.000 2.347 117 N HA 0.369 5.096 4.740 -0.021 0.000 0.253 117 N C 0.319 175.835 175.510 0.010 0.000 1.274 117 N CA -0.037 53.020 53.050 0.012 0.000 0.941 117 N CB 0.877 39.368 38.487 0.006 0.000 1.200 117 N HN 0.610 nan 8.380 nan 0.000 0.514 118 T N 0.000 114.559 114.554 0.009 0.000 3.816 118 T HA 0.000 4.338 4.350 -0.021 0.000 0.228 118 T CA 0.000 62.105 62.100 0.008 0.000 1.349 118 T CB 0.000 68.874 68.868 0.010 0.000 0.612 118 T HN 0.000 nan 8.240 nan 0.000 0.658