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 1tr0_1_Y DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.008 0.000 1.109 3 T CA 0.000 62.104 62.100 0.007 0.000 1.349 3 T CB 0.000 68.871 68.868 0.006 0.000 0.612 4 R N 2.471 122.977 120.500 0.011 0.000 2.539 4 R HA 0.507 4.847 4.340 0.000 0.000 0.275 4 R C -0.188 176.121 176.300 0.014 0.000 1.077 4 R CA -0.496 55.611 56.100 0.013 0.000 1.097 4 R CB 0.691 31.001 30.300 0.017 0.000 1.018 4 R HN 0.450 nan 8.270 nan 0.000 0.483 5 T N 4.840 119.402 114.554 0.014 0.000 2.821 5 T HA 0.260 4.610 4.350 0.000 0.000 0.307 5 T C -1.876 172.837 174.700 0.022 0.000 1.034 5 T CA -1.339 60.771 62.100 0.016 0.000 0.953 5 T CB 1.112 69.988 68.868 0.013 0.000 0.968 5 T HN 0.446 nan 8.240 nan 0.000 0.462 6 P HA 0.354 nan 4.420 nan 0.000 0.272 6 P C -0.556 176.775 177.300 0.052 0.000 1.223 6 P CA -0.697 62.431 63.100 0.047 0.000 0.784 6 P CB 0.785 32.520 31.700 0.058 0.000 0.923 7 K N 1.985 122.424 120.400 0.064 0.000 2.267 7 K HA 0.314 4.634 4.320 0.000 0.000 0.282 7 K C -0.252 176.478 176.600 0.217 0.000 1.078 7 K CA -0.231 56.102 56.287 0.077 0.000 0.903 7 K CB -0.404 32.037 32.500 -0.098 0.000 1.111 7 K HN 0.377 nan 8.250 nan 0.000 0.475 8 L N 3.691 125.006 121.223 0.153 0.000 2.439 8 L HA 0.253 4.593 4.340 0.000 0.000 0.269 8 L C -0.197 176.743 176.870 0.117 0.000 1.179 8 L CA -0.791 54.118 54.840 0.115 0.000 0.828 8 L CB 0.954 43.035 42.059 0.036 0.000 1.106 8 L HN 0.283 nan 8.230 nan 0.000 0.467 9 V N 2.437 122.364 119.914 0.021 0.000 2.398 9 V HA 0.300 4.420 4.120 0.000 0.000 0.286 9 V C -0.003 176.023 176.094 -0.114 0.000 1.026 9 V CA -0.668 61.539 62.300 -0.155 0.000 0.868 9 V CB 1.628 33.319 31.823 -0.220 0.000 0.982 9 V HN 0.559 nan 8.190 nan 0.000 0.443 10 K N 3.571 123.767 120.400 -0.340 0.000 2.185 10 K HA 0.364 4.684 4.320 0.000 0.000 0.269 10 K C -0.527 175.881 176.600 -0.320 0.000 0.987 10 K CA -0.317 55.728 56.287 -0.403 0.000 0.865 10 K CB 0.617 32.643 32.500 -0.791 0.000 1.090 10 K HN 0.794 nan 8.250 nan 0.000 0.450 11 H N 3.210 122.201 119.070 -0.132 0.000 2.638 11 H HA 0.355 4.911 4.556 0.000 0.000 0.303 11 H C -1.042 174.326 175.328 0.066 0.000 1.034 11 H CA -0.506 55.538 56.048 -0.007 0.000 1.225 11 H CB 0.882 30.715 29.762 0.119 0.000 1.394 11 H HN 0.551 nan 8.280 nan 0.000 0.477 12 T N 6.632 121.131 114.554 -0.092 0.000 2.758 12 T HA 0.224 4.574 4.350 0.000 0.000 0.285 12 T C -0.497 174.160 174.700 -0.071 0.000 0.981 12 T CA -0.619 61.470 62.100 -0.019 0.000 0.965 12 T CB 0.917 69.876 68.868 0.152 0.000 0.927 12 T HN 0.419 nan 8.240 nan 0.000 0.448 13 L N 5.562 126.811 121.223 0.043 0.000 2.325 13 L HA 0.632 4.972 4.340 0.000 0.000 0.281 13 L C -1.373 175.667 176.870 0.283 0.000 1.004 13 L CA -0.526 54.415 54.840 0.169 0.000 0.823 13 L CB 0.724 42.990 42.059 0.344 0.000 1.236 13 L HN 0.564 nan 8.230 nan 0.000 0.415 14 L N 4.735 126.027 121.223 0.116 0.000 2.317 14 L HA 0.729 5.069 4.340 0.000 0.000 0.281 14 L C 0.055 177.063 176.870 0.230 0.000 1.024 14 L CA -0.531 54.342 54.840 0.055 0.000 0.810 14 L CB 1.887 43.712 42.059 -0.389 0.000 1.240 14 L HN 0.763 nan 8.230 nan 0.000 0.427 15 T N 0.226 115.009 114.554 0.381 0.000 2.906 15 T HA 0.612 4.962 4.350 0.000 0.000 0.295 15 T C -0.714 174.047 174.700 0.101 0.000 1.075 15 T CA -0.946 61.291 62.100 0.227 0.000 1.005 15 T CB 2.709 71.554 68.868 -0.038 0.000 1.136 15 T HN 0.635 nan 8.240 nan 0.000 0.498 16 R N 1.249 121.649 120.500 -0.166 0.000 2.621 16 R HA 0.611 4.951 4.340 0.000 0.000 0.292 16 R C -1.479 174.568 176.300 -0.422 0.000 0.969 16 R CA -0.865 55.082 56.100 -0.254 0.000 0.887 16 R CB 1.232 31.393 30.300 -0.231 0.000 1.180 16 R HN 0.638 nan 8.270 nan 0.000 0.450 17 F N 2.687 122.569 119.950 -0.113 0.000 2.385 17 F HA 0.354 4.881 4.527 0.000 0.000 0.336 17 F C 0.804 176.542 175.800 -0.105 0.000 1.100 17 F CA -0.407 57.514 58.000 -0.133 0.000 1.116 17 F CB 1.112 40.038 39.000 -0.123 0.000 1.166 17 F HN 0.248 nan 8.300 nan 0.000 0.511 18 K N 1.801 122.231 120.400 0.051 0.000 2.518 18 K HA -0.090 4.230 4.320 0.000 0.000 0.276 18 K C 0.365 176.989 176.600 0.040 0.000 0.974 18 K CA 0.063 56.359 56.287 0.014 0.000 0.986 18 K CB 0.363 32.858 32.500 -0.010 0.000 0.901 18 K HN 0.574 nan 8.250 nan 0.000 0.497 19 D N 2.130 122.540 120.400 0.016 0.000 2.221 19 D HA -0.181 4.459 4.640 0.000 0.000 0.204 19 D C 1.631 177.942 176.300 0.018 0.000 0.982 19 D CA 1.276 55.287 54.000 0.019 0.000 0.857 19 D CB 0.169 40.973 40.800 0.007 0.000 0.934 19 D HN 0.629 nan 8.370 nan 0.000 0.475 20 E N 0.445 120.653 120.200 0.014 0.000 2.481 20 E HA -0.091 4.259 4.350 0.000 0.000 0.195 20 E C 0.514 177.123 176.600 0.014 0.000 1.047 20 E CA 0.057 56.463 56.400 0.011 0.000 0.867 20 E CB 0.138 29.841 29.700 0.006 0.000 0.858 20 E HN 0.153 nan 8.360 nan 0.000 0.513 21 I N 3.854 124.436 120.570 0.021 0.000 2.496 21 I HA 0.024 4.194 4.170 0.000 0.000 0.285 21 I C 1.020 177.131 176.117 -0.010 0.000 1.080 21 I CA 0.002 61.310 61.300 0.014 0.000 1.404 21 I CB 0.590 38.608 38.000 0.031 0.000 1.403 21 I HN -0.008 nan 8.210 nan 0.000 0.539 22 T N 3.589 118.137 114.554 -0.010 0.000 2.899 22 T HA 0.254 4.605 4.350 0.000 0.000 0.284 22 T C 1.282 175.960 174.700 -0.037 0.000 1.004 22 T CA -0.621 61.471 62.100 -0.014 0.000 1.043 22 T CB 1.653 70.520 68.868 -0.002 0.000 1.013 22 T HN 0.645 nan 8.240 nan 0.000 0.518 23 R N 0.568 121.057 120.500 -0.019 0.000 2.103 23 R HA -0.164 4.176 4.340 0.000 0.000 0.242 23 R C 2.095 178.389 176.300 -0.009 0.000 1.142 23 R CA 2.052 58.145 56.100 -0.011 0.000 0.960 23 R CB -0.335 29.977 30.300 0.020 0.000 0.858 23 R HN 0.869 nan 8.270 nan 0.000 0.439 24 E N 0.029 120.226 120.200 -0.005 0.000 2.077 24 E HA -0.220 4.130 4.350 0.000 0.000 0.193 24 E C 2.191 178.778 176.600 -0.021 0.000 0.989 24 E CA 1.275 57.671 56.400 -0.007 0.000 0.800 24 E CB -0.002 29.693 29.700 -0.009 0.000 0.746 24 E HN 0.509 nan 8.360 nan 0.000 0.452 25 Q N 0.254 120.045 119.800 -0.016 0.000 2.084 25 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 25 Q C 2.287 178.329 176.000 0.069 0.000 0.978 25 Q CA 1.100 56.907 55.803 0.007 0.000 0.844 25 Q CB -0.066 28.718 28.738 0.077 0.000 0.898 25 Q HN 0.320 nan 8.270 nan 0.000 0.426 26 I N 0.973 121.533 120.570 -0.018 0.000 2.179 26 I HA -0.273 3.897 4.170 0.000 0.000 0.242 26 I C 1.577 177.717 176.117 0.038 0.000 1.088 26 I CA 1.036 62.276 61.300 -0.099 0.000 1.357 26 I CB -0.261 37.471 38.000 -0.447 0.000 1.051 26 I HN 0.137 nan 8.210 nan 0.000 0.409 27 D N 0.853 121.265 120.400 0.019 0.000 2.123 27 D HA -0.166 4.474 4.640 0.000 0.000 0.196 27 D C 1.931 178.247 176.300 0.027 0.000 0.992 27 D CA 1.120 55.143 54.000 0.038 0.000 0.833 27 D CB -0.471 40.357 40.800 0.046 0.000 0.954 27 D HN 0.280 nan 8.370 nan 0.000 0.455 28 N N -0.172 118.519 118.700 -0.015 0.000 2.142 28 N HA -0.136 4.604 4.740 0.000 0.000 0.186 28 N C 1.904 177.380 175.510 -0.057 0.000 1.023 28 N CA 0.682 53.686 53.050 -0.077 0.000 0.852 28 N CB -0.513 37.864 38.487 -0.184 0.000 0.998 28 N HN 0.379 nan 8.380 nan 0.000 0.424 29 Y N 1.247 121.605 120.300 0.098 0.000 2.224 29 Y HA -0.002 4.548 4.550 0.000 0.000 0.289 29 Y C 2.319 178.299 175.900 0.133 0.000 1.146 29 Y CA 0.544 58.757 58.100 0.188 0.000 1.182 29 Y CB -0.111 38.563 38.460 0.357 0.000 0.983 29 Y HN 0.007 nan 8.280 nan 0.000 0.524 30 I N -0.060 120.637 120.570 0.211 0.000 2.286 30 I HA -0.327 3.843 4.170 0.000 0.000 0.248 30 I C 1.760 177.878 176.117 0.002 0.000 1.115 30 I CA 0.999 62.326 61.300 0.045 0.000 1.392 30 I CB -0.394 37.490 38.000 -0.193 0.000 1.065 30 I HN 0.304 nan 8.210 nan 0.000 0.418 31 N N 0.996 119.710 118.700 0.023 0.000 2.104 31 N HA -0.190 4.550 4.740 0.000 0.000 0.190 31 N C 1.422 176.913 175.510 -0.032 0.000 1.024 31 N CA 1.457 54.515 53.050 0.012 0.000 0.853 31 N CB -0.492 38.005 38.487 0.016 0.000 1.008 31 N HN 0.322 nan 8.380 nan 0.000 0.424 32 D N -0.235 120.162 120.400 -0.005 0.000 2.178 32 D HA -0.134 4.506 4.640 0.000 0.000 0.201 32 D C 1.747 177.880 176.300 -0.280 0.000 0.980 32 D CA 0.616 54.603 54.000 -0.022 0.000 0.842 32 D CB -0.348 40.574 40.800 0.203 0.000 0.948 32 D HN 0.439 nan 8.370 nan 0.000 0.472 33 Y N 1.032 120.950 120.300 -0.637 0.000 2.163 33 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 33 Y C 2.331 177.621 175.900 -1.018 0.000 1.136 33 Y CA 1.143 58.516 58.100 -1.210 0.000 1.147 33 Y CB 0.158 37.989 38.460 -1.048 0.000 0.987 33 Y HN -0.067 nan 8.280 nan 0.000 0.509 34 T N 0.316 114.550 114.554 -0.534 0.000 2.759 34 T HA -0.252 4.098 4.350 0.000 0.000 0.269 34 T C 1.409 175.936 174.700 -0.288 0.000 1.042 34 T CA 1.666 63.508 62.100 -0.429 0.000 1.140 34 T CB -0.550 68.322 68.868 0.006 0.000 0.864 34 T HN 0.357 nan 8.240 nan 0.000 0.455 35 N N 0.851 119.425 118.700 -0.210 0.000 2.364 35 N HA -0.009 4.731 4.740 0.000 0.000 0.183 35 N C 1.610 177.033 175.510 -0.146 0.000 1.022 35 N CA 0.634 53.604 53.050 -0.135 0.000 0.883 35 N CB -0.496 37.935 38.487 -0.093 0.000 0.965 35 N HN 0.378 nan 8.380 nan 0.000 0.438 36 L N -0.087 121.002 121.223 -0.222 0.000 2.127 36 L HA -0.180 4.160 4.340 0.000 0.000 0.211 36 L C 2.126 178.953 176.870 -0.072 0.000 1.089 36 L CA 0.675 55.431 54.840 -0.140 0.000 0.757 36 L CB -0.516 41.459 42.059 -0.140 0.000 0.899 36 L HN 0.304 nan 8.230 nan 0.000 0.434 37 L N -0.044 121.106 121.223 -0.122 0.000 2.021 37 L HA -0.311 4.029 4.340 0.000 0.000 0.215 37 L C 2.259 179.109 176.870 -0.033 0.000 1.074 37 L CA 1.791 56.591 54.840 -0.067 0.000 0.760 37 L CB -0.473 41.548 42.059 -0.062 0.000 0.889 37 L HN 0.327 nan 8.230 nan 0.000 0.433 38 D N -0.378 120.000 120.400 -0.037 0.000 2.183 38 D HA -0.131 4.509 4.640 0.000 0.000 0.203 38 D C 2.170 178.464 176.300 -0.011 0.000 0.969 38 D CA 0.958 54.945 54.000 -0.021 0.000 0.842 38 D CB 0.112 40.899 40.800 -0.022 0.000 0.957 38 D HN 0.228 nan 8.370 nan 0.000 0.484 39 L N -0.310 120.904 121.223 -0.015 0.000 2.375 39 L HA 0.190 4.530 4.340 0.000 0.000 0.215 39 L C 0.440 177.320 176.870 0.018 0.000 1.108 39 L CA 0.300 55.137 54.840 -0.005 0.000 0.830 39 L CB 0.265 42.313 42.059 -0.018 0.000 0.959 39 L HN -0.002 nan 8.230 nan 0.000 0.457 40 I N 0.490 121.086 120.570 0.044 0.000 2.464 40 I HA 0.186 4.356 4.170 0.000 0.000 0.277 40 I C -1.731 174.444 176.117 0.097 0.000 1.040 40 I CA -1.549 59.810 61.300 0.099 0.000 1.153 40 I CB 1.633 39.758 38.000 0.208 0.000 1.274 40 I HN -0.208 nan 8.210 nan 0.000 0.469 41 P HA -0.158 nan 4.420 nan 0.000 0.219 41 P C 1.574 178.918 177.300 0.072 0.000 1.146 41 P CA 1.086 64.219 63.100 0.054 0.000 0.808 41 P CB 0.191 31.917 31.700 0.043 0.000 0.779 42 S N -2.032 113.747 115.700 0.131 0.000 2.481 42 S HA -0.028 4.442 4.470 0.000 0.000 0.231 42 S C 0.974 175.685 174.600 0.185 0.000 0.996 42 S CA 0.098 58.408 58.200 0.184 0.000 0.942 42 S CB -0.999 62.345 63.200 0.241 0.000 0.768 42 S HN 0.090 nan 8.310 nan 0.000 0.520 43 M N 1.778 121.424 119.600 0.076 0.000 2.188 43 M HA 0.222 4.702 4.480 0.000 0.000 0.354 43 M C 0.393 176.539 176.300 -0.257 0.000 1.342 43 M CA -0.249 54.862 55.300 -0.316 0.000 1.117 43 M CB 0.704 33.165 32.600 -0.231 0.000 1.670 43 M HN -0.068 nan 8.290 nan 0.000 0.466 44 K N 1.913 122.097 120.400 -0.360 0.000 2.276 44 K HA 0.205 4.525 4.320 0.000 0.000 0.198 44 K C 0.269 176.775 176.600 -0.156 0.000 1.052 44 K CA 0.563 56.735 56.287 -0.192 0.000 0.984 44 K CB 0.307 32.714 32.500 -0.156 0.000 0.836 44 K HN 0.800 nan 8.250 nan 0.000 0.490 45 S N -0.986 114.595 115.700 -0.199 0.000 2.588 45 S HA 0.661 5.131 4.470 0.000 0.000 0.269 45 S C -1.450 173.133 174.600 -0.029 0.000 1.157 45 S CA -0.984 57.158 58.200 -0.096 0.000 0.824 45 S CB 1.521 64.667 63.200 -0.089 0.000 1.126 45 S HN 0.068 nan 8.310 nan 0.000 0.464 46 F N 1.444 121.310 119.950 -0.139 0.000 2.588 46 F HA 0.665 5.192 4.527 0.000 0.000 0.318 46 F C -1.540 174.236 175.800 -0.039 0.000 1.155 46 F CA -0.332 57.598 58.000 -0.116 0.000 0.967 46 F CB 1.516 40.441 39.000 -0.125 0.000 1.236 46 F HN 0.788 nan 8.300 nan 0.000 0.455 47 N N 5.807 124.126 118.700 -0.636 0.000 2.329 47 N HA 0.432 5.172 4.740 0.000 0.000 0.282 47 N C -1.921 173.232 175.510 -0.595 0.000 1.198 47 N CA -0.402 52.340 53.050 -0.514 0.000 0.790 47 N CB 2.824 41.127 38.487 -0.306 0.000 1.579 47 N HN 0.773 nan 8.380 nan 0.000 0.475 48 W N 0.015 120.978 121.300 -0.562 0.000 3.075 48 W HA 0.781 5.441 4.660 0.000 0.000 0.334 48 W C -1.139 175.160 176.519 -0.367 0.000 1.243 48 W CA -0.924 56.119 57.345 -0.502 0.000 1.170 48 W CB 0.920 30.134 29.460 -0.410 0.000 1.452 48 W HN 0.604 nan 8.180 nan 0.000 0.572 49 G N 0.553 109.145 108.800 -0.346 0.000 2.606 49 G HA2 0.605 4.565 3.960 0.000 0.000 0.300 49 G HA3 0.605 4.565 3.960 0.000 0.000 0.300 49 G C -1.438 173.312 174.900 -0.249 0.000 1.360 49 G CA -0.274 44.538 45.100 -0.479 0.000 0.783 49 G HN 0.834 nan 8.290 nan 0.000 0.484 50 T N -1.984 112.446 114.554 -0.207 0.000 2.907 50 T HA 0.548 4.898 4.350 0.000 0.000 0.292 50 T C -0.651 174.043 174.700 -0.010 0.000 1.043 50 T CA -0.455 61.605 62.100 -0.068 0.000 1.003 50 T CB 1.997 70.883 68.868 0.030 0.000 1.084 50 T HN 0.639 nan 8.240 nan 0.000 0.483 51 D N 1.133 121.572 120.400 0.066 0.000 2.581 51 D HA -0.052 4.588 4.640 0.000 0.000 0.238 51 D C 0.904 177.222 176.300 0.031 0.000 1.145 51 D CA 0.069 54.102 54.000 0.054 0.000 0.866 51 D CB 0.149 41.006 40.800 0.094 0.000 1.151 51 D HN 0.576 nan 8.370 nan 0.000 0.500 52 L N 3.493 124.719 121.223 0.005 0.000 2.478 52 L HA 0.122 4.462 4.340 0.000 0.000 0.223 52 L C 1.963 178.837 176.870 0.007 0.000 1.140 52 L CA 0.505 55.341 54.840 -0.005 0.000 0.842 52 L CB -0.473 41.572 42.059 -0.023 0.000 0.953 52 L HN 0.839 nan 8.230 nan 0.000 0.452 53 G N -0.161 108.649 108.800 0.018 0.000 2.160 53 G HA2 -0.332 3.628 3.960 0.000 0.000 0.251 53 G HA3 -0.332 3.628 3.960 0.000 0.000 0.251 53 G C 0.668 175.575 174.900 0.012 0.000 1.008 53 G CA 0.566 45.678 45.100 0.020 0.000 0.724 53 G HN 0.358 nan 8.290 nan 0.000 0.514 54 M N -0.376 119.228 119.600 0.007 0.000 2.465 54 M HA 0.231 4.711 4.480 0.000 0.000 0.249 54 M C 0.819 177.122 176.300 0.005 0.000 1.130 54 M CA 0.466 55.768 55.300 0.003 0.000 1.067 54 M CB 0.262 32.860 32.600 -0.003 0.000 1.394 54 M HN 0.166 nan 8.290 nan 0.000 0.483 55 E N 0.570 120.776 120.200 0.009 0.000 2.232 55 E HA 0.232 4.582 4.350 0.000 0.000 0.265 55 E C -0.412 176.196 176.600 0.013 0.000 1.001 55 E CA -0.308 56.099 56.400 0.011 0.000 0.870 55 E CB 1.303 31.011 29.700 0.013 0.000 1.175 55 E HN -0.080 nan 8.360 nan 0.000 0.407 56 S N 0.322 116.029 115.700 0.012 0.000 2.642 56 S HA -0.034 4.436 4.470 0.000 0.000 0.308 56 S C 1.191 175.801 174.600 0.017 0.000 1.255 56 S CA 0.384 58.592 58.200 0.013 0.000 1.057 56 S CB 0.334 63.541 63.200 0.011 0.000 0.785 56 S HN 0.566 nan 8.310 nan 0.000 0.500 57 A N 4.378 127.208 122.820 0.017 0.000 2.019 57 A HA -0.101 4.219 4.320 0.000 0.000 0.219 57 A C 2.082 179.679 177.584 0.023 0.000 1.164 57 A CA 1.523 53.572 52.037 0.020 0.000 0.644 57 A CB -0.432 18.578 19.000 0.016 0.000 0.805 57 A HN 0.966 nan 8.150 nan 0.000 0.449 58 E N 0.547 120.759 120.200 0.020 0.000 2.371 58 E HA -0.045 4.305 4.350 0.000 0.000 0.194 58 E C 1.676 178.296 176.600 0.033 0.000 1.012 58 E CA 0.517 56.930 56.400 0.022 0.000 0.860 58 E CB -0.578 29.132 29.700 0.017 0.000 0.811 58 E HN 0.615 nan 8.360 nan 0.000 0.502 59 L N 2.155 123.398 121.223 0.034 0.000 2.201 59 L HA -0.129 4.211 4.340 0.000 0.000 0.212 59 L C 2.216 179.122 176.870 0.061 0.000 1.105 59 L CA 1.421 56.284 54.840 0.039 0.000 0.775 59 L CB -0.655 41.420 42.059 0.028 0.000 0.913 59 L HN 0.239 nan 8.230 nan 0.000 0.440 60 N N 0.151 118.896 118.700 0.075 0.000 2.461 60 N HA -0.156 4.584 4.740 0.000 0.000 0.188 60 N C 0.152 175.782 175.510 0.201 0.000 1.134 60 N CA 0.116 53.241 53.050 0.125 0.000 0.878 60 N CB -0.021 38.535 38.487 0.116 0.000 0.972 60 N HN 0.126 nan 8.380 nan 0.000 0.456 61 R N -0.236 120.340 120.500 0.125 0.000 3.516 61 R HA -0.178 4.162 4.340 0.000 0.000 0.271 61 R C 1.130 177.403 176.300 -0.045 0.000 1.098 61 R CA 0.916 57.072 56.100 0.094 0.000 0.732 61 R CB -2.718 27.693 30.300 0.186 0.000 1.152 61 R HN 0.645 nan 8.270 nan 0.000 0.455 62 G N -1.823 106.949 108.800 -0.047 0.000 2.205 62 G HA2 -0.395 3.565 3.960 0.000 0.000 0.261 62 G HA3 -0.395 3.565 3.960 0.000 0.000 0.261 62 G C 0.052 174.837 174.900 -0.191 0.000 0.980 62 G CA 0.468 45.479 45.100 -0.148 0.000 0.632 62 G HN 0.428 nan 8.290 nan 0.000 0.533 63 Y N 1.534 121.848 120.300 0.023 0.000 2.402 63 Y HA 0.393 4.943 4.550 0.000 0.000 0.333 63 Y C 2.057 178.002 175.900 0.074 0.000 1.076 63 Y CA 0.700 58.821 58.100 0.035 0.000 1.299 63 Y CB 1.250 39.734 38.460 0.040 0.000 1.197 63 Y HN 0.205 nan 8.280 nan 0.000 0.517 64 T N -1.818 112.887 114.554 0.252 0.000 3.023 64 T HA 0.150 4.500 4.350 0.000 0.000 0.249 64 T C 0.013 175.007 174.700 0.491 0.000 1.050 64 T CA 0.383 62.667 62.100 0.307 0.000 1.088 64 T CB 0.017 69.046 68.868 0.269 0.000 0.946 64 T HN 0.445 nan 8.240 nan 0.000 0.480 65 H N 0.803 119.970 119.070 0.161 0.000 2.637 65 H HA 0.831 5.387 4.556 0.000 0.000 0.363 65 H C -0.830 174.434 175.328 -0.106 0.000 1.131 65 H CA -1.102 54.972 56.048 0.043 0.000 1.183 65 H CB 1.769 31.634 29.762 0.171 0.000 1.637 65 H HN 0.451 nan 8.280 nan 0.000 0.531 66 A N 3.082 125.752 122.820 -0.251 0.000 2.371 66 A HA 0.694 5.014 4.320 0.000 0.000 0.311 66 A C -1.513 175.805 177.584 -0.443 0.000 1.068 66 A CA -0.587 51.323 52.037 -0.212 0.000 0.744 66 A CB 0.547 19.485 19.000 -0.104 0.000 1.239 66 A HN 0.493 nan 8.150 nan 0.000 0.435 67 F N 0.972 121.002 119.950 0.134 0.000 2.507 67 F HA 0.427 4.954 4.527 0.000 0.000 0.328 67 F C 0.324 176.090 175.800 -0.057 0.000 1.136 67 F CA -0.137 57.878 58.000 0.026 0.000 0.930 67 F CB 2.257 41.401 39.000 0.241 0.000 1.166 67 F HN 0.571 nan 8.300 nan 0.000 0.436 68 E N 2.123 122.269 120.200 -0.090 0.000 2.145 68 E HA 0.497 4.848 4.350 0.000 0.000 0.270 68 E C -1.072 175.498 176.600 -0.049 0.000 0.906 68 E CA -0.660 55.700 56.400 -0.068 0.000 0.761 68 E CB 2.009 31.635 29.700 -0.124 0.000 1.116 68 E HN 0.414 nan 8.360 nan 0.000 0.408 69 S N 1.765 117.507 115.700 0.070 0.000 2.478 69 S HA 0.409 4.879 4.470 0.000 0.000 0.312 69 S C -0.433 174.045 174.600 -0.203 0.000 1.094 69 S CA -0.683 57.516 58.200 -0.001 0.000 1.081 69 S CB 1.749 65.022 63.200 0.122 0.000 1.007 69 S HN 0.332 nan 8.310 nan 0.000 0.475 70 T N 3.726 118.019 114.554 -0.436 0.000 2.824 70 T HA 0.679 5.029 4.350 0.000 0.000 0.280 70 T C -0.846 173.372 174.700 -0.805 0.000 0.995 70 T CA -0.232 61.623 62.100 -0.408 0.000 1.009 70 T CB 0.256 68.987 68.868 -0.229 0.000 0.955 70 T HN 0.363 nan 8.240 nan 0.000 0.452 71 F N 0.291 120.168 119.950 -0.122 0.000 2.611 71 F HA 0.449 4.976 4.527 0.000 0.000 0.324 71 F C 1.423 177.188 175.800 -0.058 0.000 1.061 71 F CA -1.131 56.809 58.000 -0.100 0.000 0.954 71 F CB 1.553 40.472 39.000 -0.136 0.000 1.301 71 F HN 0.525 nan 8.300 nan 0.000 0.482 72 E N -0.009 120.282 120.200 0.152 0.000 2.442 72 E HA 0.117 4.467 4.350 0.000 0.000 0.195 72 E C -0.363 176.321 176.600 0.139 0.000 1.030 72 E CA 0.289 56.755 56.400 0.110 0.000 0.869 72 E CB 0.421 30.168 29.700 0.078 0.000 0.857 72 E HN 0.541 nan 8.360 nan 0.000 0.505 73 S N -1.904 113.876 115.700 0.133 0.000 2.595 73 S HA 0.260 4.730 4.470 0.000 0.000 0.270 73 S C 0.103 174.700 174.600 -0.005 0.000 1.145 73 S CA -0.981 57.288 58.200 0.114 0.000 0.825 73 S CB 1.356 64.616 63.200 0.101 0.000 1.107 73 S HN -0.102 nan 8.310 nan 0.000 0.461 74 K N 1.126 121.509 120.400 -0.028 0.000 2.063 74 K HA -0.111 4.209 4.320 0.000 0.000 0.208 74 K C 2.436 178.978 176.600 -0.097 0.000 1.048 74 K CA 1.924 58.142 56.287 -0.115 0.000 0.928 74 K CB -0.483 31.981 32.500 -0.059 0.000 0.713 74 K HN 0.760 nan 8.250 nan 0.000 0.442 75 S N 0.531 116.213 115.700 -0.031 0.000 2.370 75 S HA -0.136 4.334 4.470 0.000 0.000 0.226 75 S C 2.280 176.851 174.600 -0.050 0.000 1.033 75 S CA 1.249 59.431 58.200 -0.030 0.000 1.011 75 S CB -1.013 62.190 63.200 0.005 0.000 0.852 75 S HN 0.397 nan 8.310 nan 0.000 0.457 76 G N 2.093 110.879 108.800 -0.025 0.000 2.446 76 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 76 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 76 G C 1.385 176.144 174.900 -0.234 0.000 1.168 76 G CA 1.062 46.167 45.100 0.010 0.000 0.771 76 G HN 0.489 nan 8.290 nan 0.000 0.551 77 L N 0.420 121.292 121.223 -0.586 0.000 2.042 77 L HA -0.073 4.267 4.340 0.000 0.000 0.210 77 L C 2.741 179.325 176.870 -0.476 0.000 1.076 77 L CA 2.546 56.751 54.840 -1.058 0.000 0.749 77 L CB -0.805 40.743 42.059 -0.852 0.000 0.893 77 L HN 0.292 nan 8.230 nan 0.000 0.432 78 Q N 0.028 119.670 119.800 -0.265 0.000 2.084 78 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 78 Q C 2.118 178.061 176.000 -0.095 0.000 0.978 78 Q CA 2.100 57.816 55.803 -0.145 0.000 0.844 78 Q CB -0.185 28.496 28.738 -0.094 0.000 0.898 78 Q HN 0.670 nan 8.270 nan 0.000 0.426 79 E N -1.287 118.870 120.200 -0.071 0.000 2.085 79 E HA -0.235 4.115 4.350 0.000 0.000 0.194 79 E C 1.742 178.348 176.600 0.010 0.000 0.994 79 E CA 1.283 57.673 56.400 -0.017 0.000 0.801 79 E CB -0.332 29.381 29.700 0.022 0.000 0.743 79 E HN 0.508 nan 8.360 nan 0.000 0.453 80 Y N 1.393 121.606 120.300 -0.146 0.000 2.145 80 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 80 Y C 1.971 177.796 175.900 -0.125 0.000 1.145 80 Y CA 1.439 59.475 58.100 -0.106 0.000 1.148 80 Y CB -0.205 38.163 38.460 -0.153 0.000 0.981 80 Y HN -0.058 nan 8.280 nan 0.000 0.507 81 L N 0.028 121.201 121.223 -0.084 0.000 2.127 81 L HA -0.225 4.115 4.340 0.000 0.000 0.211 81 L C 1.335 178.123 176.870 -0.137 0.000 1.089 81 L CA 1.529 56.284 54.840 -0.141 0.000 0.757 81 L CB -0.459 41.547 42.059 -0.088 0.000 0.899 81 L HN 0.256 nan 8.230 nan 0.000 0.434 82 D N -0.734 119.604 120.400 -0.102 0.000 2.339 82 D HA 0.012 4.652 4.640 0.000 0.000 0.217 82 D C 1.020 177.272 176.300 -0.079 0.000 1.050 82 D CA 0.220 54.174 54.000 -0.076 0.000 0.856 82 D CB 0.149 40.918 40.800 -0.052 0.000 0.922 82 D HN 0.236 nan 8.370 nan 0.000 0.518 83 S N -0.250 115.384 115.700 -0.111 0.000 2.565 83 S HA 0.440 4.910 4.470 0.000 0.000 0.276 83 S C 1.408 175.954 174.600 -0.091 0.000 1.326 83 S CA -0.277 57.867 58.200 -0.093 0.000 1.045 83 S CB 2.134 65.272 63.200 -0.102 0.000 0.918 83 S HN 0.057 nan 8.310 nan 0.000 0.505 84 A N 3.132 125.918 122.820 -0.057 0.000 1.969 84 A HA 0.197 4.517 4.320 0.000 0.000 0.218 84 A C 2.348 179.905 177.584 -0.045 0.000 1.169 84 A CA 1.495 53.505 52.037 -0.045 0.000 0.635 84 A CB -1.485 17.497 19.000 -0.029 0.000 0.810 84 A HN 1.346 nan 8.150 nan 0.000 0.445 85 A N -0.335 122.454 122.820 -0.050 0.000 1.902 85 A HA -0.033 4.287 4.320 0.000 0.000 0.217 85 A C 2.117 179.669 177.584 -0.053 0.000 1.181 85 A CA 1.707 53.719 52.037 -0.042 0.000 0.623 85 A CB -0.611 18.364 19.000 -0.042 0.000 0.818 85 A HN 0.690 nan 8.150 nan 0.000 0.443 86 L N -0.144 120.996 121.223 -0.138 0.000 2.046 86 L HA -0.059 4.281 4.340 0.000 0.000 0.208 86 L C 2.658 179.494 176.870 -0.056 0.000 1.077 86 L CA 2.229 56.967 54.840 -0.171 0.000 0.747 86 L CB -0.838 40.956 42.059 -0.442 0.000 0.896 86 L HN 0.341 nan 8.230 nan 0.000 0.432 87 A N -0.420 122.356 122.820 -0.072 0.000 1.940 87 A HA -0.161 4.159 4.320 0.000 0.000 0.219 87 A C 2.453 180.021 177.584 -0.026 0.000 1.176 87 A CA 2.000 54.007 52.037 -0.050 0.000 0.631 87 A CB -1.196 17.774 19.000 -0.049 0.000 0.814 87 A HN 0.604 nan 8.150 nan 0.000 0.446 88 A N -1.318 121.502 122.820 -0.001 0.000 1.898 88 A HA -0.006 4.314 4.320 0.000 0.000 0.216 88 A C 2.080 179.695 177.584 0.052 0.000 1.181 88 A CA 1.496 53.545 52.037 0.021 0.000 0.620 88 A CB -0.669 18.349 19.000 0.029 0.000 0.819 88 A HN 0.732 nan 8.150 nan 0.000 0.442 89 F N 0.865 120.772 119.950 -0.071 0.000 2.113 89 F HA -0.003 4.524 4.527 0.000 0.000 0.297 89 F C 2.495 178.255 175.800 -0.067 0.000 1.103 89 F CA 1.430 59.382 58.000 -0.080 0.000 1.248 89 F CB -0.284 38.599 39.000 -0.195 0.000 0.999 89 F HN 0.242 nan 8.300 nan 0.000 0.475 90 A N 0.017 122.679 122.820 -0.264 0.000 1.933 90 A HA -0.257 4.063 4.320 0.000 0.000 0.218 90 A C 2.160 179.599 177.584 -0.241 0.000 1.175 90 A CA 1.850 53.711 52.037 -0.293 0.000 0.628 90 A CB -1.087 17.849 19.000 -0.106 0.000 0.814 90 A HN 0.617 nan 8.150 nan 0.000 0.444 91 E N -0.721 119.389 120.200 -0.151 0.000 2.118 91 E HA -0.142 4.208 4.350 0.000 0.000 0.195 91 E C 1.921 178.452 176.600 -0.115 0.000 0.992 91 E CA 1.203 57.540 56.400 -0.105 0.000 0.804 91 E CB -0.336 29.331 29.700 -0.055 0.000 0.741 91 E HN 0.539 nan 8.360 nan 0.000 0.458 92 G N -0.568 108.163 108.800 -0.115 0.000 2.492 92 G HA2 -0.168 3.792 3.960 0.000 0.000 0.214 92 G HA3 -0.168 3.792 3.960 0.000 0.000 0.214 92 G C 1.259 175.920 174.900 -0.398 0.000 1.147 92 G CA 0.040 45.102 45.100 -0.064 0.000 0.809 92 G HN 0.334 nan 8.290 nan 0.000 0.533 93 F N 0.925 120.360 119.950 -0.858 0.000 2.219 93 F HA 0.211 4.739 4.527 0.000 0.000 0.294 93 F C 2.394 177.815 175.800 -0.630 0.000 1.086 93 F CA 0.567 57.879 58.000 -1.147 0.000 1.330 93 F CB 0.107 38.194 39.000 -1.522 0.000 1.047 93 F HN -0.036 nan 8.300 nan 0.000 0.495 94 L N 0.648 121.611 121.223 -0.434 0.000 2.042 94 L HA -0.157 4.183 4.340 0.000 0.000 0.210 94 L C -0.700 175.973 176.870 -0.328 0.000 1.076 94 L CA 1.154 55.777 54.840 -0.363 0.000 0.749 94 L CB -2.191 39.749 42.059 -0.198 0.000 0.893 94 L HN 0.119 nan 8.230 nan 0.000 0.432 95 P HA -0.126 nan 4.420 nan 0.000 0.228 95 P C 1.392 178.572 177.300 -0.199 0.000 1.151 95 P CA 1.249 64.234 63.100 -0.191 0.000 0.770 95 P CB -0.189 31.430 31.700 -0.136 0.000 0.786 96 T N -4.317 110.059 114.554 -0.297 0.000 3.100 96 T HA 0.126 4.476 4.350 0.000 0.000 0.253 96 T C 0.546 175.143 174.700 -0.172 0.000 1.118 96 T CA 0.109 62.095 62.100 -0.190 0.000 1.058 96 T CB -0.587 68.181 68.868 -0.167 0.000 0.953 96 T HN -0.037 nan 8.240 nan 0.000 0.515 97 L N 2.242 123.277 121.223 -0.314 0.000 2.307 97 L HA 0.464 4.804 4.340 0.000 0.000 0.282 97 L C 1.429 178.175 176.870 -0.208 0.000 1.051 97 L CA -0.722 53.914 54.840 -0.341 0.000 0.804 97 L CB 1.673 43.478 42.059 -0.423 0.000 1.197 97 L HN 0.176 nan 8.230 nan 0.000 0.431 98 S N 1.033 116.624 115.700 -0.181 0.000 2.486 98 S HA 0.127 4.597 4.470 0.000 0.000 0.220 98 S C 0.481 174.993 174.600 -0.148 0.000 1.011 98 S CA -0.146 57.972 58.200 -0.137 0.000 0.921 98 S CB 0.195 63.327 63.200 -0.112 0.000 0.785 98 S HN 0.732 nan 8.310 nan 0.000 0.517 99 Q N 0.243 119.938 119.800 -0.175 0.000 2.359 99 Q HA 0.642 4.982 4.340 0.000 0.000 0.274 99 Q C -1.232 174.792 176.000 0.039 0.000 1.074 99 Q CA -0.675 55.051 55.803 -0.127 0.000 0.810 99 Q CB 2.638 31.128 28.738 -0.413 0.000 1.342 99 Q HN 0.364 nan 8.270 nan 0.000 0.427 100 R N 2.111 122.717 120.500 0.177 0.000 2.535 100 R HA 0.660 5.000 4.340 0.000 0.000 0.274 100 R C -2.277 174.139 176.300 0.194 0.000 1.090 100 R CA -0.488 55.721 56.100 0.181 0.000 0.930 100 R CB 1.383 31.710 30.300 0.045 0.000 1.223 100 R HN 0.730 nan 8.270 nan 0.000 0.441 101 L N 4.806 126.089 121.223 0.100 0.000 2.436 101 L HA 0.665 5.005 4.340 0.000 0.000 0.268 101 L C -1.702 175.164 176.870 -0.008 0.000 0.974 101 L CA -0.843 53.988 54.840 -0.015 0.000 0.826 101 L CB 2.295 44.197 42.059 -0.261 0.000 1.291 101 L HN 0.491 nan 8.230 nan 0.000 0.406 102 V N 5.944 125.876 119.914 0.030 0.000 2.540 102 V HA 0.583 4.703 4.120 0.000 0.000 0.302 102 V C -0.514 175.619 176.094 0.065 0.000 1.035 102 V CA -0.505 61.822 62.300 0.045 0.000 0.873 102 V CB 1.967 33.856 31.823 0.110 0.000 0.992 102 V HN 0.666 nan 8.190 nan 0.000 0.428 103 I N 2.860 123.484 120.570 0.090 0.000 2.656 103 I HA 0.569 4.739 4.170 0.000 0.000 0.292 103 I C -1.643 174.634 176.117 0.267 0.000 1.144 103 I CA -0.320 61.079 61.300 0.166 0.000 1.038 103 I CB 2.331 40.407 38.000 0.126 0.000 1.244 103 I HN 0.589 nan 8.210 nan 0.000 0.420 104 D N 7.254 127.801 120.400 0.245 0.000 2.350 104 D HA 0.562 5.202 4.640 0.000 0.000 0.245 104 D C -1.571 174.837 176.300 0.179 0.000 1.036 104 D CA 0.224 54.295 54.000 0.119 0.000 0.848 104 D CB 1.926 42.745 40.800 0.031 0.000 1.307 104 D HN 0.474 nan 8.370 nan 0.000 0.469 105 Y N -1.802 118.438 120.300 -0.101 0.000 2.624 105 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 105 Y C -1.047 174.703 175.900 -0.250 0.000 1.155 105 Y CA -1.529 56.482 58.100 -0.149 0.000 1.046 105 Y CB 0.591 39.018 38.460 -0.054 0.000 1.316 105 Y HN 0.116 nan 8.280 nan 0.000 0.457 106 F N 1.858 121.712 119.950 -0.161 0.000 2.450 106 F HA 0.331 4.858 4.527 0.000 0.000 0.339 106 F C 0.443 176.047 175.800 -0.326 0.000 1.146 106 F CA -0.379 57.386 58.000 -0.391 0.000 1.267 106 F CB 0.731 39.233 39.000 -0.829 0.000 1.178 106 F HN 0.364 nan 8.300 nan 0.000 0.585 107 L N 4.634 125.862 121.223 0.008 0.000 2.358 107 L HA 0.184 4.524 4.340 0.000 0.000 0.274 107 L C -0.589 176.325 176.870 0.072 0.000 1.136 107 L CA -0.458 54.420 54.840 0.064 0.000 0.970 107 L CB -0.741 41.354 42.059 0.061 0.000 1.314 107 L HN 0.523 nan 8.230 nan 0.000 0.427 108 Y N 0.000 120.406 120.300 0.176 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 108 Y CB 0.000 38.511 38.460 0.085 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758