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_K 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 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.105 62.100 0.009 0.000 1.349 3 T CB 0.000 68.873 68.868 0.008 0.000 0.612 4 R N 3.074 123.582 120.500 0.013 0.000 2.500 4 R HA 0.259 4.599 4.340 0.000 0.000 0.281 4 R C 0.111 176.421 176.300 0.017 0.000 0.953 4 R CA 0.877 56.987 56.100 0.016 0.000 1.108 4 R CB 0.230 30.542 30.300 0.020 0.000 0.901 4 R HN 0.443 nan 8.270 nan 0.000 0.410 5 T N 5.138 119.702 114.554 0.018 0.000 2.842 5 T HA 0.471 4.821 4.350 0.000 0.000 0.308 5 T C -2.033 172.683 174.700 0.028 0.000 1.041 5 T CA -1.790 60.322 62.100 0.021 0.000 0.964 5 T CB 0.787 69.665 68.868 0.017 0.000 0.972 5 T HN 0.403 nan 8.240 nan 0.000 0.460 6 P HA 0.380 nan 4.420 nan 0.000 0.272 6 P C -0.839 176.499 177.300 0.064 0.000 1.230 6 P CA -0.643 62.491 63.100 0.055 0.000 0.788 6 P CB 0.687 32.427 31.700 0.066 0.000 0.949 7 K N 1.734 122.184 120.400 0.083 0.000 2.262 7 K HA 0.315 4.635 4.320 0.000 0.000 0.282 7 K C -0.171 176.570 176.600 0.236 0.000 1.066 7 K CA -0.240 56.109 56.287 0.104 0.000 0.901 7 K CB -0.400 32.072 32.500 -0.046 0.000 1.089 7 K HN 0.378 nan 8.250 nan 0.000 0.476 8 L N 3.443 124.763 121.223 0.160 0.000 2.452 8 L HA 0.293 4.633 4.340 0.000 0.000 0.267 8 L C -0.224 176.702 176.870 0.094 0.000 1.188 8 L CA -0.805 54.102 54.840 0.111 0.000 0.821 8 L CB 0.955 43.036 42.059 0.036 0.000 1.102 8 L HN 0.287 nan 8.230 nan 0.000 0.470 9 V N 1.932 121.840 119.914 -0.010 0.000 2.448 9 V HA 0.321 4.441 4.120 0.000 0.000 0.295 9 V C -0.180 175.844 176.094 -0.117 0.000 1.025 9 V CA -0.732 61.460 62.300 -0.180 0.000 0.859 9 V CB 1.778 33.452 31.823 -0.248 0.000 0.988 9 V HN 0.573 nan 8.190 nan 0.000 0.431 10 K N 3.545 123.737 120.400 -0.346 0.000 2.185 10 K HA 0.390 4.710 4.320 0.000 0.000 0.269 10 K C -0.575 175.826 176.600 -0.331 0.000 0.987 10 K CA -0.328 55.710 56.287 -0.414 0.000 0.865 10 K CB 0.668 32.686 32.500 -0.803 0.000 1.090 10 K HN 0.776 nan 8.250 nan 0.000 0.450 11 H N 3.380 122.379 119.070 -0.119 0.000 2.638 11 H HA 0.360 4.916 4.556 -0.000 0.000 0.303 11 H C -1.082 174.288 175.328 0.069 0.000 1.034 11 H CA -0.377 55.676 56.048 0.007 0.000 1.225 11 H CB 0.842 30.686 29.762 0.137 0.000 1.394 11 H HN 0.581 nan 8.280 nan 0.000 0.477 12 T N 6.710 121.165 114.554 -0.165 0.000 2.770 12 T HA 0.246 4.596 4.350 0.000 0.000 0.283 12 T C -0.437 174.239 174.700 -0.039 0.000 0.988 12 T CA -0.621 61.475 62.100 -0.006 0.000 0.957 12 T CB 0.937 69.890 68.868 0.142 0.000 0.930 12 T HN 0.428 nan 8.240 nan 0.000 0.443 13 L N 5.434 126.747 121.223 0.150 0.000 2.333 13 L HA 0.654 4.994 4.340 0.000 0.000 0.280 13 L C -1.439 175.637 176.870 0.344 0.000 1.004 13 L CA -0.561 54.435 54.840 0.261 0.000 0.820 13 L CB 0.826 43.184 42.059 0.499 0.000 1.247 13 L HN 0.567 nan 8.230 nan 0.000 0.416 14 L N 4.734 126.060 121.223 0.172 0.000 2.322 14 L HA 0.743 5.083 4.340 0.000 0.000 0.281 14 L C 0.059 177.121 176.870 0.320 0.000 1.014 14 L CA -0.523 54.395 54.840 0.130 0.000 0.815 14 L CB 1.881 43.755 42.059 -0.309 0.000 1.247 14 L HN 0.776 nan 8.230 nan 0.000 0.421 15 T N 0.158 114.977 114.554 0.441 0.000 2.901 15 T HA 0.630 4.980 4.350 0.000 0.000 0.293 15 T C -0.717 174.087 174.700 0.173 0.000 1.084 15 T CA -0.950 61.316 62.100 0.275 0.000 1.008 15 T CB 2.700 71.554 68.868 -0.023 0.000 1.170 15 T HN 0.640 nan 8.240 nan 0.000 0.509 16 R N 0.985 121.424 120.500 -0.101 0.000 2.621 16 R HA 0.613 4.953 4.340 0.000 0.000 0.292 16 R C -1.524 174.578 176.300 -0.330 0.000 0.969 16 R CA -0.866 55.157 56.100 -0.129 0.000 0.887 16 R CB 1.228 31.436 30.300 -0.154 0.000 1.180 16 R HN 0.629 nan 8.270 nan 0.000 0.450 17 F N 2.671 122.660 119.950 0.065 0.000 2.385 17 F HA 0.359 4.886 4.527 -0.000 0.000 0.336 17 F C 0.783 176.573 175.800 -0.017 0.000 1.100 17 F CA -0.442 57.552 58.000 -0.010 0.000 1.116 17 F CB 1.153 40.161 39.000 0.012 0.000 1.166 17 F HN 0.254 nan 8.300 nan 0.000 0.511 18 K N 2.034 122.500 120.400 0.110 0.000 2.527 18 K HA -0.093 4.227 4.320 0.000 0.000 0.278 18 K C 0.414 177.066 176.600 0.086 0.000 0.981 18 K CA 0.086 56.408 56.287 0.059 0.000 1.009 18 K CB 0.373 32.885 32.500 0.021 0.000 0.895 18 K HN 0.581 nan 8.250 nan 0.000 0.493 19 D N 2.273 122.706 120.400 0.055 0.000 2.221 19 D HA -0.189 4.451 4.640 0.000 0.000 0.204 19 D C 1.615 177.943 176.300 0.047 0.000 0.982 19 D CA 1.282 55.315 54.000 0.054 0.000 0.857 19 D CB 0.181 41.001 40.800 0.034 0.000 0.934 19 D HN 0.638 nan 8.370 nan 0.000 0.475 20 E N 0.471 120.694 120.200 0.037 0.000 2.481 20 E HA -0.096 4.254 4.350 0.000 0.000 0.195 20 E C 0.515 177.134 176.600 0.031 0.000 1.047 20 E CA 0.089 56.506 56.400 0.028 0.000 0.867 20 E CB 0.134 29.845 29.700 0.018 0.000 0.858 20 E HN 0.158 nan 8.360 nan 0.000 0.513 21 I N 4.018 124.614 120.570 0.043 0.000 2.471 21 I HA 0.024 4.194 4.170 0.000 0.000 0.286 21 I C 0.977 177.100 176.117 0.010 0.000 1.079 21 I CA -0.049 61.270 61.300 0.033 0.000 1.398 21 I CB 0.515 38.547 38.000 0.054 0.000 1.403 21 I HN -0.014 nan 8.210 nan 0.000 0.530 22 T N 3.444 117.999 114.554 0.002 0.000 2.868 22 T HA 0.202 4.552 4.350 0.000 0.000 0.292 22 T C 1.340 176.022 174.700 -0.031 0.000 1.028 22 T CA -0.561 61.536 62.100 -0.004 0.000 1.059 22 T CB 1.386 70.255 68.868 0.002 0.000 0.991 22 T HN 0.715 nan 8.240 nan 0.000 0.531 23 R N 0.945 121.438 120.500 -0.012 0.000 2.103 23 R HA -0.190 4.150 4.340 0.000 0.000 0.242 23 R C 2.083 178.369 176.300 -0.022 0.000 1.142 23 R CA 2.129 58.222 56.100 -0.012 0.000 0.960 23 R CB -0.362 29.951 30.300 0.023 0.000 0.858 23 R HN 0.883 nan 8.270 nan 0.000 0.439 24 E N 0.190 120.382 120.200 -0.014 0.000 2.051 24 E HA -0.232 4.118 4.350 0.000 0.000 0.192 24 E C 2.233 178.810 176.600 -0.038 0.000 0.991 24 E CA 1.537 57.926 56.400 -0.019 0.000 0.799 24 E CB -0.048 29.643 29.700 -0.015 0.000 0.748 24 E HN 0.553 nan 8.360 nan 0.000 0.449 25 Q N 0.304 120.085 119.800 -0.031 0.000 2.061 25 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 25 Q C 2.319 178.331 176.000 0.020 0.000 0.984 25 Q CA 1.272 57.069 55.803 -0.010 0.000 0.846 25 Q CB -0.157 28.615 28.738 0.056 0.000 0.902 25 Q HN 0.325 nan 8.270 nan 0.000 0.421 26 I N 0.981 121.501 120.570 -0.084 0.000 2.179 26 I HA -0.285 3.885 4.170 0.000 0.000 0.242 26 I C 1.680 177.748 176.117 -0.081 0.000 1.088 26 I CA 1.112 62.276 61.300 -0.227 0.000 1.357 26 I CB -0.288 37.375 38.000 -0.562 0.000 1.051 26 I HN 0.147 nan 8.210 nan 0.000 0.409 27 D N 0.821 121.185 120.400 -0.060 0.000 2.123 27 D HA -0.174 4.466 4.640 0.000 0.000 0.196 27 D C 1.925 178.211 176.300 -0.023 0.000 0.992 27 D CA 1.177 55.163 54.000 -0.022 0.000 0.833 27 D CB -0.505 40.302 40.800 0.012 0.000 0.954 27 D HN 0.282 nan 8.370 nan 0.000 0.455 28 N N -0.104 118.563 118.700 -0.055 0.000 2.084 28 N HA -0.143 4.597 4.740 0.000 0.000 0.190 28 N C 1.920 177.362 175.510 -0.114 0.000 1.030 28 N CA 0.724 53.706 53.050 -0.113 0.000 0.849 28 N CB -0.628 37.735 38.487 -0.207 0.000 1.012 28 N HN 0.385 nan 8.380 nan 0.000 0.423 29 Y N 1.194 121.519 120.300 0.042 0.000 2.224 29 Y HA -0.043 4.507 4.550 -0.000 0.000 0.289 29 Y C 2.297 178.233 175.900 0.060 0.000 1.146 29 Y CA 0.646 58.822 58.100 0.126 0.000 1.182 29 Y CB -0.152 38.477 38.460 0.281 0.000 0.983 29 Y HN 0.025 nan 8.280 nan 0.000 0.524 30 I N -0.106 120.534 120.570 0.117 0.000 2.315 30 I HA -0.309 3.861 4.170 0.000 0.000 0.248 30 I C 1.712 177.804 176.117 -0.042 0.000 1.117 30 I CA 0.918 62.198 61.300 -0.034 0.000 1.404 30 I CB -0.382 37.441 38.000 -0.294 0.000 1.071 30 I HN 0.303 nan 8.210 nan 0.000 0.419 31 N N 1.000 119.690 118.700 -0.017 0.000 2.120 31 N HA -0.177 4.563 4.740 0.000 0.000 0.188 31 N C 1.412 176.885 175.510 -0.062 0.000 1.024 31 N CA 1.378 54.419 53.050 -0.016 0.000 0.852 31 N CB -0.441 38.041 38.487 -0.008 0.000 1.003 31 N HN 0.318 nan 8.380 nan 0.000 0.424 32 D N -0.191 120.184 120.400 -0.042 0.000 2.144 32 D HA -0.140 4.500 4.640 0.000 0.000 0.199 32 D C 1.768 177.863 176.300 -0.342 0.000 0.984 32 D CA 0.640 54.600 54.000 -0.065 0.000 0.834 32 D CB -0.389 40.506 40.800 0.159 0.000 0.955 32 D HN 0.428 nan 8.370 nan 0.000 0.465 33 Y N 1.183 121.066 120.300 -0.695 0.000 2.163 33 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 33 Y C 2.391 177.669 175.900 -1.037 0.000 1.136 33 Y CA 1.222 58.582 58.100 -1.234 0.000 1.147 33 Y CB 0.111 37.962 38.460 -1.016 0.000 0.987 33 Y HN -0.061 nan 8.280 nan 0.000 0.509 34 T N 0.296 114.514 114.554 -0.560 0.000 2.759 34 T HA -0.261 4.089 4.350 0.000 0.000 0.269 34 T C 1.414 175.929 174.700 -0.307 0.000 1.042 34 T CA 1.671 63.499 62.100 -0.454 0.000 1.140 34 T CB -0.570 68.295 68.868 -0.005 0.000 0.864 34 T HN 0.354 nan 8.240 nan 0.000 0.455 35 N N 0.843 119.403 118.700 -0.233 0.000 2.348 35 N HA -0.018 4.722 4.740 0.000 0.000 0.185 35 N C 1.576 176.983 175.510 -0.172 0.000 1.019 35 N CA 0.653 53.608 53.050 -0.158 0.000 0.880 35 N CB -0.503 37.912 38.487 -0.120 0.000 0.965 35 N HN 0.388 nan 8.380 nan 0.000 0.437 36 L N -0.163 120.906 121.223 -0.258 0.000 2.191 36 L HA -0.156 4.184 4.340 0.000 0.000 0.212 36 L C 2.076 178.885 176.870 -0.102 0.000 1.103 36 L CA 0.554 55.288 54.840 -0.175 0.000 0.769 36 L CB -0.438 41.516 42.059 -0.175 0.000 0.908 36 L HN 0.294 nan 8.230 nan 0.000 0.438 37 L N -0.080 121.054 121.223 -0.148 0.000 2.043 37 L HA -0.296 4.044 4.340 0.000 0.000 0.212 37 L C 2.215 179.057 176.870 -0.047 0.000 1.075 37 L CA 1.647 56.436 54.840 -0.085 0.000 0.752 37 L CB -0.435 41.579 42.059 -0.075 0.000 0.891 37 L HN 0.301 nan 8.230 nan 0.000 0.432 38 D N -0.462 119.908 120.400 -0.050 0.000 2.224 38 D HA -0.122 4.518 4.640 0.000 0.000 0.205 38 D C 2.135 178.422 176.300 -0.022 0.000 0.965 38 D CA 0.919 54.901 54.000 -0.031 0.000 0.852 38 D CB 0.157 40.938 40.800 -0.032 0.000 0.947 38 D HN 0.232 nan 8.370 nan 0.000 0.494 39 L N -0.448 120.759 121.223 -0.027 0.000 2.416 39 L HA 0.224 4.564 4.340 0.000 0.000 0.216 39 L C 0.423 177.297 176.870 0.006 0.000 1.098 39 L CA 0.261 55.090 54.840 -0.017 0.000 0.840 39 L CB 0.421 42.460 42.059 -0.033 0.000 0.981 39 L HN -0.037 nan 8.230 nan 0.000 0.462 40 I N 0.781 121.369 120.570 0.030 0.000 2.464 40 I HA 0.186 4.356 4.170 0.000 0.000 0.277 40 I C -1.667 174.500 176.117 0.083 0.000 1.040 40 I CA -1.555 59.795 61.300 0.084 0.000 1.153 40 I CB 1.698 39.811 38.000 0.190 0.000 1.274 40 I HN -0.198 nan 8.210 nan 0.000 0.469 41 P HA -0.157 nan 4.420 nan 0.000 0.219 41 P C 1.481 178.819 177.300 0.063 0.000 1.146 41 P CA 1.126 64.254 63.100 0.046 0.000 0.808 41 P CB 0.139 31.861 31.700 0.037 0.000 0.779 42 S N -2.185 113.588 115.700 0.121 0.000 2.489 42 S HA 0.009 4.479 4.470 0.000 0.000 0.228 42 S C 1.001 175.696 174.600 0.158 0.000 0.995 42 S CA 0.010 58.313 58.200 0.172 0.000 0.934 42 S CB -0.952 62.387 63.200 0.232 0.000 0.771 42 S HN 0.077 nan 8.310 nan 0.000 0.522 43 M N 2.030 121.663 119.600 0.054 0.000 2.217 43 M HA 0.180 4.660 4.480 0.000 0.000 0.352 43 M C 0.446 176.597 176.300 -0.248 0.000 1.376 43 M CA -0.169 54.949 55.300 -0.305 0.000 1.107 43 M CB 0.640 33.104 32.600 -0.227 0.000 1.723 43 M HN -0.026 nan 8.290 nan 0.000 0.461 44 K N 1.859 122.051 120.400 -0.346 0.000 2.276 44 K HA 0.186 4.506 4.320 0.000 0.000 0.198 44 K C 0.309 176.815 176.600 -0.157 0.000 1.052 44 K CA 0.545 56.718 56.287 -0.190 0.000 0.984 44 K CB 0.269 32.678 32.500 -0.151 0.000 0.836 44 K HN 0.789 nan 8.250 nan 0.000 0.490 45 S N -0.930 114.648 115.700 -0.203 0.000 2.588 45 S HA 0.651 5.121 4.470 0.000 0.000 0.269 45 S C -1.447 173.133 174.600 -0.034 0.000 1.157 45 S CA -1.006 57.135 58.200 -0.097 0.000 0.824 45 S CB 1.489 64.636 63.200 -0.088 0.000 1.126 45 S HN 0.078 nan 8.310 nan 0.000 0.464 46 F N 1.523 121.391 119.950 -0.137 0.000 2.588 46 F HA 0.659 5.186 4.527 -0.000 0.000 0.318 46 F C -1.518 174.270 175.800 -0.021 0.000 1.155 46 F CA -0.318 57.617 58.000 -0.109 0.000 0.967 46 F CB 1.486 40.412 39.000 -0.124 0.000 1.236 46 F HN 0.785 nan 8.300 nan 0.000 0.455 47 N N 5.747 124.094 118.700 -0.587 0.000 2.357 47 N HA 0.459 5.199 4.740 0.000 0.000 0.284 47 N C -1.932 173.258 175.510 -0.533 0.000 1.236 47 N CA -0.387 52.381 53.050 -0.470 0.000 0.774 47 N CB 2.839 41.164 38.487 -0.270 0.000 1.534 47 N HN 0.777 nan 8.380 nan 0.000 0.478 48 W N -0.206 120.815 121.300 -0.466 0.000 3.137 48 W HA 0.726 5.386 4.660 -0.000 0.000 0.324 48 W C -1.245 175.128 176.519 -0.243 0.000 1.253 48 W CA -0.875 56.230 57.345 -0.400 0.000 1.183 48 W CB 0.779 30.061 29.460 -0.297 0.000 1.424 48 W HN 0.618 nan 8.180 nan 0.000 0.566 49 G N 0.753 109.417 108.800 -0.226 0.000 2.634 49 G HA2 0.654 4.614 3.960 0.000 0.000 0.309 49 G HA3 0.654 4.614 3.960 0.000 0.000 0.309 49 G C -1.382 173.483 174.900 -0.058 0.000 1.299 49 G CA -0.265 44.630 45.100 -0.341 0.000 0.798 49 G HN 0.844 nan 8.290 nan 0.000 0.490 50 T N -1.886 112.594 114.554 -0.123 0.000 2.907 50 T HA 0.533 4.883 4.350 0.000 0.000 0.292 50 T C -0.740 173.891 174.700 -0.115 0.000 1.043 50 T CA -0.474 61.532 62.100 -0.155 0.000 1.003 50 T CB 2.014 70.777 68.868 -0.175 0.000 1.084 50 T HN 0.603 nan 8.240 nan 0.000 0.483 51 D N 1.147 121.489 120.400 -0.096 0.000 2.662 51 D HA -0.067 4.573 4.640 0.000 0.000 0.233 51 D C 0.864 177.137 176.300 -0.046 0.000 1.129 51 D CA 0.105 54.075 54.000 -0.050 0.000 0.851 51 D CB 0.175 40.962 40.800 -0.021 0.000 1.152 51 D HN 0.581 nan 8.370 nan 0.000 0.507 52 L N 3.447 124.644 121.223 -0.043 0.000 2.478 52 L HA 0.118 4.458 4.340 0.000 0.000 0.223 52 L C 1.954 178.809 176.870 -0.025 0.000 1.140 52 L CA 0.522 55.339 54.840 -0.040 0.000 0.842 52 L CB -0.423 41.609 42.059 -0.045 0.000 0.953 52 L HN 0.831 nan 8.230 nan 0.000 0.452 53 G N -0.134 108.656 108.800 -0.017 0.000 2.176 53 G HA2 -0.328 3.632 3.960 0.000 0.000 0.252 53 G HA3 -0.328 3.632 3.960 0.000 0.000 0.252 53 G C 0.640 175.535 174.900 -0.008 0.000 1.024 53 G CA 0.550 45.645 45.100 -0.009 0.000 0.755 53 G HN 0.356 nan 8.290 nan 0.000 0.507 54 M N -0.426 119.168 119.600 -0.011 0.000 2.382 54 M HA 0.233 4.713 4.480 0.000 0.000 0.247 54 M C 0.833 177.129 176.300 -0.007 0.000 1.104 54 M CA 0.406 55.700 55.300 -0.010 0.000 1.030 54 M CB 0.286 32.877 32.600 -0.015 0.000 1.424 54 M HN 0.171 nan 8.290 nan 0.000 0.486 55 E N 0.610 120.808 120.200 -0.005 0.000 2.250 55 E HA 0.232 4.582 4.350 0.000 0.000 0.265 55 E C -0.379 176.222 176.600 0.001 0.000 1.033 55 E CA -0.302 56.097 56.400 -0.002 0.000 0.888 55 E CB 1.262 30.962 29.700 -0.000 0.000 1.151 55 E HN -0.083 nan 8.360 nan 0.000 0.412 56 S N 0.304 116.005 115.700 0.002 0.000 2.642 56 S HA -0.044 4.426 4.470 0.000 0.000 0.308 56 S C 1.252 175.857 174.600 0.008 0.000 1.255 56 S CA 0.390 58.593 58.200 0.004 0.000 1.057 56 S CB 0.340 63.542 63.200 0.004 0.000 0.785 56 S HN 0.570 nan 8.310 nan 0.000 0.500 57 A N 4.473 127.297 122.820 0.008 0.000 1.978 57 A HA -0.143 4.177 4.320 0.000 0.000 0.220 57 A C 2.113 179.705 177.584 0.014 0.000 1.170 57 A CA 1.724 53.767 52.037 0.010 0.000 0.636 57 A CB -0.505 18.500 19.000 0.008 0.000 0.810 57 A HN 0.975 nan 8.150 nan 0.000 0.448 58 E N 0.514 120.723 120.200 0.014 0.000 2.299 58 E HA -0.064 4.286 4.350 0.000 0.000 0.193 58 E C 1.777 178.394 176.600 0.028 0.000 0.998 58 E CA 0.696 57.107 56.400 0.018 0.000 0.851 58 E CB -0.593 29.115 29.700 0.014 0.000 0.795 58 E HN 0.621 nan 8.360 nan 0.000 0.492 59 L N 2.235 123.474 121.223 0.026 0.000 2.191 59 L HA -0.147 4.193 4.340 0.000 0.000 0.212 59 L C 2.320 179.221 176.870 0.051 0.000 1.103 59 L CA 1.490 56.348 54.840 0.031 0.000 0.769 59 L CB -0.755 41.315 42.059 0.018 0.000 0.908 59 L HN 0.255 nan 8.230 nan 0.000 0.438 60 N N 0.244 118.981 118.700 0.062 0.000 2.515 60 N HA -0.181 4.559 4.740 0.000 0.000 0.185 60 N C 0.215 175.844 175.510 0.198 0.000 1.109 60 N CA 0.213 53.329 53.050 0.110 0.000 0.903 60 N CB -0.059 38.483 38.487 0.091 0.000 0.969 60 N HN 0.149 nan 8.380 nan 0.000 0.450 61 R N -0.341 120.236 120.500 0.129 0.000 3.627 61 R HA -0.173 4.167 4.340 0.000 0.000 0.281 61 R C 1.140 177.439 176.300 -0.002 0.000 1.140 61 R CA 0.917 57.087 56.100 0.116 0.000 0.761 61 R CB -2.662 27.771 30.300 0.222 0.000 1.181 61 R HN 0.648 nan 8.270 nan 0.000 0.472 62 G N -1.712 107.074 108.800 -0.023 0.000 2.234 62 G HA2 -0.402 3.558 3.960 0.000 0.000 0.260 62 G HA3 -0.402 3.558 3.960 0.000 0.000 0.260 62 G C 0.104 174.907 174.900 -0.162 0.000 0.987 62 G CA 0.487 45.513 45.100 -0.123 0.000 0.625 62 G HN 0.414 nan 8.290 nan 0.000 0.532 63 Y N 1.537 121.851 120.300 0.024 0.000 2.442 63 Y HA 0.371 4.921 4.550 0.000 0.000 0.330 63 Y C 2.074 177.997 175.900 0.039 0.000 1.129 63 Y CA 0.873 58.995 58.100 0.038 0.000 1.365 63 Y CB 1.112 39.595 38.460 0.039 0.000 1.233 63 Y HN 0.219 nan 8.280 nan 0.000 0.529 64 T N -1.970 112.708 114.554 0.207 0.000 3.000 64 T HA 0.154 4.504 4.350 0.000 0.000 0.248 64 T C 0.183 174.840 174.700 -0.072 0.000 1.034 64 T CA 0.206 62.358 62.100 0.087 0.000 1.060 64 T CB 0.090 69.042 68.868 0.140 0.000 0.983 64 T HN 0.537 nan 8.240 nan 0.000 0.482 65 H N 0.712 119.893 119.070 0.184 0.000 2.637 65 H HA 0.743 5.299 4.556 -0.000 0.000 0.363 65 H C -1.087 174.198 175.328 -0.072 0.000 1.131 65 H CA -0.767 55.324 56.048 0.070 0.000 1.183 65 H CB 2.130 32.024 29.762 0.219 0.000 1.637 65 H HN 0.401 nan 8.280 nan 0.000 0.531 66 A N 3.411 126.127 122.820 -0.174 0.000 2.343 66 A HA 0.639 4.959 4.320 0.000 0.000 0.316 66 A C -1.439 175.918 177.584 -0.377 0.000 1.104 66 A CA -0.599 51.347 52.037 -0.153 0.000 0.768 66 A CB 0.536 19.492 19.000 -0.074 0.000 1.213 66 A HN 0.479 nan 8.150 nan 0.000 0.456 67 F N 1.066 121.141 119.950 0.209 0.000 2.477 67 F HA 0.428 4.955 4.527 -0.000 0.000 0.335 67 F C 0.336 176.143 175.800 0.012 0.000 1.130 67 F CA -0.194 57.857 58.000 0.085 0.000 0.948 67 F CB 2.180 41.337 39.000 0.262 0.000 1.154 67 F HN 0.559 nan 8.300 nan 0.000 0.439 68 E N 2.149 122.326 120.200 -0.038 0.000 2.145 68 E HA 0.490 4.840 4.350 0.000 0.000 0.270 68 E C -1.027 175.556 176.600 -0.028 0.000 0.906 68 E CA -0.681 55.704 56.400 -0.025 0.000 0.761 68 E CB 1.944 31.590 29.700 -0.091 0.000 1.116 68 E HN 0.414 nan 8.360 nan 0.000 0.408 69 S N 1.849 117.606 115.700 0.096 0.000 2.478 69 S HA 0.417 4.887 4.470 0.000 0.000 0.312 69 S C -0.366 174.102 174.600 -0.220 0.000 1.094 69 S CA -0.677 57.512 58.200 -0.018 0.000 1.081 69 S CB 1.716 64.927 63.200 0.018 0.000 1.007 69 S HN 0.334 nan 8.310 nan 0.000 0.475 70 T N 3.568 117.842 114.554 -0.467 0.000 2.855 70 T HA 0.707 5.057 4.350 0.000 0.000 0.281 70 T C -0.894 173.321 174.700 -0.809 0.000 1.007 70 T CA -0.256 61.598 62.100 -0.410 0.000 1.009 70 T CB 0.349 69.078 68.868 -0.231 0.000 0.983 70 T HN 0.380 nan 8.240 nan 0.000 0.455 71 F N 0.166 120.043 119.950 -0.122 0.000 2.620 71 F HA 0.425 4.952 4.527 -0.000 0.000 0.320 71 F C 1.381 177.146 175.800 -0.059 0.000 1.069 71 F CA -1.032 56.908 58.000 -0.100 0.000 0.953 71 F CB 1.628 40.549 39.000 -0.132 0.000 1.322 71 F HN 0.547 nan 8.300 nan 0.000 0.479 72 E N 0.127 120.417 120.200 0.150 0.000 2.474 72 E HA 0.129 4.479 4.350 0.000 0.000 0.194 72 E C -0.325 176.356 176.600 0.135 0.000 1.041 72 E CA 0.325 56.791 56.400 0.109 0.000 0.874 72 E CB 0.444 30.192 29.700 0.079 0.000 0.914 72 E HN 0.534 nan 8.360 nan 0.000 0.498 73 S N -1.379 114.397 115.700 0.128 0.000 2.595 73 S HA 0.250 4.720 4.470 0.000 0.000 0.270 73 S C 0.144 174.740 174.600 -0.006 0.000 1.145 73 S CA -0.951 57.315 58.200 0.109 0.000 0.825 73 S CB 1.525 64.786 63.200 0.102 0.000 1.107 73 S HN -0.116 nan 8.310 nan 0.000 0.461 74 K N 1.146 121.527 120.400 -0.031 0.000 2.063 74 K HA -0.120 4.200 4.320 0.000 0.000 0.208 74 K C 2.420 178.971 176.600 -0.082 0.000 1.048 74 K CA 1.969 58.192 56.287 -0.106 0.000 0.928 74 K CB -0.475 31.997 32.500 -0.047 0.000 0.713 74 K HN 0.762 nan 8.250 nan 0.000 0.442 75 S N 0.469 116.157 115.700 -0.020 0.000 2.382 75 S HA -0.118 4.352 4.470 0.000 0.000 0.228 75 S C 2.280 176.860 174.600 -0.033 0.000 1.027 75 S CA 1.170 59.359 58.200 -0.017 0.000 0.991 75 S CB -0.948 62.260 63.200 0.014 0.000 0.823 75 S HN 0.392 nan 8.310 nan 0.000 0.469 76 G N 2.162 110.955 108.800 -0.011 0.000 2.446 76 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 76 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 76 G C 1.390 176.174 174.900 -0.193 0.000 1.168 76 G CA 1.099 46.214 45.100 0.025 0.000 0.771 76 G HN 0.494 nan 8.290 nan 0.000 0.551 77 L N 0.357 121.266 121.223 -0.523 0.000 2.046 77 L HA -0.051 4.289 4.340 0.000 0.000 0.208 77 L C 2.726 179.355 176.870 -0.402 0.000 1.077 77 L CA 2.502 56.756 54.840 -0.977 0.000 0.747 77 L CB -0.776 40.796 42.059 -0.811 0.000 0.896 77 L HN 0.282 nan 8.230 nan 0.000 0.432 78 Q N 0.114 119.785 119.800 -0.216 0.000 2.124 78 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 78 Q C 2.111 178.069 176.000 -0.069 0.000 0.977 78 Q CA 2.092 57.830 55.803 -0.110 0.000 0.850 78 Q CB -0.180 28.517 28.738 -0.069 0.000 0.901 78 Q HN 0.675 nan 8.270 nan 0.000 0.429 79 E N -1.378 118.793 120.200 -0.048 0.000 2.110 79 E HA -0.220 4.130 4.350 0.000 0.000 0.193 79 E C 1.668 178.280 176.600 0.019 0.000 0.988 79 E CA 1.235 57.633 56.400 -0.002 0.000 0.804 79 E CB -0.305 29.415 29.700 0.032 0.000 0.745 79 E HN 0.499 nan 8.360 nan 0.000 0.458 80 Y N 1.124 121.350 120.300 -0.123 0.000 2.181 80 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 80 Y C 1.845 177.674 175.900 -0.119 0.000 1.146 80 Y CA 1.359 59.401 58.100 -0.097 0.000 1.164 80 Y CB -0.077 38.295 38.460 -0.147 0.000 0.982 80 Y HN -0.051 nan 8.280 nan 0.000 0.515 81 L N -0.103 121.061 121.223 -0.099 0.000 2.201 81 L HA -0.167 4.173 4.340 0.000 0.000 0.212 81 L C 1.175 177.962 176.870 -0.138 0.000 1.105 81 L CA 1.262 56.014 54.840 -0.146 0.000 0.775 81 L CB -0.376 41.651 42.059 -0.055 0.000 0.913 81 L HN 0.198 nan 8.230 nan 0.000 0.440 82 D N -0.704 119.635 120.400 -0.102 0.000 2.339 82 D HA 0.013 4.653 4.640 0.000 0.000 0.217 82 D C 0.986 177.237 176.300 -0.081 0.000 1.050 82 D CA 0.192 54.147 54.000 -0.075 0.000 0.856 82 D CB 0.203 40.974 40.800 -0.047 0.000 0.922 82 D HN 0.206 nan 8.370 nan 0.000 0.518 83 S N -0.301 115.328 115.700 -0.118 0.000 2.565 83 S HA 0.467 4.937 4.470 0.000 0.000 0.274 83 S C 1.464 176.006 174.600 -0.096 0.000 1.309 83 S CA -0.289 57.851 58.200 -0.099 0.000 1.043 83 S CB 2.158 65.292 63.200 -0.109 0.000 0.939 83 S HN 0.053 nan 8.310 nan 0.000 0.504 84 A N 3.322 126.105 122.820 -0.062 0.000 1.940 84 A HA 0.108 4.428 4.320 0.000 0.000 0.219 84 A C 2.372 179.924 177.584 -0.053 0.000 1.176 84 A CA 1.770 53.778 52.037 -0.049 0.000 0.631 84 A CB -1.562 17.419 19.000 -0.033 0.000 0.814 84 A HN 1.375 nan 8.150 nan 0.000 0.446 85 A N -0.445 122.338 122.820 -0.061 0.000 1.877 85 A HA -0.046 4.274 4.320 0.000 0.000 0.216 85 A C 2.140 179.683 177.584 -0.069 0.000 1.186 85 A CA 1.753 53.756 52.037 -0.056 0.000 0.620 85 A CB -0.645 18.320 19.000 -0.058 0.000 0.822 85 A HN 0.734 nan 8.150 nan 0.000 0.443 86 L N -0.199 120.932 121.223 -0.154 0.000 2.046 86 L HA -0.047 4.293 4.340 0.000 0.000 0.208 86 L C 2.646 179.472 176.870 -0.073 0.000 1.077 86 L CA 2.196 56.922 54.840 -0.188 0.000 0.747 86 L CB -0.781 40.999 42.059 -0.465 0.000 0.896 86 L HN 0.341 nan 8.230 nan 0.000 0.432 87 A N -0.472 122.298 122.820 -0.084 0.000 1.940 87 A HA -0.135 4.185 4.320 0.000 0.000 0.219 87 A C 2.443 180.010 177.584 -0.030 0.000 1.176 87 A CA 1.850 53.853 52.037 -0.057 0.000 0.631 87 A CB -1.119 17.848 19.000 -0.055 0.000 0.814 87 A HN 0.594 nan 8.150 nan 0.000 0.446 88 A N -1.278 121.540 122.820 -0.004 0.000 1.898 88 A HA 0.003 4.323 4.320 0.000 0.000 0.216 88 A C 2.071 179.692 177.584 0.061 0.000 1.181 88 A CA 1.430 53.479 52.037 0.020 0.000 0.620 88 A CB -0.671 18.343 19.000 0.024 0.000 0.819 88 A HN 0.710 nan 8.150 nan 0.000 0.442 89 F N 0.900 120.804 119.950 -0.076 0.000 2.113 89 F HA -0.037 4.490 4.527 0.000 0.000 0.297 89 F C 2.463 178.224 175.800 -0.065 0.000 1.103 89 F CA 1.468 59.420 58.000 -0.080 0.000 1.248 89 F CB -0.190 38.694 39.000 -0.194 0.000 0.999 89 F HN 0.240 nan 8.300 nan 0.000 0.475 90 A N -0.052 122.627 122.820 -0.235 0.000 1.969 90 A HA -0.219 4.101 4.320 0.000 0.000 0.218 90 A C 2.094 179.536 177.584 -0.236 0.000 1.169 90 A CA 1.625 53.486 52.037 -0.294 0.000 0.635 90 A CB -1.002 17.925 19.000 -0.121 0.000 0.810 90 A HN 0.624 nan 8.150 nan 0.000 0.445 91 E N -0.412 119.700 120.200 -0.147 0.000 2.097 91 E HA -0.150 4.200 4.350 0.000 0.000 0.196 91 E C 1.886 178.415 176.600 -0.118 0.000 1.000 91 E CA 1.475 57.813 56.400 -0.104 0.000 0.804 91 E CB -0.396 29.273 29.700 -0.052 0.000 0.740 91 E HN 0.491 nan 8.360 nan 0.000 0.454 92 G N -0.623 108.104 108.800 -0.121 0.000 2.459 92 G HA2 -0.157 3.803 3.960 0.000 0.000 0.213 92 G HA3 -0.157 3.803 3.960 0.000 0.000 0.213 92 G C 1.305 175.933 174.900 -0.453 0.000 1.155 92 G CA 0.151 45.202 45.100 -0.082 0.000 0.811 92 G HN 0.357 nan 8.290 nan 0.000 0.534 93 F N 1.027 120.414 119.950 -0.938 0.000 2.128 93 F HA 0.148 4.675 4.527 0.000 0.000 0.295 93 F C 2.439 177.833 175.800 -0.676 0.000 1.100 93 F CA 0.739 57.999 58.000 -1.232 0.000 1.260 93 F CB 0.063 38.107 39.000 -1.594 0.000 1.009 93 F HN -0.028 nan 8.300 nan 0.000 0.476 94 L N 0.526 121.456 121.223 -0.488 0.000 2.042 94 L HA -0.175 4.165 4.340 0.000 0.000 0.210 94 L C -0.673 175.988 176.870 -0.348 0.000 1.076 94 L CA 1.300 55.902 54.840 -0.396 0.000 0.749 94 L CB -2.143 39.784 42.059 -0.220 0.000 0.893 94 L HN 0.127 nan 8.230 nan 0.000 0.432 95 P HA -0.138 nan 4.420 nan 0.000 0.228 95 P C 1.441 178.620 177.300 -0.202 0.000 1.151 95 P CA 1.322 64.304 63.100 -0.198 0.000 0.770 95 P CB -0.174 31.440 31.700 -0.142 0.000 0.786 96 T N -4.055 110.320 114.554 -0.299 0.000 3.113 96 T HA 0.089 4.439 4.350 0.000 0.000 0.256 96 T C 0.557 175.158 174.700 -0.164 0.000 1.131 96 T CA 0.156 62.145 62.100 -0.186 0.000 1.074 96 T CB -0.683 68.091 68.868 -0.156 0.000 0.944 96 T HN -0.043 nan 8.240 nan 0.000 0.516 97 L N 2.285 123.319 121.223 -0.315 0.000 2.307 97 L HA 0.439 4.779 4.340 0.000 0.000 0.282 97 L C 1.466 178.216 176.870 -0.200 0.000 1.051 97 L CA -0.653 53.979 54.840 -0.346 0.000 0.804 97 L CB 1.638 43.436 42.059 -0.435 0.000 1.197 97 L HN 0.213 nan 8.230 nan 0.000 0.431 98 S N 1.014 116.613 115.700 -0.168 0.000 2.492 98 S HA 0.141 4.611 4.470 0.000 0.000 0.218 98 S C 0.467 174.985 174.600 -0.137 0.000 1.016 98 S CA -0.208 57.919 58.200 -0.121 0.000 0.916 98 S CB 0.260 63.408 63.200 -0.086 0.000 0.791 98 S HN 0.728 nan 8.310 nan 0.000 0.513 99 Q N 0.292 119.993 119.800 -0.165 0.000 2.345 99 Q HA 0.610 4.950 4.340 0.000 0.000 0.275 99 Q C -1.287 174.732 176.000 0.031 0.000 1.063 99 Q CA -0.625 55.100 55.803 -0.130 0.000 0.819 99 Q CB 2.672 31.159 28.738 -0.419 0.000 1.356 99 Q HN 0.357 nan 8.270 nan 0.000 0.418 100 R N 2.278 122.876 120.500 0.164 0.000 2.522 100 R HA 0.639 4.979 4.340 0.000 0.000 0.283 100 R C -2.227 174.201 176.300 0.213 0.000 1.074 100 R CA -0.483 55.727 56.100 0.184 0.000 0.925 100 R CB 1.312 31.640 30.300 0.047 0.000 1.205 100 R HN 0.723 nan 8.270 nan 0.000 0.436 101 L N 5.039 126.345 121.223 0.137 0.000 2.409 101 L HA 0.650 4.990 4.340 0.000 0.000 0.272 101 L C -1.656 175.210 176.870 -0.006 0.000 0.980 101 L CA -0.828 54.009 54.840 -0.004 0.000 0.826 101 L CB 2.193 44.089 42.059 -0.272 0.000 1.268 101 L HN 0.476 nan 8.230 nan 0.000 0.407 102 V N 6.069 125.989 119.914 0.010 0.000 2.540 102 V HA 0.575 4.695 4.120 0.000 0.000 0.302 102 V C -0.508 175.583 176.094 -0.005 0.000 1.035 102 V CA -0.516 61.778 62.300 -0.010 0.000 0.873 102 V CB 1.943 33.785 31.823 0.032 0.000 0.992 102 V HN 0.673 nan 8.190 nan 0.000 0.428 103 I N 2.942 123.510 120.570 -0.003 0.000 2.607 103 I HA 0.564 4.734 4.170 0.000 0.000 0.290 103 I C -1.621 174.596 176.117 0.166 0.000 1.129 103 I CA -0.264 61.086 61.300 0.083 0.000 1.042 103 I CB 2.207 40.250 38.000 0.073 0.000 1.242 103 I HN 0.584 nan 8.210 nan 0.000 0.421 104 D N 7.242 127.742 120.400 0.167 0.000 2.350 104 D HA 0.560 5.200 4.640 0.000 0.000 0.245 104 D C -1.605 174.807 176.300 0.186 0.000 1.036 104 D CA 0.234 54.279 54.000 0.076 0.000 0.848 104 D CB 1.969 42.777 40.800 0.012 0.000 1.307 104 D HN 0.477 nan 8.370 nan 0.000 0.469 105 Y N -1.809 118.422 120.300 -0.115 0.000 2.565 105 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 105 Y C -0.947 174.803 175.900 -0.250 0.000 1.150 105 Y CA -1.519 56.492 58.100 -0.148 0.000 1.055 105 Y CB 0.391 38.816 38.460 -0.059 0.000 1.337 105 Y HN 0.113 nan 8.280 nan 0.000 0.457 106 F N 2.224 122.087 119.950 -0.146 0.000 2.545 106 F HA 0.218 4.745 4.527 0.000 0.000 0.348 106 F C 0.524 176.141 175.800 -0.306 0.000 1.163 106 F CA -0.028 57.746 58.000 -0.378 0.000 1.331 106 F CB 0.568 39.065 39.000 -0.839 0.000 1.138 106 F HN 0.407 nan 8.300 nan 0.000 0.602 107 L N 4.668 125.898 121.223 0.012 0.000 2.352 107 L HA 0.198 4.538 4.340 0.000 0.000 0.272 107 L C -0.577 176.336 176.870 0.072 0.000 1.109 107 L CA -0.477 54.403 54.840 0.066 0.000 0.952 107 L CB -0.640 41.456 42.059 0.060 0.000 1.314 107 L HN 0.510 nan 8.230 nan 0.000 0.427 108 Y N 0.000 120.407 120.300 0.178 0.000 2.660 108 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 108 Y CA 0.000 58.159 58.100 0.099 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