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_J 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 0.008 0.000 1.349 3 T CB 0.000 68.872 68.868 0.007 0.000 0.612 4 R N 2.574 123.081 120.500 0.012 0.000 2.449 4 R HA 0.392 4.732 4.340 -0.000 0.000 0.296 4 R C -0.597 175.713 176.300 0.016 0.000 1.047 4 R CA 0.378 56.487 56.100 0.014 0.000 1.018 4 R CB 0.443 30.754 30.300 0.018 0.000 0.962 4 R HN 0.273 nan 8.270 nan 0.000 0.428 5 T N 6.041 120.605 114.554 0.016 0.000 2.762 5 T HA 0.226 4.576 4.350 -0.000 0.000 0.303 5 T C -1.689 173.026 174.700 0.025 0.000 0.977 5 T CA -1.321 60.790 62.100 0.019 0.000 0.961 5 T CB 0.880 69.757 68.868 0.016 0.000 0.944 5 T HN 0.413 nan 8.240 nan 0.000 0.481 6 P HA 0.321 nan 4.420 nan 0.000 0.272 6 P C -0.467 176.866 177.300 0.055 0.000 1.223 6 P CA -0.675 62.455 63.100 0.050 0.000 0.784 6 P CB 0.726 32.463 31.700 0.061 0.000 0.923 7 K N 1.984 122.425 120.400 0.067 0.000 2.264 7 K HA 0.311 4.631 4.320 -0.000 0.000 0.277 7 K C -0.247 176.482 176.600 0.215 0.000 1.067 7 K CA -0.221 56.116 56.287 0.083 0.000 0.900 7 K CB -0.419 32.031 32.500 -0.085 0.000 1.124 7 K HN 0.371 nan 8.250 nan 0.000 0.469 8 L N 3.530 124.844 121.223 0.151 0.000 2.452 8 L HA 0.265 4.605 4.340 -0.000 0.000 0.267 8 L C -0.190 176.747 176.870 0.113 0.000 1.188 8 L CA -0.802 54.107 54.840 0.115 0.000 0.821 8 L CB 0.899 42.984 42.059 0.042 0.000 1.102 8 L HN 0.268 nan 8.230 nan 0.000 0.470 9 V N 2.261 122.189 119.914 0.024 0.000 2.384 9 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 9 V C -0.027 176.007 176.094 -0.099 0.000 1.020 9 V CA -0.701 61.513 62.300 -0.143 0.000 0.850 9 V CB 1.659 33.351 31.823 -0.219 0.000 0.987 9 V HN 0.569 nan 8.190 nan 0.000 0.436 10 K N 3.582 123.794 120.400 -0.313 0.000 2.183 10 K HA 0.361 4.681 4.320 -0.000 0.000 0.274 10 K C -0.472 175.948 176.600 -0.300 0.000 1.009 10 K CA -0.286 55.781 56.287 -0.367 0.000 0.888 10 K CB 0.593 32.659 32.500 -0.724 0.000 1.078 10 K HN 0.791 nan 8.250 nan 0.000 0.459 11 H N 3.118 122.116 119.070 -0.121 0.000 2.595 11 H HA 0.349 4.905 4.556 -0.000 0.000 0.313 11 H C -1.060 174.308 175.328 0.066 0.000 1.023 11 H CA -0.492 55.552 56.048 -0.005 0.000 1.218 11 H CB 0.915 30.748 29.762 0.118 0.000 1.403 11 H HN 0.549 nan 8.280 nan 0.000 0.477 12 T N 6.728 121.212 114.554 -0.116 0.000 2.770 12 T HA 0.212 4.562 4.350 -0.000 0.000 0.283 12 T C -0.517 174.140 174.700 -0.070 0.000 0.988 12 T CA -0.612 61.479 62.100 -0.015 0.000 0.957 12 T CB 0.828 69.787 68.868 0.151 0.000 0.930 12 T HN 0.421 nan 8.240 nan 0.000 0.443 13 L N 5.834 127.092 121.223 0.059 0.000 2.305 13 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 13 L C -1.269 175.782 176.870 0.301 0.000 1.013 13 L CA -0.513 54.438 54.840 0.186 0.000 0.819 13 L CB 0.629 42.908 42.059 0.367 0.000 1.227 13 L HN 0.554 nan 8.230 nan 0.000 0.417 14 L N 4.684 125.987 121.223 0.133 0.000 2.309 14 L HA 0.718 5.058 4.340 -0.000 0.000 0.282 14 L C 0.224 177.276 176.870 0.304 0.000 1.036 14 L CA -0.554 54.352 54.840 0.111 0.000 0.806 14 L CB 1.688 43.543 42.059 -0.340 0.000 1.220 14 L HN 0.743 nan 8.230 nan 0.000 0.429 15 T N 0.064 114.874 114.554 0.428 0.000 2.916 15 T HA 0.622 4.972 4.350 -0.000 0.000 0.292 15 T C -0.623 174.157 174.700 0.134 0.000 1.055 15 T CA -0.962 61.276 62.100 0.229 0.000 1.009 15 T CB 2.673 71.474 68.868 -0.112 0.000 1.118 15 T HN 0.630 nan 8.240 nan 0.000 0.497 16 R N 0.894 121.305 120.500 -0.147 0.000 2.621 16 R HA 0.614 4.954 4.340 -0.000 0.000 0.292 16 R C -1.451 174.632 176.300 -0.362 0.000 0.969 16 R CA -0.875 55.118 56.100 -0.177 0.000 0.887 16 R CB 1.260 31.454 30.300 -0.176 0.000 1.180 16 R HN 0.640 nan 8.270 nan 0.000 0.450 17 F N 2.450 122.406 119.950 0.009 0.000 2.385 17 F HA 0.362 4.889 4.527 -0.000 0.000 0.336 17 F C 0.773 176.549 175.800 -0.041 0.000 1.100 17 F CA -0.483 57.487 58.000 -0.051 0.000 1.116 17 F CB 1.101 40.080 39.000 -0.035 0.000 1.166 17 F HN 0.237 nan 8.300 nan 0.000 0.511 18 K N 1.905 122.368 120.400 0.105 0.000 2.527 18 K HA -0.082 4.238 4.320 -0.000 0.000 0.278 18 K C 0.403 177.049 176.600 0.077 0.000 0.981 18 K CA 0.027 56.345 56.287 0.051 0.000 1.009 18 K CB 0.378 32.887 32.500 0.015 0.000 0.895 18 K HN 0.571 nan 8.250 nan 0.000 0.493 19 D N 2.334 122.763 120.400 0.049 0.000 2.182 19 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 19 D C 1.614 177.939 176.300 0.043 0.000 0.986 19 D CA 1.356 55.385 54.000 0.049 0.000 0.847 19 D CB 0.145 40.963 40.800 0.030 0.000 0.942 19 D HN 0.645 nan 8.370 nan 0.000 0.467 20 E N 0.485 120.704 120.200 0.033 0.000 2.427 20 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 20 E C 0.674 177.292 176.600 0.029 0.000 1.028 20 E CA 0.152 56.567 56.400 0.026 0.000 0.864 20 E CB 0.111 29.822 29.700 0.017 0.000 0.813 20 E HN 0.177 nan 8.360 nan 0.000 0.514 21 I N 3.915 124.509 120.570 0.040 0.000 2.556 21 I HA 0.008 4.178 4.170 -0.000 0.000 0.284 21 I C 0.985 177.105 176.117 0.006 0.000 1.114 21 I CA 0.041 61.359 61.300 0.030 0.000 1.418 21 I CB 0.647 38.675 38.000 0.046 0.000 1.394 21 I HN -0.002 nan 8.210 nan 0.000 0.552 22 T N 3.771 118.324 114.554 -0.001 0.000 2.899 22 T HA 0.301 4.651 4.350 -0.000 0.000 0.284 22 T C 1.428 176.110 174.700 -0.030 0.000 1.004 22 T CA -0.763 61.334 62.100 -0.006 0.000 1.043 22 T CB 1.149 70.017 68.868 0.000 0.000 1.013 22 T HN 0.725 nan 8.240 nan 0.000 0.518 23 R N 1.177 121.670 120.500 -0.011 0.000 2.105 23 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 23 R C 1.819 178.110 176.300 -0.015 0.000 1.135 23 R CA 1.473 57.568 56.100 -0.007 0.000 0.967 23 R CB -0.550 29.766 30.300 0.027 0.000 0.861 23 R HN 0.741 nan 8.270 nan 0.000 0.442 24 E N 1.026 121.219 120.200 -0.011 0.000 2.077 24 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 24 E C 2.166 178.742 176.600 -0.040 0.000 0.989 24 E CA 1.515 57.905 56.400 -0.017 0.000 0.800 24 E CB -0.014 29.676 29.700 -0.016 0.000 0.746 24 E HN 0.562 nan 8.360 nan 0.000 0.452 25 Q N 0.072 119.849 119.800 -0.038 0.000 2.084 25 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 25 Q C 2.313 178.323 176.000 0.017 0.000 0.978 25 Q CA 1.048 56.833 55.803 -0.031 0.000 0.844 25 Q CB -0.038 28.727 28.738 0.046 0.000 0.898 25 Q HN 0.313 nan 8.270 nan 0.000 0.426 26 I N 0.861 121.391 120.570 -0.066 0.000 2.252 26 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 26 I C 1.610 177.705 176.117 -0.037 0.000 1.102 26 I CA 0.956 62.151 61.300 -0.174 0.000 1.385 26 I CB -0.211 37.490 38.000 -0.499 0.000 1.064 26 I HN 0.145 nan 8.210 nan 0.000 0.414 27 D N 0.813 121.197 120.400 -0.025 0.000 2.117 27 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 27 D C 1.914 178.211 176.300 -0.005 0.000 0.987 27 D CA 1.146 55.151 54.000 0.009 0.000 0.829 27 D CB -0.408 40.409 40.800 0.028 0.000 0.961 27 D HN 0.291 nan 8.370 nan 0.000 0.460 28 N N -0.116 118.556 118.700 -0.048 0.000 2.142 28 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 28 N C 1.918 177.370 175.510 -0.097 0.000 1.023 28 N CA 0.628 53.613 53.050 -0.109 0.000 0.852 28 N CB -0.501 37.858 38.487 -0.214 0.000 0.998 28 N HN 0.375 nan 8.380 nan 0.000 0.424 29 Y N 1.194 121.527 120.300 0.054 0.000 2.224 29 Y HA 0.001 4.551 4.550 -0.000 0.000 0.289 29 Y C 2.271 178.210 175.900 0.064 0.000 1.146 29 Y CA 0.549 58.732 58.100 0.138 0.000 1.182 29 Y CB -0.126 38.512 38.460 0.298 0.000 0.983 29 Y HN 0.005 nan 8.280 nan 0.000 0.524 30 I N -0.110 120.539 120.570 0.132 0.000 2.394 30 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 30 I C 1.716 177.803 176.117 -0.050 0.000 1.136 30 I CA 0.854 62.133 61.300 -0.034 0.000 1.425 30 I CB -0.351 37.480 38.000 -0.281 0.000 1.079 30 I HN 0.295 nan 8.210 nan 0.000 0.425 31 N N 0.974 119.667 118.700 -0.012 0.000 2.120 31 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 31 N C 1.414 176.890 175.510 -0.057 0.000 1.024 31 N CA 1.376 54.420 53.050 -0.010 0.000 0.852 31 N CB -0.425 38.063 38.487 0.001 0.000 1.003 31 N HN 0.314 nan 8.380 nan 0.000 0.424 32 D N -0.044 120.333 120.400 -0.038 0.000 2.144 32 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 32 D C 1.783 177.856 176.300 -0.378 0.000 0.984 32 D CA 0.653 54.609 54.000 -0.072 0.000 0.834 32 D CB -0.439 40.457 40.800 0.160 0.000 0.955 32 D HN 0.421 nan 8.370 nan 0.000 0.465 33 Y N 1.271 121.112 120.300 -0.766 0.000 2.114 33 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 33 Y C 2.440 177.734 175.900 -1.009 0.000 1.143 33 Y CA 1.349 58.671 58.100 -1.298 0.000 1.135 33 Y CB 0.047 37.867 38.460 -1.067 0.000 0.980 33 Y HN -0.058 nan 8.280 nan 0.000 0.499 34 T N 0.276 114.526 114.554 -0.506 0.000 2.737 34 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 34 T C 1.425 175.956 174.700 -0.281 0.000 1.040 34 T CA 1.651 63.515 62.100 -0.394 0.000 1.142 34 T CB -0.563 68.325 68.868 0.034 0.000 0.861 34 T HN 0.356 nan 8.240 nan 0.000 0.456 35 N N 0.857 119.424 118.700 -0.221 0.000 2.364 35 N HA -0.010 4.730 4.740 -0.000 0.000 0.183 35 N C 1.599 177.012 175.510 -0.161 0.000 1.022 35 N CA 0.675 53.637 53.050 -0.147 0.000 0.883 35 N CB -0.494 37.926 38.487 -0.112 0.000 0.965 35 N HN 0.387 nan 8.380 nan 0.000 0.438 36 L N -0.406 120.669 121.223 -0.247 0.000 2.187 36 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 36 L C 2.084 178.901 176.870 -0.089 0.000 1.100 36 L CA 0.446 55.189 54.840 -0.162 0.000 0.765 36 L CB -0.483 41.475 42.059 -0.168 0.000 0.904 36 L HN 0.281 nan 8.230 nan 0.000 0.437 37 L N 0.464 121.601 121.223 -0.143 0.000 2.042 37 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 37 L C 1.999 178.844 176.870 -0.042 0.000 1.076 37 L CA 2.034 56.824 54.840 -0.083 0.000 0.749 37 L CB -0.491 41.529 42.059 -0.065 0.000 0.893 37 L HN 0.210 nan 8.230 nan 0.000 0.432 38 D N -1.320 119.054 120.400 -0.043 0.000 2.183 38 D HA -0.142 4.498 4.640 -0.000 0.000 0.203 38 D C 2.062 178.353 176.300 -0.015 0.000 0.969 38 D CA 1.085 55.071 54.000 -0.024 0.000 0.842 38 D CB 0.026 40.811 40.800 -0.024 0.000 0.957 38 D HN 0.418 nan 8.370 nan 0.000 0.484 39 L N -0.277 120.935 121.223 -0.019 0.000 2.446 39 L HA 0.202 4.542 4.340 -0.000 0.000 0.219 39 L C 0.426 177.306 176.870 0.017 0.000 1.116 39 L CA 0.258 55.093 54.840 -0.008 0.000 0.844 39 L CB 0.315 42.360 42.059 -0.024 0.000 0.970 39 L HN 0.006 nan 8.230 nan 0.000 0.457 40 I N 0.590 121.186 120.570 0.043 0.000 2.464 40 I HA 0.180 4.350 4.170 -0.000 0.000 0.277 40 I C -1.699 174.472 176.117 0.090 0.000 1.040 40 I CA -1.550 59.811 61.300 0.102 0.000 1.153 40 I CB 1.776 39.915 38.000 0.231 0.000 1.274 40 I HN -0.201 nan 8.210 nan 0.000 0.469 41 P HA -0.146 nan 4.420 nan 0.000 0.220 41 P C 1.505 178.844 177.300 0.064 0.000 1.148 41 P CA 1.035 64.164 63.100 0.049 0.000 0.803 41 P CB 0.195 31.921 31.700 0.042 0.000 0.782 42 S N -2.198 113.578 115.700 0.125 0.000 2.522 42 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 42 S C 0.970 175.651 174.600 0.134 0.000 0.986 42 S CA 0.052 58.357 58.200 0.174 0.000 0.929 42 S CB -0.942 62.411 63.200 0.255 0.000 0.769 42 S HN 0.075 nan 8.310 nan 0.000 0.529 43 M N 1.820 121.425 119.600 0.008 0.000 2.188 43 M HA 0.214 4.694 4.480 -0.000 0.000 0.354 43 M C 0.388 176.516 176.300 -0.287 0.000 1.342 43 M CA -0.224 54.830 55.300 -0.410 0.000 1.117 43 M CB 0.730 33.131 32.600 -0.332 0.000 1.670 43 M HN -0.042 nan 8.290 nan 0.000 0.466 44 K N 1.814 121.988 120.400 -0.377 0.000 2.276 44 K HA 0.202 4.522 4.320 -0.000 0.000 0.198 44 K C 0.233 176.741 176.600 -0.154 0.000 1.052 44 K CA 0.555 56.723 56.287 -0.197 0.000 0.984 44 K CB 0.317 32.721 32.500 -0.161 0.000 0.836 44 K HN 0.798 nan 8.250 nan 0.000 0.490 45 S N -1.002 114.582 115.700 -0.194 0.000 2.587 45 S HA 0.650 5.120 4.470 -0.000 0.000 0.269 45 S C -1.476 173.115 174.600 -0.014 0.000 1.154 45 S CA -0.998 57.151 58.200 -0.085 0.000 0.824 45 S CB 1.426 64.578 63.200 -0.079 0.000 1.118 45 S HN 0.065 nan 8.310 nan 0.000 0.462 46 F N 1.544 121.422 119.950 -0.120 0.000 2.607 46 F HA 0.635 5.162 4.527 -0.000 0.000 0.322 46 F C -1.497 174.301 175.800 -0.003 0.000 1.176 46 F CA -0.303 57.646 58.000 -0.085 0.000 0.977 46 F CB 1.435 40.380 39.000 -0.091 0.000 1.242 46 F HN 0.791 nan 8.300 nan 0.000 0.465 47 N N 5.729 124.028 118.700 -0.668 0.000 2.357 47 N HA 0.462 5.202 4.740 -0.000 0.000 0.284 47 N C -1.862 173.290 175.510 -0.596 0.000 1.236 47 N CA -0.381 52.353 53.050 -0.526 0.000 0.774 47 N CB 2.849 41.155 38.487 -0.300 0.000 1.534 47 N HN 0.753 nan 8.380 nan 0.000 0.478 48 W N -0.305 120.684 121.300 -0.518 0.000 3.074 48 W HA 0.753 5.413 4.660 -0.000 0.000 0.332 48 W C -1.170 175.183 176.519 -0.277 0.000 1.253 48 W CA -0.909 56.177 57.345 -0.431 0.000 1.180 48 W CB 0.832 30.099 29.460 -0.322 0.000 1.445 48 W HN 0.622 nan 8.180 nan 0.000 0.573 49 G N 0.523 109.161 108.800 -0.271 0.000 2.548 49 G HA2 0.610 4.570 3.960 -0.000 0.000 0.301 49 G HA3 0.610 4.570 3.960 -0.000 0.000 0.301 49 G C -1.465 173.335 174.900 -0.167 0.000 1.349 49 G CA -0.241 44.612 45.100 -0.412 0.000 0.792 49 G HN 0.862 nan 8.290 nan 0.000 0.481 50 T N -1.935 112.494 114.554 -0.208 0.000 2.907 50 T HA 0.546 4.896 4.350 -0.000 0.000 0.292 50 T C -0.638 173.978 174.700 -0.140 0.000 1.043 50 T CA -0.503 61.463 62.100 -0.223 0.000 1.003 50 T CB 2.020 70.730 68.868 -0.262 0.000 1.084 50 T HN 0.615 nan 8.240 nan 0.000 0.483 51 D N 1.062 121.403 120.400 -0.098 0.000 2.662 51 D HA -0.077 4.563 4.640 -0.000 0.000 0.237 51 D C 0.858 177.129 176.300 -0.048 0.000 1.154 51 D CA 0.155 54.126 54.000 -0.048 0.000 0.861 51 D CB 0.143 40.937 40.800 -0.009 0.000 1.146 51 D HN 0.584 nan 8.370 nan 0.000 0.518 52 L N 3.406 124.601 121.223 -0.047 0.000 2.478 52 L HA 0.108 4.448 4.340 -0.000 0.000 0.223 52 L C 1.926 178.780 176.870 -0.026 0.000 1.140 52 L CA 0.555 55.368 54.840 -0.045 0.000 0.842 52 L CB -0.403 41.626 42.059 -0.050 0.000 0.953 52 L HN 0.832 nan 8.230 nan 0.000 0.452 53 G N -0.185 108.605 108.800 -0.016 0.000 2.147 53 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.244 53 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.244 53 G C 0.635 175.531 174.900 -0.007 0.000 1.005 53 G CA 0.522 45.618 45.100 -0.007 0.000 0.713 53 G HN 0.354 nan 8.290 nan 0.000 0.515 54 M N -0.438 119.156 119.600 -0.011 0.000 2.382 54 M HA 0.242 4.722 4.480 -0.000 0.000 0.247 54 M C 0.727 177.023 176.300 -0.007 0.000 1.104 54 M CA 0.398 55.692 55.300 -0.011 0.000 1.030 54 M CB 0.310 32.901 32.600 -0.016 0.000 1.424 54 M HN 0.158 nan 8.290 nan 0.000 0.486 55 E N 0.632 120.830 120.200 -0.003 0.000 2.232 55 E HA 0.263 4.613 4.350 -0.000 0.000 0.265 55 E C -0.492 176.110 176.600 0.004 0.000 1.001 55 E CA -0.317 56.083 56.400 -0.000 0.000 0.870 55 E CB 1.424 31.125 29.700 0.002 0.000 1.175 55 E HN -0.090 nan 8.360 nan 0.000 0.407 56 S N 0.198 115.901 115.700 0.004 0.000 2.558 56 S HA 0.014 4.484 4.470 -0.000 0.000 0.293 56 S C 1.164 175.770 174.600 0.010 0.000 1.292 56 S CA 0.386 58.590 58.200 0.006 0.000 1.063 56 S CB 0.443 63.647 63.200 0.006 0.000 0.831 56 S HN 0.567 nan 8.310 nan 0.000 0.499 57 A N 4.085 126.911 122.820 0.011 0.000 2.019 57 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 57 A C 2.061 179.656 177.584 0.018 0.000 1.164 57 A CA 1.482 53.527 52.037 0.013 0.000 0.644 57 A CB -0.442 18.565 19.000 0.011 0.000 0.805 57 A HN 0.957 nan 8.150 nan 0.000 0.449 58 E N 0.533 120.743 120.200 0.017 0.000 2.358 58 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 58 E C 1.650 178.268 176.600 0.031 0.000 1.010 58 E CA 0.556 56.968 56.400 0.020 0.000 0.856 58 E CB -0.518 29.192 29.700 0.016 0.000 0.795 58 E HN 0.619 nan 8.360 nan 0.000 0.504 59 L N 1.536 122.777 121.223 0.030 0.000 2.217 59 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 59 L C 2.148 179.050 176.870 0.054 0.000 1.107 59 L CA 1.577 56.438 54.840 0.034 0.000 0.783 59 L CB -0.598 41.473 42.059 0.021 0.000 0.919 59 L HN 0.267 nan 8.230 nan 0.000 0.442 60 N N -0.719 118.021 118.700 0.066 0.000 2.515 60 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 60 N C 0.275 175.901 175.510 0.194 0.000 1.109 60 N CA -0.114 53.005 53.050 0.114 0.000 0.903 60 N CB 0.089 38.635 38.487 0.099 0.000 0.969 60 N HN -0.027 nan 8.380 nan 0.000 0.450 61 R N -0.581 119.994 120.500 0.126 0.000 3.516 61 R HA -0.178 4.162 4.340 -0.000 0.000 0.271 61 R C 1.121 177.415 176.300 -0.010 0.000 1.098 61 R CA 0.894 57.058 56.100 0.108 0.000 0.732 61 R CB -2.650 27.770 30.300 0.201 0.000 1.152 61 R HN 0.734 nan 8.270 nan 0.000 0.455 62 G N -1.708 107.077 108.800 -0.025 0.000 2.205 62 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.261 62 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.261 62 G C 0.081 174.896 174.900 -0.141 0.000 0.980 62 G CA 0.549 45.581 45.100 -0.112 0.000 0.632 62 G HN 0.423 nan 8.290 nan 0.000 0.533 63 Y N 1.552 121.874 120.300 0.037 0.000 2.442 63 Y HA 0.372 4.922 4.550 0.000 0.000 0.330 63 Y C 2.112 178.057 175.900 0.075 0.000 1.129 63 Y CA 0.846 58.979 58.100 0.055 0.000 1.365 63 Y CB 1.159 39.648 38.460 0.049 0.000 1.233 63 Y HN 0.217 nan 8.280 nan 0.000 0.529 64 T N -1.741 112.974 114.554 0.268 0.000 3.034 64 T HA 0.136 4.486 4.350 -0.000 0.000 0.248 64 T C 0.226 174.982 174.700 0.093 0.000 1.040 64 T CA 0.300 62.531 62.100 0.217 0.000 1.107 64 T CB 0.038 69.109 68.868 0.339 0.000 0.932 64 T HN 0.552 nan 8.240 nan 0.000 0.474 65 H N 0.682 119.861 119.070 0.182 0.000 2.572 65 H HA 0.726 5.282 4.556 -0.000 0.000 0.359 65 H C -1.066 174.216 175.328 -0.076 0.000 1.134 65 H CA -0.879 55.207 56.048 0.064 0.000 1.187 65 H CB 2.131 32.014 29.762 0.202 0.000 1.597 65 H HN 0.406 nan 8.280 nan 0.000 0.524 66 A N 3.322 126.031 122.820 -0.185 0.000 2.343 66 A HA 0.645 4.965 4.320 -0.000 0.000 0.316 66 A C -1.451 175.914 177.584 -0.365 0.000 1.104 66 A CA -0.592 51.353 52.037 -0.152 0.000 0.768 66 A CB 0.601 19.556 19.000 -0.075 0.000 1.213 66 A HN 0.509 nan 8.150 nan 0.000 0.456 67 F N 0.984 121.043 119.950 0.181 0.000 2.499 67 F HA 0.414 4.941 4.527 -0.000 0.000 0.333 67 F C 0.281 176.084 175.800 0.005 0.000 1.138 67 F CA -0.151 57.895 58.000 0.077 0.000 0.945 67 F CB 2.237 41.375 39.000 0.231 0.000 1.181 67 F HN 0.568 nan 8.300 nan 0.000 0.435 68 E N 2.236 122.414 120.200 -0.036 0.000 2.129 68 E HA 0.461 4.811 4.350 -0.000 0.000 0.268 68 E C -1.036 175.572 176.600 0.012 0.000 0.900 68 E CA -0.633 55.756 56.400 -0.018 0.000 0.755 68 E CB 1.886 31.530 29.700 -0.094 0.000 1.117 68 E HN 0.420 nan 8.360 nan 0.000 0.410 69 S N 1.889 117.684 115.700 0.158 0.000 2.454 69 S HA 0.409 4.879 4.470 -0.000 0.000 0.306 69 S C -0.249 174.269 174.600 -0.137 0.000 1.100 69 S CA -0.672 57.568 58.200 0.067 0.000 1.087 69 S CB 1.726 65.007 63.200 0.135 0.000 1.019 69 S HN 0.318 nan 8.310 nan 0.000 0.480 70 T N 3.508 117.834 114.554 -0.381 0.000 2.859 70 T HA 0.698 5.048 4.350 -0.000 0.000 0.281 70 T C -0.851 173.419 174.700 -0.716 0.000 1.005 70 T CA -0.219 61.682 62.100 -0.332 0.000 1.025 70 T CB 0.303 69.050 68.868 -0.202 0.000 0.977 70 T HN 0.383 nan 8.240 nan 0.000 0.458 71 F N 0.173 120.055 119.950 -0.113 0.000 2.640 71 F HA 0.441 4.968 4.527 -0.000 0.000 0.324 71 F C 1.411 177.180 175.800 -0.052 0.000 1.077 71 F CA -1.013 56.931 58.000 -0.093 0.000 0.965 71 F CB 1.582 40.505 39.000 -0.129 0.000 1.351 71 F HN 0.538 nan 8.300 nan 0.000 0.487 72 E N -0.069 120.229 120.200 0.164 0.000 2.474 72 E HA 0.148 4.498 4.350 -0.000 0.000 0.194 72 E C -0.476 176.209 176.600 0.143 0.000 1.041 72 E CA 0.224 56.693 56.400 0.116 0.000 0.874 72 E CB 0.511 30.260 29.700 0.082 0.000 0.914 72 E HN 0.537 nan 8.360 nan 0.000 0.498 73 S N -1.666 114.115 115.700 0.136 0.000 2.595 73 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 73 S C 0.128 174.729 174.600 0.001 0.000 1.145 73 S CA -0.963 57.309 58.200 0.119 0.000 0.825 73 S CB 1.437 64.700 63.200 0.105 0.000 1.107 73 S HN -0.109 nan 8.310 nan 0.000 0.461 74 K N 1.156 121.542 120.400 -0.024 0.000 2.063 74 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 74 K C 2.427 178.971 176.600 -0.093 0.000 1.048 74 K CA 2.025 58.247 56.287 -0.109 0.000 0.928 74 K CB -0.473 31.995 32.500 -0.053 0.000 0.713 74 K HN 0.756 nan 8.250 nan 0.000 0.442 75 S N 0.312 115.995 115.700 -0.028 0.000 2.382 75 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 75 S C 2.262 176.837 174.600 -0.041 0.000 1.027 75 S CA 1.166 59.351 58.200 -0.025 0.000 0.991 75 S CB -0.805 62.401 63.200 0.010 0.000 0.823 75 S HN 0.389 nan 8.310 nan 0.000 0.469 76 G N 1.851 110.641 108.800 -0.016 0.000 2.418 76 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 76 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 76 G C 1.385 176.158 174.900 -0.212 0.000 1.158 76 G CA 0.966 46.083 45.100 0.029 0.000 0.771 76 G HN 0.489 nan 8.290 nan 0.000 0.545 77 L N 0.405 121.319 121.223 -0.516 0.000 2.046 77 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 77 L C 2.706 179.296 176.870 -0.466 0.000 1.077 77 L CA 2.419 56.662 54.840 -0.995 0.000 0.747 77 L CB -0.724 40.874 42.059 -0.768 0.000 0.896 77 L HN 0.287 nan 8.230 nan 0.000 0.432 78 Q N -0.064 119.586 119.800 -0.250 0.000 2.124 78 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 78 Q C 2.148 178.092 176.000 -0.093 0.000 0.977 78 Q CA 1.894 57.615 55.803 -0.138 0.000 0.850 78 Q CB -0.236 28.448 28.738 -0.090 0.000 0.901 78 Q HN 0.620 nan 8.270 nan 0.000 0.429 79 E N -1.073 119.085 120.200 -0.069 0.000 2.070 79 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 79 E C 1.778 178.384 176.600 0.010 0.000 1.004 79 E CA 1.434 57.825 56.400 -0.015 0.000 0.805 79 E CB -0.332 29.384 29.700 0.027 0.000 0.744 79 E HN 0.517 nan 8.360 nan 0.000 0.451 80 Y N 1.302 121.514 120.300 -0.147 0.000 2.128 80 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 80 Y C 2.075 177.894 175.900 -0.135 0.000 1.154 80 Y CA 1.482 59.513 58.100 -0.116 0.000 1.149 80 Y CB -0.290 38.047 38.460 -0.205 0.000 0.976 80 Y HN -0.042 nan 8.280 nan 0.000 0.505 81 L N -0.142 121.016 121.223 -0.108 0.000 2.201 81 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 81 L C 1.230 178.010 176.870 -0.149 0.000 1.105 81 L CA 1.316 56.058 54.840 -0.162 0.000 0.775 81 L CB -0.389 41.617 42.059 -0.089 0.000 0.913 81 L HN 0.206 nan 8.230 nan 0.000 0.440 82 D N -0.782 119.551 120.400 -0.112 0.000 2.339 82 D HA 0.018 4.658 4.640 -0.000 0.000 0.217 82 D C 0.966 177.216 176.300 -0.085 0.000 1.050 82 D CA 0.192 54.142 54.000 -0.082 0.000 0.856 82 D CB 0.227 40.994 40.800 -0.055 0.000 0.922 82 D HN 0.207 nan 8.370 nan 0.000 0.518 83 S N -0.263 115.366 115.700 -0.117 0.000 2.565 83 S HA 0.453 4.923 4.470 -0.000 0.000 0.276 83 S C 1.511 176.055 174.600 -0.093 0.000 1.326 83 S CA -0.263 57.881 58.200 -0.093 0.000 1.045 83 S CB 2.135 65.277 63.200 -0.097 0.000 0.918 83 S HN 0.060 nan 8.310 nan 0.000 0.505 84 A N 3.287 126.072 122.820 -0.059 0.000 1.948 84 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 84 A C 2.358 179.912 177.584 -0.051 0.000 1.177 84 A CA 1.914 53.922 52.037 -0.048 0.000 0.636 84 A CB -1.546 17.436 19.000 -0.031 0.000 0.815 84 A HN 1.387 nan 8.150 nan 0.000 0.449 85 A N -0.769 122.017 122.820 -0.057 0.000 1.930 85 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 85 A C 2.105 179.649 177.584 -0.066 0.000 1.175 85 A CA 1.600 53.607 52.037 -0.049 0.000 0.627 85 A CB -0.528 18.445 19.000 -0.044 0.000 0.815 85 A HN 0.690 nan 8.150 nan 0.000 0.443 86 L N -0.172 120.960 121.223 -0.152 0.000 2.056 86 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 86 L C 2.619 179.438 176.870 -0.085 0.000 1.078 86 L CA 2.136 56.857 54.840 -0.199 0.000 0.749 86 L CB -0.783 40.977 42.059 -0.497 0.000 0.901 86 L HN 0.323 nan 8.230 nan 0.000 0.433 87 A N -0.419 122.346 122.820 -0.091 0.000 1.902 87 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 87 A C 2.464 180.025 177.584 -0.038 0.000 1.181 87 A CA 1.798 53.796 52.037 -0.065 0.000 0.623 87 A CB -1.167 17.797 19.000 -0.061 0.000 0.818 87 A HN 0.581 nan 8.150 nan 0.000 0.443 88 A N -1.030 121.783 122.820 -0.012 0.000 1.877 88 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 88 A C 2.102 179.715 177.584 0.047 0.000 1.186 88 A CA 1.610 53.656 52.037 0.014 0.000 0.620 88 A CB -0.754 18.261 19.000 0.025 0.000 0.822 88 A HN 0.739 nan 8.150 nan 0.000 0.443 89 F N 0.821 120.722 119.950 -0.083 0.000 2.075 89 F HA -0.054 4.473 4.527 0.000 0.000 0.297 89 F C 2.563 178.319 175.800 -0.074 0.000 1.113 89 F CA 1.540 59.483 58.000 -0.096 0.000 1.218 89 F CB -0.344 38.529 39.000 -0.213 0.000 0.984 89 F HN 0.264 nan 8.300 nan 0.000 0.472 90 A N 0.225 122.874 122.820 -0.284 0.000 1.917 90 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 90 A C 2.121 179.561 177.584 -0.241 0.000 1.182 90 A CA 2.048 53.909 52.037 -0.294 0.000 0.633 90 A CB -1.288 17.632 19.000 -0.133 0.000 0.819 90 A HN 0.651 nan 8.150 nan 0.000 0.448 91 E N -0.834 119.277 120.200 -0.149 0.000 2.108 91 E HA -0.204 4.146 4.350 -0.000 0.000 0.203 91 E C 1.875 178.405 176.600 -0.118 0.000 1.022 91 E CA 1.700 58.038 56.400 -0.105 0.000 0.823 91 E CB -0.444 29.223 29.700 -0.054 0.000 0.744 91 E HN 0.528 nan 8.360 nan 0.000 0.456 92 G N -0.919 107.808 108.800 -0.122 0.000 2.545 92 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.212 92 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.212 92 G C 1.271 175.931 174.900 -0.401 0.000 1.144 92 G CA 0.150 45.206 45.100 -0.072 0.000 0.813 92 G HN 0.364 nan 8.290 nan 0.000 0.531 93 F N 1.016 120.443 119.950 -0.872 0.000 2.187 93 F HA 0.195 4.722 4.527 0.000 0.000 0.295 93 F C 2.360 177.762 175.800 -0.663 0.000 1.091 93 F CA 0.688 57.978 58.000 -1.184 0.000 1.308 93 F CB 0.105 38.145 39.000 -1.600 0.000 1.030 93 F HN -0.029 nan 8.300 nan 0.000 0.487 94 L N 0.563 121.486 121.223 -0.499 0.000 2.083 94 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 94 L C -0.704 175.952 176.870 -0.358 0.000 1.083 94 L CA 1.047 55.634 54.840 -0.422 0.000 0.752 94 L CB -2.062 39.854 42.059 -0.239 0.000 0.899 94 L HN 0.121 nan 8.230 nan 0.000 0.433 95 P HA -0.135 nan 4.420 nan 0.000 0.225 95 P C 1.508 178.687 177.300 -0.202 0.000 1.148 95 P CA 1.325 64.305 63.100 -0.200 0.000 0.779 95 P CB -0.209 31.407 31.700 -0.140 0.000 0.780 96 T N -3.841 110.535 114.554 -0.296 0.000 3.085 96 T HA 0.050 4.400 4.350 -0.000 0.000 0.263 96 T C 0.623 175.225 174.700 -0.163 0.000 1.127 96 T CA 0.272 62.259 62.100 -0.188 0.000 1.103 96 T CB -0.749 68.017 68.868 -0.168 0.000 0.921 96 T HN -0.027 nan 8.240 nan 0.000 0.510 97 L N 2.506 123.538 121.223 -0.318 0.000 2.292 97 L HA 0.408 4.748 4.340 -0.000 0.000 0.284 97 L C 1.497 178.243 176.870 -0.207 0.000 1.065 97 L CA -0.637 53.994 54.840 -0.349 0.000 0.806 97 L CB 1.516 43.303 42.059 -0.454 0.000 1.175 97 L HN 0.215 nan 8.230 nan 0.000 0.431 98 S N 1.344 116.941 115.700 -0.172 0.000 2.501 98 S HA 0.102 4.572 4.470 -0.000 0.000 0.220 98 S C 0.494 175.008 174.600 -0.144 0.000 0.997 98 S CA -0.098 58.026 58.200 -0.126 0.000 0.919 98 S CB 0.178 63.323 63.200 -0.092 0.000 0.778 98 S HN 0.738 nan 8.310 nan 0.000 0.523 99 Q N 0.183 119.878 119.800 -0.174 0.000 2.345 99 Q HA 0.613 4.953 4.340 -0.000 0.000 0.275 99 Q C -1.283 174.728 176.000 0.018 0.000 1.063 99 Q CA -0.657 55.065 55.803 -0.134 0.000 0.819 99 Q CB 2.602 31.084 28.738 -0.426 0.000 1.356 99 Q HN 0.352 nan 8.270 nan 0.000 0.418 100 R N 2.152 122.744 120.500 0.153 0.000 2.510 100 R HA 0.608 4.948 4.340 -0.000 0.000 0.287 100 R C -2.259 174.157 176.300 0.193 0.000 1.084 100 R CA -0.445 55.752 56.100 0.162 0.000 0.934 100 R CB 1.251 31.567 30.300 0.027 0.000 1.201 100 R HN 0.730 nan 8.270 nan 0.000 0.431 101 L N 5.144 126.442 121.223 0.125 0.000 2.409 101 L HA 0.637 4.977 4.340 -0.000 0.000 0.272 101 L C -1.612 175.251 176.870 -0.013 0.000 0.980 101 L CA -0.846 53.990 54.840 -0.007 0.000 0.826 101 L CB 2.146 44.052 42.059 -0.255 0.000 1.268 101 L HN 0.471 nan 8.230 nan 0.000 0.407 102 V N 6.241 126.166 119.914 0.018 0.000 2.495 102 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 102 V C -0.411 175.705 176.094 0.036 0.000 1.031 102 V CA -0.477 61.832 62.300 0.016 0.000 0.871 102 V CB 1.838 33.702 31.823 0.069 0.000 0.988 102 V HN 0.661 nan 8.190 nan 0.000 0.432 103 I N 3.306 123.909 120.570 0.054 0.000 2.607 103 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 103 I C -1.506 174.744 176.117 0.222 0.000 1.129 103 I CA -0.295 61.089 61.300 0.140 0.000 1.042 103 I CB 2.134 40.208 38.000 0.125 0.000 1.242 103 I HN 0.573 nan 8.210 nan 0.000 0.421 104 D N 7.495 128.014 120.400 0.198 0.000 2.248 104 D HA 0.549 5.189 4.640 -0.000 0.000 0.246 104 D C -1.532 174.845 176.300 0.128 0.000 1.027 104 D CA 0.242 54.285 54.000 0.073 0.000 0.853 104 D CB 1.853 42.666 40.800 0.022 0.000 1.243 104 D HN 0.469 nan 8.370 nan 0.000 0.462 105 Y N -1.825 118.411 120.300 -0.106 0.000 2.604 105 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 105 Y C -1.029 174.725 175.900 -0.244 0.000 1.158 105 Y CA -1.536 56.476 58.100 -0.147 0.000 1.056 105 Y CB 0.458 38.888 38.460 -0.050 0.000 1.330 105 Y HN 0.116 nan 8.280 nan 0.000 0.457 106 F N 2.129 121.981 119.950 -0.165 0.000 2.506 106 F HA 0.277 4.804 4.527 0.000 0.000 0.351 106 F C 0.541 176.151 175.800 -0.316 0.000 1.136 106 F CA -0.295 57.467 58.000 -0.397 0.000 1.298 106 F CB 0.659 39.150 39.000 -0.849 0.000 1.145 106 F HN 0.384 nan 8.300 nan 0.000 0.593 107 L N 4.833 126.064 121.223 0.014 0.000 2.389 107 L HA 0.173 4.513 4.340 -0.000 0.000 0.265 107 L C -0.512 176.410 176.870 0.087 0.000 1.167 107 L CA -0.476 54.409 54.840 0.075 0.000 1.045 107 L CB -0.794 41.307 42.059 0.070 0.000 1.351 107 L HN 0.524 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.404 120.300 0.174 0.000 2.660 108 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 108 Y CA 0.000 58.158 58.100 0.096 0.000 1.940 108 Y CB 0.000 38.513 38.460 0.088 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758