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 3lpe_1_E DATA FIRST_RESID -1 DATA SEQUENCE AHMIFAVRTM VGQEKNIAGL MASRAEKEQL DVYSILASES LKGYVLVEAE DATA SEQUENCE TKGDVEELIK GMPRVRGIVP GTIAIEEIEP LLTP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.606 177.584 0.036 0.000 1.274 -1 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 -1 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 0 H N -1.529 117.560 119.070 0.032 0.000 5.026 0 H HA 0.471 5.027 4.556 -0.000 0.000 0.093 0 H C 0.237 175.554 175.328 -0.019 0.000 1.280 0 H CA -0.112 55.939 56.048 0.006 0.000 0.638 0 H CB -0.226 29.541 29.762 0.009 0.000 1.496 0 H HN 0.556 nan 8.280 nan 0.000 0.131 1 M N 1.913 121.551 119.600 0.063 0.000 2.238 1 M HA 0.333 4.813 4.480 -0.000 0.000 0.350 1 M C -0.678 175.521 176.300 -0.168 0.000 1.321 1 M CA 0.620 55.891 55.300 -0.049 0.000 1.097 1 M CB 0.697 33.353 32.600 0.093 0.000 1.713 1 M HN 0.252 nan 8.290 nan 0.000 0.455 2 I N 3.055 123.408 120.570 -0.361 0.000 2.582 2 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 2 I C -1.186 174.649 176.117 -0.469 0.000 1.066 2 I CA -0.493 60.657 61.300 -0.249 0.000 1.053 2 I CB 1.895 39.824 38.000 -0.119 0.000 1.241 2 I HN 0.477 nan 8.210 nan 0.000 0.421 3 F N 3.348 123.309 119.950 0.019 0.000 2.563 3 F HA 0.721 5.248 4.527 0.000 0.000 0.316 3 F C 0.291 176.109 175.800 0.030 0.000 1.076 3 F CA -0.787 57.225 58.000 0.022 0.000 0.921 3 F CB 1.992 41.004 39.000 0.020 0.000 1.209 3 F HN 0.382 nan 8.300 nan 0.000 0.462 4 A N 2.236 125.192 122.820 0.227 0.000 2.289 4 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 4 A C -1.023 176.701 177.584 0.234 0.000 1.208 4 A CA -0.533 51.614 52.037 0.183 0.000 0.845 4 A CB 0.422 19.469 19.000 0.079 0.000 1.125 4 A HN 0.539 nan 8.150 nan 0.000 0.517 5 V N 3.974 124.019 119.914 0.217 0.000 2.370 5 V HA 0.346 4.466 4.120 -0.000 0.000 0.283 5 V C 0.622 176.802 176.094 0.145 0.000 1.023 5 V CA -0.589 61.801 62.300 0.150 0.000 0.857 5 V CB 1.259 33.130 31.823 0.080 0.000 0.985 5 V HN 0.979 nan 8.190 nan 0.000 0.443 6 R N 3.331 123.877 120.500 0.078 0.000 2.340 6 R HA 0.537 4.877 4.340 -0.000 0.000 0.300 6 R C 0.152 176.326 176.300 -0.209 0.000 1.069 6 R CA 0.071 56.044 56.100 -0.211 0.000 0.984 6 R CB 1.001 31.202 30.300 -0.166 0.000 1.003 6 R HN 0.930 nan 8.270 nan 0.000 0.459 7 T N 0.730 115.100 114.554 -0.307 0.000 2.858 7 T HA 0.390 4.739 4.350 -0.000 0.000 0.285 7 T C 0.269 174.859 174.700 -0.184 0.000 1.052 7 T CA -1.022 60.972 62.100 -0.175 0.000 1.009 7 T CB 1.036 69.838 68.868 -0.110 0.000 1.241 7 T HN 0.473 nan 8.240 nan 0.000 0.542 8 M N 1.885 121.418 119.600 -0.112 0.000 2.239 8 M HA 0.249 4.729 4.480 -0.000 0.000 0.348 8 M C -0.055 176.194 176.300 -0.085 0.000 1.239 8 M CA -0.546 54.699 55.300 -0.091 0.000 1.114 8 M CB 0.815 33.381 32.600 -0.058 0.000 1.641 8 M HN 0.436 nan 8.290 nan 0.000 0.453 9 V N 3.398 123.267 119.914 -0.076 0.000 2.599 9 V HA 0.132 4.252 4.120 -0.000 0.000 0.300 9 V C 1.220 177.296 176.094 -0.031 0.000 1.034 9 V CA 1.674 63.943 62.300 -0.051 0.000 1.115 9 V CB 0.226 32.029 31.823 -0.034 0.000 0.934 9 V HN 1.203 nan 8.190 nan 0.000 0.485 10 G N 3.859 112.647 108.800 -0.021 0.000 2.217 10 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 10 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 10 G C 0.579 175.471 174.900 -0.014 0.000 0.990 10 G CA 0.242 45.334 45.100 -0.012 0.000 0.627 10 G HN 0.593 nan 8.290 nan 0.000 0.522 11 Q N 0.121 119.907 119.800 -0.022 0.000 2.246 11 Q HA 0.266 4.606 4.340 -0.000 0.000 0.202 11 Q C 1.821 177.811 176.000 -0.016 0.000 0.883 11 Q CA 0.743 56.534 55.803 -0.020 0.000 0.952 11 Q CB 0.429 29.150 28.738 -0.028 0.000 1.078 11 Q HN 0.705 nan 8.270 nan 0.000 0.493 12 E N 1.220 121.413 120.200 -0.011 0.000 2.031 12 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 12 E C 1.662 178.266 176.600 0.006 0.000 0.994 12 E CA 1.300 57.699 56.400 -0.001 0.000 0.800 12 E CB 0.035 29.743 29.700 0.014 0.000 0.752 12 E HN 0.206 nan 8.360 nan 0.000 0.447 13 K N 0.350 120.754 120.400 0.007 0.000 2.057 13 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 13 K C 1.926 178.529 176.600 0.004 0.000 1.049 13 K CA 1.130 57.422 56.287 0.008 0.000 0.931 13 K CB -0.121 32.383 32.500 0.008 0.000 0.714 13 K HN 0.028 nan 8.250 nan 0.000 0.440 14 N N 1.207 119.907 118.700 -0.000 0.000 2.069 14 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 14 N C 1.810 177.318 175.510 -0.003 0.000 1.031 14 N CA 1.267 54.316 53.050 -0.002 0.000 0.852 14 N CB -0.234 38.249 38.487 -0.006 0.000 1.018 14 N HN 0.148 nan 8.380 nan 0.000 0.423 15 I N 0.799 121.367 120.570 -0.005 0.000 2.315 15 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 15 I C 2.188 178.305 176.117 0.001 0.000 1.117 15 I CA 0.775 62.072 61.300 -0.005 0.000 1.404 15 I CB -0.194 37.800 38.000 -0.011 0.000 1.071 15 I HN 0.065 nan 8.210 nan 0.000 0.419 16 A N 0.742 123.566 122.820 0.007 0.000 1.940 16 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 16 A C 2.419 180.008 177.584 0.008 0.000 1.176 16 A CA 1.982 54.026 52.037 0.011 0.000 0.631 16 A CB -1.432 17.578 19.000 0.017 0.000 0.814 16 A HN 0.464 nan 8.150 nan 0.000 0.446 17 G N -0.206 108.598 108.800 0.006 0.000 2.404 17 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 17 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 17 G C 1.545 176.446 174.900 0.002 0.000 1.174 17 G CA 0.991 46.094 45.100 0.004 0.000 0.780 17 G HN 0.439 nan 8.290 nan 0.000 0.537 18 L N -0.285 120.938 121.223 -0.001 0.000 2.083 18 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 18 L C 3.074 179.941 176.870 -0.004 0.000 1.083 18 L CA 0.958 55.796 54.840 -0.003 0.000 0.752 18 L CB -0.369 41.686 42.059 -0.006 0.000 0.899 18 L HN 0.228 nan 8.230 nan 0.000 0.433 19 M N -0.514 119.085 119.600 -0.003 0.000 2.086 19 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 19 M C 2.549 178.847 176.300 -0.004 0.000 1.067 19 M CA 2.026 57.323 55.300 -0.004 0.000 1.116 19 M CB -0.462 32.138 32.600 -0.000 0.000 1.348 19 M HN 0.334 nan 8.290 nan 0.000 0.407 20 A N -0.433 122.388 122.820 0.002 0.000 1.902 20 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 20 A C 2.247 179.833 177.584 0.002 0.000 1.181 20 A CA 2.206 54.245 52.037 0.004 0.000 0.623 20 A CB -0.870 18.135 19.000 0.009 0.000 0.818 20 A HN 0.465 nan 8.150 nan 0.000 0.443 21 S N -0.791 114.910 115.700 0.001 0.000 2.359 21 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 21 S C 2.095 176.693 174.600 -0.003 0.000 1.035 21 S CA 1.577 59.777 58.200 0.000 0.000 1.018 21 S CB -0.350 62.849 63.200 -0.001 0.000 0.876 21 S HN 0.678 nan 8.310 nan 0.000 0.448 22 R N 1.185 121.682 120.500 -0.006 0.000 2.092 22 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 22 R C 2.324 178.617 176.300 -0.012 0.000 1.119 22 R CA 1.153 57.248 56.100 -0.009 0.000 0.970 22 R CB -0.436 29.856 30.300 -0.012 0.000 0.864 22 R HN 0.375 nan 8.270 nan 0.000 0.440 23 A N 1.036 123.849 122.820 -0.013 0.000 1.877 23 A HA -0.185 4.134 4.320 -0.000 0.000 0.216 23 A C 1.905 179.484 177.584 -0.009 0.000 1.186 23 A CA 1.631 53.657 52.037 -0.019 0.000 0.620 23 A CB -0.423 18.564 19.000 -0.022 0.000 0.822 23 A HN 0.499 nan 8.150 nan 0.000 0.443 24 E N -0.427 119.773 120.200 -0.001 0.000 2.028 24 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 24 E C 2.130 178.732 176.600 0.003 0.000 0.988 24 E CA 1.375 57.778 56.400 0.006 0.000 0.799 24 E CB -0.159 29.546 29.700 0.009 0.000 0.755 24 E HN 0.406 nan 8.360 nan 0.000 0.447 25 K N 0.895 121.295 120.400 0.000 0.000 2.063 25 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 25 K C 1.771 178.370 176.600 -0.002 0.000 1.048 25 K CA 1.117 57.404 56.287 -0.001 0.000 0.928 25 K CB 0.059 32.558 32.500 -0.002 0.000 0.713 25 K HN 0.007 nan 8.250 nan 0.000 0.442 26 E N 0.442 120.638 120.200 -0.006 0.000 2.479 26 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 26 E C -0.500 176.096 176.600 -0.007 0.000 1.049 26 E CA 0.067 56.463 56.400 -0.008 0.000 0.870 26 E CB 0.305 29.997 29.700 -0.013 0.000 0.944 26 E HN 0.281 nan 8.360 nan 0.000 0.492 27 Q N 0.370 120.168 119.800 -0.003 0.000 2.463 27 Q HA -0.190 4.150 4.340 -0.000 0.000 0.299 27 Q C -0.470 175.526 176.000 -0.006 0.000 1.353 27 Q CA 0.269 56.073 55.803 0.002 0.000 0.828 27 Q CB -1.904 26.838 28.738 0.008 0.000 1.157 27 Q HN 0.283 nan 8.270 nan 0.000 0.436 28 L N 0.116 121.326 121.223 -0.023 0.000 2.418 28 L HA 0.226 4.566 4.340 -0.000 0.000 0.265 28 L C 0.852 177.673 176.870 -0.081 0.000 1.143 28 L CA -0.547 54.264 54.840 -0.048 0.000 0.809 28 L CB 0.545 42.568 42.059 -0.059 0.000 1.124 28 L HN 0.032 nan 8.230 nan 0.000 0.456 29 D N 2.327 122.652 120.400 -0.124 0.000 2.688 29 D HA 0.159 4.799 4.640 -0.000 0.000 0.228 29 D C -0.532 175.388 176.300 -0.635 0.000 1.116 29 D CA 0.257 54.099 54.000 -0.263 0.000 1.023 29 D CB 0.342 41.056 40.800 -0.142 0.000 1.100 29 D HN 0.026 nan 8.370 nan 0.000 0.487 30 V N 1.989 121.626 119.914 -0.462 0.000 2.417 30 V HA 0.133 4.253 4.120 -0.000 0.000 0.291 30 V C 0.165 176.083 176.094 -0.293 0.000 1.024 30 V CA -0.598 61.454 62.300 -0.413 0.000 0.861 30 V CB 1.405 33.133 31.823 -0.158 0.000 0.985 30 V HN 0.241 nan 8.190 nan 0.000 0.436 31 Y N 1.914 122.215 120.300 0.003 0.000 2.558 31 Y HA 0.322 4.872 4.550 -0.000 0.000 0.273 31 Y C 1.272 177.170 175.900 -0.003 0.000 1.100 31 Y CA 0.174 58.270 58.100 -0.007 0.000 1.276 31 Y CB 0.378 38.823 38.460 -0.025 0.000 1.196 31 Y HN 0.706 nan 8.280 nan 0.000 0.527 32 S N -0.653 115.124 115.700 0.129 0.000 2.588 32 S HA 0.745 5.215 4.470 -0.000 0.000 0.269 32 S C -1.357 173.273 174.600 0.050 0.000 1.157 32 S CA -0.830 57.417 58.200 0.079 0.000 0.824 32 S CB 1.490 64.735 63.200 0.074 0.000 1.126 32 S HN 0.024 nan 8.310 nan 0.000 0.464 33 I N 1.328 121.923 120.570 0.041 0.000 2.607 33 I HA 0.569 4.739 4.170 -0.000 0.000 0.290 33 I C -1.718 174.420 176.117 0.035 0.000 1.129 33 I CA -0.699 60.624 61.300 0.037 0.000 1.042 33 I CB 2.051 40.068 38.000 0.029 0.000 1.242 33 I HN 0.695 nan 8.210 nan 0.000 0.421 34 L N 6.243 127.490 121.223 0.039 0.000 2.409 34 L HA 0.898 5.238 4.340 -0.000 0.000 0.272 34 L C -0.916 175.979 176.870 0.041 0.000 0.980 34 L CA -0.139 54.723 54.840 0.035 0.000 0.826 34 L CB 1.749 43.828 42.059 0.032 0.000 1.268 34 L HN 0.677 nan 8.230 nan 0.000 0.407 35 A N 3.503 126.345 122.820 0.036 0.000 2.360 35 A HA 0.677 4.997 4.320 -0.000 0.000 0.309 35 A C -0.538 177.067 177.584 0.035 0.000 1.311 35 A CA -0.335 51.726 52.037 0.040 0.000 0.805 35 A CB 0.905 19.924 19.000 0.032 0.000 1.144 35 A HN 0.698 nan 8.150 nan 0.000 0.486 36 S N 1.317 117.042 115.700 0.041 0.000 2.508 36 S HA 0.297 4.767 4.470 -0.000 0.000 0.284 36 S C 0.739 175.360 174.600 0.036 0.000 1.192 36 S CA -0.446 57.773 58.200 0.033 0.000 1.070 36 S CB 0.713 63.930 63.200 0.029 0.000 1.004 36 S HN 0.595 nan 8.310 nan 0.000 0.493 37 E N 2.390 122.606 120.200 0.027 0.000 2.265 37 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 37 E C 1.691 178.309 176.600 0.029 0.000 0.996 37 E CA 1.111 57.526 56.400 0.026 0.000 0.832 37 E CB -0.216 29.495 29.700 0.019 0.000 0.756 37 E HN 0.725 nan 8.360 nan 0.000 0.491 38 S N -0.125 115.592 115.700 0.028 0.000 2.605 38 S HA 0.082 4.552 4.470 -0.000 0.000 0.217 38 S C 0.617 175.239 174.600 0.037 0.000 0.958 38 S CA -0.366 57.850 58.200 0.026 0.000 0.919 38 S CB 0.095 63.305 63.200 0.017 0.000 0.780 38 S HN 0.051 nan 8.310 nan 0.000 0.507 39 L N 2.194 123.450 121.223 0.055 0.000 2.529 39 L HA 0.525 4.865 4.340 -0.000 0.000 0.246 39 L C -0.954 176.001 176.870 0.143 0.000 1.394 39 L CA -0.427 54.467 54.840 0.090 0.000 0.906 39 L CB 0.629 42.734 42.059 0.076 0.000 1.170 39 L HN 0.029 nan 8.230 nan 0.000 0.501 40 K N 1.480 121.955 120.400 0.126 0.000 2.326 40 K HA 0.628 4.948 4.320 -0.000 0.000 0.275 40 K C 1.125 177.797 176.600 0.120 0.000 1.018 40 K CA 0.263 56.608 56.287 0.097 0.000 0.962 40 K CB 0.529 33.064 32.500 0.058 0.000 0.953 40 K HN 0.586 nan 8.250 nan 0.000 0.475 41 G N 1.192 109.984 108.800 -0.014 0.000 2.159 41 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 41 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 41 G C -0.792 173.741 174.900 -0.610 0.000 0.977 41 G CA -0.065 44.880 45.100 -0.259 0.000 0.652 41 G HN 0.526 nan 8.290 nan 0.000 0.531 42 Y N -1.746 118.562 120.300 0.012 0.000 2.534 42 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 42 Y C -0.080 175.830 175.900 0.018 0.000 1.031 42 Y CA -1.129 56.981 58.100 0.017 0.000 1.022 42 Y CB 2.390 40.862 38.460 0.020 0.000 1.292 42 Y HN 0.163 nan 8.280 nan 0.000 0.459 43 V N 3.898 123.917 119.914 0.173 0.000 2.588 43 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 43 V C -0.638 175.530 176.094 0.123 0.000 1.042 43 V CA -0.952 61.415 62.300 0.112 0.000 0.877 43 V CB 1.990 33.851 31.823 0.063 0.000 0.996 43 V HN 0.555 nan 8.190 nan 0.000 0.425 44 L N 4.690 125.970 121.223 0.095 0.000 2.292 44 L HA 0.644 4.984 4.340 -0.000 0.000 0.284 44 L C -0.668 176.249 176.870 0.077 0.000 1.065 44 L CA -0.635 54.255 54.840 0.085 0.000 0.806 44 L CB 1.616 43.707 42.059 0.053 0.000 1.175 44 L HN 0.346 nan 8.230 nan 0.000 0.431 45 V N 2.772 122.746 119.914 0.100 0.000 2.407 45 V HA 0.241 4.361 4.120 -0.000 0.000 0.291 45 V C -0.122 176.030 176.094 0.098 0.000 1.018 45 V CA -0.644 61.710 62.300 0.090 0.000 0.842 45 V CB 1.777 33.658 31.823 0.096 0.000 0.996 45 V HN 0.730 nan 8.190 nan 0.000 0.426 46 E N 3.588 123.824 120.200 0.060 0.000 2.167 46 E HA 0.704 5.054 4.350 -0.000 0.000 0.284 46 E C -0.408 176.187 176.600 -0.009 0.000 1.016 46 E CA -0.172 56.262 56.400 0.057 0.000 0.817 46 E CB 1.282 31.033 29.700 0.086 0.000 1.080 46 E HN 0.892 nan 8.360 nan 0.000 0.397 47 A N 3.855 126.662 122.820 -0.023 0.000 2.594 47 A HA 0.262 4.582 4.320 -0.000 0.000 0.291 47 A C 0.184 177.717 177.584 -0.085 0.000 1.105 47 A CA -0.651 51.257 52.037 -0.215 0.000 0.694 47 A CB 1.524 20.478 19.000 -0.076 0.000 1.291 47 A HN 0.676 nan 8.150 nan 0.000 0.410 48 E N 0.052 120.162 120.200 -0.150 0.000 2.107 48 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 48 E C 0.851 177.600 176.600 0.248 0.000 0.982 48 E CA 2.122 58.589 56.400 0.111 0.000 0.809 48 E CB 0.085 29.868 29.700 0.139 0.000 0.756 48 E HN 0.929 nan 8.360 nan 0.000 0.459 49 T N -3.792 110.864 114.554 0.169 0.000 2.864 49 T HA 0.339 4.689 4.350 -0.000 0.000 0.299 49 T C 0.551 175.338 174.700 0.145 0.000 1.166 49 T CA -0.598 61.617 62.100 0.191 0.000 1.007 49 T CB 1.410 70.337 68.868 0.099 0.000 1.219 49 T HN -0.032 nan 8.240 nan 0.000 0.506 50 K N 0.533 120.975 120.400 0.069 0.000 2.097 50 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 50 K C 2.275 178.723 176.600 -0.254 0.000 1.049 50 K CA 1.692 57.758 56.287 -0.367 0.000 0.933 50 K CB -1.026 31.231 32.500 -0.405 0.000 0.717 50 K HN 0.784 nan 8.250 nan 0.000 0.442 51 G N 1.181 109.915 108.800 -0.111 0.000 2.442 51 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 51 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 51 G C 1.064 175.915 174.900 -0.082 0.000 1.141 51 G CA 1.159 46.209 45.100 -0.084 0.000 0.763 51 G HN 0.377 nan 8.290 nan 0.000 0.554 52 D N 0.209 120.567 120.400 -0.070 0.000 2.117 52 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 52 D C 2.735 178.983 176.300 -0.088 0.000 0.987 52 D CA 1.184 55.141 54.000 -0.072 0.000 0.829 52 D CB -0.062 40.690 40.800 -0.080 0.000 0.961 52 D HN 0.258 nan 8.370 nan 0.000 0.460 53 V N 1.861 121.703 119.914 -0.121 0.000 2.453 53 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 53 V C 2.399 178.419 176.094 -0.125 0.000 1.048 53 V CA 1.286 63.509 62.300 -0.127 0.000 1.049 53 V CB -0.347 31.353 31.823 -0.205 0.000 0.672 53 V HN 0.090 nan 8.190 nan 0.000 0.457 54 E N 0.286 120.399 120.200 -0.146 0.000 2.051 54 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 54 E C 2.234 178.790 176.600 -0.073 0.000 0.991 54 E CA 1.564 57.898 56.400 -0.110 0.000 0.799 54 E CB -0.142 29.493 29.700 -0.108 0.000 0.748 54 E HN 0.634 nan 8.360 nan 0.000 0.449 55 E N 0.963 121.124 120.200 -0.066 0.000 2.150 55 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 55 E C 2.022 178.596 176.600 -0.043 0.000 0.985 55 E CA 0.317 56.688 56.400 -0.048 0.000 0.814 55 E CB -0.255 29.420 29.700 -0.042 0.000 0.752 55 E HN 0.119 nan 8.360 nan 0.000 0.466 56 L N 0.746 121.939 121.223 -0.050 0.000 2.046 56 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 56 L C 2.120 178.970 176.870 -0.033 0.000 1.077 56 L CA 1.899 56.714 54.840 -0.040 0.000 0.747 56 L CB -0.395 41.639 42.059 -0.042 0.000 0.896 56 L HN 0.461 nan 8.230 nan 0.000 0.432 57 I N -3.331 117.216 120.570 -0.038 0.000 3.793 57 I HA 0.078 4.248 4.170 -0.000 0.000 0.315 57 I C 0.984 177.083 176.117 -0.031 0.000 1.275 57 I CA -0.235 61.046 61.300 -0.032 0.000 1.214 57 I CB -0.548 37.432 38.000 -0.033 0.000 1.018 57 I HN 0.022 nan 8.210 nan 0.000 0.439 58 K N 2.882 123.263 120.400 -0.033 0.000 2.405 58 K HA 0.117 4.437 4.320 -0.000 0.000 0.276 58 K C 1.240 177.826 176.600 -0.023 0.000 1.099 58 K CA 1.164 57.434 56.287 -0.029 0.000 1.120 58 K CB -0.182 32.301 32.500 -0.029 0.000 0.877 58 K HN 0.582 nan 8.250 nan 0.000 0.472 59 G N 3.878 112.665 108.800 -0.022 0.000 2.184 59 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 59 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 59 G C 0.127 175.016 174.900 -0.018 0.000 0.975 59 G CA 0.398 45.487 45.100 -0.018 0.000 0.642 59 G HN 0.652 nan 8.290 nan 0.000 0.536 60 M N 1.860 121.448 119.600 -0.019 0.000 2.217 60 M HA 0.438 4.918 4.480 -0.000 0.000 0.352 60 M C -1.813 174.476 176.300 -0.019 0.000 1.376 60 M CA -1.490 53.799 55.300 -0.018 0.000 1.107 60 M CB 0.601 33.189 32.600 -0.019 0.000 1.723 60 M HN -0.021 nan 8.290 nan 0.000 0.461 61 P HA 0.172 nan 4.420 nan 0.000 0.269 61 P C -0.852 176.434 177.300 -0.023 0.000 1.215 61 P CA 0.183 63.272 63.100 -0.019 0.000 0.780 61 P CB 0.494 32.185 31.700 -0.016 0.000 0.898 62 R N -1.852 118.632 120.500 -0.026 0.000 3.963 62 R HA -0.110 4.230 4.340 -0.000 0.000 0.394 62 R C -0.727 175.548 176.300 -0.042 0.000 1.131 62 R CA 0.247 56.328 56.100 -0.033 0.000 1.059 62 R CB -2.632 27.650 30.300 -0.030 0.000 1.614 62 R HN 0.248 nan 8.270 nan 0.000 0.546 63 V N 0.764 120.656 119.914 -0.037 0.000 2.398 63 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 63 V C 1.066 177.136 176.094 -0.040 0.000 1.026 63 V CA -0.515 61.761 62.300 -0.041 0.000 0.868 63 V CB 1.798 33.603 31.823 -0.030 0.000 0.982 63 V HN 0.090 nan 8.190 nan 0.000 0.443 64 R N 2.994 123.464 120.500 -0.049 0.000 2.156 64 R HA 0.450 4.790 4.340 -0.000 0.000 0.207 64 R C 0.647 176.935 176.300 -0.020 0.000 1.040 64 R CA 1.134 57.211 56.100 -0.038 0.000 1.013 64 R CB 0.247 30.517 30.300 -0.051 0.000 0.931 64 R HN 1.029 nan 8.270 nan 0.000 0.465 65 G N -1.138 107.654 108.800 -0.014 0.000 2.352 65 G HA2 0.125 4.085 3.960 -0.000 0.000 0.283 65 G HA3 0.125 4.085 3.960 -0.000 0.000 0.283 65 G C -1.505 173.408 174.900 0.021 0.000 1.308 65 G CA -0.624 44.475 45.100 -0.003 0.000 0.892 65 G HN 0.017 nan 8.290 nan 0.000 0.504 66 I N 0.638 121.218 120.570 0.016 0.000 2.377 66 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 66 I C 0.618 176.785 176.117 0.083 0.000 0.987 66 I CA -1.116 60.208 61.300 0.040 0.000 1.185 66 I CB 1.842 39.811 38.000 -0.051 0.000 1.341 66 I HN 0.291 nan 8.210 nan 0.000 0.455 67 V N 7.652 127.652 119.914 0.143 0.000 2.655 67 V HA 0.069 4.189 4.120 -0.000 0.000 0.300 67 V C -1.914 174.262 176.094 0.136 0.000 1.044 67 V CA -0.945 61.435 62.300 0.134 0.000 1.095 67 V CB 0.166 32.060 31.823 0.118 0.000 0.952 67 V HN 0.603 nan 8.190 nan 0.000 0.485 68 P HA 0.435 nan 4.420 nan 0.000 0.271 68 P C 0.179 177.555 177.300 0.127 0.000 1.216 68 P CA 0.924 64.088 63.100 0.107 0.000 0.776 68 P CB 0.568 32.307 31.700 0.066 0.000 0.881 69 G N 1.387 110.294 108.800 0.179 0.000 2.692 69 G HA2 0.012 3.972 3.960 -0.000 0.000 0.686 69 G HA3 0.012 3.972 3.960 -0.000 0.000 0.686 69 G C -0.205 174.736 174.900 0.069 0.000 1.243 69 G CA -0.458 44.715 45.100 0.122 0.000 0.782 69 G HN 0.737 nan 8.290 nan 0.000 0.625 70 T N -0.493 114.000 114.554 -0.101 0.000 2.828 70 T HA 0.673 5.023 4.350 -0.000 0.000 0.290 70 T C 0.652 175.235 174.700 -0.196 0.000 1.019 70 T CA -0.673 61.207 62.100 -0.366 0.000 1.031 70 T CB 1.232 69.873 68.868 -0.379 0.000 1.001 70 T HN 0.882 nan 8.240 nan 0.000 0.531 71 I N 1.267 121.707 120.570 -0.216 0.000 2.377 71 I HA 0.483 4.653 4.170 -0.000 0.000 0.293 71 I C 0.788 176.844 176.117 -0.103 0.000 0.987 71 I CA -1.214 60.015 61.300 -0.119 0.000 1.185 71 I CB 0.637 38.582 38.000 -0.092 0.000 1.341 71 I HN 0.966 nan 8.210 nan 0.000 0.455 72 A N 5.028 127.807 122.820 -0.070 0.000 2.425 72 A HA 0.241 4.561 4.320 -0.000 0.000 0.249 72 A C 1.215 178.775 177.584 -0.041 0.000 1.084 72 A CA -0.251 51.756 52.037 -0.051 0.000 0.781 72 A CB 0.251 19.228 19.000 -0.037 0.000 1.019 72 A HN 0.741 nan 8.150 nan 0.000 0.490 73 I N 0.965 121.516 120.570 -0.032 0.000 2.335 73 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 73 I C 2.260 178.364 176.117 -0.020 0.000 1.129 73 I CA 2.206 63.492 61.300 -0.024 0.000 1.402 73 I CB -0.202 37.787 38.000 -0.018 0.000 1.069 73 I HN 0.786 nan 8.210 nan 0.000 0.424 74 E N 0.244 120.432 120.200 -0.020 0.000 2.204 74 E HA -0.255 4.094 4.350 -0.000 0.000 0.195 74 E C 1.723 178.311 176.600 -0.019 0.000 0.990 74 E CA 1.384 57.774 56.400 -0.017 0.000 0.821 74 E CB -0.746 28.945 29.700 -0.015 0.000 0.750 74 E HN 0.662 nan 8.360 nan 0.000 0.477 75 E N 0.253 120.439 120.200 -0.024 0.000 2.427 75 E HA 0.069 4.419 4.350 -0.000 0.000 0.196 75 E C 1.967 178.552 176.600 -0.024 0.000 1.028 75 E CA 0.216 56.600 56.400 -0.027 0.000 0.864 75 E CB 0.080 29.759 29.700 -0.035 0.000 0.813 75 E HN 0.315 nan 8.360 nan 0.000 0.514 76 I N 0.539 121.097 120.570 -0.021 0.000 2.927 76 I HA -0.109 4.061 4.170 -0.000 0.000 0.268 76 I C 1.909 178.020 176.117 -0.009 0.000 1.153 76 I CA 0.348 61.639 61.300 -0.015 0.000 1.459 76 I CB 0.054 38.045 38.000 -0.014 0.000 1.149 76 I HN 0.016 nan 8.210 nan 0.000 0.443 77 E N 1.487 121.682 120.200 -0.010 0.000 2.086 77 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 77 E C -0.716 175.881 176.600 -0.005 0.000 1.012 77 E CA 1.541 57.937 56.400 -0.007 0.000 0.812 77 E CB -1.195 28.500 29.700 -0.008 0.000 0.743 77 E HN 0.440 nan 8.360 nan 0.000 0.453 78 P HA -0.138 nan 4.420 nan 0.000 0.219 78 P C 1.130 178.429 177.300 -0.002 0.000 1.146 78 P CA 1.037 64.135 63.100 -0.004 0.000 0.808 78 P CB -0.010 31.686 31.700 -0.006 0.000 0.779 79 L N -2.114 119.109 121.223 -0.001 0.000 2.376 79 L HA -0.092 4.248 4.340 -0.000 0.000 0.219 79 L C 1.886 178.759 176.870 0.005 0.000 1.133 79 L CA 0.508 55.350 54.840 0.003 0.000 0.816 79 L CB -0.699 41.363 42.059 0.004 0.000 0.933 79 L HN -0.012 nan 8.230 nan 0.000 0.449 80 L N -0.711 120.513 121.223 0.003 0.000 2.156 80 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 80 L C 0.964 177.836 176.870 0.003 0.000 1.095 80 L CA 1.504 56.346 54.840 0.004 0.000 0.770 80 L CB -0.661 41.400 42.059 0.002 0.000 0.914 80 L HN 0.112 nan 8.230 nan 0.000 0.439 81 T N 0.676 115.231 114.554 0.002 0.000 3.154 81 T HA 0.391 4.741 4.350 -0.000 0.000 0.381 81 T C -1.888 172.814 174.700 0.003 0.000 1.368 81 T CA -1.216 60.885 62.100 0.002 0.000 1.155 81 T CB 0.801 69.670 68.868 0.001 0.000 1.120 81 T HN -0.026 nan 8.240 nan 0.000 0.570 82 P HA 0.000 nan 4.420 nan 0.000 0.216 82 P CA 0.000 63.103 63.100 0.005 0.000 0.800 82 P CB 0.000 31.704 31.700 0.007 0.000 0.726