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 3ms1_1_U DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.293 176.300 -0.011 0.000 0.893 2 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 3 V N 1.684 121.590 119.914 -0.013 0.000 1.829 3 V HA -0.417 3.703 4.120 0.000 0.000 0.077 3 V C 1.876 177.970 176.094 0.001 0.000 0.722 3 V CA 2.317 64.614 62.300 -0.004 0.000 1.573 3 V CB -1.614 30.211 31.823 0.003 0.000 1.665 3 V HN 0.927 nan 8.190 nan 0.000 0.866 4 K N 2.216 122.608 120.400 -0.014 0.000 2.442 4 K HA -0.072 4.248 4.320 0.000 0.000 0.198 4 K C 0.988 177.526 176.600 -0.104 0.000 1.044 4 K CA 1.554 57.837 56.287 -0.008 0.000 0.948 4 K CB -0.463 32.025 32.500 -0.020 0.000 0.762 4 K HN 0.845 nan 8.250 nan 0.000 0.472 5 M N 1.015 120.528 119.600 -0.145 0.000 2.245 5 M HA 0.121 4.601 4.480 0.000 0.000 0.312 5 M C -0.096 176.106 176.300 -0.162 0.000 1.070 5 M CA 0.366 55.504 55.300 -0.271 0.000 1.162 5 M CB -0.145 32.376 32.600 -0.131 0.000 1.448 5 M HN 0.281 nan 8.290 nan 0.000 0.446 6 H N -0.013 119.064 119.070 0.012 0.000 3.870 6 H HA 0.581 5.137 4.556 0.000 0.000 0.354 6 H C 0.406 175.730 175.328 -0.008 0.000 1.614 6 H CA -0.537 55.530 56.048 0.031 0.000 1.119 6 H CB -0.593 29.125 29.762 -0.073 0.000 1.548 6 H HN 0.334 nan 8.280 nan 0.000 0.751 7 V N 0.517 120.554 119.914 0.205 0.000 2.270 7 V HA -0.122 3.998 4.120 0.000 0.000 0.196 7 V C 0.768 176.908 176.094 0.076 0.000 0.926 7 V CA 2.028 64.375 62.300 0.078 0.000 1.068 7 V CB -0.980 30.834 31.823 -0.014 0.000 0.681 7 V HN 0.868 nan 8.190 nan 0.000 0.475 8 K N 1.359 121.761 120.400 0.004 0.000 2.399 8 K HA 0.443 4.763 4.320 0.000 0.000 0.247 8 K C -0.002 176.615 176.600 0.028 0.000 1.036 8 K CA -0.613 55.679 56.287 0.008 0.000 0.977 8 K CB 0.397 32.883 32.500 -0.022 0.000 1.272 8 K HN 0.598 nan 8.250 nan 0.000 0.501 9 K N -1.385 119.023 120.400 0.013 0.000 4.224 9 K HA 0.441 4.761 4.320 0.000 0.000 0.287 9 K C 0.061 176.656 176.600 -0.008 0.000 1.001 9 K CA -0.732 55.565 56.287 0.018 0.000 1.773 9 K CB -0.357 32.152 32.500 0.015 0.000 3.230 9 K HN 0.507 nan 8.250 nan 0.000 0.889 10 G N 1.711 110.506 108.800 -0.008 0.000 2.800 10 G HA2 0.495 4.455 3.960 0.000 0.000 0.340 10 G HA3 0.495 4.455 3.960 0.000 0.000 0.340 10 G C -1.364 173.528 174.900 -0.014 0.000 1.089 10 G CA -0.073 45.018 45.100 -0.015 0.000 1.144 10 G HN 0.652 nan 8.290 nan 0.000 0.461 11 D N -0.613 119.777 120.400 -0.017 0.000 3.485 11 D HA 0.236 4.876 4.640 0.000 0.000 0.358 11 D C -0.379 175.912 176.300 -0.015 0.000 1.487 11 D CA -0.526 53.466 54.000 -0.013 0.000 0.922 11 D CB -0.038 40.757 40.800 -0.008 0.000 1.479 11 D HN 0.064 nan 8.370 nan 0.000 0.567 12 T N -0.019 114.529 114.554 -0.011 0.000 2.851 12 T HA 0.579 4.929 4.350 0.000 0.000 0.298 12 T C -0.435 174.257 174.700 -0.012 0.000 0.977 12 T CA -0.206 61.887 62.100 -0.011 0.000 1.126 12 T CB 0.615 69.479 68.868 -0.006 0.000 0.916 12 T HN 0.385 nan 8.240 nan 0.000 0.529 13 V N 3.817 123.723 119.914 -0.014 0.000 2.969 13 V HA 0.437 4.557 4.120 0.000 0.000 0.304 13 V C -0.424 175.664 176.094 -0.009 0.000 1.192 13 V CA -1.029 61.261 62.300 -0.015 0.000 0.962 13 V CB 2.323 34.130 31.823 -0.028 0.000 1.045 13 V HN 0.823 nan 8.190 nan 0.000 0.428 14 L N 4.092 125.313 121.223 -0.003 0.000 2.399 14 L HA 0.824 5.164 4.340 0.000 0.000 0.265 14 L C -0.969 175.906 176.870 0.008 0.000 1.089 14 L CA -0.314 54.530 54.840 0.005 0.000 0.802 14 L CB 1.804 43.868 42.059 0.009 0.000 1.180 14 L HN 0.489 nan 8.230 nan 0.000 0.454 15 V N 3.687 123.613 119.914 0.020 0.000 2.443 15 V HA 0.479 4.599 4.120 0.000 0.000 0.293 15 V C 0.393 176.511 176.094 0.041 0.000 1.021 15 V CA -0.164 62.154 62.300 0.030 0.000 0.848 15 V CB 1.263 33.110 31.823 0.039 0.000 0.998 15 V HN 0.876 nan 8.190 nan 0.000 0.424 16 A N 3.146 125.988 122.820 0.037 0.000 2.708 16 A HA 0.381 4.701 4.320 0.000 0.000 0.293 16 A C 1.595 179.202 177.584 0.038 0.000 1.303 16 A CA 0.434 52.491 52.037 0.034 0.000 0.949 16 A CB -0.100 18.915 19.000 0.025 0.000 1.121 16 A HN 0.886 nan 8.150 nan 0.000 0.542 17 S N -0.315 115.418 115.700 0.054 0.000 2.407 17 S HA 0.338 4.808 4.470 0.000 0.000 0.192 17 S C 1.381 176.010 174.600 0.048 0.000 1.169 17 S CA 1.320 59.555 58.200 0.058 0.000 1.496 17 S CB -0.597 62.655 63.200 0.087 0.000 0.918 17 S HN 1.004 nan 8.310 nan 0.000 0.388 18 G N 0.282 109.122 108.800 0.066 0.000 3.125 18 G HA2 0.236 4.196 3.960 0.000 0.000 0.136 18 G HA3 0.236 4.196 3.960 0.000 0.000 0.136 18 G C 0.768 175.670 174.900 0.002 0.000 1.411 18 G CA -0.089 45.030 45.100 0.031 0.000 1.130 18 G HN 0.388 nan 8.290 nan 0.000 0.701 19 K N -0.333 120.062 120.400 -0.009 0.000 2.360 19 K HA 0.001 4.321 4.320 0.000 0.000 0.201 19 K C -0.008 176.314 176.600 -0.463 0.000 1.046 19 K CA 1.079 57.240 56.287 -0.209 0.000 0.940 19 K CB -0.119 32.256 32.500 -0.209 0.000 0.748 19 K HN 0.444 nan 8.250 nan 0.000 0.465 20 Y N 1.091 121.394 120.300 0.004 0.000 2.577 20 Y HA 0.125 4.675 4.550 0.000 0.000 0.307 20 Y C -0.427 175.475 175.900 0.003 0.000 0.940 20 Y CA -1.151 56.951 58.100 0.004 0.000 1.132 20 Y CB 0.141 38.604 38.460 0.004 0.000 1.184 20 Y HN -0.105 nan 8.280 nan 0.000 0.611 21 K N -0.862 119.586 120.400 0.079 0.000 2.380 21 K HA 0.459 4.779 4.320 0.000 0.000 0.267 21 K C 1.344 177.975 176.600 0.051 0.000 0.990 21 K CA 0.593 56.914 56.287 0.056 0.000 0.946 21 K CB 0.549 33.063 32.500 0.023 0.000 0.937 21 K HN 0.421 nan 8.250 nan 0.000 0.491 22 G N 0.970 109.795 108.800 0.041 0.000 2.451 22 G HA2 -0.365 3.595 3.960 0.000 0.000 0.253 22 G HA3 -0.365 3.595 3.960 0.000 0.000 0.253 22 G C 0.359 175.282 174.900 0.038 0.000 1.033 22 G CA 0.578 45.698 45.100 0.032 0.000 0.633 22 G HN 0.703 nan 8.290 nan 0.000 0.537 23 R N -0.154 120.381 120.500 0.058 0.000 2.873 23 R HA 0.397 4.737 4.340 0.000 0.000 0.267 23 R C -0.001 176.321 176.300 0.037 0.000 1.009 23 R CA 0.865 57.001 56.100 0.060 0.000 1.152 23 R CB 0.453 30.815 30.300 0.104 0.000 1.047 23 R HN 0.271 nan 8.270 nan 0.000 0.470 24 V N -0.705 119.225 119.914 0.026 0.000 3.049 24 V HA 0.770 4.890 4.120 0.000 0.000 0.309 24 V C 0.073 176.169 176.094 0.003 0.000 1.148 24 V CA -0.592 61.715 62.300 0.011 0.000 0.990 24 V CB 2.320 34.149 31.823 0.010 0.000 1.039 24 V HN 1.037 nan 8.190 nan 0.000 0.430 25 G N 1.525 110.321 108.800 -0.007 0.000 2.387 25 G HA2 0.427 4.387 3.960 0.000 0.000 0.294 25 G HA3 0.427 4.387 3.960 0.000 0.000 0.294 25 G C -1.813 173.076 174.900 -0.020 0.000 1.509 25 G CA -0.885 44.206 45.100 -0.014 0.000 0.806 25 G HN 0.701 nan 8.290 nan 0.000 0.546 26 K N 0.338 120.726 120.400 -0.020 0.000 2.322 26 K HA 0.453 4.773 4.320 0.000 0.000 0.283 26 K C 0.691 177.273 176.600 -0.031 0.000 1.042 26 K CA -0.507 55.767 56.287 -0.022 0.000 0.958 26 K CB 0.908 33.398 32.500 -0.018 0.000 0.984 26 K HN 0.691 nan 8.250 nan 0.000 0.473 27 V N 3.208 123.101 119.914 -0.034 0.000 2.387 27 V HA 0.106 4.226 4.120 0.000 0.000 0.260 27 V C 0.956 177.027 176.094 -0.038 0.000 1.054 27 V CA -0.265 62.009 62.300 -0.043 0.000 0.967 27 V CB 0.317 32.109 31.823 -0.052 0.000 1.036 27 V HN 0.917 nan 8.190 nan 0.000 0.481 28 K N 2.260 122.637 120.400 -0.039 0.000 2.296 28 K HA 0.173 4.493 4.320 0.000 0.000 0.200 28 K C 0.533 177.114 176.600 -0.033 0.000 1.048 28 K CA 0.641 56.908 56.287 -0.033 0.000 0.966 28 K CB 0.406 32.886 32.500 -0.033 0.000 0.754 28 K HN 0.649 nan 8.250 nan 0.000 0.466 29 E N 0.117 120.294 120.200 -0.040 0.000 2.392 29 E HA 0.356 4.706 4.350 0.000 0.000 0.279 29 E C -2.044 174.529 176.600 -0.045 0.000 0.964 29 E CA -0.952 55.426 56.400 -0.037 0.000 0.777 29 E CB 2.545 32.223 29.700 -0.037 0.000 1.249 29 E HN -0.037 nan 8.360 nan 0.000 0.449 30 V N 4.250 124.144 119.914 -0.034 0.000 2.555 30 V HA 0.280 4.400 4.120 0.000 0.000 0.283 30 V C -0.679 175.410 176.094 -0.008 0.000 1.020 30 V CA -0.712 61.568 62.300 -0.033 0.000 0.883 30 V CB 0.862 32.685 31.823 0.001 0.000 1.030 30 V HN 0.641 nan 8.190 nan 0.000 0.448 31 L N 4.355 125.565 121.223 -0.022 0.000 2.268 31 L HA 0.575 4.915 4.340 0.000 0.000 0.289 31 L C -1.426 175.456 176.870 0.019 0.000 1.064 31 L CA -1.325 53.512 54.840 -0.005 0.000 0.824 31 L CB 0.887 42.938 42.059 -0.013 0.000 1.202 31 L HN 0.275 nan 8.230 nan 0.000 0.433 32 P HA -0.066 nan 4.420 nan 0.000 0.220 32 P C 1.054 178.402 177.300 0.079 0.000 1.152 32 P CA 1.077 64.211 63.100 0.057 0.000 0.812 32 P CB 0.368 32.037 31.700 -0.051 0.000 0.792 33 K N 0.821 121.249 120.400 0.046 0.000 2.020 33 K HA -0.144 4.176 4.320 0.000 0.000 0.212 33 K C 1.996 178.641 176.600 0.075 0.000 1.050 33 K CA 1.658 57.975 56.287 0.049 0.000 0.929 33 K CB -0.283 32.232 32.500 0.026 0.000 0.714 33 K HN 0.193 nan 8.250 nan 0.000 0.443 34 K N -0.372 120.066 120.400 0.065 0.000 2.444 34 K HA -0.021 4.299 4.320 0.000 0.000 0.193 34 K C -0.542 176.131 176.600 0.122 0.000 1.024 34 K CA -0.098 56.233 56.287 0.073 0.000 1.077 34 K CB 0.037 32.562 32.500 0.041 0.000 0.833 34 K HN 0.158 nan 8.250 nan 0.000 0.517 35 Y N 0.444 120.725 120.300 -0.033 0.000 3.001 35 Y HA -0.367 4.183 4.550 0.000 0.000 0.187 35 Y C -0.798 174.954 175.900 -0.247 0.000 1.462 35 Y CA 0.212 58.260 58.100 -0.087 0.000 0.936 35 Y CB -1.107 37.283 38.460 -0.116 0.000 1.337 35 Y HN 0.212 nan 8.280 nan 0.000 0.428 36 A N 1.243 123.927 122.820 -0.225 0.000 2.604 36 A HA 0.832 5.152 4.320 0.000 0.000 0.295 36 A C -0.882 176.589 177.584 -0.189 0.000 1.067 36 A CA -0.337 51.571 52.037 -0.217 0.000 0.683 36 A CB 1.166 20.116 19.000 -0.083 0.000 1.281 36 A HN 1.410 nan 8.150 nan 0.000 0.407 37 V N -0.818 118.990 119.914 -0.176 0.000 3.001 37 V HA 0.845 4.965 4.120 0.000 0.000 0.314 37 V C -0.593 175.443 176.094 -0.095 0.000 1.099 37 V CA -0.935 61.281 62.300 -0.141 0.000 0.989 37 V CB 1.702 33.420 31.823 -0.175 0.000 1.040 37 V HN 0.766 nan 8.190 nan 0.000 0.434 38 I N 2.862 123.384 120.570 -0.079 0.000 2.336 38 I HA 0.575 4.745 4.170 0.000 0.000 0.292 38 I C 0.250 176.323 176.117 -0.073 0.000 0.991 38 I CA -0.413 60.844 61.300 -0.072 0.000 1.227 38 I CB 1.486 39.450 38.000 -0.060 0.000 1.366 38 I HN 0.587 nan 8.210 nan 0.000 0.466 39 V N 4.848 124.712 119.914 -0.084 0.000 6.522 39 V HA 0.392 4.512 4.120 0.000 0.000 0.165 39 V C 0.561 176.602 176.094 -0.088 0.000 1.400 39 V CA -0.274 61.979 62.300 -0.079 0.000 1.067 39 V CB 0.481 32.256 31.823 -0.079 0.000 2.145 39 V HN 0.687 nan 8.190 nan 0.000 0.311 40 E N -0.205 119.930 120.200 -0.108 0.000 2.712 40 E HA 0.240 4.590 4.350 0.000 0.000 0.221 40 E C 1.045 177.527 176.600 -0.198 0.000 0.943 40 E CA 0.718 57.050 56.400 -0.114 0.000 1.259 40 E CB 0.894 30.556 29.700 -0.063 0.000 1.167 40 E HN 0.614 nan 8.360 nan 0.000 0.569 41 G N 1.335 109.959 108.800 -0.293 0.000 2.670 41 G HA2 -0.043 3.917 3.960 0.000 0.000 0.215 41 G HA3 -0.043 3.917 3.960 0.000 0.000 0.215 41 G C 0.592 174.674 174.900 -1.364 0.000 1.359 41 G CA 0.060 44.775 45.100 -0.642 0.000 0.897 41 G HN 0.061 nan 8.290 nan 0.000 0.552 42 V N 2.727 122.037 119.914 -1.007 0.000 2.442 42 V HA 0.106 4.226 4.120 0.000 0.000 0.272 42 V C -0.735 175.146 176.094 -0.355 0.000 0.989 42 V CA 0.228 62.120 62.300 -0.679 0.000 1.123 42 V CB -0.596 31.112 31.823 -0.190 0.000 1.008 42 V HN 0.371 nan 8.190 nan 0.000 0.469 43 N N 5.708 124.256 118.700 -0.255 0.000 2.540 43 N HA 0.494 5.234 4.740 0.000 0.000 0.275 43 N C -0.975 174.550 175.510 0.024 0.000 1.053 43 N CA -0.543 52.456 53.050 -0.086 0.000 0.876 43 N CB 2.001 40.439 38.487 -0.081 0.000 1.284 43 N HN 0.299 nan 8.380 nan 0.000 0.518 44 I N 0.923 121.504 120.570 0.017 0.000 2.607 44 I HA 0.411 4.581 4.170 0.000 0.000 0.305 44 I C 0.526 176.651 176.117 0.013 0.000 0.995 44 I CA -1.088 60.234 61.300 0.037 0.000 1.148 44 I CB 1.629 39.648 38.000 0.031 0.000 1.323 44 I HN 0.038 nan 8.210 nan 0.000 0.461 45 V N 4.399 124.327 119.914 0.023 0.000 2.427 45 V HA 0.165 4.285 4.120 0.000 0.000 0.268 45 V C 0.520 176.544 176.094 -0.117 0.000 1.046 45 V CA -0.623 61.677 62.300 0.000 0.000 0.970 45 V CB 0.523 32.405 31.823 0.098 0.000 1.001 45 V HN 0.644 nan 8.190 nan 0.000 0.476 46 K N 4.690 124.975 120.400 -0.193 0.000 2.248 46 K HA 0.332 4.652 4.320 0.000 0.000 0.281 46 K C 0.786 176.993 176.600 -0.655 0.000 1.054 46 K CA -0.555 55.558 56.287 -0.291 0.000 0.903 46 K CB 0.844 33.234 32.500 -0.182 0.000 1.077 46 K HN 0.615 nan 8.250 nan 0.000 0.474 47 K N 2.340 122.295 120.400 -0.740 0.000 2.186 47 K HA 0.050 4.370 4.320 0.000 0.000 0.202 47 K C 0.678 176.950 176.600 -0.546 0.000 1.052 47 K CA 0.317 55.882 56.287 -1.204 0.000 0.965 47 K CB 0.001 32.185 32.500 -0.527 0.000 0.746 47 K HN 0.603 nan 8.250 nan 0.000 0.457 48 A N 1.544 124.192 122.820 -0.286 0.000 2.587 48 A HA 0.003 4.323 4.320 0.000 0.000 0.233 48 A C 1.509 179.046 177.584 -0.079 0.000 1.049 48 A CA -0.133 51.828 52.037 -0.126 0.000 0.754 48 A CB 0.192 19.137 19.000 -0.093 0.000 0.977 48 A HN 0.012 nan 8.150 nan 0.000 0.509 49 V N 2.004 121.911 119.914 -0.011 0.000 2.244 49 V HA 0.043 4.163 4.120 0.000 0.000 0.244 49 V C 1.157 177.258 176.094 0.012 0.000 1.042 49 V CA 2.348 64.663 62.300 0.025 0.000 1.006 49 V CB -0.839 31.010 31.823 0.043 0.000 0.641 49 V HN 1.081 nan 8.190 nan 0.000 0.446 50 R N -2.882 117.621 120.500 0.005 0.000 3.466 50 R HA 0.192 4.532 4.340 0.000 0.000 0.262 50 R C -0.275 176.027 176.300 0.003 0.000 0.997 50 R CA 0.345 56.447 56.100 0.002 0.000 0.978 50 R CB 0.655 30.967 30.300 0.020 0.000 1.256 50 R HN -0.203 nan 8.270 nan 0.000 0.536 51 V N 1.353 121.265 119.914 -0.003 0.000 2.548 51 V HA 0.145 4.265 4.120 0.000 0.000 0.249 51 V C 0.292 176.391 176.094 0.009 0.000 1.055 51 V CA 1.976 64.276 62.300 -0.001 0.000 1.065 51 V CB -0.011 31.808 31.823 -0.007 0.000 0.681 51 V HN 0.729 nan 8.190 nan 0.000 0.462 52 S N -0.246 115.463 115.700 0.015 0.000 2.457 52 S HA 0.496 4.966 4.470 0.000 0.000 0.289 52 S C -1.567 173.059 174.600 0.045 0.000 1.163 52 S CA -1.158 57.059 58.200 0.027 0.000 1.078 52 S CB 1.095 64.312 63.200 0.028 0.000 0.987 52 S HN 0.252 nan 8.310 nan 0.000 0.482 53 P HA -0.055 nan 4.420 nan 0.000 0.218 53 P C 0.326 177.665 177.300 0.065 0.000 1.148 53 P CA 0.855 63.982 63.100 0.044 0.000 0.822 53 P CB 0.112 31.830 31.700 0.030 0.000 0.784 54 K N -0.326 120.128 120.400 0.090 0.000 2.414 54 K HA -0.029 4.291 4.320 0.000 0.000 0.272 54 K C -0.623 176.135 176.600 0.264 0.000 0.993 54 K CA -0.168 56.204 56.287 0.141 0.000 0.964 54 K CB -0.352 32.261 32.500 0.188 0.000 0.925 54 K HN -0.039 nan 8.250 nan 0.000 0.487 55 Y N 0.878 121.181 120.300 0.005 0.000 2.852 55 Y HA -0.187 4.364 4.550 0.000 0.000 0.103 55 Y C -1.933 173.972 175.900 0.008 0.000 1.903 55 Y CA -0.216 57.888 58.100 0.006 0.000 1.090 55 Y CB -1.239 37.224 38.460 0.005 0.000 1.730 55 Y HN 0.787 nan 8.280 nan 0.000 0.315 56 P HA -0.211 nan 4.420 nan 0.000 0.213 56 P C 0.422 177.768 177.300 0.077 0.000 1.176 56 P CA 1.646 64.782 63.100 0.060 0.000 0.919 56 P CB 0.212 31.928 31.700 0.027 0.000 0.791 57 Q N -0.782 119.069 119.800 0.085 0.000 2.314 57 Q HA 0.292 4.632 4.340 0.000 0.000 0.258 57 Q C 1.270 177.326 176.000 0.093 0.000 0.954 57 Q CA 0.690 56.543 55.803 0.083 0.000 0.890 57 Q CB 0.918 29.700 28.738 0.075 0.000 1.210 57 Q HN 0.205 nan 8.270 nan 0.000 0.410 58 G N 0.766 109.609 108.800 0.070 0.000 2.907 58 G HA2 0.437 4.397 3.960 0.000 0.000 0.200 58 G HA3 0.437 4.397 3.960 0.000 0.000 0.200 58 G C 0.210 175.134 174.900 0.039 0.000 1.101 58 G CA 0.361 45.489 45.100 0.046 0.000 0.806 58 G HN 0.855 nan 8.290 nan 0.000 0.640 59 G N -1.023 107.811 108.800 0.057 0.000 2.760 59 G HA2 0.081 4.041 3.960 0.000 0.000 0.540 59 G HA3 0.081 4.041 3.960 0.000 0.000 0.540 59 G C -0.585 174.369 174.900 0.090 0.000 1.476 59 G CA -0.592 44.555 45.100 0.078 0.000 0.949 59 G HN 0.376 nan 8.290 nan 0.000 0.633 60 F N 3.535 123.490 119.950 0.009 0.000 2.703 60 F HA 0.289 4.816 4.527 0.000 0.000 0.299 60 F C 1.909 177.714 175.800 0.008 0.000 1.229 60 F CA -0.268 57.737 58.000 0.009 0.000 1.430 60 F CB -0.272 38.734 39.000 0.010 0.000 1.053 60 F HN 0.576 nan 8.300 nan 0.000 0.513 61 I N -0.110 120.512 120.570 0.086 0.000 2.815 61 I HA -0.011 4.159 4.170 0.000 0.000 0.291 61 I C 0.513 176.646 176.117 0.026 0.000 1.209 61 I CA -0.026 61.310 61.300 0.061 0.000 1.431 61 I CB 0.614 38.628 38.000 0.024 0.000 1.351 61 I HN 0.356 nan 8.210 nan 0.000 0.585 62 E N 5.366 125.595 120.200 0.049 0.000 2.462 62 E HA 0.185 4.535 4.350 0.000 0.000 0.255 62 E C -0.290 176.315 176.600 0.009 0.000 1.311 62 E CA -0.887 55.533 56.400 0.033 0.000 1.629 62 E CB -0.004 29.736 29.700 0.066 0.000 1.510 62 E HN 0.762 nan 8.360 nan 0.000 0.438 63 K N 0.475 120.870 120.400 -0.009 0.000 2.156 63 K HA 0.083 4.403 4.320 0.000 0.000 0.242 63 K C -0.409 176.169 176.600 -0.037 0.000 1.033 63 K CA -0.469 55.805 56.287 -0.021 0.000 0.878 63 K CB 0.403 32.887 32.500 -0.026 0.000 1.057 63 K HN -0.106 nan 8.250 nan 0.000 0.505 64 E N 0.176 120.346 120.200 -0.049 0.000 2.324 64 E HA 0.195 4.545 4.350 0.000 0.000 0.271 64 E C -0.677 175.885 176.600 -0.064 0.000 1.028 64 E CA 0.033 56.390 56.400 -0.072 0.000 0.890 64 E CB 1.056 30.711 29.700 -0.075 0.000 1.004 64 E HN 0.606 nan 8.360 nan 0.000 0.431 65 A N 4.992 127.768 122.820 -0.072 0.000 2.310 65 A HA 0.544 4.864 4.320 0.000 0.000 0.299 65 A C -2.193 175.357 177.584 -0.056 0.000 1.147 65 A CA -1.638 50.368 52.037 -0.052 0.000 0.818 65 A CB 0.265 19.244 19.000 -0.035 0.000 1.096 65 A HN 0.414 nan 8.150 nan 0.000 0.495 66 P HA 0.301 nan 4.420 nan 0.000 0.270 66 P C -0.934 176.351 177.300 -0.026 0.000 1.221 66 P CA 0.035 63.113 63.100 -0.037 0.000 0.788 66 P CB 0.330 32.016 31.700 -0.023 0.000 0.904 67 L N 0.878 122.085 121.223 -0.027 0.000 2.493 67 L HA 0.306 4.646 4.340 0.000 0.000 0.265 67 L C -0.662 176.222 176.870 0.023 0.000 0.954 67 L CA -0.742 54.102 54.840 0.006 0.000 0.844 67 L CB 1.261 43.308 42.059 -0.020 0.000 1.302 67 L HN 0.432 nan 8.230 nan 0.000 0.405 68 H N 3.606 122.678 119.070 0.003 0.000 3.125 68 H HA 0.056 4.612 4.556 0.000 0.000 0.310 68 H C 0.740 176.063 175.328 -0.007 0.000 0.980 68 H CA 0.983 57.051 56.048 0.035 0.000 1.422 68 H CB 1.324 31.125 29.762 0.066 0.000 1.432 68 H HN 0.837 nan 8.280 nan 0.000 0.577 69 A N 3.884 126.518 122.820 -0.311 0.000 2.248 69 A HA -0.086 4.234 4.320 0.000 0.000 0.210 69 A C 2.266 179.809 177.584 -0.068 0.000 1.174 69 A CA 1.100 52.924 52.037 -0.355 0.000 0.750 69 A CB -0.137 18.293 19.000 -0.951 0.000 0.780 69 A HN 0.656 nan 8.150 nan 0.000 0.478 70 S N -0.727 115.174 115.700 0.336 0.000 2.475 70 S HA 0.027 4.497 4.470 0.000 0.000 0.224 70 S C 1.746 176.455 174.600 0.181 0.000 1.042 70 S CA 0.700 59.103 58.200 0.337 0.000 0.935 70 S CB -0.150 63.339 63.200 0.482 0.000 0.801 70 S HN 0.603 nan 8.310 nan 0.000 0.509 71 K N 1.298 121.804 120.400 0.177 0.000 2.365 71 K HA 0.055 4.375 4.320 0.000 0.000 0.199 71 K C 0.540 177.171 176.600 0.051 0.000 1.045 71 K CA 0.592 56.931 56.287 0.086 0.000 0.962 71 K CB 0.046 32.593 32.500 0.078 0.000 0.759 71 K HN 0.451 nan 8.250 nan 0.000 0.469 72 V N -0.138 119.796 119.914 0.033 0.000 2.509 72 V HA 0.406 4.526 4.120 0.000 0.000 0.284 72 V C -0.364 175.727 176.094 -0.004 0.000 1.047 72 V CA -0.960 61.339 62.300 -0.001 0.000 0.952 72 V CB 1.281 33.081 31.823 -0.039 0.000 0.988 72 V HN 0.056 nan 8.190 nan 0.000 0.469 73 R N 4.469 124.968 120.500 -0.002 0.000 2.628 73 R HA 0.573 4.913 4.340 0.000 0.000 0.288 73 R C -2.732 173.566 176.300 -0.003 0.000 0.980 73 R CA -1.911 54.190 56.100 0.002 0.000 0.891 73 R CB 2.729 33.037 30.300 0.012 0.000 1.188 73 R HN 0.575 nan 8.270 nan 0.000 0.450 74 P HA 0.168 nan 4.420 nan 0.000 0.280 74 P C -0.519 176.781 177.300 0.001 0.000 1.278 74 P CA -0.017 63.082 63.100 -0.003 0.000 0.787 74 P CB 1.105 32.806 31.700 0.001 0.000 1.163 75 I N -2.729 117.842 120.570 0.001 0.000 2.961 75 I HA 0.410 4.580 4.170 0.000 0.000 0.303 75 I C -1.412 174.707 176.117 0.003 0.000 1.505 75 I CA -0.481 60.821 61.300 0.003 0.000 0.964 75 I CB 1.639 39.641 38.000 0.003 0.000 1.348 75 I HN 0.447 nan 8.210 nan 0.000 0.508 76 C N 2.937 122.240 119.300 0.004 0.000 3.213 76 C HA 0.429 4.889 4.460 0.000 0.000 0.378 76 C C -1.672 173.321 174.990 0.004 0.000 2.095 76 C CA -0.335 58.685 59.018 0.004 0.000 1.161 76 C CB 1.389 29.132 27.740 0.005 0.000 2.466 76 C HN 0.705 nan 8.230 nan 0.000 0.426 77 P HA -0.116 nan 4.420 nan 0.000 0.222 77 P C -0.152 177.150 177.300 0.004 0.000 1.157 77 P CA 1.964 65.065 63.100 0.003 0.000 0.905 77 P CB -0.113 31.589 31.700 0.003 0.000 0.792 78 A N -0.895 121.928 122.820 0.004 0.000 2.310 78 A HA 0.386 4.706 4.320 0.000 0.000 0.299 78 A C 0.399 177.986 177.584 0.005 0.000 1.147 78 A CA -0.513 51.527 52.037 0.005 0.000 0.818 78 A CB -0.017 18.986 19.000 0.005 0.000 1.096 78 A HN 0.399 nan 8.150 nan 0.000 0.495 79 C N 1.264 120.567 119.300 0.006 0.000 2.585 79 C HA 0.676 5.136 4.460 0.000 0.000 0.406 79 C C 0.985 175.979 174.990 0.007 0.000 1.312 79 C CA -0.265 58.757 59.018 0.006 0.000 1.924 79 C CB -0.954 26.790 27.740 0.007 0.000 2.578 79 C HN 2.496 nan 8.230 nan 0.000 0.580 80 G N 3.726 112.531 108.800 0.008 0.000 2.905 80 G HA2 -0.080 3.880 3.960 0.000 0.000 0.209 80 G HA3 -0.080 3.880 3.960 0.000 0.000 0.209 80 G C -0.779 174.127 174.900 0.009 0.000 0.658 80 G CA -0.210 44.896 45.100 0.009 0.000 0.826 80 G HN 1.075 nan 8.290 nan 0.000 0.359 81 K N 3.376 123.782 120.400 0.010 0.000 2.523 81 K HA 0.486 4.806 4.320 0.000 0.000 0.257 81 K C -2.309 174.299 176.600 0.013 0.000 0.932 81 K CA -1.918 54.376 56.287 0.011 0.000 0.812 81 K CB 2.797 35.303 32.500 0.010 0.000 1.326 81 K HN 0.282 nan 8.250 nan 0.000 0.433 82 P HA 0.076 nan 4.420 nan 0.000 0.285 82 P C -0.728 176.583 177.300 0.019 0.000 1.282 82 P CA -0.261 62.850 63.100 0.019 0.000 0.778 82 P CB 0.414 32.125 31.700 0.019 0.000 1.222 83 T N 0.470 115.037 114.554 0.022 0.000 2.890 83 T HA 0.405 4.755 4.350 0.000 0.000 0.295 83 T C -0.181 174.532 174.700 0.022 0.000 0.993 83 T CA -0.577 61.536 62.100 0.022 0.000 0.979 83 T CB 0.741 69.624 68.868 0.026 0.000 0.967 83 T HN 0.187 nan 8.240 nan 0.000 0.441 84 R N 1.242 121.754 120.500 0.019 0.000 2.691 84 R HA 0.839 5.179 4.340 0.000 0.000 0.259 84 R C -0.390 175.921 176.300 0.018 0.000 1.048 84 R CA -0.962 55.149 56.100 0.018 0.000 1.086 84 R CB 1.417 31.727 30.300 0.016 0.000 1.166 84 R HN 0.500 nan 8.270 nan 0.000 0.526 85 V N -1.452 118.473 119.914 0.018 0.000 2.789 85 V HA 0.658 4.778 4.120 0.000 0.000 0.311 85 V C -0.859 175.246 176.094 0.018 0.000 1.073 85 V CA -1.015 61.295 62.300 0.018 0.000 0.921 85 V CB 1.954 33.787 31.823 0.017 0.000 1.009 85 V HN 0.807 nan 8.190 nan 0.000 0.426 86 R N 3.473 123.984 120.500 0.019 0.000 2.502 86 R HA 0.462 4.802 4.340 0.000 0.000 0.298 86 R C -0.512 175.803 176.300 0.025 0.000 1.018 86 R CA -0.652 55.462 56.100 0.023 0.000 0.899 86 R CB 1.795 32.111 30.300 0.026 0.000 1.181 86 R HN 1.012 nan 8.270 nan 0.000 0.444 87 K N 4.588 125.001 120.400 0.022 0.000 2.436 87 K HA 0.098 4.418 4.320 0.000 0.000 0.282 87 K C -0.195 176.427 176.600 0.037 0.000 1.044 87 K CA -0.416 55.883 56.287 0.020 0.000 1.028 87 K CB 0.582 33.086 32.500 0.007 0.000 0.919 87 K HN 0.273 nan 8.250 nan 0.000 0.474 88 K N 1.876 122.303 120.400 0.046 0.000 2.244 88 K HA -0.052 4.268 4.320 0.000 0.000 0.242 88 K C 0.669 177.342 176.600 0.122 0.000 1.082 88 K CA -0.208 56.130 56.287 0.085 0.000 0.841 88 K CB -0.098 32.449 32.500 0.079 0.000 1.129 88 K HN 0.651 nan 8.250 nan 0.000 0.516 89 F N 0.902 120.853 119.950 0.001 0.000 2.773 89 F HA -0.039 4.488 4.527 0.000 0.000 0.299 89 F C 1.236 177.037 175.800 0.000 0.000 1.204 89 F CA 0.667 58.667 58.000 0.001 0.000 1.454 89 F CB -0.162 38.838 39.000 0.000 0.000 1.117 89 F HN 0.433 nan 8.300 nan 0.000 0.590 90 L N -5.586 115.641 121.223 0.006 0.000 1.382 90 L HA 0.254 4.594 4.340 0.000 0.000 0.119 90 L C 1.043 177.903 176.870 -0.017 0.000 1.393 90 L CA -0.381 54.433 54.840 -0.042 0.000 1.170 90 L CB -0.225 41.840 42.059 0.010 0.000 2.429 90 L HN -0.373 nan 8.230 nan 0.000 0.470 91 E N 1.749 121.958 120.200 0.015 0.000 3.523 91 E HA 0.256 4.606 4.350 0.000 0.000 0.526 91 E C -0.441 176.165 176.600 0.009 0.000 0.298 91 E CA -0.023 56.383 56.400 0.010 0.000 3.069 91 E CB 0.063 29.774 29.700 0.018 0.000 2.322 91 E HN 0.354 nan 8.360 nan 0.000 0.415 92 N N -0.019 118.689 118.700 0.013 0.000 2.946 92 N HA 0.177 4.917 4.740 0.000 0.000 0.213 92 N C -0.853 174.666 175.510 0.014 0.000 1.440 92 N CA 0.035 53.092 53.050 0.012 0.000 0.745 92 N CB 0.392 38.882 38.487 0.005 0.000 1.471 92 N HN 0.350 nan 8.380 nan 0.000 0.569 93 G N 0.916 109.727 108.800 0.019 0.000 2.547 93 G HA2 0.504 4.464 3.960 0.000 0.000 0.291 93 G HA3 0.504 4.464 3.960 0.000 0.000 0.291 93 G C -0.714 174.197 174.900 0.017 0.000 1.211 93 G CA -0.567 44.544 45.100 0.018 0.000 0.950 93 G HN 0.487 nan 8.290 nan 0.000 0.504 94 K N 0.224 120.634 120.400 0.016 0.000 2.463 94 K HA 0.513 4.833 4.320 0.000 0.000 0.255 94 K C -0.845 175.764 176.600 0.015 0.000 0.942 94 K CA -0.865 55.432 56.287 0.016 0.000 0.814 94 K CB 2.484 34.994 32.500 0.016 0.000 1.122 94 K HN 0.265 nan 8.250 nan 0.000 0.425 95 K N 3.547 123.957 120.400 0.016 0.000 2.110 95 K HA 0.361 4.681 4.320 0.000 0.000 0.263 95 K C 0.745 177.354 176.600 0.014 0.000 0.975 95 K CA -0.853 55.443 56.287 0.014 0.000 0.895 95 K CB 1.203 33.712 32.500 0.015 0.000 1.060 95 K HN 0.664 nan 8.250 nan 0.000 0.448 96 I N -1.178 119.399 120.570 0.012 0.000 2.926 96 I HA 0.075 4.245 4.170 0.000 0.000 0.198 96 I C 1.952 178.076 176.117 0.012 0.000 1.339 96 I CA -0.399 60.908 61.300 0.012 0.000 0.659 96 I CB 0.085 38.091 38.000 0.010 0.000 1.805 96 I HN 0.649 nan 8.210 nan 0.000 0.995 97 R N 0.334 120.841 120.500 0.011 0.000 2.103 97 R HA -0.122 4.218 4.340 0.000 0.000 0.242 97 R C 1.027 177.334 176.300 0.010 0.000 1.142 97 R CA 2.532 58.638 56.100 0.011 0.000 0.960 97 R CB -0.067 30.239 30.300 0.010 0.000 0.858 97 R HN 0.646 nan 8.270 nan 0.000 0.439 98 V N -0.098 119.821 119.914 0.009 0.000 3.861 98 V HA 0.205 4.325 4.120 0.000 0.000 0.454 98 V C -1.249 174.850 176.094 0.007 0.000 1.667 98 V CA -0.416 61.889 62.300 0.008 0.000 1.793 98 V CB 0.236 32.063 31.823 0.007 0.000 1.098 98 V HN 0.418 nan 8.190 nan 0.000 0.544 99 C N 0.245 119.550 119.300 0.008 0.000 3.318 99 C HA 0.909 5.369 4.460 0.000 0.000 0.329 99 C C 0.464 175.459 174.990 0.008 0.000 1.449 99 C CA -0.537 58.486 59.018 0.007 0.000 1.397 99 C CB 1.285 29.029 27.740 0.006 0.000 1.810 99 C HN 0.590 nan 8.230 nan 0.000 0.449 100 A N 0.952 123.777 122.820 0.007 0.000 2.316 100 A HA 0.657 4.977 4.320 0.000 0.000 0.284 100 A C -0.009 177.580 177.584 0.008 0.000 1.115 100 A CA 0.268 52.310 52.037 0.008 0.000 0.812 100 A CB 0.202 19.206 19.000 0.007 0.000 1.064 100 A HN 1.084 nan 8.150 nan 0.000 0.489 101 K N 0.000 120.406 120.400 0.010 0.000 2.780 101 K HA 0.000 4.320 4.320 0.000 0.000 0.191 101 K CA 0.000 56.292 56.287 0.009 0.000 0.838 101 K CB 0.000 32.504 32.500 0.007 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543