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 3pyt_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 0.000 176.285 176.300 -0.026 0.000 0.893 2 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 V N 0.606 120.507 119.914 -0.023 0.000 0.739 3 V HA -0.476 3.644 4.120 0.000 0.000 0.060 3 V C 1.855 177.931 176.094 -0.029 0.000 2.496 3 V CA 2.652 64.941 62.300 -0.018 0.000 3.534 3 V CB -1.357 30.459 31.823 -0.011 0.000 1.205 3 V HN 0.903 nan 8.190 nan 0.000 1.061 4 K N 2.282 122.654 120.400 -0.047 0.000 2.574 4 K HA -0.054 4.266 4.320 0.000 0.000 0.193 4 K C 0.828 177.303 176.600 -0.209 0.000 1.035 4 K CA 1.356 57.603 56.287 -0.066 0.000 0.982 4 K CB -0.415 32.051 32.500 -0.057 0.000 0.795 4 K HN 0.814 nan 8.250 nan 0.000 0.491 5 M N 0.838 120.323 119.600 -0.193 0.000 2.202 5 M HA 0.322 4.802 4.480 0.000 0.000 0.316 5 M C -0.353 175.864 176.300 -0.138 0.000 1.138 5 M CA -0.283 54.844 55.300 -0.288 0.000 1.151 5 M CB 0.378 32.914 32.600 -0.106 0.000 1.422 5 M HN 0.234 nan 8.290 nan 0.000 0.471 6 H N -1.639 117.451 119.070 0.032 0.000 2.865 6 H HA 0.361 4.917 4.556 0.000 0.000 0.265 6 H C 0.282 175.599 175.328 -0.017 0.000 1.477 6 H CA -0.636 55.435 56.048 0.038 0.000 1.157 6 H CB -0.523 29.284 29.762 0.075 0.000 1.858 6 H HN 0.352 nan 8.280 nan 0.000 0.594 7 V N 0.362 120.332 119.914 0.094 0.000 2.311 7 V HA -0.418 3.702 4.120 0.000 0.000 0.249 7 V C 0.970 177.037 176.094 -0.046 0.000 1.042 7 V CA 3.708 65.985 62.300 -0.038 0.000 1.105 7 V CB -1.211 30.530 31.823 -0.137 0.000 0.783 7 V HN 0.929 nan 8.190 nan 0.000 0.486 8 K N -0.469 119.854 120.400 -0.127 0.000 1.754 8 K HA 0.743 5.063 4.320 0.000 0.000 0.264 8 K C -0.575 176.007 176.600 -0.031 0.000 0.932 8 K CA -0.927 55.320 56.287 -0.067 0.000 0.833 8 K CB 0.783 33.232 32.500 -0.085 0.000 2.355 8 K HN 0.489 nan 8.250 nan 0.000 0.873 9 K N -1.344 119.033 120.400 -0.037 0.000 2.756 9 K HA 0.359 4.679 4.320 0.000 0.000 0.286 9 K C -0.566 176.017 176.600 -0.028 0.000 1.029 9 K CA -0.981 55.297 56.287 -0.014 0.000 0.791 9 K CB 0.182 32.686 32.500 0.007 0.000 1.481 9 K HN 0.557 nan 8.250 nan 0.000 0.360 10 G N 1.367 110.155 108.800 -0.020 0.000 2.305 10 G HA2 0.293 4.253 3.960 0.000 0.000 0.281 10 G HA3 0.293 4.253 3.960 0.000 0.000 0.281 10 G C -0.406 174.481 174.900 -0.022 0.000 1.085 10 G CA 1.363 46.449 45.100 -0.023 0.000 1.211 10 G HN 0.769 nan 8.290 nan 0.000 0.421 11 D N -0.028 120.355 120.400 -0.027 0.000 4.547 11 D HA 0.228 4.868 4.640 0.000 0.000 0.361 11 D C -0.494 175.790 176.300 -0.027 0.000 1.690 11 D CA -0.350 53.636 54.000 -0.024 0.000 0.989 11 D CB 0.032 40.819 40.800 -0.021 0.000 1.506 11 D HN 0.226 nan 8.370 nan 0.000 0.645 12 T N -0.410 114.128 114.554 -0.025 0.000 2.863 12 T HA 0.736 5.086 4.350 0.000 0.000 0.285 12 T C -1.016 173.668 174.700 -0.027 0.000 1.009 12 T CA -0.600 61.485 62.100 -0.025 0.000 0.989 12 T CB 1.738 70.596 68.868 -0.018 0.000 1.004 12 T HN 0.464 nan 8.240 nan 0.000 0.455 13 V N 2.895 122.792 119.914 -0.028 0.000 3.000 13 V HA 0.475 4.595 4.120 0.000 0.000 0.300 13 V C -0.881 175.200 176.094 -0.023 0.000 1.251 13 V CA -0.945 61.336 62.300 -0.032 0.000 0.972 13 V CB 2.443 34.236 31.823 -0.049 0.000 1.065 13 V HN 0.843 nan 8.190 nan 0.000 0.431 14 L N 4.152 125.365 121.223 -0.016 0.000 2.360 14 L HA 0.757 5.097 4.340 0.000 0.000 0.271 14 L C -0.853 176.016 176.870 -0.002 0.000 1.057 14 L CA -0.484 54.354 54.840 -0.005 0.000 0.803 14 L CB 1.880 43.940 42.059 0.001 0.000 1.207 14 L HN 0.486 nan 8.230 nan 0.000 0.445 15 V N 4.799 124.721 119.914 0.014 0.000 2.293 15 V HA 0.314 4.434 4.120 0.000 0.000 0.275 15 V C 0.804 176.923 176.094 0.042 0.000 1.021 15 V CA -0.180 62.137 62.300 0.028 0.000 0.815 15 V CB 0.984 32.835 31.823 0.047 0.000 1.025 15 V HN 0.893 nan 8.190 nan 0.000 0.448 16 A N 3.676 126.516 122.820 0.033 0.000 2.503 16 A HA 0.290 4.610 4.320 0.000 0.000 0.263 16 A C 1.651 179.263 177.584 0.047 0.000 1.360 16 A CA 0.534 52.592 52.037 0.035 0.000 0.969 16 A CB -0.291 18.726 19.000 0.027 0.000 1.000 16 A HN 0.851 nan 8.150 nan 0.000 0.530 17 S N -0.524 115.215 115.700 0.064 0.000 2.163 17 S HA 0.441 4.911 4.470 0.000 0.000 0.151 17 S C 1.363 176.003 174.600 0.066 0.000 1.382 17 S CA 0.947 59.194 58.200 0.079 0.000 2.383 17 S CB -0.518 62.751 63.200 0.115 0.000 0.325 17 S HN 0.727 nan 8.310 nan 0.000 0.349 18 G N 0.190 109.038 108.800 0.079 0.000 2.509 18 G HA2 0.229 4.189 3.960 0.000 0.000 0.168 18 G HA3 0.229 4.189 3.960 0.000 0.000 0.168 18 G C 1.165 176.068 174.900 0.006 0.000 1.415 18 G CA 0.337 45.462 45.100 0.043 0.000 0.686 18 G HN 0.555 nan 8.290 nan 0.000 0.677 19 K N -0.596 119.812 120.400 0.012 0.000 2.062 19 K HA 0.073 4.393 4.320 0.000 0.000 0.205 19 K C 0.830 177.157 176.600 -0.455 0.000 1.051 19 K CA 0.952 57.103 56.287 -0.227 0.000 0.941 19 K CB -0.140 32.202 32.500 -0.265 0.000 0.719 19 K HN 0.365 nan 8.250 nan 0.000 0.440 20 Y N 1.708 122.013 120.300 0.007 0.000 2.746 20 Y HA 0.163 4.713 4.550 -0.000 0.000 0.312 20 Y C -0.364 175.538 175.900 0.004 0.000 1.117 20 Y CA -0.695 57.408 58.100 0.005 0.000 1.324 20 Y CB -0.164 38.298 38.460 0.003 0.000 1.173 20 Y HN -0.077 nan 8.280 nan 0.000 0.529 21 K N 0.657 121.094 120.400 0.062 0.000 2.511 21 K HA 0.249 4.569 4.320 0.000 0.000 0.280 21 K C 1.122 177.746 176.600 0.040 0.000 1.008 21 K CA 1.318 57.632 56.287 0.045 0.000 1.050 21 K CB 0.166 32.675 32.500 0.016 0.000 0.889 21 K HN 0.573 nan 8.250 nan 0.000 0.484 22 G N 3.635 112.461 108.800 0.042 0.000 2.659 22 G HA2 -0.279 3.681 3.960 0.000 0.000 0.212 22 G HA3 -0.279 3.681 3.960 0.000 0.000 0.212 22 G C -0.105 174.821 174.900 0.042 0.000 1.226 22 G CA -0.043 45.077 45.100 0.033 0.000 0.739 22 G HN 0.698 nan 8.290 nan 0.000 0.528 23 R N 0.581 121.122 120.500 0.067 0.000 2.758 23 R HA 0.400 4.740 4.340 0.000 0.000 0.263 23 R C -0.094 176.230 176.300 0.039 0.000 1.010 23 R CA 0.796 56.936 56.100 0.066 0.000 1.114 23 R CB 0.693 31.063 30.300 0.116 0.000 0.985 23 R HN 0.323 nan 8.270 nan 0.000 0.439 24 V N -0.043 119.886 119.914 0.024 0.000 2.914 24 V HA 0.853 4.973 4.120 0.000 0.000 0.314 24 V C 0.386 176.479 176.094 -0.001 0.000 1.084 24 V CA -0.669 61.636 62.300 0.007 0.000 0.963 24 V CB 2.186 34.012 31.823 0.005 0.000 1.025 24 V HN 1.034 nan 8.190 nan 0.000 0.432 25 G N 1.226 110.019 108.800 -0.013 0.000 2.411 25 G HA2 0.406 4.366 3.960 0.000 0.000 0.295 25 G HA3 0.406 4.366 3.960 0.000 0.000 0.295 25 G C -1.698 173.184 174.900 -0.029 0.000 1.542 25 G CA -0.944 44.144 45.100 -0.021 0.000 0.814 25 G HN 0.633 nan 8.290 nan 0.000 0.557 26 K N 0.440 120.823 120.400 -0.028 0.000 2.379 26 K HA 0.366 4.686 4.320 0.000 0.000 0.284 26 K C 0.917 177.492 176.600 -0.041 0.000 1.044 26 K CA -0.347 55.922 56.287 -0.031 0.000 0.974 26 K CB 0.904 33.389 32.500 -0.025 0.000 0.962 26 K HN 0.734 nan 8.250 nan 0.000 0.474 27 V N 3.159 123.045 119.914 -0.047 0.000 2.341 27 V HA 0.084 4.204 4.120 0.000 0.000 0.248 27 V C 0.800 176.864 176.094 -0.049 0.000 1.107 27 V CA -0.216 62.049 62.300 -0.058 0.000 1.069 27 V CB -0.036 31.743 31.823 -0.073 0.000 1.177 27 V HN 0.826 nan 8.190 nan 0.000 0.492 28 K N 2.025 122.397 120.400 -0.047 0.000 2.555 28 K HA 0.165 4.485 4.320 0.000 0.000 0.193 28 K C 0.344 176.920 176.600 -0.039 0.000 1.032 28 K CA 0.657 56.921 56.287 -0.039 0.000 1.004 28 K CB 0.200 32.678 32.500 -0.037 0.000 0.804 28 K HN 0.646 nan 8.250 nan 0.000 0.496 29 E N 0.212 120.384 120.200 -0.047 0.000 2.347 29 E HA 0.319 4.669 4.350 0.000 0.000 0.285 29 E C -2.208 174.358 176.600 -0.056 0.000 0.925 29 E CA -0.686 55.687 56.400 -0.044 0.000 0.779 29 E CB 2.376 32.051 29.700 -0.042 0.000 1.233 29 E HN -0.010 nan 8.360 nan 0.000 0.414 30 V N 5.493 125.384 119.914 -0.040 0.000 2.569 30 V HA 0.532 4.652 4.120 0.000 0.000 0.301 30 V C -1.276 174.818 176.094 0.000 0.000 1.044 30 V CA -0.545 61.733 62.300 -0.037 0.000 0.874 30 V CB 1.315 33.121 31.823 -0.027 0.000 1.002 30 V HN 0.610 nan 8.190 nan 0.000 0.424 31 L N 8.201 129.425 121.223 0.002 0.000 2.343 31 L HA 0.552 4.892 4.340 0.000 0.000 0.278 31 L C -1.960 174.943 176.870 0.056 0.000 0.996 31 L CA -1.324 53.530 54.840 0.022 0.000 0.831 31 L CB 2.095 44.162 42.059 0.014 0.000 1.232 31 L HN 0.394 nan 8.230 nan 0.000 0.413 32 P HA 0.051 nan 4.420 nan 0.000 0.228 32 P C 1.084 178.444 177.300 0.101 0.000 1.166 32 P CA 0.598 63.745 63.100 0.079 0.000 0.812 32 P CB 0.350 32.009 31.700 -0.068 0.000 0.857 33 K N 0.483 120.921 120.400 0.063 0.000 2.152 33 K HA -0.128 4.192 4.320 0.000 0.000 0.206 33 K C 1.795 178.453 176.600 0.098 0.000 1.048 33 K CA 1.359 57.684 56.287 0.064 0.000 0.933 33 K CB -0.158 32.365 32.500 0.039 0.000 0.721 33 K HN 0.197 nan 8.250 nan 0.000 0.447 34 K N -0.995 119.472 120.400 0.112 0.000 2.361 34 K HA -0.016 4.304 4.320 0.000 0.000 0.194 34 K C -0.442 176.308 176.600 0.250 0.000 1.032 34 K CA -0.052 56.319 56.287 0.139 0.000 1.048 34 K CB 0.296 32.854 32.500 0.097 0.000 0.842 34 K HN 0.052 nan 8.250 nan 0.000 0.526 35 Y N -0.196 120.158 120.300 0.090 0.000 3.661 35 Y HA -0.328 4.222 4.550 -0.000 0.000 0.224 35 Y C -1.114 174.791 175.900 0.009 0.000 1.342 35 Y CA 0.292 58.450 58.100 0.097 0.000 1.723 35 Y CB -1.429 37.088 38.460 0.096 0.000 1.546 35 Y HN 0.084 nan 8.280 nan 0.000 0.631 36 A N 0.431 123.201 122.820 -0.085 0.000 2.398 36 A HA 0.824 5.144 4.320 0.000 0.000 0.301 36 A C -0.434 177.070 177.584 -0.134 0.000 1.041 36 A CA -0.204 51.773 52.037 -0.100 0.000 0.711 36 A CB 1.217 20.230 19.000 0.021 0.000 1.240 36 A HN 1.122 nan 8.150 nan 0.000 0.420 37 V N -0.017 119.793 119.914 -0.173 0.000 3.211 37 V HA 0.835 4.955 4.120 0.000 0.000 0.319 37 V C -0.255 175.777 176.094 -0.104 0.000 1.096 37 V CA -0.932 61.274 62.300 -0.157 0.000 1.029 37 V CB 1.495 33.197 31.823 -0.201 0.000 1.137 37 V HN 0.698 nan 8.190 nan 0.000 0.453 38 I N 1.348 121.863 120.570 -0.092 0.000 2.478 38 I HA 0.489 4.659 4.170 0.000 0.000 0.287 38 I C 0.036 176.103 176.117 -0.083 0.000 1.042 38 I CA -0.468 60.783 61.300 -0.083 0.000 1.067 38 I CB 1.888 39.848 38.000 -0.067 0.000 1.233 38 I HN 0.582 nan 8.210 nan 0.000 0.431 39 V N 4.695 124.551 119.914 -0.096 0.000 5.271 39 V HA 0.387 4.507 4.120 0.000 0.000 0.171 39 V C 0.538 176.576 176.094 -0.093 0.000 1.167 39 V CA -0.110 62.138 62.300 -0.087 0.000 1.392 39 V CB 0.244 32.015 31.823 -0.086 0.000 2.159 39 V HN 0.694 nan 8.190 nan 0.000 0.354 40 E N 0.203 120.335 120.200 -0.113 0.000 2.862 40 E HA 0.272 4.622 4.350 0.000 0.000 0.204 40 E C 0.656 177.125 176.600 -0.219 0.000 0.966 40 E CA 0.544 56.870 56.400 -0.123 0.000 1.257 40 E CB 0.594 30.255 29.700 -0.066 0.000 1.053 40 E HN 0.557 nan 8.360 nan 0.000 0.487 41 G N 1.224 109.819 108.800 -0.341 0.000 2.961 41 G HA2 0.032 3.992 3.960 0.000 0.000 0.150 41 G HA3 0.032 3.992 3.960 0.000 0.000 0.150 41 G C 0.416 174.504 174.900 -1.353 0.000 1.864 41 G CA -0.231 44.383 45.100 -0.811 0.000 0.992 41 G HN 0.050 nan 8.290 nan 0.000 0.458 42 V N 2.196 121.315 119.914 -1.324 0.000 2.613 42 V HA -0.026 4.094 4.120 0.000 0.000 0.289 42 V C -0.491 175.411 176.094 -0.320 0.000 0.985 42 V CA 0.690 62.602 62.300 -0.645 0.000 1.181 42 V CB -0.775 30.970 31.823 -0.130 0.000 0.883 42 V HN 0.492 nan 8.190 nan 0.000 0.465 43 N N 5.305 123.901 118.700 -0.174 0.000 2.750 43 N HA 0.413 5.153 4.740 0.000 0.000 0.253 43 N C -0.697 174.829 175.510 0.028 0.000 1.408 43 N CA -0.496 52.515 53.050 -0.065 0.000 0.780 43 N CB 1.092 39.536 38.487 -0.071 0.000 1.191 43 N HN 0.367 nan 8.380 nan 0.000 0.511 44 I N -0.018 120.574 120.570 0.036 0.000 3.062 44 I HA 0.456 4.626 4.170 0.000 0.000 0.318 44 I C 0.730 176.875 176.117 0.047 0.000 1.026 44 I CA -1.056 60.280 61.300 0.060 0.000 1.096 44 I CB 0.892 38.931 38.000 0.064 0.000 1.348 44 I HN -0.122 nan 8.210 nan 0.000 0.543 45 V N 2.483 122.434 119.914 0.061 0.000 2.370 45 V HA 0.263 4.383 4.120 0.000 0.000 0.279 45 V C 0.392 176.488 176.094 0.003 0.000 1.029 45 V CA -0.806 61.542 62.300 0.080 0.000 0.870 45 V CB 1.117 33.036 31.823 0.160 0.000 0.984 45 V HN 0.583 nan 8.190 nan 0.000 0.451 46 K N 4.349 124.707 120.400 -0.071 0.000 2.231 46 K HA 0.291 4.611 4.320 0.000 0.000 0.255 46 K C 1.081 177.359 176.600 -0.537 0.000 1.108 46 K CA -0.377 55.791 56.287 -0.200 0.000 0.997 46 K CB 0.286 32.701 32.500 -0.141 0.000 1.549 46 K HN 0.567 nan 8.250 nan 0.000 0.419 47 K N 1.234 121.210 120.400 -0.706 0.000 2.207 47 K HA -0.206 4.114 4.320 0.000 0.000 0.208 47 K C 0.678 176.563 176.600 -1.192 0.000 1.046 47 K CA 1.191 56.566 56.287 -1.520 0.000 0.929 47 K CB -0.359 31.843 32.500 -0.496 0.000 0.720 47 K HN 0.624 nan 8.250 nan 0.000 0.463 48 A N 1.431 123.920 122.820 -0.553 0.000 2.608 48 A HA -0.043 4.277 4.320 0.000 0.000 0.246 48 A C 1.488 178.924 177.584 -0.247 0.000 0.998 48 A CA 0.070 51.926 52.037 -0.301 0.000 0.796 48 A CB -0.008 18.883 19.000 -0.182 0.000 0.895 48 A HN 0.038 nan 8.150 nan 0.000 0.508 49 V N 2.862 122.708 119.914 -0.112 0.000 2.282 49 V HA -0.087 4.033 4.120 0.000 0.000 0.227 49 V C 1.286 177.364 176.094 -0.026 0.000 0.985 49 V CA 2.410 64.698 62.300 -0.021 0.000 1.002 49 V CB -0.785 31.042 31.823 0.007 0.000 0.655 49 V HN 1.200 nan 8.190 nan 0.000 0.484 50 R N -2.818 117.673 120.500 -0.015 0.000 2.712 50 R HA 0.438 4.778 4.340 0.000 0.000 0.272 50 R C -0.105 176.192 176.300 -0.005 0.000 1.032 50 R CA 0.220 56.315 56.100 -0.009 0.000 0.874 50 R CB 1.068 31.378 30.300 0.017 0.000 1.256 50 R HN -0.021 nan 8.270 nan 0.000 0.468 51 V N 0.629 120.541 119.914 -0.003 0.000 2.302 51 V HA 0.182 4.302 4.120 0.000 0.000 0.243 51 V C 0.208 176.308 176.094 0.010 0.000 1.036 51 V CA 1.833 64.132 62.300 -0.001 0.000 1.020 51 V CB -0.001 31.820 31.823 -0.004 0.000 0.657 51 V HN 0.775 nan 8.190 nan 0.000 0.453 52 S N 0.007 115.719 115.700 0.021 0.000 2.499 52 S HA 0.462 4.932 4.470 0.000 0.000 0.279 52 S C -1.528 173.094 174.600 0.038 0.000 1.219 52 S CA -1.060 57.158 58.200 0.029 0.000 1.062 52 S CB 0.896 64.119 63.200 0.038 0.000 0.978 52 S HN 0.308 nan 8.310 nan 0.000 0.489 53 P HA -0.099 nan 4.420 nan 0.000 0.217 53 P C 0.423 177.740 177.300 0.028 0.000 1.148 53 P CA 0.980 64.093 63.100 0.023 0.000 0.828 53 P CB 0.098 31.803 31.700 0.010 0.000 0.783 54 K N -0.729 119.688 120.400 0.029 0.000 2.397 54 K HA -0.051 4.269 4.320 0.000 0.000 0.265 54 K C -0.499 176.162 176.600 0.102 0.000 0.982 54 K CA -0.112 56.179 56.287 0.006 0.000 0.931 54 K CB -0.398 32.103 32.500 0.002 0.000 0.943 54 K HN -0.018 nan 8.250 nan 0.000 0.501 55 Y N 0.425 120.728 120.300 0.004 0.000 2.783 55 Y HA -0.225 4.325 4.550 0.000 0.000 0.114 55 Y C -1.833 174.072 175.900 0.008 0.000 1.818 55 Y CA -0.382 57.722 58.100 0.006 0.000 1.160 55 Y CB -0.888 37.576 38.460 0.006 0.000 1.792 55 Y HN 0.777 nan 8.280 nan 0.000 0.304 56 P HA -0.237 nan 4.420 nan 0.000 0.214 56 P C 0.212 177.563 177.300 0.085 0.000 1.172 56 P CA 1.830 64.975 63.100 0.076 0.000 0.925 56 P CB 0.190 31.924 31.700 0.056 0.000 0.793 57 Q N -1.387 118.470 119.800 0.095 0.000 2.227 57 Q HA 0.472 4.812 4.340 0.000 0.000 0.245 57 Q C 0.880 176.926 176.000 0.077 0.000 0.926 57 Q CA 0.309 56.160 55.803 0.080 0.000 0.895 57 Q CB 1.242 30.023 28.738 0.072 0.000 1.230 57 Q HN 0.208 nan 8.270 nan 0.000 0.450 58 G N -0.277 108.556 108.800 0.055 0.000 3.430 58 G HA2 0.413 4.373 3.960 0.000 0.000 0.222 58 G HA3 0.413 4.373 3.960 0.000 0.000 0.222 58 G C 0.258 175.169 174.900 0.018 0.000 1.102 58 G CA 0.201 45.318 45.100 0.028 0.000 0.927 58 G HN 0.917 nan 8.290 nan 0.000 0.597 59 G N -0.538 108.291 108.800 0.049 0.000 3.069 59 G HA2 -0.058 3.902 3.960 0.000 0.000 0.686 59 G HA3 -0.058 3.902 3.960 0.000 0.000 0.686 59 G C -0.215 174.739 174.900 0.091 0.000 1.161 59 G CA -0.546 44.598 45.100 0.074 0.000 0.804 59 G HN 0.312 nan 8.290 nan 0.000 0.608 60 F N 2.605 122.555 119.950 0.000 0.000 2.816 60 F HA 0.244 4.771 4.527 0.000 0.000 0.302 60 F C 2.113 177.913 175.800 -0.000 0.000 1.178 60 F CA -0.012 57.989 58.000 0.002 0.000 1.421 60 F CB -0.063 38.939 39.000 0.004 0.000 1.114 60 F HN 0.548 nan 8.300 nan 0.000 0.573 61 I N 1.160 121.805 120.570 0.125 0.000 3.089 61 I HA -0.198 3.972 4.170 0.000 0.000 0.321 61 I C 0.669 176.825 176.117 0.065 0.000 1.222 61 I CA 0.521 61.868 61.300 0.079 0.000 1.452 61 I CB 0.028 38.046 38.000 0.030 0.000 1.321 61 I HN 0.337 nan 8.210 nan 0.000 0.539 62 E N 4.872 125.116 120.200 0.072 0.000 2.528 62 E HA 0.049 4.399 4.350 0.000 0.000 0.237 62 E C 0.178 176.792 176.600 0.023 0.000 1.408 62 E CA -0.319 56.117 56.400 0.059 0.000 1.571 62 E CB -0.175 29.566 29.700 0.068 0.000 1.395 62 E HN 0.531 nan 8.360 nan 0.000 0.438 63 K N 1.636 122.041 120.400 0.008 0.000 2.402 63 K HA -0.111 4.209 4.320 0.000 0.000 0.265 63 K C -0.305 176.279 176.600 -0.026 0.000 0.978 63 K CA 0.244 56.524 56.287 -0.012 0.000 0.913 63 K CB 0.446 32.936 32.500 -0.017 0.000 0.954 63 K HN 0.089 nan 8.250 nan 0.000 0.511 64 E N 1.247 121.422 120.200 -0.041 0.000 2.029 64 E HA 0.160 4.510 4.350 0.000 0.000 0.276 64 E C -0.877 175.685 176.600 -0.063 0.000 1.163 64 E CA -0.312 56.047 56.400 -0.067 0.000 0.909 64 E CB 0.820 30.476 29.700 -0.073 0.000 1.046 64 E HN 0.504 nan 8.360 nan 0.000 0.406 65 A N 5.791 128.571 122.820 -0.066 0.000 2.438 65 A HA 0.227 4.547 4.320 0.000 0.000 0.280 65 A C -2.111 175.441 177.584 -0.053 0.000 1.160 65 A CA -1.419 50.591 52.037 -0.045 0.000 0.821 65 A CB -0.216 18.770 19.000 -0.024 0.000 1.101 65 A HN 0.348 nan 8.150 nan 0.000 0.515 66 P HA 0.104 nan 4.420 nan 0.000 0.268 66 P C -0.510 176.781 177.300 -0.015 0.000 1.189 66 P CA 0.281 63.362 63.100 -0.033 0.000 0.771 66 P CB 0.349 32.041 31.700 -0.013 0.000 0.822 67 L N 1.374 122.583 121.223 -0.024 0.000 2.333 67 L HA 0.331 4.671 4.340 0.000 0.000 0.269 67 L C 0.471 177.368 176.870 0.046 0.000 1.010 67 L CA -0.665 54.181 54.840 0.010 0.000 0.818 67 L CB 1.119 43.162 42.059 -0.026 0.000 1.306 67 L HN 0.425 nan 8.230 nan 0.000 0.430 68 H N 2.400 121.480 119.070 0.016 0.000 3.138 68 H HA 0.028 4.584 4.556 -0.000 0.000 0.275 68 H C 0.911 176.240 175.328 0.003 0.000 0.997 68 H CA 0.339 56.423 56.048 0.060 0.000 1.460 68 H CB 1.113 30.934 29.762 0.099 0.000 1.524 68 H HN 0.848 nan 8.280 nan 0.000 0.532 69 A N 3.812 126.352 122.820 -0.467 0.000 2.255 69 A HA -0.203 4.117 4.320 0.000 0.000 0.218 69 A C 2.356 179.690 177.584 -0.417 0.000 1.175 69 A CA 1.762 53.433 52.037 -0.610 0.000 0.682 69 A CB -0.318 17.942 19.000 -1.233 0.000 0.784 69 A HN 0.660 nan 8.150 nan 0.000 0.482 70 S N -1.246 114.278 115.700 -0.294 0.000 2.503 70 S HA 0.050 4.520 4.470 0.000 0.000 0.217 70 S C 1.650 176.272 174.600 0.037 0.000 0.999 70 S CA 0.636 58.821 58.200 -0.026 0.000 0.914 70 S CB -0.192 63.100 63.200 0.153 0.000 0.782 70 S HN 0.597 nan 8.310 nan 0.000 0.520 71 K N 1.374 121.803 120.400 0.048 0.000 2.459 71 K HA 0.110 4.430 4.320 0.000 0.000 0.193 71 K C 0.431 177.040 176.600 0.015 0.000 1.030 71 K CA 0.301 56.624 56.287 0.060 0.000 1.026 71 K CB 0.474 33.031 32.500 0.096 0.000 0.809 71 K HN 0.478 nan 8.250 nan 0.000 0.504 72 V N -0.957 118.938 119.914 -0.032 0.000 2.630 72 V HA 0.502 4.622 4.120 0.000 0.000 0.305 72 V C -0.552 175.514 176.094 -0.048 0.000 1.046 72 V CA -1.121 61.153 62.300 -0.045 0.000 0.934 72 V CB 1.673 33.447 31.823 -0.081 0.000 1.003 72 V HN 0.040 nan 8.190 nan 0.000 0.451 73 R N 3.575 124.056 120.500 -0.032 0.000 2.750 73 R HA 0.640 4.980 4.340 0.000 0.000 0.281 73 R C -2.823 173.459 176.300 -0.030 0.000 0.972 73 R CA -1.883 54.200 56.100 -0.028 0.000 0.912 73 R CB 2.532 32.826 30.300 -0.010 0.000 1.187 73 R HN 0.585 nan 8.270 nan 0.000 0.464 74 P HA 0.373 nan 4.420 nan 0.000 0.279 74 P C -0.644 176.647 177.300 -0.015 0.000 1.282 74 P CA -0.364 62.721 63.100 -0.025 0.000 0.788 74 P CB 1.315 33.000 31.700 -0.024 0.000 1.139 75 I N -2.054 118.508 120.570 -0.012 0.000 2.739 75 I HA 0.338 4.508 4.170 0.000 0.000 0.288 75 I C -1.537 174.575 176.117 -0.007 0.000 1.582 75 I CA -0.439 60.855 61.300 -0.009 0.000 1.035 75 I CB 1.126 39.121 38.000 -0.009 0.000 1.432 75 I HN 0.440 nan 8.210 nan 0.000 0.444 76 C N 5.463 124.760 119.300 -0.005 0.000 3.642 76 C HA 0.575 5.035 4.460 0.000 0.000 0.339 76 C C -1.467 173.521 174.990 -0.004 0.000 4.441 76 C CA -0.545 58.470 59.018 -0.005 0.000 1.486 76 C CB 1.324 29.061 27.740 -0.005 0.000 5.028 76 C HN 0.743 nan 8.230 nan 0.000 0.513 77 P HA -0.101 nan 4.420 nan 0.000 0.218 77 P C -0.280 177.019 177.300 -0.002 0.000 1.165 77 P CA 1.994 65.092 63.100 -0.003 0.000 0.922 77 P CB -0.204 31.494 31.700 -0.003 0.000 0.794 78 A N -0.571 122.248 122.820 -0.002 0.000 2.354 78 A HA 0.316 4.636 4.320 0.000 0.000 0.281 78 A C 0.571 178.155 177.584 -0.001 0.000 1.174 78 A CA -0.476 51.560 52.037 -0.001 0.000 0.828 78 A CB -0.655 18.344 19.000 -0.001 0.000 1.099 78 A HN 0.428 nan 8.150 nan 0.000 0.516 79 C N 1.650 120.950 119.300 -0.001 0.000 2.601 79 C HA 0.751 5.211 4.460 0.000 0.000 0.409 79 C C 1.042 176.032 174.990 -0.000 0.000 1.293 79 C CA -0.202 58.816 59.018 -0.001 0.000 2.101 79 C CB -0.602 27.137 27.740 -0.000 0.000 2.639 79 C HN 2.475 nan 8.230 nan 0.000 0.592 80 G N 3.147 111.946 108.800 -0.002 0.000 2.684 80 G HA2 -0.086 3.874 3.960 0.000 0.000 0.229 80 G HA3 -0.086 3.874 3.960 0.000 0.000 0.229 80 G C -0.776 174.124 174.900 0.000 0.000 0.927 80 G CA -0.262 44.838 45.100 -0.001 0.000 1.147 80 G HN 1.030 nan 8.290 nan 0.000 0.402 81 K N 2.587 122.987 120.400 -0.001 0.000 2.426 81 K HA 0.543 4.863 4.320 0.000 0.000 0.251 81 K C -2.457 174.144 176.600 0.002 0.000 0.941 81 K CA -2.080 54.208 56.287 0.001 0.000 0.808 81 K CB 2.627 35.127 32.500 0.000 0.000 1.265 81 K HN 0.203 nan 8.250 nan 0.000 0.432 82 P HA 0.031 nan 4.420 nan 0.000 0.269 82 P C -0.782 176.522 177.300 0.006 0.000 1.217 82 P CA -0.080 63.024 63.100 0.008 0.000 0.783 82 P CB 0.482 32.188 31.700 0.010 0.000 0.898 83 T N 2.537 117.096 114.554 0.009 0.000 2.837 83 T HA 0.441 4.791 4.350 0.000 0.000 0.285 83 T C 0.200 174.906 174.700 0.011 0.000 0.984 83 T CA -0.402 61.703 62.100 0.009 0.000 1.049 83 T CB 0.745 69.620 68.868 0.011 0.000 0.947 83 T HN 0.244 nan 8.240 nan 0.000 0.472 84 R N 0.920 121.426 120.500 0.008 0.000 2.787 84 R HA 0.738 5.078 4.340 0.000 0.000 0.271 84 R C -0.944 175.362 176.300 0.010 0.000 0.993 84 R CA -0.825 55.280 56.100 0.009 0.000 0.993 84 R CB 1.492 31.796 30.300 0.006 0.000 1.155 84 R HN 0.528 nan 8.270 nan 0.000 0.486 85 V N -0.241 119.679 119.914 0.011 0.000 2.409 85 V HA 0.653 4.773 4.120 0.000 0.000 0.291 85 V C -0.488 175.613 176.094 0.011 0.000 1.020 85 V CA -0.877 61.430 62.300 0.012 0.000 0.848 85 V CB 1.471 33.303 31.823 0.015 0.000 0.990 85 V HN 0.702 nan 8.190 nan 0.000 0.430 86 R N 3.616 124.121 120.500 0.009 0.000 2.740 86 R HA 0.631 4.971 4.340 0.000 0.000 0.282 86 R C -0.736 175.573 176.300 0.014 0.000 0.969 86 R CA -0.796 55.309 56.100 0.009 0.000 0.918 86 R CB 2.162 32.463 30.300 0.001 0.000 1.175 86 R HN 0.968 nan 8.270 nan 0.000 0.464 87 K N 3.535 123.946 120.400 0.020 0.000 2.213 87 K HA 0.324 4.644 4.320 0.000 0.000 0.270 87 K C -0.108 176.517 176.600 0.042 0.000 1.002 87 K CA -1.102 55.205 56.287 0.034 0.000 0.868 87 K CB 2.037 34.562 32.500 0.041 0.000 1.093 87 K HN 0.278 nan 8.250 nan 0.000 0.454 88 K N 1.215 121.649 120.400 0.055 0.000 2.057 88 K HA 0.038 4.358 4.320 0.000 0.000 0.197 88 K C 0.569 177.262 176.600 0.154 0.000 1.055 88 K CA 0.812 57.137 56.287 0.063 0.000 1.028 88 K CB -0.255 32.288 32.500 0.072 0.000 1.289 88 K HN 0.610 nan 8.250 nan 0.000 0.462 89 F N 0.156 120.107 119.950 0.001 0.000 2.772 89 F HA 0.214 4.742 4.527 0.000 0.000 0.316 89 F C 0.879 176.679 175.800 0.001 0.000 1.114 89 F CA -0.332 57.669 58.000 0.001 0.000 1.191 89 F CB -0.010 38.990 39.000 0.001 0.000 1.065 89 F HN 0.242 nan 8.300 nan 0.000 0.534 90 L N -4.439 116.879 121.223 0.159 0.000 2.459 90 L HA 0.425 4.765 4.340 0.000 0.000 0.276 90 L C 0.038 176.939 176.870 0.050 0.000 1.104 90 L CA -0.106 54.773 54.840 0.066 0.000 1.393 90 L CB 0.452 42.545 42.059 0.056 0.000 2.603 90 L HN -0.262 nan 8.230 nan 0.000 0.550 91 E N 0.375 120.610 120.200 0.059 0.000 2.431 91 E HA 0.444 4.794 4.350 0.000 0.000 0.240 91 E C -1.215 175.408 176.600 0.037 0.000 0.867 91 E CA -0.987 55.436 56.400 0.039 0.000 0.888 91 E CB 1.300 31.019 29.700 0.032 0.000 1.739 91 E HN 0.094 nan 8.360 nan 0.000 0.413 92 N N 0.029 118.745 118.700 0.027 0.000 2.576 92 N HA 0.370 5.110 4.740 0.000 0.000 0.269 92 N C -1.440 174.081 175.510 0.018 0.000 1.058 92 N CA -0.120 52.943 53.050 0.022 0.000 0.860 92 N CB 1.546 40.044 38.487 0.019 0.000 1.249 92 N HN 0.548 nan 8.380 nan 0.000 0.525 93 G N 1.390 110.200 108.800 0.016 0.000 2.448 93 G HA2 0.459 4.419 3.960 0.000 0.000 0.324 93 G HA3 0.459 4.419 3.960 0.000 0.000 0.324 93 G C -0.798 174.107 174.900 0.009 0.000 1.203 93 G CA -0.758 44.349 45.100 0.011 0.000 0.954 93 G HN 0.494 nan 8.290 nan 0.000 0.480 94 K N 2.347 122.751 120.400 0.007 0.000 2.300 94 K HA 0.367 4.687 4.320 0.000 0.000 0.264 94 K C -0.054 176.548 176.600 0.003 0.000 1.083 94 K CA -0.778 55.513 56.287 0.007 0.000 0.958 94 K CB 1.557 34.062 32.500 0.008 0.000 1.318 94 K HN 0.144 nan 8.250 nan 0.000 0.448 95 K N 2.974 123.375 120.400 0.002 0.000 2.336 95 K HA 0.129 4.449 4.320 0.000 0.000 0.262 95 K C 0.834 177.435 176.600 0.000 0.000 0.992 95 K CA -0.066 56.221 56.287 -0.001 0.000 0.927 95 K CB 0.613 33.112 32.500 -0.003 0.000 0.956 95 K HN 0.720 nan 8.250 nan 0.000 0.495 96 I N -1.434 119.136 120.570 -0.001 0.000 4.393 96 I HA 0.239 4.409 4.170 0.000 0.000 0.229 96 I C 1.629 177.746 176.117 0.000 0.000 1.468 96 I CA -0.638 60.662 61.300 -0.000 0.000 1.183 96 I CB 0.311 38.310 38.000 -0.001 0.000 1.583 96 I HN 0.446 nan 8.210 nan 0.000 0.614 97 R N 0.282 120.782 120.500 0.001 0.000 2.200 97 R HA -0.048 4.292 4.340 0.000 0.000 0.234 97 R C 0.807 177.107 176.300 -0.000 0.000 1.127 97 R CA 2.085 58.185 56.100 0.001 0.000 0.989 97 R CB -0.156 30.145 30.300 0.002 0.000 0.869 97 R HN 0.724 nan 8.270 nan 0.000 0.459 98 V N -1.922 117.991 119.914 -0.002 0.000 3.310 98 V HA -0.036 4.084 4.120 0.000 0.000 0.253 98 V C 0.948 177.040 176.094 -0.005 0.000 1.782 98 V CA 0.335 62.633 62.300 -0.003 0.000 1.024 98 V CB 0.055 31.876 31.823 -0.003 0.000 0.927 98 V HN 0.358 nan 8.190 nan 0.000 0.360 99 C N 1.556 120.854 119.300 -0.004 0.000 5.139 99 C HA 0.865 5.325 4.460 0.000 0.000 0.161 99 C C 0.850 175.837 174.990 -0.006 0.000 2.386 99 C CA 0.570 59.585 59.018 -0.005 0.000 1.704 99 C CB -0.301 27.436 27.740 -0.004 0.000 2.111 99 C HN 0.936 nan 8.230 nan 0.000 0.227 100 A N -1.043 121.774 122.820 -0.005 0.000 2.549 100 A HA 0.624 4.944 4.320 0.000 0.000 0.291 100 A C -0.743 176.838 177.584 -0.004 0.000 1.034 100 A CA 0.339 52.374 52.037 -0.005 0.000 0.655 100 A CB 0.548 19.544 19.000 -0.007 0.000 1.299 100 A HN 1.070 nan 8.150 nan 0.000 0.427 101 K N 0.000 120.398 120.400 -0.003 0.000 2.780 101 K HA 0.000 4.320 4.320 0.000 0.000 0.191 101 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 101 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543