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 1mi5_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.099 176.117 -0.030 0.000 1.063 1 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 1 I CB 0.000 37.936 38.000 -0.106 0.000 1.214 2 Q N 4.231 124.061 119.800 0.049 0.000 2.297 2 Q HA 0.857 5.197 4.340 0.000 0.000 0.268 2 Q C -0.679 175.421 176.000 0.166 0.000 1.045 2 Q CA -1.137 54.754 55.803 0.147 0.000 0.861 2 Q CB 2.875 31.713 28.738 0.166 0.000 1.344 2 Q HN 0.386 nan 8.270 nan 0.000 0.452 3 R N 0.399 121.052 120.500 0.255 0.000 2.538 3 R HA 0.360 4.700 4.340 0.000 0.000 0.292 3 R C -0.810 175.612 176.300 0.203 0.000 1.008 3 R CA -0.642 55.579 56.100 0.202 0.000 0.896 3 R CB 2.015 32.430 30.300 0.191 0.000 1.187 3 R HN 0.453 nan 8.270 nan 0.000 0.440 4 T N 4.120 118.756 114.554 0.136 0.000 2.919 4 T HA 0.200 4.550 4.350 0.000 0.000 0.302 4 T C -1.982 172.737 174.700 0.033 0.000 1.031 4 T CA -1.305 60.840 62.100 0.074 0.000 1.127 4 T CB 0.523 69.433 68.868 0.071 0.000 0.952 4 T HN 0.354 nan 8.240 nan 0.000 0.540 5 P HA 0.282 nan 4.420 nan 0.000 0.275 5 P C -1.089 176.217 177.300 0.011 0.000 1.227 5 P CA -0.527 62.572 63.100 -0.002 0.000 0.781 5 P CB 0.715 32.243 31.700 -0.287 0.000 0.906 6 K N 2.726 123.155 120.400 0.049 0.000 2.143 6 K HA 0.540 4.860 4.320 0.000 0.000 0.272 6 K C 0.076 176.688 176.600 0.020 0.000 1.001 6 K CA -0.508 55.797 56.287 0.030 0.000 0.915 6 K CB 0.805 33.324 32.500 0.030 0.000 1.047 6 K HN 0.365 nan 8.250 nan 0.000 0.458 7 I N 2.025 122.621 120.570 0.043 0.000 2.509 7 I HA 0.338 4.508 4.170 0.000 0.000 0.293 7 I C -0.570 175.632 176.117 0.142 0.000 1.020 7 I CA -0.680 60.663 61.300 0.072 0.000 1.088 7 I CB 1.592 39.619 38.000 0.046 0.000 1.267 7 I HN 0.592 nan 8.210 nan 0.000 0.430 8 Q N 3.960 123.903 119.800 0.238 0.000 2.305 8 Q HA 0.639 4.979 4.340 0.000 0.000 0.271 8 Q C -1.447 174.806 176.000 0.420 0.000 1.046 8 Q CA -0.699 55.316 55.803 0.354 0.000 0.798 8 Q CB 3.636 32.639 28.738 0.442 0.000 1.286 8 Q HN 0.440 nan 8.270 nan 0.000 0.435 9 V N 3.589 123.747 119.914 0.406 0.000 2.487 9 V HA 0.664 4.784 4.120 0.000 0.000 0.298 9 V C -1.088 175.330 176.094 0.541 0.000 1.028 9 V CA -0.661 61.824 62.300 0.309 0.000 0.860 9 V CB 0.607 32.602 31.823 0.287 0.000 0.991 9 V HN 0.770 nan 8.190 nan 0.000 0.427 10 Y N 1.507 121.985 120.300 0.297 0.000 2.741 10 Y HA 0.732 5.282 4.550 0.000 0.000 0.339 10 Y C -0.360 175.650 175.900 0.183 0.000 1.226 10 Y CA -1.239 57.102 58.100 0.401 0.000 1.072 10 Y CB 0.818 39.440 38.460 0.271 0.000 1.331 10 Y HN 0.552 nan 8.280 nan 0.000 0.453 11 S N 0.767 116.728 115.700 0.435 0.000 2.617 11 S HA 0.444 4.914 4.470 0.000 0.000 0.283 11 S C 0.771 175.542 174.600 0.284 0.000 1.189 11 S CA -0.532 57.814 58.200 0.243 0.000 1.036 11 S CB 2.157 65.617 63.200 0.434 0.000 1.014 11 S HN 1.000 nan 8.310 nan 0.000 0.522 12 R N 0.515 121.105 120.500 0.150 0.000 2.081 12 R HA -0.055 4.285 4.340 0.000 0.000 0.235 12 R C 0.067 176.292 176.300 -0.125 0.000 1.131 12 R CA 1.231 57.316 56.100 -0.026 0.000 0.960 12 R CB -0.109 30.081 30.300 -0.183 0.000 0.856 12 R HN 0.757 nan 8.270 nan 0.000 0.436 13 H N -0.735 118.471 119.070 0.226 0.000 2.670 13 H HA 0.338 4.894 4.556 0.000 0.000 0.361 13 H C -2.379 173.067 175.328 0.196 0.000 1.169 13 H CA -2.877 53.275 56.048 0.174 0.000 1.198 13 H CB 1.438 31.284 29.762 0.139 0.000 1.700 13 H HN -0.023 nan 8.280 nan 0.000 0.542 14 P HA 0.015 nan 4.420 nan 0.000 0.263 14 P C -0.488 176.947 177.300 0.226 0.000 1.195 14 P CA 0.068 63.305 63.100 0.228 0.000 0.762 14 P CB 0.242 32.035 31.700 0.154 0.000 0.799 15 A N 3.595 126.581 122.820 0.278 0.000 2.511 15 A HA 0.145 4.465 4.320 0.000 0.000 0.242 15 A C 0.347 178.015 177.584 0.140 0.000 1.069 15 A CA 0.344 52.537 52.037 0.260 0.000 0.763 15 A CB -0.300 18.980 19.000 0.467 0.000 1.001 15 A HN 0.604 nan 8.150 nan 0.000 0.498 16 E N 2.928 123.174 120.200 0.077 0.000 2.343 16 E HA 0.126 4.477 4.350 0.000 0.000 0.260 16 E C -1.086 175.517 176.600 0.005 0.000 0.908 16 E CA -0.776 55.647 56.400 0.038 0.000 0.814 16 E CB 0.510 30.222 29.700 0.020 0.000 1.302 16 E HN 0.734 nan 8.360 nan 0.000 0.408 17 N N 2.985 121.697 118.700 0.021 0.000 2.332 17 N HA 0.006 4.746 4.740 0.000 0.000 0.274 17 N C 0.767 176.266 175.510 -0.019 0.000 1.351 17 N CA 1.737 54.791 53.050 0.006 0.000 0.875 17 N CB 1.049 39.553 38.487 0.028 0.000 1.140 17 N HN 0.932 nan 8.380 nan 0.000 0.489 18 G N 1.331 110.101 108.800 -0.050 0.000 2.541 18 G HA2 -0.247 3.713 3.960 0.000 0.000 0.201 18 G HA3 -0.247 3.713 3.960 0.000 0.000 0.201 18 G C 0.203 175.058 174.900 -0.075 0.000 1.026 18 G CA -0.173 44.897 45.100 -0.051 0.000 0.687 18 G HN 0.590 nan 8.290 nan 0.000 0.492 19 K N 2.763 123.114 120.400 -0.082 0.000 2.322 19 K HA 0.578 4.898 4.320 0.000 0.000 0.283 19 K C 0.981 177.490 176.600 -0.152 0.000 1.042 19 K CA 0.466 56.698 56.287 -0.092 0.000 0.958 19 K CB 0.782 33.242 32.500 -0.066 0.000 0.984 19 K HN 0.688 nan 8.250 nan 0.000 0.473 20 S N 3.627 119.238 115.700 -0.148 0.000 2.568 20 S HA 0.215 4.685 4.470 0.000 0.000 0.282 20 S C 0.133 174.607 174.600 -0.211 0.000 1.338 20 S CA -0.520 57.553 58.200 -0.212 0.000 1.045 20 S CB 0.563 63.655 63.200 -0.180 0.000 0.873 20 S HN 0.759 nan 8.310 nan 0.000 0.516 21 N N -0.058 118.458 118.700 -0.307 0.000 3.418 21 N HA 0.574 5.315 4.740 0.000 0.000 0.316 21 N C -2.112 173.289 175.510 -0.183 0.000 1.601 21 N CA -0.860 52.125 53.050 -0.108 0.000 0.805 21 N CB 1.089 39.531 38.487 -0.075 0.000 1.873 21 N HN 0.615 nan 8.380 nan 0.000 0.615 22 F N 0.900 121.017 119.950 0.278 0.000 2.539 22 F HA 0.465 4.992 4.527 0.000 0.000 0.318 22 F C -0.195 175.544 175.800 -0.101 0.000 1.135 22 F CA -0.751 57.323 58.000 0.124 0.000 0.915 22 F CB 1.616 40.615 39.000 -0.003 0.000 1.176 22 F HN 0.210 nan 8.300 nan 0.000 0.440 23 L N 5.057 126.036 121.223 -0.407 0.000 2.276 23 L HA 0.526 4.866 4.340 0.000 0.000 0.286 23 L C -0.806 175.805 176.870 -0.433 0.000 1.061 23 L CA -0.041 54.265 54.840 -0.891 0.000 0.807 23 L CB 0.280 41.374 42.059 -1.608 0.000 1.177 23 L HN 0.476 nan 8.230 nan 0.000 0.429 24 N N 3.566 121.967 118.700 -0.499 0.000 2.335 24 N HA 0.478 5.218 4.740 0.000 0.000 0.304 24 N C -1.535 173.723 175.510 -0.420 0.000 1.135 24 N CA -0.376 52.411 53.050 -0.439 0.000 0.817 24 N CB 1.941 39.973 38.487 -0.759 0.000 1.294 24 N HN 0.657 nan 8.380 nan 0.000 0.497 25 c N 2.940 121.471 118.600 -0.115 0.000 2.660 25 c HA 0.372 4.942 4.570 0.000 0.000 0.336 25 c C -1.258 172.995 174.090 0.271 0.000 1.058 25 c CA -0.767 55.587 56.329 0.042 0.000 1.368 25 c CB -1.327 41.198 42.510 0.024 0.000 1.884 25 c HN 0.673 nan 8.230 nan 0.000 0.454 26 Y N 5.849 126.269 120.300 0.201 0.000 2.367 26 Y HA 0.648 5.198 4.550 0.000 0.000 0.342 26 Y C -0.487 175.583 175.900 0.285 0.000 0.979 26 Y CA -0.451 57.830 58.100 0.303 0.000 1.161 26 Y CB 1.055 39.747 38.460 0.387 0.000 1.155 26 Y HN 0.521 nan 8.280 nan 0.000 0.503 27 V N 6.809 126.803 119.914 0.134 0.000 2.398 27 V HA 0.655 4.775 4.120 0.000 0.000 0.286 27 V C -0.419 175.711 176.094 0.060 0.000 1.026 27 V CA -0.240 62.093 62.300 0.054 0.000 0.868 27 V CB 1.044 32.917 31.823 0.083 0.000 0.982 27 V HN 0.876 nan 8.190 nan 0.000 0.443 28 S N 2.134 117.836 115.700 0.003 0.000 2.638 28 S HA 0.795 5.266 4.470 0.000 0.000 0.274 28 S C 0.493 175.172 174.600 0.132 0.000 1.157 28 S CA -0.073 58.129 58.200 0.003 0.000 0.826 28 S CB 1.689 64.642 63.200 -0.412 0.000 1.139 28 S HN 2.165 nan 8.310 nan 0.000 0.474 29 G N 0.330 109.153 108.800 0.039 0.000 2.160 29 G HA2 -0.190 3.771 3.960 0.000 0.000 0.251 29 G HA3 -0.190 3.771 3.960 0.000 0.000 0.251 29 G C -0.231 174.751 174.900 0.136 0.000 1.008 29 G CA 0.677 45.817 45.100 0.067 0.000 0.724 29 G HN 1.584 nan 8.290 nan 0.000 0.514 30 F N -1.296 118.709 119.950 0.092 0.000 2.497 30 F HA 0.924 5.451 4.527 0.000 0.000 0.331 30 F C 0.128 176.101 175.800 0.288 0.000 1.060 30 F CA -1.967 56.059 58.000 0.043 0.000 0.989 30 F CB 1.444 40.261 39.000 -0.305 0.000 1.245 30 F HN 0.182 nan 8.300 nan 0.000 0.486 31 H N 0.852 120.212 119.070 0.482 0.000 3.129 31 H HA 0.325 4.881 4.556 0.000 0.000 0.342 31 H C -3.083 172.526 175.328 0.469 0.000 1.092 31 H CA -1.567 54.764 56.048 0.472 0.000 1.310 31 H CB 2.961 32.896 29.762 0.289 0.000 1.932 31 H HN 0.501 nan 8.280 nan 0.000 0.507 32 P HA 0.052 nan 4.420 nan 0.000 0.289 32 P C 0.733 178.102 177.300 0.115 0.000 1.299 32 P CA -0.150 63.090 63.100 0.233 0.000 0.766 32 P CB 0.849 32.651 31.700 0.170 0.000 1.226 33 S N -2.216 113.207 115.700 -0.462 0.000 2.469 33 S HA -0.086 4.384 4.470 0.000 0.000 0.238 33 S C 0.550 175.101 174.600 -0.082 0.000 0.998 33 S CA 0.565 58.356 58.200 -0.683 0.000 0.957 33 S CB -1.007 61.304 63.200 -1.482 0.000 0.764 33 S HN 0.338 nan 8.310 nan 0.000 0.514 34 D N 1.566 121.939 120.400 -0.045 0.000 2.417 34 D HA 0.484 5.124 4.640 0.000 0.000 0.250 34 D C -0.432 175.877 176.300 0.016 0.000 1.166 34 D CA 0.436 54.415 54.000 -0.035 0.000 0.881 34 D CB 0.867 41.619 40.800 -0.080 0.000 1.164 34 D HN 0.433 nan 8.370 nan 0.000 0.467 35 I N 0.923 121.478 120.570 -0.026 0.000 2.785 35 I HA 0.135 4.305 4.170 0.000 0.000 0.293 35 I C -1.435 174.613 176.117 -0.116 0.000 1.446 35 I CA -0.589 60.656 61.300 -0.093 0.000 1.028 35 I CB 2.211 40.006 38.000 -0.342 0.000 1.349 35 I HN 0.113 nan 8.210 nan 0.000 0.438 36 E N 6.181 126.291 120.200 -0.150 0.000 2.145 36 E HA 0.643 4.994 4.350 0.000 0.000 0.270 36 E C -1.896 174.542 176.600 -0.270 0.000 0.906 36 E CA -0.620 55.679 56.400 -0.169 0.000 0.761 36 E CB 1.937 31.562 29.700 -0.124 0.000 1.116 36 E HN 0.414 nan 8.360 nan 0.000 0.408 37 V N 4.451 124.115 119.914 -0.417 0.000 2.638 37 V HA 0.420 4.540 4.120 0.000 0.000 0.306 37 V C -0.813 174.984 176.094 -0.494 0.000 1.052 37 V CA -0.913 61.020 62.300 -0.612 0.000 0.885 37 V CB 2.100 33.146 31.823 -1.295 0.000 0.999 37 V HN 0.680 nan 8.190 nan 0.000 0.424 38 D N 3.897 124.107 120.400 -0.316 0.000 2.780 38 D HA 0.529 5.169 4.640 0.000 0.000 0.242 38 D C -0.837 175.381 176.300 -0.137 0.000 1.135 38 D CA -0.333 53.554 54.000 -0.187 0.000 0.859 38 D CB 2.972 43.701 40.800 -0.117 0.000 1.530 38 D HN 0.294 nan 8.370 nan 0.000 0.493 39 L N 1.857 123.025 121.223 -0.091 0.000 2.292 39 L HA 0.462 4.802 4.340 0.000 0.000 0.284 39 L C -0.100 176.765 176.870 -0.009 0.000 1.065 39 L CA -0.618 54.188 54.840 -0.057 0.000 0.806 39 L CB 0.904 42.921 42.059 -0.071 0.000 1.175 39 L HN 0.133 nan 8.230 nan 0.000 0.431 40 L N 3.570 124.811 121.223 0.030 0.000 2.330 40 L HA 0.575 4.916 4.340 0.000 0.000 0.271 40 L C -0.317 176.613 176.870 0.099 0.000 1.013 40 L CA -0.784 54.083 54.840 0.045 0.000 0.816 40 L CB 1.931 44.002 42.059 0.020 0.000 1.287 40 L HN 0.515 nan 8.230 nan 0.000 0.435 41 K N 2.700 123.116 120.400 0.028 0.000 2.604 41 K HA 0.267 4.587 4.320 0.000 0.000 0.247 41 K C -0.776 175.751 176.600 -0.122 0.000 0.956 41 K CA -0.456 55.769 56.287 -0.104 0.000 0.896 41 K CB 0.580 33.084 32.500 0.008 0.000 1.131 41 K HN 0.672 nan 8.250 nan 0.000 0.440 42 N N 3.322 121.924 118.700 -0.163 0.000 2.727 42 N HA -0.206 4.534 4.740 0.000 0.000 0.251 42 N C 0.595 176.076 175.510 -0.049 0.000 1.040 42 N CA 1.383 54.375 53.050 -0.096 0.000 0.712 42 N CB -1.240 37.192 38.487 -0.090 0.000 0.912 42 N HN 1.124 nan 8.380 nan 0.000 0.545 43 G N -0.649 108.132 108.800 -0.033 0.000 2.412 43 G HA2 -0.396 3.564 3.960 0.000 0.000 0.252 43 G HA3 -0.396 3.564 3.960 0.000 0.000 0.252 43 G C 0.027 174.918 174.900 -0.015 0.000 1.038 43 G CA 1.084 46.174 45.100 -0.017 0.000 0.628 43 G HN 0.637 nan 8.290 nan 0.000 0.531 44 E N 0.562 120.752 120.200 -0.017 0.000 2.283 44 E HA 0.560 4.911 4.350 0.000 0.000 0.278 44 E C 0.722 177.320 176.600 -0.003 0.000 1.027 44 E CA -0.875 55.519 56.400 -0.010 0.000 0.843 44 E CB 0.433 30.128 29.700 -0.009 0.000 1.062 44 E HN 0.370 nan 8.360 nan 0.000 0.401 45 R N 4.109 124.605 120.500 -0.006 0.000 2.522 45 R HA 0.087 4.427 4.340 0.000 0.000 0.284 45 R C -0.438 175.865 176.300 0.004 0.000 1.032 45 R CA -0.034 56.062 56.100 -0.007 0.000 1.049 45 R CB 0.252 30.541 30.300 -0.018 0.000 0.956 45 R HN 0.546 nan 8.270 nan 0.000 0.422 46 I N 4.250 124.826 120.570 0.010 0.000 2.337 46 I HA 0.023 4.193 4.170 0.000 0.000 0.291 46 I C 0.996 177.116 176.117 0.006 0.000 1.046 46 I CA 0.004 61.315 61.300 0.019 0.000 1.324 46 I CB 1.537 39.554 38.000 0.028 0.000 1.409 46 I HN 0.703 nan 8.210 nan 0.000 0.494 47 E N 4.608 124.814 120.200 0.009 0.000 2.385 47 E HA -0.006 4.344 4.350 0.000 0.000 0.194 47 E C 0.391 176.995 176.600 0.007 0.000 1.013 47 E CA 0.846 57.249 56.400 0.005 0.000 0.866 47 E CB 0.318 30.022 29.700 0.006 0.000 0.832 47 E HN 0.211 nan 8.360 nan 0.000 0.500 48 K N 0.963 121.370 120.400 0.011 0.000 2.502 48 K HA 0.205 4.525 4.320 0.000 0.000 0.244 48 K C -1.029 175.571 176.600 -0.001 0.000 1.249 48 K CA -0.210 56.084 56.287 0.012 0.000 1.193 48 K CB 0.327 32.841 32.500 0.023 0.000 1.674 48 K HN -0.102 nan 8.250 nan 0.000 0.302 49 V N 1.173 121.078 119.914 -0.015 0.000 2.525 49 V HA 0.254 4.374 4.120 0.000 0.000 0.299 49 V C 0.134 176.169 176.094 -0.100 0.000 1.034 49 V CA -0.911 61.358 62.300 -0.052 0.000 0.863 49 V CB 2.464 34.280 31.823 -0.012 0.000 0.999 49 V HN 0.336 nan 8.190 nan 0.000 0.423 50 E N 2.733 122.750 120.200 -0.306 0.000 2.239 50 E HA 0.623 4.974 4.350 0.000 0.000 0.261 50 E C -1.096 175.066 176.600 -0.730 0.000 1.016 50 E CA -0.474 55.667 56.400 -0.433 0.000 0.882 50 E CB 2.230 31.651 29.700 -0.466 0.000 1.190 50 E HN 1.000 nan 8.360 nan 0.000 0.415 51 H N -2.858 115.808 119.070 -0.674 0.000 3.012 51 H HA 0.468 5.025 4.556 0.000 0.000 0.367 51 H C -0.282 174.903 175.328 -0.238 0.000 1.211 51 H CA -0.783 54.877 56.048 -0.648 0.000 1.139 51 H CB 0.732 29.821 29.762 -1.121 0.000 1.838 51 H HN 0.393 nan 8.280 nan 0.000 0.550 52 S N 0.842 116.477 115.700 -0.109 0.000 2.641 52 S HA 0.085 4.555 4.470 0.000 0.000 0.251 52 S C -0.249 174.246 174.600 -0.175 0.000 1.332 52 S CA -0.273 57.898 58.200 -0.049 0.000 0.968 52 S CB 0.268 63.524 63.200 0.094 0.000 0.987 52 S HN 0.712 nan 8.310 nan 0.000 0.587 53 D N 0.281 120.629 120.400 -0.087 0.000 2.233 53 D HA 0.461 5.102 4.640 0.000 0.000 0.240 53 D C -0.241 176.044 176.300 -0.025 0.000 1.074 53 D CA -0.501 53.456 54.000 -0.071 0.000 0.838 53 D CB 0.913 41.675 40.800 -0.063 0.000 1.124 53 D HN 0.491 nan 8.370 nan 0.000 0.475 54 L N 2.854 124.090 121.223 0.021 0.000 2.581 54 L HA 0.142 4.482 4.340 0.000 0.000 0.299 54 L C -0.032 176.834 176.870 -0.007 0.000 1.261 54 L CA 1.112 55.974 54.840 0.037 0.000 0.866 54 L CB -0.135 41.972 42.059 0.082 0.000 1.113 54 L HN 0.655 nan 8.230 nan 0.000 0.514 55 S N 2.496 118.143 115.700 -0.087 0.000 2.643 55 S HA 0.748 5.218 4.470 0.000 0.000 0.266 55 S C -0.941 173.501 174.600 -0.264 0.000 1.130 55 S CA -0.574 57.516 58.200 -0.183 0.000 0.817 55 S CB 0.913 63.898 63.200 -0.357 0.000 1.107 55 S HN 0.895 nan 8.310 nan 0.000 0.471 56 F N -1.210 118.593 119.950 -0.244 0.000 2.662 56 F HA 0.924 5.451 4.527 0.000 0.000 0.312 56 F C -0.290 175.581 175.800 0.119 0.000 1.113 56 F CA -0.980 56.934 58.000 -0.142 0.000 0.951 56 F CB 1.003 39.689 39.000 -0.522 0.000 1.344 56 F HN 0.612 nan 8.300 nan 0.000 0.462 57 S N 0.928 116.805 115.700 0.296 0.000 2.686 57 S HA 0.259 4.729 4.470 0.000 0.000 0.270 57 S C 0.961 175.520 174.600 -0.068 0.000 1.194 57 S CA -0.867 57.376 58.200 0.071 0.000 0.990 57 S CB 0.975 64.192 63.200 0.028 0.000 1.029 57 S HN 0.592 nan 8.310 nan 0.000 0.560 58 K N 1.832 122.118 120.400 -0.191 0.000 2.160 58 K HA -0.146 4.175 4.320 0.000 0.000 0.206 58 K C 1.225 177.495 176.600 -0.550 0.000 1.047 58 K CA 1.366 57.432 56.287 -0.367 0.000 0.930 58 K CB -0.676 31.674 32.500 -0.251 0.000 0.720 58 K HN 0.744 nan 8.250 nan 0.000 0.450 59 D N -1.203 119.027 120.400 -0.283 0.000 2.352 59 D HA -0.164 4.476 4.640 0.000 0.000 0.232 59 D C 0.200 176.487 176.300 -0.022 0.000 1.055 59 D CA 0.026 53.919 54.000 -0.177 0.000 0.891 59 D CB -0.294 40.492 40.800 -0.023 0.000 0.897 59 D HN 0.397 nan 8.370 nan 0.000 0.529 60 W N 0.101 121.440 121.300 0.064 0.000 1.446 60 W HA -0.292 4.368 4.660 0.000 0.000 0.238 60 W C 0.648 177.034 176.519 -0.221 0.000 0.976 60 W CA 0.493 57.785 57.345 -0.088 0.000 0.404 60 W CB -2.278 27.108 29.460 -0.124 0.000 1.980 60 W HN 0.207 nan 8.180 nan 0.000 1.274 61 S N 1.294 117.061 115.700 0.111 0.000 2.564 61 S HA 0.518 4.988 4.470 0.000 0.000 0.278 61 S C -0.057 174.470 174.600 -0.122 0.000 1.333 61 S CA -0.484 57.730 58.200 0.024 0.000 1.048 61 S CB 0.614 63.858 63.200 0.073 0.000 0.900 61 S HN 0.089 nan 8.310 nan 0.000 0.505 62 F N 1.850 121.602 119.950 -0.331 0.000 2.368 62 F HA 0.609 5.136 4.527 0.000 0.000 0.315 62 F C 0.256 175.720 175.800 -0.559 0.000 1.145 62 F CA -0.580 57.149 58.000 -0.452 0.000 1.095 62 F CB 0.707 39.307 39.000 -0.667 0.000 1.286 62 F HN 0.780 nan 8.300 nan 0.000 0.530 63 Y N -1.101 119.159 120.300 -0.066 0.000 2.581 63 Y HA 0.811 5.361 4.550 0.000 0.000 0.337 63 Y C -2.034 174.056 175.900 0.318 0.000 1.108 63 Y CA -1.700 56.446 58.100 0.078 0.000 1.033 63 Y CB 1.115 39.643 38.460 0.113 0.000 1.318 63 Y HN 0.497 nan 8.280 nan 0.000 0.459 64 L N 2.814 124.382 121.223 0.574 0.000 2.469 64 L HA 0.616 4.956 4.340 0.000 0.000 0.256 64 L C -1.861 175.386 176.870 0.628 0.000 1.006 64 L CA -1.179 53.965 54.840 0.507 0.000 0.832 64 L CB 2.834 45.188 42.059 0.491 0.000 1.421 64 L HN 0.767 nan 8.230 nan 0.000 0.410 65 L N 1.275 122.767 121.223 0.448 0.000 2.376 65 L HA 0.568 4.908 4.340 0.000 0.000 0.275 65 L C -1.594 175.441 176.870 0.276 0.000 0.987 65 L CA 0.016 55.128 54.840 0.454 0.000 0.828 65 L CB 1.374 43.642 42.059 0.349 0.000 1.249 65 L HN 0.254 nan 8.230 nan 0.000 0.409 66 Y N 4.983 125.410 120.300 0.211 0.000 2.361 66 Y HA 0.666 5.216 4.550 0.000 0.000 0.332 66 Y C -0.602 175.341 175.900 0.072 0.000 1.101 66 Y CA -0.279 57.861 58.100 0.067 0.000 1.137 66 Y CB 1.550 40.005 38.460 -0.009 0.000 1.207 66 Y HN 0.583 nan 8.280 nan 0.000 0.463 67 Y N -1.219 119.133 120.300 0.086 0.000 2.571 67 Y HA 0.757 5.307 4.550 0.000 0.000 0.341 67 Y C -0.935 174.981 175.900 0.027 0.000 1.076 67 Y CA -1.276 56.826 58.100 0.003 0.000 1.029 67 Y CB 1.885 40.332 38.460 -0.022 0.000 1.308 67 Y HN 0.522 nan 8.280 nan 0.000 0.461 68 T N 1.267 115.910 114.554 0.147 0.000 3.041 68 T HA 0.296 4.646 4.350 0.000 0.000 0.321 68 T C -1.570 173.182 174.700 0.086 0.000 1.184 68 T CA -0.555 61.597 62.100 0.087 0.000 1.050 68 T CB 1.409 70.242 68.868 -0.057 0.000 1.159 68 T HN 0.925 nan 8.240 nan 0.000 0.469 69 E N 3.533 123.797 120.200 0.106 0.000 2.360 69 E HA 0.541 4.892 4.350 0.000 0.000 0.269 69 E C -0.635 175.969 176.600 0.005 0.000 1.022 69 E CA -0.313 56.001 56.400 -0.143 0.000 0.887 69 E CB 0.320 29.867 29.700 -0.255 0.000 0.990 69 E HN 0.452 nan 8.360 nan 0.000 0.426 70 F N 0.488 120.223 119.950 -0.358 0.000 2.745 70 F HA 0.595 5.122 4.527 0.000 0.000 0.316 70 F C -1.430 174.232 175.800 -0.229 0.000 1.155 70 F CA -1.434 56.402 58.000 -0.273 0.000 0.937 70 F CB 1.117 39.877 39.000 -0.400 0.000 1.361 70 F HN 0.170 nan 8.300 nan 0.000 0.472 71 T N 3.097 117.396 114.554 -0.425 0.000 2.892 71 T HA 0.523 4.873 4.350 0.000 0.000 0.311 71 T C -2.785 171.652 174.700 -0.438 0.000 1.033 71 T CA -1.035 60.789 62.100 -0.460 0.000 0.991 71 T CB 1.335 70.089 68.868 -0.190 0.000 0.981 71 T HN 0.369 nan 8.240 nan 0.000 0.457 72 P HA 0.246 nan 4.420 nan 0.000 0.270 72 P C 0.059 177.376 177.300 0.029 0.000 1.221 72 P CA -0.076 62.921 63.100 -0.172 0.000 0.788 72 P CB 0.513 32.184 31.700 -0.047 0.000 0.904 73 T N -3.629 111.025 114.554 0.166 0.000 2.681 73 T HA 0.293 4.644 4.350 0.000 0.000 0.296 73 T C 0.727 175.507 174.700 0.134 0.000 1.157 73 T CA -0.640 61.528 62.100 0.113 0.000 1.025 73 T CB 1.432 70.357 68.868 0.095 0.000 1.441 73 T HN 0.379 nan 8.240 nan 0.000 0.504 74 E N 0.328 120.579 120.200 0.085 0.000 2.033 74 E HA -0.084 4.266 4.350 0.000 0.000 0.189 74 E C 1.897 178.538 176.600 0.069 0.000 0.979 74 E CA 0.832 57.274 56.400 0.070 0.000 0.802 74 E CB 0.012 29.737 29.700 0.042 0.000 0.763 74 E HN 0.588 nan 8.360 nan 0.000 0.449 75 K N 0.757 121.189 120.400 0.054 0.000 2.243 75 K HA -0.012 4.308 4.320 0.000 0.000 0.201 75 K C -0.144 176.474 176.600 0.030 0.000 1.051 75 K CA 0.402 56.710 56.287 0.035 0.000 0.970 75 K CB -0.471 32.040 32.500 0.019 0.000 0.755 75 K HN -0.047 nan 8.250 nan 0.000 0.465 76 D N 2.579 123.003 120.400 0.040 0.000 2.472 76 D HA 0.068 4.708 4.640 0.000 0.000 0.237 76 D C -0.619 175.650 176.300 -0.051 0.000 1.141 76 D CA 0.589 54.564 54.000 -0.042 0.000 0.875 76 D CB 0.599 41.386 40.800 -0.022 0.000 1.192 76 D HN 0.164 nan 8.370 nan 0.000 0.450 77 E N 0.672 120.740 120.200 -0.220 0.000 2.238 77 E HA 0.459 4.810 4.350 0.000 0.000 0.267 77 E C -1.002 175.401 176.600 -0.329 0.000 0.887 77 E CA -0.756 55.582 56.400 -0.104 0.000 0.769 77 E CB 1.446 31.128 29.700 -0.030 0.000 1.187 77 E HN 0.319 nan 8.360 nan 0.000 0.416 78 Y N 0.396 120.848 120.300 0.253 0.000 2.512 78 Y HA 0.766 5.317 4.550 0.000 0.000 0.348 78 Y C -0.133 175.864 175.900 0.162 0.000 0.990 78 Y CA -0.746 57.447 58.100 0.155 0.000 1.033 78 Y CB 2.372 40.872 38.460 0.067 0.000 1.259 78 Y HN 0.608 nan 8.280 nan 0.000 0.461 79 A N 0.467 123.425 122.820 0.230 0.000 2.599 79 A HA 0.693 5.013 4.320 0.000 0.000 0.290 79 A C -1.935 175.691 177.584 0.071 0.000 1.101 79 A CA -0.740 51.387 52.037 0.150 0.000 0.674 79 A CB 1.188 20.248 19.000 0.101 0.000 1.277 79 A HN 0.815 nan 8.150 nan 0.000 0.419 80 c N 0.992 119.618 118.600 0.044 0.000 2.369 80 c HA 0.767 5.337 4.570 0.000 0.000 0.322 80 c C -0.063 174.004 174.090 -0.038 0.000 1.258 80 c CA -0.491 55.828 56.329 -0.017 0.000 1.487 80 c CB 0.336 42.837 42.510 -0.016 0.000 2.165 80 c HN 0.793 nan 8.230 nan 0.000 0.483 81 R N 4.437 124.891 120.500 -0.077 0.000 2.294 81 R HA 0.741 5.081 4.340 0.000 0.000 0.319 81 R C -1.553 174.667 176.300 -0.133 0.000 0.984 81 R CA -0.224 55.827 56.100 -0.083 0.000 0.861 81 R CB 1.441 31.697 30.300 -0.074 0.000 1.104 81 R HN 0.650 nan 8.270 nan 0.000 0.451 82 V N 4.304 124.149 119.914 -0.116 0.000 2.577 82 V HA 0.319 4.439 4.120 0.000 0.000 0.303 82 V C -0.834 175.195 176.094 -0.108 0.000 1.042 82 V CA -0.998 61.211 62.300 -0.152 0.000 0.872 82 V CB 2.106 33.829 31.823 -0.168 0.000 0.998 82 V HN 0.793 nan 8.190 nan 0.000 0.423 83 N N 2.599 121.233 118.700 -0.110 0.000 2.361 83 N HA 0.659 5.400 4.740 0.000 0.000 0.302 83 N C -1.019 174.481 175.510 -0.017 0.000 1.074 83 N CA -0.644 52.370 53.050 -0.060 0.000 0.850 83 N CB 1.344 39.791 38.487 -0.067 0.000 1.228 83 N HN 0.836 nan 8.380 nan 0.000 0.491 84 H N 0.739 119.740 119.070 -0.115 0.000 3.064 84 H HA 0.133 4.689 4.556 0.000 0.000 0.352 84 H C 0.118 175.417 175.328 -0.049 0.000 1.260 84 H CA -0.546 55.437 56.048 -0.107 0.000 1.160 84 H CB 1.731 31.410 29.762 -0.139 0.000 1.879 84 H HN 0.344 nan 8.280 nan 0.000 0.544 85 V N 3.139 122.732 119.914 -0.535 0.000 2.660 85 V HA -0.213 3.907 4.120 0.000 0.000 0.257 85 V C 1.916 177.962 176.094 -0.081 0.000 1.088 85 V CA 3.008 65.141 62.300 -0.278 0.000 1.106 85 V CB -0.589 31.050 31.823 -0.307 0.000 0.686 85 V HN 0.871 nan 8.190 nan 0.000 0.481 86 T N -2.409 112.193 114.554 0.081 0.000 3.129 86 T HA 0.265 4.615 4.350 0.000 0.000 0.251 86 T C 0.360 175.126 174.700 0.110 0.000 1.117 86 T CA -0.047 62.148 62.100 0.159 0.000 1.034 86 T CB -0.337 68.701 68.868 0.284 0.000 0.968 86 T HN 0.350 nan 8.240 nan 0.000 0.526 87 L N 1.493 122.765 121.223 0.081 0.000 2.313 87 L HA 0.431 4.771 4.340 0.000 0.000 0.283 87 L C 1.086 177.967 176.870 0.018 0.000 1.013 87 L CA -0.816 54.052 54.840 0.047 0.000 0.816 87 L CB 1.907 43.992 42.059 0.043 0.000 1.236 87 L HN 0.046 nan 8.230 nan 0.000 0.419 88 S N 1.626 117.335 115.700 0.015 0.000 2.399 88 S HA -0.113 4.357 4.470 0.000 0.000 0.231 88 S C 0.388 174.988 174.600 -0.000 0.000 1.022 88 S CA 0.931 59.135 58.200 0.006 0.000 0.983 88 S CB -0.186 63.019 63.200 0.008 0.000 0.803 88 S HN 0.762 nan 8.310 nan 0.000 0.480 89 Q N -0.228 119.572 119.800 0.000 0.000 2.418 89 Q HA 0.525 4.865 4.340 0.000 0.000 0.282 89 Q C -3.517 172.478 176.000 -0.008 0.000 1.044 89 Q CA -2.611 53.189 55.803 -0.006 0.000 0.813 89 Q CB 0.694 29.430 28.738 -0.004 0.000 1.428 89 Q HN -0.134 nan 8.270 nan 0.000 0.402 90 P HA -0.026 nan 4.420 nan 0.000 0.264 90 P C -1.082 176.206 177.300 -0.020 0.000 1.183 90 P CA 0.167 63.252 63.100 -0.025 0.000 0.763 90 P CB 0.438 32.118 31.700 -0.032 0.000 0.807 91 K N 3.471 123.856 120.400 -0.026 0.000 2.227 91 K HA 0.422 4.742 4.320 0.000 0.000 0.280 91 K C -0.426 176.163 176.600 -0.019 0.000 1.041 91 K CA -0.364 55.912 56.287 -0.017 0.000 0.905 91 K CB 0.319 32.807 32.500 -0.020 0.000 1.068 91 K HN 0.430 nan 8.250 nan 0.000 0.470 92 I N 3.947 124.515 120.570 -0.003 0.000 2.436 92 I HA 0.291 4.461 4.170 0.000 0.000 0.289 92 I C -0.813 175.320 176.117 0.026 0.000 1.010 92 I CA -1.181 60.123 61.300 0.006 0.000 1.098 92 I CB 1.968 39.972 38.000 0.006 0.000 1.266 92 I HN 0.182 nan 8.210 nan 0.000 0.434 93 V N 6.355 126.294 119.914 0.042 0.000 2.483 93 V HA 0.307 4.427 4.120 0.000 0.000 0.297 93 V C -0.041 176.116 176.094 0.105 0.000 1.027 93 V CA -0.934 61.409 62.300 0.070 0.000 0.855 93 V CB 1.820 33.692 31.823 0.082 0.000 0.995 93 V HN 0.659 nan 8.190 nan 0.000 0.424 94 K N 3.207 123.673 120.400 0.109 0.000 2.237 94 K HA 0.202 4.522 4.320 0.000 0.000 0.270 94 K C -0.512 176.225 176.600 0.228 0.000 1.015 94 K CA -0.442 55.937 56.287 0.153 0.000 0.949 94 K CB 1.160 33.723 32.500 0.106 0.000 0.976 94 K HN 0.658 nan 8.250 nan 0.000 0.472 95 W N 4.024 125.388 121.300 0.108 0.000 2.368 95 W HA 0.030 4.690 4.660 0.000 0.000 0.316 95 W C -0.578 176.023 176.519 0.136 0.000 1.375 95 W CA -0.075 57.347 57.345 0.129 0.000 1.261 95 W CB 0.361 29.917 29.460 0.159 0.000 1.298 95 W HN 0.442 nan 8.180 nan 0.000 0.539 96 D N 5.873 126.066 120.400 -0.345 0.000 2.461 96 D HA 0.132 4.772 4.640 0.000 0.000 0.240 96 D C 1.433 177.337 176.300 -0.661 0.000 1.094 96 D CA -0.394 53.339 54.000 -0.445 0.000 0.868 96 D CB 0.753 41.461 40.800 -0.154 0.000 1.062 96 D HN 0.668 nan 8.370 nan 0.000 0.530 97 R N 2.503 122.398 120.500 -1.009 0.000 2.198 97 R HA -0.185 4.155 4.340 0.000 0.000 0.258 97 R C 0.120 176.297 176.300 -0.205 0.000 1.173 97 R CA 1.674 57.377 56.100 -0.660 0.000 0.991 97 R CB 0.226 30.227 30.300 -0.498 0.000 0.879 97 R HN 0.402 nan 8.270 nan 0.000 0.460 98 D N -0.741 119.556 120.400 -0.172 0.000 2.328 98 D HA 0.102 4.742 4.640 0.000 0.000 0.221 98 D C 0.446 176.731 176.300 -0.025 0.000 1.072 98 D CA 0.563 54.525 54.000 -0.065 0.000 0.850 98 D CB 0.361 41.126 40.800 -0.058 0.000 0.922 98 D HN 0.299 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.591 119.600 -0.015 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.321 55.300 0.034 0.000 0.988 99 M CB 0.000 32.615 32.600 0.025 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411