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 2wrl_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.620 176.600 0.033 0.000 0.988 3 K CA 0.000 56.322 56.287 0.059 0.000 0.838 3 K CB 0.000 32.530 32.500 0.051 0.000 1.064 4 V N 0.646 120.571 119.914 0.018 0.000 2.769 4 V HA 0.564 4.684 4.120 -0.000 0.000 0.312 4 V C -0.702 175.393 176.094 0.002 0.000 1.058 4 V CA -0.697 61.602 62.300 -0.000 0.000 0.952 4 V CB 1.629 33.446 31.823 -0.010 0.000 1.019 4 V HN 0.786 nan 8.190 nan 0.000 0.445 5 C N 4.864 124.149 119.300 -0.024 0.000 2.499 5 C HA 0.379 4.839 4.460 -0.000 0.000 0.386 5 C C 1.555 176.525 174.990 -0.034 0.000 1.293 5 C CA -0.129 58.868 59.018 -0.035 0.000 1.884 5 C CB -0.394 27.287 27.740 -0.098 0.000 2.509 5 C HN 1.049 nan 8.230 nan 0.000 0.566 6 E N 3.131 123.334 120.200 0.005 0.000 2.510 6 E HA -0.130 4.220 4.350 -0.000 0.000 0.202 6 E C 0.656 177.237 176.600 -0.032 0.000 1.072 6 E CA 0.922 57.332 56.400 0.017 0.000 0.883 6 E CB 0.206 29.967 29.700 0.102 0.000 0.818 6 E HN 0.717 nan 8.360 nan 0.000 0.548 7 I N -0.858 119.676 120.570 -0.060 0.000 3.809 7 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 7 I C 2.108 178.187 176.117 -0.063 0.000 1.119 7 I CA 0.682 61.959 61.300 -0.039 0.000 1.597 7 I CB -0.616 37.403 38.000 0.031 0.000 1.605 7 I HN -0.068 nan 8.210 nan 0.000 0.441 8 S N 0.910 116.433 115.700 -0.294 0.000 2.469 8 S HA -0.005 4.465 4.470 -0.000 0.000 0.238 8 S C 1.919 176.401 174.600 -0.197 0.000 0.998 8 S CA 0.928 58.856 58.200 -0.453 0.000 0.957 8 S CB -0.888 61.582 63.200 -1.216 0.000 0.764 8 S HN 0.825 nan 8.310 nan 0.000 0.514 9 G N 1.327 110.040 108.800 -0.145 0.000 2.220 9 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.269 9 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.269 9 G C 0.106 174.958 174.900 -0.079 0.000 0.977 9 G CA 0.537 45.588 45.100 -0.081 0.000 0.634 9 G HN 0.667 nan 8.290 nan 0.000 0.539 10 K N 0.876 121.208 120.400 -0.112 0.000 2.559 10 K HA 0.280 4.600 4.320 -0.000 0.000 0.279 10 K C 1.082 177.647 176.600 -0.060 0.000 0.967 10 K CA 0.984 57.221 56.287 -0.083 0.000 1.000 10 K CB 0.208 32.652 32.500 -0.092 0.000 0.890 10 K HN 0.768 nan 8.250 nan 0.000 0.501 11 R N 1.634 122.101 120.500 -0.055 0.000 2.885 11 R HA 0.509 4.849 4.340 -0.000 0.000 0.260 11 R C -2.920 173.327 176.300 -0.088 0.000 1.107 11 R CA -2.084 53.982 56.100 -0.057 0.000 0.978 11 R CB 0.411 30.679 30.300 -0.055 0.000 1.227 11 R HN 0.350 nan 8.270 nan 0.000 0.473 12 P HA 0.224 nan 4.420 nan 0.000 0.281 12 P C -0.308 176.862 177.300 -0.217 0.000 1.252 12 P CA -0.326 62.613 63.100 -0.270 0.000 0.778 12 P CB 0.953 32.287 31.700 -0.610 0.000 0.895 13 I N 0.840 121.308 120.570 -0.170 0.000 2.676 13 I HA 0.511 4.681 4.170 -0.000 0.000 0.309 13 I C -0.351 175.701 176.117 -0.109 0.000 0.990 13 I CA -1.349 59.883 61.300 -0.112 0.000 1.168 13 I CB 1.789 39.749 38.000 -0.066 0.000 1.343 13 I HN -0.029 nan 8.210 nan 0.000 0.482 14 V N 3.952 123.822 119.914 -0.075 0.000 2.732 14 V HA 0.722 4.842 4.120 -0.000 0.000 0.297 14 V C 0.652 176.727 176.094 -0.032 0.000 1.060 14 V CA 0.152 62.419 62.300 -0.054 0.000 1.038 14 V CB 0.544 32.343 31.823 -0.040 0.000 1.003 14 V HN 1.033 nan 8.190 nan 0.000 0.481 15 A N 3.823 126.632 122.820 -0.018 0.000 2.567 15 A HA 0.806 5.126 4.320 -0.000 0.000 0.289 15 A C -1.038 176.547 177.584 0.002 0.000 1.177 15 A CA -0.825 51.209 52.037 -0.005 0.000 0.694 15 A CB 1.778 20.780 19.000 0.003 0.000 1.292 15 A HN 0.659 nan 8.150 nan 0.000 0.425 16 N N 0.277 118.980 118.700 0.005 0.000 2.295 16 N HA 0.403 5.143 4.740 -0.000 0.000 0.293 16 N C -1.330 174.187 175.510 0.010 0.000 1.040 16 N CA -0.236 52.818 53.050 0.007 0.000 0.840 16 N CB 2.073 40.562 38.487 0.004 0.000 1.468 16 N HN 0.532 nan 8.380 nan 0.000 0.478 17 S N 2.530 118.237 115.700 0.012 0.000 2.400 17 S HA 0.383 4.853 4.470 -0.000 0.000 0.295 17 S C -0.169 174.437 174.600 0.010 0.000 1.113 17 S CA -0.522 57.686 58.200 0.013 0.000 1.064 17 S CB -0.475 62.734 63.200 0.015 0.000 0.990 17 S HN 0.314 nan 8.310 nan 0.000 0.502 18 I N 5.016 125.591 120.570 0.009 0.000 2.353 18 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 18 I C 0.093 176.214 176.117 0.007 0.000 0.992 18 I CA 0.157 61.461 61.300 0.007 0.000 1.268 18 I CB 1.648 39.651 38.000 0.006 0.000 1.387 18 I HN 0.521 nan 8.210 nan 0.000 0.478 19 Q N 6.839 126.643 119.800 0.006 0.000 2.523 19 Q HA 0.425 4.765 4.340 -0.000 0.000 0.251 19 Q C -0.532 175.471 176.000 0.004 0.000 1.033 19 Q CA -0.475 55.331 55.803 0.005 0.000 0.746 19 Q CB 1.470 30.212 28.738 0.006 0.000 1.189 19 Q HN 0.553 nan 8.270 nan 0.000 0.508 20 R N 0.232 120.734 120.500 0.004 0.000 2.608 20 R HA 0.594 4.934 4.340 -0.000 0.000 0.255 20 R C 0.848 177.150 176.300 0.003 0.000 1.086 20 R CA -0.333 55.769 56.100 0.003 0.000 1.125 20 R CB 1.489 31.791 30.300 0.003 0.000 1.193 20 R HN 0.355 nan 8.270 nan 0.000 0.553 21 R N -0.652 119.849 120.500 0.003 0.000 2.867 21 R HA 0.392 4.732 4.340 -0.000 0.000 0.094 21 R C 0.152 176.453 176.300 0.002 0.000 0.651 21 R CA -0.377 55.725 56.100 0.003 0.000 0.468 21 R CB -0.607 29.694 30.300 0.002 0.000 0.402 21 R HN 0.706 nan 8.270 nan 0.000 0.328 22 G N 1.907 110.708 108.800 0.002 0.000 2.625 22 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.311 22 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.311 22 G C -0.552 174.349 174.900 0.002 0.000 1.324 22 G CA 0.445 45.547 45.100 0.002 0.000 0.918 22 G HN 0.485 nan 8.290 nan 0.000 0.556 23 K N 0.104 120.505 120.400 0.002 0.000 2.425 23 K HA 0.626 4.946 4.320 -0.000 0.000 0.259 23 K C 0.665 177.266 176.600 0.002 0.000 0.978 23 K CA -0.085 56.203 56.287 0.002 0.000 0.883 23 K CB 0.759 33.260 32.500 0.001 0.000 1.110 23 K HN 1.419 nan 8.250 nan 0.000 0.436 24 A N 4.049 126.870 122.820 0.002 0.000 2.632 24 A HA -0.104 4.216 4.320 -0.000 0.000 0.231 24 A C 0.792 178.377 177.584 0.001 0.000 1.027 24 A CA 0.655 52.693 52.037 0.002 0.000 0.759 24 A CB 0.206 19.207 19.000 0.002 0.000 0.939 24 A HN 1.005 nan 8.150 nan 0.000 0.505 25 K N 1.235 121.635 120.400 0.001 0.000 2.001 25 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 25 K C 2.231 178.832 176.600 0.001 0.000 1.048 25 K CA 1.804 58.092 56.287 0.001 0.000 0.932 25 K CB -0.214 32.287 32.500 0.001 0.000 0.715 25 K HN 0.879 nan 8.250 nan 0.000 0.437 26 R N 1.635 122.136 120.500 0.001 0.000 2.174 26 R HA -0.172 4.168 4.340 -0.000 0.000 0.253 26 R C 0.107 176.408 176.300 0.001 0.000 1.165 26 R CA 1.410 57.511 56.100 0.001 0.000 0.984 26 R CB -0.484 29.817 30.300 0.001 0.000 0.873 26 R HN 0.268 nan 8.270 nan 0.000 0.456 27 E N -0.442 119.759 120.200 0.001 0.000 2.264 27 E HA 0.448 4.798 4.350 -0.000 0.000 0.260 27 E C 0.611 177.212 176.600 0.001 0.000 0.961 27 E CA -0.800 55.601 56.400 0.001 0.000 0.834 27 E CB 0.918 30.619 29.700 0.001 0.000 1.230 27 E HN 0.170 nan 8.360 nan 0.000 0.412 28 G N 0.584 109.385 108.800 0.001 0.000 2.686 28 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.359 28 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.359 28 G C 0.550 175.451 174.900 0.001 0.000 1.222 28 G CA 0.692 45.793 45.100 0.001 0.000 0.956 28 G HN 0.958 nan 8.290 nan 0.000 0.565 29 G N -3.878 104.923 108.800 0.001 0.000 2.726 29 G HA2 0.613 4.573 3.960 -0.000 0.000 0.198 29 G HA3 0.613 4.573 3.960 -0.000 0.000 0.198 29 G C 1.219 176.120 174.900 0.001 0.000 1.195 29 G CA 2.413 47.513 45.100 0.001 0.000 0.951 29 G HN 2.333 nan 8.290 nan 0.000 0.532 30 V N -1.743 118.172 119.914 0.001 0.000 0.612 30 V HA 0.053 4.173 4.120 -0.000 0.000 0.092 30 V C 1.701 177.796 176.094 0.001 0.000 1.656 30 V CA 2.646 64.947 62.300 0.001 0.000 3.336 30 V CB -1.790 30.034 31.823 0.001 0.000 0.614 30 V HN 3.063 nan 8.190 nan 0.000 0.629 31 G N -0.602 108.199 108.800 0.001 0.000 2.592 31 G HA2 0.199 4.159 3.960 -0.000 0.000 0.685 31 G HA3 0.199 4.159 3.960 -0.000 0.000 0.685 31 G C -0.832 174.069 174.900 0.002 0.000 1.278 31 G CA -0.245 44.855 45.100 0.001 0.000 0.822 31 G HN 1.044 nan 8.290 nan 0.000 0.652 32 K N 0.486 120.887 120.400 0.002 0.000 2.180 32 K HA 0.468 4.788 4.320 -0.000 0.000 0.251 32 K C 0.111 176.713 176.600 0.002 0.000 1.014 32 K CA 0.015 56.303 56.287 0.002 0.000 0.913 32 K CB 0.702 33.203 32.500 0.002 0.000 1.008 32 K HN 0.486 nan 8.250 nan 0.000 0.490 33 K N 1.169 121.570 120.400 0.002 0.000 2.535 33 K HA 0.167 4.487 4.320 -0.000 0.000 0.250 33 K C -1.187 175.414 176.600 0.002 0.000 0.948 33 K CA -0.502 55.786 56.287 0.002 0.000 0.796 33 K CB 2.094 34.596 32.500 0.002 0.000 1.216 33 K HN 0.425 nan 8.250 nan 0.000 0.432 34 T N 1.660 116.215 114.554 0.002 0.000 2.793 34 T HA -0.014 4.336 4.350 -0.000 0.000 0.289 34 T C 0.721 175.422 174.700 0.003 0.000 0.956 34 T CA 0.595 62.697 62.100 0.003 0.000 1.177 34 T CB 0.366 69.236 68.868 0.003 0.000 0.897 34 T HN 0.479 nan 8.240 nan 0.000 0.533 35 T N 3.260 117.816 114.554 0.003 0.000 3.308 35 T HA 0.530 4.880 4.350 -0.000 0.000 0.270 35 T C 0.244 174.947 174.700 0.004 0.000 0.992 35 T CA 0.094 62.196 62.100 0.003 0.000 0.931 35 T CB -0.797 68.073 68.868 0.003 0.000 1.142 35 T HN 0.996 nan 8.240 nan 0.000 0.525 36 G N 1.660 110.463 108.800 0.004 0.000 2.677 36 G HA2 0.149 4.109 3.960 -0.000 0.000 0.321 36 G HA3 0.149 4.109 3.960 -0.000 0.000 0.321 36 G C -1.250 173.653 174.900 0.005 0.000 1.449 36 G CA -0.989 44.114 45.100 0.004 0.000 1.064 36 G HN 0.409 nan 8.290 nan 0.000 0.627 37 I N 2.167 122.740 120.570 0.005 0.000 2.436 37 I HA 0.654 4.824 4.170 -0.000 0.000 0.289 37 I C 0.341 176.461 176.117 0.006 0.000 1.010 37 I CA -0.866 60.437 61.300 0.005 0.000 1.098 37 I CB 2.252 40.255 38.000 0.004 0.000 1.266 37 I HN 0.681 nan 8.210 nan 0.000 0.434 38 S N 4.303 120.008 115.700 0.008 0.000 2.536 38 S HA 0.565 5.035 4.470 -0.000 0.000 0.287 38 S C -0.774 173.833 174.600 0.011 0.000 1.101 38 S CA -1.100 57.105 58.200 0.009 0.000 0.950 38 S CB 2.096 65.302 63.200 0.011 0.000 1.056 38 S HN 0.401 nan 8.310 nan 0.000 0.481 39 K N 1.710 122.116 120.400 0.010 0.000 2.383 39 K HA 0.321 4.641 4.320 -0.000 0.000 0.286 39 K C 0.402 177.013 176.600 0.018 0.000 1.051 39 K CA 0.018 56.312 56.287 0.010 0.000 0.974 39 K CB 0.243 32.747 32.500 0.007 0.000 0.968 39 K HN 0.804 nan 8.250 nan 0.000 0.475 40 R N 1.692 122.205 120.500 0.021 0.000 2.905 40 R HA 0.626 4.966 4.340 -0.000 0.000 0.260 40 R C -0.796 175.525 176.300 0.034 0.000 1.086 40 R CA -1.154 54.970 56.100 0.039 0.000 0.978 40 R CB 1.382 31.709 30.300 0.045 0.000 1.215 40 R HN 0.332 nan 8.270 nan 0.000 0.480 41 R N 0.216 120.762 120.500 0.077 0.000 2.750 41 R HA 0.309 4.649 4.340 -0.000 0.000 0.281 41 R C -1.021 175.330 176.300 0.084 0.000 0.972 41 R CA -0.951 55.156 56.100 0.011 0.000 0.912 41 R CB 2.562 32.814 30.300 -0.080 0.000 1.187 41 R HN 0.550 nan 8.270 nan 0.000 0.464 42 Q N 2.281 122.057 119.800 -0.040 0.000 2.333 42 Q HA 0.333 4.673 4.340 -0.000 0.000 0.268 42 Q C -1.347 174.646 176.000 -0.011 0.000 1.007 42 Q CA -0.584 55.259 55.803 0.067 0.000 0.810 42 Q CB 1.803 30.557 28.738 0.026 0.000 1.264 42 Q HN 0.421 nan 8.270 nan 0.000 0.452 43 Y N 2.264 122.564 120.300 -0.000 0.000 2.420 43 Y HA 0.387 4.937 4.550 0.000 0.000 0.334 43 Y C -1.572 174.327 175.900 -0.001 0.000 1.094 43 Y CA -2.379 55.721 58.100 -0.001 0.000 1.126 43 Y CB 0.245 38.706 38.460 0.001 0.000 1.217 43 Y HN 0.528 nan 8.280 nan 0.000 0.462 44 P HA 0.050 nan 4.420 nan 0.000 0.288 44 P C -0.894 176.455 177.300 0.081 0.000 1.291 44 P CA -0.452 62.691 63.100 0.072 0.000 0.766 44 P CB 0.863 32.581 31.700 0.030 0.000 1.242 45 N N -0.164 118.569 118.700 0.055 0.000 3.194 45 N HA 0.167 4.907 4.740 -0.000 0.000 0.271 45 N C -0.382 175.158 175.510 0.050 0.000 1.308 45 N CA -0.478 52.603 53.050 0.052 0.000 1.042 45 N CB -0.119 38.395 38.487 0.046 0.000 1.310 45 N HN 0.155 nan 8.380 nan 0.000 0.502 46 L N 1.597 122.852 121.223 0.054 0.000 2.426 46 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 46 L C 0.359 177.259 176.870 0.051 0.000 1.169 46 L CA 0.528 55.399 54.840 0.052 0.000 0.836 46 L CB 0.518 42.610 42.059 0.055 0.000 1.112 46 L HN 0.482 nan 8.230 nan 0.000 0.465 47 Q N 2.041 121.877 119.800 0.060 0.000 2.340 47 Q HA 0.370 4.710 4.340 -0.000 0.000 0.276 47 Q C -0.972 175.071 176.000 0.072 0.000 1.048 47 Q CA -0.693 55.146 55.803 0.061 0.000 0.832 47 Q CB 2.969 31.748 28.738 0.068 0.000 1.373 47 Q HN 0.461 nan 8.270 nan 0.000 0.409 48 K N 1.264 121.700 120.400 0.059 0.000 2.258 48 K HA 0.470 4.790 4.320 -0.000 0.000 0.284 48 K C -0.415 176.227 176.600 0.070 0.000 1.051 48 K CA -0.394 55.928 56.287 0.058 0.000 0.923 48 K CB 1.075 33.593 32.500 0.030 0.000 1.046 48 K HN 0.239 nan 8.250 nan 0.000 0.474 49 V N 3.973 123.942 119.914 0.091 0.000 2.370 49 V HA 0.312 4.432 4.120 -0.000 0.000 0.283 49 V C -0.036 176.080 176.094 0.036 0.000 1.023 49 V CA -0.899 61.459 62.300 0.096 0.000 0.857 49 V CB 1.250 33.160 31.823 0.146 0.000 0.985 49 V HN 0.645 nan 8.190 nan 0.000 0.443 50 R N 2.854 123.363 120.500 0.014 0.000 2.207 50 R HA 0.694 5.034 4.340 -0.000 0.000 0.334 50 R C -0.883 175.389 176.300 -0.046 0.000 1.013 50 R CA -0.075 56.009 56.100 -0.026 0.000 0.858 50 R CB 1.566 31.861 30.300 -0.009 0.000 1.094 50 R HN 0.587 nan 8.270 nan 0.000 0.457 51 V N 3.760 123.627 119.914 -0.077 0.000 3.001 51 V HA 0.413 4.533 4.120 -0.000 0.000 0.314 51 V C 0.474 176.532 176.094 -0.060 0.000 1.099 51 V CA -0.758 61.486 62.300 -0.092 0.000 0.989 51 V CB 2.046 33.789 31.823 -0.133 0.000 1.040 51 V HN 0.755 nan 8.190 nan 0.000 0.434 52 R N 1.687 122.163 120.500 -0.041 0.000 2.104 52 R HA 0.178 4.518 4.340 -0.000 0.000 0.219 52 R C 0.176 176.465 176.300 -0.018 0.000 1.150 52 R CA 1.504 57.590 56.100 -0.023 0.000 0.900 52 R CB -0.599 29.698 30.300 -0.006 0.000 0.804 52 R HN 0.726 nan 8.270 nan 0.000 0.448 53 V N 0.271 120.183 119.914 -0.004 0.000 3.688 53 V HA -0.272 3.848 4.120 -0.000 0.000 0.524 53 V C 1.124 177.218 176.094 0.001 0.000 0.682 53 V CA 0.858 63.162 62.300 0.006 0.000 2.081 53 V CB -1.248 30.588 31.823 0.022 0.000 2.490 53 V HN 0.941 nan 8.190 nan 0.000 0.515 54 A N 3.651 126.474 122.820 0.006 0.000 5.318 54 A HA -0.213 4.107 4.320 -0.000 0.000 0.329 54 A C 1.861 179.444 177.584 -0.001 0.000 1.789 54 A CA 2.758 54.796 52.037 0.003 0.000 0.711 54 A CB -1.690 17.311 19.000 0.001 0.000 1.398 54 A HN 2.765 nan 8.150 nan 0.000 0.392 55 G N -2.090 106.706 108.800 -0.005 0.000 2.739 55 G HA2 0.425 4.385 3.960 -0.000 0.000 0.200 55 G HA3 0.425 4.385 3.960 -0.000 0.000 0.200 55 G C 0.679 175.572 174.900 -0.013 0.000 1.069 55 G CA 0.958 46.054 45.100 -0.007 0.000 0.768 55 G HN 0.828 nan 8.290 nan 0.000 0.565 56 Q N 0.466 120.254 119.800 -0.018 0.000 2.260 56 Q HA 0.365 4.705 4.340 -0.000 0.000 0.238 56 Q C -0.455 175.522 176.000 -0.038 0.000 0.948 56 Q CA -0.408 55.379 55.803 -0.028 0.000 0.895 56 Q CB 1.820 30.539 28.738 -0.032 0.000 1.218 56 Q HN 0.375 nan 8.270 nan 0.000 0.470 57 E N 1.354 121.526 120.200 -0.046 0.000 2.371 57 E HA 0.419 4.769 4.350 -0.000 0.000 0.257 57 E C -1.159 175.382 176.600 -0.098 0.000 1.134 57 E CA -0.217 56.146 56.400 -0.061 0.000 0.919 57 E CB 0.764 30.432 29.700 -0.053 0.000 1.025 57 E HN 0.491 nan 8.360 nan 0.000 0.438 58 I N 1.582 122.068 120.570 -0.140 0.000 2.753 58 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 58 I C -1.268 174.639 176.117 -0.350 0.000 1.425 58 I CA -0.255 60.895 61.300 -0.251 0.000 1.039 58 I CB 2.133 39.979 38.000 -0.257 0.000 1.349 58 I HN 0.711 nan 8.210 nan 0.000 0.430 59 T N 2.627 116.912 114.554 -0.449 0.000 2.908 59 T HA 0.725 5.075 4.350 -0.000 0.000 0.290 59 T C -1.072 173.285 174.700 -0.572 0.000 1.034 59 T CA -0.500 61.370 62.100 -0.384 0.000 1.010 59 T CB 1.580 70.346 68.868 -0.170 0.000 1.068 59 T HN 0.235 nan 8.240 nan 0.000 0.481 60 F N 0.780 120.717 119.950 -0.021 0.000 2.536 60 F HA 0.479 5.006 4.527 -0.000 0.000 0.322 60 F C 0.535 176.338 175.800 0.004 0.000 1.144 60 F CA -1.138 56.856 58.000 -0.010 0.000 0.924 60 F CB 2.071 41.063 39.000 -0.014 0.000 1.181 60 F HN 0.472 nan 8.300 nan 0.000 0.438 61 R N 2.582 123.196 120.500 0.189 0.000 2.351 61 R HA 0.433 4.773 4.340 -0.000 0.000 0.321 61 R C -0.619 175.749 176.300 0.114 0.000 1.182 61 R CA -0.202 55.968 56.100 0.116 0.000 1.011 61 R CB 0.790 31.137 30.300 0.078 0.000 1.048 61 R HN 0.433 nan 8.270 nan 0.000 0.490 62 V N 1.932 121.913 119.914 0.111 0.000 2.864 62 V HA 0.690 4.810 4.120 -0.000 0.000 0.314 62 V C 0.262 176.395 176.094 0.066 0.000 1.073 62 V CA -0.718 61.630 62.300 0.080 0.000 0.956 62 V CB 1.916 33.798 31.823 0.099 0.000 1.023 62 V HN 0.871 nan 8.190 nan 0.000 0.435 63 A N 3.746 126.586 122.820 0.032 0.000 2.339 63 A HA 0.564 4.884 4.320 -0.000 0.000 0.272 63 A C 1.490 179.123 177.584 0.081 0.000 1.182 63 A CA 0.732 52.789 52.037 0.034 0.000 0.819 63 A CB -0.304 18.680 19.000 -0.028 0.000 1.115 63 A HN 1.810 nan 8.150 nan 0.000 0.512 64 A N -1.176 121.691 122.820 0.077 0.000 2.081 64 A HA 0.159 4.479 4.320 -0.000 0.000 0.214 64 A C 2.215 179.856 177.584 0.096 0.000 1.158 64 A CA 1.648 53.731 52.037 0.077 0.000 0.724 64 A CB -0.736 18.298 19.000 0.057 0.000 0.826 64 A HN 1.365 nan 8.150 nan 0.000 0.463 65 S N -0.834 114.954 115.700 0.147 0.000 2.404 65 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 65 S C 1.414 176.125 174.600 0.185 0.000 1.040 65 S CA 0.924 59.229 58.200 0.174 0.000 0.957 65 S CB -0.674 62.673 63.200 0.245 0.000 0.826 65 S HN 0.568 nan 8.310 nan 0.000 0.491 66 H N 1.173 120.255 119.070 0.019 0.000 2.536 66 H HA 0.455 5.011 4.556 -0.000 0.000 0.276 66 H C 1.429 176.781 175.328 0.041 0.000 1.019 66 H CA -0.341 55.717 56.048 0.016 0.000 1.159 66 H CB -0.634 29.127 29.762 -0.002 0.000 1.373 66 H HN 0.376 nan 8.280 nan 0.000 0.584 67 I N 1.608 122.277 120.570 0.164 0.000 2.118 67 I HA -0.237 3.933 4.170 -0.000 0.000 0.241 67 I C -0.264 175.982 176.117 0.214 0.000 1.070 67 I CA 1.317 62.722 61.300 0.175 0.000 1.327 67 I CB -1.132 36.947 38.000 0.132 0.000 1.034 67 I HN 0.286 nan 8.210 nan 0.000 0.405 68 P HA -0.224 nan 4.420 nan 0.000 0.214 68 P C 1.440 178.810 177.300 0.117 0.000 1.163 68 P CA 1.715 64.862 63.100 0.078 0.000 0.883 68 P CB -0.115 31.573 31.700 -0.020 0.000 0.788 69 K N -0.074 120.342 120.400 0.026 0.000 2.293 69 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 69 K C 1.957 178.563 176.600 0.010 0.000 1.045 69 K CA 0.921 57.201 56.287 -0.012 0.000 0.933 69 K CB -1.250 31.198 32.500 -0.087 0.000 0.736 69 K HN -0.013 nan 8.250 nan 0.000 0.463 70 V N -0.479 119.467 119.914 0.054 0.000 2.244 70 V HA -0.241 3.879 4.120 -0.000 0.000 0.244 70 V C 1.620 177.702 176.094 -0.020 0.000 1.042 70 V CA 1.741 64.007 62.300 -0.056 0.000 1.006 70 V CB -0.632 31.164 31.823 -0.044 0.000 0.641 70 V HN 0.225 nan 8.190 nan 0.000 0.446 71 Y N 0.676 120.971 120.300 -0.007 0.000 2.241 71 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 71 Y C 2.601 178.498 175.900 -0.005 0.000 1.166 71 Y CA 1.899 60.004 58.100 0.008 0.000 1.203 71 Y CB -0.355 38.111 38.460 0.011 0.000 0.977 71 Y HN 0.365 nan 8.280 nan 0.000 0.529 72 E N 0.521 120.798 120.200 0.128 0.000 2.015 72 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 72 E C 1.998 178.609 176.600 0.019 0.000 0.991 72 E CA 1.008 57.441 56.400 0.055 0.000 0.802 72 E CB -0.431 29.281 29.700 0.021 0.000 0.759 72 E HN 0.483 nan 8.360 nan 0.000 0.447 73 L N 1.023 122.236 121.223 -0.015 0.000 2.651 73 L HA -0.099 4.241 4.340 -0.000 0.000 0.236 73 L C 1.394 178.254 176.870 -0.017 0.000 1.173 73 L CA 0.308 55.126 54.840 -0.037 0.000 0.843 73 L CB 0.219 42.219 42.059 -0.097 0.000 0.964 73 L HN 0.063 nan 8.230 nan 0.000 0.454 74 V N -1.855 118.059 119.914 -0.000 0.000 3.307 74 V HA -0.009 4.111 4.120 -0.000 0.000 0.253 74 V C 2.158 178.265 176.094 0.021 0.000 1.149 74 V CA 0.780 63.087 62.300 0.012 0.000 1.112 74 V CB 0.183 32.006 31.823 -0.000 0.000 0.777 74 V HN 0.319 nan 8.190 nan 0.000 0.464 75 E N 1.096 121.312 120.200 0.026 0.000 2.076 75 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 75 E C 2.355 178.964 176.600 0.016 0.000 0.979 75 E CA 1.131 57.546 56.400 0.025 0.000 0.807 75 E CB -0.133 29.584 29.700 0.028 0.000 0.761 75 E HN 0.437 nan 8.360 nan 0.000 0.454 76 R N -0.185 120.321 120.500 0.010 0.000 2.083 76 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 76 R C 2.220 178.525 176.300 0.009 0.000 1.137 76 R CA 1.384 57.488 56.100 0.006 0.000 0.951 76 R CB -0.443 29.857 30.300 -0.000 0.000 0.851 76 R HN 0.169 nan 8.270 nan 0.000 0.434 77 A N 1.102 123.929 122.820 0.011 0.000 2.172 77 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 77 A C 1.699 179.292 177.584 0.015 0.000 1.154 77 A CA 0.877 52.923 52.037 0.015 0.000 0.701 77 A CB -0.224 18.789 19.000 0.022 0.000 0.789 77 A HN 0.207 nan 8.150 nan 0.000 0.465 78 K N -0.296 120.112 120.400 0.015 0.000 2.020 78 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 78 K C 1.200 177.807 176.600 0.011 0.000 1.050 78 K CA 1.235 57.530 56.287 0.014 0.000 0.929 78 K CB -0.354 32.155 32.500 0.015 0.000 0.714 78 K HN 0.435 nan 8.250 nan 0.000 0.443 79 G N 1.656 110.462 108.800 0.010 0.000 3.161 79 G HA2 0.413 4.373 3.960 -0.000 0.000 0.293 79 G HA3 0.413 4.373 3.960 -0.000 0.000 0.293 79 G C -0.686 174.219 174.900 0.008 0.000 0.893 79 G CA -0.234 44.871 45.100 0.008 0.000 1.756 79 G HN 0.040 nan 8.290 nan 0.000 0.549 80 L N 0.071 121.299 121.223 0.009 0.000 2.720 80 L HA 0.443 4.783 4.340 -0.000 0.000 0.261 80 L C -0.794 176.081 176.870 0.008 0.000 1.046 80 L CA -1.223 53.622 54.840 0.009 0.000 0.886 80 L CB 2.354 44.419 42.059 0.010 0.000 1.493 80 L HN 0.014 nan 8.230 nan 0.000 0.407 81 K N 3.025 123.430 120.400 0.008 0.000 2.187 81 K HA 0.412 4.732 4.320 -0.000 0.000 0.242 81 K C -1.196 175.408 176.600 0.007 0.000 1.179 81 K CA -0.137 56.154 56.287 0.007 0.000 1.097 81 K CB -0.723 31.780 32.500 0.006 0.000 1.634 81 K HN 0.206 nan 8.250 nan 0.000 0.335 82 L N 2.031 123.258 121.223 0.008 0.000 2.329 82 L HA 0.426 4.766 4.340 -0.000 0.000 0.279 82 L C 0.083 176.955 176.870 0.005 0.000 1.014 82 L CA -0.276 54.568 54.840 0.007 0.000 0.814 82 L CB 1.268 43.333 42.059 0.010 0.000 1.257 82 L HN 0.500 nan 8.230 nan 0.000 0.424 83 E N 0.882 121.084 120.200 0.003 0.000 1.348 83 E HA 0.466 4.816 4.350 -0.000 0.000 0.195 83 E C -0.361 176.238 176.600 -0.001 0.000 2.131 83 E CA -0.735 55.665 56.400 0.001 0.000 1.238 83 E CB -0.823 28.878 29.700 0.001 0.000 1.213 83 E HN 0.853 nan 8.360 nan 0.000 0.724 84 G N 0.471 109.270 108.800 -0.002 0.000 2.505 84 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.191 84 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.191 84 G C 0.230 175.127 174.900 -0.004 0.000 0.542 84 G CA 0.099 45.198 45.100 -0.003 0.000 0.917 84 G HN 1.102 nan 8.290 nan 0.000 0.336 85 L N 0.385 121.604 121.223 -0.006 0.000 4.272 85 L HA -0.214 4.126 4.340 -0.000 0.000 0.479 85 L C 1.020 177.884 176.870 -0.010 0.000 1.045 85 L CA 1.112 55.946 54.840 -0.009 0.000 0.625 85 L CB -0.789 41.265 42.059 -0.009 0.000 1.189 85 L HN 0.560 nan 8.230 nan 0.000 0.704 86 S N 0.738 116.431 115.700 -0.011 0.000 2.384 86 S HA 0.210 4.680 4.470 -0.000 0.000 0.227 86 S C -1.091 173.498 174.600 -0.018 0.000 1.257 86 S CA -0.820 57.374 58.200 -0.010 0.000 1.249 86 S CB 0.655 63.853 63.200 -0.003 0.000 1.018 86 S HN 0.426 nan 8.310 nan 0.000 0.478 87 P HA -0.183 nan 4.420 nan 0.000 0.210 87 P C 1.304 178.573 177.300 -0.051 0.000 1.189 87 P CA 1.267 64.340 63.100 -0.044 0.000 0.920 87 P CB 0.266 31.938 31.700 -0.047 0.000 0.782 88 K N -0.137 120.239 120.400 -0.040 0.000 2.366 88 K HA -0.096 4.224 4.320 -0.000 0.000 0.198 88 K C 1.977 178.572 176.600 -0.009 0.000 1.044 88 K CA 0.869 57.136 56.287 -0.033 0.000 0.973 88 K CB 0.006 32.491 32.500 -0.025 0.000 0.767 88 K HN 0.063 nan 8.250 nan 0.000 0.475 89 E N 0.578 120.775 120.200 -0.005 0.000 2.051 89 E HA -0.114 4.236 4.350 -0.000 0.000 0.189 89 E C 1.829 178.439 176.600 0.017 0.000 0.979 89 E CA 0.751 57.155 56.400 0.007 0.000 0.803 89 E CB 0.030 29.732 29.700 0.003 0.000 0.761 89 E HN 0.150 nan 8.360 nan 0.000 0.451 90 I N 1.796 122.373 120.570 0.012 0.000 2.264 90 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 90 I C 2.305 178.456 176.117 0.057 0.000 1.111 90 I CA 1.490 62.805 61.300 0.025 0.000 1.382 90 I CB -0.850 37.158 38.000 0.013 0.000 1.060 90 I HN 0.110 nan 8.210 nan 0.000 0.418 91 K N 1.156 121.588 120.400 0.054 0.000 2.009 91 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 91 K C 2.203 178.889 176.600 0.142 0.000 1.049 91 K CA 1.983 58.347 56.287 0.129 0.000 0.929 91 K CB -0.054 32.468 32.500 0.036 0.000 0.714 91 K HN -0.049 nan 8.250 nan 0.000 0.440 92 K N 1.167 121.615 120.400 0.080 0.000 2.063 92 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 92 K C 1.821 178.453 176.600 0.053 0.000 1.048 92 K CA 1.808 58.133 56.287 0.063 0.000 0.928 92 K CB -0.166 32.357 32.500 0.039 0.000 0.713 92 K HN 0.175 nan 8.250 nan 0.000 0.442 93 E N 0.575 120.803 120.200 0.047 0.000 2.077 93 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 93 E C 0.797 177.421 176.600 0.039 0.000 0.989 93 E CA 0.716 57.137 56.400 0.036 0.000 0.800 93 E CB -0.343 29.375 29.700 0.030 0.000 0.746 93 E HN 0.334 nan 8.360 nan 0.000 0.452 94 L N 2.294 123.554 121.223 0.061 0.000 2.983 94 L HA -0.098 4.242 4.340 -0.000 0.000 0.244 94 L C 1.271 178.155 176.870 0.023 0.000 1.465 94 L CA -0.102 54.771 54.840 0.055 0.000 1.147 94 L CB -0.587 41.543 42.059 0.119 0.000 1.442 94 L HN 0.102 nan 8.230 nan 0.000 0.452 95 L N 0.227 121.458 121.223 0.013 0.000 5.009 95 L HA -0.468 3.872 4.340 -0.000 0.000 0.408 95 L C 0.611 177.485 176.870 0.006 0.000 1.957 95 L CA 2.772 57.613 54.840 0.001 0.000 1.825 95 L CB -0.860 41.188 42.059 -0.018 0.000 1.695 95 L HN 0.631 nan 8.230 nan 0.000 0.623 96 K N 0.000 120.404 120.400 0.007 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543