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 1v76_1_A DATA FIRST_RESID 36 DATA SEQUENCE GRVTRRNIIW HELIGLRVRI VGSTHPAFVG IEGYVIDETR NMLVIAGDRI DATA SEQUENCE WKVPKDVSIF EFEADDGTKI KIPGERLVGR PEMRLKKRWK KW 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 36 G C 0.000 174.852 174.900 -0.081 0.000 0.946 36 G CA 0.000 45.134 45.100 0.056 0.000 0.502 37 R N 1.179 121.651 120.500 -0.047 0.000 3.268 37 R HA 0.397 4.738 4.340 0.001 0.000 0.217 37 R C 0.269 176.411 176.300 -0.262 0.000 1.568 37 R CA -0.083 55.960 56.100 -0.095 0.000 1.322 37 R CB 0.180 30.478 30.300 -0.003 0.000 1.280 37 R HN 0.505 nan 8.270 nan 0.000 0.667 38 V N -1.001 118.672 119.914 -0.401 0.000 2.716 38 V HA 0.704 4.824 4.120 0.001 0.000 0.304 38 V C 0.390 176.312 176.094 -0.287 0.000 1.053 38 V CA -0.614 61.366 62.300 -0.533 0.000 0.984 38 V CB 1.762 33.199 31.823 -0.643 0.000 1.021 38 V HN 0.588 nan 8.190 nan 0.000 0.467 39 T N 0.433 114.824 114.554 -0.271 0.000 2.841 39 T HA 0.519 4.870 4.350 0.001 0.000 0.296 39 T C 0.501 175.112 174.700 -0.148 0.000 1.166 39 T CA -0.501 61.507 62.100 -0.155 0.000 1.007 39 T CB 1.966 70.773 68.868 -0.101 0.000 1.253 39 T HN 0.739 nan 8.240 nan 0.000 0.511 40 R N 0.400 120.853 120.500 -0.079 0.000 2.159 40 R HA 0.072 4.413 4.340 0.001 0.000 0.237 40 R C 2.190 178.455 176.300 -0.059 0.000 1.131 40 R CA 1.588 57.657 56.100 -0.052 0.000 0.982 40 R CB -0.543 29.748 30.300 -0.014 0.000 0.868 40 R HN 0.740 nan 8.270 nan 0.000 0.453 41 R N -0.288 120.179 120.500 -0.055 0.000 2.062 41 R HA -0.005 4.336 4.340 0.001 0.000 0.226 41 R C 1.695 177.946 176.300 -0.081 0.000 1.125 41 R CA 1.541 57.628 56.100 -0.022 0.000 0.966 41 R CB -0.362 29.954 30.300 0.027 0.000 0.861 41 R HN 0.475 nan 8.270 nan 0.000 0.433 42 N N 0.688 119.260 118.700 -0.213 0.000 2.422 42 N HA -0.087 4.653 4.740 0.001 0.000 0.181 42 N C 1.477 176.466 175.510 -0.868 0.000 1.080 42 N CA 0.378 53.065 53.050 -0.606 0.000 0.893 42 N CB -0.157 37.962 38.487 -0.614 0.000 0.973 42 N HN 0.073 nan 8.380 nan 0.000 0.456 43 I N 0.614 120.887 120.570 -0.495 0.000 2.530 43 I HA -0.162 4.008 4.170 0.001 0.000 0.257 43 I C 1.421 177.343 176.117 -0.325 0.000 1.179 43 I CA 0.837 61.874 61.300 -0.438 0.000 1.440 43 I CB -0.171 37.627 38.000 -0.336 0.000 1.087 43 I HN 0.121 nan 8.210 nan 0.000 0.440 44 I N 0.493 120.922 120.570 -0.235 0.000 2.335 44 I HA -0.257 3.913 4.170 0.001 0.000 0.251 44 I C 2.113 178.260 176.117 0.050 0.000 1.129 44 I CA 1.675 62.944 61.300 -0.052 0.000 1.402 44 I CB -1.540 36.491 38.000 0.051 0.000 1.069 44 I HN 0.613 nan 8.210 nan 0.000 0.424 45 W N -0.608 120.720 121.300 0.047 0.000 2.940 45 W HA 0.203 4.864 4.660 0.001 0.000 0.297 45 W C 0.824 177.364 176.519 0.035 0.000 1.149 45 W CA -0.518 56.855 57.345 0.048 0.000 1.564 45 W CB -0.915 28.584 29.460 0.064 0.000 1.010 45 W HN 0.034 nan 8.180 nan 0.000 0.578 46 H N 2.987 121.820 119.070 -0.396 0.000 2.790 46 H HA 0.093 4.650 4.556 0.001 0.000 0.358 46 H C -0.064 175.185 175.328 -0.131 0.000 1.103 46 H CA 0.774 56.611 56.048 -0.352 0.000 1.426 46 H CB 0.946 30.276 29.762 -0.720 0.000 1.424 46 H HN -0.047 nan 8.280 nan 0.000 0.599 47 E N 3.206 123.326 120.200 -0.133 0.000 2.383 47 E HA 0.037 4.387 4.350 0.001 0.000 0.264 47 E C 0.510 177.149 176.600 0.065 0.000 1.050 47 E CA 0.002 56.392 56.400 -0.017 0.000 0.896 47 E CB 0.833 30.502 29.700 -0.052 0.000 0.982 47 E HN 0.569 nan 8.360 nan 0.000 0.424 48 L N 2.334 123.543 121.223 -0.023 0.000 2.575 48 L HA 0.241 4.582 4.340 0.001 0.000 0.228 48 L C 0.646 177.527 176.870 0.019 0.000 1.075 48 L CA -0.204 54.587 54.840 -0.082 0.000 0.867 48 L CB 0.130 42.089 42.059 -0.167 0.000 1.097 48 L HN 0.503 nan 8.230 nan 0.000 0.485 49 I N 1.575 122.167 120.570 0.036 0.000 2.741 49 I HA -0.039 4.132 4.170 0.001 0.000 0.288 49 I C 1.390 177.560 176.117 0.087 0.000 1.192 49 I CA 1.255 62.592 61.300 0.061 0.000 1.426 49 I CB 0.224 38.252 38.000 0.046 0.000 1.367 49 I HN 0.424 nan 8.210 nan 0.000 0.563 50 G N 5.207 114.082 108.800 0.125 0.000 2.213 50 G HA2 -0.219 3.741 3.960 0.001 0.000 0.236 50 G HA3 -0.219 3.741 3.960 0.001 0.000 0.236 50 G C 0.077 175.111 174.900 0.223 0.000 0.991 50 G CA -0.536 44.661 45.100 0.162 0.000 0.629 50 G HN 0.452 nan 8.290 nan 0.000 0.517 51 L N 0.516 121.839 121.223 0.167 0.000 2.379 51 L HA 0.628 4.969 4.340 0.001 0.000 0.269 51 L C 1.069 177.969 176.870 0.051 0.000 1.084 51 L CA -1.019 53.900 54.840 0.131 0.000 0.802 51 L CB 1.161 43.294 42.059 0.123 0.000 1.175 51 L HN 0.229 nan 8.230 nan 0.000 0.448 52 R N 1.142 121.561 120.500 -0.135 0.000 2.441 52 R HA 0.603 4.943 4.340 0.001 0.000 0.284 52 R C -1.135 175.036 176.300 -0.215 0.000 1.070 52 R CA -0.281 55.547 56.100 -0.453 0.000 1.047 52 R CB 1.431 31.355 30.300 -0.628 0.000 1.016 52 R HN 0.438 nan 8.270 nan 0.000 0.477 53 V N 3.774 123.526 119.914 -0.269 0.000 3.049 53 V HA 0.599 4.719 4.120 0.001 0.000 0.309 53 V C -1.508 174.436 176.094 -0.251 0.000 1.148 53 V CA -0.848 61.247 62.300 -0.341 0.000 0.990 53 V CB 2.123 33.646 31.823 -0.501 0.000 1.039 53 V HN 0.893 nan 8.190 nan 0.000 0.430 54 R N 4.692 125.050 120.500 -0.236 0.000 2.574 54 R HA 0.595 4.936 4.340 0.001 0.000 0.288 54 R C -1.424 174.820 176.300 -0.094 0.000 1.004 54 R CA -0.717 55.299 56.100 -0.140 0.000 0.895 54 R CB 1.766 31.993 30.300 -0.122 0.000 1.191 54 R HN 0.775 nan 8.270 nan 0.000 0.444 55 I N 6.308 126.835 120.570 -0.073 0.000 2.308 55 I HA 0.052 4.222 4.170 0.001 0.000 0.293 55 I C 1.456 177.501 176.117 -0.120 0.000 1.078 55 I CA -0.241 61.000 61.300 -0.099 0.000 1.292 55 I CB 1.458 39.391 38.000 -0.111 0.000 1.423 55 I HN 0.562 nan 8.210 nan 0.000 0.493 56 V N 2.872 122.707 119.914 -0.131 0.000 3.650 56 V HA 0.491 4.612 4.120 0.001 0.000 0.271 56 V C 0.718 176.746 176.094 -0.109 0.000 1.281 56 V CA 0.320 62.557 62.300 -0.105 0.000 1.120 56 V CB -0.150 31.621 31.823 -0.087 0.000 0.856 56 V HN 0.724 nan 8.190 nan 0.000 0.443 57 G N -1.117 107.596 108.800 -0.145 0.000 2.698 57 G HA2 0.601 4.561 3.960 0.001 0.000 0.293 57 G HA3 0.601 4.561 3.960 0.001 0.000 0.293 57 G C -1.395 173.410 174.900 -0.159 0.000 1.437 57 G CA 0.131 45.151 45.100 -0.133 0.000 0.852 57 G HN 0.598 nan 8.290 nan 0.000 0.499 58 S N -1.143 114.483 115.700 -0.124 0.000 2.597 58 S HA 0.489 4.960 4.470 0.001 0.000 0.274 58 S C 0.689 175.207 174.600 -0.137 0.000 1.132 58 S CA 0.616 58.744 58.200 -0.120 0.000 0.835 58 S CB 1.370 64.553 63.200 -0.029 0.000 1.092 58 S HN 1.102 nan 8.310 nan 0.000 0.457 59 T N 1.177 115.594 114.554 -0.228 0.000 3.035 59 T HA 0.108 4.458 4.350 0.001 0.000 0.268 59 T C -0.001 174.483 174.700 -0.360 0.000 1.109 59 T CA 1.001 62.908 62.100 -0.321 0.000 1.119 59 T CB -0.399 68.204 68.868 -0.441 0.000 0.900 59 T HN 0.560 nan 8.240 nan 0.000 0.503 60 H N 1.455 120.536 119.070 0.018 0.000 2.718 60 H HA 0.283 4.839 4.556 0.001 0.000 0.295 60 H C -1.764 173.492 175.328 -0.120 0.000 1.051 60 H CA -2.423 53.605 56.048 -0.032 0.000 1.260 60 H CB 1.661 31.466 29.762 0.072 0.000 1.403 60 H HN 0.211 nan 8.280 nan 0.000 0.488 61 P HA -0.151 nan 4.420 nan 0.000 0.219 61 P C 1.296 178.493 177.300 -0.171 0.000 1.146 61 P CA 1.011 64.055 63.100 -0.093 0.000 0.808 61 P CB 0.264 31.917 31.700 -0.078 0.000 0.779 62 A N -0.798 121.824 122.820 -0.329 0.000 2.070 62 A HA -0.094 4.227 4.320 0.001 0.000 0.220 62 A C 1.776 179.073 177.584 -0.478 0.000 1.159 62 A CA 1.001 52.757 52.037 -0.468 0.000 0.656 62 A CB -1.574 17.013 19.000 -0.688 0.000 0.800 62 A HN 0.226 nan 8.150 nan 0.000 0.453 63 F N -0.903 118.995 119.950 -0.086 0.000 2.727 63 F HA 0.185 4.712 4.527 0.000 0.000 0.302 63 F C 0.556 176.223 175.800 -0.223 0.000 1.097 63 F CA -0.510 57.364 58.000 -0.211 0.000 1.330 63 F CB 0.296 39.185 39.000 -0.185 0.000 1.084 63 F HN -0.196 nan 8.300 nan 0.000 0.578 64 V N 1.149 121.042 119.914 -0.034 0.000 2.585 64 V HA 0.325 4.446 4.120 0.001 0.000 0.296 64 V C 1.090 177.133 176.094 -0.085 0.000 1.035 64 V CA 1.163 63.422 62.300 -0.068 0.000 1.084 64 V CB 0.348 32.128 31.823 -0.071 0.000 0.953 64 V HN 0.625 nan 8.190 nan 0.000 0.483 65 G N 4.485 113.228 108.800 -0.095 0.000 2.231 65 G HA2 -0.181 3.780 3.960 0.001 0.000 0.206 65 G HA3 -0.181 3.780 3.960 0.001 0.000 0.206 65 G C 0.145 174.980 174.900 -0.109 0.000 0.996 65 G CA -0.269 44.779 45.100 -0.087 0.000 0.645 65 G HN 0.578 nan 8.290 nan 0.000 0.498 66 I N 1.996 122.459 120.570 -0.179 0.000 2.668 66 I HA 0.297 4.468 4.170 0.001 0.000 0.285 66 I C 0.496 176.527 176.117 -0.143 0.000 1.168 66 I CA 0.829 61.978 61.300 -0.252 0.000 1.424 66 I CB 0.479 38.172 38.000 -0.512 0.000 1.377 66 I HN 0.228 nan 8.210 nan 0.000 0.560 67 E N 3.923 124.074 120.200 -0.083 0.000 2.393 67 E HA 0.817 5.168 4.350 0.001 0.000 0.273 67 E C -0.282 176.309 176.600 -0.014 0.000 0.918 67 E CA -0.915 55.446 56.400 -0.065 0.000 0.773 67 E CB 2.591 32.255 29.700 -0.060 0.000 1.275 67 E HN 0.763 nan 8.360 nan 0.000 0.451 68 G N 0.269 109.032 108.800 -0.061 0.000 2.343 68 G HA2 0.124 4.084 3.960 0.001 0.000 0.289 68 G HA3 0.124 4.084 3.960 0.001 0.000 0.289 68 G C -2.081 172.759 174.900 -0.100 0.000 1.295 68 G CA -1.000 44.106 45.100 0.009 0.000 0.869 68 G HN 0.277 nan 8.290 nan 0.000 0.522 69 Y N -0.388 119.934 120.300 0.036 0.000 2.334 69 Y HA 0.526 5.076 4.550 0.001 0.000 0.328 69 Y C 0.986 176.909 175.900 0.038 0.000 1.130 69 Y CA -0.672 57.449 58.100 0.036 0.000 1.163 69 Y CB 1.879 40.361 38.460 0.036 0.000 1.207 69 Y HN 0.319 nan 8.280 nan 0.000 0.471 70 V N 5.449 125.461 119.914 0.164 0.000 2.479 70 V HA -0.019 4.102 4.120 0.001 0.000 0.281 70 V C 1.061 177.228 176.094 0.120 0.000 1.031 70 V CA 0.346 62.712 62.300 0.111 0.000 1.038 70 V CB -0.024 31.856 31.823 0.095 0.000 0.981 70 V HN 0.842 nan 8.190 nan 0.000 0.478 71 I N -0.371 120.256 120.570 0.094 0.000 4.139 71 I HA 0.562 4.732 4.170 0.001 0.000 0.335 71 I C 0.257 176.406 176.117 0.052 0.000 1.327 71 I CA 0.296 61.641 61.300 0.074 0.000 1.112 71 I CB 0.730 38.770 38.000 0.067 0.000 1.058 71 I HN 0.551 nan 8.210 nan 0.000 0.396 72 D N 0.844 121.273 120.400 0.049 0.000 2.694 72 D HA 0.361 5.002 4.640 0.001 0.000 0.260 72 D C -1.691 174.629 176.300 0.033 0.000 1.250 72 D CA -0.297 53.725 54.000 0.037 0.000 0.763 72 D CB 2.294 43.114 40.800 0.034 0.000 1.311 72 D HN 0.289 nan 8.370 nan 0.000 0.420 73 E N 0.665 120.882 120.200 0.029 0.000 2.335 73 E HA 0.546 4.896 4.350 0.001 0.000 0.280 73 E C -1.106 175.512 176.600 0.030 0.000 0.918 73 E CA -0.535 55.881 56.400 0.027 0.000 0.765 73 E CB 1.553 31.264 29.700 0.018 0.000 1.218 73 E HN 0.511 nan 8.360 nan 0.000 0.425 74 T N 0.339 114.914 114.554 0.036 0.000 2.762 74 T HA 0.375 4.725 4.350 0.001 0.000 0.272 74 T C 1.085 175.810 174.700 0.042 0.000 0.982 74 T CA -0.711 61.411 62.100 0.036 0.000 1.013 74 T CB 1.353 70.243 68.868 0.036 0.000 1.309 74 T HN 0.535 nan 8.240 nan 0.000 0.572 75 R N 0.259 120.783 120.500 0.040 0.000 2.081 75 R HA -0.051 4.290 4.340 0.001 0.000 0.235 75 R C 1.031 177.365 176.300 0.056 0.000 1.131 75 R CA 1.799 57.925 56.100 0.044 0.000 0.960 75 R CB -0.274 30.048 30.300 0.037 0.000 0.856 75 R HN 0.626 nan 8.270 nan 0.000 0.436 76 N N -1.236 117.499 118.700 0.058 0.000 2.197 76 N HA 0.105 4.846 4.740 0.001 0.000 0.201 76 N C -0.163 175.400 175.510 0.088 0.000 1.148 76 N CA 0.293 53.385 53.050 0.071 0.000 0.883 76 N CB 0.883 39.406 38.487 0.060 0.000 1.012 76 N HN 0.098 nan 8.380 nan 0.000 0.507 77 M N 0.498 120.145 119.600 0.079 0.000 2.690 77 M HA 0.486 4.966 4.480 0.001 0.000 0.302 77 M C -0.797 175.550 176.300 0.078 0.000 1.234 77 M CA -0.522 54.831 55.300 0.088 0.000 0.853 77 M CB 2.385 35.026 32.600 0.069 0.000 1.748 77 M HN -0.240 nan 8.290 nan 0.000 0.469 78 L N 1.358 122.632 121.223 0.084 0.000 2.410 78 L HA 0.589 4.929 4.340 0.001 0.000 0.270 78 L C -1.145 175.761 176.870 0.060 0.000 0.983 78 L CA -0.898 53.963 54.840 0.035 0.000 0.822 78 L CB 2.418 44.439 42.059 -0.063 0.000 1.285 78 L HN 0.383 nan 8.230 nan 0.000 0.409 79 V N 5.216 125.163 119.914 0.055 0.000 2.350 79 V HA 0.420 4.541 4.120 0.001 0.000 0.276 79 V C 0.115 176.262 176.094 0.088 0.000 1.028 79 V CA -0.259 62.088 62.300 0.078 0.000 0.860 79 V CB 1.522 33.382 31.823 0.062 0.000 0.990 79 V HN 0.478 nan 8.190 nan 0.000 0.453 80 I N 3.962 124.610 120.570 0.130 0.000 2.404 80 I HA 0.659 4.829 4.170 0.001 0.000 0.293 80 I C 0.419 176.649 176.117 0.188 0.000 0.992 80 I CA -0.550 60.833 61.300 0.138 0.000 1.149 80 I CB 1.859 39.930 38.000 0.118 0.000 1.315 80 I HN 0.624 nan 8.210 nan 0.000 0.446 81 A N 5.094 128.018 122.820 0.173 0.000 2.341 81 A HA 0.748 5.068 4.320 0.001 0.000 0.326 81 A C 0.296 178.001 177.584 0.202 0.000 1.402 81 A CA -0.191 51.948 52.037 0.171 0.000 0.957 81 A CB 0.145 19.225 19.000 0.134 0.000 1.151 81 A HN 0.904 nan 8.150 nan 0.000 0.533 82 G N 0.253 109.188 108.800 0.225 0.000 3.414 82 G HA2 0.237 4.198 3.960 0.001 0.000 0.189 82 G HA3 0.237 4.198 3.960 0.001 0.000 0.189 82 G C 0.726 175.733 174.900 0.178 0.000 1.329 82 G CA 0.658 45.883 45.100 0.209 0.000 0.851 82 G HN 0.502 nan 8.290 nan 0.000 0.671 83 D N -0.054 120.460 120.400 0.190 0.000 2.178 83 D HA -0.015 4.626 4.640 0.001 0.000 0.202 83 D C 0.772 177.137 176.300 0.109 0.000 0.974 83 D CA 0.729 54.812 54.000 0.139 0.000 0.841 83 D CB 0.302 41.190 40.800 0.146 0.000 0.953 83 D HN 0.201 nan 8.370 nan 0.000 0.478 84 R N -0.482 120.102 120.500 0.141 0.000 2.930 84 R HA 0.466 4.807 4.340 0.001 0.000 0.257 84 R C -0.415 175.881 176.300 -0.007 0.000 1.107 84 R CA -0.985 55.098 56.100 -0.027 0.000 0.999 84 R CB 1.738 31.889 30.300 -0.247 0.000 1.209 84 R HN -0.054 nan 8.270 nan 0.000 0.486 85 I N 1.384 121.879 120.570 -0.125 0.000 2.315 85 I HA 0.221 4.392 4.170 0.001 0.000 0.291 85 I C -0.681 175.356 176.117 -0.134 0.000 1.006 85 I CA -0.446 60.834 61.300 -0.033 0.000 1.265 85 I CB 0.505 38.486 38.000 -0.033 0.000 1.387 85 I HN 0.434 nan 8.210 nan 0.000 0.475 86 W N 5.909 127.213 121.300 0.006 0.000 2.666 86 W HA 0.475 5.136 4.660 0.001 0.000 0.334 86 W C -0.025 176.483 176.519 -0.019 0.000 1.051 86 W CA -0.703 56.632 57.345 -0.016 0.000 1.224 86 W CB 1.416 30.863 29.460 -0.022 0.000 1.405 86 W HN 0.220 nan 8.180 nan 0.000 0.513 87 K N 2.948 123.469 120.400 0.200 0.000 2.367 87 K HA 0.494 4.814 4.320 0.001 0.000 0.263 87 K C -0.781 175.886 176.600 0.112 0.000 1.000 87 K CA -0.758 55.600 56.287 0.118 0.000 0.891 87 K CB 1.356 33.892 32.500 0.059 0.000 1.117 87 K HN 0.378 nan 8.250 nan 0.000 0.443 88 V N 0.667 120.648 119.914 0.111 0.000 2.628 88 V HA 0.623 4.744 4.120 0.001 0.000 0.306 88 V C -2.628 173.537 176.094 0.117 0.000 1.045 88 V CA -2.783 59.563 62.300 0.076 0.000 0.905 88 V CB 1.619 33.492 31.823 0.084 0.000 0.997 88 V HN 0.537 nan 8.190 nan 0.000 0.436 89 P HA 0.309 nan 4.420 nan 0.000 0.276 89 P C -0.117 177.275 177.300 0.153 0.000 1.230 89 P CA -0.230 62.933 63.100 0.105 0.000 0.776 89 P CB 1.473 33.218 31.700 0.075 0.000 0.888 90 K N 1.857 122.376 120.400 0.198 0.000 2.103 90 K HA -0.134 4.186 4.320 0.001 0.000 0.204 90 K C 1.571 178.241 176.600 0.117 0.000 1.052 90 K CA 1.809 58.266 56.287 0.283 0.000 0.945 90 K CB -0.305 32.362 32.500 0.279 0.000 0.722 90 K HN 0.550 nan 8.250 nan 0.000 0.443 91 D N 1.005 121.450 120.400 0.076 0.000 2.182 91 D HA -0.134 4.507 4.640 0.001 0.000 0.201 91 D C 1.347 177.635 176.300 -0.021 0.000 0.986 91 D CA 1.303 55.322 54.000 0.032 0.000 0.847 91 D CB -0.259 40.563 40.800 0.037 0.000 0.942 91 D HN 0.194 nan 8.370 nan 0.000 0.467 92 V N -1.945 117.944 119.914 -0.041 0.000 3.043 92 V HA 0.431 4.551 4.120 0.001 0.000 0.357 92 V C 0.123 176.123 176.094 -0.158 0.000 1.372 92 V CA -0.128 62.116 62.300 -0.094 0.000 1.214 92 V CB -0.799 30.970 31.823 -0.090 0.000 1.224 92 V HN 0.297 nan 8.190 nan 0.000 0.507 93 S N 0.344 115.893 115.700 -0.251 0.000 2.570 93 S HA 0.866 5.337 4.470 0.001 0.000 0.286 93 S C -0.984 173.245 174.600 -0.619 0.000 1.099 93 S CA -0.809 57.111 58.200 -0.468 0.000 0.913 93 S CB 2.640 65.430 63.200 -0.683 0.000 1.085 93 S HN 0.139 nan 8.310 nan 0.000 0.480 94 I N 2.319 122.539 120.570 -0.583 0.000 2.389 94 I HA 0.447 4.618 4.170 0.001 0.000 0.288 94 I C -1.057 174.762 176.117 -0.496 0.000 0.999 94 I CA -0.556 60.493 61.300 -0.418 0.000 1.129 94 I CB 0.653 38.526 38.000 -0.211 0.000 1.288 94 I HN 0.678 nan 8.210 nan 0.000 0.444 95 F N 3.593 123.477 119.950 -0.109 0.000 2.483 95 F HA 0.466 4.993 4.527 0.000 0.000 0.329 95 F C 0.643 176.270 175.800 -0.287 0.000 1.064 95 F CA -0.687 57.137 58.000 -0.295 0.000 0.986 95 F CB 1.696 40.386 39.000 -0.518 0.000 1.218 95 F HN 0.413 nan 8.300 nan 0.000 0.484 96 E N 2.346 122.426 120.200 -0.199 0.000 2.220 96 E HA 0.363 4.713 4.350 0.001 0.000 0.256 96 E C -1.802 174.625 176.600 -0.287 0.000 0.881 96 E CA -0.438 55.877 56.400 -0.141 0.000 0.766 96 E CB 0.858 30.502 29.700 -0.093 0.000 1.187 96 E HN 0.420 nan 8.360 nan 0.000 0.419 97 F N 1.900 121.838 119.950 -0.019 0.000 2.425 97 F HA 0.333 4.860 4.527 0.000 0.000 0.331 97 F C 0.618 176.369 175.800 -0.082 0.000 1.085 97 F CA -0.743 57.214 58.000 -0.072 0.000 1.028 97 F CB 1.467 40.409 39.000 -0.097 0.000 1.177 97 F HN 0.391 nan 8.300 nan 0.000 0.487 98 E N 1.664 121.915 120.200 0.085 0.000 2.133 98 E HA 0.626 4.976 4.350 0.001 0.000 0.274 98 E C -0.876 175.729 176.600 0.008 0.000 0.930 98 E CA -0.741 55.668 56.400 0.016 0.000 0.770 98 E CB 1.243 30.923 29.700 -0.033 0.000 1.104 98 E HN 0.756 nan 8.360 nan 0.000 0.403 99 A N 3.833 126.643 122.820 -0.016 0.000 2.296 99 A HA 0.101 4.421 4.320 0.001 0.000 0.264 99 A C 0.666 178.238 177.584 -0.021 0.000 1.097 99 A CA -0.314 51.694 52.037 -0.047 0.000 0.811 99 A CB 0.362 19.321 19.000 -0.069 0.000 1.072 99 A HN 0.848 nan 8.150 nan 0.000 0.495 100 D N 0.247 120.635 120.400 -0.020 0.000 2.182 100 D HA -0.161 4.479 4.640 0.001 0.000 0.201 100 D C 0.823 177.126 176.300 0.006 0.000 0.986 100 D CA 2.022 56.026 54.000 0.006 0.000 0.847 100 D CB -0.256 40.551 40.800 0.012 0.000 0.942 100 D HN 0.769 nan 8.370 nan 0.000 0.467 101 D N -1.493 118.904 120.400 -0.005 0.000 2.328 101 D HA 0.211 4.852 4.640 0.001 0.000 0.226 101 D C 1.481 177.780 176.300 -0.002 0.000 1.066 101 D CA 0.623 54.622 54.000 -0.002 0.000 0.861 101 D CB 0.170 40.966 40.800 -0.006 0.000 0.912 101 D HN 0.188 nan 8.370 nan 0.000 0.521 102 G N -0.513 108.285 108.800 -0.003 0.000 2.268 102 G HA2 -0.298 3.662 3.960 0.001 0.000 0.240 102 G HA3 -0.298 3.662 3.960 0.001 0.000 0.240 102 G C 0.609 175.504 174.900 -0.008 0.000 1.010 102 G CA 0.136 45.234 45.100 -0.003 0.000 0.618 102 G HN 0.434 nan 8.290 nan 0.000 0.516 103 T N 3.461 118.008 114.554 -0.011 0.000 2.933 103 T HA 0.383 4.733 4.350 0.001 0.000 0.306 103 T C 0.353 175.048 174.700 -0.009 0.000 1.045 103 T CA 0.484 62.576 62.100 -0.013 0.000 1.143 103 T CB 0.801 69.658 68.868 -0.020 0.000 1.003 103 T HN 0.241 nan 8.240 nan 0.000 0.540 104 K N 3.452 123.849 120.400 -0.004 0.000 2.185 104 K HA 0.489 4.809 4.320 0.001 0.000 0.269 104 K C -0.316 176.294 176.600 0.017 0.000 0.987 104 K CA -0.413 55.876 56.287 0.004 0.000 0.865 104 K CB 1.707 34.203 32.500 -0.006 0.000 1.090 104 K HN 0.525 nan 8.250 nan 0.000 0.450 105 I N 3.025 123.627 120.570 0.052 0.000 2.410 105 I HA 0.245 4.416 4.170 0.001 0.000 0.286 105 I C -0.136 176.055 176.117 0.124 0.000 1.009 105 I CA -0.647 60.699 61.300 0.077 0.000 1.111 105 I CB 1.469 39.516 38.000 0.078 0.000 1.262 105 I HN 0.200 nan 8.210 nan 0.000 0.443 106 K N 7.247 127.695 120.400 0.078 0.000 2.213 106 K HA 0.732 5.052 4.320 0.001 0.000 0.270 106 K C -0.957 175.702 176.600 0.097 0.000 1.002 106 K CA -0.584 55.747 56.287 0.074 0.000 0.868 106 K CB 2.641 35.154 32.500 0.022 0.000 1.093 106 K HN 0.521 nan 8.250 nan 0.000 0.454 107 I N 3.479 124.136 120.570 0.144 0.000 2.775 107 I HA 0.307 4.477 4.170 0.001 0.000 0.295 107 I C -2.804 173.391 176.117 0.130 0.000 1.287 107 I CA -2.490 58.893 61.300 0.138 0.000 1.029 107 I CB 2.722 40.829 38.000 0.177 0.000 1.282 107 I HN 0.361 nan 8.210 nan 0.000 0.426 108 P HA 0.170 nan 4.420 nan 0.000 0.268 108 P C 0.515 177.870 177.300 0.092 0.000 1.205 108 P CA 0.096 63.206 63.100 0.016 0.000 0.771 108 P CB 0.908 32.610 31.700 0.004 0.000 0.858 109 G N 2.251 111.067 108.800 0.026 0.000 2.448 109 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 109 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 109 G C 1.286 176.292 174.900 0.176 0.000 1.127 109 G CA 0.263 45.501 45.100 0.229 0.000 0.766 109 G HN 0.562 nan 8.290 nan 0.000 0.552 110 E N 0.124 120.372 120.200 0.080 0.000 2.209 110 E HA -0.146 4.204 4.350 0.001 0.000 0.196 110 E C 2.315 178.964 176.600 0.081 0.000 0.993 110 E CA 0.438 56.879 56.400 0.068 0.000 0.819 110 E CB 0.065 29.784 29.700 0.033 0.000 0.745 110 E HN 0.152 nan 8.360 nan 0.000 0.477 111 R N -0.262 120.292 120.500 0.091 0.000 2.276 111 R HA 0.013 4.354 4.340 0.001 0.000 0.203 111 R C 1.543 177.899 176.300 0.094 0.000 1.017 111 R CA 0.457 56.607 56.100 0.084 0.000 1.010 111 R CB -0.022 30.325 30.300 0.078 0.000 0.900 111 R HN 0.301 nan 8.270 nan 0.000 0.469 112 L N 0.489 121.786 121.223 0.124 0.000 2.769 112 L HA 0.210 4.550 4.340 0.001 0.000 0.240 112 L C 0.127 177.059 176.870 0.103 0.000 1.163 112 L CA -0.317 54.590 54.840 0.110 0.000 0.962 112 L CB 0.646 42.789 42.059 0.141 0.000 1.258 112 L HN -0.252 nan 8.230 nan 0.000 0.513 113 V N 1.446 121.420 119.914 0.099 0.000 2.585 113 V HA 0.524 4.644 4.120 0.001 0.000 0.296 113 V C 0.799 176.934 176.094 0.068 0.000 1.035 113 V CA 0.452 62.803 62.300 0.084 0.000 1.084 113 V CB 0.451 32.318 31.823 0.074 0.000 0.953 113 V HN 0.526 nan 8.190 nan 0.000 0.483 114 G N 4.694 113.530 108.800 0.061 0.000 2.453 114 G HA2 -0.026 3.934 3.960 0.001 0.000 0.665 114 G HA3 -0.026 3.934 3.960 0.001 0.000 0.665 114 G C -0.775 174.154 174.900 0.048 0.000 1.411 114 G CA -1.159 43.971 45.100 0.051 0.000 0.889 114 G HN 0.688 nan 8.290 nan 0.000 0.651 115 R N 2.290 122.814 120.500 0.039 0.000 2.640 115 R HA 0.188 4.529 4.340 0.001 0.000 0.270 115 R C -1.412 174.912 176.300 0.040 0.000 1.024 115 R CA -0.510 55.611 56.100 0.035 0.000 1.085 115 R CB 0.619 30.935 30.300 0.026 0.000 0.963 115 R HN 0.301 nan 8.270 nan 0.000 0.426 116 P HA -0.273 nan 4.420 nan 0.000 0.216 116 P C 0.862 178.193 177.300 0.051 0.000 1.153 116 P CA 1.558 64.683 63.100 0.041 0.000 0.858 116 P CB 0.090 31.808 31.700 0.030 0.000 0.789 117 E N -0.812 119.410 120.200 0.038 0.000 2.150 117 E HA -0.159 4.191 4.350 0.001 0.000 0.193 117 E C 1.836 178.456 176.600 0.033 0.000 0.985 117 E CA 1.142 57.562 56.400 0.033 0.000 0.814 117 E CB -0.878 28.832 29.700 0.016 0.000 0.752 117 E HN 0.201 nan 8.360 nan 0.000 0.466 118 M N 0.523 120.142 119.600 0.032 0.000 2.156 118 M HA -0.014 4.467 4.480 0.001 0.000 0.264 118 M C 2.449 178.784 176.300 0.059 0.000 1.067 118 M CA 1.327 56.644 55.300 0.028 0.000 1.131 118 M CB -0.187 32.428 32.600 0.026 0.000 1.368 118 M HN 0.061 nan 8.290 nan 0.000 0.416 119 R N 0.529 121.079 120.500 0.084 0.000 2.120 119 R HA -0.080 4.261 4.340 0.001 0.000 0.234 119 R C 2.061 178.483 176.300 0.204 0.000 1.123 119 R CA 1.080 57.260 56.100 0.133 0.000 0.975 119 R CB -0.559 29.815 30.300 0.123 0.000 0.866 119 R HN 0.384 nan 8.270 nan 0.000 0.446 120 L N 0.884 122.215 121.223 0.180 0.000 2.265 120 L HA -0.173 4.167 4.340 0.001 0.000 0.215 120 L C 2.063 179.031 176.870 0.163 0.000 1.117 120 L CA 1.287 56.251 54.840 0.206 0.000 0.782 120 L CB -0.206 41.940 42.059 0.145 0.000 0.914 120 L HN 0.142 nan 8.230 nan 0.000 0.441 121 K N 0.083 120.545 120.400 0.103 0.000 2.283 121 K HA -0.151 4.170 4.320 0.001 0.000 0.202 121 K C 1.818 178.502 176.600 0.139 0.000 1.048 121 K CA 0.906 57.213 56.287 0.033 0.000 0.948 121 K CB -0.002 32.449 32.500 -0.081 0.000 0.742 121 K HN 0.289 nan 8.250 nan 0.000 0.458 122 K N 0.549 121.046 120.400 0.162 0.000 2.442 122 K HA -0.097 4.223 4.320 0.001 0.000 0.198 122 K C 1.913 178.591 176.600 0.131 0.000 1.042 122 K CA 0.510 56.908 56.287 0.185 0.000 0.958 122 K CB 0.024 32.667 32.500 0.240 0.000 0.766 122 K HN 0.084 nan 8.250 nan 0.000 0.474 123 R N 0.206 120.665 120.500 -0.068 0.000 2.148 123 R HA -0.072 4.268 4.340 0.001 0.000 0.223 123 R C -0.299 175.835 176.300 -0.277 0.000 1.088 123 R CA 0.514 56.246 56.100 -0.614 0.000 0.985 123 R CB 0.179 29.725 30.300 -1.258 0.000 0.880 123 R HN 0.057 nan 8.270 nan 0.000 0.451 124 W N 2.256 123.414 121.300 -0.237 0.000 2.356 124 W HA 0.229 4.890 4.660 0.001 0.000 0.311 124 W C -0.255 176.215 176.519 -0.082 0.000 1.328 124 W CA -0.289 56.961 57.345 -0.159 0.000 1.251 124 W CB 0.538 29.927 29.460 -0.117 0.000 1.280 124 W HN -0.212 nan 8.180 nan 0.000 0.524 125 K N 3.924 124.366 120.400 0.070 0.000 2.185 125 K HA 0.352 4.673 4.320 0.001 0.000 0.269 125 K C -0.185 176.483 176.600 0.112 0.000 0.987 125 K CA -1.071 55.273 56.287 0.094 0.000 0.865 125 K CB 1.384 33.858 32.500 -0.044 0.000 1.090 125 K HN 0.370 nan 8.250 nan 0.000 0.450 126 K N 2.070 122.618 120.400 0.247 0.000 2.449 126 K HA 0.330 4.650 4.320 0.001 0.000 0.257 126 K C -1.077 175.780 176.600 0.429 0.000 0.989 126 K CA -0.781 55.651 56.287 0.241 0.000 0.916 126 K CB 0.725 33.325 32.500 0.165 0.000 1.136 126 K HN 0.288 nan 8.250 nan 0.000 0.439 127 W N 0.000 121.318 121.300 0.030 0.000 2.388 127 W HA 0.000 4.660 4.660 0.000 0.000 0.303 127 W CA 0.000 57.358 57.345 0.022 0.000 1.226 127 W CB 0.000 29.471 29.460 0.018 0.000 1.126 127 W HN 0.000 nan 8.180 nan 0.000 0.535