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 3jvf_1_A DATA FIRST_RESID 24 DATA SEQUENCE SMKLDIGIIN ENQRVSMSRN IESRSTSPWN YTVTWDPNRY PSEVVQAQcR DATA SEQUENCE NLGcINAQGK EDISMNSVPI QQETLVVRRK HXXXXXSFQL EKVLVTVGcT DATA SEQUENCE cVTPVIHHV 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.610 174.600 0.017 0.000 1.055 24 S CA 0.000 58.210 58.200 0.017 0.000 1.107 24 S CB 0.000 63.214 63.200 0.024 0.000 0.593 25 M N 1.724 121.337 119.600 0.022 0.000 2.263 25 M HA 0.692 5.172 4.480 -0.000 0.000 0.295 25 M C -0.802 175.510 176.300 0.019 0.000 1.028 25 M CA -0.508 54.803 55.300 0.019 0.000 0.921 25 M CB 1.721 34.333 32.600 0.019 0.000 1.601 25 M HN 0.878 nan 8.290 nan 0.000 0.440 26 K N 4.825 125.232 120.400 0.011 0.000 2.316 26 K HA 0.441 4.761 4.320 -0.000 0.000 0.289 26 K C -0.836 175.762 176.600 -0.003 0.000 1.070 26 K CA -0.400 55.891 56.287 0.007 0.000 0.928 26 K CB 0.310 32.812 32.500 0.004 0.000 1.039 26 K HN 0.703 nan 8.250 nan 0.000 0.480 27 L N 1.897 123.114 121.223 -0.011 0.000 2.468 27 L HA 0.508 4.848 4.340 -0.000 0.000 0.254 27 L C -0.521 176.326 176.870 -0.039 0.000 1.171 27 L CA 0.221 55.040 54.840 -0.036 0.000 0.809 27 L CB 1.538 43.552 42.059 -0.074 0.000 1.155 27 L HN 0.862 nan 8.230 nan 0.000 0.473 28 D N -0.662 119.709 120.400 -0.050 0.000 2.614 28 D HA 0.265 4.905 4.640 -0.000 0.000 0.264 28 D C 1.246 177.508 176.300 -0.063 0.000 1.092 28 D CA -0.409 53.565 54.000 -0.044 0.000 1.071 28 D CB 1.038 41.820 40.800 -0.030 0.000 1.443 28 D HN 0.478 nan 8.370 nan 0.000 0.528 29 I N -1.002 119.536 120.570 -0.052 0.000 2.185 29 I HA -0.088 4.082 4.170 -0.000 0.000 0.246 29 I C 1.295 177.372 176.117 -0.066 0.000 1.088 29 I CA 1.727 62.990 61.300 -0.061 0.000 1.347 29 I CB -0.807 37.167 38.000 -0.042 0.000 1.041 29 I HN 0.530 nan 8.210 nan 0.000 0.415 30 G N 1.846 110.618 108.800 -0.046 0.000 2.566 30 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.280 30 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.280 30 G C 0.405 175.293 174.900 -0.021 0.000 1.225 30 G CA 0.462 45.541 45.100 -0.035 0.000 0.966 30 G HN 1.093 nan 8.290 nan 0.000 0.560 31 I N -1.021 119.548 120.570 -0.003 0.000 6.214 31 I HA -0.194 3.976 4.170 -0.000 0.000 0.126 31 I C 0.793 176.925 176.117 0.024 0.000 1.821 31 I CA 0.212 61.528 61.300 0.027 0.000 2.045 31 I CB -1.841 36.159 38.000 -0.000 0.000 3.452 31 I HN 0.543 nan 8.210 nan 0.000 0.172 32 I N 2.887 123.468 120.570 0.018 0.000 2.662 32 I HA -0.059 4.111 4.170 -0.000 0.000 0.285 32 I C 1.604 177.730 176.117 0.016 0.000 1.161 32 I CA 0.592 61.899 61.300 0.012 0.000 1.415 32 I CB 0.071 38.075 38.000 0.007 0.000 1.385 32 I HN 0.505 nan 8.210 nan 0.000 0.552 33 N N 4.544 123.252 118.700 0.013 0.000 2.735 33 N HA -0.235 4.505 4.740 -0.000 0.000 0.248 33 N C 1.058 176.581 175.510 0.021 0.000 1.083 33 N CA 1.254 54.312 53.050 0.014 0.000 0.703 33 N CB -0.467 38.026 38.487 0.009 0.000 1.005 33 N HN 0.816 nan 8.380 nan 0.000 0.550 34 E N -0.858 119.360 120.200 0.030 0.000 2.085 34 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 34 E C 1.505 178.127 176.600 0.037 0.000 0.994 34 E CA 1.700 58.129 56.400 0.047 0.000 0.801 34 E CB -1.608 28.127 29.700 0.059 0.000 0.743 34 E HN 0.909 nan 8.360 nan 0.000 0.453 35 N N 0.945 119.661 118.700 0.026 0.000 3.127 35 N HA 0.278 5.018 4.740 -0.000 0.000 0.317 35 N C 0.147 175.666 175.510 0.016 0.000 1.242 35 N CA 0.606 53.669 53.050 0.021 0.000 1.203 35 N CB -0.280 38.216 38.487 0.016 0.000 1.462 35 N HN 0.594 nan 8.380 nan 0.000 0.546 36 Q N 0.012 119.822 119.800 0.017 0.000 2.340 36 Q HA 0.625 4.965 4.340 -0.000 0.000 0.268 36 Q C -0.437 175.569 176.000 0.010 0.000 1.031 36 Q CA -0.745 55.065 55.803 0.012 0.000 0.804 36 Q CB 1.225 29.969 28.738 0.010 0.000 1.286 36 Q HN 0.696 nan 8.270 nan 0.000 0.448 37 R N 2.130 122.635 120.500 0.009 0.000 2.338 37 R HA 0.522 4.862 4.340 -0.000 0.000 0.317 37 R C -0.635 175.670 176.300 0.007 0.000 0.968 37 R CA -0.472 55.633 56.100 0.007 0.000 0.849 37 R CB 0.842 31.146 30.300 0.007 0.000 1.128 37 R HN 0.560 nan 8.270 nan 0.000 0.448 38 V N 2.239 122.156 119.914 0.006 0.000 2.694 38 V HA 0.030 4.149 4.120 -0.000 0.000 0.306 38 V C 1.450 177.553 176.094 0.014 0.000 1.054 38 V CA 1.185 63.491 62.300 0.010 0.000 1.161 38 V CB 1.499 33.326 31.823 0.007 0.000 0.916 38 V HN 1.081 nan 8.190 nan 0.000 0.490 39 S N 3.788 119.500 115.700 0.020 0.000 2.557 39 S HA 0.286 4.756 4.470 -0.000 0.000 0.223 39 S C 0.493 175.111 174.600 0.030 0.000 0.969 39 S CA -0.347 57.865 58.200 0.021 0.000 0.927 39 S CB -0.109 63.103 63.200 0.019 0.000 0.806 39 S HN 0.595 nan 8.310 nan 0.000 0.489 40 M N 2.876 122.501 119.600 0.041 0.000 2.284 40 M HA 0.143 4.623 4.480 -0.000 0.000 0.351 40 M C 0.898 177.226 176.300 0.047 0.000 1.443 40 M CA 0.296 55.632 55.300 0.061 0.000 1.031 40 M CB -0.109 32.546 32.600 0.090 0.000 1.893 40 M HN 0.519 nan 8.290 nan 0.000 0.456 41 S N 4.990 120.718 115.700 0.046 0.000 2.629 41 S HA 0.063 4.533 4.470 -0.000 0.000 0.302 41 S C 0.622 175.236 174.600 0.023 0.000 1.244 41 S CA -0.093 58.125 58.200 0.030 0.000 1.098 41 S CB 0.090 63.307 63.200 0.029 0.000 0.858 41 S HN 0.511 nan 8.310 nan 0.000 0.502 42 R N 2.446 122.952 120.500 0.011 0.000 2.566 42 R HA -0.040 4.300 4.340 -0.000 0.000 0.273 42 R C 0.681 176.974 176.300 -0.011 0.000 0.981 42 R CA 0.588 56.688 56.100 -0.000 0.000 1.091 42 R CB -0.789 29.507 30.300 -0.006 0.000 0.924 42 R HN 0.973 nan 8.270 nan 0.000 0.411 43 N N 0.907 119.595 118.700 -0.021 0.000 2.776 43 N HA -0.216 4.523 4.740 -0.000 0.000 0.249 43 N C 0.880 176.339 175.510 -0.086 0.000 1.111 43 N CA 0.326 53.347 53.050 -0.049 0.000 0.711 43 N CB -0.711 37.748 38.487 -0.048 0.000 1.065 43 N HN 0.579 nan 8.380 nan 0.000 0.556 44 I N 1.346 121.882 120.570 -0.057 0.000 2.208 44 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 44 I C 2.629 178.504 176.117 -0.403 0.000 1.097 44 I CA 1.714 62.962 61.300 -0.087 0.000 1.363 44 I CB -0.227 37.828 38.000 0.092 0.000 1.051 44 I HN 0.373 nan 8.210 nan 0.000 0.413 45 E N 0.598 120.421 120.200 -0.629 0.000 2.209 45 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 45 E C 1.846 177.947 176.600 -0.831 0.000 0.993 45 E CA 1.765 57.281 56.400 -1.473 0.000 0.819 45 E CB -0.346 28.643 29.700 -1.185 0.000 0.745 45 E HN 0.415 nan 8.360 nan 0.000 0.477 46 S N 0.695 116.145 115.700 -0.417 0.000 2.427 46 S HA 0.132 4.602 4.470 -0.000 0.000 0.224 46 S C 1.875 176.371 174.600 -0.172 0.000 1.047 46 S CA 0.231 58.285 58.200 -0.242 0.000 0.953 46 S CB 0.028 63.139 63.200 -0.149 0.000 0.824 46 S HN 0.175 nan 8.310 nan 0.000 0.502 47 R N 1.654 122.065 120.500 -0.148 0.000 2.323 47 R HA 0.203 4.543 4.340 -0.000 0.000 0.198 47 R C 0.682 176.945 176.300 -0.061 0.000 0.988 47 R CA -0.062 55.989 56.100 -0.082 0.000 1.041 47 R CB 0.052 30.320 30.300 -0.054 0.000 0.926 47 R HN 0.206 nan 8.270 nan 0.000 0.476 48 S N -0.294 115.351 115.700 -0.092 0.000 2.592 48 S HA 0.004 4.474 4.470 -0.000 0.000 0.271 48 S C 1.579 176.187 174.600 0.014 0.000 1.326 48 S CA -0.379 57.817 58.200 -0.007 0.000 1.024 48 S CB 1.368 64.602 63.200 0.057 0.000 0.921 48 S HN 0.363 nan 8.310 nan 0.000 0.527 49 T N 0.513 115.092 114.554 0.043 0.000 3.051 49 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 49 T C 0.654 175.387 174.700 0.056 0.000 1.127 49 T CA 0.823 62.947 62.100 0.039 0.000 1.107 49 T CB -0.542 68.350 68.868 0.039 0.000 0.898 49 T HN 0.690 nan 8.240 nan 0.000 0.517 50 S N 0.903 116.662 115.700 0.098 0.000 2.204 50 S HA 0.533 5.003 4.470 -0.000 0.000 0.147 50 S C -3.155 171.578 174.600 0.222 0.000 1.711 50 S CA -1.498 56.781 58.200 0.131 0.000 1.274 50 S CB 1.189 64.466 63.200 0.130 0.000 1.257 50 S HN 0.168 nan 8.310 nan 0.000 0.404 51 P HA 0.506 nan 4.420 nan 0.000 0.273 51 P C -0.536 176.845 177.300 0.135 0.000 1.250 51 P CA -0.295 62.789 63.100 -0.026 0.000 0.793 51 P CB 0.320 31.953 31.700 -0.111 0.000 1.011 52 W N -0.980 120.258 121.300 -0.102 0.000 3.042 52 W HA 0.544 5.204 4.660 -0.000 0.000 0.342 52 W C -1.452 174.957 176.519 -0.184 0.000 1.240 52 W CA -0.684 56.565 57.345 -0.159 0.000 1.166 52 W CB 0.455 29.774 29.460 -0.235 0.000 1.469 52 W HN 0.017 nan 8.180 nan 0.000 0.579 53 N N 1.062 119.803 118.700 0.068 0.000 2.443 53 N HA 0.282 5.022 4.740 -0.000 0.000 0.295 53 N C -1.699 173.847 175.510 0.060 0.000 1.076 53 N CA -0.553 52.510 53.050 0.023 0.000 0.919 53 N CB 1.321 39.837 38.487 0.048 0.000 1.176 53 N HN 0.398 nan 8.380 nan 0.000 0.487 54 Y N 0.394 120.797 120.300 0.171 0.000 2.341 54 Y HA 0.209 4.758 4.550 -0.000 0.000 0.340 54 Y C 0.622 176.590 175.900 0.113 0.000 0.997 54 Y CA -0.222 57.986 58.100 0.180 0.000 1.149 54 Y CB 1.223 39.779 38.460 0.161 0.000 1.171 54 Y HN 0.245 nan 8.280 nan 0.000 0.494 55 T N 4.267 118.976 114.554 0.258 0.000 2.770 55 T HA 0.319 4.669 4.350 -0.000 0.000 0.297 55 T C -0.430 174.370 174.700 0.167 0.000 0.997 55 T CA -0.605 61.598 62.100 0.171 0.000 0.949 55 T CB 0.233 69.172 68.868 0.118 0.000 0.941 55 T HN 0.254 nan 8.240 nan 0.000 0.457 56 V N 5.620 125.626 119.914 0.154 0.000 2.405 56 V HA 0.287 4.407 4.120 -0.000 0.000 0.264 56 V C 0.994 177.185 176.094 0.161 0.000 1.048 56 V CA -0.596 61.799 62.300 0.159 0.000 0.966 56 V CB 0.125 32.042 31.823 0.156 0.000 1.015 56 V HN 1.021 nan 8.190 nan 0.000 0.477 57 T N 2.687 117.333 114.554 0.154 0.000 2.829 57 T HA 0.457 4.806 4.350 -0.000 0.000 0.282 57 T C -0.658 174.168 174.700 0.210 0.000 0.990 57 T CA -0.659 61.531 62.100 0.150 0.000 1.028 57 T CB 1.656 70.578 68.868 0.090 0.000 0.951 57 T HN 0.697 nan 8.240 nan 0.000 0.460 58 W N 3.975 125.293 121.300 0.030 0.000 2.587 58 W HA 0.487 5.147 4.660 -0.000 0.000 0.324 58 W C -1.599 174.938 176.519 0.031 0.000 1.040 58 W CA -0.589 56.775 57.345 0.031 0.000 1.222 58 W CB 1.640 31.118 29.460 0.030 0.000 1.381 58 W HN 0.803 nan 8.180 nan 0.000 0.483 59 D N 7.139 127.156 120.400 -0.639 0.000 2.787 59 D HA 0.313 4.953 4.640 -0.000 0.000 0.246 59 D C -2.096 173.809 176.300 -0.658 0.000 1.150 59 D CA -2.007 51.740 54.000 -0.423 0.000 0.864 59 D CB 3.323 43.986 40.800 -0.228 0.000 1.481 59 D HN 0.022 nan 8.370 nan 0.000 0.509 60 P HA 0.096 nan 4.420 nan 0.000 0.221 60 P C 0.525 177.771 177.300 -0.089 0.000 1.155 60 P CA 0.479 63.511 63.100 -0.113 0.000 0.812 60 P CB 0.502 32.250 31.700 0.081 0.000 0.801 61 N N -0.393 118.263 118.700 -0.074 0.000 2.279 61 N HA 0.100 4.840 4.740 -0.000 0.000 0.226 61 N C 0.066 175.565 175.510 -0.018 0.000 1.126 61 N CA 0.038 53.072 53.050 -0.025 0.000 0.846 61 N CB 0.356 38.830 38.487 -0.022 0.000 1.050 61 N HN 0.128 nan 8.380 nan 0.000 0.502 62 R N 0.321 120.784 120.500 -0.062 0.000 2.670 62 R HA 0.261 4.601 4.340 -0.000 0.000 0.289 62 R C -1.646 174.667 176.300 0.021 0.000 0.965 62 R CA -0.607 55.476 56.100 -0.029 0.000 0.899 62 R CB 1.298 31.545 30.300 -0.087 0.000 1.173 62 R HN -0.054 nan 8.270 nan 0.000 0.456 63 Y N 5.381 125.644 120.300 -0.061 0.000 2.331 63 Y HA 0.479 5.029 4.550 -0.000 0.000 0.334 63 Y C -2.461 173.406 175.900 -0.054 0.000 0.960 63 Y CA -2.760 55.301 58.100 -0.065 0.000 1.130 63 Y CB 1.711 40.153 38.460 -0.030 0.000 1.164 63 Y HN 0.547 nan 8.280 nan 0.000 0.458 64 P HA 0.108 nan 4.420 nan 0.000 0.268 64 P C 0.296 177.479 177.300 -0.195 0.000 1.205 64 P CA 0.284 63.090 63.100 -0.489 0.000 0.771 64 P CB 1.038 32.495 31.700 -0.406 0.000 0.858 65 S N 0.751 116.353 115.700 -0.164 0.000 2.402 65 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 65 S C 0.725 174.843 174.600 -0.803 0.000 1.021 65 S CA 0.605 58.481 58.200 -0.540 0.000 0.974 65 S CB -0.516 62.238 63.200 -0.743 0.000 0.800 65 S HN 0.605 nan 8.310 nan 0.000 0.484 66 E N 1.535 121.451 120.200 -0.473 0.000 2.194 66 E HA 0.384 4.734 4.350 -0.000 0.000 0.284 66 E C -1.216 175.360 176.600 -0.040 0.000 1.035 66 E CA -0.504 55.836 56.400 -0.101 0.000 0.836 66 E CB 1.293 31.164 29.700 0.285 0.000 1.070 66 E HN 0.151 nan 8.360 nan 0.000 0.401 67 V N 6.029 125.946 119.914 0.004 0.000 2.357 67 V HA 0.419 4.538 4.120 -0.000 0.000 0.284 67 V C -0.919 175.221 176.094 0.076 0.000 1.018 67 V CA -0.559 61.749 62.300 0.014 0.000 0.841 67 V CB 1.469 33.283 31.823 -0.015 0.000 0.991 67 V HN 0.494 nan 8.190 nan 0.000 0.437 68 V N 7.505 127.467 119.914 0.081 0.000 2.472 68 V HA 0.657 4.777 4.120 -0.000 0.000 0.290 68 V C -0.460 175.725 176.094 0.151 0.000 1.037 68 V CA -0.061 62.322 62.300 0.139 0.000 0.908 68 V CB 1.646 33.551 31.823 0.136 0.000 0.985 68 V HN 1.019 nan 8.190 nan 0.000 0.454 69 Q N 4.492 124.396 119.800 0.173 0.000 2.331 69 Q HA 0.661 5.000 4.340 -0.000 0.000 0.272 69 Q C -0.821 175.248 176.000 0.115 0.000 1.062 69 Q CA -0.595 55.280 55.803 0.119 0.000 0.806 69 Q CB 2.371 31.145 28.738 0.059 0.000 1.312 69 Q HN 0.982 nan 8.270 nan 0.000 0.431 70 A N 2.206 125.032 122.820 0.011 0.000 2.303 70 A HA 0.615 4.935 4.320 -0.000 0.000 0.317 70 A C -0.791 176.748 177.584 -0.076 0.000 1.149 70 A CA -0.367 51.608 52.037 -0.104 0.000 0.822 70 A CB 0.863 19.576 19.000 -0.478 0.000 1.131 70 A HN 0.636 nan 8.150 nan 0.000 0.493 71 Q N 0.412 120.212 119.800 -0.000 0.000 2.321 71 Q HA 0.396 4.736 4.340 -0.000 0.000 0.270 71 Q C -1.035 175.005 176.000 0.066 0.000 1.032 71 Q CA -0.209 55.605 55.803 0.017 0.000 0.784 71 Q CB 1.813 30.571 28.738 0.033 0.000 1.264 71 Q HN 0.761 nan 8.270 nan 0.000 0.448 72 c N 2.211 120.833 118.600 0.035 0.000 2.611 72 c HA 0.053 4.622 4.570 -0.000 0.000 0.416 72 c C 1.815 175.943 174.090 0.063 0.000 1.366 72 c CA 0.268 56.638 56.329 0.069 0.000 1.761 72 c CB 0.029 42.555 42.510 0.027 0.000 2.619 72 c HN 0.921 nan 8.230 nan 0.000 0.606 73 R N 1.696 122.241 120.500 0.075 0.000 2.105 73 R HA 0.102 4.442 4.340 -0.000 0.000 0.214 73 R C -0.098 176.220 176.300 0.030 0.000 1.091 73 R CA 0.917 57.043 56.100 0.043 0.000 1.007 73 R CB 0.156 30.475 30.300 0.031 0.000 0.912 73 R HN 0.843 nan 8.270 nan 0.000 0.450 74 N N -0.392 118.328 118.700 0.034 0.000 2.258 74 N HA 0.202 4.941 4.740 -0.000 0.000 0.299 74 N C -0.052 175.472 175.510 0.023 0.000 1.047 74 N CA -0.400 52.664 53.050 0.024 0.000 0.814 74 N CB 2.151 40.651 38.487 0.021 0.000 1.413 74 N HN -0.120 nan 8.380 nan 0.000 0.478 75 L N 0.217 121.450 121.223 0.016 0.000 2.187 75 L HA -0.023 4.316 4.340 -0.000 0.000 0.213 75 L C 1.408 178.286 176.870 0.014 0.000 1.100 75 L CA 1.138 55.985 54.840 0.013 0.000 0.765 75 L CB -0.561 41.502 42.059 0.008 0.000 0.904 75 L HN 0.634 nan 8.230 nan 0.000 0.437 76 G N -1.701 107.108 108.800 0.016 0.000 2.828 76 G HA2 0.437 4.396 3.960 -0.000 0.000 0.244 76 G HA3 0.437 4.396 3.960 -0.000 0.000 0.244 76 G C -1.193 173.720 174.900 0.022 0.000 1.365 76 G CA -0.355 44.755 45.100 0.016 0.000 1.041 76 G HN 0.107 nan 8.290 nan 0.000 0.560 77 c N -0.820 117.793 118.600 0.021 0.000 2.614 77 c HA 0.606 5.175 4.570 -0.000 0.000 0.320 77 c C 0.073 174.174 174.090 0.020 0.000 1.200 77 c CA -0.508 55.836 56.329 0.026 0.000 1.700 77 c CB 0.915 43.442 42.510 0.029 0.000 2.275 77 c HN 0.506 nan 8.230 nan 0.000 0.492 78 I N 3.850 124.431 120.570 0.019 0.000 2.342 78 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 78 I C 0.155 176.278 176.117 0.011 0.000 1.010 78 I CA 0.065 61.372 61.300 0.012 0.000 1.308 78 I CB 0.759 38.763 38.000 0.007 0.000 1.400 78 I HN 0.786 nan 8.210 nan 0.000 0.488 79 N N 5.753 124.458 118.700 0.009 0.000 2.317 79 N HA 0.139 4.879 4.740 -0.000 0.000 0.245 79 N C 0.828 176.341 175.510 0.005 0.000 1.294 79 N CA -0.200 52.855 53.050 0.008 0.000 0.924 79 N CB 0.489 38.980 38.487 0.007 0.000 1.186 79 N HN 0.611 nan 8.380 nan 0.000 0.495 80 A N -0.333 122.490 122.820 0.005 0.000 1.972 80 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 80 A C 1.968 179.552 177.584 0.000 0.000 1.169 80 A CA 1.360 53.398 52.037 0.002 0.000 0.635 80 A CB -0.901 18.101 19.000 0.003 0.000 0.810 80 A HN 0.787 nan 8.150 nan 0.000 0.446 81 Q N -1.887 117.914 119.800 0.001 0.000 2.234 81 Q HA 0.023 4.363 4.340 -0.000 0.000 0.206 81 Q C 1.401 177.401 176.000 -0.001 0.000 0.980 81 Q CA 0.957 56.760 55.803 0.000 0.000 0.869 81 Q CB -0.187 28.552 28.738 0.002 0.000 0.912 81 Q HN 0.968 nan 8.270 nan 0.000 0.436 82 G N 0.467 109.266 108.800 -0.001 0.000 2.184 82 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.206 82 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.206 82 G C -0.223 174.677 174.900 -0.001 0.000 0.995 82 G CA -0.353 44.746 45.100 -0.003 0.000 0.651 82 G HN 0.137 nan 8.290 nan 0.000 0.511 83 K N 0.970 121.371 120.400 0.001 0.000 2.185 83 K HA 0.399 4.719 4.320 -0.000 0.000 0.269 83 K C 0.063 176.666 176.600 0.005 0.000 0.987 83 K CA -0.689 55.599 56.287 0.003 0.000 0.865 83 K CB 2.065 34.567 32.500 0.003 0.000 1.090 83 K HN 0.372 nan 8.250 nan 0.000 0.450 84 E N 3.217 123.420 120.200 0.005 0.000 2.383 84 E HA -0.107 4.243 4.350 -0.000 0.000 0.257 84 E C -0.623 175.982 176.600 0.008 0.000 1.079 84 E CA -0.214 56.191 56.400 0.008 0.000 0.934 84 E CB 0.352 30.056 29.700 0.008 0.000 0.978 84 E HN 0.333 nan 8.360 nan 0.000 0.462 85 D N 5.009 125.416 120.400 0.010 0.000 2.312 85 D HA 0.039 4.679 4.640 -0.000 0.000 0.252 85 D C 0.643 176.949 176.300 0.011 0.000 1.150 85 D CA -0.170 53.836 54.000 0.011 0.000 0.870 85 D CB 0.835 41.642 40.800 0.012 0.000 1.153 85 D HN 0.590 nan 8.370 nan 0.000 0.457 86 I N 2.305 122.881 120.570 0.010 0.000 3.603 86 I HA -0.116 4.054 4.170 -0.000 0.000 0.297 86 I C 1.966 178.089 176.117 0.009 0.000 1.269 86 I CA 0.171 61.477 61.300 0.009 0.000 1.361 86 I CB 0.008 38.012 38.000 0.007 0.000 1.063 86 I HN 0.367 nan 8.210 nan 0.000 0.448 87 S N 0.291 115.998 115.700 0.011 0.000 2.603 87 S HA 0.048 4.518 4.470 -0.000 0.000 0.229 87 S C 0.574 175.182 174.600 0.014 0.000 0.972 87 S CA 0.239 58.447 58.200 0.013 0.000 0.935 87 S CB -0.177 63.032 63.200 0.016 0.000 0.769 87 S HN 0.236 nan 8.310 nan 0.000 0.536 88 M N 2.359 121.967 119.600 0.013 0.000 2.393 88 M HA 0.508 4.987 4.480 -0.000 0.000 0.299 88 M C -1.592 174.716 176.300 0.013 0.000 1.103 88 M CA -0.786 54.523 55.300 0.014 0.000 0.910 88 M CB 2.080 34.690 32.600 0.017 0.000 1.659 88 M HN -0.061 nan 8.290 nan 0.000 0.445 89 N N 0.969 119.676 118.700 0.012 0.000 2.498 89 N HA 0.383 5.122 4.740 -0.000 0.000 0.287 89 N C -1.114 174.405 175.510 0.014 0.000 1.097 89 N CA -0.281 52.775 53.050 0.010 0.000 0.973 89 N CB 1.677 40.168 38.487 0.005 0.000 1.153 89 N HN 0.562 nan 8.380 nan 0.000 0.472 90 S N 1.212 116.921 115.700 0.016 0.000 2.438 90 S HA 0.507 4.977 4.470 -0.000 0.000 0.316 90 S C -0.760 173.845 174.600 0.007 0.000 1.084 90 S CA -0.643 57.571 58.200 0.023 0.000 1.107 90 S CB 0.167 63.391 63.200 0.039 0.000 0.981 90 S HN 0.330 nan 8.310 nan 0.000 0.466 91 V N 7.173 127.083 119.914 -0.007 0.000 2.789 91 V HA 0.824 4.944 4.120 -0.000 0.000 0.311 91 V C -2.618 173.436 176.094 -0.067 0.000 1.073 91 V CA -2.246 60.036 62.300 -0.030 0.000 0.921 91 V CB 2.457 34.264 31.823 -0.026 0.000 1.009 91 V HN 0.807 nan 8.190 nan 0.000 0.426 92 P HA 0.492 nan 4.420 nan 0.000 0.280 92 P C -1.059 176.150 177.300 -0.152 0.000 1.272 92 P CA -0.511 62.492 63.100 -0.163 0.000 0.819 92 P CB 1.616 33.229 31.700 -0.145 0.000 1.122 93 I N 0.801 121.249 120.570 -0.202 0.000 2.436 93 I HA 0.319 4.488 4.170 -0.000 0.000 0.289 93 I C 0.312 176.346 176.117 -0.138 0.000 1.010 93 I CA -0.655 60.554 61.300 -0.152 0.000 1.098 93 I CB 1.813 39.718 38.000 -0.158 0.000 1.266 93 I HN 0.231 nan 8.210 nan 0.000 0.434 94 Q N 5.712 125.456 119.800 -0.093 0.000 2.348 94 Q HA 0.617 4.957 4.340 -0.000 0.000 0.271 94 Q C -1.176 174.789 176.000 -0.057 0.000 1.067 94 Q CA -1.127 54.631 55.803 -0.075 0.000 0.839 94 Q CB 2.875 31.577 28.738 -0.060 0.000 1.354 94 Q HN 0.421 nan 8.270 nan 0.000 0.447 95 Q N 1.009 120.781 119.800 -0.048 0.000 2.331 95 Q HA 0.270 4.610 4.340 -0.000 0.000 0.272 95 Q C -1.342 174.639 176.000 -0.031 0.000 1.062 95 Q CA -0.454 55.327 55.803 -0.037 0.000 0.806 95 Q CB 2.856 31.572 28.738 -0.035 0.000 1.312 95 Q HN 0.608 nan 8.270 nan 0.000 0.431 96 E N 1.165 121.349 120.200 -0.027 0.000 2.259 96 E HA 0.342 4.692 4.350 -0.000 0.000 0.281 96 E C -0.893 175.692 176.600 -0.024 0.000 1.027 96 E CA 0.188 56.574 56.400 -0.024 0.000 0.838 96 E CB 1.209 30.897 29.700 -0.020 0.000 1.066 96 E HN 0.450 nan 8.360 nan 0.000 0.401 97 T N 3.341 117.879 114.554 -0.026 0.000 2.901 97 T HA 0.489 4.839 4.350 -0.000 0.000 0.293 97 T C -1.087 173.593 174.700 -0.033 0.000 1.084 97 T CA -0.656 61.425 62.100 -0.031 0.000 1.008 97 T CB 0.862 69.708 68.868 -0.037 0.000 1.170 97 T HN 0.351 nan 8.240 nan 0.000 0.509 98 L N 3.471 124.671 121.223 -0.038 0.000 2.296 98 L HA 0.756 5.096 4.340 -0.000 0.000 0.286 98 L C -0.593 176.245 176.870 -0.054 0.000 1.023 98 L CA -0.860 53.959 54.840 -0.036 0.000 0.812 98 L CB 1.579 43.622 42.059 -0.026 0.000 1.223 98 L HN 0.585 nan 8.230 nan 0.000 0.421 99 V N 1.980 121.868 119.914 -0.043 0.000 3.007 99 V HA 0.539 4.658 4.120 -0.000 0.000 0.311 99 V C -0.637 175.458 176.094 0.002 0.000 1.120 99 V CA -0.921 61.348 62.300 -0.051 0.000 0.980 99 V CB 2.119 33.901 31.823 -0.068 0.000 1.033 99 V HN 0.406 nan 8.190 nan 0.000 0.429 100 V N 3.369 123.310 119.914 0.044 0.000 2.364 100 V HA 0.589 4.709 4.120 -0.000 0.000 0.272 100 V C 0.315 176.483 176.094 0.124 0.000 1.036 100 V CA -0.437 61.927 62.300 0.108 0.000 0.880 100 V CB 1.072 32.992 31.823 0.162 0.000 0.991 100 V HN 1.090 nan 8.190 nan 0.000 0.460 101 R N 7.191 127.746 120.500 0.091 0.000 2.234 101 R HA 0.444 4.784 4.340 -0.000 0.000 0.324 101 R C 0.131 176.475 176.300 0.074 0.000 1.054 101 R CA -0.498 55.638 56.100 0.061 0.000 0.912 101 R CB 0.495 30.808 30.300 0.021 0.000 1.030 101 R HN 0.771 nan 8.270 nan 0.000 0.455 102 R N 2.243 122.776 120.500 0.055 0.000 2.560 102 R HA 0.341 4.681 4.340 -0.000 0.000 0.270 102 R C -0.164 176.055 176.300 -0.134 0.000 1.074 102 R CA -0.453 55.617 56.100 -0.049 0.000 1.140 102 R CB 0.357 30.658 30.300 0.002 0.000 1.073 102 R HN 0.575 nan 8.270 nan 0.000 0.527 103 K N -0.287 119.954 120.400 -0.264 0.000 2.375 103 K HA 0.508 4.828 4.320 -0.000 0.000 0.249 103 K C 0.242 176.738 176.600 -0.174 0.000 0.942 103 K CA -0.130 56.043 56.287 -0.189 0.000 0.806 103 K CB 0.218 32.605 32.500 -0.188 0.000 1.227 103 K HN 0.881 nan 8.250 nan 0.000 0.430 111 F N 2.155 122.104 119.950 -0.001 0.000 2.449 111 F HA 0.709 5.236 4.527 -0.000 0.000 0.342 111 F C 0.253 176.056 175.800 0.005 0.000 1.127 111 F CA -0.355 57.647 58.000 0.002 0.000 0.975 111 F CB 2.125 41.127 39.000 0.003 0.000 1.146 111 F HN 0.602 nan 8.300 nan 0.000 0.444 112 Q N 4.245 124.145 119.800 0.167 0.000 2.372 112 Q HA 0.677 5.016 4.340 -0.000 0.000 0.273 112 Q C -1.895 174.160 176.000 0.092 0.000 1.078 112 Q CA -1.169 54.694 55.803 0.099 0.000 0.806 112 Q CB 2.189 30.955 28.738 0.047 0.000 1.332 112 Q HN 0.622 nan 8.270 nan 0.000 0.435 113 L N 0.074 121.338 121.223 0.067 0.000 2.334 113 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 113 L C -0.571 176.314 176.870 0.025 0.000 1.036 113 L CA -0.360 54.509 54.840 0.048 0.000 0.807 113 L CB 1.162 43.245 42.059 0.040 0.000 1.231 113 L HN 0.761 nan 8.230 nan 0.000 0.438 114 E N 0.116 120.325 120.200 0.014 0.000 2.430 114 E HA 0.461 4.811 4.350 -0.000 0.000 0.279 114 E C -1.407 175.190 176.600 -0.006 0.000 1.003 114 E CA -1.065 55.337 56.400 0.004 0.000 0.801 114 E CB 2.354 32.056 29.700 0.003 0.000 1.313 114 E HN 0.554 nan 8.360 nan 0.000 0.459 115 K N 1.042 121.437 120.400 -0.008 0.000 2.258 115 K HA 0.405 4.725 4.320 -0.000 0.000 0.284 115 K C -0.767 175.824 176.600 -0.016 0.000 1.051 115 K CA -0.446 55.833 56.287 -0.013 0.000 0.923 115 K CB 1.613 34.106 32.500 -0.012 0.000 1.046 115 K HN 0.145 nan 8.250 nan 0.000 0.474 116 V N 4.959 124.860 119.914 -0.021 0.000 2.540 116 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 116 V C -1.321 174.760 176.094 -0.022 0.000 1.035 116 V CA -1.131 61.156 62.300 -0.022 0.000 0.873 116 V CB 1.508 33.315 31.823 -0.027 0.000 0.992 116 V HN 0.638 nan 8.190 nan 0.000 0.428 117 L N 8.185 129.396 121.223 -0.019 0.000 2.302 117 L HA 0.536 4.876 4.340 -0.000 0.000 0.285 117 L C -0.438 176.419 176.870 -0.022 0.000 1.090 117 L CA 0.430 55.258 54.840 -0.021 0.000 0.866 117 L CB 0.762 42.809 42.059 -0.020 0.000 1.244 117 L HN 0.539 nan 8.230 nan 0.000 0.435 118 V N 4.229 124.128 119.914 -0.024 0.000 2.439 118 V HA 0.374 4.494 4.120 -0.000 0.000 0.282 118 V C 0.545 176.617 176.094 -0.038 0.000 1.039 118 V CA -0.410 61.877 62.300 -0.021 0.000 0.913 118 V CB 1.713 33.529 31.823 -0.012 0.000 0.983 118 V HN 0.770 nan 8.190 nan 0.000 0.460 119 T N 4.992 119.519 114.554 -0.046 0.000 2.728 119 T HA 0.256 4.606 4.350 -0.000 0.000 0.296 119 T C 0.920 175.549 174.700 -0.119 0.000 0.940 119 T CA -0.249 61.796 62.100 -0.092 0.000 1.013 119 T CB 1.410 70.217 68.868 -0.101 0.000 0.912 119 T HN 0.409 nan 8.240 nan 0.000 0.484 120 V N 2.651 122.466 119.914 -0.166 0.000 2.575 120 V HA 0.404 4.524 4.120 -0.000 0.000 0.242 120 V C 1.368 177.212 176.094 -0.417 0.000 1.045 120 V CA 1.181 63.392 62.300 -0.148 0.000 1.065 120 V CB -0.291 31.474 31.823 -0.098 0.000 0.717 120 V HN 1.007 nan 8.190 nan 0.000 0.467 121 G N -2.072 106.292 108.800 -0.726 0.000 2.489 121 G HA2 0.439 4.399 3.960 -0.000 0.000 0.305 121 G HA3 0.439 4.399 3.960 -0.000 0.000 0.305 121 G C -1.983 172.231 174.900 -1.145 0.000 1.311 121 G CA -0.071 44.041 45.100 -1.647 0.000 0.813 121 G HN 0.051 nan 8.290 nan 0.000 0.480 122 c N -0.786 117.063 118.600 -1.252 0.000 2.707 122 c HA 0.950 5.520 4.570 -0.000 0.000 0.313 122 c C 0.374 174.411 174.090 -0.089 0.000 1.209 122 c CA -0.332 55.784 56.329 -0.355 0.000 1.635 122 c CB 1.611 44.105 42.510 -0.027 0.000 2.206 122 c HN 0.917 nan 8.230 nan 0.000 0.485 123 T N 0.115 114.648 114.554 -0.034 0.000 2.906 123 T HA 0.479 4.829 4.350 -0.000 0.000 0.295 123 T C -1.062 173.658 174.700 0.033 0.000 1.075 123 T CA -0.254 61.859 62.100 0.022 0.000 1.005 123 T CB 1.153 70.015 68.868 -0.010 0.000 1.136 123 T HN 0.837 nan 8.240 nan 0.000 0.498 124 c N 4.590 123.216 118.600 0.043 0.000 2.265 124 c HA 0.788 5.358 4.570 -0.000 0.000 0.332 124 c C -0.069 174.033 174.090 0.021 0.000 1.248 124 c CA -0.453 55.897 56.329 0.034 0.000 1.727 124 c CB -1.536 40.998 42.510 0.040 0.000 2.348 124 c HN 0.681 nan 8.230 nan 0.000 0.519 125 V N 4.882 124.804 119.914 0.014 0.000 2.495 125 V HA 0.737 4.857 4.120 -0.000 0.000 0.298 125 V C 0.227 176.327 176.094 0.011 0.000 1.031 125 V CA -0.226 62.080 62.300 0.010 0.000 0.871 125 V CB 1.433 33.258 31.823 0.003 0.000 0.988 125 V HN 0.915 nan 8.190 nan 0.000 0.432 126 T N 3.801 118.362 114.554 0.012 0.000 2.817 126 T HA 0.429 4.779 4.350 -0.000 0.000 0.295 126 T C -1.861 172.847 174.700 0.013 0.000 0.958 126 T CA -0.696 61.413 62.100 0.014 0.000 1.157 126 T CB 0.332 69.210 68.868 0.016 0.000 0.898 126 T HN 0.779 nan 8.240 nan 0.000 0.536 127 P HA 0.202 nan 4.420 nan 0.000 0.270 127 P C -0.318 176.991 177.300 0.014 0.000 1.221 127 P CA -0.583 62.523 63.100 0.010 0.000 0.788 127 P CB 0.225 31.930 31.700 0.008 0.000 0.904 128 V N -0.002 119.920 119.914 0.013 0.000 2.394 128 V HA 0.591 4.711 4.120 -0.000 0.000 0.282 128 V C 0.098 176.201 176.094 0.016 0.000 1.031 128 V CA -0.672 61.639 62.300 0.018 0.000 0.881 128 V CB 0.532 32.367 31.823 0.020 0.000 0.982 128 V HN 0.399 nan 8.190 nan 0.000 0.451 129 I N 1.380 121.957 120.570 0.011 0.000 2.562 129 I HA 0.624 4.794 4.170 -0.000 0.000 0.301 129 I C -0.669 175.420 176.117 -0.046 0.000 1.003 129 I CA -0.612 60.663 61.300 -0.041 0.000 1.127 129 I CB 2.116 40.064 38.000 -0.087 0.000 1.304 129 I HN 0.685 nan 8.210 nan 0.000 0.446 130 H N 5.216 124.179 119.070 -0.178 0.000 2.587 130 H HA 0.473 5.029 4.556 -0.000 0.000 0.325 130 H C -1.153 174.047 175.328 -0.212 0.000 1.012 130 H CA -0.362 55.620 56.048 -0.109 0.000 1.213 130 H CB 1.004 30.731 29.762 -0.059 0.000 1.431 130 H HN 0.679 nan 8.280 nan 0.000 0.492 131 H N 3.204 122.310 119.070 0.060 0.000 2.483 131 H HA 0.364 4.920 4.556 0.000 0.000 0.338 131 H C 0.262 175.656 175.328 0.111 0.000 1.152 131 H CA -0.528 55.562 56.048 0.069 0.000 1.264 131 H CB 2.436 32.202 29.762 0.006 0.000 1.510 131 H HN 0.412 nan 8.280 nan 0.000 0.530 132 V N 0.000 120.030 119.914 0.194 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.379 62.300 0.131 0.000 1.235 132 V CB 0.000 31.877 31.823 0.091 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556