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 2vbj_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDADG SIIAQIEPNQ SSKFKHRLKL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDSG SVSNYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.472 175.510 -0.063 0.000 1.280 2 N CA 0.000 53.054 53.050 0.007 0.000 0.885 2 N CB 0.000 38.500 38.487 0.022 0.000 1.341 3 T N 0.952 115.436 114.554 -0.117 0.000 2.934 3 T HA 0.065 4.413 4.350 -0.004 0.000 0.306 3 T C 0.637 175.059 174.700 -0.464 0.000 1.042 3 T CA 0.429 62.353 62.100 -0.293 0.000 1.145 3 T CB 0.519 69.167 68.868 -0.367 0.000 0.982 3 T HN 0.233 nan 8.240 nan 0.000 0.544 4 K N 2.407 122.574 120.400 -0.389 0.000 2.213 4 K HA 0.369 4.686 4.320 -0.004 0.000 0.270 4 K C -1.592 174.801 176.600 -0.346 0.000 1.002 4 K CA -0.503 55.608 56.287 -0.293 0.000 0.868 4 K CB 0.422 32.854 32.500 -0.114 0.000 1.093 4 K HN 0.462 nan 8.250 nan 0.000 0.454 5 Y N 2.405 122.770 120.300 0.109 0.000 2.342 5 Y HA 0.242 4.790 4.550 -0.003 0.000 0.334 5 Y C 0.361 176.351 175.900 0.149 0.000 1.067 5 Y CA -0.882 57.306 58.100 0.147 0.000 1.128 5 Y CB 0.984 39.646 38.460 0.337 0.000 1.200 5 Y HN 0.749 nan 8.280 nan 0.000 0.464 6 N N 0.889 119.745 118.700 0.260 0.000 2.479 6 N HA 0.063 4.801 4.740 -0.004 0.000 0.257 6 N C 0.741 176.371 175.510 0.199 0.000 1.232 6 N CA -0.506 52.653 53.050 0.182 0.000 0.920 6 N CB 1.112 39.661 38.487 0.103 0.000 1.105 6 N HN 0.721 nan 8.380 nan 0.000 0.444 7 K N 0.845 121.300 120.400 0.091 0.000 2.097 7 K HA -0.163 4.154 4.320 -0.004 0.000 0.205 7 K C 1.229 177.746 176.600 -0.138 0.000 1.050 7 K CA 1.288 57.550 56.287 -0.042 0.000 0.938 7 K CB 0.027 32.511 32.500 -0.027 0.000 0.718 7 K HN 0.682 nan 8.250 nan 0.000 0.442 8 E N -0.346 119.839 120.200 -0.025 0.000 2.106 8 E HA -0.191 4.156 4.350 -0.004 0.000 0.192 8 E C 1.772 178.393 176.600 0.036 0.000 0.984 8 E CA 1.040 57.426 56.400 -0.023 0.000 0.806 8 E CB -0.173 29.537 29.700 0.017 0.000 0.750 8 E HN 0.308 nan 8.360 nan 0.000 0.458 9 F N 1.592 121.517 119.950 -0.041 0.000 2.095 9 F HA -0.222 4.303 4.527 -0.003 0.000 0.298 9 F C 1.863 177.664 175.800 0.002 0.000 1.104 9 F CA 1.438 59.434 58.000 -0.006 0.000 1.232 9 F CB -0.204 38.804 39.000 0.013 0.000 0.987 9 F HN -0.089 nan 8.300 nan 0.000 0.475 10 L N -0.394 120.710 121.223 -0.197 0.000 2.141 10 L HA -0.186 4.151 4.340 -0.004 0.000 0.209 10 L C 2.487 179.117 176.870 -0.401 0.000 1.094 10 L CA 0.824 55.454 54.840 -0.351 0.000 0.763 10 L CB -0.673 41.314 42.059 -0.120 0.000 0.908 10 L HN 0.242 nan 8.230 nan 0.000 0.437 11 L N -1.484 119.446 121.223 -0.487 0.000 2.017 11 L HA -0.266 4.072 4.340 -0.004 0.000 0.208 11 L C 2.617 179.405 176.870 -0.137 0.000 1.073 11 L CA 1.524 56.137 54.840 -0.379 0.000 0.745 11 L CB -0.599 41.261 42.059 -0.332 0.000 0.894 11 L HN 0.190 nan 8.230 nan 0.000 0.432 12 Y N 0.095 120.290 120.300 -0.175 0.000 2.145 12 Y HA -0.296 4.252 4.550 -0.003 0.000 0.286 12 Y C 2.373 178.239 175.900 -0.056 0.000 1.145 12 Y CA 1.591 59.646 58.100 -0.075 0.000 1.148 12 Y CB -0.148 38.281 38.460 -0.053 0.000 0.981 12 Y HN 0.041 nan 8.280 nan 0.000 0.507 13 L N 0.856 122.046 121.223 -0.056 0.000 2.042 13 L HA -0.127 4.211 4.340 -0.004 0.000 0.210 13 L C 2.460 179.301 176.870 -0.049 0.000 1.076 13 L CA 2.114 56.890 54.840 -0.106 0.000 0.749 13 L CB -1.390 40.403 42.059 -0.444 0.000 0.893 13 L HN 0.318 nan 8.230 nan 0.000 0.432 14 A N -0.586 122.182 122.820 -0.087 0.000 1.908 14 A HA -0.114 4.203 4.320 -0.004 0.000 0.218 14 A C 2.369 179.931 177.584 -0.036 0.000 1.181 14 A CA 1.681 53.706 52.037 -0.020 0.000 0.627 14 A CB -1.606 17.417 19.000 0.039 0.000 0.818 14 A HN 0.528 nan 8.150 nan 0.000 0.445 15 G N -1.527 107.211 108.800 -0.103 0.000 2.440 15 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.218 15 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.218 15 G C 1.478 176.285 174.900 -0.155 0.000 1.154 15 G CA 1.174 46.190 45.100 -0.140 0.000 0.767 15 G HN 0.462 nan 8.290 nan 0.000 0.552 16 F N 0.847 120.619 119.950 -0.295 0.000 2.146 16 F HA -0.014 4.512 4.527 -0.002 0.000 0.298 16 F C 2.737 178.489 175.800 -0.081 0.000 1.096 16 F CA 1.043 58.914 58.000 -0.215 0.000 1.275 16 F CB -0.072 38.830 39.000 -0.163 0.000 1.008 16 F HN 0.002 nan 8.300 nan 0.000 0.480 17 V N 0.083 120.062 119.914 0.108 0.000 2.295 17 V HA -0.297 3.821 4.120 -0.004 0.000 0.246 17 V C 2.025 178.111 176.094 -0.013 0.000 1.049 17 V CA 2.190 64.561 62.300 0.118 0.000 1.024 17 V CB -0.660 31.334 31.823 0.286 0.000 0.648 17 V HN 0.221 nan 8.190 nan 0.000 0.447 18 D N -0.019 120.361 120.400 -0.034 0.000 2.228 18 D HA -0.138 4.500 4.640 -0.004 0.000 0.203 18 D C 2.011 178.237 176.300 -0.122 0.000 0.988 18 D CA 1.633 55.596 54.000 -0.061 0.000 0.864 18 D CB -0.068 40.697 40.800 -0.057 0.000 0.928 18 D HN 0.486 nan 8.370 nan 0.000 0.469 19 A N 0.279 122.972 122.820 -0.212 0.000 1.859 19 A HA -0.040 4.277 4.320 -0.004 0.000 0.212 19 A C 1.603 178.997 177.584 -0.317 0.000 1.238 19 A CA 0.942 52.809 52.037 -0.283 0.000 0.613 19 A CB 0.014 18.784 19.000 -0.382 0.000 0.904 19 A HN -0.050 nan 8.150 nan 0.000 0.457 20 D N -0.589 119.528 120.400 -0.473 0.000 2.369 20 D HA 0.258 4.896 4.640 -0.004 0.000 0.211 20 D C 0.743 176.919 176.300 -0.206 0.000 1.077 20 D CA 0.613 54.383 54.000 -0.383 0.000 0.842 20 D CB 0.406 40.868 40.800 -0.562 0.000 0.947 20 D HN 0.379 nan 8.370 nan 0.000 0.509 21 G N -0.568 108.139 108.800 -0.154 0.000 2.552 21 G HA2 0.507 4.465 3.960 -0.004 0.000 0.318 21 G HA3 0.507 4.465 3.960 -0.004 0.000 0.318 21 G C -0.807 174.027 174.900 -0.109 0.000 1.240 21 G CA -0.378 44.646 45.100 -0.126 0.000 1.002 21 G HN 0.005 nan 8.290 nan 0.000 0.493 22 S N -1.134 114.483 115.700 -0.138 0.000 2.566 22 S HA 0.489 4.957 4.470 -0.004 0.000 0.273 22 S C -1.112 173.486 174.600 -0.002 0.000 1.157 22 S CA -0.629 57.535 58.200 -0.061 0.000 0.938 22 S CB 0.867 64.022 63.200 -0.074 0.000 1.087 22 S HN 0.448 nan 8.310 nan 0.000 0.474 23 I N 5.434 126.049 120.570 0.075 0.000 2.330 23 I HA 0.456 4.623 4.170 -0.004 0.000 0.286 23 I C -0.759 175.408 176.117 0.083 0.000 1.025 23 I CA -0.381 61.001 61.300 0.137 0.000 1.197 23 I CB 1.030 39.132 38.000 0.170 0.000 1.358 23 I HN 0.506 nan 8.210 nan 0.000 0.467 24 I N 5.929 126.547 120.570 0.080 0.000 2.378 24 I HA 0.614 4.782 4.170 -0.004 0.000 0.291 24 I C 0.062 176.219 176.117 0.066 0.000 0.992 24 I CA -0.412 60.919 61.300 0.053 0.000 1.154 24 I CB 1.806 39.825 38.000 0.031 0.000 1.315 24 I HN 0.558 nan 8.210 nan 0.000 0.448 25 A N 6.346 129.200 122.820 0.057 0.000 2.343 25 A HA 0.792 5.110 4.320 -0.004 0.000 0.316 25 A C -0.814 176.797 177.584 0.046 0.000 1.104 25 A CA -0.494 51.580 52.037 0.061 0.000 0.768 25 A CB 1.226 20.266 19.000 0.067 0.000 1.213 25 A HN 0.731 nan 8.150 nan 0.000 0.456 26 Q N 0.876 120.706 119.800 0.050 0.000 2.423 26 Q HA 0.655 4.992 4.340 -0.004 0.000 0.278 26 Q C -1.380 174.650 176.000 0.050 0.000 1.097 26 Q CA -0.547 55.284 55.803 0.045 0.000 0.809 26 Q CB 2.836 31.605 28.738 0.052 0.000 1.391 26 Q HN 0.723 nan 8.270 nan 0.000 0.428 27 I N 1.210 121.807 120.570 0.045 0.000 2.378 27 I HA 0.473 4.640 4.170 -0.004 0.000 0.291 27 I C -0.133 176.063 176.117 0.132 0.000 0.992 27 I CA -0.357 60.988 61.300 0.074 0.000 1.154 27 I CB 1.754 39.750 38.000 -0.008 0.000 1.315 27 I HN 0.684 nan 8.210 nan 0.000 0.448 28 E N 7.515 127.828 120.200 0.188 0.000 2.191 28 E HA 0.566 4.913 4.350 -0.004 0.000 0.263 28 E C -2.832 173.899 176.600 0.219 0.000 0.881 28 E CA -2.182 54.320 56.400 0.170 0.000 0.757 28 E CB 1.273 31.041 29.700 0.114 0.000 1.147 28 E HN 0.332 nan 8.360 nan 0.000 0.414 29 P HA 0.124 nan 4.420 nan 0.000 0.262 29 P C -0.631 176.638 177.300 -0.051 0.000 1.182 29 P CA 0.205 63.309 63.100 0.008 0.000 0.761 29 P CB 0.393 32.110 31.700 0.028 0.000 0.795 30 N N 2.299 120.908 118.700 -0.152 0.000 2.839 30 N HA 0.020 4.757 4.740 -0.004 0.000 0.258 30 N C 0.281 175.722 175.510 -0.115 0.000 1.150 30 N CA -0.269 52.728 53.050 -0.087 0.000 0.957 30 N CB 1.003 39.474 38.487 -0.026 0.000 1.560 30 N HN 0.239 nan 8.380 nan 0.000 0.588 31 Q N 0.474 120.216 119.800 -0.097 0.000 2.224 31 Q HA -0.074 4.263 4.340 -0.004 0.000 0.203 31 Q C 1.370 177.318 176.000 -0.088 0.000 0.970 31 Q CA 1.533 57.278 55.803 -0.096 0.000 0.865 31 Q CB 0.223 28.920 28.738 -0.068 0.000 0.922 31 Q HN 0.701 nan 8.270 nan 0.000 0.445 32 S N -0.850 114.805 115.700 -0.075 0.000 2.562 32 S HA 0.065 4.533 4.470 -0.004 0.000 0.221 32 S C 0.727 175.270 174.600 -0.094 0.000 0.975 32 S CA -0.342 57.813 58.200 -0.074 0.000 0.918 32 S CB 0.306 63.474 63.200 -0.053 0.000 0.772 32 S HN -0.000 nan 8.310 nan 0.000 0.531 33 S N 1.584 117.220 115.700 -0.105 0.000 2.617 33 S HA 0.291 4.758 4.470 -0.004 0.000 0.269 33 S C 0.903 175.364 174.600 -0.230 0.000 1.292 33 S CA -0.714 57.400 58.200 -0.144 0.000 1.010 33 S CB 1.399 64.536 63.200 -0.106 0.000 0.944 33 S HN 0.508 nan 8.310 nan 0.000 0.536 34 K N 0.518 120.699 120.400 -0.365 0.000 2.044 34 K HA -0.122 4.195 4.320 -0.004 0.000 0.210 34 K C 0.093 176.288 176.600 -0.676 0.000 1.049 34 K CA 1.710 57.640 56.287 -0.596 0.000 0.927 34 K CB -0.162 31.801 32.500 -0.895 0.000 0.713 34 K HN 0.600 nan 8.250 nan 0.000 0.443 35 F N 0.835 120.599 119.950 -0.309 0.000 2.684 35 F HA 0.269 4.794 4.527 -0.004 0.000 0.298 35 F C 0.056 175.782 175.800 -0.124 0.000 1.120 35 F CA -0.426 57.406 58.000 -0.280 0.000 1.332 35 F CB 0.681 39.316 39.000 -0.607 0.000 0.986 35 F HN -0.062 nan 8.300 nan 0.000 0.524 36 K N -0.691 119.659 120.400 -0.082 0.000 3.407 36 K HA -0.255 4.062 4.320 -0.004 0.000 0.312 36 K C -0.994 175.338 176.600 -0.447 0.000 1.302 36 K CA 0.867 57.031 56.287 -0.205 0.000 0.931 36 K CB -2.363 30.022 32.500 -0.192 0.000 1.257 36 K HN 0.553 nan 8.250 nan 0.000 0.454 37 H N -1.725 117.378 119.070 0.054 0.000 3.016 37 H HA 0.711 5.265 4.556 -0.004 0.000 0.362 37 H C -0.264 175.179 175.328 0.191 0.000 1.233 37 H CA -0.993 55.151 56.048 0.160 0.000 1.124 37 H CB 1.548 31.505 29.762 0.325 0.000 1.850 37 H HN 0.112 nan 8.280 nan 0.000 0.549 38 R N 0.580 121.291 120.500 0.353 0.000 2.836 38 R HA 0.643 4.981 4.340 -0.004 0.000 0.269 38 R C -1.857 174.618 176.300 0.292 0.000 1.010 38 R CA -0.926 55.359 56.100 0.309 0.000 0.930 38 R CB 0.983 31.381 30.300 0.164 0.000 1.218 38 R HN 0.440 nan 8.270 nan 0.000 0.473 39 L N 1.228 122.605 121.223 0.256 0.000 2.325 39 L HA 0.570 4.908 4.340 -0.004 0.000 0.279 39 L C -0.083 176.864 176.870 0.127 0.000 1.054 39 L CA -0.793 54.142 54.840 0.158 0.000 0.804 39 L CB 1.443 43.579 42.059 0.127 0.000 1.200 39 L HN 0.566 nan 8.230 nan 0.000 0.436 40 K N 4.217 124.679 120.400 0.102 0.000 2.397 40 K HA 0.671 4.989 4.320 -0.004 0.000 0.253 40 K C -1.418 175.236 176.600 0.091 0.000 0.932 40 K CA -0.634 55.710 56.287 0.095 0.000 0.795 40 K CB 2.631 35.181 32.500 0.083 0.000 1.159 40 K HN 0.439 nan 8.250 nan 0.000 0.424 41 L N 2.107 123.390 121.223 0.101 0.000 2.381 41 L HA 0.515 4.853 4.340 -0.004 0.000 0.274 41 L C -0.642 176.298 176.870 0.116 0.000 0.988 41 L CA -0.673 54.233 54.840 0.110 0.000 0.824 41 L CB 2.220 44.355 42.059 0.126 0.000 1.263 41 L HN 0.583 nan 8.230 nan 0.000 0.410 42 T N 2.179 116.802 114.554 0.116 0.000 2.921 42 T HA 0.408 4.755 4.350 -0.004 0.000 0.297 42 T C -1.080 173.721 174.700 0.167 0.000 1.013 42 T CA -0.432 61.733 62.100 0.108 0.000 0.990 42 T CB 1.810 70.704 68.868 0.042 0.000 1.023 42 T HN 0.257 nan 8.240 nan 0.000 0.447 43 F N 3.425 123.401 119.950 0.043 0.000 2.420 43 F HA 0.657 5.182 4.527 -0.004 0.000 0.342 43 F C -0.014 175.804 175.800 0.030 0.000 1.113 43 F CA -0.556 57.495 58.000 0.085 0.000 1.059 43 F CB 1.094 40.202 39.000 0.180 0.000 1.128 43 F HN 0.520 nan 8.300 nan 0.000 0.475 44 Q N 5.110 124.489 119.800 -0.702 0.000 2.359 44 Q HA 0.685 5.022 4.340 -0.004 0.000 0.274 44 Q C -2.267 173.411 176.000 -0.536 0.000 1.074 44 Q CA -0.857 54.661 55.803 -0.475 0.000 0.810 44 Q CB 2.489 31.085 28.738 -0.237 0.000 1.342 44 Q HN 0.603 nan 8.270 nan 0.000 0.427 45 V N 2.708 122.468 119.914 -0.255 0.000 2.525 45 V HA 0.451 4.568 4.120 -0.004 0.000 0.299 45 V C -0.536 175.563 176.094 0.008 0.000 1.034 45 V CA -0.561 61.690 62.300 -0.082 0.000 0.863 45 V CB 1.950 33.827 31.823 0.090 0.000 0.999 45 V HN 0.877 nan 8.190 nan 0.000 0.423 46 T N 4.383 118.931 114.554 -0.009 0.000 2.902 46 T HA 0.722 5.070 4.350 -0.004 0.000 0.283 46 T C -0.616 174.097 174.700 0.021 0.000 1.009 46 T CA -0.459 61.637 62.100 -0.007 0.000 1.051 46 T CB 1.651 70.494 68.868 -0.042 0.000 0.999 46 T HN 0.659 nan 8.240 nan 0.000 0.474 47 Q N 1.220 121.030 119.800 0.016 0.000 2.386 47 Q HA 0.327 4.665 4.340 -0.004 0.000 0.274 47 Q C -1.087 174.910 176.000 -0.004 0.000 1.011 47 Q CA -0.746 55.056 55.803 -0.001 0.000 0.867 47 Q CB 1.554 30.287 28.738 -0.009 0.000 1.409 47 Q HN 0.597 nan 8.270 nan 0.000 0.395 48 K N 0.848 121.242 120.400 -0.011 0.000 2.569 48 K HA -0.044 4.274 4.320 -0.004 0.000 0.280 48 K C 0.129 176.741 176.600 0.020 0.000 0.984 48 K CA 1.108 57.398 56.287 0.005 0.000 1.064 48 K CB 0.433 32.936 32.500 0.005 0.000 0.866 48 K HN 0.763 nan 8.250 nan 0.000 0.492 49 T N 3.280 117.854 114.554 0.033 0.000 2.881 49 T HA -0.213 4.135 4.350 -0.004 0.000 0.270 49 T C 1.595 176.342 174.700 0.078 0.000 1.068 49 T CA 1.720 63.850 62.100 0.051 0.000 1.131 49 T CB -0.149 68.748 68.868 0.049 0.000 0.871 49 T HN 0.791 nan 8.240 nan 0.000 0.479 50 Q N 1.074 120.922 119.800 0.080 0.000 2.297 50 Q HA -0.071 4.266 4.340 -0.004 0.000 0.208 50 Q C 1.691 177.807 176.000 0.195 0.000 0.981 50 Q CA 1.252 57.128 55.803 0.123 0.000 0.876 50 Q CB -0.165 28.635 28.738 0.103 0.000 0.921 50 Q HN 0.340 nan 8.270 nan 0.000 0.446 51 R N 0.176 120.740 120.500 0.108 0.000 2.586 51 R HA 0.238 4.575 4.340 -0.004 0.000 0.336 51 R C 1.448 177.665 176.300 -0.138 0.000 1.060 51 R CA -0.280 55.816 56.100 -0.007 0.000 1.079 51 R CB 0.217 30.447 30.300 -0.118 0.000 1.317 51 R HN 0.225 nan 8.270 nan 0.000 0.568 52 R N 1.525 122.047 120.500 0.038 0.000 2.159 52 R HA -0.153 4.185 4.340 -0.004 0.000 0.237 52 R C 1.741 178.078 176.300 0.062 0.000 1.131 52 R CA 1.622 57.752 56.100 0.051 0.000 0.982 52 R CB -0.095 30.265 30.300 0.101 0.000 0.868 52 R HN 0.475 nan 8.270 nan 0.000 0.453 53 W N -0.079 121.285 121.300 0.105 0.000 2.331 53 W HA -0.263 4.395 4.660 -0.004 0.000 0.291 53 W C 1.425 178.004 176.519 0.100 0.000 1.214 53 W CA 0.410 57.806 57.345 0.086 0.000 1.228 53 W CB -1.311 28.191 29.460 0.069 0.000 1.135 53 W HN 0.036 nan 8.180 nan 0.000 0.537 54 F N 2.028 121.355 119.950 -1.037 0.000 2.146 54 F HA -0.094 4.431 4.527 -0.003 0.000 0.298 54 F C 2.422 177.956 175.800 -0.443 0.000 1.096 54 F CA 2.094 59.468 58.000 -1.043 0.000 1.275 54 F CB -0.581 37.664 39.000 -1.258 0.000 1.008 54 F HN -0.252 nan 8.300 nan 0.000 0.480 55 L N -0.300 120.887 121.223 -0.060 0.000 2.109 55 L HA -0.169 4.169 4.340 -0.004 0.000 0.207 55 L C 2.088 178.943 176.870 -0.024 0.000 1.086 55 L CA 1.086 55.918 54.840 -0.013 0.000 0.760 55 L CB -0.883 41.234 42.059 0.097 0.000 0.910 55 L HN 0.044 nan 8.230 nan 0.000 0.437 56 D N 0.502 120.916 120.400 0.023 0.000 2.117 56 D HA -0.211 4.427 4.640 -0.004 0.000 0.197 56 D C 2.105 178.406 176.300 0.002 0.000 0.987 56 D CA 1.273 55.307 54.000 0.056 0.000 0.829 56 D CB -0.011 40.853 40.800 0.107 0.000 0.961 56 D HN 0.139 nan 8.370 nan 0.000 0.460 57 K N 0.799 121.174 120.400 -0.043 0.000 2.147 57 K HA -0.033 4.285 4.320 -0.004 0.000 0.205 57 K C 2.114 178.602 176.600 -0.187 0.000 1.049 57 K CA 0.490 56.721 56.287 -0.094 0.000 0.936 57 K CB -0.366 32.083 32.500 -0.086 0.000 0.722 57 K HN 0.082 nan 8.250 nan 0.000 0.446 58 L N 0.086 121.131 121.223 -0.296 0.000 2.046 58 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 58 L C 1.991 178.687 176.870 -0.289 0.000 1.077 58 L CA 1.217 55.854 54.840 -0.338 0.000 0.747 58 L CB -0.247 41.515 42.059 -0.496 0.000 0.896 58 L HN 0.091 nan 8.230 nan 0.000 0.432 59 V N 0.173 119.992 119.914 -0.159 0.000 2.332 59 V HA -0.352 3.766 4.120 -0.004 0.000 0.248 59 V C 2.218 178.319 176.094 0.012 0.000 1.055 59 V CA 2.248 64.572 62.300 0.041 0.000 1.038 59 V CB -0.521 31.399 31.823 0.163 0.000 0.651 59 V HN 0.556 nan 8.190 nan 0.000 0.450 60 D N -0.156 120.232 120.400 -0.020 0.000 2.123 60 D HA -0.205 4.433 4.640 -0.004 0.000 0.196 60 D C 2.153 178.414 176.300 -0.066 0.000 0.992 60 D CA 1.780 55.764 54.000 -0.027 0.000 0.833 60 D CB -0.057 40.722 40.800 -0.036 0.000 0.954 60 D HN 0.582 nan 8.370 nan 0.000 0.455 61 E N -0.558 119.564 120.200 -0.131 0.000 2.076 61 E HA -0.042 4.305 4.350 -0.004 0.000 0.190 61 E C 2.355 178.851 176.600 -0.172 0.000 0.979 61 E CA 0.517 56.767 56.400 -0.250 0.000 0.807 61 E CB 0.073 29.535 29.700 -0.397 0.000 0.761 61 E HN 0.420 nan 8.360 nan 0.000 0.454 62 I N -0.169 120.352 120.570 -0.083 0.000 2.353 62 I HA -0.072 4.095 4.170 -0.004 0.000 0.248 62 I C 1.735 177.968 176.117 0.193 0.000 1.119 62 I CA 0.958 62.266 61.300 0.014 0.000 1.417 62 I CB -0.117 37.730 38.000 -0.255 0.000 1.078 62 I HN 0.311 nan 8.210 nan 0.000 0.421 63 G N 1.002 109.863 108.800 0.101 0.000 2.175 63 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.244 63 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.244 63 G C 0.046 175.019 174.900 0.121 0.000 0.982 63 G CA 0.170 45.332 45.100 0.103 0.000 0.641 63 G HN 0.323 nan 8.290 nan 0.000 0.527 64 V N -1.191 118.813 119.914 0.150 0.000 3.242 64 V HA 0.858 4.976 4.120 -0.004 0.000 0.298 64 V C 0.543 176.765 176.094 0.212 0.000 1.352 64 V CA 1.281 63.676 62.300 0.158 0.000 1.052 64 V CB 1.748 33.659 31.823 0.146 0.000 1.101 64 V HN 2.411 nan 8.190 nan 0.000 0.446 65 G N 2.526 111.427 108.800 0.169 0.000 2.610 65 G HA2 0.208 4.166 3.960 -0.004 0.000 0.304 65 G HA3 0.208 4.166 3.960 -0.004 0.000 0.304 65 G C -1.320 173.654 174.900 0.123 0.000 1.309 65 G CA 0.522 45.624 45.100 0.004 0.000 0.906 65 G HN 2.444 nan 8.290 nan 0.000 0.521 66 Y N -4.199 115.996 120.300 -0.174 0.000 2.713 66 Y HA 0.722 5.270 4.550 -0.004 0.000 0.335 66 Y C -0.624 175.246 175.900 -0.050 0.000 1.222 66 Y CA -1.363 56.717 58.100 -0.033 0.000 1.061 66 Y CB 0.877 39.315 38.460 -0.036 0.000 1.314 66 Y HN 0.959 nan 8.280 nan 0.000 0.453 67 V N 2.560 122.580 119.914 0.177 0.000 2.495 67 V HA 0.656 4.774 4.120 -0.004 0.000 0.298 67 V C -0.413 175.783 176.094 0.169 0.000 1.031 67 V CA -0.802 61.566 62.300 0.114 0.000 0.871 67 V CB 1.647 33.555 31.823 0.141 0.000 0.988 67 V HN 0.800 nan 8.190 nan 0.000 0.432 68 R N 1.438 122.007 120.500 0.116 0.000 2.686 68 R HA 0.607 4.944 4.340 -0.004 0.000 0.286 68 R C -0.480 175.865 176.300 0.075 0.000 0.969 68 R CA -0.315 55.861 56.100 0.125 0.000 0.898 68 R CB 1.971 32.365 30.300 0.156 0.000 1.183 68 R HN 0.901 nan 8.270 nan 0.000 0.456 69 D N 0.196 120.636 120.400 0.067 0.000 2.210 69 D HA 0.324 4.961 4.640 -0.004 0.000 0.249 69 D C -0.430 175.894 176.300 0.041 0.000 1.078 69 D CA -0.311 53.719 54.000 0.050 0.000 0.875 69 D CB 1.458 nan 40.800 nan 0.000 1.175 69 D HN 0.399 nan 8.370 nan 0.000 0.440 70 S N 1.168 116.887 115.700 0.031 0.000 2.080 70 S HA 0.571 5.039 4.470 -0.004 0.000 0.162 70 S C 1.516 176.128 174.600 0.021 0.000 1.618 70 S CA -0.090 58.124 58.200 0.024 0.000 1.200 70 S CB 0.500 63.711 63.200 0.018 0.000 1.135 70 S HN 1.466 nan 8.310 nan 0.000 0.455 71 G N 3.067 111.881 108.800 0.024 0.000 2.952 71 G HA2 -0.439 3.519 3.960 -0.004 0.000 0.346 71 G HA3 -0.439 3.519 3.960 -0.004 0.000 0.346 71 G C 1.446 176.359 174.900 0.023 0.000 1.191 71 G CA 1.076 46.189 45.100 0.022 0.000 0.961 71 G HN 0.660 nan 8.290 nan 0.000 0.588 72 S N -0.033 115.678 115.700 0.018 0.000 2.382 72 S HA 0.206 4.674 4.470 -0.004 0.000 0.228 72 S C 1.257 175.867 174.600 0.017 0.000 1.027 72 S CA 2.392 60.602 58.200 0.016 0.000 0.991 72 S CB -0.595 62.611 63.200 0.010 0.000 0.823 72 S HN 1.924 nan 8.310 nan 0.000 0.469 73 V N -1.797 118.126 119.914 0.015 0.000 3.074 73 V HA 0.881 4.999 4.120 -0.004 0.000 0.314 73 V C -0.630 175.475 176.094 0.020 0.000 1.117 73 V CA -0.713 61.595 62.300 0.013 0.000 1.014 73 V CB 1.959 33.783 31.823 0.001 0.000 1.057 73 V HN 0.111 nan 8.190 nan 0.000 0.438 74 S N 1.663 117.377 115.700 0.022 0.000 2.634 74 S HA 0.722 5.189 4.470 -0.004 0.000 0.296 74 S C -0.892 173.722 174.600 0.022 0.000 1.104 74 S CA -0.712 57.507 58.200 0.031 0.000 0.920 74 S CB 1.617 64.846 63.200 0.047 0.000 1.111 74 S HN 0.966 nan 8.310 nan 0.000 0.493 75 N N 0.173 118.882 118.700 0.014 0.000 2.260 75 N HA 0.361 5.099 4.740 -0.004 0.000 0.293 75 N C -1.811 173.686 175.510 -0.021 0.000 1.058 75 N CA -0.624 52.419 53.050 -0.012 0.000 0.824 75 N CB 1.358 39.806 38.487 -0.064 0.000 1.551 75 N HN 0.625 nan 8.380 nan 0.000 0.475 76 Y N 2.289 122.522 120.300 -0.111 0.000 2.335 76 Y HA 0.560 5.107 4.550 -0.004 0.000 0.331 76 Y C -0.955 174.785 175.900 -0.265 0.000 1.094 76 Y CA -0.099 57.903 58.100 -0.164 0.000 1.253 76 Y CB 0.344 38.748 38.460 -0.093 0.000 1.203 76 Y HN 0.436 nan 8.280 nan 0.000 0.508 77 I N 7.226 127.047 120.570 -1.247 0.000 2.498 77 I HA 0.327 4.495 4.170 -0.004 0.000 0.290 77 I C -1.544 173.913 176.117 -1.100 0.000 1.032 77 I CA -0.803 59.892 61.300 -1.008 0.000 1.073 77 I CB 1.928 39.367 38.000 -0.936 0.000 1.251 77 I HN 0.560 nan 8.210 nan 0.000 0.426 78 L N 5.308 126.245 121.223 -0.477 0.000 2.376 78 L HA 0.582 4.920 4.340 -0.004 0.000 0.275 78 L C -0.091 176.793 176.870 0.023 0.000 0.987 78 L CA 0.696 55.431 54.840 -0.174 0.000 0.828 78 L CB 1.905 43.991 42.059 0.046 0.000 1.249 78 L HN 0.599 nan 8.230 nan 0.000 0.409 79 S N 1.724 117.456 115.700 0.054 0.000 2.670 79 S HA 0.172 4.640 4.470 -0.004 0.000 0.241 79 S C 0.227 174.898 174.600 0.120 0.000 1.077 79 S CA -0.176 58.086 58.200 0.102 0.000 0.899 79 S CB 0.165 63.428 63.200 0.106 0.000 0.835 79 S HN 0.727 nan 8.310 nan 0.000 0.481 80 E N 2.446 122.718 120.200 0.121 0.000 2.558 80 E HA -0.036 4.312 4.350 -0.004 0.000 0.255 80 E C 0.748 177.423 176.600 0.125 0.000 0.968 80 E CA -0.113 56.356 56.400 0.115 0.000 0.939 80 E CB 0.235 30.002 29.700 0.111 0.000 0.921 80 E HN 0.119 nan 8.360 nan 0.000 0.477 81 I N 5.189 125.829 120.570 0.117 0.000 2.179 81 I HA -0.285 3.882 4.170 -0.004 0.000 0.242 81 I C 1.995 178.203 176.117 0.151 0.000 1.088 81 I CA 1.626 63.005 61.300 0.131 0.000 1.357 81 I CB -0.725 37.340 38.000 0.108 0.000 1.051 81 I HN 0.624 nan 8.210 nan 0.000 0.409 82 K N 0.609 121.082 120.400 0.122 0.000 2.025 82 K HA -0.105 4.212 4.320 -0.004 0.000 0.207 82 K C -0.363 176.347 176.600 0.183 0.000 1.049 82 K CA 1.337 57.702 56.287 0.129 0.000 0.933 82 K CB -1.358 31.192 32.500 0.084 0.000 0.714 82 K HN 0.333 nan 8.250 nan 0.000 0.438 83 P HA -0.155 nan 4.420 nan 0.000 0.220 83 P C 1.487 178.933 177.300 0.243 0.000 1.148 83 P CA 0.940 64.160 63.100 0.199 0.000 0.803 83 P CB 0.073 31.872 31.700 0.166 0.000 0.782 84 L N -0.236 121.118 121.223 0.219 0.000 2.046 84 L HA -0.143 4.194 4.340 -0.004 0.000 0.208 84 L C 2.679 179.691 176.870 0.236 0.000 1.077 84 L CA 1.879 56.859 54.840 0.233 0.000 0.747 84 L CB -1.685 40.495 42.059 0.201 0.000 0.896 84 L HN 0.008 nan 8.230 nan 0.000 0.432 85 H N -0.628 118.525 119.070 0.139 0.000 2.319 85 H HA -0.205 4.349 4.556 -0.004 0.000 0.299 85 H C 2.052 177.447 175.328 0.111 0.000 1.092 85 H CA 2.039 58.150 56.048 0.104 0.000 1.302 85 H CB 0.053 29.867 29.762 0.086 0.000 1.373 85 H HN 0.483 nan 8.280 nan 0.000 0.497 86 N N 0.096 118.952 118.700 0.260 0.000 2.120 86 N HA -0.183 4.555 4.740 -0.004 0.000 0.188 86 N C 1.960 177.610 175.510 0.233 0.000 1.024 86 N CA 1.458 54.644 53.050 0.225 0.000 0.852 86 N CB -0.608 38.027 38.487 0.245 0.000 1.003 86 N HN 0.260 nan 8.380 nan 0.000 0.424 87 F N 0.840 120.871 119.950 0.134 0.000 2.084 87 F HA 0.061 4.585 4.527 -0.004 0.000 0.296 87 F C 1.881 177.639 175.800 -0.071 0.000 1.111 87 F CA 1.225 59.273 58.000 0.080 0.000 1.224 87 F CB -0.520 38.449 39.000 -0.051 0.000 0.991 87 F HN 0.049 nan 8.300 nan 0.000 0.471 88 L N -0.346 120.718 121.223 -0.265 0.000 2.131 88 L HA -0.210 4.127 4.340 -0.004 0.000 0.210 88 L C 2.311 178.977 176.870 -0.341 0.000 1.092 88 L CA 1.600 56.187 54.840 -0.421 0.000 0.759 88 L CB -1.148 40.789 42.059 -0.202 0.000 0.903 88 L HN 0.193 nan 8.230 nan 0.000 0.435 89 T N -0.699 113.686 114.554 -0.281 0.000 2.720 89 T HA -0.255 4.093 4.350 -0.004 0.000 0.268 89 T C 1.871 176.467 174.700 -0.173 0.000 1.037 89 T CA 1.459 63.416 62.100 -0.238 0.000 1.144 89 T CB -0.127 68.613 68.868 -0.212 0.000 0.864 89 T HN 0.441 nan 8.240 nan 0.000 0.444 90 Q N -0.331 119.391 119.800 -0.129 0.000 2.269 90 Q HA 0.148 4.485 4.340 -0.004 0.000 0.201 90 Q C 2.183 178.135 176.000 -0.080 0.000 0.946 90 Q CA 0.530 56.312 55.803 -0.036 0.000 0.877 90 Q CB -0.109 28.727 28.738 0.163 0.000 0.963 90 Q HN 0.315 nan 8.270 nan 0.000 0.472 91 L N 1.160 122.196 121.223 -0.311 0.000 2.131 91 L HA -0.157 4.181 4.340 -0.004 0.000 0.206 91 L C 2.275 179.025 176.870 -0.200 0.000 1.087 91 L CA 1.670 56.335 54.840 -0.291 0.000 0.767 91 L CB -0.272 41.354 42.059 -0.722 0.000 0.917 91 L HN 0.148 nan 8.230 nan 0.000 0.441 92 Q N -0.165 119.476 119.800 -0.265 0.000 2.181 92 Q HA -0.113 4.224 4.340 -0.004 0.000 0.205 92 Q C -0.760 175.078 176.000 -0.270 0.000 0.980 92 Q CA 1.774 57.443 55.803 -0.224 0.000 0.862 92 Q CB -2.397 26.220 28.738 -0.201 0.000 0.905 92 Q HN 0.302 nan 8.270 nan 0.000 0.429 93 P HA -0.105 nan 4.420 nan 0.000 0.221 93 P C 0.110 177.032 177.300 -0.630 0.000 1.145 93 P CA 1.057 63.791 63.100 -0.610 0.000 0.795 93 P CB -0.071 31.072 31.700 -0.928 0.000 0.775 94 F N -2.256 117.641 119.950 -0.089 0.000 2.721 94 F HA 0.203 4.727 4.527 -0.004 0.000 0.301 94 F C 1.191 176.944 175.800 -0.077 0.000 1.096 94 F CA -0.448 57.507 58.000 -0.075 0.000 1.308 94 F CB -0.706 38.246 39.000 -0.081 0.000 1.086 94 F HN -0.239 nan 8.300 nan 0.000 0.587 95 L N 0.830 122.062 121.223 0.016 0.000 2.439 95 L HA 0.135 4.473 4.340 -0.004 0.000 0.269 95 L C 1.188 178.047 176.870 -0.018 0.000 1.179 95 L CA 0.312 55.149 54.840 -0.005 0.000 0.828 95 L CB 0.866 42.905 42.059 -0.033 0.000 1.106 95 L HN 0.073 nan 8.230 nan 0.000 0.467 96 K N 1.809 122.200 120.400 -0.016 0.000 2.462 96 K HA 0.241 4.559 4.320 -0.004 0.000 0.201 96 K C 1.352 177.936 176.600 -0.027 0.000 1.268 96 K CA 0.144 56.418 56.287 -0.022 0.000 0.933 96 K CB 0.541 33.031 32.500 -0.016 0.000 1.162 96 K HN 0.481 nan 8.250 nan 0.000 0.527 97 L N 0.476 121.683 121.223 -0.027 0.000 2.470 97 L HA 0.136 4.474 4.340 -0.004 0.000 0.219 97 L C 1.124 177.981 176.870 -0.022 0.000 1.071 97 L CA 0.709 55.532 54.840 -0.028 0.000 0.850 97 L CB 0.309 42.348 42.059 -0.034 0.000 1.040 97 L HN -0.030 nan 8.230 nan 0.000 0.475 98 K N -0.639 119.752 120.400 -0.015 0.000 2.478 98 K HA 0.094 4.411 4.320 -0.004 0.000 0.205 98 K C 1.306 177.897 176.600 -0.014 0.000 1.033 98 K CA -0.142 56.143 56.287 -0.003 0.000 1.091 98 K CB 0.790 33.305 32.500 0.025 0.000 0.844 98 K HN 0.094 nan 8.250 nan 0.000 0.507 99 Q N 1.798 121.578 119.800 -0.034 0.000 2.061 99 Q HA -0.179 4.159 4.340 -0.004 0.000 0.204 99 Q C 1.316 177.280 176.000 -0.060 0.000 0.984 99 Q CA 1.735 57.504 55.803 -0.057 0.000 0.846 99 Q CB 0.222 28.918 28.738 -0.069 0.000 0.902 99 Q HN 0.165 nan 8.270 nan 0.000 0.421 100 K N -0.158 120.211 120.400 -0.050 0.000 2.057 100 K HA -0.205 4.113 4.320 -0.004 0.000 0.207 100 K C 2.186 178.759 176.600 -0.045 0.000 1.049 100 K CA 1.728 57.981 56.287 -0.055 0.000 0.931 100 K CB -0.003 32.469 32.500 -0.047 0.000 0.714 100 K HN 0.170 nan 8.250 nan 0.000 0.440 101 Q N 0.229 120.016 119.800 -0.022 0.000 2.096 101 Q HA -0.146 4.192 4.340 -0.004 0.000 0.204 101 Q C 2.078 178.079 176.000 0.002 0.000 0.982 101 Q CA 1.916 57.720 55.803 0.001 0.000 0.850 101 Q CB -0.288 28.464 28.738 0.023 0.000 0.901 101 Q HN 0.378 nan 8.270 nan 0.000 0.422 102 A N 0.829 123.642 122.820 -0.013 0.000 1.902 102 A HA -0.202 4.116 4.320 -0.004 0.000 0.217 102 A C 1.808 179.355 177.584 -0.061 0.000 1.181 102 A CA 1.594 53.613 52.037 -0.031 0.000 0.623 102 A CB -0.481 18.478 19.000 -0.068 0.000 0.818 102 A HN 0.298 nan 8.150 nan 0.000 0.443 103 N N 0.048 118.699 118.700 -0.080 0.000 2.188 103 N HA -0.056 4.682 4.740 -0.004 0.000 0.184 103 N C 1.662 177.108 175.510 -0.106 0.000 1.018 103 N CA 1.129 54.117 53.050 -0.104 0.000 0.858 103 N CB -0.452 37.965 38.487 -0.116 0.000 0.989 103 N HN 0.491 nan 8.380 nan 0.000 0.426 104 L N 0.390 121.559 121.223 -0.092 0.000 2.042 104 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 104 L C 2.275 179.145 176.870 0.001 0.000 1.076 104 L CA 0.828 55.617 54.840 -0.084 0.000 0.749 104 L CB -0.507 41.528 42.059 -0.039 0.000 0.893 104 L HN -0.045 nan 8.230 nan 0.000 0.432 105 V N 0.025 119.957 119.914 0.030 0.000 2.287 105 V HA -0.307 3.810 4.120 -0.004 0.000 0.248 105 V C 2.383 178.529 176.094 0.086 0.000 1.053 105 V CA 1.793 64.139 62.300 0.077 0.000 1.027 105 V CB -0.408 31.463 31.823 0.080 0.000 0.646 105 V HN 0.348 nan 8.190 nan 0.000 0.447 106 L N -0.440 120.800 121.223 0.028 0.000 2.046 106 L HA -0.225 4.113 4.340 -0.004 0.000 0.208 106 L C 2.584 179.513 176.870 0.098 0.000 1.077 106 L CA 1.913 56.785 54.840 0.052 0.000 0.747 106 L CB -0.636 41.378 42.059 -0.076 0.000 0.896 106 L HN 0.302 nan 8.230 nan 0.000 0.432 107 K N 0.797 121.196 120.400 -0.003 0.000 2.026 107 K HA -0.189 4.128 4.320 -0.004 0.000 0.208 107 K C 2.109 178.797 176.600 0.147 0.000 1.048 107 K CA 1.469 57.720 56.287 -0.061 0.000 0.929 107 K CB -0.125 32.142 32.500 -0.389 0.000 0.713 107 K HN 0.165 nan 8.250 nan 0.000 0.439 108 I N 0.965 121.686 120.570 0.253 0.000 2.151 108 I HA -0.341 3.826 4.170 -0.004 0.000 0.243 108 I C 2.292 178.555 176.117 0.245 0.000 1.080 108 I CA 1.428 62.947 61.300 0.364 0.000 1.339 108 I CB -0.265 37.904 38.000 0.281 0.000 1.039 108 I HN 0.219 nan 8.210 nan 0.000 0.409 109 I N 0.370 121.064 120.570 0.206 0.000 2.226 109 I HA -0.282 3.885 4.170 -0.004 0.000 0.245 109 I C 2.361 178.556 176.117 0.131 0.000 1.100 109 I CA 1.537 62.945 61.300 0.180 0.000 1.374 109 I CB -0.288 37.863 38.000 0.252 0.000 1.057 109 I HN 0.241 nan 8.210 nan 0.000 0.413 110 E N -0.007 120.279 120.200 0.143 0.000 2.204 110 E HA -0.199 4.148 4.350 -0.004 0.000 0.194 110 E C 1.848 178.517 176.600 0.116 0.000 0.989 110 E CA 0.703 57.158 56.400 0.091 0.000 0.824 110 E CB 0.148 29.909 29.700 0.101 0.000 0.756 110 E HN 0.362 nan 8.360 nan 0.000 0.477 111 Q N -0.221 119.689 119.800 0.183 0.000 2.356 111 Q HA 0.111 4.449 4.340 -0.004 0.000 0.205 111 Q C 1.964 178.052 176.000 0.146 0.000 0.901 111 Q CA 0.081 55.999 55.803 0.192 0.000 0.938 111 Q CB 0.366 29.297 28.738 0.322 0.000 1.081 111 Q HN 0.364 nan 8.270 nan 0.000 0.517 112 L N 0.996 122.302 121.223 0.139 0.000 1.997 112 L HA -0.228 4.110 4.340 -0.004 0.000 0.216 112 L C -0.526 176.415 176.870 0.119 0.000 1.074 112 L CA 1.812 56.730 54.840 0.131 0.000 0.763 112 L CB -1.873 40.258 42.059 0.121 0.000 0.890 112 L HN 0.146 nan 8.230 nan 0.000 0.434 113 P HA -0.224 nan 4.420 nan 0.000 0.216 113 P C 1.850 179.203 177.300 0.088 0.000 1.157 113 P CA 2.177 65.323 63.100 0.077 0.000 0.880 113 P CB -0.086 31.648 31.700 0.056 0.000 0.791 114 S N -1.148 114.606 115.700 0.091 0.000 2.461 114 S HA 0.040 4.508 4.470 -0.004 0.000 0.228 114 S C 1.973 176.643 174.600 0.117 0.000 1.005 114 S CA 0.777 59.032 58.200 0.091 0.000 0.942 114 S CB -1.052 62.196 63.200 0.079 0.000 0.776 114 S HN 0.092 nan 8.310 nan 0.000 0.514 115 A N 1.615 124.519 122.820 0.140 0.000 1.969 115 A HA 0.074 4.392 4.320 -0.004 0.000 0.218 115 A C 2.160 179.944 177.584 0.334 0.000 1.169 115 A CA 1.333 53.491 52.037 0.201 0.000 0.635 115 A CB -0.467 18.658 19.000 0.208 0.000 0.810 115 A HN 0.591 nan 8.150 nan 0.000 0.445 116 K N -0.308 120.247 120.400 0.257 0.000 2.444 116 K HA -0.001 4.317 4.320 -0.004 0.000 0.193 116 K C 1.007 177.714 176.600 0.179 0.000 1.024 116 K CA 0.949 57.371 56.287 0.226 0.000 1.077 116 K CB 0.150 32.717 32.500 0.111 0.000 0.833 116 K HN 0.813 nan 8.250 nan 0.000 0.517 117 E N -0.912 119.410 120.200 0.203 0.000 2.526 117 E HA 0.103 4.450 4.350 -0.004 0.000 0.208 117 E C -0.519 176.225 176.600 0.241 0.000 0.997 117 E CA -0.183 56.318 56.400 0.169 0.000 0.961 117 E CB 0.905 30.658 29.700 0.089 0.000 1.030 117 E HN -0.111 nan 8.360 nan 0.000 0.483 118 S N 1.811 117.674 115.700 0.273 0.000 2.614 118 S HA 0.269 4.736 4.470 -0.004 0.000 0.288 118 S C -2.324 172.226 174.600 -0.084 0.000 1.137 118 S CA -1.256 57.028 58.200 0.140 0.000 0.992 118 S CB 2.106 65.341 63.200 0.058 0.000 1.026 118 S HN -0.108 nan 8.310 nan 0.000 0.486 119 P HA -0.061 nan 4.420 nan 0.000 0.222 119 P C 0.772 177.857 177.300 -0.359 0.000 1.153 119 P CA 1.065 63.711 63.100 -0.755 0.000 0.798 119 P CB 0.019 31.445 31.700 -0.457 0.000 0.796 120 D N 0.153 120.441 120.400 -0.186 0.000 2.213 120 D HA -0.135 4.503 4.640 -0.004 0.000 0.205 120 D C 1.853 178.064 176.300 -0.148 0.000 0.961 120 D CA 1.006 54.921 54.000 -0.142 0.000 0.853 120 D CB -0.691 40.056 40.800 -0.090 0.000 0.967 120 D HN -0.038 nan 8.370 nan 0.000 0.496 121 K N 0.043 120.375 120.400 -0.114 0.000 2.097 121 K HA -0.074 4.243 4.320 -0.004 0.000 0.206 121 K C 1.865 178.370 176.600 -0.159 0.000 1.049 121 K CA 0.681 56.897 56.287 -0.118 0.000 0.933 121 K CB -1.051 31.430 32.500 -0.032 0.000 0.717 121 K HN 0.159 nan 8.250 nan 0.000 0.442 122 F N 0.629 120.406 119.950 -0.289 0.000 2.069 122 F HA -0.195 4.330 4.527 -0.004 0.000 0.298 122 F C 1.752 177.363 175.800 -0.315 0.000 1.113 122 F CA 1.335 59.161 58.000 -0.289 0.000 1.214 122 F CB -0.405 38.325 39.000 -0.450 0.000 0.978 122 F HN -0.011 nan 8.300 nan 0.000 0.474 123 L N 0.718 121.762 121.223 -0.298 0.000 2.043 123 L HA -0.272 4.066 4.340 -0.004 0.000 0.212 123 L C 2.454 179.061 176.870 -0.437 0.000 1.075 123 L CA 2.368 57.001 54.840 -0.345 0.000 0.752 123 L CB -1.515 40.416 42.059 -0.213 0.000 0.891 123 L HN 0.392 nan 8.230 nan 0.000 0.432 124 E N -0.607 119.321 120.200 -0.453 0.000 2.077 124 E HA -0.186 4.162 4.350 -0.004 0.000 0.193 124 E C 2.186 178.100 176.600 -1.143 0.000 0.989 124 E CA 1.538 57.569 56.400 -0.616 0.000 0.800 124 E CB 0.140 29.538 29.700 -0.503 0.000 0.746 124 E HN 0.274 nan 8.360 nan 0.000 0.452 125 V N 0.605 119.871 119.914 -1.079 0.000 2.407 125 V HA -0.317 3.801 4.120 -0.004 0.000 0.248 125 V C 2.514 178.197 176.094 -0.684 0.000 1.055 125 V CA 1.616 63.269 62.300 -1.078 0.000 1.049 125 V CB -0.475 30.988 31.823 -0.601 0.000 0.662 125 V HN 0.554 nan 8.190 nan 0.000 0.455 126 C N 0.619 119.523 119.300 -0.661 0.000 2.422 126 C HA -0.144 4.314 4.460 -0.004 0.000 0.279 126 C C 3.159 177.967 174.990 -0.303 0.000 1.305 126 C CA 1.619 60.352 59.018 -0.476 0.000 1.757 126 C CB -1.345 26.084 27.740 -0.518 0.000 1.962 126 C HN 0.788 nan 8.230 nan 0.000 0.499 127 T N -1.788 112.560 114.554 -0.344 0.000 2.881 127 T HA -0.174 4.174 4.350 -0.004 0.000 0.270 127 T C 1.469 176.195 174.700 0.044 0.000 1.068 127 T CA 1.264 63.267 62.100 -0.161 0.000 1.131 127 T CB -0.354 68.435 68.868 -0.133 0.000 0.871 127 T HN 0.602 nan 8.240 nan 0.000 0.479 128 W N 1.156 122.407 121.300 -0.082 0.000 2.402 128 W HA 0.168 4.825 4.660 -0.005 0.000 0.286 128 W C 2.422 178.909 176.519 -0.052 0.000 1.221 128 W CA -0.680 56.630 57.345 -0.058 0.000 1.257 128 W CB -1.411 28.020 29.460 -0.049 0.000 1.120 128 W HN 0.176 nan 8.180 nan 0.000 0.551 129 V N 0.901 120.888 119.914 0.121 0.000 2.343 129 V HA -0.286 3.832 4.120 -0.004 0.000 0.247 129 V C 2.058 178.174 176.094 0.037 0.000 1.051 129 V CA 2.268 64.600 62.300 0.053 0.000 1.036 129 V CB -0.863 30.947 31.823 -0.020 0.000 0.654 129 V HN -0.030 nan 8.190 nan 0.000 0.451 130 D N -0.251 120.158 120.400 0.015 0.000 2.123 130 D HA -0.206 4.432 4.640 -0.004 0.000 0.196 130 D C 2.349 178.668 176.300 0.032 0.000 0.992 130 D CA 1.397 55.403 54.000 0.009 0.000 0.833 130 D CB -0.258 40.539 40.800 -0.005 0.000 0.954 130 D HN 0.536 nan 8.370 nan 0.000 0.455 131 Q N -0.081 119.757 119.800 0.063 0.000 2.084 131 Q HA -0.083 4.255 4.340 -0.004 0.000 0.202 131 Q C 2.503 178.525 176.000 0.036 0.000 0.978 131 Q CA 0.671 56.506 55.803 0.054 0.000 0.844 131 Q CB -0.015 28.770 28.738 0.078 0.000 0.898 131 Q HN 0.357 nan 8.270 nan 0.000 0.426 132 I N 0.704 121.303 120.570 0.048 0.000 2.127 132 I HA -0.324 3.843 4.170 -0.004 0.000 0.241 132 I C 2.436 178.568 176.117 0.024 0.000 1.075 132 I CA 1.200 62.521 61.300 0.036 0.000 1.334 132 I CB -0.446 37.585 38.000 0.051 0.000 1.040 132 I HN 0.181 nan 8.210 nan 0.000 0.405 133 A N 0.545 123.379 122.820 0.023 0.000 1.933 133 A HA -0.144 4.173 4.320 -0.004 0.000 0.218 133 A C 2.506 180.095 177.584 0.008 0.000 1.175 133 A CA 1.773 53.818 52.037 0.014 0.000 0.628 133 A CB -0.791 18.215 19.000 0.011 0.000 0.814 133 A HN 0.462 nan 8.150 nan 0.000 0.444 134 A N -0.413 122.413 122.820 0.009 0.000 1.972 134 A HA 0.011 4.329 4.320 -0.004 0.000 0.219 134 A C 2.093 179.677 177.584 -0.000 0.000 1.169 134 A CA 1.427 53.467 52.037 0.004 0.000 0.635 134 A CB -0.487 18.517 19.000 0.006 0.000 0.810 134 A HN 0.474 nan 8.150 nan 0.000 0.446 135 L N -0.353 120.871 121.223 0.001 0.000 2.179 135 L HA -0.038 4.300 4.340 -0.004 0.000 0.208 135 L C 0.655 177.522 176.870 -0.006 0.000 1.096 135 L CA 0.008 54.846 54.840 -0.004 0.000 0.779 135 L CB -0.506 41.550 42.059 -0.005 0.000 0.922 135 L HN 0.282 nan 8.230 nan 0.000 0.443 136 N N 0.099 118.798 118.700 -0.002 0.000 2.317 136 N HA 0.009 4.747 4.740 -0.004 0.000 0.245 136 N C -0.235 175.269 175.510 -0.010 0.000 1.294 136 N CA -0.094 52.953 53.050 -0.005 0.000 0.924 136 N CB 0.228 38.715 38.487 0.000 0.000 1.186 136 N HN -0.076 nan 8.380 nan 0.000 0.495 137 D N -0.239 120.152 120.400 -0.015 0.000 2.688 137 D HA 0.000 4.638 4.640 -0.004 0.000 0.228 137 D C -0.130 176.163 176.300 -0.012 0.000 1.116 137 D CA 0.212 54.203 54.000 -0.016 0.000 1.023 137 D CB -0.534 40.252 40.800 -0.022 0.000 1.100 137 D HN 0.183 nan 8.370 nan 0.000 0.487 138 S N 0.773 116.469 115.700 -0.008 0.000 2.528 138 S HA 0.164 4.631 4.470 -0.004 0.000 0.277 138 S C 1.029 175.626 174.600 -0.005 0.000 1.297 138 S CA -0.079 58.118 58.200 -0.005 0.000 1.052 138 S CB 0.832 64.031 63.200 -0.001 0.000 0.917 138 S HN 0.248 nan 8.310 nan 0.000 0.492 139 K N 1.621 122.018 120.400 -0.004 0.000 2.574 139 K HA 0.092 4.410 4.320 -0.004 0.000 0.215 139 K C 0.741 177.340 176.600 -0.001 0.000 1.485 139 K CA 0.380 56.664 56.287 -0.004 0.000 1.006 139 K CB 0.671 33.167 32.500 -0.007 0.000 1.254 139 K HN 0.705 nan 8.250 nan 0.000 0.580 140 T N -1.134 113.420 114.554 0.001 0.000 3.252 140 T HA 0.259 4.606 4.350 -0.004 0.000 0.286 140 T C 0.117 174.821 174.700 0.007 0.000 1.013 140 T CA -0.541 61.561 62.100 0.004 0.000 0.914 140 T CB 0.191 69.061 68.868 0.004 0.000 1.131 140 T HN -0.065 nan 8.240 nan 0.000 0.529 141 R N 1.025 121.529 120.500 0.006 0.000 2.490 141 R HA 0.432 4.770 4.340 -0.004 0.000 0.280 141 R C 0.593 176.900 176.300 0.011 0.000 1.077 141 R CA -0.174 55.931 56.100 0.009 0.000 1.065 141 R CB 0.635 30.939 30.300 0.006 0.000 1.003 141 R HN 0.190 nan 8.270 nan 0.000 0.470 142 K N 0.602 121.012 120.400 0.016 0.000 2.410 142 K HA 0.137 4.454 4.320 -0.004 0.000 0.204 142 K C -0.268 176.344 176.600 0.021 0.000 1.268 142 K CA 0.303 56.601 56.287 0.020 0.000 0.896 142 K CB 0.850 33.366 32.500 0.027 0.000 1.401 142 K HN 0.495 nan 8.250 nan 0.000 0.479 143 T N 2.401 116.971 114.554 0.028 0.000 2.743 143 T HA 0.220 4.568 4.350 -0.004 0.000 0.293 143 T C 0.015 174.709 174.700 -0.011 0.000 0.945 143 T CA -0.356 61.760 62.100 0.026 0.000 1.030 143 T CB 1.321 70.230 68.868 0.067 0.000 0.912 143 T HN 0.305 nan 8.240 nan 0.000 0.483 144 T N -1.183 113.350 114.554 -0.037 0.000 2.858 144 T HA 0.448 4.796 4.350 -0.004 0.000 0.285 144 T C 1.663 176.300 174.700 -0.105 0.000 1.052 144 T CA -0.235 61.830 62.100 -0.058 0.000 1.009 144 T CB 1.263 70.107 68.868 -0.039 0.000 1.241 144 T HN 0.342 nan 8.240 nan 0.000 0.542 145 S N -0.585 115.046 115.700 -0.115 0.000 2.419 145 S HA -0.097 4.371 4.470 -0.004 0.000 0.233 145 S C 1.599 176.125 174.600 -0.124 0.000 1.016 145 S CA 0.780 58.884 58.200 -0.159 0.000 0.974 145 S CB -0.612 62.489 63.200 -0.164 0.000 0.786 145 S HN 0.690 nan 8.310 nan 0.000 0.492 146 E N 1.491 121.642 120.200 -0.082 0.000 2.152 146 E HA -0.050 4.297 4.350 -0.004 0.000 0.192 146 E C 1.968 178.541 176.600 -0.045 0.000 0.983 146 E CA 1.276 57.643 56.400 -0.056 0.000 0.818 146 E CB -0.617 29.062 29.700 -0.036 0.000 0.758 146 E HN 0.667 nan 8.360 nan 0.000 0.467 147 T N 0.882 115.408 114.554 -0.048 0.000 2.665 147 T HA -0.159 4.189 4.350 -0.004 0.000 0.268 147 T C 2.102 176.777 174.700 -0.042 0.000 1.035 147 T CA 1.732 63.819 62.100 -0.021 0.000 1.151 147 T CB -0.454 68.410 68.868 -0.005 0.000 0.862 147 T HN -0.002 nan 8.240 nan 0.000 0.438 148 V N 1.695 121.499 119.914 -0.185 0.000 2.255 148 V HA -0.224 3.894 4.120 -0.004 0.000 0.247 148 V C 2.634 178.710 176.094 -0.030 0.000 1.051 148 V CA 2.156 64.313 62.300 -0.238 0.000 1.018 148 V CB -0.713 30.918 31.823 -0.321 0.000 0.641 148 V HN 0.391 nan 8.190 nan 0.000 0.445 149 R N 0.650 121.120 120.500 -0.051 0.000 2.091 149 R HA -0.200 4.138 4.340 -0.004 0.000 0.238 149 R C 2.256 178.559 176.300 0.005 0.000 1.136 149 R CA 1.900 57.984 56.100 -0.027 0.000 0.959 149 R CB -0.607 29.666 30.300 -0.045 0.000 0.856 149 R HN 0.458 nan 8.270 nan 0.000 0.437 150 A N 0.497 123.324 122.820 0.012 0.000 1.908 150 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 150 A C 2.264 179.879 177.584 0.052 0.000 1.181 150 A CA 2.069 54.122 52.037 0.028 0.000 0.627 150 A CB -0.742 18.275 19.000 0.029 0.000 0.818 150 A HN 0.363 nan 8.150 nan 0.000 0.445 151 V N -2.242 117.727 119.914 0.091 0.000 2.951 151 V HA 0.182 4.300 4.120 -0.004 0.000 0.255 151 V C 1.066 177.226 176.094 0.110 0.000 1.088 151 V CA 0.262 62.636 62.300 0.124 0.000 1.109 151 V CB -1.069 30.891 31.823 0.229 0.000 0.724 151 V HN 0.356 nan 8.190 nan 0.000 0.471 152 L N 2.674 123.958 121.223 0.102 0.000 2.385 152 L HA 0.427 4.765 4.340 -0.004 0.000 0.281 152 L C -0.384 176.516 176.870 0.050 0.000 1.106 152 L CA 0.438 55.327 54.840 0.082 0.000 0.856 152 L CB -0.037 42.057 42.059 0.059 0.000 1.186 152 L HN 0.342 nan 8.230 nan 0.000 0.453 153 D N 0.000 120.430 120.400 0.050 0.000 6.856 153 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 153 D CA 0.000 54.021 54.000 0.035 0.000 0.868 153 D CB 0.000 40.819 40.800 0.032 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683