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 3m7o_1_A DATA FIRST_RESID 26 DATA SEQUENCE GWPKHTAcNS GGLEVVYQSc DPLQDFGLSI DQcSKQIQSN LNIRFGIILR DATA SEQUENCE QDIRKLFLDI TLMAKGSSIL NYSYPLcEED QPKFSFcGRR KGEQIYYAGP DATA SEQUENCE VNNPGLDVPQ GEYQLLLELY NENRATVAcA NATVTSS 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 26 G C 0.000 174.703 174.900 -0.329 0.000 0.946 26 G CA 0.000 44.871 45.100 -0.382 0.000 0.502 27 W N 2.191 123.480 121.300 -0.019 0.000 2.193 27 W HA 0.364 5.024 4.660 -0.000 0.000 0.338 27 W C -1.343 175.084 176.519 -0.152 0.000 1.310 27 W CA -1.539 55.778 57.345 -0.047 0.000 1.243 27 W CB 0.571 30.033 29.460 0.004 0.000 1.165 27 W HN 0.250 nan 8.180 nan 0.000 0.566 28 P HA 0.037 nan 4.420 nan 0.000 0.272 28 P C -0.649 176.320 177.300 -0.551 0.000 1.223 28 P CA -0.207 62.757 63.100 -0.226 0.000 0.784 28 P CB 0.680 32.263 31.700 -0.194 0.000 0.923 29 K N 1.779 121.927 120.400 -0.420 0.000 2.436 29 K HA 0.141 4.463 4.320 0.003 0.000 0.275 29 K C 0.318 176.522 176.600 -0.660 0.000 0.999 29 K CA 0.181 56.195 56.287 -0.455 0.000 0.980 29 K CB 0.058 32.425 32.500 -0.222 0.000 0.919 29 K HN 0.578 nan 8.250 nan 0.000 0.484 30 H N 0.619 119.404 119.070 -0.474 0.000 2.717 30 H HA 0.163 4.720 4.556 0.002 0.000 0.366 30 H C -0.549 174.630 175.328 -0.248 0.000 1.132 30 H CA -0.713 55.091 56.048 -0.407 0.000 1.180 30 H CB 1.918 31.323 29.762 -0.596 0.000 1.678 30 H HN 0.449 nan 8.280 nan 0.000 0.537 31 T N 2.072 116.669 114.554 0.072 0.000 2.737 31 T HA 0.216 4.568 4.350 0.003 0.000 0.296 31 T C 1.349 176.173 174.700 0.207 0.000 0.922 31 T CA -0.062 62.108 62.100 0.117 0.000 1.079 31 T CB 0.807 69.725 68.868 0.084 0.000 0.892 31 T HN 0.713 nan 8.240 nan 0.000 0.514 32 A N 3.007 125.997 122.820 0.284 0.000 1.930 32 A HA 0.242 4.564 4.320 0.003 0.000 0.215 32 A C 1.296 178.975 177.584 0.159 0.000 1.176 32 A CA 0.660 52.859 52.037 0.271 0.000 0.632 32 A CB -0.368 18.795 19.000 0.271 0.000 0.819 32 A HN 1.007 nan 8.150 nan 0.000 0.445 33 c N -3.300 115.378 118.600 0.130 0.000 3.303 33 c HA 0.746 5.318 4.570 0.003 0.000 0.340 33 c C -1.329 172.807 174.090 0.078 0.000 1.274 33 c CA -0.995 55.389 56.329 0.091 0.000 1.234 33 c CB 1.251 43.806 42.510 0.074 0.000 1.532 33 c HN 0.349 nan 8.230 nan 0.000 0.483 34 N N 0.916 119.653 118.700 0.061 0.000 2.793 34 N HA 0.605 5.346 4.740 0.003 0.000 0.251 34 N C -1.042 174.493 175.510 0.042 0.000 1.308 34 N CA 0.614 53.695 53.050 0.051 0.000 0.781 34 N CB 1.624 40.140 38.487 0.049 0.000 1.439 34 N HN 1.481 nan 8.380 nan 0.000 0.562 35 S N -0.054 115.669 115.700 0.038 0.000 2.552 35 S HA 0.639 5.111 4.470 0.003 0.000 0.272 35 S C 0.563 175.180 174.600 0.028 0.000 1.150 35 S CA -0.237 57.981 58.200 0.031 0.000 0.849 35 S CB 1.068 64.285 63.200 0.030 0.000 1.113 35 S HN 1.025 nan 8.310 nan 0.000 0.458 36 G N 0.346 109.161 108.800 0.024 0.000 2.258 36 G HA2 0.212 4.174 3.960 0.003 0.000 0.274 36 G HA3 0.212 4.174 3.960 0.003 0.000 0.274 36 G C 1.407 176.321 174.900 0.023 0.000 1.021 36 G CA 0.961 46.073 45.100 0.021 0.000 0.798 36 G HN 2.619 nan 8.290 nan 0.000 0.507 37 G N -2.432 106.384 108.800 0.027 0.000 2.141 37 G HA2 0.021 3.983 3.960 0.003 0.000 0.242 37 G HA3 0.021 3.983 3.960 0.003 0.000 0.242 37 G C 0.150 175.075 174.900 0.040 0.000 0.982 37 G CA 0.597 45.716 45.100 0.032 0.000 0.662 37 G HN 1.751 nan 8.290 nan 0.000 0.527 38 L N 0.747 121.994 121.223 0.040 0.000 2.376 38 L HA 0.782 5.124 4.340 0.003 0.000 0.275 38 L C -0.334 176.568 176.870 0.054 0.000 0.987 38 L CA -0.905 53.964 54.840 0.049 0.000 0.828 38 L CB 1.760 43.841 42.059 0.037 0.000 1.249 38 L HN 0.253 nan 8.230 nan 0.000 0.409 39 E N 4.015 124.254 120.200 0.065 0.000 2.176 39 E HA 0.623 4.975 4.350 0.003 0.000 0.267 39 E C -1.823 174.827 176.600 0.084 0.000 0.893 39 E CA -0.701 55.740 56.400 0.068 0.000 0.761 39 E CB 1.810 31.546 29.700 0.060 0.000 1.133 39 E HN 0.447 nan 8.360 nan 0.000 0.409 40 V N 5.171 125.142 119.914 0.095 0.000 2.443 40 V HA 0.332 4.454 4.120 0.003 0.000 0.293 40 V C -0.579 175.608 176.094 0.155 0.000 1.021 40 V CA -0.747 61.627 62.300 0.122 0.000 0.848 40 V CB 1.599 33.492 31.823 0.117 0.000 0.998 40 V HN 0.510 nan 8.190 nan 0.000 0.424 41 V N 6.216 126.218 119.914 0.147 0.000 2.555 41 V HA 0.629 4.751 4.120 0.003 0.000 0.302 41 V C -0.731 175.471 176.094 0.179 0.000 1.038 41 V CA -0.701 61.673 62.300 0.123 0.000 0.887 41 V CB 1.721 33.571 31.823 0.045 0.000 0.991 41 V HN 0.875 nan 8.190 nan 0.000 0.434 42 Y N 2.130 122.470 120.300 0.067 0.000 2.605 42 Y HA 0.856 5.408 4.550 0.003 0.000 0.343 42 Y C -0.642 175.277 175.900 0.031 0.000 1.036 42 Y CA -1.235 56.906 58.100 0.069 0.000 1.065 42 Y CB 1.926 40.446 38.460 0.100 0.000 1.288 42 Y HN 0.545 nan 8.280 nan 0.000 0.481 43 Q N 1.659 121.521 119.800 0.103 0.000 2.305 43 Q HA 0.388 4.730 4.340 0.003 0.000 0.271 43 Q C -1.221 174.947 176.000 0.281 0.000 1.046 43 Q CA -0.858 54.961 55.803 0.027 0.000 0.798 43 Q CB 2.155 30.909 28.738 0.028 0.000 1.286 43 Q HN 0.912 nan 8.270 nan 0.000 0.435 44 S N 1.753 117.632 115.700 0.298 0.000 2.533 44 S HA 0.065 4.537 4.470 0.003 0.000 0.282 44 S C 0.641 175.520 174.600 0.466 0.000 1.304 44 S CA -0.330 58.137 58.200 0.445 0.000 1.063 44 S CB -0.144 63.255 63.200 0.333 0.000 0.881 44 S HN 0.766 nan 8.310 nan 0.000 0.493 45 c N 2.840 121.680 118.600 0.401 0.000 2.668 45 c HA 0.423 4.995 4.570 0.003 0.000 0.301 45 c C 0.350 174.619 174.090 0.298 0.000 1.351 45 c CA -1.076 55.437 56.329 0.307 0.000 1.757 45 c CB -1.788 40.852 42.510 0.217 0.000 2.179 45 c HN 0.800 nan 8.230 nan 0.000 0.586 46 D N 2.326 122.945 120.400 0.366 0.000 2.316 46 D HA 0.277 4.919 4.640 0.003 0.000 0.245 46 D C -1.479 175.090 176.300 0.447 0.000 1.171 46 D CA -1.998 52.190 54.000 0.313 0.000 0.856 46 D CB 1.667 42.618 40.800 0.251 0.000 1.090 46 D HN 0.061 nan 8.370 nan 0.000 0.476 47 P HA -0.069 nan 4.420 nan 0.000 0.221 47 P C 1.556 179.124 177.300 0.446 0.000 1.145 47 P CA 0.748 64.034 63.100 0.310 0.000 0.795 47 P CB 0.285 32.075 31.700 0.149 0.000 0.775 48 L N -1.528 119.913 121.223 0.362 0.000 2.156 48 L HA -0.053 4.289 4.340 0.003 0.000 0.208 48 L C 1.305 178.378 176.870 0.338 0.000 1.095 48 L CA 1.035 56.056 54.840 0.302 0.000 0.770 48 L CB -0.489 41.666 42.059 0.159 0.000 0.914 48 L HN 0.187 nan 8.230 nan 0.000 0.439 49 Q N -2.389 117.522 119.800 0.184 0.000 2.647 49 Q HA 0.285 4.627 4.340 0.003 0.000 0.283 49 Q C -1.619 173.762 176.000 -1.033 0.000 0.943 49 Q CA -0.890 54.613 55.803 -0.501 0.000 0.813 49 Q CB 1.673 30.278 28.738 -0.222 0.000 1.477 49 Q HN -0.212 nan 8.270 nan 0.000 0.393 50 D N 0.383 119.966 120.400 -1.361 0.000 2.423 50 D HA 0.688 5.330 4.640 0.003 0.000 0.255 50 D C -0.937 175.267 176.300 -0.160 0.000 1.174 50 D CA -0.075 53.493 54.000 -0.720 0.000 1.008 50 D CB 0.940 41.396 40.800 -0.573 0.000 1.101 50 D HN 0.467 nan 8.370 nan 0.000 0.516 51 F N -2.218 117.687 119.950 -0.075 0.000 2.711 51 F HA 0.668 5.197 4.527 0.003 0.000 0.313 51 F C -0.454 175.371 175.800 0.042 0.000 1.141 51 F CA -1.226 56.733 58.000 -0.068 0.000 0.941 51 F CB 1.119 40.071 39.000 -0.080 0.000 1.349 51 F HN 0.238 nan 8.300 nan 0.000 0.464 52 G N 1.353 110.240 108.800 0.145 0.000 2.343 52 G HA2 0.620 4.582 3.960 0.003 0.000 0.319 52 G HA3 0.620 4.582 3.960 0.003 0.000 0.319 52 G C -2.289 172.787 174.900 0.294 0.000 1.126 52 G CA -0.770 44.397 45.100 0.111 0.000 0.889 52 G HN 0.925 nan 8.290 nan 0.000 0.457 53 L N 2.391 123.743 121.223 0.215 0.000 2.470 53 L HA 0.777 5.119 4.340 0.003 0.000 0.268 53 L C -0.203 176.776 176.870 0.182 0.000 0.964 53 L CA -0.455 54.506 54.840 0.202 0.000 0.839 53 L CB 2.237 44.277 42.059 -0.031 0.000 1.276 53 L HN 0.713 nan 8.230 nan 0.000 0.403 54 S N 4.306 120.107 115.700 0.169 0.000 2.595 54 S HA 0.846 5.317 4.470 0.003 0.000 0.281 54 S C -0.837 173.831 174.600 0.112 0.000 1.117 54 S CA -0.778 57.511 58.200 0.147 0.000 0.873 54 S CB 1.595 64.878 63.200 0.138 0.000 1.108 54 S HN 0.536 nan 8.310 nan 0.000 0.477 55 I N 1.695 122.322 120.570 0.095 0.000 2.465 55 I HA 0.391 4.563 4.170 0.003 0.000 0.291 55 I C -1.021 175.130 176.117 0.058 0.000 1.014 55 I CA -0.718 60.623 61.300 0.068 0.000 1.093 55 I CB 1.864 39.898 38.000 0.056 0.000 1.267 55 I HN 0.595 nan 8.210 nan 0.000 0.431 56 D N 6.306 126.733 120.400 0.045 0.000 2.255 56 D HA 0.157 4.799 4.640 0.003 0.000 0.249 56 D C 0.067 176.384 176.300 0.028 0.000 1.078 56 D CA 0.132 54.154 54.000 0.038 0.000 0.896 56 D CB 1.144 41.963 40.800 0.031 0.000 1.194 56 D HN 0.380 nan 8.370 nan 0.000 0.429 57 Q N -0.509 119.307 119.800 0.026 0.000 2.468 57 Q HA -0.176 4.166 4.340 0.003 0.000 0.289 57 Q C -0.553 175.458 176.000 0.018 0.000 1.299 57 Q CA 0.396 56.211 55.803 0.020 0.000 0.838 57 Q CB -2.255 26.491 28.738 0.013 0.000 1.195 57 Q HN 0.505 nan 8.270 nan 0.000 0.456 58 c N 0.770 119.385 118.600 0.025 0.000 2.662 58 c HA 0.538 5.110 4.570 0.003 0.000 0.420 58 c C 1.280 175.382 174.090 0.020 0.000 1.314 58 c CA 0.543 56.886 56.329 0.023 0.000 1.963 58 c CB 0.924 43.455 42.510 0.034 0.000 2.686 58 c HN 0.622 nan 8.230 nan 0.000 0.609 59 S N 1.082 116.791 115.700 0.015 0.000 2.567 59 S HA 0.299 4.770 4.470 0.003 0.000 0.270 59 S C 0.340 174.946 174.600 0.011 0.000 1.152 59 S CA -0.682 57.526 58.200 0.014 0.000 0.835 59 S CB 0.898 64.103 63.200 0.009 0.000 1.115 59 S HN 0.813 nan 8.310 nan 0.000 0.459 60 K N 0.997 121.406 120.400 0.016 0.000 2.113 60 K HA -0.095 4.227 4.320 0.003 0.000 0.208 60 K C 0.806 177.407 176.600 0.003 0.000 1.047 60 K CA 1.307 57.605 56.287 0.017 0.000 0.928 60 K CB -0.165 32.349 32.500 0.024 0.000 0.716 60 K HN 0.636 nan 8.250 nan 0.000 0.446 61 Q N 1.622 121.422 119.800 0.000 0.000 2.406 61 Q HA 0.176 4.518 4.340 0.003 0.000 0.242 61 Q C -1.092 174.900 176.000 -0.013 0.000 1.036 61 Q CA -0.286 55.512 55.803 -0.008 0.000 0.904 61 Q CB 0.515 29.250 28.738 -0.005 0.000 1.244 61 Q HN 0.218 nan 8.270 nan 0.000 0.478 62 I N 4.807 125.362 120.570 -0.024 0.000 2.471 62 I HA -0.049 4.123 4.170 0.003 0.000 0.286 62 I C 0.725 176.824 176.117 -0.029 0.000 1.079 62 I CA -0.052 61.231 61.300 -0.029 0.000 1.398 62 I CB 0.856 38.828 38.000 -0.046 0.000 1.403 62 I HN 0.637 nan 8.210 nan 0.000 0.530 63 Q N 5.241 125.028 119.800 -0.022 0.000 2.421 63 Q HA 0.227 4.569 4.340 0.003 0.000 0.255 63 Q C -0.371 175.611 176.000 -0.030 0.000 1.013 63 Q CA -0.644 55.145 55.803 -0.022 0.000 0.895 63 Q CB 0.703 29.432 28.738 -0.015 0.000 1.271 63 Q HN 0.584 nan 8.270 nan 0.000 0.460 64 S N 1.770 117.452 115.700 -0.031 0.000 2.573 64 S HA 0.022 4.494 4.470 0.003 0.000 0.277 64 S C -0.367 174.215 174.600 -0.030 0.000 1.346 64 S CA 0.067 58.245 58.200 -0.037 0.000 1.034 64 S CB -0.156 63.024 63.200 -0.034 0.000 0.879 64 S HN 0.891 nan 8.310 nan 0.000 0.528 65 N N -0.051 118.628 118.700 -0.035 0.000 2.671 65 N HA -0.163 4.579 4.740 0.003 0.000 0.261 65 N C -0.856 174.647 175.510 -0.013 0.000 1.053 65 N CA -0.051 52.985 53.050 -0.022 0.000 0.732 65 N CB -1.422 37.057 38.487 -0.014 0.000 0.887 65 N HN 0.474 nan 8.380 nan 0.000 0.546 66 L N 0.204 121.416 121.223 -0.018 0.000 2.514 66 L HA 0.012 4.354 4.340 0.003 0.000 0.280 66 L C 0.839 177.715 176.870 0.010 0.000 1.223 66 L CA 0.364 55.200 54.840 -0.007 0.000 0.864 66 L CB 0.225 42.276 42.059 -0.013 0.000 1.118 66 L HN 0.378 nan 8.230 nan 0.000 0.494 67 N N 4.247 122.955 118.700 0.013 0.000 2.455 67 N HA 0.481 5.223 4.740 0.003 0.000 0.280 67 N C -0.439 175.091 175.510 0.033 0.000 1.055 67 N CA -0.294 52.767 53.050 0.018 0.000 0.961 67 N CB 1.743 40.232 38.487 0.004 0.000 1.121 67 N HN 0.455 nan 8.380 nan 0.000 0.476 68 I N -1.363 119.240 120.570 0.054 0.000 3.067 68 I HA 0.643 4.815 4.170 0.003 0.000 0.312 68 I C -0.552 175.600 176.117 0.058 0.000 1.073 68 I CA -1.139 60.208 61.300 0.078 0.000 1.016 68 I CB 2.069 40.132 38.000 0.106 0.000 1.227 68 I HN 0.111 nan 8.210 nan 0.000 0.456 69 R N 2.459 123.009 120.500 0.084 0.000 2.476 69 R HA 0.558 4.900 4.340 0.003 0.000 0.305 69 R C -1.884 174.502 176.300 0.144 0.000 0.965 69 R CA -0.524 55.581 56.100 0.008 0.000 0.867 69 R CB 2.337 32.694 30.300 0.095 0.000 1.176 69 R HN 0.640 nan 8.270 nan 0.000 0.447 70 F N 1.398 121.278 119.950 -0.116 0.000 2.536 70 F HA 0.628 5.158 4.527 0.005 0.000 0.322 70 F C -0.726 175.082 175.800 0.013 0.000 1.144 70 F CA -0.704 57.315 58.000 0.031 0.000 0.924 70 F CB 2.055 41.114 39.000 0.098 0.000 1.181 70 F HN 0.562 nan 8.300 nan 0.000 0.438 71 G N 6.955 115.542 108.800 -0.355 0.000 2.544 71 G HA2 0.680 4.642 3.960 0.003 0.000 0.313 71 G HA3 0.680 4.642 3.960 0.003 0.000 0.313 71 G C -2.002 172.605 174.900 -0.487 0.000 1.316 71 G CA -0.732 44.209 45.100 -0.264 0.000 0.944 71 G HN 0.862 nan 8.290 nan 0.000 0.489 72 I N 1.332 121.590 120.570 -0.521 0.000 2.908 72 I HA 0.488 4.660 4.170 0.003 0.000 0.300 72 I C -1.257 174.691 176.117 -0.281 0.000 1.385 72 I CA -1.254 59.797 61.300 -0.414 0.000 1.004 72 I CB 2.429 40.046 38.000 -0.638 0.000 1.309 72 I HN 0.369 nan 8.210 nan 0.000 0.449 73 I N 6.683 127.142 120.570 -0.184 0.000 2.315 73 I HA 0.297 4.469 4.170 0.003 0.000 0.291 73 I C -0.365 175.671 176.117 -0.134 0.000 1.006 73 I CA -0.515 60.700 61.300 -0.141 0.000 1.265 73 I CB 1.153 39.096 38.000 -0.095 0.000 1.387 73 I HN 0.316 nan 8.210 nan 0.000 0.475 74 L N 7.081 128.222 121.223 -0.138 0.000 2.410 74 L HA 0.214 4.556 4.340 0.003 0.000 0.273 74 L C 1.106 177.939 176.870 -0.062 0.000 1.152 74 L CA -0.207 54.566 54.840 -0.111 0.000 0.855 74 L CB 0.287 42.275 42.059 -0.118 0.000 1.129 74 L HN 0.613 nan 8.230 nan 0.000 0.463 75 R N 1.487 121.965 120.500 -0.037 0.000 2.437 75 R HA 0.247 4.589 4.340 0.003 0.000 0.257 75 R C -0.246 176.056 176.300 0.003 0.000 0.927 75 R CA -0.003 56.091 56.100 -0.009 0.000 1.078 75 R CB 0.624 30.930 30.300 0.009 0.000 1.161 75 R HN 0.598 nan 8.270 nan 0.000 0.529 76 Q N 0.353 120.152 119.800 -0.002 0.000 2.456 76 Q HA 0.293 4.635 4.340 0.003 0.000 0.283 76 Q C -0.962 175.038 176.000 -0.001 0.000 1.084 76 Q CA -0.726 55.083 55.803 0.010 0.000 0.801 76 Q CB 2.243 31.000 28.738 0.031 0.000 1.434 76 Q HN -0.056 nan 8.270 nan 0.000 0.419 77 D N 1.231 121.634 120.400 0.006 0.000 2.339 77 D HA 0.379 5.021 4.640 0.003 0.000 0.245 77 D C -0.093 176.210 176.300 0.006 0.000 1.115 77 D CA 0.141 54.141 54.000 0.000 0.000 0.917 77 D CB 0.957 41.760 40.800 0.005 0.000 1.192 77 D HN 0.304 nan 8.370 nan 0.000 0.428 78 I N 1.781 122.348 120.570 -0.004 0.000 2.439 78 I HA 0.259 4.431 4.170 0.003 0.000 0.283 78 I C 1.214 177.321 176.117 -0.016 0.000 1.023 78 I CA -0.460 60.835 61.300 -0.007 0.000 1.100 78 I CB 1.687 39.681 38.000 -0.010 0.000 1.238 78 I HN 0.130 nan 8.210 nan 0.000 0.445 79 R N 3.418 123.909 120.500 -0.016 0.000 2.146 79 R HA 0.272 4.614 4.340 0.003 0.000 0.206 79 R C -0.003 176.251 176.300 -0.075 0.000 1.049 79 R CA 0.556 56.639 56.100 -0.028 0.000 1.029 79 R CB 0.498 30.795 30.300 -0.004 0.000 0.949 79 R HN 0.457 nan 8.270 nan 0.000 0.471 80 K N 0.451 120.790 120.400 -0.103 0.000 2.435 80 K HA 0.438 4.760 4.320 0.003 0.000 0.251 80 K C -1.699 174.646 176.600 -0.425 0.000 0.954 80 K CA -0.893 55.220 56.287 -0.290 0.000 0.820 80 K CB 2.572 34.921 32.500 -0.252 0.000 1.292 80 K HN -0.209 nan 8.250 nan 0.000 0.436 81 L N 2.205 122.982 121.223 -0.743 0.000 2.431 81 L HA 0.608 4.950 4.340 0.003 0.000 0.266 81 L C -1.916 174.346 176.870 -1.014 0.000 0.978 81 L CA -0.355 54.114 54.840 -0.619 0.000 0.822 81 L CB 1.306 43.181 42.059 -0.306 0.000 1.310 81 L HN 0.547 nan 8.230 nan 0.000 0.409 82 F N 4.681 124.360 119.950 -0.451 0.000 2.576 82 F HA 0.701 5.230 4.527 0.003 0.000 0.313 82 F C -0.818 174.641 175.800 -0.567 0.000 1.078 82 F CA -0.792 56.855 58.000 -0.588 0.000 0.921 82 F CB 1.988 40.437 39.000 -0.917 0.000 1.232 82 F HN 0.303 nan 8.300 nan 0.000 0.459 83 L N 2.651 123.795 121.223 -0.132 0.000 2.376 83 L HA 0.640 4.982 4.340 0.003 0.000 0.275 83 L C -1.483 175.438 176.870 0.085 0.000 0.987 83 L CA -0.262 54.565 54.840 -0.020 0.000 0.828 83 L CB 1.155 43.242 42.059 0.046 0.000 1.249 83 L HN 0.436 nan 8.230 nan 0.000 0.409 84 D N 5.582 126.090 120.400 0.179 0.000 2.192 84 D HA 0.598 5.240 4.640 0.003 0.000 0.246 84 D C -0.601 175.846 176.300 0.246 0.000 1.042 84 D CA 0.288 54.424 54.000 0.227 0.000 0.847 84 D CB 2.143 43.111 40.800 0.280 0.000 1.186 84 D HN 0.441 nan 8.370 nan 0.000 0.461 85 I N 1.153 121.906 120.570 0.305 0.000 2.498 85 I HA 0.291 4.463 4.170 0.003 0.000 0.290 85 I C -0.351 175.870 176.117 0.172 0.000 1.032 85 I CA -0.581 60.851 61.300 0.220 0.000 1.073 85 I CB 2.264 40.369 38.000 0.174 0.000 1.251 85 I HN 0.069 nan 8.210 nan 0.000 0.426 86 T N 6.686 121.313 114.554 0.122 0.000 2.786 86 T HA 0.532 4.884 4.350 0.003 0.000 0.283 86 T C -0.759 173.991 174.700 0.085 0.000 0.992 86 T CA -0.384 61.776 62.100 0.101 0.000 0.954 86 T CB 1.513 70.436 68.868 0.091 0.000 0.934 86 T HN 0.238 nan 8.240 nan 0.000 0.440 87 L N 4.500 125.768 121.223 0.075 0.000 2.333 87 L HA 0.778 5.120 4.340 0.003 0.000 0.280 87 L C -1.008 175.918 176.870 0.092 0.000 1.004 87 L CA -0.414 54.471 54.840 0.074 0.000 0.820 87 L CB 1.189 43.270 42.059 0.037 0.000 1.247 87 L HN 0.688 nan 8.230 nan 0.000 0.416 88 M N 3.963 123.633 119.600 0.117 0.000 2.593 88 M HA 0.871 5.353 4.480 0.003 0.000 0.290 88 M C -1.151 175.228 176.300 0.132 0.000 1.244 88 M CA -0.728 54.636 55.300 0.106 0.000 0.857 88 M CB 2.503 35.149 32.600 0.076 0.000 1.738 88 M HN 0.720 nan 8.290 nan 0.000 0.461 89 A N 0.967 123.836 122.820 0.083 0.000 2.547 89 A HA 0.627 4.949 4.320 0.003 0.000 0.297 89 A C -0.731 176.844 177.584 -0.015 0.000 1.056 89 A CA -0.748 51.295 52.037 0.010 0.000 0.688 89 A CB 1.127 20.113 19.000 -0.023 0.000 1.282 89 A HN 0.883 nan 8.150 nan 0.000 0.400 90 K N 0.900 121.273 120.400 -0.046 0.000 3.035 90 K HA -0.208 4.114 4.320 0.003 0.000 0.262 90 K C 1.017 177.612 176.600 -0.010 0.000 1.024 90 K CA 1.348 57.615 56.287 -0.034 0.000 0.748 90 K CB -1.810 30.667 32.500 -0.039 0.000 1.247 90 K HN 2.521 nan 8.250 nan 0.000 0.482 91 G N -1.089 107.712 108.800 0.001 0.000 2.162 91 G HA2 -0.345 3.617 3.960 0.003 0.000 0.260 91 G HA3 -0.345 3.617 3.960 0.003 0.000 0.260 91 G C -0.019 174.891 174.900 0.017 0.000 0.976 91 G CA 0.451 45.557 45.100 0.010 0.000 0.655 91 G HN 0.419 nan 8.290 nan 0.000 0.533 92 S N -0.752 114.961 115.700 0.021 0.000 2.532 92 S HA 0.701 5.173 4.470 0.003 0.000 0.301 92 S C 0.200 174.824 174.600 0.041 0.000 1.083 92 S CA 0.191 58.407 58.200 0.028 0.000 1.025 92 S CB 1.881 65.096 63.200 0.024 0.000 1.056 92 S HN 0.894 nan 8.310 nan 0.000 0.494 93 S N 1.376 117.100 115.700 0.040 0.000 2.510 93 S HA 0.288 4.760 4.470 0.003 0.000 0.279 93 S C 0.849 175.480 174.600 0.053 0.000 1.284 93 S CA -0.466 57.763 58.200 0.048 0.000 1.059 93 S CB -0.289 62.936 63.200 0.042 0.000 0.901 93 S HN 0.595 nan 8.310 nan 0.000 0.491 94 I N 3.495 124.104 120.570 0.065 0.000 2.681 94 I HA 0.222 4.394 4.170 0.003 0.000 0.247 94 I C -0.214 175.934 176.117 0.051 0.000 1.091 94 I CA 0.185 61.523 61.300 0.063 0.000 1.442 94 I CB 0.090 38.140 38.000 0.083 0.000 1.219 94 I HN 0.611 nan 8.210 nan 0.000 0.451 95 L N -2.119 119.137 121.223 0.054 0.000 2.518 95 L HA 0.617 4.959 4.340 0.003 0.000 0.257 95 L C -1.591 175.326 176.870 0.078 0.000 0.980 95 L CA -0.718 54.156 54.840 0.058 0.000 0.837 95 L CB 1.526 43.612 42.059 0.045 0.000 1.410 95 L HN -0.148 nan 8.230 nan 0.000 0.410 96 N N 1.047 119.804 118.700 0.095 0.000 2.269 96 N HA 0.553 5.295 4.740 0.003 0.000 0.304 96 N C -1.950 173.668 175.510 0.179 0.000 1.072 96 N CA -0.247 52.875 53.050 0.119 0.000 0.802 96 N CB 2.410 40.946 38.487 0.082 0.000 1.348 96 N HN 0.875 nan 8.380 nan 0.000 0.484 97 Y N 0.011 120.337 120.300 0.043 0.000 2.492 97 Y HA 0.540 5.091 4.550 0.003 0.000 0.346 97 Y C -1.155 174.795 175.900 0.083 0.000 0.997 97 Y CA -0.512 57.616 58.100 0.047 0.000 1.025 97 Y CB 1.769 40.240 38.460 0.019 0.000 1.263 97 Y HN 0.426 nan 8.280 nan 0.000 0.454 98 S N 5.462 120.853 115.700 -0.516 0.000 2.614 98 S HA 0.586 5.058 4.470 0.003 0.000 0.275 98 S C -2.461 171.888 174.600 -0.418 0.000 1.161 98 S CA -0.356 57.633 58.200 -0.353 0.000 0.969 98 S CB 0.687 63.829 63.200 -0.098 0.000 1.059 98 S HN 0.624 nan 8.310 nan 0.000 0.482 99 Y N 4.570 124.581 120.300 -0.481 0.000 2.441 99 Y HA 0.516 5.068 4.550 0.003 0.000 0.334 99 Y C -2.732 173.117 175.900 -0.085 0.000 1.061 99 Y CA -1.671 56.248 58.100 -0.300 0.000 1.032 99 Y CB 2.132 40.376 38.460 -0.360 0.000 1.266 99 Y HN 0.472 nan 8.280 nan 0.000 0.441 100 P HA 0.238 nan 4.420 nan 0.000 0.276 100 P C 0.297 177.320 177.300 -0.462 0.000 1.243 100 P CA 0.230 63.102 63.100 -0.380 0.000 0.768 100 P CB 0.949 32.455 31.700 -0.323 0.000 0.856 101 L N 2.359 123.344 121.223 -0.397 0.000 2.168 101 L HA 0.134 4.476 4.340 0.003 0.000 0.203 101 L C 0.976 177.671 176.870 -0.292 0.000 1.078 101 L CA 0.875 55.552 54.840 -0.272 0.000 0.780 101 L CB -0.113 41.781 42.059 -0.274 0.000 0.939 101 L HN 0.513 nan 8.230 nan 0.000 0.451 102 c N -2.595 115.783 118.600 -0.370 0.000 3.307 102 c HA 0.585 5.156 4.570 0.003 0.000 0.333 102 c C -0.803 173.097 174.090 -0.317 0.000 1.291 102 c CA -1.113 55.044 56.329 -0.288 0.000 1.273 102 c CB 1.612 43.982 42.510 -0.233 0.000 1.580 102 c HN 0.217 nan 8.230 nan 0.000 0.481 103 E N -0.082 119.992 120.200 -0.211 0.000 2.281 103 E HA 0.381 4.733 4.350 0.003 0.000 0.262 103 E C -0.885 175.652 176.600 -0.105 0.000 0.933 103 E CA -0.659 55.645 56.400 -0.160 0.000 0.809 103 E CB 1.563 31.193 29.700 -0.117 0.000 1.242 103 E HN 0.736 nan 8.360 nan 0.000 0.418 104 E N 1.848 122.004 120.200 -0.074 0.000 2.752 104 E HA -0.126 4.226 4.350 0.003 0.000 0.241 104 E C -0.830 175.748 176.600 -0.037 0.000 1.016 104 E CA 0.607 56.979 56.400 -0.048 0.000 0.952 104 E CB -0.109 29.573 29.700 -0.030 0.000 0.921 104 E HN 0.370 nan 8.360 nan 0.000 0.515 105 D N 2.927 123.308 120.400 -0.031 0.000 2.800 105 D HA -0.208 4.434 4.640 0.003 0.000 0.232 105 D C -0.484 175.803 176.300 -0.021 0.000 1.137 105 D CA 1.077 55.068 54.000 -0.015 0.000 0.718 105 D CB -0.687 40.112 40.800 -0.003 0.000 1.084 105 D HN 0.531 nan 8.370 nan 0.000 0.432 106 Q N 0.042 119.817 119.800 -0.042 0.000 3.147 106 Q HA 0.244 4.586 4.340 0.003 0.000 0.224 106 Q C -2.889 173.068 176.000 -0.071 0.000 0.901 106 Q CA -1.237 54.538 55.803 -0.046 0.000 0.729 106 Q CB 2.091 30.798 28.738 -0.052 0.000 1.363 106 Q HN -0.034 nan 8.270 nan 0.000 0.467 107 P HA 0.110 nan 4.420 nan 0.000 0.274 107 P C 0.169 177.476 177.300 0.011 0.000 1.256 107 P CA -0.283 62.814 63.100 -0.005 0.000 0.795 107 P CB 1.341 33.056 31.700 0.024 0.000 1.038 108 K N 0.301 120.731 120.400 0.050 0.000 2.097 108 K HA -0.074 4.248 4.320 0.003 0.000 0.205 108 K C 0.574 177.244 176.600 0.116 0.000 1.050 108 K CA 0.876 57.204 56.287 0.067 0.000 0.938 108 K CB -0.263 32.281 32.500 0.072 0.000 0.718 108 K HN 0.372 nan 8.250 nan 0.000 0.442 109 F N 2.154 122.097 119.950 -0.012 0.000 2.567 109 F HA 0.125 4.654 4.527 0.003 0.000 0.352 109 F C -0.399 175.378 175.800 -0.038 0.000 1.229 109 F CA -0.175 57.827 58.000 0.002 0.000 1.228 109 F CB 0.059 39.067 39.000 0.013 0.000 1.568 109 F HN -0.041 nan 8.300 nan 0.000 0.634 110 S N 3.135 118.685 115.700 -0.251 0.000 2.643 110 S HA 0.405 4.877 4.470 0.003 0.000 0.270 110 S C -0.035 174.462 174.600 -0.171 0.000 1.166 110 S CA -0.734 57.263 58.200 -0.338 0.000 0.815 110 S CB 0.462 63.526 63.200 -0.227 0.000 1.139 110 S HN 0.120 nan 8.310 nan 0.000 0.472 111 F N 0.668 120.492 119.950 -0.210 0.000 2.710 111 F HA 0.297 4.826 4.527 0.004 0.000 0.298 111 F C 1.511 177.234 175.800 -0.130 0.000 1.137 111 F CA -1.673 56.231 58.000 -0.160 0.000 1.444 111 F CB -1.087 37.822 39.000 -0.152 0.000 1.111 111 F HN 0.472 nan 8.300 nan 0.000 0.580 112 c N 0.978 119.593 118.600 0.025 0.000 2.642 112 c HA 0.399 4.971 4.570 0.003 0.000 0.420 112 c C 1.754 175.839 174.090 -0.009 0.000 1.349 112 c CA 0.897 57.211 56.329 -0.024 0.000 1.821 112 c CB -0.213 42.247 42.510 -0.084 0.000 2.637 112 c HN 0.890 nan 8.230 nan 0.000 0.605 113 G N 2.881 111.675 108.800 -0.011 0.000 2.217 113 G HA2 -0.167 3.795 3.960 0.003 0.000 0.246 113 G HA3 -0.167 3.795 3.960 0.003 0.000 0.246 113 G C 0.225 175.123 174.900 -0.003 0.000 0.990 113 G CA -0.329 44.768 45.100 -0.005 0.000 0.627 113 G HN 0.622 nan 8.290 nan 0.000 0.522 114 R N 0.509 121.009 120.500 -0.001 0.000 2.641 114 R HA 0.634 4.976 4.340 0.003 0.000 0.269 114 R C 0.582 176.867 176.300 -0.026 0.000 1.074 114 R CA -0.045 56.044 56.100 -0.018 0.000 1.133 114 R CB 0.322 30.597 30.300 -0.040 0.000 1.029 114 R HN 0.314 nan 8.270 nan 0.000 0.488 115 R N 1.183 121.664 120.500 -0.032 0.000 2.854 115 R HA 0.326 4.668 4.340 0.003 0.000 0.271 115 R C -0.214 176.066 176.300 -0.034 0.000 0.996 115 R CA -1.104 54.981 56.100 -0.025 0.000 0.961 115 R CB 1.148 31.438 30.300 -0.016 0.000 1.182 115 R HN 0.421 nan 8.270 nan 0.000 0.479 116 K N 0.396 120.782 120.400 -0.024 0.000 2.543 116 K HA -0.011 4.310 4.320 0.003 0.000 0.279 116 K C 0.912 177.495 176.600 -0.029 0.000 1.001 116 K CA 1.724 57.997 56.287 -0.024 0.000 1.088 116 K CB 0.036 32.530 32.500 -0.011 0.000 0.863 116 K HN 0.887 nan 8.250 nan 0.000 0.488 117 G N 2.410 111.187 108.800 -0.037 0.000 2.241 117 G HA2 -0.276 3.686 3.960 0.003 0.000 0.244 117 G HA3 -0.276 3.686 3.960 0.003 0.000 0.244 117 G C -0.193 174.679 174.900 -0.047 0.000 0.998 117 G CA -0.157 44.921 45.100 -0.036 0.000 0.621 117 G HN 0.655 nan 8.290 nan 0.000 0.519 118 E N 0.857 121.023 120.200 -0.057 0.000 2.384 118 E HA 0.341 4.693 4.350 0.003 0.000 0.266 118 E C 0.272 176.816 176.600 -0.093 0.000 1.012 118 E CA 0.062 56.423 56.400 -0.066 0.000 0.901 118 E CB 0.669 30.330 29.700 -0.066 0.000 0.967 118 E HN 0.452 nan 8.360 nan 0.000 0.435 119 Q N 3.704 123.456 119.800 -0.080 0.000 2.340 119 Q HA 0.245 4.587 4.340 0.003 0.000 0.259 119 Q C -1.017 174.927 176.000 -0.094 0.000 0.964 119 Q CA -0.585 55.162 55.803 -0.094 0.000 0.900 119 Q CB 0.597 29.295 28.738 -0.066 0.000 1.228 119 Q HN 0.397 nan 8.270 nan 0.000 0.449 120 I N 4.129 124.603 120.570 -0.160 0.000 2.412 120 I HA 0.272 4.444 4.170 0.003 0.000 0.296 120 I C -0.879 175.205 176.117 -0.055 0.000 0.987 120 I CA -0.742 60.461 61.300 -0.161 0.000 1.180 120 I CB 1.074 38.817 38.000 -0.428 0.000 1.340 120 I HN 0.673 nan 8.210 nan 0.000 0.455 121 Y N 7.133 127.401 120.300 -0.054 0.000 2.338 121 Y HA 0.410 4.963 4.550 0.004 0.000 0.333 121 Y C -1.464 174.543 175.900 0.178 0.000 0.968 121 Y CA -0.983 57.127 58.100 0.016 0.000 1.123 121 Y CB 1.413 39.873 38.460 0.001 0.000 1.165 121 Y HN 0.490 nan 8.280 nan 0.000 0.452 122 Y N 5.444 125.545 120.300 -0.332 0.000 2.328 122 Y HA 0.780 5.331 4.550 0.003 0.000 0.337 122 Y C -1.274 174.405 175.900 -0.368 0.000 0.966 122 Y CA -0.913 57.117 58.100 -0.116 0.000 1.136 122 Y CB 1.154 39.780 38.460 0.277 0.000 1.170 122 Y HN 0.760 nan 8.280 nan 0.000 0.470 123 A N 4.843 127.208 122.820 -0.759 0.000 2.323 123 A HA 0.868 5.190 4.320 0.003 0.000 0.305 123 A C -0.269 176.909 177.584 -0.677 0.000 1.275 123 A CA 0.167 51.863 52.037 -0.568 0.000 0.804 123 A CB 0.223 19.101 19.000 -0.203 0.000 1.152 123 A HN 1.276 nan 8.150 nan 0.000 0.487 124 G N 1.995 110.397 108.800 -0.662 0.000 2.430 124 G HA2 0.676 4.638 3.960 0.003 0.000 0.300 124 G HA3 0.676 4.638 3.960 0.003 0.000 0.300 124 G C -3.556 171.342 174.900 -0.003 0.000 1.330 124 G CA -0.689 44.166 45.100 -0.408 0.000 0.813 124 G HN 0.448 nan 8.290 nan 0.000 0.487 125 P HA 0.488 nan 4.420 nan 0.000 0.276 125 P C 0.005 177.388 177.300 0.139 0.000 1.244 125 P CA -0.303 62.854 63.100 0.095 0.000 0.801 125 P CB 1.722 33.454 31.700 0.054 0.000 1.006 126 V N -1.230 118.716 119.914 0.053 0.000 2.769 126 V HA 0.535 4.657 4.120 0.003 0.000 0.312 126 V C 0.311 176.387 176.094 -0.031 0.000 1.058 126 V CA -0.845 61.450 62.300 -0.008 0.000 0.952 126 V CB 1.394 33.186 31.823 -0.051 0.000 1.019 126 V HN 0.288 nan 8.190 nan 0.000 0.445 127 N N 3.502 122.169 118.700 -0.055 0.000 2.994 127 N HA 0.135 4.877 4.740 0.003 0.000 0.306 127 N C -0.048 175.404 175.510 -0.098 0.000 1.348 127 N CA -0.112 52.902 53.050 -0.060 0.000 1.109 127 N CB -0.480 37.980 38.487 -0.046 0.000 1.415 127 N HN 0.939 nan 8.380 nan 0.000 0.529 128 N N 0.581 119.220 118.700 -0.101 0.000 2.503 128 N HA 0.265 5.007 4.740 0.003 0.000 0.267 128 N C -2.736 172.716 175.510 -0.097 0.000 1.214 128 N CA -0.923 52.052 53.050 -0.125 0.000 0.959 128 N CB 1.110 39.521 38.487 -0.127 0.000 1.142 128 N HN 0.035 nan 8.380 nan 0.000 0.455 129 P HA 0.139 nan 4.420 nan 0.000 0.274 129 P C 0.366 177.624 177.300 -0.071 0.000 1.231 129 P CA -0.215 62.838 63.100 -0.078 0.000 0.790 129 P CB 0.437 32.089 31.700 -0.081 0.000 0.951 130 G N 1.365 110.133 108.800 -0.054 0.000 2.491 130 G HA2 0.377 4.339 3.960 0.003 0.000 0.238 130 G HA3 0.377 4.339 3.960 0.003 0.000 0.238 130 G C -1.041 173.827 174.900 -0.053 0.000 1.277 130 G CA -0.009 45.062 45.100 -0.048 0.000 0.851 130 G HN 0.553 nan 8.290 nan 0.000 0.573 131 L N 0.979 122.169 121.223 -0.054 0.000 2.505 131 L HA 0.453 4.795 4.340 0.003 0.000 0.266 131 L C -1.437 175.403 176.870 -0.049 0.000 0.954 131 L CA -0.745 54.059 54.840 -0.060 0.000 0.852 131 L CB 2.473 44.479 42.059 -0.088 0.000 1.282 131 L HN 0.394 nan 8.230 nan 0.000 0.403 132 D N 3.515 123.893 120.400 -0.036 0.000 2.374 132 D HA 0.325 4.967 4.640 0.003 0.000 0.240 132 D C -0.437 175.848 176.300 -0.024 0.000 1.229 132 D CA 0.272 54.259 54.000 -0.022 0.000 0.895 132 D CB 1.077 41.871 40.800 -0.010 0.000 1.046 132 D HN 0.317 nan 8.370 nan 0.000 0.498 133 V N 5.822 125.719 119.914 -0.028 0.000 2.439 133 V HA 0.188 4.310 4.120 0.003 0.000 0.271 133 V C -1.844 174.279 176.094 0.047 0.000 1.040 133 V CA -1.458 60.819 62.300 -0.038 0.000 1.002 133 V CB 0.554 32.337 31.823 -0.065 0.000 1.000 133 V HN 0.444 nan 8.190 nan 0.000 0.477 134 P HA 0.066 nan 4.420 nan 0.000 0.268 134 P C -0.226 177.191 177.300 0.195 0.000 1.205 134 P CA -0.235 62.944 63.100 0.132 0.000 0.771 134 P CB 0.383 32.171 31.700 0.146 0.000 0.858 135 Q N 1.624 121.492 119.800 0.112 0.000 2.283 135 Q HA 0.341 4.683 4.340 0.003 0.000 0.301 135 Q C 0.210 176.239 176.000 0.048 0.000 1.063 135 Q CA 0.823 56.677 55.803 0.084 0.000 0.952 135 Q CB -0.333 28.431 28.738 0.042 0.000 1.166 135 Q HN 0.758 nan 8.270 nan 0.000 0.381 136 G N 2.818 111.622 108.800 0.007 0.000 2.362 136 G HA2 -0.007 3.955 3.960 0.003 0.000 0.288 136 G HA3 -0.007 3.955 3.960 0.003 0.000 0.288 136 G C -1.915 172.831 174.900 -0.256 0.000 1.305 136 G CA -0.740 44.257 45.100 -0.171 0.000 0.910 136 G HN 0.648 nan 8.290 nan 0.000 0.518 137 E N -0.676 119.275 120.200 -0.416 0.000 2.195 137 E HA 0.694 5.046 4.350 0.003 0.000 0.271 137 E C -1.415 174.847 176.600 -0.564 0.000 0.923 137 E CA -0.729 55.491 56.400 -0.301 0.000 0.790 137 E CB 1.447 31.063 29.700 -0.140 0.000 1.155 137 E HN 0.430 nan 8.360 nan 0.000 0.402 138 Y N 1.268 121.581 120.300 0.022 0.000 2.512 138 Y HA 0.304 4.856 4.550 0.003 0.000 0.348 138 Y C -0.632 175.287 175.900 0.031 0.000 0.990 138 Y CA -1.059 57.055 58.100 0.023 0.000 1.033 138 Y CB 2.040 40.512 38.460 0.020 0.000 1.259 138 Y HN 0.395 nan 8.280 nan 0.000 0.461 139 Q N 2.106 122.014 119.800 0.181 0.000 2.282 139 Q HA 0.669 5.011 4.340 0.003 0.000 0.260 139 Q C -1.635 174.443 176.000 0.131 0.000 0.964 139 Q CA -0.634 55.248 55.803 0.132 0.000 0.880 139 Q CB 2.475 31.266 28.738 0.089 0.000 1.286 139 Q HN 0.539 nan 8.270 nan 0.000 0.445 140 L N 2.365 123.659 121.223 0.119 0.000 2.386 140 L HA 0.671 5.013 4.340 0.003 0.000 0.271 140 L C -1.958 174.980 176.870 0.112 0.000 0.993 140 L CA -0.860 54.041 54.840 0.103 0.000 0.819 140 L CB 1.952 44.064 42.059 0.088 0.000 1.294 140 L HN 0.663 nan 8.230 nan 0.000 0.414 141 L N 5.221 126.508 121.223 0.107 0.000 2.356 141 L HA 0.706 5.048 4.340 0.003 0.000 0.277 141 L C -1.735 175.208 176.870 0.122 0.000 0.996 141 L CA -0.178 54.734 54.840 0.121 0.000 0.822 141 L CB 1.586 43.711 42.059 0.111 0.000 1.256 141 L HN 0.527 nan 8.230 nan 0.000 0.413 142 L N 4.902 126.205 121.223 0.132 0.000 2.333 142 L HA 0.594 4.936 4.340 0.003 0.000 0.280 142 L C -0.506 176.442 176.870 0.129 0.000 1.004 142 L CA -0.197 54.711 54.840 0.114 0.000 0.820 142 L CB 1.821 43.923 42.059 0.073 0.000 1.247 142 L HN 0.559 nan 8.230 nan 0.000 0.416 143 E N 4.462 124.751 120.200 0.149 0.000 2.216 143 E HA 0.499 4.851 4.350 0.003 0.000 0.260 143 E C -1.236 175.492 176.600 0.213 0.000 0.880 143 E CA -0.477 56.042 56.400 0.199 0.000 0.765 143 E CB 2.314 32.161 29.700 0.245 0.000 1.174 143 E HN 0.425 nan 8.360 nan 0.000 0.417 144 L N 4.686 125.992 121.223 0.138 0.000 2.282 144 L HA 0.508 4.850 4.340 0.003 0.000 0.288 144 L C -0.938 176.038 176.870 0.177 0.000 1.033 144 L CA -0.800 54.071 54.840 0.053 0.000 0.807 144 L CB 0.272 42.305 42.059 -0.043 0.000 1.209 144 L HN 0.585 nan 8.230 nan 0.000 0.423 145 Y N 1.650 122.012 120.300 0.103 0.000 2.615 145 Y HA 0.602 5.153 4.550 0.003 0.000 0.341 145 Y C -0.602 175.421 175.900 0.204 0.000 1.089 145 Y CA -1.519 56.656 58.100 0.126 0.000 1.049 145 Y CB 0.886 39.412 38.460 0.110 0.000 1.296 145 Y HN 0.575 nan 8.280 nan 0.000 0.470 146 N N -0.159 118.753 118.700 0.354 0.000 2.681 146 N HA 0.112 4.854 4.740 0.003 0.000 0.311 146 N C 0.752 176.514 175.510 0.420 0.000 1.303 146 N CA -0.029 53.176 53.050 0.258 0.000 0.926 146 N CB 0.069 38.635 38.487 0.132 0.000 1.136 146 N HN 0.854 nan 8.380 nan 0.000 0.592 147 E N -0.698 119.683 120.200 0.302 0.000 2.338 147 E HA -0.139 4.213 4.350 0.003 0.000 0.197 147 E C -0.285 176.432 176.600 0.196 0.000 1.007 147 E CA 0.994 57.587 56.400 0.322 0.000 0.849 147 E CB -0.560 29.253 29.700 0.188 0.000 0.774 147 E HN 0.536 nan 8.360 nan 0.000 0.506 148 N N 1.029 119.824 118.700 0.158 0.000 2.235 148 N HA 0.121 4.863 4.740 0.003 0.000 0.209 148 N C -0.271 175.287 175.510 0.080 0.000 1.122 148 N CA 0.060 53.166 53.050 0.094 0.000 0.845 148 N CB 0.292 38.821 38.487 0.069 0.000 1.004 148 N HN 0.160 nan 8.380 nan 0.000 0.499 149 R N -0.869 119.713 120.500 0.137 0.000 3.875 149 R HA -0.174 4.168 4.340 0.003 0.000 0.321 149 R C -0.199 176.124 176.300 0.038 0.000 1.196 149 R CA 0.792 56.918 56.100 0.045 0.000 0.868 149 R CB -2.192 28.050 30.300 -0.096 0.000 1.333 149 R HN 0.217 nan 8.270 nan 0.000 0.522 150 A N 0.719 123.613 122.820 0.124 0.000 2.328 150 A HA 0.442 4.764 4.320 0.003 0.000 0.284 150 A C 0.499 178.174 177.584 0.152 0.000 1.160 150 A CA -0.132 51.964 52.037 0.099 0.000 0.818 150 A CB 0.670 19.721 19.000 0.085 0.000 1.087 150 A HN 0.144 nan 8.150 nan 0.000 0.504 151 T N 2.817 117.440 114.554 0.115 0.000 2.829 151 T HA 0.208 4.560 4.350 0.003 0.000 0.293 151 T C 1.392 176.161 174.700 0.114 0.000 0.970 151 T CA -0.064 62.119 62.100 0.138 0.000 1.168 151 T CB 0.602 69.535 68.868 0.108 0.000 0.911 151 T HN 0.410 nan 8.240 nan 0.000 0.535 152 V N 2.225 122.207 119.914 0.114 0.000 2.795 152 V HA 0.421 4.543 4.120 0.003 0.000 0.243 152 V C 0.959 177.065 176.094 0.021 0.000 1.069 152 V CA 0.959 63.291 62.300 0.054 0.000 1.089 152 V CB -0.146 31.701 31.823 0.040 0.000 0.756 152 V HN 1.011 nan 8.190 nan 0.000 0.471 153 A N -1.467 121.368 122.820 0.025 0.000 2.594 153 A HA 0.697 5.018 4.320 0.003 0.000 0.295 153 A C -1.573 176.045 177.584 0.056 0.000 1.071 153 A CA -0.299 51.715 52.037 -0.038 0.000 0.685 153 A CB 1.833 20.675 19.000 -0.262 0.000 1.285 153 A HN 0.190 nan 8.150 nan 0.000 0.405 154 c N 1.433 120.129 118.600 0.160 0.000 2.701 154 c HA 0.890 5.462 4.570 0.003 0.000 0.336 154 c C -0.428 173.888 174.090 0.376 0.000 1.123 154 c CA 0.588 57.053 56.329 0.227 0.000 1.326 154 c CB 0.363 43.002 42.510 0.216 0.000 1.833 154 c HN 1.994 nan 8.230 nan 0.000 0.473 155 A N 5.926 128.948 122.820 0.337 0.000 2.427 155 A HA 0.773 5.095 4.320 0.003 0.000 0.298 155 A C -0.915 176.840 177.584 0.286 0.000 1.036 155 A CA -0.470 51.817 52.037 0.416 0.000 0.701 155 A CB 1.017 20.339 19.000 0.537 0.000 1.250 155 A HN 1.039 nan 8.150 nan 0.000 0.412 156 N N 1.559 120.414 118.700 0.259 0.000 2.430 156 N HA 0.726 5.468 4.740 0.003 0.000 0.292 156 N C -0.529 175.104 175.510 0.205 0.000 1.051 156 N CA 0.022 53.189 53.050 0.195 0.000 0.917 156 N CB 2.170 40.744 38.487 0.144 0.000 1.164 156 N HN 0.825 nan 8.380 nan 0.000 0.484 157 A N 1.125 124.052 122.820 0.178 0.000 2.469 157 A HA 0.730 5.052 4.320 0.003 0.000 0.299 157 A C -0.749 176.917 177.584 0.138 0.000 1.098 157 A CA -0.639 51.508 52.037 0.184 0.000 0.737 157 A CB 1.500 20.622 19.000 0.203 0.000 1.312 157 A HN 0.618 nan 8.150 nan 0.000 0.414 158 T N 0.918 115.548 114.554 0.127 0.000 2.824 158 T HA 0.575 4.926 4.350 0.003 0.000 0.282 158 T C -0.916 173.860 174.700 0.127 0.000 0.993 158 T CA -0.298 61.870 62.100 0.113 0.000 0.967 158 T CB 1.318 70.233 68.868 0.078 0.000 0.960 158 T HN 0.548 nan 8.240 nan 0.000 0.441 159 V N 3.508 123.518 119.914 0.161 0.000 2.409 159 V HA 0.535 4.656 4.120 0.003 0.000 0.291 159 V C -0.064 176.162 176.094 0.219 0.000 1.020 159 V CA -0.687 61.720 62.300 0.178 0.000 0.848 159 V CB 1.902 33.826 31.823 0.168 0.000 0.990 159 V HN 0.987 nan 8.190 nan 0.000 0.430 160 T N 3.191 117.836 114.554 0.151 0.000 2.791 160 T HA 0.360 4.712 4.350 0.003 0.000 0.288 160 T C -0.184 174.590 174.700 0.124 0.000 0.999 160 T CA -0.310 61.863 62.100 0.121 0.000 0.952 160 T CB 1.407 70.314 68.868 0.066 0.000 0.938 160 T HN 0.621 nan 8.240 nan 0.000 0.444 161 S N 3.009 118.802 115.700 0.155 0.000 2.433 161 S HA 0.723 5.195 4.470 0.003 0.000 0.310 161 S C 0.056 174.705 174.600 0.080 0.000 1.097 161 S CA -0.578 57.698 58.200 0.127 0.000 1.103 161 S CB 0.243 63.555 63.200 0.187 0.000 0.992 161 S HN 0.830 nan 8.310 nan 0.000 0.469 162 S N 0.000 115.734 115.700 0.056 0.000 2.498 162 S HA 0.000 4.472 4.470 0.003 0.000 0.327 162 S CA 0.000 58.222 58.200 0.037 0.000 1.107 162 S CB 0.000 63.218 63.200 0.030 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517