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 3dy4_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.006 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 T N 3.434 117.986 114.554 -0.004 0.000 2.906 2 T HA 0.705 5.055 4.350 -0.000 0.000 0.302 2 T C -0.352 174.359 174.700 0.018 0.000 1.002 2 T CA -0.642 61.459 62.100 0.003 0.000 0.988 2 T CB 0.151 69.013 68.868 -0.010 0.000 0.972 2 T HN 0.655 nan 8.240 nan 0.000 0.447 3 I N 1.320 121.909 120.570 0.032 0.000 2.647 3 I HA 0.949 5.119 4.170 -0.000 0.000 0.295 3 I C -0.531 175.621 176.117 0.058 0.000 1.078 3 I CA -1.385 59.944 61.300 0.049 0.000 1.048 3 I CB 2.033 40.069 38.000 0.060 0.000 1.239 3 I HN 0.420 nan 8.210 nan 0.000 0.421 4 V N 1.398 121.355 119.914 0.072 0.000 3.160 4 V HA 1.067 5.187 4.120 -0.000 0.000 0.310 4 V C -0.289 175.863 176.094 0.097 0.000 1.181 4 V CA -0.381 61.972 62.300 0.087 0.000 1.047 4 V CB 1.556 33.442 31.823 0.104 0.000 1.068 4 V HN 1.158 nan 8.190 nan 0.000 0.441 5 G N -0.069 108.797 108.800 0.110 0.000 2.731 5 G HA2 0.666 4.626 3.960 -0.000 0.000 0.298 5 G HA3 0.666 4.626 3.960 -0.000 0.000 0.298 5 G C -1.803 173.192 174.900 0.159 0.000 1.424 5 G CA -0.621 44.547 45.100 0.113 0.000 1.029 5 G HN 1.182 nan 8.290 nan 0.000 0.518 6 V N 2.643 122.672 119.914 0.192 0.000 2.668 6 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 6 V C -0.498 175.784 176.094 0.313 0.000 1.071 6 V CA -1.135 61.339 62.300 0.290 0.000 0.894 6 V CB 2.076 34.085 31.823 0.310 0.000 1.008 6 V HN 0.660 nan 8.190 nan 0.000 0.425 7 K N 4.269 124.889 120.400 0.368 0.000 2.174 7 K HA 0.617 4.937 4.320 -0.000 0.000 0.275 7 K C -0.775 176.054 176.600 0.382 0.000 1.015 7 K CA -0.114 56.349 56.287 0.293 0.000 0.933 7 K CB 1.729 34.434 32.500 0.342 0.000 1.025 7 K HN 0.620 nan 8.250 nan 0.000 0.463 8 F N -0.507 119.529 119.950 0.143 0.000 2.620 8 F HA 0.280 4.807 4.527 -0.000 0.000 0.320 8 F C 0.252 176.076 175.800 0.041 0.000 1.069 8 F CA -1.686 56.356 58.000 0.070 0.000 0.953 8 F CB 0.162 39.179 39.000 0.029 0.000 1.322 8 F HN 0.465 nan 8.300 nan 0.000 0.479 9 N N 0.192 119.025 118.700 0.221 0.000 2.513 9 N HA -0.079 4.661 4.740 -0.000 0.000 0.296 9 N C -2.459 173.034 175.510 -0.028 0.000 1.164 9 N CA -0.600 52.501 53.050 0.085 0.000 1.156 9 N CB -1.411 37.142 38.487 0.111 0.000 1.389 9 N HN 0.462 nan 8.380 nan 0.000 0.521 10 P HA 0.021 nan 4.420 nan 0.000 0.218 10 P C 0.590 177.944 177.300 0.089 0.000 1.473 10 P CA 0.441 63.587 63.100 0.077 0.000 0.957 10 P CB -0.321 31.418 31.700 0.066 0.000 1.772 11 G N -1.041 107.027 108.800 -1.220 0.000 3.212 11 G HA2 0.643 4.603 3.960 -0.000 0.000 0.188 11 G HA3 0.643 4.603 3.960 -0.000 0.000 0.188 11 G C -1.269 172.971 174.900 -1.098 0.000 1.254 11 G CA -0.454 43.964 45.100 -1.137 0.000 0.957 11 G HN 0.193 nan 8.290 nan 0.000 0.596 12 V N -1.411 118.224 119.914 -0.465 0.000 3.048 12 V HA 0.717 4.837 4.120 -0.000 0.000 0.303 12 V C -1.466 174.751 176.094 0.206 0.000 1.214 12 V CA -0.636 61.633 62.300 -0.052 0.000 0.984 12 V CB 1.922 33.711 31.823 -0.056 0.000 1.054 12 V HN 1.151 nan 8.190 nan 0.000 0.430 13 V N 7.201 127.256 119.914 0.235 0.000 2.789 13 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 13 V C -0.944 175.216 176.094 0.110 0.000 1.073 13 V CA -0.355 62.040 62.300 0.158 0.000 0.921 13 V CB 1.876 33.782 31.823 0.138 0.000 1.009 13 V HN 1.068 nan 8.190 nan 0.000 0.426 14 I N 4.136 124.749 120.570 0.070 0.000 2.582 14 I HA 1.033 5.202 4.170 -0.000 0.000 0.292 14 I C -0.444 175.708 176.117 0.058 0.000 1.066 14 I CA -0.625 60.725 61.300 0.083 0.000 1.053 14 I CB 1.899 39.966 38.000 0.112 0.000 1.241 14 I HN 0.862 nan 8.210 nan 0.000 0.421 15 A N 4.088 126.947 122.820 0.066 0.000 2.527 15 A HA 1.053 5.373 4.320 -0.000 0.000 0.293 15 A C -0.928 176.693 177.584 0.061 0.000 1.117 15 A CA -0.298 51.772 52.037 0.055 0.000 0.723 15 A CB 1.841 20.871 19.000 0.051 0.000 1.313 15 A HN 1.596 nan 8.150 nan 0.000 0.411 16 A N 0.394 123.244 122.820 0.050 0.000 2.601 16 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 16 A C -1.155 176.437 177.584 0.013 0.000 1.075 16 A CA -0.123 51.935 52.037 0.036 0.000 0.671 16 A CB 0.812 19.837 19.000 0.042 0.000 1.277 16 A HN 1.134 nan 8.150 nan 0.000 0.417 17 D N -0.521 119.874 120.400 -0.008 0.000 2.433 17 D HA 0.379 5.019 4.640 -0.000 0.000 0.255 17 D C 0.667 176.954 176.300 -0.022 0.000 1.226 17 D CA 0.591 54.567 54.000 -0.040 0.000 1.015 17 D CB 0.918 41.677 40.800 -0.068 0.000 1.091 17 D HN 0.739 nan 8.370 nan 0.000 0.527 18 T N -3.689 110.844 114.554 -0.035 0.000 3.200 18 T HA 0.171 4.521 4.350 -0.000 0.000 0.284 18 T C 0.608 175.299 174.700 -0.014 0.000 1.009 18 T CA -0.715 61.376 62.100 -0.015 0.000 0.907 18 T CB -0.014 68.846 68.868 -0.014 0.000 1.120 18 T HN 0.455 nan 8.240 nan 0.000 0.534 19 R N 1.268 121.755 120.500 -0.022 0.000 2.312 19 R HA 0.590 4.930 4.340 -0.000 0.000 0.311 19 R C -0.891 175.409 176.300 -0.000 0.000 1.004 19 R CA -0.285 55.806 56.100 -0.016 0.000 0.902 19 R CB 1.005 31.287 30.300 -0.030 0.000 1.073 19 R HN 0.192 nan 8.270 nan 0.000 0.457 20 S N 2.665 118.369 115.700 0.007 0.000 2.478 20 S HA 0.427 4.897 4.470 -0.000 0.000 0.312 20 S C -0.889 173.718 174.600 0.013 0.000 1.094 20 S CA -0.497 57.712 58.200 0.016 0.000 1.081 20 S CB 1.246 64.460 63.200 0.023 0.000 1.007 20 S HN 0.716 nan 8.310 nan 0.000 0.475 21 T N 2.321 116.883 114.554 0.013 0.000 2.893 21 T HA 0.601 4.951 4.350 -0.000 0.000 0.291 21 T C -1.157 173.551 174.700 0.013 0.000 1.028 21 T CA -0.880 61.227 62.100 0.011 0.000 0.995 21 T CB 1.528 70.400 68.868 0.008 0.000 1.051 21 T HN 0.609 nan 8.240 nan 0.000 0.470 22 Q N 1.760 121.568 119.800 0.012 0.000 2.401 22 Q HA 0.539 4.879 4.340 -0.000 0.000 0.260 22 Q C 0.835 176.842 176.000 0.011 0.000 1.034 22 Q CA -0.607 55.204 55.803 0.012 0.000 0.737 22 Q CB 1.475 30.220 28.738 0.012 0.000 1.227 22 Q HN 1.330 nan 8.270 nan 0.000 0.488 23 G N 3.996 112.803 108.800 0.011 0.000 2.556 23 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.283 23 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.283 23 G C -1.722 173.184 174.900 0.009 0.000 1.177 23 G CA 0.019 45.125 45.100 0.010 0.000 0.978 23 G HN 0.586 nan 8.290 nan 0.000 0.554 24 P HA 0.381 nan 4.420 nan 0.000 0.262 24 P C 0.174 177.480 177.300 0.009 0.000 1.304 24 P CA 0.121 63.227 63.100 0.009 0.000 0.859 24 P CB 0.193 31.899 31.700 0.010 0.000 1.310 25 I N 0.210 120.785 120.570 0.009 0.000 2.385 25 I HA 0.099 4.269 4.170 -0.000 0.000 0.294 25 I C 0.353 176.475 176.117 0.009 0.000 0.988 25 I CA -0.883 60.422 61.300 0.008 0.000 1.265 25 I CB 1.992 39.997 38.000 0.008 0.000 1.388 25 I HN -0.337 nan 8.210 nan 0.000 0.480 26 V N 6.900 126.819 119.914 0.008 0.000 2.356 26 V HA 0.245 4.365 4.120 -0.000 0.000 0.258 26 V C 1.102 177.202 176.094 0.009 0.000 1.065 26 V CA 0.082 62.386 62.300 0.008 0.000 0.935 26 V CB 0.268 32.094 31.823 0.006 0.000 1.061 26 V HN 1.011 nan 8.190 nan 0.000 0.484 27 A N 3.787 126.613 122.820 0.011 0.000 1.854 27 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 27 A C 1.065 178.657 177.584 0.013 0.000 1.192 27 A CA 1.125 53.169 52.037 0.012 0.000 0.611 27 A CB -0.045 18.963 19.000 0.014 0.000 0.832 27 A HN 0.685 nan 8.150 nan 0.000 0.442 28 D N -1.370 119.038 120.400 0.014 0.000 2.492 28 D HA 0.394 5.034 4.640 -0.000 0.000 0.248 28 D C 0.266 176.572 176.300 0.011 0.000 1.101 28 D CA -0.369 53.640 54.000 0.015 0.000 0.840 28 D CB 1.325 42.137 40.800 0.021 0.000 1.209 28 D HN 0.129 nan 8.370 nan 0.000 0.524 29 K N 1.929 122.334 120.400 0.009 0.000 2.418 29 K HA 0.077 4.397 4.320 -0.000 0.000 0.195 29 K C 0.548 177.148 176.600 -0.000 0.000 1.035 29 K CA 0.236 56.525 56.287 0.003 0.000 1.003 29 K CB 0.302 32.804 32.500 0.005 0.000 0.793 29 K HN 0.327 nan 8.250 nan 0.000 0.494 30 N N 0.975 119.680 118.700 0.007 0.000 2.639 30 N HA 0.049 4.789 4.740 -0.000 0.000 0.265 30 N C -0.694 174.829 175.510 0.021 0.000 1.689 30 N CA -0.436 52.619 53.050 0.009 0.000 0.813 30 N CB 0.408 38.901 38.487 0.009 0.000 1.353 30 N HN 0.131 nan 8.380 nan 0.000 0.510 31 C N -0.063 119.250 119.300 0.023 0.000 2.470 31 C HA 0.895 5.355 4.460 -0.000 0.000 0.350 31 C C 0.927 175.941 174.990 0.039 0.000 1.341 31 C CA -0.519 58.520 59.018 0.036 0.000 2.440 31 C CB 0.375 28.138 27.740 0.038 0.000 2.295 31 C HN 0.459 nan 8.230 nan 0.000 0.645 32 A N 1.050 123.898 122.820 0.047 0.000 2.287 32 A HA 0.581 4.901 4.320 -0.000 0.000 0.317 32 A C 0.491 178.043 177.584 -0.054 0.000 1.220 32 A CA -0.631 51.431 52.037 0.042 0.000 0.835 32 A CB 0.334 19.395 19.000 0.101 0.000 1.180 32 A HN 0.948 nan 8.150 nan 0.000 0.500 33 K N 1.570 121.928 120.400 -0.070 0.000 2.374 33 K HA 0.183 4.503 4.320 -0.000 0.000 0.196 33 K C -0.666 175.730 176.600 -0.340 0.000 1.023 33 K CA -0.026 56.171 56.287 -0.150 0.000 1.103 33 K CB 0.156 32.655 32.500 -0.001 0.000 0.848 33 K HN 0.441 nan 8.250 nan 0.000 0.528 34 L N 2.480 123.556 121.223 -0.245 0.000 2.255 34 L HA 0.192 4.532 4.340 -0.000 0.000 0.289 34 L C -0.317 176.416 176.870 -0.228 0.000 1.046 34 L CA -0.235 54.560 54.840 -0.075 0.000 0.816 34 L CB 0.316 42.528 42.059 0.255 0.000 1.197 34 L HN 0.121 nan 8.230 nan 0.000 0.427 35 H N 3.201 122.321 119.070 0.082 0.000 2.492 35 H HA 0.423 4.978 4.556 -0.000 0.000 0.345 35 H C -0.342 174.748 175.328 -0.396 0.000 1.136 35 H CA -0.748 55.222 56.048 -0.130 0.000 1.202 35 H CB 1.983 31.682 29.762 -0.106 0.000 1.524 35 H HN 0.415 nan 8.280 nan 0.000 0.506 36 R N 2.516 122.598 120.500 -0.696 0.000 2.229 36 R HA 0.242 4.582 4.340 -0.000 0.000 0.328 36 R C 0.160 176.108 176.300 -0.586 0.000 1.009 36 R CA -0.294 55.071 56.100 -1.225 0.000 0.864 36 R CB 0.419 29.727 30.300 -1.652 0.000 1.085 36 R HN 0.580 nan 8.270 nan 0.000 0.453 37 I N 1.778 122.081 120.570 -0.445 0.000 2.867 37 I HA 0.001 4.171 4.170 -0.000 0.000 0.265 37 I C 0.400 176.387 176.117 -0.217 0.000 1.162 37 I CA 0.576 61.729 61.300 -0.245 0.000 1.471 37 I CB 0.463 38.376 38.000 -0.145 0.000 1.123 37 I HN 0.698 nan 8.210 nan 0.000 0.440 38 S N -1.791 113.763 115.700 -0.243 0.000 2.615 38 S HA 0.410 4.880 4.470 -0.000 0.000 0.269 38 S C -2.375 172.153 174.600 -0.120 0.000 1.161 38 S CA -1.090 57.029 58.200 -0.136 0.000 0.817 38 S CB 1.183 64.356 63.200 -0.046 0.000 1.131 38 S HN -0.289 nan 8.310 nan 0.000 0.467 39 P HA -0.107 nan 4.420 nan 0.000 0.217 39 P C 0.331 177.800 177.300 0.282 0.000 1.158 39 P CA 1.721 64.891 63.100 0.117 0.000 0.887 39 P CB -0.014 31.746 31.700 0.100 0.000 0.792 40 K N -1.518 119.006 120.400 0.208 0.000 2.514 40 K HA 0.298 4.618 4.320 -0.000 0.000 0.207 40 K C -0.068 176.700 176.600 0.280 0.000 1.035 40 K CA -0.091 56.359 56.287 0.272 0.000 1.113 40 K CB 0.352 32.954 32.500 0.171 0.000 0.846 40 K HN 0.152 nan 8.250 nan 0.000 0.491 41 I N 1.119 121.828 120.570 0.233 0.000 2.493 41 I HA 0.276 4.446 4.170 -0.000 0.000 0.279 41 I C -1.081 175.094 176.117 0.096 0.000 1.045 41 I CA -0.769 60.635 61.300 0.174 0.000 1.106 41 I CB 0.733 38.772 38.000 0.065 0.000 1.216 41 I HN -0.003 nan 8.210 nan 0.000 0.459 42 W N 5.485 126.803 121.300 0.030 0.000 2.578 42 W HA 0.735 5.395 4.660 -0.000 0.000 0.364 42 W C -0.072 176.474 176.519 0.046 0.000 1.144 42 W CA -0.683 56.674 57.345 0.020 0.000 1.242 42 W CB 1.389 30.851 29.460 0.003 0.000 1.382 42 W HN 0.439 nan 8.180 nan 0.000 0.625 43 C N 1.340 120.796 119.300 0.261 0.000 2.891 43 C HA 0.873 5.333 4.460 -0.000 0.000 0.342 43 C C -0.767 174.358 174.990 0.224 0.000 1.126 43 C CA -0.703 58.436 59.018 0.201 0.000 1.322 43 C CB 0.006 27.823 27.740 0.128 0.000 1.763 43 C HN 0.912 nan 8.230 nan 0.000 0.491 44 A N 3.291 126.222 122.820 0.185 0.000 2.305 44 A HA 0.902 5.222 4.320 -0.000 0.000 0.322 44 A C 0.225 177.918 177.584 0.181 0.000 1.187 44 A CA 0.286 52.418 52.037 0.158 0.000 0.825 44 A CB 0.854 19.925 19.000 0.117 0.000 1.164 44 A HN 2.034 nan 8.150 nan 0.000 0.498 45 G N -0.054 108.879 108.800 0.222 0.000 2.482 45 G HA2 0.775 4.735 3.960 -0.000 0.000 0.317 45 G HA3 0.775 4.735 3.960 -0.000 0.000 0.317 45 G C -0.583 174.413 174.900 0.160 0.000 1.241 45 G CA 0.069 45.292 45.100 0.205 0.000 0.967 45 G HN 1.544 nan 8.290 nan 0.000 0.482 46 A N -0.122 122.789 122.820 0.152 0.000 2.515 46 A HA 1.065 5.385 4.320 -0.000 0.000 0.296 46 A C 0.462 178.179 177.584 0.221 0.000 1.094 46 A CA 0.350 52.470 52.037 0.138 0.000 0.718 46 A CB 1.448 20.499 19.000 0.085 0.000 1.307 46 A HN 2.636 nan 8.150 nan 0.000 0.408 47 G N -0.555 108.350 108.800 0.174 0.000 2.443 47 G HA2 0.122 4.082 3.960 -0.000 0.000 0.209 47 G HA3 0.122 4.082 3.960 -0.000 0.000 0.209 47 G C -0.077 174.902 174.900 0.131 0.000 1.176 47 G CA -0.103 45.143 45.100 0.242 0.000 1.074 47 G HN 1.513 nan 8.290 nan 0.000 0.577 48 T N 2.281 116.899 114.554 0.107 0.000 2.775 48 T HA 0.488 4.838 4.350 -0.000 0.000 0.281 48 T C 1.774 176.494 174.700 0.034 0.000 0.908 48 T CA 1.124 63.255 62.100 0.053 0.000 1.123 48 T CB 0.859 69.744 68.868 0.027 0.000 0.879 48 T HN 1.649 nan 8.240 nan 0.000 0.547 49 A N 4.157 127.003 122.820 0.042 0.000 1.915 49 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 49 A C 2.580 180.170 177.584 0.010 0.000 1.198 49 A CA 2.161 54.225 52.037 0.045 0.000 0.647 49 A CB -1.094 17.938 19.000 0.052 0.000 0.825 49 A HN 0.899 nan 8.150 nan 0.000 0.456 50 A N -0.614 122.205 122.820 -0.003 0.000 1.940 50 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 50 A C 1.798 179.346 177.584 -0.061 0.000 1.176 50 A CA 2.025 54.045 52.037 -0.027 0.000 0.631 50 A CB -0.594 18.393 19.000 -0.022 0.000 0.814 50 A HN 0.497 nan 8.150 nan 0.000 0.446 51 D N -0.544 119.821 120.400 -0.057 0.000 2.117 51 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 51 D C 2.368 178.594 176.300 -0.122 0.000 0.982 51 D CA 2.060 56.007 54.000 -0.088 0.000 0.828 51 D CB -0.587 40.169 40.800 -0.075 0.000 0.967 51 D HN 0.624 nan 8.370 nan 0.000 0.464 52 T N -1.346 113.143 114.554 -0.109 0.000 2.915 52 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 52 T C 1.829 176.295 174.700 -0.391 0.000 1.071 52 T CA 1.214 63.208 62.100 -0.177 0.000 1.132 52 T CB 0.050 68.884 68.868 -0.057 0.000 0.878 52 T HN -0.066 nan 8.240 nan 0.000 0.479 53 E N 2.079 122.090 120.200 -0.315 0.000 2.028 53 E HA 0.189 4.539 4.350 -0.000 0.000 0.190 53 E C 2.400 178.848 176.600 -0.253 0.000 0.984 53 E CA 1.316 57.508 56.400 -0.348 0.000 0.800 53 E CB -0.922 28.697 29.700 -0.135 0.000 0.758 53 E HN 0.535 nan 8.360 nan 0.000 0.448 54 A N 0.414 123.127 122.820 -0.179 0.000 1.865 54 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 54 A C 2.559 180.028 177.584 -0.192 0.000 1.191 54 A CA 1.828 53.771 52.037 -0.155 0.000 0.623 54 A CB -1.152 17.774 19.000 -0.124 0.000 0.826 54 A HN 0.249 nan 8.150 nan 0.000 0.444 55 V N -0.662 119.128 119.914 -0.208 0.000 2.515 55 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 55 V C 2.632 178.581 176.094 -0.242 0.000 1.058 55 V CA 2.692 64.845 62.300 -0.245 0.000 1.064 55 V CB -0.653 31.056 31.823 -0.190 0.000 0.675 55 V HN 0.641 nan 8.190 nan 0.000 0.461 56 T N -0.579 113.825 114.554 -0.250 0.000 2.788 56 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 56 T C 1.773 176.350 174.700 -0.205 0.000 1.044 56 T CA 1.903 63.859 62.100 -0.240 0.000 1.139 56 T CB -0.084 68.571 68.868 -0.356 0.000 0.867 56 T HN 0.633 nan 8.240 nan 0.000 0.454 57 Q N -0.191 119.490 119.800 -0.198 0.000 2.212 57 Q HA 0.103 4.443 4.340 -0.000 0.000 0.199 57 Q C 2.232 178.142 176.000 -0.151 0.000 0.950 57 Q CA 0.538 56.246 55.803 -0.158 0.000 0.863 57 Q CB -0.165 28.493 28.738 -0.133 0.000 0.944 57 Q HN 0.327 nan 8.270 nan 0.000 0.465 58 L N 0.742 121.858 121.223 -0.180 0.000 1.994 58 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 58 L C 1.872 178.633 176.870 -0.180 0.000 1.071 58 L CA 1.709 56.437 54.840 -0.187 0.000 0.745 58 L CB -0.376 41.520 42.059 -0.272 0.000 0.892 58 L HN 0.100 nan 8.230 nan 0.000 0.431 59 I N 0.302 120.748 120.570 -0.206 0.000 2.315 59 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 59 I C 2.553 178.591 176.117 -0.131 0.000 1.117 59 I CA 1.341 62.540 61.300 -0.169 0.000 1.404 59 I CB -1.543 36.355 38.000 -0.170 0.000 1.071 59 I HN 0.337 nan 8.210 nan 0.000 0.419 60 G N -0.807 107.912 108.800 -0.136 0.000 2.476 60 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 60 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 60 G C 1.855 176.698 174.900 -0.094 0.000 1.164 60 G CA 1.272 46.298 45.100 -0.123 0.000 0.768 60 G HN 0.439 nan 8.290 nan 0.000 0.560 61 S N 0.798 116.444 115.700 -0.090 0.000 2.359 61 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 61 S C 2.326 176.899 174.600 -0.044 0.000 1.035 61 S CA 1.755 59.917 58.200 -0.064 0.000 1.018 61 S CB -0.419 62.742 63.200 -0.065 0.000 0.876 61 S HN 0.412 nan 8.310 nan 0.000 0.448 62 N N 1.306 119.972 118.700 -0.056 0.000 2.244 62 N HA 0.010 4.750 4.740 -0.000 0.000 0.183 62 N C 1.757 177.262 175.510 -0.009 0.000 1.016 62 N CA 1.032 54.061 53.050 -0.036 0.000 0.866 62 N CB -0.399 38.051 38.487 -0.061 0.000 0.980 62 N HN 0.412 nan 8.380 nan 0.000 0.430 63 I N 1.478 122.028 120.570 -0.034 0.000 2.315 63 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 63 I C 2.379 178.525 176.117 0.048 0.000 1.117 63 I CA 0.878 62.173 61.300 -0.008 0.000 1.404 63 I CB -0.651 37.321 38.000 -0.047 0.000 1.071 63 I HN 0.268 nan 8.210 nan 0.000 0.419 64 E N 1.358 121.566 120.200 0.014 0.000 2.031 64 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 64 E C 2.447 179.076 176.600 0.048 0.000 0.994 64 E CA 1.277 57.689 56.400 0.021 0.000 0.800 64 E CB -0.061 29.635 29.700 -0.006 0.000 0.752 64 E HN 0.387 nan 8.360 nan 0.000 0.447 65 L N 0.565 121.817 121.223 0.048 0.000 2.012 65 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 65 L C 2.947 179.882 176.870 0.108 0.000 1.073 65 L CA 1.656 56.536 54.840 0.067 0.000 0.748 65 L CB -0.900 41.189 42.059 0.050 0.000 0.891 65 L HN 0.421 nan 8.230 nan 0.000 0.431 66 H N -0.474 118.602 119.070 0.010 0.000 2.352 66 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 66 H C 2.482 177.850 175.328 0.067 0.000 1.097 66 H CA 1.953 58.008 56.048 0.011 0.000 1.311 66 H CB 0.222 29.963 29.762 -0.035 0.000 1.377 66 H HN 0.287 nan 8.280 nan 0.000 0.504 67 S N -0.049 115.725 115.700 0.123 0.000 2.353 67 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 67 S C 2.297 176.910 174.600 0.021 0.000 1.035 67 S CA 1.279 59.519 58.200 0.067 0.000 1.025 67 S CB -0.326 62.919 63.200 0.076 0.000 0.902 67 S HN 0.282 nan 8.310 nan 0.000 0.440 68 L N 0.545 121.791 121.223 0.038 0.000 2.079 68 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 68 L C 2.220 179.103 176.870 0.021 0.000 1.081 68 L CA 1.800 56.655 54.840 0.025 0.000 0.752 68 L CB -1.584 40.495 42.059 0.033 0.000 0.896 68 L HN 0.533 nan 8.230 nan 0.000 0.433 69 Y N 0.463 120.704 120.300 -0.098 0.000 2.242 69 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 69 Y C 2.552 178.361 175.900 -0.151 0.000 1.137 69 Y CA 1.861 59.890 58.100 -0.118 0.000 1.181 69 Y CB -0.203 38.178 38.460 -0.132 0.000 0.989 69 Y HN 0.346 nan 8.280 nan 0.000 0.527 70 T N -3.939 110.637 114.554 0.037 0.000 3.060 70 T HA 0.129 4.479 4.350 -0.000 0.000 0.249 70 T C 0.821 175.499 174.700 -0.037 0.000 1.079 70 T CA 0.484 62.569 62.100 -0.026 0.000 1.013 70 T CB -0.494 68.275 68.868 -0.166 0.000 0.975 70 T HN 0.211 nan 8.240 nan 0.000 0.518 71 S N 0.972 116.651 115.700 -0.035 0.000 3.614 71 S HA -0.156 4.314 4.470 -0.000 0.000 0.360 71 S C 0.035 174.633 174.600 -0.002 0.000 1.023 71 S CA 0.439 58.626 58.200 -0.022 0.000 1.114 71 S CB -1.413 61.767 63.200 -0.033 0.000 0.907 71 S HN 0.775 nan 8.310 nan 0.000 0.470 72 R N 0.261 120.766 120.500 0.009 0.000 2.725 72 R HA 0.365 4.705 4.340 -0.000 0.000 0.277 72 R C -0.647 175.684 176.300 0.052 0.000 0.987 72 R CA -1.026 55.093 56.100 0.032 0.000 0.901 72 R CB 0.935 31.260 30.300 0.041 0.000 1.207 72 R HN 0.102 nan 8.270 nan 0.000 0.463 73 E N 2.499 122.732 120.200 0.055 0.000 2.413 73 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 73 E C -2.152 174.494 176.600 0.077 0.000 1.015 73 E CA -1.431 55.006 56.400 0.061 0.000 0.916 73 E CB 0.290 30.026 29.700 0.060 0.000 0.947 73 E HN 0.231 nan 8.360 nan 0.000 0.440 74 P HA 0.066 nan 4.420 nan 0.000 0.269 74 P C -0.322 177.009 177.300 0.051 0.000 1.209 74 P CA 0.339 63.482 63.100 0.071 0.000 0.776 74 P CB 0.604 32.332 31.700 0.046 0.000 0.876 75 R N 1.562 122.077 120.500 0.024 0.000 2.604 75 R HA 0.290 4.630 4.340 -0.000 0.000 0.287 75 R C 1.025 177.300 176.300 -0.043 0.000 0.970 75 R CA -0.871 55.224 56.100 -0.009 0.000 0.946 75 R CB 1.172 31.457 30.300 -0.025 0.000 1.127 75 R HN 0.172 nan 8.270 nan 0.000 0.473 76 V N 2.128 122.006 119.914 -0.061 0.000 2.343 76 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 76 V C 2.312 178.389 176.094 -0.027 0.000 1.051 76 V CA 2.032 64.332 62.300 0.001 0.000 1.036 76 V CB -0.498 31.366 31.823 0.070 0.000 0.654 76 V HN 0.767 nan 8.190 nan 0.000 0.451 77 V N -2.133 117.709 119.914 -0.121 0.000 2.568 77 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 77 V C 2.211 178.194 176.094 -0.185 0.000 1.072 77 V CA 2.237 64.425 62.300 -0.187 0.000 1.084 77 V CB -1.095 30.631 31.823 -0.161 0.000 0.676 77 V HN 0.470 nan 8.190 nan 0.000 0.469 78 S N 0.977 116.588 115.700 -0.148 0.000 2.357 78 S HA 0.085 4.555 4.470 -0.000 0.000 0.221 78 S C 2.331 176.836 174.600 -0.159 0.000 1.031 78 S CA 1.371 59.466 58.200 -0.175 0.000 0.982 78 S CB -0.577 62.495 63.200 -0.213 0.000 0.853 78 S HN 0.855 nan 8.310 nan 0.000 0.458 79 A N 1.274 124.023 122.820 -0.118 0.000 1.948 79 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 79 A C 2.126 179.647 177.584 -0.105 0.000 1.177 79 A CA 1.459 53.438 52.037 -0.097 0.000 0.636 79 A CB -0.710 18.260 19.000 -0.050 0.000 0.815 79 A HN 0.416 nan 8.150 nan 0.000 0.449 80 L N -0.994 120.148 121.223 -0.135 0.000 2.027 80 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 80 L C 2.540 179.299 176.870 -0.186 0.000 1.074 80 L CA 2.484 57.206 54.840 -0.196 0.000 0.745 80 L CB -0.470 41.336 42.059 -0.423 0.000 0.898 80 L HN 0.468 nan 8.230 nan 0.000 0.433 81 Q N -1.182 118.505 119.800 -0.189 0.000 2.123 81 Q HA -0.143 4.197 4.340 -0.000 0.000 0.199 81 Q C 2.105 178.042 176.000 -0.105 0.000 0.966 81 Q CA 1.794 57.504 55.803 -0.154 0.000 0.845 81 Q CB -0.088 28.556 28.738 -0.156 0.000 0.907 81 Q HN 0.518 nan 8.270 nan 0.000 0.439 82 M N -0.813 118.722 119.600 -0.108 0.000 2.132 82 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 82 M C 1.915 178.194 176.300 -0.036 0.000 1.065 82 M CA 1.195 56.449 55.300 -0.078 0.000 1.122 82 M CB -0.236 32.296 32.600 -0.112 0.000 1.365 82 M HN 0.224 nan 8.290 nan 0.000 0.411 83 L N 0.625 121.814 121.223 -0.057 0.000 1.994 83 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 83 L C 2.627 179.517 176.870 0.034 0.000 1.071 83 L CA 1.732 56.555 54.840 -0.028 0.000 0.745 83 L CB -0.726 41.300 42.059 -0.056 0.000 0.892 83 L HN 0.338 nan 8.230 nan 0.000 0.431 84 K N -0.152 120.248 120.400 -0.001 0.000 2.097 84 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 84 K C 1.933 178.585 176.600 0.088 0.000 1.049 84 K CA 1.502 57.806 56.287 0.028 0.000 0.933 84 K CB -0.334 32.147 32.500 -0.033 0.000 0.717 84 K HN 0.305 nan 8.250 nan 0.000 0.442 85 Q N -0.462 119.376 119.800 0.063 0.000 2.224 85 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 85 Q C 1.894 178.003 176.000 0.183 0.000 0.970 85 Q CA 1.544 57.408 55.803 0.101 0.000 0.865 85 Q CB -0.137 28.623 28.738 0.037 0.000 0.922 85 Q HN 0.590 nan 8.270 nan 0.000 0.445 86 H N 0.402 119.522 119.070 0.084 0.000 2.317 86 H HA 0.005 4.561 4.556 -0.000 0.000 0.304 86 H C 1.774 177.213 175.328 0.186 0.000 1.067 86 H CA 1.273 57.397 56.048 0.126 0.000 1.352 86 H CB -0.006 29.779 29.762 0.038 0.000 1.398 86 H HN 0.087 nan 8.280 nan 0.000 0.510 87 L N -0.760 120.569 121.223 0.176 0.000 2.079 87 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 87 L C 2.151 179.073 176.870 0.086 0.000 1.081 87 L CA 1.276 56.163 54.840 0.078 0.000 0.752 87 L CB -0.498 41.585 42.059 0.040 0.000 0.896 87 L HN 0.294 nan 8.230 nan 0.000 0.433 88 F N 0.984 120.935 119.950 0.003 0.000 2.186 88 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 88 F C 2.576 178.354 175.800 -0.036 0.000 1.090 88 F CA 1.476 59.471 58.000 -0.007 0.000 1.307 88 F CB -0.111 38.883 39.000 -0.011 0.000 1.019 88 F HN -0.114 nan 8.300 nan 0.000 0.489 89 K N -0.803 119.609 120.400 0.021 0.000 2.147 89 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 89 K C 0.877 177.248 176.600 -0.383 0.000 1.049 89 K CA 1.434 57.621 56.287 -0.166 0.000 0.936 89 K CB -0.372 32.043 32.500 -0.141 0.000 0.722 89 K HN 0.366 nan 8.250 nan 0.000 0.446 90 Y N 2.134 122.284 120.300 -0.250 0.000 2.596 90 Y HA 0.094 4.644 4.550 -0.000 0.000 0.316 90 Y C 0.104 175.845 175.900 -0.265 0.000 1.156 90 Y CA -0.655 57.324 58.100 -0.202 0.000 1.300 90 Y CB -0.005 38.334 38.460 -0.202 0.000 1.130 90 Y HN 0.076 nan 8.280 nan 0.000 0.518 94 H N 0.702 119.691 119.070 -0.135 0.000 2.559 94 H HA 0.210 4.766 4.556 -0.000 0.000 0.273 94 H C 0.825 176.101 175.328 -0.088 0.000 1.000 94 H CA 0.392 56.399 56.048 -0.069 0.000 1.195 94 H CB 0.528 30.294 29.762 0.005 0.000 1.368 94 H HN 0.260 nan 8.280 nan 0.000 0.592 95 I N 1.586 122.122 120.570 -0.057 0.000 2.310 95 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 95 I C 0.902 176.926 176.117 -0.156 0.000 1.073 95 I CA -0.335 60.895 61.300 -0.116 0.000 1.216 95 I CB 0.996 38.891 38.000 -0.176 0.000 1.415 95 I HN 0.017 nan 8.210 nan 0.000 0.480 96 G N 5.805 114.547 108.800 -0.098 0.000 2.819 96 G HA2 0.295 4.255 3.960 -0.000 0.000 0.272 96 G HA3 0.295 4.255 3.960 -0.000 0.000 0.272 96 G C 0.403 175.219 174.900 -0.139 0.000 0.701 96 G CA -0.152 44.896 45.100 -0.088 0.000 2.095 96 G HN 0.706 nan 8.290 nan 0.000 0.577 97 A N 1.551 124.163 122.820 -0.347 0.000 2.318 97 A HA 0.774 5.094 4.320 -0.000 0.000 0.324 97 A C -1.331 175.913 177.584 -0.566 0.000 1.170 97 A CA -0.700 51.166 52.037 -0.284 0.000 0.810 97 A CB 1.116 20.004 19.000 -0.186 0.000 1.198 97 A HN 0.450 nan 8.150 nan 0.000 0.484 98 Y N 2.270 122.539 120.300 -0.052 0.000 2.327 98 Y HA 0.570 5.120 4.550 -0.000 0.000 0.325 98 Y C -0.321 175.536 175.900 -0.072 0.000 0.999 98 Y CA -0.435 57.601 58.100 -0.106 0.000 1.195 98 Y CB 1.702 40.091 38.460 -0.118 0.000 1.132 98 Y HN 0.563 nan 8.280 nan 0.000 0.455 99 L N 4.257 125.489 121.223 0.014 0.000 2.354 99 L HA 0.641 4.981 4.340 -0.000 0.000 0.264 99 L C -0.964 175.939 176.870 0.054 0.000 1.008 99 L CA -1.153 53.714 54.840 0.046 0.000 0.819 99 L CB 2.378 44.456 42.059 0.032 0.000 1.339 99 L HN 0.409 nan 8.230 nan 0.000 0.420 100 I N 3.034 123.655 120.570 0.085 0.000 2.359 100 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 100 I C -0.333 175.858 176.117 0.124 0.000 1.018 100 I CA -0.401 60.956 61.300 0.096 0.000 1.173 100 I CB 1.737 39.790 38.000 0.089 0.000 1.326 100 I HN 0.239 nan 8.210 nan 0.000 0.462 101 V N 7.019 127.023 119.914 0.149 0.000 2.398 101 V HA 0.913 5.033 4.120 -0.000 0.000 0.286 101 V C -0.144 176.057 176.094 0.179 0.000 1.026 101 V CA -0.074 62.328 62.300 0.169 0.000 0.868 101 V CB 1.436 33.358 31.823 0.166 0.000 0.982 101 V HN 0.867 nan 8.190 nan 0.000 0.443 102 A N 4.554 127.470 122.820 0.160 0.000 2.532 102 A HA 1.090 5.410 4.320 -0.000 0.000 0.290 102 A C -0.048 177.634 177.584 0.163 0.000 1.143 102 A CA -0.164 51.945 52.037 0.121 0.000 0.728 102 A CB 1.920 20.972 19.000 0.087 0.000 1.317 102 A HN 2.166 nan 8.150 nan 0.000 0.414 103 G N -1.697 107.186 108.800 0.139 0.000 2.320 103 G HA2 0.627 4.587 3.960 -0.000 0.000 0.297 103 G HA3 0.627 4.587 3.960 -0.000 0.000 0.297 103 G C -1.176 173.819 174.900 0.158 0.000 1.344 103 G CA 0.271 45.471 45.100 0.167 0.000 0.851 103 G HN 2.114 nan 8.290 nan 0.000 0.567 104 V N -1.668 118.333 119.914 0.146 0.000 2.735 104 V HA 0.968 5.088 4.120 -0.000 0.000 0.310 104 V C 0.021 176.200 176.094 0.143 0.000 1.061 104 V CA 0.360 62.734 62.300 0.124 0.000 0.913 104 V CB 1.720 33.575 31.823 0.053 0.000 1.005 104 V HN 1.302 nan 8.190 nan 0.000 0.428 105 D N 0.985 121.479 120.400 0.157 0.000 2.519 105 D HA 0.043 4.683 4.640 -0.000 0.000 0.114 105 D C 1.381 177.750 176.300 0.115 0.000 1.463 105 D CA 1.352 55.429 54.000 0.128 0.000 1.454 105 D CB -0.617 40.255 40.800 0.121 0.000 2.156 105 D HN 1.290 nan 8.370 nan 0.000 0.210 106 T N -1.761 112.876 114.554 0.139 0.000 7.416 106 T HA 0.043 4.393 4.350 -0.000 0.000 0.282 106 T C 1.234 176.017 174.700 0.138 0.000 1.069 106 T CA 2.525 64.720 62.100 0.158 0.000 2.306 106 T CB -1.819 67.169 68.868 0.201 0.000 2.707 106 T HN 1.746 nan 8.240 nan 0.000 1.230 107 G N -0.210 108.645 108.800 0.092 0.000 2.306 107 G HA2 0.372 4.332 3.960 -0.000 0.000 0.262 107 G HA3 0.372 4.332 3.960 -0.000 0.000 0.262 107 G C -0.475 174.291 174.900 -0.224 0.000 1.263 107 G CA 0.006 45.051 45.100 -0.091 0.000 1.088 107 G HN 1.760 nan 8.290 nan 0.000 0.489 108 S N -0.112 115.336 115.700 -0.419 0.000 2.509 108 S HA 0.847 5.317 4.470 -0.000 0.000 0.297 108 S C -0.493 173.682 174.600 -0.708 0.000 1.118 108 S CA -0.543 57.427 58.200 -0.384 0.000 1.074 108 S CB 1.579 64.606 63.200 -0.288 0.000 1.038 108 S HN 0.922 nan 8.310 nan 0.000 0.498 109 H N 1.128 120.093 119.070 -0.175 0.000 2.821 109 H HA 0.665 5.221 4.556 -0.000 0.000 0.373 109 H C -1.517 173.532 175.328 -0.466 0.000 1.165 109 H CA -0.852 54.966 56.048 -0.383 0.000 1.154 109 H CB 1.888 31.423 29.762 -0.378 0.000 1.765 109 H HN 0.545 nan 8.280 nan 0.000 0.549 110 L N 2.564 123.396 121.223 -0.652 0.000 2.482 110 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 110 L C -1.948 174.563 176.870 -0.600 0.000 0.967 110 L CA -0.323 54.247 54.840 -0.450 0.000 0.851 110 L CB 0.750 42.669 42.059 -0.233 0.000 1.242 110 L HN 0.391 nan 8.230 nan 0.000 0.404 111 F N 1.391 121.351 119.950 0.016 0.000 2.664 111 F HA 0.857 5.384 4.527 -0.000 0.000 0.329 111 F C 0.070 175.877 175.800 0.011 0.000 1.090 111 F CA -0.565 57.435 58.000 0.000 0.000 0.978 111 F CB 2.301 41.302 39.000 0.002 0.000 1.378 111 F HN 0.437 nan 8.300 nan 0.000 0.495 112 S N 0.525 116.377 115.700 0.254 0.000 2.540 112 S HA 0.884 5.354 4.470 -0.000 0.000 0.275 112 S C -1.365 173.324 174.600 0.149 0.000 1.123 112 S CA -0.643 57.645 58.200 0.147 0.000 0.907 112 S CB 1.489 64.758 63.200 0.115 0.000 1.081 112 S HN 0.514 nan 8.310 nan 0.000 0.476 113 I N 2.964 123.576 120.570 0.071 0.000 2.545 113 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 113 I C -0.156 175.956 176.117 -0.009 0.000 1.040 113 I CA -0.719 60.629 61.300 0.079 0.000 1.068 113 I CB 1.938 39.947 38.000 0.016 0.000 1.251 113 I HN 0.669 nan 8.210 nan 0.000 0.424 114 H N 3.376 122.462 119.070 0.026 0.000 2.533 114 H HA 0.338 4.894 4.556 -0.000 0.000 0.343 114 H C 0.764 175.970 175.328 -0.204 0.000 1.160 114 H CA -0.479 55.573 56.048 0.006 0.000 1.218 114 H CB 2.178 32.041 29.762 0.168 0.000 1.566 114 H HN 0.816 nan 8.280 nan 0.000 0.522 115 A N 1.990 124.480 122.820 -0.550 0.000 1.971 115 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 115 A C 1.662 179.086 177.584 -0.266 0.000 1.182 115 A CA 1.695 53.402 52.037 -0.550 0.000 0.649 115 A CB -0.662 17.873 19.000 -0.774 0.000 0.818 115 A HN 0.732 nan 8.150 nan 0.000 0.458 116 H N -1.977 117.073 119.070 -0.034 0.000 2.547 116 H HA 0.158 4.714 4.556 -0.000 0.000 0.272 116 H C 1.825 177.226 175.328 0.121 0.000 0.989 116 H CA 1.219 57.272 56.048 0.008 0.000 1.214 116 H CB 0.246 30.027 29.762 0.032 0.000 1.389 116 H HN 0.687 nan 8.280 nan 0.000 0.577 117 G N 0.454 109.382 108.800 0.214 0.000 2.255 117 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.196 117 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.196 117 G C 0.524 175.501 174.900 0.129 0.000 0.998 117 G CA 0.242 45.470 45.100 0.214 0.000 0.656 117 G HN 0.501 nan 8.290 nan 0.000 0.490 118 S N 0.772 116.551 115.700 0.131 0.000 2.576 118 S HA 0.626 5.096 4.470 -0.000 0.000 0.276 118 S C 0.253 174.902 174.600 0.081 0.000 1.339 118 S CA 0.917 59.147 58.200 0.050 0.000 1.039 118 S CB 1.584 64.779 63.200 -0.008 0.000 0.902 118 S HN 1.602 nan 8.310 nan 0.000 0.516 119 T N -0.686 113.882 114.554 0.024 0.000 2.907 119 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 119 T C -1.521 173.206 174.700 0.045 0.000 1.043 119 T CA -0.932 61.194 62.100 0.043 0.000 1.003 119 T CB 1.717 70.541 68.868 -0.073 0.000 1.084 119 T HN 0.637 nan 8.240 nan 0.000 0.483 120 D N 0.350 120.815 120.400 0.110 0.000 2.601 120 D HA 0.573 5.213 4.640 -0.000 0.000 0.230 120 D C -1.210 175.200 176.300 0.182 0.000 1.106 120 D CA -0.416 53.643 54.000 0.098 0.000 0.873 120 D CB 2.848 43.699 40.800 0.085 0.000 1.515 120 D HN 0.531 nan 8.370 nan 0.000 0.468 121 V N 0.025 120.012 119.914 0.123 0.000 2.735 121 V HA 0.922 5.042 4.120 -0.000 0.000 0.310 121 V C -0.379 175.633 176.094 -0.137 0.000 1.061 121 V CA 0.029 62.393 62.300 0.107 0.000 0.913 121 V CB 1.488 33.431 31.823 0.201 0.000 1.005 121 V HN 0.745 nan 8.190 nan 0.000 0.428 122 G N 3.930 112.560 108.800 -0.285 0.000 2.488 122 G HA2 0.338 4.298 3.960 -0.000 0.000 0.301 122 G HA3 0.338 4.298 3.960 -0.000 0.000 0.301 122 G C -1.057 173.532 174.900 -0.519 0.000 1.339 122 G CA -0.143 44.691 45.100 -0.443 0.000 0.803 122 G HN 0.653 nan 8.290 nan 0.000 0.482 123 Y N -0.553 119.610 120.300 -0.229 0.000 2.510 123 Y HA 0.310 4.860 4.550 -0.000 0.000 0.273 123 Y C 0.369 176.262 175.900 -0.012 0.000 1.119 123 Y CA 0.367 58.422 58.100 -0.076 0.000 1.286 123 Y CB 0.501 38.944 38.460 -0.029 0.000 1.061 123 Y HN 0.517 nan 8.280 nan 0.000 0.542 124 Y N -1.563 118.598 120.300 -0.232 0.000 2.390 124 Y HA 0.707 5.257 4.550 -0.000 0.000 0.324 124 Y C -1.849 173.988 175.900 -0.104 0.000 1.151 124 Y CA -2.505 55.500 58.100 -0.157 0.000 1.053 124 Y CB 0.312 38.612 38.460 -0.266 0.000 1.277 124 Y HN -0.196 nan 8.280 nan 0.000 0.432 125 L N 3.334 124.554 121.223 -0.004 0.000 2.359 125 L HA 0.952 5.292 4.340 -0.000 0.000 0.256 125 L C -0.627 176.271 176.870 0.046 0.000 1.026 125 L CA -1.131 53.687 54.840 -0.036 0.000 0.828 125 L CB 2.766 44.806 42.059 -0.031 0.000 1.406 125 L HN 0.871 nan 8.230 nan 0.000 0.413 126 S N 0.792 116.514 115.700 0.036 0.000 2.533 126 S HA 0.842 5.312 4.470 -0.000 0.000 0.271 126 S C -1.373 173.244 174.600 0.029 0.000 1.143 126 S CA -0.772 57.457 58.200 0.048 0.000 0.891 126 S CB 1.689 64.927 63.200 0.065 0.000 1.105 126 S HN 0.543 nan 8.310 nan 0.000 0.468 127 L N 1.329 122.563 121.223 0.019 0.000 2.359 127 L HA 0.930 5.270 4.340 -0.000 0.000 0.256 127 L C 0.538 177.398 176.870 -0.017 0.000 1.026 127 L CA -0.184 54.649 54.840 -0.011 0.000 0.828 127 L CB 2.037 44.085 42.059 -0.018 0.000 1.406 127 L HN 1.408 nan 8.230 nan 0.000 0.413 128 G N 0.177 108.939 108.800 -0.062 0.000 2.498 128 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.651 128 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.651 128 G C 0.329 175.196 174.900 -0.055 0.000 1.284 128 G CA -0.066 44.999 45.100 -0.058 0.000 0.950 128 G HN 0.834 nan 8.290 nan 0.000 0.511 129 S N -1.117 114.558 115.700 -0.042 0.000 2.428 129 S HA 0.181 4.651 4.470 -0.000 0.000 0.230 129 S C 2.301 176.894 174.600 -0.012 0.000 1.014 129 S CA 1.794 59.976 58.200 -0.030 0.000 0.957 129 S CB 0.023 63.209 63.200 -0.023 0.000 0.784 129 S HN 2.082 nan 8.310 nan 0.000 0.499 130 G N 0.934 109.730 108.800 -0.008 0.000 2.920 130 G HA2 0.026 3.986 3.960 -0.000 0.000 0.208 130 G HA3 0.026 3.986 3.960 -0.000 0.000 0.208 130 G C 1.227 176.135 174.900 0.015 0.000 1.159 130 G CA 0.473 45.575 45.100 0.004 0.000 0.784 130 G HN 0.513 nan 8.290 nan 0.000 0.535 131 S N 0.241 115.946 115.700 0.008 0.000 2.390 131 S HA -0.235 4.235 4.470 -0.000 0.000 0.234 131 S C 2.345 176.964 174.600 0.032 0.000 1.063 131 S CA 1.717 59.927 58.200 0.017 0.000 1.108 131 S CB -0.208 62.993 63.200 0.002 0.000 0.975 131 S HN 0.210 nan 8.310 nan 0.000 0.442 132 L N 1.268 122.508 121.223 0.027 0.000 2.093 132 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 132 L C 2.741 179.639 176.870 0.045 0.000 1.085 132 L CA 1.699 56.561 54.840 0.035 0.000 0.755 132 L CB -1.130 40.946 42.059 0.028 0.000 0.904 132 L HN 0.407 nan 8.230 nan 0.000 0.435 133 A N -0.647 122.200 122.820 0.045 0.000 1.902 133 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 133 A C 2.486 180.112 177.584 0.069 0.000 1.181 133 A CA 1.773 53.845 52.037 0.058 0.000 0.623 133 A CB -0.875 18.160 19.000 0.058 0.000 0.818 133 A HN 0.377 nan 8.150 nan 0.000 0.443 134 A N -1.157 121.703 122.820 0.066 0.000 1.873 134 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 134 A C 2.152 179.796 177.584 0.099 0.000 1.186 134 A CA 2.133 54.220 52.037 0.083 0.000 0.616 134 A CB -0.497 18.547 19.000 0.074 0.000 0.823 134 A HN 0.513 nan 8.150 nan 0.000 0.442 135 M N 0.508 120.164 119.600 0.093 0.000 2.202 135 M HA -0.058 4.422 4.480 -0.000 0.000 0.262 135 M C 2.066 178.426 176.300 0.101 0.000 1.063 135 M CA 1.440 56.809 55.300 0.115 0.000 1.097 135 M CB -0.787 31.867 32.600 0.090 0.000 1.382 135 M HN 0.398 nan 8.290 nan 0.000 0.413 136 A N -0.984 121.880 122.820 0.072 0.000 1.877 136 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 136 A C 2.185 179.783 177.584 0.024 0.000 1.186 136 A CA 2.129 54.194 52.037 0.046 0.000 0.620 136 A CB -1.268 17.758 19.000 0.043 0.000 0.822 136 A HN 0.366 nan 8.150 nan 0.000 0.443 137 V N 0.196 120.145 119.914 0.058 0.000 2.295 137 V HA -0.272 3.847 4.120 -0.000 0.000 0.246 137 V C 2.590 178.715 176.094 0.052 0.000 1.049 137 V CA 2.024 64.368 62.300 0.073 0.000 1.024 137 V CB -0.853 31.066 31.823 0.160 0.000 0.648 137 V HN 0.564 nan 8.190 nan 0.000 0.447 138 L N -0.472 120.809 121.223 0.096 0.000 2.017 138 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 138 L C 2.662 179.512 176.870 -0.033 0.000 1.073 138 L CA 1.430 56.318 54.840 0.081 0.000 0.745 138 L CB -0.713 41.466 42.059 0.201 0.000 0.894 138 L HN 0.297 nan 8.230 nan 0.000 0.432 139 E N -0.225 119.997 120.200 0.036 0.000 2.333 139 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 139 E C 2.189 178.757 176.600 -0.054 0.000 1.007 139 E CA 0.870 57.291 56.400 0.034 0.000 0.845 139 E CB 0.038 29.791 29.700 0.088 0.000 0.766 139 E HN 0.376 nan 8.360 nan 0.000 0.507 140 S N -0.559 115.038 115.700 -0.172 0.000 2.503 140 S HA 0.021 4.491 4.470 -0.000 0.000 0.217 140 S C 0.983 175.231 174.600 -0.587 0.000 0.999 140 S CA 0.135 58.091 58.200 -0.406 0.000 0.914 140 S CB 0.242 63.081 63.200 -0.602 0.000 0.782 140 S HN 0.321 nan 8.310 nan 0.000 0.520 141 H N -2.615 116.471 119.070 0.027 0.000 3.680 141 H HA 0.180 4.736 4.556 -0.000 0.000 0.260 141 H C -0.283 175.037 175.328 -0.014 0.000 1.183 141 H CA -0.726 55.325 56.048 0.005 0.000 1.159 141 H CB -0.160 29.608 29.762 0.010 0.000 1.567 141 H HN 0.376 nan 8.280 nan 0.000 0.648 142 W N 4.567 125.786 121.300 -0.136 0.000 2.190 142 W HA 0.338 4.998 4.660 -0.000 0.000 0.330 142 W C -0.014 176.404 176.519 -0.169 0.000 1.299 142 W CA 0.104 57.313 57.345 -0.226 0.000 1.215 142 W CB 0.648 29.740 29.460 -0.615 0.000 1.147 142 W HN 0.012 nan 8.180 nan 0.000 0.563 143 K N 3.682 123.375 120.400 -1.179 0.000 2.536 143 K HA 0.383 4.703 4.320 -0.000 0.000 0.269 143 K C -1.298 174.244 176.600 -1.763 0.000 0.965 143 K CA -1.130 54.497 56.287 -1.099 0.000 0.860 143 K CB 1.554 33.756 32.500 -0.496 0.000 1.423 143 K HN 0.548 nan 8.250 nan 0.000 0.438 144 Q N 0.935 120.028 119.800 -1.178 0.000 2.392 144 Q HA 0.043 4.383 4.340 -0.000 0.000 0.262 144 Q C -0.793 174.927 176.000 -0.466 0.000 1.003 144 Q CA 0.895 56.234 55.803 -0.773 0.000 0.888 144 Q CB 0.407 28.939 28.738 -0.344 0.000 1.260 144 Q HN 0.654 nan 8.270 nan 0.000 0.435 145 D N 1.785 122.007 120.400 -0.296 0.000 2.778 145 D HA -0.187 4.453 4.640 -0.000 0.000 0.246 145 D C -1.033 175.179 176.300 -0.148 0.000 1.107 145 D CA 0.581 54.487 54.000 -0.156 0.000 0.732 145 D CB -0.975 39.750 40.800 -0.125 0.000 1.055 145 D HN 0.438 nan 8.370 nan 0.000 0.429 146 L N 0.270 121.414 121.223 -0.131 0.000 2.439 146 L HA 0.336 4.676 4.340 -0.000 0.000 0.261 146 L C 1.718 178.601 176.870 0.021 0.000 1.153 146 L CA -0.181 54.602 54.840 -0.095 0.000 0.808 146 L CB 0.955 42.965 42.059 -0.080 0.000 1.126 146 L HN 0.134 nan 8.230 nan 0.000 0.460 147 T N -2.409 112.117 114.554 -0.047 0.000 2.927 147 T HA 0.202 4.552 4.350 -0.000 0.000 0.281 147 T C 0.891 175.417 174.700 -0.290 0.000 0.998 147 T CA -0.774 61.282 62.100 -0.073 0.000 1.019 147 T CB 1.560 70.376 68.868 -0.087 0.000 1.061 147 T HN 0.689 nan 8.240 nan 0.000 0.518 148 K N 0.533 120.604 120.400 -0.548 0.000 2.052 148 K HA -0.275 4.045 4.320 -0.000 0.000 0.215 148 K C 1.852 178.115 176.600 -0.563 0.000 1.053 148 K CA 2.333 57.979 56.287 -1.069 0.000 0.934 148 K CB -0.303 31.753 32.500 -0.740 0.000 0.717 148 K HN 0.705 nan 8.250 nan 0.000 0.450 149 E N 0.589 120.602 120.200 -0.313 0.000 2.110 149 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 149 E C 1.882 178.395 176.600 -0.146 0.000 0.988 149 E CA 1.515 57.800 56.400 -0.191 0.000 0.804 149 E CB 0.028 29.655 29.700 -0.121 0.000 0.745 149 E HN 0.439 nan 8.360 nan 0.000 0.458 150 E N 0.300 120.414 120.200 -0.143 0.000 2.031 150 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 150 E C 2.126 178.682 176.600 -0.073 0.000 0.994 150 E CA 0.977 57.318 56.400 -0.098 0.000 0.800 150 E CB -0.234 29.406 29.700 -0.101 0.000 0.752 150 E HN 0.271 nan 8.360 nan 0.000 0.447 151 A N 1.736 124.501 122.820 -0.092 0.000 1.873 151 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 151 A C 2.253 179.828 177.584 -0.015 0.000 1.193 151 A CA 1.529 53.565 52.037 -0.001 0.000 0.629 151 A CB -0.888 18.134 19.000 0.037 0.000 0.826 151 A HN 0.164 nan 8.150 nan 0.000 0.447 152 I N -0.841 119.663 120.570 -0.110 0.000 2.151 152 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 152 I C 2.648 178.769 176.117 0.008 0.000 1.080 152 I CA 1.706 62.948 61.300 -0.096 0.000 1.339 152 I CB -0.416 37.471 38.000 -0.189 0.000 1.039 152 I HN 0.258 nan 8.210 nan 0.000 0.409 153 K N 0.841 121.250 120.400 0.016 0.000 2.009 153 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 153 K C 2.161 178.797 176.600 0.060 0.000 1.049 153 K CA 1.655 57.971 56.287 0.050 0.000 0.929 153 K CB -0.715 31.787 32.500 0.004 0.000 0.714 153 K HN 0.129 nan 8.250 nan 0.000 0.440 154 L N 1.022 122.276 121.223 0.052 0.000 1.990 154 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 154 L C 2.289 179.230 176.870 0.119 0.000 1.072 154 L CA 2.403 57.299 54.840 0.095 0.000 0.755 154 L CB -1.118 41.013 42.059 0.119 0.000 0.889 154 L HN 0.222 nan 8.230 nan 0.000 0.432 155 A N -1.548 121.339 122.820 0.112 0.000 1.859 155 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 155 A C 2.541 180.188 177.584 0.106 0.000 1.198 155 A CA 2.444 54.548 52.037 0.111 0.000 0.629 155 A CB -1.462 17.589 19.000 0.086 0.000 0.830 155 A HN 0.562 nan 8.150 nan 0.000 0.446 156 S N -0.421 115.349 115.700 0.116 0.000 2.387 156 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 156 S C 1.659 176.329 174.600 0.115 0.000 1.035 156 S CA 2.001 60.289 58.200 0.148 0.000 1.014 156 S CB -0.609 62.740 63.200 0.247 0.000 0.836 156 S HN 0.570 nan 8.310 nan 0.000 0.466 157 D N 1.148 121.615 120.400 0.113 0.000 2.117 157 D HA 0.075 4.715 4.640 -0.000 0.000 0.198 157 D C 2.310 178.684 176.300 0.123 0.000 0.982 157 D CA 1.269 55.340 54.000 0.118 0.000 0.828 157 D CB -0.792 40.074 40.800 0.109 0.000 0.967 157 D HN 0.468 nan 8.370 nan 0.000 0.464 158 A N 1.299 124.192 122.820 0.123 0.000 1.883 158 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 158 A C 2.176 179.807 177.584 0.079 0.000 1.186 158 A CA 1.096 53.202 52.037 0.115 0.000 0.624 158 A CB -0.649 18.425 19.000 0.124 0.000 0.822 158 A HN 0.143 nan 8.150 nan 0.000 0.444 159 I N -0.029 120.577 120.570 0.060 0.000 2.208 159 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 159 I C 2.597 178.688 176.117 -0.043 0.000 1.097 159 I CA 1.585 62.892 61.300 0.013 0.000 1.363 159 I CB -1.664 36.344 38.000 0.014 0.000 1.051 159 I HN 0.501 nan 8.210 nan 0.000 0.413 160 Q N 0.448 120.236 119.800 -0.019 0.000 2.135 160 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 160 Q C 2.418 178.411 176.000 -0.013 0.000 0.981 160 Q CA 1.770 57.522 55.803 -0.084 0.000 0.856 160 Q CB -0.206 28.616 28.738 0.139 0.000 0.902 160 Q HN 0.557 nan 8.270 nan 0.000 0.425 161 A N 0.947 123.826 122.820 0.098 0.000 1.940 161 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 161 A C 2.228 179.857 177.584 0.074 0.000 1.176 161 A CA 1.823 53.941 52.037 0.136 0.000 0.631 161 A CB -1.097 17.973 19.000 0.117 0.000 0.814 161 A HN 0.495 nan 8.150 nan 0.000 0.446 162 G N -0.155 108.648 108.800 0.005 0.000 2.404 162 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.214 162 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.214 162 G C 1.536 176.382 174.900 -0.091 0.000 1.189 162 G CA 0.936 46.021 45.100 -0.024 0.000 0.789 162 G HN 0.452 nan 8.290 nan 0.000 0.533 163 I N -0.474 119.952 120.570 -0.240 0.000 2.145 163 I HA -0.269 3.901 4.170 -0.000 0.000 0.244 163 I C 2.638 178.537 176.117 -0.364 0.000 1.075 163 I CA 1.528 62.568 61.300 -0.433 0.000 1.332 163 I CB -0.305 37.210 38.000 -0.809 0.000 1.033 163 I HN 0.348 nan 8.210 nan 0.000 0.410 164 W N 0.587 121.899 121.300 0.020 0.000 2.453 164 W HA -0.059 4.601 4.660 -0.000 0.000 0.289 164 W C 2.118 178.647 176.519 0.017 0.000 1.215 164 W CA 0.310 57.665 57.345 0.017 0.000 1.297 164 W CB -0.435 29.035 29.460 0.016 0.000 1.113 164 W HN 0.099 nan 8.180 nan 0.000 0.551 165 N N -0.838 117.985 118.700 0.204 0.000 2.282 165 N HA -0.017 4.723 4.740 -0.000 0.000 0.185 165 N C -0.566 174.989 175.510 0.075 0.000 1.099 165 N CA 0.297 53.426 53.050 0.131 0.000 0.878 165 N CB 0.214 38.771 38.487 0.116 0.000 0.993 165 N HN -0.097 nan 8.380 nan 0.000 0.481 166 D N -0.054 120.374 120.400 0.046 0.000 2.308 166 D HA 0.222 4.862 4.640 -0.000 0.000 0.242 166 D C 0.716 177.024 176.300 0.014 0.000 1.059 166 D CA -0.435 53.578 54.000 0.023 0.000 0.830 166 D CB 1.194 41.998 40.800 0.006 0.000 1.161 166 D HN -0.100 nan 8.370 nan 0.000 0.494 167 L N 2.839 124.074 121.223 0.019 0.000 2.275 167 L HA 0.105 4.445 4.340 -0.000 0.000 0.215 167 L C 2.124 178.996 176.870 0.003 0.000 1.119 167 L CA 0.969 55.819 54.840 0.016 0.000 0.790 167 L CB -0.100 41.971 42.059 0.019 0.000 0.919 167 L HN 0.582 nan 8.230 nan 0.000 0.443 168 G N -1.215 107.584 108.800 -0.002 0.000 2.920 168 G HA2 0.029 3.989 3.960 -0.000 0.000 0.208 168 G HA3 0.029 3.989 3.960 -0.000 0.000 0.208 168 G C 0.444 175.334 174.900 -0.017 0.000 1.159 168 G CA 0.030 45.126 45.100 -0.007 0.000 0.784 168 G HN 0.273 nan 8.290 nan 0.000 0.535 169 S N -1.263 114.420 115.700 -0.029 0.000 2.568 169 S HA 0.859 5.329 4.470 -0.000 0.000 0.293 169 S C 0.069 174.615 174.600 -0.091 0.000 1.089 169 S CA -0.080 58.087 58.200 -0.055 0.000 0.945 169 S CB 2.351 65.513 63.200 -0.062 0.000 1.077 169 S HN 0.706 nan 8.310 nan 0.000 0.485 170 G N -0.155 108.571 108.800 -0.123 0.000 2.340 170 G HA2 0.550 4.509 3.960 -0.000 0.000 0.299 170 G HA3 0.550 4.509 3.960 -0.000 0.000 0.299 170 G C -0.360 174.438 174.900 -0.170 0.000 1.291 170 G CA 0.229 45.223 45.100 -0.177 0.000 0.841 170 G HN 1.026 nan 8.290 nan 0.000 0.500 171 S N -1.046 114.547 115.700 -0.177 0.000 4.151 171 S HA -0.235 4.235 4.470 -0.000 0.000 0.622 171 S C 0.718 175.232 174.600 -0.144 0.000 1.877 171 S CA 1.545 59.671 58.200 -0.124 0.000 4.244 171 S CB -1.556 61.604 63.200 -0.067 0.000 0.203 171 S HN 1.117 nan 8.310 nan 0.000 0.468 172 N N 0.172 118.814 118.700 -0.097 0.000 2.563 172 N HA 0.662 5.402 4.740 -0.000 0.000 0.288 172 N C -1.415 174.054 175.510 -0.068 0.000 1.246 172 N CA -0.704 52.298 53.050 -0.078 0.000 0.946 172 N CB 1.191 39.652 38.487 -0.044 0.000 1.213 172 N HN 0.301 nan 8.380 nan 0.000 0.578 173 V N 0.921 120.816 119.914 -0.032 0.000 2.444 173 V HA 0.314 4.434 4.120 -0.000 0.000 0.294 173 V C -1.092 175.038 176.094 0.061 0.000 1.022 173 V CA -0.689 61.621 62.300 0.017 0.000 0.850 173 V CB 1.386 33.242 31.823 0.055 0.000 0.992 173 V HN 0.588 nan 8.190 nan 0.000 0.426 174 D N 3.167 123.593 120.400 0.043 0.000 2.192 174 D HA 0.727 5.366 4.640 -0.000 0.000 0.246 174 D C -0.553 175.757 176.300 0.018 0.000 1.042 174 D CA -0.064 53.947 54.000 0.019 0.000 0.847 174 D CB 2.476 43.297 40.800 0.036 0.000 1.186 174 D HN 0.275 nan 8.370 nan 0.000 0.461 175 V N 0.692 120.568 119.914 -0.064 0.000 3.078 175 V HA 0.540 4.660 4.120 -0.000 0.000 0.311 175 V C -0.762 175.246 176.094 -0.144 0.000 1.138 175 V CA -0.786 61.442 62.300 -0.120 0.000 1.007 175 V CB 2.658 34.294 31.823 -0.312 0.000 1.045 175 V HN 0.757 nan 8.190 nan 0.000 0.432 176 C N 3.125 122.343 119.300 -0.136 0.000 2.599 176 C HA 0.714 5.174 4.460 -0.000 0.000 0.354 176 C C -0.830 174.051 174.990 -0.182 0.000 1.092 176 C CA -0.250 58.630 59.018 -0.229 0.000 1.280 176 C CB 0.321 27.838 27.740 -0.372 0.000 1.829 176 C HN 0.704 nan 8.230 nan 0.000 0.454 177 V N 7.771 127.579 119.914 -0.177 0.000 2.407 177 V HA 0.501 4.621 4.120 -0.000 0.000 0.278 177 V C 0.136 176.216 176.094 -0.024 0.000 1.037 177 V CA -0.070 62.198 62.300 -0.054 0.000 0.900 177 V CB 1.419 33.198 31.823 -0.074 0.000 0.983 177 V HN 0.893 nan 8.190 nan 0.000 0.459 178 M N 4.452 124.093 119.600 0.069 0.000 2.016 178 M HA 0.420 4.900 4.480 -0.000 0.000 0.315 178 M C -0.279 176.075 176.300 0.089 0.000 0.930 178 M CA -0.045 55.290 55.300 0.059 0.000 0.899 178 M CB 1.350 33.986 32.600 0.060 0.000 1.401 178 M HN 0.682 nan 8.290 nan 0.000 0.386 179 E N 1.670 121.945 120.200 0.125 0.000 2.266 179 E HA 0.290 4.640 4.350 -0.000 0.000 0.277 179 E C 0.571 177.198 176.600 0.044 0.000 1.018 179 E CA -0.307 56.172 56.400 0.132 0.000 0.840 179 E CB 1.325 31.161 29.700 0.227 0.000 1.082 179 E HN 0.665 nan 8.360 nan 0.000 0.395 180 I N 3.122 123.684 120.570 -0.012 0.000 2.236 180 I HA -0.285 3.885 4.170 -0.000 0.000 0.249 180 I C 1.846 177.977 176.117 0.023 0.000 1.102 180 I CA 2.040 63.334 61.300 -0.009 0.000 1.365 180 I CB -0.035 37.943 38.000 -0.037 0.000 1.051 180 I HN 0.764 nan 8.210 nan 0.000 0.420 181 G N -0.272 108.549 108.800 0.036 0.000 2.595 181 G HA2 0.054 4.014 3.960 -0.000 0.000 0.213 181 G HA3 0.054 4.014 3.960 -0.000 0.000 0.213 181 G C 0.837 175.762 174.900 0.042 0.000 1.141 181 G CA -0.069 45.053 45.100 0.037 0.000 0.806 181 G HN 0.227 nan 8.290 nan 0.000 0.530 182 K N 0.282 120.712 120.400 0.049 0.000 2.416 182 K HA 0.398 4.718 4.320 -0.000 0.000 0.244 182 K C -1.103 175.529 176.600 0.053 0.000 1.044 182 K CA -0.933 55.383 56.287 0.047 0.000 0.972 182 K CB 0.659 33.185 32.500 0.043 0.000 1.286 182 K HN -0.162 nan 8.250 nan 0.000 0.500 183 D N 0.622 121.053 120.400 0.051 0.000 2.341 183 D HA 0.186 4.826 4.640 -0.000 0.000 0.245 183 D C -0.466 175.866 176.300 0.053 0.000 1.106 183 D CA 0.029 54.066 54.000 0.063 0.000 0.905 183 D CB 0.927 41.764 40.800 0.061 0.000 1.202 183 D HN 0.538 nan 8.370 nan 0.000 0.426 184 A N 1.945 124.807 122.820 0.070 0.000 2.477 184 A HA 0.306 4.626 4.320 -0.000 0.000 0.246 184 A C 0.139 177.683 177.584 -0.067 0.000 1.078 184 A CA -0.282 51.755 52.037 0.001 0.000 0.770 184 A CB -0.054 18.970 19.000 0.039 0.000 1.011 184 A HN 0.577 nan 8.150 nan 0.000 0.494 185 E N 2.195 122.316 120.200 -0.132 0.000 2.145 185 E HA 0.400 4.750 4.350 -0.000 0.000 0.262 185 E C -1.372 175.101 176.600 -0.212 0.000 0.883 185 E CA -0.654 55.669 56.400 -0.128 0.000 0.748 185 E CB 1.015 30.666 29.700 -0.082 0.000 1.140 185 E HN 0.538 nan 8.360 nan 0.000 0.417 186 Y N 5.058 125.118 120.300 -0.401 0.000 2.365 186 Y HA 0.355 4.905 4.550 -0.000 0.000 0.340 186 Y C -1.178 174.586 175.900 -0.227 0.000 1.016 186 Y CA -0.699 57.118 58.100 -0.471 0.000 1.196 186 Y CB 0.420 38.565 38.460 -0.526 0.000 1.167 186 Y HN 0.611 nan 8.280 nan 0.000 0.509 190 N N 2.881 121.524 118.700 -0.096 0.000 2.725 190 N HA -0.273 4.467 4.740 -0.000 0.000 0.251 190 N C 0.137 175.642 175.510 -0.007 0.000 1.031 190 N CA 1.286 54.313 53.050 -0.039 0.000 0.720 190 N CB -1.535 36.926 38.487 -0.043 0.000 0.930 190 N HN 0.727 nan 8.380 nan 0.000 0.543 191 Y N -0.187 120.044 120.300 -0.116 0.000 2.256 191 Y HA 0.003 4.553 4.550 -0.000 0.000 0.288 191 Y C 0.559 176.423 175.900 -0.060 0.000 1.155 191 Y CA 1.142 59.184 58.100 -0.096 0.000 1.203 191 Y CB 0.322 38.724 38.460 -0.097 0.000 0.980 191 Y HN 0.310 nan 8.280 nan 0.000 0.530 192 L N 0.827 121.966 121.223 -0.140 0.000 2.410 192 L HA 0.317 4.657 4.340 -0.000 0.000 0.270 192 L C -0.630 176.188 176.870 -0.087 0.000 0.983 192 L CA -0.537 54.191 54.840 -0.187 0.000 0.822 192 L CB 2.188 44.156 42.059 -0.151 0.000 1.285 192 L HN 0.036 nan 8.230 nan 0.000 0.409 193 T N -1.451 113.060 114.554 -0.071 0.000 3.504 193 T HA 0.317 4.667 4.350 -0.000 0.000 0.286 193 T C -1.991 172.712 174.700 0.005 0.000 1.530 193 T CA -1.021 61.059 62.100 -0.033 0.000 1.652 193 T CB 0.613 69.462 68.868 -0.032 0.000 0.895 193 T HN 0.410 nan 8.240 nan 0.000 0.674 194 P HA 0.314 nan 4.420 nan 0.000 0.253 194 P C -0.377 177.052 177.300 0.215 0.000 1.459 194 P CA -0.253 62.940 63.100 0.155 0.000 0.908 194 P CB 0.068 31.946 31.700 0.296 0.000 1.470 195 N N 0.161 118.926 118.700 0.108 0.000 2.622 195 N HA 0.116 4.856 4.740 -0.000 0.000 0.304 195 N C -0.558 174.991 175.510 0.064 0.000 1.844 195 N CA -0.169 52.948 53.050 0.112 0.000 0.886 195 N CB 1.565 40.087 38.487 0.058 0.000 1.366 195 N HN -0.079 nan 8.380 nan 0.000 0.491 196 V N 1.179 121.126 119.914 0.055 0.000 2.572 196 V HA 0.130 4.250 4.120 -0.000 0.000 0.291 196 V C 1.269 177.385 176.094 0.038 0.000 1.039 196 V CA -0.282 62.038 62.300 0.035 0.000 1.055 196 V CB 0.995 32.833 31.823 0.024 0.000 0.969 196 V HN 0.178 nan 8.190 nan 0.000 0.482 197 R N 4.062 124.581 120.500 0.032 0.000 2.491 197 R HA 0.113 4.453 4.340 -0.000 0.000 0.283 197 R C 0.546 176.862 176.300 0.027 0.000 1.072 197 R CA -0.243 55.876 56.100 0.032 0.000 1.048 197 R CB 0.596 30.914 30.300 0.029 0.000 0.983 197 R HN 0.971 nan 8.270 nan 0.000 0.450 198 E N 2.416 122.632 120.200 0.027 0.000 2.404 198 E HA -0.037 4.313 4.350 -0.000 0.000 0.261 198 E C -0.553 176.059 176.600 0.020 0.000 1.074 198 E CA -0.366 56.046 56.400 0.020 0.000 0.917 198 E CB 0.613 30.324 29.700 0.019 0.000 0.965 198 E HN 0.477 nan 8.360 nan 0.000 0.433 199 E N 2.146 122.354 120.200 0.014 0.000 2.558 199 E HA -0.088 4.262 4.350 -0.000 0.000 0.255 199 E C -0.384 176.227 176.600 0.019 0.000 0.968 199 E CA 0.039 56.447 56.400 0.013 0.000 0.939 199 E CB 0.574 30.276 29.700 0.004 0.000 0.921 199 E HN 0.287 nan 8.360 nan 0.000 0.477 200 K N 3.222 123.640 120.400 0.029 0.000 2.397 200 K HA -0.119 4.201 4.320 -0.000 0.000 0.265 200 K C 0.772 177.388 176.600 0.026 0.000 0.982 200 K CA 0.065 56.382 56.287 0.050 0.000 0.931 200 K CB 0.451 33.008 32.500 0.094 0.000 0.943 200 K HN 0.507 nan 8.250 nan 0.000 0.501 201 Q N 1.327 121.151 119.800 0.040 0.000 2.435 201 Q HA -0.030 4.310 4.340 -0.000 0.000 0.207 201 Q C -0.360 175.612 176.000 -0.047 0.000 0.956 201 Q CA 1.331 57.140 55.803 0.009 0.000 0.917 201 Q CB 0.249 29.006 28.738 0.032 0.000 0.997 201 Q HN 0.406 nan 8.270 nan 0.000 0.497 202 K N -1.690 118.649 120.400 -0.102 0.000 2.607 202 K HA 0.342 4.662 4.320 -0.000 0.000 0.287 202 K C -1.647 174.674 176.600 -0.464 0.000 0.996 202 K CA -0.519 55.587 56.287 -0.303 0.000 0.876 202 K CB 1.424 33.674 32.500 -0.417 0.000 1.496 202 K HN -0.088 nan 8.250 nan 0.000 0.415 203 S N 1.342 116.747 115.700 -0.491 0.000 2.489 203 S HA 0.416 4.886 4.470 -0.000 0.000 0.291 203 S C -0.695 173.506 174.600 -0.665 0.000 1.151 203 S CA -0.413 57.544 58.200 -0.404 0.000 1.082 203 S CB 0.364 63.432 63.200 -0.219 0.000 1.019 203 S HN 0.529 nan 8.310 nan 0.000 0.492 204 Y N 2.444 122.625 120.300 -0.197 0.000 2.708 204 Y HA 0.367 4.917 4.550 -0.000 0.000 0.287 204 Y C 0.845 176.408 175.900 -0.562 0.000 1.145 204 Y CA -0.456 57.419 58.100 -0.376 0.000 1.249 204 Y CB 0.145 38.406 38.460 -0.332 0.000 1.152 204 Y HN 0.549 nan 8.280 nan 0.000 0.532 205 K N 1.312 121.555 120.400 -0.262 0.000 2.402 205 K HA 0.119 4.439 4.320 -0.000 0.000 0.285 205 K C -0.785 175.690 176.600 -0.208 0.000 1.054 205 K CA -0.066 56.120 56.287 -0.169 0.000 1.001 205 K CB 0.131 32.585 32.500 -0.076 0.000 0.946 205 K HN 0.018 nan 8.250 nan 0.000 0.473 206 F N 5.262 125.240 119.950 0.045 0.000 2.380 206 F HA 0.253 4.780 4.527 -0.000 0.000 0.325 206 F C -1.280 174.533 175.800 0.022 0.000 1.136 206 F CA -1.841 56.181 58.000 0.037 0.000 1.171 206 F CB 0.178 39.202 39.000 0.040 0.000 1.230 206 F HN 0.511 nan 8.300 nan 0.000 0.554 207 P HA 0.223 nan 4.420 nan 0.000 0.286 207 P C -0.884 176.485 177.300 0.116 0.000 1.269 207 P CA -0.534 62.640 63.100 0.124 0.000 0.787 207 P CB 0.732 32.489 31.700 0.095 0.000 0.920 208 R N 1.514 122.063 120.500 0.081 0.000 2.638 208 R HA 0.260 4.600 4.340 -0.000 0.000 0.268 208 R C 1.349 177.672 176.300 0.039 0.000 1.006 208 R CA 1.029 57.164 56.100 0.058 0.000 1.088 208 R CB -0.520 29.805 30.300 0.042 0.000 0.950 208 R HN 0.889 nan 8.270 nan 0.000 0.419 209 G N 1.391 110.204 108.800 0.022 0.000 2.194 209 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 209 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 209 G C 0.934 175.831 174.900 -0.005 0.000 0.987 209 G CA 0.355 45.460 45.100 0.008 0.000 0.635 209 G HN 0.592 nan 8.290 nan 0.000 0.520 210 T N 1.317 115.868 114.554 -0.006 0.000 2.881 210 T HA 0.087 4.437 4.350 -0.000 0.000 0.270 210 T C 1.318 175.959 174.700 -0.098 0.000 1.068 210 T CA 1.787 63.862 62.100 -0.041 0.000 1.131 210 T CB -0.092 68.744 68.868 -0.053 0.000 0.871 210 T HN 0.529 nan 8.240 nan 0.000 0.479 211 T N 2.330 116.824 114.554 -0.100 0.000 2.799 211 T HA 0.610 4.960 4.350 -0.000 0.000 0.286 211 T C -0.058 174.606 174.700 -0.059 0.000 0.973 211 T CA -0.749 61.289 62.100 -0.103 0.000 1.035 211 T CB 1.374 70.177 68.868 -0.108 0.000 0.932 211 T HN 0.202 nan 8.240 nan 0.000 0.469 212 A N 3.414 126.202 122.820 -0.053 0.000 2.347 212 A HA 0.562 4.882 4.320 -0.000 0.000 0.287 212 A C -0.012 177.555 177.584 -0.029 0.000 1.199 212 A CA -0.504 51.513 52.037 -0.034 0.000 0.851 212 A CB 0.019 19.001 19.000 -0.030 0.000 1.118 212 A HN 0.694 nan 8.150 nan 0.000 0.525 213 V N 4.950 124.851 119.914 -0.022 0.000 2.435 213 V HA 0.211 4.331 4.120 -0.000 0.000 0.290 213 V C 1.074 177.160 176.094 -0.013 0.000 1.030 213 V CA -0.254 62.036 62.300 -0.017 0.000 0.881 213 V CB 1.361 33.176 31.823 -0.014 0.000 0.983 213 V HN 0.957 nan 8.190 nan 0.000 0.445 214 L N 2.748 123.964 121.223 -0.012 0.000 2.145 214 L HA 0.275 4.614 4.340 -0.000 0.000 0.201 214 L C 1.015 177.881 176.870 -0.007 0.000 1.075 214 L CA 0.981 55.816 54.840 -0.009 0.000 0.773 214 L CB 0.116 42.169 42.059 -0.009 0.000 0.936 214 L HN 0.582 nan 8.230 nan 0.000 0.451 215 K N 0.066 120.463 120.400 -0.006 0.000 2.502 215 K HA 0.338 4.658 4.320 -0.000 0.000 0.257 215 K C -1.407 175.190 176.600 -0.004 0.000 0.938 215 K CA -0.560 55.724 56.287 -0.004 0.000 0.819 215 K CB 2.499 34.997 32.500 -0.004 0.000 1.333 215 K HN -0.123 nan 8.250 nan 0.000 0.434 216 E N 1.980 122.179 120.200 -0.003 0.000 2.275 216 E HA 0.409 4.759 4.350 -0.000 0.000 0.270 216 E C -1.790 174.810 176.600 -0.000 0.000 0.882 216 E CA -0.613 55.786 56.400 -0.002 0.000 0.758 216 E CB 1.692 31.391 29.700 -0.001 0.000 1.195 216 E HN 0.683 nan 8.360 nan 0.000 0.419 217 S N 4.059 119.760 115.700 0.000 0.000 2.588 217 S HA 0.578 5.048 4.470 -0.000 0.000 0.275 217 S C -0.486 174.115 174.600 0.002 0.000 1.130 217 S CA -0.988 57.212 58.200 0.001 0.000 0.855 217 S CB 1.016 64.216 63.200 0.000 0.000 1.116 217 S HN 0.457 nan 8.310 nan 0.000 0.472 218 I N 2.010 122.582 120.570 0.002 0.000 2.440 218 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 218 I C -0.252 175.867 176.117 0.003 0.000 0.995 218 I CA -0.700 60.602 61.300 0.003 0.000 1.306 218 I CB 1.579 39.581 38.000 0.003 0.000 1.407 218 I HN 0.499 nan 8.210 nan 0.000 0.501 219 V N 5.222 125.137 119.914 0.003 0.000 2.539 219 V HA 0.191 4.311 4.120 -0.000 0.000 0.292 219 V C 0.260 176.356 176.094 0.003 0.000 1.045 219 V CA -0.765 61.536 62.300 0.003 0.000 0.945 219 V CB 1.690 33.515 31.823 0.003 0.000 0.993 219 V HN 0.724 nan 8.190 nan 0.000 0.464 220 N N 3.149 121.851 118.700 0.003 0.000 2.500 220 N HA 0.292 5.032 4.740 -0.000 0.000 0.236 220 N C 0.254 175.766 175.510 0.003 0.000 1.022 220 N CA -0.288 52.764 53.050 0.003 0.000 0.935 220 N CB 0.754 39.242 38.487 0.002 0.000 1.147 220 N HN 0.476 nan 8.380 nan 0.000 0.512 221 I N 1.494 122.066 120.570 0.004 0.000 2.867 221 I HA 0.127 4.297 4.170 -0.000 0.000 0.265 221 I C 0.351 176.470 176.117 0.004 0.000 1.162 221 I CA -0.278 61.024 61.300 0.004 0.000 1.471 221 I CB -0.709 37.294 38.000 0.005 0.000 1.123 221 I HN 0.479 nan 8.210 nan 0.000 0.440 222 C N 2.737 122.039 119.300 0.004 0.000 2.576 222 C HA 0.223 4.683 4.460 -0.000 0.000 0.401 222 C C 0.810 175.802 174.990 0.003 0.000 1.314 222 C CA -1.006 58.014 59.018 0.003 0.000 1.855 222 C CB -1.006 26.736 27.740 0.003 0.000 2.537 222 C HN 0.509 nan 8.230 nan 0.000 0.578 223 D N 0.000 120.402 120.400 0.003 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683