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 2fav_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPVNQFTGYL KLTDNVAIKC VDIVKEAQSA NPXVIVNAAN IHLKHGGGVA DATA SEQUENCE GALNKATNGA XQKESDDYIK LNGPLTVGGS CLLSGHNLAK KCLHVVGPNL DATA SEQUENCE NAGEDIQLLK AAYENFNSQD ILLAPLLSAG IFGAKPLQSL QVCVQTVRTQ DATA SEQUENCE VYIAVNDKAL YEQVVXDYLD NL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.566 176.600 -0.056 0.000 1.382 2 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 3 P HA 0.107 nan 4.420 nan 0.000 0.268 3 P C -0.535 176.704 177.300 -0.103 0.000 1.204 3 P CA -0.026 63.030 63.100 -0.072 0.000 0.768 3 P CB 1.018 32.675 31.700 -0.071 0.000 0.842 4 V N -1.011 118.839 119.914 -0.106 0.000 3.093 4 V HA 0.540 4.660 4.120 0.000 0.000 0.320 4 V C 0.171 176.142 176.094 -0.205 0.000 1.093 4 V CA -1.093 61.121 62.300 -0.144 0.000 1.016 4 V CB 1.236 33.001 31.823 -0.097 0.000 1.096 4 V HN 0.590 nan 8.190 nan 0.000 0.452 5 N N 0.946 119.449 118.700 -0.329 0.000 2.738 5 N HA -0.152 4.588 4.740 0.000 0.000 0.249 5 N C -0.076 175.056 175.510 -0.629 0.000 1.047 5 N CA 0.942 53.685 53.050 -0.513 0.000 0.707 5 N CB -0.901 37.543 38.487 -0.072 0.000 0.937 5 N HN 0.872 nan 8.380 nan 0.000 0.545 6 Q N -0.018 119.370 119.800 -0.687 0.000 3.181 6 Q HA 0.205 4.545 4.340 0.000 0.000 0.293 6 Q C -0.166 175.554 176.000 -0.466 0.000 1.406 6 Q CA 0.122 55.671 55.803 -0.424 0.000 1.026 6 Q CB -0.536 28.040 28.738 -0.269 0.000 1.630 6 Q HN 0.261 nan 8.270 nan 0.000 0.553 7 F N 0.393 120.205 119.950 -0.231 0.000 2.420 7 F HA 0.350 4.877 4.527 0.000 0.000 0.352 7 F C 1.050 176.859 175.800 0.015 0.000 1.108 7 F CA -0.154 57.702 58.000 -0.241 0.000 1.162 7 F CB 1.355 39.721 39.000 -1.057 0.000 1.118 7 F HN -0.110 nan 8.300 nan 0.000 0.510 8 T N 0.892 115.685 114.554 0.398 0.000 2.894 8 T HA 0.524 4.875 4.350 0.000 0.000 0.309 8 T C 0.287 175.144 174.700 0.261 0.000 1.208 8 T CA -0.066 62.204 62.100 0.284 0.000 1.016 8 T CB 1.386 70.323 68.868 0.114 0.000 1.192 8 T HN 1.033 nan 8.240 nan 0.000 0.491 9 G N 1.422 110.327 108.800 0.175 0.000 2.143 9 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 9 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 9 G C -0.179 174.715 174.900 -0.011 0.000 0.991 9 G CA 0.433 45.558 45.100 0.041 0.000 0.689 9 G HN 0.718 nan 8.290 nan 0.000 0.522 10 Y N -1.269 119.102 120.300 0.118 0.000 2.301 10 Y HA 0.557 5.107 4.550 0.000 0.000 0.328 10 Y C 0.693 176.622 175.900 0.049 0.000 1.242 10 Y CA -0.789 57.384 58.100 0.122 0.000 1.323 10 Y CB 1.182 39.764 38.460 0.205 0.000 1.266 10 Y HN 0.213 nan 8.280 nan 0.000 0.527 11 L N 4.509 125.822 121.223 0.150 0.000 2.260 11 L HA 0.341 4.681 4.340 0.000 0.000 0.289 11 L C -0.761 176.073 176.870 -0.060 0.000 1.057 11 L CA -0.757 54.054 54.840 -0.048 0.000 0.811 11 L CB 0.247 42.189 42.059 -0.194 0.000 1.184 11 L HN 0.369 nan 8.230 nan 0.000 0.429 12 K N 6.527 126.869 120.400 -0.097 0.000 2.292 12 K HA 0.177 4.497 4.320 0.000 0.000 0.290 12 K C 0.837 177.377 176.600 -0.099 0.000 1.083 12 K CA -0.045 56.190 56.287 -0.087 0.000 0.918 12 K CB 0.922 33.398 32.500 -0.040 0.000 1.089 12 K HN 0.789 nan 8.250 nan 0.000 0.473 13 L N 1.285 122.458 121.223 -0.084 0.000 2.109 13 L HA -0.106 4.234 4.340 0.000 0.000 0.207 13 L C 1.396 178.297 176.870 0.052 0.000 1.086 13 L CA 1.056 55.899 54.840 0.004 0.000 0.760 13 L CB -0.225 41.819 42.059 -0.025 0.000 0.910 13 L HN 0.648 nan 8.230 nan 0.000 0.437 14 T N -5.669 108.876 114.554 -0.016 0.000 2.696 14 T HA 0.142 4.492 4.350 0.000 0.000 0.291 14 T C 0.328 175.001 174.700 -0.045 0.000 1.095 14 T CA -0.226 61.862 62.100 -0.020 0.000 1.026 14 T CB 1.371 70.212 68.868 -0.046 0.000 1.390 14 T HN 0.108 nan 8.240 nan 0.000 0.513 15 D N 0.089 120.464 120.400 -0.042 0.000 2.312 15 D HA -0.071 4.570 4.640 0.000 0.000 0.211 15 D C 0.982 177.227 176.300 -0.091 0.000 0.964 15 D CA 0.735 54.705 54.000 -0.050 0.000 0.877 15 D CB -0.320 40.462 40.800 -0.030 0.000 0.924 15 D HN 0.415 nan 8.370 nan 0.000 0.515 16 N N -0.309 118.326 118.700 -0.109 0.000 2.368 16 N HA 0.068 4.808 4.740 0.000 0.000 0.178 16 N C -0.250 175.120 175.510 -0.234 0.000 1.076 16 N CA 0.143 53.104 53.050 -0.148 0.000 0.889 16 N CB 1.666 40.091 38.487 -0.103 0.000 1.040 16 N HN 0.062 nan 8.380 nan 0.000 0.463 17 V N 1.012 120.796 119.914 -0.217 0.000 2.487 17 V HA 0.753 4.874 4.120 0.000 0.000 0.298 17 V C -0.538 175.410 176.094 -0.243 0.000 1.028 17 V CA -0.962 61.196 62.300 -0.237 0.000 0.860 17 V CB 1.493 33.218 31.823 -0.164 0.000 0.991 17 V HN 0.133 nan 8.190 nan 0.000 0.427 18 A N 5.380 128.004 122.820 -0.326 0.000 2.401 18 A HA 0.954 5.275 4.320 0.000 0.000 0.310 18 A C -1.145 176.488 177.584 0.082 0.000 1.075 18 A CA -0.610 51.316 52.037 -0.184 0.000 0.746 18 A CB 1.651 20.389 19.000 -0.437 0.000 1.277 18 A HN 0.842 nan 8.150 nan 0.000 0.425 19 I N 0.578 121.303 120.570 0.259 0.000 2.647 19 I HA 0.644 4.815 4.170 0.000 0.000 0.295 19 I C -0.826 175.451 176.117 0.268 0.000 1.078 19 I CA -0.641 60.837 61.300 0.298 0.000 1.048 19 I CB 1.898 39.998 38.000 0.167 0.000 1.239 19 I HN 0.740 nan 8.210 nan 0.000 0.421 20 K N 5.803 126.248 120.400 0.076 0.000 2.502 20 K HA 0.399 4.720 4.320 0.000 0.000 0.257 20 K C -1.775 174.660 176.600 -0.275 0.000 0.938 20 K CA -0.653 55.472 56.287 -0.269 0.000 0.819 20 K CB 2.014 33.997 32.500 -0.862 0.000 1.333 20 K HN 0.670 nan 8.250 nan 0.000 0.434 21 C N 4.837 123.771 119.300 -0.610 0.000 2.158 21 C HA 0.654 5.114 4.460 0.000 0.000 0.350 21 C C -0.656 174.136 174.990 -0.329 0.000 1.064 21 C CA -0.148 58.528 59.018 -0.570 0.000 1.507 21 C CB -1.220 25.896 27.740 -1.040 0.000 1.934 21 C HN 0.467 nan 8.230 nan 0.000 0.479 22 V N 5.027 124.829 119.914 -0.187 0.000 3.098 22 V HA 0.384 4.504 4.120 0.000 0.000 0.294 22 V C -0.932 175.127 176.094 -0.058 0.000 1.351 22 V CA -0.509 61.717 62.300 -0.123 0.000 0.999 22 V CB 2.339 34.087 31.823 -0.126 0.000 1.104 22 V HN 0.797 nan 8.190 nan 0.000 0.438 23 D N 3.494 123.869 120.400 -0.043 0.000 2.425 23 D HA 0.116 4.757 4.640 0.000 0.000 0.247 23 D C 1.163 177.463 176.300 -0.000 0.000 1.147 23 D CA 0.664 54.653 54.000 -0.019 0.000 0.879 23 D CB 1.055 41.843 40.800 -0.020 0.000 1.179 23 D HN 0.578 nan 8.370 nan 0.000 0.456 24 I N 3.744 124.321 120.570 0.012 0.000 2.286 24 I HA -0.237 3.933 4.170 0.000 0.000 0.248 24 I C 1.495 177.624 176.117 0.019 0.000 1.115 24 I CA 0.864 62.182 61.300 0.030 0.000 1.392 24 I CB 0.221 38.238 38.000 0.027 0.000 1.065 24 I HN 0.423 nan 8.210 nan 0.000 0.418 25 V N 1.050 120.965 119.914 0.002 0.000 2.358 25 V HA -0.270 3.851 4.120 0.000 0.000 0.246 25 V C 2.427 178.518 176.094 -0.006 0.000 1.047 25 V CA 1.774 64.071 62.300 -0.005 0.000 1.035 25 V CB -0.741 31.076 31.823 -0.011 0.000 0.658 25 V HN 0.373 nan 8.190 nan 0.000 0.452 26 K N -0.041 120.354 120.400 -0.008 0.000 2.032 26 K HA -0.279 4.041 4.320 0.000 0.000 0.209 26 K C 2.240 178.835 176.600 -0.009 0.000 1.048 26 K CA 2.022 58.300 56.287 -0.014 0.000 0.927 26 K CB -0.205 32.282 32.500 -0.021 0.000 0.712 26 K HN 0.403 nan 8.250 nan 0.000 0.441 27 E N 0.906 121.112 120.200 0.011 0.000 2.110 27 E HA -0.141 4.209 4.350 0.000 0.000 0.193 27 E C 1.704 178.324 176.600 0.033 0.000 0.988 27 E CA 1.404 57.830 56.400 0.043 0.000 0.804 27 E CB -0.147 29.618 29.700 0.107 0.000 0.745 27 E HN 0.296 nan 8.360 nan 0.000 0.458 28 A N 0.358 123.193 122.820 0.024 0.000 1.940 28 A HA -0.260 4.060 4.320 0.000 0.000 0.219 28 A C 2.206 179.765 177.584 -0.042 0.000 1.176 28 A CA 1.950 53.984 52.037 -0.005 0.000 0.631 28 A CB -0.759 18.238 19.000 -0.004 0.000 0.814 28 A HN 0.358 nan 8.150 nan 0.000 0.446 29 Q N 0.281 120.060 119.800 -0.034 0.000 2.079 29 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 29 Q C 2.118 178.081 176.000 -0.062 0.000 0.974 29 Q CA 2.382 58.159 55.803 -0.043 0.000 0.840 29 Q CB -0.581 28.138 28.738 -0.032 0.000 0.898 29 Q HN 0.513 nan 8.270 nan 0.000 0.430 30 S N -0.157 115.507 115.700 -0.060 0.000 2.371 30 S HA 0.024 4.495 4.470 0.000 0.000 0.224 30 S C 1.784 176.303 174.600 -0.136 0.000 1.029 30 S CA 0.991 59.146 58.200 -0.075 0.000 0.978 30 S CB -0.335 62.836 63.200 -0.050 0.000 0.833 30 S HN 0.582 nan 8.310 nan 0.000 0.466 31 A N 1.032 123.739 122.820 -0.189 0.000 2.147 31 A HA 0.235 4.556 4.320 0.000 0.000 0.211 31 A C 0.849 178.177 177.584 -0.427 0.000 1.160 31 A CA 0.329 52.110 52.037 -0.426 0.000 0.781 31 A CB -0.419 18.159 19.000 -0.703 0.000 0.842 31 A HN 0.447 nan 8.150 nan 0.000 0.475 32 N N -0.552 117.999 118.700 -0.247 0.000 2.688 32 N HA -0.106 4.634 4.740 0.000 0.000 0.258 32 N C -2.391 172.987 175.510 -0.220 0.000 1.016 32 N CA 0.834 53.770 53.050 -0.189 0.000 0.747 32 N CB -0.761 37.632 38.487 -0.157 0.000 0.895 32 N HN 0.369 nan 8.380 nan 0.000 0.543 36 I N 4.013 124.531 120.570 -0.088 0.000 2.493 36 I HA 0.720 4.890 4.170 0.000 0.000 0.298 36 I C -0.653 175.344 176.117 -0.199 0.000 0.998 36 I CA -0.807 60.430 61.300 -0.106 0.000 1.137 36 I CB 1.985 39.938 38.000 -0.080 0.000 1.310 36 I HN 0.455 nan 8.210 nan 0.000 0.445 37 V N 6.420 126.196 119.914 -0.230 0.000 2.439 37 V HA 0.300 4.420 4.120 0.000 0.000 0.282 37 V C -0.069 175.891 176.094 -0.223 0.000 1.039 37 V CA -0.545 61.583 62.300 -0.287 0.000 0.913 37 V CB 1.385 32.966 31.823 -0.404 0.000 0.983 37 V HN 0.713 nan 8.190 nan 0.000 0.460 38 N N 3.439 121.971 118.700 -0.281 0.000 2.456 38 N HA 0.513 5.253 4.740 0.000 0.000 0.288 38 N C -0.205 175.242 175.510 -0.105 0.000 1.059 38 N CA -0.373 52.543 53.050 -0.223 0.000 0.946 38 N CB 1.744 40.014 38.487 -0.361 0.000 1.150 38 N HN 0.795 nan 8.380 nan 0.000 0.479 39 A N 2.477 125.241 122.820 -0.093 0.000 2.807 39 A HA 0.638 4.958 4.320 0.000 0.000 0.307 39 A C 0.204 177.744 177.584 -0.074 0.000 1.532 39 A CA -0.486 51.472 52.037 -0.130 0.000 1.215 39 A CB -0.967 17.882 19.000 -0.252 0.000 1.127 39 A HN 0.782 nan 8.150 nan 0.000 0.543 40 A N 2.981 125.839 122.820 0.063 0.000 2.252 40 A HA 0.680 5.001 4.320 0.000 0.000 0.305 40 A C 0.311 178.039 177.584 0.240 0.000 1.097 40 A CA -0.490 51.674 52.037 0.211 0.000 0.849 40 A CB 0.363 19.537 19.000 0.290 0.000 1.142 40 A HN 0.947 nan 8.150 nan 0.000 0.499 41 N N -1.399 117.450 118.700 0.248 0.000 2.483 41 N HA 0.413 5.154 4.740 0.000 0.000 0.285 41 N C 0.636 176.179 175.510 0.055 0.000 1.210 41 N CA -0.237 52.934 53.050 0.201 0.000 0.931 41 N CB 0.567 39.178 38.487 0.205 0.000 1.220 41 N HN 0.646 nan 8.380 nan 0.000 0.542 42 I N -3.674 116.856 120.570 -0.067 0.000 2.567 42 I HA -0.129 4.041 4.170 0.000 0.000 0.257 42 I C 0.557 176.506 176.117 -0.280 0.000 1.184 42 I CA 1.172 62.354 61.300 -0.197 0.000 1.451 42 I CB -0.416 37.401 38.000 -0.304 0.000 1.089 42 I HN 0.463 nan 8.210 nan 0.000 0.441 43 H N 2.178 121.257 119.070 0.014 0.000 2.539 43 H HA 0.330 4.886 4.556 0.000 0.000 0.267 43 H C 1.044 176.327 175.328 -0.074 0.000 0.982 43 H CA 0.083 56.124 56.048 -0.012 0.000 1.146 43 H CB 0.088 29.839 29.762 -0.019 0.000 1.382 43 H HN 0.360 nan 8.280 nan 0.000 0.577 44 L N 0.952 122.143 121.223 -0.054 0.000 3.742 44 L HA -0.283 4.058 4.340 0.000 0.000 0.431 44 L C -0.188 176.341 176.870 -0.567 0.000 1.220 44 L CA 0.736 55.396 54.840 -0.299 0.000 0.863 44 L CB -1.343 40.563 42.059 -0.254 0.000 1.751 44 L HN 0.187 nan 8.230 nan 0.000 0.922 45 K N 0.879 121.121 120.400 -0.264 0.000 2.250 45 K HA 0.257 4.577 4.320 0.000 0.000 0.280 45 K C 0.236 176.750 176.600 -0.143 0.000 1.098 45 K CA -0.598 55.573 56.287 -0.194 0.000 0.916 45 K CB 0.430 32.911 32.500 -0.032 0.000 1.209 45 K HN 0.125 nan 8.250 nan 0.000 0.461 46 H N 1.895 121.002 119.070 0.061 0.000 2.745 46 H HA 0.197 4.753 4.556 0.000 0.000 0.235 46 H C 0.404 175.763 175.328 0.052 0.000 1.815 46 H CA -0.296 55.790 56.048 0.064 0.000 1.321 46 H CB 0.275 30.073 29.762 0.060 0.000 1.716 46 H HN 0.711 nan 8.280 nan 0.000 0.546 47 G N -0.460 108.429 108.800 0.149 0.000 2.571 47 G HA2 0.540 4.500 3.960 0.000 0.000 0.304 47 G HA3 0.540 4.500 3.960 0.000 0.000 0.304 47 G C -0.111 174.857 174.900 0.114 0.000 1.314 47 G CA -0.397 44.767 45.100 0.107 0.000 0.975 47 G HN 0.649 nan 8.290 nan 0.000 0.485 48 G N -0.620 108.234 108.800 0.090 0.000 2.716 48 G HA2 0.463 4.423 3.960 0.000 0.000 0.686 48 G HA3 0.463 4.423 3.960 0.000 0.000 0.686 48 G C 1.089 176.039 174.900 0.083 0.000 1.337 48 G CA 0.479 45.634 45.100 0.092 0.000 0.829 48 G HN 2.646 nan 8.290 nan 0.000 0.599 49 G N -0.262 108.578 108.800 0.066 0.000 2.660 49 G HA2 -0.143 3.818 3.960 0.000 0.000 0.338 49 G HA3 -0.143 3.818 3.960 0.000 0.000 0.338 49 G C 1.620 176.526 174.900 0.011 0.000 1.336 49 G CA 2.340 47.460 45.100 0.034 0.000 0.990 49 G HN 1.998 nan 8.290 nan 0.000 0.537 50 V N 1.149 121.049 119.914 -0.024 0.000 2.295 50 V HA -0.026 4.094 4.120 0.000 0.000 0.246 50 V C 3.458 179.540 176.094 -0.021 0.000 1.049 50 V CA 3.279 65.559 62.300 -0.033 0.000 1.024 50 V CB -1.417 30.367 31.823 -0.065 0.000 0.648 50 V HN 1.267 nan 8.190 nan 0.000 0.447 51 A N 0.654 123.475 122.820 0.002 0.000 1.892 51 A HA -0.168 4.153 4.320 0.000 0.000 0.218 51 A C 2.423 180.045 177.584 0.062 0.000 1.188 51 A CA 2.214 54.280 52.037 0.047 0.000 0.631 51 A CB -1.325 17.790 19.000 0.190 0.000 0.822 51 A HN 0.545 nan 8.150 nan 0.000 0.447 52 G N -0.815 108.029 108.800 0.073 0.000 2.418 52 G HA2 0.030 3.990 3.960 0.000 0.000 0.217 52 G HA3 0.030 3.990 3.960 0.000 0.000 0.217 52 G C 1.738 176.655 174.900 0.028 0.000 1.158 52 G CA 1.455 46.593 45.100 0.064 0.000 0.771 52 G HN 0.818 nan 8.290 nan 0.000 0.545 53 A N 0.670 123.497 122.820 0.012 0.000 1.877 53 A HA 0.094 4.415 4.320 0.000 0.000 0.216 53 A C 2.446 180.020 177.584 -0.016 0.000 1.186 53 A CA 1.289 53.325 52.037 -0.002 0.000 0.620 53 A CB -0.426 18.571 19.000 -0.005 0.000 0.822 53 A HN 0.344 nan 8.150 nan 0.000 0.443 54 L N -0.544 120.660 121.223 -0.032 0.000 2.017 54 L HA -0.201 4.139 4.340 0.000 0.000 0.208 54 L C 2.574 179.408 176.870 -0.059 0.000 1.073 54 L CA 1.750 56.556 54.840 -0.056 0.000 0.745 54 L CB -0.740 41.261 42.059 -0.097 0.000 0.894 54 L HN 0.501 nan 8.230 nan 0.000 0.432 55 N N 0.751 119.421 118.700 -0.049 0.000 2.120 55 N HA -0.245 4.495 4.740 0.000 0.000 0.188 55 N C 1.808 177.301 175.510 -0.028 0.000 1.024 55 N CA 1.524 54.553 53.050 -0.035 0.000 0.852 55 N CB -0.076 38.440 38.487 0.049 0.000 1.003 55 N HN 0.157 nan 8.380 nan 0.000 0.424 56 K N -0.187 120.207 120.400 -0.009 0.000 2.063 56 K HA -0.097 4.223 4.320 0.000 0.000 0.208 56 K C 1.793 178.382 176.600 -0.019 0.000 1.048 56 K CA 1.372 57.653 56.287 -0.009 0.000 0.928 56 K CB -0.322 32.178 32.500 -0.000 0.000 0.713 56 K HN 0.240 nan 8.250 nan 0.000 0.442 57 A N 0.595 123.402 122.820 -0.022 0.000 2.019 57 A HA -0.130 4.190 4.320 0.000 0.000 0.219 57 A C 1.993 179.561 177.584 -0.026 0.000 1.164 57 A CA 2.082 54.107 52.037 -0.021 0.000 0.644 57 A CB -0.840 18.148 19.000 -0.020 0.000 0.805 57 A HN 0.624 nan 8.150 nan 0.000 0.449 58 T N -3.523 111.002 114.554 -0.049 0.000 3.169 58 T HA 0.124 4.474 4.350 0.000 0.000 0.250 58 T C 0.413 175.066 174.700 -0.078 0.000 1.111 58 T CA 0.494 62.548 62.100 -0.078 0.000 1.010 58 T CB -1.018 67.733 68.868 -0.194 0.000 0.984 58 T HN 0.607 nan 8.240 nan 0.000 0.537 59 N N 0.875 119.547 118.700 -0.046 0.000 2.721 59 N HA -0.192 4.549 4.740 0.000 0.000 0.249 59 N C 0.934 176.420 175.510 -0.040 0.000 1.072 59 N CA 0.431 53.462 53.050 -0.032 0.000 0.710 59 N CB -1.493 36.982 38.487 -0.020 0.000 0.993 59 N HN 0.817 nan 8.380 nan 0.000 0.547 60 G N -2.085 106.683 108.800 -0.053 0.000 2.184 60 G HA2 -0.236 3.725 3.960 0.000 0.000 0.264 60 G HA3 -0.236 3.725 3.960 0.000 0.000 0.264 60 G C 0.482 175.331 174.900 -0.084 0.000 0.975 60 G CA 0.627 45.701 45.100 -0.044 0.000 0.642 60 G HN 0.980 nan 8.290 nan 0.000 0.536 64 K N 1.048 121.476 120.400 0.047 0.000 2.026 64 K HA -0.147 4.173 4.320 0.000 0.000 0.208 64 K C 1.734 178.384 176.600 0.083 0.000 1.048 64 K CA 1.804 58.122 56.287 0.050 0.000 0.929 64 K CB -0.114 32.409 32.500 0.038 0.000 0.713 64 K HN 0.307 nan 8.250 nan 0.000 0.439 65 E N -0.131 120.141 120.200 0.121 0.000 2.077 65 E HA -0.156 4.194 4.350 0.000 0.000 0.193 65 E C 1.781 178.470 176.600 0.148 0.000 0.989 65 E CA 1.463 57.959 56.400 0.160 0.000 0.800 65 E CB 0.029 29.882 29.700 0.255 0.000 0.746 65 E HN 0.291 nan 8.360 nan 0.000 0.452 66 S N 1.023 116.799 115.700 0.127 0.000 2.368 66 S HA -0.140 4.331 4.470 0.000 0.000 0.224 66 S C 1.411 176.068 174.600 0.095 0.000 1.029 66 S CA 1.224 59.473 58.200 0.081 0.000 0.988 66 S CB -0.271 62.971 63.200 0.069 0.000 0.838 66 S HN 0.343 nan 8.310 nan 0.000 0.462 67 D N 1.628 122.067 120.400 0.066 0.000 2.123 67 D HA -0.107 4.533 4.640 0.000 0.000 0.196 67 D C 1.534 177.875 176.300 0.068 0.000 0.992 67 D CA 1.089 55.120 54.000 0.052 0.000 0.833 67 D CB -0.510 40.309 40.800 0.032 0.000 0.954 67 D HN 0.281 nan 8.370 nan 0.000 0.455 68 D N -0.402 120.048 120.400 0.083 0.000 2.117 68 D HA -0.163 4.477 4.640 0.000 0.000 0.197 68 D C 1.945 178.290 176.300 0.074 0.000 0.987 68 D CA 0.605 54.646 54.000 0.069 0.000 0.829 68 D CB -0.578 40.268 40.800 0.077 0.000 0.961 68 D HN 0.306 nan 8.370 nan 0.000 0.460 69 Y N 1.387 121.692 120.300 0.009 0.000 2.097 69 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 69 Y C 2.176 178.075 175.900 -0.002 0.000 1.152 69 Y CA 1.428 59.529 58.100 0.002 0.000 1.136 69 Y CB -0.169 38.286 38.460 -0.008 0.000 0.975 69 Y HN -0.124 nan 8.280 nan 0.000 0.498 70 I N 0.618 121.289 120.570 0.168 0.000 2.163 70 I HA -0.290 3.880 4.170 0.000 0.000 0.243 70 I C 2.336 178.439 176.117 -0.024 0.000 1.085 70 I CA 1.704 63.053 61.300 0.082 0.000 1.347 70 I CB -1.361 36.707 38.000 0.114 0.000 1.044 70 I HN 0.229 nan 8.210 nan 0.000 0.408 71 K N 1.305 121.697 120.400 -0.013 0.000 2.059 71 K HA -0.204 4.117 4.320 0.000 0.000 0.212 71 K C 1.855 178.414 176.600 -0.067 0.000 1.050 71 K CA 1.771 58.040 56.287 -0.029 0.000 0.927 71 K CB -0.421 32.072 32.500 -0.013 0.000 0.714 71 K HN 0.101 nan 8.250 nan 0.000 0.447 72 L N 0.085 121.240 121.223 -0.114 0.000 2.209 72 L HA 0.077 4.417 4.340 0.000 0.000 0.207 72 L C 0.991 177.743 176.870 -0.196 0.000 1.094 72 L CA 1.644 56.402 54.840 -0.137 0.000 0.790 72 L CB -0.684 41.291 42.059 -0.139 0.000 0.932 72 L HN 0.304 nan 8.230 nan 0.000 0.447 73 N N -1.692 116.815 118.700 -0.321 0.000 2.193 73 N HA 0.362 5.102 4.740 0.000 0.000 0.210 73 N C 0.677 176.056 175.510 -0.219 0.000 1.215 73 N CA 0.467 53.291 53.050 -0.378 0.000 0.901 73 N CB 0.976 38.962 38.487 -0.835 0.000 1.060 73 N HN 0.235 nan 8.380 nan 0.000 0.508 74 G N 1.689 110.406 108.800 -0.138 0.000 2.877 74 G HA2 -0.209 3.751 3.960 0.000 0.000 0.279 74 G HA3 -0.209 3.751 3.960 0.000 0.000 0.279 74 G C -2.709 172.225 174.900 0.057 0.000 1.431 74 G CA -0.967 44.121 45.100 -0.020 0.000 0.883 74 G HN 0.027 nan 8.290 nan 0.000 0.547 75 P HA 0.418 nan 4.420 nan 0.000 0.272 75 P C 0.794 178.122 177.300 0.047 0.000 1.230 75 P CA -0.382 62.744 63.100 0.044 0.000 0.788 75 P CB 0.436 32.099 31.700 -0.061 0.000 0.949 76 L N 0.320 121.558 121.223 0.025 0.000 2.505 76 L HA 0.304 4.644 4.340 0.000 0.000 0.226 76 L C 1.017 177.879 176.870 -0.014 0.000 1.211 76 L CA -0.052 54.807 54.840 0.032 0.000 0.828 76 L CB -0.070 42.003 42.059 0.023 0.000 1.331 76 L HN 0.324 nan 8.230 nan 0.000 0.513 77 T N -0.212 114.344 114.554 0.004 0.000 2.888 77 T HA 0.340 4.690 4.350 0.000 0.000 0.284 77 T C -0.358 174.343 174.700 0.001 0.000 1.017 77 T CA -0.535 61.562 62.100 -0.005 0.000 1.022 77 T CB 1.957 70.830 68.868 0.009 0.000 1.013 77 T HN 0.176 nan 8.240 nan 0.000 0.465 78 V N 2.686 122.597 119.914 -0.004 0.000 2.540 78 V HA 0.375 4.496 4.120 0.000 0.000 0.297 78 V C 1.565 177.666 176.094 0.013 0.000 1.024 78 V CA 1.445 63.751 62.300 0.010 0.000 1.105 78 V CB 0.113 31.940 31.823 0.007 0.000 0.938 78 V HN 1.282 nan 8.190 nan 0.000 0.482 79 G N 3.492 112.301 108.800 0.015 0.000 2.194 79 G HA2 -0.132 3.828 3.960 0.000 0.000 0.236 79 G HA3 -0.132 3.828 3.960 0.000 0.000 0.236 79 G C 0.476 175.386 174.900 0.017 0.000 0.987 79 G CA -0.053 45.050 45.100 0.005 0.000 0.635 79 G HN 1.316 nan 8.290 nan 0.000 0.520 80 G N -0.503 108.313 108.800 0.027 0.000 2.531 80 G HA2 0.874 4.834 3.960 0.000 0.000 0.313 80 G HA3 0.874 4.834 3.960 0.000 0.000 0.313 80 G C 0.039 174.968 174.900 0.049 0.000 1.238 80 G CA 0.663 45.786 45.100 0.038 0.000 0.994 80 G HN 1.745 nan 8.290 nan 0.000 0.493 81 S N -2.651 113.081 115.700 0.054 0.000 2.596 81 S HA 0.652 5.122 4.470 0.000 0.000 0.270 81 S C -0.571 174.051 174.600 0.036 0.000 1.155 81 S CA -0.454 57.779 58.200 0.055 0.000 0.827 81 S CB 1.089 64.331 63.200 0.069 0.000 1.130 81 S HN 1.792 nan 8.310 nan 0.000 0.467 82 C N 1.449 120.750 119.300 0.002 0.000 2.898 82 C HA 0.836 5.297 4.460 0.000 0.000 0.304 82 C C -0.788 174.199 174.990 -0.006 0.000 1.237 82 C CA -0.954 58.035 59.018 -0.047 0.000 1.529 82 C CB 0.993 28.552 27.740 -0.301 0.000 2.021 82 C HN 1.026 nan 8.230 nan 0.000 0.474 83 L N 2.910 124.136 121.223 0.005 0.000 2.272 83 L HA 0.718 5.058 4.340 0.000 0.000 0.289 83 L C -0.800 176.088 176.870 0.030 0.000 1.032 83 L CA -0.058 54.795 54.840 0.022 0.000 0.810 83 L CB 0.816 42.885 42.059 0.016 0.000 1.205 83 L HN 0.918 nan 8.230 nan 0.000 0.422 84 L N 2.225 123.489 121.223 0.069 0.000 2.194 84 L HA 0.443 4.783 4.340 0.000 0.000 0.248 84 L C 0.369 177.246 176.870 0.011 0.000 1.071 84 L CA -0.764 54.118 54.840 0.070 0.000 0.901 84 L CB 2.019 44.160 42.059 0.137 0.000 1.497 84 L HN 0.570 nan 8.230 nan 0.000 0.442 85 S N -0.505 115.160 115.700 -0.059 0.000 2.568 85 S HA 0.132 4.603 4.470 0.000 0.000 0.282 85 S C 0.901 175.373 174.600 -0.213 0.000 1.338 85 S CA 0.203 58.254 58.200 -0.248 0.000 1.045 85 S CB 0.953 63.796 63.200 -0.594 0.000 0.873 85 S HN 0.749 nan 8.310 nan 0.000 0.516 86 G N 2.535 111.228 108.800 -0.179 0.000 3.042 86 G HA2 0.193 4.153 3.960 0.000 0.000 0.212 86 G HA3 0.193 4.153 3.960 0.000 0.000 0.212 86 G C 0.644 175.553 174.900 0.015 0.000 1.166 86 G CA 0.183 45.247 45.100 -0.060 0.000 0.767 86 G HN 0.947 nan 8.290 nan 0.000 0.546 87 H N 1.100 120.162 119.070 -0.014 0.000 1.452 87 H HA -0.243 4.314 4.556 0.000 0.000 0.090 87 H C 1.600 176.917 175.328 -0.019 0.000 0.910 87 H CA 1.731 57.773 56.048 -0.010 0.000 1.901 87 H CB -1.249 28.510 29.762 -0.005 0.000 2.257 87 H HN 0.546 nan 8.280 nan 0.000 0.961 88 N N 2.426 121.211 118.700 0.140 0.000 2.398 88 N HA 0.038 4.778 4.740 0.000 0.000 0.188 88 N C 1.863 177.385 175.510 0.021 0.000 1.122 88 N CA 0.681 53.762 53.050 0.051 0.000 0.866 88 N CB 0.069 38.579 38.487 0.039 0.000 0.970 88 N HN 0.416 nan 8.380 nan 0.000 0.462 89 L N -0.350 120.889 121.223 0.027 0.000 2.202 89 L HA 0.357 4.698 4.340 0.000 0.000 0.205 89 L C 1.053 177.910 176.870 -0.021 0.000 1.083 89 L CA 0.677 55.515 54.840 -0.002 0.000 0.790 89 L CB -0.077 41.979 42.059 -0.006 0.000 0.942 89 L HN 0.259 nan 8.230 nan 0.000 0.452 90 A N -1.439 121.367 122.820 -0.023 0.000 2.564 90 A HA 0.279 4.599 4.320 0.000 0.000 0.291 90 A C 0.313 177.868 177.584 -0.048 0.000 1.102 90 A CA -0.521 51.492 52.037 -0.040 0.000 0.660 90 A CB 0.980 19.955 19.000 -0.042 0.000 1.283 90 A HN -0.065 nan 8.150 nan 0.000 0.430 91 K N -0.236 120.134 120.400 -0.051 0.000 2.026 91 K HA -0.026 4.294 4.320 0.000 0.000 0.208 91 K C 0.062 176.618 176.600 -0.073 0.000 1.048 91 K CA 1.572 57.824 56.287 -0.058 0.000 0.929 91 K CB -0.158 32.315 32.500 -0.046 0.000 0.713 91 K HN 0.537 nan 8.250 nan 0.000 0.439 92 K N -0.323 120.037 120.400 -0.067 0.000 2.375 92 K HA 0.280 4.600 4.320 0.000 0.000 0.249 92 K C -1.642 174.903 176.600 -0.091 0.000 0.942 92 K CA -0.854 55.390 56.287 -0.072 0.000 0.806 92 K CB 2.402 34.869 32.500 -0.055 0.000 1.227 92 K HN 0.042 nan 8.250 nan 0.000 0.430 93 C N 3.680 122.918 119.300 -0.104 0.000 2.319 93 C HA 0.493 4.953 4.460 0.000 0.000 0.323 93 C C -0.861 173.997 174.990 -0.220 0.000 1.277 93 C CA -0.826 58.068 59.018 -0.205 0.000 1.517 93 C CB -0.255 27.313 27.740 -0.286 0.000 2.206 93 C HN 0.771 nan 8.230 nan 0.000 0.486 94 L N 7.794 128.872 121.223 -0.241 0.000 2.268 94 L HA 0.426 4.766 4.340 0.000 0.000 0.289 94 L C 0.118 176.857 176.870 -0.219 0.000 1.064 94 L CA 0.456 55.194 54.840 -0.169 0.000 0.824 94 L CB -0.149 41.812 42.059 -0.163 0.000 1.202 94 L HN 0.664 nan 8.230 nan 0.000 0.433 95 H N 5.096 124.118 119.070 -0.079 0.000 2.864 95 H HA 0.289 4.845 4.556 0.000 0.000 0.281 95 H C -0.674 174.640 175.328 -0.023 0.000 1.093 95 H CA -0.234 55.782 56.048 -0.053 0.000 1.453 95 H CB 0.824 30.558 29.762 -0.047 0.000 1.462 95 H HN 0.335 nan 8.280 nan 0.000 0.480 96 V N 4.823 124.781 119.914 0.073 0.000 2.495 96 V HA 0.128 4.249 4.120 0.000 0.000 0.298 96 V C 0.227 176.357 176.094 0.061 0.000 1.031 96 V CA -0.861 61.486 62.300 0.079 0.000 0.871 96 V CB 2.252 34.156 31.823 0.133 0.000 0.988 96 V HN 0.423 nan 8.190 nan 0.000 0.432 97 V N 4.372 124.322 119.914 0.059 0.000 2.318 97 V HA 0.564 4.684 4.120 0.000 0.000 0.271 97 V C 0.915 177.043 176.094 0.057 0.000 1.030 97 V CA -0.182 62.167 62.300 0.082 0.000 0.844 97 V CB 1.019 32.889 31.823 0.078 0.000 1.015 97 V HN 0.975 nan 8.190 nan 0.000 0.460 98 G N 6.228 115.064 108.800 0.060 0.000 2.537 98 G HA2 0.553 4.514 3.960 0.000 0.000 0.273 98 G HA3 0.553 4.514 3.960 0.000 0.000 0.273 98 G C -2.575 172.436 174.900 0.185 0.000 1.189 98 G CA -1.329 43.794 45.100 0.038 0.000 0.881 98 G HN 0.525 nan 8.290 nan 0.000 0.535 99 P HA 0.031 nan 4.420 nan 0.000 0.271 99 P C -0.691 176.697 177.300 0.147 0.000 1.216 99 P CA -0.440 62.720 63.100 0.099 0.000 0.776 99 P CB 0.945 32.676 31.700 0.052 0.000 0.881 100 N N 2.963 121.636 118.700 -0.044 0.000 2.500 100 N HA 0.086 4.826 4.740 0.000 0.000 0.236 100 N C 0.910 176.355 175.510 -0.108 0.000 1.022 100 N CA -0.272 52.629 53.050 -0.247 0.000 0.935 100 N CB -0.045 38.032 38.487 -0.683 0.000 1.147 100 N HN 0.101 nan 8.380 nan 0.000 0.512 101 L N 3.625 124.837 121.223 -0.018 0.000 2.131 101 L HA -0.054 4.286 4.340 0.000 0.000 0.210 101 L C 1.552 178.405 176.870 -0.028 0.000 1.092 101 L CA 1.322 56.159 54.840 -0.005 0.000 0.759 101 L CB -0.494 41.583 42.059 0.029 0.000 0.903 101 L HN 0.603 nan 8.230 nan 0.000 0.435 102 N N -0.953 117.717 118.700 -0.049 0.000 2.512 102 N HA -0.010 4.730 4.740 0.000 0.000 0.183 102 N C 1.355 176.822 175.510 -0.072 0.000 1.073 102 N CA 0.591 53.611 53.050 -0.050 0.000 0.911 102 N CB 0.000 38.462 38.487 -0.042 0.000 0.964 102 N HN 0.329 nan 8.380 nan 0.000 0.447 103 A N -0.000 122.757 122.820 -0.104 0.000 2.423 103 A HA 0.459 4.779 4.320 0.000 0.000 0.246 103 A C 1.372 178.922 177.584 -0.057 0.000 1.278 103 A CA 0.246 52.229 52.037 -0.090 0.000 0.903 103 A CB -0.236 18.686 19.000 -0.130 0.000 0.997 103 A HN 0.213 nan 8.150 nan 0.000 0.510 104 G N -0.116 108.658 108.800 -0.043 0.000 2.160 104 G HA2 -0.247 3.714 3.960 0.000 0.000 0.251 104 G HA3 -0.247 3.714 3.960 0.000 0.000 0.251 104 G C -0.157 174.730 174.900 -0.021 0.000 1.008 104 G CA 0.436 45.521 45.100 -0.025 0.000 0.724 104 G HN 0.647 nan 8.290 nan 0.000 0.514 105 E N 0.299 120.483 120.200 -0.028 0.000 2.343 105 E HA 0.387 4.737 4.350 0.000 0.000 0.269 105 E C -0.101 176.498 176.600 -0.001 0.000 1.047 105 E CA -0.605 55.785 56.400 -0.017 0.000 0.874 105 E CB 0.841 30.526 29.700 -0.024 0.000 1.033 105 E HN 0.234 nan 8.360 nan 0.000 0.409 106 D N 2.337 122.739 120.400 0.004 0.000 2.390 106 D HA -0.035 4.606 4.640 0.000 0.000 0.249 106 D C 0.616 176.927 176.300 0.017 0.000 1.144 106 D CA 0.137 54.143 54.000 0.009 0.000 0.880 106 D CB 0.766 41.570 40.800 0.008 0.000 1.182 106 D HN 0.488 nan 8.370 nan 0.000 0.451 107 I N 2.780 123.363 120.570 0.022 0.000 2.567 107 I HA -0.238 3.932 4.170 0.000 0.000 0.257 107 I C 1.300 177.435 176.117 0.031 0.000 1.184 107 I CA 0.799 62.119 61.300 0.032 0.000 1.451 107 I CB 0.195 38.216 38.000 0.035 0.000 1.089 107 I HN 0.433 nan 8.210 nan 0.000 0.441 108 Q N 0.522 120.335 119.800 0.023 0.000 2.291 108 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 108 Q C 2.113 178.125 176.000 0.020 0.000 0.976 108 Q CA 1.127 56.943 55.803 0.021 0.000 0.875 108 Q CB -0.436 28.311 28.738 0.015 0.000 0.927 108 Q HN 0.551 nan 8.270 nan 0.000 0.450 109 L N -0.137 121.096 121.223 0.016 0.000 2.450 109 L HA -0.157 4.183 4.340 0.000 0.000 0.224 109 L C 1.813 178.680 176.870 -0.004 0.000 1.149 109 L CA 0.026 54.871 54.840 0.008 0.000 0.816 109 L CB -0.313 41.752 42.059 0.009 0.000 0.932 109 L HN 0.172 nan 8.230 nan 0.000 0.449 110 L N 0.192 121.418 121.223 0.005 0.000 2.191 110 L HA -0.219 4.121 4.340 0.000 0.000 0.212 110 L C 2.458 179.350 176.870 0.037 0.000 1.103 110 L CA 1.629 56.460 54.840 -0.015 0.000 0.769 110 L CB -0.778 41.318 42.059 0.062 0.000 0.908 110 L HN 0.244 nan 8.230 nan 0.000 0.438 111 K N -0.713 119.717 120.400 0.051 0.000 2.002 111 K HA -0.168 4.153 4.320 0.000 0.000 0.209 111 K C 2.053 178.669 176.600 0.027 0.000 1.048 111 K CA 1.411 57.731 56.287 0.054 0.000 0.930 111 K CB -0.138 32.380 32.500 0.030 0.000 0.714 111 K HN 0.263 nan 8.250 nan 0.000 0.438 112 A N 1.204 124.029 122.820 0.009 0.000 1.917 112 A HA -0.190 4.130 4.320 0.000 0.000 0.219 112 A C 2.359 179.934 177.584 -0.015 0.000 1.182 112 A CA 2.223 54.262 52.037 0.004 0.000 0.633 112 A CB -1.007 17.997 19.000 0.006 0.000 0.819 112 A HN 0.552 nan 8.150 nan 0.000 0.448 113 A N -1.356 121.424 122.820 -0.067 0.000 1.851 113 A HA -0.145 4.175 4.320 0.000 0.000 0.216 113 A C 2.122 179.577 177.584 -0.215 0.000 1.195 113 A CA 1.628 53.580 52.037 -0.142 0.000 0.622 113 A CB -0.984 17.862 19.000 -0.256 0.000 0.831 113 A HN 0.634 nan 8.150 nan 0.000 0.444 114 Y N 0.089 120.240 120.300 -0.250 0.000 2.333 114 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 114 Y C 2.579 178.300 175.900 -0.298 0.000 1.144 114 Y CA 1.028 58.792 58.100 -0.561 0.000 1.228 114 Y CB 0.032 38.170 38.460 -0.537 0.000 0.985 114 Y HN 0.323 nan 8.280 nan 0.000 0.542 115 E N 0.362 120.574 120.200 0.020 0.000 2.160 115 E HA -0.220 4.131 4.350 0.000 0.000 0.195 115 E C 1.558 178.224 176.600 0.109 0.000 0.991 115 E CA 0.862 57.293 56.400 0.052 0.000 0.810 115 E CB -0.370 29.353 29.700 0.038 0.000 0.742 115 E HN 0.630 nan 8.360 nan 0.000 0.466 116 N N 0.342 119.128 118.700 0.142 0.000 2.192 116 N HA -0.152 4.588 4.740 0.000 0.000 0.188 116 N C 1.800 177.499 175.510 0.316 0.000 1.013 116 N CA 0.834 54.005 53.050 0.202 0.000 0.863 116 N CB -0.428 38.180 38.487 0.201 0.000 0.990 116 N HN 0.285 nan 8.380 nan 0.000 0.430 117 F N 1.500 121.482 119.950 0.052 0.000 2.269 117 F HA -0.060 4.467 4.527 0.000 0.000 0.301 117 F C 1.793 177.610 175.800 0.028 0.000 1.082 117 F CA 0.124 58.153 58.000 0.048 0.000 1.360 117 F CB -0.046 39.005 39.000 0.085 0.000 1.041 117 F HN 0.018 nan 8.300 nan 0.000 0.512 118 N N 0.211 119.044 118.700 0.222 0.000 2.519 118 N HA -0.127 4.614 4.740 0.000 0.000 0.186 118 N C 1.776 177.336 175.510 0.084 0.000 1.062 118 N CA 1.266 54.387 53.050 0.119 0.000 0.910 118 N CB -0.418 38.118 38.487 0.082 0.000 0.958 118 N HN 0.253 nan 8.380 nan 0.000 0.445 119 S N -0.979 114.773 115.700 0.087 0.000 2.562 119 S HA 0.090 4.560 4.470 0.000 0.000 0.221 119 S C 0.575 175.197 174.600 0.036 0.000 0.975 119 S CA 0.055 58.288 58.200 0.056 0.000 0.918 119 S CB 0.350 63.583 63.200 0.055 0.000 0.772 119 S HN 0.037 nan 8.310 nan 0.000 0.531 120 Q N 1.240 121.061 119.800 0.034 0.000 2.397 120 Q HA 0.259 4.599 4.340 0.000 0.000 0.275 120 Q C -0.257 175.756 176.000 0.021 0.000 1.090 120 Q CA -0.367 55.443 55.803 0.013 0.000 0.809 120 Q CB 1.976 30.702 28.738 -0.020 0.000 1.362 120 Q HN 0.384 nan 8.270 nan 0.000 0.431 121 D N 0.602 121.014 120.400 0.020 0.000 2.149 121 D HA -0.029 4.612 4.640 0.000 0.000 0.201 121 D C 0.429 176.750 176.300 0.034 0.000 0.972 121 D CA 1.141 55.157 54.000 0.027 0.000 0.835 121 D CB 0.605 41.422 40.800 0.028 0.000 0.966 121 D HN 0.441 nan 8.370 nan 0.000 0.476 122 I N -0.311 120.284 120.570 0.040 0.000 2.607 122 I HA 0.343 4.513 4.170 0.000 0.000 0.290 122 I C -1.445 174.700 176.117 0.047 0.000 1.129 122 I CA -0.918 60.423 61.300 0.069 0.000 1.042 122 I CB 2.236 40.317 38.000 0.136 0.000 1.242 122 I HN -0.199 nan 8.210 nan 0.000 0.421 123 L N 6.178 127.405 121.223 0.007 0.000 2.445 123 L HA 0.564 4.904 4.340 0.000 0.000 0.262 123 L C -0.995 175.841 176.870 -0.057 0.000 0.974 123 L CA -0.556 54.250 54.840 -0.057 0.000 0.822 123 L CB 1.990 43.921 42.059 -0.213 0.000 1.339 123 L HN 0.372 nan 8.230 nan 0.000 0.409 124 L N 2.511 123.742 121.223 0.013 0.000 2.282 124 L HA 0.963 5.303 4.340 0.000 0.000 0.288 124 L C -0.387 176.474 176.870 -0.014 0.000 1.033 124 L CA -0.003 54.874 54.840 0.061 0.000 0.807 124 L CB 1.023 43.225 42.059 0.239 0.000 1.209 124 L HN 0.781 nan 8.230 nan 0.000 0.423 125 A N 6.411 129.245 122.820 0.023 0.000 2.556 125 A HA 0.957 5.277 4.320 0.000 0.000 0.294 125 A C -2.978 174.669 177.584 0.104 0.000 1.091 125 A CA -1.256 50.792 52.037 0.018 0.000 0.704 125 A CB 1.684 20.689 19.000 0.009 0.000 1.300 125 A HN 0.549 nan 8.150 nan 0.000 0.406 126 P HA 0.487 nan 4.420 nan 0.000 0.280 126 P C -0.687 176.718 177.300 0.175 0.000 1.272 126 P CA -0.502 62.657 63.100 0.099 0.000 0.819 126 P CB 0.662 32.382 31.700 0.033 0.000 1.122 127 L N 0.569 121.882 121.223 0.150 0.000 2.416 127 L HA 0.208 4.548 4.340 0.000 0.000 0.272 127 L C 0.825 177.762 176.870 0.111 0.000 1.161 127 L CA -0.435 54.523 54.840 0.197 0.000 0.845 127 L CB -0.239 41.908 42.059 0.147 0.000 1.119 127 L HN 0.208 nan 8.230 nan 0.000 0.464 128 L N 2.786 124.065 121.223 0.092 0.000 2.418 128 L HA 0.193 4.533 4.340 0.000 0.000 0.265 128 L C 1.152 177.986 176.870 -0.060 0.000 1.143 128 L CA -0.201 54.574 54.840 -0.108 0.000 0.809 128 L CB 1.148 42.984 42.059 -0.371 0.000 1.124 128 L HN 0.819 nan 8.230 nan 0.000 0.456 129 S N -0.327 115.301 115.700 -0.121 0.000 3.382 129 S HA -0.201 4.269 4.470 0.000 0.000 0.293 129 S C 0.284 174.943 174.600 0.098 0.000 1.262 129 S CA 0.818 59.060 58.200 0.069 0.000 0.969 129 S CB -1.371 61.917 63.200 0.147 0.000 1.136 129 S HN 0.869 nan 8.310 nan 0.000 0.635 130 A N 0.952 123.777 122.820 0.009 0.000 2.275 130 A HA 0.841 5.161 4.320 0.000 0.000 0.282 130 A C 1.607 179.229 177.584 0.064 0.000 1.275 130 A CA 0.588 52.653 52.037 0.046 0.000 0.842 130 A CB -0.569 18.451 19.000 0.032 0.000 1.280 130 A HN 1.937 nan 8.150 nan 0.000 0.508 131 G N -0.787 108.054 108.800 0.069 0.000 2.596 131 G HA2 -0.289 3.671 3.960 0.000 0.000 0.295 131 G HA3 -0.289 3.671 3.960 0.000 0.000 0.295 131 G C 0.848 175.831 174.900 0.139 0.000 1.240 131 G CA 1.283 46.435 45.100 0.087 0.000 0.985 131 G HN 1.957 nan 8.290 nan 0.000 0.555 132 I N -1.830 118.850 120.570 0.183 0.000 3.444 132 I HA 0.365 4.535 4.170 0.000 0.000 0.287 132 I C 2.197 178.459 176.117 0.242 0.000 1.302 132 I CA 0.883 62.291 61.300 0.179 0.000 1.368 132 I CB -0.381 37.699 38.000 0.133 0.000 1.048 132 I HN 0.312 nan 8.210 nan 0.000 0.487 133 F N 2.583 122.548 119.950 0.026 0.000 2.451 133 F HA 0.087 4.614 4.527 0.001 0.000 0.299 133 F C 2.161 177.974 175.800 0.020 0.000 1.101 133 F CA 0.867 58.881 58.000 0.022 0.000 1.436 133 F CB 0.033 39.045 39.000 0.021 0.000 1.074 133 F HN 0.428 nan 8.300 nan 0.000 0.553 134 G N 0.189 109.104 108.800 0.191 0.000 2.176 134 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 134 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 134 G C 0.226 175.181 174.900 0.092 0.000 0.979 134 G CA -0.112 45.052 45.100 0.106 0.000 0.641 134 G HN 0.607 nan 8.290 nan 0.000 0.530 135 A N 0.299 123.187 122.820 0.113 0.000 2.354 135 A HA 0.646 4.967 4.320 0.000 0.000 0.269 135 A C 0.609 178.237 177.584 0.074 0.000 1.109 135 A CA -0.032 52.057 52.037 0.087 0.000 0.800 135 A CB 0.395 19.452 19.000 0.095 0.000 1.045 135 A HN 0.396 nan 8.150 nan 0.000 0.489 136 K N 2.977 123.412 120.400 0.059 0.000 2.416 136 K HA 0.147 4.467 4.320 0.000 0.000 0.283 136 K C -1.861 174.772 176.600 0.056 0.000 1.037 136 K CA -1.220 55.098 56.287 0.051 0.000 0.995 136 K CB 0.619 33.143 32.500 0.039 0.000 0.938 136 K HN 0.390 nan 8.250 nan 0.000 0.475 137 P HA -0.171 nan 4.420 nan 0.000 0.218 137 P C 1.072 178.403 177.300 0.052 0.000 1.149 137 P CA 0.608 63.745 63.100 0.062 0.000 0.817 137 P CB 0.223 31.959 31.700 0.060 0.000 0.785 138 L N -0.194 121.052 121.223 0.039 0.000 2.131 138 L HA -0.165 4.176 4.340 0.000 0.000 0.210 138 L C 2.228 179.109 176.870 0.018 0.000 1.092 138 L CA 1.872 56.726 54.840 0.024 0.000 0.759 138 L CB -1.529 40.541 42.059 0.018 0.000 0.903 138 L HN 0.053 nan 8.230 nan 0.000 0.435 139 Q N -2.093 117.725 119.800 0.029 0.000 2.083 139 Q HA -0.161 4.179 4.340 0.000 0.000 0.198 139 Q C 2.362 178.387 176.000 0.042 0.000 0.969 139 Q CA 1.509 57.329 55.803 0.028 0.000 0.838 139 Q CB -0.235 28.523 28.738 0.034 0.000 0.900 139 Q HN 0.466 nan 8.270 nan 0.000 0.436 140 S N 1.020 116.765 115.700 0.075 0.000 2.370 140 S HA -0.155 4.315 4.470 0.000 0.000 0.226 140 S C 1.902 176.538 174.600 0.059 0.000 1.033 140 S CA 0.889 59.176 58.200 0.145 0.000 1.011 140 S CB -0.164 63.141 63.200 0.176 0.000 0.852 140 S HN 0.296 nan 8.310 nan 0.000 0.457 141 L N 1.727 122.954 121.223 0.007 0.000 2.046 141 L HA -0.058 4.282 4.340 0.000 0.000 0.208 141 L C 2.371 179.157 176.870 -0.141 0.000 1.077 141 L CA 1.919 56.713 54.840 -0.078 0.000 0.747 141 L CB -0.913 41.128 42.059 -0.029 0.000 0.896 141 L HN 0.381 nan 8.230 nan 0.000 0.432 142 Q N -1.352 118.399 119.800 -0.083 0.000 2.124 142 Q HA -0.161 4.180 4.340 0.000 0.000 0.202 142 Q C 2.134 178.058 176.000 -0.128 0.000 0.977 142 Q CA 1.831 57.582 55.803 -0.086 0.000 0.850 142 Q CB -0.177 28.536 28.738 -0.042 0.000 0.901 142 Q HN 0.477 nan 8.270 nan 0.000 0.429 143 V N 0.093 119.932 119.914 -0.124 0.000 2.427 143 V HA -0.283 3.838 4.120 0.000 0.000 0.248 143 V C 2.349 178.212 176.094 -0.385 0.000 1.051 143 V CA 1.443 63.663 62.300 -0.133 0.000 1.048 143 V CB -0.580 31.267 31.823 0.041 0.000 0.666 143 V HN 0.588 nan 8.190 nan 0.000 0.456 144 C N 0.041 118.855 119.300 -0.810 0.000 2.413 144 C HA -0.144 4.316 4.460 0.000 0.000 0.276 144 C C 2.741 177.410 174.990 -0.535 0.000 1.236 144 C CA 1.486 59.771 59.018 -1.221 0.000 1.735 144 C CB -0.869 26.083 27.740 -1.314 0.000 2.031 144 C HN 0.406 nan 8.230 nan 0.000 0.474 145 V N 1.073 120.783 119.914 -0.341 0.000 2.392 145 V HA -0.211 3.909 4.120 0.000 0.000 0.249 145 V C 2.695 178.694 176.094 -0.158 0.000 1.059 145 V CA 2.050 64.229 62.300 -0.203 0.000 1.051 145 V CB -0.737 31.003 31.823 -0.137 0.000 0.658 145 V HN 0.595 nan 8.190 nan 0.000 0.455 146 Q N -0.723 118.984 119.800 -0.154 0.000 2.297 146 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 146 Q C 2.084 178.025 176.000 -0.098 0.000 0.962 146 Q CA 1.580 57.321 55.803 -0.104 0.000 0.879 146 Q CB -0.090 28.601 28.738 -0.079 0.000 0.947 146 Q HN 0.665 nan 8.270 nan 0.000 0.462 147 T N -0.786 113.685 114.554 -0.138 0.000 3.026 147 T HA 0.143 4.494 4.350 0.000 0.000 0.245 147 T C 0.649 175.296 174.700 -0.088 0.000 1.004 147 T CA -0.131 61.910 62.100 -0.097 0.000 1.069 147 T CB 0.635 69.455 68.868 -0.080 0.000 1.005 147 T HN -0.109 nan 8.240 nan 0.000 0.472 148 V N 2.949 122.779 119.914 -0.140 0.000 2.555 148 V HA 0.286 4.406 4.120 0.000 0.000 0.286 148 V C 0.906 176.972 176.094 -0.047 0.000 1.044 148 V CA 0.197 62.451 62.300 -0.075 0.000 1.026 148 V CB 1.210 32.982 31.823 -0.085 0.000 0.981 148 V HN 0.331 nan 8.190 nan 0.000 0.480 149 R N 1.375 121.870 120.500 -0.008 0.000 2.344 149 R HA 0.129 4.469 4.340 0.000 0.000 0.209 149 R C 0.966 177.261 176.300 -0.007 0.000 0.886 149 R CA 0.291 56.383 56.100 -0.013 0.000 1.040 149 R CB 0.543 30.841 30.300 -0.003 0.000 1.114 149 R HN 0.862 nan 8.270 nan 0.000 0.547 150 T N -1.175 113.387 114.554 0.014 0.000 2.867 150 T HA 0.247 4.597 4.350 0.000 0.000 0.286 150 T C 0.199 174.883 174.700 -0.027 0.000 1.022 150 T CA -0.799 61.307 62.100 0.010 0.000 0.933 150 T CB 0.928 69.819 68.868 0.039 0.000 1.280 150 T HN -0.234 nan 8.240 nan 0.000 0.566 151 Q N 0.803 120.581 119.800 -0.037 0.000 2.360 151 Q HA 0.519 4.860 4.340 0.000 0.000 0.254 151 Q C -1.022 174.874 176.000 -0.175 0.000 0.975 151 Q CA -0.400 55.325 55.803 -0.130 0.000 0.912 151 Q CB 1.364 30.072 28.738 -0.050 0.000 1.212 151 Q HN 0.531 nan 8.270 nan 0.000 0.452 152 V N 4.803 124.546 119.914 -0.286 0.000 2.495 152 V HA 0.437 4.557 4.120 0.000 0.000 0.298 152 V C -1.590 174.176 176.094 -0.547 0.000 1.031 152 V CA -0.618 61.545 62.300 -0.229 0.000 0.871 152 V CB 1.097 32.951 31.823 0.051 0.000 0.988 152 V HN 0.631 nan 8.190 nan 0.000 0.432 153 Y N 6.420 126.457 120.300 -0.439 0.000 2.342 153 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 153 Y C 0.368 176.184 175.900 -0.140 0.000 0.965 153 Y CA -0.501 57.258 58.100 -0.569 0.000 1.159 153 Y CB 1.508 39.154 38.460 -1.356 0.000 1.157 153 Y HN 0.462 nan 8.280 nan 0.000 0.486 154 I N 3.583 124.252 120.570 0.166 0.000 2.354 154 I HA 0.580 4.750 4.170 0.000 0.000 0.292 154 I C -0.200 176.084 176.117 0.278 0.000 0.989 154 I CA -0.825 60.596 61.300 0.201 0.000 1.188 154 I CB 1.370 39.455 38.000 0.142 0.000 1.342 154 I HN 0.640 nan 8.210 nan 0.000 0.457 155 A N 7.041 129.984 122.820 0.205 0.000 2.271 155 A HA 0.731 5.051 4.320 0.000 0.000 0.317 155 A C -0.505 177.130 177.584 0.085 0.000 1.245 155 A CA -0.505 51.616 52.037 0.141 0.000 0.857 155 A CB 0.978 20.055 19.000 0.128 0.000 1.175 155 A HN 0.568 nan 8.150 nan 0.000 0.512 156 V N 1.214 121.158 119.914 0.050 0.000 2.540 156 V HA 0.609 4.729 4.120 0.000 0.000 0.302 156 V C -0.519 175.573 176.094 -0.005 0.000 1.035 156 V CA -1.049 61.278 62.300 0.044 0.000 0.873 156 V CB 1.858 33.733 31.823 0.086 0.000 0.992 156 V HN 0.821 nan 8.190 nan 0.000 0.428 157 N N 1.747 120.447 118.700 0.000 0.000 3.301 157 N HA 0.321 5.062 4.740 0.000 0.000 0.289 157 N C -0.801 174.709 175.510 -0.000 0.000 1.343 157 N CA -0.126 52.913 53.050 -0.019 0.000 1.136 157 N CB 0.741 39.219 38.487 -0.014 0.000 1.402 157 N HN 0.851 nan 8.380 nan 0.000 0.516 158 D N 0.608 121.014 120.400 0.010 0.000 2.337 158 D HA 0.096 4.736 4.640 0.000 0.000 0.238 158 D C 0.434 176.773 176.300 0.066 0.000 1.331 158 D CA -0.326 53.697 54.000 0.039 0.000 0.967 158 D CB 1.234 42.066 40.800 0.055 0.000 1.382 158 D HN 0.254 nan 8.370 nan 0.000 0.549 159 K N 1.862 122.290 120.400 0.047 0.000 2.057 159 K HA -0.114 4.207 4.320 0.000 0.000 0.207 159 K C 1.752 178.419 176.600 0.113 0.000 1.049 159 K CA 1.470 57.804 56.287 0.078 0.000 0.931 159 K CB 0.149 32.675 32.500 0.042 0.000 0.714 159 K HN 0.344 nan 8.250 nan 0.000 0.440 160 A N 1.385 124.250 122.820 0.074 0.000 1.908 160 A HA -0.192 4.128 4.320 0.000 0.000 0.218 160 A C 2.063 179.688 177.584 0.069 0.000 1.181 160 A CA 1.671 53.745 52.037 0.062 0.000 0.627 160 A CB -0.653 18.373 19.000 0.044 0.000 0.818 160 A HN 0.424 nan 8.150 nan 0.000 0.445 161 L N -1.898 119.374 121.223 0.082 0.000 2.027 161 L HA -0.100 4.240 4.340 0.000 0.000 0.206 161 L C 2.329 179.256 176.870 0.094 0.000 1.074 161 L CA 2.445 57.331 54.840 0.077 0.000 0.745 161 L CB -0.900 41.208 42.059 0.080 0.000 0.898 161 L HN 0.478 nan 8.230 nan 0.000 0.433 162 Y N 0.512 120.815 120.300 0.004 0.000 2.165 162 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 162 Y C 2.391 178.292 175.900 0.001 0.000 1.155 162 Y CA 2.121 60.220 58.100 -0.003 0.000 1.164 162 Y CB -0.077 38.375 38.460 -0.012 0.000 0.978 162 Y HN 0.301 nan 8.280 nan 0.000 0.513 163 E N -0.099 120.136 120.200 0.059 0.000 2.208 163 E HA -0.209 4.141 4.350 0.000 0.000 0.193 163 E C 2.052 178.613 176.600 -0.064 0.000 0.988 163 E CA 1.113 57.494 56.400 -0.031 0.000 0.828 163 E CB -0.269 29.463 29.700 0.054 0.000 0.763 163 E HN 0.539 nan 8.360 nan 0.000 0.478 164 Q N 0.752 120.533 119.800 -0.030 0.000 2.079 164 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 164 Q C 2.126 178.095 176.000 -0.052 0.000 0.974 164 Q CA 1.013 56.800 55.803 -0.027 0.000 0.840 164 Q CB -0.217 28.519 28.738 -0.003 0.000 0.898 164 Q HN 0.069 nan 8.270 nan 0.000 0.430 165 V N -0.417 119.446 119.914 -0.086 0.000 2.343 165 V HA -0.141 3.979 4.120 0.000 0.000 0.247 165 V C 1.364 177.388 176.094 -0.117 0.000 1.051 165 V CA 0.942 63.184 62.300 -0.096 0.000 1.036 165 V CB -0.379 31.378 31.823 -0.110 0.000 0.654 165 V HN 0.147 nan 8.190 nan 0.000 0.451 169 Y N 2.825 123.084 120.300 -0.069 0.000 2.128 169 Y HA -0.099 4.451 4.550 0.000 0.000 0.284 169 Y C 2.098 177.969 175.900 -0.048 0.000 1.154 169 Y CA 1.879 59.942 58.100 -0.061 0.000 1.149 169 Y CB -0.408 38.006 38.460 -0.075 0.000 0.976 169 Y HN -0.041 nan 8.280 nan 0.000 0.505 170 L N -0.127 121.060 121.223 -0.061 0.000 2.046 170 L HA -0.242 4.098 4.340 0.000 0.000 0.208 170 L C 2.057 178.838 176.870 -0.149 0.000 1.077 170 L CA 1.611 56.373 54.840 -0.129 0.000 0.747 170 L CB -0.673 41.382 42.059 -0.006 0.000 0.896 170 L HN 0.191 nan 8.230 nan 0.000 0.432 171 D N -0.117 120.227 120.400 -0.094 0.000 2.218 171 D HA -0.138 4.502 4.640 0.000 0.000 0.204 171 D C 1.690 177.926 176.300 -0.107 0.000 0.976 171 D CA 0.932 54.883 54.000 -0.081 0.000 0.853 171 D CB -0.230 40.541 40.800 -0.049 0.000 0.939 171 D HN 0.291 nan 8.370 nan 0.000 0.481 172 N N -0.182 118.427 118.700 -0.151 0.000 2.353 172 N HA 0.073 4.813 4.740 0.000 0.000 0.185 172 N C 0.835 176.225 175.510 -0.200 0.000 1.098 172 N CA -0.019 52.940 53.050 -0.151 0.000 0.872 172 N CB 0.495 38.908 38.487 -0.124 0.000 0.970 172 N HN 0.227 nan 8.380 nan 0.000 0.467 173 L N 0.000 121.058 121.223 -0.275 0.000 2.949 173 L HA 0.000 4.340 4.340 0.000 0.000 0.249 173 L CA 0.000 54.685 54.840 -0.257 0.000 0.813 173 L CB 0.000 41.884 42.059 -0.292 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502