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 1kqc_1_D DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 3 I N 3.792 124.353 120.570 -0.015 0.000 2.546 3 I HA 0.015 4.185 4.170 -0.000 0.000 0.255 3 I C 1.338 177.447 176.117 -0.014 0.000 1.163 3 I CA 0.897 62.186 61.300 -0.017 0.000 1.457 3 I CB -0.026 37.964 38.000 -0.017 0.000 1.092 3 I HN 0.600 nan 8.210 nan 0.000 0.434 4 I N -0.213 120.351 120.570 -0.010 0.000 2.439 4 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 4 I C 2.445 178.557 176.117 -0.009 0.000 1.139 4 I CA 0.968 62.264 61.300 -0.008 0.000 1.438 4 I CB -1.636 36.361 38.000 -0.005 0.000 1.085 4 I HN 0.161 nan 8.210 nan 0.000 0.427 5 S N 0.932 116.626 115.700 -0.011 0.000 2.368 5 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 5 S C 2.280 176.872 174.600 -0.013 0.000 1.030 5 S CA 1.069 59.262 58.200 -0.011 0.000 0.999 5 S CB -0.353 62.841 63.200 -0.011 0.000 0.844 5 S HN 0.256 nan 8.310 nan 0.000 0.459 6 V N 2.121 122.026 119.914 -0.016 0.000 2.343 6 V HA -0.196 3.923 4.120 -0.000 0.000 0.247 6 V C 2.662 178.745 176.094 -0.018 0.000 1.051 6 V CA 1.670 63.958 62.300 -0.020 0.000 1.036 6 V CB -1.255 30.551 31.823 -0.028 0.000 0.654 6 V HN 0.544 nan 8.190 nan 0.000 0.451 7 A N -0.261 122.550 122.820 -0.016 0.000 1.933 7 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 7 A C 2.131 179.711 177.584 -0.007 0.000 1.175 7 A CA 1.658 53.688 52.037 -0.012 0.000 0.628 7 A CB -0.473 18.522 19.000 -0.008 0.000 0.814 7 A HN 0.537 nan 8.150 nan 0.000 0.444 8 L N -1.821 119.398 121.223 -0.007 0.000 2.492 8 L HA 0.049 4.389 4.340 -0.000 0.000 0.223 8 L C 2.228 179.093 176.870 -0.009 0.000 1.132 8 L CA 1.029 55.865 54.840 -0.006 0.000 0.850 8 L CB -0.065 41.989 42.059 -0.008 0.000 0.966 8 L HN 0.231 nan 8.230 nan 0.000 0.454 9 K N 0.919 121.314 120.400 -0.008 0.000 2.365 9 K HA 0.071 4.391 4.320 -0.000 0.000 0.195 9 K C 0.816 177.427 176.600 0.018 0.000 1.079 9 K CA -0.092 56.189 56.287 -0.010 0.000 0.979 9 K CB 0.345 32.836 32.500 -0.014 0.000 0.929 9 K HN 0.175 nan 8.250 nan 0.000 0.523 10 R N 1.287 121.799 120.500 0.019 0.000 2.734 10 R HA 0.125 4.465 4.340 -0.000 0.000 0.266 10 R C -0.084 176.269 176.300 0.088 0.000 1.044 10 R CA 0.002 56.122 56.100 0.033 0.000 1.128 10 R CB 0.020 30.305 30.300 -0.026 0.000 1.010 10 R HN 0.235 nan 8.270 nan 0.000 0.461 11 H N -1.439 117.570 119.070 -0.100 0.000 3.014 11 H HA 0.258 4.814 4.556 -0.000 0.000 0.337 11 H C -1.501 173.765 175.328 -0.104 0.000 1.320 11 H CA -1.097 54.891 56.048 -0.100 0.000 1.128 11 H CB 1.147 30.830 29.762 -0.131 0.000 1.862 11 H HN 0.569 nan 8.280 nan 0.000 0.536 12 S N 1.654 117.234 115.700 -0.200 0.000 2.414 12 S HA 0.137 4.607 4.470 -0.000 0.000 0.290 12 S C -0.122 174.260 174.600 -0.363 0.000 1.160 12 S CA -0.201 57.864 58.200 -0.226 0.000 1.069 12 S CB -0.288 62.882 63.200 -0.051 0.000 1.012 12 S HN 0.518 nan 8.310 nan 0.000 0.510 13 T N 5.193 119.418 114.554 -0.547 0.000 2.829 13 T HA 0.066 4.416 4.350 -0.000 0.000 0.293 13 T C 1.223 175.717 174.700 -0.343 0.000 0.970 13 T CA -0.240 61.510 62.100 -0.583 0.000 1.168 13 T CB 0.383 68.713 68.868 -0.896 0.000 0.911 13 T HN 0.386 nan 8.240 nan 0.000 0.535 14 K N 1.278 121.469 120.400 -0.348 0.000 2.356 14 K HA 0.372 4.692 4.320 -0.000 0.000 0.195 14 K C 0.570 177.075 176.600 -0.158 0.000 1.037 14 K CA 0.118 56.223 56.287 -0.303 0.000 1.014 14 K CB 0.621 32.627 32.500 -0.823 0.000 0.815 14 K HN 0.671 nan 8.250 nan 0.000 0.507 15 A N 0.748 123.439 122.820 -0.215 0.000 2.488 15 A HA 0.651 4.970 4.320 -0.000 0.000 0.295 15 A C -1.436 176.053 177.584 -0.158 0.000 1.045 15 A CA -0.716 51.293 52.037 -0.046 0.000 0.703 15 A CB 0.699 19.709 19.000 0.018 0.000 1.271 15 A HN 0.010 nan 8.150 nan 0.000 0.400 16 F N 0.995 120.973 119.950 0.048 0.000 2.470 16 F HA 0.452 4.979 4.527 -0.000 0.000 0.329 16 F C 0.432 176.257 175.800 0.042 0.000 1.072 16 F CA -0.340 57.691 58.000 0.051 0.000 0.989 16 F CB 1.704 40.724 39.000 0.033 0.000 1.193 16 F HN 0.563 nan 8.300 nan 0.000 0.481 17 D N 1.829 122.361 120.400 0.219 0.000 2.380 17 D HA 0.279 4.919 4.640 -0.000 0.000 0.230 17 D C 0.775 177.163 176.300 0.147 0.000 1.154 17 D CA 0.049 54.125 54.000 0.127 0.000 0.859 17 D CB 1.540 42.376 40.800 0.059 0.000 1.045 17 D HN 0.655 nan 8.370 nan 0.000 0.495 18 A N 2.983 125.871 122.820 0.113 0.000 2.125 18 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 18 A C 1.953 179.576 177.584 0.065 0.000 1.156 18 A CA 1.603 53.689 52.037 0.082 0.000 0.671 18 A CB -0.248 18.787 19.000 0.057 0.000 0.794 18 A HN 0.560 nan 8.150 nan 0.000 0.459 19 S N -1.002 114.734 115.700 0.060 0.000 2.558 19 S HA 0.119 4.589 4.470 -0.000 0.000 0.217 19 S C 0.612 175.245 174.600 0.054 0.000 0.975 19 S CA -0.006 58.221 58.200 0.044 0.000 0.912 19 S CB -0.118 63.096 63.200 0.025 0.000 0.776 19 S HN 0.476 nan 8.310 nan 0.000 0.526 20 K N 2.434 122.890 120.400 0.093 0.000 2.290 20 K HA 0.303 4.623 4.320 -0.000 0.000 0.250 20 K C -0.552 176.179 176.600 0.218 0.000 1.092 20 K CA -0.474 55.894 56.287 0.135 0.000 1.006 20 K CB 0.595 33.183 32.500 0.146 0.000 1.549 20 K HN 0.093 nan 8.250 nan 0.000 0.436 21 K N 2.034 122.524 120.400 0.150 0.000 2.126 21 K HA 0.292 4.612 4.320 -0.000 0.000 0.257 21 K C 0.578 177.277 176.600 0.165 0.000 1.007 21 K CA -0.421 55.958 56.287 0.153 0.000 0.928 21 K CB 0.985 33.550 32.500 0.108 0.000 1.013 21 K HN 0.352 nan 8.250 nan 0.000 0.473 22 L N 1.211 122.519 121.223 0.142 0.000 2.453 22 L HA 0.139 4.479 4.340 -0.000 0.000 0.261 22 L C 1.240 178.136 176.870 0.043 0.000 1.179 22 L CA -0.383 54.474 54.840 0.028 0.000 0.813 22 L CB 0.451 42.374 42.059 -0.226 0.000 1.110 22 L HN 0.743 nan 8.230 nan 0.000 0.466 23 T N -1.636 112.924 114.554 0.010 0.000 2.849 23 T HA 0.340 4.690 4.350 -0.000 0.000 0.284 23 T C 1.071 175.766 174.700 -0.008 0.000 1.004 23 T CA -0.199 61.908 62.100 0.012 0.000 1.021 23 T CB 1.500 70.371 68.868 0.005 0.000 1.013 23 T HN 0.644 nan 8.240 nan 0.000 0.527 24 A N 0.054 122.877 122.820 0.006 0.000 1.933 24 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 24 A C 2.266 179.837 177.584 -0.021 0.000 1.175 24 A CA 1.836 53.875 52.037 0.004 0.000 0.628 24 A CB -1.096 17.910 19.000 0.010 0.000 0.814 24 A HN 1.027 nan 8.150 nan 0.000 0.444 25 E N -0.324 119.861 120.200 -0.024 0.000 2.150 25 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 25 E C 1.850 178.417 176.600 -0.055 0.000 0.985 25 E CA 1.173 57.553 56.400 -0.034 0.000 0.814 25 E CB -0.067 29.617 29.700 -0.027 0.000 0.752 25 E HN 0.763 nan 8.360 nan 0.000 0.466 26 E N -0.174 119.984 120.200 -0.070 0.000 2.152 26 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 26 E C 1.941 178.446 176.600 -0.159 0.000 0.983 26 E CA 0.654 56.989 56.400 -0.108 0.000 0.818 26 E CB 0.008 29.642 29.700 -0.110 0.000 0.758 26 E HN 0.280 nan 8.360 nan 0.000 0.467 27 A N 1.525 124.242 122.820 -0.173 0.000 1.930 27 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 27 A C 1.949 179.470 177.584 -0.106 0.000 1.175 27 A CA 1.142 53.058 52.037 -0.203 0.000 0.627 27 A CB -0.164 18.780 19.000 -0.092 0.000 0.815 27 A HN 0.037 nan 8.150 nan 0.000 0.443 28 E N 0.287 120.445 120.200 -0.070 0.000 2.107 28 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 28 E C 1.888 178.455 176.600 -0.055 0.000 0.982 28 E CA 1.052 57.422 56.400 -0.049 0.000 0.809 28 E CB -0.271 29.409 29.700 -0.033 0.000 0.756 28 E HN 0.655 nan 8.360 nan 0.000 0.459 29 K N 0.738 121.097 120.400 -0.067 0.000 2.097 29 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 29 K C 2.370 178.934 176.600 -0.061 0.000 1.050 29 K CA 1.226 57.473 56.287 -0.067 0.000 0.938 29 K CB -0.286 32.166 32.500 -0.080 0.000 0.718 29 K HN 0.230 nan 8.250 nan 0.000 0.442 30 I N -1.187 119.343 120.570 -0.066 0.000 2.493 30 I HA -0.190 3.980 4.170 -0.000 0.000 0.254 30 I C 1.648 177.770 176.117 0.008 0.000 1.160 30 I CA 1.301 62.616 61.300 0.025 0.000 1.445 30 I CB -0.194 37.839 38.000 0.056 0.000 1.086 30 I HN -0.048 nan 8.210 nan 0.000 0.433 31 K N 1.045 121.394 120.400 -0.085 0.000 2.103 31 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 31 K C 2.100 178.627 176.600 -0.121 0.000 1.052 31 K CA 1.770 57.960 56.287 -0.162 0.000 0.945 31 K CB -0.243 32.186 32.500 -0.119 0.000 0.722 31 K HN 0.350 nan 8.250 nan 0.000 0.443 32 T N 2.119 116.655 114.554 -0.031 0.000 2.788 32 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 32 T C 1.851 176.602 174.700 0.085 0.000 1.044 32 T CA 0.896 63.036 62.100 0.067 0.000 1.139 32 T CB -0.111 68.772 68.868 0.025 0.000 0.867 32 T HN 0.105 nan 8.240 nan 0.000 0.454 33 L N 0.371 121.605 121.223 0.017 0.000 2.046 33 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 33 L C 2.444 179.277 176.870 -0.063 0.000 1.077 33 L CA 1.176 56.040 54.840 0.040 0.000 0.747 33 L CB -0.567 41.554 42.059 0.104 0.000 0.896 33 L HN 0.271 nan 8.230 nan 0.000 0.432 34 L N -0.738 120.307 121.223 -0.296 0.000 2.017 34 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 34 L C 2.708 179.174 176.870 -0.673 0.000 1.073 34 L CA 1.468 55.794 54.840 -0.856 0.000 0.745 34 L CB -0.600 40.520 42.059 -1.565 0.000 0.894 34 L HN 0.376 nan 8.230 nan 0.000 0.432 35 Q N -0.322 119.271 119.800 -0.345 0.000 2.084 35 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 35 Q C 1.655 177.568 176.000 -0.144 0.000 0.978 35 Q CA 1.736 57.446 55.803 -0.154 0.000 0.844 35 Q CB -0.047 28.627 28.738 -0.107 0.000 0.898 35 Q HN 0.508 nan 8.270 nan 0.000 0.426 36 Y N 0.418 120.715 120.300 -0.005 0.000 2.470 36 Y HA 0.201 4.751 4.550 0.000 0.000 0.284 36 Y C 0.721 176.668 175.900 0.079 0.000 1.188 36 Y CA -0.104 58.029 58.100 0.054 0.000 1.269 36 Y CB 0.503 38.974 38.460 0.018 0.000 1.094 36 Y HN -0.009 nan 8.280 nan 0.000 0.518 37 S N 2.473 118.249 115.700 0.126 0.000 2.568 37 S HA 0.130 4.600 4.470 -0.000 0.000 0.282 37 S C -2.032 172.753 174.600 0.308 0.000 1.338 37 S CA -1.336 56.947 58.200 0.138 0.000 1.045 37 S CB 0.392 63.564 63.200 -0.048 0.000 0.873 37 S HN 0.102 nan 8.310 nan 0.000 0.516 38 P HA 0.383 nan 4.420 nan 0.000 0.277 38 P C -1.218 176.263 177.300 0.301 0.000 1.271 38 P CA -0.482 62.758 63.100 0.234 0.000 0.795 38 P CB 0.964 32.753 31.700 0.149 0.000 1.101 39 S N -2.178 113.615 115.700 0.156 0.000 2.565 39 S HA 0.263 4.733 4.470 -0.000 0.000 0.274 39 S C -0.610 173.967 174.600 -0.038 0.000 1.144 39 S CA -0.852 57.374 58.200 0.042 0.000 0.849 39 S CB 0.587 63.690 63.200 -0.162 0.000 1.103 39 S HN 0.433 nan 8.310 nan 0.000 0.455 40 S N 2.079 117.733 115.700 -0.076 0.000 2.575 40 S HA 0.346 4.816 4.470 -0.000 0.000 0.295 40 S C 1.380 175.969 174.600 -0.018 0.000 1.267 40 S CA 1.275 59.468 58.200 -0.011 0.000 1.074 40 S CB -1.003 62.307 63.200 0.183 0.000 0.829 40 S HN 2.490 nan 8.310 nan 0.000 0.497 41 T N 1.990 116.512 114.554 -0.053 0.000 5.060 41 T HA -0.324 4.026 4.350 -0.000 0.000 0.309 41 T C 0.354 175.058 174.700 0.006 0.000 1.248 41 T CA 1.605 63.695 62.100 -0.017 0.000 2.322 41 T CB -2.718 66.196 68.868 0.078 0.000 1.982 41 T HN 1.364 nan 8.240 nan 0.000 0.955 42 N N -0.205 118.479 118.700 -0.028 0.000 2.725 42 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 42 N C 1.055 176.506 175.510 -0.098 0.000 1.103 42 N CA 2.008 55.032 53.050 -0.044 0.000 0.707 42 N CB -1.509 36.974 38.487 -0.007 0.000 1.043 42 N HN 1.265 nan 8.380 nan 0.000 0.553 43 S N -0.813 114.804 115.700 -0.140 0.000 2.442 43 S HA -0.186 4.284 4.470 -0.000 0.000 0.236 43 S C 0.709 175.181 174.600 -0.214 0.000 1.007 43 S CA 1.171 59.295 58.200 -0.126 0.000 0.965 43 S CB -0.304 62.772 63.200 -0.206 0.000 0.773 43 S HN 0.546 nan 8.310 nan 0.000 0.504 44 Q N 1.464 120.872 119.800 -0.653 0.000 2.417 44 Q HA -0.118 4.222 4.340 -0.000 0.000 0.350 44 Q C -2.195 173.209 176.000 -0.994 0.000 1.364 44 Q CA 0.492 55.452 55.803 -1.405 0.000 1.024 44 Q CB -1.513 26.897 28.738 -0.546 0.000 1.235 44 Q HN 0.597 nan 8.270 nan 0.000 0.388 45 P HA 0.006 nan 4.420 nan 0.000 0.226 45 P C -0.962 176.151 177.300 -0.313 0.000 1.758 45 P CA 0.305 63.092 63.100 -0.522 0.000 0.896 45 P CB -0.662 30.779 31.700 -0.432 0.000 1.784 46 W N -0.615 120.586 121.300 -0.166 0.000 3.032 46 W HA 0.721 5.381 4.660 -0.001 0.000 0.341 46 W C -1.550 174.587 176.519 -0.637 0.000 1.202 46 W CA -1.420 55.692 57.345 -0.388 0.000 1.132 46 W CB 0.212 29.397 29.460 -0.459 0.000 1.465 46 W HN -0.023 nan 8.180 nan 0.000 0.576 47 H N -0.230 118.293 119.070 -0.911 0.000 2.974 47 H HA 0.651 5.207 4.556 -0.000 0.000 0.366 47 H C -2.002 172.526 175.328 -1.334 0.000 1.155 47 H CA -1.369 53.989 56.048 -1.149 0.000 1.186 47 H CB 1.500 30.232 29.762 -1.717 0.000 1.799 47 H HN 0.319 nan 8.280 nan 0.000 0.541 48 F N 3.946 123.319 119.950 -0.961 0.000 2.529 48 F HA 0.469 4.997 4.527 0.000 0.000 0.320 48 F C -0.418 174.970 175.800 -0.686 0.000 1.118 48 F CA -0.774 56.753 58.000 -0.788 0.000 0.915 48 F CB 1.434 39.928 39.000 -0.843 0.000 1.161 48 F HN 0.275 nan 8.300 nan 0.000 0.445 49 I N 3.647 123.986 120.570 -0.385 0.000 2.321 49 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 49 I C -0.859 175.068 176.117 -0.318 0.000 0.998 49 I CA -0.874 60.214 61.300 -0.352 0.000 1.227 49 I CB 1.511 39.205 38.000 -0.511 0.000 1.368 49 I HN 0.261 nan 8.210 nan 0.000 0.466 50 V N 6.462 126.235 119.914 -0.235 0.000 2.275 50 V HA 0.452 4.572 4.120 -0.000 0.000 0.272 50 V C 0.430 176.439 176.094 -0.142 0.000 1.028 50 V CA -0.593 61.596 62.300 -0.183 0.000 0.810 50 V CB 1.111 32.853 31.823 -0.134 0.000 1.043 50 V HN 0.807 nan 8.190 nan 0.000 0.453 51 A N 3.519 126.242 122.820 -0.162 0.000 2.269 51 A HA 0.640 4.960 4.320 -0.000 0.000 0.302 51 A C 0.953 178.412 177.584 -0.208 0.000 1.266 51 A CA 0.225 52.179 52.037 -0.138 0.000 0.894 51 A CB 0.738 19.676 19.000 -0.103 0.000 1.147 51 A HN 0.996 nan 8.150 nan 0.000 0.537 52 S N 0.961 116.508 115.700 -0.255 0.000 2.589 52 S HA 0.100 4.570 4.470 -0.000 0.000 0.235 52 S C 0.873 175.322 174.600 -0.253 0.000 1.051 52 S CA 0.587 58.523 58.200 -0.439 0.000 0.978 52 S CB -0.568 62.198 63.200 -0.722 0.000 0.929 52 S HN 1.050 nan 8.310 nan 0.000 0.523 53 T N 0.507 114.973 114.554 -0.146 0.000 2.882 53 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 53 T C 0.845 175.503 174.700 -0.070 0.000 1.014 53 T CA -0.506 61.540 62.100 -0.089 0.000 1.049 53 T CB 0.876 69.713 68.868 -0.052 0.000 1.001 53 T HN -0.041 nan 8.240 nan 0.000 0.525 54 E N 1.153 121.323 120.200 -0.051 0.000 2.051 54 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 54 E C 2.020 178.604 176.600 -0.026 0.000 0.991 54 E CA 1.514 57.892 56.400 -0.037 0.000 0.799 54 E CB -0.196 29.489 29.700 -0.026 0.000 0.748 54 E HN 0.833 nan 8.360 nan 0.000 0.449 55 E N 0.090 120.277 120.200 -0.021 0.000 2.110 55 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 55 E C 2.166 178.766 176.600 -0.001 0.000 0.988 55 E CA 0.932 57.323 56.400 -0.015 0.000 0.804 55 E CB -0.251 29.437 29.700 -0.019 0.000 0.745 55 E HN 0.298 nan 8.360 nan 0.000 0.458 56 G N 1.818 110.623 108.800 0.009 0.000 2.421 56 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 56 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 56 G C 1.493 176.439 174.900 0.077 0.000 1.171 56 G CA 0.683 45.822 45.100 0.065 0.000 0.775 56 G HN 0.118 nan 8.290 nan 0.000 0.543 57 K N 0.542 120.942 120.400 0.000 0.000 2.097 57 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 57 K C 2.901 179.503 176.600 0.003 0.000 1.050 57 K CA 0.823 57.097 56.287 -0.022 0.000 0.938 57 K CB -0.159 32.300 32.500 -0.069 0.000 0.718 57 K HN 0.268 nan 8.250 nan 0.000 0.442 58 A N 1.630 124.452 122.820 0.005 0.000 1.933 58 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 58 A C 2.016 179.614 177.584 0.023 0.000 1.175 58 A CA 1.187 53.228 52.037 0.007 0.000 0.628 58 A CB -0.311 18.688 19.000 -0.002 0.000 0.814 58 A HN 0.198 nan 8.150 nan 0.000 0.444 59 R N -0.718 119.805 120.500 0.038 0.000 2.075 59 R HA -0.063 4.276 4.340 -0.000 0.000 0.232 59 R C 1.988 178.385 176.300 0.163 0.000 1.126 59 R CA 1.433 57.551 56.100 0.029 0.000 0.963 59 R CB -0.476 29.779 30.300 -0.075 0.000 0.858 59 R HN 0.400 nan 8.270 nan 0.000 0.435 60 V N 0.966 121.018 119.914 0.230 0.000 2.358 60 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 60 V C 2.359 178.492 176.094 0.065 0.000 1.047 60 V CA 1.798 64.203 62.300 0.176 0.000 1.035 60 V CB -0.634 31.187 31.823 -0.003 0.000 0.658 60 V HN 0.375 nan 8.190 nan 0.000 0.452 61 A N -0.326 122.513 122.820 0.033 0.000 2.131 61 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 61 A C 2.210 179.822 177.584 0.046 0.000 1.158 61 A CA 1.577 53.624 52.037 0.017 0.000 0.665 61 A CB -0.483 18.521 19.000 0.007 0.000 0.795 61 A HN 0.566 nan 8.150 nan 0.000 0.460 62 K N 0.424 120.860 120.400 0.060 0.000 2.280 62 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 62 K C 2.134 178.793 176.600 0.097 0.000 1.047 62 K CA 1.426 57.752 56.287 0.065 0.000 0.942 62 K CB -0.154 32.376 32.500 0.050 0.000 0.739 62 K HN 0.698 nan 8.250 nan 0.000 0.457 63 S N 0.437 116.211 115.700 0.123 0.000 2.481 63 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 63 S C 1.465 176.184 174.600 0.198 0.000 0.996 63 S CA 0.444 58.754 58.200 0.185 0.000 0.942 63 S CB 0.090 63.445 63.200 0.259 0.000 0.768 63 S HN 0.197 nan 8.310 nan 0.000 0.520 64 A N 1.422 124.323 122.820 0.135 0.000 3.117 64 A HA 0.742 5.062 4.320 -0.000 0.000 0.255 64 A C 0.743 178.418 177.584 0.152 0.000 1.583 64 A CA -0.098 52.019 52.037 0.133 0.000 1.234 64 A CB -1.222 17.799 19.000 0.035 0.000 1.076 64 A HN 0.715 nan 8.150 nan 0.000 0.653 65 A N -0.592 122.344 122.820 0.192 0.000 2.304 65 A HA 0.655 4.975 4.320 -0.000 0.000 0.271 65 A C 1.537 179.176 177.584 0.091 0.000 1.091 65 A CA 0.321 52.436 52.037 0.129 0.000 0.812 65 A CB -0.275 18.793 19.000 0.114 0.000 1.056 65 A HN 2.053 nan 8.150 nan 0.000 0.489 66 G N 0.739 109.567 108.800 0.046 0.000 2.699 66 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.347 66 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.347 66 G C 1.256 176.148 174.900 -0.012 0.000 1.225 66 G CA 1.842 46.944 45.100 0.004 0.000 0.973 66 G HN 1.341 nan 8.290 nan 0.000 0.551 67 T N 0.414 114.890 114.554 -0.130 0.000 2.665 67 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 67 T C 1.998 176.719 174.700 0.035 0.000 1.035 67 T CA 2.366 64.379 62.100 -0.145 0.000 1.151 67 T CB -0.351 68.267 68.868 -0.417 0.000 0.862 67 T HN 0.458 nan 8.240 nan 0.000 0.438 68 Y N 0.856 121.234 120.300 0.130 0.000 2.584 68 Y HA 0.240 4.789 4.550 -0.001 0.000 0.317 68 Y C 2.085 177.885 175.900 -0.167 0.000 1.208 68 Y CA -1.102 56.959 58.100 -0.065 0.000 1.299 68 Y CB -1.246 37.169 38.460 -0.074 0.000 1.047 68 Y HN 0.040 nan 8.280 nan 0.000 0.506 69 V N 0.823 120.814 119.914 0.129 0.000 2.867 69 V HA -0.286 3.834 4.120 -0.000 0.000 0.260 69 V C 2.037 178.197 176.094 0.111 0.000 1.099 69 V CA 1.633 63.993 62.300 0.101 0.000 1.122 69 V CB -0.810 31.082 31.823 0.115 0.000 0.708 69 V HN 0.543 nan 8.190 nan 0.000 0.490 70 F N 0.084 120.122 119.950 0.147 0.000 2.641 70 F HA 0.073 4.599 4.527 -0.001 0.000 0.298 70 F C 1.606 177.501 175.800 0.158 0.000 1.146 70 F CA 1.103 59.191 58.000 0.146 0.000 1.464 70 F CB -0.681 38.406 39.000 0.145 0.000 1.101 70 F HN 0.204 nan 8.300 nan 0.000 0.585 71 N N 0.570 119.034 118.700 -0.394 0.000 2.184 71 N HA -0.036 4.704 4.740 -0.000 0.000 0.206 71 N C 1.608 177.072 175.510 -0.076 0.000 1.151 71 N CA 0.361 53.262 53.050 -0.249 0.000 0.878 71 N CB -0.058 38.179 38.487 -0.416 0.000 1.014 71 N HN 0.565 nan 8.380 nan 0.000 0.512 72 E N 1.858 122.040 120.200 -0.030 0.000 2.058 72 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 72 E C 1.604 178.220 176.600 0.026 0.000 0.997 72 E CA 1.052 57.457 56.400 0.008 0.000 0.801 72 E CB 0.198 29.920 29.700 0.036 0.000 0.746 72 E HN 0.195 nan 8.360 nan 0.000 0.450 73 R N 0.296 120.833 120.500 0.062 0.000 2.096 73 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 73 R C 2.447 178.801 176.300 0.090 0.000 1.127 73 R CA 1.451 57.599 56.100 0.081 0.000 0.968 73 R CB -0.153 30.215 30.300 0.114 0.000 0.861 73 R HN 0.176 nan 8.270 nan 0.000 0.440 74 K N 0.242 120.708 120.400 0.111 0.000 2.063 74 K HA -0.137 4.182 4.320 -0.000 0.000 0.208 74 K C 2.122 178.681 176.600 -0.070 0.000 1.048 74 K CA 1.659 58.035 56.287 0.148 0.000 0.928 74 K CB -0.126 32.479 32.500 0.175 0.000 0.713 74 K HN 0.192 nan 8.250 nan 0.000 0.442 75 M N 0.480 120.035 119.600 -0.074 0.000 2.254 75 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 75 M C 2.063 178.296 176.300 -0.111 0.000 1.066 75 M CA 1.347 56.571 55.300 -0.127 0.000 1.123 75 M CB -0.188 32.353 32.600 -0.099 0.000 1.388 75 M HN 0.094 nan 8.290 nan 0.000 0.425 76 L N -0.332 120.858 121.223 -0.055 0.000 2.095 76 L HA -0.134 4.206 4.340 -0.000 0.000 0.204 76 L C 1.715 178.562 176.870 -0.039 0.000 1.080 76 L CA 0.715 55.533 54.840 -0.036 0.000 0.759 76 L CB -0.549 41.510 42.059 -0.001 0.000 0.914 76 L HN 0.247 nan 8.230 nan 0.000 0.439 77 D N 0.571 120.962 120.400 -0.015 0.000 2.289 77 D HA 0.064 4.703 4.640 -0.000 0.000 0.207 77 D C 1.064 177.347 176.300 -0.028 0.000 0.966 77 D CA 0.446 54.461 54.000 0.026 0.000 0.868 77 D CB 0.046 40.923 40.800 0.128 0.000 0.943 77 D HN 0.201 nan 8.370 nan 0.000 0.514 78 A N 0.621 123.280 122.820 -0.267 0.000 2.425 78 A HA 0.173 4.493 4.320 -0.000 0.000 0.242 78 A C 1.662 179.127 177.584 -0.198 0.000 1.077 78 A CA 0.155 51.894 52.037 -0.497 0.000 0.781 78 A CB 0.773 19.117 19.000 -1.094 0.000 1.020 78 A HN 0.050 nan 8.150 nan 0.000 0.494 79 S N 0.252 115.906 115.700 -0.075 0.000 2.348 79 S HA -0.082 4.388 4.470 -0.000 0.000 0.221 79 S C 0.588 175.195 174.600 0.011 0.000 1.033 79 S CA 1.533 59.769 58.200 0.060 0.000 1.010 79 S CB -0.426 62.906 63.200 0.219 0.000 0.891 79 S HN 0.807 nan 8.310 nan 0.000 0.442 80 H N -1.160 117.822 119.070 -0.146 0.000 2.637 80 H HA 0.660 5.216 4.556 -0.000 0.000 0.363 80 H C -1.205 174.014 175.328 -0.181 0.000 1.131 80 H CA -0.563 55.403 56.048 -0.136 0.000 1.183 80 H CB 1.851 31.554 29.762 -0.099 0.000 1.637 80 H HN 0.033 nan 8.280 nan 0.000 0.531 81 V N 3.490 123.349 119.914 -0.092 0.000 2.443 81 V HA 0.288 4.408 4.120 -0.000 0.000 0.293 81 V C -0.564 175.428 176.094 -0.170 0.000 1.021 81 V CA -0.777 61.432 62.300 -0.152 0.000 0.848 81 V CB 1.750 33.461 31.823 -0.187 0.000 0.998 81 V HN 0.507 nan 8.190 nan 0.000 0.424 82 V N 5.743 125.554 119.914 -0.171 0.000 2.394 82 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 82 V C -0.045 175.897 176.094 -0.253 0.000 1.031 82 V CA -0.574 61.553 62.300 -0.288 0.000 0.881 82 V CB 1.837 33.378 31.823 -0.470 0.000 0.982 82 V HN 0.600 nan 8.190 nan 0.000 0.451 83 V N 5.814 125.532 119.914 -0.328 0.000 2.333 83 V HA 0.393 4.513 4.120 -0.000 0.000 0.274 83 V C -0.346 175.604 176.094 -0.240 0.000 1.028 83 V CA -0.424 61.708 62.300 -0.280 0.000 0.851 83 V CB 0.803 32.393 31.823 -0.388 0.000 1.000 83 V HN 0.633 nan 8.190 nan 0.000 0.456 84 F N 3.868 123.677 119.950 -0.236 0.000 2.444 84 F HA 0.397 4.924 4.527 -0.000 0.000 0.360 84 F C 0.716 176.393 175.800 -0.205 0.000 1.106 84 F CA -0.118 57.775 58.000 -0.179 0.000 1.170 84 F CB 0.490 39.388 39.000 -0.170 0.000 1.113 84 F HN 0.395 nan 8.300 nan 0.000 0.521 85 C N 2.614 121.797 119.300 -0.195 0.000 2.493 85 C HA 0.913 5.373 4.460 -0.000 0.000 0.326 85 C C 0.278 175.234 174.990 -0.057 0.000 1.200 85 C CA -1.015 57.939 59.018 -0.106 0.000 1.739 85 C CB 0.881 28.517 27.740 -0.173 0.000 2.300 85 C HN 0.925 nan 8.230 nan 0.000 0.500 86 A N 1.918 124.785 122.820 0.078 0.000 2.337 86 A HA 0.685 5.005 4.320 -0.000 0.000 0.331 86 A C -0.420 177.259 177.584 0.159 0.000 1.137 86 A CA -0.578 51.518 52.037 0.098 0.000 0.807 86 A CB 0.542 19.594 19.000 0.087 0.000 1.250 86 A HN 0.892 nan 8.150 nan 0.000 0.468 87 K N 0.251 120.687 120.400 0.060 0.000 2.380 87 K HA 0.182 4.502 4.320 -0.000 0.000 0.267 87 K C 1.124 177.654 176.600 -0.117 0.000 0.990 87 K CA 0.750 56.961 56.287 -0.126 0.000 0.946 87 K CB 0.467 32.745 32.500 -0.370 0.000 0.937 87 K HN 0.824 nan 8.250 nan 0.000 0.491 88 T N -1.664 112.781 114.554 -0.180 0.000 3.081 88 T HA 0.248 4.598 4.350 -0.000 0.000 0.255 88 T C 0.333 174.981 174.700 -0.086 0.000 1.113 88 T CA -0.082 61.958 62.100 -0.100 0.000 1.082 88 T CB 0.262 69.068 68.868 -0.103 0.000 0.939 88 T HN 0.541 nan 8.240 nan 0.000 0.506 89 A N 0.883 123.628 122.820 -0.124 0.000 2.555 89 A HA 0.681 5.001 4.320 -0.000 0.000 0.297 89 A C -1.031 176.504 177.584 -0.082 0.000 1.060 89 A CA -0.954 51.041 52.037 -0.070 0.000 0.710 89 A CB 1.166 20.128 19.000 -0.064 0.000 1.282 89 A HN 0.224 nan 8.150 nan 0.000 0.399 90 M N 3.807 123.408 119.600 0.000 0.000 2.201 90 M HA 0.300 4.780 4.480 -0.000 0.000 0.345 90 M C -0.367 175.972 176.300 0.065 0.000 1.352 90 M CA -0.873 54.450 55.300 0.040 0.000 1.218 90 M CB -0.353 32.348 32.600 0.169 0.000 1.512 90 M HN 0.684 nan 8.290 nan 0.000 0.447 91 D N 2.610 123.044 120.400 0.058 0.000 2.253 91 D HA 0.149 4.789 4.640 -0.000 0.000 0.249 91 D C -0.272 176.115 176.300 0.146 0.000 1.049 91 D CA -0.442 53.607 54.000 0.081 0.000 0.929 91 D CB 0.910 41.742 40.800 0.053 0.000 1.176 91 D HN 0.475 nan 8.370 nan 0.000 0.437 92 D N 1.064 121.535 120.400 0.118 0.000 2.149 92 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 92 D C 1.976 178.368 176.300 0.153 0.000 0.990 92 D CA 1.557 55.638 54.000 0.135 0.000 0.839 92 D CB -0.311 40.554 40.800 0.107 0.000 0.948 92 D HN 0.625 nan 8.370 nan 0.000 0.460 93 A N 1.132 124.035 122.820 0.138 0.000 1.948 93 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 93 A C 2.128 179.813 177.584 0.168 0.000 1.177 93 A CA 1.253 53.368 52.037 0.130 0.000 0.636 93 A CB -1.147 17.924 19.000 0.117 0.000 0.815 93 A HN 0.451 nan 8.150 nan 0.000 0.449 94 W N 0.489 121.804 121.300 0.025 0.000 2.409 94 W HA -0.097 4.564 4.660 0.001 0.000 0.299 94 W C 1.683 178.226 176.519 0.039 0.000 1.203 94 W CA 1.465 58.822 57.345 0.021 0.000 1.298 94 W CB -0.275 29.184 29.460 -0.000 0.000 1.127 94 W HN 0.316 nan 8.180 nan 0.000 0.528 95 L N 0.539 121.896 121.223 0.224 0.000 2.083 95 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 95 L C 2.396 179.328 176.870 0.104 0.000 1.083 95 L CA 1.536 56.468 54.840 0.152 0.000 0.752 95 L CB -0.891 41.279 42.059 0.186 0.000 0.899 95 L HN -0.090 nan 8.230 nan 0.000 0.433 96 E N 0.202 120.464 120.200 0.103 0.000 2.072 96 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 96 E C 2.348 178.931 176.600 -0.028 0.000 0.985 96 E CA 1.008 57.449 56.400 0.067 0.000 0.801 96 E CB 0.025 29.753 29.700 0.046 0.000 0.750 96 E HN 0.128 nan 8.360 nan 0.000 0.452 97 R N -0.075 120.353 120.500 -0.121 0.000 2.083 97 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 97 R C 2.318 178.474 176.300 -0.241 0.000 1.137 97 R CA 1.327 57.289 56.100 -0.231 0.000 0.951 97 R CB -0.852 29.182 30.300 -0.442 0.000 0.851 97 R HN 0.184 nan 8.270 nan 0.000 0.434 98 V N 0.372 120.117 119.914 -0.281 0.000 2.255 98 V HA -0.214 3.905 4.120 -0.000 0.000 0.247 98 V C 2.427 178.505 176.094 -0.026 0.000 1.051 98 V CA 1.808 63.996 62.300 -0.187 0.000 1.018 98 V CB -0.592 31.144 31.823 -0.145 0.000 0.641 98 V HN 0.155 nan 8.190 nan 0.000 0.445 99 V N 0.095 120.045 119.914 0.061 0.000 2.427 99 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 99 V C 2.174 178.370 176.094 0.171 0.000 1.051 99 V CA 2.368 64.776 62.300 0.181 0.000 1.048 99 V CB -0.486 31.455 31.823 0.196 0.000 0.666 99 V HN 0.611 nan 8.190 nan 0.000 0.456 100 D N -0.778 119.657 120.400 0.059 0.000 2.178 100 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 100 D C 2.063 178.380 176.300 0.028 0.000 0.974 100 D CA 1.311 55.336 54.000 0.041 0.000 0.841 100 D CB -0.057 40.737 40.800 -0.010 0.000 0.953 100 D HN 0.524 nan 8.370 nan 0.000 0.478 101 Q N 1.196 120.988 119.800 -0.014 0.000 2.083 101 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 101 Q C 1.760 177.740 176.000 -0.032 0.000 0.969 101 Q CA 1.276 57.055 55.803 -0.040 0.000 0.838 101 Q CB -0.048 28.637 28.738 -0.089 0.000 0.900 101 Q HN 0.245 nan 8.270 nan 0.000 0.436 102 E N 0.119 120.308 120.200 -0.018 0.000 2.153 102 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 102 E C 1.779 178.263 176.600 -0.193 0.000 0.988 102 E CA 1.191 57.513 56.400 -0.130 0.000 0.811 102 E CB -0.029 29.583 29.700 -0.147 0.000 0.746 102 E HN 0.586 nan 8.360 nan 0.000 0.466 103 E N 0.797 121.039 120.200 0.070 0.000 2.047 103 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 103 E C 2.054 178.678 176.600 0.039 0.000 0.987 103 E CA 0.918 57.415 56.400 0.162 0.000 0.799 103 E CB -0.058 29.808 29.700 0.277 0.000 0.752 103 E HN 0.168 nan 8.360 nan 0.000 0.449 104 A N 1.084 123.916 122.820 0.021 0.000 2.019 104 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 104 A C 1.581 179.155 177.584 -0.017 0.000 1.164 104 A CA 1.651 53.690 52.037 0.003 0.000 0.644 104 A CB -0.274 18.725 19.000 -0.001 0.000 0.805 104 A HN 0.273 nan 8.150 nan 0.000 0.449 105 D N -0.980 119.393 120.400 -0.045 0.000 2.340 105 D HA 0.237 4.877 4.640 -0.000 0.000 0.220 105 D C 1.217 177.472 176.300 -0.074 0.000 1.039 105 D CA 1.009 54.978 54.000 -0.052 0.000 0.866 105 D CB -0.088 40.678 40.800 -0.058 0.000 0.913 105 D HN 0.576 nan 8.370 nan 0.000 0.523 106 G N 1.714 110.463 108.800 -0.085 0.000 2.182 106 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.248 106 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.248 106 G C 0.987 175.793 174.900 -0.155 0.000 1.042 106 G CA -0.092 44.959 45.100 -0.083 0.000 0.775 106 G HN 0.334 nan 8.290 nan 0.000 0.501 107 R N -1.369 118.922 120.500 -0.348 0.000 2.297 107 R HA 0.267 4.606 4.340 -0.000 0.000 0.197 107 R C -0.085 175.899 176.300 -0.526 0.000 0.943 107 R CA 0.441 56.245 56.100 -0.495 0.000 1.038 107 R CB 0.220 30.101 30.300 -0.699 0.000 0.957 107 R HN 0.349 nan 8.270 nan 0.000 0.484 108 F N -0.309 119.650 119.950 0.014 0.000 2.467 108 F HA 0.302 4.829 4.527 -0.000 0.000 0.336 108 F C 0.756 176.562 175.800 0.011 0.000 1.123 108 F CA -1.480 56.528 58.000 0.014 0.000 0.964 108 F CB 1.466 40.474 39.000 0.014 0.000 1.136 108 F HN -0.273 nan 8.300 nan 0.000 0.447 109 N N 0.016 118.833 118.700 0.195 0.000 2.376 109 N HA -0.009 4.731 4.740 -0.000 0.000 0.177 109 N C 0.385 175.952 175.510 0.095 0.000 1.024 109 N CA 0.942 54.057 53.050 0.109 0.000 0.893 109 N CB 0.256 38.790 38.487 0.079 0.000 0.980 109 N HN 0.716 nan 8.380 nan 0.000 0.439 110 T N -4.242 110.374 114.554 0.104 0.000 2.865 110 T HA 0.421 4.771 4.350 -0.000 0.000 0.294 110 T C -2.358 172.357 174.700 0.026 0.000 1.119 110 T CA -1.837 60.296 62.100 0.055 0.000 1.007 110 T CB 2.138 71.026 68.868 0.033 0.000 1.225 110 T HN -0.327 nan 8.240 nan 0.000 0.515 111 P HA 0.049 nan 4.420 nan 0.000 0.217 111 P C 1.085 178.330 177.300 -0.090 0.000 1.151 111 P CA 0.874 63.945 63.100 -0.048 0.000 0.828 111 P CB 0.093 31.774 31.700 -0.032 0.000 0.788 112 E N -0.139 120.028 120.200 -0.055 0.000 2.110 112 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 112 E C 2.108 178.654 176.600 -0.090 0.000 0.988 112 E CA 1.487 57.852 56.400 -0.058 0.000 0.804 112 E CB -1.022 28.663 29.700 -0.025 0.000 0.745 112 E HN 0.140 nan 8.360 nan 0.000 0.458 113 A N 1.167 123.940 122.820 -0.078 0.000 1.902 113 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 113 A C 2.091 179.427 177.584 -0.414 0.000 1.181 113 A CA 1.848 53.838 52.037 -0.078 0.000 0.623 113 A CB -0.443 18.622 19.000 0.110 0.000 0.818 113 A HN 0.152 nan 8.150 nan 0.000 0.443 114 K N -0.355 119.628 120.400 -0.694 0.000 2.025 114 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 114 K C 2.158 178.434 176.600 -0.540 0.000 1.049 114 K CA 1.189 56.743 56.287 -1.222 0.000 0.933 114 K CB -0.347 31.684 32.500 -0.781 0.000 0.714 114 K HN 0.337 nan 8.250 nan 0.000 0.438 115 A N 1.071 123.726 122.820 -0.276 0.000 1.933 115 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 115 A C 2.307 179.865 177.584 -0.043 0.000 1.175 115 A CA 1.868 53.841 52.037 -0.107 0.000 0.628 115 A CB -0.747 18.211 19.000 -0.071 0.000 0.814 115 A HN 0.502 nan 8.150 nan 0.000 0.444 116 A N 0.101 122.873 122.820 -0.080 0.000 1.898 116 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 116 A C 2.083 179.669 177.584 0.002 0.000 1.181 116 A CA 1.663 53.685 52.037 -0.025 0.000 0.620 116 A CB -0.656 18.333 19.000 -0.018 0.000 0.819 116 A HN 0.642 nan 8.150 nan 0.000 0.442 117 N N -0.939 117.735 118.700 -0.043 0.000 2.142 117 N HA -0.230 4.510 4.740 -0.000 0.000 0.186 117 N C 1.761 177.324 175.510 0.088 0.000 1.023 117 N CA 1.807 54.888 53.050 0.052 0.000 0.852 117 N CB -0.318 38.226 38.487 0.095 0.000 0.998 117 N HN 0.698 nan 8.380 nan 0.000 0.424 118 H N 1.154 120.198 119.070 -0.044 0.000 2.321 118 H HA -0.010 4.546 4.556 0.000 0.000 0.300 118 H C 2.275 177.635 175.328 0.053 0.000 1.087 118 H CA 1.989 58.040 56.048 0.006 0.000 1.319 118 H CB -0.114 29.625 29.762 -0.038 0.000 1.379 118 H HN 0.096 nan 8.280 nan 0.000 0.501 119 K N -0.428 119.976 120.400 0.006 0.000 2.057 119 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 119 K C 2.390 179.013 176.600 0.039 0.000 1.049 119 K CA 1.287 57.564 56.287 -0.017 0.000 0.931 119 K CB -0.514 32.006 32.500 0.033 0.000 0.714 119 K HN 0.444 nan 8.250 nan 0.000 0.440 120 G N 1.028 109.879 108.800 0.085 0.000 2.421 120 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 120 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 120 G C 1.554 176.646 174.900 0.321 0.000 1.171 120 G CA 0.854 46.072 45.100 0.196 0.000 0.775 120 G HN 0.324 nan 8.290 nan 0.000 0.543 121 R N -0.266 120.348 120.500 0.191 0.000 2.081 121 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 121 R C 2.619 179.032 176.300 0.188 0.000 1.131 121 R CA 1.871 58.097 56.100 0.210 0.000 0.960 121 R CB -0.520 29.857 30.300 0.129 0.000 0.856 121 R HN 0.317 nan 8.270 nan 0.000 0.436 122 T N -0.001 114.565 114.554 0.021 0.000 2.788 122 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 122 T C 1.284 176.008 174.700 0.040 0.000 1.044 122 T CA 1.484 63.571 62.100 -0.023 0.000 1.139 122 T CB -0.403 68.368 68.868 -0.162 0.000 0.867 122 T HN 0.405 nan 8.240 nan 0.000 0.454 123 Y N 0.673 120.960 120.300 -0.021 0.000 2.145 123 Y HA -0.136 4.415 4.550 0.001 0.000 0.286 123 Y C 1.844 177.631 175.900 -0.190 0.000 1.145 123 Y CA 1.256 59.292 58.100 -0.105 0.000 1.148 123 Y CB -0.437 37.953 38.460 -0.117 0.000 0.981 123 Y HN 0.174 nan 8.280 nan 0.000 0.507 124 F N -0.213 119.730 119.950 -0.011 0.000 2.113 124 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 124 F C 2.612 178.172 175.800 -0.400 0.000 1.103 124 F CA 1.351 59.241 58.000 -0.183 0.000 1.248 124 F CB -1.063 37.964 39.000 0.045 0.000 0.999 124 F HN 0.152 nan 8.300 nan 0.000 0.475 125 A N 0.202 123.024 122.820 0.003 0.000 1.859 125 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 125 A C 1.999 179.504 177.584 -0.132 0.000 1.198 125 A CA 2.293 54.325 52.037 -0.009 0.000 0.629 125 A CB -1.079 18.026 19.000 0.176 0.000 0.830 125 A HN 0.313 nan 8.150 nan 0.000 0.446 126 D N -0.887 119.416 120.400 -0.162 0.000 2.158 126 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 126 D C 1.787 177.884 176.300 -0.338 0.000 0.995 126 D CA 1.524 55.399 54.000 -0.208 0.000 0.846 126 D CB -0.382 40.291 40.800 -0.211 0.000 0.941 126 D HN 0.548 nan 8.370 nan 0.000 0.456 127 M N -0.258 119.012 119.600 -0.548 0.000 2.435 127 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 127 M C 0.909 176.740 176.300 -0.782 0.000 1.065 127 M CA 1.490 56.353 55.300 -0.729 0.000 1.076 127 M CB 0.143 32.165 32.600 -0.964 0.000 1.403 127 M HN 0.079 nan 8.290 nan 0.000 0.454 128 H N -1.831 117.017 119.070 -0.372 0.000 3.046 128 H HA 0.238 4.793 4.556 -0.001 0.000 0.262 128 H C 1.351 176.617 175.328 -0.105 0.000 1.044 128 H CA 0.054 55.953 56.048 -0.248 0.000 1.209 128 H CB 0.443 30.007 29.762 -0.330 0.000 1.507 128 H HN 0.421 nan 8.280 nan 0.000 0.507 129 R N 0.205 120.691 120.500 -0.025 0.000 1.986 129 R HA 0.063 4.403 4.340 -0.000 0.000 0.208 129 R C 2.189 178.468 176.300 -0.036 0.000 1.376 129 R CA 0.736 56.837 56.100 0.002 0.000 1.075 129 R CB -0.243 30.063 30.300 0.010 0.000 0.925 129 R HN -0.102 nan 8.270 nan 0.000 0.475 130 V N 2.393 122.268 119.914 -0.066 0.000 2.287 130 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 130 V C 1.398 177.442 176.094 -0.083 0.000 1.053 130 V CA 1.768 64.027 62.300 -0.068 0.000 1.027 130 V CB -0.622 31.152 31.823 -0.081 0.000 0.646 130 V HN 0.327 nan 8.190 nan 0.000 0.447 131 D N 0.196 120.520 120.400 -0.126 0.000 1.536 131 D HA -0.039 4.601 4.640 -0.000 0.000 0.316 131 D C 1.958 178.199 176.300 -0.099 0.000 1.120 131 D CA 0.600 54.516 54.000 -0.139 0.000 0.929 131 D CB -0.356 40.309 40.800 -0.225 0.000 1.553 131 D HN 0.157 nan 8.370 nan 0.000 0.511 132 L N -0.043 121.113 121.223 -0.111 0.000 2.270 132 L HA -0.207 4.133 4.340 -0.000 0.000 0.217 132 L C 0.564 177.424 176.870 -0.016 0.000 1.107 132 L CA 1.077 55.883 54.840 -0.057 0.000 0.772 132 L CB -0.267 41.764 42.059 -0.048 0.000 0.902 132 L HN 0.256 nan 8.230 nan 0.000 0.439 133 K N 0.445 120.838 120.400 -0.011 0.000 3.117 133 K HA -0.187 4.133 4.320 -0.000 0.000 0.269 133 K C 0.140 176.771 176.600 0.051 0.000 1.098 133 K CA 1.130 57.426 56.287 0.016 0.000 0.785 133 K CB -1.959 30.544 32.500 0.004 0.000 1.242 133 K HN 0.671 nan 8.250 nan 0.000 0.491 134 D N -0.298 120.158 120.400 0.094 0.000 2.593 134 D HA -0.003 4.637 4.640 -0.000 0.000 0.241 134 D C 0.712 177.135 176.300 0.206 0.000 1.257 134 D CA -0.063 54.020 54.000 0.138 0.000 0.828 134 D CB 0.209 41.105 40.800 0.160 0.000 1.049 134 D HN 0.229 nan 8.370 nan 0.000 0.490 135 D N 1.536 122.059 120.400 0.204 0.000 2.219 135 D HA -0.231 4.409 4.640 -0.000 0.000 0.205 135 D C 1.194 177.619 176.300 0.208 0.000 0.970 135 D CA 0.820 54.995 54.000 0.293 0.000 0.851 135 D CB -0.200 40.752 40.800 0.253 0.000 0.943 135 D HN 0.300 nan 8.370 nan 0.000 0.488 136 D N 0.962 121.435 120.400 0.122 0.000 2.097 136 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 136 D C 1.906 178.254 176.300 0.080 0.000 0.989 136 D CA 1.171 55.215 54.000 0.074 0.000 0.827 136 D CB -0.574 40.257 40.800 0.051 0.000 0.966 136 D HN 0.121 nan 8.370 nan 0.000 0.456 137 Q N -0.669 119.190 119.800 0.099 0.000 2.083 137 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 137 Q C 2.027 178.089 176.000 0.104 0.000 0.969 137 Q CA 0.782 56.637 55.803 0.086 0.000 0.838 137 Q CB -0.768 28.020 28.738 0.084 0.000 0.900 137 Q HN 0.526 nan 8.270 nan 0.000 0.436 138 W N 1.517 122.745 121.300 -0.120 0.000 2.335 138 W HA -0.142 4.517 4.660 -0.001 0.000 0.311 138 W C 1.920 178.364 176.519 -0.126 0.000 1.213 138 W CA 1.596 58.787 57.345 -0.257 0.000 1.274 138 W CB -0.355 28.688 29.460 -0.695 0.000 1.148 138 W HN 0.063 nan 8.180 nan 0.000 0.498 139 M N 0.142 119.652 119.600 -0.150 0.000 2.132 139 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 139 M C 2.360 178.598 176.300 -0.103 0.000 1.065 139 M CA 1.873 56.999 55.300 -0.290 0.000 1.122 139 M CB -1.089 31.413 32.600 -0.164 0.000 1.365 139 M HN 0.101 nan 8.290 nan 0.000 0.411 140 A N 0.803 123.631 122.820 0.013 0.000 1.940 140 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 140 A C 2.098 179.791 177.584 0.182 0.000 1.176 140 A CA 1.799 53.912 52.037 0.127 0.000 0.631 140 A CB -0.554 18.523 19.000 0.129 0.000 0.814 140 A HN 0.443 nan 8.150 nan 0.000 0.446 141 K N -0.655 119.781 120.400 0.058 0.000 2.097 141 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 141 K C 2.198 178.860 176.600 0.102 0.000 1.050 141 K CA 1.319 57.643 56.287 0.062 0.000 0.938 141 K CB -0.090 32.423 32.500 0.022 0.000 0.718 141 K HN 0.441 nan 8.250 nan 0.000 0.442 142 Q N 0.276 120.079 119.800 0.005 0.000 2.167 142 Q HA -0.081 4.258 4.340 -0.000 0.000 0.202 142 Q C 2.241 178.443 176.000 0.336 0.000 0.970 142 Q CA 1.009 56.863 55.803 0.084 0.000 0.855 142 Q CB -0.329 28.327 28.738 -0.137 0.000 0.911 142 Q HN 0.150 nan 8.270 nan 0.000 0.438 143 V N 0.182 120.293 119.914 0.328 0.000 2.358 143 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 143 V C 1.914 178.114 176.094 0.177 0.000 1.047 143 V CA 1.472 63.989 62.300 0.361 0.000 1.035 143 V CB -0.727 31.264 31.823 0.280 0.000 0.658 143 V HN 0.212 nan 8.190 nan 0.000 0.452 144 Y N -0.320 120.014 120.300 0.057 0.000 2.224 144 Y HA -0.184 4.366 4.550 0.001 0.000 0.289 144 Y C 2.261 178.153 175.900 -0.014 0.000 1.146 144 Y CA 1.652 59.739 58.100 -0.022 0.000 1.182 144 Y CB -0.292 38.165 38.460 -0.006 0.000 0.983 144 Y HN 0.152 nan 8.280 nan 0.000 0.524 145 L N -0.033 121.307 121.223 0.196 0.000 2.046 145 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 145 L C 2.419 179.348 176.870 0.098 0.000 1.077 145 L CA 1.625 56.551 54.840 0.142 0.000 0.747 145 L CB -0.464 41.693 42.059 0.163 0.000 0.896 145 L HN 0.240 nan 8.230 nan 0.000 0.432 146 N N -0.172 118.592 118.700 0.105 0.000 2.104 146 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 146 N C 1.767 177.278 175.510 0.002 0.000 1.024 146 N CA 1.906 54.968 53.050 0.020 0.000 0.853 146 N CB -0.162 38.270 38.487 -0.092 0.000 1.008 146 N HN 0.267 nan 8.380 nan 0.000 0.424 147 V N 0.809 120.587 119.914 -0.227 0.000 2.332 147 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 147 V C 2.514 178.523 176.094 -0.142 0.000 1.055 147 V CA 2.042 64.033 62.300 -0.516 0.000 1.038 147 V CB -1.248 30.106 31.823 -0.782 0.000 0.651 147 V HN 0.447 nan 8.190 nan 0.000 0.450 148 G N -0.253 108.510 108.800 -0.063 0.000 2.418 148 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.217 148 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.217 148 G C 1.417 176.327 174.900 0.017 0.000 1.158 148 G CA 1.233 46.329 45.100 -0.005 0.000 0.771 148 G HN 0.594 nan 8.290 nan 0.000 0.545 149 N N -0.433 118.292 118.700 0.042 0.000 2.084 149 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 149 N C 1.868 177.412 175.510 0.057 0.000 1.030 149 N CA 1.294 54.373 53.050 0.048 0.000 0.849 149 N CB -0.347 38.178 38.487 0.063 0.000 1.012 149 N HN 0.231 nan 8.380 nan 0.000 0.423 150 F N 1.011 120.921 119.950 -0.066 0.000 2.095 150 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 150 F C 1.843 177.603 175.800 -0.066 0.000 1.104 150 F CA 1.305 59.270 58.000 -0.058 0.000 1.232 150 F CB -0.403 38.616 39.000 0.031 0.000 0.987 150 F HN 0.077 nan 8.300 nan 0.000 0.475 151 L N -0.614 120.587 121.223 -0.038 0.000 2.083 151 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 151 L C 2.374 179.146 176.870 -0.164 0.000 1.083 151 L CA 0.933 55.694 54.840 -0.131 0.000 0.752 151 L CB -0.796 41.230 42.059 -0.055 0.000 0.899 151 L HN 0.266 nan 8.230 nan 0.000 0.433 152 L N 0.024 121.180 121.223 -0.113 0.000 2.109 152 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 152 L C 2.347 179.135 176.870 -0.137 0.000 1.086 152 L CA 1.833 56.614 54.840 -0.097 0.000 0.760 152 L CB -0.945 41.082 42.059 -0.053 0.000 0.910 152 L HN 0.092 nan 8.230 nan 0.000 0.437 153 G N -0.569 108.126 108.800 -0.175 0.000 2.421 153 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 153 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 153 G C 1.559 176.294 174.900 -0.276 0.000 1.171 153 G CA 1.547 46.526 45.100 -0.203 0.000 0.775 153 G HN 0.447 nan 8.290 nan 0.000 0.543 154 V N -0.496 119.153 119.914 -0.442 0.000 2.515 154 V HA 0.106 4.226 4.120 -0.000 0.000 0.250 154 V C 2.729 178.680 176.094 -0.239 0.000 1.058 154 V CA 1.861 63.916 62.300 -0.409 0.000 1.064 154 V CB -1.219 30.255 31.823 -0.581 0.000 0.675 154 V HN 0.290 nan 8.190 nan 0.000 0.461 155 G N 0.324 109.003 108.800 -0.200 0.000 2.418 155 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 155 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 155 G C 1.680 176.524 174.900 -0.092 0.000 1.158 155 G CA 1.081 46.108 45.100 -0.122 0.000 0.771 155 G HN 0.887 nan 8.290 nan 0.000 0.545 156 A N 0.158 122.917 122.820 -0.101 0.000 2.121 156 A HA 0.217 4.537 4.320 -0.000 0.000 0.218 156 A C 2.254 179.794 177.584 -0.072 0.000 1.154 156 A CA 1.168 53.160 52.037 -0.075 0.000 0.679 156 A CB -0.262 18.693 19.000 -0.075 0.000 0.795 156 A HN 0.410 nan 8.150 nan 0.000 0.458 157 M N -1.431 118.112 119.600 -0.096 0.000 2.495 157 M HA 0.178 4.658 4.480 -0.000 0.000 0.237 157 M C 1.296 177.568 176.300 -0.047 0.000 1.131 157 M CA 0.752 56.003 55.300 -0.082 0.000 1.032 157 M CB 0.316 32.844 32.600 -0.120 0.000 1.513 157 M HN 0.576 nan 8.290 nan 0.000 0.488 158 G N 1.577 110.354 108.800 -0.038 0.000 2.143 158 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 158 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 158 G C -0.086 174.832 174.900 0.031 0.000 0.991 158 G CA -0.151 44.956 45.100 0.011 0.000 0.689 158 G HN 0.398 nan 8.290 nan 0.000 0.522 159 L N 0.161 121.348 121.223 -0.060 0.000 2.352 159 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 159 L C -0.063 176.746 176.870 -0.102 0.000 1.034 159 L CA -1.094 53.660 54.840 -0.142 0.000 0.806 159 L CB 1.011 42.938 42.059 -0.220 0.000 1.244 159 L HN -0.010 nan 8.230 nan 0.000 0.447 160 D N 0.678 121.030 120.400 -0.079 0.000 2.217 160 D HA 0.735 5.375 4.640 -0.000 0.000 0.248 160 D C -0.564 175.776 176.300 0.066 0.000 1.008 160 D CA -0.045 53.925 54.000 -0.050 0.000 0.914 160 D CB 2.343 43.108 40.800 -0.059 0.000 1.182 160 D HN 0.619 nan 8.370 nan 0.000 0.451 161 A N 0.389 123.215 122.820 0.010 0.000 2.581 161 A HA 0.654 4.974 4.320 -0.000 0.000 0.290 161 A C -1.750 175.885 177.584 0.086 0.000 1.119 161 A CA -0.654 51.482 52.037 0.166 0.000 0.670 161 A CB 1.863 20.888 19.000 0.041 0.000 1.280 161 A HN 0.347 nan 8.150 nan 0.000 0.425 162 V N 1.665 121.670 119.914 0.152 0.000 2.737 162 V HA 0.633 4.753 4.120 -0.000 0.000 0.298 162 V C -2.910 173.212 176.094 0.046 0.000 1.163 162 V CA -1.581 60.761 62.300 0.069 0.000 0.925 162 V CB 2.634 34.527 31.823 0.117 0.000 1.037 162 V HN 0.798 nan 8.190 nan 0.000 0.433 163 P HA 0.458 nan 4.420 nan 0.000 0.280 163 P C -0.919 176.381 177.300 -0.001 0.000 1.244 163 P CA -0.088 62.990 63.100 -0.038 0.000 0.784 163 P CB 1.287 32.947 31.700 -0.066 0.000 0.913 164 I N 2.542 123.100 120.570 -0.020 0.000 2.447 164 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 164 I C 1.072 177.281 176.117 0.153 0.000 1.023 164 I CA -0.269 61.055 61.300 0.040 0.000 1.083 164 I CB 2.469 40.453 38.000 -0.027 0.000 1.245 164 I HN 0.315 nan 8.210 nan 0.000 0.434 165 E N 3.453 123.760 120.200 0.178 0.000 2.473 165 E HA 0.126 4.476 4.350 -0.000 0.000 0.204 165 E C 1.280 177.867 176.600 -0.022 0.000 0.994 165 E CA -0.176 56.328 56.400 0.173 0.000 0.945 165 E CB 0.747 30.523 29.700 0.126 0.000 0.990 165 E HN 0.796 nan 8.360 nan 0.000 0.493 166 G N 1.923 110.724 108.800 0.001 0.000 3.102 166 G HA2 0.300 4.260 3.960 -0.000 0.000 0.264 166 G HA3 0.300 4.260 3.960 -0.000 0.000 0.264 166 G C -0.473 174.006 174.900 -0.701 0.000 0.788 166 G CA 0.032 44.946 45.100 -0.311 0.000 2.029 166 G HN 0.112 nan 8.290 nan 0.000 0.608 167 F N -1.275 117.985 119.950 -1.150 0.000 2.693 167 F HA 0.528 5.056 4.527 0.002 0.000 0.309 167 F C -1.359 174.113 175.800 -0.546 0.000 1.129 167 F CA -2.222 55.330 58.000 -0.748 0.000 0.948 167 F CB 1.439 40.252 39.000 -0.312 0.000 1.315 167 F HN -0.002 nan 8.300 nan 0.000 0.447 168 D N 1.934 122.263 120.400 -0.117 0.000 2.411 168 D HA 0.396 5.036 4.640 -0.000 0.000 0.225 168 D C 0.949 177.250 176.300 0.002 0.000 1.156 168 D CA 0.365 54.349 54.000 -0.027 0.000 0.874 168 D CB 1.750 42.659 40.800 0.181 0.000 1.034 168 D HN 0.846 nan 8.370 nan 0.000 0.502 169 A N 3.783 126.463 122.820 -0.234 0.000 2.015 169 A HA -0.042 4.277 4.320 -0.000 0.000 0.219 169 A C 2.078 179.723 177.584 0.101 0.000 1.163 169 A CA 1.553 53.605 52.037 0.026 0.000 0.646 169 A CB -0.176 18.766 19.000 -0.096 0.000 0.806 169 A HN 0.611 nan 8.150 nan 0.000 0.448 170 A N 0.185 123.036 122.820 0.052 0.000 1.877 170 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 170 A C 2.101 179.740 177.584 0.092 0.000 1.186 170 A CA 1.496 53.572 52.037 0.065 0.000 0.620 170 A CB -0.552 18.476 19.000 0.047 0.000 0.822 170 A HN 0.486 nan 8.150 nan 0.000 0.443 171 I N -0.941 119.693 120.570 0.107 0.000 2.226 171 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 171 I C 2.424 178.632 176.117 0.152 0.000 1.100 171 I CA 1.086 62.454 61.300 0.114 0.000 1.374 171 I CB -0.259 37.813 38.000 0.121 0.000 1.057 171 I HN 0.350 nan 8.210 nan 0.000 0.413 172 L N 0.905 122.257 121.223 0.214 0.000 2.046 172 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 172 L C 1.885 178.924 176.870 0.282 0.000 1.077 172 L CA 2.003 57.009 54.840 0.276 0.000 0.747 172 L CB -0.815 41.426 42.059 0.303 0.000 0.896 172 L HN 0.157 nan 8.230 nan 0.000 0.432 173 D N -0.330 120.194 120.400 0.207 0.000 2.117 173 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 173 D C 2.111 178.502 176.300 0.153 0.000 0.987 173 D CA 1.481 55.586 54.000 0.175 0.000 0.829 173 D CB -0.003 40.873 40.800 0.125 0.000 0.961 173 D HN 0.509 nan 8.370 nan 0.000 0.460 174 E N 0.173 120.440 120.200 0.112 0.000 2.106 174 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 174 E C 1.849 178.470 176.600 0.035 0.000 0.984 174 E CA 0.775 57.214 56.400 0.065 0.000 0.806 174 E CB 0.032 29.760 29.700 0.046 0.000 0.750 174 E HN 0.132 nan 8.360 nan 0.000 0.458 175 E N 0.331 120.554 120.200 0.037 0.000 2.153 175 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 175 E C 0.711 177.115 176.600 -0.326 0.000 0.988 175 E CA 1.089 57.412 56.400 -0.129 0.000 0.811 175 E CB -0.029 29.607 29.700 -0.107 0.000 0.746 175 E HN 0.218 nan 8.360 nan 0.000 0.466 176 F N -0.884 119.077 119.950 0.019 0.000 2.654 176 F HA 0.364 4.891 4.527 -0.001 0.000 0.303 176 F C 1.269 177.083 175.800 0.024 0.000 1.099 176 F CA 0.143 58.153 58.000 0.017 0.000 1.270 176 F CB 0.872 39.880 39.000 0.013 0.000 1.024 176 F HN 0.100 nan 8.300 nan 0.000 0.548 177 G N 1.439 110.315 108.800 0.127 0.000 2.422 177 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.301 177 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.301 177 G C 1.115 176.081 174.900 0.110 0.000 0.981 177 G CA 0.667 45.821 45.100 0.089 0.000 0.994 177 G HN 0.499 nan 8.290 nan 0.000 0.514 178 L N -1.191 120.120 121.223 0.147 0.000 2.141 178 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 178 L C 3.009 179.933 176.870 0.089 0.000 1.094 178 L CA 1.524 56.458 54.840 0.156 0.000 0.763 178 L CB -0.517 41.648 42.059 0.176 0.000 0.908 178 L HN 0.216 nan 8.230 nan 0.000 0.437 179 K N 0.929 121.363 120.400 0.057 0.000 2.001 179 K HA -0.228 4.091 4.320 -0.000 0.000 0.214 179 K C 1.960 178.541 176.600 -0.031 0.000 1.050 179 K CA 2.023 58.315 56.287 0.009 0.000 0.934 179 K CB -0.203 32.306 32.500 0.015 0.000 0.718 179 K HN 0.325 nan 8.250 nan 0.000 0.443 180 E N 0.535 120.727 120.200 -0.014 0.000 2.265 180 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 180 E C 1.593 178.157 176.600 -0.061 0.000 0.996 180 E CA 1.072 57.453 56.400 -0.032 0.000 0.832 180 E CB -0.014 29.680 29.700 -0.011 0.000 0.756 180 E HN 0.268 nan 8.360 nan 0.000 0.491 181 K N -0.530 119.841 120.400 -0.049 0.000 2.459 181 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 181 K C 0.740 177.113 176.600 -0.378 0.000 1.030 181 K CA 0.512 56.750 56.287 -0.081 0.000 1.026 181 K CB 0.381 32.936 32.500 0.091 0.000 0.809 181 K HN 0.238 nan 8.250 nan 0.000 0.504 182 G N 1.263 109.835 108.800 -0.381 0.000 2.171 182 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.238 182 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.238 182 G C -0.358 174.000 174.900 -0.903 0.000 1.039 182 G CA -0.280 44.455 45.100 -0.609 0.000 0.759 182 G HN 0.153 nan 8.290 nan 0.000 0.501 183 F N -1.184 118.696 119.950 -0.116 0.000 2.629 183 F HA 0.861 5.388 4.527 -0.000 0.000 0.316 183 F C 0.241 176.011 175.800 -0.050 0.000 1.081 183 F CA -0.585 57.350 58.000 -0.110 0.000 0.954 183 F CB 2.301 41.221 39.000 -0.134 0.000 1.337 183 F HN 0.114 nan 8.300 nan 0.000 0.474 184 T N 0.509 115.178 114.554 0.191 0.000 2.993 184 T HA 0.491 4.841 4.350 -0.000 0.000 0.312 184 T C -1.071 173.707 174.700 0.130 0.000 1.115 184 T CA -0.696 61.482 62.100 0.130 0.000 1.027 184 T CB 0.836 69.757 68.868 0.089 0.000 1.116 184 T HN 0.795 nan 8.240 nan 0.000 0.464 185 S N 4.706 120.493 115.700 0.145 0.000 2.549 185 S HA 0.453 4.923 4.470 -0.000 0.000 0.279 185 S C 0.937 175.706 174.600 0.281 0.000 1.321 185 S CA -0.645 57.659 58.200 0.174 0.000 1.054 185 S CB 0.627 63.949 63.200 0.203 0.000 0.899 185 S HN 0.681 nan 8.310 nan 0.000 0.497 186 L N 1.978 123.360 121.223 0.264 0.000 2.586 186 L HA 0.380 4.720 4.340 -0.000 0.000 0.204 186 L C -0.502 176.563 176.870 0.325 0.000 1.053 186 L CA -0.044 54.960 54.840 0.274 0.000 0.856 186 L CB 0.241 42.401 42.059 0.167 0.000 1.192 186 L HN 0.500 nan 8.230 nan 0.000 0.484 187 V N 0.655 120.627 119.914 0.097 0.000 2.686 187 V HA 0.400 4.520 4.120 -0.000 0.000 0.306 187 V C -0.594 175.384 176.094 -0.194 0.000 1.065 187 V CA -0.682 61.583 62.300 -0.059 0.000 0.894 187 V CB 2.694 34.279 31.823 -0.398 0.000 1.004 187 V HN -0.186 nan 8.190 nan 0.000 0.424 188 V N 4.751 124.440 119.914 -0.375 0.000 2.398 188 V HA 0.528 4.648 4.120 -0.000 0.000 0.286 188 V C -0.318 175.667 176.094 -0.180 0.000 1.026 188 V CA -0.492 61.575 62.300 -0.388 0.000 0.868 188 V CB 1.891 33.319 31.823 -0.657 0.000 0.982 188 V HN 0.626 nan 8.190 nan 0.000 0.443 189 V N 7.302 127.174 119.914 -0.072 0.000 2.340 189 V HA 0.335 4.455 4.120 -0.000 0.000 0.277 189 V C -2.565 173.522 176.094 -0.013 0.000 1.017 189 V CA -1.726 60.581 62.300 0.011 0.000 0.820 189 V CB 1.582 33.508 31.823 0.171 0.000 1.028 189 V HN 0.720 nan 8.190 nan 0.000 0.436 190 P HA 0.352 nan 4.420 nan 0.000 0.275 190 P C -0.760 176.406 177.300 -0.225 0.000 1.227 190 P CA 0.005 62.933 63.100 -0.286 0.000 0.781 190 P CB 1.245 32.630 31.700 -0.525 0.000 0.906 191 V N 2.351 122.133 119.914 -0.219 0.000 2.789 191 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 191 V C 0.597 176.639 176.094 -0.086 0.000 1.073 191 V CA 0.074 62.343 62.300 -0.052 0.000 0.921 191 V CB 1.616 33.453 31.823 0.023 0.000 1.009 191 V HN 0.893 nan 8.190 nan 0.000 0.426 192 G N 2.488 111.317 108.800 0.049 0.000 2.600 192 G HA2 0.263 4.223 3.960 -0.000 0.000 0.103 192 G HA3 0.263 4.223 3.960 -0.000 0.000 0.103 192 G C -1.375 173.420 174.900 -0.176 0.000 1.090 192 G CA -0.511 44.575 45.100 -0.023 0.000 1.090 192 G HN 0.621 nan 8.290 nan 0.000 0.500 193 H N 1.137 120.391 119.070 0.307 0.000 2.667 193 H HA 0.390 4.946 4.556 0.000 0.000 0.353 193 H C -0.292 175.081 175.328 0.076 0.000 1.072 193 H CA -0.362 55.776 56.048 0.151 0.000 1.214 193 H CB 1.463 31.257 29.762 0.053 0.000 1.600 193 H HN 0.814 nan 8.280 nan 0.000 0.527 194 H N 1.240 120.294 119.070 -0.027 0.000 2.745 194 H HA 0.233 4.789 4.556 -0.000 0.000 0.373 194 H C -0.180 175.124 175.328 -0.040 0.000 1.226 194 H CA -0.146 55.781 56.048 -0.201 0.000 1.435 194 H CB 0.857 30.499 29.762 -0.200 0.000 1.461 194 H HN 0.562 nan 8.280 nan 0.000 0.616 195 S N 0.428 116.067 115.700 -0.103 0.000 2.768 195 S HA 0.279 4.749 4.470 -0.000 0.000 0.300 195 S C 1.391 175.975 174.600 -0.026 0.000 1.122 195 S CA -0.265 57.876 58.200 -0.097 0.000 0.995 195 S CB 0.920 64.122 63.200 0.004 0.000 1.195 195 S HN 0.724 nan 8.310 nan 0.000 0.547 196 V N -1.992 117.918 119.914 -0.008 0.000 3.305 196 V HA 0.151 4.271 4.120 -0.000 0.000 0.269 196 V C 1.611 177.753 176.094 0.080 0.000 1.157 196 V CA 1.712 64.035 62.300 0.038 0.000 1.157 196 V CB -1.332 30.504 31.823 0.023 0.000 0.772 196 V HN 0.809 nan 8.190 nan 0.000 0.498 197 E N 0.870 121.120 120.200 0.083 0.000 2.479 197 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 197 E C 0.706 177.378 176.600 0.121 0.000 1.049 197 E CA 0.128 56.602 56.400 0.123 0.000 0.870 197 E CB -0.194 29.578 29.700 0.119 0.000 0.944 197 E HN 0.705 nan 8.360 nan 0.000 0.492 198 D N -0.063 120.366 120.400 0.049 0.000 2.455 198 D HA -0.063 4.577 4.640 -0.000 0.000 0.234 198 D C 0.587 176.817 176.300 -0.117 0.000 1.224 198 D CA -0.311 53.622 54.000 -0.111 0.000 0.999 198 D CB -0.402 40.391 40.800 -0.011 0.000 1.072 198 D HN 0.139 nan 8.370 nan 0.000 0.514 199 F N 1.899 121.874 119.950 0.041 0.000 2.408 199 F HA -0.010 4.517 4.527 -0.001 0.000 0.300 199 F C 1.583 177.376 175.800 -0.012 0.000 1.090 199 F CA 0.152 58.161 58.000 0.015 0.000 1.427 199 F CB -0.738 38.275 39.000 0.021 0.000 1.070 199 F HN 0.182 nan 8.300 nan 0.000 0.549 200 N N 0.872 119.391 118.700 -0.302 0.000 2.461 200 N HA 0.091 4.831 4.740 -0.000 0.000 0.188 200 N C 1.668 177.009 175.510 -0.283 0.000 1.134 200 N CA 0.726 53.699 53.050 -0.129 0.000 0.878 200 N CB -0.163 38.253 38.487 -0.119 0.000 0.972 200 N HN 0.333 nan 8.380 nan 0.000 0.456 201 A N -0.934 121.635 122.820 -0.419 0.000 2.066 201 A HA -0.035 4.284 4.320 -0.000 0.000 0.218 201 A C 1.978 179.288 177.584 -0.456 0.000 1.157 201 A CA 1.684 53.232 52.037 -0.814 0.000 0.670 201 A CB -0.596 18.023 19.000 -0.634 0.000 0.804 201 A HN 0.463 nan 8.150 nan 0.000 0.453 202 T N -2.917 111.506 114.554 -0.218 0.000 3.022 202 T HA 0.428 4.778 4.350 -0.000 0.000 0.250 202 T C 0.512 175.165 174.700 -0.079 0.000 1.060 202 T CA -0.300 61.728 62.100 -0.119 0.000 1.013 202 T CB -0.311 68.531 68.868 -0.044 0.000 0.982 202 T HN 0.169 nan 8.240 nan 0.000 0.508 203 L N 3.365 124.548 121.223 -0.067 0.000 2.417 203 L HA 0.386 4.726 4.340 -0.000 0.000 0.268 203 L C -1.719 175.127 176.870 -0.041 0.000 1.158 203 L CA -2.072 52.754 54.840 -0.023 0.000 0.819 203 L CB 0.253 42.327 42.059 0.026 0.000 1.112 203 L HN 0.121 nan 8.230 nan 0.000 0.458 204 P HA 0.152 nan 4.420 nan 0.000 0.275 204 P C -1.109 176.186 177.300 -0.010 0.000 1.228 204 P CA -0.495 62.592 63.100 -0.021 0.000 0.786 204 P CB 0.735 32.428 31.700 -0.012 0.000 0.927 205 K N 0.712 121.106 120.400 -0.010 0.000 2.258 205 K HA 0.367 4.687 4.320 -0.000 0.000 0.264 205 K C 0.321 176.926 176.600 0.008 0.000 1.007 205 K CA -0.139 56.150 56.287 0.004 0.000 0.941 205 K CB 0.445 32.948 32.500 0.004 0.000 0.966 205 K HN 0.361 nan 8.250 nan 0.000 0.480 206 S N 1.780 117.489 115.700 0.015 0.000 2.614 206 S HA 0.473 4.943 4.470 -0.000 0.000 0.288 206 S C -1.261 173.349 174.600 0.017 0.000 1.137 206 S CA -0.918 57.291 58.200 0.015 0.000 0.992 206 S CB 0.655 63.866 63.200 0.017 0.000 1.026 206 S HN 0.478 nan 8.310 nan 0.000 0.486 207 R N 2.937 123.446 120.500 0.014 0.000 2.740 207 R HA 0.455 4.795 4.340 -0.000 0.000 0.273 207 R C -0.924 175.384 176.300 0.013 0.000 0.998 207 R CA -0.779 55.330 56.100 0.015 0.000 0.900 207 R CB 1.049 31.358 30.300 0.014 0.000 1.223 207 R HN 0.640 nan 8.270 nan 0.000 0.466 208 L N 3.406 124.637 121.223 0.014 0.000 2.467 208 L HA 0.212 4.552 4.340 -0.000 0.000 0.270 208 L C -1.385 175.492 176.870 0.011 0.000 1.205 208 L CA -1.318 53.530 54.840 0.012 0.000 0.828 208 L CB 0.127 42.194 42.059 0.013 0.000 1.101 208 L HN 0.302 nan 8.230 nan 0.000 0.479 209 P HA 0.030 nan 4.420 nan 0.000 0.269 209 P C 0.744 178.049 177.300 0.010 0.000 1.209 209 P CA -0.241 62.864 63.100 0.009 0.000 0.776 209 P CB 0.894 32.599 31.700 0.008 0.000 0.876 210 L N 1.732 122.961 121.223 0.009 0.000 2.127 210 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 210 L C 2.611 179.487 176.870 0.010 0.000 1.089 210 L CA 2.173 57.019 54.840 0.010 0.000 0.757 210 L CB -0.948 41.116 42.059 0.009 0.000 0.899 210 L HN 0.486 nan 8.230 nan 0.000 0.434 211 S N -2.083 113.622 115.700 0.009 0.000 2.440 211 S HA -0.171 4.299 4.470 -0.000 0.000 0.238 211 S C 1.772 176.377 174.600 0.009 0.000 1.010 211 S CA 1.688 59.893 58.200 0.009 0.000 0.972 211 S CB -0.470 62.734 63.200 0.007 0.000 0.774 211 S HN 0.386 nan 8.310 nan 0.000 0.501 212 T N 2.535 117.095 114.554 0.010 0.000 3.004 212 T HA 0.304 4.654 4.350 -0.000 0.000 0.243 212 T C 1.756 176.463 174.700 0.012 0.000 1.020 212 T CA 0.858 62.964 62.100 0.011 0.000 1.145 212 T CB -0.266 68.608 68.868 0.010 0.000 0.876 212 T HN 0.669 nan 8.240 nan 0.000 0.449 213 I N -0.549 120.028 120.570 0.013 0.000 2.876 213 I HA 0.257 4.427 4.170 -0.000 0.000 0.264 213 I C 0.104 176.230 176.117 0.015 0.000 1.204 213 I CA 0.233 61.542 61.300 0.015 0.000 1.485 213 I CB -0.011 37.998 38.000 0.016 0.000 1.103 213 I HN -0.119 nan 8.210 nan 0.000 0.446 214 V N 1.259 121.182 119.914 0.014 0.000 2.555 214 V HA 0.403 4.523 4.120 -0.000 0.000 0.302 214 V C -0.284 175.818 176.094 0.014 0.000 1.038 214 V CA -0.297 62.011 62.300 0.015 0.000 0.887 214 V CB 1.703 33.534 31.823 0.014 0.000 0.991 214 V HN 0.203 nan 8.190 nan 0.000 0.434 215 T N 4.307 118.870 114.554 0.015 0.000 2.815 215 T HA 0.397 4.747 4.350 -0.000 0.000 0.289 215 T C -0.458 174.250 174.700 0.014 0.000 1.000 215 T CA -0.440 61.668 62.100 0.014 0.000 0.958 215 T CB 0.868 69.745 68.868 0.014 0.000 0.944 215 T HN 0.696 nan 8.240 nan 0.000 0.442 216 E N 1.751 121.959 120.200 0.013 0.000 2.216 216 E HA 0.565 4.915 4.350 -0.000 0.000 0.279 216 E C -0.651 175.957 176.600 0.012 0.000 0.997 216 E CA -0.574 55.834 56.400 0.013 0.000 0.817 216 E CB 1.074 30.781 29.700 0.011 0.000 1.096 216 E HN 0.561 nan 8.360 nan 0.000 0.393 217 C N 0.000 119.308 119.300 0.013 0.000 2.653 217 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 217 C CA 0.000 59.026 59.018 0.013 0.000 1.963 217 C CB 0.000 27.748 27.740 0.014 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568