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 1jja_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGXXXXX XXXXXXXXXX XXXXXXXAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTE TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.854 176.870 -0.026 0.000 1.165 1 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 1 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 2 P HA 0.256 nan 4.420 nan 0.000 0.277 2 P C -1.372 175.894 177.300 -0.057 0.000 1.240 2 P CA -0.506 62.566 63.100 -0.048 0.000 0.798 2 P CB 0.633 32.301 31.700 -0.054 0.000 0.979 3 N N 1.745 120.402 118.700 -0.072 0.000 2.426 3 N HA 0.300 5.040 4.740 -0.000 0.000 0.257 3 N C -0.478 174.957 175.510 -0.125 0.000 1.002 3 N CA -0.230 52.770 53.050 -0.084 0.000 0.942 3 N CB 0.379 38.817 38.487 -0.082 0.000 1.112 3 N HN 0.259 nan 8.380 nan 0.000 0.499 4 I N 1.797 122.300 120.570 -0.111 0.000 2.389 4 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 4 I C 0.243 176.288 176.117 -0.119 0.000 0.999 4 I CA -0.449 60.770 61.300 -0.135 0.000 1.129 4 I CB 1.140 39.085 38.000 -0.091 0.000 1.288 4 I HN 0.211 nan 8.210 nan 0.000 0.444 5 T N 7.324 121.768 114.554 -0.183 0.000 2.733 5 T HA 0.518 4.868 4.350 -0.000 0.000 0.294 5 T C 0.482 175.200 174.700 0.030 0.000 0.956 5 T CA -0.232 61.819 62.100 -0.081 0.000 0.987 5 T CB 0.590 69.393 68.868 -0.107 0.000 0.920 5 T HN 0.247 nan 8.240 nan 0.000 0.470 6 I N 4.518 125.115 120.570 0.045 0.000 2.371 6 I HA 0.278 4.447 4.170 -0.000 0.000 0.290 6 I C -0.125 176.050 176.117 0.097 0.000 1.028 6 I CA -0.517 60.825 61.300 0.070 0.000 1.345 6 I CB 0.817 38.843 38.000 0.043 0.000 1.407 6 I HN 0.364 nan 8.210 nan 0.000 0.501 7 L N 6.975 128.268 121.223 0.117 0.000 2.276 7 L HA 0.567 4.906 4.340 -0.000 0.000 0.286 7 L C 0.263 177.179 176.870 0.078 0.000 1.024 7 L CA -0.510 54.390 54.840 0.100 0.000 0.826 7 L CB 1.332 43.453 42.059 0.104 0.000 1.211 7 L HN 0.617 nan 8.230 nan 0.000 0.422 8 A N 1.657 124.514 122.820 0.061 0.000 2.310 8 A HA 0.588 4.908 4.320 -0.000 0.000 0.299 8 A C 0.796 178.404 177.584 0.041 0.000 1.147 8 A CA -0.079 51.988 52.037 0.051 0.000 0.818 8 A CB 0.781 19.804 19.000 0.038 0.000 1.096 8 A HN 0.809 nan 8.150 nan 0.000 0.495 9 T N -1.114 113.459 114.554 0.031 0.000 3.058 9 T HA 0.524 4.874 4.350 -0.000 0.000 0.278 9 T C 0.642 175.320 174.700 -0.037 0.000 0.974 9 T CA 0.658 62.759 62.100 0.002 0.000 0.893 9 T CB -0.057 68.814 68.868 0.004 0.000 1.138 9 T HN 1.408 nan 8.240 nan 0.000 0.529 10 G N -0.026 108.760 108.800 -0.022 0.000 2.911 10 G HA2 0.641 4.601 3.960 -0.000 0.000 0.299 10 G HA3 0.641 4.601 3.960 -0.000 0.000 0.299 10 G C 0.012 174.908 174.900 -0.006 0.000 1.283 10 G CA -0.301 44.781 45.100 -0.030 0.000 0.805 10 G HN 0.406 nan 8.290 nan 0.000 0.548 11 G N -1.115 107.682 108.800 -0.004 0.000 2.716 11 G HA2 0.423 4.383 3.960 -0.000 0.000 0.251 11 G HA3 0.423 4.383 3.960 -0.000 0.000 0.251 11 G C 0.551 175.461 174.900 0.017 0.000 1.224 11 G CA 0.806 45.910 45.100 0.006 0.000 0.891 11 G HN 0.748 nan 8.290 nan 0.000 0.561 12 T N -1.238 113.328 114.554 0.020 0.000 2.802 12 T HA 0.215 4.565 4.350 -0.000 0.000 0.305 12 T C 1.461 176.181 174.700 0.033 0.000 1.053 12 T CA 0.459 62.576 62.100 0.028 0.000 1.058 12 T CB 0.129 69.012 68.868 0.026 0.000 0.988 12 T HN 0.669 nan 8.240 nan 0.000 0.539 13 I N -0.242 120.353 120.570 0.041 0.000 4.240 13 I HA 0.670 4.840 4.170 -0.000 0.000 0.331 13 I C 0.213 176.360 176.117 0.050 0.000 1.381 13 I CA -0.774 60.555 61.300 0.047 0.000 1.136 13 I CB 0.235 38.268 38.000 0.054 0.000 1.137 13 I HN 0.500 nan 8.210 nan 0.000 0.411 14 A N 1.002 123.850 122.820 0.046 0.000 2.486 14 A HA 0.860 5.180 4.320 -0.000 0.000 0.300 14 A C 0.069 177.675 177.584 0.038 0.000 1.048 14 A CA -0.073 51.993 52.037 0.048 0.000 0.696 14 A CB 1.037 20.072 19.000 0.059 0.000 1.278 14 A HN 0.939 nan 8.150 nan 0.000 0.405 39 V N 2.101 122.046 119.914 0.052 0.000 2.315 39 V HA 0.338 4.458 4.120 -0.000 0.000 0.265 39 V C -2.182 173.954 176.094 0.070 0.000 1.019 39 V CA -0.541 61.799 62.300 0.066 0.000 0.824 39 V CB 0.816 32.702 31.823 0.105 0.000 1.072 39 V HN 0.466 nan 8.190 nan 0.000 0.448 40 P HA -0.154 nan 4.420 nan 0.000 0.219 40 P C 1.403 178.743 177.300 0.066 0.000 1.146 40 P CA 1.030 64.157 63.100 0.045 0.000 0.808 40 P CB 0.287 32.003 31.700 0.025 0.000 0.779 41 Q N -1.156 118.689 119.800 0.075 0.000 2.291 41 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 41 Q C 1.754 177.895 176.000 0.235 0.000 0.976 41 Q CA 0.914 56.791 55.803 0.124 0.000 0.875 41 Q CB -1.078 27.675 28.738 0.025 0.000 0.927 41 Q HN 0.198 nan 8.270 nan 0.000 0.450 42 L N 0.305 121.653 121.223 0.208 0.000 2.265 42 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 42 L C 1.584 178.508 176.870 0.090 0.000 1.117 42 L CA 1.622 56.560 54.840 0.164 0.000 0.782 42 L CB -0.270 41.858 42.059 0.115 0.000 0.914 42 L HN 0.094 nan 8.230 nan 0.000 0.441 43 K N -0.730 119.717 120.400 0.080 0.000 2.439 43 K HA -0.085 4.234 4.320 -0.000 0.000 0.197 43 K C 1.139 177.770 176.600 0.051 0.000 1.041 43 K CA 0.526 56.843 56.287 0.050 0.000 0.970 43 K CB 0.047 32.571 32.500 0.040 0.000 0.773 43 K HN 0.297 nan 8.250 nan 0.000 0.479 44 D N 0.483 120.930 120.400 0.079 0.000 2.323 44 D HA -0.039 4.601 4.640 -0.000 0.000 0.209 44 D C 1.618 177.950 176.300 0.054 0.000 0.973 44 D CA 0.901 54.947 54.000 0.077 0.000 0.874 44 D CB 0.353 41.226 40.800 0.121 0.000 0.930 44 D HN 0.396 nan 8.370 nan 0.000 0.521 45 I N -3.594 116.996 120.570 0.033 0.000 4.312 45 I HA 0.492 4.662 4.170 -0.000 0.000 0.324 45 I C 0.576 176.674 176.117 -0.031 0.000 1.298 45 I CA -0.326 60.964 61.300 -0.017 0.000 1.231 45 I CB 0.690 38.635 38.000 -0.090 0.000 1.152 45 I HN -0.202 nan 8.210 nan 0.000 0.421 46 A N 1.213 124.021 122.820 -0.020 0.000 2.586 46 A HA 0.546 4.866 4.320 -0.000 0.000 0.290 46 A C -1.581 175.993 177.584 -0.017 0.000 1.086 46 A CA -0.718 51.302 52.037 -0.028 0.000 0.665 46 A CB 0.804 19.775 19.000 -0.048 0.000 1.279 46 A HN 0.161 nan 8.150 nan 0.000 0.423 47 N N 0.933 119.619 118.700 -0.024 0.000 2.437 47 N HA 0.382 5.121 4.740 -0.000 0.000 0.243 47 N C -0.830 174.665 175.510 -0.025 0.000 1.041 47 N CA -0.013 53.026 53.050 -0.018 0.000 0.940 47 N CB 1.472 39.947 38.487 -0.020 0.000 1.133 47 N HN 0.368 nan 8.380 nan 0.000 0.506 48 V N 2.755 122.661 119.914 -0.014 0.000 2.432 48 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 48 V C 0.578 176.667 176.094 -0.008 0.000 1.043 48 V CA -0.496 61.795 62.300 -0.014 0.000 0.925 48 V CB 1.163 32.985 31.823 -0.002 0.000 0.985 48 V HN 0.520 nan 8.190 nan 0.000 0.466 49 K N 3.672 124.064 120.400 -0.014 0.000 2.267 49 K HA 0.855 5.175 4.320 -0.000 0.000 0.246 49 K C -0.391 176.215 176.600 0.010 0.000 0.954 49 K CA -0.420 55.865 56.287 -0.003 0.000 0.824 49 K CB 2.442 34.935 32.500 -0.011 0.000 1.167 49 K HN 0.824 nan 8.250 nan 0.000 0.431 50 G N 1.453 110.265 108.800 0.021 0.000 2.704 50 G HA2 0.481 4.441 3.960 -0.000 0.000 0.293 50 G HA3 0.481 4.441 3.960 -0.000 0.000 0.293 50 G C -1.917 173.006 174.900 0.037 0.000 1.421 50 G CA -0.854 44.266 45.100 0.034 0.000 0.870 50 G HN 0.711 nan 8.290 nan 0.000 0.492 51 E N 0.226 120.454 120.200 0.046 0.000 2.343 51 E HA 0.390 4.740 4.350 -0.000 0.000 0.286 51 E C -0.955 175.669 176.600 0.040 0.000 0.915 51 E CA -1.004 55.420 56.400 0.040 0.000 0.784 51 E CB 1.855 31.581 29.700 0.043 0.000 1.251 51 E HN 0.334 nan 8.360 nan 0.000 0.407 52 Q N 1.465 121.284 119.800 0.031 0.000 2.349 52 Q HA 0.102 4.441 4.340 -0.000 0.000 0.287 52 Q C -0.245 175.771 176.000 0.026 0.000 1.044 52 Q CA 0.463 56.282 55.803 0.026 0.000 0.918 52 Q CB 1.521 30.270 28.738 0.018 0.000 1.242 52 Q HN 0.624 nan 8.270 nan 0.000 0.405 53 V N 3.046 122.975 119.914 0.025 0.000 3.013 53 V HA 0.221 4.341 4.120 -0.000 0.000 0.238 53 V C -0.152 175.948 176.094 0.011 0.000 1.161 53 V CA 0.842 63.156 62.300 0.023 0.000 1.170 53 V CB 1.002 32.843 31.823 0.031 0.000 0.917 53 V HN 0.685 nan 8.190 nan 0.000 0.478 54 V N -2.151 117.767 119.914 0.006 0.000 3.253 54 V HA 0.652 4.772 4.120 -0.000 0.000 0.300 54 V C -1.357 174.729 176.094 -0.013 0.000 1.398 54 V CA -0.892 61.404 62.300 -0.008 0.000 1.067 54 V CB 2.107 33.920 31.823 -0.017 0.000 1.102 54 V HN 0.130 nan 8.190 nan 0.000 0.455 55 N N 1.151 119.838 118.700 -0.022 0.000 2.707 55 N HA 0.576 5.316 4.740 -0.000 0.000 0.249 55 N C -1.265 174.224 175.510 -0.035 0.000 1.299 55 N CA -0.154 52.881 53.050 -0.024 0.000 0.769 55 N CB 0.908 39.386 38.487 -0.014 0.000 1.236 55 N HN 0.921 nan 8.380 nan 0.000 0.524 56 I N -1.499 119.039 120.570 -0.053 0.000 2.969 56 I HA 0.745 4.914 4.170 -0.000 0.000 0.307 56 I C 0.882 176.955 176.117 -0.074 0.000 1.149 56 I CA -1.346 59.918 61.300 -0.060 0.000 1.008 56 I CB 1.759 39.717 38.000 -0.070 0.000 1.232 56 I HN 0.105 nan 8.210 nan 0.000 0.435 57 G N 0.921 109.685 108.800 -0.059 0.000 2.544 57 G HA2 0.311 4.271 3.960 -0.000 0.000 0.242 57 G HA3 0.311 4.271 3.960 -0.000 0.000 0.242 57 G C 0.829 175.680 174.900 -0.082 0.000 1.247 57 G CA 0.084 45.150 45.100 -0.057 0.000 0.840 57 G HN 0.948 nan 8.290 nan 0.000 0.578 58 S N 0.099 115.748 115.700 -0.086 0.000 2.489 58 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 58 S C 1.917 176.510 174.600 -0.012 0.000 0.995 58 S CA 1.141 59.281 58.200 -0.099 0.000 0.934 58 S CB -0.057 63.086 63.200 -0.095 0.000 0.771 58 S HN 0.720 nan 8.310 nan 0.000 0.522 59 Q N 1.450 121.246 119.800 -0.007 0.000 2.437 59 Q HA -0.092 4.248 4.340 -0.000 0.000 0.210 59 Q C -0.080 175.901 176.000 -0.031 0.000 0.972 59 Q CA 1.327 57.128 55.803 -0.003 0.000 0.903 59 Q CB -0.577 28.158 28.738 -0.004 0.000 0.967 59 Q HN 0.559 nan 8.270 nan 0.000 0.486 60 D N 0.430 120.798 120.400 -0.052 0.000 2.462 60 D HA 0.133 4.773 4.640 -0.000 0.000 0.221 60 D C 0.199 176.433 176.300 -0.111 0.000 1.173 60 D CA -0.379 53.576 54.000 -0.074 0.000 0.831 60 D CB -0.007 40.752 40.800 -0.067 0.000 1.001 60 D HN 0.212 nan 8.370 nan 0.000 0.499 61 M N 2.343 121.879 119.600 -0.108 0.000 2.247 61 M HA 0.032 4.512 4.480 -0.000 0.000 0.318 61 M C -0.068 176.039 176.300 -0.322 0.000 1.054 61 M CA 0.388 55.593 55.300 -0.159 0.000 1.117 61 M CB 0.182 32.766 32.600 -0.027 0.000 1.515 61 M HN 0.110 nan 8.290 nan 0.000 0.442 62 N N 0.362 118.759 118.700 -0.505 0.000 3.106 62 N HA 0.405 5.145 4.740 -0.000 0.000 0.253 62 N C -0.696 174.306 175.510 -0.846 0.000 1.506 62 N CA -0.709 51.971 53.050 -0.616 0.000 0.876 62 N CB 0.314 38.600 38.487 -0.334 0.000 1.452 62 N HN 0.499 nan 8.380 nan 0.000 0.542 63 D N -0.375 119.637 120.400 -0.648 0.000 2.133 63 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 63 D C 0.951 177.096 176.300 -0.259 0.000 0.997 63 D CA 1.361 55.085 54.000 -0.460 0.000 0.840 63 D CB -0.362 40.291 40.800 -0.244 0.000 0.947 63 D HN 0.453 nan 8.370 nan 0.000 0.452 64 N N 0.412 118.989 118.700 -0.204 0.000 2.018 64 N HA -0.131 4.609 4.740 -0.000 0.000 0.196 64 N C 2.123 177.587 175.510 -0.077 0.000 1.043 64 N CA 0.889 53.873 53.050 -0.110 0.000 0.856 64 N CB -0.715 37.715 38.487 -0.094 0.000 1.042 64 N HN 0.117 nan 8.380 nan 0.000 0.423 65 V N 0.589 120.440 119.914 -0.105 0.000 2.287 65 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 65 V C 2.141 178.282 176.094 0.080 0.000 1.053 65 V CA 1.406 63.694 62.300 -0.019 0.000 1.027 65 V CB -0.747 31.063 31.823 -0.022 0.000 0.646 65 V HN 0.274 nan 8.190 nan 0.000 0.447 66 W N 0.218 121.366 121.300 -0.252 0.000 2.292 66 W HA -0.205 4.455 4.660 -0.000 0.000 0.330 66 W C 2.410 178.779 176.519 -0.250 0.000 1.264 66 W CA 1.363 58.425 57.345 -0.471 0.000 1.235 66 W CB -1.727 27.084 29.460 -1.081 0.000 1.164 66 W HN 0.192 nan 8.180 nan 0.000 0.461 67 L N -0.566 120.699 121.223 0.070 0.000 2.043 67 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 67 L C 2.372 179.303 176.870 0.103 0.000 1.075 67 L CA 2.023 56.952 54.840 0.148 0.000 0.752 67 L CB -1.499 40.619 42.059 0.100 0.000 0.891 67 L HN -0.002 nan 8.230 nan 0.000 0.432 68 T N 0.028 114.618 114.554 0.060 0.000 2.708 68 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 68 T C 1.957 176.680 174.700 0.039 0.000 1.037 68 T CA 1.330 63.453 62.100 0.040 0.000 1.146 68 T CB -0.259 68.623 68.868 0.023 0.000 0.865 68 T HN 0.181 nan 8.240 nan 0.000 0.435 69 L N 0.598 121.854 121.223 0.056 0.000 2.017 69 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 69 L C 3.045 179.913 176.870 -0.003 0.000 1.073 69 L CA 1.351 56.209 54.840 0.030 0.000 0.745 69 L CB -0.722 41.373 42.059 0.059 0.000 0.894 69 L HN 0.247 nan 8.230 nan 0.000 0.432 70 A N 0.277 123.138 122.820 0.069 0.000 1.851 70 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 70 A C 2.297 179.871 177.584 -0.017 0.000 1.195 70 A CA 2.135 54.198 52.037 0.044 0.000 0.622 70 A CB -0.518 18.586 19.000 0.174 0.000 0.831 70 A HN 0.323 nan 8.150 nan 0.000 0.444 71 K N -0.467 119.944 120.400 0.018 0.000 2.020 71 K HA -0.232 4.087 4.320 -0.000 0.000 0.212 71 K C 2.255 178.838 176.600 -0.027 0.000 1.050 71 K CA 1.991 58.278 56.287 0.001 0.000 0.929 71 K CB -0.208 32.304 32.500 0.019 0.000 0.714 71 K HN 0.514 nan 8.250 nan 0.000 0.443 72 K N 1.196 121.576 120.400 -0.034 0.000 2.009 72 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 72 K C 2.025 178.547 176.600 -0.130 0.000 1.049 72 K CA 1.518 57.777 56.287 -0.047 0.000 0.929 72 K CB -0.188 32.294 32.500 -0.031 0.000 0.714 72 K HN 0.039 nan 8.250 nan 0.000 0.440 73 I N 1.611 122.023 120.570 -0.264 0.000 2.151 73 I HA -0.347 3.822 4.170 -0.000 0.000 0.243 73 I C 1.741 177.679 176.117 -0.298 0.000 1.080 73 I CA 1.356 62.316 61.300 -0.567 0.000 1.339 73 I CB -0.347 37.296 38.000 -0.595 0.000 1.039 73 I HN 0.295 nan 8.210 nan 0.000 0.409 74 N N -0.186 118.426 118.700 -0.148 0.000 2.453 74 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 74 N C 1.653 177.158 175.510 -0.010 0.000 1.041 74 N CA 1.277 54.293 53.050 -0.058 0.000 0.900 74 N CB -0.255 38.206 38.487 -0.044 0.000 0.961 74 N HN 0.381 nan 8.380 nan 0.000 0.443 75 T N 0.095 114.645 114.554 -0.006 0.000 3.033 75 T HA 0.035 4.385 4.350 -0.000 0.000 0.248 75 T C 0.639 175.379 174.700 0.065 0.000 1.040 75 T CA 0.548 62.663 62.100 0.025 0.000 1.133 75 T CB 0.159 69.038 68.868 0.017 0.000 0.895 75 T HN 0.082 nan 8.240 nan 0.000 0.465 76 D N 0.533 121.000 120.400 0.111 0.000 2.349 76 D HA 0.134 4.774 4.640 -0.000 0.000 0.214 76 D C 1.791 178.272 176.300 0.302 0.000 1.063 76 D CA -0.080 54.035 54.000 0.191 0.000 0.847 76 D CB -0.547 40.401 40.800 0.246 0.000 0.933 76 D HN 0.279 nan 8.370 nan 0.000 0.513 77 c N 1.869 120.645 118.600 0.292 0.000 2.385 77 c HA -0.230 4.340 4.570 -0.000 0.000 0.275 77 c C 1.823 176.023 174.090 0.183 0.000 1.199 77 c CA 1.777 58.315 56.329 0.348 0.000 1.782 77 c CB -0.623 42.000 42.510 0.187 0.000 2.068 77 c HN 0.361 nan 8.230 nan 0.000 0.471 78 D N -0.121 120.342 120.400 0.105 0.000 2.347 78 D HA -0.023 4.617 4.640 -0.000 0.000 0.213 78 D C 1.614 177.926 176.300 0.021 0.000 0.985 78 D CA 0.685 54.714 54.000 0.048 0.000 0.879 78 D CB -0.614 40.207 40.800 0.035 0.000 0.919 78 D HN 0.401 nan 8.370 nan 0.000 0.526 79 K N -0.497 119.923 120.400 0.033 0.000 2.487 79 K HA 0.200 4.520 4.320 -0.000 0.000 0.192 79 K C 0.215 176.779 176.600 -0.060 0.000 1.027 79 K CA 0.180 56.467 56.287 0.000 0.000 1.054 79 K CB 0.566 33.082 32.500 0.026 0.000 0.824 79 K HN 0.059 nan 8.250 nan 0.000 0.510 80 T N -1.242 113.237 114.554 -0.124 0.000 2.816 80 T HA 0.164 4.514 4.350 -0.000 0.000 0.299 80 T C -0.730 173.829 174.700 -0.236 0.000 1.230 80 T CA -0.752 61.203 62.100 -0.243 0.000 1.007 80 T CB 1.314 69.892 68.868 -0.484 0.000 1.289 80 T HN -0.112 nan 8.240 nan 0.000 0.508 81 D N 0.440 120.704 120.400 -0.227 0.000 2.346 81 D HA 0.299 4.939 4.640 -0.000 0.000 0.206 81 D C 0.754 176.938 176.300 -0.194 0.000 1.001 81 D CA 0.562 54.464 54.000 -0.163 0.000 0.871 81 D CB 0.698 41.432 40.800 -0.111 0.000 0.943 81 D HN 0.751 nan 8.370 nan 0.000 0.518 82 G N 0.009 108.603 108.800 -0.343 0.000 2.442 82 G HA2 0.382 4.342 3.960 -0.000 0.000 0.296 82 G HA3 0.382 4.342 3.960 -0.000 0.000 0.296 82 G C -1.731 172.914 174.900 -0.427 0.000 1.564 82 G CA -0.898 44.029 45.100 -0.288 0.000 0.828 82 G HN -0.084 nan 8.290 nan 0.000 0.571 83 F N 0.218 120.155 119.950 -0.021 0.000 2.443 83 F HA 0.686 5.213 4.527 -0.000 0.000 0.335 83 F C 0.384 176.169 175.800 -0.025 0.000 1.104 83 F CA -0.899 57.090 58.000 -0.018 0.000 1.013 83 F CB 2.546 41.538 39.000 -0.013 0.000 1.136 83 F HN 0.263 nan 8.300 nan 0.000 0.470 84 V N 4.673 124.681 119.914 0.156 0.000 2.487 84 V HA 0.443 4.563 4.120 -0.000 0.000 0.298 84 V C -0.245 175.903 176.094 0.091 0.000 1.028 84 V CA -0.757 61.591 62.300 0.081 0.000 0.860 84 V CB 1.930 33.770 31.823 0.029 0.000 0.991 84 V HN 0.534 nan 8.190 nan 0.000 0.427 85 I N 4.445 125.052 120.570 0.062 0.000 2.355 85 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 85 I C 0.537 176.696 176.117 0.070 0.000 0.999 85 I CA -0.355 60.986 61.300 0.068 0.000 1.163 85 I CB 2.035 40.068 38.000 0.055 0.000 1.316 85 I HN 0.684 nan 8.210 nan 0.000 0.454 86 T N 2.272 116.877 114.554 0.084 0.000 2.889 86 T HA 0.422 4.772 4.350 -0.000 0.000 0.291 86 T C -0.428 174.369 174.700 0.162 0.000 0.995 86 T CA -0.363 61.792 62.100 0.091 0.000 1.092 86 T CB 1.575 70.482 68.868 0.064 0.000 0.954 86 T HN 0.635 nan 8.240 nan 0.000 0.506 87 H N 0.240 119.319 119.070 0.014 0.000 3.094 87 H HA 0.390 4.946 4.556 -0.000 0.000 0.335 87 H C -0.037 175.313 175.328 0.038 0.000 1.254 87 H CA -0.266 55.798 56.048 0.026 0.000 1.240 87 H CB 1.421 31.196 29.762 0.021 0.000 1.936 87 H HN 1.071 nan 8.280 nan 0.000 0.536 88 G N 0.591 109.415 108.800 0.039 0.000 2.569 88 G HA2 0.220 4.180 3.960 -0.000 0.000 0.249 88 G HA3 0.220 4.180 3.960 -0.000 0.000 0.249 88 G C 1.116 176.223 174.900 0.345 0.000 1.216 88 G CA 0.275 45.454 45.100 0.132 0.000 0.845 88 G HN 0.682 nan 8.290 nan 0.000 0.568 89 T N -1.183 113.541 114.554 0.284 0.000 2.985 89 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 89 T C 1.763 176.694 174.700 0.384 0.000 1.076 89 T CA 1.476 63.828 62.100 0.420 0.000 1.135 89 T CB -0.110 69.011 68.868 0.422 0.000 0.890 89 T HN 0.492 nan 8.240 nan 0.000 0.480 90 E N 2.198 122.540 120.200 0.237 0.000 2.070 90 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 90 E C 2.073 178.800 176.600 0.212 0.000 1.004 90 E CA 2.042 58.543 56.400 0.170 0.000 0.805 90 E CB -0.526 29.237 29.700 0.105 0.000 0.744 90 E HN 0.833 nan 8.360 nan 0.000 0.451 91 T N -2.840 111.890 114.554 0.293 0.000 3.200 91 T HA 0.288 4.638 4.350 -0.000 0.000 0.284 91 T C 1.276 176.176 174.700 0.333 0.000 1.009 91 T CA -0.154 62.132 62.100 0.310 0.000 0.907 91 T CB -0.053 68.996 68.868 0.303 0.000 1.120 91 T HN 0.003 nan 8.240 nan 0.000 0.534 92 M N 2.706 122.481 119.600 0.292 0.000 2.089 92 M HA -0.239 4.241 4.480 -0.000 0.000 0.257 92 M C 2.351 178.639 176.300 -0.022 0.000 1.071 92 M CA 2.464 57.719 55.300 -0.075 0.000 1.096 92 M CB -0.256 32.290 32.600 -0.089 0.000 1.330 92 M HN 0.506 nan 8.290 nan 0.000 0.403 93 E N -0.668 119.632 120.200 0.167 0.000 2.338 93 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 93 E C 1.353 178.025 176.600 0.120 0.000 1.007 93 E CA 1.538 58.023 56.400 0.141 0.000 0.849 93 E CB -0.383 29.438 29.700 0.201 0.000 0.774 93 E HN 0.726 nan 8.360 nan 0.000 0.506 94 E N 0.591 120.891 120.200 0.168 0.000 2.075 94 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 94 E C 2.014 178.594 176.600 -0.034 0.000 0.969 94 E CA 1.327 57.851 56.400 0.207 0.000 0.815 94 E CB 0.065 30.031 29.700 0.444 0.000 0.776 94 E HN 0.186 nan 8.360 nan 0.000 0.457 95 T N 1.296 115.846 114.554 -0.008 0.000 2.788 95 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 95 T C 2.016 176.556 174.700 -0.266 0.000 1.044 95 T CA 1.141 63.062 62.100 -0.299 0.000 1.139 95 T CB -0.229 68.620 68.868 -0.032 0.000 0.867 95 T HN 0.222 nan 8.240 nan 0.000 0.454 96 A N 0.824 123.549 122.820 -0.158 0.000 1.883 96 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 96 A C 2.129 179.693 177.584 -0.033 0.000 1.186 96 A CA 1.633 53.603 52.037 -0.111 0.000 0.624 96 A CB -1.075 17.865 19.000 -0.100 0.000 0.822 96 A HN 0.527 nan 8.150 nan 0.000 0.444 97 Y N -0.784 119.425 120.300 -0.152 0.000 2.242 97 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 97 Y C 1.991 177.771 175.900 -0.199 0.000 1.137 97 Y CA 1.105 59.122 58.100 -0.139 0.000 1.181 97 Y CB -0.826 37.581 38.460 -0.089 0.000 0.989 97 Y HN 0.379 nan 8.280 nan 0.000 0.527 98 F N -0.179 119.461 119.950 -0.517 0.000 2.134 98 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 98 F C 1.901 177.416 175.800 -0.476 0.000 1.097 98 F CA 1.629 59.220 58.000 -0.682 0.000 1.264 98 F CB -0.357 37.955 39.000 -1.146 0.000 1.001 98 F HN 0.004 nan 8.300 nan 0.000 0.479 99 L N -0.198 120.921 121.223 -0.172 0.000 2.156 99 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 99 L C 2.034 178.781 176.870 -0.205 0.000 1.095 99 L CA 1.368 56.119 54.840 -0.148 0.000 0.770 99 L CB -0.772 41.235 42.059 -0.087 0.000 0.914 99 L HN 0.099 nan 8.230 nan 0.000 0.439 100 D N 0.036 120.331 120.400 -0.175 0.000 2.182 100 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 100 D C 1.908 178.130 176.300 -0.130 0.000 0.986 100 D CA 1.093 55.031 54.000 -0.105 0.000 0.847 100 D CB 0.242 41.058 40.800 0.027 0.000 0.942 100 D HN 0.047 nan 8.370 nan 0.000 0.467 101 L N -0.523 120.506 121.223 -0.323 0.000 2.416 101 L HA 0.155 4.495 4.340 -0.000 0.000 0.216 101 L C 2.124 178.829 176.870 -0.274 0.000 1.098 101 L CA 1.165 55.822 54.840 -0.306 0.000 0.840 101 L CB -0.432 41.272 42.059 -0.593 0.000 0.981 101 L HN 0.212 nan 8.230 nan 0.000 0.462 102 T N -5.917 108.393 114.554 -0.406 0.000 2.975 102 T HA 0.202 4.552 4.350 -0.000 0.000 0.257 102 T C 0.627 175.209 174.700 -0.196 0.000 1.003 102 T CA -0.106 61.784 62.100 -0.349 0.000 0.932 102 T CB 0.024 68.509 68.868 -0.638 0.000 1.087 102 T HN -0.164 nan 8.240 nan 0.000 0.512 103 V N 2.835 122.651 119.914 -0.163 0.000 2.521 103 V HA 0.297 4.417 4.120 -0.000 0.000 0.286 103 V C 0.954 177.009 176.094 -0.065 0.000 1.034 103 V CA -0.041 62.195 62.300 -0.108 0.000 1.045 103 V CB 0.971 32.730 31.823 -0.107 0.000 0.974 103 V HN 0.249 nan 8.190 nan 0.000 0.480 104 K N 2.554 122.923 120.400 -0.052 0.000 2.358 104 K HA 0.205 4.525 4.320 -0.000 0.000 0.197 104 K C 0.318 176.914 176.600 -0.006 0.000 1.025 104 K CA 0.020 56.291 56.287 -0.028 0.000 1.104 104 K CB 0.035 32.518 32.500 -0.029 0.000 0.855 104 K HN 0.732 nan 8.250 nan 0.000 0.531 105 c N 1.303 119.900 118.600 -0.004 0.000 2.593 105 c HA 0.173 4.742 4.570 -0.000 0.000 0.409 105 c C 1.026 175.146 174.090 0.052 0.000 1.304 105 c CA -0.470 55.882 56.329 0.039 0.000 2.007 105 c CB 0.024 42.577 42.510 0.071 0.000 2.614 105 c HN 0.442 nan 8.230 nan 0.000 0.585 106 D N 2.625 123.059 120.400 0.055 0.000 2.328 106 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 106 D C 0.520 176.849 176.300 0.049 0.000 1.072 106 D CA 0.572 54.598 54.000 0.044 0.000 0.850 106 D CB 0.306 41.121 40.800 0.026 0.000 0.922 106 D HN 0.639 nan 8.370 nan 0.000 0.516 107 K N 1.058 121.509 120.400 0.085 0.000 2.106 107 K HA 0.388 4.708 4.320 -0.000 0.000 0.246 107 K C -2.559 174.095 176.600 0.091 0.000 0.987 107 K CA -1.784 54.548 56.287 0.075 0.000 0.904 107 K CB 0.482 33.023 32.500 0.069 0.000 1.071 107 K HN -0.220 nan 8.250 nan 0.000 0.453 108 P HA 0.016 nan 4.420 nan 0.000 0.266 108 P C -0.952 176.406 177.300 0.097 0.000 1.215 108 P CA -0.056 63.068 63.100 0.040 0.000 0.763 108 P CB 0.405 32.110 31.700 0.009 0.000 0.806 109 V N 5.587 125.541 119.914 0.065 0.000 2.357 109 V HA 0.327 4.446 4.120 -0.000 0.000 0.284 109 V C 0.143 176.243 176.094 0.010 0.000 1.018 109 V CA -0.479 61.866 62.300 0.076 0.000 0.841 109 V CB 1.818 33.652 31.823 0.018 0.000 0.991 109 V HN 0.222 nan 8.190 nan 0.000 0.437 110 V N 5.883 125.808 119.914 0.017 0.000 2.656 110 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 110 V C -0.173 175.896 176.094 -0.041 0.000 1.051 110 V CA -0.648 61.635 62.300 -0.029 0.000 0.893 110 V CB 2.042 33.846 31.823 -0.032 0.000 0.999 110 V HN 0.813 nan 8.190 nan 0.000 0.426 111 M N 4.287 123.834 119.600 -0.090 0.000 2.508 111 M HA 0.840 5.320 4.480 -0.000 0.000 0.327 111 M C -0.984 175.237 176.300 -0.132 0.000 1.160 111 M CA -0.868 54.366 55.300 -0.110 0.000 0.980 111 M CB 2.146 34.638 32.600 -0.180 0.000 1.693 111 M HN 0.523 nan 8.290 nan 0.000 0.452 112 V N -0.542 119.319 119.914 -0.089 0.000 3.007 112 V HA 1.061 5.181 4.120 -0.000 0.000 0.311 112 V C -0.291 175.785 176.094 -0.030 0.000 1.120 112 V CA -0.682 61.568 62.300 -0.083 0.000 0.980 112 V CB 1.497 33.298 31.823 -0.036 0.000 1.033 112 V HN 1.041 nan 8.190 nan 0.000 0.429 113 G N 0.226 109.012 108.800 -0.025 0.000 2.866 113 G HA2 0.958 4.917 3.960 -0.000 0.000 0.289 113 G HA3 0.958 4.917 3.960 -0.000 0.000 0.289 113 G C -1.317 173.626 174.900 0.072 0.000 1.396 113 G CA -0.375 44.757 45.100 0.052 0.000 0.848 113 G HN 1.535 nan 8.290 nan 0.000 0.515 114 A N -0.495 122.385 122.820 0.100 0.000 2.449 114 A HA 0.635 4.955 4.320 -0.000 0.000 0.302 114 A C 0.398 178.051 177.584 0.116 0.000 1.048 114 A CA -0.576 51.521 52.037 0.101 0.000 0.708 114 A CB 1.724 20.772 19.000 0.080 0.000 1.274 114 A HN 0.484 nan 8.150 nan 0.000 0.410 115 M N 0.475 120.145 119.600 0.116 0.000 2.514 115 M HA 0.154 4.634 4.480 -0.000 0.000 0.258 115 M C 0.707 177.049 176.300 0.070 0.000 1.119 115 M CA 1.025 56.386 55.300 0.102 0.000 1.111 115 M CB -0.645 32.013 32.600 0.097 0.000 1.390 115 M HN 0.689 nan 8.290 nan 0.000 0.475 116 R N 0.162 120.702 120.500 0.066 0.000 2.664 116 R HA 0.430 4.770 4.340 -0.000 0.000 0.286 116 R C -2.398 173.930 176.300 0.047 0.000 0.967 116 R CA -1.663 54.467 56.100 0.050 0.000 0.933 116 R CB 1.151 31.479 30.300 0.047 0.000 1.146 116 R HN -0.087 nan 8.270 nan 0.000 0.468 117 P HA 0.008 nan 4.420 nan 0.000 0.271 117 P C 0.111 177.430 177.300 0.032 0.000 1.218 117 P CA -0.038 63.082 63.100 0.032 0.000 0.780 117 P CB 0.980 32.694 31.700 0.024 0.000 0.901 118 S N 0.781 116.500 115.700 0.032 0.000 2.474 118 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 118 S C 1.704 176.319 174.600 0.025 0.000 0.997 118 S CA 1.772 59.990 58.200 0.032 0.000 0.949 118 S CB -0.924 62.295 63.200 0.032 0.000 0.766 118 S HN 0.708 nan 8.310 nan 0.000 0.517 119 T N -0.464 114.102 114.554 0.020 0.000 3.067 119 T HA 0.161 4.511 4.350 -0.000 0.000 0.261 119 T C 0.772 175.481 174.700 0.014 0.000 1.110 119 T CA 0.405 62.514 62.100 0.015 0.000 1.113 119 T CB -0.291 68.585 68.868 0.013 0.000 0.917 119 T HN 0.266 nan 8.240 nan 0.000 0.499 120 S N 1.459 117.170 115.700 0.017 0.000 2.584 120 S HA 0.366 4.835 4.470 -0.000 0.000 0.270 120 S C 0.158 174.767 174.600 0.014 0.000 1.346 120 S CA -0.598 57.611 58.200 0.016 0.000 1.018 120 S CB 0.315 63.527 63.200 0.020 0.000 0.899 120 S HN 0.489 nan 8.310 nan 0.000 0.542 121 M N 1.996 121.603 119.600 0.011 0.000 2.239 121 M HA 0.030 4.510 4.480 -0.000 0.000 0.348 121 M C 0.474 176.781 176.300 0.011 0.000 1.239 121 M CA 0.523 55.828 55.300 0.007 0.000 1.114 121 M CB -0.059 32.544 32.600 0.005 0.000 1.641 121 M HN 0.881 nan 8.290 nan 0.000 0.453 122 S N 1.446 117.151 115.700 0.008 0.000 3.641 122 S HA -0.165 4.305 4.470 -0.000 0.000 0.346 122 S C 0.095 174.711 174.600 0.027 0.000 1.074 122 S CA 0.361 58.568 58.200 0.012 0.000 1.026 122 S CB -1.739 61.468 63.200 0.011 0.000 0.908 122 S HN 0.967 nan 8.310 nan 0.000 0.479 123 A N 1.448 124.286 122.820 0.030 0.000 2.540 123 A HA 0.339 4.659 4.320 -0.000 0.000 0.239 123 A C 1.291 178.914 177.584 0.064 0.000 1.061 123 A CA 0.412 52.475 52.037 0.044 0.000 0.758 123 A CB 0.247 19.271 19.000 0.041 0.000 0.991 123 A HN 0.563 nan 8.150 nan 0.000 0.502 124 D N 2.484 122.932 120.400 0.079 0.000 2.333 124 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 124 D C 1.499 177.871 176.300 0.119 0.000 0.984 124 D CA 0.975 55.041 54.000 0.110 0.000 0.873 124 D CB -0.751 40.114 40.800 0.109 0.000 0.935 124 D HN 0.557 nan 8.370 nan 0.000 0.521 125 G N 2.137 110.994 108.800 0.094 0.000 2.491 125 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 125 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 125 G C -0.588 174.375 174.900 0.105 0.000 1.180 125 G CA 0.891 46.043 45.100 0.088 0.000 0.774 125 G HN 0.332 nan 8.290 nan 0.000 0.562 126 P HA -0.155 nan 4.420 nan 0.000 0.213 126 P C 1.645 179.078 177.300 0.222 0.000 1.170 126 P CA 0.839 64.020 63.100 0.135 0.000 0.902 126 P CB -0.190 31.572 31.700 0.102 0.000 0.789 127 F N 0.329 120.306 119.950 0.046 0.000 2.171 127 F HA -0.135 4.391 4.527 -0.000 0.000 0.300 127 F C 1.863 177.732 175.800 0.115 0.000 1.090 127 F CA 1.224 59.267 58.000 0.072 0.000 1.293 127 F CB -1.085 37.936 39.000 0.034 0.000 1.013 127 F HN -0.151 nan 8.300 nan 0.000 0.486 128 N N 0.540 119.296 118.700 0.093 0.000 2.104 128 N HA -0.207 4.532 4.740 -0.000 0.000 0.190 128 N C 2.248 177.741 175.510 -0.028 0.000 1.024 128 N CA 1.269 54.306 53.050 -0.022 0.000 0.853 128 N CB -0.722 37.780 38.487 0.025 0.000 1.008 128 N HN 0.353 nan 8.380 nan 0.000 0.424 129 L N -0.394 120.857 121.223 0.047 0.000 2.027 129 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 129 L C 2.263 179.161 176.870 0.048 0.000 1.074 129 L CA 1.152 56.018 54.840 0.044 0.000 0.745 129 L CB -0.393 41.711 42.059 0.074 0.000 0.898 129 L HN 0.120 nan 8.230 nan 0.000 0.433 130 Y N 1.437 121.717 120.300 -0.033 0.000 2.040 130 Y HA -0.378 4.171 4.550 -0.000 0.000 0.275 130 Y C 2.476 178.303 175.900 -0.122 0.000 1.171 130 Y CA 2.365 60.443 58.100 -0.037 0.000 1.123 130 Y CB -0.445 38.043 38.460 0.047 0.000 0.963 130 Y HN 0.287 nan 8.280 nan 0.000 0.493 131 N N 0.350 118.938 118.700 -0.187 0.000 2.223 131 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 131 N C 1.925 177.294 175.510 -0.235 0.000 1.016 131 N CA 1.323 54.184 53.050 -0.316 0.000 0.863 131 N CB -0.765 37.483 38.487 -0.400 0.000 0.983 131 N HN 0.568 nan 8.380 nan 0.000 0.429 132 A N 0.576 123.298 122.820 -0.164 0.000 1.877 132 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 132 A C 2.491 180.002 177.584 -0.121 0.000 1.186 132 A CA 1.404 53.369 52.037 -0.119 0.000 0.620 132 A CB -0.752 18.203 19.000 -0.075 0.000 0.822 132 A HN 0.108 nan 8.150 nan 0.000 0.443 133 V N -0.356 119.474 119.914 -0.140 0.000 2.358 133 V HA -0.212 3.907 4.120 -0.000 0.000 0.246 133 V C 2.563 178.549 176.094 -0.179 0.000 1.047 133 V CA 1.774 63.991 62.300 -0.138 0.000 1.035 133 V CB -0.819 30.930 31.823 -0.123 0.000 0.658 133 V HN 0.360 nan 8.190 nan 0.000 0.452 134 V N 0.360 120.103 119.914 -0.284 0.000 2.317 134 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 134 V C 2.542 178.546 176.094 -0.150 0.000 1.065 134 V CA 2.841 64.980 62.300 -0.268 0.000 1.049 134 V CB -1.162 30.453 31.823 -0.347 0.000 0.651 134 V HN 0.646 nan 8.190 nan 0.000 0.450 135 T N -0.030 114.446 114.554 -0.130 0.000 2.812 135 T HA -0.036 4.314 4.350 -0.000 0.000 0.264 135 T C 1.976 176.659 174.700 -0.028 0.000 1.042 135 T CA 1.363 63.426 62.100 -0.062 0.000 1.140 135 T CB -0.351 68.479 68.868 -0.063 0.000 0.870 135 T HN 0.578 nan 8.240 nan 0.000 0.445 136 A N 1.093 123.883 122.820 -0.050 0.000 2.066 136 A HA 0.399 4.718 4.320 -0.000 0.000 0.218 136 A C 2.359 179.915 177.584 -0.046 0.000 1.157 136 A CA 1.276 53.291 52.037 -0.036 0.000 0.670 136 A CB -0.590 18.387 19.000 -0.040 0.000 0.804 136 A HN 0.477 nan 8.150 nan 0.000 0.453 137 A N -0.864 121.920 122.820 -0.061 0.000 2.218 137 A HA 0.154 4.474 4.320 -0.000 0.000 0.209 137 A C 0.668 178.231 177.584 -0.036 0.000 1.168 137 A CA 0.369 52.371 52.037 -0.059 0.000 0.804 137 A CB -0.110 18.844 19.000 -0.077 0.000 0.834 137 A HN 0.369 nan 8.150 nan 0.000 0.482 138 D N 0.245 120.635 120.400 -0.016 0.000 2.249 138 D HA 0.184 4.824 4.640 -0.000 0.000 0.246 138 D C 0.644 176.957 176.300 0.021 0.000 1.114 138 D CA -0.289 53.720 54.000 0.015 0.000 0.854 138 D CB 0.927 41.758 40.800 0.051 0.000 1.132 138 D HN 0.023 nan 8.370 nan 0.000 0.461 139 K N 2.635 123.042 120.400 0.012 0.000 2.280 139 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 139 K C 1.413 178.009 176.600 -0.008 0.000 1.047 139 K CA 0.639 56.925 56.287 -0.002 0.000 0.942 139 K CB -0.023 32.475 32.500 -0.004 0.000 0.739 139 K HN 0.437 nan 8.250 nan 0.000 0.457 140 A N 1.075 123.908 122.820 0.022 0.000 2.167 140 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 140 A C 1.879 179.369 177.584 -0.158 0.000 1.151 140 A CA 0.797 52.822 52.037 -0.021 0.000 0.735 140 A CB -0.159 18.898 19.000 0.096 0.000 0.802 140 A HN 0.129 nan 8.150 nan 0.000 0.467 141 S N 0.011 115.692 115.700 -0.032 0.000 2.607 141 S HA 0.378 4.848 4.470 -0.000 0.000 0.224 141 S C 0.910 175.440 174.600 -0.116 0.000 0.969 141 S CA 0.358 58.517 58.200 -0.068 0.000 0.927 141 S CB -0.305 62.942 63.200 0.078 0.000 0.772 141 S HN 0.703 nan 8.310 nan 0.000 0.533 142 A N 1.834 124.592 122.820 -0.104 0.000 2.293 142 A HA 0.593 4.913 4.320 -0.000 0.000 0.302 142 A C 0.717 178.255 177.584 -0.076 0.000 1.119 142 A CA -0.610 51.385 52.037 -0.069 0.000 0.823 142 A CB 0.184 19.162 19.000 -0.037 0.000 1.097 142 A HN 0.327 nan 8.150 nan 0.000 0.491 143 N N -0.325 118.362 118.700 -0.022 0.000 2.850 143 N HA -0.145 4.594 4.740 -0.000 0.000 0.249 143 N C 0.415 175.961 175.510 0.059 0.000 1.060 143 N CA 1.381 54.455 53.050 0.039 0.000 0.825 143 N CB -0.684 37.803 38.487 -0.000 0.000 1.132 143 N HN 0.818 nan 8.380 nan 0.000 0.564 144 R N 0.668 121.121 120.500 -0.079 0.000 2.437 144 R HA 0.347 4.687 4.340 -0.000 0.000 0.257 144 R C 1.269 177.294 176.300 -0.458 0.000 0.927 144 R CA 0.548 56.546 56.100 -0.170 0.000 1.078 144 R CB 0.869 31.043 30.300 -0.209 0.000 1.161 144 R HN 0.305 nan 8.270 nan 0.000 0.529 145 G N 0.979 109.376 108.800 -0.671 0.000 2.698 145 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.225 145 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.225 145 G C -0.455 174.254 174.900 -0.317 0.000 1.345 145 G CA -0.745 43.862 45.100 -0.822 0.000 0.871 145 G HN -0.009 nan 8.290 nan 0.000 0.540 146 V N 0.520 120.301 119.914 -0.221 0.000 2.715 146 V HA 0.500 4.619 4.120 -0.000 0.000 0.299 146 V C 0.428 176.452 176.094 -0.117 0.000 1.054 146 V CA -0.115 62.108 62.300 -0.128 0.000 1.077 146 V CB 1.155 32.917 31.823 -0.101 0.000 0.972 146 V HN 0.690 nan 8.190 nan 0.000 0.484 147 L N 5.253 126.421 121.223 -0.093 0.000 2.362 147 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 147 L C -0.228 176.581 176.870 -0.102 0.000 1.002 147 L CA -0.288 54.502 54.840 -0.083 0.000 0.818 147 L CB 2.000 44.028 42.059 -0.051 0.000 1.298 147 L HN 0.343 nan 8.230 nan 0.000 0.420 148 V N 3.410 123.252 119.914 -0.121 0.000 2.417 148 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 148 V C -0.438 175.559 176.094 -0.161 0.000 1.024 148 V CA -0.713 61.480 62.300 -0.179 0.000 0.861 148 V CB 2.083 33.755 31.823 -0.251 0.000 0.985 148 V HN 0.422 nan 8.190 nan 0.000 0.436 149 V N 6.743 126.559 119.914 -0.164 0.000 2.326 149 V HA 0.573 4.693 4.120 -0.000 0.000 0.281 149 V C -0.177 175.835 176.094 -0.136 0.000 1.015 149 V CA -0.241 61.975 62.300 -0.141 0.000 0.823 149 V CB 1.275 33.021 31.823 -0.128 0.000 1.009 149 V HN 0.750 nan 8.190 nan 0.000 0.436 150 M N 3.616 123.155 119.600 -0.102 0.000 2.378 150 M HA 0.445 4.925 4.480 -0.000 0.000 0.289 150 M C 0.164 176.472 176.300 0.014 0.000 1.136 150 M CA -0.638 54.640 55.300 -0.037 0.000 0.917 150 M CB 1.548 34.149 32.600 0.002 0.000 1.669 150 M HN 0.664 nan 8.290 nan 0.000 0.461 151 N N 2.580 121.301 118.700 0.036 0.000 2.725 151 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 151 N C -0.777 174.761 175.510 0.046 0.000 1.031 151 N CA 1.468 54.560 53.050 0.071 0.000 0.720 151 N CB -0.902 37.649 38.487 0.107 0.000 0.930 151 N HN 0.808 nan 8.380 nan 0.000 0.543 152 D N -2.411 117.970 120.400 -0.032 0.000 3.041 152 D HA -0.165 4.475 4.640 -0.000 0.000 0.220 152 D C -0.572 175.696 176.300 -0.053 0.000 1.157 152 D CA 1.728 55.688 54.000 -0.068 0.000 0.876 152 D CB -1.740 39.066 40.800 0.010 0.000 1.107 152 D HN 0.576 nan 8.370 nan 0.000 0.422 153 T N -0.682 113.828 114.554 -0.074 0.000 2.909 153 T HA 0.592 4.942 4.350 -0.000 0.000 0.299 153 T C -0.060 174.535 174.700 -0.175 0.000 1.073 153 T CA -0.614 61.399 62.100 -0.146 0.000 0.999 153 T CB 2.939 71.755 68.868 -0.087 0.000 1.098 153 T HN -0.150 nan 8.240 nan 0.000 0.477 154 V N 3.712 123.486 119.914 -0.233 0.000 2.398 154 V HA 0.589 4.708 4.120 -0.000 0.000 0.286 154 V C -0.624 175.394 176.094 -0.127 0.000 1.026 154 V CA -0.637 61.569 62.300 -0.157 0.000 0.868 154 V CB 1.002 32.737 31.823 -0.146 0.000 0.982 154 V HN 0.645 nan 8.190 nan 0.000 0.443 155 L N 4.652 125.822 121.223 -0.088 0.000 2.370 155 L HA 0.602 4.942 4.340 -0.000 0.000 0.266 155 L C -0.104 176.735 176.870 -0.052 0.000 1.002 155 L CA -0.697 54.105 54.840 -0.063 0.000 0.818 155 L CB 2.098 44.132 42.059 -0.042 0.000 1.325 155 L HN 0.714 nan 8.230 nan 0.000 0.418 156 D N 1.086 121.463 120.400 -0.037 0.000 2.283 156 D HA 0.096 4.736 4.640 -0.000 0.000 0.248 156 D C 0.894 177.167 176.300 -0.046 0.000 1.072 156 D CA -0.204 53.766 54.000 -0.049 0.000 0.929 156 D CB 2.159 42.933 40.800 -0.044 0.000 1.182 156 D HN 0.608 nan 8.370 nan 0.000 0.433 157 G N 1.546 110.317 108.800 -0.050 0.000 2.446 157 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 157 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 157 G C 1.551 176.438 174.900 -0.021 0.000 1.168 157 G CA 0.813 45.903 45.100 -0.016 0.000 0.771 157 G HN 0.643 nan 8.290 nan 0.000 0.551 158 R N 0.094 120.562 120.500 -0.053 0.000 2.082 158 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 158 R C 2.160 178.313 176.300 -0.244 0.000 1.136 158 R CA 1.994 57.906 56.100 -0.313 0.000 0.935 158 R CB -0.490 29.689 30.300 -0.202 0.000 0.842 158 R HN 0.297 nan 8.270 nan 0.000 0.430 159 D N -0.191 120.158 120.400 -0.085 0.000 2.317 159 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 159 D C 0.006 176.315 176.300 0.015 0.000 0.966 159 D CA 0.134 54.129 54.000 -0.009 0.000 0.876 159 D CB 0.249 41.099 40.800 0.083 0.000 0.927 159 D HN -0.024 nan 8.370 nan 0.000 0.519 160 V N -0.106 119.820 119.914 0.021 0.000 2.715 160 V HA 0.382 4.502 4.120 -0.000 0.000 0.299 160 V C 0.201 176.375 176.094 0.133 0.000 1.054 160 V CA 0.598 62.951 62.300 0.089 0.000 1.077 160 V CB 1.297 33.172 31.823 0.088 0.000 0.972 160 V HN 0.187 nan 8.190 nan 0.000 0.484 161 T N 5.300 119.956 114.554 0.170 0.000 2.792 161 T HA 0.371 4.721 4.350 -0.000 0.000 0.303 161 T C -1.069 173.623 174.700 -0.014 0.000 1.310 161 T CA -0.792 61.380 62.100 0.120 0.000 1.007 161 T CB 1.608 70.504 68.868 0.047 0.000 1.335 161 T HN 0.799 nan 8.240 nan 0.000 0.504 162 K N 1.500 121.789 120.400 -0.185 0.000 2.248 162 K HA 0.438 4.757 4.320 -0.000 0.000 0.281 162 K C 1.113 177.564 176.600 -0.249 0.000 1.054 162 K CA -0.107 55.876 56.287 -0.507 0.000 0.903 162 K CB 0.751 32.958 32.500 -0.489 0.000 1.077 162 K HN 0.761 nan 8.250 nan 0.000 0.474 163 T N 0.148 114.567 114.554 -0.224 0.000 3.014 163 T HA 0.099 4.448 4.350 -0.000 0.000 0.250 163 T C 0.501 175.144 174.700 -0.095 0.000 1.060 163 T CA -0.153 61.879 62.100 -0.112 0.000 1.040 163 T CB 0.076 68.903 68.868 -0.067 0.000 0.971 163 T HN 0.470 nan 8.240 nan 0.000 0.497 164 N N 0.646 119.270 118.700 -0.126 0.000 2.242 164 N HA 0.181 4.920 4.740 -0.000 0.000 0.292 164 N C 0.685 176.139 175.510 -0.094 0.000 1.125 164 N CA 0.146 53.146 53.050 -0.084 0.000 0.783 164 N CB 2.462 40.914 38.487 -0.057 0.000 1.558 164 N HN 0.162 nan 8.380 nan 0.000 0.472 165 T N -1.933 112.584 114.554 -0.061 0.000 2.951 165 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 165 T C 1.364 176.041 174.700 -0.038 0.000 1.073 165 T CA 1.879 63.947 62.100 -0.052 0.000 1.134 165 T CB -0.261 68.586 68.868 -0.036 0.000 0.884 165 T HN 0.675 nan 8.240 nan 0.000 0.479 166 T N -2.771 111.765 114.554 -0.029 0.000 3.028 166 T HA 0.191 4.541 4.350 -0.000 0.000 0.262 166 T C 0.164 174.864 174.700 0.001 0.000 0.916 166 T CA -0.362 61.732 62.100 -0.009 0.000 0.873 166 T CB -0.084 68.782 68.868 -0.004 0.000 1.232 166 T HN 0.224 nan 8.240 nan 0.000 0.529 167 D N 2.827 123.222 120.400 -0.008 0.000 2.424 167 D HA 0.081 4.721 4.640 -0.000 0.000 0.244 167 D C 1.844 178.159 176.300 0.025 0.000 1.134 167 D CA 0.191 54.195 54.000 0.006 0.000 0.881 167 D CB 1.905 42.703 40.800 -0.002 0.000 1.191 167 D HN 0.155 nan 8.370 nan 0.000 0.445 168 V N 2.328 122.270 119.914 0.046 0.000 2.759 168 V HA -0.032 4.088 4.120 -0.000 0.000 0.256 168 V C 1.516 177.666 176.094 0.093 0.000 1.080 168 V CA 1.535 63.881 62.300 0.076 0.000 1.101 168 V CB -0.971 30.900 31.823 0.080 0.000 0.698 168 V HN 0.548 nan 8.190 nan 0.000 0.477 169 A N -0.042 122.820 122.820 0.070 0.000 2.532 169 A HA 0.261 4.581 4.320 -0.000 0.000 0.273 169 A C 1.904 179.523 177.584 0.059 0.000 1.342 169 A CA 0.706 52.791 52.037 0.080 0.000 0.929 169 A CB -0.680 18.360 19.000 0.067 0.000 1.051 169 A HN 0.502 nan 8.150 nan 0.000 0.521 170 T N -0.722 113.845 114.554 0.022 0.000 2.777 170 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 170 T C 0.282 174.883 174.700 -0.165 0.000 1.040 170 T CA 0.863 62.895 62.100 -0.113 0.000 1.141 170 T CB -0.501 68.222 68.868 -0.242 0.000 0.868 170 T HN 0.308 nan 8.240 nan 0.000 0.444 171 F N 2.715 122.677 119.950 0.021 0.000 2.502 171 F HA 0.414 4.940 4.527 -0.000 0.000 0.371 171 F C 0.666 176.472 175.800 0.011 0.000 1.083 171 F CA -0.026 57.981 58.000 0.013 0.000 1.174 171 F CB 0.435 39.438 39.000 0.005 0.000 1.096 171 F HN -0.006 nan 8.300 nan 0.000 0.545 172 K N 1.319 121.804 120.400 0.141 0.000 2.477 172 K HA 0.441 4.761 4.320 -0.000 0.000 0.255 172 K C -0.846 175.803 176.600 0.082 0.000 0.952 172 K CA -1.004 55.340 56.287 0.095 0.000 0.826 172 K CB 2.124 34.659 32.500 0.058 0.000 1.331 172 K HN 0.228 nan 8.250 nan 0.000 0.437 173 S N 1.870 117.607 115.700 0.063 0.000 2.835 173 S HA 0.022 4.492 4.470 -0.000 0.000 0.286 173 S C 1.264 175.890 174.600 0.043 0.000 1.194 173 S CA -0.599 57.635 58.200 0.058 0.000 1.031 173 S CB 0.181 63.416 63.200 0.058 0.000 1.216 173 S HN 0.536 nan 8.310 nan 0.000 0.502 174 V N 1.117 121.047 119.914 0.025 0.000 3.078 174 V HA -0.063 4.057 4.120 -0.000 0.000 0.265 174 V C 1.301 177.365 176.094 -0.050 0.000 1.122 174 V CA 1.281 63.579 62.300 -0.004 0.000 1.141 174 V CB -0.424 31.396 31.823 -0.005 0.000 0.735 174 V HN 0.617 nan 8.190 nan 0.000 0.498 175 N N -0.748 117.908 118.700 -0.073 0.000 2.508 175 N HA 0.116 4.856 4.740 -0.000 0.000 0.186 175 N C 1.189 176.427 175.510 -0.453 0.000 1.034 175 N CA 1.260 54.149 53.050 -0.269 0.000 0.885 175 N CB 0.183 38.499 38.487 -0.286 0.000 1.135 175 N HN 0.628 nan 8.380 nan 0.000 0.435 176 Y N 0.350 120.655 120.300 0.009 0.000 2.500 176 Y HA 0.394 4.944 4.550 -0.000 0.000 0.246 176 Y C 1.177 177.085 175.900 0.014 0.000 1.146 176 Y CA 0.067 58.173 58.100 0.011 0.000 1.230 176 Y CB 0.740 39.203 38.460 0.006 0.000 1.214 176 Y HN 0.026 nan 8.280 nan 0.000 0.526 177 G N 1.301 110.174 108.800 0.121 0.000 2.795 177 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.664 177 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.664 177 G C -2.861 172.067 174.900 0.047 0.000 1.381 177 G CA -1.107 44.042 45.100 0.082 0.000 0.853 177 G HN -0.006 nan 8.290 nan 0.000 0.545 178 P HA 0.518 nan 4.420 nan 0.000 0.277 178 P C 0.724 177.966 177.300 -0.096 0.000 1.271 178 P CA -0.536 62.492 63.100 -0.120 0.000 0.795 178 P CB 0.595 32.083 31.700 -0.353 0.000 1.101 179 L N -1.097 120.069 121.223 -0.095 0.000 2.357 179 L HA 0.424 4.764 4.340 -0.000 0.000 0.211 179 L C 1.399 178.269 176.870 0.000 0.000 1.075 179 L CA 0.990 55.842 54.840 0.020 0.000 0.830 179 L CB -1.134 41.003 42.059 0.129 0.000 0.996 179 L HN 0.609 nan 8.230 nan 0.000 0.467 180 G N -2.654 105.998 108.800 -0.247 0.000 2.646 180 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 180 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 180 G C -2.126 172.448 174.900 -0.543 0.000 1.445 180 G CA -0.334 44.542 45.100 -0.373 0.000 0.814 180 G HN -0.217 nan 8.290 nan 0.000 0.495 181 Y N -0.629 119.556 120.300 -0.192 0.000 2.499 181 Y HA 0.650 5.200 4.550 -0.000 0.000 0.347 181 Y C 0.374 176.074 175.900 -0.333 0.000 0.987 181 Y CA -0.796 57.166 58.100 -0.230 0.000 1.044 181 Y CB 2.355 40.715 38.460 -0.166 0.000 1.245 181 Y HN 0.373 nan 8.280 nan 0.000 0.461 182 I N 3.478 123.902 120.570 -0.243 0.000 2.354 182 I HA 0.384 4.553 4.170 -0.000 0.000 0.292 182 I C -1.095 174.800 176.117 -0.371 0.000 0.989 182 I CA -0.680 60.473 61.300 -0.246 0.000 1.188 182 I CB 1.036 38.921 38.000 -0.193 0.000 1.342 182 I HN 0.629 nan 8.210 nan 0.000 0.457 183 H N 4.747 123.854 119.070 0.062 0.000 2.589 183 H HA 0.350 4.906 4.556 -0.000 0.000 0.351 183 H C -0.293 175.096 175.328 0.102 0.000 1.074 183 H CA -0.989 55.114 56.048 0.091 0.000 1.203 183 H CB 0.935 30.735 29.762 0.064 0.000 1.558 183 H HN 0.465 nan 8.280 nan 0.000 0.522 184 N N 2.545 121.400 118.700 0.260 0.000 2.702 184 N HA -0.230 4.510 4.740 -0.000 0.000 0.261 184 N C 1.055 176.681 175.510 0.193 0.000 0.965 184 N CA 1.453 54.637 53.050 0.223 0.000 0.795 184 N CB -1.019 37.563 38.487 0.159 0.000 0.909 184 N HN 1.224 nan 8.380 nan 0.000 0.546 185 G N -1.578 107.334 108.800 0.186 0.000 2.148 185 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.254 185 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.254 185 G C -0.022 174.898 174.900 0.034 0.000 0.981 185 G CA 1.029 46.188 45.100 0.099 0.000 0.670 185 G HN 0.591 nan 8.290 nan 0.000 0.528 186 K N -0.547 119.884 120.400 0.051 0.000 2.318 186 K HA 0.765 5.085 4.320 -0.000 0.000 0.249 186 K C -0.089 176.507 176.600 -0.005 0.000 0.942 186 K CA -0.923 55.380 56.287 0.026 0.000 0.808 186 K CB 2.096 34.630 32.500 0.056 0.000 1.189 186 K HN 0.160 nan 8.250 nan 0.000 0.428 187 I N 1.212 121.744 120.570 -0.064 0.000 2.354 187 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 187 I C -0.572 175.461 176.117 -0.139 0.000 0.989 187 I CA -0.672 60.509 61.300 -0.197 0.000 1.188 187 I CB 1.377 39.104 38.000 -0.456 0.000 1.342 187 I HN 0.519 nan 8.210 nan 0.000 0.457 188 D N 6.360 126.716 120.400 -0.072 0.000 2.441 188 D HA 0.150 4.790 4.640 -0.000 0.000 0.221 188 D C -1.051 175.227 176.300 -0.038 0.000 1.156 188 D CA -0.128 53.884 54.000 0.021 0.000 0.896 188 D CB 0.199 41.078 40.800 0.132 0.000 1.028 188 D HN 0.158 nan 8.370 nan 0.000 0.509 189 Y N 2.038 122.362 120.300 0.040 0.000 2.327 189 Y HA 0.235 4.785 4.550 -0.000 0.000 0.336 189 Y C 1.370 177.286 175.900 0.026 0.000 1.035 189 Y CA 0.016 58.124 58.100 0.013 0.000 1.165 189 Y CB 1.566 40.025 38.460 -0.002 0.000 1.181 189 Y HN 0.390 nan 8.280 nan 0.000 0.494 190 Q N 2.597 122.517 119.800 0.200 0.000 2.140 190 Q HA 0.294 4.633 4.340 -0.000 0.000 0.227 190 Q C -0.163 175.899 176.000 0.103 0.000 0.798 190 Q CA -0.009 55.873 55.803 0.132 0.000 0.987 190 Q CB 1.132 29.940 28.738 0.116 0.000 1.161 190 Q HN 0.522 nan 8.270 nan 0.000 0.480 191 R N -0.481 120.086 120.500 0.112 0.000 2.764 191 R HA 0.560 4.900 4.340 -0.000 0.000 0.270 191 R C -1.065 175.256 176.300 0.034 0.000 1.014 191 R CA -0.447 55.690 56.100 0.062 0.000 0.904 191 R CB 1.984 32.319 30.300 0.058 0.000 1.236 191 R HN -0.128 nan 8.270 nan 0.000 0.466 192 T N 1.932 116.487 114.554 0.001 0.000 2.993 192 T HA 0.452 4.802 4.350 -0.000 0.000 0.312 192 T C -2.628 172.063 174.700 -0.015 0.000 1.115 192 T CA -1.303 60.784 62.100 -0.022 0.000 1.027 192 T CB 1.421 70.265 68.868 -0.040 0.000 1.116 192 T HN 0.353 nan 8.240 nan 0.000 0.464 193 P HA 0.298 nan 4.420 nan 0.000 0.268 193 P C 0.215 177.515 177.300 -0.001 0.000 1.204 193 P CA -0.253 62.841 63.100 -0.009 0.000 0.768 193 P CB 1.004 32.721 31.700 0.028 0.000 0.842 194 A N 4.041 126.819 122.820 -0.071 0.000 1.997 194 A HA 0.032 4.352 4.320 -0.000 0.000 0.212 194 A C 1.190 178.719 177.584 -0.091 0.000 1.178 194 A CA 0.285 52.272 52.037 -0.083 0.000 0.698 194 A CB -0.153 18.779 19.000 -0.114 0.000 0.842 194 A HN 0.399 nan 8.150 nan 0.000 0.458 195 R N 1.419 121.871 120.500 -0.080 0.000 2.756 195 R HA 0.126 4.466 4.340 -0.000 0.000 0.264 195 R C -0.331 175.930 176.300 -0.064 0.000 1.026 195 R CA 0.272 56.323 56.100 -0.082 0.000 1.121 195 R CB 0.101 30.390 30.300 -0.020 0.000 0.999 195 R HN 0.385 nan 8.270 nan 0.000 0.449 196 K N 2.251 122.547 120.400 -0.173 0.000 2.270 196 K HA 0.111 4.431 4.320 -0.000 0.000 0.276 196 K C -0.019 176.629 176.600 0.079 0.000 1.023 196 K CA -0.062 56.118 56.287 -0.179 0.000 0.955 196 K CB 0.563 32.894 32.500 -0.283 0.000 0.975 196 K HN 0.690 nan 8.250 nan 0.000 0.471 197 H N -1.279 117.836 119.070 0.075 0.000 2.966 197 H HA 0.321 4.877 4.556 -0.000 0.000 0.330 197 H C 0.413 175.754 175.328 0.022 0.000 1.292 197 H CA -0.256 55.837 56.048 0.074 0.000 1.127 197 H CB 0.484 30.271 29.762 0.041 0.000 1.863 197 H HN 0.697 nan 8.280 nan 0.000 0.543 198 T N -1.411 113.282 114.554 0.231 0.000 13.618 198 T HA -0.397 3.953 4.350 -0.000 0.000 0.415 198 T C 1.838 176.561 174.700 0.038 0.000 1.445 198 T CA 3.380 65.549 62.100 0.114 0.000 2.324 198 T CB -2.254 66.717 68.868 0.171 0.000 2.756 198 T HN 1.542 nan 8.240 nan 0.000 0.458 199 S N 1.608 117.326 115.700 0.030 0.000 2.547 199 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 199 S C 1.219 175.793 174.600 -0.043 0.000 0.980 199 S CA 1.416 59.607 58.200 -0.015 0.000 0.941 199 S CB -0.352 62.842 63.200 -0.011 0.000 0.763 199 S HN 0.676 nan 8.310 nan 0.000 0.532 200 D N 1.850 122.218 120.400 -0.053 0.000 2.349 200 D HA 0.135 4.775 4.640 -0.000 0.000 0.214 200 D C 0.693 176.994 176.300 0.001 0.000 1.063 200 D CA 0.464 54.428 54.000 -0.059 0.000 0.847 200 D CB 0.638 41.366 40.800 -0.121 0.000 0.933 200 D HN 0.681 nan 8.370 nan 0.000 0.513 201 T N -1.574 112.959 114.554 -0.036 0.000 2.907 201 T HA 0.374 4.724 4.350 -0.000 0.000 0.284 201 T C -1.974 172.503 174.700 -0.371 0.000 1.004 201 T CA -1.611 60.366 62.100 -0.204 0.000 1.063 201 T CB 2.614 71.345 68.868 -0.228 0.000 0.992 201 T HN -0.215 nan 8.240 nan 0.000 0.483 202 P HA 0.184 nan 4.420 nan 0.000 0.255 202 P C -0.610 176.378 177.300 -0.520 0.000 1.301 202 P CA -0.286 62.502 63.100 -0.520 0.000 0.817 202 P CB -0.233 31.144 31.700 -0.538 0.000 1.259 203 F N 1.422 121.238 119.950 -0.224 0.000 2.421 203 F HA 0.360 4.886 4.527 -0.000 0.000 0.358 203 F C 0.773 176.464 175.800 -0.181 0.000 1.115 203 F CA -0.957 56.907 58.000 -0.227 0.000 1.160 203 F CB 0.370 39.174 39.000 -0.326 0.000 1.123 203 F HN -0.186 nan 8.300 nan 0.000 0.508 204 D N 2.691 123.117 120.400 0.044 0.000 2.481 204 D HA 0.335 4.974 4.640 -0.000 0.000 0.246 204 D C 0.220 176.526 176.300 0.009 0.000 1.109 204 D CA -0.483 53.517 54.000 -0.000 0.000 0.845 204 D CB 1.682 42.474 40.800 -0.012 0.000 1.160 204 D HN 0.307 nan 8.370 nan 0.000 0.534 205 V N 1.801 121.713 119.914 -0.003 0.000 3.578 205 V HA 0.130 4.249 4.120 -0.000 0.000 0.290 205 V C 1.662 177.778 176.094 0.037 0.000 1.376 205 V CA 0.798 63.115 62.300 0.028 0.000 1.083 205 V CB -0.396 31.466 31.823 0.065 0.000 0.911 205 V HN 0.482 nan 8.190 nan 0.000 0.433 206 S N 2.116 117.827 115.700 0.019 0.000 2.359 206 S HA -0.273 4.197 4.470 -0.000 0.000 0.223 206 S C 1.769 176.380 174.600 0.019 0.000 1.039 206 S CA 1.946 60.156 58.200 0.017 0.000 1.042 206 S CB -0.751 62.452 63.200 0.006 0.000 0.915 206 S HN 0.694 nan 8.310 nan 0.000 0.439 207 K N 0.956 121.365 120.400 0.016 0.000 2.555 207 K HA 0.278 4.598 4.320 -0.000 0.000 0.193 207 K C -0.151 176.460 176.600 0.019 0.000 1.032 207 K CA 0.104 56.399 56.287 0.014 0.000 1.004 207 K CB -0.343 32.163 32.500 0.010 0.000 0.804 207 K HN 0.406 nan 8.250 nan 0.000 0.496 208 L N 0.887 122.127 121.223 0.028 0.000 2.322 208 L HA 0.219 4.559 4.340 -0.000 0.000 0.279 208 L C 0.757 177.647 176.870 0.033 0.000 1.036 208 L CA -0.471 54.389 54.840 0.033 0.000 0.807 208 L CB 1.249 43.336 42.059 0.047 0.000 1.226 208 L HN 0.078 nan 8.230 nan 0.000 0.433 209 N N 1.274 119.987 118.700 0.022 0.000 2.143 209 N HA 0.172 4.912 4.740 -0.000 0.000 0.222 209 N C -0.550 174.963 175.510 0.004 0.000 1.264 209 N CA 0.119 53.177 53.050 0.013 0.000 0.897 209 N CB 1.693 40.183 38.487 0.005 0.000 1.092 209 N HN 0.630 nan 8.380 nan 0.000 0.516 210 E N 0.419 120.624 120.200 0.009 0.000 2.407 210 E HA 0.410 4.759 4.350 -0.000 0.000 0.279 210 E C -1.860 174.744 176.600 0.007 0.000 1.012 210 E CA -0.598 55.799 56.400 -0.006 0.000 0.800 210 E CB 1.800 31.488 29.700 -0.019 0.000 1.276 210 E HN -0.181 nan 8.360 nan 0.000 0.452 211 L N 2.503 123.723 121.223 -0.005 0.000 2.370 211 L HA 0.554 4.894 4.340 -0.000 0.000 0.266 211 L C -2.369 174.484 176.870 -0.028 0.000 1.002 211 L CA -2.125 52.722 54.840 0.012 0.000 0.818 211 L CB 1.140 43.236 42.059 0.062 0.000 1.325 211 L HN 0.475 nan 8.230 nan 0.000 0.418 212 P HA 0.050 nan 4.420 nan 0.000 0.267 212 P C -1.011 176.223 177.300 -0.110 0.000 1.195 212 P CA 0.045 63.110 63.100 -0.058 0.000 0.773 212 P CB 0.305 31.993 31.700 -0.020 0.000 0.837 213 K N 1.306 121.565 120.400 -0.235 0.000 2.276 213 K HA 0.411 4.731 4.320 -0.000 0.000 0.285 213 K C -0.846 175.612 176.600 -0.237 0.000 1.062 213 K CA -0.476 55.533 56.287 -0.464 0.000 0.918 213 K CB 0.675 32.518 32.500 -1.094 0.000 1.055 213 K HN 0.146 nan 8.250 nan 0.000 0.477 214 V N 2.115 122.051 119.914 0.037 0.000 2.577 214 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 214 V C 0.246 176.540 176.094 0.333 0.000 1.042 214 V CA -0.899 61.541 62.300 0.234 0.000 0.872 214 V CB 1.897 33.814 31.823 0.157 0.000 0.998 214 V HN 0.955 nan 8.190 nan 0.000 0.423 215 G N 3.815 112.814 108.800 0.332 0.000 2.788 215 G HA2 0.883 4.843 3.960 -0.000 0.000 0.293 215 G HA3 0.883 4.843 3.960 -0.000 0.000 0.293 215 G C -1.209 173.736 174.900 0.076 0.000 1.305 215 G CA -0.746 44.445 45.100 0.151 0.000 1.005 215 G HN 0.586 nan 8.290 nan 0.000 0.496 216 I N 0.312 120.909 120.570 0.045 0.000 2.533 216 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 216 I C -0.317 175.829 176.117 0.048 0.000 1.056 216 I CA -1.148 60.184 61.300 0.053 0.000 1.057 216 I CB 2.062 40.114 38.000 0.087 0.000 1.240 216 I HN 0.415 nan 8.210 nan 0.000 0.423 217 V N 2.468 122.413 119.914 0.052 0.000 2.815 217 V HA 0.551 4.671 4.120 -0.000 0.000 0.314 217 V C -1.321 174.871 176.094 0.163 0.000 1.064 217 V CA -0.752 61.602 62.300 0.089 0.000 0.952 217 V CB 2.072 33.923 31.823 0.045 0.000 1.020 217 V HN 0.623 nan 8.190 nan 0.000 0.439 218 Y N 2.438 122.780 120.300 0.070 0.000 2.419 218 Y HA 0.548 5.098 4.550 -0.000 0.000 0.328 218 Y C 0.439 176.464 175.900 0.209 0.000 1.162 218 Y CA -0.545 57.623 58.100 0.113 0.000 1.174 218 Y CB 1.725 40.235 38.460 0.084 0.000 1.228 218 Y HN 0.818 nan 8.280 nan 0.000 0.473 219 N N 3.498 122.147 118.700 -0.085 0.000 2.384 219 N HA 0.428 5.168 4.740 -0.000 0.000 0.301 219 N C -1.815 173.771 175.510 0.127 0.000 1.133 219 N CA -0.297 52.745 53.050 -0.013 0.000 0.853 219 N CB 2.520 40.949 38.487 -0.097 0.000 1.241 219 N HN 0.633 nan 8.380 nan 0.000 0.502 220 Y N -2.383 117.866 120.300 -0.085 0.000 2.851 220 Y HA 0.493 5.043 4.550 -0.000 0.000 0.359 220 Y C -1.141 174.688 175.900 -0.118 0.000 1.231 220 Y CA -1.548 56.519 58.100 -0.055 0.000 1.106 220 Y CB -0.042 38.441 38.460 0.038 0.000 1.409 220 Y HN 0.487 nan 8.280 nan 0.000 0.454 221 A N 1.546 124.355 122.820 -0.018 0.000 2.565 221 A HA 0.258 4.577 4.320 -0.000 0.000 0.237 221 A C 0.691 178.004 177.584 -0.451 0.000 1.053 221 A CA 0.919 52.870 52.037 -0.144 0.000 0.755 221 A CB -1.057 17.952 19.000 0.015 0.000 0.980 221 A HN 1.179 nan 8.150 nan 0.000 0.506 222 N N -1.135 117.128 118.700 -0.727 0.000 2.741 222 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 222 N C 0.226 175.099 175.510 -1.062 0.000 1.112 222 N CA 0.533 53.113 53.050 -0.783 0.000 0.750 222 N CB -1.168 37.174 38.487 -0.242 0.000 1.119 222 N HN 1.296 nan 8.380 nan 0.000 0.561 223 A N 0.098 121.901 122.820 -1.695 0.000 2.540 223 A HA 0.336 4.656 4.320 -0.000 0.000 0.239 223 A C 0.769 178.025 177.584 -0.547 0.000 1.061 223 A CA 0.753 51.989 52.037 -1.337 0.000 0.758 223 A CB 0.481 18.777 19.000 -1.173 0.000 0.991 223 A HN 0.407 nan 8.150 nan 0.000 0.502 224 S N 0.182 115.758 115.700 -0.207 0.000 2.592 224 S HA 0.299 4.769 4.470 -0.000 0.000 0.271 224 S C 0.701 175.308 174.600 0.012 0.000 1.326 224 S CA 0.035 58.215 58.200 -0.034 0.000 1.024 224 S CB 0.518 63.735 63.200 0.029 0.000 0.921 224 S HN 0.730 nan 8.310 nan 0.000 0.527 225 D N 3.406 123.830 120.400 0.041 0.000 2.349 225 D HA 0.032 4.672 4.640 -0.000 0.000 0.214 225 D C 1.500 177.820 176.300 0.032 0.000 1.063 225 D CA -0.066 53.962 54.000 0.048 0.000 0.847 225 D CB -0.150 40.687 40.800 0.061 0.000 0.933 225 D HN 0.337 nan 8.370 nan 0.000 0.513 226 L N 0.884 122.124 121.223 0.028 0.000 1.989 226 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 226 L C -0.370 176.503 176.870 0.006 0.000 1.071 226 L CA 1.742 56.592 54.840 0.017 0.000 0.749 226 L CB -2.079 39.990 42.059 0.018 0.000 0.890 226 L HN 0.101 nan 8.230 nan 0.000 0.431 227 P HA -0.138 nan 4.420 nan 0.000 0.215 227 P C 1.604 178.886 177.300 -0.030 0.000 1.157 227 P CA 1.921 65.016 63.100 -0.008 0.000 0.868 227 P CB -0.053 31.660 31.700 0.022 0.000 0.788 228 A N -0.422 122.393 122.820 -0.008 0.000 1.933 228 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 228 A C 2.143 179.715 177.584 -0.020 0.000 1.175 228 A CA 1.725 53.750 52.037 -0.019 0.000 0.628 228 A CB -1.048 17.952 19.000 -0.000 0.000 0.814 228 A HN 0.108 nan 8.150 nan 0.000 0.444 229 K N -0.366 120.031 120.400 -0.005 0.000 2.057 229 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 229 K C 2.308 178.899 176.600 -0.015 0.000 1.050 229 K CA 1.072 57.360 56.287 0.001 0.000 0.935 229 K CB -0.308 32.199 32.500 0.011 0.000 0.715 229 K HN 0.432 nan 8.250 nan 0.000 0.439 230 A N 1.205 124.005 122.820 -0.033 0.000 1.908 230 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 230 A C 2.095 179.627 177.584 -0.088 0.000 1.181 230 A CA 1.366 53.373 52.037 -0.049 0.000 0.627 230 A CB -0.663 18.302 19.000 -0.058 0.000 0.818 230 A HN 0.173 nan 8.150 nan 0.000 0.445 231 L N -0.708 120.422 121.223 -0.155 0.000 2.017 231 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 231 L C 2.565 179.390 176.870 -0.075 0.000 1.073 231 L CA 1.182 55.847 54.840 -0.291 0.000 0.745 231 L CB -0.600 41.227 42.059 -0.386 0.000 0.894 231 L HN 0.246 nan 8.230 nan 0.000 0.432 232 V N -0.197 119.708 119.914 -0.016 0.000 2.287 232 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 232 V C 2.033 178.160 176.094 0.055 0.000 1.053 232 V CA 2.015 64.341 62.300 0.043 0.000 1.027 232 V CB -0.553 31.292 31.823 0.036 0.000 0.646 232 V HN 0.454 nan 8.190 nan 0.000 0.447 233 D N 0.193 120.613 120.400 0.032 0.000 2.264 233 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 233 D C 1.838 178.172 176.300 0.055 0.000 0.966 233 D CA 1.383 55.406 54.000 0.037 0.000 0.864 233 D CB -0.107 40.706 40.800 0.022 0.000 0.933 233 D HN 0.492 nan 8.370 nan 0.000 0.499 234 A N -0.281 122.585 122.820 0.077 0.000 2.307 234 A HA 0.444 4.763 4.320 -0.000 0.000 0.218 234 A C 1.505 179.199 177.584 0.185 0.000 1.228 234 A CA 0.640 52.755 52.037 0.130 0.000 0.857 234 A CB -0.254 18.841 19.000 0.158 0.000 0.897 234 A HN 0.162 nan 8.150 nan 0.000 0.495 235 G N -1.191 107.702 108.800 0.155 0.000 2.272 235 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.280 235 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.280 235 G C -0.141 174.860 174.900 0.168 0.000 1.067 235 G CA 0.129 45.307 45.100 0.131 0.000 0.902 235 G HN 0.382 nan 8.290 nan 0.000 0.500 236 Y N 0.572 120.884 120.300 0.020 0.000 2.497 236 Y HA 0.177 4.727 4.550 -0.000 0.000 0.334 236 Y C 1.797 177.714 175.900 0.027 0.000 1.199 236 Y CA -0.002 58.111 58.100 0.021 0.000 1.425 236 Y CB 0.623 39.094 38.460 0.019 0.000 1.291 236 Y HN 0.278 nan 8.280 nan 0.000 0.562 237 D N 1.570 121.986 120.400 0.027 0.000 2.183 237 D HA 0.030 4.669 4.640 -0.000 0.000 0.203 237 D C 0.618 176.972 176.300 0.091 0.000 0.969 237 D CA 1.190 55.214 54.000 0.039 0.000 0.842 237 D CB 0.380 41.171 40.800 -0.015 0.000 0.957 237 D HN 0.644 nan 8.370 nan 0.000 0.484 238 G N 0.025 108.907 108.800 0.136 0.000 2.733 238 G HA2 0.545 4.505 3.960 -0.000 0.000 0.297 238 G HA3 0.545 4.505 3.960 -0.000 0.000 0.297 238 G C -1.352 173.640 174.900 0.153 0.000 1.422 238 G CA -0.526 44.651 45.100 0.129 0.000 0.942 238 G HN -0.052 nan 8.290 nan 0.000 0.510 239 I N 1.420 122.037 120.570 0.078 0.000 2.466 239 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 239 I C -0.539 175.569 176.117 -0.015 0.000 1.026 239 I CA -0.956 60.365 61.300 0.035 0.000 1.078 239 I CB 2.169 40.163 38.000 -0.010 0.000 1.249 239 I HN 0.102 nan 8.210 nan 0.000 0.429 240 V N 4.877 124.795 119.914 0.007 0.000 2.398 240 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 240 V C 0.295 176.362 176.094 -0.045 0.000 1.026 240 V CA -0.387 61.903 62.300 -0.017 0.000 0.868 240 V CB 1.744 33.600 31.823 0.055 0.000 0.982 240 V HN 0.796 nan 8.190 nan 0.000 0.443 241 S N 4.224 119.857 115.700 -0.112 0.000 2.457 241 S HA 0.657 5.127 4.470 -0.000 0.000 0.289 241 S C 0.197 174.744 174.600 -0.089 0.000 1.163 241 S CA -0.320 57.809 58.200 -0.117 0.000 1.078 241 S CB 1.057 64.130 63.200 -0.212 0.000 0.987 241 S HN 1.043 nan 8.310 nan 0.000 0.482 242 A N 4.952 127.734 122.820 -0.062 0.000 2.798 242 A HA 0.613 4.933 4.320 -0.000 0.000 0.316 242 A C 0.903 178.374 177.584 -0.189 0.000 1.506 242 A CA -0.318 51.667 52.037 -0.087 0.000 1.162 242 A CB -0.716 18.267 19.000 -0.027 0.000 1.138 242 A HN 1.005 nan 8.150 nan 0.000 0.532 243 G N 0.435 109.146 108.800 -0.148 0.000 2.631 243 G HA2 0.453 4.413 3.960 -0.000 0.000 0.271 243 G HA3 0.453 4.413 3.960 -0.000 0.000 0.271 243 G C 0.238 175.048 174.900 -0.150 0.000 1.302 243 G CA 0.274 45.286 45.100 -0.147 0.000 1.002 243 G HN 1.447 nan 8.290 nan 0.000 0.519 244 V N -1.557 118.298 119.914 -0.099 0.000 2.532 244 V HA 0.819 4.939 4.120 -0.000 0.000 0.295 244 V C 1.122 177.195 176.094 -0.034 0.000 1.041 244 V CA 0.225 62.485 62.300 -0.066 0.000 0.926 244 V CB 0.272 32.076 31.823 -0.031 0.000 0.992 244 V HN 2.250 nan 8.190 nan 0.000 0.457 245 G N 3.654 112.440 108.800 -0.023 0.000 2.582 245 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.288 245 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.288 245 G C 0.348 175.240 174.900 -0.013 0.000 1.247 245 G CA 0.656 45.750 45.100 -0.009 0.000 0.972 245 G HN 1.521 nan 8.290 nan 0.000 0.557 246 N N 2.574 121.272 118.700 -0.003 0.000 3.193 246 N HA 0.429 5.169 4.740 -0.000 0.000 0.312 246 N C 1.452 176.956 175.510 -0.010 0.000 1.261 246 N CA 1.503 54.551 53.050 -0.002 0.000 1.208 246 N CB -0.944 37.548 38.487 0.009 0.000 1.471 246 N HN 2.083 nan 8.380 nan 0.000 0.548 247 G N 0.793 109.574 108.800 -0.031 0.000 2.148 247 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 247 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 247 G C 0.334 175.193 174.900 -0.069 0.000 0.981 247 G CA 0.021 45.087 45.100 -0.057 0.000 0.670 247 G HN 0.627 nan 8.290 nan 0.000 0.528 248 N N -0.315 118.363 118.700 -0.037 0.000 2.399 248 N HA 0.592 5.332 4.740 -0.000 0.000 0.250 248 N C 0.190 175.677 175.510 -0.038 0.000 1.272 248 N CA 0.090 53.131 53.050 -0.016 0.000 0.928 248 N CB 0.499 39.003 38.487 0.029 0.000 1.158 248 N HN 0.286 nan 8.380 nan 0.000 0.463 249 L N 1.747 122.967 121.223 -0.005 0.000 2.381 249 L HA 0.353 4.693 4.340 -0.000 0.000 0.268 249 L C -0.460 176.478 176.870 0.114 0.000 0.997 249 L CA -0.925 53.919 54.840 0.006 0.000 0.818 249 L CB 1.150 43.142 42.059 -0.111 0.000 1.310 249 L HN 0.421 nan 8.230 nan 0.000 0.416 250 Y N 1.881 122.166 120.300 -0.025 0.000 2.497 250 Y HA 0.007 4.557 4.550 -0.000 0.000 0.334 250 Y C 1.529 177.447 175.900 0.031 0.000 1.199 250 Y CA 0.165 58.247 58.100 -0.030 0.000 1.425 250 Y CB 0.727 39.110 38.460 -0.128 0.000 1.291 250 Y HN 0.631 nan 8.280 nan 0.000 0.562 251 K N 1.969 121.944 120.400 -0.708 0.000 2.030 251 K HA -0.294 4.026 4.320 -0.000 0.000 0.222 251 K C 2.061 178.553 176.600 -0.181 0.000 1.056 251 K CA 2.664 58.696 56.287 -0.425 0.000 0.957 251 K CB -0.302 31.878 32.500 -0.534 0.000 0.727 251 K HN 0.880 nan 8.250 nan 0.000 0.452 252 S N 0.299 115.898 115.700 -0.168 0.000 2.368 252 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 252 S C 2.043 176.704 174.600 0.100 0.000 1.044 252 S CA 1.776 60.006 58.200 0.051 0.000 1.062 252 S CB -0.462 62.850 63.200 0.187 0.000 0.931 252 S HN 0.154 nan 8.310 nan 0.000 0.440 253 V N 1.296 121.302 119.914 0.152 0.000 2.343 253 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 253 V C 1.956 178.118 176.094 0.112 0.000 1.051 253 V CA 1.756 64.119 62.300 0.105 0.000 1.036 253 V CB -0.838 31.033 31.823 0.080 0.000 0.654 253 V HN 0.400 nan 8.190 nan 0.000 0.451 254 F N 1.675 121.599 119.950 -0.043 0.000 2.065 254 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 254 F C 2.249 178.026 175.800 -0.039 0.000 1.112 254 F CA 1.985 59.951 58.000 -0.056 0.000 1.212 254 F CB -0.700 38.236 39.000 -0.107 0.000 0.975 254 F HN 0.248 nan 8.300 nan 0.000 0.476 255 D N -0.520 120.026 120.400 0.244 0.000 2.087 255 D HA -0.175 4.465 4.640 -0.000 0.000 0.192 255 D C 2.285 178.667 176.300 0.137 0.000 0.993 255 D CA 2.337 56.417 54.000 0.133 0.000 0.828 255 D CB -0.933 39.891 40.800 0.039 0.000 0.968 255 D HN 0.256 nan 8.370 nan 0.000 0.448 256 T N 1.249 115.866 114.554 0.105 0.000 2.653 256 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 256 T C 1.922 176.683 174.700 0.101 0.000 1.035 256 T CA 0.828 62.978 62.100 0.083 0.000 1.154 256 T CB -0.300 68.604 68.868 0.060 0.000 0.862 256 T HN -0.002 nan 8.240 nan 0.000 0.441 257 L N 0.648 121.936 121.223 0.109 0.000 2.156 257 L HA 0.216 4.556 4.340 -0.000 0.000 0.208 257 L C 2.695 179.742 176.870 0.295 0.000 1.095 257 L CA 1.160 56.065 54.840 0.108 0.000 0.770 257 L CB -1.221 40.791 42.059 -0.079 0.000 0.914 257 L HN 0.239 nan 8.230 nan 0.000 0.439 258 A N -0.647 122.381 122.820 0.347 0.000 1.858 258 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 258 A C 2.408 180.123 177.584 0.220 0.000 1.190 258 A CA 2.357 54.579 52.037 0.308 0.000 0.617 258 A CB -1.150 17.980 19.000 0.217 0.000 0.827 258 A HN 0.504 nan 8.150 nan 0.000 0.443 259 T N -1.628 113.027 114.554 0.167 0.000 2.746 259 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 259 T C 1.960 176.732 174.700 0.119 0.000 1.039 259 T CA 1.779 63.953 62.100 0.123 0.000 1.142 259 T CB -0.720 68.203 68.868 0.091 0.000 0.866 259 T HN 0.614 nan 8.240 nan 0.000 0.444 260 A N 1.964 124.860 122.820 0.127 0.000 1.940 260 A HA 0.279 4.599 4.320 -0.000 0.000 0.219 260 A C 2.807 180.470 177.584 0.132 0.000 1.176 260 A CA 1.919 54.023 52.037 0.112 0.000 0.631 260 A CB -1.352 17.706 19.000 0.096 0.000 0.814 260 A HN 0.772 nan 8.150 nan 0.000 0.446 261 A N -0.471 122.462 122.820 0.189 0.000 1.969 261 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 261 A C 2.080 179.743 177.584 0.132 0.000 1.169 261 A CA 1.637 53.792 52.037 0.198 0.000 0.635 261 A CB -0.383 18.812 19.000 0.325 0.000 0.810 261 A HN 0.515 nan 8.150 nan 0.000 0.445 262 K N -0.627 119.842 120.400 0.116 0.000 2.152 262 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 262 K C 2.070 178.711 176.600 0.068 0.000 1.048 262 K CA 1.760 58.095 56.287 0.080 0.000 0.933 262 K CB -0.272 32.271 32.500 0.072 0.000 0.721 262 K HN 0.699 nan 8.250 nan 0.000 0.447 263 T N -3.090 111.508 114.554 0.073 0.000 3.113 263 T HA 0.107 4.457 4.350 -0.000 0.000 0.256 263 T C 1.113 175.850 174.700 0.062 0.000 1.131 263 T CA 0.894 63.031 62.100 0.062 0.000 1.074 263 T CB 0.463 69.367 68.868 0.060 0.000 0.944 263 T HN 0.345 nan 8.240 nan 0.000 0.516 264 G N 0.284 109.127 108.800 0.072 0.000 2.183 264 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.168 264 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.168 264 G C 0.019 174.966 174.900 0.079 0.000 1.008 264 G CA -0.140 45.002 45.100 0.070 0.000 0.677 264 G HN 0.670 nan 8.290 nan 0.000 0.498 265 T N 1.566 116.174 114.554 0.091 0.000 2.817 265 T HA 0.629 4.979 4.350 -0.000 0.000 0.293 265 T C 0.641 175.402 174.700 0.102 0.000 0.964 265 T CA 0.551 62.708 62.100 0.095 0.000 1.085 265 T CB 1.747 70.673 68.868 0.096 0.000 0.921 265 T HN 1.276 nan 8.240 nan 0.000 0.502 266 A N 3.555 126.430 122.820 0.091 0.000 2.396 266 A HA 0.527 4.847 4.320 -0.000 0.000 0.279 266 A C 0.006 177.618 177.584 0.046 0.000 1.165 266 A CA -0.465 51.623 52.037 0.085 0.000 0.824 266 A CB -0.015 19.039 19.000 0.090 0.000 1.100 266 A HN 0.692 nan 8.150 nan 0.000 0.516 267 V N 3.956 123.883 119.914 0.022 0.000 2.459 267 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 267 V C -0.233 175.733 176.094 -0.214 0.000 1.029 267 V CA -0.449 61.767 62.300 -0.139 0.000 0.874 267 V CB 1.681 33.307 31.823 -0.327 0.000 0.985 267 V HN 0.610 nan 8.190 nan 0.000 0.438 268 V N 5.914 125.679 119.914 -0.250 0.000 2.409 268 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 268 V C 0.102 176.017 176.094 -0.298 0.000 1.020 268 V CA -0.798 61.324 62.300 -0.297 0.000 0.848 268 V CB 1.854 33.504 31.823 -0.288 0.000 0.990 268 V HN 0.793 nan 8.190 nan 0.000 0.430 269 R N 2.806 123.123 120.500 -0.304 0.000 2.216 269 R HA 0.570 4.910 4.340 -0.000 0.000 0.332 269 R C 0.128 176.338 176.300 -0.150 0.000 1.056 269 R CA 0.067 56.020 56.100 -0.246 0.000 0.901 269 R CB 1.400 31.564 30.300 -0.227 0.000 1.039 269 R HN 0.740 nan 8.270 nan 0.000 0.456 270 S N 1.301 116.936 115.700 -0.108 0.000 2.921 270 S HA 0.621 5.091 4.470 -0.000 0.000 0.315 270 S C -0.941 173.627 174.600 -0.053 0.000 1.087 270 S CA -0.575 57.598 58.200 -0.045 0.000 0.877 270 S CB 1.846 65.049 63.200 0.005 0.000 1.340 270 S HN 0.450 nan 8.310 nan 0.000 0.622 271 S N -1.128 114.555 115.700 -0.029 0.000 2.556 271 S HA 0.435 4.905 4.470 -0.000 0.000 0.271 271 S C 0.213 174.790 174.600 -0.038 0.000 1.135 271 S CA -0.582 57.589 58.200 -0.048 0.000 0.858 271 S CB 1.347 64.528 63.200 -0.032 0.000 1.114 271 S HN 0.801 nan 8.310 nan 0.000 0.468 272 R N 1.535 121.983 120.500 -0.086 0.000 2.240 272 R HA 0.278 4.618 4.340 -0.000 0.000 0.203 272 R C 0.100 176.405 176.300 0.007 0.000 1.011 272 R CA 0.310 56.378 56.100 -0.053 0.000 1.007 272 R CB -0.692 29.469 30.300 -0.231 0.000 0.911 272 R HN 0.311 nan 8.270 nan 0.000 0.468 273 V N 4.047 123.954 119.914 -0.011 0.000 2.529 273 V HA 0.048 4.168 4.120 -0.000 0.000 0.292 273 V C -1.149 174.951 176.094 0.011 0.000 1.028 273 V CA -1.182 61.119 62.300 0.003 0.000 1.074 273 V CB 1.209 33.028 31.823 -0.006 0.000 0.958 273 V HN 0.243 nan 8.190 nan 0.000 0.481 274 P HA -0.027 nan 4.420 nan 0.000 0.223 274 P C 0.524 177.826 177.300 0.003 0.000 1.151 274 P CA 0.989 64.097 63.100 0.013 0.000 0.787 274 P CB 0.120 31.826 31.700 0.009 0.000 0.788 275 T N -5.157 109.393 114.554 -0.006 0.000 2.838 275 T HA 0.637 4.987 4.350 -0.000 0.000 0.292 275 T C -0.007 174.679 174.700 -0.022 0.000 1.113 275 T CA -0.152 61.936 62.100 -0.020 0.000 1.008 275 T CB 1.678 70.525 68.868 -0.034 0.000 1.259 275 T HN 0.265 nan 8.240 nan 0.000 0.520 276 G N -0.188 108.588 108.800 -0.040 0.000 2.716 276 G HA2 0.429 4.389 3.960 -0.000 0.000 0.686 276 G HA3 0.429 4.389 3.960 -0.000 0.000 0.686 276 G C -0.050 174.848 174.900 -0.003 0.000 1.337 276 G CA -0.284 44.797 45.100 -0.032 0.000 0.829 276 G HN 1.693 nan 8.290 nan 0.000 0.599 277 A N 0.876 123.702 122.820 0.010 0.000 2.322 277 A HA 0.803 5.123 4.320 -0.000 0.000 0.269 277 A C 0.817 178.417 177.584 0.027 0.000 1.094 277 A CA 0.711 52.770 52.037 0.037 0.000 0.807 277 A CB 0.790 19.825 19.000 0.057 0.000 1.047 277 A HN 1.549 nan 8.150 nan 0.000 0.487 278 T N 2.246 116.819 114.554 0.031 0.000 2.738 278 T HA 0.462 4.812 4.350 -0.000 0.000 0.298 278 T C 0.488 175.203 174.700 0.024 0.000 0.962 278 T CA 0.180 62.289 62.100 0.015 0.000 0.972 278 T CB -0.038 68.829 68.868 -0.002 0.000 0.928 278 T HN 0.881 nan 8.240 nan 0.000 0.474 279 T N 2.435 117.005 114.554 0.026 0.000 2.909 279 T HA 0.373 4.722 4.350 -0.000 0.000 0.286 279 T C 0.184 174.906 174.700 0.036 0.000 1.002 279 T CA -1.039 61.083 62.100 0.036 0.000 1.074 279 T CB 0.850 69.740 68.868 0.037 0.000 0.984 279 T HN 0.430 nan 8.240 nan 0.000 0.495 280 Q N 1.635 121.461 119.800 0.043 0.000 2.247 280 Q HA -0.029 4.310 4.340 -0.000 0.000 0.288 280 Q C 0.104 176.134 176.000 0.049 0.000 1.079 280 Q CA 0.599 56.430 55.803 0.046 0.000 0.932 280 Q CB 0.121 28.889 28.738 0.050 0.000 1.133 280 Q HN 0.808 nan 8.270 nan 0.000 0.377 281 D N 1.245 121.681 120.400 0.060 0.000 2.882 281 D HA -0.279 4.361 4.640 -0.000 0.000 0.229 281 D C 0.483 176.818 176.300 0.057 0.000 1.167 281 D CA 0.869 54.907 54.000 0.064 0.000 0.759 281 D CB -0.382 40.450 40.800 0.053 0.000 1.088 281 D HN 0.714 nan 8.370 nan 0.000 0.425 282 A N 0.280 123.132 122.820 0.053 0.000 1.843 282 A HA -0.104 4.216 4.320 -0.000 0.000 0.213 282 A C 2.056 179.674 177.584 0.056 0.000 1.239 282 A CA 0.876 52.941 52.037 0.047 0.000 0.606 282 A CB 0.134 19.157 19.000 0.038 0.000 0.903 282 A HN 0.114 nan 8.150 nan 0.000 0.455 283 E N -0.699 119.538 120.200 0.061 0.000 2.216 283 E HA 0.170 4.520 4.350 -0.000 0.000 0.192 283 E C -0.070 176.601 176.600 0.118 0.000 0.973 283 E CA 0.362 56.807 56.400 0.075 0.000 0.851 283 E CB 0.063 29.799 29.700 0.060 0.000 0.804 283 E HN 0.259 nan 8.360 nan 0.000 0.477 284 V N 2.185 122.177 119.914 0.130 0.000 2.628 284 V HA 0.123 4.243 4.120 -0.000 0.000 0.306 284 V C -0.313 175.908 176.094 0.211 0.000 1.045 284 V CA -0.860 61.565 62.300 0.207 0.000 0.905 284 V CB 2.042 33.964 31.823 0.165 0.000 0.997 284 V HN -0.066 nan 8.190 nan 0.000 0.436 285 D N 2.812 123.388 120.400 0.293 0.000 2.551 285 D HA 0.064 4.704 4.640 -0.000 0.000 0.223 285 D C 0.996 177.401 176.300 0.175 0.000 1.144 285 D CA 0.036 54.155 54.000 0.198 0.000 1.025 285 D CB 0.326 41.212 40.800 0.145 0.000 1.085 285 D HN 0.480 nan 8.370 nan 0.000 0.506 286 D N 1.747 122.233 120.400 0.145 0.000 2.133 286 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 286 D C 1.764 178.086 176.300 0.036 0.000 0.997 286 D CA 1.226 55.302 54.000 0.127 0.000 0.840 286 D CB 0.081 40.960 40.800 0.131 0.000 0.947 286 D HN 0.509 nan 8.370 nan 0.000 0.452 287 A N 0.988 123.810 122.820 0.003 0.000 1.898 287 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 287 A C 2.102 179.621 177.584 -0.108 0.000 1.181 287 A CA 1.758 53.776 52.037 -0.033 0.000 0.620 287 A CB -0.471 18.512 19.000 -0.027 0.000 0.819 287 A HN 0.193 nan 8.150 nan 0.000 0.442 288 K N -1.687 118.599 120.400 -0.190 0.000 2.097 288 K HA -0.165 4.154 4.320 -0.000 0.000 0.206 288 K C 0.909 177.206 176.600 -0.504 0.000 1.049 288 K CA 1.719 57.772 56.287 -0.391 0.000 0.933 288 K CB -0.241 31.906 32.500 -0.588 0.000 0.717 288 K HN 0.568 nan 8.250 nan 0.000 0.442 289 Y N -0.717 119.414 120.300 -0.283 0.000 2.507 289 Y HA 0.286 4.836 4.550 -0.000 0.000 0.254 289 Y C 1.063 176.684 175.900 -0.465 0.000 1.171 289 Y CA 0.086 57.882 58.100 -0.508 0.000 1.238 289 Y CB 1.085 38.917 38.460 -1.047 0.000 1.148 289 Y HN 0.281 nan 8.280 nan 0.000 0.525 290 G N 0.027 108.766 108.800 -0.101 0.000 2.160 290 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 290 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 290 G C -0.158 174.877 174.900 0.225 0.000 1.008 290 G CA -0.205 44.922 45.100 0.045 0.000 0.724 290 G HN 0.112 nan 8.290 nan 0.000 0.514 291 F N -0.730 119.252 119.950 0.054 0.000 2.370 291 F HA 0.703 5.230 4.527 -0.000 0.000 0.324 291 F C 0.764 176.536 175.800 -0.046 0.000 1.116 291 F CA -1.967 56.026 58.000 -0.012 0.000 1.123 291 F CB 1.600 40.576 39.000 -0.040 0.000 1.238 291 F HN -0.055 nan 8.300 nan 0.000 0.536 292 V N 1.473 121.427 119.914 0.067 0.000 2.555 292 V HA 0.726 4.845 4.120 -0.000 0.000 0.302 292 V C -0.336 175.645 176.094 -0.189 0.000 1.038 292 V CA -1.021 61.216 62.300 -0.105 0.000 0.887 292 V CB 1.622 33.276 31.823 -0.281 0.000 0.991 292 V HN 0.890 nan 8.190 nan 0.000 0.434 293 A N 2.930 125.662 122.820 -0.147 0.000 2.292 293 A HA 0.594 4.914 4.320 -0.000 0.000 0.319 293 A C 0.869 178.360 177.584 -0.155 0.000 1.206 293 A CA 0.095 52.062 52.037 -0.117 0.000 0.835 293 A CB 1.077 20.067 19.000 -0.016 0.000 1.164 293 A HN 1.073 nan 8.150 nan 0.000 0.505 294 S N 2.011 117.644 115.700 -0.112 0.000 2.593 294 S HA 0.399 4.869 4.470 -0.000 0.000 0.217 294 S C 1.337 176.066 174.600 0.215 0.000 0.966 294 S CA 0.635 58.871 58.200 0.060 0.000 0.914 294 S CB -0.759 62.503 63.200 0.104 0.000 0.776 294 S HN 2.472 nan 8.310 nan 0.000 0.523 295 G N 2.296 111.173 108.800 0.127 0.000 2.556 295 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.283 295 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.283 295 G C 0.828 175.796 174.900 0.114 0.000 1.177 295 G CA 1.105 46.283 45.100 0.130 0.000 0.978 295 G HN 1.132 nan 8.290 nan 0.000 0.554 296 T N -0.176 114.456 114.554 0.129 0.000 3.129 296 T HA 0.506 4.855 4.350 -0.000 0.000 0.251 296 T C 1.183 175.931 174.700 0.080 0.000 1.117 296 T CA 0.692 62.852 62.100 0.100 0.000 1.034 296 T CB -0.208 68.743 68.868 0.140 0.000 0.968 296 T HN 0.587 nan 8.240 nan 0.000 0.526 297 L N 3.636 124.925 121.223 0.110 0.000 2.360 297 L HA 0.322 4.662 4.340 -0.000 0.000 0.276 297 L C 0.616 177.544 176.870 0.097 0.000 1.121 297 L CA -0.871 54.026 54.840 0.094 0.000 0.845 297 L CB 0.145 42.315 42.059 0.186 0.000 1.143 297 L HN 0.356 nan 8.230 nan 0.000 0.452 298 N N 4.073 122.815 118.700 0.069 0.000 2.381 298 N HA 0.215 4.955 4.740 -0.000 0.000 0.254 298 N C -2.197 173.377 175.510 0.106 0.000 1.264 298 N CA -1.736 51.359 53.050 0.075 0.000 0.942 298 N CB -0.012 38.513 38.487 0.063 0.000 1.190 298 N HN 0.129 nan 8.380 nan 0.000 0.495 299 P HA -0.258 nan 4.420 nan 0.000 0.215 299 P C 1.369 178.756 177.300 0.145 0.000 1.163 299 P CA 2.088 65.254 63.100 0.110 0.000 0.894 299 P CB -0.026 31.739 31.700 0.108 0.000 0.791 300 Q N -0.038 119.851 119.800 0.148 0.000 2.224 300 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 300 Q C 1.599 177.733 176.000 0.222 0.000 0.970 300 Q CA 1.627 57.538 55.803 0.180 0.000 0.865 300 Q CB -0.792 28.048 28.738 0.170 0.000 0.922 300 Q HN 0.317 nan 8.270 nan 0.000 0.445 301 K N 0.606 121.125 120.400 0.198 0.000 2.137 301 K HA 0.159 4.479 4.320 -0.000 0.000 0.202 301 K C 2.253 179.041 176.600 0.314 0.000 1.052 301 K CA 0.748 57.182 56.287 0.245 0.000 0.961 301 K CB -0.050 32.490 32.500 0.066 0.000 0.741 301 K HN 0.244 nan 8.250 nan 0.000 0.452 302 A N 2.253 125.242 122.820 0.282 0.000 1.978 302 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 302 A C 2.142 179.939 177.584 0.356 0.000 1.170 302 A CA 1.668 53.943 52.037 0.397 0.000 0.636 302 A CB -0.543 18.651 19.000 0.324 0.000 0.810 302 A HN 0.286 nan 8.150 nan 0.000 0.448 303 R N -0.346 120.315 120.500 0.269 0.000 2.096 303 R HA -0.080 4.259 4.340 -0.000 0.000 0.235 303 R C 1.825 178.262 176.300 0.229 0.000 1.127 303 R CA 1.733 57.977 56.100 0.240 0.000 0.968 303 R CB -0.513 29.917 30.300 0.217 0.000 0.861 303 R HN 0.265 nan 8.270 nan 0.000 0.440 304 V N 1.570 121.628 119.914 0.241 0.000 2.233 304 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 304 V C 2.357 178.404 176.094 -0.077 0.000 1.050 304 V CA 1.872 64.258 62.300 0.144 0.000 1.010 304 V CB -0.624 31.243 31.823 0.074 0.000 0.637 304 V HN 0.370 nan 8.190 nan 0.000 0.444 305 L N -0.528 120.617 121.223 -0.131 0.000 2.083 305 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 305 L C 2.162 178.892 176.870 -0.235 0.000 1.083 305 L CA 1.759 56.375 54.840 -0.374 0.000 0.752 305 L CB -0.714 41.026 42.059 -0.531 0.000 0.899 305 L HN 0.293 nan 8.230 nan 0.000 0.433 306 L N -0.480 120.794 121.223 0.085 0.000 1.989 306 L HA -0.262 4.077 4.340 -0.000 0.000 0.211 306 L C 2.503 179.415 176.870 0.071 0.000 1.071 306 L CA 1.863 56.843 54.840 0.234 0.000 0.749 306 L CB -0.844 41.410 42.059 0.326 0.000 0.890 306 L HN 0.436 nan 8.230 nan 0.000 0.431 307 Q N -0.732 119.096 119.800 0.047 0.000 1.998 307 Q HA -0.282 4.058 4.340 -0.000 0.000 0.209 307 Q C 2.253 178.198 176.000 -0.091 0.000 1.002 307 Q CA 2.654 58.467 55.803 0.016 0.000 0.858 307 Q CB -0.511 28.276 28.738 0.083 0.000 0.932 307 Q HN 0.537 nan 8.270 nan 0.000 0.416 308 L N -0.025 121.029 121.223 -0.282 0.000 2.079 308 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 308 L C 2.504 179.140 176.870 -0.391 0.000 1.081 308 L CA 0.965 55.467 54.840 -0.563 0.000 0.752 308 L CB -0.642 40.623 42.059 -1.324 0.000 0.896 308 L HN 0.259 nan 8.230 nan 0.000 0.433 309 A N 0.193 122.861 122.820 -0.252 0.000 1.908 309 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 309 A C 2.243 179.875 177.584 0.081 0.000 1.181 309 A CA 1.534 53.595 52.037 0.039 0.000 0.627 309 A CB -0.758 18.306 19.000 0.107 0.000 0.818 309 A HN 0.400 nan 8.150 nan 0.000 0.445 310 L N 0.132 121.380 121.223 0.043 0.000 2.362 310 L HA -0.114 4.226 4.340 -0.000 0.000 0.219 310 L C 2.653 179.548 176.870 0.042 0.000 1.134 310 L CA 1.491 56.362 54.840 0.052 0.000 0.807 310 L CB -0.617 41.468 42.059 0.043 0.000 0.927 310 L HN 0.671 nan 8.230 nan 0.000 0.447 311 T N -4.588 109.986 114.554 0.033 0.000 3.118 311 T HA -0.054 4.296 4.350 -0.000 0.000 0.260 311 T C 1.616 176.358 174.700 0.070 0.000 1.139 311 T CA 0.464 62.590 62.100 0.044 0.000 1.085 311 T CB 0.231 69.121 68.868 0.037 0.000 0.934 311 T HN 0.288 nan 8.240 nan 0.000 0.518 312 Q N -0.166 119.691 119.800 0.095 0.000 2.548 312 Q HA 0.296 4.636 4.340 -0.000 0.000 0.230 312 Q C 0.803 176.842 176.000 0.065 0.000 0.899 312 Q CA 0.691 56.545 55.803 0.085 0.000 0.936 312 Q CB 1.061 29.868 28.738 0.115 0.000 1.114 312 Q HN 0.489 nan 8.270 nan 0.000 0.606 313 T N -1.113 113.488 114.554 0.078 0.000 2.681 313 T HA 0.425 4.775 4.350 -0.000 0.000 0.296 313 T C -0.832 173.913 174.700 0.075 0.000 1.157 313 T CA -0.362 61.780 62.100 0.070 0.000 1.025 313 T CB 1.826 70.740 68.868 0.077 0.000 1.441 313 T HN -0.027 nan 8.240 nan 0.000 0.504 314 K N 0.011 120.453 120.400 0.071 0.000 2.588 314 K HA 0.233 4.553 4.320 -0.000 0.000 0.216 314 K C -0.655 175.991 176.600 0.077 0.000 1.382 314 K CA -0.177 56.155 56.287 0.074 0.000 1.008 314 K CB 0.535 33.071 32.500 0.060 0.000 1.138 314 K HN 0.472 nan 8.250 nan 0.000 0.619 315 D N 1.604 122.048 120.400 0.073 0.000 2.358 315 D HA 0.050 4.690 4.640 -0.000 0.000 0.258 315 D C -1.767 174.584 176.300 0.085 0.000 1.223 315 D CA -2.053 51.989 54.000 0.070 0.000 0.886 315 D CB 1.569 42.405 40.800 0.059 0.000 1.120 315 D HN -0.053 nan 8.370 nan 0.000 0.482 316 P HA -0.229 nan 4.420 nan 0.000 0.216 316 P C 1.158 178.513 177.300 0.091 0.000 1.154 316 P CA 1.796 64.951 63.100 0.092 0.000 0.865 316 P CB -0.020 31.733 31.700 0.089 0.000 0.789 317 Q N -0.769 119.077 119.800 0.076 0.000 2.224 317 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 317 Q C 2.074 178.130 176.000 0.092 0.000 0.970 317 Q CA 1.101 56.949 55.803 0.074 0.000 0.865 317 Q CB -0.786 27.984 28.738 0.054 0.000 0.922 317 Q HN 0.320 nan 8.270 nan 0.000 0.445 318 Q N 0.487 120.345 119.800 0.096 0.000 2.187 318 Q HA 0.059 4.399 4.340 -0.000 0.000 0.199 318 Q C 1.992 178.087 176.000 0.158 0.000 0.957 318 Q CA 0.815 56.684 55.803 0.109 0.000 0.857 318 Q CB 0.179 28.970 28.738 0.088 0.000 0.929 318 Q HN 0.489 nan 8.270 nan 0.000 0.453 319 I N 0.190 120.869 120.570 0.181 0.000 2.353 319 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 319 I C 2.353 178.696 176.117 0.375 0.000 1.119 319 I CA 0.767 62.236 61.300 0.281 0.000 1.417 319 I CB -0.108 38.045 38.000 0.254 0.000 1.078 319 I HN 0.211 nan 8.210 nan 0.000 0.421 320 Q N 1.020 120.959 119.800 0.231 0.000 2.124 320 Q HA -0.242 4.097 4.340 -0.000 0.000 0.202 320 Q C 2.222 178.366 176.000 0.240 0.000 0.977 320 Q CA 1.704 57.629 55.803 0.203 0.000 0.850 320 Q CB -0.251 28.555 28.738 0.112 0.000 0.901 320 Q HN 0.333 nan 8.270 nan 0.000 0.429 321 Q N -0.333 119.584 119.800 0.194 0.000 2.172 321 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 321 Q C 2.051 178.175 176.000 0.208 0.000 0.964 321 Q CA 0.963 56.864 55.803 0.162 0.000 0.855 321 Q CB -0.020 28.787 28.738 0.115 0.000 0.918 321 Q HN 0.543 nan 8.270 nan 0.000 0.444 322 I N -0.264 120.471 120.570 0.276 0.000 2.252 322 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 322 I C 1.667 177.989 176.117 0.342 0.000 1.102 322 I CA 0.850 62.362 61.300 0.353 0.000 1.385 322 I CB -0.225 37.949 38.000 0.291 0.000 1.064 322 I HN 0.089 nan 8.210 nan 0.000 0.414 323 F N 1.016 121.096 119.950 0.216 0.000 2.451 323 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 323 F C 1.939 177.826 175.800 0.145 0.000 1.101 323 F CA 1.002 59.114 58.000 0.187 0.000 1.436 323 F CB -0.275 38.808 39.000 0.138 0.000 1.074 323 F HN 0.135 nan 8.300 nan 0.000 0.553 324 N N -0.789 118.065 118.700 0.256 0.000 2.353 324 N HA 0.004 4.744 4.740 -0.000 0.000 0.185 324 N C 1.381 176.909 175.510 0.030 0.000 1.098 324 N CA 0.444 53.576 53.050 0.136 0.000 0.872 324 N CB 0.126 38.675 38.487 0.104 0.000 0.970 324 N HN 0.406 nan 8.380 nan 0.000 0.467 325 Q N -1.363 118.431 119.800 -0.010 0.000 2.431 325 Q HA 0.190 4.530 4.340 -0.000 0.000 0.244 325 Q C -0.292 175.386 176.000 -0.535 0.000 0.880 325 Q CA 0.343 55.951 55.803 -0.326 0.000 0.954 325 Q CB 0.816 29.238 28.738 -0.527 0.000 1.105 325 Q HN 0.255 nan 8.270 nan 0.000 0.558 326 Y N 0.000 120.321 120.300 0.035 0.000 2.660 326 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 326 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 326 Y CB 0.000 38.506 38.460 0.076 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758