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 3cs2_1_B DATA FIRST_RESID 34 DATA SEQUENCE GDRINTVRGP ITISEAGFTL THEHICASSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRRARAA GVRTIVDVST FDIGRDVSLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRLRSV EELTQFFLRE IQYGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTA ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTAL AARGYLIGLD HIPHSAIGLE DNASASALLG IRSWQTRALL DATA SEQUENCE IKALIDQGYM KQILVSNDWL FGFSSYVTNI MDVMDRVNPD GMAFIPLRVI DATA SEQUENCE PFLREKGVPQ ETLAGITVTN PARFLSPTLR 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 34 G C 0.000 174.870 174.900 -0.050 0.000 0.946 34 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 35 D N -0.431 119.941 120.400 -0.046 0.000 2.433 35 D HA 0.227 4.873 4.640 0.011 0.000 0.211 35 D C 0.644 176.917 176.300 -0.046 0.000 1.114 35 D CA -0.290 53.685 54.000 -0.041 0.000 0.837 35 D CB 1.010 41.790 40.800 -0.033 0.000 0.984 35 D HN 0.229 nan 8.370 nan 0.000 0.505 36 R N 0.079 120.546 120.500 -0.056 0.000 2.604 36 R HA 0.567 4.913 4.340 0.011 0.000 0.281 36 R C -1.288 174.967 176.300 -0.075 0.000 1.020 36 R CA -0.427 55.636 56.100 -0.062 0.000 0.899 36 R CB 1.876 32.143 30.300 -0.055 0.000 1.205 36 R HN -0.051 nan 8.270 nan 0.000 0.450 37 I N 2.996 123.515 120.570 -0.085 0.000 2.354 37 I HA 0.346 4.523 4.170 0.011 0.000 0.292 37 I C -0.221 175.841 176.117 -0.092 0.000 0.989 37 I CA -0.922 60.322 61.300 -0.093 0.000 1.188 37 I CB 1.603 39.545 38.000 -0.096 0.000 1.342 37 I HN 0.410 nan 8.210 nan 0.000 0.457 38 N N 4.674 123.324 118.700 -0.083 0.000 2.470 38 N HA 0.230 4.977 4.740 0.011 0.000 0.268 38 N C -0.092 175.382 175.510 -0.060 0.000 1.136 38 N CA 0.004 53.013 53.050 -0.069 0.000 0.961 38 N CB 1.235 39.682 38.487 -0.067 0.000 1.067 38 N HN 0.692 nan 8.380 nan 0.000 0.468 39 T N -2.987 111.540 114.554 -0.046 0.000 2.905 39 T HA 0.331 4.687 4.350 0.011 0.000 0.283 39 T C 1.390 176.091 174.700 0.003 0.000 1.031 39 T CA -0.778 61.312 62.100 -0.016 0.000 1.002 39 T CB 0.651 69.518 68.868 -0.001 0.000 1.200 39 T HN 0.111 nan 8.240 nan 0.000 0.560 40 V N -1.186 118.741 119.914 0.022 0.000 3.141 40 V HA 0.201 4.327 4.120 0.011 0.000 0.265 40 V C 1.807 177.918 176.094 0.030 0.000 1.126 40 V CA 0.744 63.058 62.300 0.023 0.000 1.141 40 V CB -1.249 30.590 31.823 0.026 0.000 0.743 40 V HN 0.813 nan 8.190 nan 0.000 0.492 41 R N 0.822 121.348 120.500 0.043 0.000 2.362 41 R HA 0.534 4.881 4.340 0.011 0.000 0.227 41 R C 0.912 177.230 176.300 0.030 0.000 0.905 41 R CA 0.531 56.658 56.100 0.044 0.000 1.067 41 R CB 0.744 31.087 30.300 0.072 0.000 1.078 41 R HN 0.722 nan 8.270 nan 0.000 0.516 42 G N 1.537 110.345 108.800 0.013 0.000 2.373 42 G HA2 -0.139 3.827 3.960 0.011 0.000 0.634 42 G HA3 -0.139 3.827 3.960 0.011 0.000 0.634 42 G C -3.054 171.830 174.900 -0.027 0.000 1.267 42 G CA -1.266 43.832 45.100 -0.003 0.000 1.008 42 G HN -0.138 nan 8.290 nan 0.000 0.497 43 P HA 0.540 nan 4.420 nan 0.000 0.275 43 P C 0.020 177.274 177.300 -0.077 0.000 1.227 43 P CA -0.096 62.970 63.100 -0.056 0.000 0.781 43 P CB 0.887 32.560 31.700 -0.045 0.000 0.906 44 I N -0.906 119.591 120.570 -0.121 0.000 2.846 44 I HA 0.614 4.791 4.170 0.011 0.000 0.307 44 I C 0.286 176.334 176.117 -0.115 0.000 1.053 44 I CA -1.017 60.188 61.300 -0.159 0.000 1.050 44 I CB 2.203 39.987 38.000 -0.360 0.000 1.239 44 I HN 0.233 nan 8.210 nan 0.000 0.439 45 T N 1.192 115.693 114.554 -0.087 0.000 2.813 45 T HA 0.274 4.630 4.350 0.011 0.000 0.297 45 T C 1.317 175.979 174.700 -0.063 0.000 1.036 45 T CA -0.645 61.419 62.100 -0.060 0.000 1.044 45 T CB 0.955 69.802 68.868 -0.035 0.000 0.993 45 T HN 0.521 nan 8.240 nan 0.000 0.535 46 I N 1.732 122.274 120.570 -0.046 0.000 2.264 46 I HA -0.158 4.019 4.170 0.011 0.000 0.248 46 I C 2.845 178.949 176.117 -0.022 0.000 1.111 46 I CA 1.937 63.215 61.300 -0.038 0.000 1.382 46 I CB -1.938 36.044 38.000 -0.030 0.000 1.060 46 I HN 0.932 nan 8.210 nan 0.000 0.418 47 S N 0.072 115.764 115.700 -0.013 0.000 2.453 47 S HA -0.094 4.383 4.470 0.011 0.000 0.231 47 S C 1.669 176.281 174.600 0.020 0.000 1.005 47 S CA 0.537 58.740 58.200 0.005 0.000 0.949 47 S CB -0.407 62.797 63.200 0.007 0.000 0.774 47 S HN 0.498 nan 8.310 nan 0.000 0.510 48 E N 1.349 121.552 120.200 0.005 0.000 2.268 48 E HA 0.044 4.400 4.350 0.011 0.000 0.195 48 E C 2.287 178.927 176.600 0.068 0.000 0.995 48 E CA 0.696 57.117 56.400 0.035 0.000 0.836 48 E CB -0.328 29.354 29.700 -0.030 0.000 0.763 48 E HN 0.739 nan 8.360 nan 0.000 0.491 49 A N 1.319 124.148 122.820 0.014 0.000 1.883 49 A HA -0.006 4.320 4.320 0.011 0.000 0.217 49 A C 1.593 179.255 177.584 0.131 0.000 1.186 49 A CA 1.598 53.670 52.037 0.058 0.000 0.624 49 A CB -1.083 17.924 19.000 0.013 0.000 0.822 49 A HN 0.377 nan 8.150 nan 0.000 0.444 50 G N -1.622 107.237 108.800 0.099 0.000 2.569 50 G HA2 -0.221 3.746 3.960 0.011 0.000 0.259 50 G HA3 -0.221 3.746 3.960 0.011 0.000 0.259 50 G C 0.024 175.008 174.900 0.140 0.000 1.263 50 G CA 0.013 45.189 45.100 0.126 0.000 0.928 50 G HN 1.232 nan 8.290 nan 0.000 0.572 51 F N 2.590 122.566 119.950 0.044 0.000 2.590 51 F HA 0.486 5.019 4.527 0.010 0.000 0.389 51 F C 0.870 176.699 175.800 0.049 0.000 1.049 51 F CA 1.022 59.045 58.000 0.038 0.000 1.199 51 F CB 0.403 39.420 39.000 0.029 0.000 1.058 51 F HN 0.474 nan 8.300 nan 0.000 0.556 52 T N 7.884 122.406 114.554 -0.054 0.000 2.841 52 T HA 0.451 4.808 4.350 0.011 0.000 0.285 52 T C -0.462 174.264 174.700 0.043 0.000 0.991 52 T CA -0.629 61.517 62.100 0.076 0.000 0.966 52 T CB 1.075 69.962 68.868 0.031 0.000 0.962 52 T HN 0.389 nan 8.240 nan 0.000 0.438 53 L N 3.532 124.851 121.223 0.160 0.000 2.260 53 L HA 0.333 4.679 4.340 0.011 0.000 0.289 53 L C 1.714 178.640 176.870 0.094 0.000 1.057 53 L CA -0.537 54.386 54.840 0.137 0.000 0.811 53 L CB 0.879 43.052 42.059 0.190 0.000 1.184 53 L HN 0.844 nan 8.230 nan 0.000 0.429 54 T N -2.185 112.412 114.554 0.072 0.000 3.107 54 T HA 0.009 4.365 4.350 0.011 0.000 0.249 54 T C 0.411 175.162 174.700 0.085 0.000 1.096 54 T CA 0.218 62.363 62.100 0.074 0.000 1.012 54 T CB -0.293 68.609 68.868 0.056 0.000 0.977 54 T HN 0.598 nan 8.240 nan 0.000 0.527 55 H N 0.698 119.759 119.070 -0.015 0.000 2.974 55 H HA 0.473 5.035 4.556 0.011 0.000 0.285 55 H C -1.056 174.233 175.328 -0.065 0.000 1.227 55 H CA -0.508 55.505 56.048 -0.060 0.000 1.569 55 H CB 0.544 30.285 29.762 -0.035 0.000 1.648 55 H HN 0.051 nan 8.280 nan 0.000 0.521 56 E N 2.403 122.513 120.200 -0.151 0.000 2.445 56 E HA 0.388 4.745 4.350 0.011 0.000 0.273 56 E C -0.847 175.453 176.600 -0.500 0.000 0.961 56 E CA -0.900 55.428 56.400 -0.119 0.000 0.807 56 E CB 2.073 31.787 29.700 0.023 0.000 1.362 56 E HN 0.598 nan 8.360 nan 0.000 0.453 57 H N 0.400 119.433 119.070 -0.061 0.000 2.974 57 H HA 0.288 4.851 4.556 0.012 0.000 0.366 57 H C 0.914 176.201 175.328 -0.068 0.000 1.155 57 H CA -0.580 55.402 56.048 -0.110 0.000 1.186 57 H CB 1.781 31.420 29.762 -0.205 0.000 1.799 57 H HN 0.251 nan 8.280 nan 0.000 0.541 58 I N 0.515 121.164 120.570 0.131 0.000 2.233 58 I HA -0.104 4.073 4.170 0.011 0.000 0.243 58 I C 1.224 177.430 176.117 0.148 0.000 1.093 58 I CA 1.187 62.632 61.300 0.241 0.000 1.380 58 I CB -0.120 37.984 38.000 0.174 0.000 1.067 58 I HN 0.368 nan 8.210 nan 0.000 0.413 59 C N 1.084 120.397 119.300 0.023 0.000 2.642 59 C HA 0.758 5.224 4.460 0.011 0.000 0.344 59 C C -0.179 174.728 174.990 -0.138 0.000 1.110 59 C CA -0.838 58.140 59.018 -0.067 0.000 1.298 59 C CB 0.526 28.172 27.740 -0.157 0.000 1.827 59 C HN 0.420 nan 8.230 nan 0.000 0.467 60 A N 4.769 127.455 122.820 -0.222 0.000 2.260 60 A HA 0.758 5.085 4.320 0.011 0.000 0.312 60 A C 0.172 177.704 177.584 -0.086 0.000 1.321 60 A CA 0.178 52.004 52.037 -0.352 0.000 0.928 60 A CB 0.906 19.468 19.000 -0.730 0.000 1.158 60 A HN 1.169 nan 8.150 nan 0.000 0.542 61 S N 1.362 116.983 115.700 -0.132 0.000 3.952 61 S HA 0.832 5.309 4.470 0.011 0.000 0.293 61 S C -0.292 174.213 174.600 -0.157 0.000 1.090 61 S CA -0.031 58.130 58.200 -0.066 0.000 1.264 61 S CB 1.073 64.343 63.200 0.116 0.000 1.393 61 S HN 0.871 nan 8.310 nan 0.000 0.757 62 S N 0.432 116.070 115.700 -0.105 0.000 2.564 62 S HA 0.756 5.232 4.470 0.011 0.000 0.274 62 S C -0.822 173.742 174.600 -0.060 0.000 1.124 62 S CA -0.223 57.922 58.200 -0.092 0.000 0.869 62 S CB 1.463 64.606 63.200 -0.096 0.000 1.105 62 S HN 1.083 nan 8.310 nan 0.000 0.472 63 A N 0.723 123.412 122.820 -0.218 0.000 2.580 63 A HA 0.444 4.770 4.320 0.011 0.000 0.244 63 A C 1.574 179.106 177.584 -0.086 0.000 1.045 63 A CA 0.874 52.692 52.037 -0.365 0.000 0.761 63 A CB -1.338 17.121 19.000 -0.902 0.000 0.962 63 A HN 2.118 nan 8.150 nan 0.000 0.512 64 G N 1.572 110.360 108.800 -0.020 0.000 2.245 64 G HA2 -0.380 3.586 3.960 0.011 0.000 0.264 64 G HA3 -0.380 3.586 3.960 0.011 0.000 0.264 64 G C 0.851 175.834 174.900 0.138 0.000 0.985 64 G CA 1.049 46.189 45.100 0.066 0.000 0.625 64 G HN 1.270 nan 8.290 nan 0.000 0.536 65 F N 0.745 120.717 119.950 0.037 0.000 2.113 65 F HA 0.205 4.717 4.527 -0.025 0.000 0.297 65 F C 2.449 178.366 175.800 0.194 0.000 1.103 65 F CA 2.140 60.203 58.000 0.105 0.000 1.248 65 F CB -0.227 38.804 39.000 0.052 0.000 0.999 65 F HN 0.220 nan 8.300 nan 0.000 0.475 66 L N 0.972 122.395 121.223 0.334 0.000 2.083 66 L HA -0.165 4.182 4.340 0.011 0.000 0.209 66 L C 2.327 179.273 176.870 0.128 0.000 1.083 66 L CA 1.740 56.736 54.840 0.261 0.000 0.752 66 L CB -0.713 41.396 42.059 0.083 0.000 0.899 66 L HN 0.028 nan 8.230 nan 0.000 0.433 67 R N -0.444 120.107 120.500 0.085 0.000 2.153 67 R HA 0.095 4.441 4.340 0.011 0.000 0.218 67 R C 2.054 178.379 176.300 0.042 0.000 1.072 67 R CA 1.060 57.196 56.100 0.060 0.000 0.990 67 R CB -0.691 29.640 30.300 0.052 0.000 0.889 67 R HN 0.508 nan 8.270 nan 0.000 0.452 68 A N -0.504 122.323 122.820 0.012 0.000 2.021 68 A HA -0.055 4.272 4.320 0.011 0.000 0.216 68 A C 0.590 178.173 177.584 -0.003 0.000 1.163 68 A CA 0.409 52.433 52.037 -0.021 0.000 0.676 68 A CB 0.024 18.997 19.000 -0.044 0.000 0.818 68 A HN 0.423 nan 8.150 nan 0.000 0.453 69 W N 0.809 121.923 121.300 -0.310 0.000 1.375 69 W HA 0.364 5.018 4.660 -0.010 0.000 0.310 69 W C -2.697 173.763 176.519 -0.098 0.000 0.887 69 W CA -2.107 55.051 57.345 -0.311 0.000 1.672 69 W CB 0.947 29.992 29.460 -0.691 0.000 1.824 69 W HN 0.125 nan 8.180 nan 0.000 0.448 70 P HA -0.158 nan 4.420 nan 0.000 0.223 70 P C 0.850 178.354 177.300 0.339 0.000 1.151 70 P CA 1.599 64.901 63.100 0.335 0.000 0.787 70 P CB 0.508 32.332 31.700 0.206 0.000 0.788 71 E N -0.656 119.725 120.200 0.302 0.000 2.265 71 E HA -0.138 4.218 4.350 0.011 0.000 0.196 71 E C 1.585 178.236 176.600 0.085 0.000 0.996 71 E CA 0.593 57.130 56.400 0.227 0.000 0.832 71 E CB -1.257 28.603 29.700 0.266 0.000 0.756 71 E HN 0.257 nan 8.360 nan 0.000 0.491 72 F N -0.277 119.488 119.950 -0.309 0.000 2.307 72 F HA -0.137 4.410 4.527 0.034 0.000 0.301 72 F C 0.741 176.201 175.800 -0.565 0.000 1.076 72 F CA 1.037 58.606 58.000 -0.717 0.000 1.383 72 F CB 0.115 38.343 39.000 -1.287 0.000 1.055 72 F HN -0.040 nan 8.300 nan 0.000 0.526 73 F N -0.184 119.778 119.950 0.021 0.000 2.684 73 F HA 0.406 4.931 4.527 -0.004 0.000 0.298 73 F C 1.522 177.312 175.800 -0.017 0.000 1.120 73 F CA 0.329 58.334 58.000 0.007 0.000 1.332 73 F CB 0.227 39.299 39.000 0.119 0.000 0.986 73 F HN 0.120 nan 8.300 nan 0.000 0.524 74 G N 0.789 109.633 108.800 0.074 0.000 5.045 74 G HA2 -0.277 3.689 3.960 0.011 0.000 0.229 74 G HA3 -0.277 3.689 3.960 0.011 0.000 0.229 74 G C 0.277 175.241 174.900 0.107 0.000 1.440 74 G CA 0.198 45.339 45.100 0.068 0.000 0.936 74 G HN 0.859 nan 8.290 nan 0.000 0.690 75 S N -1.244 114.538 115.700 0.137 0.000 2.587 75 S HA 0.691 5.167 4.470 0.011 0.000 0.269 75 S C 0.383 175.060 174.600 0.128 0.000 1.154 75 S CA 0.603 58.880 58.200 0.130 0.000 0.824 75 S CB 1.789 65.038 63.200 0.081 0.000 1.118 75 S HN 0.913 nan 8.310 nan 0.000 0.462 76 R N 1.005 121.567 120.500 0.103 0.000 2.105 76 R HA -0.088 4.258 4.340 0.011 0.000 0.239 76 R C 2.063 178.376 176.300 0.023 0.000 1.135 76 R CA 1.849 57.978 56.100 0.049 0.000 0.967 76 R CB -0.407 29.916 30.300 0.039 0.000 0.861 76 R HN 0.765 nan 8.270 nan 0.000 0.442 77 K N -0.253 120.165 120.400 0.030 0.000 2.097 77 K HA -0.124 4.203 4.320 0.011 0.000 0.206 77 K C 1.869 178.475 176.600 0.009 0.000 1.049 77 K CA 1.390 57.685 56.287 0.013 0.000 0.933 77 K CB -0.109 32.401 32.500 0.016 0.000 0.717 77 K HN 0.270 nan 8.250 nan 0.000 0.442 78 A N 1.095 123.932 122.820 0.029 0.000 1.930 78 A HA -0.129 4.197 4.320 0.011 0.000 0.217 78 A C 2.000 179.598 177.584 0.023 0.000 1.175 78 A CA 1.152 53.207 52.037 0.031 0.000 0.627 78 A CB -0.492 18.540 19.000 0.054 0.000 0.815 78 A HN 0.378 nan 8.150 nan 0.000 0.443 79 L N -0.260 120.981 121.223 0.030 0.000 2.056 79 L HA -0.007 4.340 4.340 0.011 0.000 0.207 79 L C 2.608 179.448 176.870 -0.050 0.000 1.078 79 L CA 2.201 57.044 54.840 0.004 0.000 0.749 79 L CB -0.734 41.289 42.059 -0.060 0.000 0.901 79 L HN 0.310 nan 8.230 nan 0.000 0.433 80 A N -0.739 122.048 122.820 -0.055 0.000 1.877 80 A HA -0.223 4.103 4.320 0.011 0.000 0.216 80 A C 2.191 179.710 177.584 -0.108 0.000 1.186 80 A CA 1.804 53.794 52.037 -0.078 0.000 0.620 80 A CB -0.691 18.279 19.000 -0.050 0.000 0.822 80 A HN 0.598 nan 8.150 nan 0.000 0.443 81 E N -0.519 119.636 120.200 -0.076 0.000 2.077 81 E HA -0.215 4.141 4.350 0.011 0.000 0.193 81 E C 2.126 178.655 176.600 -0.119 0.000 0.989 81 E CA 1.418 57.771 56.400 -0.078 0.000 0.800 81 E CB -0.123 29.553 29.700 -0.041 0.000 0.746 81 E HN 0.624 nan 8.360 nan 0.000 0.452 82 K N 0.529 120.862 120.400 -0.112 0.000 2.057 82 K HA -0.146 4.181 4.320 0.011 0.000 0.207 82 K C 2.097 178.423 176.600 -0.457 0.000 1.049 82 K CA 1.132 57.332 56.287 -0.145 0.000 0.931 82 K CB -0.077 32.413 32.500 -0.017 0.000 0.714 82 K HN 0.083 nan 8.250 nan 0.000 0.440 83 A N 0.646 123.101 122.820 -0.608 0.000 1.902 83 A HA -0.096 4.230 4.320 0.011 0.000 0.217 83 A C 2.220 179.337 177.584 -0.778 0.000 1.181 83 A CA 1.502 52.806 52.037 -1.221 0.000 0.623 83 A CB -0.544 18.137 19.000 -0.532 0.000 0.818 83 A HN 0.169 nan 8.150 nan 0.000 0.443 84 V N 0.054 119.737 119.914 -0.384 0.000 2.358 84 V HA -0.259 3.867 4.120 0.011 0.000 0.246 84 V C 2.625 178.603 176.094 -0.193 0.000 1.047 84 V CA 2.122 64.288 62.300 -0.222 0.000 1.035 84 V CB -0.833 30.908 31.823 -0.137 0.000 0.658 84 V HN 0.509 nan 8.190 nan 0.000 0.452 85 R N 0.146 120.531 120.500 -0.191 0.000 2.097 85 R HA -0.175 4.172 4.340 0.011 0.000 0.236 85 R C 2.494 178.739 176.300 -0.092 0.000 1.135 85 R CA 1.834 57.865 56.100 -0.115 0.000 0.934 85 R CB -1.095 29.157 30.300 -0.079 0.000 0.846 85 R HN 0.593 nan 8.270 nan 0.000 0.431 86 G N 1.130 109.837 108.800 -0.155 0.000 2.446 86 G HA2 -0.238 3.729 3.960 0.011 0.000 0.217 86 G HA3 -0.238 3.729 3.960 0.011 0.000 0.217 86 G C 1.502 176.467 174.900 0.108 0.000 1.168 86 G CA 0.589 45.740 45.100 0.085 0.000 0.771 86 G HN 0.145 nan 8.290 nan 0.000 0.551 87 L N -0.300 120.915 121.223 -0.013 0.000 2.083 87 L HA -0.039 4.308 4.340 0.011 0.000 0.209 87 L C 3.174 180.046 176.870 0.004 0.000 1.083 87 L CA 0.939 55.807 54.840 0.046 0.000 0.752 87 L CB -0.329 41.730 42.059 0.001 0.000 0.899 87 L HN 0.152 nan 8.230 nan 0.000 0.433 88 R N -0.146 120.334 120.500 -0.033 0.000 2.081 88 R HA -0.127 4.220 4.340 0.011 0.000 0.235 88 R C 2.438 178.724 176.300 -0.023 0.000 1.131 88 R CA 1.223 57.303 56.100 -0.033 0.000 0.960 88 R CB -0.252 30.022 30.300 -0.043 0.000 0.856 88 R HN 0.358 nan 8.270 nan 0.000 0.436 89 R N 0.179 120.674 120.500 -0.008 0.000 2.092 89 R HA -0.018 4.328 4.340 0.011 0.000 0.231 89 R C 2.308 178.597 176.300 -0.018 0.000 1.119 89 R CA 1.202 57.297 56.100 -0.009 0.000 0.970 89 R CB -0.258 30.048 30.300 0.009 0.000 0.864 89 R HN 0.187 nan 8.270 nan 0.000 0.440 90 A N 1.207 124.032 122.820 0.008 0.000 1.930 90 A HA -0.174 4.152 4.320 0.011 0.000 0.217 90 A C 2.120 179.668 177.584 -0.061 0.000 1.175 90 A CA 1.228 53.256 52.037 -0.015 0.000 0.627 90 A CB -0.424 18.607 19.000 0.052 0.000 0.815 90 A HN 0.221 nan 8.150 nan 0.000 0.443 91 R N -0.279 120.197 120.500 -0.040 0.000 2.081 91 R HA -0.101 4.245 4.340 0.011 0.000 0.235 91 R C 2.276 178.531 176.300 -0.074 0.000 1.131 91 R CA 1.459 57.525 56.100 -0.056 0.000 0.960 91 R CB -0.432 29.841 30.300 -0.045 0.000 0.856 91 R HN 0.416 nan 8.270 nan 0.000 0.436 92 A N 0.668 123.450 122.820 -0.063 0.000 1.940 92 A HA -0.115 4.211 4.320 0.011 0.000 0.219 92 A C 2.211 179.741 177.584 -0.090 0.000 1.176 92 A CA 1.754 53.752 52.037 -0.065 0.000 0.631 92 A CB -0.659 18.311 19.000 -0.050 0.000 0.814 92 A HN 0.537 nan 8.150 nan 0.000 0.446 93 A N -2.253 120.496 122.820 -0.118 0.000 2.238 93 A HA 0.414 4.741 4.320 0.011 0.000 0.208 93 A C 1.682 179.108 177.584 -0.262 0.000 1.177 93 A CA 1.282 53.219 52.037 -0.167 0.000 0.804 93 A CB -0.706 18.191 19.000 -0.172 0.000 0.823 93 A HN 1.864 nan 8.150 nan 0.000 0.482 94 G N -2.091 106.562 108.800 -0.246 0.000 2.192 94 G HA2 -0.144 3.822 3.960 0.011 0.000 0.193 94 G HA3 -0.144 3.822 3.960 0.011 0.000 0.193 94 G C 0.062 174.733 174.900 -0.382 0.000 0.999 94 G CA -0.084 44.836 45.100 -0.300 0.000 0.659 94 G HN 0.640 nan 8.290 nan 0.000 0.503 95 V N 2.175 121.899 119.914 -0.316 0.000 2.508 95 V HA 0.397 4.523 4.120 0.011 0.000 0.281 95 V C 1.484 177.596 176.094 0.030 0.000 1.041 95 V CA -0.118 62.112 62.300 -0.116 0.000 1.016 95 V CB 1.356 33.163 31.823 -0.027 0.000 0.984 95 V HN 0.318 nan 8.190 nan 0.000 0.478 96 R N 2.198 122.789 120.500 0.151 0.000 2.225 96 R HA 0.236 4.583 4.340 0.011 0.000 0.194 96 R C 0.210 176.598 176.300 0.146 0.000 0.957 96 R CA 0.361 56.530 56.100 0.115 0.000 1.042 96 R CB 0.582 30.978 30.300 0.159 0.000 1.004 96 R HN 0.658 nan 8.270 nan 0.000 0.509 97 T N 1.853 116.527 114.554 0.199 0.000 2.933 97 T HA 0.568 4.925 4.350 0.011 0.000 0.305 97 T C -0.396 174.403 174.700 0.165 0.000 1.092 97 T CA -0.643 61.575 62.100 0.196 0.000 1.008 97 T CB 2.315 71.298 68.868 0.193 0.000 1.102 97 T HN 0.156 nan 8.240 nan 0.000 0.469 98 I N -0.801 119.850 120.570 0.134 0.000 2.740 98 I HA 0.891 5.067 4.170 0.011 0.000 0.303 98 I C -1.088 175.070 176.117 0.067 0.000 1.044 98 I CA -1.297 60.069 61.300 0.110 0.000 1.064 98 I CB 1.934 40.003 38.000 0.114 0.000 1.249 98 I HN 0.288 nan 8.210 nan 0.000 0.433 99 V N 3.613 123.547 119.914 0.035 0.000 2.333 99 V HA 0.231 4.357 4.120 0.011 0.000 0.274 99 V C -0.313 175.725 176.094 -0.092 0.000 1.028 99 V CA -0.250 62.042 62.300 -0.013 0.000 0.851 99 V CB 0.868 32.692 31.823 0.001 0.000 1.000 99 V HN 0.740 nan 8.190 nan 0.000 0.456 100 D N 4.446 124.791 120.400 -0.093 0.000 2.352 100 D HA 0.092 4.738 4.640 0.011 0.000 0.245 100 D C 0.714 176.878 176.300 -0.227 0.000 1.224 100 D CA -0.163 53.738 54.000 -0.165 0.000 0.879 100 D CB 1.738 42.497 40.800 -0.068 0.000 1.057 100 D HN 0.475 nan 8.370 nan 0.000 0.491 101 V N 1.717 121.370 119.914 -0.436 0.000 3.272 101 V HA 0.275 4.401 4.120 0.011 0.000 0.361 101 V C 0.302 176.269 176.094 -0.212 0.000 1.288 101 V CA -0.622 61.461 62.300 -0.362 0.000 1.315 101 V CB -0.639 30.876 31.823 -0.513 0.000 1.235 101 V HN 0.266 nan 8.190 nan 0.000 0.465 102 S N 2.707 118.350 115.700 -0.095 0.000 2.474 102 S HA 0.442 4.919 4.470 0.011 0.000 0.276 102 S C 0.852 175.436 174.600 -0.026 0.000 1.227 102 S CA 0.161 58.356 58.200 -0.008 0.000 1.050 102 S CB 0.845 64.057 63.200 0.021 0.000 0.939 102 S HN 0.898 nan 8.310 nan 0.000 0.490 103 T N 0.833 115.380 114.554 -0.013 0.000 2.824 103 T HA 0.344 4.700 4.350 0.011 0.000 0.277 103 T C 1.056 175.855 174.700 0.164 0.000 0.975 103 T CA -0.741 61.419 62.100 0.100 0.000 0.966 103 T CB 0.107 69.081 68.868 0.177 0.000 1.054 103 T HN 0.379 nan 8.240 nan 0.000 0.533 104 F N 2.182 122.229 119.950 0.161 0.000 2.048 104 F HA -0.303 4.275 4.527 0.085 0.000 0.296 104 F C 2.135 178.021 175.800 0.144 0.000 1.109 104 F CA 2.751 60.870 58.000 0.200 0.000 1.214 104 F CB -0.556 38.648 39.000 0.340 0.000 0.963 104 F HN 0.791 nan 8.300 nan 0.000 0.491 105 D N -0.060 120.420 120.400 0.134 0.000 2.363 105 D HA -0.133 4.514 4.640 0.011 0.000 0.220 105 D C 1.824 178.113 176.300 -0.018 0.000 0.994 105 D CA 0.913 54.928 54.000 0.024 0.000 0.890 105 D CB -0.851 40.127 40.800 0.298 0.000 0.906 105 D HN 0.510 nan 8.370 nan 0.000 0.530 106 I N 0.247 120.743 120.570 -0.124 0.000 3.812 106 I HA 0.147 4.324 4.170 0.011 0.000 0.320 106 I C 1.443 177.426 176.117 -0.224 0.000 1.276 106 I CA 0.341 61.432 61.300 -0.349 0.000 1.164 106 I CB -0.101 37.580 38.000 -0.532 0.000 1.009 106 I HN 0.153 nan 8.210 nan 0.000 0.431 107 G N 2.059 110.751 108.800 -0.179 0.000 2.143 107 G HA2 -0.335 3.631 3.960 0.011 0.000 0.248 107 G HA3 -0.335 3.631 3.960 0.011 0.000 0.248 107 G C 0.587 175.443 174.900 -0.074 0.000 0.991 107 G CA -0.036 44.988 45.100 -0.125 0.000 0.689 107 G HN 0.485 nan 8.290 nan 0.000 0.522 108 R N 0.622 121.086 120.500 -0.060 0.000 2.474 108 R HA 0.062 4.408 4.340 0.011 0.000 0.290 108 R C -0.966 175.343 176.300 0.014 0.000 0.918 108 R CA 1.056 57.151 56.100 -0.010 0.000 1.130 108 R CB 0.148 30.466 30.300 0.031 0.000 0.881 108 R HN 0.169 nan 8.270 nan 0.000 0.416 109 D N 5.035 125.440 120.400 0.009 0.000 2.408 109 D HA 0.041 4.688 4.640 0.011 0.000 0.261 109 D C 0.611 176.924 176.300 0.023 0.000 1.190 109 D CA -0.346 53.666 54.000 0.020 0.000 0.910 109 D CB 1.555 42.356 40.800 0.002 0.000 1.097 109 D HN 0.350 nan 8.370 nan 0.000 0.522 110 V N 3.531 123.468 119.914 0.038 0.000 2.626 110 V HA -0.191 3.936 4.120 0.011 0.000 0.252 110 V C 2.177 178.287 176.094 0.027 0.000 1.067 110 V CA 2.620 64.939 62.300 0.032 0.000 1.081 110 V CB -0.214 31.632 31.823 0.039 0.000 0.686 110 V HN 0.644 nan 8.190 nan 0.000 0.468 111 S N -0.072 115.645 115.700 0.028 0.000 2.368 111 S HA -0.213 4.264 4.470 0.011 0.000 0.225 111 S C 1.967 176.575 174.600 0.013 0.000 1.030 111 S CA 1.760 59.974 58.200 0.022 0.000 0.999 111 S CB -0.659 62.556 63.200 0.025 0.000 0.844 111 S HN 0.499 nan 8.310 nan 0.000 0.459 112 L N 1.038 122.265 121.223 0.007 0.000 2.017 112 L HA 0.061 4.408 4.340 0.011 0.000 0.208 112 L C 2.179 179.049 176.870 -0.000 0.000 1.073 112 L CA 1.518 56.355 54.840 -0.005 0.000 0.745 112 L CB -0.957 41.090 42.059 -0.020 0.000 0.894 112 L HN 0.253 nan 8.230 nan 0.000 0.432 113 L N 0.129 121.357 121.223 0.009 0.000 1.990 113 L HA -0.203 4.144 4.340 0.011 0.000 0.213 113 L C 2.742 179.623 176.870 0.017 0.000 1.072 113 L CA 2.220 57.071 54.840 0.018 0.000 0.755 113 L CB -1.746 40.327 42.059 0.022 0.000 0.889 113 L HN 0.372 nan 8.230 nan 0.000 0.432 114 A N -0.878 121.952 122.820 0.017 0.000 1.902 114 A HA -0.275 4.052 4.320 0.011 0.000 0.217 114 A C 2.349 179.939 177.584 0.010 0.000 1.181 114 A CA 1.813 53.860 52.037 0.018 0.000 0.623 114 A CB -0.658 18.353 19.000 0.019 0.000 0.818 114 A HN 0.536 nan 8.150 nan 0.000 0.443 115 E N 0.188 120.391 120.200 0.004 0.000 2.038 115 E HA -0.185 4.171 4.350 0.011 0.000 0.195 115 E C 1.921 178.512 176.600 -0.015 0.000 1.000 115 E CA 2.375 58.772 56.400 -0.005 0.000 0.803 115 E CB -0.280 29.416 29.700 -0.008 0.000 0.750 115 E HN 0.553 nan 8.360 nan 0.000 0.448 116 V N -1.108 118.795 119.914 -0.019 0.000 2.719 116 V HA -0.098 4.029 4.120 0.011 0.000 0.252 116 V C 2.345 178.424 176.094 -0.025 0.000 1.065 116 V CA 1.718 63.996 62.300 -0.036 0.000 1.086 116 V CB -0.412 31.378 31.823 -0.056 0.000 0.700 116 V HN 0.276 nan 8.190 nan 0.000 0.467 117 S N 0.896 116.594 115.700 -0.004 0.000 2.356 117 S HA -0.211 4.265 4.470 0.011 0.000 0.223 117 S C 2.252 176.846 174.600 -0.011 0.000 1.032 117 S CA 1.895 60.097 58.200 0.003 0.000 1.005 117 S CB -0.399 62.818 63.200 0.028 0.000 0.867 117 S HN 0.693 nan 8.310 nan 0.000 0.449 118 R N 0.652 121.148 120.500 -0.006 0.000 2.081 118 R HA 0.006 4.353 4.340 0.011 0.000 0.235 118 R C 2.648 178.934 176.300 -0.022 0.000 1.131 118 R CA 1.343 57.437 56.100 -0.010 0.000 0.960 118 R CB -0.607 29.692 30.300 -0.002 0.000 0.856 118 R HN 0.521 nan 8.270 nan 0.000 0.436 119 A N 0.987 123.791 122.820 -0.026 0.000 1.929 119 A HA 0.020 4.346 4.320 0.011 0.000 0.216 119 A C 2.177 179.736 177.584 -0.042 0.000 1.176 119 A CA 1.473 53.490 52.037 -0.033 0.000 0.628 119 A CB -0.260 18.717 19.000 -0.038 0.000 0.816 119 A HN 0.372 nan 8.150 nan 0.000 0.444 120 A N -1.477 121.315 122.820 -0.047 0.000 2.195 120 A HA 0.308 4.635 4.320 0.011 0.000 0.210 120 A C 0.753 178.304 177.584 -0.055 0.000 1.165 120 A CA 1.005 53.011 52.037 -0.052 0.000 0.806 120 A CB -0.211 18.755 19.000 -0.055 0.000 0.847 120 A HN 0.508 nan 8.150 nan 0.000 0.482 121 D N -0.929 119.435 120.400 -0.060 0.000 2.697 121 D HA -0.125 4.522 4.640 0.011 0.000 0.238 121 D C -0.804 175.411 176.300 -0.141 0.000 1.152 121 D CA 0.902 54.848 54.000 -0.091 0.000 0.666 121 D CB -1.489 39.263 40.800 -0.079 0.000 1.037 121 D HN 0.206 nan 8.370 nan 0.000 0.423 122 V N 2.632 122.473 119.914 -0.122 0.000 2.638 122 V HA 0.318 4.444 4.120 0.011 0.000 0.306 122 V C 0.281 176.323 176.094 -0.087 0.000 1.052 122 V CA -0.993 61.232 62.300 -0.126 0.000 0.885 122 V CB 2.013 33.820 31.823 -0.026 0.000 0.999 122 V HN 0.238 nan 8.190 nan 0.000 0.424 123 H N 4.692 123.782 119.070 0.032 0.000 2.848 123 H HA 0.455 5.017 4.556 0.010 0.000 0.341 123 H C -0.396 174.950 175.328 0.031 0.000 1.060 123 H CA 0.333 56.397 56.048 0.027 0.000 1.444 123 H CB 0.931 30.709 29.762 0.027 0.000 1.446 123 H HN 0.432 nan 8.280 nan 0.000 0.583 124 I N 3.294 123.952 120.570 0.146 0.000 2.466 124 I HA 0.132 4.308 4.170 0.011 0.000 0.289 124 I C -0.219 175.928 176.117 0.050 0.000 1.026 124 I CA -0.862 60.489 61.300 0.085 0.000 1.078 124 I CB 2.144 40.181 38.000 0.062 0.000 1.249 124 I HN 0.128 nan 8.210 nan 0.000 0.429 125 V N 5.387 125.317 119.914 0.026 0.000 2.407 125 V HA 0.589 4.716 4.120 0.011 0.000 0.278 125 V C 0.582 176.660 176.094 -0.027 0.000 1.037 125 V CA -0.377 61.917 62.300 -0.010 0.000 0.900 125 V CB 1.396 33.206 31.823 -0.023 0.000 0.983 125 V HN 0.846 nan 8.190 nan 0.000 0.459 126 A N 4.214 127.013 122.820 -0.034 0.000 2.282 126 A HA 0.942 5.269 4.320 0.011 0.000 0.319 126 A C 0.095 177.640 177.584 -0.064 0.000 1.121 126 A CA -0.163 51.850 52.037 -0.040 0.000 0.836 126 A CB 1.209 20.196 19.000 -0.021 0.000 1.146 126 A HN 1.245 nan 8.150 nan 0.000 0.494 127 A N 0.063 122.843 122.820 -0.067 0.000 2.356 127 A HA 0.807 5.134 4.320 0.011 0.000 0.323 127 A C 0.093 177.624 177.584 -0.088 0.000 1.119 127 A CA -0.006 51.976 52.037 -0.092 0.000 0.790 127 A CB 1.407 20.346 19.000 -0.101 0.000 1.273 127 A HN 1.140 nan 8.150 nan 0.000 0.452 128 T N -0.761 113.700 114.554 -0.155 0.000 2.768 128 T HA 0.801 5.158 4.350 0.011 0.000 0.268 128 T C 0.416 174.921 174.700 -0.326 0.000 0.969 128 T CA 0.882 62.856 62.100 -0.210 0.000 1.008 128 T CB 0.982 69.678 68.868 -0.287 0.000 1.371 128 T HN 2.688 nan 8.240 nan 0.000 0.587 129 G N -0.286 108.122 108.800 -0.652 0.000 2.549 129 G HA2 0.088 4.055 3.960 0.011 0.000 0.404 129 G HA3 0.088 4.055 3.960 0.011 0.000 0.404 129 G C -1.783 173.137 174.900 0.034 0.000 1.292 129 G CA -0.384 44.263 45.100 -0.756 0.000 0.935 129 G HN 0.858 nan 8.290 nan 0.000 0.512 130 L N -1.111 120.236 121.223 0.207 0.000 2.431 130 L HA 0.677 5.024 4.340 0.011 0.000 0.266 130 L C 0.087 177.190 176.870 0.388 0.000 0.978 130 L CA -0.758 54.328 54.840 0.411 0.000 0.822 130 L CB 2.222 44.604 42.059 0.538 0.000 1.310 130 L HN 0.857 nan 8.230 nan 0.000 0.409 131 W N 2.607 123.998 121.300 0.151 0.000 2.240 131 W HA 0.358 4.999 4.660 -0.030 0.000 0.576 131 W C 0.636 177.215 176.519 0.099 0.000 1.811 131 W CA -0.261 57.118 57.345 0.057 0.000 1.962 131 W CB 0.436 29.832 29.460 -0.106 0.000 2.620 131 W HN 0.343 nan 8.180 nan 0.000 0.753 132 F N 0.936 120.579 119.950 -0.512 0.000 2.668 132 F HA 0.314 4.857 4.527 0.027 0.000 0.297 132 F C 0.170 175.785 175.800 -0.308 0.000 1.124 132 F CA -0.533 57.188 58.000 -0.465 0.000 1.353 132 F CB -0.533 38.066 39.000 -0.668 0.000 0.992 132 F HN 0.062 nan 8.300 nan 0.000 0.524 133 D N 2.216 122.552 120.400 -0.107 0.000 2.957 133 D HA 0.238 4.884 4.640 0.011 0.000 0.352 133 D C -2.726 173.664 176.300 0.151 0.000 1.352 133 D CA -2.121 51.910 54.000 0.052 0.000 0.831 133 D CB 0.462 41.315 40.800 0.089 0.000 1.147 133 D HN 0.062 nan 8.370 nan 0.000 0.467 134 P HA 0.200 nan 4.420 nan 0.000 0.271 134 P C -2.518 174.828 177.300 0.078 0.000 1.216 134 P CA -0.951 62.263 63.100 0.190 0.000 0.771 134 P CB 0.838 32.651 31.700 0.187 0.000 0.864 135 P HA 0.177 nan 4.420 nan 0.000 0.279 135 P C 1.286 178.569 177.300 -0.028 0.000 1.282 135 P CA -0.472 62.666 63.100 0.063 0.000 0.788 135 P CB 1.121 32.902 31.700 0.135 0.000 1.139 136 L N -0.022 121.180 121.223 -0.036 0.000 2.081 136 L HA -0.204 4.143 4.340 0.011 0.000 0.212 136 L C 2.517 179.333 176.870 -0.091 0.000 1.080 136 L CA 1.882 56.676 54.840 -0.077 0.000 0.754 136 L CB -0.817 41.216 42.059 -0.044 0.000 0.893 136 L HN 0.382 nan 8.230 nan 0.000 0.433 137 S N -1.166 114.501 115.700 -0.055 0.000 2.447 137 S HA -0.064 4.413 4.470 0.011 0.000 0.233 137 S C 1.876 176.403 174.600 -0.121 0.000 1.006 137 S CA 0.883 59.039 58.200 -0.074 0.000 0.957 137 S CB 0.023 63.191 63.200 -0.053 0.000 0.773 137 S HN 0.278 nan 8.310 nan 0.000 0.507 138 M N 1.003 120.528 119.600 -0.124 0.000 2.299 138 M HA 0.159 4.645 4.480 0.011 0.000 0.264 138 M C 2.032 178.176 176.300 -0.259 0.000 1.095 138 M CA 1.048 56.278 55.300 -0.117 0.000 1.165 138 M CB -1.088 31.509 32.600 -0.006 0.000 1.349 138 M HN 0.189 nan 8.290 nan 0.000 0.446 139 R N 0.456 120.620 120.500 -0.559 0.000 2.139 139 R HA -0.089 4.257 4.340 0.011 0.000 0.243 139 R C 1.766 177.730 176.300 -0.560 0.000 1.145 139 R CA 1.055 56.499 56.100 -1.093 0.000 0.976 139 R CB -0.503 29.439 30.300 -0.596 0.000 0.866 139 R HN 0.369 nan 8.270 nan 0.000 0.449 140 L N 0.702 121.785 121.223 -0.234 0.000 2.612 140 L HA 0.086 4.432 4.340 0.011 0.000 0.230 140 L C 0.476 177.350 176.870 0.007 0.000 1.140 140 L CA -0.027 54.764 54.840 -0.082 0.000 0.896 140 L CB -0.049 41.969 42.059 -0.068 0.000 1.065 140 L HN -0.021 nan 8.230 nan 0.000 0.447 141 R N 0.564 121.112 120.500 0.079 0.000 2.500 141 R HA 0.326 4.672 4.340 0.011 0.000 0.277 141 R C 0.360 176.748 176.300 0.146 0.000 1.026 141 R CA -0.162 55.999 56.100 0.101 0.000 1.058 141 R CB 1.601 31.951 30.300 0.082 0.000 1.078 141 R HN 0.063 nan 8.270 nan 0.000 0.509 142 S N -0.336 115.403 115.700 0.065 0.000 2.632 142 S HA 0.049 4.525 4.470 0.011 0.000 0.267 142 S C 1.344 175.949 174.600 0.009 0.000 1.276 142 S CA -0.714 57.512 58.200 0.043 0.000 0.998 142 S CB 1.334 64.546 63.200 0.020 0.000 0.953 142 S HN 0.406 nan 8.310 nan 0.000 0.547 143 V N 1.478 121.387 119.914 -0.009 0.000 2.324 143 V HA -0.221 3.906 4.120 0.011 0.000 0.250 143 V C 2.339 178.403 176.094 -0.050 0.000 1.060 143 V CA 2.725 65.000 62.300 -0.042 0.000 1.042 143 V CB -1.164 30.645 31.823 -0.023 0.000 0.650 143 V HN 0.982 nan 8.190 nan 0.000 0.450 144 E N 0.028 120.213 120.200 -0.026 0.000 2.051 144 E HA -0.226 4.130 4.350 0.011 0.000 0.192 144 E C 2.163 178.742 176.600 -0.035 0.000 0.991 144 E CA 1.914 58.300 56.400 -0.023 0.000 0.799 144 E CB -0.254 29.443 29.700 -0.006 0.000 0.748 144 E HN 0.750 nan 8.360 nan 0.000 0.449 145 E N 0.247 120.428 120.200 -0.031 0.000 2.031 145 E HA -0.169 4.187 4.350 0.011 0.000 0.193 145 E C 2.129 178.686 176.600 -0.072 0.000 0.994 145 E CA 0.940 57.321 56.400 -0.031 0.000 0.800 145 E CB -0.169 29.518 29.700 -0.021 0.000 0.752 145 E HN 0.200 nan 8.360 nan 0.000 0.447 146 L N 0.754 121.894 121.223 -0.138 0.000 2.079 146 L HA -0.212 4.134 4.340 0.011 0.000 0.210 146 L C 2.554 179.088 176.870 -0.560 0.000 1.081 146 L CA 1.278 55.906 54.840 -0.354 0.000 0.752 146 L CB -0.740 41.082 42.059 -0.395 0.000 0.896 146 L HN 0.216 nan 8.230 nan 0.000 0.433 147 T N -1.277 113.099 114.554 -0.298 0.000 2.746 147 T HA -0.192 4.164 4.350 0.011 0.000 0.267 147 T C 1.926 176.573 174.700 -0.088 0.000 1.039 147 T CA 1.040 63.034 62.100 -0.178 0.000 1.142 147 T CB -0.142 68.694 68.868 -0.054 0.000 0.866 147 T HN 0.294 nan 8.240 nan 0.000 0.444 148 Q N 0.182 119.958 119.800 -0.040 0.000 2.124 148 Q HA -0.021 4.325 4.340 0.011 0.000 0.202 148 Q C 2.068 178.119 176.000 0.086 0.000 0.977 148 Q CA 1.062 56.886 55.803 0.036 0.000 0.850 148 Q CB -0.670 28.099 28.738 0.051 0.000 0.901 148 Q HN 0.557 nan 8.270 nan 0.000 0.429 149 F N 0.981 120.871 119.950 -0.099 0.000 2.075 149 F HA -0.214 4.326 4.527 0.021 0.000 0.297 149 F C 1.802 177.688 175.800 0.143 0.000 1.113 149 F CA 1.068 59.051 58.000 -0.029 0.000 1.218 149 F CB -0.400 38.533 39.000 -0.111 0.000 0.984 149 F HN -0.073 nan 8.300 nan 0.000 0.472 150 F N 0.581 120.418 119.950 -0.187 0.000 2.134 150 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 150 F C 2.400 178.064 175.800 -0.226 0.000 1.097 150 F CA 0.889 58.720 58.000 -0.282 0.000 1.264 150 F CB -1.662 37.280 39.000 -0.097 0.000 1.001 150 F HN 0.028 nan 8.300 nan 0.000 0.479 151 L N -0.477 120.777 121.223 0.052 0.000 2.046 151 L HA -0.200 4.146 4.340 0.011 0.000 0.208 151 L C 2.737 179.547 176.870 -0.100 0.000 1.077 151 L CA 1.258 56.075 54.840 -0.040 0.000 0.747 151 L CB -0.607 41.440 42.059 -0.019 0.000 0.896 151 L HN 0.065 nan 8.230 nan 0.000 0.432 152 R N 0.648 121.149 120.500 0.002 0.000 2.094 152 R HA -0.212 4.135 4.340 0.011 0.000 0.239 152 R C 2.066 178.356 176.300 -0.016 0.000 1.137 152 R CA 1.970 58.137 56.100 0.111 0.000 0.943 152 R CB -0.183 30.202 30.300 0.142 0.000 0.850 152 R HN 0.440 nan 8.270 nan 0.000 0.433 153 E N -0.114 120.001 120.200 -0.142 0.000 2.150 153 E HA -0.165 4.192 4.350 0.011 0.000 0.193 153 E C 2.073 178.600 176.600 -0.122 0.000 0.985 153 E CA 1.214 57.526 56.400 -0.148 0.000 0.814 153 E CB -0.022 29.513 29.700 -0.275 0.000 0.752 153 E HN 0.476 nan 8.360 nan 0.000 0.466 154 I N 0.714 121.196 120.570 -0.146 0.000 2.400 154 I HA -0.213 3.963 4.170 0.011 0.000 0.248 154 I C 2.284 178.287 176.117 -0.190 0.000 1.109 154 I CA 0.991 62.200 61.300 -0.151 0.000 1.425 154 I CB 0.046 37.960 38.000 -0.143 0.000 1.094 154 I HN 0.008 nan 8.210 nan 0.000 0.425 155 Q N -0.931 118.680 119.800 -0.315 0.000 2.324 155 Q HA 0.003 4.349 4.340 0.011 0.000 0.207 155 Q C 1.424 177.151 176.000 -0.456 0.000 0.928 155 Q CA 1.019 56.524 55.803 -0.498 0.000 0.890 155 Q CB 0.262 28.488 28.738 -0.854 0.000 1.001 155 Q HN 0.454 nan 8.270 nan 0.000 0.517 156 Y N -0.518 119.770 120.300 -0.019 0.000 2.607 156 Y HA 0.444 4.998 4.550 0.008 0.000 0.276 156 Y C 0.988 176.883 175.900 -0.007 0.000 1.117 156 Y CA 0.400 58.495 58.100 -0.009 0.000 1.273 156 Y CB 0.977 39.437 38.460 -0.001 0.000 1.282 156 Y HN 0.061 nan 8.280 nan 0.000 0.514 157 G N 0.045 108.912 108.800 0.112 0.000 2.317 157 G HA2 0.132 4.098 3.960 0.011 0.000 0.445 157 G HA3 0.132 4.098 3.960 0.011 0.000 0.445 157 G C -1.495 173.442 174.900 0.062 0.000 1.486 157 G CA -1.166 43.972 45.100 0.064 0.000 0.991 157 G HN 0.005 nan 8.290 nan 0.000 0.660 158 I N 1.886 122.484 120.570 0.047 0.000 2.441 158 I HA 0.345 4.522 4.170 0.011 0.000 0.287 158 I C 1.188 177.362 176.117 0.095 0.000 1.049 158 I CA 0.249 61.589 61.300 0.067 0.000 1.381 158 I CB 0.976 39.012 38.000 0.059 0.000 1.409 158 I HN 0.976 nan 8.210 nan 0.000 0.523 159 E N 3.377 123.656 120.200 0.131 0.000 3.304 159 E HA -0.330 4.026 4.350 0.011 0.000 0.365 159 E C 0.073 176.731 176.600 0.096 0.000 1.512 159 E CA 1.929 58.406 56.400 0.128 0.000 1.642 159 E CB -0.470 29.306 29.700 0.126 0.000 1.738 159 E HN 0.941 nan 8.360 nan 0.000 0.483 160 D N 0.011 120.458 120.400 0.078 0.000 2.501 160 D HA 0.056 4.703 4.640 0.011 0.000 0.226 160 D C 0.952 177.283 176.300 0.052 0.000 1.198 160 D CA 0.896 54.932 54.000 0.061 0.000 0.830 160 D CB -0.100 40.731 40.800 0.051 0.000 1.014 160 D HN 0.404 nan 8.370 nan 0.000 0.496 161 T N -4.410 110.177 114.554 0.056 0.000 3.057 161 T HA 0.303 4.660 4.350 0.011 0.000 0.254 161 T C 1.852 176.576 174.700 0.041 0.000 1.094 161 T CA 0.620 62.747 62.100 0.045 0.000 1.088 161 T CB -0.118 68.777 68.868 0.045 0.000 0.934 161 T HN 0.312 nan 8.240 nan 0.000 0.497 162 G N 1.574 110.403 108.800 0.048 0.000 2.184 162 G HA2 -0.232 3.734 3.960 0.011 0.000 0.264 162 G HA3 -0.232 3.734 3.960 0.011 0.000 0.264 162 G C 0.074 174.994 174.900 0.033 0.000 0.975 162 G CA 0.226 45.354 45.100 0.046 0.000 0.642 162 G HN 0.670 nan 8.290 nan 0.000 0.536 163 I N 1.336 121.924 120.570 0.029 0.000 2.379 163 I HA 0.293 4.469 4.170 0.011 0.000 0.290 163 I C 0.977 177.096 176.117 0.004 0.000 1.063 163 I CA -0.340 60.969 61.300 0.016 0.000 1.351 163 I CB 0.632 38.643 38.000 0.020 0.000 1.410 163 I HN 0.046 nan 8.210 nan 0.000 0.505 164 R N 5.042 125.534 120.500 -0.014 0.000 2.312 164 R HA 0.608 4.955 4.340 0.011 0.000 0.311 164 R C -0.059 176.208 176.300 -0.055 0.000 1.004 164 R CA -0.604 55.472 56.100 -0.039 0.000 0.902 164 R CB 1.483 31.751 30.300 -0.053 0.000 1.073 164 R HN 0.723 nan 8.270 nan 0.000 0.457 165 A N 1.470 124.247 122.820 -0.073 0.000 2.425 165 A HA 0.330 4.657 4.320 0.011 0.000 0.242 165 A C 1.041 178.564 177.584 -0.103 0.000 1.077 165 A CA 0.178 52.163 52.037 -0.087 0.000 0.781 165 A CB 0.344 19.277 19.000 -0.112 0.000 1.020 165 A HN 0.932 nan 8.150 nan 0.000 0.494 166 G N -0.041 108.696 108.800 -0.106 0.000 3.377 166 G HA2 0.465 4.431 3.960 0.011 0.000 0.257 166 G HA3 0.465 4.431 3.960 0.011 0.000 0.257 166 G C -0.043 174.762 174.900 -0.158 0.000 1.038 166 G CA 0.431 45.457 45.100 -0.123 0.000 0.809 166 G HN 0.766 nan 8.290 nan 0.000 0.526 167 I N -0.502 119.974 120.570 -0.157 0.000 2.947 167 I HA 0.518 4.695 4.170 0.011 0.000 0.301 167 I C -1.561 174.451 176.117 -0.174 0.000 1.453 167 I CA -1.082 60.111 61.300 -0.179 0.000 0.984 167 I CB 2.266 40.185 38.000 -0.134 0.000 1.333 167 I HN -0.098 nan 8.210 nan 0.000 0.475 171 A N 0.509 123.500 122.820 0.284 0.000 2.594 171 A HA 1.015 5.342 4.320 0.011 0.000 0.296 171 A C -0.468 177.234 177.584 0.196 0.000 1.061 171 A CA 0.026 52.247 52.037 0.306 0.000 0.689 171 A CB 1.616 20.811 19.000 0.324 0.000 1.280 171 A HN 2.606 nan 8.150 nan 0.000 0.406 172 T N -1.457 113.211 114.554 0.190 0.000 2.906 172 T HA 0.803 5.159 4.350 0.011 0.000 0.295 172 T C -0.314 174.431 174.700 0.074 0.000 1.075 172 T CA -0.031 62.118 62.100 0.083 0.000 1.005 172 T CB 1.737 70.627 68.868 0.037 0.000 1.136 172 T HN 1.724 nan 8.240 nan 0.000 0.498 173 T N -1.162 113.351 114.554 -0.068 0.000 3.317 173 T HA 0.677 5.034 4.350 0.011 0.000 0.361 173 T C 0.745 175.389 174.700 -0.093 0.000 1.499 173 T CA 0.059 62.089 62.100 -0.118 0.000 1.529 173 T CB -0.209 68.423 68.868 -0.394 0.000 0.997 173 T HN 2.036 nan 8.240 nan 0.000 0.624 174 G N 2.068 110.838 108.800 -0.051 0.000 2.545 174 G HA2 -0.111 3.856 3.960 0.011 0.000 0.216 174 G HA3 -0.111 3.856 3.960 0.011 0.000 0.216 174 G C -0.651 174.222 174.900 -0.045 0.000 1.314 174 G CA -0.983 44.084 45.100 -0.055 0.000 0.906 174 G HN 0.709 nan 8.290 nan 0.000 0.563 175 K N 1.066 121.439 120.400 -0.045 0.000 2.511 175 K HA 0.410 4.736 4.320 0.011 0.000 0.280 175 K C 1.135 177.715 176.600 -0.032 0.000 1.008 175 K CA 0.598 56.862 56.287 -0.038 0.000 1.050 175 K CB 0.297 32.777 32.500 -0.034 0.000 0.889 175 K HN 1.394 nan 8.250 nan 0.000 0.484 176 A N 3.733 126.534 122.820 -0.032 0.000 2.540 176 A HA 0.034 4.360 4.320 0.011 0.000 0.239 176 A C 0.730 178.311 177.584 -0.004 0.000 1.061 176 A CA 0.294 52.318 52.037 -0.021 0.000 0.758 176 A CB -0.224 18.752 19.000 -0.040 0.000 0.991 176 A HN 0.797 nan 8.150 nan 0.000 0.502 177 T N 0.966 115.532 114.554 0.020 0.000 2.766 177 T HA 0.349 4.705 4.350 0.011 0.000 0.295 177 T C -1.746 172.988 174.700 0.057 0.000 1.024 177 T CA -0.980 61.147 62.100 0.044 0.000 1.018 177 T CB 0.372 69.289 68.868 0.080 0.000 1.002 177 T HN 0.342 nan 8.240 nan 0.000 0.532 178 P HA -0.051 nan 4.420 nan 0.000 0.215 178 P C 1.221 178.584 177.300 0.105 0.000 1.153 178 P CA 0.731 63.874 63.100 0.070 0.000 0.853 178 P CB -0.146 31.600 31.700 0.077 0.000 0.788 179 F N 0.489 120.452 119.950 0.022 0.000 2.171 179 F HA -0.170 4.367 4.527 0.017 0.000 0.300 179 F C 2.142 177.976 175.800 0.056 0.000 1.090 179 F CA 1.586 59.608 58.000 0.038 0.000 1.293 179 F CB -0.832 38.194 39.000 0.043 0.000 1.013 179 F HN -0.100 nan 8.300 nan 0.000 0.486 180 Q N 0.043 119.843 119.800 -0.001 0.000 2.124 180 Q HA -0.205 4.142 4.340 0.011 0.000 0.202 180 Q C 2.112 178.046 176.000 -0.109 0.000 0.977 180 Q CA 1.891 57.654 55.803 -0.066 0.000 0.850 180 Q CB -0.246 28.513 28.738 0.035 0.000 0.901 180 Q HN 0.553 nan 8.270 nan 0.000 0.429 181 E N 0.471 120.623 120.200 -0.080 0.000 2.085 181 E HA -0.192 4.165 4.350 0.011 0.000 0.194 181 E C 2.031 178.572 176.600 -0.098 0.000 0.994 181 E CA 0.940 57.290 56.400 -0.083 0.000 0.801 181 E CB -0.136 29.534 29.700 -0.051 0.000 0.743 181 E HN 0.363 nan 8.360 nan 0.000 0.453 182 L N 0.618 121.753 121.223 -0.146 0.000 2.046 182 L HA -0.178 4.168 4.340 0.011 0.000 0.208 182 L C 2.529 179.290 176.870 -0.181 0.000 1.077 182 L CA 0.761 55.503 54.840 -0.163 0.000 0.747 182 L CB -0.620 41.323 42.059 -0.194 0.000 0.896 182 L HN 0.051 nan 8.230 nan 0.000 0.432 183 V N -0.057 119.680 119.914 -0.295 0.000 2.295 183 V HA -0.277 3.849 4.120 0.011 0.000 0.246 183 V C 2.457 178.639 176.094 0.146 0.000 1.049 183 V CA 1.538 63.789 62.300 -0.082 0.000 1.024 183 V CB -0.382 31.376 31.823 -0.107 0.000 0.648 183 V HN 0.239 nan 8.190 nan 0.000 0.447 184 L N -0.253 121.018 121.223 0.080 0.000 2.046 184 L HA -0.162 4.185 4.340 0.011 0.000 0.208 184 L C 2.390 179.406 176.870 0.244 0.000 1.077 184 L CA 1.870 56.818 54.840 0.180 0.000 0.747 184 L CB -0.806 41.176 42.059 -0.128 0.000 0.896 184 L HN 0.275 nan 8.230 nan 0.000 0.432 185 K N -0.853 119.612 120.400 0.109 0.000 2.057 185 K HA -0.109 4.217 4.320 0.011 0.000 0.207 185 K C 2.143 178.826 176.600 0.138 0.000 1.049 185 K CA 1.352 57.708 56.287 0.115 0.000 0.931 185 K CB -0.363 32.162 32.500 0.042 0.000 0.714 185 K HN 0.319 nan 8.250 nan 0.000 0.440 186 A N 1.467 124.360 122.820 0.122 0.000 1.969 186 A HA -0.045 4.282 4.320 0.011 0.000 0.218 186 A C 2.352 180.121 177.584 0.308 0.000 1.169 186 A CA 1.605 53.713 52.037 0.119 0.000 0.635 186 A CB -0.550 18.409 19.000 -0.069 0.000 0.810 186 A HN 0.319 nan 8.150 nan 0.000 0.445 187 A N 0.024 123.098 122.820 0.425 0.000 1.902 187 A HA 0.176 4.503 4.320 0.011 0.000 0.217 187 A C 2.497 180.191 177.584 0.185 0.000 1.181 187 A CA 1.965 54.206 52.037 0.340 0.000 0.623 187 A CB -1.000 18.156 19.000 0.260 0.000 0.818 187 A HN 1.017 nan 8.150 nan 0.000 0.443 188 A N -0.049 122.905 122.820 0.222 0.000 1.908 188 A HA -0.187 4.139 4.320 0.011 0.000 0.218 188 A C 2.250 179.887 177.584 0.088 0.000 1.181 188 A CA 1.601 53.723 52.037 0.143 0.000 0.627 188 A CB -0.470 18.687 19.000 0.261 0.000 0.818 188 A HN 0.569 nan 8.150 nan 0.000 0.445 189 R N -0.615 119.947 120.500 0.104 0.000 2.075 189 R HA -0.035 4.312 4.340 0.011 0.000 0.232 189 R C 2.465 178.797 176.300 0.054 0.000 1.126 189 R CA 1.161 57.300 56.100 0.066 0.000 0.963 189 R CB -0.443 29.891 30.300 0.057 0.000 0.858 189 R HN 0.507 nan 8.270 nan 0.000 0.435 190 A N 0.362 123.237 122.820 0.092 0.000 1.930 190 A HA -0.150 4.176 4.320 0.011 0.000 0.217 190 A C 2.197 179.783 177.584 0.003 0.000 1.175 190 A CA 1.649 53.727 52.037 0.069 0.000 0.627 190 A CB -0.513 18.585 19.000 0.165 0.000 0.815 190 A HN 0.280 nan 8.150 nan 0.000 0.443 191 S N -0.432 115.260 115.700 -0.013 0.000 2.356 191 S HA -0.101 4.376 4.470 0.011 0.000 0.223 191 S C 1.928 176.491 174.600 -0.063 0.000 1.032 191 S CA 1.435 59.593 58.200 -0.070 0.000 1.005 191 S CB -0.478 62.659 63.200 -0.107 0.000 0.867 191 S HN 0.491 nan 8.310 nan 0.000 0.449 192 L N 0.904 122.106 121.223 -0.035 0.000 2.083 192 L HA -0.089 4.258 4.340 0.011 0.000 0.209 192 L C 2.806 179.657 176.870 -0.031 0.000 1.083 192 L CA 1.321 56.144 54.840 -0.029 0.000 0.752 192 L CB -0.529 41.526 42.059 -0.007 0.000 0.899 192 L HN 0.412 nan 8.230 nan 0.000 0.433 193 A N -0.771 122.033 122.820 -0.026 0.000 2.016 193 A HA -0.127 4.200 4.320 0.011 0.000 0.217 193 A C 2.285 179.838 177.584 -0.051 0.000 1.162 193 A CA 1.821 53.840 52.037 -0.031 0.000 0.662 193 A CB -0.486 18.501 19.000 -0.022 0.000 0.812 193 A HN 0.500 nan 8.150 nan 0.000 0.450 194 T N -6.444 108.071 114.554 -0.066 0.000 2.969 194 T HA 0.428 4.784 4.350 0.011 0.000 0.250 194 T C 1.472 176.115 174.700 -0.095 0.000 1.021 194 T CA 1.132 63.180 62.100 -0.086 0.000 1.003 194 T CB 0.403 69.209 68.868 -0.102 0.000 1.040 194 T HN 1.626 nan 8.240 nan 0.000 0.492 195 G N 0.987 109.728 108.800 -0.097 0.000 2.199 195 G HA2 -0.229 3.738 3.960 0.011 0.000 0.254 195 G HA3 -0.229 3.738 3.960 0.011 0.000 0.254 195 G C 0.121 174.928 174.900 -0.156 0.000 0.982 195 G CA 0.013 45.045 45.100 -0.113 0.000 0.632 195 G HN 0.718 nan 8.290 nan 0.000 0.529 196 V N 3.792 123.608 119.914 -0.164 0.000 2.637 196 V HA 0.408 4.535 4.120 0.011 0.000 0.296 196 V C -0.818 175.115 176.094 -0.270 0.000 1.046 196 V CA -0.749 61.424 62.300 -0.212 0.000 1.066 196 V CB 1.399 33.116 31.823 -0.176 0.000 0.968 196 V HN 0.282 nan 8.190 nan 0.000 0.483 197 P HA 0.261 nan 4.420 nan 0.000 0.276 197 P C -1.003 176.095 177.300 -0.336 0.000 1.261 197 P CA -0.184 62.600 63.100 -0.527 0.000 0.800 197 P CB 1.056 31.973 31.700 -1.305 0.000 1.066 198 V N 0.050 119.832 119.914 -0.220 0.000 2.581 198 V HA 0.575 4.702 4.120 0.011 0.000 0.303 198 V C 0.418 176.559 176.094 0.079 0.000 1.041 198 V CA -0.213 62.008 62.300 -0.131 0.000 0.907 198 V CB 1.632 33.265 31.823 -0.315 0.000 0.994 198 V HN 0.669 nan 8.190 nan 0.000 0.442 199 T N 2.345 116.963 114.554 0.107 0.000 2.912 199 T HA 0.678 5.035 4.350 0.011 0.000 0.299 199 T C -0.508 174.285 174.700 0.154 0.000 1.052 199 T CA -0.188 62.019 62.100 0.177 0.000 0.996 199 T CB 1.627 70.622 68.868 0.212 0.000 1.070 199 T HN 1.050 nan 8.240 nan 0.000 0.465 200 T N 1.087 115.730 114.554 0.149 0.000 2.887 200 T HA 0.559 4.915 4.350 0.011 0.000 0.288 200 T C -0.613 174.149 174.700 0.103 0.000 1.021 200 T CA -0.723 61.488 62.100 0.185 0.000 1.000 200 T CB 1.201 70.204 68.868 0.224 0.000 1.034 200 T HN 0.754 nan 8.240 nan 0.000 0.467 201 H N 1.417 120.561 119.070 0.124 0.000 2.502 201 H HA 0.589 5.156 4.556 0.019 0.000 0.327 201 H C 0.188 175.598 175.328 0.137 0.000 1.099 201 H CA -0.024 56.091 56.048 0.112 0.000 1.323 201 H CB 0.899 30.949 29.762 0.480 0.000 1.450 201 H HN 1.010 nan 8.280 nan 0.000 0.502 202 T N 1.802 116.278 114.554 -0.130 0.000 2.906 202 T HA 0.634 4.991 4.350 0.011 0.000 0.295 202 T C -0.378 174.290 174.700 -0.054 0.000 1.075 202 T CA -0.838 61.273 62.100 0.018 0.000 1.005 202 T CB 1.493 70.375 68.868 0.023 0.000 1.136 202 T HN 0.751 nan 8.240 nan 0.000 0.498 203 A N 1.286 124.126 122.820 0.034 0.000 2.666 203 A HA 0.671 4.998 4.320 0.011 0.000 0.312 203 A C 1.638 179.194 177.584 -0.047 0.000 1.471 203 A CA -0.185 51.849 52.037 -0.004 0.000 1.134 203 A CB -0.894 18.098 19.000 -0.013 0.000 1.129 203 A HN 1.331 nan 8.150 nan 0.000 0.539 204 A N 2.194 124.992 122.820 -0.038 0.000 1.978 204 A HA -0.118 4.209 4.320 0.011 0.000 0.220 204 A C 2.405 179.865 177.584 -0.207 0.000 1.170 204 A CA 2.127 54.123 52.037 -0.069 0.000 0.636 204 A CB -0.719 18.298 19.000 0.029 0.000 0.810 204 A HN 1.508 nan 8.150 nan 0.000 0.448 205 S N -0.623 115.000 115.700 -0.129 0.000 2.469 205 S HA -0.173 4.303 4.470 0.011 0.000 0.238 205 S C 1.381 175.876 174.600 -0.174 0.000 0.998 205 S CA 1.341 59.460 58.200 -0.135 0.000 0.957 205 S CB -0.353 62.803 63.200 -0.073 0.000 0.764 205 S HN 0.735 nan 8.310 nan 0.000 0.514 206 Q N 0.198 119.889 119.800 -0.182 0.000 2.179 206 Q HA 0.353 4.700 4.340 0.011 0.000 0.213 206 Q C -0.374 175.480 176.000 -0.245 0.000 0.833 206 Q CA -0.409 55.291 55.803 -0.172 0.000 0.990 206 Q CB 0.256 28.930 28.738 -0.106 0.000 1.132 206 Q HN 0.474 nan 8.270 nan 0.000 0.493 207 R N 0.749 120.976 120.500 -0.456 0.000 3.516 207 R HA -0.211 4.136 4.340 0.011 0.000 0.271 207 R C -0.261 175.948 176.300 -0.152 0.000 1.098 207 R CA 0.525 56.208 56.100 -0.694 0.000 0.732 207 R CB -1.604 28.340 30.300 -0.594 0.000 1.152 207 R HN 0.303 nan 8.270 nan 0.000 0.455 208 D N -0.068 120.288 120.400 -0.074 0.000 2.220 208 D HA -0.167 4.480 4.640 0.011 0.000 0.198 208 D C 2.038 178.369 176.300 0.051 0.000 1.001 208 D CA 1.857 55.858 54.000 0.001 0.000 0.875 208 D CB -0.343 40.468 40.800 0.018 0.000 0.921 208 D HN 0.640 nan 8.370 nan 0.000 0.454 209 G N 0.366 109.273 108.800 0.178 0.000 2.450 209 G HA2 -0.295 3.672 3.960 0.011 0.000 0.220 209 G HA3 -0.295 3.672 3.960 0.011 0.000 0.220 209 G C 1.536 176.411 174.900 -0.042 0.000 1.130 209 G CA 0.742 45.883 45.100 0.068 0.000 0.760 209 G HN 0.316 nan 8.290 nan 0.000 0.557 210 E N -0.423 119.824 120.200 0.078 0.000 2.028 210 E HA -0.149 4.207 4.350 0.011 0.000 0.191 210 E C 2.453 179.023 176.600 -0.050 0.000 0.988 210 E CA 1.089 57.491 56.400 0.003 0.000 0.799 210 E CB -0.164 29.578 29.700 0.070 0.000 0.755 210 E HN 0.575 nan 8.360 nan 0.000 0.447 211 Q N 0.691 120.462 119.800 -0.049 0.000 2.084 211 Q HA -0.241 4.105 4.340 0.011 0.000 0.202 211 Q C 2.140 178.044 176.000 -0.160 0.000 0.978 211 Q CA 1.431 57.184 55.803 -0.083 0.000 0.844 211 Q CB 0.097 28.792 28.738 -0.072 0.000 0.898 211 Q HN 0.312 nan 8.270 nan 0.000 0.426 212 Q N -0.090 119.596 119.800 -0.190 0.000 2.077 212 Q HA -0.210 4.136 4.340 0.011 0.000 0.206 212 Q C 2.134 177.874 176.000 -0.434 0.000 0.989 212 Q CA 1.601 57.171 55.803 -0.388 0.000 0.853 212 Q CB -0.306 28.304 28.738 -0.213 0.000 0.907 212 Q HN 0.489 nan 8.270 nan 0.000 0.418 213 A N 1.209 123.914 122.820 -0.191 0.000 1.908 213 A HA -0.175 4.151 4.320 0.011 0.000 0.218 213 A C 2.342 179.964 177.584 0.063 0.000 1.181 213 A CA 1.729 53.747 52.037 -0.031 0.000 0.627 213 A CB -0.912 17.878 19.000 -0.350 0.000 0.818 213 A HN 0.424 nan 8.150 nan 0.000 0.445 214 A N -0.113 122.690 122.820 -0.028 0.000 1.883 214 A HA -0.129 4.197 4.320 0.011 0.000 0.217 214 A C 2.138 179.713 177.584 -0.015 0.000 1.186 214 A CA 1.675 53.712 52.037 -0.000 0.000 0.624 214 A CB -0.640 18.346 19.000 -0.024 0.000 0.822 214 A HN 0.501 nan 8.150 nan 0.000 0.444 215 I N -1.648 118.846 120.570 -0.125 0.000 2.179 215 I HA -0.239 3.937 4.170 0.011 0.000 0.242 215 I C 2.249 178.347 176.117 -0.031 0.000 1.088 215 I CA 1.290 62.506 61.300 -0.141 0.000 1.357 215 I CB -0.391 37.449 38.000 -0.267 0.000 1.051 215 I HN 0.291 nan 8.210 nan 0.000 0.409 216 F N 1.183 121.178 119.950 0.076 0.000 2.126 216 F HA -0.207 4.325 4.527 0.008 0.000 0.299 216 F C 2.515 178.368 175.800 0.088 0.000 1.096 216 F CA 1.339 59.397 58.000 0.095 0.000 1.255 216 F CB -0.983 38.109 39.000 0.153 0.000 0.997 216 F HN 0.136 nan 8.300 nan 0.000 0.479 217 E N -0.340 120.028 120.200 0.280 0.000 2.268 217 E HA -0.138 4.219 4.350 0.011 0.000 0.195 217 E C 2.218 178.887 176.600 0.115 0.000 0.995 217 E CA 1.175 57.684 56.400 0.182 0.000 0.836 217 E CB -0.283 29.520 29.700 0.171 0.000 0.763 217 E HN 0.397 nan 8.360 nan 0.000 0.491 218 S N 0.749 116.506 115.700 0.096 0.000 2.474 218 S HA -0.077 4.400 4.470 0.011 0.000 0.235 218 S C 1.492 176.133 174.600 0.068 0.000 0.997 218 S CA 0.672 58.910 58.200 0.062 0.000 0.949 218 S CB 0.112 63.334 63.200 0.037 0.000 0.766 218 S HN 0.101 nan 8.310 nan 0.000 0.517 219 E N 0.576 120.835 120.200 0.098 0.000 2.476 219 E HA 0.247 4.603 4.350 0.011 0.000 0.196 219 E C 1.161 177.807 176.600 0.077 0.000 1.029 219 E CA 0.413 56.867 56.400 0.090 0.000 0.896 219 E CB 0.280 30.053 29.700 0.122 0.000 1.012 219 E HN 0.669 nan 8.360 nan 0.000 0.475 220 G N 2.029 110.875 108.800 0.076 0.000 2.160 220 G HA2 -0.289 3.677 3.960 0.011 0.000 0.251 220 G HA3 -0.289 3.677 3.960 0.011 0.000 0.251 220 G C 0.074 175.001 174.900 0.045 0.000 1.008 220 G CA 0.488 45.620 45.100 0.053 0.000 0.724 220 G HN 0.252 nan 8.290 nan 0.000 0.514 221 L N 1.569 122.835 121.223 0.072 0.000 2.349 221 L HA 0.711 5.057 4.340 0.011 0.000 0.275 221 L C 0.905 177.775 176.870 -0.001 0.000 1.115 221 L CA 0.181 55.039 54.840 0.031 0.000 0.820 221 L CB 1.451 43.534 42.059 0.040 0.000 1.135 221 L HN 0.411 nan 8.230 nan 0.000 0.445 222 S N 5.638 121.306 115.700 -0.053 0.000 2.528 222 S HA 0.354 4.830 4.470 0.011 0.000 0.277 222 S C -1.644 172.847 174.600 -0.182 0.000 1.297 222 S CA -0.965 57.177 58.200 -0.098 0.000 1.052 222 S CB 0.839 63.987 63.200 -0.088 0.000 0.917 222 S HN 0.650 nan 8.310 nan 0.000 0.492 223 P HA -0.112 nan 4.420 nan 0.000 0.218 223 P C 1.346 178.368 177.300 -0.463 0.000 1.146 223 P CA 1.207 63.823 63.100 -0.806 0.000 0.813 223 P CB -0.071 30.910 31.700 -1.199 0.000 0.778 224 S N -1.796 113.760 115.700 -0.240 0.000 2.603 224 S HA 0.010 4.486 4.470 0.011 0.000 0.229 224 S C 1.644 176.246 174.600 0.004 0.000 0.972 224 S CA 0.366 58.512 58.200 -0.089 0.000 0.935 224 S CB -0.593 62.570 63.200 -0.063 0.000 0.769 224 S HN 0.003 nan 8.310 nan 0.000 0.536 225 R N 0.680 121.149 120.500 -0.051 0.000 2.334 225 R HA 0.383 4.730 4.340 0.011 0.000 0.216 225 R C -0.491 175.830 176.300 0.036 0.000 0.905 225 R CA 0.092 56.159 56.100 -0.056 0.000 1.064 225 R CB 0.298 30.516 30.300 -0.136 0.000 1.046 225 R HN 0.354 nan 8.270 nan 0.000 0.508 226 V N 0.401 120.391 119.914 0.127 0.000 2.588 226 V HA 0.253 4.379 4.120 0.011 0.000 0.304 226 V C -0.464 175.772 176.094 0.237 0.000 1.042 226 V CA -1.200 61.193 62.300 0.154 0.000 0.877 226 V CB 2.475 34.362 31.823 0.107 0.000 0.996 226 V HN 0.095 nan 8.190 nan 0.000 0.425 227 C N 6.975 126.379 119.300 0.173 0.000 2.281 227 C HA 0.594 5.060 4.460 0.011 0.000 0.323 227 C C -0.217 174.786 174.990 0.021 0.000 1.270 227 C CA -0.639 58.342 59.018 -0.062 0.000 1.559 227 C CB -0.347 27.191 27.740 -0.336 0.000 2.239 227 C HN 0.696 nan 8.230 nan 0.000 0.488 228 I N 6.684 127.252 120.570 -0.003 0.000 2.308 228 I HA 0.305 4.482 4.170 0.011 0.000 0.293 228 I C 1.167 177.231 176.117 -0.088 0.000 1.078 228 I CA 0.509 61.796 61.300 -0.022 0.000 1.292 228 I CB -0.017 37.932 38.000 -0.086 0.000 1.423 228 I HN 0.890 nan 8.210 nan 0.000 0.493 229 G N 4.559 113.282 108.800 -0.128 0.000 2.522 229 G HA2 0.350 4.317 3.960 0.011 0.000 0.304 229 G HA3 0.350 4.317 3.960 0.011 0.000 0.304 229 G C 0.197 174.875 174.900 -0.369 0.000 1.210 229 G CA -0.268 44.657 45.100 -0.293 0.000 0.960 229 G HN 0.750 nan 8.290 nan 0.000 0.497 230 H N -1.124 117.703 119.070 -0.405 0.000 2.822 230 H HA -0.152 4.409 4.556 0.008 0.000 0.295 230 H C 1.856 177.046 175.328 -0.230 0.000 1.151 230 H CA 0.531 56.266 56.048 -0.522 0.000 1.151 230 H CB -1.798 27.614 29.762 -0.583 0.000 1.343 230 H HN 0.319 nan 8.280 nan 0.000 0.382 231 S N 0.047 115.712 115.700 -0.058 0.000 2.489 231 S HA -0.078 4.398 4.470 0.011 0.000 0.228 231 S C 1.689 176.316 174.600 0.046 0.000 0.995 231 S CA 0.785 58.998 58.200 0.022 0.000 0.934 231 S CB 0.128 63.315 63.200 -0.022 0.000 0.771 231 S HN 0.687 nan 8.310 nan 0.000 0.522 232 D N 0.880 121.294 120.400 0.023 0.000 2.363 232 D HA -0.065 4.582 4.640 0.011 0.000 0.226 232 D C 0.365 176.710 176.300 0.075 0.000 1.020 232 D CA 0.360 54.394 54.000 0.057 0.000 0.892 232 D CB -0.267 40.576 40.800 0.070 0.000 0.900 232 D HN 0.149 nan 8.370 nan 0.000 0.531 233 D N 0.262 120.706 120.400 0.073 0.000 2.350 233 D HA -0.045 4.602 4.640 0.011 0.000 0.216 233 D C 0.589 176.919 176.300 0.049 0.000 0.968 233 D CA 0.789 54.833 54.000 0.075 0.000 0.894 233 D CB 0.141 40.986 40.800 0.075 0.000 0.909 233 D HN 0.193 nan 8.370 nan 0.000 0.520 234 T N -0.805 113.783 114.554 0.057 0.000 2.918 234 T HA 0.156 4.512 4.350 0.011 0.000 0.286 234 T C 0.067 174.802 174.700 0.058 0.000 1.026 234 T CA -0.746 61.381 62.100 0.044 0.000 1.031 234 T CB 1.547 70.436 68.868 0.035 0.000 1.046 234 T HN -0.242 nan 8.240 nan 0.000 0.479 235 D N 1.266 121.691 120.400 0.042 0.000 2.369 235 D HA 0.051 4.697 4.640 0.011 0.000 0.211 235 D C -0.093 176.238 176.300 0.053 0.000 1.077 235 D CA -0.018 54.009 54.000 0.046 0.000 0.842 235 D CB 0.380 41.200 40.800 0.032 0.000 0.947 235 D HN 0.539 nan 8.370 nan 0.000 0.509 236 D N 1.895 122.332 120.400 0.062 0.000 2.482 236 D HA -0.067 4.579 4.640 0.011 0.000 0.244 236 D C 1.435 177.808 176.300 0.120 0.000 1.242 236 D CA -0.221 53.826 54.000 0.079 0.000 1.097 236 D CB 0.301 41.136 40.800 0.057 0.000 1.109 236 D HN 0.038 nan 8.370 nan 0.000 0.510 237 L N 3.278 124.547 121.223 0.077 0.000 2.191 237 L HA -0.198 4.148 4.340 0.011 0.000 0.212 237 L C 2.353 179.252 176.870 0.047 0.000 1.103 237 L CA 1.853 56.728 54.840 0.059 0.000 0.769 237 L CB -0.531 41.557 42.059 0.048 0.000 0.908 237 L HN 0.401 nan 8.230 nan 0.000 0.438 238 S N -1.647 114.092 115.700 0.064 0.000 2.368 238 S HA -0.290 4.186 4.470 0.011 0.000 0.224 238 S C 2.128 176.761 174.600 0.056 0.000 1.029 238 S CA 1.076 59.307 58.200 0.051 0.000 0.988 238 S CB -1.265 61.967 63.200 0.054 0.000 0.838 238 S HN 0.577 nan 8.310 nan 0.000 0.462 239 Y N 2.736 123.016 120.300 -0.032 0.000 2.114 239 Y HA -0.136 4.420 4.550 0.010 0.000 0.282 239 Y C 1.941 177.800 175.900 -0.069 0.000 1.165 239 Y CA 1.600 59.672 58.100 -0.047 0.000 1.148 239 Y CB -0.590 37.844 38.460 -0.043 0.000 0.972 239 Y HN 0.241 nan 8.280 nan 0.000 0.504 240 L N -0.368 120.708 121.223 -0.245 0.000 2.005 240 L HA -0.189 4.157 4.340 0.011 0.000 0.207 240 L C 2.691 179.360 176.870 -0.335 0.000 1.072 240 L CA 2.013 56.635 54.840 -0.363 0.000 0.744 240 L CB -1.231 40.732 42.059 -0.160 0.000 0.895 240 L HN 0.404 nan 8.230 nan 0.000 0.433 241 T N -2.355 112.053 114.554 -0.244 0.000 2.833 241 T HA -0.110 4.247 4.350 0.011 0.000 0.269 241 T C 1.927 176.414 174.700 -0.355 0.000 1.054 241 T CA 0.910 62.784 62.100 -0.377 0.000 1.135 241 T CB -0.369 68.424 68.868 -0.125 0.000 0.869 241 T HN 0.301 nan 8.240 nan 0.000 0.466 242 A N 1.561 124.264 122.820 -0.195 0.000 1.933 242 A HA 0.149 4.475 4.320 0.011 0.000 0.218 242 A C 2.420 179.921 177.584 -0.139 0.000 1.175 242 A CA 1.308 53.273 52.037 -0.120 0.000 0.628 242 A CB -0.854 18.111 19.000 -0.058 0.000 0.814 242 A HN 0.553 nan 8.150 nan 0.000 0.444 243 L N -1.083 120.000 121.223 -0.234 0.000 2.072 243 L HA -0.112 4.235 4.340 0.011 0.000 0.205 243 L C 3.064 179.898 176.870 -0.060 0.000 1.079 243 L CA 0.928 55.669 54.840 -0.165 0.000 0.752 243 L CB -0.460 41.387 42.059 -0.354 0.000 0.906 243 L HN 0.415 nan 8.230 nan 0.000 0.436 244 A N 0.008 122.665 122.820 -0.272 0.000 1.969 244 A HA -0.126 4.201 4.320 0.011 0.000 0.218 244 A C 2.501 179.951 177.584 -0.224 0.000 1.169 244 A CA 1.510 53.354 52.037 -0.322 0.000 0.635 244 A CB -0.606 17.981 19.000 -0.689 0.000 0.810 244 A HN 0.387 nan 8.150 nan 0.000 0.445 245 A N 0.046 122.713 122.820 -0.254 0.000 1.972 245 A HA -0.153 4.173 4.320 0.011 0.000 0.219 245 A C 2.134 179.763 177.584 0.076 0.000 1.169 245 A CA 1.468 53.546 52.037 0.069 0.000 0.635 245 A CB -0.391 18.655 19.000 0.077 0.000 0.810 245 A HN 0.558 nan 8.150 nan 0.000 0.446 246 R N -1.567 118.969 120.500 0.060 0.000 2.307 246 R HA 0.205 4.552 4.340 0.011 0.000 0.199 246 R C 1.279 177.568 176.300 -0.018 0.000 1.000 246 R CA 0.579 56.728 56.100 0.082 0.000 1.023 246 R CB -0.047 30.375 30.300 0.204 0.000 0.908 246 R HN 0.688 nan 8.270 nan 0.000 0.473 247 G N -0.647 108.137 108.800 -0.026 0.000 2.179 247 G HA2 -0.269 3.697 3.960 0.011 0.000 0.220 247 G HA3 -0.269 3.697 3.960 0.011 0.000 0.220 247 G C -0.273 174.508 174.900 -0.199 0.000 0.990 247 G CA -0.607 44.424 45.100 -0.114 0.000 0.646 247 G HN 0.215 nan 8.290 nan 0.000 0.517 248 Y N 0.151 120.423 120.300 -0.045 0.000 2.411 248 Y HA 0.545 5.101 4.550 0.010 0.000 0.333 248 Y C 1.185 177.031 175.900 -0.091 0.000 1.186 248 Y CA -0.487 57.579 58.100 -0.056 0.000 1.381 248 Y CB 0.572 38.991 38.460 -0.068 0.000 1.273 248 Y HN 0.121 nan 8.280 nan 0.000 0.546 249 L N 4.287 125.532 121.223 0.037 0.000 2.371 249 L HA 0.195 4.542 4.340 0.011 0.000 0.272 249 L C -0.407 176.405 176.870 -0.097 0.000 1.124 249 L CA 0.081 54.865 54.840 -0.093 0.000 0.816 249 L CB 0.252 42.144 42.059 -0.278 0.000 1.129 249 L HN 0.375 nan 8.230 nan 0.000 0.448 250 I N 2.253 122.746 120.570 -0.128 0.000 2.354 250 I HA 0.309 4.485 4.170 0.011 0.000 0.286 250 I C 0.676 176.711 176.117 -0.138 0.000 1.007 250 I CA -0.302 60.921 61.300 -0.129 0.000 1.167 250 I CB 0.989 38.913 38.000 -0.126 0.000 1.320 250 I HN 0.634 nan 8.210 nan 0.000 0.458 251 G N 7.436 116.148 108.800 -0.147 0.000 2.391 251 G HA2 0.491 4.458 3.960 0.011 0.000 0.305 251 G HA3 0.491 4.458 3.960 0.011 0.000 0.305 251 G C -0.097 174.730 174.900 -0.123 0.000 1.072 251 G CA -0.399 44.609 45.100 -0.152 0.000 1.016 251 G HN 0.561 nan 8.290 nan 0.000 0.418 252 L N 3.375 124.551 121.223 -0.078 0.000 2.397 252 L HA 0.248 4.595 4.340 0.011 0.000 0.263 252 L C 0.148 177.006 176.870 -0.020 0.000 1.136 252 L CA -0.554 54.266 54.840 -0.033 0.000 1.019 252 L CB 0.691 42.757 42.059 0.011 0.000 1.352 252 L HN 0.685 nan 8.230 nan 0.000 0.420 253 D N -2.545 117.802 120.400 -0.088 0.000 2.469 253 D HA -0.022 4.624 4.640 0.011 0.000 0.215 253 D C 0.981 177.268 176.300 -0.022 0.000 1.154 253 D CA 0.049 54.000 54.000 -0.082 0.000 0.832 253 D CB 0.091 40.749 40.800 -0.237 0.000 1.008 253 D HN 0.413 nan 8.370 nan 0.000 0.506 254 H N 0.334 119.344 119.070 -0.099 0.000 2.486 254 H HA 0.223 4.784 4.556 0.009 0.000 0.284 254 H C 1.205 176.549 175.328 0.027 0.000 1.103 254 H CA -0.489 55.423 56.048 -0.227 0.000 1.089 254 H CB 0.697 30.253 29.762 -0.344 0.000 1.603 254 H HN -0.017 nan 8.280 nan 0.000 0.557 255 I N 1.880 122.581 120.570 0.219 0.000 2.145 255 I HA -0.194 3.982 4.170 0.011 0.000 0.244 255 I C -0.675 175.559 176.117 0.194 0.000 1.075 255 I CA 1.287 62.742 61.300 0.258 0.000 1.332 255 I CB -2.132 36.068 38.000 0.333 0.000 1.033 255 I HN 0.289 nan 8.210 nan 0.000 0.410 256 P HA -0.065 nan 4.420 nan 0.000 0.249 256 P C 0.231 177.450 177.300 -0.136 0.000 1.229 256 P CA 0.609 63.383 63.100 -0.543 0.000 0.788 256 P CB -0.524 30.398 31.700 -1.296 0.000 1.072 257 H N 0.453 119.481 119.070 -0.069 0.000 3.004 257 H HA 0.364 4.925 4.556 0.009 0.000 0.267 257 H C -0.057 175.254 175.328 -0.028 0.000 1.165 257 H CA 0.111 56.123 56.048 -0.059 0.000 1.450 257 H CB 0.453 30.078 29.762 -0.229 0.000 1.488 257 H HN 0.033 nan 8.280 nan 0.000 0.478 258 S N 1.908 117.632 115.700 0.041 0.000 2.566 258 S HA 0.436 4.912 4.470 0.011 0.000 0.273 258 S C 0.014 174.634 174.600 0.032 0.000 1.157 258 S CA -0.383 57.847 58.200 0.051 0.000 0.938 258 S CB 1.226 64.477 63.200 0.084 0.000 1.087 258 S HN 0.680 nan 8.310 nan 0.000 0.474 259 A N 4.708 127.548 122.820 0.033 0.000 2.423 259 A HA 0.450 4.776 4.320 0.011 0.000 0.246 259 A C 0.489 178.093 177.584 0.033 0.000 1.278 259 A CA -0.281 51.774 52.037 0.030 0.000 0.903 259 A CB -0.421 18.598 19.000 0.030 0.000 0.997 259 A HN 0.796 nan 8.150 nan 0.000 0.510 260 I N 0.345 120.938 120.570 0.037 0.000 2.752 260 I HA 0.137 4.313 4.170 0.011 0.000 0.289 260 I C 1.593 177.732 176.117 0.036 0.000 1.197 260 I CA 1.672 62.994 61.300 0.035 0.000 1.432 260 I CB 0.423 38.446 38.000 0.039 0.000 1.359 260 I HN 0.518 nan 8.210 nan 0.000 0.571 261 G N 5.426 114.244 108.800 0.030 0.000 2.199 261 G HA2 -0.265 3.701 3.960 0.011 0.000 0.254 261 G HA3 -0.265 3.701 3.960 0.011 0.000 0.254 261 G C 0.376 175.291 174.900 0.026 0.000 0.982 261 G CA 0.085 45.202 45.100 0.029 0.000 0.632 261 G HN 0.562 nan 8.290 nan 0.000 0.529 262 L N -0.296 120.942 121.223 0.026 0.000 3.431 262 L HA 0.374 4.721 4.340 0.011 0.000 0.316 262 L C 1.411 178.295 176.870 0.023 0.000 1.305 262 L CA -0.212 54.643 54.840 0.024 0.000 0.995 262 L CB 0.776 42.852 42.059 0.027 0.000 1.411 262 L HN 0.047 nan 8.230 nan 0.000 0.610 263 E N 0.434 120.646 120.200 0.021 0.000 2.333 263 E HA -0.168 4.189 4.350 0.011 0.000 0.198 263 E C 1.026 177.636 176.600 0.017 0.000 1.007 263 E CA 0.931 57.343 56.400 0.020 0.000 0.845 263 E CB 0.090 29.801 29.700 0.017 0.000 0.766 263 E HN 0.352 nan 8.360 nan 0.000 0.507 264 D N -0.081 120.328 120.400 0.015 0.000 2.349 264 D HA -0.049 4.597 4.640 0.011 0.000 0.215 264 D C 0.184 176.491 176.300 0.011 0.000 1.016 264 D CA 0.274 54.281 54.000 0.012 0.000 0.870 264 D CB -0.053 40.753 40.800 0.009 0.000 0.917 264 D HN 0.021 nan 8.370 nan 0.000 0.524 265 N N 1.040 119.749 118.700 0.016 0.000 2.645 265 N HA 0.170 4.916 4.740 0.011 0.000 0.233 265 N C 0.742 176.268 175.510 0.026 0.000 1.058 265 N CA -0.186 52.874 53.050 0.017 0.000 0.942 265 N CB 1.095 39.594 38.487 0.020 0.000 1.210 265 N HN -0.152 nan 8.380 nan 0.000 0.512 266 A N 2.770 125.602 122.820 0.020 0.000 1.902 266 A HA -0.168 4.158 4.320 0.011 0.000 0.217 266 A C 2.177 179.794 177.584 0.055 0.000 1.181 266 A CA 1.996 54.051 52.037 0.029 0.000 0.623 266 A CB -0.731 18.279 19.000 0.017 0.000 0.818 266 A HN 0.745 nan 8.150 nan 0.000 0.443 267 S N 0.216 115.945 115.700 0.048 0.000 2.382 267 S HA 0.005 4.481 4.470 0.011 0.000 0.228 267 S C 2.061 176.791 174.600 0.217 0.000 1.027 267 S CA 1.430 59.693 58.200 0.105 0.000 0.991 267 S CB -0.637 62.540 63.200 -0.038 0.000 0.823 267 S HN 0.890 nan 8.310 nan 0.000 0.469 268 A N 1.545 124.444 122.820 0.131 0.000 1.897 268 A HA 0.092 4.419 4.320 0.011 0.000 0.215 268 A C 2.470 180.099 177.584 0.075 0.000 1.181 268 A CA 1.611 53.715 52.037 0.112 0.000 0.620 268 A CB -1.137 17.904 19.000 0.068 0.000 0.821 268 A HN 0.550 nan 8.150 nan 0.000 0.443 269 S N -0.034 115.703 115.700 0.062 0.000 2.368 269 S HA -0.020 4.457 4.470 0.011 0.000 0.224 269 S C 2.302 176.932 174.600 0.049 0.000 1.029 269 S CA 1.100 59.327 58.200 0.046 0.000 0.988 269 S CB -0.431 62.791 63.200 0.037 0.000 0.838 269 S HN 0.775 nan 8.310 nan 0.000 0.462 270 A N 1.125 123.989 122.820 0.073 0.000 1.908 270 A HA -0.067 4.260 4.320 0.011 0.000 0.218 270 A C 2.132 179.750 177.584 0.057 0.000 1.181 270 A CA 1.431 53.516 52.037 0.079 0.000 0.627 270 A CB -0.602 18.474 19.000 0.127 0.000 0.818 270 A HN 0.433 nan 8.150 nan 0.000 0.445 271 L N -0.903 120.348 121.223 0.046 0.000 2.068 271 L HA 0.082 4.429 4.340 0.011 0.000 0.204 271 L C 2.101 178.946 176.870 -0.041 0.000 1.076 271 L CA 1.606 56.401 54.840 -0.076 0.000 0.753 271 L CB -0.208 41.721 42.059 -0.217 0.000 0.910 271 L HN 0.354 nan 8.230 nan 0.000 0.439 272 L N -0.872 120.344 121.223 -0.010 0.000 2.416 272 L HA 0.380 4.726 4.340 0.011 0.000 0.216 272 L C 1.117 177.996 176.870 0.015 0.000 1.098 272 L CA 0.227 55.064 54.840 -0.005 0.000 0.840 272 L CB -0.710 41.342 42.059 -0.011 0.000 0.981 272 L HN 0.455 nan 8.230 nan 0.000 0.462 273 G N 1.233 110.045 108.800 0.019 0.000 2.829 273 G HA2 -0.261 3.706 3.960 0.011 0.000 0.628 273 G HA3 -0.261 3.706 3.960 0.011 0.000 0.628 273 G C 0.183 175.101 174.900 0.030 0.000 1.412 273 G CA -0.068 45.048 45.100 0.026 0.000 0.864 273 G HN 0.345 nan 8.290 nan 0.000 0.544 274 I N -2.570 118.016 120.570 0.028 0.000 4.082 274 I HA 0.435 4.611 4.170 0.011 0.000 0.337 274 I C 1.017 177.149 176.117 0.026 0.000 1.352 274 I CA -0.510 60.806 61.300 0.026 0.000 1.097 274 I CB 0.124 38.136 38.000 0.020 0.000 1.048 274 I HN 0.314 nan 8.210 nan 0.000 0.393 275 R N 2.674 123.192 120.500 0.030 0.000 2.491 275 R HA 0.245 4.591 4.340 0.011 0.000 0.283 275 R C 0.676 176.998 176.300 0.037 0.000 1.072 275 R CA 0.094 56.211 56.100 0.027 0.000 1.048 275 R CB 0.932 31.253 30.300 0.034 0.000 0.983 275 R HN 0.485 nan 8.270 nan 0.000 0.450 276 S N 3.291 118.994 115.700 0.005 0.000 2.614 276 S HA 0.037 4.514 4.470 0.011 0.000 0.265 276 S C 1.388 176.003 174.600 0.025 0.000 1.303 276 S CA -0.876 57.317 58.200 -0.012 0.000 1.000 276 S CB 0.546 63.673 63.200 -0.122 0.000 0.935 276 S HN 0.909 nan 8.310 nan 0.000 0.551 277 W N 1.317 122.606 121.300 -0.017 0.000 2.374 277 W HA -0.148 4.518 4.660 0.011 0.000 0.288 277 W C 1.103 177.564 176.519 -0.097 0.000 1.218 277 W CA 1.102 58.443 57.345 -0.007 0.000 1.245 277 W CB -1.045 28.460 29.460 0.076 0.000 1.126 277 W HN 0.666 nan 8.180 nan 0.000 0.545 278 Q N 1.242 120.511 119.800 -0.885 0.000 2.079 278 Q HA -0.117 4.229 4.340 0.011 0.000 0.200 278 Q C 2.385 178.178 176.000 -0.346 0.000 0.974 278 Q CA 3.263 58.438 55.803 -1.047 0.000 0.840 278 Q CB -0.953 27.137 28.738 -1.080 0.000 0.898 278 Q HN 0.139 nan 8.270 nan 0.000 0.430 279 T N 0.531 114.973 114.554 -0.188 0.000 2.684 279 T HA -0.169 4.187 4.350 0.011 0.000 0.267 279 T C 1.675 176.386 174.700 0.019 0.000 1.036 279 T CA 1.506 63.578 62.100 -0.046 0.000 1.148 279 T CB -0.167 68.685 68.868 -0.027 0.000 0.863 279 T HN 0.252 nan 8.240 nan 0.000 0.436 280 R N 1.030 121.558 120.500 0.046 0.000 2.081 280 R HA 0.027 4.373 4.340 0.011 0.000 0.235 280 R C 2.805 179.180 176.300 0.124 0.000 1.131 280 R CA 1.336 57.496 56.100 0.101 0.000 0.960 280 R CB -0.494 29.895 30.300 0.148 0.000 0.856 280 R HN 0.355 nan 8.270 nan 0.000 0.436 281 A N 1.109 124.011 122.820 0.136 0.000 1.969 281 A HA -0.086 4.241 4.320 0.011 0.000 0.218 281 A C 2.092 179.815 177.584 0.231 0.000 1.169 281 A CA 1.040 53.197 52.037 0.201 0.000 0.635 281 A CB -0.407 18.715 19.000 0.204 0.000 0.810 281 A HN 0.182 nan 8.150 nan 0.000 0.445 282 L N -0.515 120.830 121.223 0.203 0.000 2.456 282 L HA -0.079 4.268 4.340 0.011 0.000 0.224 282 L C 2.132 179.075 176.870 0.122 0.000 1.148 282 L CA 0.338 55.293 54.840 0.190 0.000 0.825 282 L CB -0.334 41.818 42.059 0.155 0.000 0.937 282 L HN 0.371 nan 8.230 nan 0.000 0.450 283 L N -0.701 120.586 121.223 0.106 0.000 2.201 283 L HA -0.181 4.165 4.340 0.011 0.000 0.212 283 L C 2.332 179.250 176.870 0.081 0.000 1.105 283 L CA 1.071 55.960 54.840 0.081 0.000 0.775 283 L CB -0.310 41.792 42.059 0.070 0.000 0.913 283 L HN 0.242 nan 8.230 nan 0.000 0.440 284 I N -0.202 120.429 120.570 0.101 0.000 2.202 284 I HA -0.301 3.876 4.170 0.011 0.000 0.242 284 I C 2.720 178.889 176.117 0.086 0.000 1.091 284 I CA 1.309 62.664 61.300 0.092 0.000 1.368 284 I CB -0.400 37.669 38.000 0.115 0.000 1.058 284 I HN 0.222 nan 8.210 nan 0.000 0.410 285 K N 1.562 122.022 120.400 0.099 0.000 2.063 285 K HA -0.228 4.098 4.320 0.011 0.000 0.208 285 K C 2.225 178.862 176.600 0.062 0.000 1.048 285 K CA 1.692 58.022 56.287 0.072 0.000 0.928 285 K CB -0.149 32.392 32.500 0.067 0.000 0.713 285 K HN 0.304 nan 8.250 nan 0.000 0.442 286 A N 1.706 124.567 122.820 0.069 0.000 1.865 286 A HA -0.176 4.150 4.320 0.011 0.000 0.217 286 A C 2.224 179.858 177.584 0.083 0.000 1.191 286 A CA 1.568 53.644 52.037 0.066 0.000 0.623 286 A CB -0.756 18.282 19.000 0.063 0.000 0.826 286 A HN 0.351 nan 8.150 nan 0.000 0.444 287 L N -0.645 120.632 121.223 0.090 0.000 2.079 287 L HA -0.201 4.146 4.340 0.011 0.000 0.210 287 L C 2.533 179.490 176.870 0.145 0.000 1.081 287 L CA 1.285 56.206 54.840 0.134 0.000 0.752 287 L CB -0.500 41.612 42.059 0.089 0.000 0.896 287 L HN 0.417 nan 8.230 nan 0.000 0.433 288 I N -0.226 120.395 120.570 0.085 0.000 2.179 288 I HA -0.301 3.876 4.170 0.011 0.000 0.242 288 I C 2.016 178.148 176.117 0.025 0.000 1.088 288 I CA 1.255 62.585 61.300 0.050 0.000 1.357 288 I CB -0.406 37.615 38.000 0.035 0.000 1.051 288 I HN 0.270 nan 8.210 nan 0.000 0.409 289 D N 0.531 120.950 120.400 0.031 0.000 2.218 289 D HA -0.164 4.482 4.640 0.011 0.000 0.204 289 D C 1.908 178.209 176.300 0.002 0.000 0.976 289 D CA 1.032 55.039 54.000 0.012 0.000 0.853 289 D CB -0.187 40.625 40.800 0.020 0.000 0.939 289 D HN 0.470 nan 8.370 nan 0.000 0.481 290 Q N -0.632 119.190 119.800 0.037 0.000 2.365 290 Q HA 0.249 4.595 4.340 0.011 0.000 0.203 290 Q C 0.911 176.776 176.000 -0.225 0.000 0.929 290 Q CA 0.467 56.279 55.803 0.015 0.000 0.948 290 Q CB 1.052 29.904 28.738 0.190 0.000 1.043 290 Q HN 0.285 nan 8.270 nan 0.000 0.505 291 G N 0.771 109.443 108.800 -0.213 0.000 2.144 291 G HA2 -0.265 3.701 3.960 0.011 0.000 0.218 291 G HA3 -0.265 3.701 3.960 0.011 0.000 0.218 291 G C -0.010 174.638 174.900 -0.419 0.000 0.988 291 G CA -0.297 44.593 45.100 -0.350 0.000 0.659 291 G HN 0.384 nan 8.290 nan 0.000 0.522 292 Y N 0.590 120.884 120.300 -0.011 0.000 2.708 292 Y HA 0.365 4.922 4.550 0.011 0.000 0.287 292 Y C 2.485 178.373 175.900 -0.020 0.000 1.145 292 Y CA 0.275 58.365 58.100 -0.016 0.000 1.249 292 Y CB -0.440 38.010 38.460 -0.017 0.000 1.152 292 Y HN 0.464 nan 8.280 nan 0.000 0.532 293 M N -1.185 118.454 119.600 0.066 0.000 2.195 293 M HA -0.226 4.260 4.480 0.011 0.000 0.260 293 M C 1.521 177.837 176.300 0.028 0.000 1.066 293 M CA 1.941 57.264 55.300 0.038 0.000 1.089 293 M CB -0.389 32.216 32.600 0.009 0.000 1.377 293 M HN -0.004 nan 8.290 nan 0.000 0.411 294 K N -0.001 120.417 120.400 0.030 0.000 2.439 294 K HA -0.053 4.274 4.320 0.011 0.000 0.197 294 K C 1.329 177.937 176.600 0.014 0.000 1.041 294 K CA 0.773 57.069 56.287 0.016 0.000 0.970 294 K CB 0.072 32.580 32.500 0.014 0.000 0.773 294 K HN 0.394 nan 8.250 nan 0.000 0.479 295 Q N -0.067 119.754 119.800 0.036 0.000 2.282 295 Q HA 0.246 4.592 4.340 0.011 0.000 0.206 295 Q C -0.434 175.538 176.000 -0.047 0.000 0.878 295 Q CA 0.112 55.917 55.803 0.003 0.000 0.944 295 Q CB 0.701 29.461 28.738 0.037 0.000 1.100 295 Q HN 0.164 nan 8.270 nan 0.000 0.509 296 I N 1.065 121.611 120.570 -0.039 0.000 2.359 296 I HA 0.294 4.470 4.170 0.011 0.000 0.294 296 I C -0.657 175.402 176.117 -0.097 0.000 0.987 296 I CA -0.587 60.678 61.300 -0.057 0.000 1.225 296 I CB 1.137 39.127 38.000 -0.017 0.000 1.366 296 I HN -0.075 nan 8.210 nan 0.000 0.466 297 L N 7.068 128.214 121.223 -0.128 0.000 2.385 297 L HA 0.617 4.963 4.340 0.011 0.000 0.273 297 L C -0.572 176.246 176.870 -0.086 0.000 0.990 297 L CA -0.992 53.761 54.840 -0.144 0.000 0.821 297 L CB 2.081 43.989 42.059 -0.252 0.000 1.279 297 L HN 0.361 nan 8.230 nan 0.000 0.412 298 V N -0.394 119.487 119.914 -0.056 0.000 2.628 298 V HA 0.901 5.027 4.120 0.011 0.000 0.306 298 V C -0.309 175.807 176.094 0.036 0.000 1.045 298 V CA -0.194 62.106 62.300 0.000 0.000 0.905 298 V CB 1.721 33.562 31.823 0.030 0.000 0.997 298 V HN 0.776 nan 8.190 nan 0.000 0.436 299 S N 1.550 117.295 115.700 0.076 0.000 2.672 299 S HA 0.505 4.981 4.470 0.011 0.000 0.271 299 S C 0.103 174.806 174.600 0.173 0.000 1.171 299 S CA -0.493 57.784 58.200 0.128 0.000 0.817 299 S CB 2.047 65.328 63.200 0.135 0.000 1.150 299 S HN 0.893 nan 8.310 nan 0.000 0.478 300 N N 0.881 119.713 118.700 0.221 0.000 2.322 300 N HA 0.066 4.813 4.740 0.011 0.000 0.181 300 N C -0.611 175.162 175.510 0.438 0.000 1.088 300 N CA 0.257 53.477 53.050 0.283 0.000 0.885 300 N CB -0.009 38.615 38.487 0.227 0.000 1.013 300 N HN 0.721 nan 8.380 nan 0.000 0.472 301 D N 0.164 120.797 120.400 0.388 0.000 2.689 301 D HA -0.191 4.456 4.640 0.011 0.000 0.237 301 D C -0.504 176.114 176.300 0.530 0.000 1.148 301 D CA 0.410 54.705 54.000 0.491 0.000 0.656 301 D CB -1.040 39.983 40.800 0.371 0.000 1.050 301 D HN 0.395 nan 8.370 nan 0.000 0.426 302 W N -0.168 121.206 121.300 0.124 0.000 2.353 302 W HA 0.622 5.293 4.660 0.018 0.000 0.377 302 W C 0.284 176.686 176.519 -0.196 0.000 1.375 302 W CA -0.648 56.656 57.345 -0.067 0.000 1.503 302 W CB 0.812 30.183 29.460 -0.149 0.000 1.345 302 W HN 0.144 nan 8.180 nan 0.000 0.683 303 L N -0.908 119.865 121.223 -0.750 0.000 2.866 303 L HA 0.387 4.733 4.340 0.011 0.000 0.262 303 L C -1.474 174.894 176.870 -0.837 0.000 0.986 303 L CA -0.778 53.643 54.840 -0.699 0.000 0.925 303 L CB 1.414 43.134 42.059 -0.565 0.000 1.484 303 L HN 0.380 nan 8.230 nan 0.000 0.414 304 F N 0.231 120.139 119.950 -0.070 0.000 2.724 304 F HA 0.606 5.138 4.527 0.008 0.000 0.306 304 F C 1.191 177.006 175.800 0.026 0.000 1.100 304 F CA 0.080 58.078 58.000 -0.003 0.000 1.255 304 F CB 1.343 40.359 39.000 0.026 0.000 1.072 304 F HN 0.709 nan 8.300 nan 0.000 0.589 305 G N -0.515 108.374 108.800 0.148 0.000 2.696 305 G HA2 0.514 4.481 3.960 0.011 0.000 0.295 305 G HA3 0.514 4.481 3.960 0.011 0.000 0.295 305 G C -2.136 172.964 174.900 0.334 0.000 1.398 305 G CA -0.404 44.882 45.100 0.310 0.000 0.920 305 G HN -0.174 nan 8.290 nan 0.000 0.492 306 F N 2.258 122.386 119.950 0.296 0.000 3.228 306 F HA 0.371 4.898 4.527 0.001 0.000 0.385 306 F C 0.846 176.737 175.800 0.152 0.000 1.247 306 F CA -1.594 56.469 58.000 0.105 0.000 1.211 306 F CB 1.431 40.419 39.000 -0.020 0.000 1.719 306 F HN 0.474 nan 8.300 nan 0.000 0.630 307 S N 0.516 116.379 115.700 0.272 0.000 2.517 307 S HA 0.006 4.482 4.470 0.011 0.000 0.214 307 S C 1.118 175.454 174.600 -0.440 0.000 0.991 307 S CA 0.630 58.639 58.200 -0.319 0.000 0.906 307 S CB -0.206 62.432 63.200 -0.936 0.000 0.789 307 S HN 0.454 nan 8.310 nan 0.000 0.513 308 S N 0.104 115.713 115.700 -0.152 0.000 2.685 308 S HA 0.424 4.900 4.470 0.011 0.000 0.240 308 S C -0.371 174.212 174.600 -0.028 0.000 0.967 308 S CA -0.647 57.503 58.200 -0.083 0.000 1.009 308 S CB -0.650 62.615 63.200 0.108 0.000 0.776 308 S HN 0.568 nan 8.310 nan 0.000 0.467 309 Y N 0.708 120.691 120.300 -0.528 0.000 3.071 309 Y HA 0.567 5.120 4.550 0.005 0.000 0.301 309 Y C -0.365 175.307 175.900 -0.378 0.000 1.657 309 Y CA -1.730 56.044 58.100 -0.543 0.000 1.078 309 Y CB 0.768 38.591 38.460 -1.062 0.000 1.465 309 Y HN 0.133 nan 8.280 nan 0.000 0.496 310 V N 0.649 120.061 119.914 -0.837 0.000 2.963 310 V HA 0.301 4.427 4.120 0.011 0.000 0.306 310 V C 0.078 176.016 176.094 -0.261 0.000 1.077 310 V CA -0.495 61.497 62.300 -0.514 0.000 1.124 310 V CB -0.065 31.419 31.823 -0.565 0.000 0.987 310 V HN 0.729 nan 8.190 nan 0.000 0.487 311 T N 4.306 118.772 114.554 -0.147 0.000 2.946 311 T HA 0.125 4.482 4.350 0.011 0.000 0.311 311 T C 0.996 175.614 174.700 -0.137 0.000 1.063 311 T CA 1.210 63.251 62.100 -0.100 0.000 1.139 311 T CB -0.453 68.362 68.868 -0.090 0.000 0.994 311 T HN 1.105 nan 8.240 nan 0.000 0.547 312 N N -0.698 117.906 118.700 -0.160 0.000 2.863 312 N HA -0.202 4.544 4.740 0.011 0.000 0.245 312 N C 0.858 176.333 175.510 -0.058 0.000 1.001 312 N CA 0.458 53.441 53.050 -0.113 0.000 0.901 312 N CB -1.105 37.322 38.487 -0.101 0.000 1.124 312 N HN 0.569 nan 8.380 nan 0.000 0.582 313 I N 0.607 121.144 120.570 -0.054 0.000 2.335 313 I HA -0.219 3.958 4.170 0.011 0.000 0.251 313 I C 2.095 178.243 176.117 0.052 0.000 1.129 313 I CA 1.590 62.896 61.300 0.010 0.000 1.402 313 I CB -0.096 37.917 38.000 0.022 0.000 1.069 313 I HN 0.301 nan 8.210 nan 0.000 0.424 314 M N -0.188 119.448 119.600 0.060 0.000 2.149 314 M HA -0.213 4.273 4.480 0.011 0.000 0.261 314 M C 1.782 178.112 176.300 0.049 0.000 1.064 314 M CA 1.630 56.965 55.300 0.058 0.000 1.102 314 M CB -1.182 31.470 32.600 0.087 0.000 1.369 314 M HN 0.266 nan 8.290 nan 0.000 0.408 315 D N -0.037 120.384 120.400 0.035 0.000 2.117 315 D HA -0.104 4.542 4.640 0.011 0.000 0.197 315 D C 2.180 178.508 176.300 0.047 0.000 0.987 315 D CA 1.026 55.050 54.000 0.039 0.000 0.829 315 D CB -0.426 40.382 40.800 0.013 0.000 0.961 315 D HN 0.162 nan 8.370 nan 0.000 0.460 316 V N 1.072 121.008 119.914 0.037 0.000 2.287 316 V HA -0.273 3.854 4.120 0.011 0.000 0.248 316 V C 2.540 178.672 176.094 0.063 0.000 1.053 316 V CA 1.547 63.872 62.300 0.043 0.000 1.027 316 V CB -0.460 31.386 31.823 0.038 0.000 0.646 316 V HN 0.209 nan 8.190 nan 0.000 0.447 317 M N -0.441 119.191 119.600 0.054 0.000 2.175 317 M HA -0.162 4.324 4.480 0.011 0.000 0.264 317 M C 1.885 178.370 176.300 0.308 0.000 1.063 317 M CA 1.647 56.998 55.300 0.084 0.000 1.119 317 M CB -0.552 31.915 32.600 -0.222 0.000 1.377 317 M HN 0.338 nan 8.290 nan 0.000 0.415 318 D N -0.097 120.446 120.400 0.239 0.000 2.224 318 D HA -0.062 4.585 4.640 0.011 0.000 0.205 318 D C 2.010 178.401 176.300 0.152 0.000 0.965 318 D CA 0.977 55.142 54.000 0.275 0.000 0.852 318 D CB -0.156 40.773 40.800 0.215 0.000 0.947 318 D HN 0.309 nan 8.370 nan 0.000 0.494 319 R N 0.179 120.742 120.500 0.106 0.000 2.090 319 R HA -0.018 4.329 4.340 0.011 0.000 0.228 319 R C 2.331 178.660 176.300 0.048 0.000 1.110 319 R CA 0.388 56.526 56.100 0.064 0.000 0.973 319 R CB -0.168 30.162 30.300 0.050 0.000 0.869 319 R HN 0.015 nan 8.270 nan 0.000 0.440 320 V N 1.044 120.995 119.914 0.063 0.000 2.515 320 V HA -0.157 3.970 4.120 0.011 0.000 0.250 320 V C 0.465 176.518 176.094 -0.069 0.000 1.058 320 V CA 1.360 63.674 62.300 0.023 0.000 1.064 320 V CB -0.410 31.439 31.823 0.044 0.000 0.675 320 V HN 0.381 nan 8.190 nan 0.000 0.461 321 N N -0.555 118.089 118.700 -0.093 0.000 2.722 321 N HA 0.208 4.954 4.740 0.011 0.000 0.242 321 N C -1.825 173.526 175.510 -0.264 0.000 1.398 321 N CA -1.390 51.443 53.050 -0.362 0.000 0.755 321 N CB 1.317 39.246 38.487 -0.930 0.000 1.268 321 N HN -0.018 nan 8.380 nan 0.000 0.522 322 P HA -0.094 nan 4.420 nan 0.000 0.219 322 P C 0.270 177.528 177.300 -0.071 0.000 1.146 322 P CA 1.064 64.143 63.100 -0.035 0.000 0.808 322 P CB 0.479 32.174 31.700 -0.008 0.000 0.779 323 D N -0.625 119.696 120.400 -0.131 0.000 2.219 323 D HA -0.027 4.619 4.640 0.011 0.000 0.205 323 D C 1.774 177.951 176.300 -0.205 0.000 0.970 323 D CA 1.409 55.340 54.000 -0.116 0.000 0.851 323 D CB -0.420 40.345 40.800 -0.058 0.000 0.943 323 D HN 0.164 nan 8.370 nan 0.000 0.488 324 G N 1.380 109.873 108.800 -0.512 0.000 2.629 324 G HA2 -0.416 3.551 3.960 0.011 0.000 0.313 324 G HA3 -0.416 3.551 3.960 0.011 0.000 0.313 324 G C 1.047 175.585 174.900 -0.603 0.000 1.217 324 G CA 0.612 45.171 45.100 -0.902 0.000 0.994 324 G HN 0.283 nan 8.290 nan 0.000 0.549 325 M N 1.472 120.972 119.600 -0.168 0.000 2.557 325 M HA 0.174 4.660 4.480 0.011 0.000 0.259 325 M C 2.660 178.963 176.300 0.004 0.000 1.086 325 M CA 1.418 56.719 55.300 0.002 0.000 1.096 325 M CB -0.064 32.621 32.600 0.142 0.000 1.424 325 M HN 0.662 nan 8.290 nan 0.000 0.488 326 A N -0.664 122.133 122.820 -0.038 0.000 2.238 326 A HA -0.041 4.285 4.320 0.011 0.000 0.208 326 A C 1.722 179.253 177.584 -0.087 0.000 1.177 326 A CA 0.175 52.173 52.037 -0.064 0.000 0.804 326 A CB -0.789 18.169 19.000 -0.071 0.000 0.823 326 A HN 0.500 nan 8.150 nan 0.000 0.482 327 F N 0.816 120.620 119.950 -0.243 0.000 2.134 327 F HA -0.194 4.340 4.527 0.012 0.000 0.299 327 F C 1.879 177.549 175.800 -0.216 0.000 1.097 327 F CA 1.486 59.305 58.000 -0.302 0.000 1.264 327 F CB 0.000 38.747 39.000 -0.422 0.000 1.001 327 F HN 0.181 nan 8.300 nan 0.000 0.479 328 I N 1.857 122.419 120.570 -0.012 0.000 2.099 328 I HA -0.221 3.955 4.170 0.011 0.000 0.239 328 I C -0.294 175.798 176.117 -0.042 0.000 1.066 328 I CA 1.885 63.188 61.300 0.005 0.000 1.324 328 I CB -2.920 35.193 38.000 0.187 0.000 1.037 328 I HN 0.129 nan 8.210 nan 0.000 0.401 329 P HA -0.085 nan 4.420 nan 0.000 0.220 329 P C 2.142 179.347 177.300 -0.159 0.000 1.152 329 P CA 1.357 64.384 63.100 -0.122 0.000 0.812 329 P CB 0.059 31.537 31.700 -0.371 0.000 0.792 330 L N -1.441 119.651 121.223 -0.219 0.000 2.209 330 L HA 0.061 4.407 4.340 0.011 0.000 0.207 330 L C 2.739 179.429 176.870 -0.299 0.000 1.094 330 L CA 0.925 55.631 54.840 -0.224 0.000 0.790 330 L CB -0.328 41.608 42.059 -0.204 0.000 0.932 330 L HN -0.104 nan 8.230 nan 0.000 0.447 331 R N -1.136 119.037 120.500 -0.544 0.000 2.215 331 R HA 0.143 4.490 4.340 0.011 0.000 0.190 331 R C 2.111 178.134 176.300 -0.461 0.000 0.968 331 R CA 0.569 56.252 56.100 -0.695 0.000 1.122 331 R CB -0.284 29.105 30.300 -1.518 0.000 1.151 331 R HN 0.071 nan 8.270 nan 0.000 0.582 332 V N 1.810 121.419 119.914 -0.509 0.000 2.323 332 V HA -0.166 3.961 4.120 0.011 0.000 0.244 332 V C 2.347 178.522 176.094 0.134 0.000 1.041 332 V CA 1.570 63.824 62.300 -0.077 0.000 1.025 332 V CB -0.424 31.381 31.823 -0.030 0.000 0.656 332 V HN 0.031 nan 8.190 nan 0.000 0.451 333 I N -0.038 120.573 120.570 0.068 0.000 2.226 333 I HA -0.111 4.066 4.170 0.011 0.000 0.245 333 I C -0.214 175.966 176.117 0.106 0.000 1.100 333 I CA 1.821 63.187 61.300 0.109 0.000 1.374 333 I CB -1.395 36.679 38.000 0.124 0.000 1.057 333 I HN 0.329 nan 8.210 nan 0.000 0.413 334 P HA -0.189 nan 4.420 nan 0.000 0.216 334 P C 1.866 179.250 177.300 0.140 0.000 1.153 334 P CA 1.303 64.453 63.100 0.084 0.000 0.848 334 P CB -0.108 31.624 31.700 0.054 0.000 0.787 335 F N 0.231 120.230 119.950 0.081 0.000 2.134 335 F HA -0.176 4.358 4.527 0.012 0.000 0.299 335 F C 1.883 177.733 175.800 0.083 0.000 1.097 335 F CA 1.519 59.596 58.000 0.129 0.000 1.264 335 F CB -0.844 38.333 39.000 0.295 0.000 1.001 335 F HN -0.255 nan 8.300 nan 0.000 0.479 336 L N -0.025 121.292 121.223 0.158 0.000 2.056 336 L HA -0.172 4.174 4.340 0.011 0.000 0.207 336 L C 2.728 179.567 176.870 -0.050 0.000 1.078 336 L CA 1.523 56.380 54.840 0.028 0.000 0.749 336 L CB -0.725 41.413 42.059 0.131 0.000 0.901 336 L HN 0.100 nan 8.230 nan 0.000 0.433 337 R N 0.065 120.561 120.500 -0.007 0.000 2.081 337 R HA -0.198 4.149 4.340 0.011 0.000 0.235 337 R C 2.334 178.600 176.300 -0.056 0.000 1.131 337 R CA 1.371 57.460 56.100 -0.017 0.000 0.960 337 R CB -0.102 30.203 30.300 0.009 0.000 0.856 337 R HN 0.249 nan 8.270 nan 0.000 0.436 338 E N 0.958 121.106 120.200 -0.085 0.000 2.077 338 E HA -0.157 4.199 4.350 0.011 0.000 0.193 338 E C 0.960 177.458 176.600 -0.170 0.000 0.989 338 E CA 1.118 57.449 56.400 -0.114 0.000 0.800 338 E CB 0.135 29.767 29.700 -0.114 0.000 0.746 338 E HN 0.194 nan 8.360 nan 0.000 0.452 339 K N -0.341 119.897 120.400 -0.270 0.000 2.611 339 K HA 0.017 4.343 4.320 0.011 0.000 0.193 339 K C 0.930 177.451 176.600 -0.132 0.000 1.026 339 K CA 0.694 56.831 56.287 -0.249 0.000 1.063 339 K CB 0.085 32.360 32.500 -0.375 0.000 0.839 339 K HN 0.316 nan 8.250 nan 0.000 0.505 340 G N 0.809 109.551 108.800 -0.096 0.000 2.141 340 G HA2 -0.234 3.733 3.960 0.011 0.000 0.231 340 G HA3 -0.234 3.733 3.960 0.011 0.000 0.231 340 G C 0.153 175.029 174.900 -0.039 0.000 0.984 340 G CA -0.059 45.007 45.100 -0.058 0.000 0.660 340 G HN 0.136 nan 8.290 nan 0.000 0.525 341 V N 2.894 122.787 119.914 -0.035 0.000 2.479 341 V HA 0.324 4.450 4.120 0.011 0.000 0.281 341 V C -1.078 175.012 176.094 -0.006 0.000 1.031 341 V CA -1.019 61.274 62.300 -0.013 0.000 1.038 341 V CB 0.870 32.695 31.823 0.005 0.000 0.981 341 V HN 0.221 nan 8.190 nan 0.000 0.478 342 P HA 0.043 nan 4.420 nan 0.000 0.269 342 P C 0.701 178.005 177.300 0.006 0.000 1.209 342 P CA -0.052 63.047 63.100 -0.002 0.000 0.776 342 P CB 0.706 32.403 31.700 -0.005 0.000 0.876 343 Q N 1.818 121.623 119.800 0.009 0.000 2.112 343 Q HA -0.251 4.095 4.340 0.011 0.000 0.206 343 Q C 1.830 177.839 176.000 0.016 0.000 0.987 343 Q CA 2.026 57.839 55.803 0.017 0.000 0.858 343 Q CB -0.116 28.632 28.738 0.016 0.000 0.905 343 Q HN 0.613 nan 8.270 nan 0.000 0.420 344 E N -0.903 119.302 120.200 0.008 0.000 2.153 344 E HA -0.150 4.206 4.350 0.011 0.000 0.194 344 E C 1.527 178.128 176.600 0.001 0.000 0.988 344 E CA 1.549 57.952 56.400 0.005 0.000 0.811 344 E CB 0.109 29.810 29.700 0.001 0.000 0.746 344 E HN 0.258 nan 8.360 nan 0.000 0.466 345 T N 1.340 115.895 114.554 0.001 0.000 2.857 345 T HA -0.032 4.324 4.350 0.011 0.000 0.266 345 T C 1.883 176.583 174.700 0.000 0.000 1.048 345 T CA 0.853 62.952 62.100 -0.000 0.000 1.139 345 T CB -0.075 68.793 68.868 0.001 0.000 0.874 345 T HN 0.155 nan 8.240 nan 0.000 0.455 346 L N 0.825 122.055 121.223 0.010 0.000 2.056 346 L HA -0.037 4.310 4.340 0.011 0.000 0.207 346 L C 3.045 179.913 176.870 -0.004 0.000 1.078 346 L CA 1.179 56.029 54.840 0.016 0.000 0.749 346 L CB -0.656 41.429 42.059 0.043 0.000 0.901 346 L HN 0.232 nan 8.230 nan 0.000 0.433 347 A N 0.307 123.130 122.820 0.006 0.000 1.930 347 A HA -0.080 4.246 4.320 0.011 0.000 0.217 347 A C 2.401 179.965 177.584 -0.034 0.000 1.175 347 A CA 1.561 53.596 52.037 -0.003 0.000 0.627 347 A CB -1.122 17.889 19.000 0.017 0.000 0.815 347 A HN 0.433 nan 8.150 nan 0.000 0.443 348 G N -0.038 108.747 108.800 -0.026 0.000 2.418 348 G HA2 -0.169 3.798 3.960 0.011 0.000 0.217 348 G HA3 -0.169 3.798 3.960 0.011 0.000 0.217 348 G C 1.518 176.386 174.900 -0.052 0.000 1.158 348 G CA 1.134 46.216 45.100 -0.031 0.000 0.771 348 G HN 0.463 nan 8.290 nan 0.000 0.545 349 I N 1.273 121.808 120.570 -0.059 0.000 2.353 349 I HA -0.096 4.080 4.170 0.011 0.000 0.248 349 I C 2.955 178.984 176.117 -0.147 0.000 1.119 349 I CA 1.687 62.940 61.300 -0.078 0.000 1.417 349 I CB -0.024 37.945 38.000 -0.052 0.000 1.078 349 I HN 0.323 nan 8.210 nan 0.000 0.421 350 T N -3.317 111.105 114.554 -0.220 0.000 3.057 350 T HA 0.151 4.507 4.350 0.011 0.000 0.254 350 T C 1.357 175.794 174.700 -0.439 0.000 1.094 350 T CA 0.309 62.125 62.100 -0.473 0.000 1.088 350 T CB 0.265 68.656 68.868 -0.795 0.000 0.934 350 T HN 0.096 nan 8.240 nan 0.000 0.497 351 V N 0.600 120.385 119.914 -0.215 0.000 3.029 351 V HA 0.074 4.200 4.120 0.011 0.000 0.230 351 V C 2.720 178.779 176.094 -0.060 0.000 1.254 351 V CA 0.998 63.229 62.300 -0.115 0.000 1.276 351 V CB -0.198 31.598 31.823 -0.044 0.000 1.080 351 V HN 0.351 nan 8.190 nan 0.000 0.495 352 T N 1.123 115.648 114.554 -0.049 0.000 2.732 352 T HA -0.116 4.240 4.350 0.011 0.000 0.261 352 T C 1.812 176.502 174.700 -0.016 0.000 1.040 352 T CA 1.824 63.909 62.100 -0.024 0.000 1.145 352 T CB -0.316 68.540 68.868 -0.019 0.000 0.866 352 T HN 0.344 nan 8.240 nan 0.000 0.427 353 N N 1.603 120.286 118.700 -0.028 0.000 2.069 353 N HA -0.060 4.686 4.740 0.011 0.000 0.191 353 N C -0.998 174.525 175.510 0.022 0.000 1.031 353 N CA 1.291 54.331 53.050 -0.016 0.000 0.852 353 N CB -1.607 36.848 38.487 -0.053 0.000 1.018 353 N HN 0.327 nan 8.380 nan 0.000 0.423 354 P HA -0.057 nan 4.420 nan 0.000 0.215 354 P C 1.137 178.489 177.300 0.086 0.000 1.153 354 P CA 1.674 64.811 63.100 0.062 0.000 0.853 354 P CB -0.108 31.591 31.700 -0.003 0.000 0.788 355 A N -0.133 122.707 122.820 0.033 0.000 1.883 355 A HA -0.242 4.084 4.320 0.011 0.000 0.217 355 A C 2.436 180.034 177.584 0.023 0.000 1.186 355 A CA 1.909 53.956 52.037 0.018 0.000 0.624 355 A CB -1.309 17.692 19.000 0.002 0.000 0.822 355 A HN 0.014 nan 8.150 nan 0.000 0.444 356 R N -1.875 118.647 120.500 0.037 0.000 2.083 356 R HA -0.178 4.169 4.340 0.011 0.000 0.237 356 R C 1.971 178.314 176.300 0.072 0.000 1.137 356 R CA 1.970 58.093 56.100 0.039 0.000 0.951 356 R CB -0.447 29.878 30.300 0.041 0.000 0.851 356 R HN 0.526 nan 8.270 nan 0.000 0.434 357 F N 0.789 120.708 119.950 -0.052 0.000 2.113 357 F HA -0.096 4.437 4.527 0.009 0.000 0.297 357 F C 1.706 177.469 175.800 -0.062 0.000 1.103 357 F CA 1.432 59.398 58.000 -0.058 0.000 1.248 357 F CB -0.221 38.747 39.000 -0.053 0.000 0.999 357 F HN -0.022 nan 8.300 nan 0.000 0.475 358 L N -0.513 120.651 121.223 -0.098 0.000 2.240 358 L HA -0.027 4.319 4.340 0.011 0.000 0.211 358 L C 1.040 177.806 176.870 -0.173 0.000 1.106 358 L CA 0.195 54.913 54.840 -0.203 0.000 0.793 358 L CB -0.747 41.270 42.059 -0.071 0.000 0.927 358 L HN -0.125 nan 8.230 nan 0.000 0.446 359 S N 1.256 116.889 115.700 -0.111 0.000 2.629 359 S HA 0.065 4.542 4.470 0.011 0.000 0.302 359 S C -2.160 172.365 174.600 -0.125 0.000 1.244 359 S CA -0.870 57.272 58.200 -0.097 0.000 1.098 359 S CB 0.065 63.227 63.200 -0.064 0.000 0.858 359 S HN -0.008 nan 8.310 nan 0.000 0.502 360 P HA 0.161 nan 4.420 nan 0.000 0.267 360 P C -0.730 176.508 177.300 -0.103 0.000 1.209 360 P CA -0.014 63.009 63.100 -0.128 0.000 0.763 360 P CB 0.403 32.035 31.700 -0.112 0.000 0.816 361 T N 4.472 118.961 114.554 -0.108 0.000 2.985 361 T HA 0.282 4.638 4.350 0.011 0.000 0.315 361 T C -0.245 174.408 174.700 -0.078 0.000 1.001 361 T CA -0.549 61.500 62.100 -0.084 0.000 1.016 361 T CB 0.273 69.093 68.868 -0.080 0.000 0.993 361 T HN 0.016 nan 8.240 nan 0.000 0.454 362 L N 3.309 124.494 121.223 -0.063 0.000 2.426 362 L HA 0.375 4.722 4.340 0.011 0.000 0.271 362 L C 1.306 178.149 176.870 -0.045 0.000 1.169 362 L CA -0.106 54.702 54.840 -0.053 0.000 0.836 362 L CB 0.150 42.183 42.059 -0.045 0.000 1.112 362 L HN 0.537 nan 8.230 nan 0.000 0.465 363 R N 0.000 120.475 120.500 -0.041 0.000 2.786 363 R HA 0.000 4.346 4.340 0.011 0.000 0.208 363 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 363 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 363 R HN 0.000 nan 8.270 nan 0.000 0.535