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 2iuz_1_A DATA FIRST_RESID 39 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLKEVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR NGMQT 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.587 177.584 0.004 0.000 1.274 39 A CA 0.000 52.040 52.037 0.005 0.000 0.836 39 A CB 0.000 19.005 19.000 0.009 0.000 0.831 40 S N 0.039 115.745 115.700 0.010 0.000 2.547 40 S HA 0.636 5.106 4.470 0.000 0.000 0.270 40 S C -0.253 174.349 174.600 0.002 0.000 1.150 40 S CA 0.303 58.504 58.200 0.003 0.000 0.850 40 S CB 1.191 64.392 63.200 0.002 0.000 1.118 40 S HN 1.794 nan 8.310 nan 0.000 0.461 41 S N 0.832 116.522 115.700 -0.017 0.000 2.624 41 S HA 0.927 5.397 4.470 0.000 0.000 0.263 41 S C 0.701 175.263 174.600 -0.064 0.000 1.287 41 S CA 0.044 58.221 58.200 -0.038 0.000 0.990 41 S CB 0.481 63.649 63.200 -0.054 0.000 0.950 41 S HN 2.321 nan 8.310 nan 0.000 0.561 42 G N -0.341 108.388 108.800 -0.118 0.000 2.345 42 G HA2 0.329 4.289 3.960 0.000 0.000 0.285 42 G HA3 0.329 4.289 3.960 0.000 0.000 0.285 42 G C -1.831 172.939 174.900 -0.217 0.000 1.297 42 G CA -1.046 43.932 45.100 -0.203 0.000 0.875 42 G HN 0.618 nan 8.290 nan 0.000 0.506 43 Y N 0.852 121.193 120.300 0.067 0.000 2.326 43 Y HA 0.613 5.163 4.550 0.000 0.000 0.333 43 Y C 1.567 177.384 175.900 -0.140 0.000 1.240 43 Y CA 0.041 58.137 58.100 -0.006 0.000 1.365 43 Y CB 0.674 39.179 38.460 0.075 0.000 1.289 43 Y HN 0.362 nan 8.280 nan 0.000 0.548 44 R N 0.427 120.885 120.500 -0.070 0.000 2.668 44 R HA 0.609 4.949 4.340 0.000 0.000 0.279 44 R C -0.765 175.360 176.300 -0.293 0.000 0.976 44 R CA -0.941 55.012 56.100 -0.245 0.000 0.978 44 R CB 1.683 31.729 30.300 -0.424 0.000 1.133 44 R HN 0.557 nan 8.270 nan 0.000 0.484 45 S N 1.477 116.978 115.700 -0.333 0.000 2.774 45 S HA 0.379 4.849 4.470 0.000 0.000 0.297 45 S C -1.083 173.553 174.600 0.060 0.000 1.143 45 S CA -0.630 57.484 58.200 -0.144 0.000 1.090 45 S CB 0.808 63.832 63.200 -0.293 0.000 1.019 45 S HN 0.296 nan 8.310 nan 0.000 0.482 46 V N 5.046 125.026 119.914 0.110 0.000 2.495 46 V HA 0.788 4.908 4.120 0.000 0.000 0.298 46 V C -0.253 175.996 176.094 0.259 0.000 1.031 46 V CA -0.677 61.716 62.300 0.155 0.000 0.871 46 V CB 1.597 33.456 31.823 0.059 0.000 0.988 46 V HN 0.625 nan 8.190 nan 0.000 0.432 47 V N 4.826 124.862 119.914 0.202 0.000 2.971 47 V HA 0.574 4.694 4.120 0.000 0.000 0.309 47 V C -1.644 174.480 176.094 0.049 0.000 1.130 47 V CA -0.592 61.849 62.300 0.235 0.000 0.964 47 V CB 2.453 34.441 31.823 0.274 0.000 1.029 47 V HN 0.754 nan 8.190 nan 0.000 0.427 48 Y N 5.000 125.308 120.300 0.013 0.000 2.316 48 Y HA 0.468 5.018 4.550 0.000 0.000 0.331 48 Y C -0.260 175.456 175.900 -0.306 0.000 1.083 48 Y CA 0.173 58.151 58.100 -0.204 0.000 1.206 48 Y CB 1.379 39.532 38.460 -0.512 0.000 1.195 48 Y HN 0.622 nan 8.280 nan 0.000 0.497 49 F N 5.315 125.143 119.950 -0.204 0.000 2.402 49 F HA 0.561 5.088 4.527 0.000 0.000 0.355 49 F C -0.830 174.655 175.800 -0.524 0.000 1.123 49 F CA -1.251 56.600 58.000 -0.249 0.000 1.021 49 F CB 0.643 39.604 39.000 -0.065 0.000 1.160 49 F HN 0.213 nan 8.300 nan 0.000 0.451 50 V N 4.473 123.526 119.914 -1.435 0.000 2.394 50 V HA 0.307 4.427 4.120 0.000 0.000 0.282 50 V C 0.747 175.969 176.094 -1.453 0.000 1.031 50 V CA -0.593 60.720 62.300 -1.644 0.000 0.881 50 V CB 1.192 31.554 31.823 -2.435 0.000 0.982 50 V HN 0.865 nan 8.190 nan 0.000 0.451 51 N N 4.477 122.625 118.700 -0.919 0.000 2.443 51 N HA -0.188 4.552 4.740 0.000 0.000 0.184 51 N C 1.099 176.524 175.510 -0.142 0.000 1.037 51 N CA 1.918 54.768 53.050 -0.332 0.000 0.896 51 N CB -0.658 37.741 38.487 -0.146 0.000 0.959 51 N HN 0.991 nan 8.380 nan 0.000 0.442 52 W N -1.295 119.938 121.300 -0.112 0.000 3.180 52 W HA 0.616 5.276 4.660 0.000 0.000 0.254 52 W C 1.615 178.071 176.519 -0.105 0.000 1.318 52 W CA -0.179 57.210 57.345 0.074 0.000 1.608 52 W CB -0.403 29.128 29.460 0.119 0.000 1.124 52 W HN 0.115 nan 8.180 nan 0.000 0.694 53 A N 2.307 124.777 122.820 -0.584 0.000 2.067 53 A HA -0.092 4.228 4.320 0.000 0.000 0.219 53 A C 1.949 179.378 177.584 -0.258 0.000 1.158 53 A CA 1.403 53.126 52.037 -0.522 0.000 0.661 53 A CB -1.008 17.529 19.000 -0.772 0.000 0.801 53 A HN 0.691 nan 8.150 nan 0.000 0.452 54 I N -4.397 116.017 120.570 -0.261 0.000 3.176 54 I HA -0.036 4.134 4.170 0.000 0.000 0.275 54 I C 1.596 177.588 176.117 -0.208 0.000 1.298 54 I CA 0.590 61.772 61.300 -0.197 0.000 1.445 54 I CB -0.314 37.553 38.000 -0.222 0.000 1.075 54 I HN 0.228 nan 8.210 nan 0.000 0.482 55 Y N 2.061 122.401 120.300 0.066 0.000 2.926 55 Y HA 0.390 4.940 4.550 0.000 0.000 0.207 55 Y C 2.695 178.583 175.900 -0.020 0.000 0.927 55 Y CA 1.039 59.176 58.100 0.061 0.000 1.055 55 Y CB -1.333 37.174 38.460 0.078 0.000 1.056 55 Y HN -0.080 nan 8.280 nan 0.000 0.462 56 G N 0.043 108.913 108.800 0.116 0.000 2.440 56 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 56 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 56 G C 1.523 176.217 174.900 -0.343 0.000 1.154 56 G CA 0.971 46.049 45.100 -0.036 0.000 0.767 56 G HN 0.311 nan 8.290 nan 0.000 0.552 57 R N -0.282 119.806 120.500 -0.686 0.000 2.280 57 R HA 0.009 4.349 4.340 0.000 0.000 0.207 57 R C 1.175 177.405 176.300 -0.117 0.000 1.043 57 R CA 0.461 56.181 56.100 -0.633 0.000 1.006 57 R CB -0.213 29.665 30.300 -0.703 0.000 0.885 57 R HN 0.368 nan 8.270 nan 0.000 0.467 58 N N 0.802 119.482 118.700 -0.033 0.000 2.716 58 N HA -0.261 4.479 4.740 0.000 0.000 0.250 58 N C -1.363 174.216 175.510 0.115 0.000 1.033 58 N CA 0.771 53.862 53.050 0.069 0.000 0.727 58 N CB -1.212 37.340 38.487 0.109 0.000 0.950 58 N HN 0.445 nan 8.380 nan 0.000 0.541 59 H N 0.326 119.370 119.070 -0.043 0.000 2.505 59 H HA 0.609 5.165 4.556 0.000 0.000 0.338 59 H C -0.476 174.928 175.328 0.126 0.000 1.057 59 H CA -0.639 55.407 56.048 -0.003 0.000 1.202 59 H CB 0.576 30.264 29.762 -0.123 0.000 1.466 59 H HN 0.237 nan 8.280 nan 0.000 0.499 60 N N 4.625 123.227 118.700 -0.163 0.000 2.381 60 N HA 0.159 4.899 4.740 0.000 0.000 0.294 60 N C -2.060 173.242 175.510 -0.346 0.000 1.216 60 N CA -1.831 51.181 53.050 -0.063 0.000 0.803 60 N CB 2.030 40.533 38.487 0.025 0.000 1.372 60 N HN 0.411 nan 8.380 nan 0.000 0.500 61 P HA -0.134 nan 4.420 nan 0.000 0.216 61 P C 0.807 177.835 177.300 -0.453 0.000 1.150 61 P CA 1.669 64.306 63.100 -0.771 0.000 0.843 61 P CB 0.325 31.541 31.700 -0.806 0.000 0.787 62 Q N -0.770 118.784 119.800 -0.411 0.000 2.376 62 Q HA -0.163 4.177 4.340 0.000 0.000 0.211 62 Q C 1.348 177.237 176.000 -0.186 0.000 0.986 62 Q CA 1.256 56.886 55.803 -0.288 0.000 0.886 62 Q CB -0.748 27.821 28.738 -0.282 0.000 0.927 62 Q HN 0.367 nan 8.270 nan 0.000 0.457 63 D N -0.521 119.766 120.400 -0.188 0.000 2.349 63 D HA 0.029 4.669 4.640 0.000 0.000 0.215 63 D C 0.027 176.326 176.300 -0.002 0.000 1.016 63 D CA 0.161 54.119 54.000 -0.069 0.000 0.870 63 D CB 0.227 41.014 40.800 -0.021 0.000 0.917 63 D HN 0.264 nan 8.370 nan 0.000 0.524 64 L N 2.577 123.765 121.223 -0.058 0.000 2.456 64 L HA 0.091 4.431 4.340 0.000 0.000 0.272 64 L C -1.626 175.247 176.870 0.004 0.000 1.189 64 L CA -1.087 53.764 54.840 0.018 0.000 0.846 64 L CB 0.261 42.304 42.059 -0.027 0.000 1.111 64 L HN -0.184 nan 8.230 nan 0.000 0.475 65 P HA 0.023 nan 4.420 nan 0.000 0.225 65 P C 0.984 178.302 177.300 0.029 0.000 1.813 65 P CA -0.227 62.883 63.100 0.016 0.000 1.013 65 P CB 0.221 31.926 31.700 0.007 0.000 1.961 66 V N -0.608 119.309 119.914 0.006 0.000 2.546 66 V HA -0.224 3.896 4.120 0.000 0.000 0.254 66 V C 1.877 177.998 176.094 0.044 0.000 1.076 66 V CA 1.597 63.902 62.300 0.009 0.000 1.087 66 V CB -1.180 30.622 31.823 -0.036 0.000 0.674 66 V HN 0.138 nan 8.190 nan 0.000 0.470 67 E N 0.808 121.033 120.200 0.042 0.000 2.347 67 E HA -0.024 4.326 4.350 0.000 0.000 0.196 67 E C 2.035 178.721 176.600 0.143 0.000 1.008 67 E CA 0.730 57.167 56.400 0.062 0.000 0.852 67 E CB -0.141 29.571 29.700 0.021 0.000 0.783 67 E HN 0.701 nan 8.360 nan 0.000 0.505 68 R N -0.035 120.571 120.500 0.177 0.000 2.507 68 R HA 0.320 4.660 4.340 0.000 0.000 0.298 68 R C 0.143 176.702 176.300 0.432 0.000 0.999 68 R CA -0.037 56.258 56.100 0.325 0.000 1.082 68 R CB 0.569 30.976 30.300 0.178 0.000 1.246 68 R HN -0.032 nan 8.270 nan 0.000 0.553 69 L N -0.943 120.449 121.223 0.281 0.000 2.354 69 L HA 0.378 4.718 4.340 0.000 0.000 0.264 69 L C 1.123 177.994 176.870 0.001 0.000 1.008 69 L CA -0.514 54.392 54.840 0.110 0.000 0.819 69 L CB 2.328 44.446 42.059 0.099 0.000 1.339 69 L HN -0.002 nan 8.230 nan 0.000 0.420 70 T N -3.987 110.481 114.554 -0.143 0.000 2.978 70 T HA 0.237 4.587 4.350 0.000 0.000 0.248 70 T C 0.191 174.648 174.700 -0.406 0.000 1.018 70 T CA 0.200 62.155 62.100 -0.242 0.000 1.026 70 T CB 0.053 68.754 68.868 -0.278 0.000 1.032 70 T HN 0.549 nan 8.240 nan 0.000 0.485 71 H N -0.126 118.946 119.070 0.004 0.000 2.856 71 H HA 0.705 5.261 4.556 0.000 0.000 0.355 71 H C -1.480 173.880 175.328 0.054 0.000 1.079 71 H CA -0.724 55.362 56.048 0.063 0.000 1.240 71 H CB 2.150 31.993 29.762 0.134 0.000 1.701 71 H HN 0.029 nan 8.280 nan 0.000 0.527 72 V N 4.340 124.346 119.914 0.153 0.000 2.459 72 V HA 0.292 4.412 4.120 0.000 0.000 0.295 72 V C -0.309 175.831 176.094 0.076 0.000 1.029 72 V CA -0.730 61.632 62.300 0.104 0.000 0.874 72 V CB 1.494 33.367 31.823 0.084 0.000 0.985 72 V HN 0.559 nan 8.190 nan 0.000 0.438 73 L N 5.176 126.374 121.223 -0.042 0.000 2.262 73 L HA 0.432 4.772 4.340 0.000 0.000 0.288 73 L C -0.852 176.020 176.870 0.004 0.000 1.035 73 L CA -0.592 54.171 54.840 -0.129 0.000 0.820 73 L CB 0.714 42.433 42.059 -0.567 0.000 1.204 73 L HN 0.616 nan 8.230 nan 0.000 0.424 74 Y N 3.691 123.949 120.300 -0.070 0.000 2.504 74 Y HA 0.505 5.055 4.550 0.000 0.000 0.351 74 Y C 0.241 176.094 175.900 -0.078 0.000 0.988 74 Y CA -0.655 57.436 58.100 -0.016 0.000 1.239 74 Y CB 0.807 39.296 38.460 0.049 0.000 1.128 74 Y HN 0.615 nan 8.280 nan 0.000 0.525 75 A N 6.169 128.660 122.820 -0.548 0.000 2.324 75 A HA 0.771 5.091 4.320 0.000 0.000 0.330 75 A C -1.716 175.553 177.584 -0.524 0.000 1.165 75 A CA -0.388 51.209 52.037 -0.733 0.000 0.813 75 A CB 0.459 18.513 19.000 -1.577 0.000 1.197 75 A HN 0.628 nan 8.150 nan 0.000 0.484 76 F N 0.191 120.210 119.950 0.116 0.000 2.588 76 F HA 0.656 5.183 4.527 0.000 0.000 0.310 76 F C 0.529 176.435 175.800 0.176 0.000 1.082 76 F CA -0.452 57.675 58.000 0.212 0.000 0.929 76 F CB 2.224 41.444 39.000 0.365 0.000 1.254 76 F HN 0.768 nan 8.300 nan 0.000 0.455 77 A N 2.107 125.104 122.820 0.294 0.000 2.279 77 A HA 0.635 4.955 4.320 0.000 0.000 0.303 77 A C -0.444 177.006 177.584 -0.223 0.000 1.108 77 A CA -0.395 51.629 52.037 -0.022 0.000 0.830 77 A CB 0.731 19.692 19.000 -0.066 0.000 1.106 77 A HN 0.696 nan 8.150 nan 0.000 0.493 78 N N -0.600 117.629 118.700 -0.785 0.000 2.563 78 N HA 0.677 5.417 4.740 0.000 0.000 0.288 78 N C -1.408 173.615 175.510 -0.811 0.000 1.246 78 N CA -0.426 51.959 53.050 -1.109 0.000 0.946 78 N CB 1.701 39.138 38.487 -1.750 0.000 1.213 78 N HN 0.345 nan 8.380 nan 0.000 0.578 79 V N 1.519 121.108 119.914 -0.543 0.000 2.638 79 V HA 0.463 4.583 4.120 0.000 0.000 0.306 79 V C -0.135 175.936 176.094 -0.038 0.000 1.052 79 V CA -0.935 61.216 62.300 -0.248 0.000 0.885 79 V CB 1.777 33.397 31.823 -0.338 0.000 0.999 79 V HN 0.512 nan 8.190 nan 0.000 0.424 80 R N 5.484 126.035 120.500 0.084 0.000 2.288 80 R HA 0.215 4.555 4.340 0.000 0.000 0.330 80 R C -1.562 174.723 176.300 -0.024 0.000 1.069 80 R CA -1.592 54.520 56.100 0.020 0.000 0.941 80 R CB 1.337 31.612 30.300 -0.042 0.000 0.998 80 R HN 0.502 nan 8.270 nan 0.000 0.452 81 P HA -0.145 nan 4.420 nan 0.000 0.219 81 P C 0.341 177.625 177.300 -0.027 0.000 1.146 81 P CA 1.204 64.271 63.100 -0.055 0.000 0.808 81 P CB 0.521 32.183 31.700 -0.063 0.000 0.779 82 E N -0.707 119.479 120.200 -0.023 0.000 2.318 82 E HA -0.006 4.344 4.350 0.000 0.000 0.193 82 E C 1.800 178.398 176.600 -0.004 0.000 0.998 82 E CA 1.404 57.795 56.400 -0.014 0.000 0.859 82 E CB -0.407 29.281 29.700 -0.021 0.000 0.812 82 E HN 0.438 nan 8.360 nan 0.000 0.492 83 T N -4.543 110.009 114.554 -0.004 0.000 2.958 83 T HA 0.342 4.692 4.350 0.000 0.000 0.256 83 T C 1.535 176.260 174.700 0.042 0.000 0.983 83 T CA 0.722 62.828 62.100 0.009 0.000 0.924 83 T CB 0.823 69.682 68.868 -0.015 0.000 1.136 83 T HN 0.151 nan 8.240 nan 0.000 0.506 84 G N 1.762 110.598 108.800 0.059 0.000 2.205 84 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 84 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 84 G C -0.104 174.859 174.900 0.105 0.000 0.980 84 G CA 0.324 45.512 45.100 0.147 0.000 0.632 84 G HN 0.935 nan 8.290 nan 0.000 0.533 85 E N 0.594 120.810 120.200 0.027 0.000 2.465 85 E HA 0.340 4.690 4.350 0.000 0.000 0.260 85 E C 0.092 176.677 176.600 -0.025 0.000 0.980 85 E CA -0.216 56.176 56.400 -0.015 0.000 0.927 85 E CB 0.570 30.250 29.700 -0.033 0.000 0.934 85 E HN 0.168 nan 8.360 nan 0.000 0.459 86 V N 6.267 126.092 119.914 -0.150 0.000 2.427 86 V HA 0.329 4.449 4.120 0.000 0.000 0.286 86 V C -0.731 175.369 176.094 0.011 0.000 1.034 86 V CA -0.343 61.812 62.300 -0.242 0.000 0.893 86 V CB 0.474 31.965 31.823 -0.554 0.000 0.982 86 V HN 0.610 nan 8.190 nan 0.000 0.452 87 Y N 3.147 123.336 120.300 -0.186 0.000 2.571 87 Y HA 0.769 5.319 4.550 0.000 0.000 0.341 87 Y C -0.746 175.121 175.900 -0.054 0.000 1.076 87 Y CA -2.017 56.021 58.100 -0.103 0.000 1.029 87 Y CB 1.157 39.559 38.460 -0.098 0.000 1.308 87 Y HN 0.363 nan 8.280 nan 0.000 0.461 88 M N 2.129 121.782 119.600 0.088 0.000 2.243 88 M HA 0.200 4.680 4.480 0.000 0.000 0.341 88 M C 0.833 177.178 176.300 0.074 0.000 1.130 88 M CA 0.399 55.751 55.300 0.087 0.000 1.162 88 M CB 0.770 33.478 32.600 0.180 0.000 1.497 88 M HN 0.973 nan 8.290 nan 0.000 0.456 89 T N -3.190 111.407 114.554 0.072 0.000 3.054 89 T HA 0.179 4.529 4.350 0.000 0.000 0.255 89 T C 0.005 174.830 174.700 0.209 0.000 1.035 89 T CA -0.202 61.956 62.100 0.096 0.000 0.941 89 T CB 0.103 69.014 68.868 0.071 0.000 1.026 89 T HN 0.598 nan 8.240 nan 0.000 0.533 90 D N 1.322 121.868 120.400 0.243 0.000 2.474 90 D HA 0.162 4.802 4.640 0.000 0.000 0.234 90 D C 1.142 177.613 176.300 0.285 0.000 1.323 90 D CA 0.150 54.326 54.000 0.294 0.000 0.915 90 D CB 1.146 42.167 40.800 0.369 0.000 1.487 90 D HN 0.159 nan 8.370 nan 0.000 0.524 91 S N 1.728 117.580 115.700 0.253 0.000 2.383 91 S HA -0.173 4.297 4.470 0.000 0.000 0.229 91 S C 1.898 176.629 174.600 0.219 0.000 1.030 91 S CA 0.566 58.893 58.200 0.213 0.000 1.002 91 S CB -0.452 62.865 63.200 0.195 0.000 0.829 91 S HN 0.614 nan 8.310 nan 0.000 0.467 92 W N 2.573 123.971 121.300 0.163 0.000 2.354 92 W HA 0.060 4.720 4.660 0.000 0.000 0.315 92 W C 2.726 179.334 176.519 0.148 0.000 1.206 92 W CA 1.610 59.051 57.345 0.160 0.000 1.290 92 W CB -0.835 28.736 29.460 0.185 0.000 1.152 92 W HN 0.368 nan 8.180 nan 0.000 0.489 93 A N 0.108 123.073 122.820 0.241 0.000 1.877 93 A HA -0.212 4.108 4.320 0.000 0.000 0.216 93 A C 1.764 179.355 177.584 0.012 0.000 1.186 93 A CA 2.138 54.199 52.037 0.041 0.000 0.620 93 A CB -1.066 18.077 19.000 0.238 0.000 0.822 93 A HN 0.322 nan 8.150 nan 0.000 0.443 94 D N -0.178 120.301 120.400 0.132 0.000 2.084 94 D HA -0.104 4.536 4.640 0.000 0.000 0.196 94 D C 1.733 177.991 176.300 -0.070 0.000 0.985 94 D CA 2.031 56.109 54.000 0.130 0.000 0.826 94 D CB -0.217 40.705 40.800 0.204 0.000 0.978 94 D HN 0.723 nan 8.370 nan 0.000 0.456 95 I N -3.388 117.124 120.570 -0.098 0.000 4.442 95 I HA 0.288 4.458 4.170 0.000 0.000 0.331 95 I C 0.935 176.963 176.117 -0.148 0.000 1.364 95 I CA -0.119 61.063 61.300 -0.197 0.000 1.207 95 I CB 0.485 38.339 38.000 -0.244 0.000 1.298 95 I HN -0.257 nan 8.210 nan 0.000 0.463 96 E N 1.957 122.055 120.200 -0.170 0.000 2.372 96 E HA 0.133 4.483 4.350 0.000 0.000 0.201 96 E C 0.574 176.985 176.600 -0.314 0.000 0.938 96 E CA -0.256 56.077 56.400 -0.112 0.000 0.944 96 E CB 0.479 30.206 29.700 0.045 0.000 0.937 96 E HN 0.300 nan 8.360 nan 0.000 0.495 97 K N 1.722 121.586 120.400 -0.894 0.000 2.484 97 K HA -0.039 4.281 4.320 0.000 0.000 0.280 97 K C -1.007 175.277 176.600 -0.527 0.000 1.013 97 K CA 0.252 55.900 56.287 -1.064 0.000 1.029 97 K CB 0.318 31.859 32.500 -1.598 0.000 0.902 97 K HN -0.049 nan 8.250 nan 0.000 0.481 98 H N 2.830 121.562 119.070 -0.563 0.000 2.519 98 H HA 0.242 4.798 4.556 0.000 0.000 0.316 98 H C -0.984 174.086 175.328 -0.431 0.000 1.065 98 H CA -0.185 55.500 56.048 -0.604 0.000 1.264 98 H CB 0.442 29.605 29.762 -0.999 0.000 1.413 98 H HN 0.443 nan 8.280 nan 0.000 0.465 99 Y N 2.719 122.903 120.300 -0.193 0.000 2.565 99 Y HA 0.346 4.896 4.550 0.000 0.000 0.325 99 Y C -1.836 174.006 175.900 -0.097 0.000 1.221 99 Y CA -2.580 55.458 58.100 -0.104 0.000 1.316 99 Y CB 0.366 38.748 38.460 -0.130 0.000 1.404 99 Y HN 0.554 nan 8.280 nan 0.000 0.527 100 P HA 0.144 nan 4.420 nan 0.000 0.268 100 P C 0.368 177.680 177.300 0.019 0.000 1.204 100 P CA 1.589 64.729 63.100 0.068 0.000 0.768 100 P CB 0.527 32.269 31.700 0.069 0.000 0.842 101 G N 1.819 110.614 108.800 -0.008 0.000 2.213 101 G HA2 -0.164 3.796 3.960 0.000 0.000 0.226 101 G HA3 -0.164 3.796 3.960 0.000 0.000 0.226 101 G C -0.295 174.563 174.900 -0.070 0.000 0.992 101 G CA -0.412 44.672 45.100 -0.028 0.000 0.632 101 G HN 0.513 nan 8.290 nan 0.000 0.511 102 D N 1.371 121.675 120.400 -0.161 0.000 2.313 102 D HA 0.520 5.160 4.640 0.000 0.000 0.239 102 D C 0.397 176.412 176.300 -0.474 0.000 1.142 102 D CA 0.360 54.125 54.000 -0.392 0.000 0.847 102 D CB 1.566 41.894 40.800 -0.788 0.000 1.082 102 D HN 0.204 nan 8.370 nan 0.000 0.480 103 S N 2.024 117.542 115.700 -0.303 0.000 2.564 103 S HA 0.072 4.542 4.470 0.000 0.000 0.278 103 S C 0.578 175.035 174.600 -0.238 0.000 1.333 103 S CA -0.335 57.769 58.200 -0.160 0.000 1.048 103 S CB 0.557 63.764 63.200 0.012 0.000 0.900 103 S HN 0.530 nan 8.310 nan 0.000 0.505 104 W N 1.872 123.195 121.300 0.038 0.000 2.872 104 W HA 0.139 4.799 4.660 0.000 0.000 0.266 104 W C 2.279 178.816 176.519 0.030 0.000 1.276 104 W CA 0.281 57.625 57.345 -0.003 0.000 1.471 104 W CB 0.052 29.465 29.460 -0.078 0.000 1.071 104 W HN 0.848 nan 8.180 nan 0.000 0.619 105 S N -1.646 114.197 115.700 0.238 0.000 2.540 105 S HA 0.080 4.550 4.470 0.000 0.000 0.218 105 S C -0.051 174.627 174.600 0.129 0.000 0.977 105 S CA -0.331 57.968 58.200 0.164 0.000 0.918 105 S CB -0.176 63.101 63.200 0.128 0.000 0.806 105 S HN -0.149 nan 8.310 nan 0.000 0.496 106 D N 3.962 124.442 120.400 0.134 0.000 2.487 106 D HA 0.224 4.864 4.640 0.000 0.000 0.243 106 D C 0.729 177.098 176.300 0.114 0.000 1.154 106 D CA 0.708 54.778 54.000 0.117 0.000 0.876 106 D CB 1.043 41.928 40.800 0.141 0.000 1.161 106 D HN 0.490 nan 8.370 nan 0.000 0.478 107 T N 0.235 114.837 114.554 0.079 0.000 2.849 107 T HA 0.637 4.987 4.350 0.000 0.000 0.284 107 T C 0.682 175.416 174.700 0.057 0.000 1.004 107 T CA 0.030 62.172 62.100 0.069 0.000 1.021 107 T CB 1.304 70.201 68.868 0.049 0.000 1.013 107 T HN 0.645 nan 8.240 nan 0.000 0.527 108 G N 1.192 110.023 108.800 0.051 0.000 2.525 108 G HA2 -0.048 3.912 3.960 0.000 0.000 0.685 108 G HA3 -0.048 3.912 3.960 0.000 0.000 0.685 108 G C -0.767 174.161 174.900 0.048 0.000 1.290 108 G CA -0.470 44.650 45.100 0.034 0.000 0.915 108 G HN 1.070 nan 8.290 nan 0.000 0.548 109 N N 1.274 119.994 118.700 0.032 0.000 2.645 109 N HA 0.354 5.094 4.740 0.000 0.000 0.233 109 N C -0.415 175.159 175.510 0.107 0.000 1.058 109 N CA -0.481 52.608 53.050 0.064 0.000 0.942 109 N CB -0.094 38.393 38.487 0.000 0.000 1.210 109 N HN 0.539 nan 8.380 nan 0.000 0.512 110 N N 1.174 119.893 118.700 0.032 0.000 2.417 110 N HA 0.265 5.005 4.740 0.000 0.000 0.300 110 N C -1.108 174.080 175.510 -0.536 0.000 1.102 110 N CA -0.483 52.422 53.050 -0.242 0.000 0.886 110 N CB 2.362 40.619 38.487 -0.383 0.000 1.203 110 N HN 0.150 nan 8.380 nan 0.000 0.496 111 V N 2.566 121.952 119.914 -0.881 0.000 2.472 111 V HA 0.462 4.582 4.120 0.000 0.000 0.290 111 V C -1.052 174.390 176.094 -1.087 0.000 1.037 111 V CA 0.047 61.700 62.300 -1.077 0.000 0.908 111 V CB 0.355 31.333 31.823 -1.408 0.000 0.985 111 V HN 0.596 nan 8.190 nan 0.000 0.454 112 Y N 4.046 124.068 120.300 -0.462 0.000 3.288 112 Y HA 0.785 5.335 4.550 0.000 0.000 0.283 112 Y C 1.333 177.018 175.900 -0.360 0.000 1.866 112 Y CA 0.325 58.162 58.100 -0.439 0.000 0.808 112 Y CB -0.274 37.820 38.460 -0.611 0.000 1.331 112 Y HN 0.928 nan 8.280 nan 0.000 0.664 113 G N 0.327 109.054 108.800 -0.122 0.000 2.591 113 G HA2 -0.302 3.658 3.960 0.000 0.000 0.278 113 G HA3 -0.302 3.658 3.960 0.000 0.000 0.278 113 G C 0.958 175.845 174.900 -0.023 0.000 1.293 113 G CA 0.064 45.068 45.100 -0.161 0.000 0.930 113 G HN 0.803 nan 8.290 nan 0.000 0.562 114 C N -0.018 119.245 119.300 -0.061 0.000 2.425 114 C HA -0.015 4.445 4.460 0.000 0.000 0.277 114 C C 3.022 177.792 174.990 -0.366 0.000 1.280 114 C CA 1.103 60.023 59.018 -0.164 0.000 1.744 114 C CB -1.419 26.315 27.740 -0.010 0.000 1.989 114 C HN 0.515 nan 8.230 nan 0.000 0.491 115 I N 1.673 122.005 120.570 -0.397 0.000 2.163 115 I HA -0.220 3.950 4.170 0.000 0.000 0.243 115 I C 2.551 178.409 176.117 -0.432 0.000 1.085 115 I CA 1.768 62.763 61.300 -0.510 0.000 1.347 115 I CB -1.391 36.292 38.000 -0.530 0.000 1.044 115 I HN 0.466 nan 8.210 nan 0.000 0.408 116 K N 0.525 120.696 120.400 -0.381 0.000 2.063 116 K HA -0.218 4.102 4.320 0.000 0.000 0.208 116 K C 2.123 178.574 176.600 -0.249 0.000 1.048 116 K CA 1.337 57.434 56.287 -0.316 0.000 0.928 116 K CB 0.058 32.378 32.500 -0.300 0.000 0.713 116 K HN 0.252 nan 8.250 nan 0.000 0.442 117 Q N 0.676 120.287 119.800 -0.315 0.000 2.124 117 Q HA -0.130 4.211 4.340 0.000 0.000 0.202 117 Q C 2.274 178.071 176.000 -0.338 0.000 0.977 117 Q CA 1.252 56.831 55.803 -0.373 0.000 0.850 117 Q CB -0.242 28.159 28.738 -0.562 0.000 0.901 117 Q HN 0.401 nan 8.270 nan 0.000 0.429 118 L N -0.699 120.307 121.223 -0.362 0.000 2.093 118 L HA -0.194 4.146 4.340 0.000 0.000 0.208 118 L C 2.385 179.115 176.870 -0.233 0.000 1.085 118 L CA 1.192 55.838 54.840 -0.322 0.000 0.755 118 L CB -0.558 41.282 42.059 -0.366 0.000 0.904 118 L HN 0.159 nan 8.230 nan 0.000 0.435 119 Y N 0.598 120.699 120.300 -0.332 0.000 2.181 119 Y HA -0.248 4.302 4.550 0.000 0.000 0.288 119 Y C 2.324 178.105 175.900 -0.199 0.000 1.146 119 Y CA 1.503 59.440 58.100 -0.272 0.000 1.164 119 Y CB -0.157 38.115 38.460 -0.314 0.000 0.982 119 Y HN -0.001 nan 8.280 nan 0.000 0.515 120 L N -0.500 120.630 121.223 -0.155 0.000 2.083 120 L HA -0.257 4.083 4.340 0.000 0.000 0.209 120 L C 2.355 179.085 176.870 -0.234 0.000 1.083 120 L CA 1.160 55.885 54.840 -0.192 0.000 0.752 120 L CB -0.570 41.405 42.059 -0.141 0.000 0.899 120 L HN 0.310 nan 8.230 nan 0.000 0.433 121 L N -0.536 120.548 121.223 -0.232 0.000 2.141 121 L HA -0.197 4.143 4.340 0.000 0.000 0.209 121 L C 2.480 179.233 176.870 -0.195 0.000 1.094 121 L CA 1.138 55.859 54.840 -0.198 0.000 0.763 121 L CB -0.414 41.528 42.059 -0.196 0.000 0.908 121 L HN 0.210 nan 8.230 nan 0.000 0.437 122 K N 0.242 120.489 120.400 -0.254 0.000 2.209 122 K HA -0.157 4.164 4.320 0.000 0.000 0.204 122 K C 1.971 178.427 176.600 -0.240 0.000 1.048 122 K CA 1.086 57.230 56.287 -0.238 0.000 0.940 122 K CB 0.030 32.355 32.500 -0.291 0.000 0.729 122 K HN 0.286 nan 8.250 nan 0.000 0.451 123 K N 0.167 120.392 120.400 -0.292 0.000 2.296 123 K HA -0.032 4.288 4.320 0.000 0.000 0.200 123 K C 1.996 178.515 176.600 -0.136 0.000 1.048 123 K CA 0.605 56.764 56.287 -0.213 0.000 0.966 123 K CB 0.255 32.624 32.500 -0.217 0.000 0.754 123 K HN 0.059 nan 8.250 nan 0.000 0.466 124 Q N 0.346 120.067 119.800 -0.131 0.000 2.187 124 Q HA -0.015 4.325 4.340 0.000 0.000 0.199 124 Q C 0.310 176.267 176.000 -0.071 0.000 0.957 124 Q CA 0.853 56.601 55.803 -0.092 0.000 0.857 124 Q CB 0.021 28.703 28.738 -0.093 0.000 0.929 124 Q HN 0.103 nan 8.270 nan 0.000 0.453 125 N N 0.493 119.149 118.700 -0.075 0.000 2.576 125 N HA 0.110 4.850 4.740 0.000 0.000 0.269 125 N C 0.083 175.562 175.510 -0.052 0.000 1.058 125 N CA -0.161 52.861 53.050 -0.046 0.000 0.860 125 N CB 0.720 39.192 38.487 -0.026 0.000 1.249 125 N HN -0.220 nan 8.380 nan 0.000 0.525 126 R N 1.687 122.161 120.500 -0.043 0.000 2.285 126 R HA -0.011 4.329 4.340 0.000 0.000 0.213 126 R C 0.625 176.910 176.300 -0.025 0.000 1.068 126 R CA 0.513 56.590 56.100 -0.039 0.000 1.004 126 R CB -0.580 29.702 30.300 -0.031 0.000 0.873 126 R HN 0.545 nan 8.270 nan 0.000 0.467 127 N N 0.191 118.881 118.700 -0.016 0.000 2.336 127 N HA -0.024 4.716 4.740 0.000 0.000 0.189 127 N C -0.533 174.943 175.510 -0.057 0.000 1.113 127 N CA -0.046 52.996 53.050 -0.014 0.000 0.858 127 N CB 0.222 38.728 38.487 0.033 0.000 0.970 127 N HN -0.027 nan 8.380 nan 0.000 0.471 128 L N 1.240 122.430 121.223 -0.055 0.000 2.283 128 L HA 0.395 4.735 4.340 0.000 0.000 0.287 128 L C -0.766 176.062 176.870 -0.071 0.000 1.073 128 L CA -0.310 54.484 54.840 -0.076 0.000 0.822 128 L CB 0.357 42.383 42.059 -0.054 0.000 1.186 128 L HN -0.159 nan 8.230 nan 0.000 0.436 129 K N 3.388 123.717 120.400 -0.119 0.000 2.130 129 K HA 0.650 4.970 4.320 0.000 0.000 0.268 129 K C -1.141 175.509 176.600 0.084 0.000 0.983 129 K CA -0.381 55.908 56.287 0.004 0.000 0.893 129 K CB 1.940 34.450 32.500 0.016 0.000 1.066 129 K HN 0.382 nan 8.250 nan 0.000 0.450 130 V N 4.537 124.544 119.914 0.154 0.000 2.378 130 V HA 0.399 4.519 4.120 0.000 0.000 0.288 130 V C -0.878 175.375 176.094 0.265 0.000 1.016 130 V CA -0.941 61.473 62.300 0.191 0.000 0.840 130 V CB 1.018 32.945 31.823 0.174 0.000 0.994 130 V HN 0.472 nan 8.190 nan 0.000 0.431 131 L N 4.944 126.249 121.223 0.138 0.000 2.331 131 L HA 0.583 4.923 4.340 0.000 0.000 0.275 131 L C -0.362 176.314 176.870 -0.323 0.000 1.022 131 L CA -0.516 54.311 54.840 -0.023 0.000 0.812 131 L CB 1.590 43.658 42.059 0.015 0.000 1.257 131 L HN 0.549 nan 8.230 nan 0.000 0.435 132 L N 1.504 122.309 121.223 -0.698 0.000 2.290 132 L HA 0.477 4.817 4.340 0.000 0.000 0.284 132 L C 0.149 176.903 176.870 -0.193 0.000 1.078 132 L CA 0.571 54.945 54.840 -0.777 0.000 0.815 132 L CB 1.133 42.598 42.059 -0.990 0.000 1.162 132 L HN 0.595 nan 8.230 nan 0.000 0.435 133 S N 5.812 121.514 115.700 0.005 0.000 2.457 133 S HA 0.657 5.127 4.470 0.000 0.000 0.289 133 S C -0.380 174.471 174.600 0.417 0.000 1.163 133 S CA -0.605 57.745 58.200 0.251 0.000 1.078 133 S CB 0.108 63.512 63.200 0.340 0.000 0.987 133 S HN 0.546 nan 8.310 nan 0.000 0.482 134 I N 4.837 125.658 120.570 0.417 0.000 2.378 134 I HA 0.655 4.825 4.170 0.000 0.000 0.291 134 I C 0.901 177.292 176.117 0.457 0.000 0.992 134 I CA -0.128 61.396 61.300 0.374 0.000 1.154 134 I CB 1.347 39.535 38.000 0.313 0.000 1.315 134 I HN 0.941 nan 8.210 nan 0.000 0.448 135 G N 4.113 113.040 108.800 0.211 0.000 2.541 135 G HA2 0.353 4.313 3.960 0.000 0.000 0.208 135 G HA3 0.353 4.313 3.960 0.000 0.000 0.208 135 G C 0.002 174.506 174.900 -0.661 0.000 1.191 135 G CA 0.045 45.194 45.100 0.081 0.000 1.217 135 G HN 1.576 nan 8.290 nan 0.000 0.566 136 G N -2.762 105.615 108.800 -0.705 0.000 2.661 136 G HA2 0.130 4.091 3.960 0.000 0.000 0.685 136 G HA3 0.130 4.091 3.960 0.000 0.000 0.685 136 G C 0.559 175.238 174.900 -0.367 0.000 1.298 136 G CA 0.546 44.975 45.100 -1.118 0.000 0.855 136 G HN 1.570 nan 8.290 nan 0.000 0.560 137 W N -0.063 120.977 121.300 -0.432 0.000 2.338 137 W HA -0.038 4.622 4.660 0.000 0.000 0.304 137 W C 2.801 179.133 176.519 -0.311 0.000 1.212 137 W CA 2.236 59.388 57.345 -0.322 0.000 1.264 137 W CB -1.689 27.610 29.460 -0.267 0.000 1.142 137 W HN 0.658 nan 8.180 nan 0.000 0.512 138 T N -0.664 113.773 114.554 -0.195 0.000 2.812 138 T HA -0.176 4.174 4.350 0.000 0.000 0.264 138 T C 1.415 175.997 174.700 -0.196 0.000 1.042 138 T CA 1.434 63.361 62.100 -0.288 0.000 1.140 138 T CB -0.486 68.038 68.868 -0.573 0.000 0.870 138 T HN -0.002 nan 8.240 nan 0.000 0.445 139 Y N 1.018 121.205 120.300 -0.189 0.000 2.500 139 Y HA 0.356 4.906 4.550 0.000 0.000 0.270 139 Y C 2.626 178.338 175.900 -0.313 0.000 1.134 139 Y CA -1.051 56.895 58.100 -0.257 0.000 1.293 139 Y CB -0.794 37.469 38.460 -0.327 0.000 1.063 139 Y HN 0.089 nan 8.280 nan 0.000 0.534 140 S N 0.868 116.536 115.700 -0.053 0.000 2.420 140 S HA -0.127 4.343 4.470 0.000 0.000 0.237 140 S C -0.638 173.921 174.600 -0.067 0.000 1.023 140 S CA 1.269 59.493 58.200 0.040 0.000 0.991 140 S CB -0.979 62.303 63.200 0.137 0.000 0.792 140 S HN 0.359 nan 8.310 nan 0.000 0.488 141 P HA 0.015 nan 4.420 nan 0.000 0.225 141 P C 0.767 177.982 177.300 -0.142 0.000 1.148 141 P CA 0.769 63.831 63.100 -0.063 0.000 0.779 141 P CB -0.066 31.614 31.700 -0.033 0.000 0.780 142 N N -1.835 116.715 118.700 -0.251 0.000 2.463 142 N HA 0.026 4.766 4.740 0.000 0.000 0.181 142 N C 1.197 176.457 175.510 -0.417 0.000 1.078 142 N CA 0.557 53.426 53.050 -0.301 0.000 0.902 142 N CB -0.488 37.811 38.487 -0.313 0.000 0.970 142 N HN 0.170 nan 8.380 nan 0.000 0.451 143 F N 1.884 121.492 119.950 -0.569 0.000 2.084 143 F HA -0.036 4.491 4.527 0.000 0.000 0.296 143 F C 2.470 177.735 175.800 -0.892 0.000 1.111 143 F CA 0.898 58.289 58.000 -1.015 0.000 1.224 143 F CB -0.900 36.730 39.000 -2.283 0.000 0.991 143 F HN -0.010 nan 8.300 nan 0.000 0.471 144 A N 0.853 123.402 122.820 -0.452 0.000 1.884 144 A HA -0.212 4.108 4.320 0.000 0.000 0.219 144 A C 0.010 177.582 177.584 -0.021 0.000 1.197 144 A CA 2.337 54.349 52.037 -0.041 0.000 0.637 144 A CB -2.274 16.808 19.000 0.137 0.000 0.827 144 A HN 0.295 nan 8.150 nan 0.000 0.450 145 P HA -0.079 nan 4.420 nan 0.000 0.216 145 P C 1.644 178.933 177.300 -0.018 0.000 1.153 145 P CA 1.859 64.948 63.100 -0.018 0.000 0.844 145 P CB -0.225 31.459 31.700 -0.027 0.000 0.787 146 A N 0.925 123.714 122.820 -0.052 0.000 1.908 146 A HA -0.076 4.244 4.320 0.000 0.000 0.218 146 A C 2.412 180.011 177.584 0.026 0.000 1.181 146 A CA 2.324 54.361 52.037 0.000 0.000 0.627 146 A CB -1.543 17.466 19.000 0.014 0.000 0.818 146 A HN 0.263 nan 8.150 nan 0.000 0.445 147 A N -0.052 122.761 122.820 -0.011 0.000 2.251 147 A HA 0.209 4.529 4.320 0.000 0.000 0.209 147 A C 2.157 179.791 177.584 0.083 0.000 1.187 147 A CA 1.260 53.319 52.037 0.035 0.000 0.823 147 A CB -0.684 18.359 19.000 0.070 0.000 0.846 147 A HN 0.893 nan 8.150 nan 0.000 0.486 148 S N -0.068 115.675 115.700 0.071 0.000 2.447 148 S HA -0.040 4.430 4.470 0.000 0.000 0.233 148 S C 1.060 175.700 174.600 0.066 0.000 1.006 148 S CA 1.154 59.401 58.200 0.078 0.000 0.957 148 S CB -0.843 62.395 63.200 0.063 0.000 0.773 148 S HN 0.791 nan 8.310 nan 0.000 0.507 149 T N -1.990 112.599 114.554 0.058 0.000 2.924 149 T HA 0.504 4.854 4.350 0.000 0.000 0.291 149 T C 0.226 174.961 174.700 0.058 0.000 1.045 149 T CA -0.363 61.769 62.100 0.054 0.000 1.015 149 T CB 1.764 70.659 68.868 0.045 0.000 1.103 149 T HN -0.027 nan 8.240 nan 0.000 0.496 150 D N 1.294 121.726 120.400 0.054 0.000 2.117 150 D HA -0.068 4.572 4.640 0.000 0.000 0.197 150 D C 2.253 178.588 176.300 0.059 0.000 0.987 150 D CA 1.887 55.920 54.000 0.055 0.000 0.829 150 D CB -0.364 40.465 40.800 0.048 0.000 0.961 150 D HN 0.736 nan 8.370 nan 0.000 0.460 151 A N -0.037 122.815 122.820 0.053 0.000 1.902 151 A HA 0.012 4.332 4.320 0.000 0.000 0.217 151 A C 2.362 179.987 177.584 0.070 0.000 1.181 151 A CA 2.002 54.072 52.037 0.054 0.000 0.623 151 A CB -1.325 17.701 19.000 0.042 0.000 0.818 151 A HN 0.373 nan 8.150 nan 0.000 0.443 152 G N -0.543 108.300 108.800 0.072 0.000 2.421 152 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 152 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 152 G C 1.767 176.750 174.900 0.138 0.000 1.171 152 G CA 0.862 46.018 45.100 0.094 0.000 0.775 152 G HN 0.562 nan 8.290 nan 0.000 0.543 153 R N 0.416 120.980 120.500 0.106 0.000 2.081 153 R HA -0.029 4.311 4.340 0.000 0.000 0.235 153 R C 2.652 179.043 176.300 0.152 0.000 1.131 153 R CA 1.437 57.598 56.100 0.101 0.000 0.960 153 R CB -0.273 30.064 30.300 0.062 0.000 0.856 153 R HN 0.298 nan 8.270 nan 0.000 0.436 154 K N 0.191 120.663 120.400 0.120 0.000 2.097 154 K HA -0.141 4.180 4.320 0.000 0.000 0.206 154 K C 1.856 178.537 176.600 0.135 0.000 1.049 154 K CA 1.422 57.779 56.287 0.117 0.000 0.933 154 K CB -0.180 32.371 32.500 0.084 0.000 0.717 154 K HN 0.055 nan 8.250 nan 0.000 0.442 155 N N 0.577 119.357 118.700 0.133 0.000 2.270 155 N HA -0.136 4.604 4.740 0.000 0.000 0.181 155 N C 1.468 177.069 175.510 0.150 0.000 1.016 155 N CA 0.697 53.814 53.050 0.111 0.000 0.870 155 N CB -0.119 38.416 38.487 0.080 0.000 0.979 155 N HN 0.070 nan 8.380 nan 0.000 0.431 156 F N 1.228 121.205 119.950 0.045 0.000 2.046 156 F HA -0.121 4.406 4.527 0.000 0.000 0.297 156 F C 2.183 178.018 175.800 0.058 0.000 1.123 156 F CA 1.854 59.887 58.000 0.055 0.000 1.199 156 F CB -0.897 38.150 39.000 0.079 0.000 0.972 156 F HN 0.102 nan 8.300 nan 0.000 0.474 157 A N 0.059 123.149 122.820 0.450 0.000 1.883 157 A HA -0.287 4.033 4.320 0.000 0.000 0.217 157 A C 2.326 179.992 177.584 0.137 0.000 1.186 157 A CA 2.151 54.364 52.037 0.292 0.000 0.624 157 A CB -1.010 18.121 19.000 0.219 0.000 0.822 157 A HN 0.509 nan 8.150 nan 0.000 0.444 158 K N -0.670 119.794 120.400 0.107 0.000 2.026 158 K HA -0.167 4.153 4.320 0.000 0.000 0.208 158 K C 2.202 178.811 176.600 0.014 0.000 1.048 158 K CA 2.112 58.434 56.287 0.058 0.000 0.929 158 K CB -0.337 32.197 32.500 0.057 0.000 0.713 158 K HN 0.669 nan 8.250 nan 0.000 0.439 159 T N -1.633 112.919 114.554 -0.004 0.000 2.857 159 T HA 0.032 4.382 4.350 0.000 0.000 0.266 159 T C 2.030 176.687 174.700 -0.072 0.000 1.048 159 T CA 0.854 62.929 62.100 -0.041 0.000 1.139 159 T CB -0.313 68.524 68.868 -0.052 0.000 0.874 159 T HN 0.235 nan 8.240 nan 0.000 0.455 160 A N 1.337 124.091 122.820 -0.110 0.000 1.877 160 A HA 0.063 4.383 4.320 0.000 0.000 0.216 160 A C 2.604 180.145 177.584 -0.071 0.000 1.186 160 A CA 1.629 53.596 52.037 -0.117 0.000 0.620 160 A CB -1.122 17.797 19.000 -0.134 0.000 0.822 160 A HN 0.414 nan 8.150 nan 0.000 0.443 161 V N 0.331 120.207 119.914 -0.063 0.000 2.626 161 V HA -0.204 3.916 4.120 0.000 0.000 0.252 161 V C 2.515 178.485 176.094 -0.206 0.000 1.067 161 V CA 2.274 64.487 62.300 -0.145 0.000 1.081 161 V CB -0.629 31.137 31.823 -0.095 0.000 0.686 161 V HN 0.637 nan 8.190 nan 0.000 0.468 162 K N 0.847 121.179 120.400 -0.114 0.000 2.057 162 K HA -0.089 4.231 4.320 0.000 0.000 0.206 162 K C 1.869 178.414 176.600 -0.091 0.000 1.050 162 K CA 1.593 57.817 56.287 -0.104 0.000 0.935 162 K CB -0.554 31.913 32.500 -0.054 0.000 0.715 162 K HN 0.413 nan 8.250 nan 0.000 0.439 163 L N 0.347 121.546 121.223 -0.041 0.000 2.046 163 L HA -0.141 4.199 4.340 0.000 0.000 0.208 163 L C 2.472 179.369 176.870 0.045 0.000 1.077 163 L CA 1.227 56.090 54.840 0.039 0.000 0.747 163 L CB -0.539 41.582 42.059 0.104 0.000 0.896 163 L HN 0.241 nan 8.230 nan 0.000 0.432 164 L N 0.181 121.414 121.223 0.017 0.000 2.012 164 L HA -0.290 4.050 4.340 0.000 0.000 0.210 164 L C 2.866 179.611 176.870 -0.209 0.000 1.073 164 L CA 1.868 56.697 54.840 -0.018 0.000 0.748 164 L CB -0.341 41.608 42.059 -0.183 0.000 0.891 164 L HN 0.414 nan 8.230 nan 0.000 0.431 165 Q N -1.684 117.916 119.800 -0.333 0.000 2.224 165 Q HA -0.194 4.146 4.340 0.000 0.000 0.203 165 Q C 1.239 177.210 176.000 -0.048 0.000 0.970 165 Q CA 1.633 57.299 55.803 -0.227 0.000 0.865 165 Q CB -0.240 28.266 28.738 -0.386 0.000 0.922 165 Q HN 0.491 nan 8.270 nan 0.000 0.445 166 D N 0.965 121.291 120.400 -0.125 0.000 2.201 166 D HA 0.070 4.710 4.640 0.000 0.000 0.209 166 D C 1.889 178.107 176.300 -0.135 0.000 0.961 166 D CA 0.715 54.656 54.000 -0.098 0.000 0.861 166 D CB 0.190 40.939 40.800 -0.085 0.000 0.997 166 D HN 0.256 nan 8.370 nan 0.000 0.486 167 L N -0.371 120.666 121.223 -0.309 0.000 2.558 167 L HA 0.228 4.568 4.340 0.000 0.000 0.225 167 L C 1.146 177.402 176.870 -1.024 0.000 1.128 167 L CA 0.398 54.862 54.840 -0.626 0.000 0.868 167 L CB -0.011 41.635 42.059 -0.690 0.000 1.006 167 L HN 0.083 nan 8.230 nan 0.000 0.454 168 G N 0.043 108.144 108.800 -1.165 0.000 2.171 168 G HA2 -0.263 3.697 3.960 0.000 0.000 0.238 168 G HA3 -0.263 3.697 3.960 0.000 0.000 0.238 168 G C -0.086 174.285 174.900 -0.881 0.000 1.039 168 G CA -0.479 43.617 45.100 -1.673 0.000 0.759 168 G HN 0.084 nan 8.290 nan 0.000 0.501 169 F N 0.149 119.898 119.950 -0.335 0.000 2.370 169 F HA 0.450 4.977 4.527 0.000 0.000 0.324 169 F C 1.363 177.238 175.800 0.124 0.000 1.116 169 F CA -0.891 57.061 58.000 -0.080 0.000 1.123 169 F CB 0.729 39.675 39.000 -0.091 0.000 1.238 169 F HN 0.017 nan 8.300 nan 0.000 0.536 170 D N 0.331 120.986 120.400 0.424 0.000 2.369 170 D HA 0.297 4.937 4.640 0.000 0.000 0.211 170 D C 0.760 177.329 176.300 0.449 0.000 1.077 170 D CA 0.503 54.806 54.000 0.505 0.000 0.842 170 D CB 0.768 41.795 40.800 0.379 0.000 0.947 170 D HN 0.674 nan 8.370 nan 0.000 0.509 171 G N 0.195 109.143 108.800 0.247 0.000 2.327 171 G HA2 0.364 4.324 3.960 0.000 0.000 0.291 171 G HA3 0.364 4.324 3.960 0.000 0.000 0.291 171 G C -2.064 172.851 174.900 0.024 0.000 1.290 171 G CA -0.876 44.310 45.100 0.143 0.000 0.857 171 G HN 0.035 nan 8.290 nan 0.000 0.520 172 L N 0.256 121.482 121.223 0.004 0.000 2.408 172 L HA 0.628 4.968 4.340 0.000 0.000 0.268 172 L C -1.435 175.433 176.870 -0.004 0.000 0.986 172 L CA -0.816 54.016 54.840 -0.013 0.000 0.820 172 L CB 2.484 44.568 42.059 0.042 0.000 1.303 172 L HN 0.682 nan 8.230 nan 0.000 0.411 173 D N 2.674 123.091 120.400 0.028 0.000 2.391 173 D HA 0.572 5.212 4.640 0.000 0.000 0.245 173 D C -1.065 175.354 176.300 0.197 0.000 1.069 173 D CA -0.204 53.829 54.000 0.055 0.000 0.831 173 D CB 1.484 42.312 40.800 0.046 0.000 1.204 173 D HN 0.328 nan 8.370 nan 0.000 0.503 174 I N 2.991 123.686 120.570 0.209 0.000 2.362 174 I HA 0.288 4.459 4.170 0.000 0.000 0.289 174 I C -0.744 175.536 176.117 0.271 0.000 0.994 174 I CA -0.797 60.691 61.300 0.312 0.000 1.158 174 I CB 1.664 39.869 38.000 0.341 0.000 1.315 174 I HN 0.281 nan 8.210 nan 0.000 0.451 175 D N 6.558 127.138 120.400 0.299 0.000 2.458 175 D HA 0.140 4.780 4.640 0.000 0.000 0.258 175 D C -1.061 175.312 176.300 0.121 0.000 1.134 175 D CA -0.153 53.990 54.000 0.239 0.000 0.915 175 D CB 0.818 41.818 40.800 0.332 0.000 1.028 175 D HN 0.338 nan 8.370 nan 0.000 0.508 176 W N 2.640 123.691 121.300 -0.415 0.000 2.278 176 W HA 0.387 5.047 4.660 0.000 0.000 0.317 176 W C -0.812 175.480 176.519 -0.378 0.000 1.030 176 W CA -1.141 55.788 57.345 -0.694 0.000 1.334 176 W CB 0.418 28.917 29.460 -1.602 0.000 1.215 176 W HN 0.088 nan 8.180 nan 0.000 0.405 177 E N 5.817 126.029 120.200 0.019 0.000 2.173 177 E HA 0.348 4.698 4.350 0.000 0.000 0.249 177 E C -1.441 175.004 176.600 -0.257 0.000 0.923 177 E CA -0.090 55.864 56.400 -0.743 0.000 0.754 177 E CB 0.784 29.867 29.700 -1.027 0.000 1.177 177 E HN 0.236 nan 8.360 nan 0.000 0.430 178 Y N 0.599 121.031 120.300 0.219 0.000 2.609 178 Y HA 0.399 4.949 4.550 0.000 0.000 0.336 178 Y C -2.385 173.396 175.900 -0.199 0.000 1.129 178 Y CA -2.955 55.131 58.100 -0.024 0.000 1.040 178 Y CB 1.245 39.663 38.460 -0.070 0.000 1.310 178 Y HN 0.258 nan 8.280 nan 0.000 0.460 179 P HA 0.103 nan 4.420 nan 0.000 0.264 179 P C -0.174 177.043 177.300 -0.138 0.000 1.193 179 P CA 0.367 63.111 63.100 -0.594 0.000 0.763 179 P CB 0.646 31.838 31.700 -0.847 0.000 0.810 180 E N 1.679 121.880 120.200 0.001 0.000 2.452 180 E HA 0.032 4.382 4.350 0.000 0.000 0.197 180 E C 0.251 176.846 176.600 -0.007 0.000 1.022 180 E CA 0.218 56.632 56.400 0.023 0.000 0.890 180 E CB 0.023 29.771 29.700 0.080 0.000 0.918 180 E HN 0.561 nan 8.360 nan 0.000 0.496 181 N N -1.033 117.651 118.700 -0.027 0.000 3.106 181 N HA -0.004 4.736 4.740 0.000 0.000 0.253 181 N C -0.201 175.277 175.510 -0.053 0.000 1.506 181 N CA -0.600 52.437 53.050 -0.023 0.000 0.876 181 N CB 0.515 39.009 38.487 0.013 0.000 1.452 181 N HN -0.254 nan 8.380 nan 0.000 0.542 182 D N -0.938 119.449 120.400 -0.020 0.000 2.123 182 D HA -0.219 4.421 4.640 0.000 0.000 0.196 182 D C 1.476 177.771 176.300 -0.008 0.000 0.992 182 D CA 1.729 55.723 54.000 -0.009 0.000 0.833 182 D CB 0.220 41.069 40.800 0.081 0.000 0.954 182 D HN 0.576 nan 8.370 nan 0.000 0.455 183 Q N 0.231 120.047 119.800 0.027 0.000 2.050 183 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 183 Q C 2.107 178.139 176.000 0.053 0.000 0.980 183 Q CA 1.697 57.532 55.803 0.053 0.000 0.840 183 Q CB -0.224 28.553 28.738 0.065 0.000 0.898 183 Q HN 0.450 nan 8.270 nan 0.000 0.424 184 Q N -0.783 119.042 119.800 0.040 0.000 2.079 184 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 184 Q C 2.082 178.003 176.000 -0.131 0.000 0.974 184 Q CA 1.255 57.098 55.803 0.066 0.000 0.840 184 Q CB -0.288 28.506 28.738 0.092 0.000 0.898 184 Q HN 0.503 nan 8.270 nan 0.000 0.430 185 A N 1.457 124.130 122.820 -0.245 0.000 1.908 185 A HA -0.264 4.056 4.320 0.000 0.000 0.218 185 A C 1.685 179.115 177.584 -0.257 0.000 1.181 185 A CA 1.948 53.752 52.037 -0.389 0.000 0.627 185 A CB -0.789 17.782 19.000 -0.715 0.000 0.818 185 A HN 0.408 nan 8.150 nan 0.000 0.445 186 N N -0.261 118.368 118.700 -0.118 0.000 2.106 186 N HA -0.134 4.606 4.740 0.000 0.000 0.188 186 N C 1.118 176.690 175.510 0.104 0.000 1.029 186 N CA 1.294 54.398 53.050 0.090 0.000 0.848 186 N CB -0.160 38.414 38.487 0.145 0.000 1.007 186 N HN 0.406 nan 8.380 nan 0.000 0.423 187 D N 0.274 120.747 120.400 0.122 0.000 2.144 187 D HA -0.146 4.494 4.640 0.000 0.000 0.199 187 D C 1.607 178.064 176.300 0.262 0.000 0.984 187 D CA 0.571 54.680 54.000 0.181 0.000 0.834 187 D CB -0.299 40.637 40.800 0.227 0.000 0.955 187 D HN 0.170 nan 8.370 nan 0.000 0.465 188 F N 1.774 121.738 119.950 0.024 0.000 2.095 188 F HA -0.183 4.344 4.527 0.000 0.000 0.298 188 F C 2.228 178.000 175.800 -0.046 0.000 1.104 188 F CA 0.578 58.567 58.000 -0.018 0.000 1.232 188 F CB -0.725 38.061 39.000 -0.357 0.000 0.987 188 F HN -0.205 nan 8.300 nan 0.000 0.475 189 V N 0.731 120.662 119.914 0.028 0.000 2.343 189 V HA -0.316 3.804 4.120 0.000 0.000 0.247 189 V C 2.674 178.769 176.094 0.002 0.000 1.051 189 V CA 1.862 64.128 62.300 -0.058 0.000 1.036 189 V CB -0.757 31.077 31.823 0.019 0.000 0.654 189 V HN 0.314 nan 8.190 nan 0.000 0.451 190 L N -0.937 120.322 121.223 0.061 0.000 2.083 190 L HA -0.187 4.153 4.340 0.000 0.000 0.209 190 L C 2.454 179.354 176.870 0.050 0.000 1.083 190 L CA 1.174 56.049 54.840 0.059 0.000 0.752 190 L CB -0.607 41.497 42.059 0.076 0.000 0.899 190 L HN 0.350 nan 8.230 nan 0.000 0.433 191 L N 0.055 121.319 121.223 0.068 0.000 1.994 191 L HA -0.206 4.134 4.340 0.000 0.000 0.208 191 L C 2.376 179.245 176.870 -0.002 0.000 1.071 191 L CA 1.726 56.573 54.840 0.012 0.000 0.745 191 L CB -0.491 41.576 42.059 0.013 0.000 0.892 191 L HN 0.076 nan 8.230 nan 0.000 0.431 192 L N -0.411 120.803 121.223 -0.016 0.000 2.043 192 L HA -0.290 4.050 4.340 0.000 0.000 0.212 192 L C 2.670 179.529 176.870 -0.019 0.000 1.075 192 L CA 1.945 56.748 54.840 -0.062 0.000 0.752 192 L CB -0.627 41.304 42.059 -0.212 0.000 0.891 192 L HN 0.354 nan 8.230 nan 0.000 0.432 193 K N 0.077 120.472 120.400 -0.008 0.000 2.057 193 K HA -0.246 4.074 4.320 0.000 0.000 0.207 193 K C 2.072 178.698 176.600 0.044 0.000 1.049 193 K CA 1.498 57.795 56.287 0.018 0.000 0.931 193 K CB 0.053 32.566 32.500 0.022 0.000 0.714 193 K HN 0.029 nan 8.250 nan 0.000 0.440 194 E N 0.140 120.371 120.200 0.052 0.000 2.077 194 E HA -0.128 4.222 4.350 0.000 0.000 0.193 194 E C 1.777 178.438 176.600 0.101 0.000 0.989 194 E CA 1.163 57.609 56.400 0.076 0.000 0.800 194 E CB -0.046 29.702 29.700 0.081 0.000 0.746 194 E HN 0.154 nan 8.360 nan 0.000 0.452 195 V N 0.307 120.285 119.914 0.107 0.000 2.307 195 V HA -0.207 3.913 4.120 0.000 0.000 0.245 195 V C 2.402 178.561 176.094 0.108 0.000 1.045 195 V CA 1.840 64.224 62.300 0.139 0.000 1.024 195 V CB -0.496 31.428 31.823 0.168 0.000 0.651 195 V HN 0.157 nan 8.190 nan 0.000 0.449 196 R N 0.770 121.318 120.500 0.079 0.000 2.103 196 R HA -0.166 4.174 4.340 0.000 0.000 0.242 196 R C 2.270 178.631 176.300 0.101 0.000 1.142 196 R CA 2.515 58.664 56.100 0.081 0.000 0.960 196 R CB -1.233 29.102 30.300 0.059 0.000 0.858 196 R HN 0.524 nan 8.270 nan 0.000 0.439 197 T N 0.059 114.668 114.554 0.092 0.000 2.746 197 T HA -0.070 4.281 4.350 0.000 0.000 0.267 197 T C 1.753 176.522 174.700 0.114 0.000 1.039 197 T CA 1.415 63.573 62.100 0.095 0.000 1.142 197 T CB -0.445 68.471 68.868 0.080 0.000 0.866 197 T HN 0.440 nan 8.240 nan 0.000 0.444 198 A N 1.100 123.992 122.820 0.120 0.000 1.930 198 A HA 0.063 4.383 4.320 0.000 0.000 0.217 198 A C 2.293 179.982 177.584 0.174 0.000 1.175 198 A CA 1.041 53.158 52.037 0.133 0.000 0.627 198 A CB -0.789 18.283 19.000 0.120 0.000 0.815 198 A HN 0.456 nan 8.150 nan 0.000 0.443 199 L N -0.411 120.915 121.223 0.173 0.000 2.017 199 L HA -0.210 4.130 4.340 0.000 0.000 0.208 199 L C 2.137 179.197 176.870 0.318 0.000 1.073 199 L CA 1.551 56.538 54.840 0.245 0.000 0.745 199 L CB -0.662 41.523 42.059 0.210 0.000 0.894 199 L HN 0.316 nan 8.230 nan 0.000 0.432 200 D N -0.509 120.022 120.400 0.218 0.000 2.117 200 D HA -0.141 4.499 4.640 0.000 0.000 0.197 200 D C 2.394 178.788 176.300 0.157 0.000 0.987 200 D CA 1.375 55.484 54.000 0.182 0.000 0.829 200 D CB -0.068 40.814 40.800 0.136 0.000 0.961 200 D HN 0.169 nan 8.370 nan 0.000 0.460 201 S N -0.038 115.752 115.700 0.151 0.000 2.356 201 S HA -0.186 4.284 4.470 0.000 0.000 0.223 201 S C 1.875 176.551 174.600 0.128 0.000 1.032 201 S CA 0.758 59.029 58.200 0.119 0.000 1.005 201 S CB -0.491 62.779 63.200 0.116 0.000 0.867 201 S HN 0.357 nan 8.310 nan 0.000 0.449 202 Y N 2.193 122.553 120.300 0.100 0.000 2.128 202 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 202 Y C 2.745 178.737 175.900 0.153 0.000 1.154 202 Y CA 1.629 59.789 58.100 0.099 0.000 1.149 202 Y CB -0.842 37.659 38.460 0.068 0.000 0.976 202 Y HN 0.255 nan 8.280 nan 0.000 0.505 203 S N 0.010 115.787 115.700 0.129 0.000 2.368 203 S HA -0.188 4.282 4.470 0.000 0.000 0.225 203 S C 2.290 176.847 174.600 -0.072 0.000 1.030 203 S CA 1.316 59.565 58.200 0.082 0.000 0.999 203 S CB -0.925 62.404 63.200 0.214 0.000 0.844 203 S HN 0.660 nan 8.310 nan 0.000 0.459 204 A N 0.857 123.664 122.820 -0.021 0.000 1.978 204 A HA 0.158 4.478 4.320 0.000 0.000 0.220 204 A C 2.321 179.861 177.584 -0.073 0.000 1.170 204 A CA 1.940 53.958 52.037 -0.033 0.000 0.636 204 A CB -1.030 17.971 19.000 0.003 0.000 0.810 204 A HN 0.764 nan 8.150 nan 0.000 0.448 205 A N -1.265 121.486 122.820 -0.115 0.000 1.997 205 A HA 0.076 4.396 4.320 0.000 0.000 0.212 205 A C 1.588 179.056 177.584 -0.194 0.000 1.178 205 A CA 1.060 53.022 52.037 -0.124 0.000 0.698 205 A CB -0.009 18.940 19.000 -0.085 0.000 0.842 205 A HN 0.505 nan 8.150 nan 0.000 0.458 206 N N -1.432 117.043 118.700 -0.375 0.000 2.143 206 N HA 0.257 4.997 4.740 0.000 0.000 0.222 206 N C 0.433 175.760 175.510 -0.306 0.000 1.264 206 N CA 0.851 53.672 53.050 -0.382 0.000 0.897 206 N CB 1.216 39.371 38.487 -0.554 0.000 1.092 206 N HN 0.365 nan 8.380 nan 0.000 0.516 207 A N 0.006 122.680 122.820 -0.243 0.000 2.605 207 A HA 0.524 4.844 4.320 0.000 0.000 0.292 207 A C 1.144 178.658 177.584 -0.116 0.000 1.055 207 A CA 0.166 52.135 52.037 -0.113 0.000 0.969 207 A CB -0.143 18.896 19.000 0.064 0.000 1.236 207 A HN 0.091 nan 8.150 nan 0.000 0.534 208 G N -0.480 108.257 108.800 -0.106 0.000 2.379 208 G HA2 0.099 4.059 3.960 0.000 0.000 0.297 208 G HA3 0.099 4.059 3.960 0.000 0.000 0.297 208 G C 1.559 176.412 174.900 -0.078 0.000 1.004 208 G CA 1.165 46.217 45.100 -0.080 0.000 0.921 208 G HN 2.195 nan 8.290 nan 0.000 0.511 209 G N -1.671 107.081 108.800 -0.080 0.000 2.179 209 G HA2 -0.147 3.813 3.960 0.000 0.000 0.260 209 G HA3 -0.147 3.813 3.960 0.000 0.000 0.260 209 G C 0.485 175.317 174.900 -0.114 0.000 0.977 209 G CA 1.137 46.198 45.100 -0.065 0.000 0.641 209 G HN 1.944 nan 8.290 nan 0.000 0.533 210 Q N 0.494 120.166 119.800 -0.215 0.000 2.304 210 Q HA 0.222 4.562 4.340 0.000 0.000 0.315 210 Q C 0.300 176.016 176.000 -0.473 0.000 1.075 210 Q CA 0.354 55.937 55.803 -0.367 0.000 0.988 210 Q CB 0.094 28.495 28.738 -0.561 0.000 1.146 210 Q HN 0.625 nan 8.270 nan 0.000 0.383 211 H N 4.851 123.706 119.070 -0.358 0.000 3.004 211 H HA 0.249 4.805 4.556 0.000 0.000 0.267 211 H C -1.121 174.067 175.328 -0.232 0.000 1.165 211 H CA -0.355 55.559 56.048 -0.224 0.000 1.450 211 H CB -0.310 29.407 29.762 -0.075 0.000 1.488 211 H HN 0.458 nan 8.280 nan 0.000 0.478 212 F N 4.482 124.272 119.950 -0.267 0.000 2.389 212 F HA 0.203 4.730 4.527 0.000 0.000 0.337 212 F C 0.232 175.796 175.800 -0.394 0.000 1.112 212 F CA -0.549 57.344 58.000 -0.179 0.000 1.192 212 F CB 0.551 39.550 39.000 -0.001 0.000 1.185 212 F HN 0.379 nan 8.300 nan 0.000 0.552 213 L N 3.154 124.405 121.223 0.048 0.000 2.379 213 L HA 0.542 4.882 4.340 0.000 0.000 0.269 213 L C -0.859 175.993 176.870 -0.031 0.000 1.084 213 L CA -0.936 53.892 54.840 -0.019 0.000 0.802 213 L CB 1.272 43.392 42.059 0.101 0.000 1.175 213 L HN 0.409 nan 8.230 nan 0.000 0.448 214 L N 1.930 123.096 121.223 -0.096 0.000 2.482 214 L HA 0.628 4.968 4.340 0.000 0.000 0.269 214 L C -0.305 176.402 176.870 -0.271 0.000 0.967 214 L CA 0.186 54.955 54.840 -0.118 0.000 0.851 214 L CB 1.832 43.853 42.059 -0.062 0.000 1.242 214 L HN 0.788 nan 8.230 nan 0.000 0.404 215 T N 1.777 116.134 114.554 -0.328 0.000 2.831 215 T HA 0.930 5.280 4.350 0.000 0.000 0.287 215 T C -0.597 173.925 174.700 -0.297 0.000 1.070 215 T CA -0.183 61.616 62.100 -0.502 0.000 1.010 215 T CB 1.687 70.070 68.868 -0.808 0.000 1.264 215 T HN 1.143 nan 8.240 nan 0.000 0.532 216 V N -2.320 117.420 119.914 -0.289 0.000 3.087 216 V HA 0.944 5.065 4.120 0.000 0.000 0.306 216 V C -0.226 175.909 176.094 0.069 0.000 1.187 216 V CA -1.300 60.952 62.300 -0.081 0.000 0.999 216 V CB 1.136 32.856 31.823 -0.171 0.000 1.049 216 V HN 1.520 nan 8.190 nan 0.000 0.431 217 A N 2.341 125.291 122.820 0.216 0.000 2.363 217 A HA 0.836 5.156 4.320 0.000 0.000 0.270 217 A C 0.326 178.087 177.584 0.295 0.000 1.121 217 A CA -0.187 52.029 52.037 0.297 0.000 0.800 217 A CB 0.342 19.568 19.000 0.378 0.000 1.052 217 A HN 1.267 nan 8.150 nan 0.000 0.493 218 S N 3.566 119.451 115.700 0.309 0.000 2.513 218 S HA 0.703 5.173 4.470 0.000 0.000 0.299 218 S C -2.798 172.013 174.600 0.351 0.000 1.087 218 S CA -1.168 57.266 58.200 0.391 0.000 1.012 218 S CB 1.734 65.197 63.200 0.439 0.000 1.044 218 S HN 0.699 nan 8.310 nan 0.000 0.485 219 P HA 0.292 nan 4.420 nan 0.000 0.274 219 P C -0.225 177.211 177.300 0.225 0.000 1.231 219 P CA -0.368 62.896 63.100 0.272 0.000 0.790 219 P CB 1.036 32.782 31.700 0.076 0.000 0.951 220 A N 2.479 125.358 122.820 0.098 0.000 2.252 220 A HA 0.310 4.630 4.320 0.000 0.000 0.213 220 A C 1.333 178.874 177.584 -0.071 0.000 1.188 220 A CA 0.426 52.512 52.037 0.082 0.000 0.863 220 A CB -0.661 18.438 19.000 0.165 0.000 0.893 220 A HN 0.626 nan 8.150 nan 0.000 0.495 221 G N 0.859 109.548 108.800 -0.185 0.000 2.354 221 G HA2 0.407 4.367 3.960 0.000 0.000 0.266 221 G HA3 0.407 4.367 3.960 0.000 0.000 0.266 221 G C -1.445 173.421 174.900 -0.057 0.000 1.242 221 G CA -0.771 44.239 45.100 -0.149 0.000 0.923 221 G HN 0.071 nan 8.290 nan 0.000 0.476 222 P HA -0.157 nan 4.420 nan 0.000 0.216 222 P C 1.341 178.596 177.300 -0.076 0.000 1.157 222 P CA 1.131 64.206 63.100 -0.042 0.000 0.880 222 P CB 0.328 32.018 31.700 -0.018 0.000 0.791 223 D N -0.715 119.653 120.400 -0.053 0.000 2.123 223 D HA -0.161 4.479 4.640 0.000 0.000 0.196 223 D C 1.796 178.022 176.300 -0.125 0.000 0.992 223 D CA 1.162 55.116 54.000 -0.077 0.000 0.833 223 D CB -0.326 40.440 40.800 -0.056 0.000 0.954 223 D HN 0.201 nan 8.370 nan 0.000 0.455 224 K N 0.613 120.898 120.400 -0.191 0.000 2.062 224 K HA 0.002 4.322 4.320 0.000 0.000 0.205 224 K C 2.455 178.957 176.600 -0.164 0.000 1.051 224 K CA 0.256 56.390 56.287 -0.254 0.000 0.941 224 K CB -0.445 31.748 32.500 -0.512 0.000 0.719 224 K HN 0.277 nan 8.250 nan 0.000 0.440 225 I N 1.575 122.047 120.570 -0.163 0.000 2.208 225 I HA -0.287 3.883 4.170 0.000 0.000 0.245 225 I C 2.119 178.131 176.117 -0.174 0.000 1.097 225 I CA 1.412 62.589 61.300 -0.205 0.000 1.363 225 I CB -0.273 37.503 38.000 -0.373 0.000 1.051 225 I HN 0.150 nan 8.210 nan 0.000 0.413 226 K N 0.269 120.584 120.400 -0.142 0.000 2.280 226 K HA -0.092 4.228 4.320 0.000 0.000 0.202 226 K C 1.962 178.526 176.600 -0.060 0.000 1.047 226 K CA 0.914 57.142 56.287 -0.097 0.000 0.942 226 K CB -0.085 32.366 32.500 -0.081 0.000 0.739 226 K HN 0.205 nan 8.250 nan 0.000 0.457 227 V N 1.826 121.693 119.914 -0.078 0.000 2.548 227 V HA -0.100 4.021 4.120 0.000 0.000 0.249 227 V C 1.261 177.289 176.094 -0.110 0.000 1.055 227 V CA 0.857 63.107 62.300 -0.084 0.000 1.065 227 V CB -0.372 31.384 31.823 -0.111 0.000 0.681 227 V HN 0.203 nan 8.190 nan 0.000 0.462 228 L N 0.047 121.225 121.223 -0.075 0.000 2.467 228 L HA 0.169 4.509 4.340 0.000 0.000 0.270 228 L C 0.288 177.206 176.870 0.079 0.000 1.205 228 L CA 0.137 54.951 54.840 -0.043 0.000 0.828 228 L CB -0.050 42.058 42.059 0.080 0.000 1.101 228 L HN 0.291 nan 8.230 nan 0.000 0.479 229 H N 3.313 122.400 119.070 0.027 0.000 2.702 229 H HA 0.180 4.736 4.556 0.000 0.000 0.252 229 H C 0.845 176.222 175.328 0.081 0.000 1.493 229 H CA -0.583 55.480 56.048 0.025 0.000 1.273 229 H CB 0.592 30.359 29.762 0.008 0.000 1.537 229 H HN 0.571 nan 8.280 nan 0.000 0.547 230 L N 1.088 122.436 121.223 0.209 0.000 1.997 230 L HA -0.277 4.063 4.340 0.000 0.000 0.216 230 L C 2.251 179.277 176.870 0.261 0.000 1.074 230 L CA 1.643 56.630 54.840 0.245 0.000 0.763 230 L CB -0.313 41.767 42.059 0.035 0.000 0.890 230 L HN 0.510 nan 8.230 nan 0.000 0.434 231 K N -0.273 120.211 120.400 0.140 0.000 2.057 231 K HA -0.164 4.156 4.320 0.000 0.000 0.207 231 K C 1.799 178.469 176.600 0.116 0.000 1.049 231 K CA 1.518 57.875 56.287 0.116 0.000 0.931 231 K CB -0.190 32.341 32.500 0.052 0.000 0.714 231 K HN 0.286 nan 8.250 nan 0.000 0.440 232 D N 0.649 121.107 120.400 0.096 0.000 2.144 232 D HA -0.144 4.496 4.640 0.000 0.000 0.199 232 D C 1.875 178.197 176.300 0.038 0.000 0.984 232 D CA 1.280 55.318 54.000 0.063 0.000 0.834 232 D CB -0.031 40.811 40.800 0.070 0.000 0.955 232 D HN 0.196 nan 8.370 nan 0.000 0.465 233 M N 0.154 119.787 119.600 0.055 0.000 2.099 233 M HA -0.146 4.334 4.480 0.000 0.000 0.262 233 M C 1.868 178.144 176.300 -0.041 0.000 1.067 233 M CA 1.134 56.374 55.300 -0.099 0.000 1.124 233 M CB -0.117 32.389 32.600 -0.157 0.000 1.353 233 M HN -0.160 nan 8.290 nan 0.000 0.410 234 D N 0.221 120.783 120.400 0.270 0.000 2.158 234 D HA -0.247 4.393 4.640 0.000 0.000 0.197 234 D C 1.929 178.317 176.300 0.147 0.000 0.995 234 D CA 1.371 55.587 54.000 0.360 0.000 0.846 234 D CB -0.090 40.978 40.800 0.447 0.000 0.941 234 D HN 0.381 nan 8.370 nan 0.000 0.456 235 Q N -0.878 118.977 119.800 0.092 0.000 2.226 235 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 235 Q C 1.324 177.338 176.000 0.024 0.000 0.975 235 Q CA 1.067 56.903 55.803 0.055 0.000 0.866 235 Q CB 0.149 28.912 28.738 0.042 0.000 0.915 235 Q HN 0.264 nan 8.270 nan 0.000 0.440 236 Q N -0.501 119.285 119.800 -0.023 0.000 2.356 236 Q HA 0.222 4.563 4.340 0.000 0.000 0.205 236 Q C -0.008 175.944 176.000 -0.081 0.000 0.901 236 Q CA 0.229 56.004 55.803 -0.048 0.000 0.938 236 Q CB 0.707 29.389 28.738 -0.093 0.000 1.081 236 Q HN 0.341 nan 8.270 nan 0.000 0.517 237 L N 0.553 121.708 121.223 -0.114 0.000 2.334 237 L HA 0.294 4.634 4.340 0.000 0.000 0.275 237 L C 0.957 177.801 176.870 -0.043 0.000 1.036 237 L CA -0.486 54.242 54.840 -0.187 0.000 0.807 237 L CB 1.185 42.961 42.059 -0.472 0.000 1.231 237 L HN -0.120 nan 8.230 nan 0.000 0.438 238 D N 1.296 121.654 120.400 -0.070 0.000 2.240 238 D HA 0.092 4.732 4.640 0.000 0.000 0.206 238 D C -0.329 176.133 176.300 0.270 0.000 0.963 238 D CA 1.291 55.361 54.000 0.116 0.000 0.863 238 D CB 0.651 41.532 40.800 0.137 0.000 0.973 238 D HN 0.343 nan 8.370 nan 0.000 0.501 239 F N -2.290 117.657 119.950 -0.006 0.000 2.799 239 F HA 0.464 4.991 4.527 0.000 0.000 0.316 239 F C -2.248 173.564 175.800 0.021 0.000 1.155 239 F CA -1.689 56.359 58.000 0.081 0.000 0.916 239 F CB 0.368 39.389 39.000 0.034 0.000 1.294 239 F HN -0.345 nan 8.300 nan 0.000 0.447 240 W N 1.542 122.941 121.300 0.164 0.000 2.529 240 W HA 0.575 5.235 4.660 0.000 0.000 0.321 240 W C -0.774 175.802 176.519 0.094 0.000 1.047 240 W CA -0.671 56.690 57.345 0.028 0.000 1.216 240 W CB 1.517 30.911 29.460 -0.110 0.000 1.357 240 W HN 0.327 nan 8.180 nan 0.000 0.489 241 N N 3.533 122.411 118.700 0.297 0.000 2.546 241 N HA 0.198 4.939 4.740 0.000 0.000 0.238 241 N C -1.162 174.455 175.510 0.179 0.000 0.984 241 N CA -0.597 52.598 53.050 0.242 0.000 0.935 241 N CB 1.407 40.056 38.487 0.270 0.000 1.122 241 N HN 0.350 nan 8.380 nan 0.000 0.510 242 L N 2.762 124.029 121.223 0.072 0.000 2.361 242 L HA 0.263 4.603 4.340 0.000 0.000 0.278 242 L C 0.421 177.261 176.870 -0.049 0.000 1.113 242 L CA 0.273 55.115 54.840 0.003 0.000 0.849 242 L CB 0.262 42.276 42.059 -0.075 0.000 1.155 242 L HN 0.442 nan 8.230 nan 0.000 0.452 243 M N 6.365 125.913 119.600 -0.087 0.000 3.436 243 M HA 0.209 4.689 4.480 0.000 0.000 0.240 243 M C 0.657 176.578 176.300 -0.631 0.000 1.469 243 M CA -0.036 54.960 55.300 -0.506 0.000 1.622 243 M CB 0.052 32.522 32.600 -0.218 0.000 1.098 243 M HN 0.799 nan 8.290 nan 0.000 0.568 244 A N 3.451 125.946 122.820 -0.542 0.000 3.077 244 A HA 0.398 4.718 4.320 0.000 0.000 0.255 244 A C -0.722 176.541 177.584 -0.535 0.000 1.728 244 A CA -0.177 51.711 52.037 -0.248 0.000 1.383 244 A CB -0.914 18.071 19.000 -0.025 0.000 1.097 244 A HN 0.741 nan 8.150 nan 0.000 0.634 245 Y N -4.302 115.777 120.300 -0.369 0.000 2.871 245 Y HA 0.507 5.057 4.550 0.000 0.000 0.331 245 Y C -0.253 175.566 175.900 -0.136 0.000 1.378 245 Y CA -1.811 56.024 58.100 -0.441 0.000 1.079 245 Y CB 0.110 38.489 38.460 -0.135 0.000 1.441 245 Y HN 0.185 nan 8.280 nan 0.000 0.446 246 D N -0.608 120.025 120.400 0.388 0.000 2.837 246 D HA -0.209 4.431 4.640 0.000 0.000 0.230 246 D C 0.242 176.865 176.300 0.538 0.000 1.152 246 D CA 1.097 55.414 54.000 0.528 0.000 0.736 246 D CB -1.214 39.935 40.800 0.581 0.000 1.084 246 D HN 0.627 nan 8.370 nan 0.000 0.429 247 Y N -0.765 119.734 120.300 0.331 0.000 2.571 247 Y HA 0.333 4.883 4.550 0.000 0.000 0.294 247 Y C 1.627 177.845 175.900 0.530 0.000 1.141 247 Y CA 0.486 58.769 58.100 0.304 0.000 1.308 247 Y CB 0.182 38.840 38.460 0.329 0.000 1.002 247 Y HN 0.255 nan 8.280 nan 0.000 0.551 248 A N -1.432 121.776 122.820 0.646 0.000 2.574 248 A HA 0.816 5.136 4.320 0.000 0.000 0.297 248 A C 0.101 177.776 177.584 0.152 0.000 1.062 248 A CA 0.029 52.331 52.037 0.442 0.000 0.686 248 A CB 1.145 20.341 19.000 0.327 0.000 1.285 248 A HN 0.258 nan 8.150 nan 0.000 0.403 249 G N -0.675 107.845 108.800 -0.466 0.000 2.364 249 G HA2 0.534 4.494 3.960 0.000 0.000 0.286 249 G HA3 0.534 4.494 3.960 0.000 0.000 0.286 249 G C 0.882 175.321 174.900 -0.769 0.000 1.241 249 G CA 0.833 45.416 45.100 -0.861 0.000 0.887 249 G HN 1.802 nan 8.290 nan 0.000 0.484 250 S N -0.375 114.978 115.700 -0.578 0.000 2.442 250 S HA -0.081 4.389 4.470 0.000 0.000 0.236 250 S C 2.004 176.605 174.600 0.001 0.000 1.007 250 S CA 2.215 60.356 58.200 -0.098 0.000 0.965 250 S CB -0.633 62.574 63.200 0.011 0.000 0.773 250 S HN 1.081 nan 8.310 nan 0.000 0.504 251 F N 1.749 121.812 119.950 0.188 0.000 2.802 251 F HA 0.477 5.004 4.527 0.000 0.000 0.300 251 F C 0.534 176.456 175.800 0.203 0.000 1.168 251 F CA -0.951 57.141 58.000 0.155 0.000 1.433 251 F CB -1.034 38.017 39.000 0.086 0.000 1.115 251 F HN -0.036 nan 8.300 nan 0.000 0.582 252 S N 0.048 115.805 115.700 0.094 0.000 2.578 252 S HA 0.241 4.711 4.470 0.000 0.000 0.283 252 S C 1.103 175.879 174.600 0.293 0.000 1.195 252 S CA -0.449 57.890 58.200 0.231 0.000 1.050 252 S CB 1.755 65.041 63.200 0.144 0.000 1.012 252 S HN 0.210 nan 8.310 nan 0.000 0.511 253 S N 1.072 116.893 115.700 0.203 0.000 2.383 253 S HA 0.109 4.579 4.470 0.000 0.000 0.227 253 S C 0.461 175.175 174.600 0.191 0.000 1.026 253 S CA 0.862 59.148 58.200 0.143 0.000 0.981 253 S CB -0.251 62.991 63.200 0.071 0.000 0.818 253 S HN 0.475 nan 8.310 nan 0.000 0.472 254 L N 0.457 121.793 121.223 0.187 0.000 2.327 254 L HA 0.433 4.774 4.340 0.000 0.000 0.258 254 L C 0.142 176.905 176.870 -0.178 0.000 1.024 254 L CA -0.944 53.973 54.840 0.128 0.000 0.825 254 L CB 1.819 43.865 42.059 -0.022 0.000 1.386 254 L HN 0.033 nan 8.230 nan 0.000 0.417 255 S N -0.227 115.190 115.700 -0.472 0.000 2.573 255 S HA 0.689 5.159 4.470 0.000 0.000 0.277 255 S C -0.004 173.975 174.600 -1.036 0.000 1.346 255 S CA 0.175 57.478 58.200 -1.495 0.000 1.034 255 S CB 1.192 63.697 63.200 -1.157 0.000 0.879 255 S HN 0.951 nan 8.310 nan 0.000 0.528 256 G N 0.475 108.562 108.800 -1.187 0.000 2.495 256 G HA2 0.434 4.394 3.960 0.000 0.000 0.294 256 G HA3 0.434 4.394 3.960 0.000 0.000 0.294 256 G C -1.698 172.955 174.900 -0.411 0.000 1.397 256 G CA -0.972 43.753 45.100 -0.625 0.000 0.790 256 G HN 0.793 nan 8.290 nan 0.000 0.486 257 H N 0.448 119.513 119.070 -0.008 0.000 2.610 257 H HA 0.187 4.743 4.556 0.000 0.000 0.336 257 H C 0.929 176.388 175.328 0.219 0.000 1.087 257 H CA 0.442 56.546 56.048 0.094 0.000 1.405 257 H CB 1.963 31.774 29.762 0.082 0.000 1.460 257 H HN 0.719 nan 8.280 nan 0.000 0.538 258 Q N 1.579 121.559 119.800 0.300 0.000 2.392 258 Q HA 0.296 4.637 4.340 0.000 0.000 0.203 258 Q C 0.586 176.534 176.000 -0.087 0.000 0.917 258 Q CA 0.650 56.602 55.803 0.250 0.000 0.939 258 Q CB 0.849 29.732 28.738 0.242 0.000 1.063 258 Q HN 0.522 nan 8.270 nan 0.000 0.516 259 A N 1.442 124.222 122.820 -0.068 0.000 2.504 259 A HA 0.135 4.455 4.320 0.000 0.000 0.263 259 A C -0.563 176.994 177.584 -0.045 0.000 0.885 259 A CA -0.699 51.135 52.037 -0.337 0.000 1.086 259 A CB -0.229 18.661 19.000 -0.183 0.000 1.203 259 A HN 0.446 nan 8.150 nan 0.000 0.496 260 N N 0.522 119.319 118.700 0.161 0.000 2.454 260 N HA 0.090 4.830 4.740 0.000 0.000 0.254 260 N C 0.862 176.407 175.510 0.059 0.000 1.228 260 N CA 0.263 53.364 53.050 0.085 0.000 0.900 260 N CB 1.380 39.930 38.487 0.104 0.000 1.089 260 N HN -0.055 nan 8.380 nan 0.000 0.449 261 V N 1.148 120.947 119.914 -0.192 0.000 2.488 261 V HA -0.070 4.050 4.120 0.000 0.000 0.246 261 V C -0.080 175.701 176.094 -0.522 0.000 1.046 261 V CA 1.295 63.289 62.300 -0.510 0.000 1.053 261 V CB -0.784 30.397 31.823 -1.071 0.000 0.679 261 V HN 0.605 nan 8.190 nan 0.000 0.458 262 Y N -0.772 119.493 120.300 -0.059 0.000 2.524 262 Y HA 0.469 5.019 4.550 0.000 0.000 0.344 262 Y C 0.212 176.111 175.900 -0.002 0.000 1.012 262 Y CA -1.980 56.105 58.100 -0.024 0.000 1.068 262 Y CB 0.639 39.077 38.460 -0.037 0.000 1.249 262 Y HN -0.004 nan 8.280 nan 0.000 0.468 263 N N 1.116 119.928 118.700 0.187 0.000 2.479 263 N HA -0.012 4.728 4.740 0.000 0.000 0.257 263 N C -1.088 174.471 175.510 0.081 0.000 1.232 263 N CA 0.085 53.194 53.050 0.098 0.000 0.920 263 N CB 0.492 39.013 38.487 0.056 0.000 1.105 263 N HN 0.591 nan 8.380 nan 0.000 0.444 264 D N 1.290 121.725 120.400 0.060 0.000 2.428 264 D HA 0.095 4.735 4.640 0.000 0.000 0.221 264 D C 0.791 177.102 176.300 0.018 0.000 1.123 264 D CA -0.279 53.744 54.000 0.040 0.000 0.869 264 D CB 0.427 41.260 40.800 0.056 0.000 1.032 264 D HN 0.701 nan 8.370 nan 0.000 0.506 265 T N -0.220 114.336 114.554 0.005 0.000 2.929 265 T HA -0.180 4.170 4.350 0.000 0.000 0.271 265 T C 1.679 176.373 174.700 -0.010 0.000 1.085 265 T CA 1.322 63.418 62.100 -0.007 0.000 1.125 265 T CB -0.142 68.716 68.868 -0.016 0.000 0.874 265 T HN 0.263 nan 8.240 nan 0.000 0.494 266 S N 0.688 116.384 115.700 -0.006 0.000 2.528 266 S HA 0.136 4.606 4.470 0.000 0.000 0.219 266 S C 0.942 175.536 174.600 -0.011 0.000 0.985 266 S CA 0.091 58.286 58.200 -0.009 0.000 0.914 266 S CB -0.274 62.923 63.200 -0.006 0.000 0.776 266 S HN 0.508 nan 8.310 nan 0.000 0.526 267 N N 1.032 119.729 118.700 -0.005 0.000 2.679 267 N HA 0.258 4.998 4.740 0.000 0.000 0.240 267 N C -2.416 173.088 175.510 -0.010 0.000 1.537 267 N CA -1.509 51.532 53.050 -0.016 0.000 0.793 267 N CB 1.078 39.556 38.487 -0.016 0.000 1.391 267 N HN -0.003 nan 8.380 nan 0.000 0.524 268 P HA -0.161 nan 4.420 nan 0.000 0.217 268 P C 1.486 178.765 177.300 -0.034 0.000 1.148 268 P CA 0.785 63.874 63.100 -0.019 0.000 0.828 268 P CB 0.586 32.269 31.700 -0.029 0.000 0.783 269 L N 0.334 121.528 121.223 -0.049 0.000 2.265 269 L HA -0.117 4.223 4.340 0.000 0.000 0.215 269 L C 2.672 179.490 176.870 -0.086 0.000 1.117 269 L CA 1.856 56.656 54.840 -0.067 0.000 0.782 269 L CB -0.924 41.091 42.059 -0.072 0.000 0.914 269 L HN 0.153 nan 8.230 nan 0.000 0.441 270 S N -1.983 113.668 115.700 -0.082 0.000 2.527 270 S HA -0.046 4.424 4.470 0.000 0.000 0.222 270 S C 1.105 175.707 174.600 0.003 0.000 0.985 270 S CA 0.464 58.580 58.200 -0.139 0.000 0.921 270 S CB -0.429 62.669 63.200 -0.170 0.000 0.772 270 S HN 0.445 nan 8.310 nan 0.000 0.529 271 T N -0.339 114.251 114.554 0.061 0.000 3.390 271 T HA 0.456 4.806 4.350 0.000 0.000 0.351 271 T C -1.944 172.768 174.700 0.021 0.000 1.759 271 T CA -1.546 60.627 62.100 0.121 0.000 1.561 271 T CB 1.271 70.223 68.868 0.141 0.000 1.011 271 T HN 0.043 nan 8.240 nan 0.000 0.689 272 P HA 0.068 nan 4.420 nan 0.000 0.225 272 P C -0.314 176.659 177.300 -0.545 0.000 1.148 272 P CA 0.523 63.481 63.100 -0.237 0.000 0.779 272 P CB -0.010 31.609 31.700 -0.134 0.000 0.780 273 F N -0.204 119.687 119.950 -0.099 0.000 2.643 273 F HA 0.409 4.936 4.527 0.000 0.000 0.314 273 F C 0.005 175.613 175.800 -0.320 0.000 1.096 273 F CA -0.883 56.916 58.000 -0.334 0.000 0.953 273 F CB 1.606 40.162 39.000 -0.740 0.000 1.345 273 F HN -0.193 nan 8.300 nan 0.000 0.468 274 N N -2.463 116.154 118.700 -0.138 0.000 2.367 274 N HA 0.311 5.051 4.740 0.000 0.000 0.278 274 N C -0.686 174.823 175.510 -0.001 0.000 1.117 274 N CA -0.693 52.355 53.050 -0.004 0.000 0.867 274 N CB 1.708 40.229 38.487 0.056 0.000 1.649 274 N HN 0.374 nan 8.380 nan 0.000 0.479 275 T N 0.019 114.646 114.554 0.122 0.000 2.788 275 T HA -0.212 4.138 4.350 0.000 0.000 0.268 275 T C 1.446 176.209 174.700 0.105 0.000 1.044 275 T CA 1.783 63.967 62.100 0.140 0.000 1.139 275 T CB -0.290 68.643 68.868 0.107 0.000 0.867 275 T HN 0.650 nan 8.240 nan 0.000 0.454 276 Q N 1.098 120.929 119.800 0.051 0.000 2.061 276 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 276 Q C 2.309 178.387 176.000 0.129 0.000 0.984 276 Q CA 2.056 57.947 55.803 0.147 0.000 0.846 276 Q CB -0.963 27.902 28.738 0.212 0.000 0.902 276 Q HN 0.426 nan 8.270 nan 0.000 0.421 277 T N 0.257 114.865 114.554 0.089 0.000 2.720 277 T HA -0.180 4.170 4.350 0.000 0.000 0.268 277 T C 1.663 176.390 174.700 0.045 0.000 1.037 277 T CA 1.463 63.595 62.100 0.054 0.000 1.144 277 T CB -0.607 68.277 68.868 0.026 0.000 0.864 277 T HN 0.496 nan 8.240 nan 0.000 0.444 278 A N 1.086 123.950 122.820 0.073 0.000 1.873 278 A HA 0.047 4.367 4.320 0.000 0.000 0.215 278 A C 2.303 180.005 177.584 0.196 0.000 1.186 278 A CA 1.110 53.212 52.037 0.109 0.000 0.616 278 A CB -0.802 18.309 19.000 0.185 0.000 0.823 278 A HN 0.474 nan 8.150 nan 0.000 0.442 279 L N -0.410 120.927 121.223 0.191 0.000 2.083 279 L HA -0.196 4.144 4.340 0.000 0.000 0.209 279 L C 2.018 178.949 176.870 0.101 0.000 1.083 279 L CA 1.341 56.282 54.840 0.168 0.000 0.752 279 L CB -0.682 41.448 42.059 0.118 0.000 0.899 279 L HN 0.331 nan 8.230 nan 0.000 0.433 280 D N 0.203 120.645 120.400 0.070 0.000 2.097 280 D HA -0.158 4.482 4.640 0.000 0.000 0.195 280 D C 2.393 178.682 176.300 -0.017 0.000 0.989 280 D CA 1.168 55.186 54.000 0.029 0.000 0.827 280 D CB -0.202 40.617 40.800 0.031 0.000 0.966 280 D HN 0.259 nan 8.370 nan 0.000 0.456 281 L N -0.361 120.827 121.223 -0.058 0.000 2.017 281 L HA -0.208 4.132 4.340 0.000 0.000 0.208 281 L C 2.492 179.226 176.870 -0.227 0.000 1.073 281 L CA 1.088 55.830 54.840 -0.164 0.000 0.745 281 L CB -0.519 41.386 42.059 -0.256 0.000 0.894 281 L HN 0.053 nan 8.230 nan 0.000 0.432 282 Y N 0.110 120.329 120.300 -0.135 0.000 2.145 282 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 282 Y C 2.833 178.610 175.900 -0.206 0.000 1.145 282 Y CA 1.380 59.339 58.100 -0.234 0.000 1.148 282 Y CB -0.319 37.953 38.460 -0.313 0.000 0.981 282 Y HN 0.012 nan 8.280 nan 0.000 0.507 283 R N -0.470 120.038 120.500 0.014 0.000 2.066 283 R HA -0.101 4.239 4.340 0.000 0.000 0.232 283 R C 2.510 178.789 176.300 -0.034 0.000 1.131 283 R CA 1.139 57.225 56.100 -0.022 0.000 0.955 283 R CB -0.707 29.585 30.300 -0.013 0.000 0.851 283 R HN 0.289 nan 8.270 nan 0.000 0.432 284 A N 0.748 123.546 122.820 -0.036 0.000 2.019 284 A HA -0.082 4.238 4.320 0.000 0.000 0.219 284 A C 2.177 179.732 177.584 -0.049 0.000 1.164 284 A CA 1.645 53.659 52.037 -0.038 0.000 0.644 284 A CB -0.826 18.150 19.000 -0.040 0.000 0.805 284 A HN 0.483 nan 8.150 nan 0.000 0.449 285 G N -2.109 106.648 108.800 -0.072 0.000 2.848 285 G HA2 0.340 4.300 3.960 0.000 0.000 0.208 285 G HA3 0.340 4.300 3.960 0.000 0.000 0.208 285 G C 1.121 175.991 174.900 -0.049 0.000 1.152 285 G CA 0.605 45.660 45.100 -0.075 0.000 0.789 285 G HN 1.645 nan 8.290 nan 0.000 0.531 286 G N -1.547 107.228 108.800 -0.042 0.000 2.179 286 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 286 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 286 G C 0.182 175.067 174.900 -0.025 0.000 0.990 286 G CA 0.000 45.087 45.100 -0.022 0.000 0.646 286 G HN 0.645 nan 8.290 nan 0.000 0.517 287 V N 3.582 123.453 119.914 -0.071 0.000 2.488 287 V HA 0.436 4.556 4.120 0.000 0.000 0.277 287 V C -1.197 174.846 176.094 -0.085 0.000 1.046 287 V CA -1.239 60.990 62.300 -0.118 0.000 0.986 287 V CB 1.261 32.857 31.823 -0.379 0.000 0.989 287 V HN 0.256 nan 8.190 nan 0.000 0.475 288 P HA 0.152 nan 4.420 nan 0.000 0.271 288 P C 0.556 177.830 177.300 -0.043 0.000 1.216 288 P CA -0.142 62.944 63.100 -0.024 0.000 0.776 288 P CB 1.286 32.991 31.700 0.008 0.000 0.881 289 A N 4.292 127.085 122.820 -0.044 0.000 1.948 289 A HA -0.239 4.081 4.320 0.000 0.000 0.220 289 A C 1.726 179.290 177.584 -0.033 0.000 1.177 289 A CA 2.009 54.015 52.037 -0.053 0.000 0.636 289 A CB -1.557 17.412 19.000 -0.051 0.000 0.815 289 A HN 0.795 nan 8.150 nan 0.000 0.449 290 N N -1.387 117.304 118.700 -0.015 0.000 2.575 290 N HA -0.040 4.700 4.740 0.000 0.000 0.192 290 N C 0.918 176.438 175.510 0.018 0.000 1.200 290 N CA 0.582 53.628 53.050 -0.007 0.000 0.897 290 N CB -0.046 38.426 38.487 -0.026 0.000 0.990 290 N HN 0.461 nan 8.380 nan 0.000 0.449 291 K N 0.382 120.813 120.400 0.052 0.000 2.374 291 K HA 0.310 4.630 4.320 0.000 0.000 0.202 291 K C -0.174 176.543 176.600 0.194 0.000 1.040 291 K CA -0.079 56.308 56.287 0.166 0.000 1.085 291 K CB 0.874 33.522 32.500 0.246 0.000 0.873 291 K HN 0.216 nan 8.250 nan 0.000 0.539 292 I N 2.184 122.775 120.570 0.035 0.000 2.328 292 I HA 0.161 4.331 4.170 0.000 0.000 0.287 292 I C -0.339 175.772 176.117 -0.010 0.000 1.012 292 I CA -0.914 60.373 61.300 -0.021 0.000 1.195 292 I CB 1.569 39.462 38.000 -0.178 0.000 1.350 292 I HN -0.298 nan 8.210 nan 0.000 0.464 293 V N 7.038 126.971 119.914 0.032 0.000 2.432 293 V HA 0.167 4.288 4.120 0.000 0.000 0.275 293 V C 0.081 176.149 176.094 -0.044 0.000 1.043 293 V CA -0.638 61.643 62.300 -0.032 0.000 0.925 293 V CB 1.669 33.468 31.823 -0.041 0.000 0.985 293 V HN 0.442 nan 8.190 nan 0.000 0.466 294 L N 5.820 126.992 121.223 -0.086 0.000 2.342 294 L HA 0.576 4.916 4.340 0.000 0.000 0.285 294 L C 0.844 177.635 176.870 -0.132 0.000 1.095 294 L CA 0.512 55.306 54.840 -0.076 0.000 0.843 294 L CB 0.225 42.261 42.059 -0.038 0.000 1.201 294 L HN 0.721 nan 8.230 nan 0.000 0.445 295 G N 5.788 114.555 108.800 -0.055 0.000 2.442 295 G HA2 0.473 4.433 3.960 0.000 0.000 0.249 295 G HA3 0.473 4.433 3.960 0.000 0.000 0.249 295 G C -0.545 174.413 174.900 0.097 0.000 1.263 295 G CA -0.518 44.608 45.100 0.042 0.000 0.846 295 G HN 0.626 nan 8.290 nan 0.000 0.555 296 M N 2.816 122.507 119.600 0.153 0.000 2.484 296 M HA 0.342 4.822 4.480 0.000 0.000 0.289 296 M C -2.580 173.874 176.300 0.256 0.000 1.206 296 M CA -1.815 53.593 55.300 0.181 0.000 0.892 296 M CB 3.597 36.184 32.600 -0.022 0.000 1.712 296 M HN 0.290 nan 8.290 nan 0.000 0.462 297 P HA 0.276 nan 4.420 nan 0.000 0.288 297 P C -0.867 176.382 177.300 -0.085 0.000 1.267 297 P CA -0.299 62.602 63.100 -0.331 0.000 0.815 297 P CB 0.903 32.042 31.700 -0.935 0.000 0.989 298 L N 4.158 125.450 121.223 0.115 0.000 3.073 298 L HA 0.307 4.647 4.340 0.000 0.000 0.242 298 L C -0.385 176.701 176.870 0.360 0.000 1.317 298 L CA -0.387 54.564 54.840 0.186 0.000 1.081 298 L CB -0.744 41.426 42.059 0.185 0.000 1.456 298 L HN 0.502 nan 8.230 nan 0.000 0.525 299 Y N -3.247 117.195 120.300 0.237 0.000 2.702 299 Y HA 0.760 5.310 4.550 0.000 0.000 0.336 299 Y C -0.415 175.669 175.900 0.308 0.000 1.203 299 Y CA -1.329 56.935 58.100 0.273 0.000 1.072 299 Y CB 0.690 39.294 38.460 0.240 0.000 1.327 299 Y HN -0.098 nan 8.280 nan 0.000 0.456 300 G N 1.265 110.363 108.800 0.497 0.000 2.453 300 G HA2 0.680 4.640 3.960 0.000 0.000 0.323 300 G HA3 0.680 4.640 3.960 0.000 0.000 0.323 300 G C -1.520 173.668 174.900 0.480 0.000 1.198 300 G CA -1.462 43.913 45.100 0.458 0.000 0.959 300 G HN 0.578 nan 8.290 nan 0.000 0.482 301 R N 0.737 121.432 120.500 0.326 0.000 2.295 301 R HA 0.464 4.804 4.340 0.000 0.000 0.324 301 R C -0.093 176.135 176.300 -0.119 0.000 0.968 301 R CA -0.390 55.779 56.100 0.114 0.000 0.837 301 R CB 1.736 32.071 30.300 0.059 0.000 1.133 301 R HN 0.693 nan 8.270 nan 0.000 0.450 302 S N 2.158 117.722 115.700 -0.227 0.000 2.690 302 S HA 0.725 5.195 4.470 0.000 0.000 0.291 302 S C -0.473 173.591 174.600 -0.892 0.000 1.138 302 S CA -0.635 57.302 58.200 -0.438 0.000 1.013 302 S CB 1.151 64.198 63.200 -0.255 0.000 1.053 302 S HN 0.379 nan 8.310 nan 0.000 0.539 303 F N 0.004 119.721 119.950 -0.389 0.000 2.557 303 F HA 0.690 5.217 4.527 0.000 0.000 0.316 303 F C 0.312 176.082 175.800 -0.049 0.000 1.141 303 F CA -0.773 57.069 58.000 -0.264 0.000 0.922 303 F CB 1.890 40.629 39.000 -0.435 0.000 1.194 303 F HN 0.936 nan 8.300 nan 0.000 0.443 304 A N 2.348 125.420 122.820 0.420 0.000 2.295 304 A HA 0.596 4.916 4.320 0.000 0.000 0.318 304 A C 0.208 178.037 177.584 0.409 0.000 1.134 304 A CA -0.738 51.618 52.037 0.531 0.000 0.827 304 A CB 0.304 19.625 19.000 0.534 0.000 1.136 304 A HN 0.883 nan 8.150 nan 0.000 0.493 305 N N -0.050 118.849 118.700 0.332 0.000 2.714 305 N HA -0.140 4.600 4.740 0.000 0.000 0.253 305 N C -0.337 175.323 175.510 0.249 0.000 1.024 305 N CA 1.531 54.725 53.050 0.240 0.000 0.726 305 N CB -1.160 37.437 38.487 0.183 0.000 0.908 305 N HN 0.823 nan 8.380 nan 0.000 0.542 306 T N -1.108 113.617 114.554 0.286 0.000 2.893 306 T HA 0.283 4.633 4.350 0.000 0.000 0.293 306 T C 0.574 175.426 174.700 0.253 0.000 1.027 306 T CA -0.657 61.586 62.100 0.238 0.000 0.988 306 T CB 1.289 70.284 68.868 0.211 0.000 1.043 306 T HN -0.038 nan 8.240 nan 0.000 0.461 307 D N 2.274 122.746 120.400 0.120 0.000 2.277 307 D HA 0.250 4.890 4.640 0.000 0.000 0.208 307 D C 1.064 177.250 176.300 -0.189 0.000 0.962 307 D CA 1.048 55.087 54.000 0.066 0.000 0.865 307 D CB 0.314 41.122 40.800 0.013 0.000 0.939 307 D HN 0.837 nan 8.370 nan 0.000 0.510 308 G N -0.415 108.242 108.800 -0.240 0.000 2.317 308 G HA2 0.228 4.188 3.960 0.000 0.000 0.293 308 G HA3 0.228 4.188 3.960 0.000 0.000 0.293 308 G C -3.059 171.584 174.900 -0.427 0.000 1.287 308 G CA -1.002 43.823 45.100 -0.459 0.000 0.850 308 G HN -0.262 nan 8.290 nan 0.000 0.515 309 P HA 0.370 nan 4.420 nan 0.000 0.268 309 P C 0.831 177.875 177.300 -0.428 0.000 1.204 309 P CA 1.936 64.647 63.100 -0.648 0.000 0.768 309 P CB 0.943 32.160 31.700 -0.804 0.000 0.842 310 G N 0.993 109.536 108.800 -0.428 0.000 2.221 310 G HA2 -0.212 3.748 3.960 0.000 0.000 0.265 310 G HA3 -0.212 3.748 3.960 0.000 0.000 0.265 310 G C -0.032 174.756 174.900 -0.187 0.000 1.041 310 G CA -0.053 44.888 45.100 -0.266 0.000 0.807 310 G HN 0.476 nan 8.290 nan 0.000 0.502 311 K N -0.593 119.692 120.400 -0.192 0.000 2.400 311 K HA 0.553 4.873 4.320 0.000 0.000 0.246 311 K C -2.715 173.878 176.600 -0.011 0.000 0.995 311 K CA -2.194 54.036 56.287 -0.096 0.000 0.840 311 K CB 1.891 34.334 32.500 -0.094 0.000 1.293 311 K HN -0.077 nan 8.250 nan 0.000 0.445 312 P HA 0.048 nan 4.420 nan 0.000 0.269 312 P C -1.101 176.290 177.300 0.151 0.000 1.215 312 P CA 0.266 63.398 63.100 0.055 0.000 0.780 312 P CB 0.179 31.881 31.700 0.002 0.000 0.898 313 Y N -0.415 119.898 120.300 0.022 0.000 2.689 313 Y HA 0.734 5.284 4.550 0.000 0.000 0.333 313 Y C -1.290 174.668 175.900 0.096 0.000 1.190 313 Y CA -1.517 56.633 58.100 0.083 0.000 1.063 313 Y CB 1.195 39.742 38.460 0.145 0.000 1.294 313 Y HN 0.178 nan 8.280 nan 0.000 0.466 314 N N 0.870 119.632 118.700 0.104 0.000 2.581 314 N HA 0.525 5.265 4.740 0.000 0.000 0.279 314 N C -0.584 175.030 175.510 0.172 0.000 1.124 314 N CA 0.620 53.665 53.050 -0.008 0.000 0.833 314 N CB 1.348 39.847 38.487 0.019 0.000 1.338 314 N HN 1.521 nan 8.380 nan 0.000 0.533 315 G N 0.543 109.457 108.800 0.191 0.000 2.758 315 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 315 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 315 G C 0.302 175.435 174.900 0.389 0.000 1.389 315 G CA -0.279 44.975 45.100 0.257 0.000 0.845 315 G HN 1.262 nan 8.290 nan 0.000 0.572 316 V N -0.972 119.101 119.914 0.266 0.000 3.528 316 V HA 0.676 4.796 4.120 0.000 0.000 0.294 316 V C 1.778 178.094 176.094 0.371 0.000 1.404 316 V CA 1.147 63.564 62.300 0.195 0.000 1.065 316 V CB -0.325 31.495 31.823 -0.005 0.000 0.904 316 V HN 2.982 nan 8.190 nan 0.000 0.435 317 G N 0.935 109.951 108.800 0.360 0.000 2.645 317 G HA2 -0.172 3.788 3.960 0.000 0.000 0.239 317 G HA3 -0.172 3.788 3.960 0.000 0.000 0.239 317 G C -0.281 174.757 174.900 0.230 0.000 1.331 317 G CA 0.269 45.581 45.100 0.353 0.000 0.890 317 G HN 0.547 nan 8.290 nan 0.000 0.572 318 Q N -0.129 119.804 119.800 0.222 0.000 2.286 318 Q HA 0.665 5.005 4.340 0.000 0.000 0.169 318 Q C 0.833 176.559 176.000 -0.457 0.000 1.082 318 Q CA 0.462 56.254 55.803 -0.020 0.000 1.101 318 Q CB 0.354 29.097 28.738 0.008 0.000 1.877 318 Q HN 1.884 nan 8.270 nan 0.000 0.561 319 G N -1.448 106.751 108.800 -1.003 0.000 2.550 319 G HA2 0.323 4.284 3.960 0.000 0.000 0.293 319 G HA3 0.323 4.284 3.960 0.000 0.000 0.293 319 G C -0.041 174.097 174.900 -1.270 0.000 1.402 319 G CA -0.149 43.877 45.100 -1.789 0.000 0.784 319 G HN 0.350 nan 8.290 nan 0.000 0.482 320 S N -1.052 114.043 115.700 -1.009 0.000 2.355 320 S HA -0.040 4.430 4.470 0.000 0.000 0.222 320 S C 1.295 175.175 174.600 -1.201 0.000 1.031 320 S CA 1.913 59.566 58.200 -0.912 0.000 0.993 320 S CB -0.154 62.614 63.200 -0.720 0.000 0.859 320 S HN 0.618 nan 8.310 nan 0.000 0.453 321 W N 1.121 122.328 121.300 -0.154 0.000 2.782 321 W HA 0.328 4.988 4.660 0.000 0.000 0.268 321 W C 0.393 176.851 176.519 -0.100 0.000 1.043 321 W CA -0.536 56.762 57.345 -0.079 0.000 1.387 321 W CB 0.635 30.090 29.460 -0.008 0.000 0.904 321 W HN 0.176 nan 8.180 nan 0.000 0.625 322 E N 0.571 120.767 120.200 -0.006 0.000 2.383 322 E HA 0.298 4.648 4.350 0.000 0.000 0.275 322 E C -0.639 175.861 176.600 -0.167 0.000 0.918 322 E CA -0.975 55.399 56.400 -0.044 0.000 0.764 322 E CB 0.835 30.545 29.700 0.017 0.000 1.252 322 E HN -0.285 nan 8.360 nan 0.000 0.449 323 N N 0.576 119.200 118.700 -0.128 0.000 2.407 323 N HA 0.184 4.924 4.740 0.000 0.000 0.250 323 N C 1.016 176.446 175.510 -0.133 0.000 1.236 323 N CA 1.714 54.675 53.050 -0.147 0.000 0.879 323 N CB 0.894 39.350 38.487 -0.052 0.000 1.088 323 N HN 0.948 nan 8.380 nan 0.000 0.450 324 G N -0.304 108.405 108.800 -0.153 0.000 2.179 324 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 324 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 324 G C -0.277 174.560 174.900 -0.106 0.000 0.977 324 G CA 0.393 45.443 45.100 -0.085 0.000 0.641 324 G HN 0.509 nan 8.290 nan 0.000 0.533 325 V N -0.169 119.589 119.914 -0.260 0.000 2.531 325 V HA 0.748 4.868 4.120 0.000 0.000 0.301 325 V C -0.630 175.285 176.094 -0.298 0.000 1.034 325 V CA -0.832 61.408 62.300 -0.100 0.000 0.865 325 V CB 1.374 33.175 31.823 -0.037 0.000 0.995 325 V HN 0.310 nan 8.190 nan 0.000 0.424 326 W N 1.563 122.959 121.300 0.159 0.000 2.656 326 W HA 0.546 5.206 4.660 0.000 0.000 0.327 326 W C -0.186 176.433 176.519 0.167 0.000 1.041 326 W CA -0.666 56.741 57.345 0.102 0.000 1.229 326 W CB 1.038 30.535 29.460 0.062 0.000 1.397 326 W HN 0.431 nan 8.180 nan 0.000 0.479 327 D N 1.510 122.114 120.400 0.340 0.000 2.488 327 D HA -0.135 4.505 4.640 0.000 0.000 0.238 327 D C 0.860 177.311 176.300 0.251 0.000 1.138 327 D CA 0.235 54.425 54.000 0.316 0.000 0.873 327 D CB 0.571 41.528 40.800 0.262 0.000 1.183 327 D HN 0.461 nan 8.370 nan 0.000 0.458 328 Y N 3.313 123.697 120.300 0.140 0.000 2.256 328 Y HA -0.262 4.288 4.550 0.000 0.000 0.288 328 Y C 1.966 177.856 175.900 -0.016 0.000 1.155 328 Y CA 1.798 59.913 58.100 0.025 0.000 1.203 328 Y CB 0.019 38.515 38.460 0.059 0.000 0.980 328 Y HN 0.415 nan 8.280 nan 0.000 0.530 329 K N -0.343 120.000 120.400 -0.095 0.000 2.360 329 K HA -0.029 4.291 4.320 0.000 0.000 0.201 329 K C 1.787 178.258 176.600 -0.215 0.000 1.046 329 K CA 1.240 57.405 56.287 -0.204 0.000 0.940 329 K CB -0.447 32.031 32.500 -0.037 0.000 0.748 329 K HN 0.290 nan 8.250 nan 0.000 0.465 330 A N 1.188 123.918 122.820 -0.151 0.000 2.275 330 A HA 0.264 4.584 4.320 0.000 0.000 0.212 330 A C 0.534 177.971 177.584 -0.245 0.000 1.201 330 A CA -0.248 51.713 52.037 -0.127 0.000 0.843 330 A CB -0.004 19.008 19.000 0.019 0.000 0.873 330 A HN 0.175 nan 8.150 nan 0.000 0.492 331 L N 1.074 122.052 121.223 -0.410 0.000 2.334 331 L HA 0.431 4.771 4.340 0.000 0.000 0.273 331 L C -2.384 174.222 176.870 -0.440 0.000 1.013 331 L CA -2.432 52.090 54.840 -0.530 0.000 0.816 331 L CB 2.005 43.485 42.059 -0.965 0.000 1.278 331 L HN 0.009 nan 8.230 nan 0.000 0.431 332 P HA 0.151 nan 4.420 nan 0.000 0.276 332 P C -1.340 175.864 177.300 -0.160 0.000 1.244 332 P CA -0.546 62.473 63.100 -0.136 0.000 0.801 332 P CB 0.871 32.600 31.700 0.050 0.000 1.006 333 Q N 0.336 120.036 119.800 -0.167 0.000 2.312 333 Q HA 0.467 4.807 4.340 0.000 0.000 0.236 333 Q C 0.312 176.245 176.000 -0.111 0.000 0.965 333 Q CA -0.708 54.988 55.803 -0.177 0.000 0.894 333 Q CB 0.511 29.096 28.738 -0.255 0.000 1.225 333 Q HN 0.536 nan 8.270 nan 0.000 0.478 334 A N 0.661 123.418 122.820 -0.105 0.000 2.565 334 A HA 0.351 4.671 4.320 0.000 0.000 0.237 334 A C 1.201 178.744 177.584 -0.068 0.000 1.053 334 A CA 0.825 52.817 52.037 -0.075 0.000 0.755 334 A CB -0.724 18.234 19.000 -0.070 0.000 0.980 334 A HN 1.006 nan 8.150 nan 0.000 0.506 335 G N 0.378 109.149 108.800 -0.049 0.000 2.225 335 G HA2 0.157 4.117 3.960 0.000 0.000 0.254 335 G HA3 0.157 4.117 3.960 0.000 0.000 0.254 335 G C 0.531 175.414 174.900 -0.029 0.000 0.988 335 G CA 0.611 45.687 45.100 -0.041 0.000 0.625 335 G HN 2.237 nan 8.290 nan 0.000 0.527 336 A N -0.310 122.497 122.820 -0.022 0.000 2.294 336 A HA 0.857 5.177 4.320 0.000 0.000 0.330 336 A C 0.196 177.780 177.584 -0.001 0.000 1.133 336 A CA 0.626 52.668 52.037 0.008 0.000 0.836 336 A CB 1.198 20.223 19.000 0.040 0.000 1.190 336 A HN 0.672 nan 8.150 nan 0.000 0.492 337 T N 1.333 115.887 114.554 -0.000 0.000 2.829 337 T HA 0.398 4.748 4.350 0.000 0.000 0.280 337 T C -0.328 174.211 174.700 -0.269 0.000 0.999 337 T CA -0.293 61.735 62.100 -0.121 0.000 0.983 337 T CB 1.213 70.002 68.868 -0.133 0.000 0.968 337 T HN 0.699 nan 8.240 nan 0.000 0.446 338 E N 1.655 121.673 120.200 -0.304 0.000 2.313 338 E HA 0.254 4.604 4.350 0.000 0.000 0.272 338 E C -0.606 175.599 176.600 -0.659 0.000 1.038 338 E CA -0.593 55.607 56.400 -0.333 0.000 0.863 338 E CB 0.522 30.146 29.700 -0.127 0.000 1.060 338 E HN 0.543 nan 8.360 nan 0.000 0.402 339 H N 1.062 119.870 119.070 -0.436 0.000 2.679 339 H HA 0.384 4.940 4.556 0.000 0.000 0.360 339 H C -1.118 173.970 175.328 -0.401 0.000 1.105 339 H CA -0.620 55.127 56.048 -0.502 0.000 1.196 339 H CB 1.575 30.779 29.762 -0.931 0.000 1.636 339 H HN 0.168 nan 8.280 nan 0.000 0.531 340 V N 4.295 124.163 119.914 -0.077 0.000 2.540 340 V HA 0.304 4.424 4.120 0.000 0.000 0.302 340 V C -0.025 176.074 176.094 0.009 0.000 1.035 340 V CA -0.715 61.560 62.300 -0.041 0.000 0.873 340 V CB 2.312 34.112 31.823 -0.037 0.000 0.992 340 V HN 0.508 nan 8.190 nan 0.000 0.428 341 L N 6.332 127.562 121.223 0.011 0.000 2.387 341 L HA 0.350 4.690 4.340 0.000 0.000 0.259 341 L C -1.820 175.044 176.870 -0.010 0.000 1.050 341 L CA -1.433 53.412 54.840 0.008 0.000 0.922 341 L CB 1.759 43.815 42.059 -0.005 0.000 1.280 341 L HN 0.436 nan 8.230 nan 0.000 0.449 342 P HA -0.167 nan 4.420 nan 0.000 0.216 342 P C 0.843 178.163 177.300 0.033 0.000 1.150 342 P CA 1.117 64.226 63.100 0.015 0.000 0.843 342 P CB 0.320 32.030 31.700 0.017 0.000 0.787 343 D N -0.580 119.833 120.400 0.023 0.000 2.190 343 D HA -0.142 4.498 4.640 0.000 0.000 0.200 343 D C 1.642 178.005 176.300 0.106 0.000 0.992 343 D CA 1.184 55.199 54.000 0.026 0.000 0.854 343 D CB -0.310 40.488 40.800 -0.004 0.000 0.936 343 D HN 0.365 nan 8.370 nan 0.000 0.462 344 I N -4.055 116.557 120.570 0.070 0.000 4.025 344 I HA 0.250 4.420 4.170 0.000 0.000 0.336 344 I C 0.037 176.146 176.117 -0.014 0.000 1.390 344 I CA -0.248 61.106 61.300 0.089 0.000 1.099 344 I CB 0.007 37.998 38.000 -0.014 0.000 1.049 344 I HN -0.253 nan 8.210 nan 0.000 0.394 345 M N 1.613 121.203 119.600 -0.017 0.000 2.350 345 M HA -0.184 4.296 4.480 0.000 0.000 0.190 345 M C -0.182 176.063 176.300 -0.091 0.000 0.710 345 M CA 0.794 56.054 55.300 -0.067 0.000 0.495 345 M CB -1.523 30.993 32.600 -0.141 0.000 1.136 345 M HN 0.693 nan 8.290 nan 0.000 0.901 346 A N 0.372 123.132 122.820 -0.099 0.000 2.539 346 A HA 0.945 5.265 4.320 0.000 0.000 0.296 346 A C -0.083 177.470 177.584 -0.052 0.000 1.073 346 A CA 0.107 52.081 52.037 -0.105 0.000 0.700 346 A CB 1.810 20.649 19.000 -0.267 0.000 1.296 346 A HN 0.639 nan 8.150 nan 0.000 0.405 347 S N -0.142 115.545 115.700 -0.022 0.000 2.595 347 S HA 0.945 5.415 4.470 0.000 0.000 0.281 347 S C -0.879 173.716 174.600 -0.009 0.000 1.117 347 S CA -0.544 57.618 58.200 -0.063 0.000 0.873 347 S CB 1.444 64.536 63.200 -0.180 0.000 1.108 347 S HN 1.934 nan 8.310 nan 0.000 0.477 348 Y N -1.602 118.609 120.300 -0.147 0.000 2.624 348 Y HA 0.794 5.344 4.550 0.000 0.000 0.334 348 Y C -0.865 175.048 175.900 0.023 0.000 1.155 348 Y CA -0.952 57.077 58.100 -0.119 0.000 1.046 348 Y CB 0.686 39.202 38.460 0.093 0.000 1.316 348 Y HN 0.935 nan 8.280 nan 0.000 0.457 349 S N 1.252 117.129 115.700 0.295 0.000 2.549 349 S HA 0.762 5.232 4.470 0.000 0.000 0.297 349 S C -1.730 173.165 174.600 0.491 0.000 1.115 349 S CA -0.577 57.801 58.200 0.296 0.000 1.059 349 S CB 2.005 65.434 63.200 0.383 0.000 1.046 349 S HN 0.928 nan 8.310 nan 0.000 0.506 350 Y N 0.975 121.434 120.300 0.265 0.000 2.470 350 Y HA 0.502 5.052 4.550 0.000 0.000 0.341 350 Y C -1.738 174.289 175.900 0.211 0.000 1.021 350 Y CA -0.931 57.352 58.100 0.305 0.000 1.025 350 Y CB 1.995 40.716 38.460 0.436 0.000 1.266 350 Y HN 0.845 nan 8.280 nan 0.000 0.448 351 D N 4.379 124.547 120.400 -0.385 0.000 2.461 351 D HA 0.414 5.054 4.640 0.000 0.000 0.240 351 D C 0.337 176.288 176.300 -0.582 0.000 1.094 351 D CA 0.194 54.020 54.000 -0.290 0.000 0.868 351 D CB 1.746 42.479 40.800 -0.111 0.000 1.062 351 D HN 0.787 nan 8.370 nan 0.000 0.530 352 A N 2.721 125.329 122.820 -0.354 0.000 2.015 352 A HA -0.135 4.185 4.320 0.000 0.000 0.219 352 A C 2.017 179.552 177.584 -0.082 0.000 1.163 352 A CA 1.911 53.844 52.037 -0.173 0.000 0.646 352 A CB -0.616 18.462 19.000 0.131 0.000 0.806 352 A HN 0.635 nan 8.150 nan 0.000 0.448 353 T N -0.939 113.573 114.554 -0.071 0.000 2.929 353 T HA -0.139 4.211 4.350 0.000 0.000 0.271 353 T C 1.029 175.707 174.700 -0.037 0.000 1.085 353 T CA 1.525 63.604 62.100 -0.035 0.000 1.125 353 T CB -0.396 68.452 68.868 -0.032 0.000 0.874 353 T HN 0.651 nan 8.240 nan 0.000 0.494 354 N N -0.196 118.466 118.700 -0.064 0.000 2.143 354 N HA 0.123 4.863 4.740 0.000 0.000 0.229 354 N C -0.169 175.351 175.510 0.017 0.000 1.294 354 N CA -0.436 52.599 53.050 -0.024 0.000 0.883 354 N CB -0.010 38.449 38.487 -0.046 0.000 1.148 354 N HN 0.424 nan 8.380 nan 0.000 0.511 355 K N 0.095 120.448 120.400 -0.077 0.000 3.077 355 K HA -0.213 4.107 4.320 0.000 0.000 0.264 355 K C -1.180 175.510 176.600 0.150 0.000 1.008 355 K CA 0.423 56.697 56.287 -0.021 0.000 0.740 355 K CB -1.831 30.774 32.500 0.176 0.000 1.273 355 K HN 0.274 nan 8.250 nan 0.000 0.477 356 F N 1.258 121.116 119.950 -0.153 0.000 2.415 356 F HA 0.505 5.032 4.527 0.000 0.000 0.348 356 F C -0.069 175.796 175.800 0.107 0.000 1.119 356 F CA -1.191 56.819 58.000 0.017 0.000 1.069 356 F CB 0.880 39.861 39.000 -0.032 0.000 1.124 356 F HN 0.100 nan 8.300 nan 0.000 0.472 357 L N 7.199 128.384 121.223 -0.064 0.000 2.365 357 L HA 0.699 5.039 4.340 0.000 0.000 0.273 357 L C -1.496 175.341 176.870 -0.055 0.000 1.000 357 L CA -0.533 54.407 54.840 0.168 0.000 0.819 357 L CB 1.537 43.771 42.059 0.291 0.000 1.284 357 L HN 0.547 nan 8.230 nan 0.000 0.418 358 I N 3.386 124.046 120.570 0.150 0.000 2.499 358 I HA 0.261 4.431 4.170 0.000 0.000 0.288 358 I C -0.528 175.822 176.117 0.388 0.000 1.048 358 I CA -0.447 60.966 61.300 0.190 0.000 1.062 358 I CB 2.123 40.225 38.000 0.170 0.000 1.238 358 I HN 0.498 nan 8.210 nan 0.000 0.426 359 S N 6.952 122.861 115.700 0.349 0.000 2.410 359 S HA 0.644 5.114 4.470 0.000 0.000 0.304 359 S C -1.011 173.786 174.600 0.328 0.000 1.095 359 S CA -0.257 58.125 58.200 0.304 0.000 1.089 359 S CB -0.007 63.368 63.200 0.293 0.000 0.968 359 S HN 0.486 nan 8.310 nan 0.000 0.480 360 Y N 0.942 121.356 120.300 0.190 0.000 2.638 360 Y HA 0.643 5.193 4.550 0.000 0.000 0.335 360 Y C -1.293 174.666 175.900 0.100 0.000 1.155 360 Y CA -1.496 56.676 58.100 0.120 0.000 1.046 360 Y CB 0.422 39.002 38.460 0.200 0.000 1.303 360 Y HN 0.276 nan 8.280 nan 0.000 0.460 361 D N 2.250 122.707 120.400 0.096 0.000 2.210 361 D HA 0.220 4.860 4.640 0.000 0.000 0.249 361 D C -0.495 175.838 176.300 0.056 0.000 1.078 361 D CA -0.140 53.850 54.000 -0.015 0.000 0.875 361 D CB 1.199 41.978 40.800 -0.034 0.000 1.175 361 D HN 0.713 nan 8.370 nan 0.000 0.440 362 N N 1.128 119.858 118.700 0.050 0.000 2.530 362 N HA 0.374 5.114 4.740 0.000 0.000 0.283 362 N C -2.341 173.218 175.510 0.082 0.000 1.238 362 N CA -1.625 51.540 53.050 0.191 0.000 0.971 362 N CB -0.127 38.484 38.487 0.206 0.000 1.195 362 N HN -0.112 nan 8.380 nan 0.000 0.583 363 P HA -0.207 nan 4.420 nan 0.000 0.216 363 P C 1.366 178.700 177.300 0.057 0.000 1.153 363 P CA 1.825 64.977 63.100 0.086 0.000 0.858 363 P CB 0.175 31.940 31.700 0.108 0.000 0.789 364 Q N -0.219 119.611 119.800 0.050 0.000 2.096 364 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 364 Q C 1.837 177.851 176.000 0.024 0.000 0.982 364 Q CA 1.675 57.497 55.803 0.032 0.000 0.850 364 Q CB -0.469 28.281 28.738 0.021 0.000 0.901 364 Q HN 0.041 nan 8.270 nan 0.000 0.422 365 V N 0.923 120.845 119.914 0.012 0.000 2.427 365 V HA -0.214 3.906 4.120 0.000 0.000 0.248 365 V C 2.368 178.471 176.094 0.015 0.000 1.051 365 V CA 1.551 63.850 62.300 -0.001 0.000 1.048 365 V CB -0.940 30.868 31.823 -0.025 0.000 0.666 365 V HN 0.516 nan 8.190 nan 0.000 0.456 366 A N 0.362 123.200 122.820 0.031 0.000 1.933 366 A HA -0.232 4.088 4.320 0.000 0.000 0.218 366 A C 2.113 179.738 177.584 0.068 0.000 1.175 366 A CA 2.002 54.078 52.037 0.065 0.000 0.628 366 A CB -0.599 18.447 19.000 0.075 0.000 0.814 366 A HN 0.590 nan 8.150 nan 0.000 0.444 367 N N 0.039 118.772 118.700 0.055 0.000 2.142 367 N HA -0.066 4.674 4.740 0.000 0.000 0.186 367 N C 1.762 177.303 175.510 0.051 0.000 1.023 367 N CA 1.281 54.363 53.050 0.053 0.000 0.852 367 N CB -0.399 38.115 38.487 0.046 0.000 0.998 367 N HN 0.492 nan 8.380 nan 0.000 0.424 368 L N 1.457 122.706 121.223 0.043 0.000 2.012 368 L HA -0.172 4.168 4.340 0.000 0.000 0.210 368 L C 2.235 179.141 176.870 0.059 0.000 1.073 368 L CA 1.347 56.214 54.840 0.046 0.000 0.748 368 L CB -0.305 41.768 42.059 0.023 0.000 0.891 368 L HN 0.124 nan 8.230 nan 0.000 0.431 369 K N -0.649 119.773 120.400 0.038 0.000 2.211 369 K HA -0.089 4.231 4.320 0.000 0.000 0.203 369 K C 2.233 178.892 176.600 0.098 0.000 1.050 369 K CA 1.232 57.553 56.287 0.057 0.000 0.945 369 K CB -0.037 32.472 32.500 0.016 0.000 0.732 369 K HN 0.205 nan 8.250 nan 0.000 0.451 370 S N 0.403 116.140 115.700 0.061 0.000 2.371 370 S HA -0.082 4.388 4.470 0.000 0.000 0.224 370 S C 2.104 176.717 174.600 0.020 0.000 1.029 370 S CA 1.261 59.471 58.200 0.017 0.000 0.978 370 S CB -0.324 62.889 63.200 0.023 0.000 0.833 370 S HN 0.556 nan 8.310 nan 0.000 0.466 371 G N 0.149 108.988 108.800 0.065 0.000 2.422 371 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 371 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 371 G C 1.255 176.226 174.900 0.118 0.000 1.146 371 G CA 0.796 45.943 45.100 0.079 0.000 0.769 371 G HN 0.515 nan 8.290 nan 0.000 0.547 372 Y N 1.235 121.536 120.300 0.002 0.000 2.145 372 Y HA -0.094 4.456 4.550 0.000 0.000 0.286 372 Y C 2.612 178.506 175.900 -0.010 0.000 1.145 372 Y CA 1.333 59.434 58.100 0.002 0.000 1.148 372 Y CB -0.265 38.176 38.460 -0.031 0.000 0.981 372 Y HN 0.185 nan 8.280 nan 0.000 0.507 373 I N 0.111 120.686 120.570 0.008 0.000 2.163 373 I HA -0.376 3.794 4.170 0.000 0.000 0.243 373 I C 2.346 178.417 176.117 -0.076 0.000 1.085 373 I CA 1.849 63.087 61.300 -0.103 0.000 1.347 373 I CB -0.382 37.529 38.000 -0.149 0.000 1.044 373 I HN 0.192 nan 8.210 nan 0.000 0.408 374 K N -0.088 120.280 120.400 -0.052 0.000 2.057 374 K HA -0.153 4.167 4.320 0.000 0.000 0.206 374 K C 2.356 178.984 176.600 0.046 0.000 1.050 374 K CA 1.583 57.903 56.287 0.056 0.000 0.935 374 K CB -0.278 32.252 32.500 0.050 0.000 0.715 374 K HN 0.161 nan 8.250 nan 0.000 0.439 375 S N 0.909 116.609 115.700 0.000 0.000 2.356 375 S HA -0.106 4.364 4.470 0.000 0.000 0.223 375 S C 1.693 176.255 174.600 -0.063 0.000 1.032 375 S CA 1.085 59.279 58.200 -0.010 0.000 1.005 375 S CB -0.032 63.180 63.200 0.019 0.000 0.867 375 S HN 0.107 nan 8.310 nan 0.000 0.449 376 L N 1.298 122.415 121.223 -0.176 0.000 2.599 376 L HA 0.339 4.679 4.340 0.000 0.000 0.230 376 L C 1.566 178.380 176.870 -0.094 0.000 1.141 376 L CA 0.910 55.635 54.840 -0.191 0.000 0.877 376 L CB -0.748 41.071 42.059 -0.402 0.000 1.009 376 L HN 0.507 nan 8.230 nan 0.000 0.447 377 G N -0.034 108.752 108.800 -0.023 0.000 2.246 377 G HA2 -0.272 3.688 3.960 0.000 0.000 0.273 377 G HA3 -0.272 3.688 3.960 0.000 0.000 0.273 377 G C 0.365 175.288 174.900 0.038 0.000 1.055 377 G CA 0.171 45.294 45.100 0.038 0.000 0.851 377 G HN 0.267 nan 8.290 nan 0.000 0.500 378 L N -0.933 120.312 121.223 0.037 0.000 2.476 378 L HA 0.465 4.805 4.340 0.000 0.000 0.255 378 L C 2.013 178.947 176.870 0.106 0.000 1.218 378 L CA 0.206 55.055 54.840 0.015 0.000 0.819 378 L CB 0.321 42.351 42.059 -0.049 0.000 1.119 378 L HN 0.190 nan 8.230 nan 0.000 0.485 379 G N -0.760 108.063 108.800 0.038 0.000 2.848 379 G HA2 0.407 4.367 3.960 0.000 0.000 0.208 379 G HA3 0.407 4.367 3.960 0.000 0.000 0.208 379 G C 0.546 175.472 174.900 0.042 0.000 1.152 379 G CA 0.659 45.771 45.100 0.019 0.000 0.789 379 G HN 1.005 nan 8.290 nan 0.000 0.531 380 G N -1.500 107.345 108.800 0.075 0.000 2.270 380 G HA2 0.521 4.481 3.960 0.000 0.000 0.268 380 G HA3 0.521 4.481 3.960 0.000 0.000 0.268 380 G C -1.002 173.801 174.900 -0.162 0.000 1.312 380 G CA -0.232 44.863 45.100 -0.008 0.000 1.050 380 G HN 1.147 nan 8.290 nan 0.000 0.474 381 A N -0.448 122.213 122.820 -0.265 0.000 2.374 381 A HA 0.914 5.234 4.320 0.000 0.000 0.317 381 A C -0.193 177.016 177.584 -0.626 0.000 1.094 381 A CA -0.208 51.515 52.037 -0.522 0.000 0.765 381 A CB 1.884 20.450 19.000 -0.725 0.000 1.268 381 A HN 1.804 nan 8.150 nan 0.000 0.438 382 M N 2.135 121.330 119.600 -0.675 0.000 2.572 382 M HA 0.597 5.077 4.480 0.000 0.000 0.299 382 M C -2.338 173.734 176.300 -0.381 0.000 1.205 382 M CA -0.512 54.595 55.300 -0.322 0.000 0.876 382 M CB 1.740 34.351 32.600 0.018 0.000 1.728 382 M HN 0.791 nan 8.290 nan 0.000 0.458 383 W N 2.981 124.444 121.300 0.272 0.000 3.022 383 W HA 0.365 5.025 4.660 0.000 0.000 0.335 383 W C -1.403 175.338 176.519 0.369 0.000 1.133 383 W CA -0.706 56.810 57.345 0.285 0.000 1.219 383 W CB 1.521 31.069 29.460 0.147 0.000 1.409 383 W HN 0.704 nan 8.180 nan 0.000 0.507 384 W N 5.473 126.995 121.300 0.371 0.000 2.361 384 W HA 0.361 5.021 4.660 0.000 0.000 0.314 384 W C -1.217 175.415 176.519 0.189 0.000 1.041 384 W CA -0.423 57.028 57.345 0.177 0.000 1.241 384 W CB 1.334 30.733 29.460 -0.101 0.000 1.279 384 W HN 0.571 nan 8.180 nan 0.000 0.436 385 D N 0.873 121.180 120.400 -0.155 0.000 2.559 385 D HA 0.272 4.912 4.640 0.000 0.000 0.250 385 D C 0.902 177.036 176.300 -0.277 0.000 1.135 385 D CA -0.425 53.260 54.000 -0.524 0.000 0.955 385 D CB 1.483 41.494 40.800 -1.315 0.000 1.442 385 D HN 0.053 nan 8.370 nan 0.000 0.471 386 S N 0.077 115.633 115.700 -0.239 0.000 2.420 386 S HA -0.276 4.194 4.470 0.000 0.000 0.237 386 S C 1.799 176.129 174.600 -0.451 0.000 1.023 386 S CA 1.457 59.573 58.200 -0.140 0.000 0.991 386 S CB -1.031 62.272 63.200 0.172 0.000 0.792 386 S HN 0.621 nan 8.310 nan 0.000 0.488 387 S N 1.602 116.830 115.700 -0.788 0.000 2.481 387 S HA 0.024 4.494 4.470 0.000 0.000 0.231 387 S C 1.603 175.937 174.600 -0.443 0.000 0.996 387 S CA 0.634 58.158 58.200 -1.126 0.000 0.942 387 S CB -0.603 62.088 63.200 -0.849 0.000 0.768 387 S HN 0.797 nan 8.310 nan 0.000 0.520 388 S N -0.136 115.440 115.700 -0.207 0.000 2.575 388 S HA 0.282 4.752 4.470 0.000 0.000 0.237 388 S C -0.133 174.525 174.600 0.097 0.000 0.975 388 S CA -0.607 57.607 58.200 0.023 0.000 0.960 388 S CB -0.158 63.132 63.200 0.149 0.000 0.822 388 S HN 0.364 nan 8.310 nan 0.000 0.472 389 D N 2.226 122.643 120.400 0.028 0.000 2.383 389 D HA 0.351 4.991 4.640 0.000 0.000 0.248 389 D C 0.002 176.365 176.300 0.105 0.000 1.170 389 D CA -0.271 53.792 54.000 0.104 0.000 0.977 389 D CB 0.953 41.731 40.800 -0.037 0.000 1.120 389 D HN 0.187 nan 8.370 nan 0.000 0.481 390 K N -0.405 120.093 120.400 0.164 0.000 2.117 390 K HA 0.363 4.683 4.320 0.000 0.000 0.240 390 K C 0.243 176.867 176.600 0.041 0.000 1.031 390 K CA -0.537 55.779 56.287 0.047 0.000 0.909 390 K CB 0.746 33.253 32.500 0.012 0.000 1.097 390 K HN 0.546 nan 8.250 nan 0.000 0.492 391 T N -2.267 112.299 114.554 0.021 0.000 2.923 391 T HA 0.609 4.959 4.350 0.000 0.000 0.281 391 T C 0.773 175.483 174.700 0.017 0.000 0.995 391 T CA -0.202 61.909 62.100 0.018 0.000 0.985 391 T CB 1.375 70.254 68.868 0.019 0.000 1.114 391 T HN 0.818 nan 8.240 nan 0.000 0.548 392 G N 1.063 109.870 108.800 0.012 0.000 2.564 392 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 392 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 392 G C 0.916 175.824 174.900 0.015 0.000 1.242 392 G CA 0.215 45.321 45.100 0.011 0.000 0.951 392 G HN 1.291 nan 8.290 nan 0.000 0.564 393 S N 0.772 116.482 115.700 0.017 0.000 2.603 393 S HA 0.069 4.539 4.470 0.000 0.000 0.229 393 S C 1.335 175.958 174.600 0.039 0.000 0.972 393 S CA 1.403 59.617 58.200 0.023 0.000 0.935 393 S CB -0.038 63.174 63.200 0.020 0.000 0.769 393 S HN 0.532 nan 8.310 nan 0.000 0.536 394 D N 1.406 121.834 120.400 0.047 0.000 2.349 394 D HA 0.078 4.718 4.640 0.000 0.000 0.215 394 D C 0.766 177.146 176.300 0.132 0.000 1.016 394 D CA 0.185 54.237 54.000 0.086 0.000 0.870 394 D CB -0.041 40.795 40.800 0.061 0.000 0.917 394 D HN 0.279 nan 8.370 nan 0.000 0.524 395 S N 0.486 116.228 115.700 0.070 0.000 2.537 395 S HA 0.042 4.512 4.470 0.000 0.000 0.286 395 S C 1.513 176.106 174.600 -0.012 0.000 1.299 395 S CA -0.400 57.821 58.200 0.035 0.000 1.067 395 S CB 0.434 63.616 63.200 -0.031 0.000 0.864 395 S HN 0.111 nan 8.310 nan 0.000 0.494 396 L N 5.275 126.450 121.223 -0.080 0.000 2.109 396 L HA -0.042 4.298 4.340 0.000 0.000 0.207 396 L C 2.256 178.979 176.870 -0.246 0.000 1.086 396 L CA 0.929 55.679 54.840 -0.149 0.000 0.760 396 L CB -0.434 41.472 42.059 -0.256 0.000 0.910 396 L HN 0.738 nan 8.230 nan 0.000 0.437 397 I N -0.205 120.019 120.570 -0.576 0.000 2.127 397 I HA -0.311 3.859 4.170 0.000 0.000 0.241 397 I C 2.525 178.496 176.117 -0.245 0.000 1.075 397 I CA 1.731 62.509 61.300 -0.870 0.000 1.334 397 I CB -0.542 36.900 38.000 -0.930 0.000 1.040 397 I HN 0.263 nan 8.210 nan 0.000 0.405 398 T N -0.024 114.446 114.554 -0.141 0.000 2.720 398 T HA -0.181 4.169 4.350 0.000 0.000 0.268 398 T C 1.875 176.588 174.700 0.021 0.000 1.037 398 T CA 2.050 64.135 62.100 -0.025 0.000 1.144 398 T CB -0.394 68.462 68.868 -0.020 0.000 0.864 398 T HN 0.385 nan 8.240 nan 0.000 0.444 399 T N 1.770 116.335 114.554 0.019 0.000 2.708 399 T HA -0.079 4.271 4.350 0.000 0.000 0.266 399 T C 2.190 176.945 174.700 0.092 0.000 1.037 399 T CA 1.050 63.181 62.100 0.052 0.000 1.146 399 T CB -0.522 68.377 68.868 0.051 0.000 0.865 399 T HN 0.158 nan 8.240 nan 0.000 0.435 400 V N 1.161 121.166 119.914 0.151 0.000 2.261 400 V HA -0.145 3.975 4.120 0.000 0.000 0.246 400 V C 2.684 178.907 176.094 0.215 0.000 1.047 400 V CA 1.291 63.729 62.300 0.229 0.000 1.015 400 V CB -0.789 31.322 31.823 0.480 0.000 0.642 400 V HN 0.291 nan 8.190 nan 0.000 0.446 401 V N 0.898 120.973 119.914 0.267 0.000 2.324 401 V HA -0.295 3.825 4.120 0.000 0.000 0.250 401 V C 2.295 178.473 176.094 0.140 0.000 1.060 401 V CA 2.341 64.819 62.300 0.295 0.000 1.042 401 V CB -0.819 31.205 31.823 0.335 0.000 0.650 401 V HN 0.601 nan 8.190 nan 0.000 0.450 402 N N -0.002 118.748 118.700 0.083 0.000 2.300 402 N HA -0.023 4.717 4.740 0.000 0.000 0.179 402 N C 1.859 177.395 175.510 0.044 0.000 1.016 402 N CA 1.365 54.438 53.050 0.038 0.000 0.876 402 N CB -0.248 38.254 38.487 0.024 0.000 0.979 402 N HN 0.499 nan 8.380 nan 0.000 0.432 403 A N 1.119 123.974 122.820 0.058 0.000 1.969 403 A HA -0.010 4.310 4.320 0.000 0.000 0.218 403 A C 2.184 179.784 177.584 0.028 0.000 1.169 403 A CA 0.776 52.840 52.037 0.045 0.000 0.635 403 A CB -0.534 18.497 19.000 0.052 0.000 0.810 403 A HN 0.201 nan 8.150 nan 0.000 0.445 404 L N -1.799 119.438 121.223 0.023 0.000 2.478 404 L HA 0.152 4.492 4.340 0.000 0.000 0.223 404 L C 1.695 178.612 176.870 0.077 0.000 1.140 404 L CA 0.717 55.539 54.840 -0.029 0.000 0.842 404 L CB -0.058 41.922 42.059 -0.131 0.000 0.953 404 L HN 0.593 nan 8.230 nan 0.000 0.452 405 G N -1.266 107.573 108.800 0.066 0.000 2.273 405 G HA2 0.101 4.061 3.960 0.000 0.000 0.162 405 G HA3 0.101 4.061 3.960 0.000 0.000 0.162 405 G C 0.488 175.389 174.900 0.003 0.000 1.006 405 G CA -0.369 44.767 45.100 0.059 0.000 0.704 405 G HN 0.713 nan 8.290 nan 0.000 0.487 406 G N -1.367 107.412 108.800 -0.036 0.000 2.663 406 G HA2 0.315 4.275 3.960 0.000 0.000 0.686 406 G HA3 0.315 4.275 3.960 0.000 0.000 0.686 406 G C 0.952 175.600 174.900 -0.421 0.000 1.288 406 G CA 0.843 45.850 45.100 -0.155 0.000 0.836 406 G HN 1.802 nan 8.290 nan 0.000 0.584 407 T N -1.990 112.189 114.554 -0.625 0.000 2.897 407 T HA 0.081 4.431 4.350 0.000 0.000 0.271 407 T C 2.529 176.824 174.700 -0.676 0.000 1.084 407 T CA 2.038 63.403 62.100 -1.225 0.000 1.123 407 T CB -0.366 68.086 68.868 -0.694 0.000 0.865 407 T HN 1.999 nan 8.240 nan 0.000 0.496 408 G N 1.540 110.153 108.800 -0.312 0.000 2.470 408 G HA2 -0.062 3.899 3.960 0.000 0.000 0.220 408 G HA3 -0.062 3.899 3.960 0.000 0.000 0.220 408 G C 1.506 176.382 174.900 -0.040 0.000 1.121 408 G CA 0.929 45.952 45.100 -0.129 0.000 0.766 408 G HN 0.794 nan 8.290 nan 0.000 0.553 409 V N -3.099 116.813 119.914 -0.004 0.000 3.649 409 V HA 0.415 4.535 4.120 0.000 0.000 0.275 409 V C 0.533 176.811 176.094 0.307 0.000 1.281 409 V CA -1.021 61.364 62.300 0.142 0.000 1.143 409 V CB -0.956 31.010 31.823 0.238 0.000 0.892 409 V HN -0.031 nan 8.190 nan 0.000 0.441 410 F N 2.308 122.313 119.950 0.092 0.000 2.506 410 F HA 0.350 4.877 4.527 0.000 0.000 0.351 410 F C 1.020 176.837 175.800 0.028 0.000 1.136 410 F CA -1.350 56.701 58.000 0.085 0.000 1.298 410 F CB 0.361 39.405 39.000 0.074 0.000 1.145 410 F HN 0.315 nan 8.300 nan 0.000 0.593 411 E N 2.392 122.694 120.200 0.170 0.000 2.414 411 E HA -0.033 4.317 4.350 0.000 0.000 0.263 411 E C -0.887 175.771 176.600 0.097 0.000 1.000 411 E CA -0.332 56.112 56.400 0.073 0.000 0.914 411 E CB 0.497 30.212 29.700 0.025 0.000 0.948 411 E HN 0.378 nan 8.360 nan 0.000 0.444 412 Q N 2.286 122.127 119.800 0.070 0.000 2.322 412 Q HA 0.342 4.682 4.340 0.000 0.000 0.265 412 Q C -1.228 174.797 176.000 0.041 0.000 0.985 412 Q CA -0.449 55.389 55.803 0.059 0.000 0.849 412 Q CB 1.954 30.721 28.738 0.048 0.000 1.274 412 Q HN 0.421 nan 8.270 nan 0.000 0.449 413 S N 2.407 118.127 115.700 0.033 0.000 2.653 413 S HA 0.131 4.601 4.470 0.000 0.000 0.268 413 S C -1.093 173.518 174.600 0.019 0.000 1.153 413 S CA -0.574 57.647 58.200 0.036 0.000 1.036 413 S CB 1.055 64.298 63.200 0.072 0.000 1.103 413 S HN 0.609 nan 8.310 nan 0.000 0.466 414 Q N 3.362 123.169 119.800 0.012 0.000 2.364 414 Q HA 0.244 4.584 4.340 0.000 0.000 0.267 414 Q C 0.600 176.606 176.000 0.010 0.000 0.999 414 Q CA -0.115 55.690 55.803 0.003 0.000 0.886 414 Q CB 0.485 29.219 28.738 -0.005 0.000 1.243 414 Q HN 0.785 nan 8.270 nan 0.000 0.415 415 N N 1.656 120.364 118.700 0.014 0.000 2.364 415 N HA 0.126 4.866 4.740 0.000 0.000 0.264 415 N C -1.064 174.486 175.510 0.068 0.000 1.263 415 N CA -0.540 52.542 53.050 0.053 0.000 0.959 415 N CB 0.581 39.095 38.487 0.045 0.000 1.204 415 N HN 0.522 nan 8.380 nan 0.000 0.550 416 E N -0.822 119.477 120.200 0.164 0.000 2.156 416 E HA 0.337 4.687 4.350 0.000 0.000 0.279 416 E C -0.442 176.318 176.600 0.266 0.000 0.965 416 E CA -0.315 56.184 56.400 0.166 0.000 0.789 416 E CB 0.667 30.533 29.700 0.276 0.000 1.098 416 E HN 0.662 nan 8.360 nan 0.000 0.397 417 L N 2.428 123.751 121.223 0.166 0.000 2.701 417 L HA 0.328 4.668 4.340 0.000 0.000 0.238 417 L C 0.222 177.317 176.870 0.375 0.000 1.106 417 L CA -0.103 54.914 54.840 0.295 0.000 0.898 417 L CB 0.553 42.667 42.059 0.092 0.000 1.188 417 L HN 0.462 nan 8.230 nan 0.000 0.508 418 D N 0.069 120.491 120.400 0.037 0.000 2.317 418 D HA 0.186 4.826 4.640 0.000 0.000 0.234 418 D C -1.249 174.843 176.300 -0.346 0.000 1.112 418 D CA -0.173 53.804 54.000 -0.037 0.000 0.840 418 D CB 0.714 41.480 40.800 -0.056 0.000 1.078 418 D HN -0.060 nan 8.370 nan 0.000 0.486 419 Y N 4.701 125.066 120.300 0.107 0.000 2.662 419 Y HA 0.243 4.793 4.550 0.000 0.000 0.358 419 Y C -1.396 174.536 175.900 0.054 0.000 1.041 419 Y CA -1.536 56.627 58.100 0.104 0.000 1.184 419 Y CB 1.779 40.255 38.460 0.026 0.000 1.114 419 Y HN 0.324 nan 8.280 nan 0.000 0.650 420 P HA -0.136 nan 4.420 nan 0.000 0.225 420 P C 0.715 178.052 177.300 0.061 0.000 1.148 420 P CA 1.317 64.450 63.100 0.055 0.000 0.779 420 P CB 0.432 32.140 31.700 0.012 0.000 0.780 421 V N -3.629 116.351 119.914 0.110 0.000 3.006 421 V HA 0.317 4.437 4.120 0.000 0.000 0.357 421 V C 0.707 176.830 176.094 0.047 0.000 1.377 421 V CA -0.675 61.673 62.300 0.080 0.000 1.198 421 V CB -0.595 31.294 31.823 0.110 0.000 1.216 421 V HN -0.019 nan 8.190 nan 0.000 0.520 422 S N 1.669 117.397 115.700 0.046 0.000 2.549 422 S HA 0.153 4.623 4.470 0.000 0.000 0.279 422 S C 1.372 175.889 174.600 -0.138 0.000 1.321 422 S CA 0.366 58.546 58.200 -0.032 0.000 1.054 422 S CB 1.279 64.478 63.200 -0.002 0.000 0.899 422 S HN 0.816 nan 8.310 nan 0.000 0.497 423 Q N 3.348 122.962 119.800 -0.309 0.000 2.369 423 Q HA -0.047 4.293 4.340 0.000 0.000 0.206 423 Q C -0.672 175.049 176.000 -0.465 0.000 0.963 423 Q CA 1.025 56.578 55.803 -0.416 0.000 0.894 423 Q CB -0.306 28.085 28.738 -0.577 0.000 0.965 423 Q HN 0.751 nan 8.270 nan 0.000 0.475 424 Y N 2.433 122.648 120.300 -0.143 0.000 2.452 424 Y HA 0.118 4.668 4.550 0.000 0.000 0.348 424 Y C 0.613 176.406 175.900 -0.179 0.000 0.985 424 Y CA -0.989 56.998 58.100 -0.187 0.000 1.214 424 Y CB 0.806 39.103 38.460 -0.271 0.000 1.136 424 Y HN 0.041 nan 8.280 nan 0.000 0.523 425 D N 1.702 122.090 120.400 -0.019 0.000 2.123 425 D HA -0.212 4.428 4.640 0.000 0.000 0.196 425 D C 1.594 177.848 176.300 -0.077 0.000 0.992 425 D CA 1.673 55.645 54.000 -0.047 0.000 0.833 425 D CB -0.028 40.752 40.800 -0.034 0.000 0.954 425 D HN 0.646 nan 8.370 nan 0.000 0.455 426 N N 1.426 120.053 118.700 -0.121 0.000 2.142 426 N HA -0.149 4.591 4.740 0.000 0.000 0.186 426 N C 2.094 177.477 175.510 -0.211 0.000 1.023 426 N CA 0.597 53.547 53.050 -0.166 0.000 0.852 426 N CB -1.026 37.316 38.487 -0.242 0.000 0.998 426 N HN 0.272 nan 8.380 nan 0.000 0.424 427 L N 0.083 121.133 121.223 -0.288 0.000 2.109 427 L HA 0.070 4.410 4.340 0.000 0.000 0.207 427 L C 2.811 179.494 176.870 -0.312 0.000 1.086 427 L CA 0.809 55.370 54.840 -0.466 0.000 0.760 427 L CB -0.150 41.561 42.059 -0.579 0.000 0.910 427 L HN 0.118 nan 8.230 nan 0.000 0.437 428 R N 0.034 120.445 120.500 -0.148 0.000 2.148 428 R HA -0.129 4.211 4.340 0.000 0.000 0.227 428 R C 0.895 177.176 176.300 -0.032 0.000 1.103 428 R CA 1.618 57.687 56.100 -0.052 0.000 0.983 428 R CB -0.149 30.132 30.300 -0.030 0.000 0.874 428 R HN 0.480 nan 8.270 nan 0.000 0.451 429 N N -0.801 117.867 118.700 -0.053 0.000 2.295 429 N HA 0.126 4.866 4.740 0.000 0.000 0.221 429 N C 0.085 175.593 175.510 -0.003 0.000 1.129 429 N CA 0.459 53.495 53.050 -0.022 0.000 0.836 429 N CB 1.264 39.735 38.487 -0.026 0.000 1.040 429 N HN 0.362 nan 8.380 nan 0.000 0.494 430 G N 1.059 109.864 108.800 0.007 0.000 2.148 430 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 430 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 430 G C 0.404 175.393 174.900 0.147 0.000 0.981 430 G CA 0.215 45.389 45.100 0.124 0.000 0.670 430 G HN 0.356 nan 8.290 nan 0.000 0.528 431 M N -0.508 119.085 119.600 -0.012 0.000 2.573 431 M HA -0.142 4.338 4.480 0.000 0.000 0.184 431 M C 0.401 176.711 176.300 0.017 0.000 0.953 431 M CA 0.365 55.654 55.300 -0.020 0.000 0.592 431 M CB -1.118 31.526 32.600 0.074 0.000 1.151 431 M HN 0.484 nan 8.290 nan 0.000 0.850 432 Q N 1.286 121.084 119.800 -0.003 0.000 2.311 432 Q HA 0.598 4.938 4.340 0.000 0.000 0.272 432 Q C 0.700 176.695 176.000 -0.009 0.000 1.012 432 Q CA 0.928 56.731 55.803 0.000 0.000 0.891 432 Q CB 0.549 29.286 28.738 -0.002 0.000 1.201 432 Q HN 0.706 nan 8.270 nan 0.000 0.391 433 T N 0.000 114.549 114.554 -0.009 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 433 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658