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 1dc5_1_A DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY MAYMLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVMT GPKDNTPMFV KGANFDKYAX GQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLMTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGMA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEMKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNETGYSN KVLDLIAHIS K 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.679 174.700 -0.034 0.000 1.109 0 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 0 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 1 I N 1.244 121.788 120.570 -0.043 0.000 2.371 1 I HA 0.446 4.615 4.170 -0.001 0.000 0.290 1 I C 0.033 176.119 176.117 -0.052 0.000 1.028 1 I CA -0.766 60.503 61.300 -0.051 0.000 1.345 1 I CB 0.939 38.901 38.000 -0.064 0.000 1.407 1 I HN 0.394 nan 8.210 nan 0.000 0.501 2 K N 5.575 125.943 120.400 -0.052 0.000 2.285 2 K HA 0.407 4.727 4.320 -0.001 0.000 0.286 2 K C -0.840 175.708 176.600 -0.086 0.000 1.072 2 K CA -0.213 56.044 56.287 -0.051 0.000 0.913 2 K CB 0.924 33.404 32.500 -0.032 0.000 1.067 2 K HN 0.315 nan 8.250 nan 0.000 0.479 3 V N 1.734 121.599 119.914 -0.081 0.000 2.547 3 V HA 0.736 4.856 4.120 -0.001 0.000 0.299 3 V C 0.506 176.521 176.094 -0.130 0.000 1.040 3 V CA -1.067 61.159 62.300 -0.124 0.000 0.913 3 V CB 1.951 33.725 31.823 -0.082 0.000 0.992 3 V HN 0.770 nan 8.190 nan 0.000 0.449 4 G N 3.618 112.235 108.800 -0.304 0.000 2.626 4 G HA2 0.706 4.666 3.960 -0.001 0.000 0.304 4 G HA3 0.706 4.666 3.960 -0.001 0.000 0.304 4 G C -1.008 173.697 174.900 -0.325 0.000 1.385 4 G CA -0.544 44.337 45.100 -0.365 0.000 0.957 4 G HN 0.604 nan 8.290 nan 0.000 0.504 5 I N 1.897 122.476 120.570 0.015 0.000 2.365 5 I HA 0.200 4.369 4.170 -0.001 0.000 0.291 5 I C -0.200 176.056 176.117 0.233 0.000 1.004 5 I CA -0.741 60.630 61.300 0.118 0.000 1.311 5 I CB 1.734 39.887 38.000 0.254 0.000 1.401 5 I HN 0.331 nan 8.210 nan 0.000 0.491 6 N N 4.817 123.652 118.700 0.226 0.000 2.518 6 N HA 0.582 5.322 4.740 -0.001 0.000 0.254 6 N C -0.565 175.124 175.510 0.299 0.000 0.979 6 N CA -0.083 53.169 53.050 0.337 0.000 0.930 6 N CB 1.252 39.996 38.487 0.427 0.000 1.152 6 N HN 0.841 nan 8.380 nan 0.000 0.505 7 G N 2.668 111.635 108.800 0.278 0.000 3.373 7 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.685 7 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.685 7 G C -0.897 174.176 174.900 0.287 0.000 1.166 7 G CA -0.844 44.398 45.100 0.236 0.000 1.063 7 G HN 0.416 nan 8.290 nan 0.000 0.481 8 F N 3.525 123.497 119.950 0.037 0.000 2.980 8 F HA 0.509 5.036 4.527 -0.001 0.000 0.299 8 F C 1.292 177.083 175.800 -0.014 0.000 1.211 8 F CA -0.190 57.807 58.000 -0.006 0.000 1.328 8 F CB 0.094 39.056 39.000 -0.064 0.000 1.154 8 F HN 0.662 nan 8.300 nan 0.000 0.528 9 G N 0.509 109.291 108.800 -0.030 0.000 2.509 9 G HA2 0.136 4.095 3.960 -0.001 0.000 0.269 9 G HA3 0.136 4.095 3.960 -0.001 0.000 0.269 9 G C 1.127 175.950 174.900 -0.128 0.000 1.416 9 G CA -0.386 44.677 45.100 -0.062 0.000 1.052 9 G HN 0.094 nan 8.290 nan 0.000 0.542 10 R N -0.837 119.628 120.500 -0.058 0.000 2.083 10 R HA -0.080 4.259 4.340 -0.001 0.000 0.237 10 R C 2.428 178.720 176.300 -0.013 0.000 1.137 10 R CA 0.857 56.936 56.100 -0.035 0.000 0.951 10 R CB -0.864 29.448 30.300 0.020 0.000 0.851 10 R HN 0.421 nan 8.270 nan 0.000 0.434 11 I N -0.081 120.508 120.570 0.032 0.000 2.202 11 I HA -0.109 4.060 4.170 -0.001 0.000 0.242 11 I C 2.421 178.573 176.117 0.058 0.000 1.091 11 I CA 1.523 62.880 61.300 0.094 0.000 1.368 11 I CB -1.749 36.351 38.000 0.167 0.000 1.058 11 I HN 0.209 nan 8.210 nan 0.000 0.410 12 G N 0.951 109.764 108.800 0.021 0.000 2.440 12 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 12 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 12 G C 1.876 176.703 174.900 -0.122 0.000 1.154 12 G CA 0.305 45.428 45.100 0.038 0.000 0.767 12 G HN 0.313 nan 8.290 nan 0.000 0.552 13 R N -0.362 119.849 120.500 -0.482 0.000 2.090 13 R HA 0.064 4.404 4.340 -0.001 0.000 0.228 13 R C 2.322 178.539 176.300 -0.139 0.000 1.110 13 R CA 0.668 56.361 56.100 -0.678 0.000 0.973 13 R CB -0.247 29.572 30.300 -0.803 0.000 0.869 13 R HN 0.287 nan 8.270 nan 0.000 0.440 14 I N 0.420 120.953 120.570 -0.063 0.000 2.761 14 I HA -0.114 4.056 4.170 -0.001 0.000 0.261 14 I C 2.246 178.386 176.117 0.037 0.000 1.198 14 I CA 0.779 62.076 61.300 -0.005 0.000 1.482 14 I CB -0.632 37.354 38.000 -0.023 0.000 1.100 14 I HN -0.093 nan 8.210 nan 0.000 0.445 15 V N 0.564 120.520 119.914 0.070 0.000 2.323 15 V HA -0.268 3.852 4.120 -0.001 0.000 0.244 15 V C 2.366 178.527 176.094 0.112 0.000 1.041 15 V CA 1.546 63.895 62.300 0.081 0.000 1.025 15 V CB -0.664 31.220 31.823 0.102 0.000 0.656 15 V HN 0.270 nan 8.190 nan 0.000 0.451 16 F N 1.024 121.015 119.950 0.068 0.000 2.120 16 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 16 F C 2.602 178.469 175.800 0.112 0.000 1.095 16 F CA 1.931 60.002 58.000 0.118 0.000 1.249 16 F CB -0.177 38.961 39.000 0.231 0.000 0.995 16 F HN -0.031 nan 8.300 nan 0.000 0.480 17 R N 0.050 120.677 120.500 0.213 0.000 2.070 17 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 17 R C 2.482 178.810 176.300 0.046 0.000 1.138 17 R CA 1.372 57.593 56.100 0.202 0.000 0.936 17 R CB -1.097 29.334 30.300 0.219 0.000 0.839 17 R HN 0.391 nan 8.270 nan 0.000 0.429 18 A N 1.199 124.024 122.820 0.008 0.000 1.978 18 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 18 A C 2.335 179.888 177.584 -0.052 0.000 1.170 18 A CA 1.742 53.764 52.037 -0.025 0.000 0.636 18 A CB -0.605 18.380 19.000 -0.025 0.000 0.810 18 A HN 0.457 nan 8.150 nan 0.000 0.448 19 A N -1.052 121.718 122.820 -0.082 0.000 1.978 19 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 19 A C 2.072 179.571 177.584 -0.142 0.000 1.170 19 A CA 1.743 53.708 52.037 -0.120 0.000 0.636 19 A CB -0.417 18.484 19.000 -0.165 0.000 0.810 19 A HN 0.516 nan 8.150 nan 0.000 0.448 20 Q N 0.621 120.326 119.800 -0.159 0.000 2.061 20 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 20 Q C 1.504 177.460 176.000 -0.073 0.000 0.984 20 Q CA 1.752 57.485 55.803 -0.117 0.000 0.846 20 Q CB -0.493 28.217 28.738 -0.046 0.000 0.902 20 Q HN 0.838 nan 8.270 nan 0.000 0.421 21 K N 0.759 121.122 120.400 -0.061 0.000 2.569 21 K HA 0.083 4.403 4.320 -0.001 0.000 0.193 21 K C 0.994 177.568 176.600 -0.043 0.000 1.026 21 K CA 0.061 56.318 56.287 -0.050 0.000 1.093 21 K CB 0.417 32.890 32.500 -0.045 0.000 0.849 21 K HN 0.056 nan 8.250 nan 0.000 0.509 22 R N 0.619 121.090 120.500 -0.049 0.000 2.515 22 R HA 0.133 4.473 4.340 -0.001 0.000 0.209 22 R C 1.248 177.525 176.300 -0.037 0.000 1.255 22 R CA 0.695 56.770 56.100 -0.041 0.000 1.006 22 R CB 0.433 30.705 30.300 -0.046 0.000 1.839 22 R HN 0.299 nan 8.270 nan 0.000 0.514 23 S N -1.843 113.836 115.700 -0.035 0.000 2.126 23 S HA -0.066 4.404 4.470 -0.001 0.000 0.242 23 S C 0.666 175.248 174.600 -0.030 0.000 0.898 23 S CA 0.019 58.201 58.200 -0.030 0.000 1.395 23 S CB -0.226 62.960 63.200 -0.024 0.000 0.966 23 S HN 0.694 nan 8.310 nan 0.000 0.435 24 D N 1.477 121.859 120.400 -0.031 0.000 2.323 24 D HA 0.238 4.878 4.640 -0.001 0.000 0.209 24 D C 0.710 176.986 176.300 -0.039 0.000 0.973 24 D CA 0.233 54.214 54.000 -0.033 0.000 0.874 24 D CB 0.280 41.062 40.800 -0.031 0.000 0.930 24 D HN 0.486 nan 8.370 nan 0.000 0.521 25 I N -0.114 120.430 120.570 -0.044 0.000 2.910 25 I HA 0.306 4.476 4.170 -0.001 0.000 0.310 25 I C -0.411 175.675 176.117 -0.052 0.000 1.043 25 I CA -0.878 60.392 61.300 -0.051 0.000 1.053 25 I CB 2.646 40.612 38.000 -0.056 0.000 1.242 25 I HN -0.208 nan 8.210 nan 0.000 0.452 26 E N 4.669 124.839 120.200 -0.051 0.000 2.307 26 E HA 0.305 4.655 4.350 -0.001 0.000 0.280 26 E C -1.610 174.970 176.600 -0.032 0.000 0.900 26 E CA -0.629 55.744 56.400 -0.045 0.000 0.790 26 E CB 1.454 31.137 29.700 -0.027 0.000 1.261 26 E HN 0.329 nan 8.360 nan 0.000 0.405 27 I N 5.742 126.292 120.570 -0.033 0.000 2.416 27 I HA 0.028 4.198 4.170 -0.001 0.000 0.288 27 I C 1.378 177.550 176.117 0.091 0.000 1.051 27 I CA 0.158 61.483 61.300 0.043 0.000 1.375 27 I CB 0.919 38.979 38.000 0.100 0.000 1.407 27 I HN 0.582 nan 8.210 nan 0.000 0.516 28 V N 3.837 123.802 119.914 0.086 0.000 3.455 28 V HA 0.626 4.746 4.120 -0.001 0.000 0.250 28 V C 0.569 176.736 176.094 0.122 0.000 1.230 28 V CA 0.508 62.861 62.300 0.089 0.000 1.105 28 V CB 0.748 32.608 31.823 0.062 0.000 0.850 28 V HN 0.724 nan 8.190 nan 0.000 0.461 29 A N -0.147 122.776 122.820 0.171 0.000 2.572 29 A HA 0.871 5.191 4.320 -0.001 0.000 0.295 29 A C -1.325 176.396 177.584 0.229 0.000 1.072 29 A CA -0.585 51.586 52.037 0.224 0.000 0.691 29 A CB 1.825 21.060 19.000 0.392 0.000 1.291 29 A HN 0.342 nan 8.150 nan 0.000 0.404 30 I N 1.319 121.964 120.570 0.124 0.000 2.534 30 I HA 0.338 4.508 4.170 -0.001 0.000 0.288 30 I C -0.709 175.428 176.117 0.033 0.000 1.077 30 I CA -0.440 60.882 61.300 0.036 0.000 1.051 30 I CB 2.464 40.266 38.000 -0.329 0.000 1.234 30 I HN 0.775 nan 8.210 nan 0.000 0.425 31 N N 4.148 122.928 118.700 0.133 0.000 2.269 31 N HA 0.659 5.399 4.740 -0.001 0.000 0.304 31 N C -1.470 174.107 175.510 0.111 0.000 1.072 31 N CA -0.164 52.936 53.050 0.084 0.000 0.802 31 N CB 1.647 40.185 38.487 0.086 0.000 1.348 31 N HN 0.587 nan 8.380 nan 0.000 0.484 32 D N 1.037 121.481 120.400 0.074 0.000 2.871 32 D HA 0.177 4.816 4.640 -0.001 0.000 0.330 32 D C -1.569 174.772 176.300 0.069 0.000 1.364 32 D CA -0.429 53.630 54.000 0.099 0.000 0.759 32 D CB 0.367 41.235 40.800 0.113 0.000 1.325 32 D HN 0.393 nan 8.370 nan 0.000 0.452 33 L N 1.911 123.183 121.223 0.081 0.000 2.843 33 L HA 0.475 4.814 4.340 -0.001 0.000 0.234 33 L C -0.470 176.456 176.870 0.095 0.000 1.264 33 L CA -0.142 54.743 54.840 0.075 0.000 1.052 33 L CB -0.410 41.696 42.059 0.078 0.000 1.372 33 L HN 0.153 nan 8.230 nan 0.000 0.466 37 A N 1.568 124.380 122.820 -0.013 0.000 1.940 37 A HA -0.264 4.055 4.320 -0.001 0.000 0.221 37 A C 1.506 179.100 177.584 0.017 0.000 1.190 37 A CA 2.709 54.722 52.037 -0.040 0.000 0.647 37 A CB -0.484 18.474 19.000 -0.070 0.000 0.821 37 A HN 0.687 nan 8.150 nan 0.000 0.457 38 D N -2.340 118.096 120.400 0.060 0.000 2.219 38 D HA -0.182 4.458 4.640 -0.001 0.000 0.205 38 D C 1.677 178.113 176.300 0.227 0.000 0.970 38 D CA 1.315 55.380 54.000 0.109 0.000 0.851 38 D CB -0.611 40.235 40.800 0.076 0.000 0.943 38 D HN 0.499 nan 8.370 nan 0.000 0.488 39 Y N 0.775 121.115 120.300 0.067 0.000 2.286 39 Y HA 0.205 4.754 4.550 -0.000 0.000 0.293 39 Y C 2.355 178.364 175.900 0.181 0.000 1.124 39 Y CA 0.522 58.701 58.100 0.133 0.000 1.178 39 Y CB -0.402 38.111 38.460 0.089 0.000 1.010 39 Y HN -0.125 nan 8.280 nan 0.000 0.536 40 M N -0.760 118.888 119.600 0.080 0.000 2.159 40 M HA -0.198 4.282 4.480 -0.001 0.000 0.263 40 M C 2.310 178.619 176.300 0.014 0.000 1.063 40 M CA 1.742 57.020 55.300 -0.037 0.000 1.110 40 M CB -0.296 32.175 32.600 -0.215 0.000 1.374 40 M HN 0.341 nan 8.290 nan 0.000 0.411 41 A N -0.782 122.060 122.820 0.038 0.000 1.898 41 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 41 A C 1.912 179.572 177.584 0.126 0.000 1.181 41 A CA 1.360 53.417 52.037 0.034 0.000 0.620 41 A CB -1.060 17.975 19.000 0.058 0.000 0.819 41 A HN 0.615 nan 8.150 nan 0.000 0.442 42 Y N 0.311 120.697 120.300 0.143 0.000 2.145 42 Y HA -0.217 4.332 4.550 -0.000 0.000 0.286 42 Y C 2.265 178.296 175.900 0.218 0.000 1.145 42 Y CA 2.173 60.421 58.100 0.246 0.000 1.148 42 Y CB -0.415 38.236 38.460 0.319 0.000 0.981 42 Y HN 0.272 nan 8.280 nan 0.000 0.507 43 M N -0.828 118.751 119.600 -0.035 0.000 2.202 43 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 43 M C 2.055 178.269 176.300 -0.143 0.000 1.063 43 M CA 1.610 56.806 55.300 -0.173 0.000 1.097 43 M CB -0.361 32.157 32.600 -0.137 0.000 1.382 43 M HN 0.447 nan 8.290 nan 0.000 0.413 44 L N 0.269 121.450 121.223 -0.070 0.000 2.131 44 L HA -0.069 4.271 4.340 -0.001 0.000 0.206 44 L C 2.051 178.849 176.870 -0.120 0.000 1.087 44 L CA 1.865 56.633 54.840 -0.119 0.000 0.767 44 L CB -0.408 41.537 42.059 -0.190 0.000 0.917 44 L HN 0.062 nan 8.230 nan 0.000 0.441 45 K N -1.276 119.044 120.400 -0.133 0.000 2.057 45 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 45 K C -0.377 175.960 176.600 -0.438 0.000 1.050 45 K CA 1.285 57.422 56.287 -0.250 0.000 0.935 45 K CB -0.123 32.166 32.500 -0.351 0.000 0.715 45 K HN 0.212 nan 8.250 nan 0.000 0.439 46 Y N 0.202 120.426 120.300 -0.126 0.000 2.331 46 Y HA 0.281 4.831 4.550 -0.000 0.000 0.334 46 Y C -0.636 175.192 175.900 -0.120 0.000 0.960 46 Y CA -1.235 56.796 58.100 -0.114 0.000 1.130 46 Y CB 1.516 39.872 38.460 -0.173 0.000 1.164 46 Y HN -0.114 nan 8.280 nan 0.000 0.458 47 D N 1.308 121.765 120.400 0.096 0.000 2.593 47 D HA 0.211 4.850 4.640 -0.001 0.000 0.251 47 D C 0.047 176.373 176.300 0.044 0.000 1.140 47 D CA -0.130 53.904 54.000 0.057 0.000 0.855 47 D CB 2.016 42.874 40.800 0.097 0.000 1.267 47 D HN 0.590 nan 8.370 nan 0.000 0.532 48 S N 1.564 117.271 115.700 0.012 0.000 2.423 48 S HA -0.087 4.383 4.470 -0.001 0.000 0.231 48 S C 1.640 176.204 174.600 -0.060 0.000 1.014 48 S CA 1.040 59.237 58.200 -0.005 0.000 0.965 48 S CB 0.244 63.441 63.200 -0.005 0.000 0.785 48 S HN 0.562 nan 8.310 nan 0.000 0.495 49 T N 0.133 114.605 114.554 -0.136 0.000 3.039 49 T HA 0.101 4.451 4.350 -0.001 0.000 0.250 49 T C 0.982 175.416 174.700 -0.442 0.000 1.052 49 T CA 0.488 62.393 62.100 -0.325 0.000 1.125 49 T CB -0.048 68.515 68.868 -0.507 0.000 0.908 49 T HN 0.442 nan 8.240 nan 0.000 0.473 50 H N 0.549 119.631 119.070 0.021 0.000 2.672 50 H HA 0.477 5.033 4.556 -0.001 0.000 0.277 50 H C 1.360 176.703 175.328 0.026 0.000 1.074 50 H CA 0.399 56.461 56.048 0.023 0.000 1.173 50 H CB 0.281 30.061 29.762 0.031 0.000 1.558 50 H HN 0.488 nan 8.280 nan 0.000 0.539 51 G N 1.733 110.591 108.800 0.096 0.000 2.756 51 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.678 51 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.678 51 G C -0.458 174.491 174.900 0.082 0.000 1.349 51 G CA -0.922 44.225 45.100 0.078 0.000 0.847 51 G HN 0.318 nan 8.290 nan 0.000 0.548 52 R N -0.757 119.772 120.500 0.049 0.000 2.679 52 R HA 0.313 4.653 4.340 -0.001 0.000 0.268 52 R C 0.624 176.946 176.300 0.037 0.000 1.044 52 R CA -0.252 55.843 56.100 -0.010 0.000 1.105 52 R CB 0.323 30.584 30.300 -0.066 0.000 0.989 52 R HN 0.537 nan 8.270 nan 0.000 0.447 53 F N 2.403 122.293 119.950 -0.101 0.000 2.602 53 F HA -0.104 4.423 4.527 -0.001 0.000 0.385 53 F C 0.586 176.369 175.800 -0.028 0.000 1.063 53 F CA -0.261 57.718 58.000 -0.035 0.000 1.233 53 F CB 0.185 39.175 39.000 -0.017 0.000 1.067 53 F HN 0.439 nan 8.300 nan 0.000 0.564 54 D N 4.813 124.821 120.400 -0.652 0.000 2.551 54 D HA 0.457 5.097 4.640 -0.001 0.000 0.223 54 D C 0.189 175.981 176.300 -0.847 0.000 1.144 54 D CA 0.738 54.404 54.000 -0.557 0.000 1.025 54 D CB -0.395 40.201 40.800 -0.340 0.000 1.085 54 D HN 0.801 nan 8.370 nan 0.000 0.506 55 G N 0.426 108.802 108.800 -0.707 0.000 2.393 55 G HA2 0.399 4.359 3.960 -0.001 0.000 0.264 55 G HA3 0.399 4.359 3.960 -0.001 0.000 0.264 55 G C -0.975 173.940 174.900 0.025 0.000 1.221 55 G CA -0.173 44.690 45.100 -0.396 0.000 0.912 55 G HN 0.395 nan 8.290 nan 0.000 0.483 56 T N -2.326 112.374 114.554 0.243 0.000 2.861 56 T HA 0.755 5.105 4.350 -0.001 0.000 0.287 56 T C -1.067 173.811 174.700 0.297 0.000 1.003 56 T CA -0.466 61.772 62.100 0.230 0.000 0.977 56 T CB 1.676 70.624 68.868 0.133 0.000 0.996 56 T HN 1.966 nan 8.240 nan 0.000 0.448 57 V N 1.207 121.242 119.914 0.202 0.000 2.817 57 V HA 0.858 4.978 4.120 -0.001 0.000 0.303 57 V C -1.739 174.407 176.094 0.087 0.000 1.151 57 V CA -0.328 62.045 62.300 0.122 0.000 0.929 57 V CB 1.901 33.751 31.823 0.044 0.000 1.030 57 V HN 1.227 nan 8.190 nan 0.000 0.427 58 E N 2.914 123.155 120.200 0.067 0.000 2.437 58 E HA 0.705 5.055 4.350 -0.001 0.000 0.280 58 E C -1.880 174.749 176.600 0.049 0.000 1.044 58 E CA -0.561 55.876 56.400 0.062 0.000 0.826 58 E CB 2.599 32.337 29.700 0.064 0.000 1.358 58 E HN 0.645 nan 8.360 nan 0.000 0.459 59 V N 1.982 121.923 119.914 0.045 0.000 2.394 59 V HA 0.466 4.585 4.120 -0.001 0.000 0.282 59 V C -0.469 175.650 176.094 0.041 0.000 1.031 59 V CA -0.461 61.860 62.300 0.036 0.000 0.881 59 V CB 1.445 33.282 31.823 0.023 0.000 0.982 59 V HN 0.472 nan 8.190 nan 0.000 0.451 60 K N 3.224 123.658 120.400 0.055 0.000 2.535 60 K HA 0.280 4.600 4.320 -0.001 0.000 0.253 60 K C -0.383 176.266 176.600 0.082 0.000 0.953 60 K CA -0.495 55.831 56.287 0.065 0.000 0.863 60 K CB 0.698 33.243 32.500 0.074 0.000 1.111 60 K HN 0.797 nan 8.250 nan 0.000 0.431 61 D N 3.617 124.043 120.400 0.043 0.000 2.890 61 D HA -0.189 4.451 4.640 -0.001 0.000 0.226 61 D C 0.528 176.765 176.300 -0.104 0.000 1.207 61 D CA 1.684 55.695 54.000 0.019 0.000 0.764 61 D CB -0.453 40.397 40.800 0.083 0.000 0.948 61 D HN 1.138 nan 8.370 nan 0.000 0.404 62 G N 0.423 109.133 108.800 -0.149 0.000 2.180 62 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.263 62 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.263 62 G C 0.151 174.773 174.900 -0.463 0.000 0.989 62 G CA 1.359 46.287 45.100 -0.287 0.000 0.692 62 G HN 0.742 nan 8.290 nan 0.000 0.526 63 H N -1.859 117.199 119.070 -0.019 0.000 2.864 63 H HA 0.777 5.333 4.556 -0.000 0.000 0.354 63 H C 0.071 175.380 175.328 -0.032 0.000 1.208 63 H CA -1.046 54.983 56.048 -0.031 0.000 1.191 63 H CB 1.400 31.151 29.762 -0.018 0.000 1.889 63 H HN 0.141 nan 8.280 nan 0.000 0.574 64 L N 1.545 122.831 121.223 0.105 0.000 2.331 64 L HA 0.367 4.706 4.340 -0.001 0.000 0.275 64 L C -0.766 176.137 176.870 0.056 0.000 1.022 64 L CA -0.703 54.154 54.840 0.030 0.000 0.812 64 L CB 1.407 43.424 42.059 -0.069 0.000 1.257 64 L HN 0.403 nan 8.230 nan 0.000 0.435 65 I N 3.820 124.425 120.570 0.058 0.000 2.502 65 I HA 0.273 4.443 4.170 -0.001 0.000 0.276 65 I C -0.430 175.748 176.117 0.101 0.000 1.057 65 I CA -0.367 60.979 61.300 0.076 0.000 1.163 65 I CB 1.133 39.175 38.000 0.070 0.000 1.288 65 I HN 0.135 nan 8.210 nan 0.000 0.479 66 V N 5.686 125.683 119.914 0.140 0.000 2.398 66 V HA 0.434 4.553 4.120 -0.001 0.000 0.286 66 V C 0.768 177.002 176.094 0.234 0.000 1.026 66 V CA -0.756 61.676 62.300 0.221 0.000 0.868 66 V CB 1.218 33.228 31.823 0.312 0.000 0.982 66 V HN 0.727 nan 8.190 nan 0.000 0.443 67 N N 3.529 122.379 118.700 0.250 0.000 2.708 67 N HA -0.234 4.506 4.740 -0.001 0.000 0.249 67 N C 1.252 176.825 175.510 0.106 0.000 1.097 67 N CA 1.664 54.814 53.050 0.167 0.000 0.710 67 N CB -1.166 37.419 38.487 0.162 0.000 1.032 67 N HN 1.621 nan 8.380 nan 0.000 0.551 68 G N -2.071 106.788 108.800 0.100 0.000 2.225 68 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.254 68 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.254 68 G C 0.001 174.939 174.900 0.063 0.000 0.988 68 G CA 0.900 46.042 45.100 0.070 0.000 0.625 68 G HN 0.395 nan 8.290 nan 0.000 0.527 69 K N 0.573 121.019 120.400 0.077 0.000 2.123 69 K HA 0.521 4.841 4.320 -0.001 0.000 0.259 69 K C 0.006 176.649 176.600 0.071 0.000 0.960 69 K CA -0.901 55.425 56.287 0.065 0.000 0.872 69 K CB 1.663 34.201 32.500 0.063 0.000 1.079 69 K HN 0.214 nan 8.250 nan 0.000 0.440 70 K N 3.403 123.830 120.400 0.044 0.000 2.276 70 K HA 0.214 4.534 4.320 -0.001 0.000 0.285 70 K C -0.551 176.067 176.600 0.029 0.000 1.062 70 K CA -0.359 55.944 56.287 0.028 0.000 0.918 70 K CB 0.439 32.929 32.500 -0.016 0.000 1.055 70 K HN 0.486 nan 8.250 nan 0.000 0.477 71 I N 5.218 125.815 120.570 0.045 0.000 2.330 71 I HA 0.247 4.417 4.170 -0.001 0.000 0.289 71 I C 0.673 176.807 176.117 0.028 0.000 1.001 71 I CA -0.698 60.633 61.300 0.053 0.000 1.193 71 I CB 1.172 39.208 38.000 0.059 0.000 1.345 71 I HN 0.516 nan 8.210 nan 0.000 0.461 72 R N 5.365 125.874 120.500 0.014 0.000 2.449 72 R HA 0.323 4.662 4.340 -0.001 0.000 0.296 72 R C -1.229 175.141 176.300 0.116 0.000 1.047 72 R CA -0.019 56.099 56.100 0.029 0.000 1.018 72 R CB 0.734 31.036 30.300 0.002 0.000 0.962 72 R HN 0.416 nan 8.270 nan 0.000 0.428 73 V N 4.306 124.374 119.914 0.256 0.000 2.513 73 V HA 0.460 4.580 4.120 -0.001 0.000 0.299 73 V C 0.047 176.156 176.094 0.026 0.000 1.035 73 V CA -0.442 61.895 62.300 0.061 0.000 0.889 73 V CB 2.055 33.866 31.823 -0.020 0.000 0.988 73 V HN 1.029 nan 8.190 nan 0.000 0.440 74 T N 0.895 115.429 114.554 -0.033 0.000 2.843 74 T HA 0.791 5.141 4.350 -0.001 0.000 0.302 74 T C -0.626 174.047 174.700 -0.045 0.000 1.232 74 T CA -0.337 61.730 62.100 -0.055 0.000 1.009 74 T CB 2.143 70.944 68.868 -0.111 0.000 1.254 74 T HN 1.055 nan 8.240 nan 0.000 0.504 75 A N 1.502 124.301 122.820 -0.036 0.000 3.317 75 A HA 0.595 4.915 4.320 -0.001 0.000 0.307 75 A C -0.251 177.333 177.584 -0.000 0.000 1.003 75 A CA -0.663 51.371 52.037 -0.005 0.000 0.882 75 A CB 0.214 19.216 19.000 0.003 0.000 1.136 75 A HN 0.646 nan 8.150 nan 0.000 0.488 76 E N 1.187 121.383 120.200 -0.007 0.000 2.175 76 E HA 0.264 4.614 4.350 -0.001 0.000 0.278 76 E C 0.506 177.135 176.600 0.050 0.000 0.969 76 E CA -0.698 55.700 56.400 -0.004 0.000 0.796 76 E CB 1.454 31.118 29.700 -0.060 0.000 1.104 76 E HN 0.667 nan 8.360 nan 0.000 0.395 77 R N 0.966 121.499 120.500 0.056 0.000 2.119 77 R HA 0.027 4.366 4.340 -0.001 0.000 0.222 77 R C 0.331 176.695 176.300 0.106 0.000 1.088 77 R CA 0.388 56.549 56.100 0.102 0.000 0.984 77 R CB 0.068 30.416 30.300 0.081 0.000 0.884 77 R HN 0.252 nan 8.270 nan 0.000 0.447 78 D N 1.673 122.093 120.400 0.034 0.000 2.317 78 D HA 0.179 4.819 4.640 -0.001 0.000 0.234 78 D C -1.839 174.427 176.300 -0.058 0.000 1.112 78 D CA -2.801 51.186 54.000 -0.022 0.000 0.840 78 D CB 1.930 42.714 40.800 -0.027 0.000 1.078 78 D HN -0.190 nan 8.370 nan 0.000 0.486 79 P HA -0.105 nan 4.420 nan 0.000 0.216 79 P C 0.926 178.224 177.300 -0.003 0.000 1.150 79 P CA 1.099 64.175 63.100 -0.041 0.000 0.837 79 P CB 0.176 31.683 31.700 -0.321 0.000 0.786 80 A N -0.764 122.018 122.820 -0.062 0.000 2.225 80 A HA -0.163 4.156 4.320 -0.001 0.000 0.215 80 A C 1.881 179.438 177.584 -0.046 0.000 1.164 80 A CA 1.413 53.432 52.037 -0.030 0.000 0.710 80 A CB -1.045 17.929 19.000 -0.042 0.000 0.780 80 A HN 0.154 nan 8.150 nan 0.000 0.473 81 N N -0.563 118.089 118.700 -0.080 0.000 2.325 81 N HA 0.134 4.874 4.740 -0.001 0.000 0.182 81 N C 1.176 176.573 175.510 -0.188 0.000 1.088 81 N CA 0.181 53.170 53.050 -0.102 0.000 0.879 81 N CB -0.034 38.404 38.487 -0.081 0.000 0.983 81 N HN 0.475 nan 8.380 nan 0.000 0.471 82 L N 0.653 121.688 121.223 -0.313 0.000 2.551 82 L HA -0.058 4.281 4.340 -0.001 0.000 0.230 82 L C 0.442 176.954 176.870 -0.597 0.000 1.163 82 L CA 0.421 54.874 54.840 -0.646 0.000 0.826 82 L CB -0.525 40.768 42.059 -1.275 0.000 0.943 82 L HN 0.020 nan 8.230 nan 0.000 0.452 83 K N -0.640 119.582 120.400 -0.296 0.000 3.540 83 K HA -0.244 4.076 4.320 -0.001 0.000 0.274 83 K C 0.515 177.077 176.600 -0.064 0.000 0.890 83 K CA 0.330 56.541 56.287 -0.127 0.000 0.701 83 K CB -1.292 31.150 32.500 -0.096 0.000 1.523 83 K HN 0.369 nan 8.250 nan 0.000 0.450 84 W N 0.173 121.474 121.300 0.002 0.000 2.421 84 W HA -0.196 4.464 4.660 -0.000 0.000 0.270 84 W C 2.030 178.543 176.519 -0.009 0.000 1.233 84 W CA 0.684 58.023 57.345 -0.010 0.000 1.226 84 W CB -0.013 29.436 29.460 -0.019 0.000 1.121 84 W HN 0.529 nan 8.180 nan 0.000 0.579 85 D N 0.333 120.859 120.400 0.211 0.000 2.224 85 D HA -0.184 4.456 4.640 -0.001 0.000 0.205 85 D C 1.311 177.662 176.300 0.084 0.000 0.965 85 D CA 1.151 55.224 54.000 0.123 0.000 0.852 85 D CB -0.981 39.870 40.800 0.085 0.000 0.947 85 D HN 0.277 nan 8.370 nan 0.000 0.494 86 E N -0.002 120.240 120.200 0.069 0.000 2.267 86 E HA -0.094 4.256 4.350 -0.001 0.000 0.197 86 E C 1.334 177.960 176.600 0.044 0.000 0.998 86 E CA 1.030 57.453 56.400 0.038 0.000 0.830 86 E CB 0.225 29.932 29.700 0.013 0.000 0.751 86 E HN 0.316 nan 8.360 nan 0.000 0.491 87 V N -1.691 118.272 119.914 0.083 0.000 3.319 87 V HA 0.304 4.423 4.120 -0.001 0.000 0.317 87 V C 1.005 177.144 176.094 0.076 0.000 1.411 87 V CA 0.122 62.470 62.300 0.080 0.000 1.112 87 V CB 0.122 32.020 31.823 0.126 0.000 1.031 87 V HN 0.216 nan 8.190 nan 0.000 0.448 88 G N 1.410 110.253 108.800 0.072 0.000 2.366 88 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.299 88 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.299 88 G C 0.083 175.003 174.900 0.033 0.000 1.020 88 G CA 0.519 45.648 45.100 0.047 0.000 1.026 88 G HN 0.523 nan 8.290 nan 0.000 0.512 89 V N 0.513 120.458 119.914 0.051 0.000 2.555 89 V HA 0.172 4.292 4.120 -0.001 0.000 0.286 89 V C 1.261 177.310 176.094 -0.075 0.000 1.044 89 V CA 0.129 62.409 62.300 -0.034 0.000 1.026 89 V CB 1.389 33.144 31.823 -0.114 0.000 0.981 89 V HN 0.416 nan 8.190 nan 0.000 0.480 90 D N 2.820 123.163 120.400 -0.096 0.000 2.154 90 D HA 0.063 4.702 4.640 -0.001 0.000 0.211 90 D C 0.343 176.565 176.300 -0.131 0.000 0.977 90 D CA 1.216 55.162 54.000 -0.089 0.000 0.869 90 D CB 0.434 41.189 40.800 -0.075 0.000 1.022 90 D HN 0.382 nan 8.370 nan 0.000 0.461 91 V N 1.114 120.926 119.914 -0.170 0.000 2.769 91 V HA 0.412 4.532 4.120 -0.001 0.000 0.312 91 V C 0.060 175.969 176.094 -0.309 0.000 1.061 91 V CA -0.871 61.312 62.300 -0.195 0.000 0.931 91 V CB 2.726 34.463 31.823 -0.143 0.000 1.010 91 V HN -0.205 nan 8.190 nan 0.000 0.433 92 V N 2.161 121.875 119.914 -0.334 0.000 2.513 92 V HA 0.733 4.853 4.120 -0.001 0.000 0.299 92 V C 0.364 176.337 176.094 -0.201 0.000 1.035 92 V CA -0.501 61.520 62.300 -0.466 0.000 0.889 92 V CB 1.832 33.222 31.823 -0.722 0.000 0.988 92 V HN 1.043 nan 8.190 nan 0.000 0.440 93 A N 3.224 125.953 122.820 -0.150 0.000 2.366 93 A HA 0.575 4.895 4.320 -0.001 0.000 0.322 93 A C 0.008 177.641 177.584 0.081 0.000 1.397 93 A CA -0.342 51.693 52.037 -0.004 0.000 0.984 93 A CB 0.197 19.212 19.000 0.026 0.000 1.149 93 A HN 0.757 nan 8.150 nan 0.000 0.540 94 E N 2.759 123.058 120.200 0.166 0.000 1.865 94 E HA 0.460 4.810 4.350 -0.001 0.000 0.269 94 E C 0.433 177.175 176.600 0.237 0.000 1.177 94 E CA 0.238 56.822 56.400 0.306 0.000 0.932 94 E CB 0.303 30.230 29.700 0.378 0.000 1.066 94 E HN 0.536 nan 8.360 nan 0.000 0.405 95 A N 3.385 126.336 122.820 0.219 0.000 2.574 95 A HA 0.108 4.428 4.320 -0.001 0.000 0.283 95 A C 1.431 179.090 177.584 0.125 0.000 1.270 95 A CA 0.330 52.468 52.037 0.168 0.000 0.945 95 A CB -0.289 18.809 19.000 0.163 0.000 1.127 95 A HN 0.574 nan 8.150 nan 0.000 0.522 96 T N -4.705 109.911 114.554 0.105 0.000 3.009 96 T HA 0.340 4.690 4.350 -0.001 0.000 0.258 96 T C 1.670 176.316 174.700 -0.090 0.000 1.063 96 T CA 1.351 63.448 62.100 -0.006 0.000 1.139 96 T CB -0.094 68.702 68.868 -0.119 0.000 0.890 96 T HN 1.559 nan 8.240 nan 0.000 0.471 97 G N 1.193 109.937 108.800 -0.093 0.000 2.195 97 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.246 97 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.246 97 G C 0.735 175.522 174.900 -0.188 0.000 0.984 97 G CA 0.335 45.380 45.100 -0.091 0.000 0.633 97 G HN 0.562 nan 8.290 nan 0.000 0.525 98 L N -0.798 120.164 121.223 -0.435 0.000 2.477 98 L HA 0.431 4.770 4.340 -0.001 0.000 0.220 98 L C 0.634 177.149 176.870 -0.591 0.000 1.106 98 L CA 0.274 54.737 54.840 -0.630 0.000 0.851 98 L CB 0.057 41.524 42.059 -0.987 0.000 0.994 98 L HN 0.143 nan 8.230 nan 0.000 0.462 99 F N 0.719 120.697 119.950 0.047 0.000 2.471 99 F HA 0.355 4.882 4.527 -0.001 0.000 0.318 99 F C 0.318 176.139 175.800 0.035 0.000 1.308 99 F CA -0.737 57.278 58.000 0.024 0.000 1.162 99 F CB -0.112 38.883 39.000 -0.009 0.000 1.383 99 F HN -0.151 nan 8.300 nan 0.000 0.552 100 L N 1.503 122.809 121.223 0.139 0.000 2.978 100 L HA 0.294 4.634 4.340 -0.001 0.000 0.239 100 L C 0.317 177.241 176.870 0.090 0.000 1.293 100 L CA -0.075 54.828 54.840 0.104 0.000 1.085 100 L CB -0.583 41.512 42.059 0.060 0.000 1.432 100 L HN 0.442 nan 8.230 nan 0.000 0.512 101 T N -6.797 107.819 114.554 0.104 0.000 2.838 101 T HA 0.230 4.579 4.350 -0.001 0.000 0.292 101 T C 0.311 175.053 174.700 0.071 0.000 1.113 101 T CA -0.627 61.518 62.100 0.076 0.000 1.008 101 T CB 2.436 71.344 68.868 0.068 0.000 1.259 101 T HN 0.011 nan 8.240 nan 0.000 0.520 102 D N 0.217 120.649 120.400 0.053 0.000 2.084 102 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 102 D C 1.986 178.301 176.300 0.026 0.000 0.985 102 D CA 1.472 55.499 54.000 0.045 0.000 0.826 102 D CB 0.089 40.913 40.800 0.040 0.000 0.978 102 D HN 0.715 nan 8.370 nan 0.000 0.456 103 E N 0.224 120.438 120.200 0.022 0.000 2.333 103 E HA -0.165 4.185 4.350 -0.001 0.000 0.198 103 E C 1.758 178.345 176.600 -0.023 0.000 1.007 103 E CA 1.710 58.112 56.400 0.004 0.000 0.845 103 E CB -0.693 29.013 29.700 0.011 0.000 0.766 103 E HN 0.520 nan 8.360 nan 0.000 0.507 104 T N -2.072 112.480 114.554 -0.004 0.000 2.953 104 T HA 0.348 4.698 4.350 -0.001 0.000 0.247 104 T C 2.183 176.767 174.700 -0.194 0.000 1.029 104 T CA 0.916 62.984 62.100 -0.052 0.000 1.144 104 T CB -0.237 68.738 68.868 0.179 0.000 0.870 104 T HN 0.200 nan 8.240 nan 0.000 0.446 105 A N 2.058 124.838 122.820 -0.066 0.000 1.873 105 A HA 0.071 4.390 4.320 -0.001 0.000 0.215 105 A C 2.504 180.008 177.584 -0.133 0.000 1.186 105 A CA 1.623 53.593 52.037 -0.111 0.000 0.616 105 A CB -0.886 18.148 19.000 0.057 0.000 0.823 105 A HN 0.503 nan 8.150 nan 0.000 0.442 106 R N 0.164 120.639 120.500 -0.042 0.000 2.204 106 R HA -0.206 4.134 4.340 -0.001 0.000 0.253 106 R C 1.930 178.221 176.300 -0.014 0.000 1.172 106 R CA 1.848 57.947 56.100 -0.002 0.000 0.994 106 R CB -0.267 30.035 30.300 0.005 0.000 0.874 106 R HN 0.517 nan 8.270 nan 0.000 0.462 107 K N -0.808 119.526 120.400 -0.110 0.000 2.160 107 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 107 K C 1.865 178.494 176.600 0.049 0.000 1.047 107 K CA 1.497 57.725 56.287 -0.098 0.000 0.930 107 K CB -0.270 32.082 32.500 -0.247 0.000 0.720 107 K HN 0.426 nan 8.250 nan 0.000 0.450 108 H N 0.990 120.110 119.070 0.084 0.000 2.321 108 H HA -0.069 4.487 4.556 -0.001 0.000 0.300 108 H C 2.210 177.659 175.328 0.201 0.000 1.087 108 H CA 1.028 57.215 56.048 0.231 0.000 1.319 108 H CB -0.255 29.597 29.762 0.150 0.000 1.379 108 H HN 0.098 nan 8.280 nan 0.000 0.501 109 I N 0.619 121.325 120.570 0.227 0.000 2.127 109 I HA -0.234 3.936 4.170 -0.001 0.000 0.241 109 I C 2.141 178.336 176.117 0.131 0.000 1.075 109 I CA 1.462 62.846 61.300 0.141 0.000 1.334 109 I CB -1.484 36.568 38.000 0.087 0.000 1.040 109 I HN 0.193 nan 8.210 nan 0.000 0.405 110 T N 1.413 116.028 114.554 0.102 0.000 2.869 110 T HA -0.106 4.244 4.350 -0.001 0.000 0.270 110 T C 1.710 176.465 174.700 0.091 0.000 1.082 110 T CA 1.321 63.465 62.100 0.073 0.000 1.123 110 T CB -0.266 68.625 68.868 0.038 0.000 0.856 110 T HN 0.510 nan 8.240 nan 0.000 0.499 111 A N 0.041 122.957 122.820 0.160 0.000 2.251 111 A HA 0.567 4.887 4.320 -0.001 0.000 0.209 111 A C 1.912 179.616 177.584 0.199 0.000 1.187 111 A CA 0.756 52.889 52.037 0.159 0.000 0.823 111 A CB -0.311 18.812 19.000 0.205 0.000 0.846 111 A HN 0.652 nan 8.150 nan 0.000 0.486 112 G N -2.390 106.527 108.800 0.196 0.000 2.192 112 G HA2 0.188 4.148 3.960 -0.001 0.000 0.193 112 G HA3 0.188 4.148 3.960 -0.001 0.000 0.193 112 G C 0.426 175.425 174.900 0.163 0.000 0.999 112 G CA 0.083 45.282 45.100 0.166 0.000 0.659 112 G HN 1.374 nan 8.290 nan 0.000 0.503 113 A N -0.040 122.885 122.820 0.176 0.000 2.272 113 A HA 0.813 5.133 4.320 -0.001 0.000 0.275 113 A C 1.203 178.801 177.584 0.023 0.000 1.096 113 A CA 0.801 52.857 52.037 0.032 0.000 0.822 113 A CB 0.634 19.555 19.000 -0.131 0.000 1.088 113 A HN 0.203 nan 8.150 nan 0.000 0.495 114 K N -0.268 120.120 120.400 -0.019 0.000 2.108 114 K HA 0.083 4.403 4.320 -0.001 0.000 0.204 114 K C -0.122 176.479 176.600 0.003 0.000 1.036 114 K CA 1.030 57.314 56.287 -0.005 0.000 0.965 114 K CB 0.007 32.495 32.500 -0.020 0.000 0.804 114 K HN 0.709 nan 8.250 nan 0.000 0.454 115 K N 0.407 120.794 120.400 -0.022 0.000 2.480 115 K HA 0.466 4.786 4.320 -0.001 0.000 0.258 115 K C -1.236 175.354 176.600 -0.016 0.000 0.990 115 K CA -0.849 55.438 56.287 -0.001 0.000 0.857 115 K CB 2.812 35.310 32.500 -0.003 0.000 1.384 115 K HN -0.239 nan 8.250 nan 0.000 0.446 116 V N 0.971 120.903 119.914 0.032 0.000 2.680 116 V HA 0.438 4.558 4.120 -0.001 0.000 0.309 116 V C -0.887 175.243 176.094 0.059 0.000 1.052 116 V CA -0.960 61.374 62.300 0.057 0.000 0.908 116 V CB 2.000 33.917 31.823 0.157 0.000 1.001 116 V HN 0.509 nan 8.190 nan 0.000 0.431 117 V N 4.853 124.797 119.914 0.051 0.000 2.376 117 V HA 0.411 4.531 4.120 -0.001 0.000 0.287 117 V C 0.019 176.177 176.094 0.107 0.000 1.015 117 V CA -0.379 61.957 62.300 0.059 0.000 0.834 117 V CB 1.490 33.314 31.823 0.002 0.000 1.001 117 V HN 0.872 nan 8.190 nan 0.000 0.428 118 M N 3.458 123.142 119.600 0.139 0.000 2.228 118 M HA 0.181 4.661 4.480 -0.001 0.000 0.351 118 M C 0.971 177.383 176.300 0.186 0.000 1.233 118 M CA 0.101 55.500 55.300 0.165 0.000 1.129 118 M CB 0.845 33.537 32.600 0.154 0.000 1.604 118 M HN 0.722 nan 8.290 nan 0.000 0.457 119 T N -0.460 114.221 114.554 0.212 0.000 3.327 119 T HA 0.550 4.899 4.350 -0.001 0.000 0.241 119 T C 0.286 175.190 174.700 0.340 0.000 0.907 119 T CA -0.300 61.995 62.100 0.326 0.000 0.931 119 T CB -0.642 68.406 68.868 0.300 0.000 1.112 119 T HN 0.903 nan 8.240 nan 0.000 0.589 120 G N 1.032 109.982 108.800 0.250 0.000 2.466 120 G HA2 0.550 4.509 3.960 -0.001 0.000 0.291 120 G HA3 0.550 4.509 3.960 -0.001 0.000 0.291 120 G C -3.248 171.717 174.900 0.108 0.000 1.460 120 G CA -1.177 43.998 45.100 0.125 0.000 0.791 120 G HN -0.018 nan 8.290 nan 0.000 0.505 121 P HA 0.287 nan 4.420 nan 0.000 0.321 121 P C 0.381 177.705 177.300 0.039 0.000 1.338 121 P CA 0.426 63.551 63.100 0.042 0.000 0.764 121 P CB 0.586 32.291 31.700 0.008 0.000 1.641 122 K N -1.725 118.692 120.400 0.029 0.000 2.464 122 K HA 0.148 4.468 4.320 -0.001 0.000 0.206 122 K C 0.228 176.837 176.600 0.015 0.000 1.186 122 K CA 0.509 56.806 56.287 0.017 0.000 0.990 122 K CB -0.169 32.344 32.500 0.021 0.000 1.003 122 K HN 0.482 nan 8.250 nan 0.000 0.562 123 D N -1.300 119.113 120.400 0.022 0.000 2.577 123 D HA 0.011 4.651 4.640 -0.001 0.000 0.248 123 D C 0.471 176.778 176.300 0.011 0.000 1.181 123 D CA -0.444 53.566 54.000 0.017 0.000 1.083 123 D CB -0.524 40.290 40.800 0.024 0.000 1.198 123 D HN 0.017 nan 8.370 nan 0.000 0.626 124 N N -1.526 117.181 118.700 0.011 0.000 2.461 124 N HA -0.015 4.724 4.740 -0.001 0.000 0.188 124 N C -0.267 175.247 175.510 0.007 0.000 1.134 124 N CA -0.218 52.834 53.050 0.003 0.000 0.878 124 N CB -0.309 38.181 38.487 0.004 0.000 0.972 124 N HN 0.146 nan 8.380 nan 0.000 0.456 125 T N 3.471 118.040 114.554 0.024 0.000 2.867 125 T HA -0.007 4.342 4.350 -0.001 0.000 0.290 125 T C -2.274 172.432 174.700 0.011 0.000 1.025 125 T CA -0.550 61.575 62.100 0.043 0.000 1.146 125 T CB 0.462 69.370 68.868 0.065 0.000 1.024 125 T HN 0.247 nan 8.240 nan 0.000 0.519 126 P HA 0.166 nan 4.420 nan 0.000 0.271 126 P C -0.525 176.629 177.300 -0.243 0.000 1.226 126 P CA -0.091 62.914 63.100 -0.158 0.000 0.765 126 P CB 0.457 32.111 31.700 -0.075 0.000 0.835 127 M N 3.513 122.889 119.600 -0.373 0.000 2.318 127 M HA 0.437 4.916 4.480 -0.001 0.000 0.347 127 M C -0.497 175.505 176.300 -0.497 0.000 1.175 127 M CA -0.231 54.935 55.300 -0.225 0.000 1.075 127 M CB 0.719 33.258 32.600 -0.101 0.000 1.614 127 M HN 0.207 nan 8.290 nan 0.000 0.456 128 F N 1.348 121.380 119.950 0.136 0.000 2.557 128 F HA 0.559 5.086 4.527 -0.001 0.000 0.316 128 F C -0.621 175.345 175.800 0.278 0.000 1.141 128 F CA -0.890 57.236 58.000 0.209 0.000 0.922 128 F CB 1.689 40.790 39.000 0.169 0.000 1.194 128 F HN 0.117 nan 8.300 nan 0.000 0.443 129 V N 3.263 123.368 119.914 0.318 0.000 2.487 129 V HA 0.315 4.435 4.120 -0.001 0.000 0.298 129 V C -0.042 175.826 176.094 -0.377 0.000 1.028 129 V CA -1.364 60.956 62.300 0.034 0.000 0.860 129 V CB 1.789 33.611 31.823 -0.001 0.000 0.991 129 V HN 0.605 nan 8.190 nan 0.000 0.427 130 K N 2.834 122.698 120.400 -0.894 0.000 2.436 130 K HA 0.349 4.669 4.320 -0.001 0.000 0.282 130 K C 1.168 177.435 176.600 -0.556 0.000 1.044 130 K CA 1.230 56.725 56.287 -1.319 0.000 1.028 130 K CB 0.172 32.044 32.500 -1.048 0.000 0.919 130 K HN 1.155 nan 8.250 nan 0.000 0.474 131 G N 2.239 110.782 108.800 -0.428 0.000 2.176 131 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.232 131 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.232 131 G C 0.407 175.228 174.900 -0.131 0.000 0.986 131 G CA 0.294 45.270 45.100 -0.205 0.000 0.643 131 G HN 0.739 nan 8.290 nan 0.000 0.522 132 A N 0.237 122.980 122.820 -0.128 0.000 1.989 132 A HA 0.560 4.880 4.320 -0.001 0.000 0.201 132 A C 1.130 178.733 177.584 0.032 0.000 1.720 132 A CA 1.442 53.454 52.037 -0.042 0.000 0.956 132 A CB 0.233 19.211 19.000 -0.037 0.000 1.094 132 A HN 1.236 nan 8.150 nan 0.000 0.561 133 N N -0.999 117.767 118.700 0.111 0.000 2.595 133 N HA 0.158 4.898 4.740 -0.001 0.000 0.291 133 N C -0.411 175.372 175.510 0.455 0.000 1.706 133 N CA -0.289 52.908 53.050 0.245 0.000 0.867 133 N CB -0.286 38.337 38.487 0.228 0.000 1.414 133 N HN 0.076 nan 8.380 nan 0.000 0.492 134 F N 2.364 122.326 119.950 0.019 0.000 2.163 134 F HA -0.022 4.505 4.527 -0.001 0.000 0.297 134 F C 1.754 177.515 175.800 -0.066 0.000 1.094 134 F CA 1.066 58.920 58.000 -0.243 0.000 1.290 134 F CB -0.344 38.356 39.000 -0.500 0.000 1.017 134 F HN 0.232 nan 8.300 nan 0.000 0.483 135 D N -0.540 120.013 120.400 0.255 0.000 2.351 135 D HA -0.194 4.445 4.640 -0.001 0.000 0.216 135 D C 1.600 178.020 176.300 0.200 0.000 0.968 135 D CA 0.828 54.965 54.000 0.229 0.000 0.899 135 D CB -0.636 40.260 40.800 0.160 0.000 0.907 135 D HN 0.117 nan 8.370 nan 0.000 0.514 136 K N -1.124 119.428 120.400 0.253 0.000 2.487 136 K HA 0.048 4.368 4.320 -0.001 0.000 0.192 136 K C -0.215 176.556 176.600 0.284 0.000 1.027 136 K CA -0.293 56.166 56.287 0.287 0.000 1.054 136 K CB -0.282 32.449 32.500 0.386 0.000 0.824 136 K HN 0.173 nan 8.250 nan 0.000 0.510 137 Y N 0.612 120.874 120.300 -0.063 0.000 2.526 137 Y HA 0.261 4.811 4.550 -0.000 0.000 0.330 137 Y C -0.092 175.742 175.900 -0.111 0.000 1.156 137 Y CA -0.658 57.214 58.100 -0.379 0.000 1.419 137 Y CB 0.247 38.432 38.460 -0.458 0.000 1.250 137 Y HN 0.071 nan 8.280 nan 0.000 0.540 141 Q N 1.091 120.748 119.800 -0.240 0.000 2.364 141 Q HA 0.335 4.674 4.340 -0.001 0.000 0.267 141 Q C 1.164 177.299 176.000 0.226 0.000 0.999 141 Q CA 0.437 56.301 55.803 0.102 0.000 0.886 141 Q CB 1.303 30.180 28.738 0.231 0.000 1.243 141 Q HN 0.377 nan 8.270 nan 0.000 0.415 142 D N 1.268 121.750 120.400 0.137 0.000 2.333 142 D HA -0.004 4.636 4.640 -0.001 0.000 0.208 142 D C -0.020 176.345 176.300 0.108 0.000 0.984 142 D CA 0.630 54.697 54.000 0.111 0.000 0.873 142 D CB 0.370 41.213 40.800 0.070 0.000 0.935 142 D HN 0.369 nan 8.370 nan 0.000 0.521 143 I N 1.079 121.728 120.570 0.132 0.000 2.499 143 I HA 0.369 4.539 4.170 -0.001 0.000 0.288 143 I C -0.676 175.545 176.117 0.172 0.000 1.048 143 I CA -1.230 60.146 61.300 0.127 0.000 1.062 143 I CB 2.442 40.505 38.000 0.105 0.000 1.238 143 I HN -0.137 nan 8.210 nan 0.000 0.426 144 V N 1.958 121.973 119.914 0.169 0.000 3.188 144 V HA 0.782 4.902 4.120 -0.001 0.000 0.305 144 V C -0.717 175.484 176.094 0.179 0.000 1.232 144 V CA -0.616 61.822 62.300 0.230 0.000 1.043 144 V CB 1.943 33.968 31.823 0.336 0.000 1.068 144 V HN 0.722 nan 8.190 nan 0.000 0.439 145 S N 0.793 116.605 115.700 0.186 0.000 2.503 145 S HA 0.437 4.907 4.470 -0.001 0.000 0.301 145 S C 0.227 174.940 174.600 0.188 0.000 1.087 145 S CA -0.325 57.970 58.200 0.159 0.000 1.042 145 S CB 1.562 64.833 63.200 0.118 0.000 1.043 145 S HN 1.045 nan 8.310 nan 0.000 0.489 146 N N 2.469 121.288 118.700 0.198 0.000 2.314 146 N HA 0.239 4.979 4.740 -0.001 0.000 0.200 146 N C 0.879 176.562 175.510 0.289 0.000 1.135 146 N CA 0.546 53.715 53.050 0.198 0.000 0.835 146 N CB -0.270 38.228 38.487 0.018 0.000 0.989 146 N HN 0.918 nan 8.380 nan 0.000 0.478 147 A N 0.428 123.389 122.820 0.236 0.000 5.570 147 A HA -0.249 4.071 4.320 -0.001 0.000 0.277 147 A C 0.185 177.907 177.584 0.230 0.000 2.110 147 A CA 0.946 53.092 52.037 0.182 0.000 0.715 147 A CB -2.000 17.082 19.000 0.137 0.000 1.145 147 A HN 0.687 nan 8.150 nan 0.000 0.356 148 S N -2.121 113.669 115.700 0.151 0.000 2.697 148 S HA 0.554 5.024 4.470 -0.001 0.000 0.289 148 S C 1.227 175.820 174.600 -0.013 0.000 1.149 148 S CA 0.485 58.642 58.200 -0.071 0.000 0.850 148 S CB 0.951 64.101 63.200 -0.083 0.000 1.151 148 S HN 2.407 nan 8.310 nan 0.000 0.491 149 C N 0.246 119.438 119.300 -0.180 0.000 2.413 149 C HA 0.011 4.471 4.460 -0.001 0.000 0.276 149 C C 2.554 177.565 174.990 0.035 0.000 1.236 149 C CA 1.501 60.599 59.018 0.134 0.000 1.735 149 C CB -2.320 25.587 27.740 0.279 0.000 2.031 149 C HN 0.912 nan 8.230 nan 0.000 0.474 150 T N 1.119 115.690 114.554 0.028 0.000 2.788 150 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 150 T C 1.852 176.409 174.700 -0.238 0.000 1.044 150 T CA 2.301 64.272 62.100 -0.215 0.000 1.139 150 T CB -0.648 68.236 68.868 0.027 0.000 0.867 150 T HN 0.696 nan 8.240 nan 0.000 0.454 151 T N 2.185 116.680 114.554 -0.099 0.000 2.821 151 T HA -0.034 4.316 4.350 -0.001 0.000 0.267 151 T C 1.929 176.586 174.700 -0.073 0.000 1.046 151 T CA 0.667 62.725 62.100 -0.071 0.000 1.139 151 T CB -0.273 68.585 68.868 -0.016 0.000 0.871 151 T HN 0.384 nan 8.240 nan 0.000 0.454 152 N N 0.316 118.997 118.700 -0.031 0.000 2.453 152 N HA -0.064 4.675 4.740 -0.001 0.000 0.183 152 N C 1.962 177.409 175.510 -0.105 0.000 1.041 152 N CA 0.604 53.646 53.050 -0.014 0.000 0.900 152 N CB -0.115 38.444 38.487 0.122 0.000 0.961 152 N HN 0.392 nan 8.380 nan 0.000 0.443 153 C N -0.239 118.904 119.300 -0.262 0.000 2.518 153 C HA 0.175 4.635 4.460 -0.001 0.000 0.283 153 C C 2.489 177.343 174.990 -0.227 0.000 1.351 153 C CA -0.143 58.669 59.018 -0.342 0.000 1.745 153 C CB -0.902 26.293 27.740 -0.908 0.000 2.107 153 C HN 0.289 nan 8.230 nan 0.000 0.502 154 L N 2.139 123.232 121.223 -0.217 0.000 2.068 154 L HA 0.280 4.620 4.340 -0.001 0.000 0.204 154 L C 2.698 179.522 176.870 -0.077 0.000 1.076 154 L CA 2.367 57.131 54.840 -0.128 0.000 0.753 154 L CB -1.144 40.845 42.059 -0.117 0.000 0.910 154 L HN 0.350 nan 8.230 nan 0.000 0.439 155 A N 0.499 123.275 122.820 -0.074 0.000 1.869 155 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 155 A C 0.102 177.656 177.584 -0.050 0.000 1.203 155 A CA 2.462 54.467 52.037 -0.053 0.000 0.638 155 A CB -2.261 16.710 19.000 -0.049 0.000 0.831 155 A HN 0.438 nan 8.150 nan 0.000 0.450 156 P HA -0.149 nan 4.420 nan 0.000 0.216 156 P C 1.691 178.971 177.300 -0.034 0.000 1.153 156 P CA 1.176 64.244 63.100 -0.054 0.000 0.858 156 P CB -0.092 31.573 31.700 -0.059 0.000 0.789 157 L N -1.010 120.202 121.223 -0.018 0.000 2.109 157 L HA 0.038 4.378 4.340 -0.001 0.000 0.207 157 L C 2.211 179.087 176.870 0.009 0.000 1.086 157 L CA 1.620 56.467 54.840 0.011 0.000 0.760 157 L CB -1.243 40.848 42.059 0.054 0.000 0.910 157 L HN -0.142 nan 8.230 nan 0.000 0.437 158 A N -0.415 122.403 122.820 -0.003 0.000 1.902 158 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 158 A C 2.447 180.028 177.584 -0.004 0.000 1.181 158 A CA 1.938 53.977 52.037 0.003 0.000 0.623 158 A CB -0.615 18.380 19.000 -0.009 0.000 0.818 158 A HN 0.452 nan 8.150 nan 0.000 0.443 159 K N -0.232 120.156 120.400 -0.020 0.000 2.009 159 K HA -0.117 4.203 4.320 -0.001 0.000 0.210 159 K C 1.951 178.523 176.600 -0.047 0.000 1.049 159 K CA 1.767 58.036 56.287 -0.031 0.000 0.929 159 K CB -0.375 32.103 32.500 -0.036 0.000 0.714 159 K HN 0.256 nan 8.250 nan 0.000 0.440 160 V N 1.504 121.386 119.914 -0.053 0.000 2.255 160 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 160 V C 2.362 178.398 176.094 -0.095 0.000 1.051 160 V CA 1.852 64.102 62.300 -0.084 0.000 1.018 160 V CB -0.355 31.418 31.823 -0.083 0.000 0.641 160 V HN 0.278 nan 8.190 nan 0.000 0.445 161 I N 0.518 121.080 120.570 -0.013 0.000 2.226 161 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 161 I C 2.315 178.461 176.117 0.049 0.000 1.100 161 I CA 2.014 63.368 61.300 0.090 0.000 1.374 161 I CB -0.553 37.544 38.000 0.162 0.000 1.057 161 I HN 0.410 nan 8.210 nan 0.000 0.413 162 N N 0.642 119.351 118.700 0.015 0.000 2.084 162 N HA -0.218 4.522 4.740 -0.001 0.000 0.190 162 N C 1.535 177.011 175.510 -0.056 0.000 1.030 162 N CA 1.722 54.775 53.050 0.006 0.000 0.849 162 N CB -0.194 38.295 38.487 0.003 0.000 1.012 162 N HN 0.175 nan 8.380 nan 0.000 0.423 163 D N -0.418 119.927 120.400 -0.091 0.000 2.265 163 D HA -0.094 4.546 4.640 -0.001 0.000 0.208 163 D C 1.284 177.456 176.300 -0.213 0.000 0.977 163 D CA 0.751 54.678 54.000 -0.122 0.000 0.871 163 D CB -0.181 40.551 40.800 -0.114 0.000 0.925 163 D HN 0.445 nan 8.370 nan 0.000 0.485 164 N N -1.117 117.366 118.700 -0.362 0.000 2.428 164 N HA 0.017 4.757 4.740 -0.001 0.000 0.181 164 N C 0.749 175.773 175.510 -0.809 0.000 1.028 164 N CA 0.518 53.122 53.050 -0.744 0.000 0.877 164 N CB 0.271 37.992 38.487 -1.276 0.000 1.064 164 N HN 0.180 nan 8.380 nan 0.000 0.434 165 F N 0.077 120.017 119.950 -0.017 0.000 2.746 165 F HA 0.403 4.930 4.527 -0.001 0.000 0.320 165 F C 0.865 176.668 175.800 0.004 0.000 1.097 165 F CA -0.383 57.614 58.000 -0.005 0.000 1.195 165 F CB 0.345 39.345 39.000 0.000 0.000 1.056 165 F HN -0.129 nan 8.300 nan 0.000 0.562 166 G N 2.357 111.224 108.800 0.112 0.000 3.391 166 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.675 166 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.675 166 G C -0.686 174.278 174.900 0.106 0.000 0.899 166 G CA -0.788 44.361 45.100 0.081 0.000 0.755 166 G HN 0.265 nan 8.290 nan 0.000 0.475 167 I N 3.399 124.016 120.570 0.079 0.000 2.304 167 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 167 I C 1.717 177.870 176.117 0.060 0.000 1.018 167 I CA -0.768 60.579 61.300 0.078 0.000 1.260 167 I CB 1.031 39.069 38.000 0.064 0.000 1.390 167 I HN 0.543 nan 8.210 nan 0.000 0.475 168 I N 5.499 126.109 120.570 0.066 0.000 2.286 168 I HA -0.112 4.058 4.170 -0.001 0.000 0.245 168 I C 0.549 176.694 176.117 0.046 0.000 1.104 168 I CA 1.073 62.403 61.300 0.050 0.000 1.397 168 I CB 0.108 38.137 38.000 0.049 0.000 1.072 168 I HN 0.657 nan 8.210 nan 0.000 0.417 169 E N -0.733 119.504 120.200 0.062 0.000 2.389 169 E HA 0.575 4.925 4.350 -0.001 0.000 0.281 169 E C -0.880 175.767 176.600 0.078 0.000 1.072 169 E CA -0.974 55.461 56.400 0.058 0.000 0.845 169 E CB 1.055 30.785 29.700 0.051 0.000 1.239 169 E HN 0.001 nan 8.360 nan 0.000 0.434 170 G N 0.996 109.831 108.800 0.058 0.000 2.704 170 G HA2 0.611 4.571 3.960 -0.001 0.000 0.293 170 G HA3 0.611 4.571 3.960 -0.001 0.000 0.293 170 G C -1.648 173.271 174.900 0.033 0.000 1.421 170 G CA -0.925 44.208 45.100 0.055 0.000 0.870 170 G HN 0.359 nan 8.290 nan 0.000 0.492 171 L N 0.878 122.115 121.223 0.024 0.000 2.385 171 L HA 0.676 5.016 4.340 -0.001 0.000 0.273 171 L C 0.005 176.867 176.870 -0.013 0.000 0.990 171 L CA -0.876 53.968 54.840 0.008 0.000 0.821 171 L CB 2.210 44.281 42.059 0.021 0.000 1.279 171 L HN 0.795 nan 8.230 nan 0.000 0.412 172 M N 1.370 120.956 119.600 -0.023 0.000 2.578 172 M HA 0.780 5.260 4.480 -0.001 0.000 0.321 172 M C -0.845 175.433 176.300 -0.037 0.000 1.182 172 M CA 0.054 55.334 55.300 -0.032 0.000 0.965 172 M CB 2.210 34.788 32.600 -0.037 0.000 1.694 172 M HN 0.282 nan 8.290 nan 0.000 0.461 173 T N 1.061 115.598 114.554 -0.027 0.000 2.928 173 T HA 0.510 4.860 4.350 -0.001 0.000 0.296 173 T C -1.239 173.469 174.700 0.012 0.000 1.000 173 T CA -0.622 61.469 62.100 -0.015 0.000 0.989 173 T CB 1.641 70.534 68.868 0.041 0.000 1.005 173 T HN 0.841 nan 8.240 nan 0.000 0.442 174 T N 2.629 117.203 114.554 0.034 0.000 2.770 174 T HA 0.515 4.865 4.350 -0.001 0.000 0.283 174 T C -0.394 174.393 174.700 0.145 0.000 0.988 174 T CA -0.492 61.671 62.100 0.104 0.000 0.957 174 T CB 0.388 69.376 68.868 0.200 0.000 0.930 174 T HN 0.332 nan 8.240 nan 0.000 0.443 175 V N 7.681 127.662 119.914 0.112 0.000 2.339 175 V HA 0.306 4.425 4.120 -0.001 0.000 0.261 175 V C 0.414 176.573 176.094 0.108 0.000 1.058 175 V CA -0.673 61.708 62.300 0.135 0.000 0.897 175 V CB -0.075 31.781 31.823 0.055 0.000 1.052 175 V HN 0.809 nan 8.190 nan 0.000 0.480 176 H N 3.477 122.579 119.070 0.053 0.000 2.499 176 H HA 0.711 5.266 4.556 -0.001 0.000 0.340 176 H C 0.068 175.403 175.328 0.011 0.000 1.148 176 H CA -0.174 55.880 56.048 0.009 0.000 1.215 176 H CB 2.165 31.947 29.762 0.034 0.000 1.529 176 H HN 0.666 nan 8.280 nan 0.000 0.510 177 A N 3.012 125.840 122.820 0.014 0.000 2.366 177 A HA 0.261 4.580 4.320 -0.001 0.000 0.249 177 A C 0.290 178.010 177.584 0.226 0.000 1.084 177 A CA -0.289 51.798 52.037 0.083 0.000 0.794 177 A CB -0.053 18.918 19.000 -0.048 0.000 1.034 177 A HN 0.764 nan 8.150 nan 0.000 0.491 178 T N 1.521 116.146 114.554 0.118 0.000 2.932 178 T HA 0.441 4.791 4.350 -0.001 0.000 0.312 178 T C 0.691 175.446 174.700 0.093 0.000 1.071 178 T CA 0.830 62.986 62.100 0.094 0.000 1.128 178 T CB 0.196 69.099 68.868 0.057 0.000 0.984 178 T HN 1.023 nan 8.240 nan 0.000 0.549 179 T N -1.663 112.932 114.554 0.069 0.000 2.864 179 T HA 0.666 5.016 4.350 -0.001 0.000 0.289 179 T C 1.447 176.167 174.700 0.033 0.000 1.082 179 T CA -0.466 61.668 62.100 0.056 0.000 1.009 179 T CB 1.335 70.232 68.868 0.049 0.000 1.234 179 T HN 0.437 nan 8.240 nan 0.000 0.526 180 A N 0.638 123.475 122.820 0.028 0.000 2.139 180 A HA -0.033 4.286 4.320 -0.001 0.000 0.221 180 A C 2.241 179.836 177.584 0.019 0.000 1.159 180 A CA 2.289 54.340 52.037 0.023 0.000 0.662 180 A CB -1.648 17.364 19.000 0.020 0.000 0.796 180 A HN 1.154 nan 8.150 nan 0.000 0.463 181 T N -2.665 111.896 114.554 0.012 0.000 3.067 181 T HA 0.079 4.429 4.350 -0.001 0.000 0.261 181 T C 0.989 175.700 174.700 0.017 0.000 1.110 181 T CA 0.359 62.464 62.100 0.009 0.000 1.113 181 T CB -0.169 68.695 68.868 -0.006 0.000 0.917 181 T HN 0.615 nan 8.240 nan 0.000 0.499 182 Q N 0.769 120.581 119.800 0.020 0.000 2.414 182 Q HA 0.512 4.851 4.340 -0.001 0.000 0.206 182 Q C -0.795 175.222 176.000 0.029 0.000 1.058 182 Q CA -0.510 55.310 55.803 0.027 0.000 1.025 182 Q CB 0.493 29.249 28.738 0.031 0.000 1.196 182 Q HN 0.053 nan 8.270 nan 0.000 0.586 183 K N -0.048 120.369 120.400 0.030 0.000 2.259 183 K HA 0.198 4.517 4.320 -0.001 0.000 0.249 183 K C 0.568 177.182 176.600 0.024 0.000 0.942 183 K CA -0.267 56.036 56.287 0.026 0.000 0.816 183 K CB 1.533 34.048 32.500 0.024 0.000 1.155 183 K HN 0.697 nan 8.250 nan 0.000 0.428 184 T N -2.202 112.365 114.554 0.022 0.000 2.904 184 T HA 0.029 4.379 4.350 -0.001 0.000 0.267 184 T C 0.912 175.622 174.700 0.016 0.000 1.059 184 T CA 0.841 62.953 62.100 0.019 0.000 1.137 184 T CB -0.379 68.500 68.868 0.018 0.000 0.879 184 T HN 0.312 nan 8.240 nan 0.000 0.467 185 V N -2.025 117.897 119.914 0.013 0.000 3.114 185 V HA 0.550 4.670 4.120 -0.001 0.000 0.308 185 V C -1.544 174.554 176.094 0.007 0.000 1.168 185 V CA -1.684 60.621 62.300 0.009 0.000 1.015 185 V CB 1.585 33.410 31.823 0.004 0.000 1.050 185 V HN -0.089 nan 8.190 nan 0.000 0.433 186 D N 2.262 122.663 120.400 0.003 0.000 2.660 186 D HA 0.431 5.071 4.640 -0.001 0.000 0.253 186 D C 0.482 176.775 176.300 -0.011 0.000 1.256 186 D CA 1.867 55.865 54.000 -0.004 0.000 0.914 186 D CB 0.384 41.177 40.800 -0.012 0.000 1.137 186 D HN 1.121 nan 8.370 nan 0.000 0.542 187 G N 1.946 110.743 108.800 -0.006 0.000 3.022 187 G HA2 0.616 4.576 3.960 -0.001 0.000 0.284 187 G HA3 0.616 4.576 3.960 -0.001 0.000 0.284 187 G C -2.779 172.114 174.900 -0.011 0.000 1.375 187 G CA -1.190 43.904 45.100 -0.009 0.000 0.902 187 G HN 0.164 nan 8.290 nan 0.000 0.538 188 P HA 0.338 nan 4.420 nan 0.000 0.267 188 P C -0.364 176.968 177.300 0.052 0.000 1.205 188 P CA 0.225 63.331 63.100 0.010 0.000 0.765 188 P CB 1.448 33.157 31.700 0.014 0.000 0.828 189 S N 1.337 117.095 115.700 0.096 0.000 2.730 189 S HA 0.071 4.540 4.470 -0.001 0.000 0.150 189 S C 0.837 175.605 174.600 0.280 0.000 1.139 189 S CA -0.342 57.950 58.200 0.152 0.000 1.155 189 S CB -0.882 62.400 63.200 0.137 0.000 1.682 189 S HN 0.577 nan 8.310 nan 0.000 0.452 190 H N 2.895 122.056 119.070 0.153 0.000 2.407 190 H HA -0.121 4.434 4.556 -0.000 0.000 0.293 190 H C 1.019 176.488 175.328 0.234 0.000 1.122 190 H CA 2.467 58.642 56.048 0.212 0.000 1.232 190 H CB 0.232 30.066 29.762 0.120 0.000 1.361 190 H HN 0.550 nan 8.280 nan 0.000 0.498 191 K N -0.586 119.802 120.400 -0.019 0.000 2.397 191 K HA 0.166 4.485 4.320 -0.001 0.000 0.202 191 K C -0.405 176.165 176.600 -0.050 0.000 1.022 191 K CA 0.459 56.655 56.287 -0.151 0.000 1.141 191 K CB 0.965 33.347 32.500 -0.197 0.000 0.857 191 K HN 0.100 nan 8.250 nan 0.000 0.514 192 D N -0.623 119.834 120.400 0.096 0.000 2.684 192 D HA 0.012 4.651 4.640 -0.001 0.000 0.233 192 D C -0.157 176.300 176.300 0.262 0.000 1.374 192 D CA -0.400 53.649 54.000 0.082 0.000 0.906 192 D CB -0.257 40.562 40.800 0.032 0.000 1.526 192 D HN -0.099 nan 8.370 nan 0.000 0.518 193 W N 2.176 123.482 121.300 0.010 0.000 2.325 193 W HA -0.089 4.571 4.660 -0.000 0.000 0.299 193 W C 2.062 178.590 176.519 0.016 0.000 1.215 193 W CA 0.760 58.116 57.345 0.019 0.000 1.244 193 W CB -0.620 28.853 29.460 0.022 0.000 1.140 193 W HN 0.390 nan 8.180 nan 0.000 0.523 194 R N -0.884 119.760 120.500 0.240 0.000 2.090 194 R HA -0.005 4.335 4.340 -0.001 0.000 0.228 194 R C 2.428 178.791 176.300 0.104 0.000 1.110 194 R CA 1.315 57.501 56.100 0.144 0.000 0.973 194 R CB -1.211 29.151 30.300 0.104 0.000 0.869 194 R HN 0.201 nan 8.270 nan 0.000 0.440 195 G N 0.150 109.005 108.800 0.093 0.000 2.708 195 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.210 195 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.210 195 G C 1.154 176.093 174.900 0.064 0.000 1.141 195 G CA 0.670 45.808 45.100 0.063 0.000 0.788 195 G HN 0.444 nan 8.290 nan 0.000 0.531 196 G N -0.179 108.670 108.800 0.080 0.000 2.887 196 G HA2 0.104 4.063 3.960 -0.001 0.000 0.211 196 G HA3 0.104 4.063 3.960 -0.001 0.000 0.211 196 G C 0.927 175.850 174.900 0.039 0.000 1.152 196 G CA -0.549 44.585 45.100 0.057 0.000 0.769 196 G HN 0.192 nan 8.290 nan 0.000 0.541 197 R N 0.890 121.418 120.500 0.047 0.000 2.694 197 R HA 0.230 4.569 4.340 -0.001 0.000 0.268 197 R C 0.811 177.130 176.300 0.032 0.000 1.061 197 R CA -0.254 55.867 56.100 0.035 0.000 1.133 197 R CB -0.129 30.198 30.300 0.045 0.000 1.020 197 R HN 0.082 nan 8.270 nan 0.000 0.475 198 G N 0.793 109.607 108.800 0.024 0.000 2.101 198 G HA2 0.072 4.032 3.960 -0.001 0.000 0.262 198 G HA3 0.072 4.032 3.960 -0.001 0.000 0.262 198 G C 1.132 176.049 174.900 0.029 0.000 1.041 198 G CA 0.384 45.497 45.100 0.023 0.000 1.002 198 G HN 0.711 nan 8.290 nan 0.000 0.403 199 A N 2.998 125.836 122.820 0.030 0.000 1.883 199 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 199 A C 2.733 180.337 177.584 0.033 0.000 1.186 199 A CA 2.400 54.458 52.037 0.036 0.000 0.624 199 A CB -0.625 18.396 19.000 0.036 0.000 0.822 199 A HN 1.368 nan 8.150 nan 0.000 0.444 200 S N -0.975 114.740 115.700 0.025 0.000 2.515 200 S HA -0.115 4.354 4.470 -0.001 0.000 0.231 200 S C 1.709 176.320 174.600 0.018 0.000 0.987 200 S CA 1.209 59.422 58.200 0.021 0.000 0.936 200 S CB -0.245 62.965 63.200 0.016 0.000 0.766 200 S HN 0.689 nan 8.310 nan 0.000 0.528 201 Q N 0.760 120.572 119.800 0.019 0.000 2.339 201 Q HA 0.228 4.567 4.340 -0.001 0.000 0.205 201 Q C -0.166 175.845 176.000 0.018 0.000 0.925 201 Q CA 0.460 56.272 55.803 0.015 0.000 0.898 201 Q CB 0.172 28.919 28.738 0.014 0.000 1.013 201 Q HN 0.688 nan 8.270 nan 0.000 0.504 202 N N -0.621 118.095 118.700 0.026 0.000 2.453 202 N HA 0.453 5.193 4.740 -0.001 0.000 0.290 202 N C -1.266 174.267 175.510 0.038 0.000 1.250 202 N CA -0.634 52.434 53.050 0.031 0.000 0.815 202 N CB 1.836 40.348 38.487 0.042 0.000 1.381 202 N HN -0.096 nan 8.380 nan 0.000 0.510 203 I N 1.468 122.059 120.570 0.036 0.000 2.307 203 I HA 0.326 4.496 4.170 -0.001 0.000 0.289 203 I C -0.740 175.447 176.117 0.118 0.000 1.021 203 I CA -0.320 61.006 61.300 0.044 0.000 1.224 203 I CB 0.466 38.434 38.000 -0.054 0.000 1.376 203 I HN 0.302 nan 8.210 nan 0.000 0.470 204 I N 9.035 129.705 120.570 0.167 0.000 2.330 204 I HA 0.312 4.482 4.170 -0.001 0.000 0.286 204 I C -2.268 173.982 176.117 0.221 0.000 1.025 204 I CA -2.031 59.371 61.300 0.169 0.000 1.197 204 I CB 1.175 39.237 38.000 0.104 0.000 1.358 204 I HN 0.204 nan 8.210 nan 0.000 0.467 205 P HA 0.118 nan 4.420 nan 0.000 0.269 205 P C -0.495 176.773 177.300 -0.053 0.000 1.209 205 P CA 0.053 63.180 63.100 0.045 0.000 0.776 205 P CB 0.909 32.656 31.700 0.078 0.000 0.876 206 S N 1.141 116.741 115.700 -0.166 0.000 2.565 206 S HA 0.473 4.942 4.470 -0.001 0.000 0.269 206 S C -0.927 173.583 174.600 -0.150 0.000 1.153 206 S CA -0.520 57.609 58.200 -0.119 0.000 0.835 206 S CB 0.833 63.985 63.200 -0.080 0.000 1.122 206 S HN 0.225 nan 8.310 nan 0.000 0.462 207 S N 1.515 117.146 115.700 -0.116 0.000 2.565 207 S HA 0.663 5.133 4.470 -0.001 0.000 0.274 207 S C -0.437 174.099 174.600 -0.105 0.000 1.309 207 S CA -0.178 57.956 58.200 -0.111 0.000 1.043 207 S CB 1.191 64.334 63.200 -0.094 0.000 0.939 207 S HN 0.690 nan 8.310 nan 0.000 0.504 208 T N 1.223 115.718 114.554 -0.098 0.000 2.971 208 T HA 0.528 4.878 4.350 -0.001 0.000 0.304 208 T C 0.865 175.523 174.700 -0.070 0.000 1.038 208 T CA -0.372 61.677 62.100 -0.086 0.000 1.007 208 T CB 1.070 69.890 68.868 -0.081 0.000 1.055 208 T HN 0.570 nan 8.240 nan 0.000 0.451 209 G N 2.216 110.979 108.800 -0.062 0.000 2.813 209 G HA2 0.332 4.292 3.960 -0.001 0.000 0.209 209 G HA3 0.332 4.292 3.960 -0.001 0.000 0.209 209 G C 1.536 176.409 174.900 -0.046 0.000 1.150 209 G CA 0.751 45.820 45.100 -0.051 0.000 0.785 209 G HN 1.068 nan 8.290 nan 0.000 0.535 210 A N 1.959 124.750 122.820 -0.049 0.000 1.912 210 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 210 A C 2.865 180.421 177.584 -0.045 0.000 1.309 210 A CA 3.244 55.253 52.037 -0.047 0.000 0.726 210 A CB -1.395 17.575 19.000 -0.050 0.000 0.840 210 A HN 1.149 nan 8.150 nan 0.000 0.473 211 A N -0.584 122.208 122.820 -0.047 0.000 1.906 211 A HA -0.349 3.970 4.320 -0.001 0.000 0.222 211 A C 2.075 179.639 177.584 -0.034 0.000 1.282 211 A CA 2.783 54.796 52.037 -0.040 0.000 0.675 211 A CB -0.862 18.115 19.000 -0.038 0.000 0.838 211 A HN 0.673 nan 8.150 nan 0.000 0.469 212 K N -0.669 119.711 120.400 -0.034 0.000 2.063 212 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 212 K C 2.288 178.870 176.600 -0.031 0.000 1.048 212 K CA 1.229 57.498 56.287 -0.030 0.000 0.928 212 K CB -0.461 32.020 32.500 -0.032 0.000 0.713 212 K HN 0.502 nan 8.250 nan 0.000 0.442 213 A N 1.415 124.215 122.820 -0.033 0.000 2.024 213 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 213 A C 2.371 179.935 177.584 -0.034 0.000 1.164 213 A CA 1.388 53.405 52.037 -0.033 0.000 0.643 213 A CB -0.652 18.330 19.000 -0.030 0.000 0.806 213 A HN 0.097 nan 8.150 nan 0.000 0.451 214 V N -0.285 119.610 119.914 -0.032 0.000 2.626 214 V HA -0.152 3.968 4.120 -0.001 0.000 0.252 214 V C 2.653 178.732 176.094 -0.025 0.000 1.067 214 V CA 1.663 63.945 62.300 -0.030 0.000 1.081 214 V CB -1.246 30.559 31.823 -0.030 0.000 0.686 214 V HN 0.617 nan 8.190 nan 0.000 0.468 215 G N -0.571 108.215 108.800 -0.024 0.000 2.509 215 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.218 215 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.218 215 G C 1.660 176.545 174.900 -0.024 0.000 1.124 215 G CA 0.414 45.502 45.100 -0.020 0.000 0.776 215 G HN 0.478 nan 8.290 nan 0.000 0.547 216 K N -0.404 119.976 120.400 -0.033 0.000 2.168 216 K HA 0.154 4.474 4.320 -0.001 0.000 0.201 216 K C 2.440 179.007 176.600 -0.055 0.000 1.049 216 K CA 0.295 56.556 56.287 -0.045 0.000 0.974 216 K CB 0.152 32.620 32.500 -0.054 0.000 0.792 216 K HN 0.161 nan 8.250 nan 0.000 0.463 217 V N 1.153 121.036 119.914 -0.051 0.000 2.488 217 V HA -0.092 4.027 4.120 -0.001 0.000 0.246 217 V C 0.747 176.832 176.094 -0.015 0.000 1.046 217 V CA 1.031 63.304 62.300 -0.045 0.000 1.053 217 V CB -0.035 31.770 31.823 -0.030 0.000 0.679 217 V HN 0.161 nan 8.190 nan 0.000 0.458 218 L N 1.775 122.989 121.223 -0.016 0.000 2.506 218 L HA 0.404 4.744 4.340 -0.001 0.000 0.247 218 L C -1.377 175.488 176.870 -0.008 0.000 1.141 218 L CA -2.069 52.767 54.840 -0.007 0.000 0.973 218 L CB 1.013 43.065 42.059 -0.011 0.000 1.319 218 L HN 0.060 nan 8.230 nan 0.000 0.455 219 P HA -0.244 nan 4.420 nan 0.000 0.218 219 P C 0.995 178.293 177.300 -0.003 0.000 1.146 219 P CA 1.237 64.334 63.100 -0.006 0.000 0.820 219 P CB 0.172 31.870 31.700 -0.002 0.000 0.778 220 E N 0.129 120.328 120.200 -0.001 0.000 2.409 220 E HA -0.114 4.236 4.350 -0.001 0.000 0.198 220 E C 1.564 178.165 176.600 0.000 0.000 1.024 220 E CA 0.814 57.213 56.400 -0.000 0.000 0.861 220 E CB -0.855 28.845 29.700 -0.001 0.000 0.788 220 E HN 0.345 nan 8.360 nan 0.000 0.521 221 L N 0.950 122.172 121.223 -0.002 0.000 2.640 221 L HA 0.157 4.496 4.340 -0.001 0.000 0.230 221 L C 0.915 177.783 176.870 -0.003 0.000 1.123 221 L CA -0.459 54.381 54.840 -0.000 0.000 0.900 221 L CB -0.141 41.917 42.059 -0.002 0.000 1.146 221 L HN -0.034 nan 8.230 nan 0.000 0.484 222 N N 1.530 120.227 118.700 -0.006 0.000 2.294 222 N HA -0.083 4.657 4.740 -0.001 0.000 0.263 222 N C 1.277 176.783 175.510 -0.005 0.000 1.281 222 N CA 1.576 54.621 53.050 -0.008 0.000 0.846 222 N CB 0.879 39.361 38.487 -0.009 0.000 1.061 222 N HN 0.394 nan 8.380 nan 0.000 0.478 223 G N 3.151 111.947 108.800 -0.007 0.000 2.189 223 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.267 223 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.267 223 G C 1.021 175.921 174.900 0.000 0.000 0.975 223 G CA 0.812 45.909 45.100 -0.005 0.000 0.644 223 G HN 0.671 nan 8.290 nan 0.000 0.537 224 K N -0.735 119.667 120.400 0.003 0.000 2.356 224 K HA 0.423 4.743 4.320 -0.001 0.000 0.195 224 K C 0.887 177.494 176.600 0.012 0.000 1.037 224 K CA 0.444 56.737 56.287 0.010 0.000 1.014 224 K CB 0.242 32.751 32.500 0.015 0.000 0.815 224 K HN 0.450 nan 8.250 nan 0.000 0.507 225 L N -0.952 120.273 121.223 0.003 0.000 2.309 225 L HA 0.530 4.870 4.340 -0.001 0.000 0.261 225 L C -0.226 176.638 176.870 -0.010 0.000 1.021 225 L CA -0.874 53.965 54.840 -0.001 0.000 0.823 225 L CB 2.275 44.330 42.059 -0.006 0.000 1.366 225 L HN -0.260 nan 8.230 nan 0.000 0.423 226 T N -0.662 113.884 114.554 -0.014 0.000 2.733 226 T HA 0.749 5.099 4.350 -0.001 0.000 0.312 226 T C -1.166 173.515 174.700 -0.032 0.000 1.590 226 T CA 0.105 62.190 62.100 -0.025 0.000 1.005 226 T CB 1.939 70.794 68.868 -0.022 0.000 1.528 226 T HN 1.083 nan 8.240 nan 0.000 0.496 227 G N 0.873 109.645 108.800 -0.046 0.000 2.428 227 G HA2 0.604 4.564 3.960 -0.001 0.000 0.304 227 G HA3 0.604 4.564 3.960 -0.001 0.000 0.304 227 G C -1.630 173.217 174.900 -0.089 0.000 1.303 227 G CA -0.130 44.934 45.100 -0.060 0.000 0.825 227 G HN 1.004 nan 8.290 nan 0.000 0.484 228 M N -1.455 118.072 119.600 -0.122 0.000 3.079 228 M HA 0.969 5.449 4.480 -0.001 0.000 0.277 228 M C -0.378 175.797 176.300 -0.209 0.000 1.317 228 M CA -0.775 54.415 55.300 -0.183 0.000 0.793 228 M CB 1.358 33.804 32.600 -0.258 0.000 1.690 228 M HN 1.789 nan 8.290 nan 0.000 0.451 229 A N -0.097 122.554 122.820 -0.283 0.000 2.485 229 A HA 0.936 5.256 4.320 -0.001 0.000 0.292 229 A C -1.948 175.403 177.584 -0.389 0.000 1.147 229 A CA -0.545 51.362 52.037 -0.217 0.000 0.750 229 A CB 1.393 20.332 19.000 -0.101 0.000 1.331 229 A HN 0.687 nan 8.150 nan 0.000 0.419 230 F N 1.200 121.166 119.950 0.027 0.000 2.716 230 F HA 0.400 4.927 4.527 -0.001 0.000 0.354 230 F C 0.260 176.087 175.800 0.045 0.000 1.168 230 F CA -0.610 57.404 58.000 0.025 0.000 1.045 230 F CB 1.594 40.603 39.000 0.017 0.000 1.311 230 F HN 0.428 nan 8.300 nan 0.000 0.477 231 R N 3.098 123.724 120.500 0.210 0.000 2.296 231 R HA 0.488 4.827 4.340 -0.001 0.000 0.323 231 R C -0.307 176.080 176.300 0.144 0.000 1.067 231 R CA -0.235 55.959 56.100 0.156 0.000 0.946 231 R CB 0.970 31.326 30.300 0.093 0.000 0.991 231 R HN 0.454 nan 8.270 nan 0.000 0.448 232 V N 0.987 120.977 119.914 0.126 0.000 3.096 232 V HA 0.571 4.690 4.120 -0.001 0.000 0.319 232 V C -2.291 173.842 176.094 0.065 0.000 1.103 232 V CA -2.742 59.608 62.300 0.083 0.000 1.016 232 V CB 1.877 33.741 31.823 0.068 0.000 1.090 232 V HN 0.462 nan 8.190 nan 0.000 0.449 233 P HA 0.253 nan 4.420 nan 0.000 0.230 233 P C -0.282 177.035 177.300 0.027 0.000 1.791 233 P CA 0.312 63.433 63.100 0.034 0.000 1.020 233 P CB -0.803 30.911 31.700 0.024 0.000 1.977 234 T N -2.053 112.519 114.554 0.030 0.000 2.900 234 T HA 0.475 4.825 4.350 -0.001 0.000 0.295 234 T C -2.252 172.455 174.700 0.011 0.000 1.044 234 T CA -2.305 59.805 62.100 0.017 0.000 0.995 234 T CB 2.297 71.177 68.868 0.021 0.000 1.072 234 T HN -0.160 nan 8.240 nan 0.000 0.473 235 P HA 0.117 nan 4.420 nan 0.000 0.225 235 P C 0.057 177.343 177.300 -0.024 0.000 1.156 235 P CA 0.690 63.781 63.100 -0.015 0.000 0.787 235 P CB 0.097 31.777 31.700 -0.035 0.000 0.802 236 N N -1.948 116.731 118.700 -0.036 0.000 2.961 236 N HA 0.329 5.069 4.740 -0.001 0.000 0.245 236 N C -1.907 173.570 175.510 -0.054 0.000 1.404 236 N CA -0.460 52.564 53.050 -0.044 0.000 0.880 236 N CB 1.131 39.591 38.487 -0.045 0.000 1.461 236 N HN -0.281 nan 8.380 nan 0.000 0.510 237 V N 0.339 120.196 119.914 -0.095 0.000 3.301 237 V HA -0.112 4.008 4.120 -0.001 0.000 0.474 237 V C -0.692 175.282 176.094 -0.200 0.000 0.682 237 V CA 0.493 62.735 62.300 -0.098 0.000 2.015 237 V CB -1.588 30.265 31.823 0.049 0.000 2.470 237 V HN 0.776 nan 8.190 nan 0.000 0.499 238 S N 2.930 118.318 115.700 -0.519 0.000 2.715 238 S HA 0.940 5.410 4.470 -0.001 0.000 0.307 238 S C -0.373 173.950 174.600 -0.462 0.000 1.119 238 S CA -0.362 57.449 58.200 -0.648 0.000 0.937 238 S CB 2.623 65.062 63.200 -1.268 0.000 1.150 238 S HN 1.650 nan 8.310 nan 0.000 0.521 239 V N 1.525 121.285 119.914 -0.256 0.000 2.851 239 V HA 0.676 4.795 4.120 -0.001 0.000 0.307 239 V C -1.172 174.879 176.094 -0.071 0.000 1.129 239 V CA -0.703 61.417 62.300 -0.300 0.000 0.932 239 V CB 1.853 33.018 31.823 -1.096 0.000 1.024 239 V HN 0.887 nan 8.190 nan 0.000 0.426 240 V N 2.865 122.746 119.914 -0.055 0.000 2.539 240 V HA 0.763 4.883 4.120 -0.001 0.000 0.292 240 V C -0.617 175.387 176.094 -0.149 0.000 1.045 240 V CA -0.194 62.067 62.300 -0.065 0.000 0.945 240 V CB 1.741 33.512 31.823 -0.086 0.000 0.993 240 V HN 0.939 nan 8.190 nan 0.000 0.464 241 D N 4.344 124.683 120.400 -0.100 0.000 2.453 241 D HA 0.408 5.048 4.640 -0.001 0.000 0.238 241 D C -1.237 175.021 176.300 -0.070 0.000 1.088 241 D CA -0.314 53.625 54.000 -0.102 0.000 0.854 241 D CB 1.639 42.394 40.800 -0.075 0.000 1.076 241 D HN 0.694 nan 8.370 nan 0.000 0.533 242 L N 3.714 124.896 121.223 -0.068 0.000 2.298 242 L HA 0.494 4.834 4.340 -0.001 0.000 0.284 242 L C -0.768 176.065 176.870 -0.062 0.000 1.013 242 L CA -0.180 54.631 54.840 -0.047 0.000 0.824 242 L CB 1.708 43.753 42.059 -0.023 0.000 1.221 242 L HN 0.187 nan 8.230 nan 0.000 0.418 243 T N 5.552 120.059 114.554 -0.078 0.000 2.743 243 T HA 0.663 5.013 4.350 -0.001 0.000 0.292 243 T C -0.375 174.277 174.700 -0.079 0.000 0.972 243 T CA -0.310 61.699 62.100 -0.152 0.000 0.967 243 T CB 0.797 69.554 68.868 -0.184 0.000 0.926 243 T HN 0.545 nan 8.240 nan 0.000 0.459 244 V N 1.775 121.645 119.914 -0.074 0.000 3.078 244 V HA 0.719 4.839 4.120 -0.001 0.000 0.311 244 V C -0.765 175.427 176.094 0.162 0.000 1.138 244 V CA -1.595 60.739 62.300 0.055 0.000 1.007 244 V CB 2.176 34.034 31.823 0.058 0.000 1.045 244 V HN 0.690 nan 8.190 nan 0.000 0.432 245 R N 1.758 122.387 120.500 0.215 0.000 2.445 245 R HA 0.781 5.121 4.340 -0.001 0.000 0.308 245 R C -1.110 175.275 176.300 0.143 0.000 0.961 245 R CA -0.579 55.665 56.100 0.241 0.000 0.862 245 R CB 1.773 32.184 30.300 0.185 0.000 1.144 245 R HN 0.696 nan 8.270 nan 0.000 0.447 246 L N 1.540 122.839 121.223 0.126 0.000 2.352 246 L HA 0.367 4.707 4.340 -0.001 0.000 0.269 246 L C 1.284 178.211 176.870 0.096 0.000 1.034 246 L CA -0.631 54.276 54.840 0.112 0.000 0.806 246 L CB 1.405 43.515 42.059 0.085 0.000 1.244 246 L HN 0.645 nan 8.230 nan 0.000 0.447 247 E N 0.653 120.918 120.200 0.108 0.000 2.022 247 E HA 0.018 4.368 4.350 -0.001 0.000 0.190 247 E C -0.128 176.525 176.600 0.088 0.000 0.973 247 E CA 0.599 57.049 56.400 0.083 0.000 0.816 247 E CB 0.319 30.064 29.700 0.075 0.000 0.781 247 E HN 0.377 nan 8.360 nan 0.000 0.456 248 K N 1.649 122.128 120.400 0.132 0.000 2.349 248 K HA 0.325 4.645 4.320 -0.001 0.000 0.288 248 K C -0.340 176.326 176.600 0.111 0.000 1.058 248 K CA -0.149 56.219 56.287 0.134 0.000 0.953 248 K CB 1.136 33.748 32.500 0.188 0.000 0.997 248 K HN 0.086 nan 8.250 nan 0.000 0.477 249 A N 2.376 125.230 122.820 0.056 0.000 2.555 249 A HA 0.390 4.709 4.320 -0.001 0.000 0.233 249 A C 0.027 177.588 177.584 -0.040 0.000 1.060 249 A CA 0.384 52.425 52.037 0.006 0.000 0.759 249 A CB 0.035 19.043 19.000 0.014 0.000 0.995 249 A HN 0.812 nan 8.150 nan 0.000 0.506 250 A N 1.563 124.289 122.820 -0.156 0.000 2.547 250 A HA 0.711 5.031 4.320 -0.001 0.000 0.297 250 A C 0.042 177.506 177.584 -0.199 0.000 1.056 250 A CA 0.056 51.923 52.037 -0.283 0.000 0.688 250 A CB 0.629 19.056 19.000 -0.955 0.000 1.282 250 A HN 1.825 nan 8.150 nan 0.000 0.400 251 T N -0.891 113.597 114.554 -0.110 0.000 2.847 251 T HA 0.386 4.736 4.350 -0.001 0.000 0.279 251 T C 0.958 175.650 174.700 -0.012 0.000 0.984 251 T CA 0.112 62.201 62.100 -0.019 0.000 0.988 251 T CB 0.398 69.281 68.868 0.027 0.000 1.040 251 T HN 0.681 nan 8.240 nan 0.000 0.528 252 Y N 0.737 121.019 120.300 -0.030 0.000 2.114 252 Y HA -0.064 4.486 4.550 -0.001 0.000 0.284 252 Y C 2.664 178.592 175.900 0.046 0.000 1.143 252 Y CA 2.192 60.299 58.100 0.012 0.000 1.135 252 Y CB -0.473 38.013 38.460 0.043 0.000 0.980 252 Y HN 0.814 nan 8.280 nan 0.000 0.499 253 E N 0.597 120.885 120.200 0.148 0.000 2.169 253 E HA -0.291 4.059 4.350 -0.001 0.000 0.202 253 E C 2.031 178.634 176.600 0.006 0.000 1.016 253 E CA 2.082 58.535 56.400 0.089 0.000 0.817 253 E CB -0.302 29.454 29.700 0.094 0.000 0.736 253 E HN 0.675 nan 8.360 nan 0.000 0.462 254 Q N -0.877 118.913 119.800 -0.018 0.000 2.187 254 Q HA 0.035 4.375 4.340 -0.001 0.000 0.199 254 Q C 2.379 178.383 176.000 0.007 0.000 0.957 254 Q CA 1.080 56.886 55.803 0.005 0.000 0.857 254 Q CB 0.017 28.766 28.738 0.019 0.000 0.929 254 Q HN 0.369 nan 8.270 nan 0.000 0.453 255 I N 0.541 121.011 120.570 -0.166 0.000 2.315 255 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 255 I C 2.050 178.025 176.117 -0.237 0.000 1.117 255 I CA 1.073 62.264 61.300 -0.182 0.000 1.404 255 I CB -0.149 37.641 38.000 -0.351 0.000 1.071 255 I HN 0.121 nan 8.210 nan 0.000 0.419 256 K N 1.101 121.338 120.400 -0.272 0.000 2.002 256 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 256 K C 2.327 178.845 176.600 -0.136 0.000 1.048 256 K CA 1.661 57.891 56.287 -0.094 0.000 0.930 256 K CB -0.332 32.230 32.500 0.102 0.000 0.714 256 K HN 0.282 nan 8.250 nan 0.000 0.438 257 A N 1.387 124.144 122.820 -0.106 0.000 1.917 257 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 257 A C 2.345 179.834 177.584 -0.158 0.000 1.182 257 A CA 2.163 54.120 52.037 -0.134 0.000 0.633 257 A CB -0.834 18.134 19.000 -0.054 0.000 0.819 257 A HN 0.392 nan 8.150 nan 0.000 0.448 258 A N -0.871 121.894 122.820 -0.091 0.000 1.930 258 A HA 0.059 4.379 4.320 -0.001 0.000 0.217 258 A C 2.235 179.712 177.584 -0.179 0.000 1.175 258 A CA 1.698 53.672 52.037 -0.105 0.000 0.627 258 A CB -0.795 18.190 19.000 -0.024 0.000 0.815 258 A HN 0.383 nan 8.150 nan 0.000 0.443 259 V N 0.298 120.060 119.914 -0.253 0.000 2.307 259 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 259 V C 2.515 178.450 176.094 -0.265 0.000 1.045 259 V CA 2.178 64.296 62.300 -0.302 0.000 1.024 259 V CB -0.577 30.867 31.823 -0.631 0.000 0.651 259 V HN 0.629 nan 8.190 nan 0.000 0.449 260 K N 0.167 120.278 120.400 -0.482 0.000 2.209 260 K HA -0.172 4.148 4.320 -0.001 0.000 0.204 260 K C 2.107 178.518 176.600 -0.316 0.000 1.048 260 K CA 1.408 57.300 56.287 -0.658 0.000 0.940 260 K CB -0.192 31.656 32.500 -1.087 0.000 0.729 260 K HN 0.447 nan 8.250 nan 0.000 0.451 261 A N 1.222 123.897 122.820 -0.243 0.000 1.841 261 A HA -0.090 4.229 4.320 -0.001 0.000 0.214 261 A C 2.361 179.873 177.584 -0.121 0.000 1.195 261 A CA 1.835 53.777 52.037 -0.158 0.000 0.611 261 A CB -0.915 18.002 19.000 -0.138 0.000 0.835 261 A HN 0.424 nan 8.150 nan 0.000 0.443 262 A N -0.047 122.701 122.820 -0.119 0.000 1.892 262 A HA 0.062 4.381 4.320 -0.001 0.000 0.218 262 A C 2.536 180.083 177.584 -0.062 0.000 1.188 262 A CA 2.653 54.638 52.037 -0.087 0.000 0.631 262 A CB -1.308 17.639 19.000 -0.088 0.000 0.822 262 A HN 1.241 nan 8.150 nan 0.000 0.447 263 A N 0.836 123.621 122.820 -0.058 0.000 1.863 263 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 263 A C 1.980 179.555 177.584 -0.016 0.000 1.233 263 A CA 2.287 54.317 52.037 -0.012 0.000 0.655 263 A CB -0.856 18.156 19.000 0.020 0.000 0.839 263 A HN 0.795 nan 8.150 nan 0.000 0.454 264 E N -0.352 119.825 120.200 -0.038 0.000 2.435 264 E HA 0.169 4.519 4.350 -0.001 0.000 0.195 264 E C 1.404 177.985 176.600 -0.033 0.000 1.029 264 E CA 0.581 56.964 56.400 -0.028 0.000 0.865 264 E CB -0.258 29.420 29.700 -0.036 0.000 0.833 264 E HN 0.504 nan 8.360 nan 0.000 0.510 265 G N 2.540 111.313 108.800 -0.045 0.000 3.287 265 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.172 265 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.172 265 G C 1.093 175.972 174.900 -0.034 0.000 1.922 265 G CA 0.404 45.479 45.100 -0.043 0.000 0.952 265 G HN 0.275 nan 8.290 nan 0.000 0.520 266 E N -0.123 120.053 120.200 -0.039 0.000 2.150 266 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 266 E C 2.045 178.625 176.600 -0.034 0.000 0.985 266 E CA 0.966 57.347 56.400 -0.033 0.000 0.814 266 E CB -0.214 29.464 29.700 -0.037 0.000 0.752 266 E HN 0.409 nan 8.360 nan 0.000 0.466 267 M N 1.022 120.598 119.600 -0.039 0.000 2.561 267 M HA 0.150 4.629 4.480 -0.001 0.000 0.238 267 M C 0.663 176.949 176.300 -0.024 0.000 1.131 267 M CA 0.040 55.316 55.300 -0.039 0.000 1.046 267 M CB -0.121 32.455 32.600 -0.040 0.000 1.532 267 M HN -0.095 nan 8.290 nan 0.000 0.497 268 K N 1.255 121.646 120.400 -0.016 0.000 2.569 268 K HA -0.029 4.291 4.320 -0.001 0.000 0.280 268 K C 1.204 177.804 176.600 -0.001 0.000 0.984 268 K CA 1.337 57.623 56.287 -0.002 0.000 1.064 268 K CB 0.251 32.750 32.500 -0.002 0.000 0.866 268 K HN 0.562 nan 8.250 nan 0.000 0.492 269 G N 1.542 110.350 108.800 0.014 0.000 2.304 269 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.252 269 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.252 269 G C 0.721 175.624 174.900 0.006 0.000 1.014 269 G CA 0.399 45.507 45.100 0.013 0.000 0.619 269 G HN 0.457 nan 8.290 nan 0.000 0.525 270 V N -0.161 119.746 119.914 -0.010 0.000 2.806 270 V HA 0.510 4.630 4.120 -0.001 0.000 0.239 270 V C 0.937 177.034 176.094 0.005 0.000 1.113 270 V CA 1.363 63.646 62.300 -0.027 0.000 1.137 270 V CB 0.436 32.210 31.823 -0.082 0.000 0.865 270 V HN 0.401 nan 8.190 nan 0.000 0.482 271 L N 0.899 122.131 121.223 0.015 0.000 2.307 271 L HA 0.815 5.154 4.340 -0.001 0.000 0.284 271 L C 0.121 177.046 176.870 0.091 0.000 1.023 271 L CA 0.147 55.016 54.840 0.048 0.000 0.810 271 L CB 0.992 43.067 42.059 0.026 0.000 1.231 271 L HN 0.136 nan 8.230 nan 0.000 0.423 272 G N 2.927 111.812 108.800 0.141 0.000 2.537 272 G HA2 0.517 4.477 3.960 -0.001 0.000 0.323 272 G HA3 0.517 4.477 3.960 -0.001 0.000 0.323 272 G C -2.211 172.871 174.900 0.303 0.000 1.207 272 G CA -0.388 44.828 45.100 0.193 0.000 0.976 272 G HN 0.584 nan 8.290 nan 0.000 0.487 273 Y N -0.368 120.031 120.300 0.165 0.000 2.441 273 Y HA 0.622 5.172 4.550 -0.001 0.000 0.334 273 Y C -0.543 175.485 175.900 0.212 0.000 1.061 273 Y CA -0.668 57.564 58.100 0.221 0.000 1.032 273 Y CB 2.471 41.017 38.460 0.144 0.000 1.266 273 Y HN 0.792 nan 8.280 nan 0.000 0.441 274 T N 4.143 118.647 114.554 -0.085 0.000 2.923 274 T HA 0.388 4.737 4.350 -0.001 0.000 0.311 274 T C -0.750 173.865 174.700 -0.141 0.000 1.183 274 T CA -0.514 61.596 62.100 0.018 0.000 1.020 274 T CB 1.475 70.426 68.868 0.139 0.000 1.165 274 T HN 0.803 nan 8.240 nan 0.000 0.482 275 E N 1.820 122.023 120.200 0.005 0.000 2.624 275 E HA 0.199 4.548 4.350 -0.001 0.000 0.210 275 E C -0.738 175.887 176.600 0.042 0.000 0.997 275 E CA -0.480 55.933 56.400 0.022 0.000 0.999 275 E CB 0.562 30.331 29.700 0.114 0.000 1.040 275 E HN 0.506 nan 8.360 nan 0.000 0.469 276 D N 1.523 121.948 120.400 0.042 0.000 2.348 276 D HA 0.091 4.731 4.640 -0.001 0.000 0.249 276 D C -0.383 175.933 176.300 0.026 0.000 1.110 276 D CA -0.305 53.712 54.000 0.029 0.000 0.967 276 D CB 0.943 41.752 40.800 0.014 0.000 1.139 276 D HN -0.075 nan 8.370 nan 0.000 0.466 277 D N 0.327 120.731 120.400 0.007 0.000 2.688 277 D HA 0.150 4.790 4.640 -0.001 0.000 0.228 277 D C 0.172 176.461 176.300 -0.019 0.000 1.116 277 D CA -0.261 53.743 54.000 0.007 0.000 1.023 277 D CB -0.133 40.666 40.800 -0.002 0.000 1.100 277 D HN 0.081 nan 8.370 nan 0.000 0.487 278 V N -0.988 118.921 119.914 -0.010 0.000 2.953 278 V HA 0.647 4.766 4.120 -0.001 0.000 0.304 278 V C 0.493 176.509 176.094 -0.129 0.000 1.073 278 V CA -0.798 61.437 62.300 -0.108 0.000 1.064 278 V CB 1.362 33.127 31.823 -0.096 0.000 1.047 278 V HN 0.162 nan 8.190 nan 0.000 0.478 279 V N 0.212 119.948 119.914 -0.297 0.000 3.155 279 V HA 0.646 4.765 4.120 -0.001 0.000 0.313 279 V C 1.420 177.141 176.094 -0.621 0.000 1.162 279 V CA 0.056 62.174 62.300 -0.304 0.000 1.048 279 V CB 0.829 32.566 31.823 -0.143 0.000 1.092 279 V HN 1.297 nan 8.190 nan 0.000 0.447 280 S N 0.549 115.946 115.700 -0.505 0.000 2.359 280 S HA -0.275 4.195 4.470 -0.001 0.000 0.223 280 S C 1.876 176.348 174.600 -0.212 0.000 1.039 280 S CA 2.537 60.512 58.200 -0.375 0.000 1.042 280 S CB -1.640 61.622 63.200 0.102 0.000 0.915 280 S HN 1.640 nan 8.310 nan 0.000 0.439 281 T N 0.196 114.641 114.554 -0.182 0.000 2.778 281 T HA -0.163 4.187 4.350 -0.001 0.000 0.269 281 T C 1.247 175.793 174.700 -0.256 0.000 1.050 281 T CA 1.553 63.556 62.100 -0.161 0.000 1.137 281 T CB -0.942 67.848 68.868 -0.131 0.000 0.860 281 T HN 0.361 nan 8.240 nan 0.000 0.468 282 D N 0.619 120.749 120.400 -0.450 0.000 2.384 282 D HA 0.003 4.643 4.640 -0.001 0.000 0.222 282 D C 0.507 176.234 176.300 -0.955 0.000 0.976 282 D CA 0.683 54.266 54.000 -0.694 0.000 0.915 282 D CB -0.259 40.001 40.800 -0.899 0.000 0.896 282 D HN 0.532 nan 8.370 nan 0.000 0.523 283 F N -0.362 119.462 119.950 -0.210 0.000 2.688 283 F HA 0.153 4.680 4.527 -0.001 0.000 0.310 283 F C 0.680 176.459 175.800 -0.034 0.000 1.098 283 F CA -0.937 56.994 58.000 -0.114 0.000 1.228 283 F CB -0.224 38.704 39.000 -0.119 0.000 1.042 283 F HN -0.290 nan 8.300 nan 0.000 0.557 284 N N 1.249 119.965 118.700 0.027 0.000 2.406 284 N HA 0.378 5.118 4.740 -0.001 0.000 0.265 284 N C 0.919 176.499 175.510 0.117 0.000 1.203 284 N CA 1.204 54.301 53.050 0.079 0.000 0.945 284 N CB 0.259 38.750 38.487 0.007 0.000 1.165 284 N HN 0.451 nan 8.380 nan 0.000 0.485 285 G N 2.111 111.016 108.800 0.176 0.000 2.175 285 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.182 285 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.182 285 G C -0.090 174.862 174.900 0.085 0.000 1.003 285 G CA -0.111 45.058 45.100 0.115 0.000 0.666 285 G HN 0.686 nan 8.290 nan 0.000 0.506 286 E N 0.697 120.979 120.200 0.137 0.000 2.376 286 E HA 0.513 4.863 4.350 -0.001 0.000 0.266 286 E C 1.327 178.005 176.600 0.129 0.000 1.009 286 E CA 0.382 56.882 56.400 0.167 0.000 0.902 286 E CB 1.256 31.136 29.700 0.299 0.000 0.972 286 E HN 0.163 nan 8.360 nan 0.000 0.439 287 V N 3.585 123.559 119.914 0.101 0.000 2.599 287 V HA -0.067 4.052 4.120 -0.001 0.000 0.245 287 V C 0.684 176.827 176.094 0.081 0.000 1.046 287 V CA 0.359 62.703 62.300 0.073 0.000 1.065 287 V CB 0.113 31.963 31.823 0.045 0.000 0.703 287 V HN 0.745 nan 8.190 nan 0.000 0.464 288 C N 2.426 121.783 119.300 0.095 0.000 2.633 288 C HA 0.128 4.588 4.460 -0.001 0.000 0.415 288 C C 2.220 177.273 174.990 0.105 0.000 1.393 288 C CA 0.644 59.714 59.018 0.086 0.000 1.700 288 C CB -0.028 27.773 27.740 0.103 0.000 2.541 288 C HN 0.696 nan 8.230 nan 0.000 0.603 289 T N -0.645 113.955 114.554 0.077 0.000 3.215 289 T HA 0.054 4.403 4.350 -0.001 0.000 0.254 289 T C 0.435 175.184 174.700 0.082 0.000 1.149 289 T CA 0.382 62.542 62.100 0.101 0.000 1.042 289 T CB -0.015 68.890 68.868 0.061 0.000 0.966 289 T HN 0.658 nan 8.240 nan 0.000 0.534 290 S N 0.372 116.116 115.700 0.074 0.000 2.545 290 S HA 0.457 4.927 4.470 -0.001 0.000 0.259 290 S C -1.303 173.349 174.600 0.087 0.000 1.092 290 S CA -0.730 57.503 58.200 0.056 0.000 1.054 290 S CB 0.939 64.144 63.200 0.010 0.000 1.146 290 S HN 0.186 nan 8.310 nan 0.000 0.447 291 V N 5.940 125.897 119.914 0.072 0.000 2.313 291 V HA 0.455 4.575 4.120 -0.001 0.000 0.278 291 V C -0.004 176.156 176.094 0.111 0.000 1.017 291 V CA -0.739 61.613 62.300 0.086 0.000 0.823 291 V CB 0.489 32.297 31.823 -0.025 0.000 1.010 291 V HN 0.853 nan 8.190 nan 0.000 0.443 292 F N 4.200 124.163 119.950 0.023 0.000 2.578 292 F HA 0.201 4.728 4.527 -0.001 0.000 0.381 292 F C 0.649 176.416 175.800 -0.056 0.000 1.069 292 F CA 0.286 58.280 58.000 -0.009 0.000 1.231 292 F CB 0.523 39.550 39.000 0.046 0.000 1.086 292 F HN 0.530 nan 8.300 nan 0.000 0.564 293 D N 5.940 126.012 120.400 -0.546 0.000 2.467 293 D HA 0.296 4.936 4.640 -0.001 0.000 0.220 293 D C 0.755 176.684 176.300 -0.619 0.000 1.103 293 D CA 0.234 54.031 54.000 -0.338 0.000 0.886 293 D CB 1.327 42.110 40.800 -0.029 0.000 1.025 293 D HN 0.731 nan 8.370 nan 0.000 0.514 294 A N 4.995 127.553 122.820 -0.436 0.000 1.859 294 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 294 A C 1.980 179.606 177.584 0.069 0.000 1.198 294 A CA 1.292 53.287 52.037 -0.071 0.000 0.629 294 A CB -0.236 18.781 19.000 0.028 0.000 0.830 294 A HN 0.566 nan 8.150 nan 0.000 0.446 295 K N -0.580 119.823 120.400 0.004 0.000 2.209 295 K HA -0.055 4.264 4.320 -0.001 0.000 0.204 295 K C 2.084 178.644 176.600 -0.067 0.000 1.048 295 K CA 1.009 57.291 56.287 -0.008 0.000 0.940 295 K CB -0.263 32.242 32.500 0.008 0.000 0.729 295 K HN 0.485 nan 8.250 nan 0.000 0.451 296 A N 1.426 124.198 122.820 -0.080 0.000 2.067 296 A HA 0.072 4.392 4.320 -0.001 0.000 0.217 296 A C 1.279 178.773 177.584 -0.150 0.000 1.156 296 A CA 0.658 52.639 52.037 -0.092 0.000 0.683 296 A CB -0.331 18.635 19.000 -0.057 0.000 0.808 296 A HN 0.288 nan 8.150 nan 0.000 0.455 297 G N -0.545 108.152 108.800 -0.172 0.000 2.527 297 G HA2 0.429 4.389 3.960 -0.001 0.000 0.248 297 G HA3 0.429 4.389 3.960 -0.001 0.000 0.248 297 G C -0.633 174.074 174.900 -0.323 0.000 1.231 297 G CA 0.029 45.041 45.100 -0.147 0.000 0.838 297 G HN 0.383 nan 8.290 nan 0.000 0.570 298 I N 0.442 120.877 120.570 -0.224 0.000 2.686 298 I HA 0.748 4.917 4.170 -0.001 0.000 0.295 298 I C -0.291 175.734 176.117 -0.154 0.000 1.114 298 I CA -0.973 60.179 61.300 -0.247 0.000 1.038 298 I CB 2.154 40.053 38.000 -0.167 0.000 1.238 298 I HN 0.746 nan 8.210 nan 0.000 0.420 299 A N 6.739 129.478 122.820 -0.134 0.000 2.371 299 A HA 0.539 4.859 4.320 -0.001 0.000 0.311 299 A C -0.038 177.537 177.584 -0.015 0.000 1.068 299 A CA -0.554 51.462 52.037 -0.034 0.000 0.744 299 A CB 1.288 20.317 19.000 0.049 0.000 1.239 299 A HN 0.927 nan 8.150 nan 0.000 0.435 300 L N 1.018 122.261 121.223 0.034 0.000 2.202 300 L HA 0.137 4.477 4.340 -0.001 0.000 0.205 300 L C 0.277 177.204 176.870 0.095 0.000 1.083 300 L CA 1.584 56.478 54.840 0.090 0.000 0.790 300 L CB -0.099 42.095 42.059 0.225 0.000 0.942 300 L HN 1.051 nan 8.230 nan 0.000 0.452 301 N N -3.893 114.876 118.700 0.116 0.000 3.185 301 N HA 0.032 4.772 4.740 -0.001 0.000 0.238 301 N C -0.499 175.058 175.510 0.080 0.000 1.451 301 N CA -0.577 52.524 53.050 0.086 0.000 0.888 301 N CB 0.017 38.553 38.487 0.082 0.000 1.413 301 N HN -0.244 nan 8.380 nan 0.000 0.511 302 D N -0.657 119.770 120.400 0.045 0.000 2.417 302 D HA -0.094 4.546 4.640 -0.001 0.000 0.225 302 D C -0.239 176.068 176.300 0.012 0.000 0.983 302 D CA 1.231 55.238 54.000 0.012 0.000 0.949 302 D CB -0.464 40.335 40.800 -0.002 0.000 0.879 302 D HN 0.571 nan 8.370 nan 0.000 0.520 303 N N -1.253 117.489 118.700 0.070 0.000 2.143 303 N HA 0.081 4.821 4.740 -0.001 0.000 0.229 303 N C -0.860 174.784 175.510 0.224 0.000 1.294 303 N CA -0.248 52.858 53.050 0.094 0.000 0.883 303 N CB 1.018 39.542 38.487 0.063 0.000 1.148 303 N HN -0.100 nan 8.380 nan 0.000 0.511 304 F N 1.579 121.528 119.950 -0.003 0.000 2.671 304 F HA 0.549 5.075 4.527 -0.000 0.000 0.332 304 F C -1.160 174.649 175.800 0.016 0.000 1.189 304 F CA -1.116 56.888 58.000 0.007 0.000 0.988 304 F CB 0.927 39.930 39.000 0.005 0.000 1.258 304 F HN -0.358 nan 8.300 nan 0.000 0.471 305 V N 4.424 124.255 119.914 -0.138 0.000 3.114 305 V HA 0.516 4.635 4.120 -0.001 0.000 0.308 305 V C -1.047 174.932 176.094 -0.191 0.000 1.168 305 V CA -1.275 60.953 62.300 -0.120 0.000 1.015 305 V CB 2.636 34.483 31.823 0.040 0.000 1.050 305 V HN 0.546 nan 8.190 nan 0.000 0.433 306 K N 2.562 122.887 120.400 -0.125 0.000 2.413 306 K HA 0.753 5.073 4.320 -0.001 0.000 0.257 306 K C -1.865 174.725 176.600 -0.018 0.000 0.946 306 K CA -0.531 55.686 56.287 -0.118 0.000 0.823 306 K CB 1.312 33.717 32.500 -0.159 0.000 1.109 306 K HN 0.641 nan 8.250 nan 0.000 0.427 307 L N 4.507 125.730 121.223 -0.000 0.000 2.346 307 L HA 0.559 4.898 4.340 -0.001 0.000 0.276 307 L C -0.525 176.290 176.870 -0.092 0.000 1.006 307 L CA -1.294 53.567 54.840 0.035 0.000 0.817 307 L CB 1.892 44.072 42.059 0.202 0.000 1.272 307 L HN 0.437 nan 8.230 nan 0.000 0.421 308 V N 0.952 120.724 119.914 -0.237 0.000 2.604 308 V HA 0.818 4.938 4.120 -0.001 0.000 0.305 308 V C -0.650 175.207 176.094 -0.395 0.000 1.043 308 V CA -0.035 62.072 62.300 -0.322 0.000 0.888 308 V CB 1.962 33.564 31.823 -0.368 0.000 0.995 308 V HN 0.797 nan 8.190 nan 0.000 0.429 309 S N 5.358 120.848 115.700 -0.349 0.000 2.547 309 S HA 0.723 5.193 4.470 -0.001 0.000 0.281 309 S C -1.314 173.099 174.600 -0.311 0.000 1.118 309 S CA -0.618 57.439 58.200 -0.239 0.000 0.947 309 S CB 1.117 64.295 63.200 -0.036 0.000 1.053 309 S HN 0.832 nan 8.310 nan 0.000 0.482 310 W N 3.359 124.520 121.300 -0.231 0.000 2.359 310 W HA 0.650 5.309 4.660 -0.001 0.000 0.344 310 W C -0.537 175.966 176.519 -0.027 0.000 1.170 310 W CA -0.195 56.989 57.345 -0.269 0.000 1.296 310 W CB 0.776 29.682 29.460 -0.924 0.000 1.197 310 W HN 0.680 nan 8.180 nan 0.000 0.618 311 Y N -0.539 119.813 120.300 0.086 0.000 2.376 311 Y HA 0.227 4.777 4.550 -0.000 0.000 0.321 311 Y C -1.200 174.765 175.900 0.108 0.000 1.189 311 Y CA -2.154 55.990 58.100 0.073 0.000 1.069 311 Y CB 0.427 38.908 38.460 0.036 0.000 1.292 311 Y HN 0.363 nan 8.280 nan 0.000 0.430 312 D N 4.486 124.974 120.400 0.147 0.000 2.402 312 D HA 0.031 4.671 4.640 -0.001 0.000 0.235 312 D C 0.656 177.011 176.300 0.091 0.000 1.226 312 D CA 0.077 54.126 54.000 0.082 0.000 0.918 312 D CB 0.419 41.317 40.800 0.163 0.000 1.043 312 D HN 0.804 nan 8.370 nan 0.000 0.506 313 N N 2.902 121.558 118.700 -0.073 0.000 2.586 313 N HA -0.198 4.542 4.740 -0.001 0.000 0.191 313 N C 0.626 176.228 175.510 0.153 0.000 1.085 313 N CA 0.902 53.990 53.050 0.062 0.000 0.921 313 N CB 0.209 38.633 38.487 -0.105 0.000 0.954 313 N HN 0.598 nan 8.380 nan 0.000 0.448 314 E N -0.012 120.281 120.200 0.155 0.000 2.192 314 E HA 0.059 4.409 4.350 -0.001 0.000 0.196 314 E C 1.496 178.188 176.600 0.153 0.000 0.922 314 E CA 0.522 57.028 56.400 0.177 0.000 0.924 314 E CB 0.044 29.876 29.700 0.220 0.000 0.911 314 E HN 0.183 nan 8.360 nan 0.000 0.478 315 T N 0.734 115.346 114.554 0.098 0.000 2.643 315 T HA -0.127 4.223 4.350 -0.001 0.000 0.264 315 T C 1.861 176.612 174.700 0.085 0.000 1.045 315 T CA 1.427 63.541 62.100 0.022 0.000 1.155 315 T CB -0.767 68.093 68.868 -0.013 0.000 0.863 315 T HN 0.324 nan 8.240 nan 0.000 0.420 316 G N 0.173 109.057 108.800 0.139 0.000 2.514 316 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.217 316 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.217 316 G C 1.388 176.379 174.900 0.151 0.000 1.198 316 G CA 1.178 46.366 45.100 0.147 0.000 0.780 316 G HN 0.517 nan 8.290 nan 0.000 0.565 317 Y N 1.979 122.341 120.300 0.103 0.000 2.114 317 Y HA -0.221 4.329 4.550 -0.001 0.000 0.282 317 Y C 3.211 179.154 175.900 0.072 0.000 1.165 317 Y CA 2.069 60.226 58.100 0.094 0.000 1.148 317 Y CB -0.450 38.081 38.460 0.119 0.000 0.972 317 Y HN 0.234 nan 8.280 nan 0.000 0.504 318 S N 0.481 116.240 115.700 0.098 0.000 2.370 318 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 318 S C 1.809 176.378 174.600 -0.053 0.000 1.033 318 S CA 1.301 59.506 58.200 0.008 0.000 1.011 318 S CB -0.452 62.788 63.200 0.067 0.000 0.852 318 S HN 0.573 nan 8.310 nan 0.000 0.457 319 N N 0.908 119.593 118.700 -0.025 0.000 2.120 319 N HA -0.075 4.664 4.740 -0.001 0.000 0.188 319 N C 1.506 176.990 175.510 -0.044 0.000 1.024 319 N CA 1.064 54.099 53.050 -0.025 0.000 0.852 319 N CB -0.168 38.317 38.487 -0.003 0.000 1.003 319 N HN 0.165 nan 8.380 nan 0.000 0.424 320 K N 0.900 121.255 120.400 -0.075 0.000 2.283 320 K HA 0.047 4.367 4.320 -0.001 0.000 0.202 320 K C 1.936 178.482 176.600 -0.091 0.000 1.048 320 K CA 0.128 56.370 56.287 -0.075 0.000 0.948 320 K CB -0.585 31.850 32.500 -0.109 0.000 0.742 320 K HN -0.010 nan 8.250 nan 0.000 0.458 321 V N 0.760 120.548 119.914 -0.210 0.000 2.407 321 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 321 V C 1.984 178.031 176.094 -0.078 0.000 1.055 321 V CA 1.442 63.626 62.300 -0.192 0.000 1.049 321 V CB -0.336 31.356 31.823 -0.218 0.000 0.662 321 V HN 0.204 nan 8.190 nan 0.000 0.455 322 L N -0.635 120.555 121.223 -0.056 0.000 2.240 322 L HA -0.065 4.274 4.340 -0.001 0.000 0.211 322 L C 2.175 179.036 176.870 -0.015 0.000 1.106 322 L CA 0.962 55.779 54.840 -0.038 0.000 0.793 322 L CB -0.536 41.503 42.059 -0.034 0.000 0.927 322 L HN 0.283 nan 8.230 nan 0.000 0.446 323 D N 0.074 120.491 120.400 0.028 0.000 2.178 323 D HA -0.151 4.489 4.640 -0.001 0.000 0.202 323 D C 2.017 178.385 176.300 0.113 0.000 0.974 323 D CA 1.008 55.071 54.000 0.104 0.000 0.841 323 D CB 0.085 40.983 40.800 0.163 0.000 0.953 323 D HN 0.153 nan 8.370 nan 0.000 0.478 324 L N 0.210 121.467 121.223 0.057 0.000 2.313 324 L HA 0.109 4.448 4.340 -0.001 0.000 0.214 324 L C 1.827 178.554 176.870 -0.237 0.000 1.119 324 L CA 0.849 55.566 54.840 -0.205 0.000 0.809 324 L CB -0.086 41.918 42.059 -0.092 0.000 0.933 324 L HN -0.064 nan 8.230 nan 0.000 0.449 325 I N -0.680 119.809 120.570 -0.135 0.000 2.233 325 I HA -0.188 3.982 4.170 -0.001 0.000 0.243 325 I C 2.526 178.553 176.117 -0.150 0.000 1.093 325 I CA 1.027 62.241 61.300 -0.144 0.000 1.380 325 I CB -0.399 37.541 38.000 -0.100 0.000 1.067 325 I HN 0.320 nan 8.210 nan 0.000 0.413 326 A N -0.008 122.749 122.820 -0.104 0.000 1.877 326 A HA -0.291 4.029 4.320 -0.001 0.000 0.216 326 A C 2.340 179.841 177.584 -0.137 0.000 1.186 326 A CA 1.727 53.709 52.037 -0.091 0.000 0.620 326 A CB -1.087 17.889 19.000 -0.039 0.000 0.822 326 A HN 0.499 nan 8.150 nan 0.000 0.443 327 H N 0.814 119.727 119.070 -0.263 0.000 2.290 327 H HA -0.158 4.397 4.556 -0.001 0.000 0.298 327 H C 1.914 176.960 175.328 -0.471 0.000 1.087 327 H CA 2.144 57.965 56.048 -0.378 0.000 1.291 327 H CB -0.271 29.084 29.762 -0.679 0.000 1.369 327 H HN 0.574 nan 8.280 nan 0.000 0.492 328 I N -1.029 119.206 120.570 -0.559 0.000 3.334 328 I HA 0.003 4.173 4.170 -0.001 0.000 0.282 328 I C 1.374 177.306 176.117 -0.308 0.000 1.313 328 I CA 0.867 61.722 61.300 -0.742 0.000 1.396 328 I CB 0.035 37.526 38.000 -0.849 0.000 1.054 328 I HN -0.048 nan 8.210 nan 0.000 0.495 329 S N 0.177 115.732 115.700 -0.241 0.000 2.524 329 S HA 0.207 4.677 4.470 -0.001 0.000 0.215 329 S C 0.882 175.409 174.600 -0.122 0.000 0.986 329 S CA -0.328 57.788 58.200 -0.140 0.000 0.911 329 S CB 0.046 63.174 63.200 -0.120 0.000 0.805 329 S HN 0.410 nan 8.310 nan 0.000 0.501 330 K N 0.000 120.296 120.400 -0.173 0.000 2.780 330 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 330 K CA 0.000 56.199 56.287 -0.147 0.000 0.838 330 K CB 0.000 32.365 32.500 -0.224 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543