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 3c0o_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPVYPDQLRL FSLGQGVcGD KYRPVNREEA QSVKSNIVGM MGQWQISGLA DATA SEQUENCE NGWVIMGPGY NGEIKPGTAS NTWcYPTNPV TGEIPTLSAL DIPDGDEVDV DATA SEQUENCE QWRLVHDSAN FIKPTSYLAH YLGYAWVGGN HSQYVGEDMD VTRDGDGWVI DATA SEQUENCE RGNNDGGcDG YRcGDKTAIK VSNFAYNLDP DSFKHGDVTQ SDRQLVKTVV DATA SEQUENCE GWAVNDSDTP QSGYDVTLRG DTATNWSKTN TYGLSEKVTT KNKFKWPLVG DATA SEQUENCE ETELSIEIAA NQSWASQNGG STTTSLSQSV RPTVPARSKI PVKIELYKAD DATA SEQUENCE ISYPYEFKAD VSYDLTLSGF LRWGGNAWYT HPDNRPNWNH TFVIGPYKDK DATA SEQUENCE ASSIRYQWDK RYIPGEVKWW DWNWTIQQNG LSTMQNNLAR VLRPVRAGIT DATA SEQUENCE GDFSAESQFA GNIEIGAPVP LXXXXXXXXX XXXXXXXXGL RLEIPLDAQE DATA SEQUENCE LSGLGFNNVS LSVTPAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.481 176.600 -0.199 0.000 1.382 2 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 2 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 3 P HA 0.332 nan 4.420 nan 0.000 0.278 3 P C 0.035 177.015 177.300 -0.533 0.000 1.258 3 P CA -0.543 62.331 63.100 -0.376 0.000 0.811 3 P CB 0.991 32.475 31.700 -0.361 0.000 1.063 4 V N 1.488 121.119 119.914 -0.472 0.000 2.508 4 V HA 0.004 4.130 4.120 0.010 0.000 0.281 4 V C -0.314 175.573 176.094 -0.344 0.000 1.041 4 V CA -0.076 61.871 62.300 -0.589 0.000 1.016 4 V CB -0.638 30.818 31.823 -0.611 0.000 0.984 4 V HN 0.362 nan 8.190 nan 0.000 0.478 5 Y N 7.423 127.792 120.300 0.115 0.000 2.477 5 Y HA 0.297 4.854 4.550 0.010 0.000 0.349 5 Y C -1.239 174.763 175.900 0.170 0.000 0.977 5 Y CA -2.559 55.635 58.100 0.157 0.000 1.214 5 Y CB 0.696 39.270 38.460 0.189 0.000 1.124 5 Y HN 0.526 nan 8.280 nan 0.000 0.521 6 P HA -0.223 nan 4.420 nan 0.000 0.217 6 P C 1.050 178.437 177.300 0.145 0.000 1.148 6 P CA 1.574 64.733 63.100 0.099 0.000 0.834 6 P CB 0.496 32.212 31.700 0.027 0.000 0.783 7 D N -0.812 119.687 120.400 0.166 0.000 2.218 7 D HA -0.140 4.506 4.640 0.010 0.000 0.204 7 D C 1.794 178.181 176.300 0.144 0.000 0.976 7 D CA 1.041 55.113 54.000 0.120 0.000 0.853 7 D CB -0.257 40.585 40.800 0.069 0.000 0.939 7 D HN 0.338 nan 8.370 nan 0.000 0.481 8 Q N -0.534 119.400 119.800 0.224 0.000 2.319 8 Q HA 0.167 4.513 4.340 0.010 0.000 0.202 8 Q C 0.252 176.417 176.000 0.276 0.000 0.896 8 Q CA -0.203 55.700 55.803 0.167 0.000 0.942 8 Q CB 0.770 29.513 28.738 0.008 0.000 1.083 8 Q HN 0.251 nan 8.270 nan 0.000 0.510 9 L N 1.351 122.790 121.223 0.360 0.000 2.456 9 L HA 0.169 4.515 4.340 0.010 0.000 0.272 9 L C 0.329 177.437 176.870 0.398 0.000 1.189 9 L CA 0.398 55.500 54.840 0.436 0.000 0.846 9 L CB 0.399 42.623 42.059 0.275 0.000 1.111 9 L HN -0.008 nan 8.230 nan 0.000 0.475 10 R N 2.340 123.073 120.500 0.388 0.000 2.604 10 R HA 0.475 4.821 4.340 0.010 0.000 0.281 10 R C -1.554 174.651 176.300 -0.157 0.000 1.020 10 R CA -1.053 55.043 56.100 -0.007 0.000 0.899 10 R CB 2.393 32.436 30.300 -0.428 0.000 1.205 10 R HN 0.342 nan 8.270 nan 0.000 0.450 11 L N 3.297 124.185 121.223 -0.559 0.000 2.275 11 L HA 0.530 4.876 4.340 0.010 0.000 0.288 11 L C -1.495 174.948 176.870 -0.713 0.000 1.046 11 L CA 0.149 54.499 54.840 -0.816 0.000 0.805 11 L CB 0.605 41.915 42.059 -1.249 0.000 1.193 11 L HN 0.401 nan 8.230 nan 0.000 0.426 12 F N 2.366 122.135 119.950 -0.302 0.000 2.508 12 F HA 0.516 5.051 4.527 0.013 0.000 0.325 12 F C 0.217 175.912 175.800 -0.175 0.000 1.090 12 F CA -0.471 57.406 58.000 -0.206 0.000 0.945 12 F CB 2.257 41.161 39.000 -0.159 0.000 1.156 12 F HN 0.518 nan 8.300 nan 0.000 0.463 13 S N 3.508 119.234 115.700 0.043 0.000 2.269 13 S HA 0.577 5.053 4.470 0.010 0.000 0.194 13 S C -0.644 173.973 174.600 0.027 0.000 1.547 13 S CA -0.514 57.683 58.200 -0.005 0.000 1.186 13 S CB -0.285 62.887 63.200 -0.047 0.000 1.069 13 S HN 0.656 nan 8.310 nan 0.000 0.473 14 L N 1.925 123.170 121.223 0.036 0.000 3.393 14 L HA 0.566 4.912 4.340 0.010 0.000 0.319 14 L C 0.825 177.699 176.870 0.006 0.000 1.309 14 L CA -0.189 54.664 54.840 0.021 0.000 0.962 14 L CB 0.191 42.258 42.059 0.014 0.000 1.391 14 L HN 0.938 nan 8.230 nan 0.000 0.607 15 G N 0.828 109.632 108.800 0.006 0.000 2.733 15 G HA2 -0.240 3.726 3.960 0.010 0.000 0.686 15 G HA3 -0.240 3.726 3.960 0.010 0.000 0.686 15 G C -0.482 174.423 174.900 0.008 0.000 1.373 15 G CA -0.669 44.434 45.100 0.004 0.000 0.838 15 G HN 0.277 nan 8.290 nan 0.000 0.588 16 Q N 0.677 120.483 119.800 0.009 0.000 2.262 16 Q HA 0.351 4.697 4.340 0.010 0.000 0.298 16 Q C 1.613 177.625 176.000 0.020 0.000 1.083 16 Q CA 1.867 57.680 55.803 0.016 0.000 0.962 16 Q CB -0.401 28.345 28.738 0.012 0.000 1.104 16 Q HN 2.571 nan 8.270 nan 0.000 0.376 17 G N 2.498 111.318 108.800 0.034 0.000 2.217 17 G HA2 -0.244 3.722 3.960 0.010 0.000 0.246 17 G HA3 -0.244 3.722 3.960 0.010 0.000 0.246 17 G C -0.145 174.771 174.900 0.027 0.000 0.990 17 G CA 0.020 45.144 45.100 0.041 0.000 0.627 17 G HN 0.594 nan 8.290 nan 0.000 0.522 18 V N 1.202 121.120 119.914 0.007 0.000 2.465 18 V HA 0.582 4.708 4.120 0.010 0.000 0.279 18 V C 0.841 176.886 176.094 -0.081 0.000 1.045 18 V CA -0.522 61.758 62.300 -0.033 0.000 0.938 18 V CB 1.235 33.035 31.823 -0.038 0.000 0.986 18 V HN 0.441 nan 8.190 nan 0.000 0.467 19 c N 3.254 121.748 118.600 -0.177 0.000 2.486 19 c HA 0.815 5.391 4.570 0.010 0.000 0.348 19 c C 1.149 174.825 174.090 -0.691 0.000 1.203 19 c CA -0.687 55.364 56.329 -0.463 0.000 1.911 19 c CB 1.405 43.775 42.510 -0.233 0.000 2.340 19 c HN 1.064 nan 8.230 nan 0.000 0.511 20 G N 0.807 108.685 108.800 -1.538 0.000 2.636 20 G HA2 0.325 4.291 3.960 0.010 0.000 0.246 20 G HA3 0.325 4.291 3.960 0.010 0.000 0.246 20 G C -0.507 174.180 174.900 -0.355 0.000 1.216 20 G CA -0.016 44.544 45.100 -0.900 0.000 0.854 20 G HN 0.775 nan 8.290 nan 0.000 0.572 21 D N -0.342 119.980 120.400 -0.130 0.000 2.478 21 D HA 0.126 4.772 4.640 0.010 0.000 0.234 21 D C 0.992 177.334 176.300 0.069 0.000 1.154 21 D CA 0.686 54.668 54.000 -0.030 0.000 0.874 21 D CB 0.818 41.614 40.800 -0.007 0.000 1.198 21 D HN 0.463 nan 8.370 nan 0.000 0.455 22 K N -0.599 119.816 120.400 0.025 0.000 3.573 22 K HA -0.195 4.131 4.320 0.010 0.000 0.280 22 K C -0.883 175.649 176.600 -0.114 0.000 1.257 22 K CA 0.997 57.263 56.287 -0.034 0.000 0.990 22 K CB -1.440 31.048 32.500 -0.021 0.000 1.297 22 K HN 0.459 nan 8.250 nan 0.000 0.488 23 Y N -0.051 120.196 120.300 -0.088 0.000 2.621 23 Y HA 0.720 5.277 4.550 0.011 0.000 0.334 23 Y C 0.506 176.386 175.900 -0.033 0.000 1.074 23 Y CA -0.875 57.203 58.100 -0.036 0.000 1.149 23 Y CB 1.291 39.759 38.460 0.012 0.000 1.302 23 Y HN -0.015 nan 8.280 nan 0.000 0.501 24 R N 0.970 121.603 120.500 0.222 0.000 2.707 24 R HA 0.550 4.896 4.340 0.010 0.000 0.272 24 R C -3.736 172.687 176.300 0.205 0.000 1.011 24 R CA -2.434 53.754 56.100 0.147 0.000 0.893 24 R CB 1.440 31.799 30.300 0.099 0.000 1.233 24 R HN 0.291 nan 8.270 nan 0.000 0.464 25 P HA 0.109 nan 4.420 nan 0.000 0.275 25 P C -0.215 177.187 177.300 0.171 0.000 1.227 25 P CA -0.474 62.736 63.100 0.184 0.000 0.781 25 P CB 0.619 32.403 31.700 0.140 0.000 0.906 26 V N 3.757 123.790 119.914 0.199 0.000 2.529 26 V HA 0.007 4.133 4.120 0.010 0.000 0.292 26 V C 1.041 177.169 176.094 0.057 0.000 1.028 26 V CA 0.051 62.418 62.300 0.112 0.000 1.074 26 V CB -0.597 31.308 31.823 0.136 0.000 0.958 26 V HN 0.688 nan 8.190 nan 0.000 0.481 27 N N 5.322 124.011 118.700 -0.018 0.000 2.463 27 N HA 0.208 4.954 4.740 0.010 0.000 0.270 27 N C 1.115 176.551 175.510 -0.124 0.000 1.205 27 N CA -0.708 52.305 53.050 -0.062 0.000 0.974 27 N CB 0.404 38.835 38.487 -0.093 0.000 1.197 27 N HN 0.597 nan 8.380 nan 0.000 0.504 28 R N -0.086 120.278 120.500 -0.227 0.000 2.127 28 R HA -0.172 4.174 4.340 0.010 0.000 0.238 28 R C 0.530 176.677 176.300 -0.255 0.000 1.134 28 R CA 1.585 57.505 56.100 -0.299 0.000 0.975 28 R CB -0.420 29.467 30.300 -0.687 0.000 0.865 28 R HN 0.632 nan 8.270 nan 0.000 0.447 29 E N 1.148 121.204 120.200 -0.240 0.000 2.047 29 E HA -0.132 4.224 4.350 0.010 0.000 0.191 29 E C 1.918 178.418 176.600 -0.166 0.000 0.987 29 E CA 1.821 58.106 56.400 -0.192 0.000 0.799 29 E CB 0.003 29.600 29.700 -0.171 0.000 0.752 29 E HN 0.573 nan 8.360 nan 0.000 0.449 30 E N 0.586 120.686 120.200 -0.168 0.000 2.072 30 E HA -0.158 4.198 4.350 0.010 0.000 0.191 30 E C 2.127 178.621 176.600 -0.176 0.000 0.985 30 E CA 0.920 57.209 56.400 -0.185 0.000 0.801 30 E CB -0.219 29.356 29.700 -0.209 0.000 0.750 30 E HN 0.255 nan 8.360 nan 0.000 0.452 31 A N 1.530 124.260 122.820 -0.149 0.000 1.908 31 A HA -0.310 4.016 4.320 0.010 0.000 0.218 31 A C 2.225 179.726 177.584 -0.140 0.000 1.181 31 A CA 1.974 53.924 52.037 -0.146 0.000 0.627 31 A CB -0.558 18.386 19.000 -0.094 0.000 0.818 31 A HN 0.167 nan 8.150 nan 0.000 0.445 32 Q N 0.832 120.555 119.800 -0.129 0.000 2.084 32 Q HA -0.144 4.202 4.340 0.010 0.000 0.202 32 Q C 2.150 178.082 176.000 -0.112 0.000 0.978 32 Q CA 2.557 58.294 55.803 -0.110 0.000 0.844 32 Q CB -0.515 28.157 28.738 -0.109 0.000 0.898 32 Q HN 0.737 nan 8.270 nan 0.000 0.426 33 S N -1.118 114.504 115.700 -0.130 0.000 2.447 33 S HA -0.070 4.407 4.470 0.010 0.000 0.233 33 S C 1.211 175.735 174.600 -0.127 0.000 1.006 33 S CA 0.753 58.877 58.200 -0.125 0.000 0.957 33 S CB -0.184 62.930 63.200 -0.143 0.000 0.773 33 S HN 0.412 nan 8.310 nan 0.000 0.507 34 V N -1.881 117.946 119.914 -0.146 0.000 2.915 34 V HA 0.489 4.615 4.120 0.010 0.000 0.364 34 V C 1.285 177.288 176.094 -0.151 0.000 1.354 34 V CA -0.587 61.627 62.300 -0.143 0.000 1.213 34 V CB -0.188 31.538 31.823 -0.162 0.000 1.268 34 V HN 0.267 nan 8.190 nan 0.000 0.557 35 K N 2.214 122.537 120.400 -0.129 0.000 2.020 35 K HA -0.229 4.097 4.320 0.010 0.000 0.212 35 K C 2.370 178.901 176.600 -0.116 0.000 1.050 35 K CA 2.560 58.773 56.287 -0.122 0.000 0.929 35 K CB -0.222 32.229 32.500 -0.081 0.000 0.714 35 K HN 0.785 nan 8.250 nan 0.000 0.443 36 S N 0.236 115.882 115.700 -0.090 0.000 2.399 36 S HA -0.143 4.333 4.470 0.010 0.000 0.231 36 S C 1.472 176.018 174.600 -0.090 0.000 1.022 36 S CA 1.582 59.737 58.200 -0.075 0.000 0.983 36 S CB -0.581 62.584 63.200 -0.058 0.000 0.803 36 S HN 0.388 nan 8.310 nan 0.000 0.480 37 N N 1.836 120.470 118.700 -0.110 0.000 2.120 37 N HA 0.104 4.850 4.740 0.010 0.000 0.188 37 N C 1.677 177.074 175.510 -0.189 0.000 1.024 37 N CA 1.705 54.682 53.050 -0.122 0.000 0.852 37 N CB -0.425 37.993 38.487 -0.115 0.000 1.003 37 N HN 0.420 nan 8.380 nan 0.000 0.424 38 I N -0.169 120.230 120.570 -0.286 0.000 2.286 38 I HA -0.155 4.021 4.170 0.010 0.000 0.245 38 I C 1.748 177.719 176.117 -0.245 0.000 1.104 38 I CA 0.656 61.648 61.300 -0.513 0.000 1.397 38 I CB -0.074 37.506 38.000 -0.700 0.000 1.072 38 I HN -0.001 nan 8.210 nan 0.000 0.417 39 V N 0.894 120.728 119.914 -0.132 0.000 2.515 39 V HA -0.173 3.953 4.120 0.010 0.000 0.250 39 V C 2.346 178.435 176.094 -0.009 0.000 1.058 39 V CA 2.007 64.289 62.300 -0.030 0.000 1.064 39 V CB -1.018 30.785 31.823 -0.033 0.000 0.675 39 V HN 0.576 nan 8.190 nan 0.000 0.461 40 G N -1.260 107.520 108.800 -0.034 0.000 2.848 40 G HA2 -0.080 3.886 3.960 0.010 0.000 0.208 40 G HA3 -0.080 3.886 3.960 0.010 0.000 0.208 40 G C 1.213 176.126 174.900 0.022 0.000 1.152 40 G CA 0.039 45.130 45.100 -0.016 0.000 0.789 40 G HN 0.486 nan 8.290 nan 0.000 0.531 41 M N 0.091 119.732 119.600 0.068 0.000 2.404 41 M HA 0.432 4.918 4.480 0.010 0.000 0.271 41 M C 0.211 176.647 176.300 0.226 0.000 1.128 41 M CA 0.206 55.605 55.300 0.164 0.000 0.982 41 M CB 0.512 33.278 32.600 0.277 0.000 1.445 41 M HN 0.035 nan 8.290 nan 0.000 0.495 42 M N -0.340 119.362 119.600 0.169 0.000 2.528 42 M HA 0.476 4.962 4.480 0.010 0.000 0.321 42 M C 0.486 176.828 176.300 0.071 0.000 1.153 42 M CA -0.729 54.675 55.300 0.173 0.000 0.951 42 M CB 1.895 34.628 32.600 0.222 0.000 1.705 42 M HN 0.129 nan 8.290 nan 0.000 0.451 43 G N 0.739 109.576 108.800 0.062 0.000 2.554 43 G HA2 0.063 4.029 3.960 0.010 0.000 0.238 43 G HA3 0.063 4.029 3.960 0.010 0.000 0.238 43 G C 0.446 175.315 174.900 -0.053 0.000 1.259 43 G CA -0.166 44.943 45.100 0.014 0.000 0.843 43 G HN 0.878 nan 8.290 nan 0.000 0.582 44 Q N 0.716 120.405 119.800 -0.186 0.000 2.047 44 Q HA -0.195 4.151 4.340 0.010 0.000 0.211 44 Q C 1.441 177.079 176.000 -0.603 0.000 1.005 44 Q CA 2.516 58.001 55.803 -0.529 0.000 0.866 44 Q CB -0.235 28.046 28.738 -0.763 0.000 0.938 44 Q HN 0.770 nan 8.270 nan 0.000 0.414 45 W N 0.650 121.945 121.300 -0.007 0.000 3.102 45 W HA 0.346 5.012 4.660 0.010 0.000 0.401 45 W C 0.014 176.666 176.519 0.223 0.000 1.070 45 W CA -0.883 56.481 57.345 0.031 0.000 1.921 45 W CB 0.093 29.502 29.460 -0.084 0.000 1.118 45 W HN 0.148 nan 8.180 nan 0.000 0.647 46 Q N 1.891 121.866 119.800 0.290 0.000 2.349 46 Q HA 0.206 4.552 4.340 0.010 0.000 0.287 46 Q C -0.395 175.765 176.000 0.266 0.000 1.044 46 Q CA 0.683 56.625 55.803 0.231 0.000 0.918 46 Q CB 0.595 29.423 28.738 0.149 0.000 1.242 46 Q HN 0.241 nan 8.270 nan 0.000 0.405 47 I N 2.638 123.323 120.570 0.193 0.000 2.466 47 I HA 0.312 4.488 4.170 0.010 0.000 0.289 47 I C -0.791 175.393 176.117 0.112 0.000 1.026 47 I CA -0.537 60.851 61.300 0.146 0.000 1.078 47 I CB 2.255 40.306 38.000 0.086 0.000 1.249 47 I HN 0.507 nan 8.210 nan 0.000 0.429 48 S N 2.896 118.685 115.700 0.148 0.000 2.536 48 S HA 0.625 5.101 4.470 0.010 0.000 0.287 48 S C 0.004 174.714 174.600 0.183 0.000 1.101 48 S CA -0.702 57.572 58.200 0.124 0.000 0.950 48 S CB 2.091 65.348 63.200 0.096 0.000 1.056 48 S HN 0.792 nan 8.310 nan 0.000 0.481 49 G N 1.403 110.278 108.800 0.124 0.000 2.527 49 G HA2 0.576 4.542 3.960 0.010 0.000 0.248 49 G HA3 0.576 4.542 3.960 0.010 0.000 0.248 49 G C -0.698 174.337 174.900 0.226 0.000 1.231 49 G CA -0.147 45.042 45.100 0.148 0.000 0.838 49 G HN 0.562 nan 8.290 nan 0.000 0.570 50 L N 0.187 121.547 121.223 0.227 0.000 2.194 50 L HA 0.698 5.044 4.340 0.010 0.000 0.248 50 L C 0.781 177.775 176.870 0.207 0.000 1.071 50 L CA -1.370 53.608 54.840 0.230 0.000 0.901 50 L CB 1.616 43.814 42.059 0.232 0.000 1.497 50 L HN 0.638 nan 8.230 nan 0.000 0.442 51 A N 0.488 123.407 122.820 0.166 0.000 2.498 51 A HA 0.188 4.514 4.320 0.010 0.000 0.239 51 A C 0.530 178.246 177.584 0.220 0.000 1.068 51 A CA 0.535 52.658 52.037 0.144 0.000 0.766 51 A CB -0.359 18.689 19.000 0.081 0.000 1.003 51 A HN 0.879 nan 8.150 nan 0.000 0.497 52 N N -0.006 118.804 118.700 0.183 0.000 2.714 52 N HA -0.116 4.630 4.740 0.010 0.000 0.253 52 N C 0.671 176.359 175.510 0.296 0.000 1.024 52 N CA 2.309 55.486 53.050 0.211 0.000 0.726 52 N CB -1.363 37.244 38.487 0.199 0.000 0.908 52 N HN 2.329 nan 8.380 nan 0.000 0.542 53 G N -1.669 107.235 108.800 0.174 0.000 2.246 53 G HA2 -0.287 3.679 3.960 0.010 0.000 0.273 53 G HA3 -0.287 3.679 3.960 0.010 0.000 0.273 53 G C -0.102 174.734 174.900 -0.107 0.000 1.055 53 G CA 0.410 45.530 45.100 0.033 0.000 0.851 53 G HN 0.461 nan 8.290 nan 0.000 0.500 54 W N -1.414 119.900 121.300 0.024 0.000 2.719 54 W HA 0.736 5.402 4.660 0.009 0.000 0.352 54 W C 0.313 176.855 176.519 0.038 0.000 1.085 54 W CA -0.452 56.907 57.345 0.023 0.000 1.187 54 W CB 1.953 31.427 29.460 0.022 0.000 1.417 54 W HN 0.652 nan 8.180 nan 0.000 0.557 55 V N 0.389 120.458 119.914 0.258 0.000 3.078 55 V HA 0.674 4.800 4.120 0.010 0.000 0.311 55 V C -1.312 174.904 176.094 0.203 0.000 1.138 55 V CA -1.376 61.040 62.300 0.192 0.000 1.007 55 V CB 1.782 33.660 31.823 0.091 0.000 1.045 55 V HN 0.611 nan 8.190 nan 0.000 0.432 56 I N 2.726 123.417 120.570 0.202 0.000 2.493 56 I HA 0.682 4.858 4.170 0.010 0.000 0.298 56 I C -0.331 175.887 176.117 0.167 0.000 0.998 56 I CA -1.003 60.396 61.300 0.166 0.000 1.137 56 I CB 1.904 39.987 38.000 0.139 0.000 1.310 56 I HN 0.809 nan 8.210 nan 0.000 0.445 57 M N 5.505 125.184 119.600 0.132 0.000 2.537 57 M HA 0.501 4.987 4.480 0.010 0.000 0.324 57 M C 0.468 176.906 176.300 0.231 0.000 1.187 57 M CA -0.632 54.769 55.300 0.168 0.000 0.993 57 M CB 1.476 34.099 32.600 0.037 0.000 1.666 57 M HN 0.633 nan 8.290 nan 0.000 0.461 58 G N 0.769 109.750 108.800 0.301 0.000 2.588 58 G HA2 0.315 4.282 3.960 0.010 0.000 0.278 58 G HA3 0.315 4.282 3.960 0.010 0.000 0.278 58 G C -1.911 173.022 174.900 0.055 0.000 1.307 58 G CA -1.125 44.068 45.100 0.155 0.000 1.016 58 G HN 0.480 nan 8.290 nan 0.000 0.503 59 P HA -0.101 nan 4.420 nan 0.000 0.218 59 P C 1.955 179.113 177.300 -0.237 0.000 1.148 59 P CA 1.669 64.696 63.100 -0.120 0.000 0.822 59 P CB -0.167 31.448 31.700 -0.142 0.000 0.784 60 G N -1.141 107.331 108.800 -0.547 0.000 2.450 60 G HA2 -0.247 3.719 3.960 0.010 0.000 0.220 60 G HA3 -0.247 3.719 3.960 0.010 0.000 0.220 60 G C 0.804 175.427 174.900 -0.463 0.000 1.130 60 G CA 0.525 44.992 45.100 -1.056 0.000 0.760 60 G HN 0.269 nan 8.290 nan 0.000 0.557 61 Y N -0.406 119.859 120.300 -0.059 0.000 2.571 61 Y HA 0.253 4.809 4.550 0.010 0.000 0.275 61 Y C 1.247 177.189 175.900 0.071 0.000 1.179 61 Y CA -0.398 57.795 58.100 0.155 0.000 1.242 61 Y CB -0.351 38.238 38.460 0.216 0.000 1.126 61 Y HN 0.378 nan 8.280 nan 0.000 0.524 62 N N 0.090 118.863 118.700 0.123 0.000 2.782 62 N HA -0.221 4.525 4.740 0.010 0.000 0.251 62 N C 0.994 176.550 175.510 0.077 0.000 1.101 62 N CA 0.291 53.388 53.050 0.078 0.000 0.764 62 N CB -1.037 37.502 38.487 0.087 0.000 1.122 62 N HN 0.683 nan 8.380 nan 0.000 0.561 63 G N 0.664 109.521 108.800 0.095 0.000 2.160 63 G HA2 -0.358 3.608 3.960 0.010 0.000 0.251 63 G HA3 -0.358 3.608 3.960 0.010 0.000 0.251 63 G C -0.223 174.722 174.900 0.074 0.000 1.008 63 G CA 0.924 46.065 45.100 0.068 0.000 0.724 63 G HN 0.845 nan 8.290 nan 0.000 0.514 64 E N -0.284 119.977 120.200 0.101 0.000 2.413 64 E HA 0.417 4.773 4.350 0.010 0.000 0.263 64 E C 0.344 176.996 176.600 0.087 0.000 1.015 64 E CA -0.255 56.196 56.400 0.084 0.000 0.916 64 E CB 0.258 30.008 29.700 0.082 0.000 0.947 64 E HN 0.386 nan 8.360 nan 0.000 0.440 65 I N 4.703 125.340 120.570 0.110 0.000 2.406 65 I HA 0.377 4.553 4.170 0.010 0.000 0.290 65 I C -0.407 175.885 176.117 0.291 0.000 0.999 65 I CA -0.538 60.869 61.300 0.177 0.000 1.124 65 I CB 1.341 39.426 38.000 0.141 0.000 1.289 65 I HN 0.609 nan 8.210 nan 0.000 0.441 66 K N 5.201 125.793 120.400 0.320 0.000 2.615 66 K HA 0.591 4.917 4.320 0.010 0.000 0.291 66 K C -3.224 173.222 176.600 -0.257 0.000 1.017 66 K CA -1.847 54.523 56.287 0.139 0.000 0.882 66 K CB 1.264 33.763 32.500 -0.003 0.000 1.522 66 K HN 0.005 nan 8.250 nan 0.000 0.412 67 P HA 0.252 nan 4.420 nan 0.000 0.268 67 P C -0.521 176.548 177.300 -0.385 0.000 1.205 67 P CA 0.355 62.929 63.100 -0.877 0.000 0.771 67 P CB 0.868 32.104 31.700 -0.774 0.000 0.858 68 G N 0.831 109.468 108.800 -0.273 0.000 2.322 68 G HA2 0.515 4.481 3.960 0.010 0.000 0.295 68 G HA3 0.515 4.481 3.960 0.010 0.000 0.295 68 G C -1.628 173.219 174.900 -0.088 0.000 1.369 68 G CA -0.620 44.392 45.100 -0.146 0.000 0.821 68 G HN 0.456 nan 8.290 nan 0.000 0.536 69 T N -1.344 113.179 114.554 -0.052 0.000 2.887 69 T HA 0.904 5.260 4.350 0.010 0.000 0.288 69 T C -0.133 174.566 174.700 -0.002 0.000 1.021 69 T CA -0.090 61.998 62.100 -0.020 0.000 1.000 69 T CB 1.937 70.793 68.868 -0.020 0.000 1.034 69 T HN 1.990 nan 8.240 nan 0.000 0.467 70 A N 0.907 123.736 122.820 0.016 0.000 2.539 70 A HA 0.725 5.051 4.320 0.010 0.000 0.296 70 A C 0.782 178.374 177.584 0.015 0.000 1.073 70 A CA -0.484 51.565 52.037 0.019 0.000 0.700 70 A CB 1.348 20.370 19.000 0.035 0.000 1.296 70 A HN 1.033 nan 8.150 nan 0.000 0.405 71 S N 0.604 116.308 115.700 0.007 0.000 2.558 71 S HA 0.017 4.494 4.470 0.010 0.000 0.217 71 S C 0.470 175.068 174.600 -0.004 0.000 0.975 71 S CA 0.401 58.603 58.200 0.003 0.000 0.912 71 S CB -0.485 62.715 63.200 0.000 0.000 0.776 71 S HN 0.892 nan 8.310 nan 0.000 0.526 72 N N 1.027 119.716 118.700 -0.019 0.000 2.404 72 N HA 0.463 5.209 4.740 0.010 0.000 0.297 72 N C -1.370 174.111 175.510 -0.048 0.000 1.163 72 N CA -0.360 52.658 53.050 -0.054 0.000 0.864 72 N CB 1.457 39.871 38.487 -0.121 0.000 1.247 72 N HN 0.019 nan 8.380 nan 0.000 0.510 73 T N -0.350 114.170 114.554 -0.055 0.000 2.916 73 T HA 0.289 4.645 4.350 0.010 0.000 0.298 73 T C -0.978 173.724 174.700 0.003 0.000 1.031 73 T CA -0.463 61.655 62.100 0.030 0.000 0.993 73 T CB 0.922 69.852 68.868 0.104 0.000 1.045 73 T HN 0.470 nan 8.240 nan 0.000 0.454 74 W N 2.106 123.481 121.300 0.124 0.000 2.345 74 W HA 0.488 5.153 4.660 0.009 0.000 0.308 74 W C 0.083 176.719 176.519 0.194 0.000 1.273 74 W CA -0.453 56.969 57.345 0.130 0.000 1.243 74 W CB 0.560 30.078 29.460 0.097 0.000 1.260 74 W HN 0.632 nan 8.180 nan 0.000 0.509 75 c N 3.317 122.250 118.600 0.555 0.000 2.719 75 c HA 0.609 5.185 4.570 0.010 0.000 0.327 75 c C -0.810 173.676 174.090 0.660 0.000 1.238 75 c CA -0.969 55.686 56.329 0.543 0.000 1.727 75 c CB 1.251 44.089 42.510 0.546 0.000 2.256 75 c HN 0.511 nan 8.230 nan 0.000 0.489 76 Y N 0.705 121.280 120.300 0.457 0.000 2.553 76 Y HA 0.555 5.111 4.550 0.010 0.000 0.347 76 Y C -2.699 173.324 175.900 0.204 0.000 1.019 76 Y CA -2.339 55.969 58.100 0.346 0.000 1.032 76 Y CB 1.805 40.365 38.460 0.167 0.000 1.284 76 Y HN 0.456 nan 8.280 nan 0.000 0.466 77 P HA 0.090 nan 4.420 nan 0.000 0.271 77 P C 0.474 177.578 177.300 -0.328 0.000 1.216 77 P CA 0.333 62.985 63.100 -0.747 0.000 0.776 77 P CB 0.822 32.032 31.700 -0.816 0.000 0.881 78 T N -0.878 113.534 114.554 -0.236 0.000 2.833 78 T HA -0.127 4.229 4.350 0.010 0.000 0.269 78 T C 0.656 175.282 174.700 -0.123 0.000 1.054 78 T CA 1.252 63.289 62.100 -0.105 0.000 1.135 78 T CB -0.695 68.126 68.868 -0.079 0.000 0.869 78 T HN 0.267 nan 8.240 nan 0.000 0.466 79 N N 2.535 121.113 118.700 -0.203 0.000 2.904 79 N HA 0.393 5.139 4.740 0.010 0.000 0.257 79 N C -2.910 172.447 175.510 -0.255 0.000 1.363 79 N CA -1.499 51.435 53.050 -0.192 0.000 0.856 79 N CB 1.160 39.537 38.487 -0.184 0.000 1.166 79 N HN 0.330 nan 8.380 nan 0.000 0.499 80 P HA 0.046 nan 4.420 nan 0.000 0.271 80 P C -0.307 176.870 177.300 -0.205 0.000 1.233 80 P CA -0.339 62.611 63.100 -0.251 0.000 0.789 80 P CB 0.758 32.371 31.700 -0.145 0.000 0.951 81 V N 1.151 120.953 119.914 -0.186 0.000 2.555 81 V HA 0.189 4.315 4.120 0.010 0.000 0.286 81 V C 1.135 177.209 176.094 -0.033 0.000 1.044 81 V CA 0.281 62.467 62.300 -0.190 0.000 1.026 81 V CB 0.663 32.412 31.823 -0.124 0.000 0.981 81 V HN 0.715 nan 8.190 nan 0.000 0.480 82 T N 3.055 117.610 114.554 0.003 0.000 2.893 82 T HA 0.562 4.919 4.350 0.010 0.000 0.279 82 T C 0.989 175.791 174.700 0.170 0.000 0.991 82 T CA 0.462 62.658 62.100 0.160 0.000 0.950 82 T CB 0.965 69.902 68.868 0.115 0.000 1.223 82 T HN 1.580 nan 8.240 nan 0.000 0.585 83 G N 1.940 110.904 108.800 0.273 0.000 2.356 83 G HA2 -0.205 3.761 3.960 0.010 0.000 0.296 83 G HA3 -0.205 3.761 3.960 0.010 0.000 0.296 83 G C -0.009 175.080 174.900 0.315 0.000 1.022 83 G CA 0.734 46.013 45.100 0.299 0.000 0.961 83 G HN 0.827 nan 8.290 nan 0.000 0.510 84 E N -1.032 119.164 120.200 -0.007 0.000 2.467 84 E HA 0.156 4.512 4.350 0.010 0.000 0.264 84 E C 1.001 177.562 176.600 -0.065 0.000 1.020 84 E CA -0.029 56.309 56.400 -0.103 0.000 0.945 84 E CB 0.743 30.080 29.700 -0.605 0.000 0.942 84 E HN 0.460 nan 8.360 nan 0.000 0.449 85 I N 4.914 125.327 120.570 -0.262 0.000 2.517 85 I HA 0.041 4.217 4.170 0.010 0.000 0.285 85 I C -1.894 174.093 176.117 -0.216 0.000 1.106 85 I CA -1.648 59.409 61.300 -0.405 0.000 1.402 85 I CB 0.053 37.666 38.000 -0.646 0.000 1.399 85 I HN 0.235 nan 8.210 nan 0.000 0.535 86 P HA 0.132 nan 4.420 nan 0.000 0.272 86 P C -0.651 176.591 177.300 -0.096 0.000 1.240 86 P CA -0.353 62.700 63.100 -0.078 0.000 0.791 86 P CB 0.489 32.158 31.700 -0.051 0.000 0.978 87 T N 2.149 116.666 114.554 -0.062 0.000 2.770 87 T HA 0.407 4.763 4.350 0.010 0.000 0.297 87 T C 0.191 174.865 174.700 -0.044 0.000 0.997 87 T CA -0.360 61.704 62.100 -0.059 0.000 0.949 87 T CB -0.202 68.639 68.868 -0.046 0.000 0.941 87 T HN 0.146 nan 8.240 nan 0.000 0.457 88 L N 1.851 123.046 121.223 -0.047 0.000 2.416 88 L HA 0.465 4.811 4.340 0.010 0.000 0.262 88 L C 1.017 177.871 176.870 -0.026 0.000 1.093 88 L CA -0.862 53.957 54.840 -0.036 0.000 0.801 88 L CB 0.946 42.983 42.059 -0.036 0.000 1.191 88 L HN 0.528 nan 8.230 nan 0.000 0.459 89 S N 0.426 116.113 115.700 -0.022 0.000 2.593 89 S HA 0.337 4.813 4.470 0.010 0.000 0.269 89 S C 0.223 174.818 174.600 -0.009 0.000 1.334 89 S CA -0.747 57.443 58.200 -0.017 0.000 1.015 89 S CB 1.233 64.422 63.200 -0.018 0.000 0.912 89 S HN 0.663 nan 8.310 nan 0.000 0.541 90 A N 1.303 124.119 122.820 -0.006 0.000 2.561 90 A HA 0.227 4.553 4.320 0.010 0.000 0.234 90 A C -0.129 177.463 177.584 0.013 0.000 1.055 90 A CA -0.186 51.855 52.037 0.006 0.000 0.756 90 A CB -0.281 18.723 19.000 0.006 0.000 0.986 90 A HN 0.633 nan 8.150 nan 0.000 0.505 91 L N 2.310 123.550 121.223 0.029 0.000 2.281 91 L HA 0.389 4.735 4.340 0.010 0.000 0.285 91 L C -0.905 175.986 176.870 0.034 0.000 1.074 91 L CA -0.058 54.801 54.840 0.033 0.000 0.817 91 L CB 0.827 42.917 42.059 0.050 0.000 1.168 91 L HN 0.563 nan 8.230 nan 0.000 0.434 92 D N 6.243 126.655 120.400 0.021 0.000 2.373 92 D HA 0.364 5.010 4.640 0.010 0.000 0.227 92 D C -0.175 176.133 176.300 0.015 0.000 1.091 92 D CA 0.216 54.227 54.000 0.018 0.000 0.840 92 D CB 1.117 41.920 40.800 0.005 0.000 1.060 92 D HN 0.431 nan 8.370 nan 0.000 0.502 93 I N 4.561 125.143 120.570 0.020 0.000 2.353 93 I HA 0.214 4.390 4.170 0.010 0.000 0.293 93 I C -1.918 174.195 176.117 -0.007 0.000 0.992 93 I CA -1.970 59.334 61.300 0.006 0.000 1.268 93 I CB 1.566 39.572 38.000 0.011 0.000 1.387 93 I HN 0.047 nan 8.210 nan 0.000 0.478 94 P HA 0.011 nan 4.420 nan 0.000 0.271 94 P C -0.592 176.661 177.300 -0.079 0.000 1.216 94 P CA -0.223 62.858 63.100 -0.032 0.000 0.771 94 P CB 0.677 32.358 31.700 -0.032 0.000 0.864 95 D N 1.599 121.967 120.400 -0.053 0.000 2.601 95 D HA 0.174 4.820 4.640 0.010 0.000 0.229 95 D C 0.585 176.587 176.300 -0.496 0.000 1.140 95 D CA 1.471 55.408 54.000 -0.104 0.000 0.862 95 D CB 0.301 41.184 40.800 0.138 0.000 1.192 95 D HN 0.626 nan 8.370 nan 0.000 0.480 96 G N 2.249 110.635 108.800 -0.690 0.000 2.554 96 G HA2 0.235 4.201 3.960 0.010 0.000 0.306 96 G HA3 0.235 4.201 3.960 0.010 0.000 0.306 96 G C -1.059 173.455 174.900 -0.643 0.000 1.320 96 G CA -0.717 43.664 45.100 -1.198 0.000 0.800 96 G HN 0.463 nan 8.290 nan 0.000 0.481 97 D N -0.132 120.051 120.400 -0.362 0.000 2.354 97 D HA 0.047 4.693 4.640 0.010 0.000 0.238 97 D C 1.271 177.495 176.300 -0.126 0.000 1.250 97 D CA 0.105 54.050 54.000 -0.091 0.000 0.911 97 D CB 1.519 42.309 40.800 -0.017 0.000 1.163 97 D HN 0.610 nan 8.370 nan 0.000 0.456 98 E N 0.227 120.367 120.200 -0.099 0.000 2.077 98 E HA -0.161 4.195 4.350 0.010 0.000 0.193 98 E C 1.831 178.399 176.600 -0.055 0.000 0.989 98 E CA 0.612 56.934 56.400 -0.129 0.000 0.800 98 E CB 0.101 29.718 29.700 -0.137 0.000 0.746 98 E HN 0.240 nan 8.360 nan 0.000 0.452 99 V N 1.790 121.705 119.914 0.000 0.000 2.407 99 V HA -0.244 3.882 4.120 0.010 0.000 0.248 99 V C 1.467 177.611 176.094 0.083 0.000 1.055 99 V CA 2.467 64.821 62.300 0.091 0.000 1.049 99 V CB -0.374 31.504 31.823 0.092 0.000 0.662 99 V HN 0.341 nan 8.190 nan 0.000 0.455 100 D N -0.344 120.042 120.400 -0.023 0.000 2.117 100 D HA -0.138 4.508 4.640 0.010 0.000 0.197 100 D C 2.187 178.473 176.300 -0.022 0.000 0.987 100 D CA 1.705 55.673 54.000 -0.052 0.000 0.829 100 D CB -0.206 40.499 40.800 -0.158 0.000 0.961 100 D HN 0.464 nan 8.370 nan 0.000 0.460 101 V N 1.363 121.237 119.914 -0.067 0.000 2.323 101 V HA -0.229 3.897 4.120 0.010 0.000 0.244 101 V C 2.575 178.617 176.094 -0.088 0.000 1.041 101 V CA 1.504 63.767 62.300 -0.061 0.000 1.025 101 V CB -0.506 31.285 31.823 -0.054 0.000 0.656 101 V HN 0.154 nan 8.190 nan 0.000 0.451 102 Q N -1.144 118.567 119.800 -0.148 0.000 2.096 102 Q HA -0.262 4.084 4.340 0.010 0.000 0.204 102 Q C 2.178 177.965 176.000 -0.355 0.000 0.982 102 Q CA 2.044 57.645 55.803 -0.337 0.000 0.850 102 Q CB -0.314 28.231 28.738 -0.323 0.000 0.901 102 Q HN 0.804 nan 8.270 nan 0.000 0.422 103 W N 1.911 123.031 121.300 -0.299 0.000 2.335 103 W HA -0.235 4.430 4.660 0.010 0.000 0.311 103 W C 2.120 178.512 176.519 -0.211 0.000 1.213 103 W CA 1.741 58.914 57.345 -0.287 0.000 1.274 103 W CB -0.086 29.265 29.460 -0.181 0.000 1.148 103 W HN 0.080 nan 8.180 nan 0.000 0.498 104 R N 0.814 121.346 120.500 0.054 0.000 2.115 104 R HA -0.158 4.188 4.340 0.010 0.000 0.230 104 R C 2.250 178.463 176.300 -0.144 0.000 1.111 104 R CA 1.688 57.791 56.100 0.005 0.000 0.976 104 R CB -1.127 29.183 30.300 0.017 0.000 0.870 104 R HN 0.281 nan 8.270 nan 0.000 0.445 105 L N -0.113 120.950 121.223 -0.266 0.000 2.049 105 L HA 0.022 4.368 4.340 0.010 0.000 0.203 105 L C 1.981 178.446 176.870 -0.675 0.000 1.074 105 L CA 1.798 56.417 54.840 -0.369 0.000 0.749 105 L CB -0.572 41.276 42.059 -0.353 0.000 0.907 105 L HN 0.119 nan 8.230 nan 0.000 0.439 106 V N -2.965 116.395 119.914 -0.923 0.000 3.141 106 V HA -0.115 4.011 4.120 0.010 0.000 0.265 106 V C 1.636 177.302 176.094 -0.714 0.000 1.126 106 V CA 1.450 63.084 62.300 -1.111 0.000 1.141 106 V CB -1.434 29.678 31.823 -1.184 0.000 0.743 106 V HN 0.608 nan 8.190 nan 0.000 0.492 107 H N -0.133 118.572 119.070 -0.608 0.000 2.529 107 H HA 0.347 4.909 4.556 0.010 0.000 0.277 107 H C 0.416 175.620 175.328 -0.206 0.000 1.004 107 H CA 0.237 56.017 56.048 -0.446 0.000 1.167 107 H CB 0.115 29.513 29.762 -0.606 0.000 1.445 107 H HN 0.426 nan 8.280 nan 0.000 0.554 108 D N 0.150 120.519 120.400 -0.052 0.000 2.380 108 D HA 0.004 4.650 4.640 0.010 0.000 0.230 108 D C 1.163 177.509 176.300 0.076 0.000 1.154 108 D CA 0.101 54.117 54.000 0.026 0.000 0.859 108 D CB 1.253 42.069 40.800 0.027 0.000 1.045 108 D HN 0.152 nan 8.370 nan 0.000 0.495 109 S N 3.324 119.057 115.700 0.055 0.000 2.354 109 S HA -0.196 4.280 4.470 0.010 0.000 0.219 109 S C 1.934 176.570 174.600 0.059 0.000 1.035 109 S CA 1.620 59.853 58.200 0.054 0.000 1.037 109 S CB -0.063 63.162 63.200 0.041 0.000 0.956 109 S HN 0.610 nan 8.310 nan 0.000 0.428 110 A N 1.423 124.272 122.820 0.048 0.000 2.015 110 A HA -0.002 4.324 4.320 0.010 0.000 0.219 110 A C 1.806 179.420 177.584 0.049 0.000 1.163 110 A CA 1.512 53.573 52.037 0.040 0.000 0.646 110 A CB -0.473 18.542 19.000 0.025 0.000 0.806 110 A HN 0.650 nan 8.150 nan 0.000 0.448 111 N N -2.815 115.930 118.700 0.075 0.000 2.254 111 N HA 0.187 4.933 4.740 0.010 0.000 0.190 111 N C 0.534 176.141 175.510 0.163 0.000 1.107 111 N CA 0.552 53.659 53.050 0.094 0.000 0.869 111 N CB 0.385 38.927 38.487 0.091 0.000 0.983 111 N HN 0.562 nan 8.380 nan 0.000 0.487 112 F N -0.141 119.800 119.950 -0.015 0.000 1.975 112 F HA 0.358 4.891 4.527 0.009 0.000 0.259 112 F C 1.576 177.360 175.800 -0.026 0.000 1.011 112 F CA -0.151 57.833 58.000 -0.026 0.000 1.196 112 F CB -0.129 38.823 39.000 -0.079 0.000 1.427 112 F HN -0.251 nan 8.300 nan 0.000 0.669 113 I N 1.162 121.779 120.570 0.079 0.000 2.202 113 I HA -0.234 3.942 4.170 0.010 0.000 0.242 113 I C 2.132 178.212 176.117 -0.061 0.000 1.091 113 I CA 0.978 62.270 61.300 -0.013 0.000 1.368 113 I CB -0.474 37.551 38.000 0.041 0.000 1.058 113 I HN 0.072 nan 8.210 nan 0.000 0.410 114 K N 0.844 121.249 120.400 0.008 0.000 1.978 114 K HA -0.132 4.194 4.320 0.010 0.000 0.214 114 K C -0.082 176.580 176.600 0.104 0.000 1.049 114 K CA 1.734 58.073 56.287 0.087 0.000 0.939 114 K CB -1.954 30.628 32.500 0.136 0.000 0.721 114 K HN 0.225 nan 8.250 nan 0.000 0.441 115 P HA -0.124 nan 4.420 nan 0.000 0.216 115 P C 1.474 178.744 177.300 -0.050 0.000 1.150 115 P CA 2.000 65.112 63.100 0.020 0.000 0.837 115 P CB -0.293 31.381 31.700 -0.045 0.000 0.786 116 T N -4.013 110.414 114.554 -0.212 0.000 2.857 116 T HA -0.051 4.305 4.350 0.010 0.000 0.266 116 T C 1.943 176.551 174.700 -0.154 0.000 1.048 116 T CA 1.454 63.411 62.100 -0.238 0.000 1.139 116 T CB -1.294 67.296 68.868 -0.463 0.000 0.874 116 T HN -0.038 nan 8.240 nan 0.000 0.455 117 S N 0.934 116.539 115.700 -0.158 0.000 2.368 117 S HA -0.052 4.424 4.470 0.010 0.000 0.225 117 S C 1.726 176.178 174.600 -0.247 0.000 1.030 117 S CA 1.198 59.283 58.200 -0.191 0.000 0.999 117 S CB -0.716 62.350 63.200 -0.223 0.000 0.844 117 S HN 0.573 nan 8.310 nan 0.000 0.459 118 Y N 1.459 121.657 120.300 -0.170 0.000 2.181 118 Y HA -0.092 4.464 4.550 0.010 0.000 0.288 118 Y C 2.298 177.975 175.900 -0.371 0.000 1.146 118 Y CA 0.986 58.894 58.100 -0.320 0.000 1.164 118 Y CB -0.635 37.688 38.460 -0.229 0.000 0.982 118 Y HN 0.205 nan 8.280 nan 0.000 0.515 119 L N 0.210 121.452 121.223 0.032 0.000 1.989 119 L HA -0.176 4.170 4.340 0.010 0.000 0.211 119 L C 2.387 179.282 176.870 0.043 0.000 1.071 119 L CA 2.219 57.132 54.840 0.122 0.000 0.749 119 L CB -1.117 40.993 42.059 0.086 0.000 0.890 119 L HN 0.105 nan 8.230 nan 0.000 0.431 120 A N -1.158 121.644 122.820 -0.030 0.000 1.940 120 A HA -0.330 3.996 4.320 0.010 0.000 0.219 120 A C 2.281 179.912 177.584 0.079 0.000 1.176 120 A CA 1.978 53.999 52.037 -0.026 0.000 0.631 120 A CB -1.204 17.678 19.000 -0.196 0.000 0.814 120 A HN 0.827 nan 8.150 nan 0.000 0.446 121 H N -1.974 117.005 119.070 -0.152 0.000 2.357 121 H HA -0.131 4.431 4.556 0.010 0.000 0.301 121 H C 1.596 176.896 175.328 -0.047 0.000 1.082 121 H CA 1.900 57.842 56.048 -0.176 0.000 1.342 121 H CB -0.333 29.199 29.762 -0.382 0.000 1.389 121 H HN 0.493 nan 8.280 nan 0.000 0.511 122 Y N 0.224 120.523 120.300 -0.001 0.000 2.403 122 Y HA -0.048 4.508 4.550 0.010 0.000 0.291 122 Y C 2.057 177.957 175.900 -0.000 0.000 1.143 122 Y CA 0.721 58.803 58.100 -0.029 0.000 1.257 122 Y CB -0.326 38.196 38.460 0.102 0.000 0.984 122 Y HN 0.264 nan 8.280 nan 0.000 0.550 123 L N -1.535 119.724 121.223 0.060 0.000 2.592 123 L HA 0.238 4.584 4.340 0.010 0.000 0.227 123 L C 1.646 178.461 176.870 -0.092 0.000 1.127 123 L CA 0.752 55.508 54.840 -0.139 0.000 0.884 123 L CB -0.253 41.455 42.059 -0.584 0.000 1.065 123 L HN 0.379 nan 8.230 nan 0.000 0.457 124 G N -1.390 107.392 108.800 -0.030 0.000 2.163 124 G HA2 -0.285 3.682 3.960 0.010 0.000 0.213 124 G HA3 -0.285 3.682 3.960 0.010 0.000 0.213 124 G C -0.025 174.763 174.900 -0.187 0.000 0.991 124 G CA -0.603 44.435 45.100 -0.103 0.000 0.653 124 G HN 0.187 nan 8.290 nan 0.000 0.518 125 Y N 1.257 121.479 120.300 -0.130 0.000 2.397 125 Y HA 0.475 5.030 4.550 0.010 0.000 0.335 125 Y C 1.079 176.822 175.900 -0.261 0.000 1.213 125 Y CA 0.632 58.642 58.100 -0.150 0.000 1.391 125 Y CB 0.950 39.373 38.460 -0.062 0.000 1.293 125 Y HN 0.455 nan 8.280 nan 0.000 0.557 126 A N 2.615 125.229 122.820 -0.343 0.000 2.316 126 A HA 0.446 4.773 4.320 0.010 0.000 0.284 126 A C -1.006 176.438 177.584 -0.233 0.000 1.115 126 A CA -0.644 51.026 52.037 -0.611 0.000 0.812 126 A CB -0.270 17.860 19.000 -1.451 0.000 1.064 126 A HN 1.014 nan 8.150 nan 0.000 0.489 127 W N 0.445 121.696 121.300 -0.082 0.000 5.822 127 W HA -0.119 4.547 4.660 0.010 0.000 0.422 127 W C -0.344 176.140 176.519 -0.058 0.000 1.673 127 W CA -0.128 57.186 57.345 -0.051 0.000 0.989 127 W CB -1.784 27.660 29.460 -0.026 0.000 2.899 127 W HN 0.428 nan 8.180 nan 0.000 1.375 128 V N 2.098 122.060 119.914 0.079 0.000 2.222 128 V HA 0.754 4.880 4.120 0.010 0.000 0.253 128 V C 0.970 177.039 176.094 -0.042 0.000 1.210 128 V CA 0.427 62.724 62.300 -0.004 0.000 1.079 128 V CB 0.309 32.085 31.823 -0.077 0.000 1.265 128 V HN 0.534 nan 8.190 nan 0.000 0.494 129 G N 2.142 110.955 108.800 0.021 0.000 2.361 129 G HA2 0.500 4.466 3.960 0.010 0.000 0.299 129 G HA3 0.500 4.466 3.960 0.010 0.000 0.299 129 G C -0.359 174.552 174.900 0.019 0.000 1.544 129 G CA -0.156 44.946 45.100 0.004 0.000 0.860 129 G HN 0.746 nan 8.290 nan 0.000 0.610 130 G N -0.613 108.188 108.800 0.001 0.000 2.580 130 G HA2 0.426 4.392 3.960 0.010 0.000 0.278 130 G HA3 0.426 4.392 3.960 0.010 0.000 0.278 130 G C 0.677 175.507 174.900 -0.118 0.000 1.212 130 G CA -0.342 44.734 45.100 -0.040 0.000 0.939 130 G HN 0.495 nan 8.290 nan 0.000 0.513 131 N N -0.796 117.730 118.700 -0.290 0.000 2.453 131 N HA -0.044 4.702 4.740 0.010 0.000 0.183 131 N C 1.102 176.378 175.510 -0.389 0.000 1.041 131 N CA 0.728 53.528 53.050 -0.417 0.000 0.900 131 N CB -0.048 38.084 38.487 -0.592 0.000 0.961 131 N HN 0.645 nan 8.380 nan 0.000 0.443 132 H N -1.984 117.087 119.070 0.002 0.000 2.505 132 H HA 0.363 4.925 4.556 0.010 0.000 0.289 132 H C -0.121 175.225 175.328 0.030 0.000 1.052 132 H CA -0.241 55.815 56.048 0.013 0.000 1.156 132 H CB 0.586 30.358 29.762 0.017 0.000 1.507 132 H HN -0.093 nan 8.280 nan 0.000 0.548 133 S N 0.379 116.128 115.700 0.082 0.000 2.546 133 S HA 0.089 4.566 4.470 0.010 0.000 0.274 133 S C 0.443 175.034 174.600 -0.015 0.000 1.121 133 S CA -0.850 57.403 58.200 0.087 0.000 0.887 133 S CB 1.461 64.751 63.200 0.148 0.000 1.094 133 S HN 0.450 nan 8.310 nan 0.000 0.474 134 Q N 1.714 121.426 119.800 -0.147 0.000 2.451 134 Q HA 0.108 4.454 4.340 0.010 0.000 0.206 134 Q C -0.568 175.150 176.000 -0.470 0.000 0.947 134 Q CA 0.614 56.211 55.803 -0.344 0.000 0.937 134 Q CB -0.151 28.280 28.738 -0.511 0.000 1.025 134 Q HN 0.658 nan 8.270 nan 0.000 0.511 135 Y N 0.438 120.739 120.300 0.001 0.000 2.453 135 Y HA 0.320 4.876 4.550 0.010 0.000 0.326 135 Y C 0.392 176.224 175.900 -0.114 0.000 1.186 135 Y CA -1.434 56.645 58.100 -0.035 0.000 1.200 135 Y CB 1.074 39.538 38.460 0.007 0.000 1.247 135 Y HN -0.271 nan 8.280 nan 0.000 0.482 136 V N 1.754 121.611 119.914 -0.095 0.000 2.585 136 V HA 0.296 4.422 4.120 0.010 0.000 0.296 136 V C 0.865 176.773 176.094 -0.310 0.000 1.035 136 V CA 0.921 62.987 62.300 -0.389 0.000 1.084 136 V CB 0.316 31.550 31.823 -0.982 0.000 0.953 136 V HN 1.061 nan 8.190 nan 0.000 0.483 137 G N 3.613 112.280 108.800 -0.223 0.000 2.147 137 G HA2 -0.204 3.762 3.960 0.010 0.000 0.244 137 G HA3 -0.204 3.762 3.960 0.010 0.000 0.244 137 G C -0.086 174.796 174.900 -0.030 0.000 1.005 137 G CA 0.357 45.374 45.100 -0.138 0.000 0.713 137 G HN 0.689 nan 8.290 nan 0.000 0.515 138 E N -0.874 119.328 120.200 0.004 0.000 2.339 138 E HA 0.491 4.847 4.350 0.010 0.000 0.262 138 E C 0.273 176.906 176.600 0.055 0.000 0.934 138 E CA -0.550 55.882 56.400 0.053 0.000 0.802 138 E CB 1.042 30.808 29.700 0.111 0.000 1.275 138 E HN 0.090 nan 8.360 nan 0.000 0.427 139 D N 1.068 121.513 120.400 0.076 0.000 2.692 139 D HA -0.220 4.426 4.640 0.010 0.000 0.233 139 D C -1.198 175.139 176.300 0.061 0.000 1.172 139 D CA 0.738 54.793 54.000 0.091 0.000 0.636 139 D CB -0.552 40.321 40.800 0.123 0.000 1.028 139 D HN 0.175 nan 8.370 nan 0.000 0.419 140 M N 1.104 120.729 119.600 0.041 0.000 2.238 140 M HA 0.329 4.815 4.480 0.010 0.000 0.350 140 M C -0.598 175.717 176.300 0.025 0.000 1.138 140 M CA -0.537 54.776 55.300 0.022 0.000 1.040 140 M CB 1.333 33.935 32.600 0.003 0.000 1.639 140 M HN -0.106 nan 8.290 nan 0.000 0.451 141 D N 2.682 123.098 120.400 0.027 0.000 2.256 141 D HA 0.349 4.995 4.640 0.010 0.000 0.250 141 D C -0.915 175.386 176.300 0.002 0.000 1.093 141 D CA 0.016 54.034 54.000 0.030 0.000 0.882 141 D CB 1.286 42.114 40.800 0.046 0.000 1.185 141 D HN 0.276 nan 8.370 nan 0.000 0.437 142 V N 2.850 122.748 119.914 -0.026 0.000 2.326 142 V HA 0.367 4.493 4.120 0.010 0.000 0.281 142 V C 0.328 176.447 176.094 0.041 0.000 1.015 142 V CA -0.447 61.800 62.300 -0.088 0.000 0.823 142 V CB 1.258 32.810 31.823 -0.451 0.000 1.009 142 V HN 0.710 nan 8.190 nan 0.000 0.436 143 T N 2.396 117.014 114.554 0.106 0.000 2.942 143 T HA 0.694 5.050 4.350 0.010 0.000 0.289 143 T C -0.322 174.448 174.700 0.116 0.000 1.044 143 T CA -0.945 61.232 62.100 0.128 0.000 1.023 143 T CB 1.952 70.864 68.868 0.073 0.000 1.123 143 T HN 0.445 nan 8.240 nan 0.000 0.512 144 R N 0.534 121.018 120.500 -0.027 0.000 2.349 144 R HA 0.447 4.793 4.340 0.010 0.000 0.299 144 R C -1.169 175.024 176.300 -0.180 0.000 1.027 144 R CA -0.452 55.461 56.100 -0.312 0.000 0.958 144 R CB 0.593 30.651 30.300 -0.402 0.000 1.047 144 R HN 0.773 nan 8.270 nan 0.000 0.468 145 D N 3.311 123.588 120.400 -0.205 0.000 2.462 145 D HA 0.265 4.911 4.640 0.010 0.000 0.245 145 D C 0.981 177.210 176.300 -0.118 0.000 1.122 145 D CA 0.314 54.252 54.000 -0.103 0.000 0.864 145 D CB 1.250 42.022 40.800 -0.047 0.000 1.098 145 D HN 0.649 nan 8.370 nan 0.000 0.541 146 G N 4.977 113.721 108.800 -0.092 0.000 2.812 146 G HA2 -0.468 3.498 3.960 0.010 0.000 0.366 146 G HA3 -0.468 3.498 3.960 0.010 0.000 0.366 146 G C 0.951 175.771 174.900 -0.133 0.000 1.183 146 G CA 1.145 46.194 45.100 -0.084 0.000 1.076 146 G HN 0.598 nan 8.290 nan 0.000 0.750 147 D N 1.007 121.344 120.400 -0.106 0.000 2.129 147 D HA 0.155 4.801 4.640 0.010 0.000 0.220 147 D C 2.200 178.354 176.300 -0.244 0.000 0.988 147 D CA 1.352 55.286 54.000 -0.110 0.000 0.904 147 D CB -0.831 39.962 40.800 -0.012 0.000 1.018 147 D HN 0.537 nan 8.370 nan 0.000 0.444 148 G N -0.970 107.753 108.800 -0.130 0.000 2.529 148 G HA2 0.221 4.187 3.960 0.010 0.000 0.234 148 G HA3 0.221 4.187 3.960 0.010 0.000 0.234 148 G C -0.650 173.952 174.900 -0.496 0.000 1.527 148 G CA -0.128 44.889 45.100 -0.139 0.000 1.062 148 G HN 0.321 nan 8.290 nan 0.000 0.558 149 W N -3.022 118.330 121.300 0.086 0.000 2.929 149 W HA 0.624 5.289 4.660 0.009 0.000 0.345 149 W C -0.941 175.585 176.519 0.012 0.000 1.151 149 W CA -0.703 56.652 57.345 0.017 0.000 1.111 149 W CB 1.997 31.431 29.460 -0.044 0.000 1.449 149 W HN 0.240 nan 8.180 nan 0.000 0.572 150 V N 2.864 122.917 119.914 0.232 0.000 2.612 150 V HA 0.385 4.511 4.120 0.010 0.000 0.301 150 V C -1.073 175.081 176.094 0.101 0.000 1.059 150 V CA -0.784 61.595 62.300 0.132 0.000 0.886 150 V CB 1.414 33.283 31.823 0.078 0.000 1.007 150 V HN 0.259 nan 8.190 nan 0.000 0.426 151 I N 5.069 125.687 120.570 0.080 0.000 2.378 151 I HA 0.762 4.938 4.170 0.010 0.000 0.291 151 I C -0.090 176.042 176.117 0.025 0.000 0.992 151 I CA -0.296 61.027 61.300 0.039 0.000 1.154 151 I CB 1.538 39.568 38.000 0.049 0.000 1.315 151 I HN 0.671 nan 8.210 nan 0.000 0.448 152 R N 3.611 124.122 120.500 0.018 0.000 2.579 152 R HA 0.577 4.923 4.340 0.010 0.000 0.260 152 R C -0.501 175.809 176.300 0.017 0.000 1.103 152 R CA -0.691 55.421 56.100 0.020 0.000 0.942 152 R CB 1.314 31.632 30.300 0.031 0.000 1.251 152 R HN 0.806 nan 8.270 nan 0.000 0.450 153 G N 3.241 112.051 108.800 0.015 0.000 2.187 153 G HA2 -0.143 3.823 3.960 0.010 0.000 0.239 153 G HA3 -0.143 3.823 3.960 0.010 0.000 0.239 153 G C -0.148 174.753 174.900 0.001 0.000 1.200 153 G CA -0.133 44.972 45.100 0.007 0.000 0.888 153 G HN 0.702 nan 8.290 nan 0.000 0.482 154 N N 1.509 120.215 118.700 0.010 0.000 2.412 154 N HA -0.092 4.654 4.740 0.010 0.000 0.258 154 N C 0.399 175.881 175.510 -0.047 0.000 1.236 154 N CA 0.260 53.322 53.050 0.021 0.000 0.882 154 N CB 0.255 38.806 38.487 0.105 0.000 1.066 154 N HN 0.661 nan 8.380 nan 0.000 0.465 155 N N 2.654 121.337 118.700 -0.028 0.000 2.328 155 N HA 0.037 4.783 4.740 0.010 0.000 0.247 155 N C -1.140 174.336 175.510 -0.056 0.000 1.165 155 N CA -0.478 52.531 53.050 -0.070 0.000 0.873 155 N CB 0.343 38.799 38.487 -0.051 0.000 1.125 155 N HN 0.537 nan 8.380 nan 0.000 0.513 156 D N 0.082 120.473 120.400 -0.015 0.000 2.264 156 D HA 0.324 4.970 4.640 0.010 0.000 0.249 156 D C 1.245 177.559 176.300 0.023 0.000 1.070 156 D CA 0.357 54.383 54.000 0.044 0.000 0.912 156 D CB 1.382 42.270 40.800 0.146 0.000 1.193 156 D HN 0.343 nan 8.370 nan 0.000 0.427 157 G N 0.857 109.675 108.800 0.030 0.000 2.622 157 G HA2 -0.043 3.923 3.960 0.010 0.000 0.272 157 G HA3 -0.043 3.923 3.960 0.010 0.000 0.272 157 G C 0.506 175.378 174.900 -0.047 0.000 1.308 157 G CA -0.241 44.864 45.100 0.009 0.000 0.919 157 G HN 0.731 nan 8.290 nan 0.000 0.565 158 G N -1.481 107.290 108.800 -0.047 0.000 2.537 158 G HA2 0.661 4.627 3.960 0.010 0.000 0.273 158 G HA3 0.661 4.627 3.960 0.010 0.000 0.273 158 G C 0.346 175.173 174.900 -0.121 0.000 1.189 158 G CA 0.755 45.810 45.100 -0.075 0.000 0.881 158 G HN 2.203 nan 8.290 nan 0.000 0.535 159 c N -0.201 118.311 118.600 -0.148 0.000 2.994 159 c HA 0.769 5.345 4.570 0.010 0.000 0.305 159 c C -0.906 173.082 174.090 -0.170 0.000 1.251 159 c CA -1.278 54.933 56.329 -0.197 0.000 1.478 159 c CB 1.303 43.621 42.510 -0.320 0.000 1.922 159 c HN 0.622 nan 8.230 nan 0.000 0.472 160 D N -0.208 120.107 120.400 -0.141 0.000 2.272 160 D HA 0.820 5.466 4.640 0.010 0.000 0.247 160 D C 0.269 176.539 176.300 -0.051 0.000 0.990 160 D CA 1.174 55.136 54.000 -0.062 0.000 0.931 160 D CB 1.698 42.497 40.800 -0.001 0.000 1.195 160 D HN 1.607 nan 8.370 nan 0.000 0.477 161 G N 0.157 109.017 108.800 0.101 0.000 2.640 161 G HA2 -0.076 3.890 3.960 0.010 0.000 0.686 161 G HA3 -0.076 3.890 3.960 0.010 0.000 0.686 161 G C -1.327 173.790 174.900 0.360 0.000 1.229 161 G CA -1.155 44.163 45.100 0.364 0.000 0.796 161 G HN 0.396 nan 8.290 nan 0.000 0.654 162 Y N 2.420 122.971 120.300 0.419 0.000 2.650 162 Y HA 0.375 4.931 4.550 0.010 0.000 0.331 162 Y C 1.496 177.665 175.900 0.447 0.000 1.165 162 Y CA 1.321 59.612 58.100 0.318 0.000 1.473 162 Y CB 0.483 39.087 38.460 0.242 0.000 1.224 162 Y HN 1.230 nan 8.280 nan 0.000 0.533 163 R N 2.662 122.896 120.500 -0.444 0.000 3.770 163 R HA -0.268 4.079 4.340 0.010 0.000 0.305 163 R C 1.070 177.341 176.300 -0.049 0.000 1.184 163 R CA 1.138 57.056 56.100 -0.304 0.000 0.823 163 R CB -2.152 27.894 30.300 -0.423 0.000 1.285 163 R HN 0.933 nan 8.270 nan 0.000 0.499 164 c N -3.430 114.942 118.600 -0.380 0.000 2.419 164 c HA 0.163 4.739 4.570 0.010 0.000 0.283 164 c C 2.437 176.033 174.090 -0.824 0.000 1.373 164 c CA 0.441 55.981 56.329 -1.315 0.000 1.781 164 c CB -1.218 40.487 42.510 -1.341 0.000 1.886 164 c HN 0.646 nan 8.230 nan 0.000 0.520 165 G N 0.214 108.779 108.800 -0.393 0.000 2.559 165 G HA2 -0.014 3.952 3.960 0.010 0.000 0.216 165 G HA3 -0.014 3.952 3.960 0.010 0.000 0.216 165 G C 0.241 175.083 174.900 -0.096 0.000 1.126 165 G CA 0.550 45.517 45.100 -0.222 0.000 0.778 165 G HN 0.616 nan 8.290 nan 0.000 0.543 166 D N 1.410 121.815 120.400 0.010 0.000 2.524 166 D HA 0.206 4.852 4.640 0.010 0.000 0.222 166 D C 0.269 176.726 176.300 0.261 0.000 1.142 166 D CA 0.081 54.200 54.000 0.198 0.000 0.973 166 D CB 0.656 41.681 40.800 0.376 0.000 1.025 166 D HN 0.079 nan 8.370 nan 0.000 0.519 167 K N 0.732 121.213 120.400 0.136 0.000 2.185 167 K HA 0.241 4.567 4.320 0.010 0.000 0.271 167 K C 0.547 177.238 176.600 0.152 0.000 1.013 167 K CA -0.310 56.063 56.287 0.144 0.000 0.943 167 K CB 1.117 33.651 32.500 0.057 0.000 0.998 167 K HN 0.096 nan 8.250 nan 0.000 0.468 168 T N 1.329 115.969 114.554 0.143 0.000 2.907 168 T HA 0.327 4.683 4.350 0.010 0.000 0.298 168 T C -0.059 174.668 174.700 0.044 0.000 1.017 168 T CA -0.331 61.829 62.100 0.101 0.000 1.118 168 T CB 0.932 69.839 68.868 0.065 0.000 0.948 168 T HN 0.609 nan 8.240 nan 0.000 0.531 169 A N 2.796 125.631 122.820 0.026 0.000 2.355 169 A HA 0.789 5.115 4.320 0.010 0.000 0.324 169 A C -0.773 176.798 177.584 -0.020 0.000 1.117 169 A CA -0.742 51.304 52.037 0.016 0.000 0.785 169 A CB 0.552 19.577 19.000 0.043 0.000 1.254 169 A HN 0.760 nan 8.150 nan 0.000 0.453 170 I N 1.641 122.212 120.570 0.001 0.000 2.410 170 I HA 0.331 4.507 4.170 0.010 0.000 0.286 170 I C -0.182 175.983 176.117 0.080 0.000 1.009 170 I CA -0.009 61.298 61.300 0.011 0.000 1.111 170 I CB 1.959 39.949 38.000 -0.016 0.000 1.262 170 I HN 0.558 nan 8.210 nan 0.000 0.443 171 K N 5.065 125.522 120.400 0.095 0.000 2.221 171 K HA 0.761 5.087 4.320 0.010 0.000 0.258 171 K C -1.162 175.539 176.600 0.168 0.000 0.944 171 K CA -0.837 55.527 56.287 0.129 0.000 0.823 171 K CB 2.686 35.241 32.500 0.091 0.000 1.113 171 K HN 0.227 nan 8.250 nan 0.000 0.431 172 V N 2.237 122.281 119.914 0.217 0.000 2.417 172 V HA 0.537 4.663 4.120 0.010 0.000 0.291 172 V C -0.305 175.913 176.094 0.206 0.000 1.024 172 V CA -0.336 62.081 62.300 0.196 0.000 0.861 172 V CB 1.196 33.132 31.823 0.189 0.000 0.985 172 V HN 1.024 nan 8.190 nan 0.000 0.436 173 S N 3.327 119.066 115.700 0.065 0.000 2.655 173 S HA 0.470 4.946 4.470 0.010 0.000 0.266 173 S C -0.242 174.378 174.600 0.034 0.000 1.149 173 S CA -0.268 58.007 58.200 0.125 0.000 0.818 173 S CB 1.269 64.534 63.200 0.108 0.000 1.130 173 S HN 1.091 nan 8.310 nan 0.000 0.476 174 N N -0.059 118.714 118.700 0.123 0.000 2.705 174 N HA -0.154 4.592 4.740 0.010 0.000 0.255 174 N C -0.912 174.638 175.510 0.067 0.000 1.008 174 N CA 0.579 53.687 53.050 0.096 0.000 0.742 174 N CB -1.951 36.557 38.487 0.034 0.000 0.906 174 N HN 0.564 nan 8.380 nan 0.000 0.541 175 F N 0.111 120.114 119.950 0.088 0.000 2.602 175 F HA 0.340 4.873 4.527 0.010 0.000 0.367 175 F C 1.424 177.118 175.800 -0.177 0.000 1.126 175 F CA 1.097 59.076 58.000 -0.035 0.000 1.321 175 F CB 0.590 39.605 39.000 0.024 0.000 1.094 175 F HN 0.314 nan 8.300 nan 0.000 0.594 176 A N 2.835 125.488 122.820 -0.278 0.000 2.594 176 A HA 0.823 5.149 4.320 0.010 0.000 0.291 176 A C -2.149 175.085 177.584 -0.584 0.000 1.105 176 A CA -0.660 51.224 52.037 -0.256 0.000 0.694 176 A CB 1.193 20.172 19.000 -0.036 0.000 1.291 176 A HN 0.588 nan 8.150 nan 0.000 0.410 177 Y N 0.665 121.047 120.300 0.137 0.000 2.315 177 Y HA 0.414 4.970 4.550 0.010 0.000 0.324 177 Y C -0.105 175.835 175.900 0.066 0.000 1.062 177 Y CA -0.812 57.351 58.100 0.105 0.000 1.159 177 Y CB 1.873 40.394 38.460 0.102 0.000 1.145 177 Y HN 0.719 nan 8.280 nan 0.000 0.442 178 N N 4.402 123.188 118.700 0.144 0.000 2.469 178 N HA 0.276 5.022 4.740 0.010 0.000 0.253 178 N C -1.216 174.305 175.510 0.020 0.000 0.970 178 N CA -0.483 52.615 53.050 0.080 0.000 0.940 178 N CB 1.127 39.643 38.487 0.048 0.000 1.128 178 N HN 0.803 nan 8.380 nan 0.000 0.503 179 L N 3.367 124.570 121.223 -0.035 0.000 2.477 179 L HA 0.079 4.425 4.340 0.010 0.000 0.272 179 L C -0.058 176.709 176.870 -0.171 0.000 1.157 179 L CA -0.089 54.646 54.840 -0.175 0.000 0.889 179 L CB 0.281 42.103 42.059 -0.394 0.000 1.158 179 L HN 0.516 nan 8.230 nan 0.000 0.473 180 D N 7.251 127.577 120.400 -0.124 0.000 2.393 180 D HA 0.226 4.872 4.640 0.010 0.000 0.232 180 D C -1.739 174.475 176.300 -0.144 0.000 1.192 180 D CA -2.242 51.689 54.000 -0.114 0.000 0.882 180 D CB 1.438 42.212 40.800 -0.045 0.000 1.038 180 D HN 0.285 nan 8.370 nan 0.000 0.499 181 P HA -0.123 nan 4.420 nan 0.000 0.216 181 P C 0.568 177.798 177.300 -0.117 0.000 1.150 181 P CA 0.966 63.699 63.100 -0.613 0.000 0.843 181 P CB 0.294 31.339 31.700 -1.092 0.000 0.787 182 D N -1.269 119.061 120.400 -0.117 0.000 2.363 182 D HA -0.041 4.606 4.640 0.010 0.000 0.220 182 D C 1.515 177.805 176.300 -0.016 0.000 0.994 182 D CA 0.871 54.837 54.000 -0.058 0.000 0.890 182 D CB -0.189 40.572 40.800 -0.066 0.000 0.906 182 D HN 0.286 nan 8.370 nan 0.000 0.530 183 S N 0.056 115.766 115.700 0.016 0.000 2.603 183 S HA -0.051 4.426 4.470 0.010 0.000 0.220 183 S C 0.677 175.226 174.600 -0.085 0.000 0.967 183 S CA -0.642 57.553 58.200 -0.008 0.000 0.920 183 S CB -0.663 62.550 63.200 0.022 0.000 0.773 183 S HN 0.109 nan 8.310 nan 0.000 0.529 184 F N 4.520 124.264 119.950 -0.344 0.000 2.604 184 F HA 0.166 4.699 4.527 0.011 0.000 0.390 184 F C 0.412 175.971 175.800 -0.401 0.000 1.053 184 F CA 0.084 57.663 58.000 -0.702 0.000 1.256 184 F CB 0.393 38.963 39.000 -0.717 0.000 0.996 184 F HN 0.318 nan 8.300 nan 0.000 0.564 185 K N 4.152 123.846 120.400 -1.177 0.000 2.533 185 K HA 0.614 4.940 4.320 0.010 0.000 0.272 185 K C -1.891 174.001 176.600 -1.179 0.000 0.985 185 K CA -1.054 54.599 56.287 -1.056 0.000 0.876 185 K CB 2.467 34.642 32.500 -0.542 0.000 1.452 185 K HN 0.799 nan 8.250 nan 0.000 0.439 186 H N -1.906 116.694 119.070 -0.784 0.000 2.985 186 H HA 0.618 5.180 4.556 0.010 0.000 0.360 186 H C -0.159 175.036 175.328 -0.222 0.000 1.221 186 H CA -0.759 55.009 56.048 -0.466 0.000 1.121 186 H CB 1.418 30.815 29.762 -0.608 0.000 1.854 186 H HN 0.845 nan 8.280 nan 0.000 0.551 187 G N -0.464 108.418 108.800 0.136 0.000 2.531 187 G HA2 0.146 4.112 3.960 0.010 0.000 0.253 187 G HA3 0.146 4.112 3.960 0.010 0.000 0.253 187 G C -0.636 174.422 174.900 0.263 0.000 1.439 187 G CA -0.756 44.420 45.100 0.127 0.000 1.056 187 G HN 0.771 nan 8.290 nan 0.000 0.555 188 D N 0.400 120.904 120.400 0.174 0.000 2.472 188 D HA 0.050 4.696 4.640 0.010 0.000 0.248 188 D C 0.686 177.121 176.300 0.224 0.000 1.174 188 D CA 0.223 54.326 54.000 0.171 0.000 0.883 188 D CB 1.304 42.172 40.800 0.113 0.000 1.149 188 D HN -0.013 nan 8.370 nan 0.000 0.488 189 V N 3.845 123.881 119.914 0.203 0.000 2.278 189 V HA -0.100 4.026 4.120 0.010 0.000 0.235 189 V C 2.039 178.245 176.094 0.186 0.000 1.281 189 V CA 0.227 62.647 62.300 0.200 0.000 1.351 189 V CB -0.841 31.053 31.823 0.118 0.000 1.411 189 V HN 0.602 nan 8.190 nan 0.000 0.491 190 T N 1.625 116.304 114.554 0.207 0.000 2.701 190 T HA -0.264 4.092 4.350 0.010 0.000 0.265 190 T C 0.863 175.630 174.700 0.112 0.000 1.032 190 T CA 2.246 64.433 62.100 0.144 0.000 1.158 190 T CB -0.054 68.897 68.868 0.138 0.000 0.854 190 T HN 0.794 nan 8.240 nan 0.000 0.463 191 Q N -0.548 119.326 119.800 0.123 0.000 2.403 191 Q HA 0.478 4.825 4.340 0.010 0.000 0.267 191 Q C -1.985 174.080 176.000 0.108 0.000 0.991 191 Q CA -0.340 55.519 55.803 0.093 0.000 0.906 191 Q CB 2.002 30.777 28.738 0.062 0.000 1.422 191 Q HN 0.194 nan 8.270 nan 0.000 0.400 192 S N 2.176 117.933 115.700 0.095 0.000 2.579 192 S HA 0.816 5.292 4.470 0.010 0.000 0.272 192 S C -2.313 172.337 174.600 0.083 0.000 1.141 192 S CA -0.066 58.195 58.200 0.101 0.000 0.843 192 S CB 1.579 64.846 63.200 0.112 0.000 1.122 192 S HN 0.832 nan 8.310 nan 0.000 0.468 193 D N 0.465 120.917 120.400 0.087 0.000 2.820 193 D HA 0.237 4.883 4.640 0.010 0.000 0.244 193 D C -1.106 175.251 176.300 0.095 0.000 1.106 193 D CA -0.648 53.400 54.000 0.080 0.000 0.741 193 D CB 0.441 41.282 40.800 0.068 0.000 2.042 193 D HN 0.459 nan 8.370 nan 0.000 0.459 194 R N 1.777 122.334 120.500 0.096 0.000 2.507 194 R HA 0.412 4.758 4.340 0.010 0.000 0.298 194 R C -1.483 174.904 176.300 0.144 0.000 1.087 194 R CA -0.559 55.610 56.100 0.115 0.000 0.917 194 R CB 1.460 31.814 30.300 0.090 0.000 1.173 194 R HN 0.628 nan 8.270 nan 0.000 0.472 195 Q N 4.748 124.655 119.800 0.177 0.000 2.340 195 Q HA 0.230 4.576 4.340 0.010 0.000 0.268 195 Q C -1.172 174.950 176.000 0.204 0.000 1.031 195 Q CA -0.991 54.910 55.803 0.164 0.000 0.804 195 Q CB 1.778 30.570 28.738 0.090 0.000 1.286 195 Q HN 0.617 nan 8.270 nan 0.000 0.448 196 L N 5.314 126.616 121.223 0.132 0.000 2.477 196 L HA 0.023 4.369 4.340 0.010 0.000 0.272 196 L C 0.369 177.151 176.870 -0.146 0.000 1.157 196 L CA 0.672 55.413 54.840 -0.165 0.000 0.889 196 L CB 1.086 43.053 42.059 -0.153 0.000 1.158 196 L HN 0.643 nan 8.230 nan 0.000 0.473 197 V N 1.498 121.289 119.914 -0.205 0.000 3.661 197 V HA 0.435 4.562 4.120 0.010 0.000 0.271 197 V C 0.463 176.467 176.094 -0.151 0.000 1.315 197 V CA 0.360 62.595 62.300 -0.108 0.000 1.072 197 V CB -0.816 31.008 31.823 0.002 0.000 0.830 197 V HN 0.862 nan 8.190 nan 0.000 0.443 198 K N -0.602 119.648 120.400 -0.249 0.000 2.712 198 K HA 0.426 4.752 4.320 0.010 0.000 0.274 198 K C -1.478 174.947 176.600 -0.292 0.000 1.025 198 K CA -0.123 56.022 56.287 -0.236 0.000 0.904 198 K CB 1.786 34.148 32.500 -0.230 0.000 1.392 198 K HN 0.098 nan 8.250 nan 0.000 0.392 199 T N 2.468 116.889 114.554 -0.223 0.000 2.786 199 T HA 0.403 4.759 4.350 0.010 0.000 0.283 199 T C -1.087 173.507 174.700 -0.177 0.000 0.992 199 T CA -0.572 61.404 62.100 -0.207 0.000 0.954 199 T CB 1.213 69.982 68.868 -0.164 0.000 0.934 199 T HN 0.256 nan 8.240 nan 0.000 0.440 200 V N 5.091 124.896 119.914 -0.181 0.000 2.370 200 V HA 0.573 4.700 4.120 0.010 0.000 0.279 200 V C 0.048 176.055 176.094 -0.146 0.000 1.029 200 V CA -0.485 61.724 62.300 -0.152 0.000 0.870 200 V CB 1.094 32.827 31.823 -0.150 0.000 0.984 200 V HN 0.721 nan 8.190 nan 0.000 0.451 201 V N 3.043 122.869 119.914 -0.147 0.000 3.141 201 V HA 1.103 5.229 4.120 0.010 0.000 0.312 201 V C 0.468 176.436 176.094 -0.210 0.000 1.157 201 V CA 0.072 62.254 62.300 -0.196 0.000 1.041 201 V CB 1.582 33.280 31.823 -0.208 0.000 1.071 201 V HN 1.131 nan 8.190 nan 0.000 0.441 202 G N -0.306 108.274 108.800 -0.367 0.000 2.398 202 G HA2 0.342 4.308 3.960 0.010 0.000 0.251 202 G HA3 0.342 4.308 3.960 0.010 0.000 0.251 202 G C -2.681 171.836 174.900 -0.639 0.000 1.277 202 G CA -0.549 44.346 45.100 -0.342 0.000 0.927 202 G HN 0.695 nan 8.290 nan 0.000 0.477 203 W N -0.111 121.179 121.300 -0.016 0.000 3.032 203 W HA 0.756 5.422 4.660 0.010 0.000 0.335 203 W C 0.005 176.515 176.519 -0.015 0.000 1.154 203 W CA -0.302 57.035 57.345 -0.014 0.000 1.204 203 W CB 2.523 31.974 29.460 -0.015 0.000 1.416 203 W HN 0.990 nan 8.180 nan 0.000 0.521 204 A N 1.908 124.872 122.820 0.240 0.000 2.287 204 A HA 0.784 5.110 4.320 0.010 0.000 0.317 204 A C -1.149 176.512 177.584 0.128 0.000 1.220 204 A CA -0.692 51.428 52.037 0.139 0.000 0.835 204 A CB 0.556 19.604 19.000 0.079 0.000 1.180 204 A HN 0.466 nan 8.150 nan 0.000 0.500 205 V N 2.674 122.629 119.914 0.069 0.000 2.427 205 V HA 0.315 4.441 4.120 0.010 0.000 0.286 205 V C 0.092 176.175 176.094 -0.019 0.000 1.034 205 V CA -0.812 61.501 62.300 0.021 0.000 0.893 205 V CB 1.364 33.182 31.823 -0.008 0.000 0.982 205 V HN 0.871 nan 8.190 nan 0.000 0.452 206 N N 2.956 121.645 118.700 -0.019 0.000 2.589 206 N HA 0.229 4.975 4.740 0.010 0.000 0.232 206 N C 0.344 175.832 175.510 -0.037 0.000 1.015 206 N CA -0.297 52.731 53.050 -0.037 0.000 0.931 206 N CB 1.043 39.519 38.487 -0.018 0.000 1.150 206 N HN 0.554 nan 8.380 nan 0.000 0.512 207 D N 0.137 120.509 120.400 -0.047 0.000 2.347 207 D HA -0.047 4.599 4.640 0.010 0.000 0.215 207 D C 0.328 176.608 176.300 -0.033 0.000 0.976 207 D CA 0.489 54.464 54.000 -0.041 0.000 0.884 207 D CB 0.135 40.909 40.800 -0.043 0.000 0.915 207 D HN 0.618 nan 8.370 nan 0.000 0.526 208 S N -0.073 115.608 115.700 -0.032 0.000 2.632 208 S HA 0.145 4.621 4.470 0.010 0.000 0.267 208 S C 0.745 175.338 174.600 -0.012 0.000 1.276 208 S CA -0.711 57.477 58.200 -0.021 0.000 0.998 208 S CB 1.558 64.746 63.200 -0.019 0.000 0.953 208 S HN -0.189 nan 8.310 nan 0.000 0.547 209 D N 0.803 121.199 120.400 -0.006 0.000 2.347 209 D HA 0.090 4.737 4.640 0.010 0.000 0.215 209 D C 0.917 177.218 176.300 0.003 0.000 0.976 209 D CA 0.933 54.932 54.000 -0.003 0.000 0.884 209 D CB -0.299 40.500 40.800 -0.002 0.000 0.915 209 D HN 0.782 nan 8.370 nan 0.000 0.526 210 T N -2.104 112.454 114.554 0.007 0.000 2.950 210 T HA 0.570 4.926 4.350 0.010 0.000 0.288 210 T C -2.867 171.844 174.700 0.018 0.000 1.035 210 T CA -2.286 59.822 62.100 0.014 0.000 1.028 210 T CB 2.100 70.979 68.868 0.018 0.000 1.109 210 T HN -0.324 nan 8.240 nan 0.000 0.514 211 P HA 0.299 nan 4.420 nan 0.000 0.268 211 P C -0.897 176.429 177.300 0.043 0.000 1.208 211 P CA -0.138 62.979 63.100 0.029 0.000 0.777 211 P CB 0.310 32.027 31.700 0.029 0.000 0.875 212 Q N 0.957 120.788 119.800 0.052 0.000 2.321 212 Q HA 0.543 4.889 4.340 0.010 0.000 0.270 212 Q C -0.358 175.705 176.000 0.105 0.000 1.032 212 Q CA -0.125 55.730 55.803 0.087 0.000 0.784 212 Q CB 1.198 29.967 28.738 0.052 0.000 1.264 212 Q HN 0.264 nan 8.270 nan 0.000 0.448 213 S N 1.533 117.312 115.700 0.132 0.000 2.820 213 S HA 0.240 4.716 4.470 0.010 0.000 0.265 213 S C 0.759 175.421 174.600 0.103 0.000 1.043 213 S CA 0.286 58.547 58.200 0.102 0.000 1.245 213 S CB 0.931 64.168 63.200 0.062 0.000 1.187 213 S HN 0.717 nan 8.310 nan 0.000 0.673 214 G N 0.345 109.238 108.800 0.154 0.000 3.141 214 G HA2 0.225 4.191 3.960 0.010 0.000 0.218 214 G HA3 0.225 4.191 3.960 0.010 0.000 0.218 214 G C -0.251 174.503 174.900 -0.243 0.000 1.170 214 G CA 0.237 45.327 45.100 -0.016 0.000 0.769 214 G HN 0.351 nan 8.290 nan 0.000 0.546 215 Y N 1.219 121.529 120.300 0.016 0.000 2.352 215 Y HA 0.342 4.898 4.550 0.011 0.000 0.339 215 Y C -0.306 175.605 175.900 0.018 0.000 0.992 215 Y CA -1.745 56.365 58.100 0.017 0.000 1.100 215 Y CB 1.382 39.853 38.460 0.019 0.000 1.192 215 Y HN -0.018 nan 8.280 nan 0.000 0.458 216 D N 2.546 123.004 120.400 0.097 0.000 2.304 216 D HA 0.240 4.886 4.640 0.010 0.000 0.250 216 D C -0.534 175.837 176.300 0.119 0.000 1.107 216 D CA -0.144 53.908 54.000 0.086 0.000 0.885 216 D CB 2.108 42.935 40.800 0.044 0.000 1.192 216 D HN 0.162 nan 8.370 nan 0.000 0.436 217 V N 2.584 122.554 119.914 0.093 0.000 2.432 217 V HA 0.289 4.415 4.120 0.010 0.000 0.275 217 V C 0.325 176.452 176.094 0.055 0.000 1.043 217 V CA -0.144 62.200 62.300 0.073 0.000 0.925 217 V CB 1.349 33.206 31.823 0.056 0.000 0.985 217 V HN 0.543 nan 8.190 nan 0.000 0.466 218 T N 5.827 120.412 114.554 0.050 0.000 2.881 218 T HA 0.466 4.822 4.350 0.010 0.000 0.291 218 T C -0.602 174.121 174.700 0.037 0.000 0.990 218 T CA -0.426 61.700 62.100 0.043 0.000 0.976 218 T CB 1.529 70.424 68.868 0.044 0.000 0.970 218 T HN 0.440 nan 8.240 nan 0.000 0.438 219 L N 4.149 125.393 121.223 0.035 0.000 2.360 219 L HA 0.543 4.889 4.340 0.010 0.000 0.276 219 L C 0.159 177.055 176.870 0.044 0.000 1.121 219 L CA 0.356 55.216 54.840 0.033 0.000 0.845 219 L CB 0.125 42.203 42.059 0.031 0.000 1.143 219 L HN 0.557 nan 8.230 nan 0.000 0.452 220 R N 2.900 123.425 120.500 0.043 0.000 2.939 220 R HA 0.957 5.303 4.340 0.010 0.000 0.254 220 R C -0.450 175.888 176.300 0.062 0.000 1.123 220 R CA -0.523 55.608 56.100 0.051 0.000 1.020 220 R CB 1.863 32.189 30.300 0.043 0.000 1.206 220 R HN 0.916 nan 8.270 nan 0.000 0.491 221 G N 0.305 109.147 108.800 0.069 0.000 2.346 221 G HA2 0.147 4.113 3.960 0.010 0.000 0.294 221 G HA3 0.147 4.113 3.960 0.010 0.000 0.294 221 G C -2.107 172.845 174.900 0.087 0.000 1.294 221 G CA -0.555 44.595 45.100 0.083 0.000 0.962 221 G HN 0.732 nan 8.290 nan 0.000 0.508 222 D N -2.020 118.433 120.400 0.088 0.000 2.655 222 D HA 0.694 5.340 4.640 0.010 0.000 0.229 222 D C -0.206 176.110 176.300 0.028 0.000 1.229 222 D CA 0.048 54.086 54.000 0.063 0.000 0.807 222 D CB 1.887 42.709 40.800 0.037 0.000 1.514 222 D HN 0.918 nan 8.370 nan 0.000 0.444 223 T N -1.952 112.598 114.554 -0.008 0.000 2.906 223 T HA 0.789 5.145 4.350 0.010 0.000 0.295 223 T C -0.214 174.445 174.700 -0.067 0.000 1.075 223 T CA -0.959 61.073 62.100 -0.113 0.000 1.005 223 T CB 1.483 70.221 68.868 -0.218 0.000 1.136 223 T HN 0.817 nan 8.240 nan 0.000 0.498 224 A N 1.430 124.195 122.820 -0.092 0.000 2.322 224 A HA 0.680 5.006 4.320 0.010 0.000 0.269 224 A C 0.320 177.889 177.584 -0.025 0.000 1.094 224 A CA -0.530 51.478 52.037 -0.048 0.000 0.807 224 A CB 0.074 19.040 19.000 -0.057 0.000 1.047 224 A HN 0.923 nan 8.150 nan 0.000 0.487 225 T N 1.731 116.292 114.554 0.012 0.000 2.861 225 T HA 0.488 4.844 4.350 0.010 0.000 0.287 225 T C -0.736 174.004 174.700 0.068 0.000 1.003 225 T CA -0.434 61.691 62.100 0.041 0.000 0.977 225 T CB 0.943 69.845 68.868 0.056 0.000 0.996 225 T HN 0.700 nan 8.240 nan 0.000 0.448 226 N N 2.668 121.397 118.700 0.050 0.000 2.354 226 N HA 0.658 5.404 4.740 0.010 0.000 0.287 226 N C -1.126 174.408 175.510 0.041 0.000 1.016 226 N CA -1.006 52.046 53.050 0.004 0.000 0.871 226 N CB 1.866 40.312 38.487 -0.069 0.000 1.299 226 N HN 0.616 nan 8.380 nan 0.000 0.482 227 W N 0.788 121.932 121.300 -0.261 0.000 3.107 227 W HA 0.745 5.411 4.660 0.010 0.000 0.331 227 W C -1.428 174.851 176.519 -0.400 0.000 1.204 227 W CA -1.046 56.046 57.345 -0.422 0.000 1.184 227 W CB 0.933 30.122 29.460 -0.452 0.000 1.421 227 W HN 0.445 nan 8.180 nan 0.000 0.544 228 S N 1.725 117.093 115.700 -0.553 0.000 2.549 228 S HA 0.720 5.196 4.470 0.010 0.000 0.280 228 S C -1.291 173.078 174.600 -0.385 0.000 1.109 228 S CA -0.748 57.091 58.200 -0.602 0.000 0.905 228 S CB 1.699 64.660 63.200 -0.400 0.000 1.081 228 S HN 0.621 nan 8.310 nan 0.000 0.477 229 K N 0.822 121.040 120.400 -0.304 0.000 2.426 229 K HA 0.706 5.032 4.320 0.010 0.000 0.251 229 K C -0.453 176.200 176.600 0.088 0.000 0.941 229 K CA -0.697 55.611 56.287 0.036 0.000 0.808 229 K CB 1.670 34.270 32.500 0.167 0.000 1.265 229 K HN 0.608 nan 8.250 nan 0.000 0.432 230 T N -0.562 114.143 114.554 0.252 0.000 2.948 230 T HA 0.438 4.794 4.350 0.010 0.000 0.285 230 T C -0.702 174.195 174.700 0.328 0.000 1.019 230 T CA -0.867 61.349 62.100 0.193 0.000 1.013 230 T CB 0.671 69.599 68.868 0.100 0.000 1.117 230 T HN 0.734 nan 8.240 nan 0.000 0.533 231 N N 0.827 119.658 118.700 0.218 0.000 2.576 231 N HA 0.307 5.053 4.740 0.010 0.000 0.269 231 N C 0.569 176.143 175.510 0.107 0.000 1.058 231 N CA -0.636 52.573 53.050 0.266 0.000 0.860 231 N CB 1.587 40.244 38.487 0.283 0.000 1.249 231 N HN 0.637 nan 8.380 nan 0.000 0.525 232 T N 0.486 115.063 114.554 0.039 0.000 2.759 232 T HA -0.150 4.206 4.350 0.010 0.000 0.269 232 T C 0.049 174.505 174.700 -0.407 0.000 1.042 232 T CA 1.747 63.724 62.100 -0.206 0.000 1.140 232 T CB -0.142 68.575 68.868 -0.251 0.000 0.864 232 T HN 0.404 nan 8.240 nan 0.000 0.455 233 Y N -1.476 118.869 120.300 0.076 0.000 2.914 233 Y HA 0.627 5.183 4.550 0.010 0.000 0.315 233 Y C 1.489 177.425 175.900 0.060 0.000 1.345 233 Y CA -1.073 57.057 58.100 0.051 0.000 1.121 233 Y CB 0.743 39.220 38.460 0.028 0.000 1.363 233 Y HN -0.126 nan 8.280 nan 0.000 0.566 234 G N -0.500 108.454 108.800 0.257 0.000 3.044 234 G HA2 0.010 3.976 3.960 0.010 0.000 0.223 234 G HA3 0.010 3.976 3.960 0.010 0.000 0.223 234 G C 1.150 176.090 174.900 0.067 0.000 1.123 234 G CA 0.084 45.265 45.100 0.135 0.000 0.765 234 G HN 0.472 nan 8.290 nan 0.000 0.546 235 L N 2.308 123.544 121.223 0.021 0.000 2.127 235 L HA -0.123 4.223 4.340 0.010 0.000 0.211 235 L C 2.892 179.735 176.870 -0.046 0.000 1.089 235 L CA 2.418 57.184 54.840 -0.123 0.000 0.757 235 L CB -0.464 41.481 42.059 -0.191 0.000 0.899 235 L HN 0.263 nan 8.230 nan 0.000 0.434 236 S N -1.535 114.226 115.700 0.101 0.000 2.423 236 S HA -0.304 4.172 4.470 0.010 0.000 0.238 236 S C 1.885 176.618 174.600 0.221 0.000 1.028 236 S CA 1.524 59.862 58.200 0.231 0.000 1.000 236 S CB -0.793 62.631 63.200 0.373 0.000 0.797 236 S HN 0.686 nan 8.310 nan 0.000 0.487 237 E N 1.001 121.282 120.200 0.136 0.000 2.268 237 E HA -0.032 4.324 4.350 0.010 0.000 0.195 237 E C 1.581 178.252 176.600 0.118 0.000 0.995 237 E CA 0.705 57.179 56.400 0.122 0.000 0.836 237 E CB 0.064 29.814 29.700 0.084 0.000 0.763 237 E HN 0.565 nan 8.360 nan 0.000 0.491 238 K N -0.135 120.316 120.400 0.084 0.000 2.373 238 K HA 0.145 4.471 4.320 0.010 0.000 0.200 238 K C 0.031 176.737 176.600 0.176 0.000 1.054 238 K CA -0.106 56.246 56.287 0.108 0.000 1.065 238 K CB 1.483 34.011 32.500 0.048 0.000 0.886 238 K HN -0.097 nan 8.250 nan 0.000 0.546 239 V N 2.679 122.682 119.914 0.149 0.000 2.715 239 V HA 0.060 4.186 4.120 0.010 0.000 0.299 239 V C 0.530 176.759 176.094 0.226 0.000 1.054 239 V CA 0.158 62.570 62.300 0.187 0.000 1.077 239 V CB 1.157 33.037 31.823 0.095 0.000 0.972 239 V HN 0.365 nan 8.190 nan 0.000 0.484 240 T N 0.501 115.176 114.554 0.202 0.000 2.883 240 T HA 0.636 4.992 4.350 0.010 0.000 0.296 240 T C -0.543 174.259 174.700 0.170 0.000 1.117 240 T CA -0.774 61.448 62.100 0.205 0.000 1.006 240 T CB 1.979 70.949 68.868 0.171 0.000 1.191 240 T HN 0.560 nan 8.240 nan 0.000 0.508 241 T N 0.797 115.471 114.554 0.199 0.000 2.895 241 T HA 0.461 4.817 4.350 0.010 0.000 0.283 241 T C 0.999 175.786 174.700 0.146 0.000 1.014 241 T CA -1.006 61.201 62.100 0.179 0.000 1.037 241 T CB 2.315 71.381 68.868 0.330 0.000 1.006 241 T HN 0.782 nan 8.240 nan 0.000 0.468 242 K N 1.027 121.491 120.400 0.106 0.000 2.103 242 K HA 0.036 4.362 4.320 0.010 0.000 0.204 242 K C 0.179 176.838 176.600 0.098 0.000 1.052 242 K CA 0.845 57.184 56.287 0.088 0.000 0.945 242 K CB 0.210 32.745 32.500 0.060 0.000 0.722 242 K HN 0.520 nan 8.250 nan 0.000 0.443 243 N N 1.001 119.776 118.700 0.125 0.000 2.262 243 N HA 0.093 4.839 4.740 0.010 0.000 0.295 243 N C -1.583 174.053 175.510 0.209 0.000 1.161 243 N CA -0.685 52.442 53.050 0.129 0.000 0.767 243 N CB 1.786 40.334 38.487 0.102 0.000 1.499 243 N HN 0.056 nan 8.380 nan 0.000 0.476 244 K N 0.134 120.621 120.400 0.146 0.000 2.355 244 K HA 0.435 4.761 4.320 0.010 0.000 0.270 244 K C -0.675 176.043 176.600 0.196 0.000 1.003 244 K CA -0.048 56.301 56.287 0.102 0.000 0.957 244 K CB 0.113 32.624 32.500 0.017 0.000 0.939 244 K HN 0.502 nan 8.250 nan 0.000 0.482 245 F N -1.889 118.064 119.950 0.004 0.000 2.645 245 F HA 0.498 5.030 4.527 0.008 0.000 0.310 245 F C -0.984 174.799 175.800 -0.028 0.000 1.102 245 F CA -1.536 56.452 58.000 -0.021 0.000 0.952 245 F CB 1.285 40.262 39.000 -0.038 0.000 1.326 245 F HN 0.166 nan 8.300 nan 0.000 0.456 246 K N 2.281 122.734 120.400 0.089 0.000 2.276 246 K HA 0.021 4.347 4.320 0.010 0.000 0.283 246 K C -0.235 176.408 176.600 0.071 0.000 1.044 246 K CA -0.316 55.965 56.287 -0.009 0.000 0.944 246 K CB 0.994 33.493 32.500 -0.001 0.000 1.012 246 K HN 0.826 nan 8.250 nan 0.000 0.472 247 W N 6.209 127.374 121.300 -0.226 0.000 2.480 247 W HA -0.068 4.597 4.660 0.009 0.000 0.337 247 W C -1.915 174.497 176.519 -0.179 0.000 1.201 247 W CA -0.397 56.829 57.345 -0.199 0.000 1.309 247 W CB 0.223 29.430 29.460 -0.422 0.000 1.168 247 W HN 0.398 nan 8.180 nan 0.000 0.566 248 P HA 0.054 nan 4.420 nan 0.000 0.274 248 P C -0.796 176.363 177.300 -0.236 0.000 1.237 248 P CA -0.343 62.469 63.100 -0.481 0.000 0.793 248 P CB 0.859 31.992 31.700 -0.946 0.000 0.977 249 L N 2.176 123.324 121.223 -0.125 0.000 2.342 249 L HA 0.139 4.485 4.340 0.010 0.000 0.285 249 L C 0.203 177.077 176.870 0.007 0.000 1.095 249 L CA 0.030 54.858 54.840 -0.020 0.000 0.843 249 L CB -0.015 42.033 42.059 -0.019 0.000 1.201 249 L HN 0.103 nan 8.230 nan 0.000 0.445 250 V N 3.325 123.284 119.914 0.075 0.000 2.539 250 V HA 0.881 5.007 4.120 0.010 0.000 0.292 250 V C 0.901 177.046 176.094 0.086 0.000 1.045 250 V CA 0.040 62.375 62.300 0.059 0.000 0.945 250 V CB 0.705 32.483 31.823 -0.076 0.000 0.993 250 V HN 0.977 nan 8.190 nan 0.000 0.464 251 G N 4.372 113.208 108.800 0.060 0.000 2.562 251 G HA2 -0.224 3.742 3.960 0.010 0.000 0.250 251 G HA3 -0.224 3.742 3.960 0.010 0.000 0.250 251 G C 0.379 175.309 174.900 0.051 0.000 1.269 251 G CA 0.593 45.732 45.100 0.066 0.000 0.919 251 G HN 0.708 nan 8.290 nan 0.000 0.574 252 E N -0.356 119.872 120.200 0.047 0.000 2.216 252 E HA 0.137 4.493 4.350 0.010 0.000 0.192 252 E C 1.076 177.678 176.600 0.005 0.000 0.973 252 E CA 0.583 56.996 56.400 0.023 0.000 0.851 252 E CB -0.024 29.689 29.700 0.022 0.000 0.804 252 E HN 0.493 nan 8.360 nan 0.000 0.477 253 T N 3.448 118.018 114.554 0.028 0.000 2.718 253 T HA -0.108 4.248 4.350 0.010 0.000 0.265 253 T C -0.048 174.622 174.700 -0.051 0.000 1.014 253 T CA 0.711 62.818 62.100 0.013 0.000 1.172 253 T CB -0.155 68.764 68.868 0.086 0.000 1.007 253 T HN 0.214 nan 8.240 nan 0.000 0.500 254 E N 3.966 124.056 120.200 -0.183 0.000 2.055 254 E HA 0.513 4.869 4.350 0.010 0.000 0.274 254 E C -0.429 176.040 176.600 -0.219 0.000 0.949 254 E CA -0.948 55.331 56.400 -0.202 0.000 0.775 254 E CB 0.433 29.971 29.700 -0.270 0.000 1.097 254 E HN 0.574 nan 8.360 nan 0.000 0.404 255 L N 0.038 121.205 121.223 -0.092 0.000 2.370 255 L HA 0.711 5.057 4.340 0.010 0.000 0.266 255 L C -0.407 176.423 176.870 -0.067 0.000 1.002 255 L CA -1.080 53.722 54.840 -0.064 0.000 0.818 255 L CB 2.259 44.326 42.059 0.012 0.000 1.325 255 L HN 0.199 nan 8.230 nan 0.000 0.418 256 S N 2.948 118.599 115.700 -0.082 0.000 2.438 256 S HA 0.793 5.269 4.470 0.010 0.000 0.316 256 S C -0.446 174.055 174.600 -0.165 0.000 1.084 256 S CA -0.335 57.808 58.200 -0.095 0.000 1.107 256 S CB 0.383 63.542 63.200 -0.069 0.000 0.981 256 S HN 0.492 nan 8.310 nan 0.000 0.466 257 I N 2.503 122.944 120.570 -0.214 0.000 2.656 257 I HA 0.391 4.567 4.170 0.010 0.000 0.292 257 I C -0.868 175.063 176.117 -0.309 0.000 1.144 257 I CA -0.690 60.366 61.300 -0.406 0.000 1.038 257 I CB 2.476 40.015 38.000 -0.768 0.000 1.244 257 I HN 0.375 nan 8.210 nan 0.000 0.420 258 E N 5.909 125.934 120.200 -0.292 0.000 2.182 258 E HA 0.452 4.808 4.350 0.010 0.000 0.258 258 E C -1.267 175.175 176.600 -0.263 0.000 0.879 258 E CA -0.504 55.757 56.400 -0.232 0.000 0.754 258 E CB 1.017 30.639 29.700 -0.129 0.000 1.162 258 E HN 0.288 nan 8.360 nan 0.000 0.419 259 I N 3.386 123.686 120.570 -0.450 0.000 2.371 259 I HA 0.394 4.570 4.170 0.010 0.000 0.290 259 I C 0.380 176.344 176.117 -0.254 0.000 1.028 259 I CA -0.505 60.547 61.300 -0.413 0.000 1.345 259 I CB 0.575 38.107 38.000 -0.780 0.000 1.407 259 I HN 0.607 nan 8.210 nan 0.000 0.501 260 A N 5.656 128.429 122.820 -0.078 0.000 2.304 260 A HA 0.776 5.102 4.320 0.010 0.000 0.301 260 A C 0.456 178.076 177.584 0.060 0.000 1.132 260 A CA -0.422 51.611 52.037 -0.007 0.000 0.819 260 A CB 0.718 19.725 19.000 0.012 0.000 1.094 260 A HN 0.840 nan 8.150 nan 0.000 0.492 261 A N 1.684 124.549 122.820 0.075 0.000 2.364 261 A HA 0.374 4.700 4.320 0.010 0.000 0.258 261 A C 0.716 178.359 177.584 0.098 0.000 1.131 261 A CA 0.064 52.163 52.037 0.104 0.000 0.800 261 A CB -0.332 18.722 19.000 0.090 0.000 1.086 261 A HN 1.250 nan 8.150 nan 0.000 0.508 262 N N -0.175 118.587 118.700 0.103 0.000 2.702 262 N HA -0.170 4.576 4.740 0.010 0.000 0.261 262 N C -0.341 175.225 175.510 0.093 0.000 0.965 262 N CA 1.699 54.806 53.050 0.094 0.000 0.795 262 N CB -1.007 37.524 38.487 0.073 0.000 0.909 262 N HN 0.687 nan 8.380 nan 0.000 0.546 263 Q N -0.622 119.248 119.800 0.116 0.000 2.313 263 Q HA 0.179 4.525 4.340 0.010 0.000 0.255 263 Q C -0.977 175.117 176.000 0.156 0.000 0.944 263 Q CA -0.315 55.555 55.803 0.112 0.000 0.881 263 Q CB 1.689 30.477 28.738 0.083 0.000 1.375 263 Q HN 0.224 nan 8.270 nan 0.000 0.422 264 S N 2.897 118.688 115.700 0.151 0.000 2.715 264 S HA -0.123 4.353 4.470 0.010 0.000 0.318 264 S C 0.885 175.635 174.600 0.251 0.000 1.242 264 S CA 0.337 58.653 58.200 0.193 0.000 1.044 264 S CB 0.215 63.500 63.200 0.142 0.000 0.760 264 S HN 0.759 nan 8.310 nan 0.000 0.501 265 W N 4.717 126.084 121.300 0.112 0.000 2.335 265 W HA -0.228 4.437 4.660 0.008 0.000 0.311 265 W C 2.010 178.613 176.519 0.140 0.000 1.213 265 W CA 1.400 58.829 57.345 0.140 0.000 1.274 265 W CB -0.740 28.818 29.460 0.163 0.000 1.148 265 W HN 0.904 nan 8.180 nan 0.000 0.498 266 A N 0.266 123.254 122.820 0.279 0.000 2.125 266 A HA -0.194 4.132 4.320 0.010 0.000 0.219 266 A C 1.953 179.558 177.584 0.036 0.000 1.156 266 A CA 2.025 54.147 52.037 0.142 0.000 0.671 266 A CB -1.034 18.067 19.000 0.168 0.000 0.794 266 A HN 0.365 nan 8.150 nan 0.000 0.459 267 S N -1.090 114.635 115.700 0.042 0.000 2.562 267 S HA 0.043 4.519 4.470 0.010 0.000 0.221 267 S C 0.667 175.235 174.600 -0.053 0.000 0.975 267 S CA 0.097 58.298 58.200 0.002 0.000 0.918 267 S CB -0.141 63.077 63.200 0.030 0.000 0.772 267 S HN 0.616 nan 8.310 nan 0.000 0.531 268 Q N 1.627 121.370 119.800 -0.096 0.000 2.644 268 Q HA 0.400 4.746 4.340 0.010 0.000 0.245 268 Q C -0.827 175.012 176.000 -0.267 0.000 1.064 268 Q CA -0.402 55.320 55.803 -0.136 0.000 0.860 268 Q CB 0.716 29.409 28.738 -0.076 0.000 1.145 268 Q HN 0.312 nan 8.270 nan 0.000 0.515 269 N N 1.304 119.802 118.700 -0.337 0.000 2.279 269 N HA 0.128 4.874 4.740 0.010 0.000 0.226 269 N C 0.719 175.668 175.510 -0.935 0.000 1.126 269 N CA 0.727 53.478 53.050 -0.499 0.000 0.846 269 N CB 1.128 39.425 38.487 -0.316 0.000 1.050 269 N HN 0.712 nan 8.380 nan 0.000 0.502 270 G N 0.211 108.394 108.800 -1.028 0.000 2.509 270 G HA2 -0.003 3.963 3.960 0.010 0.000 0.259 270 G HA3 -0.003 3.963 3.960 0.010 0.000 0.259 270 G C 0.278 174.649 174.900 -0.882 0.000 1.169 270 G CA 0.137 44.309 45.100 -1.546 0.000 0.953 270 G HN 0.868 nan 8.290 nan 0.000 0.563 271 G N -2.045 106.159 108.800 -0.993 0.000 2.217 271 G HA2 0.488 4.454 3.960 0.010 0.000 0.126 271 G HA3 0.488 4.454 3.960 0.010 0.000 0.126 271 G C -0.102 174.623 174.900 -0.290 0.000 1.293 271 G CA 1.086 45.898 45.100 -0.479 0.000 1.219 271 G HN 2.296 nan 8.290 nan 0.000 0.477 272 S N 0.350 115.970 115.700 -0.133 0.000 2.532 272 S HA 0.759 5.235 4.470 0.010 0.000 0.299 272 S C -0.493 174.110 174.600 0.005 0.000 1.105 272 S CA 0.672 58.843 58.200 -0.048 0.000 1.018 272 S CB 1.279 64.439 63.200 -0.067 0.000 1.021 272 S HN 1.768 nan 8.310 nan 0.000 0.483 273 T N 1.298 115.877 114.554 0.043 0.000 3.066 273 T HA 0.400 4.756 4.350 0.010 0.000 0.318 273 T C -0.278 174.439 174.700 0.028 0.000 0.979 273 T CA -0.638 61.492 62.100 0.049 0.000 1.025 273 T CB 0.747 69.674 68.868 0.098 0.000 1.002 273 T HN 0.416 nan 8.240 nan 0.000 0.453 274 T N 4.619 119.181 114.554 0.013 0.000 2.905 274 T HA 0.390 4.746 4.350 0.010 0.000 0.299 274 T C 0.738 175.447 174.700 0.015 0.000 1.024 274 T CA 0.360 62.464 62.100 0.008 0.000 1.151 274 T CB 0.043 68.915 68.868 0.006 0.000 0.987 274 T HN 0.992 nan 8.240 nan 0.000 0.535 275 T N 0.130 114.695 114.554 0.019 0.000 2.906 275 T HA 0.664 5.020 4.350 0.010 0.000 0.295 275 T C -0.242 174.483 174.700 0.042 0.000 1.061 275 T CA -0.962 61.155 62.100 0.029 0.000 1.000 275 T CB 1.968 70.856 68.868 0.034 0.000 1.103 275 T HN 0.399 nan 8.240 nan 0.000 0.486 276 S N 0.272 116.001 115.700 0.048 0.000 2.651 276 S HA 0.576 5.052 4.470 0.010 0.000 0.291 276 S C 0.469 175.121 174.600 0.086 0.000 1.141 276 S CA -1.023 57.213 58.200 0.060 0.000 1.027 276 S CB 0.355 63.582 63.200 0.046 0.000 1.043 276 S HN 0.684 nan 8.310 nan 0.000 0.530 277 L N 2.609 123.893 121.223 0.102 0.000 2.818 277 L HA 0.242 4.588 4.340 0.010 0.000 0.243 277 L C 0.481 177.409 176.870 0.096 0.000 1.185 277 L CA -0.297 54.620 54.840 0.129 0.000 0.988 277 L CB 0.009 42.163 42.059 0.158 0.000 1.292 277 L HN 0.593 nan 8.230 nan 0.000 0.519 278 S N 0.589 116.332 115.700 0.073 0.000 2.544 278 S HA 0.242 4.718 4.470 0.010 0.000 0.290 278 S C -0.252 174.382 174.600 0.057 0.000 1.276 278 S CA -0.192 58.043 58.200 0.057 0.000 1.075 278 S CB 1.241 64.468 63.200 0.045 0.000 0.849 278 S HN 0.394 nan 8.310 nan 0.000 0.494 279 Q N 1.111 120.944 119.800 0.053 0.000 2.391 279 Q HA 0.630 4.976 4.340 0.010 0.000 0.279 279 Q C -1.578 174.448 176.000 0.044 0.000 1.028 279 Q CA -0.333 55.501 55.803 0.052 0.000 0.836 279 Q CB 2.308 31.084 28.738 0.062 0.000 1.414 279 Q HN 0.742 nan 8.270 nan 0.000 0.397 280 S N 1.110 116.834 115.700 0.041 0.000 2.536 280 S HA 0.806 5.282 4.470 0.010 0.000 0.271 280 S C -2.072 172.550 174.600 0.037 0.000 1.134 280 S CA -0.534 57.688 58.200 0.038 0.000 0.897 280 S CB 1.968 65.188 63.200 0.033 0.000 1.094 280 S HN 0.428 nan 8.310 nan 0.000 0.473 281 V N 4.497 124.435 119.914 0.040 0.000 2.851 281 V HA 0.620 4.746 4.120 0.010 0.000 0.307 281 V C -0.938 175.184 176.094 0.047 0.000 1.129 281 V CA -0.747 61.576 62.300 0.039 0.000 0.932 281 V CB 2.004 33.848 31.823 0.036 0.000 1.024 281 V HN 0.889 nan 8.190 nan 0.000 0.426 282 R N 6.859 127.385 120.500 0.043 0.000 3.070 282 R HA 0.454 4.800 4.340 0.010 0.000 0.252 282 R C -2.361 173.972 176.300 0.055 0.000 1.370 282 R CA -1.389 54.741 56.100 0.051 0.000 1.482 282 R CB 0.669 30.990 30.300 0.035 0.000 1.220 282 R HN 0.642 nan 8.270 nan 0.000 0.622 283 P HA 0.170 nan 4.420 nan 0.000 0.274 283 P C -0.922 176.416 177.300 0.064 0.000 1.256 283 P CA -0.203 62.931 63.100 0.056 0.000 0.795 283 P CB 1.136 32.869 31.700 0.055 0.000 1.038 284 T N 0.371 114.957 114.554 0.054 0.000 2.864 284 T HA 0.356 4.712 4.350 0.010 0.000 0.310 284 T C -0.386 174.344 174.700 0.050 0.000 1.040 284 T CA -0.399 61.733 62.100 0.054 0.000 0.977 284 T CB 0.434 69.328 68.868 0.044 0.000 0.976 284 T HN 0.088 nan 8.240 nan 0.000 0.459 285 V N 6.673 126.617 119.914 0.051 0.000 2.370 285 V HA 0.353 4.479 4.120 0.010 0.000 0.279 285 V C -2.163 173.952 176.094 0.034 0.000 1.029 285 V CA -2.387 59.939 62.300 0.043 0.000 0.870 285 V CB 1.172 33.018 31.823 0.038 0.000 0.984 285 V HN 0.611 nan 8.190 nan 0.000 0.451 286 P HA 0.085 nan 4.420 nan 0.000 0.268 286 P C -0.014 177.295 177.300 0.014 0.000 1.208 286 P CA 0.050 63.163 63.100 0.022 0.000 0.777 286 P CB 0.407 32.120 31.700 0.021 0.000 0.875 287 A N 3.483 126.309 122.820 0.011 0.000 2.600 287 A HA -0.096 4.230 4.320 0.010 0.000 0.253 287 A C 0.764 178.346 177.584 -0.004 0.000 0.997 287 A CA 0.608 52.647 52.037 0.003 0.000 0.820 287 A CB -1.163 17.839 19.000 0.003 0.000 0.888 287 A HN 0.658 nan 8.150 nan 0.000 0.508 288 R N 0.404 120.898 120.500 -0.011 0.000 3.084 288 R HA -0.131 4.215 4.340 0.010 0.000 0.258 288 R C -0.525 175.762 176.300 -0.022 0.000 0.914 288 R CA 1.167 57.255 56.100 -0.020 0.000 0.646 288 R CB -1.915 28.373 30.300 -0.020 0.000 1.330 288 R HN 1.366 nan 8.270 nan 0.000 0.465 289 S N 0.168 115.857 115.700 -0.019 0.000 2.615 289 S HA 0.595 5.071 4.470 0.010 0.000 0.268 289 S C -1.496 173.106 174.600 0.003 0.000 1.146 289 S CA -0.925 57.267 58.200 -0.013 0.000 0.818 289 S CB 1.758 64.963 63.200 0.009 0.000 1.111 289 S HN 0.471 nan 8.310 nan 0.000 0.465 290 K N 0.291 120.706 120.400 0.026 0.000 2.426 290 K HA 0.818 5.144 4.320 0.010 0.000 0.251 290 K C -1.109 175.626 176.600 0.225 0.000 0.941 290 K CA -0.965 55.384 56.287 0.103 0.000 0.808 290 K CB 1.437 33.940 32.500 0.006 0.000 1.265 290 K HN 0.694 nan 8.250 nan 0.000 0.432 291 I N -1.361 119.373 120.570 0.274 0.000 2.525 291 I HA 0.500 4.676 4.170 0.010 0.000 0.301 291 I C -2.523 173.768 176.117 0.290 0.000 0.992 291 I CA -3.044 58.402 61.300 0.243 0.000 1.162 291 I CB 1.569 39.638 38.000 0.113 0.000 1.332 291 I HN 0.422 nan 8.210 nan 0.000 0.458 292 P HA 0.205 nan 4.420 nan 0.000 0.276 292 P C -0.636 176.500 177.300 -0.274 0.000 1.230 292 P CA -0.109 62.709 63.100 -0.470 0.000 0.776 292 P CB 1.490 32.900 31.700 -0.483 0.000 0.888 293 V N 3.751 123.463 119.914 -0.336 0.000 2.769 293 V HA 0.630 4.756 4.120 0.010 0.000 0.312 293 V C 0.072 176.045 176.094 -0.201 0.000 1.061 293 V CA -0.501 61.687 62.300 -0.186 0.000 0.931 293 V CB 2.078 33.835 31.823 -0.111 0.000 1.010 293 V HN 0.591 nan 8.190 nan 0.000 0.433 294 K N 3.363 123.683 120.400 -0.133 0.000 2.561 294 K HA 0.680 5.006 4.320 0.010 0.000 0.254 294 K C -2.322 174.226 176.600 -0.086 0.000 0.942 294 K CA -0.554 55.657 56.287 -0.127 0.000 0.818 294 K CB 2.022 34.444 32.500 -0.131 0.000 1.306 294 K HN 0.615 nan 8.250 nan 0.000 0.435 295 I N 3.138 123.648 120.570 -0.100 0.000 2.466 295 I HA 0.275 4.451 4.170 0.010 0.000 0.289 295 I C -0.640 175.392 176.117 -0.141 0.000 1.026 295 I CA -0.548 60.700 61.300 -0.086 0.000 1.078 295 I CB 2.172 40.120 38.000 -0.088 0.000 1.249 295 I HN 0.564 nan 8.210 nan 0.000 0.429 296 E N 6.485 126.609 120.200 -0.126 0.000 2.204 296 E HA 0.626 4.982 4.350 0.010 0.000 0.276 296 E C -1.188 175.175 176.600 -0.395 0.000 0.974 296 E CA -0.788 55.431 56.400 -0.302 0.000 0.815 296 E CB 2.295 31.800 29.700 -0.325 0.000 1.119 296 E HN 0.391 nan 8.360 nan 0.000 0.393 297 L N 3.303 124.160 121.223 -0.611 0.000 2.333 297 L HA 0.490 4.836 4.340 0.010 0.000 0.280 297 L C -1.059 175.449 176.870 -0.604 0.000 1.004 297 L CA -0.788 53.721 54.840 -0.551 0.000 0.820 297 L CB 0.557 42.147 42.059 -0.781 0.000 1.247 297 L HN 0.543 nan 8.230 nan 0.000 0.416 298 Y N 1.623 121.750 120.300 -0.288 0.000 2.598 298 Y HA 0.552 5.108 4.550 0.010 0.000 0.340 298 Y C -0.179 175.547 175.900 -0.291 0.000 1.038 298 Y CA -0.987 56.880 58.100 -0.388 0.000 1.100 298 Y CB 2.051 40.039 38.460 -0.787 0.000 1.281 298 Y HN 0.418 nan 8.280 nan 0.000 0.488 299 K N 0.788 121.198 120.400 0.016 0.000 2.375 299 K HA 0.995 5.321 4.320 0.010 0.000 0.249 299 K C -1.672 174.990 176.600 0.104 0.000 0.942 299 K CA -1.030 55.279 56.287 0.036 0.000 0.806 299 K CB 2.598 35.121 32.500 0.039 0.000 1.227 299 K HN 0.685 nan 8.250 nan 0.000 0.430 300 A N 1.838 124.763 122.820 0.176 0.000 2.539 300 A HA 0.660 4.986 4.320 0.010 0.000 0.296 300 A C -1.933 175.730 177.584 0.132 0.000 1.073 300 A CA -0.752 51.397 52.037 0.186 0.000 0.700 300 A CB 1.513 20.689 19.000 0.292 0.000 1.296 300 A HN 0.958 nan 8.150 nan 0.000 0.405 301 D N -0.612 119.848 120.400 0.100 0.000 2.661 301 D HA 0.670 5.316 4.640 0.010 0.000 0.228 301 D C -0.952 175.395 176.300 0.078 0.000 1.183 301 D CA -0.310 53.728 54.000 0.064 0.000 0.844 301 D CB 1.581 42.394 40.800 0.022 0.000 1.555 301 D HN 0.602 nan 8.370 nan 0.000 0.453 302 I N 0.384 120.992 120.570 0.063 0.000 2.769 302 I HA 0.702 4.878 4.170 0.010 0.000 0.298 302 I C -1.534 174.593 176.117 0.016 0.000 1.128 302 I CA -0.214 61.160 61.300 0.123 0.000 1.031 302 I CB 1.901 40.057 38.000 0.260 0.000 1.235 302 I HN 0.767 nan 8.210 nan 0.000 0.423 303 S N 5.076 120.821 115.700 0.075 0.000 2.556 303 S HA 0.889 5.365 4.470 0.010 0.000 0.271 303 S C -1.332 173.371 174.600 0.173 0.000 1.135 303 S CA -0.630 57.547 58.200 -0.039 0.000 0.858 303 S CB 1.929 65.087 63.200 -0.070 0.000 1.114 303 S HN 0.924 nan 8.310 nan 0.000 0.468 304 Y N -3.496 116.979 120.300 0.291 0.000 2.717 304 Y HA 0.669 5.225 4.550 0.010 0.000 0.345 304 Y C -3.702 172.412 175.900 0.356 0.000 1.187 304 Y CA -2.214 56.055 58.100 0.281 0.000 1.128 304 Y CB -0.157 38.450 38.460 0.246 0.000 1.360 304 Y HN 0.495 nan 8.280 nan 0.000 0.467 305 P HA 0.210 nan 4.420 nan 0.000 0.276 305 P C -1.220 176.402 177.300 0.537 0.000 1.243 305 P CA 0.370 63.698 63.100 0.380 0.000 0.768 305 P CB 0.008 31.826 31.700 0.197 0.000 0.856 306 Y N 0.322 120.952 120.300 0.550 0.000 2.567 306 Y HA 0.785 5.341 4.550 0.011 0.000 0.333 306 Y C -0.455 175.608 175.900 0.272 0.000 1.106 306 Y CA -1.550 56.842 58.100 0.486 0.000 1.157 306 Y CB 1.720 40.724 38.460 0.907 0.000 1.277 306 Y HN 0.350 nan 8.280 nan 0.000 0.490 307 E N 2.326 122.641 120.200 0.191 0.000 2.307 307 E HA 0.408 4.764 4.350 0.010 0.000 0.280 307 E C -2.339 174.234 176.600 -0.046 0.000 0.900 307 E CA -0.484 55.970 56.400 0.091 0.000 0.790 307 E CB 1.333 30.998 29.700 -0.058 0.000 1.261 307 E HN 0.653 nan 8.360 nan 0.000 0.405 308 F N 1.960 122.025 119.950 0.192 0.000 2.556 308 F HA 0.540 5.073 4.527 0.011 0.000 0.327 308 F C 0.254 176.034 175.800 -0.034 0.000 1.059 308 F CA -0.827 57.197 58.000 0.039 0.000 0.953 308 F CB 1.578 40.543 39.000 -0.059 0.000 1.227 308 F HN 0.094 nan 8.300 nan 0.000 0.478 309 K N 1.409 121.902 120.400 0.157 0.000 2.207 309 K HA 0.780 5.106 4.320 0.010 0.000 0.255 309 K C -1.044 175.578 176.600 0.037 0.000 0.941 309 K CA -0.726 55.602 56.287 0.069 0.000 0.825 309 K CB 2.017 34.539 32.500 0.037 0.000 1.119 309 K HN 0.658 nan 8.250 nan 0.000 0.430 310 A N 2.688 125.531 122.820 0.038 0.000 2.318 310 A HA 0.361 4.687 4.320 0.010 0.000 0.324 310 A C -0.678 176.963 177.584 0.094 0.000 1.170 310 A CA -0.756 51.310 52.037 0.047 0.000 0.810 310 A CB 0.524 19.569 19.000 0.074 0.000 1.198 310 A HN 0.595 nan 8.150 nan 0.000 0.484 311 D N 1.811 122.256 120.400 0.074 0.000 2.351 311 D HA 0.299 4.945 4.640 0.010 0.000 0.251 311 D C -0.114 176.242 176.300 0.094 0.000 1.137 311 D CA 0.295 54.337 54.000 0.070 0.000 0.879 311 D CB 1.589 42.407 40.800 0.030 0.000 1.181 311 D HN 0.179 nan 8.370 nan 0.000 0.448 312 V N 2.388 122.373 119.914 0.118 0.000 2.461 312 V HA 0.269 4.395 4.120 0.010 0.000 0.275 312 V C 0.656 176.784 176.094 0.058 0.000 1.047 312 V CA -0.295 62.068 62.300 0.105 0.000 0.955 312 V CB 1.184 33.162 31.823 0.259 0.000 0.988 312 V HN 0.641 nan 8.190 nan 0.000 0.471 313 S N 5.112 120.780 115.700 -0.053 0.000 2.600 313 S HA 0.951 5.427 4.470 0.010 0.000 0.300 313 S C -1.089 173.414 174.600 -0.161 0.000 1.087 313 S CA -0.642 57.461 58.200 -0.162 0.000 0.965 313 S CB 2.214 65.324 63.200 -0.151 0.000 1.089 313 S HN 0.872 nan 8.310 nan 0.000 0.496 314 Y N -1.652 118.482 120.300 -0.276 0.000 2.677 314 Y HA 0.689 5.246 4.550 0.011 0.000 0.334 314 Y C -1.761 174.005 175.900 -0.224 0.000 1.196 314 Y CA -1.289 56.547 58.100 -0.440 0.000 1.059 314 Y CB 0.137 38.038 38.460 -0.932 0.000 1.315 314 Y HN 0.460 nan 8.280 nan 0.000 0.455 315 D N 1.567 121.954 120.400 -0.023 0.000 2.177 315 D HA 0.431 5.077 4.640 0.010 0.000 0.247 315 D C -1.373 175.020 176.300 0.154 0.000 1.063 315 D CA -0.129 53.883 54.000 0.018 0.000 0.867 315 D CB 2.131 42.932 40.800 0.002 0.000 1.168 315 D HN 0.526 nan 8.370 nan 0.000 0.445 316 L N 2.370 123.702 121.223 0.181 0.000 2.316 316 L HA 0.347 4.693 4.340 0.010 0.000 0.280 316 L C -0.545 176.431 176.870 0.177 0.000 1.006 316 L CA -0.245 54.745 54.840 0.250 0.000 0.836 316 L CB 1.290 43.536 42.059 0.313 0.000 1.221 316 L HN 0.205 nan 8.230 nan 0.000 0.418 317 T N 6.141 120.765 114.554 0.117 0.000 2.758 317 T HA 0.533 4.889 4.350 0.010 0.000 0.285 317 T C -0.110 174.617 174.700 0.046 0.000 0.981 317 T CA -0.335 61.804 62.100 0.065 0.000 0.965 317 T CB 0.585 69.474 68.868 0.034 0.000 0.927 317 T HN 0.330 nan 8.240 nan 0.000 0.448 318 L N 3.186 124.431 121.223 0.035 0.000 2.264 318 L HA 0.540 4.886 4.340 0.010 0.000 0.289 318 L C 0.164 177.003 176.870 -0.051 0.000 1.044 318 L CA -0.572 54.157 54.840 -0.186 0.000 0.807 318 L CB 0.895 42.630 42.059 -0.540 0.000 1.192 318 L HN 0.560 nan 8.230 nan 0.000 0.425 319 S N 2.000 117.685 115.700 -0.025 0.000 2.605 319 S HA 0.910 5.386 4.470 0.010 0.000 0.308 319 S C 0.143 174.896 174.600 0.255 0.000 1.113 319 S CA -0.630 57.685 58.200 0.193 0.000 1.049 319 S CB 2.079 65.352 63.200 0.122 0.000 1.001 319 S HN 0.949 nan 8.310 nan 0.000 0.480 320 G N 1.679 110.769 108.800 0.483 0.000 2.321 320 G HA2 0.494 4.460 3.960 0.010 0.000 0.296 320 G HA3 0.494 4.460 3.960 0.010 0.000 0.296 320 G C -1.630 173.542 174.900 0.454 0.000 1.287 320 G CA -0.905 44.464 45.100 0.447 0.000 0.846 320 G HN 0.660 nan 8.290 nan 0.000 0.508 321 F N -0.342 119.766 119.950 0.264 0.000 2.432 321 F HA 0.859 5.392 4.527 0.010 0.000 0.329 321 F C -0.224 175.582 175.800 0.010 0.000 1.076 321 F CA -1.564 56.527 58.000 0.152 0.000 1.018 321 F CB 1.153 40.244 39.000 0.152 0.000 1.201 321 F HN 0.352 nan 8.300 nan 0.000 0.489 322 L N 4.186 125.445 121.223 0.061 0.000 2.305 322 L HA 0.450 4.796 4.340 0.010 0.000 0.281 322 L C 0.402 177.293 176.870 0.035 0.000 1.085 322 L CA -0.758 53.967 54.840 -0.191 0.000 0.813 322 L CB 0.905 42.733 42.059 -0.384 0.000 1.157 322 L HN 0.714 nan 8.230 nan 0.000 0.436 323 R N 1.677 122.140 120.500 -0.061 0.000 2.679 323 R HA -0.018 4.329 4.340 0.010 0.000 0.268 323 R C -0.594 175.792 176.300 0.143 0.000 1.044 323 R CA -0.308 55.852 56.100 0.100 0.000 1.105 323 R CB 0.513 30.812 30.300 -0.002 0.000 0.989 323 R HN 0.544 nan 8.270 nan 0.000 0.447 324 W N 2.370 123.723 121.300 0.089 0.000 2.266 324 W HA 0.275 4.941 4.660 0.010 0.000 0.317 324 W C 0.553 177.081 176.519 0.015 0.000 1.310 324 W CA 0.754 58.119 57.345 0.033 0.000 1.207 324 W CB 0.686 30.159 29.460 0.022 0.000 1.199 324 W HN 0.838 nan 8.180 nan 0.000 0.544 325 G N 3.936 112.139 108.800 -0.994 0.000 2.326 325 G HA2 0.216 4.182 3.960 0.010 0.000 0.286 325 G HA3 0.216 4.182 3.960 0.010 0.000 0.286 325 G C 0.196 174.909 174.900 -0.312 0.000 1.096 325 G CA 0.056 44.568 45.100 -0.979 0.000 1.003 325 G HN 1.978 nan 8.290 nan 0.000 0.503 326 G N -0.777 107.924 108.800 -0.164 0.000 2.927 326 G HA2 0.518 4.484 3.960 0.010 0.000 0.234 326 G HA3 0.518 4.484 3.960 0.010 0.000 0.234 326 G C -0.571 174.372 174.900 0.073 0.000 3.444 326 G CA 0.273 45.450 45.100 0.129 0.000 0.715 326 G HN 1.872 nan 8.290 nan 0.000 0.422 327 N N -1.153 117.374 118.700 -0.288 0.000 2.774 327 N HA 0.802 5.548 4.740 0.010 0.000 0.264 327 N C 0.721 175.528 175.510 -1.172 0.000 1.415 327 N CA -0.189 52.572 53.050 -0.482 0.000 0.815 327 N CB 1.373 39.673 38.487 -0.310 0.000 1.514 327 N HN 0.516 nan 8.380 nan 0.000 0.523 328 A N -1.259 121.181 122.820 -0.634 0.000 2.390 328 A HA 0.140 4.466 4.320 0.010 0.000 0.232 328 A C -0.209 177.255 177.584 -0.200 0.000 1.233 328 A CA -0.608 51.126 52.037 -0.506 0.000 0.907 328 A CB -0.478 18.476 19.000 -0.077 0.000 0.967 328 A HN 0.645 nan 8.150 nan 0.000 0.512 329 W N 1.484 122.527 121.300 -0.429 0.000 2.257 329 W HA 0.014 4.680 4.660 0.010 0.000 0.337 329 W C 1.238 177.250 176.519 -0.845 0.000 1.321 329 W CA 0.444 57.365 57.345 -0.706 0.000 1.267 329 W CB 0.299 29.129 29.460 -1.049 0.000 1.187 329 W HN 0.617 nan 8.180 nan 0.000 0.565 330 Y N 2.064 121.568 120.300 -1.326 0.000 2.181 330 Y HA -0.332 4.225 4.550 0.011 0.000 0.284 330 Y C 2.182 177.567 175.900 -0.859 0.000 1.179 330 Y CA 2.550 60.029 58.100 -1.036 0.000 1.179 330 Y CB -1.218 36.698 38.460 -0.907 0.000 0.973 330 Y HN 0.281 nan 8.280 nan 0.000 0.519 331 T N -3.526 110.209 114.554 -1.366 0.000 3.129 331 T HA 0.003 4.359 4.350 0.010 0.000 0.251 331 T C 0.101 174.534 174.700 -0.446 0.000 1.117 331 T CA 0.402 62.029 62.100 -0.788 0.000 1.034 331 T CB -0.779 67.697 68.868 -0.655 0.000 0.968 331 T HN 0.629 nan 8.240 nan 0.000 0.526 332 H N 1.766 120.593 119.070 -0.404 0.000 2.591 332 H HA -0.069 4.493 4.556 0.011 0.000 0.325 332 H C -2.302 172.848 175.328 -0.297 0.000 1.096 332 H CA 0.554 56.367 56.048 -0.391 0.000 1.108 332 H CB -1.770 27.760 29.762 -0.386 0.000 1.590 332 H HN 0.493 nan 8.280 nan 0.000 0.399 333 P HA 0.028 nan 4.420 nan 0.000 0.268 333 P C 0.675 177.923 177.300 -0.088 0.000 1.208 333 P CA 0.219 63.231 63.100 -0.147 0.000 0.777 333 P CB 0.792 32.359 31.700 -0.221 0.000 0.875 334 D N 0.253 120.656 120.400 0.006 0.000 2.720 334 D HA 0.004 4.650 4.640 0.010 0.000 0.285 334 D C 0.085 176.541 176.300 0.261 0.000 1.359 334 D CA -0.355 53.721 54.000 0.127 0.000 0.818 334 D CB -0.973 39.889 40.800 0.104 0.000 1.108 334 D HN 0.243 nan 8.370 nan 0.000 0.474 335 N N 0.948 119.738 118.700 0.149 0.000 2.299 335 N HA 0.071 4.817 4.740 0.010 0.000 0.246 335 N C -0.121 175.460 175.510 0.119 0.000 1.254 335 N CA -0.496 52.630 53.050 0.128 0.000 0.879 335 N CB -0.006 38.528 38.487 0.078 0.000 1.214 335 N HN 0.032 nan 8.380 nan 0.000 0.510 336 R N -0.084 120.520 120.500 0.173 0.000 3.264 336 R HA -0.101 4.245 4.340 0.010 0.000 0.251 336 R C -2.280 174.119 176.300 0.166 0.000 0.971 336 R CA 0.468 56.702 56.100 0.224 0.000 0.658 336 R CB -1.750 28.598 30.300 0.081 0.000 1.095 336 R HN 0.436 nan 8.270 nan 0.000 0.443 337 P HA 0.032 nan 4.420 nan 0.000 0.278 337 P C -0.478 177.010 177.300 0.315 0.000 1.238 337 P CA -0.181 63.045 63.100 0.210 0.000 0.794 337 P CB 0.517 32.379 31.700 0.269 0.000 0.955 338 N N 1.632 120.486 118.700 0.256 0.000 2.411 338 N HA -0.008 4.738 4.740 0.010 0.000 0.261 338 N C -0.614 175.081 175.510 0.307 0.000 1.248 338 N CA 0.302 53.516 53.050 0.274 0.000 0.885 338 N CB 0.539 39.117 38.487 0.151 0.000 1.062 338 N HN 0.506 nan 8.380 nan 0.000 0.471 339 W N 2.118 123.455 121.300 0.062 0.000 2.785 339 W HA 0.334 5.000 4.660 0.010 0.000 0.333 339 W C -1.180 175.442 176.519 0.171 0.000 1.062 339 W CA -0.619 56.725 57.345 -0.001 0.000 1.233 339 W CB 1.564 30.940 29.460 -0.140 0.000 1.413 339 W HN 0.486 nan 8.180 nan 0.000 0.489 340 N N 2.795 121.392 118.700 -0.171 0.000 2.399 340 N HA 0.247 4.993 4.740 0.010 0.000 0.284 340 N C -1.518 174.025 175.510 0.056 0.000 1.025 340 N CA -0.429 52.642 53.050 0.035 0.000 0.885 340 N CB 1.724 40.172 38.487 -0.066 0.000 1.339 340 N HN 0.333 nan 8.380 nan 0.000 0.487 341 H N -0.195 118.991 119.070 0.193 0.000 2.771 341 H HA 0.552 5.114 4.556 0.010 0.000 0.361 341 H C -1.127 174.192 175.328 -0.015 0.000 1.108 341 H CA -0.616 55.515 56.048 0.138 0.000 1.201 341 H CB 1.413 31.456 29.762 0.468 0.000 1.681 341 H HN 0.411 nan 8.280 nan 0.000 0.534 342 T N 4.262 118.455 114.554 -0.602 0.000 2.792 342 T HA 0.514 4.870 4.350 0.010 0.000 0.280 342 T C -1.142 173.304 174.700 -0.422 0.000 0.990 342 T CA -0.520 61.368 62.100 -0.354 0.000 0.960 342 T CB 0.080 68.847 68.868 -0.169 0.000 0.939 342 T HN 0.265 nan 8.240 nan 0.000 0.439 343 F N 2.737 122.752 119.950 0.109 0.000 2.432 343 F HA 0.618 5.150 4.527 0.009 0.000 0.329 343 F C 0.225 176.009 175.800 -0.026 0.000 1.076 343 F CA -1.167 56.888 58.000 0.091 0.000 1.018 343 F CB 1.752 40.851 39.000 0.165 0.000 1.201 343 F HN 0.279 nan 8.300 nan 0.000 0.489 344 V N 4.703 124.697 119.914 0.134 0.000 2.318 344 V HA 0.223 4.349 4.120 0.010 0.000 0.271 344 V C -0.131 175.898 176.094 -0.108 0.000 1.030 344 V CA -0.532 61.744 62.300 -0.039 0.000 0.844 344 V CB 0.580 32.353 31.823 -0.083 0.000 1.015 344 V HN 0.381 nan 8.190 nan 0.000 0.460 345 I N 5.788 126.184 120.570 -0.291 0.000 2.278 345 I HA 0.657 4.833 4.170 0.010 0.000 0.296 345 I C 0.889 176.754 176.117 -0.419 0.000 1.121 345 I CA 0.598 61.638 61.300 -0.432 0.000 1.267 345 I CB -0.332 37.171 38.000 -0.828 0.000 1.447 345 I HN 0.802 nan 8.210 nan 0.000 0.509 346 G N 7.930 116.598 108.800 -0.220 0.000 2.339 346 G HA2 0.098 4.064 3.960 0.010 0.000 0.275 346 G HA3 0.098 4.064 3.960 0.010 0.000 0.275 346 G C -3.071 171.788 174.900 -0.068 0.000 1.323 346 G CA -0.942 44.068 45.100 -0.150 0.000 0.927 346 G HN 0.257 nan 8.290 nan 0.000 0.486 347 P HA 0.225 nan 4.420 nan 0.000 0.259 347 P C -0.099 177.227 177.300 0.045 0.000 1.163 347 P CA 0.227 63.339 63.100 0.020 0.000 0.760 347 P CB -0.101 31.609 31.700 0.015 0.000 0.762 348 Y N 3.608 123.887 120.300 -0.034 0.000 2.993 348 Y HA -0.200 4.355 4.550 0.008 0.000 0.340 348 Y C 1.333 177.210 175.900 -0.039 0.000 1.273 348 Y CA 1.154 59.236 58.100 -0.031 0.000 1.545 348 Y CB 0.521 38.971 38.460 -0.017 0.000 1.275 348 Y HN 0.407 nan 8.280 nan 0.000 0.617 349 K N 2.042 121.993 120.400 -0.748 0.000 2.485 349 K HA 0.161 4.487 4.320 0.010 0.000 0.200 349 K C -0.897 175.185 176.600 -0.863 0.000 1.352 349 K CA 0.659 56.607 56.287 -0.566 0.000 0.953 349 K CB 0.642 32.954 32.500 -0.312 0.000 1.387 349 K HN 0.809 nan 8.250 nan 0.000 0.512 350 D N -1.484 118.212 120.400 -1.173 0.000 2.725 350 D HA 0.114 4.760 4.640 0.010 0.000 0.292 350 D C -0.074 175.825 176.300 -0.668 0.000 1.288 350 D CA -0.727 52.786 54.000 -0.812 0.000 0.784 350 D CB 0.756 41.333 40.800 -0.373 0.000 1.308 350 D HN -0.252 nan 8.370 nan 0.000 0.429 351 K N -0.220 119.905 120.400 -0.457 0.000 2.097 351 K HA -0.013 4.313 4.320 0.010 0.000 0.206 351 K C 1.923 178.045 176.600 -0.797 0.000 1.049 351 K CA 1.522 57.449 56.287 -0.600 0.000 0.933 351 K CB -0.323 31.771 32.500 -0.675 0.000 0.717 351 K HN 0.461 nan 8.250 nan 0.000 0.442 352 A N 1.416 123.641 122.820 -0.992 0.000 1.933 352 A HA -0.122 4.204 4.320 0.010 0.000 0.218 352 A C 1.943 179.345 177.584 -0.305 0.000 1.175 352 A CA 1.911 53.233 52.037 -1.191 0.000 0.628 352 A CB -0.271 18.362 19.000 -0.613 0.000 0.814 352 A HN 0.351 nan 8.150 nan 0.000 0.444 353 S N -1.314 114.268 115.700 -0.197 0.000 2.574 353 S HA 0.373 4.849 4.470 0.010 0.000 0.242 353 S C 0.213 174.951 174.600 0.229 0.000 0.982 353 S CA 0.345 58.566 58.200 0.036 0.000 0.977 353 S CB -0.263 62.864 63.200 -0.123 0.000 0.814 353 S HN 0.583 nan 8.310 nan 0.000 0.464 354 S N 0.642 116.479 115.700 0.229 0.000 2.756 354 S HA 0.524 5.000 4.470 0.010 0.000 0.303 354 S C 0.643 175.411 174.600 0.280 0.000 1.135 354 S CA -0.805 57.533 58.200 0.230 0.000 1.066 354 S CB 0.380 63.713 63.200 0.220 0.000 1.008 354 S HN 0.324 nan 8.310 nan 0.000 0.482 355 I N 4.009 124.645 120.570 0.109 0.000 2.179 355 I HA -0.134 4.042 4.170 0.010 0.000 0.242 355 I C 2.830 178.850 176.117 -0.163 0.000 1.088 355 I CA 1.119 62.332 61.300 -0.146 0.000 1.357 355 I CB -0.172 37.527 38.000 -0.502 0.000 1.051 355 I HN 0.655 nan 8.210 nan 0.000 0.409 356 R N -0.353 120.090 120.500 -0.095 0.000 2.083 356 R HA -0.252 4.094 4.340 0.010 0.000 0.237 356 R C 2.446 178.790 176.300 0.072 0.000 1.137 356 R CA 2.041 58.110 56.100 -0.052 0.000 0.951 356 R CB -0.479 29.800 30.300 -0.034 0.000 0.851 356 R HN 0.345 nan 8.270 nan 0.000 0.434 357 Y N 1.310 121.648 120.300 0.064 0.000 2.089 357 Y HA -0.286 4.270 4.550 0.010 0.000 0.282 357 Y C 2.246 178.222 175.900 0.126 0.000 1.139 357 Y CA 1.920 60.078 58.100 0.098 0.000 1.123 357 Y CB -0.285 38.272 38.460 0.160 0.000 0.980 357 Y HN 0.114 nan 8.280 nan 0.000 0.493 358 Q N -0.425 119.613 119.800 0.398 0.000 2.062 358 Q HA -0.321 4.025 4.340 0.010 0.000 0.209 358 Q C 2.217 178.298 176.000 0.135 0.000 0.996 358 Q CA 2.089 58.134 55.803 0.405 0.000 0.859 358 Q CB -0.884 28.272 28.738 0.697 0.000 0.920 358 Q HN 0.757 nan 8.270 nan 0.000 0.415 359 W N 1.860 122.961 121.300 -0.332 0.000 2.317 359 W HA -0.250 4.415 4.660 0.009 0.000 0.318 359 W C 1.038 177.441 176.519 -0.192 0.000 1.227 359 W CA 1.841 58.948 57.345 -0.396 0.000 1.269 359 W CB -0.157 28.991 29.460 -0.521 0.000 1.155 359 W HN 0.224 nan 8.180 nan 0.000 0.484 360 D N 0.309 120.691 120.400 -0.031 0.000 2.178 360 D HA -0.118 4.528 4.640 0.010 0.000 0.202 360 D C 1.600 177.786 176.300 -0.190 0.000 0.974 360 D CA 1.378 55.309 54.000 -0.115 0.000 0.841 360 D CB -0.300 40.443 40.800 -0.096 0.000 0.953 360 D HN 0.025 nan 8.370 nan 0.000 0.478 361 K N 0.468 120.703 120.400 -0.274 0.000 2.437 361 K HA 0.097 4.423 4.320 0.010 0.000 0.198 361 K C 1.506 178.051 176.600 -0.091 0.000 1.024 361 K CA -0.090 56.064 56.287 -0.222 0.000 1.148 361 K CB 0.058 32.322 32.500 -0.393 0.000 0.860 361 K HN 0.220 nan 8.250 nan 0.000 0.515 362 R N -0.806 119.613 120.500 -0.136 0.000 2.170 362 R HA -0.165 4.181 4.340 0.010 0.000 0.242 362 R C 0.671 176.818 176.300 -0.256 0.000 1.145 362 R CA 1.527 57.520 56.100 -0.178 0.000 0.984 362 R CB -0.613 29.478 30.300 -0.348 0.000 0.869 362 R HN 0.169 nan 8.270 nan 0.000 0.455 363 Y N 0.889 121.128 120.300 -0.102 0.000 2.462 363 Y HA 0.318 4.874 4.550 0.009 0.000 0.293 363 Y C 0.322 176.190 175.900 -0.053 0.000 1.195 363 Y CA -0.173 57.880 58.100 -0.079 0.000 1.276 363 Y CB 0.364 38.765 38.460 -0.098 0.000 1.082 363 Y HN -0.033 nan 8.280 nan 0.000 0.514 364 I N 1.528 122.127 120.570 0.048 0.000 2.371 364 I HA 0.192 4.368 4.170 0.010 0.000 0.282 364 I C -1.752 174.371 176.117 0.009 0.000 1.031 364 I CA -2.047 59.276 61.300 0.037 0.000 1.180 364 I CB 1.675 39.699 38.000 0.039 0.000 1.336 364 I HN -0.081 nan 8.210 nan 0.000 0.467 365 P HA -0.153 nan 4.420 nan 0.000 0.216 365 P C 1.613 178.877 177.300 -0.060 0.000 1.150 365 P CA 1.013 64.094 63.100 -0.032 0.000 0.843 365 P CB 0.242 31.930 31.700 -0.020 0.000 0.787 366 G N -0.515 108.263 108.800 -0.036 0.000 2.509 366 G HA2 -0.181 3.785 3.960 0.010 0.000 0.218 366 G HA3 -0.181 3.785 3.960 0.010 0.000 0.218 366 G C 1.411 176.277 174.900 -0.056 0.000 1.124 366 G CA 0.420 45.488 45.100 -0.054 0.000 0.776 366 G HN 0.203 nan 8.290 nan 0.000 0.547 367 E N -0.032 120.171 120.200 0.005 0.000 2.472 367 E HA 0.084 4.440 4.350 0.010 0.000 0.196 367 E C 0.684 177.333 176.600 0.081 0.000 1.033 367 E CA -0.047 56.423 56.400 0.117 0.000 0.886 367 E CB 0.618 30.447 29.700 0.215 0.000 0.944 367 E HN 0.191 nan 8.360 nan 0.000 0.492 368 V N 2.501 122.356 119.914 -0.099 0.000 2.287 368 V HA 0.092 4.218 4.120 0.010 0.000 0.246 368 V C 0.769 176.405 176.094 -0.764 0.000 1.165 368 V CA 0.400 62.569 62.300 -0.217 0.000 1.088 368 V CB -0.144 31.576 31.823 -0.172 0.000 1.242 368 V HN 0.030 nan 8.190 nan 0.000 0.497 369 K N 2.842 122.517 120.400 -1.210 0.000 2.469 369 K HA 0.276 4.602 4.320 0.010 0.000 0.204 369 K C 0.163 175.401 176.600 -2.270 0.000 1.047 369 K CA -0.147 54.840 56.287 -2.166 0.000 1.072 369 K CB 0.638 31.894 32.500 -2.073 0.000 0.863 369 K HN 0.622 nan 8.250 nan 0.000 0.530 370 W N -0.765 120.075 121.300 -0.767 0.000 4.484 370 W HA 0.224 4.889 4.660 0.009 0.000 0.251 370 W C -0.498 175.323 176.519 -1.164 0.000 3.470 370 W CA -0.474 56.257 57.345 -1.023 0.000 1.142 370 W CB -0.393 28.898 29.460 -0.282 0.000 2.115 370 W HN -0.149 nan 8.180 nan 0.000 0.350 371 W N 2.414 123.711 121.300 -0.004 0.000 2.449 371 W HA 0.304 4.970 4.660 0.009 0.000 0.331 371 W C 0.085 176.398 176.519 -0.343 0.000 1.119 371 W CA -0.107 57.085 57.345 -0.254 0.000 1.240 371 W CB 0.542 29.818 29.460 -0.306 0.000 1.251 371 W HN -0.267 nan 8.180 nan 0.000 0.576 372 D N 2.125 122.431 120.400 -0.157 0.000 2.468 372 D HA 0.077 4.723 4.640 0.010 0.000 0.218 372 D C 0.130 176.420 176.300 -0.016 0.000 1.155 372 D CA -0.314 53.632 54.000 -0.090 0.000 0.924 372 D CB 0.136 40.866 40.800 -0.117 0.000 1.029 372 D HN 0.391 nan 8.370 nan 0.000 0.515 373 W N 2.205 123.600 121.300 0.159 0.000 2.476 373 W HA -0.028 4.638 4.660 0.010 0.000 0.281 373 W C 1.952 178.449 176.519 -0.036 0.000 1.230 373 W CA -0.260 57.166 57.345 0.135 0.000 1.287 373 W CB -0.185 29.356 29.460 0.135 0.000 1.108 373 W HN 0.305 nan 8.180 nan 0.000 0.567 374 N N -0.456 118.251 118.700 0.011 0.000 2.192 374 N HA -0.230 4.516 4.740 0.010 0.000 0.188 374 N C 1.247 176.796 175.510 0.065 0.000 1.013 374 N CA 1.580 54.576 53.050 -0.090 0.000 0.863 374 N CB -0.966 37.379 38.487 -0.237 0.000 0.990 374 N HN 0.380 nan 8.380 nan 0.000 0.430 375 W N 1.842 123.120 121.300 -0.036 0.000 2.409 375 W HA -0.139 4.527 4.660 0.010 0.000 0.299 375 W C 2.466 178.978 176.519 -0.012 0.000 1.203 375 W CA 2.177 59.512 57.345 -0.016 0.000 1.298 375 W CB -0.536 28.956 29.460 0.054 0.000 1.127 375 W HN 0.103 nan 8.180 nan 0.000 0.528 376 T N -0.861 113.873 114.554 0.300 0.000 2.720 376 T HA -0.292 4.064 4.350 0.010 0.000 0.268 376 T C 1.788 176.470 174.700 -0.031 0.000 1.037 376 T CA 1.984 64.161 62.100 0.128 0.000 1.144 376 T CB -0.844 68.198 68.868 0.289 0.000 0.864 376 T HN 0.297 nan 8.240 nan 0.000 0.444 377 I N 1.552 122.152 120.570 0.050 0.000 2.226 377 I HA -0.187 3.989 4.170 0.010 0.000 0.245 377 I C 3.136 179.191 176.117 -0.103 0.000 1.100 377 I CA 1.820 63.124 61.300 0.007 0.000 1.374 377 I CB -0.509 37.501 38.000 0.017 0.000 1.057 377 I HN 0.426 nan 8.210 nan 0.000 0.413 378 Q N 0.574 120.274 119.800 -0.166 0.000 2.084 378 Q HA -0.254 4.092 4.340 0.010 0.000 0.202 378 Q C 2.169 177.980 176.000 -0.315 0.000 0.978 378 Q CA 1.380 57.052 55.803 -0.219 0.000 0.844 378 Q CB -0.016 28.582 28.738 -0.233 0.000 0.898 378 Q HN 0.448 nan 8.270 nan 0.000 0.426 379 Q N 0.368 119.863 119.800 -0.507 0.000 2.119 379 Q HA -0.053 4.293 4.340 0.010 0.000 0.201 379 Q C 0.814 176.632 176.000 -0.304 0.000 0.972 379 Q CA 1.636 57.116 55.803 -0.540 0.000 0.847 379 Q CB 0.042 28.249 28.738 -0.884 0.000 0.903 379 Q HN 0.573 nan 8.270 nan 0.000 0.433 380 N N -1.537 117.009 118.700 -0.257 0.000 2.239 380 N HA 0.312 5.058 4.740 0.010 0.000 0.208 380 N C -0.255 175.162 175.510 -0.156 0.000 1.200 380 N CA 0.455 53.380 53.050 -0.207 0.000 0.895 380 N CB 1.653 39.917 38.487 -0.372 0.000 1.085 380 N HN 0.194 nan 8.380 nan 0.000 0.500 381 G N 0.726 109.451 108.800 -0.125 0.000 2.712 381 G HA2 -0.188 3.778 3.960 0.010 0.000 0.686 381 G HA3 -0.188 3.778 3.960 0.010 0.000 0.686 381 G C 0.045 174.929 174.900 -0.026 0.000 1.181 381 G CA -0.544 44.515 45.100 -0.068 0.000 0.762 381 G HN 0.109 nan 8.290 nan 0.000 0.641 382 L N 1.434 122.672 121.223 0.024 0.000 2.056 382 L HA 0.105 4.451 4.340 0.010 0.000 0.207 382 L C 2.812 179.727 176.870 0.076 0.000 1.078 382 L CA 3.103 58.003 54.840 0.100 0.000 0.749 382 L CB -0.577 41.549 42.059 0.112 0.000 0.901 382 L HN 0.753 nan 8.230 nan 0.000 0.433 383 S N -1.120 114.595 115.700 0.025 0.000 2.383 383 S HA -0.193 4.283 4.470 0.010 0.000 0.229 383 S C 1.795 176.373 174.600 -0.038 0.000 1.030 383 S CA 1.790 59.990 58.200 0.001 0.000 1.002 383 S CB -0.408 62.785 63.200 -0.013 0.000 0.829 383 S HN 0.615 nan 8.310 nan 0.000 0.467 384 T N 2.252 116.766 114.554 -0.066 0.000 2.770 384 T HA 0.033 4.389 4.350 0.010 0.000 0.263 384 T C 1.871 176.481 174.700 -0.151 0.000 1.039 384 T CA 0.988 63.017 62.100 -0.117 0.000 1.142 384 T CB -0.188 68.578 68.868 -0.170 0.000 0.868 384 T HN 0.260 nan 8.240 nan 0.000 0.435 385 M N 1.303 120.817 119.600 -0.144 0.000 2.175 385 M HA -0.021 4.465 4.480 0.010 0.000 0.264 385 M C 2.305 178.481 176.300 -0.207 0.000 1.063 385 M CA 1.386 56.617 55.300 -0.116 0.000 1.119 385 M CB -1.243 31.424 32.600 0.112 0.000 1.377 385 M HN 0.323 nan 8.290 nan 0.000 0.415 386 Q N 0.348 120.054 119.800 -0.157 0.000 2.050 386 Q HA -0.165 4.181 4.340 0.010 0.000 0.202 386 Q C 1.785 177.652 176.000 -0.221 0.000 0.980 386 Q CA 1.628 57.279 55.803 -0.253 0.000 0.840 386 Q CB -0.251 28.436 28.738 -0.085 0.000 0.898 386 Q HN 0.659 nan 8.270 nan 0.000 0.424 387 N N 0.283 118.903 118.700 -0.133 0.000 2.270 387 N HA -0.123 4.623 4.740 0.010 0.000 0.181 387 N C 1.641 177.090 175.510 -0.102 0.000 1.016 387 N CA 0.531 53.517 53.050 -0.106 0.000 0.870 387 N CB -0.043 38.397 38.487 -0.078 0.000 0.979 387 N HN 0.254 nan 8.380 nan 0.000 0.431 388 N N 1.468 120.118 118.700 -0.084 0.000 2.106 388 N HA -0.093 4.653 4.740 0.010 0.000 0.188 388 N C 1.693 177.152 175.510 -0.086 0.000 1.029 388 N CA 0.815 53.853 53.050 -0.021 0.000 0.848 388 N CB 0.020 38.600 38.487 0.155 0.000 1.007 388 N HN 0.192 nan 8.380 nan 0.000 0.423 389 L N 0.895 121.999 121.223 -0.198 0.000 2.093 389 L HA -0.074 4.272 4.340 0.010 0.000 0.208 389 L C 2.724 179.430 176.870 -0.273 0.000 1.085 389 L CA 1.000 55.655 54.840 -0.308 0.000 0.755 389 L CB -0.533 41.170 42.059 -0.594 0.000 0.904 389 L HN 0.208 nan 8.230 nan 0.000 0.435 390 A N 0.068 122.738 122.820 -0.249 0.000 1.940 390 A HA -0.189 4.137 4.320 0.010 0.000 0.219 390 A C 2.346 179.860 177.584 -0.118 0.000 1.176 390 A CA 1.301 53.229 52.037 -0.183 0.000 0.631 390 A CB -0.338 18.569 19.000 -0.154 0.000 0.814 390 A HN 0.288 nan 8.150 nan 0.000 0.446 391 R N -0.584 119.859 120.500 -0.094 0.000 2.090 391 R HA -0.016 4.331 4.340 0.010 0.000 0.228 391 R C 1.965 178.238 176.300 -0.046 0.000 1.110 391 R CA 1.354 57.422 56.100 -0.053 0.000 0.973 391 R CB -1.209 29.070 30.300 -0.035 0.000 0.869 391 R HN 0.428 nan 8.270 nan 0.000 0.440 392 V N 1.368 121.234 119.914 -0.081 0.000 2.809 392 V HA -0.075 4.051 4.120 0.010 0.000 0.256 392 V C 2.029 178.079 176.094 -0.074 0.000 1.080 392 V CA 1.172 63.422 62.300 -0.082 0.000 1.102 392 V CB -0.282 31.466 31.823 -0.124 0.000 0.705 392 V HN 0.176 nan 8.190 nan 0.000 0.475 393 L N -0.550 120.605 121.223 -0.113 0.000 2.640 393 L HA 0.237 4.583 4.340 0.010 0.000 0.230 393 L C 1.257 178.084 176.870 -0.071 0.000 1.123 393 L CA -0.092 54.678 54.840 -0.117 0.000 0.900 393 L CB -0.029 41.925 42.059 -0.175 0.000 1.146 393 L HN 0.157 nan 8.230 nan 0.000 0.484 394 R N 2.698 123.175 120.500 -0.039 0.000 2.480 394 R HA 0.079 4.425 4.340 0.010 0.000 0.303 394 R C -2.145 174.165 176.300 0.017 0.000 0.985 394 R CA -1.310 54.782 56.100 -0.014 0.000 1.051 394 R CB 0.334 30.636 30.300 0.003 0.000 0.935 394 R HN -0.122 nan 8.270 nan 0.000 0.410 395 P HA -0.075 nan 4.420 nan 0.000 0.262 395 P C -1.073 176.262 177.300 0.057 0.000 1.182 395 P CA 0.069 63.181 63.100 0.020 0.000 0.761 395 P CB 0.678 32.380 31.700 0.004 0.000 0.795 396 V N 5.821 125.792 119.914 0.096 0.000 2.435 396 V HA 0.459 4.585 4.120 0.010 0.000 0.290 396 V C 0.515 176.674 176.094 0.108 0.000 1.030 396 V CA -0.389 61.983 62.300 0.119 0.000 0.881 396 V CB 1.320 33.258 31.823 0.191 0.000 0.983 396 V HN 0.515 nan 8.190 nan 0.000 0.445 397 R N 3.161 123.713 120.500 0.086 0.000 2.854 397 R HA 0.915 5.261 4.340 0.010 0.000 0.271 397 R C -0.868 175.483 176.300 0.085 0.000 0.994 397 R CA -0.782 55.371 56.100 0.088 0.000 0.945 397 R CB 2.150 32.483 30.300 0.056 0.000 1.194 397 R HN 0.715 nan 8.270 nan 0.000 0.476 398 A N 0.707 123.586 122.820 0.098 0.000 2.342 398 A HA 0.697 5.023 4.320 0.010 0.000 0.323 398 A C -0.009 177.606 177.584 0.052 0.000 1.125 398 A CA -0.731 51.349 52.037 0.072 0.000 0.785 398 A CB 1.449 20.507 19.000 0.098 0.000 1.221 398 A HN 0.779 nan 8.150 nan 0.000 0.463 399 G N 1.263 110.085 108.800 0.037 0.000 2.378 399 G HA2 0.473 4.439 3.960 0.010 0.000 0.255 399 G HA3 0.473 4.439 3.960 0.010 0.000 0.255 399 G C -0.323 174.625 174.900 0.081 0.000 1.270 399 G CA -0.110 45.022 45.100 0.054 0.000 0.876 399 G HN 0.467 nan 8.290 nan 0.000 0.521 400 I N 2.802 123.440 120.570 0.113 0.000 2.354 400 I HA 0.358 4.534 4.170 0.010 0.000 0.286 400 I C 0.778 177.055 176.117 0.266 0.000 1.007 400 I CA -0.600 60.794 61.300 0.156 0.000 1.167 400 I CB 0.587 38.587 38.000 -0.002 0.000 1.320 400 I HN 0.614 nan 8.210 nan 0.000 0.458 401 T N 1.945 116.614 114.554 0.191 0.000 2.858 401 T HA 1.007 5.363 4.350 0.010 0.000 0.285 401 T C 0.025 174.581 174.700 -0.241 0.000 1.052 401 T CA -0.486 61.573 62.100 -0.068 0.000 1.009 401 T CB 2.719 71.574 68.868 -0.021 0.000 1.241 401 T HN 0.964 nan 8.240 nan 0.000 0.542 402 G N -0.144 108.333 108.800 -0.539 0.000 2.350 402 G HA2 0.342 4.308 3.960 0.010 0.000 0.282 402 G HA3 0.342 4.308 3.960 0.010 0.000 0.282 402 G C -2.285 172.521 174.900 -0.157 0.000 1.314 402 G CA -0.776 44.172 45.100 -0.253 0.000 0.915 402 G HN 0.820 nan 8.290 nan 0.000 0.499 403 D N -0.150 120.384 120.400 0.223 0.000 2.185 403 D HA 0.640 5.286 4.640 0.010 0.000 0.247 403 D C -1.205 175.409 176.300 0.523 0.000 1.027 403 D CA 0.040 54.231 54.000 0.320 0.000 0.861 403 D CB 2.357 43.247 40.800 0.150 0.000 1.202 403 D HN 0.305 nan 8.370 nan 0.000 0.453 404 F N 1.503 121.609 119.950 0.260 0.000 2.532 404 F HA 0.472 5.005 4.527 0.010 0.000 0.321 404 F C -0.734 174.920 175.800 -0.242 0.000 1.089 404 F CA -0.527 57.462 58.000 -0.018 0.000 0.926 404 F CB 1.508 40.440 39.000 -0.112 0.000 1.168 404 F HN 0.242 nan 8.300 nan 0.000 0.459 405 S N 4.141 119.177 115.700 -1.106 0.000 2.533 405 S HA 0.926 5.402 4.470 0.010 0.000 0.271 405 S C -1.480 172.587 174.600 -0.889 0.000 1.143 405 S CA -0.449 57.255 58.200 -0.828 0.000 0.891 405 S CB 1.247 64.225 63.200 -0.369 0.000 1.105 405 S HN 1.378 nan 8.310 nan 0.000 0.468 406 A N 1.990 124.472 122.820 -0.563 0.000 2.486 406 A HA 0.822 5.148 4.320 0.010 0.000 0.300 406 A C -0.964 176.552 177.584 -0.114 0.000 1.048 406 A CA -0.782 51.076 52.037 -0.299 0.000 0.696 406 A CB 1.436 20.304 19.000 -0.220 0.000 1.278 406 A HN 0.839 nan 8.150 nan 0.000 0.405 407 E N 0.567 120.731 120.200 -0.060 0.000 2.199 407 E HA 0.626 4.982 4.350 0.010 0.000 0.269 407 E C -0.814 175.802 176.600 0.027 0.000 0.899 407 E CA -0.623 55.771 56.400 -0.011 0.000 0.772 407 E CB 2.108 31.791 29.700 -0.029 0.000 1.155 407 E HN 0.576 nan 8.360 nan 0.000 0.408 408 S N 2.448 118.193 115.700 0.075 0.000 2.541 408 S HA 0.402 4.878 4.470 0.010 0.000 0.271 408 S C -1.441 173.252 174.600 0.155 0.000 1.133 408 S CA -0.655 57.618 58.200 0.122 0.000 0.876 408 S CB 1.590 64.896 63.200 0.178 0.000 1.105 408 S HN 0.422 nan 8.310 nan 0.000 0.470 409 Q N 1.485 121.344 119.800 0.098 0.000 2.345 409 Q HA 0.856 5.202 4.340 0.010 0.000 0.268 409 Q C -1.090 175.084 176.000 0.290 0.000 1.054 409 Q CA -0.593 55.222 55.803 0.020 0.000 0.835 409 Q CB 1.844 30.314 28.738 -0.448 0.000 1.339 409 Q HN 0.666 nan 8.270 nan 0.000 0.447 410 F N -1.245 118.873 119.950 0.280 0.000 2.858 410 F HA 0.890 5.423 4.527 0.011 0.000 0.319 410 F C -1.737 174.298 175.800 0.393 0.000 1.166 410 F CA -1.504 56.677 58.000 0.302 0.000 0.899 410 F CB 0.565 39.671 39.000 0.177 0.000 1.332 410 F HN 0.504 nan 8.300 nan 0.000 0.461 411 A N 0.677 123.783 122.820 0.476 0.000 2.340 411 A HA 0.837 5.163 4.320 0.010 0.000 0.331 411 A C 0.082 177.904 177.584 0.396 0.000 1.140 411 A CA -0.409 51.796 52.037 0.280 0.000 0.801 411 A CB 0.776 19.862 19.000 0.143 0.000 1.234 411 A HN 1.575 nan 8.150 nan 0.000 0.469 412 G N 0.389 109.407 108.800 0.364 0.000 2.621 412 G HA2 0.369 4.335 3.960 0.010 0.000 0.271 412 G HA3 0.369 4.335 3.960 0.010 0.000 0.271 412 G C -0.000 175.015 174.900 0.193 0.000 1.236 412 G CA -0.662 44.650 45.100 0.353 0.000 0.958 412 G HN 0.896 nan 8.290 nan 0.000 0.512 413 N N -1.281 117.505 118.700 0.143 0.000 2.415 413 N HA 0.126 4.872 4.740 0.010 0.000 0.248 413 N C 0.095 175.644 175.510 0.064 0.000 1.271 413 N CA -0.307 52.797 53.050 0.091 0.000 0.913 413 N CB 1.078 39.606 38.487 0.069 0.000 1.129 413 N HN 0.285 nan 8.380 nan 0.000 0.444 414 I N 1.396 121.992 120.570 0.044 0.000 2.598 414 I HA -0.039 4.137 4.170 0.010 0.000 0.284 414 I C 0.412 176.538 176.117 0.015 0.000 1.140 414 I CA 0.651 61.963 61.300 0.020 0.000 1.420 414 I CB 0.237 38.248 38.000 0.018 0.000 1.387 414 I HN 0.445 nan 8.210 nan 0.000 0.553 415 E N 6.065 126.263 120.200 -0.003 0.000 2.214 415 E HA 0.643 4.999 4.350 0.010 0.000 0.274 415 E C -0.977 175.610 176.600 -0.023 0.000 0.977 415 E CA -0.598 55.798 56.400 -0.007 0.000 0.827 415 E CB 2.163 31.858 29.700 -0.010 0.000 1.130 415 E HN 0.394 nan 8.360 nan 0.000 0.394 416 I N 1.749 122.312 120.570 -0.011 0.000 2.466 416 I HA 0.378 4.554 4.170 0.010 0.000 0.289 416 I C 0.448 176.560 176.117 -0.009 0.000 1.026 416 I CA -0.521 60.772 61.300 -0.012 0.000 1.078 416 I CB 2.067 40.073 38.000 0.010 0.000 1.249 416 I HN 0.531 nan 8.210 nan 0.000 0.429 417 G N 3.562 112.350 108.800 -0.020 0.000 2.580 417 G HA2 0.628 4.594 3.960 0.010 0.000 0.278 417 G HA3 0.628 4.594 3.960 0.010 0.000 0.278 417 G C -0.253 174.666 174.900 0.033 0.000 1.212 417 G CA -0.475 44.623 45.100 -0.002 0.000 0.939 417 G HN 0.770 nan 8.290 nan 0.000 0.513 418 A N 0.383 123.228 122.820 0.043 0.000 2.407 418 A HA 0.581 4.907 4.320 0.010 0.000 0.248 418 A C -2.077 175.555 177.584 0.081 0.000 1.082 418 A CA -0.901 51.168 52.037 0.053 0.000 0.785 418 A CB -0.023 19.005 19.000 0.045 0.000 1.020 418 A HN 0.448 nan 8.150 nan 0.000 0.489 419 P HA 0.282 nan 4.420 nan 0.000 0.267 419 P C -0.527 176.821 177.300 0.081 0.000 1.205 419 P CA 0.091 63.240 63.100 0.082 0.000 0.765 419 P CB 0.647 32.379 31.700 0.054 0.000 0.828 420 V N 1.761 121.732 119.914 0.095 0.000 2.715 420 V HA 0.736 4.862 4.120 0.010 0.000 0.310 420 V C -2.651 173.443 176.094 -0.001 0.000 1.054 420 V CA -3.105 59.226 62.300 0.052 0.000 0.928 420 V CB 1.688 33.553 31.823 0.071 0.000 1.007 420 V HN 0.270 nan 8.190 nan 0.000 0.437 421 P HA 0.410 nan 4.420 nan 0.000 0.274 421 P C -0.751 176.504 177.300 -0.075 0.000 1.237 421 P CA -0.413 62.665 63.100 -0.036 0.000 0.793 421 P CB 0.488 32.174 31.700 -0.024 0.000 0.977 441 L N 0.966 121.860 121.223 -0.548 0.000 2.431 441 L HA 0.833 5.179 4.340 0.010 0.000 0.266 441 L C -0.370 176.415 176.870 -0.141 0.000 0.978 441 L CA -0.663 54.005 54.840 -0.288 0.000 0.822 441 L CB 2.297 44.202 42.059 -0.256 0.000 1.310 441 L HN 0.444 nan 8.230 nan 0.000 0.409 442 R N 3.942 124.397 120.500 -0.075 0.000 2.532 442 R HA 0.740 5.086 4.340 0.010 0.000 0.295 442 R C -1.606 174.702 176.300 0.012 0.000 0.968 442 R CA -0.699 55.383 56.100 -0.031 0.000 0.916 442 R CB 1.171 31.453 30.300 -0.030 0.000 1.124 442 R HN 0.668 nan 8.270 nan 0.000 0.463 443 L N 3.348 124.586 121.223 0.025 0.000 2.322 443 L HA 0.418 4.764 4.340 0.010 0.000 0.281 443 L C -0.333 176.577 176.870 0.066 0.000 1.014 443 L CA -0.473 54.400 54.840 0.054 0.000 0.815 443 L CB 2.003 44.084 42.059 0.038 0.000 1.247 443 L HN 0.596 nan 8.230 nan 0.000 0.421 444 E N 5.351 125.621 120.200 0.117 0.000 2.751 444 E HA 0.400 4.756 4.350 0.010 0.000 0.219 444 E C -0.914 175.758 176.600 0.119 0.000 1.060 444 E CA -0.064 56.406 56.400 0.118 0.000 0.893 444 E CB 0.885 30.672 29.700 0.146 0.000 1.300 444 E HN 0.451 nan 8.360 nan 0.000 0.433 445 I N 3.102 123.705 120.570 0.055 0.000 2.437 445 I HA 0.275 4.452 4.170 0.010 0.000 0.279 445 I C -2.100 174.018 176.117 0.002 0.000 1.028 445 I CA -2.360 58.948 61.300 0.014 0.000 1.142 445 I CB 0.883 38.874 38.000 -0.015 0.000 1.266 445 I HN 0.084 nan 8.210 nan 0.000 0.461 446 P HA 0.121 nan 4.420 nan 0.000 0.264 446 P C -0.864 176.421 177.300 -0.024 0.000 1.183 446 P CA 0.193 63.289 63.100 -0.007 0.000 0.763 446 P CB 0.953 32.649 31.700 -0.007 0.000 0.807 447 L N 2.670 123.882 121.223 -0.019 0.000 2.471 447 L HA 0.244 4.590 4.340 0.010 0.000 0.263 447 L C 0.137 176.997 176.870 -0.017 0.000 0.985 447 L CA -0.589 54.235 54.840 -0.026 0.000 0.868 447 L CB 1.782 43.830 42.059 -0.019 0.000 1.203 447 L HN 0.303 nan 8.230 nan 0.000 0.429 448 D N 2.665 123.052 120.400 -0.021 0.000 2.374 448 D HA 0.228 4.874 4.640 0.010 0.000 0.240 448 D C 1.090 177.388 176.300 -0.003 0.000 1.229 448 D CA 0.233 54.226 54.000 -0.011 0.000 0.895 448 D CB 1.810 42.602 40.800 -0.012 0.000 1.046 448 D HN 0.640 nan 8.370 nan 0.000 0.498 449 A N 5.015 127.837 122.820 0.004 0.000 1.906 449 A HA -0.310 4.016 4.320 0.010 0.000 0.222 449 A C 2.019 179.614 177.584 0.018 0.000 1.282 449 A CA 1.567 53.612 52.037 0.013 0.000 0.675 449 A CB -0.406 18.602 19.000 0.012 0.000 0.838 449 A HN 0.669 nan 8.150 nan 0.000 0.469 450 Q N -1.140 118.668 119.800 0.013 0.000 1.975 450 Q HA -0.234 4.112 4.340 0.010 0.000 0.205 450 Q C 2.203 178.213 176.000 0.017 0.000 0.990 450 Q CA 1.813 57.624 55.803 0.013 0.000 0.845 450 Q CB -0.643 28.099 28.738 0.007 0.000 0.913 450 Q HN 0.896 nan 8.270 nan 0.000 0.420 451 E N 0.601 120.807 120.200 0.010 0.000 2.048 451 E HA -0.226 4.130 4.350 0.010 0.000 0.202 451 E C 2.279 178.896 176.600 0.028 0.000 1.021 451 E CA 1.298 57.704 56.400 0.010 0.000 0.825 451 E CB -0.212 29.485 29.700 -0.005 0.000 0.756 451 E HN 0.252 nan 8.360 nan 0.000 0.454 452 L N 0.429 121.669 121.223 0.028 0.000 2.051 452 L HA -0.243 4.103 4.340 0.010 0.000 0.214 452 L C 2.844 179.795 176.870 0.136 0.000 1.076 452 L CA 1.513 56.397 54.840 0.074 0.000 0.758 452 L CB -0.500 41.587 42.059 0.046 0.000 0.890 452 L HN 0.177 nan 8.230 nan 0.000 0.433 453 S N -0.350 115.399 115.700 0.082 0.000 2.402 453 S HA -0.111 4.365 4.470 0.010 0.000 0.229 453 S C 1.947 176.577 174.600 0.049 0.000 1.021 453 S CA 1.184 59.423 58.200 0.065 0.000 0.974 453 S CB -0.348 62.874 63.200 0.037 0.000 0.800 453 S HN 0.566 nan 8.310 nan 0.000 0.484 454 G N 0.726 109.552 108.800 0.045 0.000 2.471 454 G HA2 -0.007 3.959 3.960 0.010 0.000 0.219 454 G HA3 -0.007 3.959 3.960 0.010 0.000 0.219 454 G C 1.115 176.039 174.900 0.040 0.000 1.125 454 G CA 0.379 45.496 45.100 0.029 0.000 0.775 454 G HN 0.536 nan 8.290 nan 0.000 0.548 455 L N 0.076 121.354 121.223 0.091 0.000 2.592 455 L HA 0.318 4.664 4.340 0.010 0.000 0.227 455 L C 1.846 178.752 176.870 0.061 0.000 1.127 455 L CA 0.435 55.356 54.840 0.135 0.000 0.884 455 L CB 0.193 42.392 42.059 0.233 0.000 1.065 455 L HN 0.300 nan 8.230 nan 0.000 0.457 456 G N -0.284 108.500 108.800 -0.026 0.000 2.131 456 G HA2 -0.277 3.689 3.960 0.010 0.000 0.223 456 G HA3 -0.277 3.689 3.960 0.010 0.000 0.223 456 G C -0.128 174.518 174.900 -0.423 0.000 0.990 456 G CA -0.557 44.414 45.100 -0.215 0.000 0.671 456 G HN 0.176 nan 8.290 nan 0.000 0.521 457 F N 1.457 121.402 119.950 -0.008 0.000 2.403 457 F HA 0.494 5.027 4.527 0.010 0.000 0.355 457 F C 0.438 176.237 175.800 -0.002 0.000 1.119 457 F CA -0.933 57.065 58.000 -0.004 0.000 1.007 457 F CB 1.308 40.299 39.000 -0.015 0.000 1.194 457 F HN 0.072 nan 8.300 nan 0.000 0.443 458 N N 1.766 120.536 118.700 0.118 0.000 2.430 458 N HA 0.345 5.091 4.740 0.010 0.000 0.298 458 N C -0.882 174.673 175.510 0.076 0.000 1.130 458 N CA -1.213 51.882 53.050 0.075 0.000 0.894 458 N CB 0.804 39.309 38.487 0.030 0.000 1.209 458 N HN 0.527 nan 8.380 nan 0.000 0.503 459 N N -0.579 118.154 118.700 0.055 0.000 2.686 459 N HA -0.170 4.576 4.740 0.010 0.000 0.261 459 N C -1.340 174.202 175.510 0.054 0.000 1.001 459 N CA 0.082 53.160 53.050 0.045 0.000 0.764 459 N CB -0.772 37.737 38.487 0.037 0.000 0.898 459 N HN 0.135 nan 8.380 nan 0.000 0.544 460 V N 0.497 120.445 119.914 0.057 0.000 2.498 460 V HA 0.558 4.684 4.120 0.010 0.000 0.279 460 V C 0.658 176.770 176.094 0.030 0.000 1.048 460 V CA -0.069 62.262 62.300 0.052 0.000 0.967 460 V CB 1.394 33.244 31.823 0.045 0.000 0.988 460 V HN 0.479 nan 8.190 nan 0.000 0.473 461 S N 5.154 120.872 115.700 0.029 0.000 2.556 461 S HA 0.811 5.287 4.470 0.010 0.000 0.271 461 S C -1.296 173.316 174.600 0.020 0.000 1.135 461 S CA -0.901 57.313 58.200 0.022 0.000 0.858 461 S CB 1.760 64.975 63.200 0.025 0.000 1.114 461 S HN 0.447 nan 8.310 nan 0.000 0.468 462 L N 2.403 123.636 121.223 0.017 0.000 2.381 462 L HA 0.784 5.130 4.340 0.010 0.000 0.274 462 L C -0.432 176.453 176.870 0.025 0.000 0.988 462 L CA -0.267 54.584 54.840 0.018 0.000 0.824 462 L CB 2.125 44.189 42.059 0.008 0.000 1.263 462 L HN 1.080 nan 8.230 nan 0.000 0.410 463 S N 2.204 117.924 115.700 0.034 0.000 2.579 463 S HA 0.774 5.250 4.470 0.010 0.000 0.272 463 S C -1.117 173.517 174.600 0.058 0.000 1.141 463 S CA -0.804 57.421 58.200 0.041 0.000 0.843 463 S CB 2.260 65.485 63.200 0.042 0.000 1.122 463 S HN 0.144 nan 8.310 nan 0.000 0.468 464 V N 2.276 122.233 119.914 0.070 0.000 2.409 464 V HA 0.802 4.928 4.120 0.010 0.000 0.291 464 V C 0.047 176.255 176.094 0.190 0.000 1.020 464 V CA -0.082 62.288 62.300 0.118 0.000 0.848 464 V CB 1.158 33.024 31.823 0.073 0.000 0.990 464 V HN 1.218 nan 8.190 nan 0.000 0.430 465 T N 3.304 117.994 114.554 0.226 0.000 2.896 465 T HA 0.638 4.994 4.350 0.010 0.000 0.297 465 T C -3.178 171.546 174.700 0.040 0.000 1.108 465 T CA -2.618 59.604 62.100 0.203 0.000 1.004 465 T CB 2.233 71.150 68.868 0.080 0.000 1.159 465 T HN 0.301 nan 8.240 nan 0.000 0.499 466 P HA 0.217 nan 4.420 nan 0.000 0.261 466 P C 0.771 177.893 177.300 -0.297 0.000 1.183 466 P CA -0.020 62.712 63.100 -0.613 0.000 0.761 466 P CB 0.227 31.699 31.700 -0.381 0.000 0.785 467 A N 4.312 126.958 122.820 -0.290 0.000 2.024 467 A HA -0.018 4.308 4.320 0.010 0.000 0.220 467 A C 1.310 178.831 177.584 -0.104 0.000 1.164 467 A CA 1.514 53.468 52.037 -0.137 0.000 0.643 467 A CB -1.095 17.845 19.000 -0.100 0.000 0.806 467 A HN 0.628 nan 8.150 nan 0.000 0.451 468 A N 0.000 122.745 122.820 -0.126 0.000 2.254 468 A HA 0.000 4.326 4.320 0.010 0.000 0.244 468 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 468 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 468 A HN 0.000 nan 8.150 nan 0.000 0.486