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 1zag_1_D DATA FIRST_RESID 6 DATA SEQUENCE GRYSLTYIYT GLSKHVEDVP AFQALGSLND LQFFRYNSKD RKSQPMGLWR DATA SEQUENCE QVEGMEDWKQ DSQLQKARED IFMETLKDIV EYYNDSNGSH VLQGRFGcEI DATA SEQUENCE ENNRSSGAFW KYYYDGKDYI EFNKEIPAWV PFDPAAQITK QKWEAEPVYV DATA SEQUENCE QRAKAYLEEE cPATLRKYLK YSKNILDRQD PPSVVVTSHQ APGEKKKLKc DATA SEQUENCE LAYDFYPGKI DVHWTRAGEV QEPELRGDVL HNGNGTYQSW VVVAXXXXXX DATA SEQUENCE XXYScHVQHS SLAQPLVVPW E 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.860 174.900 -0.067 0.000 0.946 6 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 7 R N 0.188 120.582 120.500 -0.177 0.000 2.428 7 R HA 0.776 5.116 4.340 -0.000 0.000 0.294 7 R C -1.344 174.772 176.300 -0.307 0.000 1.000 7 R CA -0.792 55.256 56.100 -0.086 0.000 0.960 7 R CB 1.415 31.704 30.300 -0.018 0.000 1.076 7 R HN 0.434 nan 8.270 nan 0.000 0.475 8 Y N 0.141 120.488 120.300 0.077 0.000 2.524 8 Y HA 0.516 5.066 4.550 -0.000 0.000 0.344 8 Y C -0.049 175.909 175.900 0.095 0.000 1.012 8 Y CA -0.707 57.450 58.100 0.094 0.000 1.068 8 Y CB 2.695 41.209 38.460 0.090 0.000 1.249 8 Y HN 0.899 nan 8.280 nan 0.000 0.468 9 S N 1.697 117.546 115.700 0.248 0.000 2.541 9 S HA 0.697 5.167 4.470 -0.000 0.000 0.271 9 S C -2.166 172.537 174.600 0.171 0.000 1.133 9 S CA -0.769 57.550 58.200 0.198 0.000 0.876 9 S CB 1.818 65.128 63.200 0.183 0.000 1.105 9 S HN 0.592 nan 8.310 nan 0.000 0.470 10 L N 2.162 123.463 121.223 0.131 0.000 2.333 10 L HA 0.835 5.175 4.340 -0.000 0.000 0.280 10 L C -0.843 176.034 176.870 0.012 0.000 1.004 10 L CA 0.376 55.251 54.840 0.058 0.000 0.820 10 L CB 1.524 43.606 42.059 0.039 0.000 1.247 10 L HN 0.976 nan 8.230 nan 0.000 0.416 11 T N 4.372 118.865 114.554 -0.102 0.000 2.886 11 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 11 T C -1.400 173.033 174.700 -0.446 0.000 1.012 11 T CA -0.258 61.786 62.100 -0.094 0.000 0.982 11 T CB 1.077 70.007 68.868 0.103 0.000 1.018 11 T HN 0.318 nan 8.240 nan 0.000 0.451 12 Y N 1.261 121.333 120.300 -0.381 0.000 2.462 12 Y HA 0.720 5.270 4.550 -0.000 0.000 0.346 12 Y C -0.101 175.433 175.900 -0.609 0.000 0.976 12 Y CA -1.255 56.477 58.100 -0.614 0.000 1.044 12 Y CB 1.626 39.347 38.460 -1.232 0.000 1.230 12 Y HN 0.440 nan 8.280 nan 0.000 0.455 13 I N 3.746 124.182 120.570 -0.223 0.000 2.500 13 I HA 0.264 4.434 4.170 -0.000 0.000 0.286 13 I C -1.509 174.609 176.117 0.003 0.000 1.063 13 I CA -0.868 60.353 61.300 -0.131 0.000 1.062 13 I CB 1.260 39.204 38.000 -0.093 0.000 1.223 13 I HN 0.445 nan 8.210 nan 0.000 0.435 14 Y N 3.625 123.813 120.300 -0.187 0.000 2.360 14 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 14 Y C 0.310 175.956 175.900 -0.425 0.000 1.039 14 Y CA -1.559 56.236 58.100 -0.508 0.000 1.109 14 Y CB 2.206 40.278 38.460 -0.647 0.000 1.201 14 Y HN 0.355 nan 8.280 nan 0.000 0.458 15 T N 2.271 116.587 114.554 -0.397 0.000 2.881 15 T HA 0.640 4.990 4.350 -0.000 0.000 0.291 15 T C -0.015 174.706 174.700 0.034 0.000 0.990 15 T CA -0.841 61.231 62.100 -0.046 0.000 0.976 15 T CB 1.456 70.289 68.868 -0.058 0.000 0.970 15 T HN 0.836 nan 8.240 nan 0.000 0.438 16 G N 2.309 111.407 108.800 0.496 0.000 2.495 16 G HA2 0.719 4.678 3.960 -0.000 0.000 0.318 16 G HA3 0.719 4.678 3.960 -0.000 0.000 0.318 16 G C -1.200 173.930 174.900 0.383 0.000 1.257 16 G CA -0.758 44.677 45.100 0.558 0.000 0.962 16 G HN 0.687 nan 8.290 nan 0.000 0.483 17 L N 1.938 123.343 121.223 0.303 0.000 2.333 17 L HA 0.277 4.616 4.340 -0.000 0.000 0.280 17 L C 1.623 178.654 176.870 0.268 0.000 1.004 17 L CA -0.842 54.149 54.840 0.252 0.000 0.820 17 L CB 2.182 44.370 42.059 0.215 0.000 1.247 17 L HN 0.738 nan 8.230 nan 0.000 0.416 18 S N 1.695 117.541 115.700 0.244 0.000 2.383 18 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 18 S C 0.662 175.362 174.600 0.166 0.000 1.026 18 S CA 0.684 59.018 58.200 0.223 0.000 0.981 18 S CB 0.015 63.377 63.200 0.271 0.000 0.818 18 S HN 0.610 nan 8.310 nan 0.000 0.472 19 K N 1.458 121.936 120.400 0.130 0.000 2.507 19 K HA 0.400 4.719 4.320 -0.000 0.000 0.252 19 K C -1.546 175.091 176.600 0.062 0.000 0.943 19 K CA -0.552 55.758 56.287 0.039 0.000 0.808 19 K CB 1.627 34.130 32.500 0.006 0.000 1.142 19 K HN 0.670 nan 8.250 nan 0.000 0.426 20 H N -0.848 118.248 119.070 0.045 0.000 2.768 20 H HA 0.513 5.069 4.556 -0.000 0.000 0.371 20 H C -0.366 174.975 175.328 0.021 0.000 1.151 20 H CA -0.972 55.097 56.048 0.034 0.000 1.165 20 H CB 0.750 30.539 29.762 0.046 0.000 1.722 20 H HN 0.081 nan 8.280 nan 0.000 0.543 21 V N 1.398 121.392 119.914 0.134 0.000 3.441 21 V HA 0.055 4.175 4.120 -0.000 0.000 0.300 21 V C 0.727 176.924 176.094 0.171 0.000 1.091 21 V CA -0.610 61.739 62.300 0.082 0.000 1.099 21 V CB 0.488 32.346 31.823 0.058 0.000 1.138 21 V HN 0.861 nan 8.190 nan 0.000 0.471 22 E N 0.958 121.211 120.200 0.087 0.000 2.383 22 E HA 0.132 4.482 4.350 -0.000 0.000 0.264 22 E C -0.175 176.470 176.600 0.075 0.000 1.050 22 E CA 0.196 56.651 56.400 0.091 0.000 0.896 22 E CB 0.139 29.864 29.700 0.043 0.000 0.982 22 E HN 0.740 nan 8.360 nan 0.000 0.424 23 D N -0.231 120.204 120.400 0.059 0.000 3.099 23 D HA -0.142 4.498 4.640 -0.000 0.000 0.213 23 D C -0.837 175.465 176.300 0.004 0.000 1.121 23 D CA 0.564 54.575 54.000 0.018 0.000 0.951 23 D CB -1.252 39.553 40.800 0.010 0.000 1.102 23 D HN 0.122 nan 8.370 nan 0.000 0.423 24 V N 1.487 121.415 119.914 0.023 0.000 2.439 24 V HA 0.272 4.392 4.120 -0.000 0.000 0.277 24 V C -2.037 173.953 176.094 -0.173 0.000 1.008 24 V CA -1.260 61.025 62.300 -0.024 0.000 0.846 24 V CB 2.140 33.986 31.823 0.039 0.000 1.031 24 V HN -0.124 nan 8.190 nan 0.000 0.441 25 P HA 0.068 nan 4.420 nan 0.000 0.265 25 P C 0.823 177.901 177.300 -0.370 0.000 1.193 25 P CA 0.259 63.169 63.100 -0.317 0.000 0.765 25 P CB 1.459 33.053 31.700 -0.178 0.000 0.823 26 A N 3.935 126.445 122.820 -0.517 0.000 1.908 26 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 26 A C 0.853 178.507 177.584 0.115 0.000 1.181 26 A CA 1.234 53.176 52.037 -0.158 0.000 0.627 26 A CB -0.774 18.258 19.000 0.052 0.000 0.818 26 A HN 0.591 nan 8.150 nan 0.000 0.445 27 F N -0.826 119.094 119.950 -0.051 0.000 2.495 27 F HA 0.591 5.118 4.527 -0.000 0.000 0.327 27 F C -0.322 175.447 175.800 -0.051 0.000 1.103 27 F CA -0.891 57.102 58.000 -0.012 0.000 0.949 27 F CB 1.535 40.549 39.000 0.023 0.000 1.142 27 F HN 0.234 nan 8.300 nan 0.000 0.457 28 Q N 4.615 123.928 119.800 -0.812 0.000 2.289 28 Q HA 0.753 5.093 4.340 -0.000 0.000 0.270 28 Q C -2.098 173.427 176.000 -0.791 0.000 1.038 28 Q CA -0.882 54.578 55.803 -0.572 0.000 0.812 28 Q CB 2.055 30.598 28.738 -0.325 0.000 1.300 28 Q HN 0.911 nan 8.270 nan 0.000 0.427 29 A N 3.197 125.737 122.820 -0.467 0.000 2.401 29 A HA 0.867 5.186 4.320 -0.000 0.000 0.310 29 A C -1.649 175.723 177.584 -0.354 0.000 1.075 29 A CA -0.602 51.269 52.037 -0.277 0.000 0.746 29 A CB 1.145 20.076 19.000 -0.114 0.000 1.277 29 A HN 0.682 nan 8.150 nan 0.000 0.425 30 L N -0.737 120.286 121.223 -0.333 0.000 2.505 30 L HA 0.940 5.280 4.340 -0.000 0.000 0.259 30 L C -0.297 176.279 176.870 -0.490 0.000 0.952 30 L CA -0.319 54.132 54.840 -0.649 0.000 0.840 30 L CB 1.396 43.178 42.059 -0.463 0.000 1.358 30 L HN 1.002 nan 8.230 nan 0.000 0.409 31 G N 0.669 109.018 108.800 -0.751 0.000 2.481 31 G HA2 0.793 4.753 3.960 -0.000 0.000 0.315 31 G HA3 0.793 4.753 3.960 -0.000 0.000 0.315 31 G C -1.335 173.099 174.900 -0.777 0.000 1.231 31 G CA -0.718 44.010 45.100 -0.622 0.000 0.968 31 G HN 0.749 nan 8.290 nan 0.000 0.482 32 S N -0.564 114.962 115.700 -0.290 0.000 2.569 32 S HA 0.608 5.078 4.470 -0.000 0.000 0.280 32 S C -0.934 173.809 174.600 0.238 0.000 1.111 32 S CA -0.508 57.693 58.200 0.001 0.000 0.887 32 S CB 1.749 64.930 63.200 -0.032 0.000 1.095 32 S HN 0.495 nan 8.310 nan 0.000 0.476 33 L N 3.095 124.460 121.223 0.238 0.000 2.319 33 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 33 L C 0.207 177.230 176.870 0.255 0.000 1.005 33 L CA -0.419 54.539 54.840 0.197 0.000 0.828 33 L CB 0.963 43.089 42.059 0.111 0.000 1.227 33 L HN 0.706 nan 8.230 nan 0.000 0.415 34 N N 1.892 120.720 118.700 0.213 0.000 1.222 34 N HA -0.310 4.430 4.740 -0.000 0.000 0.134 34 N C 0.639 176.255 175.510 0.177 0.000 0.787 34 N CA 1.894 55.055 53.050 0.185 0.000 0.929 34 N CB -0.540 38.077 38.487 0.216 0.000 1.170 34 N HN 0.891 nan 8.380 nan 0.000 0.541 35 D N 1.196 121.727 120.400 0.218 0.000 2.355 35 D HA 0.068 4.708 4.640 -0.000 0.000 0.218 35 D C 0.554 176.989 176.300 0.225 0.000 1.004 35 D CA 0.553 54.677 54.000 0.205 0.000 0.880 35 D CB -0.202 40.743 40.800 0.242 0.000 0.911 35 D HN 0.480 nan 8.370 nan 0.000 0.528 36 L N 0.383 121.784 121.223 0.297 0.000 2.334 36 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 36 L C 0.267 177.254 176.870 0.195 0.000 1.036 36 L CA -0.888 54.141 54.840 0.315 0.000 0.807 36 L CB 1.923 44.316 42.059 0.556 0.000 1.231 36 L HN -0.160 nan 8.230 nan 0.000 0.438 37 Q N 1.491 121.356 119.800 0.108 0.000 2.296 37 Q HA 0.185 4.525 4.340 -0.000 0.000 0.257 37 Q C 0.000 175.947 176.000 -0.089 0.000 0.942 37 Q CA -0.314 55.434 55.803 -0.091 0.000 0.939 37 Q CB 0.881 29.537 28.738 -0.137 0.000 1.198 37 Q HN 0.610 nan 8.270 nan 0.000 0.429 38 F N 3.368 123.079 119.950 -0.399 0.000 2.731 38 F HA 0.374 4.901 4.527 -0.000 0.000 0.298 38 F C -0.413 175.284 175.800 -0.172 0.000 1.106 38 F CA -0.700 56.944 58.000 -0.592 0.000 1.329 38 F CB 0.408 38.422 39.000 -1.644 0.000 1.100 38 F HN 0.343 nan 8.300 nan 0.000 0.592 39 F N 1.299 120.756 119.950 -0.821 0.000 2.770 39 F HA 0.667 5.194 4.527 -0.000 0.000 0.313 39 F C -1.231 174.286 175.800 -0.472 0.000 1.154 39 F CA -1.891 55.747 58.000 -0.604 0.000 0.923 39 F CB 0.966 39.608 39.000 -0.598 0.000 1.301 39 F HN 0.081 nan 8.300 nan 0.000 0.449 40 R N 1.750 121.670 120.500 -0.966 0.000 2.810 40 R HA 0.826 5.166 4.340 -0.000 0.000 0.266 40 R C -2.366 173.710 176.300 -0.373 0.000 1.061 40 R CA -0.991 54.574 56.100 -0.892 0.000 0.943 40 R CB 2.384 32.404 30.300 -0.466 0.000 1.237 40 R HN 1.244 nan 8.270 nan 0.000 0.459 41 Y N 0.916 121.001 120.300 -0.359 0.000 2.452 41 Y HA 0.300 4.850 4.550 -0.000 0.000 0.323 41 Y C -2.435 173.395 175.900 -0.117 0.000 1.244 41 Y CA -0.792 57.244 58.100 -0.106 0.000 1.158 41 Y CB 1.284 39.809 38.460 0.109 0.000 1.332 41 Y HN 1.090 nan 8.280 nan 0.000 0.456 42 N N 0.802 119.195 118.700 -0.511 0.000 2.357 42 N HA 0.427 5.167 4.740 -0.000 0.000 0.284 42 N C -0.095 175.167 175.510 -0.413 0.000 1.236 42 N CA -0.318 52.551 53.050 -0.301 0.000 0.774 42 N CB 1.844 40.200 38.487 -0.218 0.000 1.534 42 N HN 0.491 nan 8.380 nan 0.000 0.478 43 S N -0.320 115.340 115.700 -0.067 0.000 2.469 43 S HA -0.225 4.245 4.470 -0.000 0.000 0.238 43 S C 1.353 175.893 174.600 -0.100 0.000 0.998 43 S CA 0.968 59.159 58.200 -0.014 0.000 0.957 43 S CB -0.331 62.929 63.200 0.099 0.000 0.764 43 S HN 0.696 nan 8.310 nan 0.000 0.514 44 K N 1.263 121.577 120.400 -0.143 0.000 2.029 44 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 44 K C 1.118 177.642 176.600 -0.127 0.000 1.042 44 K CA 1.432 57.652 56.287 -0.112 0.000 0.949 44 K CB -0.169 32.269 32.500 -0.103 0.000 0.740 44 K HN 0.256 nan 8.250 nan 0.000 0.442 45 D N 0.871 121.163 120.400 -0.180 0.000 2.317 45 D HA -0.102 4.538 4.640 -0.000 0.000 0.211 45 D C 0.181 176.360 176.300 -0.202 0.000 0.966 45 D CA 0.745 54.648 54.000 -0.163 0.000 0.876 45 D CB -0.127 40.577 40.800 -0.160 0.000 0.927 45 D HN 0.408 nan 8.370 nan 0.000 0.519 46 R N 0.188 120.470 120.500 -0.364 0.000 3.610 46 R HA -0.187 4.153 4.340 -0.000 0.000 0.274 46 R C -0.674 175.504 176.300 -0.204 0.000 1.123 46 R CA 0.916 56.785 56.100 -0.385 0.000 0.747 46 R CB -2.123 28.135 30.300 -0.070 0.000 1.149 46 R HN -0.024 nan 8.270 nan 0.000 0.471 47 K N 0.939 121.169 120.400 -0.283 0.000 2.397 47 K HA 0.319 4.639 4.320 -0.000 0.000 0.253 47 K C -0.700 175.991 176.600 0.152 0.000 0.932 47 K CA -0.927 55.369 56.287 0.015 0.000 0.795 47 K CB 2.234 34.722 32.500 -0.020 0.000 1.159 47 K HN 0.161 nan 8.250 nan 0.000 0.424 48 S N 2.978 118.887 115.700 0.349 0.000 2.416 48 S HA 0.194 4.664 4.470 -0.000 0.000 0.287 48 S C -0.304 174.292 174.600 -0.007 0.000 1.139 48 S CA -0.423 58.001 58.200 0.374 0.000 1.058 48 S CB 0.313 63.793 63.200 0.466 0.000 0.967 48 S HN 0.300 nan 8.310 nan 0.000 0.495 49 Q N 4.127 123.841 119.800 -0.143 0.000 2.333 49 Q HA 0.419 4.759 4.340 -0.000 0.000 0.267 49 Q C -2.422 173.251 176.000 -0.544 0.000 1.012 49 Q CA -2.321 53.248 55.803 -0.390 0.000 0.824 49 Q CB 1.973 30.588 28.738 -0.205 0.000 1.290 49 Q HN 0.353 nan 8.270 nan 0.000 0.449 50 P HA 0.121 nan 4.420 nan 0.000 0.272 50 P C -0.854 176.380 177.300 -0.110 0.000 1.240 50 P CA 0.074 62.921 63.100 -0.421 0.000 0.791 50 P CB 1.104 32.706 31.700 -0.163 0.000 0.978 51 M N -0.723 118.920 119.600 0.071 0.000 2.716 51 M HA 0.446 4.926 4.480 -0.000 0.000 0.278 51 M C 0.863 177.317 176.300 0.257 0.000 1.281 51 M CA -0.310 55.044 55.300 0.090 0.000 0.814 51 M CB 1.891 34.481 32.600 -0.016 0.000 1.719 51 M HN 0.680 nan 8.290 nan 0.000 0.457 52 G N 0.736 109.632 108.800 0.159 0.000 2.652 52 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.318 52 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.318 52 G C 0.501 175.469 174.900 0.115 0.000 1.295 52 G CA 0.607 45.800 45.100 0.155 0.000 0.999 52 G HN 0.699 nan 8.290 nan 0.000 0.548 53 L N -0.423 120.806 121.223 0.011 0.000 2.275 53 L HA 0.005 4.345 4.340 -0.000 0.000 0.215 53 L C 2.691 179.453 176.870 -0.180 0.000 1.119 53 L CA 1.092 55.814 54.840 -0.197 0.000 0.790 53 L CB -0.287 41.487 42.059 -0.475 0.000 0.919 53 L HN 0.589 nan 8.230 nan 0.000 0.443 54 W N 0.018 121.363 121.300 0.075 0.000 2.800 54 W HA -0.017 4.643 4.660 -0.000 0.000 0.249 54 W C 2.388 178.985 176.519 0.130 0.000 1.294 54 W CA 0.140 57.558 57.345 0.121 0.000 1.402 54 W CB -0.272 29.302 29.460 0.189 0.000 1.126 54 W HN 0.223 nan 8.180 nan 0.000 0.652 55 R N 0.714 121.369 120.500 0.259 0.000 2.105 55 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 55 R C 1.594 177.988 176.300 0.156 0.000 1.135 55 R CA 1.363 57.564 56.100 0.170 0.000 0.967 55 R CB -0.147 30.207 30.300 0.090 0.000 0.861 55 R HN 0.249 nan 8.270 nan 0.000 0.442 56 Q N -0.210 119.657 119.800 0.112 0.000 2.222 56 Q HA 0.137 4.477 4.340 -0.000 0.000 0.206 56 Q C -0.841 175.220 176.000 0.102 0.000 0.877 56 Q CA -0.180 55.675 55.803 0.087 0.000 0.958 56 Q CB 1.363 30.122 28.738 0.035 0.000 1.075 56 Q HN 0.046 nan 8.270 nan 0.000 0.483 57 V N 1.635 121.646 119.914 0.163 0.000 2.394 57 V HA 0.232 4.352 4.120 -0.000 0.000 0.282 57 V C 0.167 176.393 176.094 0.219 0.000 1.031 57 V CA -0.464 61.947 62.300 0.186 0.000 0.881 57 V CB 1.632 33.592 31.823 0.229 0.000 0.982 57 V HN 0.104 nan 8.190 nan 0.000 0.451 58 E N 2.405 122.718 120.200 0.190 0.000 2.207 58 E HA 0.580 4.930 4.350 -0.000 0.000 0.270 58 E C 1.006 177.697 176.600 0.152 0.000 0.927 58 E CA 0.280 56.767 56.400 0.144 0.000 0.799 58 E CB 1.822 31.595 29.700 0.120 0.000 1.172 58 E HN 0.882 nan 8.360 nan 0.000 0.404 59 G N 2.140 110.945 108.800 0.009 0.000 2.234 59 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.260 59 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.260 59 G C 0.958 175.579 174.900 -0.465 0.000 0.987 59 G CA 0.828 45.914 45.100 -0.024 0.000 0.625 59 G HN 0.553 nan 8.290 nan 0.000 0.532 60 M N -0.250 118.874 119.600 -0.794 0.000 2.086 60 M HA 0.229 4.709 4.480 -0.000 0.000 0.261 60 M C 0.888 176.743 176.300 -0.741 0.000 1.067 60 M CA 2.328 56.861 55.300 -1.278 0.000 1.116 60 M CB 0.098 32.265 32.600 -0.722 0.000 1.348 60 M HN 0.265 nan 8.290 nan 0.000 0.407 61 E N 0.202 119.915 120.200 -0.811 0.000 2.366 61 E HA 0.172 4.522 4.350 -0.000 0.000 0.278 61 E C -1.778 174.203 176.600 -1.031 0.000 0.923 61 E CA -0.642 55.208 56.400 -0.917 0.000 0.761 61 E CB 1.374 30.300 29.700 -1.289 0.000 1.231 61 E HN 0.091 nan 8.360 nan 0.000 0.443 62 D N 3.451 123.500 120.400 -0.586 0.000 2.402 62 D HA 0.083 4.723 4.640 -0.000 0.000 0.235 62 D C 0.218 176.389 176.300 -0.215 0.000 1.226 62 D CA -0.133 53.665 54.000 -0.336 0.000 0.918 62 D CB -0.019 40.688 40.800 -0.154 0.000 1.043 62 D HN 0.551 nan 8.370 nan 0.000 0.506 63 W N 3.030 124.344 121.300 0.024 0.000 2.392 63 W HA -0.110 4.550 4.660 -0.000 0.000 0.279 63 W C 2.092 178.648 176.519 0.062 0.000 1.225 63 W CA -0.100 57.274 57.345 0.047 0.000 1.233 63 W CB 0.260 29.761 29.460 0.067 0.000 1.122 63 W HN 0.316 nan 8.180 nan 0.000 0.561 64 K N 0.358 120.902 120.400 0.239 0.000 2.007 64 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 64 K C 2.010 178.689 176.600 0.131 0.000 1.047 64 K CA 1.461 57.848 56.287 0.166 0.000 0.937 64 K CB -0.605 31.959 32.500 0.108 0.000 0.718 64 K HN 0.143 nan 8.250 nan 0.000 0.438 65 Q N 1.232 121.082 119.800 0.083 0.000 2.170 65 Q HA -0.224 4.116 4.340 -0.000 0.000 0.203 65 Q C 1.505 177.546 176.000 0.069 0.000 0.976 65 Q CA 1.871 57.706 55.803 0.053 0.000 0.858 65 Q CB 0.002 28.746 28.738 0.010 0.000 0.907 65 Q HN 0.214 nan 8.270 nan 0.000 0.433 66 D N -0.581 119.883 120.400 0.107 0.000 2.117 66 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 66 D C 1.796 178.182 176.300 0.144 0.000 0.982 66 D CA 1.388 55.462 54.000 0.124 0.000 0.828 66 D CB -0.021 40.908 40.800 0.216 0.000 0.967 66 D HN 0.152 nan 8.370 nan 0.000 0.464 67 S N -0.127 115.708 115.700 0.224 0.000 2.402 67 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 67 S C 1.850 176.559 174.600 0.182 0.000 1.030 67 S CA 0.917 59.283 58.200 0.277 0.000 1.003 67 S CB -0.246 63.121 63.200 0.279 0.000 0.813 67 S HN 0.366 nan 8.310 nan 0.000 0.477 68 Q N 0.476 120.343 119.800 0.111 0.000 2.016 68 Q HA -0.004 4.336 4.340 -0.000 0.000 0.200 68 Q C 2.350 178.358 176.000 0.013 0.000 0.978 68 Q CA 0.816 56.657 55.803 0.063 0.000 0.833 68 Q CB -0.931 27.835 28.738 0.046 0.000 0.895 68 Q HN 0.476 nan 8.270 nan 0.000 0.427 69 L N 1.607 122.831 121.223 0.000 0.000 2.043 69 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 69 L C 2.151 178.963 176.870 -0.098 0.000 1.075 69 L CA 1.860 56.678 54.840 -0.037 0.000 0.752 69 L CB -0.594 41.452 42.059 -0.022 0.000 0.891 69 L HN 0.117 nan 8.230 nan 0.000 0.432 70 Q N -0.203 119.492 119.800 -0.174 0.000 2.046 70 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 70 Q C 2.319 178.080 176.000 -0.399 0.000 0.975 70 Q CA 1.649 57.181 55.803 -0.452 0.000 0.836 70 Q CB -0.549 27.494 28.738 -1.157 0.000 0.896 70 Q HN 0.428 nan 8.270 nan 0.000 0.428 71 K N 1.236 121.546 120.400 -0.149 0.000 2.152 71 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 71 K C 1.802 178.339 176.600 -0.105 0.000 1.048 71 K CA 1.380 57.657 56.287 -0.017 0.000 0.933 71 K CB -0.523 32.026 32.500 0.081 0.000 0.721 71 K HN 0.152 nan 8.250 nan 0.000 0.447 72 A N 1.225 123.985 122.820 -0.100 0.000 1.835 72 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 72 A C 2.072 179.577 177.584 -0.131 0.000 1.199 72 A CA 1.685 53.667 52.037 -0.092 0.000 0.615 72 A CB -0.564 18.394 19.000 -0.070 0.000 0.838 72 A HN 0.289 nan 8.150 nan 0.000 0.444 73 R N -0.185 120.226 120.500 -0.147 0.000 2.113 73 R HA -0.236 4.104 4.340 -0.000 0.000 0.244 73 R C 2.153 178.286 176.300 -0.279 0.000 1.142 73 R CA 1.753 57.782 56.100 -0.117 0.000 0.953 73 R CB -0.948 29.322 30.300 -0.051 0.000 0.860 73 R HN 0.856 nan 8.270 nan 0.000 0.438 74 E N 0.962 120.795 120.200 -0.612 0.000 2.033 74 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 74 E C 1.429 177.773 176.600 -0.427 0.000 1.011 74 E CA 1.815 57.588 56.400 -1.044 0.000 0.815 74 E CB -0.019 29.175 29.700 -0.844 0.000 0.755 74 E HN 0.231 nan 8.360 nan 0.000 0.451 75 D N 0.423 120.686 120.400 -0.229 0.000 2.149 75 D HA -0.207 4.432 4.640 -0.000 0.000 0.194 75 D C 2.123 178.395 176.300 -0.047 0.000 1.001 75 D CA 1.475 55.416 54.000 -0.099 0.000 0.849 75 D CB -0.341 40.419 40.800 -0.068 0.000 0.939 75 D HN 0.370 nan 8.370 nan 0.000 0.449 76 I N -0.125 120.421 120.570 -0.039 0.000 2.163 76 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 76 I C 2.339 178.514 176.117 0.097 0.000 1.081 76 I CA 0.639 61.944 61.300 0.009 0.000 1.353 76 I CB -0.353 37.642 38.000 -0.008 0.000 1.054 76 I HN -0.123 nan 8.210 nan 0.000 0.407 77 F N 1.506 121.466 119.950 0.017 0.000 2.065 77 F HA -0.306 4.221 4.527 -0.000 0.000 0.298 77 F C 2.604 178.492 175.800 0.147 0.000 1.112 77 F CA 1.841 59.951 58.000 0.183 0.000 1.212 77 F CB -0.136 39.056 39.000 0.320 0.000 0.975 77 F HN -0.061 nan 8.300 nan 0.000 0.476 78 M N 0.171 119.943 119.600 0.286 0.000 2.149 78 M HA -0.222 4.258 4.480 -0.000 0.000 0.261 78 M C 2.187 178.527 176.300 0.067 0.000 1.064 78 M CA 1.678 57.099 55.300 0.201 0.000 1.102 78 M CB -1.595 31.099 32.600 0.156 0.000 1.369 78 M HN 0.396 nan 8.290 nan 0.000 0.408 79 E N -0.182 120.036 120.200 0.029 0.000 2.077 79 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 79 E C 1.656 178.228 176.600 -0.047 0.000 0.989 79 E CA 1.721 58.119 56.400 -0.003 0.000 0.800 79 E CB 0.154 29.850 29.700 -0.007 0.000 0.746 79 E HN 0.418 nan 8.360 nan 0.000 0.452 80 T N 1.855 116.363 114.554 -0.077 0.000 2.708 80 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 80 T C 1.785 176.342 174.700 -0.239 0.000 1.037 80 T CA 1.248 63.248 62.100 -0.167 0.000 1.146 80 T CB -0.340 68.414 68.868 -0.190 0.000 0.865 80 T HN 0.153 nan 8.240 nan 0.000 0.435 81 L N 1.646 122.746 121.223 -0.206 0.000 2.042 81 L HA -0.054 4.285 4.340 -0.000 0.000 0.210 81 L C 2.288 179.118 176.870 -0.066 0.000 1.076 81 L CA 1.957 56.721 54.840 -0.126 0.000 0.749 81 L CB -0.718 41.355 42.059 0.023 0.000 0.893 81 L HN 0.123 nan 8.230 nan 0.000 0.432 82 K N -0.656 119.728 120.400 -0.027 0.000 2.009 82 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 82 K C 1.813 178.382 176.600 -0.051 0.000 1.049 82 K CA 1.962 58.245 56.287 -0.005 0.000 0.929 82 K CB -0.243 32.262 32.500 0.008 0.000 0.714 82 K HN 0.437 nan 8.250 nan 0.000 0.440 83 D N 0.814 121.157 120.400 -0.094 0.000 2.087 83 D HA -0.205 4.434 4.640 -0.000 0.000 0.192 83 D C 2.031 178.240 176.300 -0.151 0.000 0.993 83 D CA 1.634 55.565 54.000 -0.115 0.000 0.828 83 D CB -0.375 40.338 40.800 -0.144 0.000 0.968 83 D HN 0.309 nan 8.370 nan 0.000 0.448 84 I N 0.928 121.338 120.570 -0.268 0.000 2.113 84 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 84 I C 2.546 178.540 176.117 -0.206 0.000 1.064 84 I CA 0.895 61.960 61.300 -0.391 0.000 1.320 84 I CB -0.426 37.100 38.000 -0.790 0.000 1.028 84 I HN -0.101 nan 8.210 nan 0.000 0.406 85 V N 0.363 120.201 119.914 -0.128 0.000 2.469 85 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 85 V C 2.426 178.544 176.094 0.039 0.000 1.064 85 V CA 1.925 64.218 62.300 -0.012 0.000 1.066 85 V CB -0.637 31.212 31.823 0.045 0.000 0.667 85 V HN 0.381 nan 8.190 nan 0.000 0.461 86 E N -0.667 119.530 120.200 -0.005 0.000 2.046 86 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 86 E C 1.993 178.570 176.600 -0.038 0.000 0.982 86 E CA 1.056 57.449 56.400 -0.011 0.000 0.800 86 E CB -0.481 29.200 29.700 -0.032 0.000 0.756 86 E HN 0.682 nan 8.360 nan 0.000 0.449 87 Y N -0.559 119.597 120.300 -0.241 0.000 2.228 87 Y HA -0.289 4.261 4.550 -0.000 0.000 0.285 87 Y C 1.070 176.731 175.900 -0.398 0.000 1.178 87 Y CA 1.680 59.550 58.100 -0.383 0.000 1.202 87 Y CB -0.149 37.950 38.460 -0.602 0.000 0.974 87 Y HN 0.151 nan 8.280 nan 0.000 0.527 88 Y N 0.490 120.865 120.300 0.125 0.000 2.462 88 Y HA 0.086 4.635 4.550 -0.000 0.000 0.261 88 Y C 1.754 177.662 175.900 0.013 0.000 1.146 88 Y CA 0.343 58.493 58.100 0.083 0.000 1.283 88 Y CB -0.431 38.097 38.460 0.113 0.000 1.090 88 Y HN 0.364 nan 8.280 nan 0.000 0.526 89 N N 0.921 119.682 118.700 0.102 0.000 2.857 89 N HA -0.292 4.448 4.740 -0.000 0.000 0.242 89 N C -0.237 175.332 175.510 0.099 0.000 0.983 89 N CA 1.361 54.448 53.050 0.063 0.000 0.934 89 N CB -1.644 36.859 38.487 0.027 0.000 1.115 89 N HN 0.479 nan 8.380 nan 0.000 0.593 90 D N 0.922 121.412 120.400 0.149 0.000 2.619 90 D HA 0.301 4.941 4.640 -0.000 0.000 0.224 90 D C 1.139 177.565 176.300 0.211 0.000 1.133 90 D CA 0.360 54.464 54.000 0.173 0.000 1.017 90 D CB -0.075 40.848 40.800 0.205 0.000 1.077 90 D HN 0.371 nan 8.370 nan 0.000 0.503 91 S N 1.035 116.829 115.700 0.157 0.000 2.575 91 S HA 0.040 4.510 4.470 -0.000 0.000 0.215 91 S C 1.411 176.102 174.600 0.152 0.000 0.966 91 S CA -0.403 57.895 58.200 0.163 0.000 0.911 91 S CB 0.052 63.313 63.200 0.101 0.000 0.780 91 S HN 0.295 nan 8.310 nan 0.000 0.514 92 N N 1.960 120.739 118.700 0.131 0.000 2.494 92 N HA 0.114 4.854 4.740 -0.000 0.000 0.182 92 N C 0.844 176.396 175.510 0.069 0.000 1.076 92 N CA 0.625 53.725 53.050 0.084 0.000 0.908 92 N CB 0.068 38.593 38.487 0.063 0.000 0.967 92 N HN 0.609 nan 8.380 nan 0.000 0.449 93 G N -0.161 108.701 108.800 0.103 0.000 2.491 93 G HA2 0.380 4.340 3.960 -0.000 0.000 0.327 93 G HA3 0.380 4.340 3.960 -0.000 0.000 0.327 93 G C -0.438 174.383 174.900 -0.132 0.000 1.189 93 G CA -0.392 44.681 45.100 -0.046 0.000 0.956 93 G HN 0.125 nan 8.290 nan 0.000 0.491 94 S N -0.395 115.152 115.700 -0.256 0.000 2.537 94 S HA 0.577 5.047 4.470 -0.000 0.000 0.275 94 S C -0.445 173.891 174.600 -0.439 0.000 1.272 94 S CA -0.607 57.484 58.200 -0.182 0.000 1.050 94 S CB 0.923 64.069 63.200 -0.091 0.000 0.961 94 S HN 0.631 nan 8.310 nan 0.000 0.496 95 H N 0.422 119.528 119.070 0.061 0.000 2.946 95 H HA 0.664 5.220 4.556 -0.000 0.000 0.365 95 H C -1.104 174.255 175.328 0.051 0.000 1.197 95 H CA -0.721 55.336 56.048 0.015 0.000 1.131 95 H CB 2.044 31.869 29.762 0.104 0.000 1.849 95 H HN 0.565 nan 8.280 nan 0.000 0.555 96 V N 2.252 122.227 119.914 0.102 0.000 2.789 96 V HA 0.307 4.427 4.120 -0.000 0.000 0.311 96 V C -0.761 175.465 176.094 0.220 0.000 1.073 96 V CA -0.811 61.583 62.300 0.156 0.000 0.921 96 V CB 2.519 34.402 31.823 0.100 0.000 1.009 96 V HN 0.389 nan 8.190 nan 0.000 0.426 97 L N 3.785 125.221 121.223 0.356 0.000 2.381 97 L HA 0.711 5.051 4.340 -0.000 0.000 0.274 97 L C -0.691 176.581 176.870 0.669 0.000 0.988 97 L CA 0.034 55.126 54.840 0.420 0.000 0.824 97 L CB 2.007 44.166 42.059 0.167 0.000 1.263 97 L HN 0.791 nan 8.230 nan 0.000 0.410 98 Q N 3.148 123.354 119.800 0.678 0.000 2.321 98 Q HA 0.772 5.112 4.340 -0.000 0.000 0.270 98 Q C -0.482 175.979 176.000 0.769 0.000 1.032 98 Q CA -0.568 55.647 55.803 0.686 0.000 0.784 98 Q CB 2.307 31.290 28.738 0.408 0.000 1.264 98 Q HN 0.877 nan 8.270 nan 0.000 0.448 99 G N 1.618 110.841 108.800 0.706 0.000 2.461 99 G HA2 0.686 4.646 3.960 -0.000 0.000 0.323 99 G HA3 0.686 4.646 3.960 -0.000 0.000 0.323 99 G C -1.302 173.748 174.900 0.249 0.000 1.229 99 G CA -0.559 44.773 45.100 0.386 0.000 0.941 99 G HN 0.466 nan 8.290 nan 0.000 0.477 100 R N 1.382 122.050 120.500 0.279 0.000 2.538 100 R HA 0.663 5.003 4.340 -0.000 0.000 0.292 100 R C -1.605 174.968 176.300 0.454 0.000 1.008 100 R CA -0.767 55.495 56.100 0.271 0.000 0.896 100 R CB 1.112 31.626 30.300 0.357 0.000 1.187 100 R HN 0.590 nan 8.270 nan 0.000 0.440 101 F N 0.932 120.975 119.950 0.156 0.000 2.654 101 F HA 0.913 5.439 4.527 -0.000 0.000 0.308 101 F C -0.510 174.959 175.800 -0.553 0.000 1.108 101 F CA -0.444 57.392 58.000 -0.274 0.000 0.957 101 F CB 1.704 40.257 39.000 -0.745 0.000 1.309 101 F HN 0.730 nan 8.300 nan 0.000 0.446 102 G N -0.508 107.572 108.800 -1.199 0.000 2.321 102 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 102 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 102 G C -1.740 172.710 174.900 -0.749 0.000 1.287 102 G CA -0.297 44.342 45.100 -0.769 0.000 0.846 102 G HN 1.817 nan 8.290 nan 0.000 0.508 103 c N -1.315 117.150 118.600 -0.224 0.000 3.323 103 c HA 1.035 5.605 4.570 -0.000 0.000 0.324 103 c C -0.854 173.293 174.090 0.096 0.000 1.428 103 c CA -0.651 55.646 56.329 -0.053 0.000 1.368 103 c CB 1.199 43.648 42.510 -0.103 0.000 1.731 103 c HN 1.365 nan 8.230 nan 0.000 0.455 104 E N 0.754 121.022 120.200 0.113 0.000 2.407 104 E HA 0.776 5.126 4.350 -0.000 0.000 0.279 104 E C -1.415 175.254 176.600 0.115 0.000 1.012 104 E CA -0.843 55.642 56.400 0.142 0.000 0.800 104 E CB 2.015 31.823 29.700 0.180 0.000 1.276 104 E HN 1.115 nan 8.360 nan 0.000 0.452 105 I N -2.115 118.540 120.570 0.142 0.000 2.769 105 I HA 0.676 4.846 4.170 -0.000 0.000 0.298 105 I C -1.223 174.995 176.117 0.170 0.000 1.128 105 I CA -0.816 60.558 61.300 0.124 0.000 1.031 105 I CB 2.504 40.555 38.000 0.086 0.000 1.235 105 I HN 0.675 nan 8.210 nan 0.000 0.423 106 E N 4.732 125.008 120.200 0.127 0.000 2.316 106 E HA 0.340 4.690 4.350 -0.000 0.000 0.254 106 E C -1.158 175.503 176.600 0.101 0.000 0.902 106 E CA -0.462 56.013 56.400 0.125 0.000 0.801 106 E CB 0.623 30.373 29.700 0.082 0.000 1.270 106 E HN 0.827 nan 8.360 nan 0.000 0.414 107 N N 3.781 122.555 118.700 0.123 0.000 2.862 107 N HA -0.195 4.544 4.740 -0.000 0.000 0.246 107 N C 0.031 175.576 175.510 0.058 0.000 1.111 107 N CA 0.887 53.988 53.050 0.084 0.000 0.688 107 N CB -1.544 36.979 38.487 0.059 0.000 1.018 107 N HN 0.859 nan 8.380 nan 0.000 0.556 108 N N -0.867 117.867 118.700 0.055 0.000 2.857 108 N HA -0.233 4.507 4.740 -0.000 0.000 0.242 108 N C -0.478 175.045 175.510 0.021 0.000 0.983 108 N CA 1.807 54.868 53.050 0.017 0.000 0.934 108 N CB -0.407 38.081 38.487 0.001 0.000 1.115 108 N HN 0.581 nan 8.380 nan 0.000 0.593 109 R N 0.472 120.995 120.500 0.037 0.000 2.255 109 R HA 0.356 4.695 4.340 -0.000 0.000 0.326 109 R C -0.366 175.959 176.300 0.042 0.000 0.986 109 R CA -0.399 55.720 56.100 0.032 0.000 0.847 109 R CB 0.973 31.292 30.300 0.032 0.000 1.111 109 R HN 0.098 nan 8.270 nan 0.000 0.452 110 S N 1.594 117.313 115.700 0.031 0.000 2.885 110 S HA -0.072 4.398 4.470 -0.000 0.000 0.334 110 S C 0.782 175.414 174.600 0.053 0.000 1.224 110 S CA 0.156 58.379 58.200 0.037 0.000 1.080 110 S CB 0.416 63.629 63.200 0.021 0.000 0.801 110 S HN 0.597 nan 8.310 nan 0.000 0.510 111 S N 2.159 117.902 115.700 0.072 0.000 2.556 111 S HA 0.453 4.923 4.470 -0.000 0.000 0.216 111 S C 0.922 175.579 174.600 0.094 0.000 0.970 111 S CA 0.104 58.352 58.200 0.079 0.000 0.912 111 S CB 0.312 63.565 63.200 0.088 0.000 0.790 111 S HN 1.090 nan 8.310 nan 0.000 0.504 112 G N 0.142 109.004 108.800 0.104 0.000 2.361 112 G HA2 0.522 4.482 3.960 -0.000 0.000 0.305 112 G HA3 0.522 4.482 3.960 -0.000 0.000 0.305 112 G C -1.760 173.236 174.900 0.161 0.000 1.367 112 G CA -0.280 44.902 45.100 0.137 0.000 0.951 112 G HN 0.658 nan 8.290 nan 0.000 0.615 113 A N -0.932 122.015 122.820 0.212 0.000 2.601 113 A HA 1.109 5.428 4.320 -0.000 0.000 0.291 113 A C -1.195 176.587 177.584 0.330 0.000 1.075 113 A CA 0.006 52.139 52.037 0.160 0.000 0.671 113 A CB 1.273 20.304 19.000 0.052 0.000 1.277 113 A HN 2.364 nan 8.150 nan 0.000 0.417 114 F N -2.578 117.518 119.950 0.243 0.000 2.693 114 F HA 0.892 5.419 4.527 -0.000 0.000 0.309 114 F C -1.632 174.449 175.800 0.468 0.000 1.129 114 F CA -1.200 56.988 58.000 0.313 0.000 0.948 114 F CB 1.340 40.489 39.000 0.249 0.000 1.315 114 F HN 0.733 nan 8.300 nan 0.000 0.447 115 W N 3.581 125.159 121.300 0.463 0.000 3.268 115 W HA 0.561 5.221 4.660 -0.000 0.000 0.330 115 W C -2.006 174.821 176.519 0.513 0.000 1.074 115 W CA -1.238 56.371 57.345 0.441 0.000 1.263 115 W CB 2.067 31.706 29.460 0.297 0.000 1.250 115 W HN 0.900 nan 8.180 nan 0.000 0.425 116 K N 3.852 124.743 120.400 0.817 0.000 2.532 116 K HA 0.616 4.936 4.320 -0.000 0.000 0.265 116 K C -1.912 174.887 176.600 0.331 0.000 0.948 116 K CA -0.504 56.134 56.287 0.586 0.000 0.842 116 K CB 2.393 35.109 32.500 0.360 0.000 1.392 116 K HN 0.185 nan 8.250 nan 0.000 0.436 117 Y N 0.780 121.287 120.300 0.345 0.000 2.499 117 Y HA 0.451 5.001 4.550 -0.000 0.000 0.347 117 Y C -1.176 174.752 175.900 0.047 0.000 0.987 117 Y CA -0.595 57.719 58.100 0.357 0.000 1.044 117 Y CB 1.744 40.474 38.460 0.450 0.000 1.245 117 Y HN 0.370 nan 8.280 nan 0.000 0.461 118 Y N 1.689 122.306 120.300 0.528 0.000 2.326 118 Y HA 0.317 4.867 4.550 -0.000 0.000 0.329 118 Y C -1.120 175.002 175.900 0.371 0.000 0.973 118 Y CA -1.256 57.082 58.100 0.396 0.000 1.162 118 Y CB 1.075 39.693 38.460 0.263 0.000 1.147 118 Y HN 0.526 nan 8.280 nan 0.000 0.456 119 Y N 4.078 124.580 120.300 0.337 0.000 2.341 119 Y HA 0.322 4.872 4.550 -0.000 0.000 0.340 119 Y C 0.187 176.213 175.900 0.210 0.000 0.997 119 Y CA -1.190 57.023 58.100 0.187 0.000 1.149 119 Y CB 0.536 39.045 38.460 0.083 0.000 1.171 119 Y HN 0.735 nan 8.280 nan 0.000 0.494 120 D N 4.831 125.043 120.400 -0.313 0.000 2.697 120 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 120 D C 1.283 177.564 176.300 -0.032 0.000 1.167 120 D CA 1.809 55.659 54.000 -0.250 0.000 0.656 120 D CB -1.101 39.428 40.800 -0.452 0.000 1.025 120 D HN 1.145 nan 8.370 nan 0.000 0.419 121 G N -0.783 108.061 108.800 0.073 0.000 2.377 121 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.250 121 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.250 121 G C 0.551 175.565 174.900 0.190 0.000 1.039 121 G CA 0.965 46.120 45.100 0.091 0.000 0.625 121 G HN 0.544 nan 8.290 nan 0.000 0.526 122 K N 1.237 121.763 120.400 0.209 0.000 2.154 122 K HA 0.429 4.749 4.320 -0.000 0.000 0.264 122 K C -0.558 176.246 176.600 0.339 0.000 1.008 122 K CA -0.573 55.856 56.287 0.236 0.000 0.937 122 K CB 0.484 33.104 32.500 0.200 0.000 1.002 122 K HN 0.146 nan 8.250 nan 0.000 0.469 123 D N 1.236 121.756 120.400 0.199 0.000 2.417 123 D HA -0.019 4.620 4.640 -0.000 0.000 0.250 123 D C -0.068 176.377 176.300 0.242 0.000 1.166 123 D CA 0.384 54.393 54.000 0.014 0.000 0.881 123 D CB 0.399 40.911 40.800 -0.480 0.000 1.164 123 D HN 0.421 nan 8.370 nan 0.000 0.467 124 Y N 3.033 123.455 120.300 0.204 0.000 2.488 124 Y HA 0.418 4.968 4.550 -0.000 0.000 0.262 124 Y C 0.162 176.268 175.900 0.344 0.000 1.108 124 Y CA 0.154 58.408 58.100 0.257 0.000 1.299 124 Y CB 0.495 39.073 38.460 0.198 0.000 1.231 124 Y HN 0.415 nan 8.280 nan 0.000 0.507 125 I N 0.553 121.405 120.570 0.469 0.000 2.894 125 I HA 0.321 4.491 4.170 -0.000 0.000 0.302 125 I C -1.622 174.903 176.117 0.680 0.000 1.188 125 I CA -0.738 60.767 61.300 0.342 0.000 1.014 125 I CB 2.250 40.273 38.000 0.039 0.000 1.242 125 I HN 0.289 nan 8.210 nan 0.000 0.430 126 E N 5.104 125.689 120.200 0.643 0.000 2.331 126 E HA 0.291 4.641 4.350 -0.000 0.000 0.275 126 E C -2.088 174.793 176.600 0.469 0.000 0.895 126 E CA -0.647 56.160 56.400 0.679 0.000 0.753 126 E CB 2.295 32.382 29.700 0.646 0.000 1.216 126 E HN 0.441 nan 8.360 nan 0.000 0.434 127 F N 3.988 123.912 119.950 -0.042 0.000 2.408 127 F HA 0.381 4.908 4.527 -0.000 0.000 0.344 127 F C -0.310 175.331 175.800 -0.264 0.000 1.112 127 F CA -0.662 56.915 58.000 -0.705 0.000 1.096 127 F CB 1.003 39.044 39.000 -1.599 0.000 1.129 127 F HN 0.357 nan 8.300 nan 0.000 0.486 128 N N 6.332 124.447 118.700 -0.975 0.000 2.546 128 N HA 0.079 4.819 4.740 -0.000 0.000 0.238 128 N C 0.772 175.687 175.510 -0.992 0.000 0.984 128 N CA -0.131 52.527 53.050 -0.653 0.000 0.935 128 N CB 1.126 39.387 38.487 -0.377 0.000 1.122 128 N HN 0.923 nan 8.380 nan 0.000 0.510 129 K N 2.771 122.826 120.400 -0.574 0.000 2.152 129 K HA -0.084 4.235 4.320 -0.000 0.000 0.206 129 K C 0.365 176.869 176.600 -0.159 0.000 1.048 129 K CA 1.241 57.389 56.287 -0.232 0.000 0.933 129 K CB 0.297 32.853 32.500 0.093 0.000 0.721 129 K HN 0.430 nan 8.250 nan 0.000 0.447 130 E N 0.764 120.874 120.200 -0.151 0.000 2.516 130 E HA -0.107 4.243 4.350 -0.000 0.000 0.199 130 E C 1.808 178.351 176.600 -0.095 0.000 1.069 130 E CA 0.827 57.175 56.400 -0.086 0.000 0.876 130 E CB -0.002 29.665 29.700 -0.055 0.000 0.843 130 E HN 0.676 nan 8.360 nan 0.000 0.530 131 I N -1.339 119.138 120.570 -0.155 0.000 3.194 131 I HA 0.213 4.382 4.170 -0.000 0.000 0.271 131 I C -1.324 174.753 176.117 -0.066 0.000 1.150 131 I CA -0.357 60.879 61.300 -0.107 0.000 1.440 131 I CB -1.007 36.920 38.000 -0.121 0.000 1.276 131 I HN -0.142 nan 8.210 nan 0.000 0.457 132 P HA 0.742 nan 4.420 nan 0.000 0.301 132 P C -1.105 176.071 177.300 -0.207 0.000 1.361 132 P CA -0.230 62.739 63.100 -0.219 0.000 0.994 132 P CB 3.044 34.736 31.700 -0.013 0.000 1.234 133 A N 0.962 123.455 122.820 -0.544 0.000 2.511 133 A HA 0.639 4.959 4.320 -0.000 0.000 0.293 133 A C -2.201 175.128 177.584 -0.424 0.000 1.098 133 A CA -0.821 51.091 52.037 -0.209 0.000 0.643 133 A CB 0.424 19.393 19.000 -0.051 0.000 1.302 133 A HN 0.459 nan 8.150 nan 0.000 0.446 134 W N -0.197 121.138 121.300 0.058 0.000 2.512 134 W HA 0.590 5.250 4.660 -0.000 0.000 0.335 134 W C -0.448 176.012 176.519 -0.097 0.000 1.088 134 W CA -0.358 57.035 57.345 0.081 0.000 1.236 134 W CB 1.904 31.471 29.460 0.179 0.000 1.307 134 W HN 0.432 nan 8.180 nan 0.000 0.567 135 V N 4.781 124.741 119.914 0.077 0.000 2.384 135 V HA 0.402 4.522 4.120 -0.000 0.000 0.287 135 V C -1.921 173.884 176.094 -0.481 0.000 1.020 135 V CA -2.213 59.944 62.300 -0.238 0.000 0.850 135 V CB 1.259 32.880 31.823 -0.337 0.000 0.987 135 V HN 0.278 nan 8.190 nan 0.000 0.436 136 P HA 0.479 nan 4.420 nan 0.000 0.284 136 P C -0.587 176.296 177.300 -0.695 0.000 1.258 136 P CA -0.230 62.552 63.100 -0.530 0.000 0.824 136 P CB 1.848 33.324 31.700 -0.374 0.000 1.038 137 F N -1.363 118.477 119.950 -0.184 0.000 2.754 137 F HA 0.215 4.742 4.527 -0.000 0.000 0.316 137 F C 0.955 176.689 175.800 -0.110 0.000 0.959 137 F CA 0.171 58.114 58.000 -0.095 0.000 1.148 137 F CB 0.232 39.212 39.000 -0.033 0.000 0.951 137 F HN 0.192 nan 8.300 nan 0.000 0.625 138 D N 2.264 122.634 120.400 -0.050 0.000 2.185 138 D HA 0.188 4.828 4.640 -0.000 0.000 0.247 138 D C -1.857 174.317 176.300 -0.210 0.000 1.027 138 D CA -2.132 51.827 54.000 -0.068 0.000 0.861 138 D CB 2.517 43.311 40.800 -0.011 0.000 1.202 138 D HN -0.143 nan 8.370 nan 0.000 0.453 139 P HA -0.220 nan 4.420 nan 0.000 0.215 139 P C 1.140 178.171 177.300 -0.450 0.000 1.163 139 P CA 1.614 64.617 63.100 -0.161 0.000 0.894 139 P CB 0.039 31.749 31.700 0.017 0.000 0.791 140 A N 0.475 122.870 122.820 -0.709 0.000 1.978 140 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 140 A C 2.506 179.660 177.584 -0.716 0.000 1.170 140 A CA 2.121 53.448 52.037 -1.183 0.000 0.636 140 A CB -1.532 16.766 19.000 -1.170 0.000 0.810 140 A HN 0.257 nan 8.150 nan 0.000 0.448 141 A N -1.276 121.010 122.820 -0.890 0.000 2.076 141 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 141 A C 2.068 179.280 177.584 -0.621 0.000 1.160 141 A CA 1.651 53.026 52.037 -1.104 0.000 0.653 141 A CB -0.395 17.844 19.000 -1.268 0.000 0.801 141 A HN 0.504 nan 8.150 nan 0.000 0.455 142 Q N -0.503 119.015 119.800 -0.471 0.000 2.079 142 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 142 Q C 2.092 177.921 176.000 -0.285 0.000 0.974 142 Q CA 1.077 56.692 55.803 -0.313 0.000 0.840 142 Q CB -0.334 28.272 28.738 -0.220 0.000 0.898 142 Q HN 0.630 nan 8.270 nan 0.000 0.430 143 I N 0.399 120.784 120.570 -0.307 0.000 2.202 143 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 143 I C 2.126 178.048 176.117 -0.324 0.000 1.091 143 I CA 1.339 62.498 61.300 -0.234 0.000 1.368 143 I CB -1.475 36.424 38.000 -0.169 0.000 1.058 143 I HN 0.150 nan 8.210 nan 0.000 0.410 144 T N 0.899 115.169 114.554 -0.473 0.000 2.746 144 T HA -0.211 4.138 4.350 -0.000 0.000 0.267 144 T C 1.888 176.088 174.700 -0.833 0.000 1.039 144 T CA 1.818 63.463 62.100 -0.759 0.000 1.142 144 T CB -0.156 68.189 68.868 -0.872 0.000 0.866 144 T HN 0.239 nan 8.240 nan 0.000 0.444 145 K N 1.185 121.235 120.400 -0.584 0.000 2.063 145 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 145 K C 2.345 178.842 176.600 -0.172 0.000 1.048 145 K CA 1.528 57.607 56.287 -0.346 0.000 0.928 145 K CB -0.316 32.054 32.500 -0.216 0.000 0.713 145 K HN 0.093 nan 8.250 nan 0.000 0.442 146 Q N 0.883 120.581 119.800 -0.171 0.000 1.975 146 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 146 Q C 1.787 177.775 176.000 -0.019 0.000 0.990 146 Q CA 2.359 58.119 55.803 -0.073 0.000 0.845 146 Q CB -0.110 28.578 28.738 -0.083 0.000 0.913 146 Q HN 0.398 nan 8.270 nan 0.000 0.420 147 K N -0.955 119.401 120.400 -0.074 0.000 2.020 147 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 147 K C 1.815 178.513 176.600 0.163 0.000 1.050 147 K CA 1.551 57.849 56.287 0.019 0.000 0.929 147 K CB -0.484 31.989 32.500 -0.045 0.000 0.714 147 K HN 0.318 nan 8.250 nan 0.000 0.443 148 W N 1.664 122.831 121.300 -0.223 0.000 2.480 148 W HA -0.109 4.551 4.660 -0.000 0.000 0.257 148 W C 0.538 177.080 176.519 0.039 0.000 1.235 148 W CA 0.803 57.971 57.345 -0.296 0.000 1.218 148 W CB -0.358 28.720 29.460 -0.636 0.000 1.131 148 W HN 0.256 nan 8.180 nan 0.000 0.606 149 E N -1.358 119.056 120.200 0.358 0.000 2.789 149 E HA 0.311 4.660 4.350 -0.000 0.000 0.208 149 E C 1.680 178.444 176.600 0.274 0.000 0.988 149 E CA 0.134 56.759 56.400 0.374 0.000 1.092 149 E CB 0.362 30.226 29.700 0.274 0.000 1.066 149 E HN -0.008 nan 8.360 nan 0.000 0.465 150 A N 1.263 124.296 122.820 0.355 0.000 1.865 150 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 150 A C 1.193 178.741 177.584 -0.059 0.000 1.191 150 A CA 1.220 53.354 52.037 0.161 0.000 0.623 150 A CB 0.067 19.219 19.000 0.253 0.000 0.826 150 A HN 0.073 nan 8.150 nan 0.000 0.444 151 E N -1.124 118.814 120.200 -0.437 0.000 2.204 151 E HA 0.352 4.702 4.350 -0.000 0.000 0.276 151 E C -2.107 174.274 176.600 -0.365 0.000 0.974 151 E CA -2.548 53.521 56.400 -0.553 0.000 0.815 151 E CB 0.618 29.761 29.700 -0.929 0.000 1.119 151 E HN 0.044 nan 8.360 nan 0.000 0.393 152 P HA -0.103 nan 4.420 nan 0.000 0.225 152 P C 1.153 178.426 177.300 -0.045 0.000 1.148 152 P CA 0.593 63.656 63.100 -0.062 0.000 0.779 152 P CB 0.310 31.983 31.700 -0.045 0.000 0.780 153 V N -1.816 118.014 119.914 -0.139 0.000 2.270 153 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 153 V C 2.044 178.182 176.094 0.074 0.000 1.043 153 V CA 1.721 63.983 62.300 -0.064 0.000 1.014 153 V CB -1.794 29.953 31.823 -0.125 0.000 0.645 153 V HN 0.004 nan 8.190 nan 0.000 0.447 154 Y N 1.729 122.052 120.300 0.039 0.000 2.002 154 Y HA -0.297 4.253 4.550 -0.000 0.000 0.268 154 Y C 2.829 178.769 175.900 0.067 0.000 1.177 154 Y CA 1.670 59.790 58.100 0.034 0.000 1.111 154 Y CB -1.880 36.608 38.460 0.046 0.000 0.952 154 Y HN 0.270 nan 8.280 nan 0.000 0.491 155 V N -1.492 118.614 119.914 0.320 0.000 2.392 155 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 155 V C 2.075 178.310 176.094 0.235 0.000 1.059 155 V CA 1.984 64.474 62.300 0.317 0.000 1.051 155 V CB -0.787 31.227 31.823 0.319 0.000 0.658 155 V HN 0.326 nan 8.190 nan 0.000 0.455 156 Q N 0.832 120.732 119.800 0.166 0.000 2.050 156 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 156 Q C 2.454 178.524 176.000 0.117 0.000 0.980 156 Q CA 2.185 58.064 55.803 0.126 0.000 0.840 156 Q CB -0.471 28.316 28.738 0.082 0.000 0.898 156 Q HN 0.709 nan 8.270 nan 0.000 0.424 157 R N 0.406 120.973 120.500 0.111 0.000 2.080 157 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 157 R C 2.345 178.706 176.300 0.101 0.000 1.137 157 R CA 1.389 57.548 56.100 0.099 0.000 0.943 157 R CB -0.608 29.750 30.300 0.097 0.000 0.846 157 R HN 0.264 nan 8.270 nan 0.000 0.431 158 A N 1.693 124.525 122.820 0.019 0.000 1.873 158 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 158 A C 2.115 179.728 177.584 0.049 0.000 1.193 158 A CA 1.953 53.919 52.037 -0.118 0.000 0.629 158 A CB -0.576 17.865 19.000 -0.932 0.000 0.826 158 A HN 0.313 nan 8.150 nan 0.000 0.447 159 K N -0.476 120.017 120.400 0.155 0.000 2.063 159 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 159 K C 2.172 178.873 176.600 0.168 0.000 1.048 159 K CA 1.417 57.873 56.287 0.282 0.000 0.928 159 K CB -0.382 32.272 32.500 0.256 0.000 0.713 159 K HN 0.394 nan 8.250 nan 0.000 0.442 160 A N 0.635 123.534 122.820 0.131 0.000 1.865 160 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 160 A C 2.076 179.700 177.584 0.067 0.000 1.191 160 A CA 1.720 53.809 52.037 0.087 0.000 0.623 160 A CB -1.116 17.934 19.000 0.083 0.000 0.826 160 A HN 0.607 nan 8.150 nan 0.000 0.444 161 Y N 0.733 121.044 120.300 0.019 0.000 2.040 161 Y HA -0.265 4.285 4.550 -0.000 0.000 0.275 161 Y C 2.010 177.891 175.900 -0.031 0.000 1.171 161 Y CA 2.169 60.251 58.100 -0.030 0.000 1.123 161 Y CB -0.559 37.861 38.460 -0.066 0.000 0.963 161 Y HN 0.227 nan 8.280 nan 0.000 0.493 162 L N -0.101 121.013 121.223 -0.181 0.000 2.017 162 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 162 L C 2.347 179.118 176.870 -0.164 0.000 1.073 162 L CA 1.986 56.693 54.840 -0.222 0.000 0.745 162 L CB -0.599 41.513 42.059 0.088 0.000 0.894 162 L HN 0.305 nan 8.230 nan 0.000 0.432 163 E N -0.579 119.587 120.200 -0.055 0.000 2.299 163 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 163 E C 1.524 178.086 176.600 -0.064 0.000 0.998 163 E CA 0.666 57.045 56.400 -0.035 0.000 0.851 163 E CB 0.280 29.990 29.700 0.017 0.000 0.795 163 E HN 0.586 nan 8.360 nan 0.000 0.492 164 E N 0.706 120.852 120.200 -0.090 0.000 2.307 164 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 164 E C 1.835 178.356 176.600 -0.132 0.000 0.967 164 E CA -0.102 56.249 56.400 -0.083 0.000 1.042 164 E CB 0.221 29.898 29.700 -0.038 0.000 1.126 164 E HN 0.054 nan 8.360 nan 0.000 0.484 165 E N 0.943 121.050 120.200 -0.155 0.000 2.012 165 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 165 E C 2.247 178.683 176.600 -0.273 0.000 1.007 165 E CA 1.385 57.685 56.400 -0.166 0.000 0.816 165 E CB -0.393 29.277 29.700 -0.050 0.000 0.762 165 E HN 0.228 nan 8.360 nan 0.000 0.451 166 c N 1.663 119.928 118.600 -0.559 0.000 2.359 166 c HA -0.130 4.440 4.570 -0.000 0.000 0.277 166 c C -0.245 173.696 174.090 -0.248 0.000 1.192 166 c CA 1.789 57.831 56.329 -0.479 0.000 1.759 166 c CB -1.316 40.782 42.510 -0.687 0.000 2.038 166 c HN 0.363 nan 8.230 nan 0.000 0.448 167 P HA -0.092 nan 4.420 nan 0.000 0.216 167 P C 1.507 178.724 177.300 -0.138 0.000 1.150 167 P CA 3.031 66.051 63.100 -0.133 0.000 0.843 167 P CB -0.315 31.326 31.700 -0.099 0.000 0.787 168 A N 0.124 122.856 122.820 -0.147 0.000 1.883 168 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 168 A C 2.409 179.874 177.584 -0.198 0.000 1.186 168 A CA 2.746 54.700 52.037 -0.138 0.000 0.624 168 A CB -1.979 16.950 19.000 -0.117 0.000 0.822 168 A HN 0.215 nan 8.150 nan 0.000 0.444 169 T N 0.079 114.476 114.554 -0.261 0.000 2.788 169 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 169 T C 1.821 176.150 174.700 -0.620 0.000 1.044 169 T CA 1.482 63.299 62.100 -0.472 0.000 1.139 169 T CB -0.384 68.233 68.868 -0.418 0.000 0.867 169 T HN 0.328 nan 8.240 nan 0.000 0.454 170 L N 1.661 122.681 121.223 -0.339 0.000 2.017 170 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 170 L C 2.447 179.227 176.870 -0.150 0.000 1.073 170 L CA 1.692 56.412 54.840 -0.201 0.000 0.745 170 L CB -0.492 41.518 42.059 -0.081 0.000 0.894 170 L HN 0.015 nan 8.230 nan 0.000 0.432 171 R N 0.810 121.224 120.500 -0.144 0.000 2.094 171 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 171 R C 2.164 178.429 176.300 -0.059 0.000 1.137 171 R CA 2.183 58.222 56.100 -0.102 0.000 0.943 171 R CB -1.046 29.199 30.300 -0.091 0.000 0.850 171 R HN 0.651 nan 8.270 nan 0.000 0.433 172 K N -0.411 119.935 120.400 -0.090 0.000 2.057 172 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 172 K C 2.007 178.739 176.600 0.220 0.000 1.049 172 K CA 1.435 57.740 56.287 0.031 0.000 0.931 172 K CB -0.513 31.961 32.500 -0.044 0.000 0.714 172 K HN 0.062 nan 8.250 nan 0.000 0.440 173 Y N 1.742 122.032 120.300 -0.017 0.000 2.274 173 Y HA -0.049 4.500 4.550 -0.000 0.000 0.290 173 Y C 2.204 178.171 175.900 0.113 0.000 1.145 173 Y CA 0.148 58.238 58.100 -0.017 0.000 1.203 173 Y CB -0.697 37.641 38.460 -0.204 0.000 0.984 173 Y HN -0.006 nan 8.280 nan 0.000 0.533 174 L N -0.176 121.166 121.223 0.198 0.000 2.083 174 L HA -0.266 4.074 4.340 -0.000 0.000 0.209 174 L C 2.310 179.244 176.870 0.107 0.000 1.083 174 L CA 1.478 56.373 54.840 0.092 0.000 0.752 174 L CB -0.465 41.533 42.059 -0.102 0.000 0.899 174 L HN 0.150 nan 8.230 nan 0.000 0.433 175 K N -0.750 119.727 120.400 0.128 0.000 2.103 175 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 175 K C 1.777 178.377 176.600 -0.000 0.000 1.048 175 K CA 1.596 57.906 56.287 0.038 0.000 0.930 175 K CB -0.170 32.341 32.500 0.019 0.000 0.716 175 K HN 0.269 nan 8.250 nan 0.000 0.444 176 Y N -0.455 119.890 120.300 0.075 0.000 2.500 176 Y HA 0.096 4.646 4.550 -0.000 0.000 0.270 176 Y C 1.638 177.586 175.900 0.081 0.000 1.134 176 Y CA 0.228 58.375 58.100 0.078 0.000 1.293 176 Y CB 0.691 39.216 38.460 0.108 0.000 1.063 176 Y HN -0.124 nan 8.280 nan 0.000 0.534 177 S N -0.826 115.038 115.700 0.274 0.000 2.578 177 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 177 S C 1.670 176.346 174.600 0.127 0.000 0.994 177 S CA -0.233 58.090 58.200 0.205 0.000 0.956 177 S CB 0.183 63.652 63.200 0.448 0.000 0.870 177 S HN 0.143 nan 8.310 nan 0.000 0.494 178 K N 3.288 123.742 120.400 0.090 0.000 2.074 178 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 178 K C 1.538 178.172 176.600 0.057 0.000 1.048 178 K CA 1.335 57.666 56.287 0.073 0.000 0.926 178 K CB -0.550 31.965 32.500 0.025 0.000 0.713 178 K HN 0.556 nan 8.250 nan 0.000 0.444 179 N N 0.417 119.120 118.700 0.005 0.000 2.521 179 N HA -0.056 4.683 4.740 -0.000 0.000 0.188 179 N C 1.568 177.030 175.510 -0.081 0.000 1.146 179 N CA 0.577 53.611 53.050 -0.026 0.000 0.893 179 N CB -0.030 38.431 38.487 -0.045 0.000 0.975 179 N HN 0.265 nan 8.380 nan 0.000 0.451 180 I N -0.119 120.382 120.570 -0.114 0.000 3.132 180 I HA 0.070 4.240 4.170 -0.000 0.000 0.255 180 I C 1.773 177.776 176.117 -0.190 0.000 1.118 180 I CA 0.134 61.276 61.300 -0.264 0.000 1.463 180 I CB 0.133 37.827 38.000 -0.510 0.000 1.356 180 I HN -0.077 nan 8.210 nan 0.000 0.463 181 L N 0.566 121.811 121.223 0.037 0.000 2.395 181 L HA -0.049 4.291 4.340 -0.000 0.000 0.218 181 L C 0.989 178.043 176.870 0.306 0.000 1.130 181 L CA 0.765 55.749 54.840 0.240 0.000 0.826 181 L CB -0.380 41.918 42.059 0.399 0.000 0.941 181 L HN 0.255 nan 8.230 nan 0.000 0.451 182 D N -0.571 119.967 120.400 0.229 0.000 2.417 182 D HA 0.028 4.668 4.640 -0.000 0.000 0.207 182 D C 0.828 177.240 176.300 0.187 0.000 1.075 182 D CA -0.082 54.051 54.000 0.222 0.000 0.851 182 D CB 0.212 41.134 40.800 0.204 0.000 0.976 182 D HN 0.265 nan 8.370 nan 0.000 0.505 183 R N 1.188 121.778 120.500 0.150 0.000 2.698 183 R HA 0.057 4.397 4.340 -0.000 0.000 0.266 183 R C -0.135 176.316 176.300 0.251 0.000 1.026 183 R CA 0.459 56.642 56.100 0.138 0.000 1.102 183 R CB 0.365 30.693 30.300 0.047 0.000 0.978 183 R HN -0.142 nan 8.270 nan 0.000 0.436 184 Q N 2.566 122.486 119.800 0.199 0.000 2.907 184 Q HA 0.143 4.483 4.340 -0.000 0.000 0.262 184 Q C -1.380 174.755 176.000 0.226 0.000 0.997 184 Q CA -0.522 55.423 55.803 0.237 0.000 0.797 184 Q CB 1.532 30.361 28.738 0.152 0.000 1.228 184 Q HN 0.607 nan 8.270 nan 0.000 0.466 185 D N 4.041 124.600 120.400 0.264 0.000 2.371 185 D HA 0.141 4.781 4.640 -0.000 0.000 0.256 185 D C -2.109 174.282 176.300 0.151 0.000 1.193 185 D CA -1.208 52.901 54.000 0.183 0.000 0.881 185 D CB 0.866 41.775 40.800 0.181 0.000 1.143 185 D HN 0.169 nan 8.370 nan 0.000 0.473 186 P HA 0.209 nan 4.420 nan 0.000 0.278 186 P C -2.668 174.582 177.300 -0.083 0.000 1.238 186 P CA -1.684 61.409 63.100 -0.012 0.000 0.794 186 P CB 0.498 32.201 31.700 0.005 0.000 0.955 187 P HA 0.108 nan 4.420 nan 0.000 0.282 187 P C -0.395 176.752 177.300 -0.255 0.000 1.274 187 P CA 0.038 63.019 63.100 -0.199 0.000 0.770 187 P CB 0.468 31.867 31.700 -0.502 0.000 0.867 188 S N 2.226 117.658 115.700 -0.446 0.000 2.548 188 S HA 0.345 4.815 4.470 -0.000 0.000 0.277 188 S C 0.565 174.901 174.600 -0.438 0.000 1.315 188 S CA -0.541 57.333 58.200 -0.543 0.000 1.050 188 S CB 0.595 63.231 63.200 -0.940 0.000 0.918 188 S HN 0.446 nan 8.310 nan 0.000 0.497 189 V N 1.067 120.904 119.914 -0.129 0.000 2.555 189 V HA 0.895 5.015 4.120 -0.000 0.000 0.302 189 V C -0.669 175.517 176.094 0.153 0.000 1.038 189 V CA -0.716 61.606 62.300 0.036 0.000 0.887 189 V CB 1.538 33.338 31.823 -0.039 0.000 0.991 189 V HN 0.528 nan 8.190 nan 0.000 0.434 190 V N 4.328 124.382 119.914 0.234 0.000 2.686 190 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 190 V C -0.250 175.957 176.094 0.190 0.000 1.065 190 V CA -0.541 61.888 62.300 0.216 0.000 0.894 190 V CB 2.001 33.969 31.823 0.242 0.000 1.004 190 V HN 0.840 nan 8.190 nan 0.000 0.424 191 V N 3.531 123.569 119.914 0.207 0.000 2.472 191 V HA 0.639 4.759 4.120 -0.000 0.000 0.290 191 V C 0.264 176.513 176.094 0.259 0.000 1.037 191 V CA 0.024 62.496 62.300 0.286 0.000 0.908 191 V CB 2.000 34.068 31.823 0.408 0.000 0.985 191 V HN 0.976 nan 8.190 nan 0.000 0.454 192 T N 3.203 117.879 114.554 0.202 0.000 2.900 192 T HA 0.657 5.007 4.350 -0.000 0.000 0.295 192 T C -0.615 174.080 174.700 -0.009 0.000 1.044 192 T CA -0.513 61.657 62.100 0.117 0.000 0.995 192 T CB 1.739 70.650 68.868 0.070 0.000 1.072 192 T HN 0.868 nan 8.240 nan 0.000 0.473 193 S N 2.348 118.057 115.700 0.014 0.000 2.549 193 S HA 0.792 5.262 4.470 -0.000 0.000 0.280 193 S C -1.403 173.237 174.600 0.068 0.000 1.109 193 S CA -0.805 57.335 58.200 -0.101 0.000 0.905 193 S CB 2.058 65.227 63.200 -0.052 0.000 1.081 193 S HN 0.886 nan 8.310 nan 0.000 0.477 194 H N 0.931 119.933 119.070 -0.112 0.000 3.139 194 H HA 0.300 4.856 4.556 -0.000 0.000 0.325 194 H C -2.169 173.111 175.328 -0.081 0.000 1.146 194 H CA -0.113 55.895 56.048 -0.066 0.000 1.351 194 H CB 1.788 31.516 29.762 -0.056 0.000 2.005 194 H HN 0.887 nan 8.280 nan 0.000 0.517 195 Q N 4.068 123.562 119.800 -0.510 0.000 2.363 195 Q HA 0.655 4.995 4.340 -0.000 0.000 0.265 195 Q C -1.137 174.617 176.000 -0.411 0.000 1.032 195 Q CA -0.722 54.901 55.803 -0.299 0.000 0.746 195 Q CB 1.104 29.723 28.738 -0.198 0.000 1.237 195 Q HN 0.674 nan 8.270 nan 0.000 0.475 196 A N 5.042 127.809 122.820 -0.088 0.000 2.332 196 A HA 0.538 4.858 4.320 -0.000 0.000 0.258 196 A C -2.225 175.350 177.584 -0.015 0.000 1.087 196 A CA -1.253 50.821 52.037 0.061 0.000 0.802 196 A CB -0.097 19.024 19.000 0.202 0.000 1.042 196 A HN 0.669 nan 8.150 nan 0.000 0.489 197 P HA 0.090 nan 4.420 nan 0.000 0.260 197 P C 0.852 178.146 177.300 -0.009 0.000 1.185 197 P CA 1.675 64.768 63.100 -0.012 0.000 0.763 197 P CB 0.372 32.071 31.700 -0.002 0.000 0.776 198 G N 2.430 111.220 108.800 -0.017 0.000 2.184 198 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 198 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 198 G C 0.027 174.918 174.900 -0.014 0.000 0.975 198 G CA 0.017 45.109 45.100 -0.013 0.000 0.642 198 G HN 0.588 nan 8.290 nan 0.000 0.536 199 E N -0.036 120.154 120.200 -0.016 0.000 2.222 199 E HA 0.496 4.846 4.350 -0.000 0.000 0.267 199 E C 0.227 176.807 176.600 -0.034 0.000 0.963 199 E CA -0.879 55.511 56.400 -0.017 0.000 0.837 199 E CB 1.488 31.189 29.700 0.000 0.000 1.183 199 E HN 0.242 nan 8.360 nan 0.000 0.403 200 K N 1.537 121.914 120.400 -0.038 0.000 2.180 200 K HA 0.088 4.408 4.320 -0.000 0.000 0.251 200 K C -0.158 176.395 176.600 -0.078 0.000 1.014 200 K CA -0.266 55.987 56.287 -0.057 0.000 0.913 200 K CB 0.806 33.270 32.500 -0.059 0.000 1.008 200 K HN 0.291 nan 8.250 nan 0.000 0.490 201 K N 2.304 122.640 120.400 -0.107 0.000 2.270 201 K HA 0.099 4.418 4.320 -0.000 0.000 0.276 201 K C -0.970 175.508 176.600 -0.203 0.000 1.023 201 K CA 0.011 56.212 56.287 -0.143 0.000 0.955 201 K CB 0.666 33.077 32.500 -0.148 0.000 0.975 201 K HN 0.435 nan 8.250 nan 0.000 0.471 202 K N 3.963 124.234 120.400 -0.214 0.000 2.371 202 K HA 0.399 4.719 4.320 -0.000 0.000 0.251 202 K C -0.946 175.408 176.600 -0.410 0.000 0.934 202 K CA -0.725 55.396 56.287 -0.277 0.000 0.798 202 K CB 1.705 34.118 32.500 -0.146 0.000 1.204 202 K HN 0.414 nan 8.250 nan 0.000 0.427 203 L N 2.555 123.409 121.223 -0.616 0.000 2.295 203 L HA 0.472 4.812 4.340 -0.000 0.000 0.285 203 L C -0.270 176.389 176.870 -0.352 0.000 1.035 203 L CA -0.655 53.716 54.840 -0.781 0.000 0.806 203 L CB 1.289 42.448 42.059 -1.501 0.000 1.214 203 L HN 0.516 nan 8.230 nan 0.000 0.426 204 K N 2.788 123.201 120.400 0.021 0.000 2.397 204 K HA 0.465 4.785 4.320 -0.000 0.000 0.253 204 K C -1.648 175.266 176.600 0.523 0.000 0.932 204 K CA -0.488 55.985 56.287 0.310 0.000 0.795 204 K CB 2.141 34.720 32.500 0.132 0.000 1.159 204 K HN 0.668 nan 8.250 nan 0.000 0.424 205 c N 5.677 124.613 118.600 0.560 0.000 2.351 205 c HA 0.688 5.258 4.570 -0.000 0.000 0.326 205 c C -1.241 172.999 174.090 0.249 0.000 1.272 205 c CA -0.787 55.681 56.329 0.233 0.000 1.650 205 c CB 0.219 42.558 42.510 -0.285 0.000 2.257 205 c HN 0.828 nan 8.230 nan 0.000 0.505 206 L N 6.206 127.571 121.223 0.237 0.000 2.376 206 L HA 0.823 5.163 4.340 -0.000 0.000 0.275 206 L C -0.136 176.954 176.870 0.367 0.000 0.987 206 L CA -0.020 55.023 54.840 0.339 0.000 0.828 206 L CB 1.486 43.727 42.059 0.302 0.000 1.249 206 L HN 0.862 nan 8.230 nan 0.000 0.409 207 A N 4.599 127.643 122.820 0.374 0.000 2.317 207 A HA 0.815 5.134 4.320 -0.000 0.000 0.327 207 A C -1.430 176.551 177.584 0.663 0.000 1.178 207 A CA -0.266 51.957 52.037 0.310 0.000 0.817 207 A CB 0.605 19.621 19.000 0.027 0.000 1.189 207 A HN 0.909 nan 8.150 nan 0.000 0.489 208 Y N -1.707 118.851 120.300 0.431 0.000 2.705 208 Y HA 0.585 5.135 4.550 -0.000 0.000 0.332 208 Y C -0.244 175.832 175.900 0.295 0.000 1.221 208 Y CA -1.200 57.122 58.100 0.370 0.000 1.059 208 Y CB 0.636 39.226 38.460 0.216 0.000 1.298 208 Y HN 0.615 nan 8.280 nan 0.000 0.459 209 D N -0.050 120.517 120.400 0.280 0.000 2.983 209 D HA -0.229 4.411 4.640 -0.000 0.000 0.225 209 D C -0.570 175.808 176.300 0.129 0.000 1.174 209 D CA 1.675 55.767 54.000 0.153 0.000 0.831 209 D CB -1.484 39.389 40.800 0.122 0.000 1.104 209 D HN 0.579 nan 8.370 nan 0.000 0.421 210 F N -0.925 119.068 119.950 0.073 0.000 2.509 210 F HA 0.749 5.276 4.527 -0.000 0.000 0.334 210 F C -0.447 175.498 175.800 0.241 0.000 1.060 210 F CA -1.323 56.675 58.000 -0.003 0.000 0.997 210 F CB 1.258 40.059 39.000 -0.332 0.000 1.271 210 F HN -0.105 nan 8.300 nan 0.000 0.488 211 Y N 0.860 121.364 120.300 0.339 0.000 2.465 211 Y HA 0.431 4.981 4.550 -0.000 0.000 0.323 211 Y C -3.055 173.102 175.900 0.429 0.000 1.191 211 Y CA -2.173 56.142 58.100 0.359 0.000 1.082 211 Y CB 1.984 40.586 38.460 0.236 0.000 1.334 211 Y HN 0.443 nan 8.280 nan 0.000 0.449 212 P HA 0.193 nan 4.420 nan 0.000 0.274 212 P C 0.439 177.524 177.300 -0.357 0.000 1.264 212 P CA 0.878 63.521 63.100 -0.762 0.000 0.795 212 P CB 0.766 32.154 31.700 -0.521 0.000 1.064 213 G N -0.502 107.759 108.800 -0.897 0.000 2.421 213 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 213 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 213 G C 0.528 175.242 174.900 -0.310 0.000 1.143 213 G CA 0.422 44.785 45.100 -1.228 0.000 0.784 213 G HN 0.379 nan 8.290 nan 0.000 0.541 214 K N 0.657 120.912 120.400 -0.242 0.000 2.437 214 K HA 0.293 4.613 4.320 -0.000 0.000 0.277 214 K C -0.631 175.937 176.600 -0.052 0.000 1.073 214 K CA 0.220 56.422 56.287 -0.142 0.000 1.105 214 K CB -0.304 32.092 32.500 -0.174 0.000 0.881 214 K HN 0.225 nan 8.250 nan 0.000 0.475 215 I N 2.306 122.848 120.570 -0.046 0.000 2.984 215 I HA 0.257 4.427 4.170 -0.000 0.000 0.303 215 I C -1.867 174.204 176.117 -0.076 0.000 1.381 215 I CA -0.863 60.392 61.300 -0.075 0.000 0.988 215 I CB 2.168 40.014 38.000 -0.257 0.000 1.307 215 I HN 0.731 nan 8.210 nan 0.000 0.460 216 D N 4.870 125.228 120.400 -0.071 0.000 2.471 216 D HA 0.559 5.199 4.640 -0.000 0.000 0.245 216 D C -1.679 174.623 176.300 0.003 0.000 1.116 216 D CA -0.174 53.821 54.000 -0.009 0.000 0.853 216 D CB 1.705 42.523 40.800 0.030 0.000 1.123 216 D HN 0.163 nan 8.370 nan 0.000 0.540 217 V N 6.024 125.944 119.914 0.010 0.000 2.483 217 V HA 0.507 4.627 4.120 -0.000 0.000 0.297 217 V C -0.446 175.659 176.094 0.018 0.000 1.027 217 V CA -0.690 61.579 62.300 -0.052 0.000 0.855 217 V CB 1.469 33.247 31.823 -0.076 0.000 0.995 217 V HN 0.768 nan 8.190 nan 0.000 0.424 218 H N 1.659 120.651 119.070 -0.130 0.000 3.037 218 H HA 0.473 5.029 4.556 -0.000 0.000 0.355 218 H C -2.054 173.161 175.328 -0.189 0.000 1.263 218 H CA -1.092 54.901 56.048 -0.093 0.000 1.129 218 H CB 1.188 30.920 29.762 -0.050 0.000 1.861 218 H HN 0.515 nan 8.280 nan 0.000 0.546 219 W N 1.276 122.591 121.300 0.025 0.000 2.436 219 W HA 0.494 5.154 4.660 -0.000 0.000 0.347 219 W C 0.016 176.502 176.519 -0.054 0.000 1.136 219 W CA -0.234 57.101 57.345 -0.016 0.000 1.286 219 W CB 2.012 31.531 29.460 0.098 0.000 1.253 219 W HN 0.791 nan 8.180 nan 0.000 0.617 220 T N -0.316 114.342 114.554 0.172 0.000 2.893 220 T HA 0.531 4.881 4.350 -0.000 0.000 0.293 220 T C -1.076 173.568 174.700 -0.094 0.000 1.027 220 T CA -1.185 60.904 62.100 -0.019 0.000 0.988 220 T CB 1.891 70.625 68.868 -0.224 0.000 1.043 220 T HN 0.514 nan 8.240 nan 0.000 0.461 221 R N 2.274 122.639 120.500 -0.224 0.000 2.310 221 R HA 0.542 4.882 4.340 -0.000 0.000 0.316 221 R C 0.694 176.860 176.300 -0.224 0.000 1.004 221 R CA 0.242 56.048 56.100 -0.490 0.000 0.900 221 R CB 0.147 30.128 30.300 -0.531 0.000 1.152 221 R HN 1.333 nan 8.270 nan 0.000 0.513 222 A N 2.892 125.623 122.820 -0.149 0.000 2.847 222 A HA -0.217 4.103 4.320 -0.000 0.000 0.263 222 A C 1.021 178.597 177.584 -0.013 0.000 1.391 222 A CA 1.444 53.454 52.037 -0.045 0.000 0.866 222 A CB -1.994 16.981 19.000 -0.042 0.000 1.057 222 A HN 1.533 nan 8.150 nan 0.000 0.673 223 G N -2.058 106.738 108.800 -0.008 0.000 2.201 223 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.212 223 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.212 223 G C -0.167 174.730 174.900 -0.004 0.000 0.994 223 G CA 0.931 46.043 45.100 0.021 0.000 0.644 223 G HN 1.577 nan 8.290 nan 0.000 0.508 224 E N 0.782 120.963 120.200 -0.032 0.000 2.156 224 E HA 0.527 4.877 4.350 -0.000 0.000 0.279 224 E C 0.468 177.051 176.600 -0.028 0.000 0.965 224 E CA -0.669 55.713 56.400 -0.029 0.000 0.789 224 E CB 1.828 31.510 29.700 -0.030 0.000 1.098 224 E HN 0.343 nan 8.360 nan 0.000 0.397 225 V N 4.829 124.732 119.914 -0.018 0.000 2.617 225 V HA -0.045 4.075 4.120 -0.000 0.000 0.304 225 V C -0.598 175.517 176.094 0.036 0.000 1.040 225 V CA 0.467 62.778 62.300 0.018 0.000 1.149 225 V CB 1.053 32.836 31.823 -0.067 0.000 0.914 225 V HN 0.690 nan 8.190 nan 0.000 0.487 226 Q N 4.319 124.182 119.800 0.105 0.000 2.290 226 Q HA 0.344 4.684 4.340 -0.000 0.000 0.259 226 Q C -0.367 175.709 176.000 0.127 0.000 0.941 226 Q CA -0.607 55.261 55.803 0.109 0.000 0.912 226 Q CB 1.652 30.480 28.738 0.151 0.000 1.244 226 Q HN 0.889 nan 8.270 nan 0.000 0.441 227 E N 4.936 125.182 120.200 0.078 0.000 2.351 227 E HA 0.120 4.470 4.350 -0.000 0.000 0.266 227 E C -2.105 174.549 176.600 0.090 0.000 1.031 227 E CA -1.262 55.179 56.400 0.068 0.000 0.911 227 E CB 0.428 30.150 29.700 0.037 0.000 0.986 227 E HN 0.225 nan 8.360 nan 0.000 0.446 228 P HA 0.022 nan 4.420 nan 0.000 0.271 228 P C -0.139 177.205 177.300 0.074 0.000 1.218 228 P CA 0.043 63.217 63.100 0.123 0.000 0.780 228 P CB 1.209 32.998 31.700 0.147 0.000 0.901 229 E N 1.148 121.385 120.200 0.061 0.000 2.250 229 E HA 0.020 4.369 4.350 -0.000 0.000 0.192 229 E C -0.227 176.408 176.600 0.057 0.000 0.986 229 E CA 0.189 56.613 56.400 0.040 0.000 0.849 229 E CB 0.164 29.872 29.700 0.013 0.000 0.797 229 E HN 0.278 nan 8.360 nan 0.000 0.482 230 L N 0.461 121.738 121.223 0.089 0.000 2.565 230 L HA 0.432 4.772 4.340 -0.000 0.000 0.261 230 L C -1.385 175.562 176.870 0.128 0.000 0.932 230 L CA -0.462 54.446 54.840 0.112 0.000 0.878 230 L CB 1.850 43.997 42.059 0.146 0.000 1.333 230 L HN -0.152 nan 8.230 nan 0.000 0.409 231 R N 1.968 122.495 120.500 0.046 0.000 2.923 231 R HA 0.993 5.333 4.340 -0.000 0.000 0.252 231 R C -0.909 175.206 176.300 -0.308 0.000 1.130 231 R CA -0.770 55.268 56.100 -0.105 0.000 1.043 231 R CB 2.111 32.349 30.300 -0.102 0.000 1.205 231 R HN 0.908 nan 8.270 nan 0.000 0.495 232 G N 0.828 109.146 108.800 -0.803 0.000 2.405 232 G HA2 0.362 4.322 3.960 -0.000 0.000 0.303 232 G HA3 0.362 4.322 3.960 -0.000 0.000 0.303 232 G C -2.227 171.612 174.900 -1.768 0.000 1.644 232 G CA -0.822 43.497 45.100 -1.302 0.000 0.899 232 G HN 0.651 nan 8.290 nan 0.000 0.667 233 D N -1.382 118.405 120.400 -1.021 0.000 2.654 233 D HA 0.674 5.314 4.640 -0.000 0.000 0.231 233 D C -0.841 175.368 176.300 -0.153 0.000 1.239 233 D CA -0.698 52.998 54.000 -0.506 0.000 0.790 233 D CB 2.076 42.757 40.800 -0.199 0.000 1.480 233 D HN 0.637 nan 8.370 nan 0.000 0.442 234 V N -0.105 119.809 119.914 -0.001 0.000 3.049 234 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 234 V C -1.441 174.487 176.094 -0.276 0.000 1.148 234 V CA -0.946 61.298 62.300 -0.093 0.000 0.990 234 V CB 1.966 33.729 31.823 -0.100 0.000 1.039 234 V HN 0.729 nan 8.190 nan 0.000 0.430 235 L N 2.507 123.463 121.223 -0.444 0.000 2.341 235 L HA 0.653 4.993 4.340 -0.000 0.000 0.278 235 L C -0.783 175.739 176.870 -0.580 0.000 1.005 235 L CA 0.068 54.476 54.840 -0.720 0.000 0.818 235 L CB 1.508 43.142 42.059 -0.709 0.000 1.259 235 L HN 0.659 nan 8.230 nan 0.000 0.418 236 H N 4.286 123.197 119.070 -0.265 0.000 2.690 236 H HA 0.225 4.781 4.556 -0.000 0.000 0.280 236 H C 0.437 175.686 175.328 -0.133 0.000 1.138 236 H CA -0.098 55.865 56.048 -0.142 0.000 1.241 236 H CB 0.974 30.677 29.762 -0.099 0.000 1.394 236 H HN 0.775 nan 8.280 nan 0.000 0.489 237 N N 2.899 121.587 118.700 -0.019 0.000 2.104 237 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 237 N C 2.231 177.765 175.510 0.040 0.000 1.024 237 N CA 1.578 54.633 53.050 0.009 0.000 0.853 237 N CB 0.001 38.499 38.487 0.019 0.000 1.008 237 N HN 0.689 nan 8.380 nan 0.000 0.424 238 G N -0.072 108.751 108.800 0.038 0.000 2.422 238 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 238 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 238 G C 1.546 176.445 174.900 -0.001 0.000 1.146 238 G CA 0.665 45.780 45.100 0.025 0.000 0.769 238 G HN 0.357 nan 8.290 nan 0.000 0.547 239 N N 0.598 119.300 118.700 0.004 0.000 2.368 239 N HA 0.015 4.755 4.740 -0.000 0.000 0.176 239 N C 1.819 177.298 175.510 -0.053 0.000 1.021 239 N CA 1.350 54.388 53.050 -0.020 0.000 0.888 239 N CB 0.007 38.494 38.487 -0.000 0.000 0.995 239 N HN 0.369 nan 8.380 nan 0.000 0.437 240 G N 0.462 109.228 108.800 -0.057 0.000 2.136 240 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 240 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 240 G C 0.125 174.988 174.900 -0.062 0.000 0.989 240 G CA 0.967 45.992 45.100 -0.126 0.000 0.682 240 G HN 0.672 nan 8.290 nan 0.000 0.522 241 T N -2.610 111.932 114.554 -0.021 0.000 2.916 241 T HA 0.760 5.110 4.350 -0.000 0.000 0.292 241 T C -0.449 174.150 174.700 -0.169 0.000 1.064 241 T CA -0.996 61.119 62.100 0.026 0.000 1.011 241 T CB 2.503 71.400 68.868 0.049 0.000 1.152 241 T HN 0.318 nan 8.240 nan 0.000 0.510 242 Y N -0.068 120.012 120.300 -0.366 0.000 2.602 242 Y HA 0.663 5.213 4.550 -0.000 0.000 0.330 242 Y C 0.527 176.029 175.900 -0.664 0.000 1.114 242 Y CA -0.827 56.909 58.100 -0.607 0.000 1.182 242 Y CB 2.084 39.993 38.460 -0.918 0.000 1.305 242 Y HN 0.649 nan 8.280 nan 0.000 0.502 243 Q N 0.763 120.507 119.800 -0.093 0.000 2.268 243 Q HA 0.500 4.840 4.340 -0.000 0.000 0.266 243 Q C -1.597 174.622 176.000 0.365 0.000 1.006 243 Q CA -0.680 55.282 55.803 0.264 0.000 0.824 243 Q CB 2.570 31.532 28.738 0.374 0.000 1.306 243 Q HN 0.566 nan 8.270 nan 0.000 0.424 244 S N 2.349 118.356 115.700 0.512 0.000 2.571 244 S HA 0.807 5.277 4.470 -0.000 0.000 0.284 244 S C -1.958 172.819 174.600 0.293 0.000 1.128 244 S CA -0.521 57.820 58.200 0.235 0.000 0.970 244 S CB 0.651 64.004 63.200 0.254 0.000 1.039 244 S HN 0.533 nan 8.310 nan 0.000 0.485 245 W N 3.032 124.425 121.300 0.154 0.000 2.962 245 W HA 0.863 5.523 4.660 -0.000 0.000 0.341 245 W C -2.049 174.549 176.519 0.131 0.000 1.155 245 W CA -1.013 56.413 57.345 0.134 0.000 1.165 245 W CB 0.578 30.113 29.460 0.124 0.000 1.435 245 W HN 0.420 nan 8.180 nan 0.000 0.546 246 V N 2.304 122.455 119.914 0.394 0.000 2.808 246 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 246 V C -1.077 175.336 176.094 0.531 0.000 1.099 246 V CA -1.081 61.435 62.300 0.360 0.000 0.920 246 V CB 1.722 33.711 31.823 0.277 0.000 1.014 246 V HN 0.569 nan 8.190 nan 0.000 0.425 247 V N 4.555 124.688 119.914 0.365 0.000 2.487 247 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 247 V C -0.355 175.755 176.094 0.027 0.000 1.028 247 V CA -0.644 61.771 62.300 0.193 0.000 0.860 247 V CB 2.045 33.950 31.823 0.138 0.000 0.991 247 V HN 0.766 nan 8.190 nan 0.000 0.427 248 V N 2.049 121.816 119.914 -0.246 0.000 2.715 248 V HA 1.028 5.148 4.120 -0.000 0.000 0.310 248 V C 0.288 176.193 176.094 -0.315 0.000 1.054 248 V CA -0.614 61.523 62.300 -0.273 0.000 0.928 248 V CB 1.469 33.036 31.823 -0.426 0.000 1.007 248 V HN 0.984 nan 8.190 nan 0.000 0.437 259 S N 1.545 117.612 115.700 0.612 0.000 2.568 259 S HA 0.631 5.101 4.470 -0.000 0.000 0.293 259 S C -1.261 173.481 174.600 0.237 0.000 1.089 259 S CA -0.650 57.823 58.200 0.454 0.000 0.945 259 S CB 2.180 65.586 63.200 0.343 0.000 1.077 259 S HN 0.712 nan 8.310 nan 0.000 0.485 260 c N 3.475 121.991 118.600 -0.141 0.000 2.341 260 c HA 0.576 5.146 4.570 -0.000 0.000 0.338 260 c C -0.509 173.480 174.090 -0.168 0.000 1.257 260 c CA -0.391 55.576 56.329 -0.603 0.000 1.883 260 c CB -0.808 41.129 42.510 -0.955 0.000 2.334 260 c HN 0.925 nan 8.230 nan 0.000 0.524 261 H N 3.881 122.579 119.070 -0.619 0.000 2.505 261 H HA 0.537 5.093 4.556 -0.000 0.000 0.338 261 H C -0.862 174.208 175.328 -0.430 0.000 1.057 261 H CA -0.724 55.016 56.048 -0.513 0.000 1.202 261 H CB 1.742 31.113 29.762 -0.651 0.000 1.466 261 H HN 0.450 nan 8.280 nan 0.000 0.499 262 V N 3.564 123.379 119.914 -0.164 0.000 2.444 262 V HA 0.109 4.229 4.120 -0.000 0.000 0.294 262 V C -0.331 175.706 176.094 -0.095 0.000 1.022 262 V CA -0.687 61.526 62.300 -0.146 0.000 0.850 262 V CB 1.776 33.486 31.823 -0.188 0.000 0.992 262 V HN 0.676 nan 8.190 nan 0.000 0.426 263 Q N 3.711 123.477 119.800 -0.056 0.000 2.316 263 Q HA 0.550 4.890 4.340 -0.000 0.000 0.264 263 Q C -1.021 174.962 176.000 -0.029 0.000 0.987 263 Q CA -0.266 55.519 55.803 -0.031 0.000 0.852 263 Q CB 1.164 29.904 28.738 0.002 0.000 1.287 263 Q HN 0.876 nan 8.270 nan 0.000 0.448 264 H N 1.550 120.531 119.070 -0.149 0.000 3.046 264 H HA 0.182 4.738 4.556 -0.000 0.000 0.363 264 H C 0.131 175.395 175.328 -0.106 0.000 1.203 264 H CA 0.404 56.349 56.048 -0.170 0.000 1.169 264 H CB 1.849 31.457 29.762 -0.257 0.000 1.851 264 H HN 0.824 nan 8.280 nan 0.000 0.546 265 S N 2.015 117.315 115.700 -0.666 0.000 2.402 265 S HA -0.247 4.223 4.470 -0.000 0.000 0.233 265 S C 1.848 176.337 174.600 -0.185 0.000 1.030 265 S CA 1.791 59.754 58.200 -0.395 0.000 1.003 265 S CB -0.501 62.443 63.200 -0.427 0.000 0.813 265 S HN 0.585 nan 8.310 nan 0.000 0.477 266 S N 0.967 116.638 115.700 -0.050 0.000 2.522 266 S HA 0.258 4.728 4.470 -0.000 0.000 0.227 266 S C 0.506 175.163 174.600 0.095 0.000 0.986 266 S CA -0.259 58.025 58.200 0.139 0.000 0.929 266 S CB -0.646 62.748 63.200 0.324 0.000 0.769 266 S HN 0.517 nan 8.310 nan 0.000 0.529 267 L N 1.271 122.536 121.223 0.069 0.000 2.282 267 L HA 0.585 4.925 4.340 -0.000 0.000 0.288 267 L C 1.290 178.156 176.870 -0.008 0.000 1.033 267 L CA -0.417 54.437 54.840 0.023 0.000 0.807 267 L CB 1.438 43.503 42.059 0.011 0.000 1.209 267 L HN 0.185 nan 8.230 nan 0.000 0.423 268 A N 3.029 125.843 122.820 -0.010 0.000 1.968 268 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 268 A C 0.825 178.396 177.584 -0.021 0.000 1.169 268 A CA 1.081 53.108 52.037 -0.015 0.000 0.638 268 A CB 0.033 19.026 19.000 -0.012 0.000 0.812 268 A HN 0.767 nan 8.150 nan 0.000 0.446 269 Q N -0.373 119.412 119.800 -0.025 0.000 2.359 269 Q HA 0.398 4.738 4.340 -0.000 0.000 0.274 269 Q C -2.890 173.084 176.000 -0.044 0.000 1.074 269 Q CA -2.589 53.195 55.803 -0.033 0.000 0.810 269 Q CB 2.628 31.346 28.738 -0.034 0.000 1.342 269 Q HN 0.149 nan 8.270 nan 0.000 0.427 270 P HA -0.052 nan 4.420 nan 0.000 0.266 270 P C -1.056 176.181 177.300 -0.104 0.000 1.195 270 P CA -0.236 62.824 63.100 -0.067 0.000 0.768 270 P CB 0.551 32.219 31.700 -0.053 0.000 0.838 271 L N 4.854 126.006 121.223 -0.118 0.000 2.275 271 L HA 0.317 4.657 4.340 -0.000 0.000 0.288 271 L C -0.742 176.015 176.870 -0.187 0.000 1.046 271 L CA -0.439 54.323 54.840 -0.131 0.000 0.805 271 L CB 1.080 43.070 42.059 -0.115 0.000 1.193 271 L HN 0.098 nan 8.230 nan 0.000 0.426 272 V N 6.080 125.874 119.914 -0.200 0.000 2.409 272 V HA 0.517 4.637 4.120 -0.000 0.000 0.291 272 V C -0.460 175.560 176.094 -0.123 0.000 1.020 272 V CA -0.691 61.458 62.300 -0.253 0.000 0.848 272 V CB 1.800 33.394 31.823 -0.382 0.000 0.990 272 V HN 0.500 nan 8.190 nan 0.000 0.430 273 V N 7.706 127.569 119.914 -0.084 0.000 2.378 273 V HA 0.452 4.572 4.120 -0.000 0.000 0.288 273 V C -2.184 173.960 176.094 0.083 0.000 1.016 273 V CA -1.593 60.706 62.300 -0.003 0.000 0.840 273 V CB 2.190 34.012 31.823 -0.001 0.000 0.994 273 V HN 0.733 nan 8.190 nan 0.000 0.431 274 P HA 0.191 nan 4.420 nan 0.000 0.281 274 P C -1.315 176.181 177.300 0.327 0.000 1.249 274 P CA -0.582 62.654 63.100 0.227 0.000 0.810 274 P CB 1.432 33.215 31.700 0.138 0.000 1.008 275 W N 3.441 124.904 121.300 0.271 0.000 2.349 275 W HA 0.514 5.174 4.660 -0.000 0.000 0.309 275 W C -0.327 176.287 176.519 0.158 0.000 1.083 275 W CA 0.380 57.874 57.345 0.248 0.000 1.224 275 W CB 0.115 29.778 29.460 0.338 0.000 1.256 275 W HN 0.632 nan 8.180 nan 0.000 0.461 276 E N 0.000 119.826 120.200 -0.623 0.000 2.725 276 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 276 E CA 0.000 55.990 56.400 -0.683 0.000 0.976 276 E CB 0.000 29.146 29.700 -0.924 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440