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 2z3b_1_L DATA FIRST_RESID 1 DATA SEQUENCE SSFHATTIFA VQHKGRSAMS GDGQVTFGQA VVMKHTARKV RKLFNGKVLA DATA SEQUENCE GFAGSVADAF TLFEKFEAKL EEYNGNLKRA AVELAKEWRS DKVLRKLEAM DATA SEQUENCE LIVMNQDTLL LVSGTGEVIE PDDGILAIGS GGNYALAAGR ALKKHAGESM DATA SEQUENCE SASEIARAAL ETAGEICVYT NDQIILEELE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.528 174.600 -0.120 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.270 63.200 0.116 0.000 0.593 2 S N 0.098 115.745 115.700 -0.088 0.000 2.399 2 S HA 0.239 4.708 4.470 -0.001 0.000 0.231 2 S C 0.104 174.477 174.600 -0.378 0.000 1.022 2 S CA 1.080 59.088 58.200 -0.319 0.000 0.983 2 S CB -0.558 62.435 63.200 -0.346 0.000 0.803 2 S HN 0.402 nan 8.310 nan 0.000 0.480 3 F N 2.160 122.093 119.950 -0.028 0.000 2.467 3 F HA 0.200 4.727 4.527 -0.001 0.000 0.362 3 F C 1.078 176.794 175.800 -0.141 0.000 1.090 3 F CA -0.349 57.652 58.000 0.002 0.000 1.202 3 F CB 0.419 39.459 39.000 0.067 0.000 1.113 3 F HN 0.137 nan 8.300 nan 0.000 0.541 4 H N 2.746 121.845 119.070 0.050 0.000 2.620 4 H HA 0.362 4.918 4.556 -0.001 0.000 0.313 4 H C 0.116 175.423 175.328 -0.035 0.000 1.075 4 H CA -0.534 55.458 56.048 -0.093 0.000 1.397 4 H CB 1.220 30.834 29.762 -0.248 0.000 1.446 4 H HN 0.775 nan 8.280 nan 0.000 0.493 5 A N 3.779 126.618 122.820 0.032 0.000 2.561 5 A HA 0.069 4.388 4.320 -0.001 0.000 0.234 5 A C 1.292 178.888 177.584 0.019 0.000 1.055 5 A CA 0.335 52.360 52.037 -0.021 0.000 0.756 5 A CB -0.078 18.878 19.000 -0.074 0.000 0.986 5 A HN 0.839 nan 8.150 nan 0.000 0.505 6 T N 0.079 114.633 114.554 -0.000 0.000 2.885 6 T HA 0.498 4.847 4.350 -0.001 0.000 0.356 6 T C 0.286 175.008 174.700 0.037 0.000 1.137 6 T CA 0.391 62.511 62.100 0.033 0.000 1.014 6 T CB 0.246 69.133 68.868 0.030 0.000 1.410 6 T HN 0.648 nan 8.240 nan 0.000 0.532 7 T N 0.943 115.533 114.554 0.060 0.000 2.824 7 T HA 0.670 5.019 4.350 -0.001 0.000 0.282 7 T C -0.632 174.122 174.700 0.090 0.000 0.993 7 T CA -0.546 61.600 62.100 0.077 0.000 0.967 7 T CB 0.466 69.393 68.868 0.099 0.000 0.960 7 T HN 0.575 nan 8.240 nan 0.000 0.441 8 I N 2.792 123.423 120.570 0.101 0.000 2.686 8 I HA 0.621 4.790 4.170 -0.001 0.000 0.295 8 I C -1.390 174.835 176.117 0.181 0.000 1.114 8 I CA -1.089 60.287 61.300 0.127 0.000 1.038 8 I CB 2.491 40.544 38.000 0.089 0.000 1.238 8 I HN 0.595 nan 8.210 nan 0.000 0.420 9 F N 4.663 124.633 119.950 0.033 0.000 2.569 9 F HA 0.836 5.363 4.527 -0.001 0.000 0.312 9 F C -0.960 174.859 175.800 0.031 0.000 1.109 9 F CA -0.279 57.738 58.000 0.028 0.000 0.919 9 F CB 1.637 40.653 39.000 0.028 0.000 1.211 9 F HN 0.512 nan 8.300 nan 0.000 0.446 10 A N 4.459 126.936 122.820 -0.572 0.000 2.454 10 A HA 0.896 5.216 4.320 -0.001 0.000 0.302 10 A C -1.931 175.365 177.584 -0.480 0.000 1.079 10 A CA -0.807 51.040 52.037 -0.318 0.000 0.731 10 A CB 1.960 20.860 19.000 -0.167 0.000 1.299 10 A HN 1.251 nan 8.150 nan 0.000 0.413 11 V N 1.280 121.104 119.914 -0.149 0.000 2.882 11 V HA 0.440 4.559 4.120 -0.001 0.000 0.295 11 V C -1.702 174.418 176.094 0.044 0.000 1.273 11 V CA -0.343 61.923 62.300 -0.057 0.000 0.949 11 V CB 2.029 33.929 31.823 0.129 0.000 1.071 11 V HN 1.015 nan 8.190 nan 0.000 0.432 12 Q N 4.619 124.450 119.800 0.053 0.000 2.331 12 Q HA 0.653 4.992 4.340 -0.001 0.000 0.267 12 Q C -1.497 174.594 176.000 0.152 0.000 1.006 12 Q CA -0.655 55.198 55.803 0.083 0.000 0.818 12 Q CB 2.406 31.170 28.738 0.044 0.000 1.276 12 Q HN 0.842 nan 8.270 nan 0.000 0.450 13 H N 1.793 120.881 119.070 0.029 0.000 3.188 13 H HA 0.138 4.693 4.556 -0.001 0.000 0.325 13 H C -1.182 174.162 175.328 0.027 0.000 1.033 13 H CA -0.483 55.584 56.048 0.031 0.000 1.443 13 H CB 0.568 30.358 29.762 0.047 0.000 1.968 13 H HN 0.618 nan 8.280 nan 0.000 0.449 14 K N 3.952 124.106 120.400 -0.410 0.000 3.077 14 K HA -0.224 4.096 4.320 -0.001 0.000 0.264 14 K C 0.833 177.364 176.600 -0.115 0.000 1.008 14 K CA 1.101 57.212 56.287 -0.293 0.000 0.740 14 K CB -1.597 30.675 32.500 -0.379 0.000 1.273 14 K HN 1.261 nan 8.250 nan 0.000 0.477 15 G N -0.322 108.442 108.800 -0.061 0.000 2.179 15 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 15 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 15 G C -0.125 174.778 174.900 0.006 0.000 0.977 15 G CA 0.377 45.465 45.100 -0.020 0.000 0.641 15 G HN 0.220 nan 8.290 nan 0.000 0.533 16 R N 0.322 120.836 120.500 0.022 0.000 2.589 16 R HA 0.737 5.077 4.340 -0.001 0.000 0.293 16 R C -0.452 175.886 176.300 0.063 0.000 0.963 16 R CA -0.428 55.700 56.100 0.045 0.000 0.905 16 R CB 1.648 31.986 30.300 0.063 0.000 1.144 16 R HN 0.156 nan 8.270 nan 0.000 0.459 17 S N 0.353 116.087 115.700 0.057 0.000 2.537 17 S HA 0.853 5.322 4.470 -0.001 0.000 0.301 17 S C -0.857 173.784 174.600 0.068 0.000 1.092 17 S CA -0.645 57.591 58.200 0.060 0.000 1.048 17 S CB 2.009 65.238 63.200 0.048 0.000 1.053 17 S HN 0.706 nan 8.310 nan 0.000 0.501 18 A N 2.378 125.244 122.820 0.077 0.000 2.566 18 A HA 0.780 5.100 4.320 -0.001 0.000 0.297 18 A C -1.212 176.432 177.584 0.100 0.000 1.059 18 A CA -0.589 51.502 52.037 0.090 0.000 0.691 18 A CB 1.431 20.497 19.000 0.109 0.000 1.282 18 A HN 0.795 nan 8.150 nan 0.000 0.401 19 M N 2.219 121.878 119.600 0.098 0.000 2.327 19 M HA 0.647 5.126 4.480 -0.001 0.000 0.298 19 M C -0.461 175.917 176.300 0.131 0.000 1.065 19 M CA -0.123 55.245 55.300 0.112 0.000 0.916 19 M CB 2.048 34.692 32.600 0.073 0.000 1.630 19 M HN 1.074 nan 8.290 nan 0.000 0.442 20 S N 2.627 118.434 115.700 0.179 0.000 2.638 20 S HA 1.055 5.525 4.470 -0.001 0.000 0.302 20 S C -0.500 174.184 174.600 0.140 0.000 1.096 20 S CA -0.552 57.734 58.200 0.143 0.000 0.953 20 S CB 2.089 65.368 63.200 0.133 0.000 1.107 20 S HN 1.062 nan 8.310 nan 0.000 0.503 21 G N 0.709 109.571 108.800 0.104 0.000 2.702 21 G HA2 0.484 4.444 3.960 -0.001 0.000 0.296 21 G HA3 0.484 4.444 3.960 -0.001 0.000 0.296 21 G C -1.328 173.618 174.900 0.077 0.000 1.463 21 G CA -0.705 44.453 45.100 0.096 0.000 0.890 21 G HN 0.828 nan 8.290 nan 0.000 0.534 22 D N -0.393 120.051 120.400 0.073 0.000 2.425 22 D HA 0.518 5.158 4.640 -0.001 0.000 0.274 22 D C 0.993 177.334 176.300 0.068 0.000 1.242 22 D CA 0.188 54.228 54.000 0.067 0.000 1.060 22 D CB 1.430 42.270 40.800 0.067 0.000 1.112 22 D HN 0.824 nan 8.370 nan 0.000 0.561 23 G N -1.694 107.148 108.800 0.070 0.000 3.443 23 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.252 23 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.252 23 G C 0.318 175.255 174.900 0.062 0.000 1.015 23 G CA -0.296 44.845 45.100 0.068 0.000 0.891 23 G HN 0.492 nan 8.290 nan 0.000 0.510 24 Q N 1.209 121.047 119.800 0.064 0.000 2.311 24 Q HA 0.376 4.715 4.340 -0.001 0.000 0.272 24 Q C -0.956 175.081 176.000 0.061 0.000 1.012 24 Q CA 0.232 56.064 55.803 0.047 0.000 0.891 24 Q CB 1.110 29.887 28.738 0.065 0.000 1.201 24 Q HN 0.015 nan 8.270 nan 0.000 0.391 25 V N 4.449 124.394 119.914 0.052 0.000 2.349 25 V HA 0.266 4.385 4.120 -0.001 0.000 0.284 25 V C -0.502 175.692 176.094 0.168 0.000 1.014 25 V CA -0.631 61.748 62.300 0.131 0.000 0.826 25 V CB 1.760 33.661 31.823 0.130 0.000 1.009 25 V HN 0.796 nan 8.190 nan 0.000 0.431 26 T N 5.836 120.512 114.554 0.204 0.000 2.767 26 T HA 0.522 4.872 4.350 -0.001 0.000 0.284 26 T C -0.648 174.164 174.700 0.187 0.000 0.973 26 T CA -0.160 62.053 62.100 0.189 0.000 0.996 26 T CB 0.951 69.912 68.868 0.155 0.000 0.927 26 T HN 0.439 nan 8.240 nan 0.000 0.456 27 F N 3.264 123.134 119.950 -0.133 0.000 2.415 27 F HA 0.615 5.142 4.527 -0.001 0.000 0.348 27 F C 0.779 176.429 175.800 -0.250 0.000 1.119 27 F CA 0.383 58.075 58.000 -0.514 0.000 1.069 27 F CB 0.195 38.677 39.000 -0.863 0.000 1.124 27 F HN 0.946 nan 8.300 nan 0.000 0.472 28 G N 4.943 113.108 108.800 -1.058 0.000 2.642 28 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.231 28 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.231 28 G C 0.468 175.237 174.900 -0.218 0.000 1.338 28 G CA 0.144 44.787 45.100 -0.761 0.000 0.883 28 G HN 0.713 nan 8.290 nan 0.000 0.570 29 Q N -0.816 118.909 119.800 -0.124 0.000 1.975 29 Q HA -0.008 4.332 4.340 -0.001 0.000 0.205 29 Q C 2.582 178.671 176.000 0.149 0.000 0.990 29 Q CA 3.104 58.944 55.803 0.063 0.000 0.845 29 Q CB -0.389 28.360 28.738 0.018 0.000 0.913 29 Q HN 1.508 nan 8.270 nan 0.000 0.420 30 A N -0.815 122.043 122.820 0.062 0.000 2.630 30 A HA 0.349 4.669 4.320 -0.001 0.000 0.287 30 A C -0.401 177.219 177.584 0.060 0.000 1.040 30 A CA -0.269 51.812 52.037 0.072 0.000 0.971 30 A CB 0.970 19.988 19.000 0.030 0.000 1.241 30 A HN 0.061 nan 8.150 nan 0.000 0.558 31 V N 1.227 121.181 119.914 0.067 0.000 2.448 31 V HA 0.381 4.500 4.120 -0.001 0.000 0.295 31 V C -0.335 175.816 176.094 0.096 0.000 1.025 31 V CA -0.622 61.730 62.300 0.085 0.000 0.859 31 V CB 1.643 33.538 31.823 0.119 0.000 0.988 31 V HN 0.122 nan 8.190 nan 0.000 0.431 32 V N 6.361 126.311 119.914 0.061 0.000 2.407 32 V HA 0.316 4.436 4.120 -0.001 0.000 0.278 32 V C 0.764 176.840 176.094 -0.031 0.000 1.037 32 V CA -0.232 62.065 62.300 -0.006 0.000 0.900 32 V CB 1.378 33.164 31.823 -0.061 0.000 0.983 32 V HN 0.849 nan 8.190 nan 0.000 0.459 33 M N 2.584 122.168 119.600 -0.028 0.000 2.730 33 M HA 0.308 4.788 4.480 -0.001 0.000 0.258 33 M C 0.659 176.912 176.300 -0.078 0.000 1.279 33 M CA 0.722 56.024 55.300 0.003 0.000 1.183 33 M CB 0.270 32.931 32.600 0.103 0.000 1.291 33 M HN 0.477 nan 8.290 nan 0.000 0.518 34 K N 0.111 120.416 120.400 -0.158 0.000 2.385 34 K HA 0.354 4.674 4.320 -0.001 0.000 0.248 34 K C 0.018 176.417 176.600 -0.334 0.000 0.955 34 K CA -0.390 55.813 56.287 -0.139 0.000 0.816 34 K CB 2.020 34.518 32.500 -0.003 0.000 1.250 34 K HN 0.136 nan 8.250 nan 0.000 0.434 35 H N -0.256 118.849 119.070 0.059 0.000 3.058 35 H HA 0.048 4.603 4.556 -0.001 0.000 0.258 35 H C 0.305 175.661 175.328 0.048 0.000 1.015 35 H CA 0.446 56.525 56.048 0.052 0.000 1.210 35 H CB 1.265 31.053 29.762 0.042 0.000 1.481 35 H HN 0.623 nan 8.280 nan 0.000 0.492 36 T N -1.192 113.452 114.554 0.150 0.000 3.415 36 T HA 0.627 4.977 4.350 -0.001 0.000 0.282 36 T C 0.517 175.264 174.700 0.077 0.000 1.007 36 T CA -0.363 61.800 62.100 0.106 0.000 0.958 36 T CB 0.031 68.959 68.868 0.100 0.000 1.171 36 T HN 0.277 nan 8.240 nan 0.000 0.500 37 A N 1.548 124.407 122.820 0.066 0.000 2.366 37 A HA 0.669 4.989 4.320 -0.001 0.000 0.250 37 A C 0.529 178.149 177.584 0.061 0.000 1.099 37 A CA -0.706 51.362 52.037 0.052 0.000 0.794 37 A CB 0.339 19.362 19.000 0.038 0.000 1.056 37 A HN 0.666 nan 8.150 nan 0.000 0.499 38 R N 0.589 121.127 120.500 0.062 0.000 2.487 38 R HA 0.298 4.638 4.340 -0.001 0.000 0.288 38 R C -0.835 175.526 176.300 0.102 0.000 1.394 38 R CA -0.481 55.668 56.100 0.082 0.000 1.155 38 R CB 0.354 30.708 30.300 0.089 0.000 1.156 38 R HN 0.572 nan 8.270 nan 0.000 0.553 39 K N 2.639 123.102 120.400 0.105 0.000 2.455 39 K HA 0.227 4.547 4.320 -0.001 0.000 0.206 39 K C -0.570 176.139 176.600 0.180 0.000 1.027 39 K CA -0.070 56.301 56.287 0.141 0.000 1.113 39 K CB 1.382 33.932 32.500 0.083 0.000 0.850 39 K HN 0.226 nan 8.250 nan 0.000 0.503 40 V N 1.140 121.141 119.914 0.145 0.000 2.525 40 V HA 0.423 4.543 4.120 -0.001 0.000 0.299 40 V C -0.273 175.869 176.094 0.079 0.000 1.034 40 V CA -0.806 61.561 62.300 0.111 0.000 0.863 40 V CB 2.241 34.118 31.823 0.090 0.000 0.999 40 V HN 0.122 nan 8.190 nan 0.000 0.423 41 R N 2.664 123.171 120.500 0.012 0.000 2.922 41 R HA 0.689 5.029 4.340 -0.001 0.000 0.256 41 R C -0.980 175.278 176.300 -0.069 0.000 1.138 41 R CA -0.982 55.099 56.100 -0.031 0.000 0.995 41 R CB 2.285 32.541 30.300 -0.072 0.000 1.226 41 R HN 0.530 nan 8.270 nan 0.000 0.481 42 K N 1.096 121.467 120.400 -0.048 0.000 2.221 42 K HA 0.481 4.801 4.320 -0.001 0.000 0.258 42 K C -1.272 175.304 176.600 -0.039 0.000 0.944 42 K CA -0.702 55.568 56.287 -0.030 0.000 0.823 42 K CB 1.455 33.955 32.500 -0.001 0.000 1.113 42 K HN 0.083 nan 8.250 nan 0.000 0.431 43 L N 1.949 123.171 121.223 -0.001 0.000 2.309 43 L HA 0.453 4.792 4.340 -0.001 0.000 0.261 43 L C -0.310 176.661 176.870 0.168 0.000 1.021 43 L CA -0.487 54.383 54.840 0.050 0.000 0.823 43 L CB 0.601 42.686 42.059 0.043 0.000 1.366 43 L HN 0.653 nan 8.230 nan 0.000 0.423 44 F N 3.629 123.564 119.950 -0.025 0.000 2.905 44 F HA -0.295 4.231 4.527 -0.001 0.000 0.291 44 F C 0.503 176.291 175.800 -0.019 0.000 1.002 44 F CA 0.462 58.447 58.000 -0.024 0.000 0.978 44 F CB -1.170 37.815 39.000 -0.025 0.000 1.036 44 F HN 0.790 nan 8.300 nan 0.000 0.820 45 N N 0.026 118.655 118.700 -0.118 0.000 2.727 45 N HA -0.180 4.560 4.740 -0.001 0.000 0.251 45 N C 1.028 176.463 175.510 -0.126 0.000 1.040 45 N CA 1.481 54.426 53.050 -0.174 0.000 0.712 45 N CB -1.517 36.784 38.487 -0.309 0.000 0.912 45 N HN 1.791 nan 8.380 nan 0.000 0.545 46 G N -0.567 108.204 108.800 -0.047 0.000 2.244 46 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.274 46 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.274 46 G C 0.793 175.687 174.900 -0.010 0.000 1.002 46 G CA 1.279 46.366 45.100 -0.021 0.000 0.740 46 G HN 0.613 nan 8.290 nan 0.000 0.516 47 K N -0.963 119.435 120.400 -0.004 0.000 2.374 47 K HA 0.447 4.766 4.320 -0.001 0.000 0.202 47 K C 0.618 177.297 176.600 0.132 0.000 1.040 47 K CA 0.646 56.953 56.287 0.033 0.000 1.085 47 K CB 1.255 33.731 32.500 -0.040 0.000 0.873 47 K HN 0.735 nan 8.250 nan 0.000 0.539 48 V N -1.408 118.601 119.914 0.158 0.000 2.925 48 V HA 0.558 4.677 4.120 -0.001 0.000 0.311 48 V C -1.450 174.695 176.094 0.086 0.000 1.104 48 V CA -1.085 61.308 62.300 0.155 0.000 0.954 48 V CB 1.832 33.799 31.823 0.239 0.000 1.022 48 V HN -0.065 nan 8.190 nan 0.000 0.427 49 L N 4.128 125.387 121.223 0.061 0.000 2.341 49 L HA 0.934 5.274 4.340 -0.001 0.000 0.278 49 L C 0.142 177.006 176.870 -0.010 0.000 1.005 49 L CA -0.712 54.138 54.840 0.017 0.000 0.818 49 L CB 1.913 43.989 42.059 0.029 0.000 1.259 49 L HN 0.987 nan 8.230 nan 0.000 0.418 50 A N 1.953 124.729 122.820 -0.073 0.000 2.311 50 A HA 0.751 5.070 4.320 -0.001 0.000 0.306 50 A C -0.051 177.558 177.584 0.043 0.000 1.189 50 A CA -0.418 51.563 52.037 -0.093 0.000 0.791 50 A CB 1.277 20.052 19.000 -0.374 0.000 1.172 50 A HN 0.763 nan 8.150 nan 0.000 0.481 51 G N 1.059 109.933 108.800 0.123 0.000 2.384 51 G HA2 0.548 4.507 3.960 -0.001 0.000 0.316 51 G HA3 0.548 4.507 3.960 -0.001 0.000 0.316 51 G C -1.251 173.833 174.900 0.307 0.000 1.160 51 G CA -0.274 44.941 45.100 0.191 0.000 0.936 51 G HN 0.609 nan 8.290 nan 0.000 0.455 52 F N 3.154 123.213 119.950 0.181 0.000 2.536 52 F HA 0.575 5.101 4.527 -0.001 0.000 0.322 52 F C 0.687 176.512 175.800 0.041 0.000 1.144 52 F CA -1.160 56.891 58.000 0.085 0.000 0.924 52 F CB 2.319 41.308 39.000 -0.019 0.000 1.181 52 F HN 0.510 nan 8.300 nan 0.000 0.438 53 A N 4.021 126.509 122.820 -0.554 0.000 2.218 53 A HA 0.396 4.716 4.320 -0.001 0.000 0.209 53 A C 1.223 178.530 177.584 -0.461 0.000 1.168 53 A CA 0.694 52.513 52.037 -0.363 0.000 0.804 53 A CB -0.931 17.925 19.000 -0.240 0.000 0.834 53 A HN 0.844 nan 8.150 nan 0.000 0.482 54 G N -0.196 108.031 108.800 -0.954 0.000 2.509 54 G HA2 0.392 4.352 3.960 -0.001 0.000 0.269 54 G HA3 0.392 4.352 3.960 -0.001 0.000 0.269 54 G C 0.576 175.394 174.900 -0.137 0.000 1.416 54 G CA 0.353 45.147 45.100 -0.510 0.000 1.052 54 G HN 0.689 nan 8.290 nan 0.000 0.542 55 S N -1.510 114.171 115.700 -0.033 0.000 2.580 55 S HA 0.059 4.528 4.470 -0.001 0.000 0.261 55 S C 1.653 176.170 174.600 -0.139 0.000 1.366 55 S CA 0.218 58.354 58.200 -0.107 0.000 0.996 55 S CB 1.222 64.355 63.200 -0.111 0.000 0.902 55 S HN 1.517 nan 8.310 nan 0.000 0.566 56 V N -0.776 118.986 119.914 -0.252 0.000 2.488 56 V HA 0.142 4.262 4.120 -0.001 0.000 0.246 56 V C 2.513 178.262 176.094 -0.575 0.000 1.046 56 V CA 1.431 63.459 62.300 -0.453 0.000 1.053 56 V CB -1.739 29.827 31.823 -0.428 0.000 0.679 56 V HN 1.049 nan 8.190 nan 0.000 0.458 57 A N 0.669 123.303 122.820 -0.310 0.000 1.908 57 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 57 A C 1.896 179.344 177.584 -0.226 0.000 1.181 57 A CA 2.271 54.192 52.037 -0.195 0.000 0.627 57 A CB -0.937 18.003 19.000 -0.100 0.000 0.818 57 A HN 0.592 nan 8.150 nan 0.000 0.445 58 D N -0.349 119.915 120.400 -0.227 0.000 2.269 58 D HA 0.104 4.743 4.640 -0.001 0.000 0.208 58 D C 2.132 178.043 176.300 -0.649 0.000 0.963 58 D CA 1.095 54.913 54.000 -0.303 0.000 0.864 58 D CB -0.278 40.460 40.800 -0.104 0.000 0.936 58 D HN 0.426 nan 8.370 nan 0.000 0.505 59 A N 0.418 122.848 122.820 -0.651 0.000 1.877 59 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 59 A C 1.804 178.716 177.584 -1.119 0.000 1.186 59 A CA 0.961 52.341 52.037 -1.094 0.000 0.620 59 A CB -0.775 17.700 19.000 -0.875 0.000 0.822 59 A HN 0.116 nan 8.150 nan 0.000 0.443 60 F N 0.707 120.328 119.950 -0.548 0.000 2.259 60 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 60 F C 2.633 178.285 175.800 -0.246 0.000 1.088 60 F CA 1.328 59.157 58.000 -0.286 0.000 1.358 60 F CB -1.420 37.505 39.000 -0.127 0.000 1.040 60 F HN 0.137 nan 8.300 nan 0.000 0.505 61 T N 0.278 114.750 114.554 -0.137 0.000 2.915 61 T HA -0.057 4.293 4.350 -0.001 0.000 0.269 61 T C 2.117 176.673 174.700 -0.239 0.000 1.071 61 T CA 0.921 62.924 62.100 -0.161 0.000 1.132 61 T CB -0.228 68.524 68.868 -0.194 0.000 0.878 61 T HN 0.187 nan 8.240 nan 0.000 0.479 62 L N -0.740 120.227 121.223 -0.426 0.000 2.513 62 L HA 0.228 4.568 4.340 -0.001 0.000 0.222 62 L C 1.739 178.585 176.870 -0.040 0.000 1.096 62 L CA 0.264 54.845 54.840 -0.431 0.000 0.857 62 L CB -0.147 41.375 42.059 -0.894 0.000 1.026 62 L HN 0.174 nan 8.230 nan 0.000 0.469 63 F N 0.631 120.521 119.950 -0.100 0.000 2.416 63 F HA -0.009 4.517 4.527 -0.001 0.000 0.296 63 F C 2.362 178.197 175.800 0.059 0.000 1.099 63 F CA 0.569 58.589 58.000 0.034 0.000 1.427 63 F CB -0.363 38.701 39.000 0.107 0.000 1.079 63 F HN 0.105 nan 8.300 nan 0.000 0.536 64 E N -0.105 120.213 120.200 0.196 0.000 2.140 64 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 64 E C 2.002 178.635 176.600 0.053 0.000 0.973 64 E CA 0.381 56.836 56.400 0.092 0.000 0.829 64 E CB 0.047 29.771 29.700 0.041 0.000 0.781 64 E HN 0.251 nan 8.360 nan 0.000 0.466 65 K N 0.097 120.520 120.400 0.038 0.000 2.217 65 K HA -0.081 4.239 4.320 -0.001 0.000 0.202 65 K C 1.760 178.416 176.600 0.095 0.000 1.051 65 K CA 0.719 57.021 56.287 0.026 0.000 0.952 65 K CB -0.015 32.470 32.500 -0.025 0.000 0.736 65 K HN 0.085 nan 8.250 nan 0.000 0.453 66 F N 1.532 121.462 119.950 -0.034 0.000 2.128 66 F HA -0.162 4.364 4.527 -0.001 0.000 0.295 66 F C 2.300 178.068 175.800 -0.054 0.000 1.100 66 F CA 1.174 59.160 58.000 -0.024 0.000 1.260 66 F CB 0.201 39.200 39.000 -0.002 0.000 1.009 66 F HN -0.025 nan 8.300 nan 0.000 0.476 67 E N 0.461 120.641 120.200 -0.035 0.000 2.118 67 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 67 E C 2.076 178.548 176.600 -0.214 0.000 0.992 67 E CA 1.303 57.602 56.400 -0.167 0.000 0.804 67 E CB -0.249 29.442 29.700 -0.015 0.000 0.741 67 E HN 0.447 nan 8.360 nan 0.000 0.458 68 A N 0.507 123.249 122.820 -0.130 0.000 2.015 68 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 68 A C 1.848 179.322 177.584 -0.183 0.000 1.163 68 A CA 1.178 53.139 52.037 -0.127 0.000 0.646 68 A CB -0.233 18.723 19.000 -0.074 0.000 0.806 68 A HN 0.032 nan 8.150 nan 0.000 0.448 69 K N -0.070 120.209 120.400 -0.202 0.000 2.076 69 K HA 0.085 4.404 4.320 -0.001 0.000 0.204 69 K C 1.898 178.347 176.600 -0.252 0.000 1.051 69 K CA 0.833 57.017 56.287 -0.171 0.000 0.949 69 K CB -0.708 31.759 32.500 -0.056 0.000 0.726 69 K HN 0.513 nan 8.250 nan 0.000 0.443 70 L N 1.078 122.017 121.223 -0.473 0.000 2.017 70 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 70 L C 2.304 178.912 176.870 -0.437 0.000 1.073 70 L CA 1.428 55.924 54.840 -0.572 0.000 0.745 70 L CB -0.375 41.072 42.059 -1.021 0.000 0.894 70 L HN 0.222 nan 8.230 nan 0.000 0.432 71 E N -0.461 119.508 120.200 -0.384 0.000 2.204 71 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 71 E C 2.028 178.523 176.600 -0.175 0.000 0.989 71 E CA 0.718 57.007 56.400 -0.185 0.000 0.824 71 E CB 0.096 29.741 29.700 -0.093 0.000 0.756 71 E HN 0.403 nan 8.360 nan 0.000 0.477 72 E N -0.007 120.033 120.200 -0.265 0.000 2.001 72 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 72 E C 0.527 176.899 176.600 -0.380 0.000 1.002 72 E CA 1.071 57.232 56.400 -0.397 0.000 0.819 72 E CB -0.014 29.308 29.700 -0.631 0.000 0.769 72 E HN 0.344 nan 8.360 nan 0.000 0.454 73 Y N 0.694 120.925 120.300 -0.116 0.000 2.775 73 Y HA 0.154 4.704 4.550 -0.001 0.000 0.349 73 Y C 0.113 175.964 175.900 -0.081 0.000 1.094 73 Y CA -0.537 57.510 58.100 -0.088 0.000 1.467 73 Y CB -0.080 38.327 38.460 -0.088 0.000 1.272 73 Y HN 0.078 nan 8.280 nan 0.000 0.515 74 N N 0.414 119.123 118.700 0.014 0.000 2.714 74 N HA -0.222 4.518 4.740 -0.001 0.000 0.250 74 N C 1.243 176.789 175.510 0.060 0.000 1.117 74 N CA 1.398 54.473 53.050 0.041 0.000 0.719 74 N CB -1.293 37.227 38.487 0.055 0.000 1.081 74 N HN 0.817 nan 8.380 nan 0.000 0.557 75 G N -0.668 108.113 108.800 -0.033 0.000 2.176 75 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.232 75 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.232 75 G C -0.066 174.824 174.900 -0.016 0.000 0.986 75 G CA 0.173 45.254 45.100 -0.032 0.000 0.643 75 G HN 0.542 nan 8.290 nan 0.000 0.522 76 N N 0.909 119.609 118.700 0.000 0.000 2.423 76 N HA 0.157 4.897 4.740 -0.001 0.000 0.275 76 N C 1.537 177.038 175.510 -0.015 0.000 1.283 76 N CA 0.252 53.306 53.050 0.007 0.000 0.932 76 N CB 0.693 39.185 38.487 0.007 0.000 1.185 76 N HN 0.279 nan 8.380 nan 0.000 0.483 77 L N 5.241 126.480 121.223 0.027 0.000 2.141 77 L HA -0.040 4.299 4.340 -0.001 0.000 0.209 77 L C 2.169 179.107 176.870 0.115 0.000 1.094 77 L CA 1.563 56.460 54.840 0.094 0.000 0.763 77 L CB -0.082 42.064 42.059 0.144 0.000 0.908 77 L HN 0.508 nan 8.230 nan 0.000 0.437 78 K N -1.354 119.077 120.400 0.051 0.000 2.076 78 K HA -0.047 4.272 4.320 -0.001 0.000 0.204 78 K C 2.207 178.799 176.600 -0.014 0.000 1.051 78 K CA 0.543 56.849 56.287 0.032 0.000 0.949 78 K CB 0.011 32.516 32.500 0.009 0.000 0.726 78 K HN 0.104 nan 8.250 nan 0.000 0.443 79 R N 0.316 120.764 120.500 -0.087 0.000 2.115 79 R HA -0.016 4.324 4.340 -0.001 0.000 0.230 79 R C 2.050 178.212 176.300 -0.231 0.000 1.111 79 R CA 1.140 57.096 56.100 -0.241 0.000 0.976 79 R CB -0.391 29.661 30.300 -0.413 0.000 0.870 79 R HN 0.187 nan 8.270 nan 0.000 0.445 80 A N 0.419 123.197 122.820 -0.069 0.000 1.968 80 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 80 A C 2.189 179.916 177.584 0.239 0.000 1.169 80 A CA 1.542 53.596 52.037 0.029 0.000 0.638 80 A CB -0.273 18.598 19.000 -0.216 0.000 0.812 80 A HN 0.316 nan 8.150 nan 0.000 0.446 81 A N -0.880 122.133 122.820 0.321 0.000 2.072 81 A HA 0.234 4.554 4.320 -0.001 0.000 0.216 81 A C 2.064 179.759 177.584 0.185 0.000 1.156 81 A CA 1.155 53.403 52.037 0.351 0.000 0.701 81 A CB -0.441 18.708 19.000 0.248 0.000 0.816 81 A HN 0.275 nan 8.150 nan 0.000 0.458 82 V N 0.279 120.252 119.914 0.099 0.000 2.379 82 V HA -0.155 3.965 4.120 -0.001 0.000 0.245 82 V C 2.389 178.523 176.094 0.068 0.000 1.044 82 V CA 1.955 64.286 62.300 0.051 0.000 1.036 82 V CB -0.487 31.327 31.823 -0.015 0.000 0.664 82 V HN 0.502 nan 8.190 nan 0.000 0.453 83 E N -0.226 120.017 120.200 0.073 0.000 2.216 83 E HA -0.104 4.245 4.350 -0.001 0.000 0.192 83 E C 2.032 178.725 176.600 0.154 0.000 0.988 83 E CA 0.630 57.095 56.400 0.109 0.000 0.834 83 E CB -0.183 29.611 29.700 0.157 0.000 0.772 83 E HN 0.476 nan 8.360 nan 0.000 0.479 84 L N 0.881 122.225 121.223 0.201 0.000 2.141 84 L HA -0.034 4.306 4.340 -0.001 0.000 0.209 84 L C 2.094 179.122 176.870 0.262 0.000 1.094 84 L CA 1.581 56.561 54.840 0.233 0.000 0.763 84 L CB -0.421 41.829 42.059 0.317 0.000 0.908 84 L HN -0.002 nan 8.230 nan 0.000 0.437 85 A N -0.107 122.846 122.820 0.223 0.000 1.841 85 A HA -0.223 4.096 4.320 -0.001 0.000 0.214 85 A C 2.285 179.961 177.584 0.154 0.000 1.195 85 A CA 1.925 54.079 52.037 0.195 0.000 0.611 85 A CB -0.563 18.500 19.000 0.105 0.000 0.835 85 A HN 0.463 nan 8.150 nan 0.000 0.443 86 K N -0.433 120.033 120.400 0.110 0.000 2.160 86 K HA -0.216 4.104 4.320 -0.001 0.000 0.206 86 K C 2.057 178.721 176.600 0.107 0.000 1.047 86 K CA 1.774 58.112 56.287 0.085 0.000 0.930 86 K CB -0.102 32.438 32.500 0.067 0.000 0.720 86 K HN 0.717 nan 8.250 nan 0.000 0.450 87 E N -0.263 120.022 120.200 0.142 0.000 2.033 87 E HA -0.162 4.188 4.350 -0.001 0.000 0.189 87 E C 1.716 178.436 176.600 0.200 0.000 0.979 87 E CA 0.520 57.002 56.400 0.137 0.000 0.802 87 E CB -0.085 29.685 29.700 0.118 0.000 0.763 87 E HN 0.343 nan 8.360 nan 0.000 0.449 88 W N 2.595 123.905 121.300 0.016 0.000 2.325 88 W HA -0.221 4.439 4.660 -0.001 0.000 0.299 88 W C 2.198 178.722 176.519 0.007 0.000 1.215 88 W CA 2.198 59.547 57.345 0.005 0.000 1.244 88 W CB -0.313 29.149 29.460 0.004 0.000 1.140 88 W HN 0.099 nan 8.180 nan 0.000 0.523 89 R N 0.345 120.948 120.500 0.173 0.000 2.173 89 R HA 0.002 4.342 4.340 -0.001 0.000 0.208 89 R C 2.104 178.431 176.300 0.044 0.000 1.035 89 R CA 1.942 58.055 56.100 0.022 0.000 1.004 89 R CB -1.235 29.040 30.300 -0.042 0.000 0.917 89 R HN 0.019 nan 8.270 nan 0.000 0.462 90 S N -0.576 115.167 115.700 0.072 0.000 2.496 90 S HA -0.052 4.418 4.470 -0.001 0.000 0.224 90 S C 0.512 175.149 174.600 0.063 0.000 0.996 90 S CA 0.107 58.340 58.200 0.055 0.000 0.927 90 S CB -0.314 62.917 63.200 0.051 0.000 0.774 90 S HN 0.388 nan 8.310 nan 0.000 0.524 91 D N 2.007 122.465 120.400 0.096 0.000 2.339 91 D HA 0.119 4.759 4.640 -0.001 0.000 0.256 91 D C 0.845 177.194 176.300 0.082 0.000 1.214 91 D CA -0.012 54.044 54.000 0.093 0.000 0.877 91 D CB 0.900 41.778 40.800 0.129 0.000 1.111 91 D HN 0.218 nan 8.370 nan 0.000 0.478 92 K N 2.513 122.946 120.400 0.055 0.000 2.127 92 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 92 K C 1.541 178.172 176.600 0.051 0.000 1.047 92 K CA 1.315 57.628 56.287 0.043 0.000 0.927 92 K CB 0.355 32.873 32.500 0.031 0.000 0.716 92 K HN 0.354 nan 8.250 nan 0.000 0.450 93 V N 0.635 120.586 119.914 0.062 0.000 2.403 93 V HA -0.131 3.989 4.120 -0.001 0.000 0.239 93 V C 2.212 178.370 176.094 0.105 0.000 1.041 93 V CA 0.913 63.252 62.300 0.066 0.000 1.051 93 V CB -0.393 31.459 31.823 0.049 0.000 0.704 93 V HN 0.226 nan 8.190 nan 0.000 0.472 94 L N 0.241 121.552 121.223 0.148 0.000 2.131 94 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 94 L C 2.746 179.842 176.870 0.376 0.000 1.092 94 L CA 1.664 56.667 54.840 0.273 0.000 0.759 94 L CB -0.681 41.526 42.059 0.246 0.000 0.903 94 L HN 0.340 nan 8.230 nan 0.000 0.435 95 R N 1.147 121.779 120.500 0.221 0.000 2.178 95 R HA -0.242 4.098 4.340 -0.001 0.000 0.257 95 R C 2.002 178.288 176.300 -0.024 0.000 1.163 95 R CA 1.856 57.978 56.100 0.037 0.000 0.981 95 R CB -0.074 30.239 30.300 0.022 0.000 0.878 95 R HN 0.372 nan 8.270 nan 0.000 0.454 96 K N 0.162 120.587 120.400 0.041 0.000 2.418 96 K HA 0.037 4.356 4.320 -0.001 0.000 0.195 96 K C 0.523 177.144 176.600 0.035 0.000 1.035 96 K CA -0.017 56.280 56.287 0.017 0.000 1.003 96 K CB 0.015 32.531 32.500 0.027 0.000 0.793 96 K HN 0.182 nan 8.250 nan 0.000 0.494 97 L N 2.157 123.449 121.223 0.115 0.000 2.578 97 L HA -0.113 4.226 4.340 -0.001 0.000 0.279 97 L C 1.429 178.350 176.870 0.084 0.000 1.227 97 L CA 0.407 55.351 54.840 0.173 0.000 0.900 97 L CB 0.408 42.721 42.059 0.423 0.000 1.144 97 L HN 0.202 nan 8.230 nan 0.000 0.496 98 E N 2.444 122.675 120.200 0.051 0.000 2.299 98 E HA 0.046 4.395 4.350 -0.001 0.000 0.193 98 E C 0.510 177.113 176.600 0.005 0.000 0.998 98 E CA 0.220 56.618 56.400 -0.003 0.000 0.851 98 E CB 0.261 29.945 29.700 -0.028 0.000 0.795 98 E HN 0.748 nan 8.360 nan 0.000 0.492 99 A N 1.360 124.202 122.820 0.037 0.000 2.371 99 A HA 0.426 4.746 4.320 -0.001 0.000 0.257 99 A C 0.078 177.768 177.584 0.178 0.000 1.089 99 A CA -0.047 51.961 52.037 -0.048 0.000 0.794 99 A CB 0.330 19.106 19.000 -0.373 0.000 1.029 99 A HN 0.027 nan 8.150 nan 0.000 0.488 100 M N 1.256 120.923 119.600 0.113 0.000 2.777 100 M HA 0.515 4.995 4.480 -0.001 0.000 0.307 100 M C -0.722 175.826 176.300 0.412 0.000 1.228 100 M CA -0.464 55.027 55.300 0.318 0.000 0.871 100 M CB 1.669 34.341 32.600 0.120 0.000 1.721 100 M HN 0.562 nan 8.290 nan 0.000 0.487 101 L N 1.882 123.383 121.223 0.463 0.000 2.329 101 L HA 0.610 4.950 4.340 -0.001 0.000 0.279 101 L C -1.419 175.542 176.870 0.153 0.000 1.014 101 L CA -0.670 54.374 54.840 0.341 0.000 0.814 101 L CB 1.466 43.674 42.059 0.248 0.000 1.257 101 L HN 0.637 nan 8.230 nan 0.000 0.424 102 I N 5.499 126.129 120.570 0.099 0.000 2.382 102 I HA 0.273 4.442 4.170 -0.001 0.000 0.285 102 I C -0.272 175.832 176.117 -0.021 0.000 1.007 102 I CA -0.791 60.524 61.300 0.025 0.000 1.142 102 I CB 1.813 39.824 38.000 0.018 0.000 1.289 102 I HN 0.263 nan 8.210 nan 0.000 0.453 103 V N 5.440 125.304 119.914 -0.083 0.000 2.483 103 V HA 0.745 4.865 4.120 -0.001 0.000 0.295 103 V C -0.203 175.895 176.094 0.007 0.000 1.035 103 V CA -0.608 61.639 62.300 -0.089 0.000 0.896 103 V CB 1.590 33.244 31.823 -0.283 0.000 0.986 103 V HN 0.836 nan 8.190 nan 0.000 0.447 104 M N 3.313 122.940 119.600 0.046 0.000 2.484 104 M HA 0.745 5.225 4.480 -0.001 0.000 0.289 104 M C -1.511 174.843 176.300 0.091 0.000 1.206 104 M CA -0.545 54.791 55.300 0.060 0.000 0.892 104 M CB 2.613 35.232 32.600 0.031 0.000 1.712 104 M HN 0.857 nan 8.290 nan 0.000 0.462 105 N N 1.041 119.795 118.700 0.091 0.000 3.201 105 N HA 0.281 5.021 4.740 -0.001 0.000 0.344 105 N C 0.065 175.616 175.510 0.068 0.000 1.465 105 N CA -0.511 52.596 53.050 0.095 0.000 0.731 105 N CB 0.677 39.239 38.487 0.125 0.000 1.677 105 N HN 0.938 nan 8.380 nan 0.000 0.631 106 Q N -0.709 119.130 119.800 0.064 0.000 2.152 106 Q HA -0.179 4.161 4.340 -0.001 0.000 0.206 106 Q C -0.023 176.001 176.000 0.040 0.000 0.985 106 Q CA 2.452 58.283 55.803 0.046 0.000 0.863 106 Q CB -0.130 28.632 28.738 0.041 0.000 0.904 106 Q HN 0.669 nan 8.270 nan 0.000 0.422 107 D N -1.252 119.175 120.400 0.044 0.000 2.301 107 D HA 0.037 4.676 4.640 -0.001 0.000 0.206 107 D C 0.478 176.798 176.300 0.032 0.000 0.979 107 D CA 0.703 54.724 54.000 0.035 0.000 0.874 107 D CB 0.610 41.431 40.800 0.035 0.000 0.968 107 D HN 0.007 nan 8.370 nan 0.000 0.510 108 T N -0.908 113.669 114.554 0.039 0.000 2.711 108 T HA 0.463 4.813 4.350 -0.001 0.000 0.302 108 T C -2.255 172.465 174.700 0.033 0.000 1.373 108 T CA -0.750 61.369 62.100 0.032 0.000 1.000 108 T CB 0.967 69.854 68.868 0.031 0.000 1.483 108 T HN -0.099 nan 8.240 nan 0.000 0.499 109 L N 3.381 124.616 121.223 0.019 0.000 2.406 109 L HA 0.575 4.915 4.340 -0.001 0.000 0.270 109 L C -1.728 175.144 176.870 0.004 0.000 0.982 109 L CA -0.794 54.050 54.840 0.007 0.000 0.843 109 L CB 1.225 43.274 42.059 -0.017 0.000 1.225 109 L HN 0.483 nan 8.230 nan 0.000 0.412 110 L N 4.544 125.774 121.223 0.011 0.000 2.330 110 L HA 0.589 4.929 4.340 -0.001 0.000 0.271 110 L C -0.482 176.387 176.870 -0.002 0.000 1.013 110 L CA -0.601 54.244 54.840 0.009 0.000 0.816 110 L CB 1.773 43.850 42.059 0.029 0.000 1.287 110 L HN 0.427 nan 8.230 nan 0.000 0.435 111 L N 2.556 123.783 121.223 0.005 0.000 2.333 111 L HA 0.811 5.150 4.340 -0.001 0.000 0.280 111 L C -1.033 175.860 176.870 0.040 0.000 1.004 111 L CA -0.273 54.578 54.840 0.018 0.000 0.820 111 L CB 1.801 43.861 42.059 0.002 0.000 1.247 111 L HN 0.278 nan 8.230 nan 0.000 0.416 112 V N 3.737 123.707 119.914 0.093 0.000 2.735 112 V HA 0.849 4.969 4.120 -0.001 0.000 0.310 112 V C -0.134 176.060 176.094 0.166 0.000 1.061 112 V CA -0.116 62.270 62.300 0.145 0.000 0.913 112 V CB 1.875 33.830 31.823 0.221 0.000 1.005 112 V HN 0.971 nan 8.190 nan 0.000 0.428 113 S N 2.140 117.777 115.700 -0.106 0.000 2.709 113 S HA 0.685 5.155 4.470 -0.001 0.000 0.302 113 S C 0.902 174.736 174.600 -1.277 0.000 1.127 113 S CA 0.095 57.970 58.200 -0.542 0.000 0.905 113 S CB 1.802 64.821 63.200 -0.302 0.000 1.151 113 S HN 1.054 nan 8.310 nan 0.000 0.510 114 G N -0.061 107.766 108.800 -1.621 0.000 2.712 114 G HA2 0.067 4.027 3.960 -0.001 0.000 0.212 114 G HA3 0.067 4.027 3.960 -0.001 0.000 0.212 114 G C 1.062 175.535 174.900 -0.711 0.000 1.142 114 G CA 0.854 44.917 45.100 -1.729 0.000 0.789 114 G HN 1.039 nan 8.290 nan 0.000 0.535 115 T N -3.026 111.250 114.554 -0.464 0.000 3.129 115 T HA 0.396 4.745 4.350 -0.001 0.000 0.251 115 T C 1.719 176.308 174.700 -0.185 0.000 1.117 115 T CA 0.893 62.843 62.100 -0.249 0.000 1.034 115 T CB 0.244 69.005 68.868 -0.179 0.000 0.968 115 T HN 1.124 nan 8.240 nan 0.000 0.526 116 G N 1.121 109.792 108.800 -0.215 0.000 2.159 116 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.227 116 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.227 116 G C -0.277 174.580 174.900 -0.072 0.000 0.986 116 G CA -0.395 44.643 45.100 -0.104 0.000 0.651 116 G HN 0.565 nan 8.290 nan 0.000 0.523 117 E N 0.268 120.407 120.200 -0.101 0.000 2.316 117 E HA 0.443 4.793 4.350 -0.001 0.000 0.275 117 E C -0.050 176.534 176.600 -0.027 0.000 1.029 117 E CA -0.100 56.262 56.400 -0.062 0.000 0.871 117 E CB 2.185 31.840 29.700 -0.075 0.000 1.022 117 E HN 0.215 nan 8.360 nan 0.000 0.418 118 V N 5.102 125.011 119.914 -0.008 0.000 2.487 118 V HA 0.468 4.587 4.120 -0.001 0.000 0.298 118 V C -0.020 176.075 176.094 0.001 0.000 1.028 118 V CA -0.622 61.684 62.300 0.010 0.000 0.860 118 V CB 1.349 33.187 31.823 0.025 0.000 0.991 118 V HN 0.523 nan 8.190 nan 0.000 0.427 119 I N 3.480 124.051 120.570 0.001 0.000 2.512 119 I HA 0.401 4.570 4.170 -0.001 0.000 0.287 119 I C -0.305 175.809 176.117 -0.005 0.000 1.069 119 I CA -0.317 60.979 61.300 -0.006 0.000 1.056 119 I CB 2.337 40.329 38.000 -0.014 0.000 1.229 119 I HN 0.656 nan 8.210 nan 0.000 0.429 120 E N 8.040 128.237 120.200 -0.004 0.000 2.249 120 E HA 0.439 4.788 4.350 -0.001 0.000 0.280 120 E C -2.301 174.292 176.600 -0.011 0.000 1.016 120 E CA -1.762 54.635 56.400 -0.005 0.000 0.830 120 E CB 1.236 30.936 29.700 0.001 0.000 1.081 120 E HN 0.245 nan 8.360 nan 0.000 0.395 121 P HA 0.134 nan 4.420 nan 0.000 0.276 121 P C -0.539 176.755 177.300 -0.011 0.000 1.244 121 P CA -0.242 62.845 63.100 -0.020 0.000 0.801 121 P CB 0.952 32.630 31.700 -0.037 0.000 1.006 122 D N 0.182 120.577 120.400 -0.008 0.000 2.289 122 D HA -0.064 4.576 4.640 -0.001 0.000 0.207 122 D C 0.408 176.709 176.300 0.002 0.000 0.966 122 D CA 1.152 55.151 54.000 -0.002 0.000 0.868 122 D CB 0.068 40.867 40.800 -0.000 0.000 0.943 122 D HN 0.527 nan 8.370 nan 0.000 0.514 123 D N -1.580 118.821 120.400 0.001 0.000 2.599 123 D HA 0.224 4.863 4.640 -0.001 0.000 0.249 123 D C 1.223 177.529 176.300 0.011 0.000 1.313 123 D CA -0.314 53.692 54.000 0.010 0.000 0.815 123 D CB 0.038 40.845 40.800 0.012 0.000 1.077 123 D HN 0.049 nan 8.370 nan 0.000 0.492 124 G N 0.600 109.399 108.800 -0.002 0.000 2.160 124 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.251 124 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.251 124 G C -0.049 174.820 174.900 -0.052 0.000 1.008 124 G CA 0.397 45.492 45.100 -0.008 0.000 0.724 124 G HN 0.480 nan 8.290 nan 0.000 0.514 125 I N -0.184 120.336 120.570 -0.084 0.000 2.582 125 I HA 0.639 4.809 4.170 -0.001 0.000 0.292 125 I C 0.090 176.087 176.117 -0.201 0.000 1.066 125 I CA -1.000 60.180 61.300 -0.200 0.000 1.053 125 I CB 1.994 39.902 38.000 -0.154 0.000 1.241 125 I HN -0.049 nan 8.210 nan 0.000 0.421 126 L N 5.043 126.080 121.223 -0.309 0.000 2.388 126 L HA 0.933 5.272 4.340 -0.001 0.000 0.264 126 L C -0.658 176.044 176.870 -0.280 0.000 0.998 126 L CA -0.674 54.036 54.840 -0.217 0.000 0.817 126 L CB 2.261 44.237 42.059 -0.138 0.000 1.338 126 L HN 0.712 nan 8.230 nan 0.000 0.414 127 A N 3.195 125.943 122.820 -0.120 0.000 2.517 127 A HA 0.875 5.194 4.320 -0.001 0.000 0.297 127 A C -1.161 176.423 177.584 0.001 0.000 1.050 127 A CA -0.407 51.617 52.037 -0.021 0.000 0.694 127 A CB 1.664 20.724 19.000 0.100 0.000 1.277 127 A HN 0.701 nan 8.150 nan 0.000 0.400 128 I N -1.032 119.551 120.570 0.023 0.000 3.191 128 I HA 0.981 5.150 4.170 -0.001 0.000 0.313 128 I C 0.365 176.490 176.117 0.013 0.000 1.193 128 I CA -0.378 60.926 61.300 0.006 0.000 0.968 128 I CB 2.084 40.087 38.000 0.004 0.000 1.262 128 I HN 2.120 nan 8.210 nan 0.000 0.456 129 G N 1.752 110.548 108.800 -0.007 0.000 2.660 129 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.247 129 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.247 129 G C 0.153 175.066 174.900 0.021 0.000 1.328 129 G CA -0.054 45.045 45.100 -0.002 0.000 0.884 129 G HN 0.873 nan 8.290 nan 0.000 0.531 130 S N -0.242 115.489 115.700 0.051 0.000 2.368 130 S HA -0.077 4.393 4.470 -0.001 0.000 0.226 130 S C 2.299 176.974 174.600 0.125 0.000 1.044 130 S CA 2.650 60.908 58.200 0.097 0.000 1.062 130 S CB -0.531 62.750 63.200 0.136 0.000 0.931 130 S HN 1.902 nan 8.310 nan 0.000 0.440 131 G N -0.179 108.707 108.800 0.143 0.000 3.371 131 G HA2 0.400 4.359 3.960 -0.001 0.000 0.248 131 G HA3 0.400 4.359 3.960 -0.001 0.000 0.248 131 G C 1.045 175.977 174.900 0.054 0.000 1.161 131 G CA 0.400 45.617 45.100 0.195 0.000 0.796 131 G HN 0.512 nan 8.290 nan 0.000 0.539 132 G N 1.719 110.515 108.800 -0.006 0.000 2.446 132 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 132 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 132 G C 1.662 176.521 174.900 -0.068 0.000 1.168 132 G CA 0.890 45.990 45.100 0.001 0.000 0.771 132 G HN 0.410 nan 8.290 nan 0.000 0.551 133 N N 0.143 118.691 118.700 -0.253 0.000 2.205 133 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 133 N C 1.882 177.209 175.510 -0.305 0.000 1.015 133 N CA 1.164 54.020 53.050 -0.324 0.000 0.862 133 N CB -0.402 37.806 38.487 -0.464 0.000 0.986 133 N HN 0.604 nan 8.380 nan 0.000 0.429 134 Y N 0.826 121.161 120.300 0.057 0.000 2.243 134 Y HA 0.091 4.640 4.550 -0.001 0.000 0.293 134 Y C 2.544 178.468 175.900 0.040 0.000 1.124 134 Y CA 0.581 58.704 58.100 0.039 0.000 1.159 134 Y CB -0.305 38.168 38.460 0.021 0.000 1.008 134 Y HN -0.001 nan 8.280 nan 0.000 0.527 135 A N 0.368 123.288 122.820 0.167 0.000 1.933 135 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 135 A C 2.124 179.854 177.584 0.242 0.000 1.175 135 A CA 1.550 53.654 52.037 0.113 0.000 0.628 135 A CB -0.950 18.152 19.000 0.170 0.000 0.814 135 A HN 0.437 nan 8.150 nan 0.000 0.444 136 L N -0.223 121.151 121.223 0.253 0.000 2.046 136 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 136 L C 2.603 179.585 176.870 0.186 0.000 1.077 136 L CA 2.320 57.304 54.840 0.241 0.000 0.747 136 L CB -0.797 41.316 42.059 0.089 0.000 0.896 136 L HN 0.331 nan 8.230 nan 0.000 0.432 137 A N -0.849 122.048 122.820 0.128 0.000 1.929 137 A HA 0.080 4.399 4.320 -0.001 0.000 0.216 137 A C 2.384 180.029 177.584 0.102 0.000 1.176 137 A CA 1.333 53.435 52.037 0.110 0.000 0.628 137 A CB -0.978 18.088 19.000 0.111 0.000 0.816 137 A HN 0.537 nan 8.150 nan 0.000 0.444 138 A N -0.581 122.289 122.820 0.083 0.000 2.014 138 A HA 0.229 4.549 4.320 -0.001 0.000 0.218 138 A C 2.250 179.837 177.584 0.004 0.000 1.163 138 A CA 1.643 53.694 52.037 0.023 0.000 0.652 138 A CB -0.970 18.015 19.000 -0.025 0.000 0.808 138 A HN 0.612 nan 8.150 nan 0.000 0.449 139 G N -0.637 108.198 108.800 0.058 0.000 2.396 139 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.214 139 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.214 139 G C 1.695 176.704 174.900 0.182 0.000 1.166 139 G CA 0.428 45.617 45.100 0.148 0.000 0.793 139 G HN 0.464 nan 8.290 nan 0.000 0.533 140 R N 0.594 121.198 120.500 0.173 0.000 2.152 140 R HA 0.034 4.374 4.340 -0.001 0.000 0.232 140 R C 2.839 179.197 176.300 0.097 0.000 1.117 140 R CA 1.058 57.224 56.100 0.111 0.000 0.981 140 R CB -0.290 30.068 30.300 0.097 0.000 0.870 140 R HN 0.370 nan 8.270 nan 0.000 0.451 141 A N 1.135 124.024 122.820 0.115 0.000 1.874 141 A HA -0.034 4.286 4.320 -0.001 0.000 0.214 141 A C 2.171 179.853 177.584 0.162 0.000 1.189 141 A CA 0.742 52.883 52.037 0.172 0.000 0.615 141 A CB -0.339 18.730 19.000 0.116 0.000 0.830 141 A HN 0.141 nan 8.150 nan 0.000 0.443 142 L N -0.609 120.657 121.223 0.070 0.000 2.217 142 L HA -0.104 4.236 4.340 -0.001 0.000 0.211 142 L C 2.488 179.347 176.870 -0.018 0.000 1.107 142 L CA 1.540 56.396 54.840 0.027 0.000 0.783 142 L CB -0.275 41.771 42.059 -0.022 0.000 0.919 142 L HN 0.470 nan 8.230 nan 0.000 0.442 143 K N 0.889 121.268 120.400 -0.036 0.000 1.991 143 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 143 K C 2.256 178.822 176.600 -0.057 0.000 1.045 143 K CA 1.380 57.606 56.287 -0.101 0.000 0.937 143 K CB 0.004 32.471 32.500 -0.055 0.000 0.720 143 K HN -0.001 nan 8.250 nan 0.000 0.438 144 K N -0.725 119.622 120.400 -0.090 0.000 2.097 144 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 144 K C 1.640 178.013 176.600 -0.379 0.000 1.049 144 K CA 1.559 57.687 56.287 -0.265 0.000 0.933 144 K CB 0.046 32.292 32.500 -0.423 0.000 0.717 144 K HN 0.405 nan 8.250 nan 0.000 0.442 145 H N -2.426 116.655 119.070 0.018 0.000 2.750 145 H HA 0.241 4.797 4.556 -0.001 0.000 0.263 145 H C 0.397 175.734 175.328 0.015 0.000 0.964 145 H CA 0.787 56.844 56.048 0.016 0.000 1.205 145 H CB 1.264 31.033 29.762 0.011 0.000 1.454 145 H HN 0.219 nan 8.280 nan 0.000 0.503 146 A N 0.488 123.365 122.820 0.094 0.000 2.605 146 A HA 0.362 4.682 4.320 -0.001 0.000 0.292 146 A C 1.882 179.489 177.584 0.039 0.000 1.055 146 A CA 0.340 52.413 52.037 0.059 0.000 0.969 146 A CB -0.121 18.908 19.000 0.048 0.000 1.236 146 A HN 0.282 nan 8.150 nan 0.000 0.534 147 G N -0.591 108.230 108.800 0.036 0.000 2.848 147 G HA2 0.008 3.968 3.960 -0.001 0.000 0.208 147 G HA3 0.008 3.968 3.960 -0.001 0.000 0.208 147 G C 0.894 175.931 174.900 0.229 0.000 1.152 147 G CA 0.393 45.534 45.100 0.068 0.000 0.789 147 G HN 0.353 nan 8.290 nan 0.000 0.531 148 E N 0.678 120.954 120.200 0.128 0.000 2.482 148 E HA -0.022 4.327 4.350 -0.001 0.000 0.196 148 E C 1.470 178.126 176.600 0.092 0.000 1.047 148 E CA 0.664 57.125 56.400 0.102 0.000 0.869 148 E CB 0.251 29.987 29.700 0.061 0.000 0.836 148 E HN 0.528 nan 8.360 nan 0.000 0.520 149 S N -0.858 114.898 115.700 0.092 0.000 2.977 149 S HA 0.421 4.890 4.470 -0.001 0.000 0.250 149 S C 0.197 174.835 174.600 0.064 0.000 1.005 149 S CA -0.534 57.706 58.200 0.067 0.000 1.081 149 S CB 0.054 63.281 63.200 0.046 0.000 1.018 149 S HN -0.069 nan 8.310 nan 0.000 0.539 150 M N 2.343 121.999 119.600 0.093 0.000 2.284 150 M HA 0.375 4.854 4.480 -0.001 0.000 0.281 150 M C -0.184 176.197 176.300 0.134 0.000 1.083 150 M CA -0.302 55.037 55.300 0.066 0.000 0.965 150 M CB 2.640 35.240 32.600 0.001 0.000 1.717 150 M HN 0.353 nan 8.290 nan 0.000 0.479 151 S N 1.749 117.524 115.700 0.125 0.000 2.633 151 S HA 0.503 4.973 4.470 -0.001 0.000 0.257 151 S C 1.208 175.919 174.600 0.185 0.000 1.265 151 S CA 0.080 58.389 58.200 0.182 0.000 0.980 151 S CB 0.952 64.217 63.200 0.108 0.000 1.017 151 S HN 0.784 nan 8.310 nan 0.000 0.577 152 A N 0.821 123.766 122.820 0.208 0.000 1.969 152 A HA 0.023 4.343 4.320 -0.001 0.000 0.218 152 A C 2.363 180.021 177.584 0.123 0.000 1.169 152 A CA 1.583 53.724 52.037 0.174 0.000 0.635 152 A CB -1.401 17.703 19.000 0.175 0.000 0.810 152 A HN 1.208 nan 8.150 nan 0.000 0.445 153 S N -0.799 114.959 115.700 0.097 0.000 2.496 153 S HA 0.002 4.472 4.470 -0.001 0.000 0.224 153 S C 1.541 176.171 174.600 0.050 0.000 0.996 153 S CA 0.923 59.169 58.200 0.076 0.000 0.927 153 S CB -0.063 63.174 63.200 0.063 0.000 0.774 153 S HN 0.630 nan 8.310 nan 0.000 0.524 154 E N 1.265 121.490 120.200 0.042 0.000 2.072 154 E HA 0.079 4.429 4.350 -0.001 0.000 0.190 154 E C 1.821 178.411 176.600 -0.017 0.000 0.982 154 E CA 1.121 57.530 56.400 0.014 0.000 0.803 154 E CB -0.232 29.480 29.700 0.020 0.000 0.755 154 E HN 0.551 nan 8.360 nan 0.000 0.453 155 I N 0.814 121.373 120.570 -0.017 0.000 2.179 155 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 155 I C 2.489 178.527 176.117 -0.131 0.000 1.088 155 I CA 0.963 62.224 61.300 -0.065 0.000 1.357 155 I CB -0.315 37.666 38.000 -0.030 0.000 1.051 155 I HN 0.108 nan 8.210 nan 0.000 0.409 156 A N 0.928 123.751 122.820 0.005 0.000 1.940 156 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 156 A C 2.384 179.908 177.584 -0.099 0.000 1.176 156 A CA 2.127 54.184 52.037 0.032 0.000 0.631 156 A CB -0.628 18.505 19.000 0.222 0.000 0.814 156 A HN 0.398 nan 8.150 nan 0.000 0.446 157 R N -0.423 120.045 120.500 -0.053 0.000 2.073 157 R HA 0.077 4.416 4.340 -0.001 0.000 0.229 157 R C 2.117 178.361 176.300 -0.093 0.000 1.120 157 R CA 1.553 57.623 56.100 -0.049 0.000 0.967 157 R CB -0.452 29.839 30.300 -0.015 0.000 0.862 157 R HN 0.356 nan 8.270 nan 0.000 0.436 158 A N 0.358 123.107 122.820 -0.118 0.000 1.970 158 A HA 0.121 4.441 4.320 -0.001 0.000 0.216 158 A C 2.280 179.757 177.584 -0.179 0.000 1.170 158 A CA 1.130 53.096 52.037 -0.118 0.000 0.645 158 A CB -0.617 18.326 19.000 -0.094 0.000 0.816 158 A HN 0.494 nan 8.150 nan 0.000 0.447 159 A N -0.848 121.771 122.820 -0.335 0.000 2.015 159 A HA 0.068 4.388 4.320 -0.001 0.000 0.219 159 A C 1.966 179.375 177.584 -0.292 0.000 1.163 159 A CA 1.297 53.065 52.037 -0.449 0.000 0.646 159 A CB -0.287 18.033 19.000 -1.133 0.000 0.806 159 A HN 0.395 nan 8.150 nan 0.000 0.448 160 L N -0.459 120.626 121.223 -0.230 0.000 2.249 160 L HA 0.036 4.375 4.340 -0.001 0.000 0.207 160 L C 2.083 178.926 176.870 -0.044 0.000 1.090 160 L CA 1.605 56.391 54.840 -0.089 0.000 0.802 160 L CB -1.075 40.957 42.059 -0.045 0.000 0.947 160 L HN 0.493 nan 8.230 nan 0.000 0.453 161 E N -1.066 119.100 120.200 -0.057 0.000 2.072 161 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 161 E C 1.919 178.497 176.600 -0.036 0.000 0.985 161 E CA 1.734 58.113 56.400 -0.036 0.000 0.801 161 E CB 0.103 29.780 29.700 -0.039 0.000 0.750 161 E HN 0.371 nan 8.360 nan 0.000 0.452 162 T N 0.585 115.110 114.554 -0.049 0.000 2.737 162 T HA -0.133 4.216 4.350 -0.001 0.000 0.265 162 T C 1.952 176.639 174.700 -0.023 0.000 1.038 162 T CA 1.191 63.267 62.100 -0.040 0.000 1.144 162 T CB -0.214 68.627 68.868 -0.044 0.000 0.866 162 T HN 0.236 nan 8.240 nan 0.000 0.434 163 A N 1.134 123.958 122.820 0.007 0.000 1.972 163 A HA 0.118 4.438 4.320 -0.001 0.000 0.219 163 A C 2.525 180.132 177.584 0.037 0.000 1.169 163 A CA 1.762 53.843 52.037 0.074 0.000 0.635 163 A CB -1.110 17.962 19.000 0.121 0.000 0.810 163 A HN 0.520 nan 8.150 nan 0.000 0.446 164 G N -1.030 107.777 108.800 0.012 0.000 2.511 164 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.217 164 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.217 164 G C 1.377 176.260 174.900 -0.028 0.000 1.133 164 G CA 0.847 45.950 45.100 0.004 0.000 0.792 164 G HN 0.638 nan 8.290 nan 0.000 0.539 165 E N -0.006 120.169 120.200 -0.043 0.000 2.152 165 E HA -0.024 4.326 4.350 -0.001 0.000 0.192 165 E C 2.368 178.912 176.600 -0.094 0.000 0.983 165 E CA 1.021 57.386 56.400 -0.060 0.000 0.818 165 E CB -0.052 29.614 29.700 -0.056 0.000 0.758 165 E HN 0.672 nan 8.360 nan 0.000 0.467 166 I N -2.379 118.112 120.570 -0.132 0.000 3.300 166 I HA 0.197 4.366 4.170 -0.001 0.000 0.279 166 I C 0.979 176.943 176.117 -0.255 0.000 1.172 166 I CA -0.392 60.780 61.300 -0.214 0.000 1.431 166 I CB 0.282 38.104 38.000 -0.297 0.000 1.240 166 I HN -0.061 nan 8.210 nan 0.000 0.453 167 C N 3.498 122.674 119.300 -0.207 0.000 2.576 167 C HA 0.323 4.783 4.460 -0.001 0.000 0.401 167 C C 2.115 177.032 174.990 -0.122 0.000 1.314 167 C CA -0.195 58.757 59.018 -0.111 0.000 1.855 167 C CB 0.183 28.005 27.740 0.137 0.000 2.537 167 C HN 0.456 nan 8.230 nan 0.000 0.578 168 V N 3.919 123.680 119.914 -0.255 0.000 3.380 168 V HA 0.040 4.159 4.120 -0.001 0.000 0.268 168 V C 1.002 176.890 176.094 -0.343 0.000 1.168 168 V CA 1.172 63.272 62.300 -0.332 0.000 1.156 168 V CB -1.353 30.187 31.823 -0.472 0.000 0.785 168 V HN 0.958 nan 8.190 nan 0.000 0.487 169 Y N 0.671 120.930 120.300 -0.068 0.000 2.485 169 Y HA 0.394 4.943 4.550 -0.001 0.000 0.260 169 Y C 0.753 176.635 175.900 -0.029 0.000 1.173 169 Y CA -0.211 57.830 58.100 -0.099 0.000 1.252 169 Y CB 0.623 38.978 38.460 -0.174 0.000 1.123 169 Y HN 0.254 nan 8.280 nan 0.000 0.524 170 T N 1.244 115.854 114.554 0.092 0.000 2.881 170 T HA 0.273 4.622 4.350 -0.001 0.000 0.290 170 T C -0.753 173.976 174.700 0.048 0.000 1.000 170 T CA -0.974 61.176 62.100 0.084 0.000 0.978 170 T CB 1.500 70.427 68.868 0.100 0.000 0.997 170 T HN 0.220 nan 8.240 nan 0.000 0.443 171 N N 0.432 119.166 118.700 0.057 0.000 2.653 171 N HA 0.363 5.103 4.740 -0.001 0.000 0.294 171 N C -0.388 175.151 175.510 0.047 0.000 1.305 171 N CA -1.088 51.994 53.050 0.053 0.000 0.827 171 N CB 0.682 39.219 38.487 0.082 0.000 1.415 171 N HN 0.587 nan 8.380 nan 0.000 0.546 172 D N -2.023 118.403 120.400 0.044 0.000 2.336 172 D HA 0.028 4.667 4.640 -0.001 0.000 0.228 172 D C -0.449 175.874 176.300 0.037 0.000 1.120 172 D CA -0.024 53.995 54.000 0.030 0.000 0.839 172 D CB -0.054 40.756 40.800 0.017 0.000 0.932 172 D HN 0.239 nan 8.370 nan 0.000 0.509 173 Q N 1.004 120.836 119.800 0.054 0.000 2.571 173 Q HA 0.345 4.684 4.340 -0.001 0.000 0.222 173 Q C -0.324 175.708 176.000 0.053 0.000 1.167 173 Q CA -0.139 55.698 55.803 0.056 0.000 0.966 173 Q CB 0.900 29.684 28.738 0.077 0.000 1.274 173 Q HN 0.456 nan 8.270 nan 0.000 0.552 174 I N 1.731 122.326 120.570 0.042 0.000 2.488 174 I HA 0.371 4.541 4.170 -0.001 0.000 0.299 174 I C 0.162 176.307 176.117 0.047 0.000 0.984 174 I CA -0.674 60.653 61.300 0.043 0.000 1.250 174 I CB 1.265 39.284 38.000 0.031 0.000 1.389 174 I HN 0.326 nan 8.210 nan 0.000 0.488 175 I N 6.568 127.171 120.570 0.055 0.000 2.439 175 I HA 0.349 4.519 4.170 -0.001 0.000 0.283 175 I C -1.030 175.125 176.117 0.062 0.000 1.023 175 I CA -0.377 60.958 61.300 0.058 0.000 1.100 175 I CB 1.646 39.685 38.000 0.064 0.000 1.238 175 I HN 0.367 nan 8.210 nan 0.000 0.445 176 L N 7.038 128.294 121.223 0.055 0.000 2.322 176 L HA 0.600 4.940 4.340 -0.001 0.000 0.281 176 L C -0.955 175.947 176.870 0.054 0.000 1.014 176 L CA -0.247 54.628 54.840 0.059 0.000 0.815 176 L CB 1.178 43.268 42.059 0.053 0.000 1.247 176 L HN 0.455 nan 8.230 nan 0.000 0.421 177 E N 4.337 124.572 120.200 0.058 0.000 2.290 177 E HA 0.386 4.735 4.350 -0.001 0.000 0.274 177 E C -1.571 175.059 176.600 0.051 0.000 0.889 177 E CA -0.516 55.913 56.400 0.048 0.000 0.760 177 E CB 2.374 32.100 29.700 0.044 0.000 1.206 177 E HN 0.687 nan 8.360 nan 0.000 0.419 178 E N 2.065 122.291 120.200 0.044 0.000 2.433 178 E HA 0.680 5.030 4.350 -0.001 0.000 0.273 178 E C -0.596 176.025 176.600 0.036 0.000 0.950 178 E CA -0.938 55.489 56.400 0.045 0.000 0.796 178 E CB 1.552 31.281 29.700 0.048 0.000 1.330 178 E HN 0.172 nan 8.360 nan 0.000 0.455 179 L N 0.937 122.182 121.223 0.037 0.000 2.334 179 L HA 0.453 4.792 4.340 -0.001 0.000 0.272 179 L C 0.351 177.237 176.870 0.027 0.000 1.020 179 L CA -0.981 53.877 54.840 0.029 0.000 0.812 179 L CB 1.112 43.191 42.059 0.033 0.000 1.264 179 L HN 0.657 nan 8.230 nan 0.000 0.439 180 E N 0.000 120.211 120.200 0.018 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 180 E CA 0.000 56.409 56.400 0.015 0.000 0.976 180 E CB 0.000 29.706 29.700 0.010 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440