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_J 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 0.000 174.563 174.600 -0.062 0.000 1.055 1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 1 S CB 0.000 63.259 63.200 0.098 0.000 0.593 2 S N 3.049 118.688 115.700 -0.101 0.000 2.515 2 S HA 0.196 4.666 4.470 -0.001 0.000 0.231 2 S C 0.323 174.746 174.600 -0.295 0.000 0.987 2 S CA 0.374 58.377 58.200 -0.329 0.000 0.936 2 S CB -0.372 62.441 63.200 -0.644 0.000 0.766 2 S HN 0.631 nan 8.310 nan 0.000 0.528 3 F N 2.693 122.662 119.950 0.032 0.000 2.467 3 F HA 0.157 4.683 4.527 -0.000 0.000 0.362 3 F C 1.264 177.026 175.800 -0.063 0.000 1.090 3 F CA -0.264 57.787 58.000 0.085 0.000 1.202 3 F CB 0.363 39.428 39.000 0.107 0.000 1.113 3 F HN 0.157 nan 8.300 nan 0.000 0.541 4 H N 2.640 121.770 119.070 0.100 0.000 2.580 4 H HA 0.384 4.939 4.556 -0.001 0.000 0.322 4 H C 0.097 175.423 175.328 -0.005 0.000 1.082 4 H CA -0.766 55.251 56.048 -0.051 0.000 1.383 4 H CB 1.286 30.922 29.762 -0.209 0.000 1.450 4 H HN 0.752 nan 8.280 nan 0.000 0.505 5 A N 3.453 126.290 122.820 0.028 0.000 2.531 5 A HA 0.075 4.395 4.320 -0.001 0.000 0.236 5 A C 1.148 178.748 177.584 0.027 0.000 1.062 5 A CA 0.010 52.032 52.037 -0.025 0.000 0.760 5 A CB -0.137 18.808 19.000 -0.092 0.000 0.995 5 A HN 0.822 nan 8.150 nan 0.000 0.501 6 T N 0.384 114.939 114.554 0.003 0.000 2.689 6 T HA 0.458 4.807 4.350 -0.001 0.000 0.308 6 T C 0.372 175.095 174.700 0.038 0.000 1.021 6 T CA 0.217 62.341 62.100 0.039 0.000 0.973 6 T CB 0.182 69.065 68.868 0.025 0.000 1.113 6 T HN 0.613 nan 8.240 nan 0.000 0.522 7 T N 0.955 115.549 114.554 0.066 0.000 2.867 7 T HA 0.655 5.004 4.350 -0.001 0.000 0.282 7 T C -0.315 174.436 174.700 0.084 0.000 1.000 7 T CA -0.562 61.586 62.100 0.080 0.000 1.042 7 T CB 0.395 69.329 68.868 0.109 0.000 0.973 7 T HN 0.565 nan 8.240 nan 0.000 0.465 8 I N 2.532 123.159 120.570 0.096 0.000 2.569 8 I HA 0.549 4.719 4.170 -0.001 0.000 0.290 8 I C -1.329 174.892 176.117 0.173 0.000 1.088 8 I CA -0.930 60.438 61.300 0.114 0.000 1.047 8 I CB 2.132 40.172 38.000 0.066 0.000 1.237 8 I HN 0.577 nan 8.210 nan 0.000 0.421 9 F N 5.506 125.473 119.950 0.028 0.000 2.565 9 F HA 0.861 5.388 4.527 -0.001 0.000 0.313 9 F C -0.983 174.833 175.800 0.027 0.000 1.091 9 F CA -0.378 57.637 58.000 0.026 0.000 0.915 9 F CB 1.781 40.797 39.000 0.027 0.000 1.208 9 F HN 0.469 nan 8.300 nan 0.000 0.453 10 A N 4.951 127.367 122.820 -0.674 0.000 2.455 10 A HA 0.778 5.098 4.320 -0.001 0.000 0.300 10 A C -2.110 175.147 177.584 -0.546 0.000 1.040 10 A CA -0.682 51.129 52.037 -0.376 0.000 0.697 10 A CB 1.652 20.539 19.000 -0.188 0.000 1.265 10 A HN 1.109 nan 8.150 nan 0.000 0.407 11 V N 1.908 121.702 119.914 -0.199 0.000 3.049 11 V HA 0.640 4.759 4.120 -0.001 0.000 0.309 11 V C -1.352 174.757 176.094 0.025 0.000 1.148 11 V CA -0.417 61.831 62.300 -0.086 0.000 0.990 11 V CB 2.274 34.161 31.823 0.106 0.000 1.039 11 V HN 1.003 nan 8.190 nan 0.000 0.430 12 Q N 3.494 123.321 119.800 0.043 0.000 2.333 12 Q HA 0.615 4.955 4.340 -0.001 0.000 0.267 12 Q C -1.771 174.328 176.000 0.166 0.000 1.012 12 Q CA -0.630 55.222 55.803 0.082 0.000 0.824 12 Q CB 2.193 30.958 28.738 0.045 0.000 1.290 12 Q HN 0.832 nan 8.270 nan 0.000 0.449 13 H N 1.816 120.903 119.070 0.029 0.000 3.188 13 H HA 0.152 4.707 4.556 -0.001 0.000 0.325 13 H C -1.305 174.038 175.328 0.026 0.000 1.033 13 H CA -0.616 55.451 56.048 0.031 0.000 1.443 13 H CB 0.508 30.298 29.762 0.046 0.000 1.968 13 H HN 0.615 nan 8.280 nan 0.000 0.449 14 K N 3.863 124.095 120.400 -0.279 0.000 3.148 14 K HA -0.206 4.113 4.320 -0.001 0.000 0.267 14 K C 0.835 177.374 176.600 -0.100 0.000 0.996 14 K CA 1.025 57.168 56.287 -0.241 0.000 0.737 14 K CB -1.596 30.684 32.500 -0.368 0.000 1.308 14 K HN 1.212 nan 8.250 nan 0.000 0.470 15 G N -0.496 108.278 108.800 -0.043 0.000 2.148 15 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.254 15 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.254 15 G C -0.113 174.791 174.900 0.006 0.000 0.981 15 G CA 0.413 45.505 45.100 -0.013 0.000 0.670 15 G HN 0.242 nan 8.290 nan 0.000 0.528 16 R N -0.158 120.355 120.500 0.021 0.000 2.778 16 R HA 0.803 5.142 4.340 -0.001 0.000 0.277 16 R C -0.701 175.636 176.300 0.063 0.000 0.977 16 R CA -0.588 55.538 56.100 0.043 0.000 0.950 16 R CB 1.780 32.114 30.300 0.056 0.000 1.165 16 R HN 0.151 nan 8.270 nan 0.000 0.474 17 S N 0.341 116.077 115.700 0.059 0.000 2.733 17 S HA 0.706 5.175 4.470 -0.001 0.000 0.294 17 S C -1.181 173.456 174.600 0.063 0.000 1.149 17 S CA -0.631 57.604 58.200 0.058 0.000 1.034 17 S CB 1.880 65.106 63.200 0.043 0.000 1.015 17 S HN 0.701 nan 8.310 nan 0.000 0.486 18 A N 3.329 126.196 122.820 0.078 0.000 2.401 18 A HA 0.915 5.235 4.320 -0.001 0.000 0.310 18 A C -0.948 176.694 177.584 0.097 0.000 1.075 18 A CA -0.692 51.399 52.037 0.090 0.000 0.746 18 A CB 1.610 20.678 19.000 0.114 0.000 1.277 18 A HN 0.775 nan 8.150 nan 0.000 0.425 19 M N 2.311 121.968 119.600 0.095 0.000 2.204 19 M HA 0.489 4.968 4.480 -0.001 0.000 0.293 19 M C -0.448 175.930 176.300 0.129 0.000 0.994 19 M CA -0.157 55.206 55.300 0.105 0.000 0.925 19 M CB 1.766 34.401 32.600 0.057 0.000 1.577 19 M HN 0.903 nan 8.290 nan 0.000 0.439 20 S N 2.734 118.549 115.700 0.191 0.000 2.739 20 S HA 1.061 5.531 4.470 -0.001 0.000 0.306 20 S C -0.250 174.434 174.600 0.140 0.000 1.115 20 S CA -0.563 57.726 58.200 0.149 0.000 0.985 20 S CB 2.040 65.321 63.200 0.136 0.000 1.133 20 S HN 1.021 nan 8.310 nan 0.000 0.541 21 G N 0.652 109.513 108.800 0.101 0.000 2.433 21 G HA2 0.412 4.371 3.960 -0.001 0.000 0.306 21 G HA3 0.412 4.371 3.960 -0.001 0.000 0.306 21 G C -1.670 173.271 174.900 0.069 0.000 1.627 21 G CA -0.709 44.444 45.100 0.089 0.000 0.893 21 G HN 0.858 nan 8.290 nan 0.000 0.648 22 D N 0.077 120.517 120.400 0.066 0.000 2.423 22 D HA 0.530 5.170 4.640 -0.001 0.000 0.255 22 D C 1.076 177.412 176.300 0.061 0.000 1.174 22 D CA 0.012 54.049 54.000 0.062 0.000 1.008 22 D CB 1.851 42.690 40.800 0.065 0.000 1.101 22 D HN 0.673 nan 8.370 nan 0.000 0.516 23 G N -1.041 107.799 108.800 0.067 0.000 3.159 23 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.232 23 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.232 23 G C 0.593 175.533 174.900 0.066 0.000 1.116 23 G CA -0.273 44.867 45.100 0.066 0.000 0.767 23 G HN 0.530 nan 8.290 nan 0.000 0.547 24 Q N 0.993 120.838 119.800 0.075 0.000 2.289 24 Q HA 0.365 4.705 4.340 -0.001 0.000 0.273 24 Q C -1.057 174.989 176.000 0.077 0.000 1.029 24 Q CA 0.084 55.929 55.803 0.070 0.000 0.896 24 Q CB 1.006 29.798 28.738 0.089 0.000 1.182 24 Q HN 0.006 nan 8.270 nan 0.000 0.385 25 V N 4.846 124.797 119.914 0.062 0.000 2.357 25 V HA 0.287 4.407 4.120 -0.001 0.000 0.281 25 V C -0.534 175.681 176.094 0.202 0.000 1.015 25 V CA -0.559 61.818 62.300 0.129 0.000 0.827 25 V CB 1.751 33.624 31.823 0.084 0.000 1.018 25 V HN 0.826 nan 8.190 nan 0.000 0.432 26 T N 4.952 119.670 114.554 0.272 0.000 2.895 26 T HA 0.660 5.010 4.350 -0.001 0.000 0.283 26 T C -0.870 174.028 174.700 0.331 0.000 1.014 26 T CA -0.348 61.903 62.100 0.252 0.000 1.037 26 T CB 1.791 70.759 68.868 0.167 0.000 1.006 26 T HN 0.404 nan 8.240 nan 0.000 0.468 27 F N 1.640 121.591 119.950 0.003 0.000 2.518 27 F HA 0.616 5.143 4.527 -0.000 0.000 0.323 27 F C 0.520 176.245 175.800 -0.126 0.000 1.129 27 F CA 0.368 58.199 58.000 -0.283 0.000 0.920 27 F CB 0.662 39.346 39.000 -0.527 0.000 1.160 27 F HN 1.021 nan 8.300 nan 0.000 0.440 28 G N 4.907 113.176 108.800 -0.886 0.000 2.632 28 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.224 28 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.224 28 G C 0.467 175.305 174.900 -0.104 0.000 1.341 28 G CA 0.096 44.830 45.100 -0.611 0.000 0.880 28 G HN 0.725 nan 8.290 nan 0.000 0.566 29 Q N -0.815 118.948 119.800 -0.063 0.000 2.077 29 Q HA -0.036 4.303 4.340 -0.001 0.000 0.206 29 Q C 2.451 178.507 176.000 0.094 0.000 0.989 29 Q CA 3.161 59.005 55.803 0.067 0.000 0.853 29 Q CB -0.257 28.492 28.738 0.019 0.000 0.907 29 Q HN 1.549 nan 8.270 nan 0.000 0.418 30 A N -1.155 121.680 122.820 0.026 0.000 2.665 30 A HA 0.297 4.617 4.320 -0.001 0.000 0.268 30 A C -0.348 177.248 177.584 0.020 0.000 1.044 30 A CA -0.295 51.751 52.037 0.014 0.000 0.993 30 A CB 0.950 19.942 19.000 -0.014 0.000 1.229 30 A HN 0.050 nan 8.150 nan 0.000 0.576 31 V N 1.141 121.086 119.914 0.053 0.000 2.483 31 V HA 0.416 4.536 4.120 -0.001 0.000 0.295 31 V C -0.361 175.791 176.094 0.097 0.000 1.035 31 V CA -0.507 61.843 62.300 0.083 0.000 0.896 31 V CB 1.779 33.681 31.823 0.131 0.000 0.986 31 V HN 0.127 nan 8.190 nan 0.000 0.447 32 V N 6.257 126.201 119.914 0.050 0.000 2.350 32 V HA 0.259 4.379 4.120 -0.001 0.000 0.276 32 V C 0.816 176.875 176.094 -0.058 0.000 1.028 32 V CA -0.337 61.952 62.300 -0.019 0.000 0.860 32 V CB 1.380 33.148 31.823 -0.092 0.000 0.990 32 V HN 0.808 nan 8.190 nan 0.000 0.453 33 M N 2.709 122.300 119.600 -0.015 0.000 2.299 33 M HA 0.215 4.694 4.480 -0.001 0.000 0.264 33 M C 0.781 177.026 176.300 -0.092 0.000 1.095 33 M CA 1.225 56.524 55.300 -0.001 0.000 1.165 33 M CB -0.160 32.508 32.600 0.114 0.000 1.349 33 M HN 0.514 nan 8.290 nan 0.000 0.446 34 K N -0.259 120.053 120.400 -0.147 0.000 2.469 34 K HA 0.296 4.615 4.320 -0.001 0.000 0.254 34 K C -0.006 176.448 176.600 -0.242 0.000 0.939 34 K CA -0.378 55.826 56.287 -0.138 0.000 0.812 34 K CB 1.950 34.439 32.500 -0.019 0.000 1.301 34 K HN 0.145 nan 8.250 nan 0.000 0.433 35 H N 0.284 119.383 119.070 0.049 0.000 2.885 35 H HA 0.026 4.582 4.556 -0.001 0.000 0.260 35 H C 1.069 176.420 175.328 0.037 0.000 0.985 35 H CA 0.962 57.035 56.048 0.043 0.000 1.210 35 H CB 1.190 30.972 29.762 0.033 0.000 1.466 35 H HN 0.729 nan 8.280 nan 0.000 0.493 36 T N -1.520 113.119 114.554 0.141 0.000 3.014 36 T HA 0.380 4.730 4.350 -0.001 0.000 0.250 36 T C 1.224 175.962 174.700 0.063 0.000 1.060 36 T CA 0.270 62.426 62.100 0.093 0.000 1.040 36 T CB 0.001 68.917 68.868 0.080 0.000 0.971 36 T HN 0.299 nan 8.240 nan 0.000 0.497 37 A N 2.018 124.867 122.820 0.049 0.000 2.617 37 A HA 0.059 4.378 4.320 -0.001 0.000 0.232 37 A C 0.519 178.123 177.584 0.033 0.000 1.027 37 A CA 0.249 52.304 52.037 0.029 0.000 0.806 37 A CB -0.328 18.678 19.000 0.010 0.000 0.908 37 A HN 0.718 nan 8.150 nan 0.000 0.484 38 R N 2.167 122.684 120.500 0.029 0.000 2.288 38 R HA 0.362 4.702 4.340 -0.001 0.000 0.326 38 R C -0.159 176.165 176.300 0.041 0.000 0.959 38 R CA -0.628 55.497 56.100 0.041 0.000 0.834 38 R CB 0.478 30.807 30.300 0.048 0.000 1.157 38 R HN 0.662 nan 8.270 nan 0.000 0.470 39 K N 3.189 123.619 120.400 0.051 0.000 2.402 39 K HA 0.185 4.504 4.320 -0.001 0.000 0.204 39 K C -0.549 176.126 176.600 0.124 0.000 1.056 39 K CA 0.037 56.365 56.287 0.068 0.000 1.069 39 K CB 1.484 33.999 32.500 0.024 0.000 0.888 39 K HN 0.299 nan 8.250 nan 0.000 0.546 40 V N 2.012 121.985 119.914 0.098 0.000 2.376 40 V HA 0.376 4.496 4.120 -0.001 0.000 0.287 40 V C -0.201 175.922 176.094 0.049 0.000 1.015 40 V CA -0.729 61.622 62.300 0.085 0.000 0.834 40 V CB 1.720 33.585 31.823 0.071 0.000 1.001 40 V HN 0.081 nan 8.190 nan 0.000 0.428 41 R N 2.805 123.304 120.500 -0.003 0.000 2.892 41 R HA 0.649 4.989 4.340 -0.001 0.000 0.265 41 R C -0.699 175.533 176.300 -0.113 0.000 1.025 41 R CA -0.999 55.063 56.100 -0.063 0.000 0.982 41 R CB 2.497 32.727 30.300 -0.118 0.000 1.185 41 R HN 0.514 nan 8.270 nan 0.000 0.484 42 K N 1.220 121.577 120.400 -0.071 0.000 2.130 42 K HA 0.429 4.749 4.320 -0.001 0.000 0.268 42 K C -1.061 175.500 176.600 -0.066 0.000 0.983 42 K CA -0.567 55.690 56.287 -0.050 0.000 0.893 42 K CB 1.029 33.526 32.500 -0.005 0.000 1.066 42 K HN 0.090 nan 8.250 nan 0.000 0.450 43 L N 2.121 123.329 121.223 -0.025 0.000 2.283 43 L HA 0.454 4.794 4.340 -0.001 0.000 0.259 43 L C -0.498 176.488 176.870 0.193 0.000 1.027 43 L CA -0.385 54.479 54.840 0.040 0.000 0.828 43 L CB 0.773 42.832 42.059 0.001 0.000 1.380 43 L HN 0.672 nan 8.230 nan 0.000 0.425 44 F N 3.286 123.237 119.950 0.002 0.000 2.985 44 F HA -0.277 4.250 4.527 -0.001 0.000 0.303 44 F C 0.661 176.461 175.800 0.000 0.000 0.976 44 F CA 0.489 58.491 58.000 0.004 0.000 1.013 44 F CB -1.182 37.826 39.000 0.014 0.000 1.060 44 F HN 0.767 nan 8.300 nan 0.000 0.780 45 N N -0.149 118.520 118.700 -0.051 0.000 2.725 45 N HA -0.194 4.545 4.740 -0.001 0.000 0.251 45 N C 1.043 176.512 175.510 -0.067 0.000 1.031 45 N CA 1.680 54.668 53.050 -0.104 0.000 0.720 45 N CB -1.442 36.918 38.487 -0.212 0.000 0.930 45 N HN 1.746 nan 8.380 nan 0.000 0.543 46 G N -0.719 108.078 108.800 -0.005 0.000 2.179 46 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.257 46 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.257 46 G C 0.898 175.811 174.900 0.023 0.000 1.010 46 G CA 1.088 46.194 45.100 0.009 0.000 0.736 46 G HN 0.587 nan 8.290 nan 0.000 0.513 47 K N -0.992 119.440 120.400 0.054 0.000 2.308 47 K HA 0.373 4.693 4.320 -0.001 0.000 0.197 47 K C 1.170 177.852 176.600 0.136 0.000 1.049 47 K CA 1.013 57.353 56.287 0.088 0.000 0.991 47 K CB 0.808 33.369 32.500 0.102 0.000 0.836 47 K HN 0.814 nan 8.250 nan 0.000 0.500 48 V N -0.406 119.609 119.914 0.167 0.000 2.680 48 V HA 0.495 4.615 4.120 -0.001 0.000 0.309 48 V C -0.953 175.178 176.094 0.061 0.000 1.052 48 V CA -1.101 61.281 62.300 0.137 0.000 0.908 48 V CB 1.570 33.517 31.823 0.207 0.000 1.001 48 V HN -0.035 nan 8.190 nan 0.000 0.431 49 L N 4.750 125.990 121.223 0.028 0.000 2.295 49 L HA 0.885 5.224 4.340 -0.001 0.000 0.285 49 L C 0.360 177.196 176.870 -0.058 0.000 1.035 49 L CA -0.501 54.329 54.840 -0.017 0.000 0.806 49 L CB 1.554 43.616 42.059 0.006 0.000 1.214 49 L HN 0.958 nan 8.230 nan 0.000 0.426 50 A N 2.124 124.860 122.820 -0.140 0.000 2.343 50 A HA 0.812 5.132 4.320 -0.001 0.000 0.316 50 A C -0.091 177.507 177.584 0.023 0.000 1.104 50 A CA -0.425 51.526 52.037 -0.142 0.000 0.768 50 A CB 1.513 20.250 19.000 -0.438 0.000 1.213 50 A HN 0.757 nan 8.150 nan 0.000 0.456 51 G N 0.644 109.530 108.800 0.144 0.000 2.487 51 G HA2 0.575 4.535 3.960 -0.001 0.000 0.314 51 G HA3 0.575 4.535 3.960 -0.001 0.000 0.314 51 G C -1.432 173.652 174.900 0.307 0.000 1.267 51 G CA -0.308 44.918 45.100 0.209 0.000 0.937 51 G HN 0.690 nan 8.290 nan 0.000 0.481 52 F N 2.976 123.009 119.950 0.138 0.000 2.539 52 F HA 0.595 5.122 4.527 -0.001 0.000 0.318 52 F C 0.644 176.418 175.800 -0.044 0.000 1.135 52 F CA -0.983 57.008 58.000 -0.015 0.000 0.915 52 F CB 2.380 41.237 39.000 -0.238 0.000 1.176 52 F HN 0.536 nan 8.300 nan 0.000 0.440 53 A N 4.080 126.467 122.820 -0.722 0.000 2.132 53 A HA 0.391 4.711 4.320 -0.001 0.000 0.213 53 A C 1.326 178.569 177.584 -0.568 0.000 1.154 53 A CA 0.705 52.462 52.037 -0.467 0.000 0.753 53 A CB -0.928 17.896 19.000 -0.293 0.000 0.826 53 A HN 0.874 nan 8.150 nan 0.000 0.469 54 G N -0.017 108.096 108.800 -1.146 0.000 2.514 54 G HA2 0.347 4.307 3.960 -0.001 0.000 0.245 54 G HA3 0.347 4.307 3.960 -0.001 0.000 0.245 54 G C 0.643 175.442 174.900 -0.169 0.000 1.488 54 G CA 0.449 45.219 45.100 -0.551 0.000 1.063 54 G HN 0.756 nan 8.290 nan 0.000 0.557 55 S N -1.382 114.324 115.700 0.011 0.000 2.600 55 S HA 0.164 4.634 4.470 -0.001 0.000 0.265 55 S C 1.664 176.237 174.600 -0.046 0.000 1.325 55 S CA 0.147 58.315 58.200 -0.052 0.000 1.002 55 S CB 1.376 64.548 63.200 -0.047 0.000 0.921 55 S HN 1.397 nan 8.310 nan 0.000 0.554 56 V N -0.395 119.439 119.914 -0.132 0.000 2.379 56 V HA 0.099 4.219 4.120 -0.001 0.000 0.245 56 V C 2.642 178.636 176.094 -0.167 0.000 1.044 56 V CA 1.580 63.730 62.300 -0.250 0.000 1.036 56 V CB -1.942 29.768 31.823 -0.188 0.000 0.664 56 V HN 1.046 nan 8.190 nan 0.000 0.453 57 A N 0.330 123.147 122.820 -0.006 0.000 2.019 57 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 57 A C 1.887 179.452 177.584 -0.033 0.000 1.164 57 A CA 2.010 54.085 52.037 0.063 0.000 0.644 57 A CB -0.700 18.324 19.000 0.040 0.000 0.805 57 A HN 0.649 nan 8.150 nan 0.000 0.449 58 D N -0.217 120.117 120.400 -0.110 0.000 2.149 58 D HA 0.097 4.736 4.640 -0.001 0.000 0.206 58 D C 2.309 178.266 176.300 -0.571 0.000 0.967 58 D CA 1.306 55.153 54.000 -0.254 0.000 0.848 58 D CB -0.608 40.130 40.800 -0.103 0.000 0.998 58 D HN 0.354 nan 8.370 nan 0.000 0.474 59 A N 0.518 122.996 122.820 -0.571 0.000 1.986 59 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 59 A C 1.934 178.882 177.584 -1.060 0.000 1.171 59 A CA 1.238 52.673 52.037 -1.003 0.000 0.640 59 A CB -0.826 17.761 19.000 -0.688 0.000 0.811 59 A HN 0.118 nan 8.150 nan 0.000 0.451 60 F N 0.029 119.734 119.950 -0.408 0.000 2.187 60 F HA -0.018 4.509 4.527 -0.001 0.000 0.295 60 F C 2.695 178.388 175.800 -0.179 0.000 1.091 60 F CA 1.562 59.456 58.000 -0.178 0.000 1.308 60 F CB -1.083 37.873 39.000 -0.073 0.000 1.030 60 F HN 0.122 nan 8.300 nan 0.000 0.487 61 T N 0.455 114.973 114.554 -0.061 0.000 2.867 61 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 61 T C 2.189 176.768 174.700 -0.202 0.000 1.057 61 T CA 0.980 63.014 62.100 -0.111 0.000 1.136 61 T CB -0.306 68.478 68.868 -0.141 0.000 0.874 61 T HN 0.155 nan 8.240 nan 0.000 0.466 62 L N -0.660 120.320 121.223 -0.405 0.000 2.307 62 L HA 0.135 4.475 4.340 -0.001 0.000 0.211 62 L C 2.078 178.881 176.870 -0.111 0.000 1.099 62 L CA 0.547 55.106 54.840 -0.468 0.000 0.816 62 L CB -0.264 41.230 42.059 -0.942 0.000 0.952 62 L HN 0.188 nan 8.230 nan 0.000 0.455 63 F N 0.795 120.658 119.950 -0.145 0.000 2.149 63 F HA -0.099 4.428 4.527 -0.001 0.000 0.294 63 F C 2.522 178.367 175.800 0.074 0.000 1.095 63 F CA 0.740 58.738 58.000 -0.002 0.000 1.276 63 F CB -0.796 38.230 39.000 0.044 0.000 1.023 63 F HN 0.064 nan 8.300 nan 0.000 0.480 64 E N 0.244 120.593 120.200 0.247 0.000 2.070 64 E HA -0.253 4.097 4.350 -0.001 0.000 0.197 64 E C 2.154 178.807 176.600 0.087 0.000 1.004 64 E CA 1.579 58.062 56.400 0.137 0.000 0.805 64 E CB -0.182 29.566 29.700 0.080 0.000 0.744 64 E HN 0.320 nan 8.360 nan 0.000 0.451 65 K N -0.234 120.202 120.400 0.059 0.000 2.148 65 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 65 K C 1.862 178.508 176.600 0.078 0.000 1.050 65 K CA 0.820 57.127 56.287 0.034 0.000 0.942 65 K CB -0.117 32.374 32.500 -0.014 0.000 0.724 65 K HN 0.090 nan 8.250 nan 0.000 0.446 66 F N 1.472 121.405 119.950 -0.028 0.000 2.259 66 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 66 F C 2.079 177.838 175.800 -0.068 0.000 1.088 66 F CA 1.066 59.046 58.000 -0.032 0.000 1.358 66 F CB 0.279 39.274 39.000 -0.008 0.000 1.040 66 F HN -0.018 nan 8.300 nan 0.000 0.505 67 E N 0.194 120.407 120.200 0.022 0.000 2.150 67 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 67 E C 2.149 178.676 176.600 -0.121 0.000 0.985 67 E CA 1.071 57.433 56.400 -0.064 0.000 0.814 67 E CB -0.186 29.560 29.700 0.076 0.000 0.752 67 E HN 0.409 nan 8.360 nan 0.000 0.466 68 A N 0.537 123.309 122.820 -0.080 0.000 2.014 68 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 68 A C 1.825 179.318 177.584 -0.151 0.000 1.163 68 A CA 0.976 52.961 52.037 -0.086 0.000 0.652 68 A CB -0.166 18.805 19.000 -0.048 0.000 0.808 68 A HN -0.006 nan 8.150 nan 0.000 0.449 69 K N -0.140 120.141 120.400 -0.199 0.000 2.103 69 K HA 0.095 4.414 4.320 -0.001 0.000 0.204 69 K C 1.740 178.194 176.600 -0.243 0.000 1.052 69 K CA 0.798 56.974 56.287 -0.186 0.000 0.945 69 K CB -0.449 31.968 32.500 -0.137 0.000 0.722 69 K HN 0.523 nan 8.250 nan 0.000 0.443 70 L N 0.841 121.777 121.223 -0.478 0.000 2.240 70 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 70 L C 2.027 178.704 176.870 -0.321 0.000 1.106 70 L CA 0.935 55.425 54.840 -0.583 0.000 0.793 70 L CB -0.208 41.090 42.059 -1.268 0.000 0.927 70 L HN 0.173 nan 8.230 nan 0.000 0.446 71 E N -0.211 119.874 120.200 -0.191 0.000 2.208 71 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 71 E C 1.883 178.432 176.600 -0.086 0.000 0.988 71 E CA 0.553 56.944 56.400 -0.014 0.000 0.828 71 E CB 0.147 29.862 29.700 0.026 0.000 0.763 71 E HN 0.446 nan 8.360 nan 0.000 0.478 72 E N 0.126 120.204 120.200 -0.203 0.000 2.072 72 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 72 E C 0.477 176.845 176.600 -0.387 0.000 0.982 72 E CA 0.788 56.974 56.400 -0.357 0.000 0.803 72 E CB 0.177 29.528 29.700 -0.583 0.000 0.755 72 E HN 0.320 nan 8.360 nan 0.000 0.453 73 Y N 0.804 121.053 120.300 -0.084 0.000 2.746 73 Y HA 0.254 4.803 4.550 -0.001 0.000 0.312 73 Y C -0.201 175.672 175.900 -0.044 0.000 1.117 73 Y CA -0.582 57.478 58.100 -0.066 0.000 1.324 73 Y CB -0.059 38.350 38.460 -0.086 0.000 1.173 73 Y HN -0.051 nan 8.280 nan 0.000 0.529 74 N N 1.420 120.166 118.700 0.077 0.000 2.678 74 N HA -0.246 4.494 4.740 -0.001 0.000 0.268 74 N C 1.206 176.795 175.510 0.132 0.000 1.010 74 N CA 1.049 54.163 53.050 0.106 0.000 0.784 74 N CB -0.925 37.610 38.487 0.081 0.000 0.905 74 N HN 0.914 nan 8.380 nan 0.000 0.552 75 G N 0.146 109.019 108.800 0.122 0.000 2.179 75 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 75 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 75 G C 0.079 175.001 174.900 0.037 0.000 0.977 75 G CA 0.274 45.463 45.100 0.148 0.000 0.641 75 G HN 0.630 nan 8.290 nan 0.000 0.533 76 N N 0.941 119.651 118.700 0.016 0.000 2.434 76 N HA 0.215 4.954 4.740 -0.001 0.000 0.273 76 N C 1.667 177.151 175.510 -0.044 0.000 1.210 76 N CA 0.253 53.302 53.050 -0.002 0.000 0.992 76 N CB 0.516 38.999 38.487 -0.007 0.000 1.355 76 N HN 0.339 nan 8.380 nan 0.000 0.495 77 L N 5.343 126.563 121.223 -0.005 0.000 2.042 77 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 77 L C 2.009 178.910 176.870 0.051 0.000 1.076 77 L CA 1.803 56.665 54.840 0.036 0.000 0.749 77 L CB -0.094 42.024 42.059 0.099 0.000 0.893 77 L HN 0.439 nan 8.230 nan 0.000 0.432 78 K N -1.211 119.196 120.400 0.012 0.000 2.057 78 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 78 K C 2.256 178.827 176.600 -0.049 0.000 1.049 78 K CA 1.024 57.312 56.287 0.001 0.000 0.931 78 K CB -0.182 32.308 32.500 -0.015 0.000 0.714 78 K HN 0.138 nan 8.250 nan 0.000 0.440 79 R N 0.474 120.887 120.500 -0.146 0.000 2.090 79 R HA 0.039 4.379 4.340 -0.001 0.000 0.228 79 R C 2.191 178.290 176.300 -0.335 0.000 1.110 79 R CA 1.184 57.090 56.100 -0.322 0.000 0.973 79 R CB -0.449 29.513 30.300 -0.564 0.000 0.869 79 R HN 0.208 nan 8.270 nan 0.000 0.440 80 A N 0.676 123.379 122.820 -0.195 0.000 1.933 80 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 80 A C 2.287 179.924 177.584 0.088 0.000 1.175 80 A CA 1.808 53.792 52.037 -0.087 0.000 0.628 80 A CB -0.403 18.385 19.000 -0.354 0.000 0.814 80 A HN 0.347 nan 8.150 nan 0.000 0.444 81 A N -0.689 122.251 122.820 0.200 0.000 1.874 81 A HA 0.093 4.413 4.320 -0.001 0.000 0.214 81 A C 2.168 179.848 177.584 0.160 0.000 1.189 81 A CA 1.436 53.651 52.037 0.296 0.000 0.615 81 A CB -0.904 18.245 19.000 0.249 0.000 0.830 81 A HN 0.364 nan 8.150 nan 0.000 0.443 82 V N 0.680 120.634 119.914 0.066 0.000 2.380 82 V HA -0.239 3.881 4.120 -0.001 0.000 0.251 82 V C 2.455 178.583 176.094 0.058 0.000 1.063 82 V CA 2.236 64.558 62.300 0.036 0.000 1.055 82 V CB -0.679 31.130 31.823 -0.024 0.000 0.657 82 V HN 0.526 nan 8.190 nan 0.000 0.455 83 E N -0.540 119.695 120.200 0.059 0.000 2.230 83 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 83 E C 2.014 178.700 176.600 0.143 0.000 0.987 83 E CA 0.601 57.062 56.400 0.102 0.000 0.841 83 E CB -0.230 29.564 29.700 0.158 0.000 0.783 83 E HN 0.509 nan 8.360 nan 0.000 0.481 84 L N 1.299 122.632 121.223 0.183 0.000 2.005 84 L HA -0.037 4.302 4.340 -0.001 0.000 0.207 84 L C 2.249 179.279 176.870 0.266 0.000 1.072 84 L CA 2.077 57.048 54.840 0.219 0.000 0.744 84 L CB -0.948 41.292 42.059 0.302 0.000 0.895 84 L HN 0.036 nan 8.230 nan 0.000 0.433 85 A N -0.041 122.944 122.820 0.274 0.000 1.894 85 A HA -0.383 3.936 4.320 -0.001 0.000 0.220 85 A C 2.352 180.046 177.584 0.183 0.000 1.237 85 A CA 2.831 55.014 52.037 0.244 0.000 0.660 85 A CB -0.916 18.161 19.000 0.129 0.000 0.835 85 A HN 0.573 nan 8.150 nan 0.000 0.461 86 K N -1.156 119.320 120.400 0.128 0.000 2.074 86 K HA -0.223 4.097 4.320 -0.001 0.000 0.209 86 K C 2.207 178.876 176.600 0.115 0.000 1.048 86 K CA 1.820 58.163 56.287 0.094 0.000 0.926 86 K CB -0.173 32.371 32.500 0.073 0.000 0.713 86 K HN 0.727 nan 8.250 nan 0.000 0.444 87 E N -0.331 119.955 120.200 0.142 0.000 2.107 87 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 87 E C 1.731 178.448 176.600 0.194 0.000 0.982 87 E CA 0.556 57.035 56.400 0.132 0.000 0.809 87 E CB -0.011 29.751 29.700 0.104 0.000 0.756 87 E HN 0.350 nan 8.360 nan 0.000 0.459 88 W N 2.532 123.838 121.300 0.011 0.000 2.355 88 W HA -0.196 4.463 4.660 -0.001 0.000 0.309 88 W C 2.218 178.737 176.519 0.000 0.000 1.206 88 W CA 2.108 59.452 57.345 -0.002 0.000 1.284 88 W CB -0.448 29.009 29.460 -0.005 0.000 1.145 88 W HN 0.063 nan 8.180 nan 0.000 0.502 89 R N 0.575 121.168 120.500 0.155 0.000 2.153 89 R HA -0.058 4.282 4.340 -0.001 0.000 0.218 89 R C 2.129 178.454 176.300 0.042 0.000 1.072 89 R CA 2.089 58.191 56.100 0.003 0.000 0.990 89 R CB -1.377 28.887 30.300 -0.060 0.000 0.889 89 R HN 0.064 nan 8.270 nan 0.000 0.452 90 S N -0.547 115.195 115.700 0.071 0.000 2.522 90 S HA -0.049 4.421 4.470 -0.001 0.000 0.227 90 S C 0.376 175.015 174.600 0.065 0.000 0.986 90 S CA 0.052 58.285 58.200 0.055 0.000 0.929 90 S CB -0.211 63.019 63.200 0.050 0.000 0.769 90 S HN 0.321 nan 8.310 nan 0.000 0.529 91 D N 2.059 122.520 120.400 0.101 0.000 2.339 91 D HA 0.222 4.862 4.640 -0.001 0.000 0.256 91 D C 0.869 177.220 176.300 0.086 0.000 1.214 91 D CA -0.054 54.003 54.000 0.096 0.000 0.877 91 D CB 1.172 42.047 40.800 0.125 0.000 1.111 91 D HN 0.180 nan 8.370 nan 0.000 0.478 92 K N 2.253 122.687 120.400 0.057 0.000 2.074 92 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 92 K C 1.543 178.175 176.600 0.054 0.000 1.048 92 K CA 1.382 57.697 56.287 0.046 0.000 0.926 92 K CB 0.277 32.797 32.500 0.033 0.000 0.713 92 K HN 0.347 nan 8.250 nan 0.000 0.444 93 V N 0.370 120.322 119.914 0.064 0.000 2.575 93 V HA -0.092 4.028 4.120 -0.001 0.000 0.242 93 V C 2.081 178.240 176.094 0.107 0.000 1.045 93 V CA 0.898 63.239 62.300 0.068 0.000 1.065 93 V CB -0.238 31.615 31.823 0.050 0.000 0.717 93 V HN 0.236 nan 8.190 nan 0.000 0.467 94 L N 0.204 121.516 121.223 0.148 0.000 2.109 94 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 94 L C 2.762 179.869 176.870 0.396 0.000 1.086 94 L CA 1.379 56.379 54.840 0.266 0.000 0.760 94 L CB -0.668 41.522 42.059 0.217 0.000 0.910 94 L HN 0.310 nan 8.230 nan 0.000 0.437 95 R N 1.554 122.206 120.500 0.253 0.000 2.140 95 R HA -0.235 4.105 4.340 -0.001 0.000 0.250 95 R C 1.878 178.178 176.300 0.000 0.000 1.150 95 R CA 1.826 57.954 56.100 0.047 0.000 0.966 95 R CB -0.199 30.113 30.300 0.020 0.000 0.869 95 R HN 0.372 nan 8.270 nan 0.000 0.445 96 K N 0.672 121.106 120.400 0.056 0.000 2.515 96 K HA -0.014 4.305 4.320 -0.001 0.000 0.196 96 K C 0.559 177.190 176.600 0.053 0.000 1.038 96 K CA 0.304 56.611 56.287 0.033 0.000 0.967 96 K CB -0.158 32.365 32.500 0.039 0.000 0.780 96 K HN 0.264 nan 8.250 nan 0.000 0.483 97 L N 1.725 123.025 121.223 0.128 0.000 2.455 97 L HA 0.003 4.343 4.340 -0.001 0.000 0.272 97 L C 1.394 178.321 176.870 0.094 0.000 1.174 97 L CA -0.005 54.938 54.840 0.172 0.000 0.869 97 L CB 0.462 42.746 42.059 0.375 0.000 1.130 97 L HN 0.093 nan 8.230 nan 0.000 0.474 98 E N 2.310 122.539 120.200 0.049 0.000 2.152 98 E HA -0.030 4.320 4.350 -0.001 0.000 0.192 98 E C 0.842 177.453 176.600 0.019 0.000 0.983 98 E CA 0.476 56.876 56.400 0.000 0.000 0.818 98 E CB 0.145 29.824 29.700 -0.035 0.000 0.758 98 E HN 0.790 nan 8.360 nan 0.000 0.467 99 A N 1.154 124.004 122.820 0.051 0.000 2.531 99 A HA 0.188 4.508 4.320 -0.001 0.000 0.236 99 A C 0.069 177.815 177.584 0.270 0.000 1.062 99 A CA 0.546 52.580 52.037 -0.005 0.000 0.760 99 A CB 0.122 18.927 19.000 -0.324 0.000 0.995 99 A HN 0.087 nan 8.150 nan 0.000 0.501 100 M N 1.055 120.772 119.600 0.194 0.000 2.821 100 M HA 0.566 5.046 4.480 -0.001 0.000 0.304 100 M C -0.656 175.917 176.300 0.455 0.000 1.233 100 M CA -0.447 55.074 55.300 0.368 0.000 0.851 100 M CB 1.827 34.510 32.600 0.138 0.000 1.723 100 M HN 0.590 nan 8.290 nan 0.000 0.493 101 L N 1.596 123.086 121.223 0.444 0.000 2.362 101 L HA 0.609 4.948 4.340 -0.001 0.000 0.275 101 L C -1.526 175.435 176.870 0.152 0.000 0.998 101 L CA -0.664 54.370 54.840 0.323 0.000 0.820 101 L CB 1.539 43.721 42.059 0.204 0.000 1.270 101 L HN 0.630 nan 8.230 nan 0.000 0.415 102 I N 5.037 125.667 120.570 0.099 0.000 2.359 102 I HA 0.411 4.581 4.170 -0.001 0.000 0.294 102 I C -0.272 175.831 176.117 -0.022 0.000 0.987 102 I CA -0.659 60.656 61.300 0.025 0.000 1.225 102 I CB 1.855 39.861 38.000 0.009 0.000 1.366 102 I HN 0.313 nan 8.210 nan 0.000 0.466 103 V N 4.688 124.561 119.914 -0.067 0.000 3.001 103 V HA 0.832 4.952 4.120 -0.001 0.000 0.314 103 V C -0.520 175.563 176.094 -0.018 0.000 1.099 103 V CA -0.784 61.455 62.300 -0.103 0.000 0.989 103 V CB 1.967 33.612 31.823 -0.297 0.000 1.040 103 V HN 0.884 nan 8.190 nan 0.000 0.434 104 M N 2.642 122.254 119.600 0.020 0.000 2.523 104 M HA 0.638 5.118 4.480 -0.001 0.000 0.287 104 M C -2.072 174.268 176.300 0.068 0.000 1.160 104 M CA -0.400 54.923 55.300 0.038 0.000 0.902 104 M CB 2.315 34.923 32.600 0.013 0.000 1.752 104 M HN 0.997 nan 8.290 nan 0.000 0.504 105 N N 1.077 119.820 118.700 0.072 0.000 3.312 105 N HA 0.323 5.063 4.740 -0.001 0.000 0.361 105 N C 0.144 175.689 175.510 0.059 0.000 1.476 105 N CA -0.330 52.769 53.050 0.081 0.000 0.669 105 N CB 0.092 38.643 38.487 0.107 0.000 1.629 105 N HN 0.847 nan 8.380 nan 0.000 0.612 106 Q N -0.901 118.933 119.800 0.057 0.000 2.124 106 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 106 Q C -0.186 175.835 176.000 0.035 0.000 0.977 106 Q CA 1.824 57.653 55.803 0.042 0.000 0.850 106 Q CB -0.070 28.691 28.738 0.038 0.000 0.901 106 Q HN 0.559 nan 8.270 nan 0.000 0.429 107 D N -1.010 119.412 120.400 0.037 0.000 2.380 107 D HA 0.052 4.691 4.640 -0.001 0.000 0.212 107 D C 0.564 176.879 176.300 0.025 0.000 1.021 107 D CA 0.500 54.517 54.000 0.028 0.000 0.884 107 D CB 0.793 41.609 40.800 0.028 0.000 1.001 107 D HN 0.083 nan 8.370 nan 0.000 0.506 108 T N -0.421 114.151 114.554 0.030 0.000 2.843 108 T HA 0.576 4.926 4.350 -0.001 0.000 0.302 108 T C -2.072 172.642 174.700 0.023 0.000 1.232 108 T CA -0.704 61.411 62.100 0.024 0.000 1.009 108 T CB 1.350 70.233 68.868 0.024 0.000 1.254 108 T HN -0.087 nan 8.240 nan 0.000 0.504 109 L N 3.585 124.815 121.223 0.011 0.000 2.409 109 L HA 0.692 5.031 4.340 -0.001 0.000 0.272 109 L C -1.823 175.046 176.870 -0.003 0.000 0.980 109 L CA -0.909 53.930 54.840 -0.001 0.000 0.826 109 L CB 1.572 43.617 42.059 -0.023 0.000 1.268 109 L HN 0.535 nan 8.230 nan 0.000 0.407 110 L N 4.261 125.484 121.223 0.001 0.000 2.370 110 L HA 0.597 4.937 4.340 -0.001 0.000 0.266 110 L C -0.767 176.104 176.870 0.001 0.000 1.002 110 L CA -0.448 54.396 54.840 0.007 0.000 0.818 110 L CB 1.987 44.064 42.059 0.030 0.000 1.325 110 L HN 0.426 nan 8.230 nan 0.000 0.418 111 L N 2.465 123.693 121.223 0.009 0.000 2.329 111 L HA 0.855 5.195 4.340 -0.001 0.000 0.279 111 L C -0.974 175.925 176.870 0.049 0.000 1.014 111 L CA -0.288 54.565 54.840 0.022 0.000 0.814 111 L CB 1.860 43.922 42.059 0.004 0.000 1.257 111 L HN 0.325 nan 8.230 nan 0.000 0.424 112 V N 3.109 123.087 119.914 0.107 0.000 2.823 112 V HA 0.854 4.973 4.120 -0.001 0.000 0.312 112 V C -0.367 175.817 176.094 0.150 0.000 1.072 112 V CA -0.311 62.092 62.300 0.172 0.000 0.937 112 V CB 1.854 33.858 31.823 0.301 0.000 1.013 112 V HN 0.915 nan 8.190 nan 0.000 0.430 113 S N 1.532 117.119 115.700 -0.187 0.000 2.627 113 S HA 0.661 5.131 4.470 -0.001 0.000 0.283 113 S C 0.819 174.520 174.600 -1.499 0.000 1.127 113 S CA 0.046 57.833 58.200 -0.688 0.000 0.863 113 S CB 1.774 64.760 63.200 -0.357 0.000 1.121 113 S HN 1.153 nan 8.310 nan 0.000 0.479 114 G N 0.190 107.928 108.800 -1.771 0.000 2.598 114 G HA2 0.043 4.002 3.960 -0.001 0.000 0.215 114 G HA3 0.043 4.002 3.960 -0.001 0.000 0.215 114 G C 1.056 175.528 174.900 -0.713 0.000 1.131 114 G CA 0.943 45.022 45.100 -1.701 0.000 0.785 114 G HN 1.114 nan 8.290 nan 0.000 0.539 115 T N -2.979 111.286 114.554 -0.481 0.000 3.129 115 T HA 0.382 4.731 4.350 -0.001 0.000 0.251 115 T C 1.674 176.252 174.700 -0.203 0.000 1.117 115 T CA 0.809 62.752 62.100 -0.262 0.000 1.034 115 T CB 0.093 68.850 68.868 -0.185 0.000 0.968 115 T HN 1.169 nan 8.240 nan 0.000 0.526 116 G N 1.384 110.037 108.800 -0.245 0.000 2.149 116 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.235 116 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.235 116 G C -0.353 174.498 174.900 -0.082 0.000 1.018 116 G CA -0.261 44.767 45.100 -0.120 0.000 0.728 116 G HN 0.609 nan 8.290 nan 0.000 0.508 117 E N -0.554 119.580 120.200 -0.109 0.000 2.277 117 E HA 0.568 4.917 4.350 -0.001 0.000 0.274 117 E C -0.169 176.415 176.600 -0.028 0.000 1.022 117 E CA -0.530 55.831 56.400 -0.065 0.000 0.853 117 E CB 2.440 32.095 29.700 -0.076 0.000 1.086 117 E HN 0.263 nan 8.360 nan 0.000 0.397 118 V N 3.996 123.904 119.914 -0.009 0.000 2.532 118 V HA 0.373 4.493 4.120 -0.001 0.000 0.294 118 V C -0.402 175.693 176.094 0.002 0.000 1.036 118 V CA -0.506 61.800 62.300 0.012 0.000 0.876 118 V CB 1.067 32.907 31.823 0.028 0.000 1.012 118 V HN 0.524 nan 8.190 nan 0.000 0.432 119 I N 3.551 124.121 120.570 0.000 0.000 2.418 119 I HA 0.451 4.620 4.170 -0.001 0.000 0.287 119 I C -0.098 176.015 176.117 -0.007 0.000 1.008 119 I CA -0.331 60.965 61.300 -0.008 0.000 1.104 119 I CB 2.165 40.156 38.000 -0.016 0.000 1.264 119 I HN 0.664 nan 8.210 nan 0.000 0.438 120 E N 8.667 128.863 120.200 -0.007 0.000 2.146 120 E HA 0.424 4.774 4.350 -0.001 0.000 0.282 120 E C -2.300 174.293 176.600 -0.013 0.000 0.989 120 E CA -1.816 54.580 56.400 -0.008 0.000 0.799 120 E CB 1.123 30.822 29.700 -0.003 0.000 1.088 120 E HN 0.262 nan 8.360 nan 0.000 0.397 121 P HA 0.102 nan 4.420 nan 0.000 0.274 121 P C -0.473 176.819 177.300 -0.013 0.000 1.246 121 P CA -0.204 62.883 63.100 -0.021 0.000 0.795 121 P CB 0.962 32.641 31.700 -0.035 0.000 1.006 122 D N -0.207 120.187 120.400 -0.009 0.000 2.271 122 D HA -0.073 4.567 4.640 -0.001 0.000 0.206 122 D C 0.740 177.040 176.300 -0.001 0.000 0.967 122 D CA 1.145 55.143 54.000 -0.004 0.000 0.867 122 D CB 0.022 40.820 40.800 -0.003 0.000 0.960 122 D HN 0.537 nan 8.370 nan 0.000 0.509 123 D N -1.138 119.261 120.400 -0.002 0.000 2.538 123 D HA 0.195 4.835 4.640 -0.001 0.000 0.231 123 D C 1.286 177.590 176.300 0.007 0.000 1.229 123 D CA -0.078 53.925 54.000 0.005 0.000 0.828 123 D CB 0.149 40.953 40.800 0.006 0.000 1.035 123 D HN 0.125 nan 8.370 nan 0.000 0.495 124 G N 0.548 109.346 108.800 -0.003 0.000 2.162 124 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.260 124 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.260 124 G C 0.034 174.906 174.900 -0.047 0.000 0.976 124 G CA 0.429 45.525 45.100 -0.006 0.000 0.655 124 G HN 0.475 nan 8.290 nan 0.000 0.533 125 I N 0.121 120.646 120.570 -0.075 0.000 2.545 125 I HA 0.652 4.821 4.170 -0.001 0.000 0.292 125 I C 0.115 176.121 176.117 -0.184 0.000 1.040 125 I CA -0.993 60.202 61.300 -0.176 0.000 1.068 125 I CB 1.955 39.883 38.000 -0.120 0.000 1.251 125 I HN -0.038 nan 8.210 nan 0.000 0.424 126 L N 5.015 126.063 121.223 -0.292 0.000 2.333 126 L HA 0.962 5.302 4.340 -0.001 0.000 0.263 126 L C -0.621 176.077 176.870 -0.286 0.000 1.014 126 L CA -0.754 53.958 54.840 -0.213 0.000 0.820 126 L CB 2.249 44.225 42.059 -0.139 0.000 1.352 126 L HN 0.711 nan 8.230 nan 0.000 0.421 127 A N 2.623 125.371 122.820 -0.120 0.000 2.491 127 A HA 0.768 5.087 4.320 -0.001 0.000 0.293 127 A C -1.101 176.485 177.584 0.003 0.000 1.047 127 A CA -0.406 51.615 52.037 -0.027 0.000 0.735 127 A CB 1.302 20.374 19.000 0.120 0.000 1.281 127 A HN 0.676 nan 8.150 nan 0.000 0.398 128 I N -0.382 120.198 120.570 0.017 0.000 3.264 128 I HA 1.021 5.191 4.170 -0.001 0.000 0.309 128 I C 0.509 176.633 176.117 0.011 0.000 1.099 128 I CA -0.518 60.784 61.300 0.004 0.000 0.989 128 I CB 2.102 40.102 38.000 -0.001 0.000 1.250 128 I HN 1.955 nan 8.210 nan 0.000 0.478 129 G N 1.274 110.067 108.800 -0.012 0.000 2.498 129 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.651 129 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.651 129 G C 0.047 174.955 174.900 0.014 0.000 1.284 129 G CA -0.107 44.990 45.100 -0.006 0.000 0.950 129 G HN 0.787 nan 8.290 nan 0.000 0.511 130 S N -0.184 115.546 115.700 0.050 0.000 2.359 130 S HA -0.037 4.433 4.470 -0.001 0.000 0.222 130 S C 2.402 177.091 174.600 0.147 0.000 1.038 130 S CA 2.473 60.735 58.200 0.103 0.000 1.051 130 S CB -0.623 62.681 63.200 0.175 0.000 0.944 130 S HN 1.889 nan 8.310 nan 0.000 0.433 131 G N 0.276 109.188 108.800 0.188 0.000 3.124 131 G HA2 0.318 4.277 3.960 -0.001 0.000 0.212 131 G HA3 0.318 4.277 3.960 -0.001 0.000 0.212 131 G C 1.088 176.069 174.900 0.135 0.000 1.181 131 G CA 0.450 45.715 45.100 0.275 0.000 0.803 131 G HN 0.521 nan 8.290 nan 0.000 0.529 132 G N 1.470 110.286 108.800 0.026 0.000 2.418 132 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 132 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 132 G C 1.657 176.545 174.900 -0.020 0.000 1.158 132 G CA 0.719 45.833 45.100 0.023 0.000 0.771 132 G HN 0.406 nan 8.290 nan 0.000 0.545 133 N N -0.092 118.492 118.700 -0.192 0.000 2.331 133 N HA -0.035 4.705 4.740 -0.001 0.000 0.180 133 N C 1.811 177.222 175.510 -0.165 0.000 1.019 133 N CA 0.704 53.618 53.050 -0.226 0.000 0.881 133 N CB -0.326 37.939 38.487 -0.370 0.000 0.972 133 N HN 0.568 nan 8.380 nan 0.000 0.435 134 Y N 1.009 121.344 120.300 0.059 0.000 2.184 134 Y HA -0.004 4.546 4.550 -0.001 0.000 0.290 134 Y C 2.520 178.447 175.900 0.044 0.000 1.129 134 Y CA 0.786 58.912 58.100 0.042 0.000 1.144 134 Y CB -0.255 38.223 38.460 0.031 0.000 0.995 134 Y HN 0.012 nan 8.280 nan 0.000 0.513 135 A N 0.149 123.082 122.820 0.188 0.000 1.933 135 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 135 A C 2.125 179.843 177.584 0.224 0.000 1.175 135 A CA 1.487 53.600 52.037 0.128 0.000 0.628 135 A CB -0.955 18.147 19.000 0.171 0.000 0.814 135 A HN 0.455 nan 8.150 nan 0.000 0.444 136 L N -0.195 121.175 121.223 0.244 0.000 2.042 136 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 136 L C 2.645 179.618 176.870 0.170 0.000 1.076 136 L CA 2.281 57.260 54.840 0.231 0.000 0.749 136 L CB -0.705 41.415 42.059 0.102 0.000 0.893 136 L HN 0.330 nan 8.230 nan 0.000 0.432 137 A N -0.685 122.208 122.820 0.122 0.000 1.930 137 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 137 A C 2.432 180.071 177.584 0.092 0.000 1.175 137 A CA 1.641 53.739 52.037 0.101 0.000 0.627 137 A CB -1.100 17.962 19.000 0.104 0.000 0.815 137 A HN 0.575 nan 8.150 nan 0.000 0.443 138 A N -0.350 122.515 122.820 0.075 0.000 1.873 138 A HA 0.157 4.477 4.320 -0.001 0.000 0.215 138 A C 2.413 179.999 177.584 0.003 0.000 1.186 138 A CA 1.923 53.969 52.037 0.016 0.000 0.616 138 A CB -1.434 17.543 19.000 -0.040 0.000 0.823 138 A HN 0.676 nan 8.150 nan 0.000 0.442 139 G N -0.569 108.255 108.800 0.039 0.000 2.511 139 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.216 139 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.216 139 G C 1.709 176.700 174.900 0.152 0.000 1.218 139 G CA 0.881 46.077 45.100 0.160 0.000 0.788 139 G HN 0.480 nan 8.290 nan 0.000 0.560 140 R N 0.537 121.132 120.500 0.157 0.000 2.133 140 R HA -0.229 4.111 4.340 -0.001 0.000 0.245 140 R C 2.975 179.322 176.300 0.078 0.000 1.137 140 R CA 1.697 57.854 56.100 0.096 0.000 0.947 140 R CB -0.724 29.628 30.300 0.087 0.000 0.865 140 R HN 0.381 nan 8.270 nan 0.000 0.437 141 A N 0.923 123.802 122.820 0.098 0.000 1.902 141 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 141 A C 2.289 179.943 177.584 0.117 0.000 1.181 141 A CA 1.122 53.246 52.037 0.145 0.000 0.623 141 A CB -0.472 18.593 19.000 0.109 0.000 0.818 141 A HN 0.208 nan 8.150 nan 0.000 0.443 142 L N -0.854 120.398 121.223 0.048 0.000 2.141 142 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 142 L C 2.599 179.444 176.870 -0.041 0.000 1.094 142 L CA 1.657 56.501 54.840 0.007 0.000 0.763 142 L CB -0.342 41.700 42.059 -0.029 0.000 0.908 142 L HN 0.452 nan 8.230 nan 0.000 0.437 143 K N 0.495 120.857 120.400 -0.064 0.000 2.097 143 K HA -0.205 4.115 4.320 -0.001 0.000 0.205 143 K C 2.145 178.697 176.600 -0.080 0.000 1.050 143 K CA 1.270 57.467 56.287 -0.151 0.000 0.938 143 K CB 0.195 32.632 32.500 -0.105 0.000 0.718 143 K HN 0.130 nan 8.250 nan 0.000 0.442 144 K N -0.438 119.918 120.400 -0.072 0.000 2.019 144 K HA -0.059 4.261 4.320 -0.001 0.000 0.209 144 K C 1.793 178.267 176.600 -0.209 0.000 1.032 144 K CA 0.959 57.134 56.287 -0.187 0.000 0.947 144 K CB -0.028 32.275 32.500 -0.329 0.000 0.757 144 K HN 0.263 nan 8.250 nan 0.000 0.444 145 H N -1.089 117.989 119.070 0.012 0.000 2.547 145 H HA 0.154 4.710 4.556 -0.001 0.000 0.266 145 H C 0.236 175.572 175.328 0.012 0.000 0.988 145 H CA 0.925 56.981 56.048 0.013 0.000 1.147 145 H CB 0.769 30.536 29.762 0.010 0.000 1.365 145 H HN 0.272 nan 8.280 nan 0.000 0.589 146 A N 0.104 122.976 122.820 0.085 0.000 2.569 146 A HA 0.351 4.670 4.320 -0.001 0.000 0.284 146 A C 1.999 179.608 177.584 0.041 0.000 0.948 146 A CA 0.274 52.346 52.037 0.059 0.000 1.007 146 A CB -0.060 18.970 19.000 0.049 0.000 1.232 146 A HN 0.313 nan 8.150 nan 0.000 0.530 147 G N -0.399 108.430 108.800 0.048 0.000 2.511 147 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.217 147 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.217 147 G C 0.973 176.009 174.900 0.227 0.000 1.133 147 G CA 0.595 45.763 45.100 0.112 0.000 0.792 147 G HN 0.388 nan 8.290 nan 0.000 0.539 148 E N 0.801 121.077 120.200 0.125 0.000 2.418 148 E HA -0.062 4.288 4.350 -0.001 0.000 0.197 148 E C 2.269 178.919 176.600 0.084 0.000 1.026 148 E CA 1.101 57.557 56.400 0.093 0.000 0.862 148 E CB 0.205 29.939 29.700 0.056 0.000 0.799 148 E HN 0.622 nan 8.360 nan 0.000 0.518 149 S N -1.635 114.121 115.700 0.093 0.000 2.687 149 S HA 0.250 4.720 4.470 -0.001 0.000 0.247 149 S C 0.745 175.392 174.600 0.078 0.000 1.050 149 S CA -0.401 57.841 58.200 0.069 0.000 1.063 149 S CB 0.402 63.631 63.200 0.048 0.000 1.039 149 S HN -0.072 nan 8.310 nan 0.000 0.580 150 M N 2.978 122.644 119.600 0.110 0.000 2.364 150 M HA 0.490 4.970 4.480 -0.001 0.000 0.334 150 M C 0.138 176.551 176.300 0.189 0.000 1.107 150 M CA -0.561 54.797 55.300 0.095 0.000 0.988 150 M CB 2.257 34.876 32.600 0.031 0.000 1.673 150 M HN 0.357 nan 8.290 nan 0.000 0.441 151 S N 1.845 117.637 115.700 0.155 0.000 2.640 151 S HA 0.483 4.952 4.470 -0.001 0.000 0.262 151 S C 1.119 175.863 174.600 0.240 0.000 1.232 151 S CA -0.153 58.171 58.200 0.206 0.000 0.988 151 S CB 0.801 64.067 63.200 0.110 0.000 1.034 151 S HN 0.758 nan 8.310 nan 0.000 0.569 152 A N 0.903 123.857 122.820 0.224 0.000 1.930 152 A HA 0.008 4.328 4.320 -0.001 0.000 0.217 152 A C 2.418 180.084 177.584 0.136 0.000 1.175 152 A CA 1.717 53.868 52.037 0.189 0.000 0.627 152 A CB -1.513 17.587 19.000 0.167 0.000 0.815 152 A HN 1.207 nan 8.150 nan 0.000 0.443 153 S N -0.545 115.218 115.700 0.105 0.000 2.461 153 S HA -0.042 4.427 4.470 -0.001 0.000 0.228 153 S C 1.538 176.174 174.600 0.060 0.000 1.005 153 S CA 1.061 59.311 58.200 0.083 0.000 0.942 153 S CB -0.246 62.993 63.200 0.065 0.000 0.776 153 S HN 0.642 nan 8.310 nan 0.000 0.514 154 E N 0.846 121.078 120.200 0.054 0.000 2.158 154 E HA 0.108 4.458 4.350 -0.001 0.000 0.191 154 E C 1.769 178.366 176.600 -0.004 0.000 0.982 154 E CA 0.944 57.359 56.400 0.026 0.000 0.823 154 E CB -0.183 29.537 29.700 0.032 0.000 0.766 154 E HN 0.587 nan 8.360 nan 0.000 0.468 155 I N 0.733 121.306 120.570 0.006 0.000 2.406 155 I HA -0.158 4.011 4.170 -0.001 0.000 0.249 155 I C 2.427 178.479 176.117 -0.108 0.000 1.122 155 I CA 0.548 61.824 61.300 -0.040 0.000 1.431 155 I CB -0.100 37.894 38.000 -0.009 0.000 1.087 155 I HN 0.059 nan 8.210 nan 0.000 0.424 156 A N 0.942 123.779 122.820 0.030 0.000 1.898 156 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 156 A C 2.340 179.855 177.584 -0.114 0.000 1.181 156 A CA 1.701 53.758 52.037 0.034 0.000 0.620 156 A CB -0.509 18.639 19.000 0.248 0.000 0.819 156 A HN 0.290 nan 8.150 nan 0.000 0.442 157 R N -0.096 120.375 120.500 -0.049 0.000 2.120 157 R HA -0.030 4.309 4.340 -0.001 0.000 0.234 157 R C 1.992 178.233 176.300 -0.098 0.000 1.123 157 R CA 1.828 57.899 56.100 -0.049 0.000 0.975 157 R CB -0.452 29.839 30.300 -0.015 0.000 0.866 157 R HN 0.417 nan 8.270 nan 0.000 0.446 158 A N -0.012 122.726 122.820 -0.136 0.000 1.887 158 A HA 0.225 4.544 4.320 -0.001 0.000 0.212 158 A C 2.344 179.806 177.584 -0.202 0.000 1.198 158 A CA 0.883 52.840 52.037 -0.133 0.000 0.628 158 A CB -0.979 17.959 19.000 -0.104 0.000 0.847 158 A HN 0.421 nan 8.150 nan 0.000 0.449 159 A N 0.086 122.684 122.820 -0.370 0.000 1.896 159 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 159 A C 2.111 179.506 177.584 -0.315 0.000 1.206 159 A CA 2.006 53.744 52.037 -0.498 0.000 0.647 159 A CB -0.790 17.423 19.000 -1.312 0.000 0.828 159 A HN 0.414 nan 8.150 nan 0.000 0.455 160 L N -0.324 120.723 121.223 -0.294 0.000 2.012 160 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 160 L C 2.423 179.256 176.870 -0.061 0.000 1.073 160 L CA 2.342 57.118 54.840 -0.108 0.000 0.748 160 L CB -1.553 40.474 42.059 -0.052 0.000 0.891 160 L HN 0.569 nan 8.230 nan 0.000 0.431 161 E N -1.013 119.143 120.200 -0.074 0.000 2.033 161 E HA -0.251 4.099 4.350 -0.001 0.000 0.199 161 E C 1.889 178.462 176.600 -0.045 0.000 1.011 161 E CA 2.263 58.634 56.400 -0.048 0.000 0.815 161 E CB -0.093 29.578 29.700 -0.049 0.000 0.755 161 E HN 0.465 nan 8.360 nan 0.000 0.451 162 T N 0.801 115.320 114.554 -0.058 0.000 2.737 162 T HA -0.237 4.113 4.350 -0.001 0.000 0.269 162 T C 1.871 176.553 174.700 -0.029 0.000 1.040 162 T CA 1.313 63.385 62.100 -0.046 0.000 1.142 162 T CB -0.287 68.552 68.868 -0.048 0.000 0.861 162 T HN 0.294 nan 8.240 nan 0.000 0.456 163 A N 1.252 124.068 122.820 -0.005 0.000 1.902 163 A HA 0.139 4.459 4.320 -0.001 0.000 0.217 163 A C 2.646 180.240 177.584 0.016 0.000 1.181 163 A CA 1.767 53.835 52.037 0.051 0.000 0.623 163 A CB -1.241 17.819 19.000 0.100 0.000 0.818 163 A HN 0.524 nan 8.150 nan 0.000 0.443 164 G N -0.890 107.912 108.800 0.003 0.000 2.421 164 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 164 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 164 G C 1.388 176.264 174.900 -0.039 0.000 1.143 164 G CA 0.917 46.015 45.100 -0.004 0.000 0.784 164 G HN 0.645 nan 8.290 nan 0.000 0.541 165 E N 0.187 120.357 120.200 -0.049 0.000 2.265 165 E HA -0.068 4.281 4.350 -0.001 0.000 0.196 165 E C 2.238 178.778 176.600 -0.101 0.000 0.996 165 E CA 1.079 57.440 56.400 -0.065 0.000 0.832 165 E CB -0.096 29.570 29.700 -0.058 0.000 0.756 165 E HN 0.712 nan 8.360 nan 0.000 0.491 166 I N -3.079 117.406 120.570 -0.141 0.000 4.456 166 I HA 0.274 4.444 4.170 -0.001 0.000 0.329 166 I C 0.439 176.381 176.117 -0.292 0.000 1.313 166 I CA -0.570 60.593 61.300 -0.228 0.000 1.205 166 I CB 0.602 38.427 38.000 -0.291 0.000 1.179 166 I HN -0.051 nan 8.210 nan 0.000 0.419 167 C N 2.614 121.789 119.300 -0.207 0.000 2.330 167 C HA 0.491 4.951 4.460 -0.001 0.000 0.344 167 C C 1.961 176.881 174.990 -0.117 0.000 1.273 167 C CA -0.314 58.633 59.018 -0.118 0.000 1.879 167 C CB 0.973 28.773 27.740 0.101 0.000 2.376 167 C HN 0.413 nan 8.230 nan 0.000 0.534 168 V N 3.345 123.123 119.914 -0.226 0.000 3.461 168 V HA 0.096 4.215 4.120 -0.001 0.000 0.267 168 V C 0.850 176.672 176.094 -0.452 0.000 1.186 168 V CA 1.134 63.217 62.300 -0.362 0.000 1.154 168 V CB -1.340 30.186 31.823 -0.495 0.000 0.802 168 V HN 0.949 nan 8.190 nan 0.000 0.474 169 Y N 0.681 120.965 120.300 -0.026 0.000 2.485 169 Y HA 0.410 4.959 4.550 -0.001 0.000 0.260 169 Y C 0.793 176.704 175.900 0.018 0.000 1.173 169 Y CA -0.129 57.951 58.100 -0.034 0.000 1.252 169 Y CB 0.620 39.059 38.460 -0.035 0.000 1.123 169 Y HN 0.229 nan 8.280 nan 0.000 0.524 170 T N 1.487 116.105 114.554 0.107 0.000 2.848 170 T HA 0.266 4.616 4.350 -0.001 0.000 0.285 170 T C -0.578 174.151 174.700 0.048 0.000 0.995 170 T CA -0.986 61.169 62.100 0.092 0.000 0.970 170 T CB 1.433 70.364 68.868 0.105 0.000 0.976 170 T HN 0.211 nan 8.240 nan 0.000 0.441 171 N N 0.804 119.539 118.700 0.058 0.000 2.815 171 N HA 0.339 5.078 4.740 -0.001 0.000 0.315 171 N C -0.272 175.262 175.510 0.040 0.000 1.320 171 N CA -0.932 52.148 53.050 0.050 0.000 0.846 171 N CB 0.782 39.322 38.487 0.087 0.000 1.344 171 N HN 0.508 nan 8.380 nan 0.000 0.593 172 D N -1.760 118.659 120.400 0.032 0.000 2.358 172 D HA 0.021 4.661 4.640 -0.001 0.000 0.224 172 D C -0.419 175.896 176.300 0.025 0.000 1.123 172 D CA 0.094 54.105 54.000 0.019 0.000 0.833 172 D CB -0.177 40.625 40.800 0.004 0.000 0.946 172 D HN 0.287 nan 8.370 nan 0.000 0.505 173 Q N 0.942 120.768 119.800 0.043 0.000 2.681 173 Q HA 0.343 4.683 4.340 -0.001 0.000 0.222 173 Q C -0.212 175.816 176.000 0.046 0.000 1.258 173 Q CA -0.192 55.639 55.803 0.046 0.000 1.014 173 Q CB 0.555 29.334 28.738 0.069 0.000 1.384 173 Q HN 0.399 nan 8.270 nan 0.000 0.570 174 I N 2.039 122.630 120.570 0.035 0.000 2.365 174 I HA 0.294 4.463 4.170 -0.001 0.000 0.291 174 I C 0.222 176.362 176.117 0.039 0.000 1.004 174 I CA -0.392 60.930 61.300 0.036 0.000 1.311 174 I CB 1.031 39.045 38.000 0.024 0.000 1.401 174 I HN 0.301 nan 8.210 nan 0.000 0.491 175 I N 6.998 127.597 120.570 0.047 0.000 2.441 175 I HA 0.483 4.653 4.170 -0.001 0.000 0.295 175 I C -0.857 175.293 176.117 0.054 0.000 0.994 175 I CA -0.607 60.722 61.300 0.048 0.000 1.144 175 I CB 1.825 39.855 38.000 0.050 0.000 1.314 175 I HN 0.418 nan 8.210 nan 0.000 0.445 176 L N 6.505 127.758 121.223 0.050 0.000 2.455 176 L HA 0.581 4.920 4.340 -0.001 0.000 0.264 176 L C -1.477 175.423 176.870 0.049 0.000 0.968 176 L CA -0.265 54.608 54.840 0.056 0.000 0.827 176 L CB 1.746 43.837 42.059 0.053 0.000 1.317 176 L HN 0.509 nan 8.230 nan 0.000 0.407 177 E N 3.866 124.098 120.200 0.052 0.000 2.293 177 E HA 0.446 4.795 4.350 -0.001 0.000 0.270 177 E C -1.566 175.063 176.600 0.047 0.000 0.879 177 E CA -0.696 55.730 56.400 0.043 0.000 0.756 177 E CB 2.550 32.270 29.700 0.034 0.000 1.208 177 E HN 0.627 nan 8.360 nan 0.000 0.428 178 E N 1.853 122.078 120.200 0.042 0.000 2.320 178 E HA 0.580 4.930 4.350 -0.001 0.000 0.264 178 E C -0.290 176.332 176.600 0.035 0.000 0.923 178 E CA -0.881 55.545 56.400 0.044 0.000 0.796 178 E CB 1.791 31.519 29.700 0.046 0.000 1.262 178 E HN 0.219 nan 8.360 nan 0.000 0.428 179 L N 1.329 122.574 121.223 0.036 0.000 2.399 179 L HA 0.400 4.740 4.340 -0.001 0.000 0.265 179 L C 0.447 177.333 176.870 0.028 0.000 1.089 179 L CA -0.700 54.159 54.840 0.031 0.000 0.802 179 L CB 0.559 42.639 42.059 0.035 0.000 1.180 179 L HN 0.665 nan 8.230 nan 0.000 0.454 180 E N 0.000 120.213 120.200 0.022 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 180 E CA 0.000 56.411 56.400 0.018 0.000 0.976 180 E CB 0.000 29.709 29.700 0.015 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440