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 3pgt_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.254 177.300 -0.076 0.000 1.155 1 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 1 P CB 0.000 31.708 31.700 0.014 0.000 0.726 2 P HA -0.088 nan 4.420 nan 0.000 0.223 2 P C -0.295 176.802 177.300 -0.337 0.000 1.144 2 P CA 1.187 64.108 63.100 -0.298 0.000 0.783 2 P CB 0.058 31.480 31.700 -0.463 0.000 0.771 3 Y N -0.628 119.645 120.300 -0.045 0.000 2.409 3 Y HA 0.482 5.031 4.550 -0.002 0.000 0.339 3 Y C 0.679 176.498 175.900 -0.135 0.000 1.033 3 Y CA -0.860 57.125 58.100 -0.191 0.000 1.094 3 Y CB 1.378 39.789 38.460 -0.081 0.000 1.210 3 Y HN -0.370 nan 8.280 nan 0.000 0.456 4 T N 2.457 116.906 114.554 -0.175 0.000 2.841 4 T HA 0.474 4.823 4.350 -0.002 0.000 0.285 4 T C -1.023 173.614 174.700 -0.105 0.000 0.991 4 T CA -0.664 61.397 62.100 -0.065 0.000 0.966 4 T CB 1.229 70.047 68.868 -0.083 0.000 0.962 4 T HN 0.284 nan 8.240 nan 0.000 0.438 5 V N 4.095 124.092 119.914 0.139 0.000 2.333 5 V HA 0.350 4.468 4.120 -0.002 0.000 0.274 5 V C -0.092 176.082 176.094 0.135 0.000 1.028 5 V CA -0.631 61.768 62.300 0.166 0.000 0.851 5 V CB 1.271 33.229 31.823 0.225 0.000 1.000 5 V HN 0.730 nan 8.190 nan 0.000 0.456 6 V N 6.672 126.635 119.914 0.082 0.000 2.350 6 V HA 0.585 4.703 4.120 -0.002 0.000 0.276 6 V C -0.633 175.507 176.094 0.077 0.000 1.028 6 V CA -0.354 61.984 62.300 0.064 0.000 0.860 6 V CB 0.990 32.832 31.823 0.031 0.000 0.990 6 V HN 0.764 nan 8.190 nan 0.000 0.453 7 Y N 4.330 124.520 120.300 -0.184 0.000 2.779 7 Y HA 0.570 5.119 4.550 -0.001 0.000 0.340 7 Y C -0.922 174.771 175.900 -0.345 0.000 1.252 7 Y CA -1.923 55.969 58.100 -0.346 0.000 1.072 7 Y CB 1.350 39.737 38.460 -0.121 0.000 1.343 7 Y HN 0.471 nan 8.280 nan 0.000 0.450 8 F N 4.045 123.613 119.950 -0.637 0.000 2.410 8 F HA 0.369 4.895 4.527 -0.002 0.000 0.334 8 F C -1.689 173.939 175.800 -0.287 0.000 1.134 8 F CA -2.224 55.458 58.000 -0.530 0.000 1.227 8 F CB 0.054 38.626 39.000 -0.713 0.000 1.194 8 F HN 0.149 nan 8.300 nan 0.000 0.571 9 P HA 0.116 nan 4.420 nan 0.000 0.226 9 P C -0.826 176.522 177.300 0.080 0.000 1.783 9 P CA 0.316 63.467 63.100 0.086 0.000 0.980 9 P CB -0.199 31.540 31.700 0.064 0.000 1.967 10 V N -1.090 118.903 119.914 0.132 0.000 3.181 10 V HA 0.475 4.593 4.120 -0.002 0.000 0.308 10 V C 1.328 177.600 176.094 0.296 0.000 1.214 10 V CA -1.185 61.212 62.300 0.162 0.000 1.053 10 V CB 2.382 34.287 31.823 0.137 0.000 1.069 10 V HN -0.048 nan 8.190 nan 0.000 0.441 11 R N 1.008 121.634 120.500 0.210 0.000 2.056 11 R HA 0.238 4.577 4.340 -0.002 0.000 0.227 11 R C 1.789 178.248 176.300 0.265 0.000 1.149 11 R CA 1.455 57.681 56.100 0.210 0.000 0.937 11 R CB -0.915 29.444 30.300 0.097 0.000 0.835 11 R HN 1.409 nan 8.270 nan 0.000 0.430 12 G N 1.287 110.243 108.800 0.261 0.000 2.698 12 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.346 12 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.346 12 G C 0.572 175.569 174.900 0.162 0.000 1.287 12 G CA 1.003 46.274 45.100 0.285 0.000 0.990 12 G HN 0.414 nan 8.290 nan 0.000 0.545 13 R N -0.637 119.937 120.500 0.124 0.000 2.325 13 R HA 0.270 4.608 4.340 -0.002 0.000 0.214 13 R C 1.633 177.797 176.300 -0.227 0.000 0.961 13 R CA 0.502 56.586 56.100 -0.028 0.000 1.086 13 R CB -0.373 29.933 30.300 0.011 0.000 1.037 13 R HN 0.380 nan 8.270 nan 0.000 0.493 14 C N -1.087 118.032 119.300 -0.302 0.000 3.070 14 C HA 0.293 4.751 4.460 -0.002 0.000 0.280 14 C C 2.380 177.307 174.990 -0.105 0.000 1.264 14 C CA -0.125 58.695 59.018 -0.329 0.000 1.690 14 C CB 0.189 27.625 27.740 -0.507 0.000 2.049 14 C HN 0.566 nan 8.230 nan 0.000 0.636 15 A N 1.178 124.008 122.820 0.016 0.000 1.877 15 A HA 0.039 4.358 4.320 -0.002 0.000 0.216 15 A C 2.353 179.976 177.584 0.065 0.000 1.186 15 A CA 2.097 54.217 52.037 0.140 0.000 0.620 15 A CB -0.876 18.244 19.000 0.201 0.000 0.822 15 A HN 0.532 nan 8.150 nan 0.000 0.443 16 A N 0.333 123.155 122.820 0.003 0.000 1.883 16 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 16 A C 2.140 179.624 177.584 -0.167 0.000 1.186 16 A CA 1.857 53.880 52.037 -0.024 0.000 0.624 16 A CB -0.882 18.118 19.000 -0.001 0.000 0.822 16 A HN 1.095 nan 8.150 nan 0.000 0.444 17 L N -2.060 119.011 121.223 -0.252 0.000 2.201 17 L HA 0.051 4.389 4.340 -0.002 0.000 0.212 17 L C 2.139 178.663 176.870 -0.578 0.000 1.105 17 L CA 1.831 56.417 54.840 -0.423 0.000 0.775 17 L CB -0.606 41.176 42.059 -0.463 0.000 0.913 17 L HN 0.171 nan 8.230 nan 0.000 0.440 18 R N -0.169 120.043 120.500 -0.481 0.000 2.066 18 R HA 0.003 4.342 4.340 -0.002 0.000 0.232 18 R C 2.317 178.093 176.300 -0.874 0.000 1.131 18 R CA 2.064 57.765 56.100 -0.664 0.000 0.955 18 R CB -0.505 29.751 30.300 -0.075 0.000 0.851 18 R HN 0.371 nan 8.270 nan 0.000 0.432 19 M N 0.432 119.695 119.600 -0.561 0.000 2.106 19 M HA -0.225 4.253 4.480 -0.002 0.000 0.259 19 M C 2.334 178.214 176.300 -0.701 0.000 1.068 19 M CA 1.591 56.589 55.300 -0.503 0.000 1.100 19 M CB -0.316 32.233 32.600 -0.084 0.000 1.351 19 M HN 0.223 nan 8.290 nan 0.000 0.404 20 L N 0.264 120.938 121.223 -0.915 0.000 2.012 20 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 20 L C 2.221 178.588 176.870 -0.838 0.000 1.073 20 L CA 1.477 55.498 54.840 -1.366 0.000 0.748 20 L CB -0.182 41.279 42.059 -0.996 0.000 0.891 20 L HN 0.285 nan 8.230 nan 0.000 0.431 21 L N -0.778 119.992 121.223 -0.754 0.000 2.005 21 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 21 L C 2.810 179.513 176.870 -0.278 0.000 1.072 21 L CA 1.225 55.723 54.840 -0.571 0.000 0.744 21 L CB -0.767 40.711 42.059 -0.968 0.000 0.895 21 L HN 0.337 nan 8.230 nan 0.000 0.433 22 A N -0.129 122.492 122.820 -0.331 0.000 1.883 22 A HA -0.323 3.995 4.320 -0.002 0.000 0.217 22 A C 1.971 179.503 177.584 -0.087 0.000 1.186 22 A CA 2.341 54.315 52.037 -0.104 0.000 0.624 22 A CB -0.818 17.942 19.000 -0.400 0.000 0.822 22 A HN 0.454 nan 8.150 nan 0.000 0.444 23 D N -1.010 119.284 120.400 -0.176 0.000 2.178 23 D HA -0.117 4.522 4.640 -0.002 0.000 0.201 23 D C 1.663 177.951 176.300 -0.019 0.000 0.980 23 D CA 1.089 55.062 54.000 -0.044 0.000 0.842 23 D CB -0.004 40.823 40.800 0.045 0.000 0.948 23 D HN 0.354 nan 8.370 nan 0.000 0.472 24 Q N -0.634 119.116 119.800 -0.082 0.000 2.280 24 Q HA 0.215 4.554 4.340 -0.002 0.000 0.202 24 Q C 1.157 177.167 176.000 0.015 0.000 0.903 24 Q CA 0.560 56.345 55.803 -0.029 0.000 0.948 24 Q CB 0.616 29.310 28.738 -0.073 0.000 1.058 24 Q HN 0.378 nan 8.270 nan 0.000 0.493 25 G N 1.459 110.279 108.800 0.033 0.000 2.203 25 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.263 25 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.263 25 G C 0.092 175.053 174.900 0.101 0.000 1.012 25 G CA 0.158 45.297 45.100 0.065 0.000 0.749 25 G HN 0.224 nan 8.290 nan 0.000 0.512 26 Q N 0.303 120.186 119.800 0.138 0.000 2.259 26 Q HA 0.548 4.887 4.340 -0.002 0.000 0.246 26 Q C 0.435 176.645 176.000 0.351 0.000 0.920 26 Q CA 0.137 56.082 55.803 0.237 0.000 0.895 26 Q CB 1.593 30.510 28.738 0.297 0.000 1.220 26 Q HN 0.521 nan 8.270 nan 0.000 0.439 27 S N 1.558 117.440 115.700 0.304 0.000 2.565 27 S HA 0.772 5.240 4.470 -0.002 0.000 0.290 27 S C -0.567 174.296 174.600 0.440 0.000 1.150 27 S CA -0.892 57.466 58.200 0.263 0.000 1.058 27 S CB 0.839 64.088 63.200 0.082 0.000 1.032 27 S HN 0.662 nan 8.310 nan 0.000 0.510 28 W N 0.969 122.318 121.300 0.082 0.000 3.025 28 W HA 0.755 5.415 4.660 -0.000 0.000 0.343 28 W C -1.511 175.036 176.519 0.046 0.000 1.246 28 W CA -1.138 56.262 57.345 0.092 0.000 1.178 28 W CB 0.837 30.380 29.460 0.137 0.000 1.463 28 W HN 0.706 nan 8.180 nan 0.000 0.578 29 K N 1.197 121.674 120.400 0.128 0.000 2.207 29 K HA 0.433 4.752 4.320 -0.002 0.000 0.255 29 K C -0.818 175.867 176.600 0.141 0.000 0.941 29 K CA -0.337 55.951 56.287 0.002 0.000 0.825 29 K CB 1.792 34.301 32.500 0.016 0.000 1.119 29 K HN 0.401 nan 8.250 nan 0.000 0.430 30 E N 2.994 123.231 120.200 0.061 0.000 2.092 30 E HA 0.110 4.459 4.350 -0.002 0.000 0.271 30 E C -0.973 175.686 176.600 0.098 0.000 0.919 30 E CA -0.658 55.834 56.400 0.153 0.000 0.760 30 E CB 1.626 31.419 29.700 0.155 0.000 1.106 30 E HN 0.489 nan 8.360 nan 0.000 0.408 31 E N 2.410 122.669 120.200 0.100 0.000 2.001 31 E HA 0.115 4.464 4.350 -0.002 0.000 0.279 31 E C -0.611 176.033 176.600 0.073 0.000 1.045 31 E CA -0.634 55.807 56.400 0.068 0.000 0.833 31 E CB 0.647 30.378 29.700 0.052 0.000 1.077 31 E HN 0.302 nan 8.360 nan 0.000 0.397 32 V N 2.611 122.568 119.914 0.071 0.000 2.461 32 V HA 0.471 4.590 4.120 -0.002 0.000 0.275 32 V C -0.020 176.109 176.094 0.058 0.000 1.047 32 V CA -0.712 61.629 62.300 0.069 0.000 0.955 32 V CB 1.350 33.220 31.823 0.078 0.000 0.988 32 V HN 0.220 nan 8.190 nan 0.000 0.471 33 V N 5.921 125.853 119.914 0.030 0.000 2.394 33 V HA 0.502 4.620 4.120 -0.002 0.000 0.282 33 V C 0.909 177.114 176.094 0.184 0.000 1.031 33 V CA 0.285 62.633 62.300 0.081 0.000 0.881 33 V CB 1.451 33.263 31.823 -0.017 0.000 0.982 33 V HN 1.193 nan 8.190 nan 0.000 0.451 34 T N 1.718 116.383 114.554 0.184 0.000 2.847 34 T HA 0.405 4.753 4.350 -0.002 0.000 0.279 34 T C 1.275 176.114 174.700 0.231 0.000 0.984 34 T CA -0.377 61.824 62.100 0.168 0.000 0.988 34 T CB 1.508 70.445 68.868 0.115 0.000 1.040 34 T HN 0.196 nan 8.240 nan 0.000 0.528 35 V N 1.576 121.580 119.914 0.149 0.000 2.219 35 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 35 V C 2.732 178.950 176.094 0.207 0.000 1.053 35 V CA 2.358 64.751 62.300 0.156 0.000 1.009 35 V CB -1.428 30.436 31.823 0.068 0.000 0.636 35 V HN 0.924 nan 8.190 nan 0.000 0.445 36 E N 0.758 121.037 120.200 0.133 0.000 2.055 36 E HA -0.252 4.097 4.350 -0.002 0.000 0.209 36 E C 2.260 178.935 176.600 0.126 0.000 1.036 36 E CA 2.475 58.937 56.400 0.103 0.000 0.849 36 E CB -1.166 28.578 29.700 0.073 0.000 0.767 36 E HN 0.684 nan 8.360 nan 0.000 0.461 37 T N 0.251 114.899 114.554 0.157 0.000 2.607 37 T HA -0.245 4.104 4.350 -0.002 0.000 0.267 37 T C 1.395 176.234 174.700 0.231 0.000 1.049 37 T CA 1.464 63.666 62.100 0.171 0.000 1.162 37 T CB -0.731 68.250 68.868 0.187 0.000 0.863 37 T HN 0.398 nan 8.240 nan 0.000 0.424 38 W N 1.433 122.800 121.300 0.112 0.000 2.331 38 W HA -0.235 4.424 4.660 -0.002 0.000 0.291 38 W C 2.227 178.795 176.519 0.082 0.000 1.214 38 W CA 1.350 58.780 57.345 0.140 0.000 1.228 38 W CB -0.158 29.448 29.460 0.242 0.000 1.135 38 W HN 0.309 nan 8.180 nan 0.000 0.537 39 Q N 0.332 120.200 119.800 0.114 0.000 2.167 39 Q HA -0.201 4.137 4.340 -0.002 0.000 0.202 39 Q C 2.158 178.120 176.000 -0.062 0.000 0.970 39 Q CA 1.513 57.316 55.803 0.000 0.000 0.855 39 Q CB -0.697 28.073 28.738 0.054 0.000 0.911 39 Q HN 0.202 nan 8.270 nan 0.000 0.438 40 E N -0.798 119.380 120.200 -0.037 0.000 2.267 40 E HA -0.162 4.186 4.350 -0.002 0.000 0.197 40 E C 0.796 177.329 176.600 -0.110 0.000 0.998 40 E CA 1.111 57.479 56.400 -0.053 0.000 0.830 40 E CB -0.092 29.594 29.700 -0.022 0.000 0.751 40 E HN 0.493 nan 8.360 nan 0.000 0.491 41 G N 0.373 109.052 108.800 -0.202 0.000 2.179 41 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.260 41 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.260 41 G C 1.138 175.904 174.900 -0.222 0.000 0.977 41 G CA 1.319 46.247 45.100 -0.286 0.000 0.641 41 G HN 0.502 nan 8.290 nan 0.000 0.533 42 S N -0.187 115.429 115.700 -0.141 0.000 2.355 42 S HA 0.127 4.596 4.470 -0.002 0.000 0.222 42 S C 2.245 176.792 174.600 -0.087 0.000 1.031 42 S CA 1.311 59.458 58.200 -0.089 0.000 0.993 42 S CB -0.274 62.901 63.200 -0.041 0.000 0.859 42 S HN 0.566 nan 8.310 nan 0.000 0.453 43 L N 1.671 122.848 121.223 -0.077 0.000 1.970 43 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 43 L C 2.887 179.722 176.870 -0.060 0.000 1.071 43 L CA 2.423 57.268 54.840 0.008 0.000 0.751 43 L CB -0.672 41.481 42.059 0.156 0.000 0.889 43 L HN 0.486 nan 8.230 nan 0.000 0.432 44 K N -0.217 119.928 120.400 -0.424 0.000 2.020 44 K HA -0.230 4.089 4.320 -0.002 0.000 0.212 44 K C 1.935 178.414 176.600 -0.201 0.000 1.050 44 K CA 1.756 57.719 56.287 -0.540 0.000 0.929 44 K CB -0.202 31.603 32.500 -1.159 0.000 0.714 44 K HN 0.397 nan 8.250 nan 0.000 0.443 45 A N 0.606 123.305 122.820 -0.202 0.000 2.024 45 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 45 A C 2.107 179.642 177.584 -0.081 0.000 1.164 45 A CA 2.173 54.137 52.037 -0.120 0.000 0.643 45 A CB -0.727 18.209 19.000 -0.108 0.000 0.806 45 A HN 0.571 nan 8.150 nan 0.000 0.451 46 S N -1.610 114.057 115.700 -0.054 0.000 2.461 46 S HA -0.029 4.440 4.470 -0.002 0.000 0.228 46 S C 0.725 175.317 174.600 -0.013 0.000 1.005 46 S CA 0.480 58.674 58.200 -0.010 0.000 0.942 46 S CB -0.837 62.387 63.200 0.039 0.000 0.776 46 S HN 0.495 nan 8.310 nan 0.000 0.514 47 C N 2.568 121.846 119.300 -0.037 0.000 2.514 47 C HA 0.406 4.864 4.460 -0.002 0.000 0.392 47 C C 1.786 176.453 174.990 -0.538 0.000 1.294 47 C CA -0.756 58.129 59.018 -0.222 0.000 1.957 47 C CB 0.355 28.141 27.740 0.078 0.000 2.541 47 C HN 0.678 nan 8.230 nan 0.000 0.569 48 L N 3.426 123.956 121.223 -1.156 0.000 2.021 48 L HA -0.170 4.169 4.340 -0.002 0.000 0.215 48 L C 1.291 177.746 176.870 -0.691 0.000 1.074 48 L CA 2.360 56.658 54.840 -0.904 0.000 0.760 48 L CB -0.583 40.791 42.059 -1.142 0.000 0.889 48 L HN 0.786 nan 8.230 nan 0.000 0.433 49 Y N -0.252 119.868 120.300 -0.300 0.000 2.607 49 Y HA 0.481 5.030 4.550 -0.003 0.000 0.266 49 Y C 1.673 177.565 175.900 -0.013 0.000 1.178 49 Y CA -0.371 57.669 58.100 -0.099 0.000 1.226 49 Y CB -0.255 38.183 38.460 -0.037 0.000 1.144 49 Y HN 0.257 nan 8.280 nan 0.000 0.528 50 G N 0.408 109.255 108.800 0.079 0.000 2.168 50 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.257 50 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.257 50 G C 0.071 175.218 174.900 0.411 0.000 0.997 50 G CA 0.333 45.536 45.100 0.171 0.000 0.708 50 G HN 0.421 nan 8.290 nan 0.000 0.520 51 Q N -1.458 118.572 119.800 0.382 0.000 2.544 51 Q HA 0.772 5.111 4.340 -0.002 0.000 0.291 51 Q C -0.342 175.857 176.000 0.332 0.000 1.068 51 Q CA -1.007 55.033 55.803 0.394 0.000 0.785 51 Q CB 1.934 30.843 28.738 0.285 0.000 1.481 51 Q HN 0.238 nan 8.270 nan 0.000 0.430 52 L N 1.767 123.076 121.223 0.143 0.000 2.330 52 L HA 0.604 4.943 4.340 -0.002 0.000 0.271 52 L C -2.176 174.853 176.870 0.264 0.000 1.013 52 L CA -2.006 52.889 54.840 0.091 0.000 0.816 52 L CB 1.393 43.221 42.059 -0.385 0.000 1.287 52 L HN 0.405 nan 8.230 nan 0.000 0.435 53 P HA 0.173 nan 4.420 nan 0.000 0.277 53 P C -1.507 175.857 177.300 0.107 0.000 1.240 53 P CA -0.553 62.611 63.100 0.107 0.000 0.798 53 P CB 1.425 33.027 31.700 -0.164 0.000 0.979 54 K N 1.955 122.383 120.400 0.047 0.000 2.207 54 K HA 0.523 4.842 4.320 -0.002 0.000 0.255 54 K C -1.773 174.795 176.600 -0.052 0.000 0.941 54 K CA -0.676 55.533 56.287 -0.128 0.000 0.825 54 K CB 0.951 33.416 32.500 -0.058 0.000 1.119 54 K HN 0.361 nan 8.250 nan 0.000 0.430 55 F N 2.283 122.044 119.950 -0.315 0.000 2.565 55 F HA 0.354 4.881 4.527 -0.001 0.000 0.313 55 F C -1.328 174.367 175.800 -0.175 0.000 1.091 55 F CA -0.401 57.475 58.000 -0.207 0.000 0.915 55 F CB 2.200 41.067 39.000 -0.221 0.000 1.208 55 F HN 0.517 nan 8.300 nan 0.000 0.453 56 Q N 3.799 123.189 119.800 -0.683 0.000 2.337 56 Q HA 0.295 4.634 4.340 -0.002 0.000 0.270 56 Q C -1.911 173.786 176.000 -0.506 0.000 1.043 56 Q CA -0.991 54.550 55.803 -0.437 0.000 0.794 56 Q CB 2.583 31.174 28.738 -0.246 0.000 1.281 56 Q HN 0.468 nan 8.270 nan 0.000 0.446 57 D N 1.597 121.893 120.400 -0.173 0.000 2.454 57 D HA 0.349 4.987 4.640 -0.002 0.000 0.247 57 D C 0.745 177.043 176.300 -0.005 0.000 1.129 57 D CA 0.583 54.611 54.000 0.048 0.000 0.877 57 D CB 0.951 41.985 40.800 0.390 0.000 1.082 57 D HN 0.734 nan 8.370 nan 0.000 0.537 58 G N 4.693 113.452 108.800 -0.068 0.000 2.690 58 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.334 58 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.334 58 G C 0.738 175.609 174.900 -0.048 0.000 1.250 58 G CA 0.571 45.635 45.100 -0.060 0.000 0.994 58 G HN 0.589 nan 8.290 nan 0.000 0.549 59 D N 0.684 121.068 120.400 -0.027 0.000 2.328 59 D HA 0.187 4.826 4.640 -0.002 0.000 0.226 59 D C 0.689 176.977 176.300 -0.021 0.000 1.066 59 D CA 0.164 54.151 54.000 -0.022 0.000 0.861 59 D CB 0.267 41.060 40.800 -0.012 0.000 0.912 59 D HN 0.198 nan 8.370 nan 0.000 0.521 60 L N 1.054 122.264 121.223 -0.023 0.000 2.275 60 L HA 0.283 4.622 4.340 -0.002 0.000 0.288 60 L C -0.470 176.359 176.870 -0.068 0.000 1.046 60 L CA 0.064 54.884 54.840 -0.034 0.000 0.805 60 L CB 1.772 43.815 42.059 -0.027 0.000 1.193 60 L HN -0.319 nan 8.230 nan 0.000 0.426 61 T N 6.443 120.955 114.554 -0.071 0.000 2.779 61 T HA 0.634 4.983 4.350 -0.002 0.000 0.280 61 T C -0.352 174.256 174.700 -0.154 0.000 0.987 61 T CA -0.333 61.694 62.100 -0.122 0.000 0.966 61 T CB 0.848 69.663 68.868 -0.088 0.000 0.933 61 T HN 0.454 nan 8.240 nan 0.000 0.442 62 L N 2.662 123.744 121.223 -0.236 0.000 2.333 62 L HA 0.683 5.022 4.340 -0.002 0.000 0.263 62 L C -1.193 175.380 176.870 -0.495 0.000 1.014 62 L CA -1.208 53.504 54.840 -0.213 0.000 0.820 62 L CB 1.797 43.781 42.059 -0.126 0.000 1.352 62 L HN 0.613 nan 8.230 nan 0.000 0.421 63 Y N -0.231 120.096 120.300 0.044 0.000 2.598 63 Y HA 0.550 5.099 4.550 -0.003 0.000 0.340 63 Y C -0.679 175.275 175.900 0.091 0.000 1.038 63 Y CA -0.780 57.374 58.100 0.089 0.000 1.100 63 Y CB 1.635 40.171 38.460 0.125 0.000 1.281 63 Y HN 0.422 nan 8.280 nan 0.000 0.488 64 Q N 0.004 119.952 119.800 0.247 0.000 2.636 64 Q HA -0.123 4.216 4.340 -0.002 0.000 0.197 64 Q C 0.743 176.736 176.000 -0.012 0.000 1.323 64 Q CA 0.535 56.413 55.803 0.124 0.000 0.441 64 Q CB -0.908 27.907 28.738 0.128 0.000 0.598 64 Q HN 1.003 nan 8.270 nan 0.000 0.320 65 S N 1.109 116.787 115.700 -0.038 0.000 2.383 65 S HA -0.175 4.293 4.470 -0.002 0.000 0.229 65 S C 1.122 175.628 174.600 -0.156 0.000 1.030 65 S CA 1.524 59.649 58.200 -0.125 0.000 1.002 65 S CB 0.052 63.190 63.200 -0.103 0.000 0.829 65 S HN 0.624 nan 8.310 nan 0.000 0.467 66 N N 1.043 119.683 118.700 -0.100 0.000 2.354 66 N HA 0.025 4.764 4.740 -0.002 0.000 0.179 66 N C 1.603 176.998 175.510 -0.190 0.000 1.021 66 N CA 1.372 54.348 53.050 -0.124 0.000 0.887 66 N CB -0.711 37.750 38.487 -0.044 0.000 0.974 66 N HN 0.472 nan 8.380 nan 0.000 0.437 67 T N 1.751 116.226 114.554 -0.132 0.000 2.821 67 T HA 0.050 4.398 4.350 -0.002 0.000 0.267 67 T C 2.084 176.650 174.700 -0.224 0.000 1.046 67 T CA 0.597 62.618 62.100 -0.132 0.000 1.139 67 T CB 0.003 68.848 68.868 -0.039 0.000 0.871 67 T HN 0.171 nan 8.240 nan 0.000 0.454 68 I N 0.561 120.944 120.570 -0.311 0.000 2.252 68 I HA -0.097 4.072 4.170 -0.002 0.000 0.245 68 I C 2.198 177.994 176.117 -0.534 0.000 1.102 68 I CA 1.002 61.984 61.300 -0.529 0.000 1.385 68 I CB -0.391 37.157 38.000 -0.752 0.000 1.064 68 I HN 0.186 nan 8.210 nan 0.000 0.414 69 L N 0.284 121.221 121.223 -0.477 0.000 2.012 69 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 69 L C 2.802 179.194 176.870 -0.797 0.000 1.073 69 L CA 1.560 56.095 54.840 -0.508 0.000 0.748 69 L CB -0.519 41.331 42.059 -0.347 0.000 0.891 69 L HN 0.166 nan 8.230 nan 0.000 0.431 70 R N -1.375 118.583 120.500 -0.903 0.000 2.090 70 R HA -0.178 4.161 4.340 -0.002 0.000 0.228 70 R C 2.288 178.365 176.300 -0.372 0.000 1.110 70 R CA 1.317 56.822 56.100 -0.992 0.000 0.973 70 R CB -0.452 29.508 30.300 -0.566 0.000 0.869 70 R HN 0.411 nan 8.270 nan 0.000 0.440 71 H N 0.662 119.529 119.070 -0.339 0.000 2.321 71 H HA -0.094 4.461 4.556 -0.002 0.000 0.300 71 H C 1.745 176.973 175.328 -0.166 0.000 1.087 71 H CA 1.430 57.367 56.048 -0.186 0.000 1.319 71 H CB -0.019 29.632 29.762 -0.185 0.000 1.379 71 H HN -0.025 nan 8.280 nan 0.000 0.501 72 L N 0.330 121.327 121.223 -0.376 0.000 2.046 72 L HA -0.010 4.328 4.340 -0.002 0.000 0.208 72 L C 2.791 179.528 176.870 -0.221 0.000 1.077 72 L CA 1.949 56.571 54.840 -0.363 0.000 0.747 72 L CB -1.419 40.392 42.059 -0.415 0.000 0.896 72 L HN 0.591 nan 8.230 nan 0.000 0.432 73 G N -1.353 107.334 108.800 -0.188 0.000 2.418 73 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.217 73 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.217 73 G C 1.894 176.884 174.900 0.150 0.000 1.158 73 G CA 0.767 45.886 45.100 0.031 0.000 0.771 73 G HN 0.306 nan 8.290 nan 0.000 0.545 74 R N 0.205 120.801 120.500 0.159 0.000 2.066 74 R HA -0.081 4.258 4.340 -0.002 0.000 0.232 74 R C 2.869 179.176 176.300 0.011 0.000 1.131 74 R CA 2.033 58.241 56.100 0.181 0.000 0.955 74 R CB -0.472 29.906 30.300 0.130 0.000 0.851 74 R HN 0.475 nan 8.270 nan 0.000 0.432 75 T N -1.864 112.620 114.554 -0.117 0.000 3.043 75 T HA 0.054 4.402 4.350 -0.002 0.000 0.263 75 T C 1.636 176.311 174.700 -0.041 0.000 1.094 75 T CA 0.526 62.562 62.100 -0.106 0.000 1.127 75 T CB 0.086 68.831 68.868 -0.205 0.000 0.905 75 T HN 0.195 nan 8.240 nan 0.000 0.490 76 L N 0.642 121.843 121.223 -0.037 0.000 2.667 76 L HA 0.460 4.799 4.340 -0.002 0.000 0.232 76 L C 1.600 178.480 176.870 0.017 0.000 1.138 76 L CA 0.089 54.926 54.840 -0.003 0.000 0.921 76 L CB -0.100 41.950 42.059 -0.016 0.000 1.180 76 L HN 0.515 nan 8.230 nan 0.000 0.487 77 G N 1.306 110.129 108.800 0.038 0.000 2.225 77 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.264 77 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.264 77 G C 0.123 175.061 174.900 0.063 0.000 1.060 77 G CA -0.051 45.081 45.100 0.054 0.000 0.833 77 G HN 0.320 nan 8.290 nan 0.000 0.498 78 L N -0.723 120.561 121.223 0.102 0.000 3.047 78 L HA 0.447 4.785 4.340 -0.002 0.000 0.242 78 L C 0.276 177.248 176.870 0.170 0.000 1.315 78 L CA -0.666 54.227 54.840 0.089 0.000 1.042 78 L CB 0.284 42.400 42.059 0.095 0.000 1.420 78 L HN 0.184 nan 8.230 nan 0.000 0.517 79 Y N 0.992 121.328 120.300 0.060 0.000 2.734 79 Y HA 0.503 5.053 4.550 0.000 0.000 0.251 79 Y C 0.730 176.644 175.900 0.023 0.000 1.049 79 Y CA -0.587 57.576 58.100 0.104 0.000 1.103 79 Y CB 0.722 39.285 38.460 0.172 0.000 1.201 79 Y HN 0.349 nan 8.280 nan 0.000 0.618 80 G N 1.619 110.508 108.800 0.150 0.000 2.758 80 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.686 80 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.686 80 G C 0.636 175.568 174.900 0.054 0.000 1.389 80 G CA -0.143 45.006 45.100 0.081 0.000 0.845 80 G HN 0.478 nan 8.290 nan 0.000 0.572 81 K N -0.318 120.099 120.400 0.028 0.000 2.361 81 K HA 0.252 4.570 4.320 -0.002 0.000 0.196 81 K C 0.458 177.063 176.600 0.008 0.000 1.039 81 K CA 1.438 57.735 56.287 0.017 0.000 1.001 81 K CB 0.210 32.718 32.500 0.014 0.000 0.795 81 K HN 0.906 nan 8.250 nan 0.000 0.495 82 D N -1.024 119.380 120.400 0.007 0.000 2.692 82 D HA -0.007 4.632 4.640 -0.002 0.000 0.290 82 D C 0.257 176.549 176.300 -0.013 0.000 1.281 82 D CA -0.751 53.245 54.000 -0.006 0.000 0.804 82 D CB 0.698 41.496 40.800 -0.003 0.000 1.331 82 D HN -0.101 nan 8.370 nan 0.000 0.432 83 Q N -0.640 119.146 119.800 -0.024 0.000 2.096 83 Q HA -0.226 4.113 4.340 -0.002 0.000 0.204 83 Q C 1.820 177.816 176.000 -0.006 0.000 0.982 83 Q CA 1.953 57.738 55.803 -0.030 0.000 0.850 83 Q CB 0.017 28.738 28.738 -0.029 0.000 0.901 83 Q HN 0.623 nan 8.270 nan 0.000 0.422 84 Q N 0.884 120.684 119.800 -0.000 0.000 2.050 84 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 84 Q C 1.708 177.718 176.000 0.017 0.000 0.980 84 Q CA 1.357 57.164 55.803 0.007 0.000 0.840 84 Q CB 0.130 28.870 28.738 0.003 0.000 0.898 84 Q HN 0.373 nan 8.270 nan 0.000 0.424 85 E N -0.041 120.171 120.200 0.019 0.000 2.110 85 E HA -0.184 4.164 4.350 -0.002 0.000 0.193 85 E C 1.889 178.526 176.600 0.062 0.000 0.988 85 E CA 0.819 57.237 56.400 0.030 0.000 0.804 85 E CB -0.124 29.593 29.700 0.027 0.000 0.745 85 E HN 0.495 nan 8.360 nan 0.000 0.458 86 A N 1.379 124.245 122.820 0.077 0.000 2.019 86 A HA -0.073 4.245 4.320 -0.002 0.000 0.219 86 A C 2.314 180.008 177.584 0.183 0.000 1.164 86 A CA 1.507 53.644 52.037 0.167 0.000 0.644 86 A CB -0.347 18.639 19.000 -0.023 0.000 0.805 86 A HN 0.284 nan 8.150 nan 0.000 0.449 87 A N -0.130 122.745 122.820 0.091 0.000 1.872 87 A HA 0.069 4.388 4.320 -0.002 0.000 0.214 87 A C 2.095 179.718 177.584 0.065 0.000 1.187 87 A CA 1.173 53.258 52.037 0.080 0.000 0.614 87 A CB -0.560 18.465 19.000 0.042 0.000 0.826 87 A HN 0.434 nan 8.150 nan 0.000 0.442 88 L N -0.209 121.037 121.223 0.038 0.000 2.043 88 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 88 L C 2.546 179.412 176.870 -0.007 0.000 1.075 88 L CA 1.439 56.285 54.840 0.010 0.000 0.752 88 L CB -0.742 41.317 42.059 0.000 0.000 0.891 88 L HN 0.258 nan 8.230 nan 0.000 0.432 89 V N -0.351 119.558 119.914 -0.007 0.000 2.343 89 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 89 V C 2.146 178.166 176.094 -0.123 0.000 1.051 89 V CA 1.898 64.118 62.300 -0.134 0.000 1.036 89 V CB -0.497 31.217 31.823 -0.181 0.000 0.654 89 V HN 0.439 nan 8.190 nan 0.000 0.451 90 D N -0.679 119.761 120.400 0.065 0.000 2.117 90 D HA -0.176 4.463 4.640 -0.002 0.000 0.198 90 D C 2.063 178.412 176.300 0.081 0.000 0.982 90 D CA 1.441 55.528 54.000 0.144 0.000 0.828 90 D CB -0.203 40.723 40.800 0.210 0.000 0.967 90 D HN 0.395 nan 8.370 nan 0.000 0.464 91 M N 0.364 119.994 119.600 0.051 0.000 2.159 91 M HA -0.162 4.317 4.480 -0.002 0.000 0.263 91 M C 1.856 178.177 176.300 0.035 0.000 1.063 91 M CA 1.137 56.456 55.300 0.031 0.000 1.110 91 M CB 0.164 32.769 32.600 0.009 0.000 1.374 91 M HN -0.158 nan 8.290 nan 0.000 0.411 92 V N 0.746 120.674 119.914 0.024 0.000 2.307 92 V HA -0.258 3.860 4.120 -0.002 0.000 0.245 92 V C 1.993 178.146 176.094 0.098 0.000 1.045 92 V CA 2.215 64.566 62.300 0.085 0.000 1.024 92 V CB -1.061 30.772 31.823 0.016 0.000 0.651 92 V HN 0.553 nan 8.190 nan 0.000 0.449 93 N N 0.399 119.107 118.700 0.014 0.000 2.069 93 N HA -0.189 4.549 4.740 -0.002 0.000 0.191 93 N C 1.478 177.053 175.510 0.107 0.000 1.031 93 N CA 1.682 54.770 53.050 0.064 0.000 0.852 93 N CB -0.216 38.371 38.487 0.168 0.000 1.018 93 N HN 0.430 nan 8.380 nan 0.000 0.423 94 D N -0.980 119.483 120.400 0.105 0.000 2.144 94 D HA -0.070 4.569 4.640 -0.002 0.000 0.199 94 D C 1.834 178.197 176.300 0.105 0.000 0.984 94 D CA 1.272 55.328 54.000 0.095 0.000 0.834 94 D CB -0.794 40.051 40.800 0.076 0.000 0.955 94 D HN 0.444 nan 8.370 nan 0.000 0.465 95 G N 0.468 109.346 108.800 0.130 0.000 2.402 95 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.216 95 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.216 95 G C 1.861 176.947 174.900 0.310 0.000 1.162 95 G CA 0.488 45.697 45.100 0.183 0.000 0.777 95 G HN 0.225 nan 8.290 nan 0.000 0.539 96 V N 0.982 121.048 119.914 0.254 0.000 2.332 96 V HA -0.178 3.941 4.120 -0.002 0.000 0.248 96 V C 2.693 178.846 176.094 0.098 0.000 1.055 96 V CA 2.384 64.733 62.300 0.081 0.000 1.038 96 V CB -0.229 31.555 31.823 -0.065 0.000 0.651 96 V HN 0.543 nan 8.190 nan 0.000 0.450 97 E N 0.362 120.624 120.200 0.104 0.000 2.153 97 E HA -0.225 4.123 4.350 -0.002 0.000 0.194 97 E C 1.711 178.381 176.600 0.117 0.000 0.988 97 E CA 1.596 58.055 56.400 0.099 0.000 0.811 97 E CB -0.288 29.462 29.700 0.083 0.000 0.746 97 E HN 0.589 nan 8.360 nan 0.000 0.466 98 D N 0.088 120.561 120.400 0.122 0.000 2.117 98 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 98 D C 1.950 178.341 176.300 0.153 0.000 0.982 98 D CA 0.769 54.840 54.000 0.118 0.000 0.828 98 D CB -0.247 40.609 40.800 0.093 0.000 0.967 98 D HN 0.237 nan 8.370 nan 0.000 0.464 99 L N 0.473 121.802 121.223 0.178 0.000 2.056 99 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 99 L C 2.553 179.608 176.870 0.309 0.000 1.078 99 L CA 0.955 55.929 54.840 0.223 0.000 0.749 99 L CB -0.092 42.075 42.059 0.181 0.000 0.901 99 L HN -0.011 nan 8.230 nan 0.000 0.433 100 R N -0.857 119.788 120.500 0.242 0.000 2.105 100 R HA -0.212 4.127 4.340 -0.002 0.000 0.239 100 R C 2.381 178.863 176.300 0.303 0.000 1.135 100 R CA 2.018 58.281 56.100 0.270 0.000 0.967 100 R CB -0.433 29.967 30.300 0.166 0.000 0.861 100 R HN 0.425 nan 8.270 nan 0.000 0.442 101 C N 0.712 120.148 119.300 0.227 0.000 2.425 101 C HA -0.032 4.426 4.460 -0.002 0.000 0.277 101 C C 2.382 177.500 174.990 0.214 0.000 1.280 101 C CA 0.849 59.981 59.018 0.191 0.000 1.744 101 C CB -0.567 27.255 27.740 0.138 0.000 1.989 101 C HN 0.520 nan 8.230 nan 0.000 0.491 102 K N -0.552 120.007 120.400 0.266 0.000 2.057 102 K HA -0.165 4.153 4.320 -0.002 0.000 0.206 102 K C 1.943 178.741 176.600 0.330 0.000 1.050 102 K CA 1.531 58.012 56.287 0.322 0.000 0.935 102 K CB -0.414 32.325 32.500 0.398 0.000 0.715 102 K HN 0.633 nan 8.250 nan 0.000 0.439 103 Y N 1.863 122.316 120.300 0.255 0.000 2.128 103 Y HA -0.210 4.339 4.550 -0.002 0.000 0.284 103 Y C 1.837 177.728 175.900 -0.016 0.000 1.154 103 Y CA 1.440 59.562 58.100 0.036 0.000 1.149 103 Y CB -0.138 38.392 38.460 0.116 0.000 0.976 103 Y HN -0.058 nan 8.280 nan 0.000 0.505 104 I N -0.871 119.810 120.570 0.185 0.000 2.315 104 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 104 I C 2.708 178.895 176.117 0.116 0.000 1.117 104 I CA 1.583 62.987 61.300 0.174 0.000 1.404 104 I CB -0.561 37.603 38.000 0.274 0.000 1.071 104 I HN 0.270 nan 8.210 nan 0.000 0.419 105 S N 1.056 116.805 115.700 0.082 0.000 2.387 105 S HA -0.143 4.326 4.470 -0.002 0.000 0.226 105 S C 2.000 176.597 174.600 -0.006 0.000 1.026 105 S CA 0.899 59.140 58.200 0.067 0.000 0.972 105 S CB -0.246 63.002 63.200 0.080 0.000 0.814 105 S HN 0.347 nan 8.310 nan 0.000 0.477 106 L N 1.974 123.125 121.223 -0.121 0.000 1.976 106 L HA -0.019 4.319 4.340 -0.002 0.000 0.209 106 L C 2.098 178.857 176.870 -0.186 0.000 1.071 106 L CA 1.850 56.554 54.840 -0.228 0.000 0.746 106 L CB -0.816 40.906 42.059 -0.563 0.000 0.890 106 L HN 0.272 nan 8.230 nan 0.000 0.432 107 I N -0.763 119.618 120.570 -0.316 0.000 2.118 107 I HA -0.339 3.830 4.170 -0.002 0.000 0.241 107 I C 2.503 178.434 176.117 -0.310 0.000 1.070 107 I CA 1.980 63.073 61.300 -0.346 0.000 1.327 107 I CB -1.352 36.224 38.000 -0.706 0.000 1.034 107 I HN 0.343 nan 8.210 nan 0.000 0.405 108 Y N 0.292 120.529 120.300 -0.105 0.000 2.503 108 Y HA -0.047 4.502 4.550 -0.003 0.000 0.278 108 Y C 2.415 178.289 175.900 -0.043 0.000 1.111 108 Y CA 1.193 59.250 58.100 -0.072 0.000 1.270 108 Y CB -0.121 38.303 38.460 -0.061 0.000 1.063 108 Y HN 0.294 nan 8.280 nan 0.000 0.548 109 T N -4.356 110.258 114.554 0.100 0.000 3.004 109 T HA 0.215 4.563 4.350 -0.002 0.000 0.266 109 T C 0.505 175.228 174.700 0.039 0.000 0.986 109 T CA 0.232 62.372 62.100 0.067 0.000 0.902 109 T CB -0.035 68.870 68.868 0.062 0.000 1.118 109 T HN 0.081 nan 8.240 nan 0.000 0.522 110 N N -0.147 118.570 118.700 0.027 0.000 2.471 110 N HA 0.188 4.927 4.740 -0.002 0.000 0.264 110 N C -0.266 175.244 175.510 0.001 0.000 1.493 110 N CA -0.443 52.617 53.050 0.015 0.000 0.932 110 N CB -0.266 38.224 38.487 0.006 0.000 1.405 110 N HN 0.246 nan 8.380 nan 0.000 0.505 111 Y N 1.220 121.457 120.300 -0.105 0.000 2.133 111 Y HA -0.073 4.476 4.550 -0.003 0.000 0.287 111 Y C 1.784 177.634 175.900 -0.083 0.000 1.134 111 Y CA 1.926 59.945 58.100 -0.134 0.000 1.133 111 Y CB 0.355 38.714 38.460 -0.168 0.000 0.987 111 Y HN 0.121 nan 8.280 nan 0.000 0.502 112 E N 0.148 120.429 120.200 0.135 0.000 2.051 112 E HA -0.176 4.172 4.350 -0.002 0.000 0.192 112 E C 2.139 178.728 176.600 -0.019 0.000 0.991 112 E CA 1.372 57.816 56.400 0.074 0.000 0.799 112 E CB -0.806 28.941 29.700 0.078 0.000 0.748 112 E HN 0.535 nan 8.360 nan 0.000 0.449 113 A N 0.283 123.093 122.820 -0.017 0.000 2.267 113 A HA 0.280 4.599 4.320 -0.002 0.000 0.213 113 A C 2.046 179.612 177.584 -0.030 0.000 1.192 113 A CA 0.838 52.864 52.037 -0.018 0.000 0.851 113 A CB 0.060 19.060 19.000 -0.001 0.000 0.881 113 A HN 0.273 nan 8.150 nan 0.000 0.494 114 G N -0.997 107.767 108.800 -0.060 0.000 2.939 114 G HA2 0.040 3.999 3.960 -0.002 0.000 0.216 114 G HA3 0.040 3.999 3.960 -0.002 0.000 0.216 114 G C 1.374 176.241 174.900 -0.056 0.000 1.125 114 G CA 0.432 45.509 45.100 -0.039 0.000 0.766 114 G HN 0.322 nan 8.290 nan 0.000 0.541 115 K N 0.994 121.289 120.400 -0.175 0.000 2.057 115 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 115 K C 1.678 178.252 176.600 -0.043 0.000 1.049 115 K CA 1.491 57.648 56.287 -0.217 0.000 0.931 115 K CB -0.033 32.193 32.500 -0.456 0.000 0.714 115 K HN 0.110 nan 8.250 nan 0.000 0.440 116 D N 1.184 121.563 120.400 -0.035 0.000 2.084 116 D HA -0.157 4.481 4.640 -0.002 0.000 0.194 116 D C 1.605 177.926 176.300 0.035 0.000 0.990 116 D CA 1.224 55.227 54.000 0.004 0.000 0.826 116 D CB -0.434 40.365 40.800 -0.001 0.000 0.971 116 D HN 0.222 nan 8.370 nan 0.000 0.453 117 D N -0.479 119.943 120.400 0.037 0.000 2.144 117 D HA -0.153 4.485 4.640 -0.002 0.000 0.199 117 D C 1.901 178.240 176.300 0.064 0.000 0.984 117 D CA 0.509 54.534 54.000 0.042 0.000 0.834 117 D CB -0.495 40.327 40.800 0.037 0.000 0.955 117 D HN 0.269 nan 8.370 nan 0.000 0.465 118 Y N 1.323 121.615 120.300 -0.014 0.000 2.097 118 Y HA -0.256 4.293 4.550 -0.002 0.000 0.282 118 Y C 2.197 178.123 175.900 0.043 0.000 1.152 118 Y CA 1.378 59.485 58.100 0.012 0.000 1.136 118 Y CB -0.250 38.199 38.460 -0.018 0.000 0.975 118 Y HN -0.179 nan 8.280 nan 0.000 0.498 119 V N 0.906 120.930 119.914 0.183 0.000 2.809 119 V HA -0.232 3.887 4.120 -0.002 0.000 0.256 119 V C 2.252 178.377 176.094 0.052 0.000 1.080 119 V CA 2.033 64.417 62.300 0.139 0.000 1.102 119 V CB -0.603 31.302 31.823 0.137 0.000 0.705 119 V HN 0.391 nan 8.190 nan 0.000 0.475 120 K N 1.008 121.424 120.400 0.026 0.000 2.167 120 K HA -0.032 4.287 4.320 -0.002 0.000 0.203 120 K C 2.000 178.593 176.600 -0.012 0.000 1.052 120 K CA 1.327 57.622 56.287 0.012 0.000 0.956 120 K CB -0.190 32.317 32.500 0.012 0.000 0.735 120 K HN 0.394 nan 8.250 nan 0.000 0.451 121 A N 1.481 124.268 122.820 -0.055 0.000 2.119 121 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 121 A C 1.981 179.496 177.584 -0.116 0.000 1.152 121 A CA 0.296 52.278 52.037 -0.092 0.000 0.708 121 A CB -0.395 18.523 19.000 -0.137 0.000 0.805 121 A HN 0.363 nan 8.150 nan 0.000 0.460 122 L N -0.015 121.135 121.223 -0.121 0.000 1.978 122 L HA -0.174 4.165 4.340 -0.002 0.000 0.218 122 L C -0.488 176.386 176.870 0.007 0.000 1.075 122 L CA 2.297 57.090 54.840 -0.078 0.000 0.767 122 L CB -1.136 40.952 42.059 0.048 0.000 0.890 122 L HN 0.250 nan 8.230 nan 0.000 0.434 123 P HA -0.139 nan 4.420 nan 0.000 0.215 123 P C 1.406 178.786 177.300 0.134 0.000 1.157 123 P CA 1.766 65.005 63.100 0.232 0.000 0.868 123 P CB -0.308 31.532 31.700 0.233 0.000 0.788 124 G N -0.463 108.368 108.800 0.053 0.000 2.470 124 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.220 124 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.220 124 G C 1.536 176.397 174.900 -0.064 0.000 1.121 124 G CA 0.514 45.612 45.100 -0.002 0.000 0.766 124 G HN 0.230 nan 8.290 nan 0.000 0.553 125 Q N -0.510 119.246 119.800 -0.075 0.000 2.331 125 Q HA 0.224 4.563 4.340 -0.002 0.000 0.203 125 Q C 2.448 178.391 176.000 -0.094 0.000 0.944 125 Q CA 0.457 56.205 55.803 -0.091 0.000 0.892 125 Q CB 0.193 28.872 28.738 -0.098 0.000 0.983 125 Q HN 0.521 nan 8.270 nan 0.000 0.482 126 L N -0.456 120.675 121.223 -0.153 0.000 2.515 126 L HA 0.072 4.410 4.340 -0.002 0.000 0.223 126 L C 2.042 178.625 176.870 -0.478 0.000 1.079 126 L CA 0.130 54.824 54.840 -0.242 0.000 0.857 126 L CB 0.004 41.824 42.059 -0.399 0.000 1.050 126 L HN 0.004 nan 8.230 nan 0.000 0.476 127 K N 0.702 120.838 120.400 -0.439 0.000 2.089 127 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 127 K C -0.508 175.914 176.600 -0.297 0.000 1.048 127 K CA 1.736 57.832 56.287 -0.319 0.000 0.926 127 K CB -1.106 31.350 32.500 -0.073 0.000 0.714 127 K HN 0.242 nan 8.250 nan 0.000 0.448 128 P HA -0.154 nan 4.420 nan 0.000 0.216 128 P C 0.924 177.932 177.300 -0.486 0.000 1.150 128 P CA 1.323 64.138 63.100 -0.475 0.000 0.837 128 P CB -0.008 31.258 31.700 -0.724 0.000 0.786 129 F N -0.565 119.247 119.950 -0.230 0.000 2.234 129 F HA -0.039 4.485 4.527 -0.004 0.000 0.296 129 F C 2.462 178.107 175.800 -0.258 0.000 1.089 129 F CA 0.895 58.750 58.000 -0.242 0.000 1.343 129 F CB -1.190 37.657 39.000 -0.254 0.000 1.040 129 F HN -0.072 nan 8.300 nan 0.000 0.498 130 E N 0.566 120.687 120.200 -0.132 0.000 2.031 130 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 130 E C 2.080 178.636 176.600 -0.073 0.000 0.994 130 E CA 2.281 58.620 56.400 -0.102 0.000 0.800 130 E CB -0.561 29.091 29.700 -0.079 0.000 0.752 130 E HN 0.213 nan 8.360 nan 0.000 0.447 131 T N 1.059 115.558 114.554 -0.092 0.000 2.665 131 T HA -0.176 4.172 4.350 -0.002 0.000 0.268 131 T C 1.831 176.480 174.700 -0.086 0.000 1.035 131 T CA 1.523 63.576 62.100 -0.078 0.000 1.151 131 T CB -0.365 68.444 68.868 -0.098 0.000 0.862 131 T HN 0.129 nan 8.240 nan 0.000 0.438 132 L N 0.102 121.259 121.223 -0.111 0.000 2.042 132 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 132 L C 2.458 179.273 176.870 -0.091 0.000 1.076 132 L CA 0.816 55.599 54.840 -0.095 0.000 0.749 132 L CB -0.544 41.464 42.059 -0.086 0.000 0.893 132 L HN 0.215 nan 8.230 nan 0.000 0.432 133 L N -0.028 121.125 121.223 -0.117 0.000 2.012 133 L HA -0.229 4.109 4.340 -0.002 0.000 0.210 133 L C 2.962 179.787 176.870 -0.075 0.000 1.073 133 L CA 2.249 57.012 54.840 -0.129 0.000 0.748 133 L CB -1.205 40.751 42.059 -0.171 0.000 0.891 133 L HN 0.446 nan 8.230 nan 0.000 0.431 134 S N -1.034 114.633 115.700 -0.056 0.000 2.420 134 S HA -0.272 4.197 4.470 -0.002 0.000 0.237 134 S C 1.614 176.194 174.600 -0.034 0.000 1.023 134 S CA 1.442 59.621 58.200 -0.035 0.000 0.991 134 S CB -0.477 62.708 63.200 -0.024 0.000 0.792 134 S HN 0.674 nan 8.310 nan 0.000 0.488 135 Q N 0.524 120.299 119.800 -0.041 0.000 2.319 135 Q HA 0.294 4.633 4.340 -0.002 0.000 0.202 135 Q C -0.191 175.792 176.000 -0.029 0.000 0.896 135 Q CA -0.054 55.729 55.803 -0.033 0.000 0.942 135 Q CB 0.011 28.727 28.738 -0.037 0.000 1.083 135 Q HN 0.566 nan 8.270 nan 0.000 0.510 136 N N 0.888 119.569 118.700 -0.033 0.000 2.623 136 N HA 0.073 4.812 4.740 -0.002 0.000 0.256 136 N C -1.221 174.276 175.510 -0.022 0.000 1.045 136 N CA -0.169 52.868 53.050 -0.023 0.000 0.863 136 N CB 0.437 38.911 38.487 -0.022 0.000 1.182 136 N HN -0.021 nan 8.380 nan 0.000 0.523 137 Q N 2.118 121.909 119.800 -0.015 0.000 2.453 137 Q HA -0.190 4.148 4.340 -0.002 0.000 0.294 137 Q C 0.753 176.739 176.000 -0.023 0.000 1.295 137 Q CA 0.869 56.663 55.803 -0.015 0.000 0.853 137 Q CB -1.776 26.955 28.738 -0.011 0.000 1.193 137 Q HN 0.981 nan 8.270 nan 0.000 0.461 138 G N -1.318 107.468 108.800 -0.023 0.000 2.233 138 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.270 138 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.270 138 G C 0.818 175.701 174.900 -0.029 0.000 1.011 138 G CA 0.829 45.915 45.100 -0.023 0.000 0.762 138 G HN 1.706 nan 8.290 nan 0.000 0.511 139 G N -1.092 107.683 108.800 -0.042 0.000 2.179 139 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.257 139 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.257 139 G C 0.818 175.686 174.900 -0.052 0.000 1.010 139 G CA 1.350 46.417 45.100 -0.056 0.000 0.736 139 G HN 1.113 nan 8.290 nan 0.000 0.513 140 K N -0.110 120.254 120.400 -0.061 0.000 2.404 140 K HA 0.209 4.528 4.320 -0.002 0.000 0.194 140 K C 2.081 178.582 176.600 -0.164 0.000 1.023 140 K CA 1.015 57.253 56.287 -0.082 0.000 1.094 140 K CB 0.293 32.756 32.500 -0.062 0.000 0.841 140 K HN 0.575 nan 8.250 nan 0.000 0.523 141 T N -1.657 112.782 114.554 -0.193 0.000 2.947 141 T HA 0.304 4.652 4.350 -0.002 0.000 0.180 141 T C 0.138 174.431 174.700 -0.678 0.000 0.750 141 T CA -0.200 61.661 62.100 -0.399 0.000 1.687 141 T CB -0.052 68.751 68.868 -0.108 0.000 2.488 141 T HN -0.107 nan 8.240 nan 0.000 0.417 142 F N -0.974 119.009 119.950 0.055 0.000 2.679 142 F HA 0.643 5.168 4.527 -0.004 0.000 0.341 142 F C 1.045 176.839 175.800 -0.010 0.000 1.095 142 F CA -1.536 56.517 58.000 0.089 0.000 1.004 142 F CB 0.981 39.987 39.000 0.010 0.000 1.388 142 F HN 0.158 nan 8.300 nan 0.000 0.505 143 I N 0.537 121.208 120.570 0.169 0.000 2.394 143 I HA 0.037 4.206 4.170 -0.002 0.000 0.251 143 I C -0.007 176.096 176.117 -0.024 0.000 1.136 143 I CA 1.314 62.576 61.300 -0.064 0.000 1.425 143 I CB -0.036 37.909 38.000 -0.092 0.000 1.079 143 I HN 0.072 nan 8.210 nan 0.000 0.425 144 V N 0.911 120.836 119.914 0.019 0.000 2.569 144 V HA 0.721 4.839 4.120 -0.002 0.000 0.301 144 V C 0.279 176.399 176.094 0.044 0.000 1.044 144 V CA -0.312 61.991 62.300 0.006 0.000 0.874 144 V CB 0.594 32.398 31.823 -0.032 0.000 1.002 144 V HN 0.594 nan 8.190 nan 0.000 0.424 145 G N 5.018 113.847 108.800 0.048 0.000 2.645 145 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.239 145 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.239 145 G C -0.222 174.759 174.900 0.134 0.000 1.331 145 G CA 0.349 45.487 45.100 0.064 0.000 0.890 145 G HN 1.204 nan 8.290 nan 0.000 0.572 146 D N -0.384 120.100 120.400 0.140 0.000 2.696 146 D HA 0.331 4.969 4.640 -0.002 0.000 0.269 146 D C 0.679 177.151 176.300 0.287 0.000 1.319 146 D CA 0.543 54.693 54.000 0.249 0.000 0.826 146 D CB 0.131 41.015 40.800 0.141 0.000 1.086 146 D HN 0.944 nan 8.370 nan 0.000 0.481 147 Q N -0.192 119.666 119.800 0.096 0.000 2.331 147 Q HA 0.380 4.718 4.340 -0.002 0.000 0.272 147 Q C -0.782 174.814 176.000 -0.673 0.000 1.062 147 Q CA -1.097 54.574 55.803 -0.221 0.000 0.806 147 Q CB 2.029 30.699 28.738 -0.114 0.000 1.312 147 Q HN 0.174 nan 8.270 nan 0.000 0.431 148 I N 2.727 122.516 120.570 -1.301 0.000 2.872 148 I HA 0.001 4.170 4.170 -0.002 0.000 0.291 148 I C -0.205 175.615 176.117 -0.494 0.000 1.216 148 I CA 0.823 61.410 61.300 -1.188 0.000 1.424 148 I CB 0.658 38.030 38.000 -1.047 0.000 1.351 148 I HN 0.939 nan 8.210 nan 0.000 0.592 149 S N 5.177 120.643 115.700 -0.390 0.000 2.704 149 S HA 0.367 4.836 4.470 -0.002 0.000 0.296 149 S C 0.531 175.023 174.600 -0.179 0.000 1.138 149 S CA -0.594 57.459 58.200 -0.246 0.000 0.875 149 S CB 1.064 64.066 63.200 -0.329 0.000 1.151 149 S HN 0.641 nan 8.310 nan 0.000 0.500 150 F N -0.038 119.854 119.950 -0.096 0.000 2.333 150 F HA 0.224 4.748 4.527 -0.005 0.000 0.300 150 F C 2.097 177.869 175.800 -0.048 0.000 1.083 150 F CA 0.693 58.675 58.000 -0.030 0.000 1.395 150 F CB -0.981 37.901 39.000 -0.197 0.000 1.056 150 F HN 0.628 nan 8.300 nan 0.000 0.529 151 A N 0.490 122.888 122.820 -0.703 0.000 2.014 151 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 151 A C 1.994 179.458 177.584 -0.200 0.000 1.163 151 A CA 1.489 53.252 52.037 -0.456 0.000 0.652 151 A CB -0.814 17.842 19.000 -0.574 0.000 0.808 151 A HN 0.438 nan 8.150 nan 0.000 0.449 152 D N -0.961 119.310 120.400 -0.215 0.000 2.097 152 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 152 D C 1.645 177.844 176.300 -0.169 0.000 0.984 152 D CA 1.438 55.352 54.000 -0.144 0.000 0.826 152 D CB -0.283 40.354 40.800 -0.271 0.000 0.973 152 D HN 0.577 nan 8.370 nan 0.000 0.460 153 Y N 1.229 121.494 120.300 -0.059 0.000 2.145 153 Y HA -0.158 4.391 4.550 -0.003 0.000 0.286 153 Y C 2.315 178.183 175.900 -0.054 0.000 1.145 153 Y CA 0.919 58.979 58.100 -0.067 0.000 1.148 153 Y CB -0.798 37.607 38.460 -0.092 0.000 0.981 153 Y HN -0.055 nan 8.280 nan 0.000 0.507 154 N N 0.493 119.253 118.700 0.100 0.000 2.104 154 N HA -0.165 4.573 4.740 -0.002 0.000 0.190 154 N C 1.767 177.256 175.510 -0.036 0.000 1.024 154 N CA 1.126 54.196 53.050 0.033 0.000 0.853 154 N CB -0.453 38.061 38.487 0.046 0.000 1.008 154 N HN 0.331 nan 8.380 nan 0.000 0.424 155 L N 0.012 121.186 121.223 -0.081 0.000 2.109 155 L HA 0.063 4.402 4.340 -0.002 0.000 0.207 155 L C 1.985 178.807 176.870 -0.080 0.000 1.086 155 L CA 1.096 55.829 54.840 -0.177 0.000 0.760 155 L CB -0.854 41.068 42.059 -0.229 0.000 0.910 155 L HN 0.192 nan 8.230 nan 0.000 0.437 156 L N 0.115 121.334 121.223 -0.008 0.000 2.012 156 L HA -0.249 4.089 4.340 -0.002 0.000 0.210 156 L C 2.171 179.045 176.870 0.007 0.000 1.073 156 L CA 2.429 57.260 54.840 -0.015 0.000 0.748 156 L CB -1.102 40.919 42.059 -0.063 0.000 0.891 156 L HN 0.559 nan 8.230 nan 0.000 0.431 157 D N -1.188 119.227 120.400 0.026 0.000 2.117 157 D HA -0.246 4.393 4.640 -0.002 0.000 0.197 157 D C 2.197 178.504 176.300 0.013 0.000 0.987 157 D CA 1.408 55.438 54.000 0.050 0.000 0.829 157 D CB -0.188 40.651 40.800 0.065 0.000 0.961 157 D HN 0.298 nan 8.370 nan 0.000 0.460 158 L N 0.084 121.289 121.223 -0.031 0.000 2.013 158 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 158 L C 2.153 179.047 176.870 0.040 0.000 1.073 158 L CA 1.605 56.424 54.840 -0.036 0.000 0.753 158 L CB -0.447 41.521 42.059 -0.152 0.000 0.890 158 L HN 0.214 nan 8.230 nan 0.000 0.432 159 L N -1.620 119.587 121.223 -0.027 0.000 2.072 159 L HA -0.201 4.138 4.340 -0.002 0.000 0.205 159 L C 2.462 179.386 176.870 0.089 0.000 1.079 159 L CA 1.050 55.901 54.840 0.019 0.000 0.752 159 L CB -0.613 41.449 42.059 0.005 0.000 0.906 159 L HN 0.262 nan 8.230 nan 0.000 0.436 160 L N 0.348 121.614 121.223 0.072 0.000 2.042 160 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 160 L C 2.605 179.525 176.870 0.084 0.000 1.076 160 L CA 1.610 56.505 54.840 0.091 0.000 0.749 160 L CB -0.666 41.463 42.059 0.117 0.000 0.893 160 L HN 0.377 nan 8.230 nan 0.000 0.432 161 I N -3.142 117.446 120.570 0.030 0.000 2.439 161 I HA -0.227 3.941 4.170 -0.002 0.000 0.251 161 I C 2.235 178.310 176.117 -0.071 0.000 1.139 161 I CA 1.450 62.707 61.300 -0.072 0.000 1.438 161 I CB -0.671 37.138 38.000 -0.319 0.000 1.085 161 I HN 0.196 nan 8.210 nan 0.000 0.427 162 H N 1.319 120.374 119.070 -0.024 0.000 2.423 162 H HA -0.001 4.554 4.556 -0.002 0.000 0.297 162 H C 2.167 177.562 175.328 0.112 0.000 1.075 162 H CA 1.390 57.495 56.048 0.094 0.000 1.342 162 H CB -0.018 29.803 29.762 0.099 0.000 1.395 162 H HN 0.336 nan 8.280 nan 0.000 0.530 163 E N 0.250 120.563 120.200 0.188 0.000 2.153 163 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 163 E C 2.220 178.889 176.600 0.115 0.000 0.988 163 E CA 0.564 57.049 56.400 0.143 0.000 0.811 163 E CB 0.008 29.777 29.700 0.116 0.000 0.746 163 E HN 0.289 nan 8.360 nan 0.000 0.466 164 V N 0.978 120.952 119.914 0.101 0.000 2.488 164 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 164 V C 2.385 178.539 176.094 0.099 0.000 1.046 164 V CA 1.044 63.395 62.300 0.085 0.000 1.053 164 V CB -0.295 31.568 31.823 0.066 0.000 0.679 164 V HN 0.175 nan 8.190 nan 0.000 0.458 165 L N 0.430 121.724 121.223 0.119 0.000 2.109 165 L HA 0.229 4.568 4.340 -0.002 0.000 0.207 165 L C 1.155 178.105 176.870 0.132 0.000 1.086 165 L CA 1.954 56.874 54.840 0.134 0.000 0.760 165 L CB -0.184 41.959 42.059 0.141 0.000 0.910 165 L HN 0.213 nan 8.230 nan 0.000 0.437 166 A N -0.476 122.435 122.820 0.152 0.000 3.156 166 A HA 0.564 4.883 4.320 -0.002 0.000 0.311 166 A C -2.612 175.050 177.584 0.130 0.000 1.129 166 A CA -0.988 51.135 52.037 0.143 0.000 0.809 166 A CB -0.247 18.863 19.000 0.182 0.000 1.257 166 A HN 0.049 nan 8.150 nan 0.000 0.491 167 P HA 0.244 nan 4.420 nan 0.000 0.261 167 P C 1.231 178.581 177.300 0.082 0.000 1.173 167 P CA 2.419 65.572 63.100 0.087 0.000 0.760 167 P CB 0.698 32.439 31.700 0.067 0.000 0.783 168 G N 2.436 111.286 108.800 0.084 0.000 2.176 168 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.253 168 G HA3 -0.358 3.600 3.960 -0.002 0.000 0.253 168 G C 1.079 176.035 174.900 0.093 0.000 0.979 168 G CA 0.158 45.302 45.100 0.073 0.000 0.641 168 G HN 0.697 nan 8.290 nan 0.000 0.530 169 C N -1.161 118.219 119.300 0.134 0.000 2.430 169 C HA 0.411 4.869 4.460 -0.002 0.000 0.288 169 C C 2.223 177.368 174.990 0.258 0.000 1.448 169 C CA 1.038 60.165 59.018 0.181 0.000 1.784 169 C CB -0.903 26.964 27.740 0.212 0.000 1.776 169 C HN 0.281 nan 8.230 nan 0.000 0.547 170 L N 0.884 122.239 121.223 0.219 0.000 2.585 170 L HA 0.209 4.548 4.340 -0.002 0.000 0.226 170 L C 1.758 178.728 176.870 0.168 0.000 1.113 170 L CA 1.175 56.185 54.840 0.283 0.000 0.876 170 L CB -0.654 41.521 42.059 0.194 0.000 1.072 170 L HN 0.181 nan 8.230 nan 0.000 0.468 171 D N 0.143 120.580 120.400 0.063 0.000 2.219 171 D HA -0.070 4.569 4.640 -0.002 0.000 0.205 171 D C 2.047 178.275 176.300 -0.119 0.000 0.970 171 D CA 1.235 55.229 54.000 -0.011 0.000 0.851 171 D CB 0.214 41.006 40.800 -0.013 0.000 0.943 171 D HN 0.280 nan 8.370 nan 0.000 0.488 172 A N -0.402 122.231 122.820 -0.311 0.000 2.238 172 A HA 0.076 4.394 4.320 -0.002 0.000 0.208 172 A C 0.031 177.140 177.584 -0.792 0.000 1.177 172 A CA 0.043 51.722 52.037 -0.596 0.000 0.804 172 A CB -0.245 18.255 19.000 -0.834 0.000 0.823 172 A HN 0.037 nan 8.150 nan 0.000 0.482 173 F N -0.292 119.666 119.950 0.013 0.000 2.443 173 F HA 0.363 4.889 4.527 -0.001 0.000 0.369 173 F C -1.919 173.889 175.800 0.014 0.000 1.090 173 F CA -2.579 55.427 58.000 0.011 0.000 1.129 173 F CB 1.562 40.572 39.000 0.017 0.000 1.367 173 F HN -0.024 nan 8.300 nan 0.000 0.465 174 P HA -0.066 nan 4.420 nan 0.000 0.222 174 P C 1.538 178.891 177.300 0.088 0.000 1.153 174 P CA 1.165 64.313 63.100 0.080 0.000 0.798 174 P CB 0.565 32.288 31.700 0.039 0.000 0.796 175 L N -1.496 119.783 121.223 0.093 0.000 2.072 175 L HA -0.096 4.242 4.340 -0.002 0.000 0.205 175 L C 2.453 179.375 176.870 0.086 0.000 1.079 175 L CA 0.796 55.671 54.840 0.058 0.000 0.752 175 L CB -1.269 40.797 42.059 0.011 0.000 0.906 175 L HN -0.073 nan 8.230 nan 0.000 0.436 176 L N 0.092 121.377 121.223 0.103 0.000 2.012 176 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 176 L C 2.756 179.735 176.870 0.182 0.000 1.073 176 L CA 1.736 56.651 54.840 0.126 0.000 0.748 176 L CB -0.979 41.139 42.059 0.099 0.000 0.891 176 L HN 0.162 nan 8.230 nan 0.000 0.431 177 S N -0.602 115.192 115.700 0.156 0.000 2.368 177 S HA -0.151 4.318 4.470 -0.002 0.000 0.225 177 S C 2.071 176.727 174.600 0.093 0.000 1.030 177 S CA 1.070 59.341 58.200 0.119 0.000 0.999 177 S CB -0.426 62.830 63.200 0.095 0.000 0.844 177 S HN 0.538 nan 8.310 nan 0.000 0.459 178 A N 0.438 123.313 122.820 0.091 0.000 1.968 178 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 178 A C 1.934 179.559 177.584 0.068 0.000 1.169 178 A CA 1.178 53.251 52.037 0.059 0.000 0.638 178 A CB -0.811 18.215 19.000 0.042 0.000 0.812 178 A HN 0.577 nan 8.150 nan 0.000 0.446 179 Y N 0.612 120.889 120.300 -0.038 0.000 2.181 179 Y HA -0.167 4.381 4.550 -0.002 0.000 0.288 179 Y C 2.218 178.088 175.900 -0.049 0.000 1.146 179 Y CA 1.938 59.999 58.100 -0.066 0.000 1.164 179 Y CB -0.376 38.046 38.460 -0.062 0.000 0.982 179 Y HN 0.050 nan 8.280 nan 0.000 0.515 180 V N 0.388 120.297 119.914 -0.008 0.000 2.343 180 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 180 V C 2.629 178.660 176.094 -0.105 0.000 1.051 180 V CA 2.021 64.259 62.300 -0.103 0.000 1.036 180 V CB -1.569 30.264 31.823 0.016 0.000 0.654 180 V HN 0.648 nan 8.190 nan 0.000 0.451 181 G N -0.751 108.022 108.800 -0.046 0.000 2.418 181 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 181 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 181 G C 1.735 176.594 174.900 -0.067 0.000 1.158 181 G CA 0.953 46.029 45.100 -0.039 0.000 0.771 181 G HN 0.415 nan 8.290 nan 0.000 0.545 182 R N -0.847 119.595 120.500 -0.097 0.000 2.070 182 R HA 0.016 4.355 4.340 -0.002 0.000 0.233 182 R C 2.503 178.722 176.300 -0.135 0.000 1.137 182 R CA 1.071 57.101 56.100 -0.116 0.000 0.945 182 R CB -0.336 29.875 30.300 -0.149 0.000 0.845 182 R HN 0.302 nan 8.270 nan 0.000 0.430 183 L N 0.054 121.141 121.223 -0.227 0.000 2.072 183 L HA -0.054 4.285 4.340 -0.002 0.000 0.205 183 L C 2.213 179.022 176.870 -0.102 0.000 1.079 183 L CA 1.606 56.329 54.840 -0.194 0.000 0.752 183 L CB -0.550 41.289 42.059 -0.366 0.000 0.906 183 L HN 0.081 nan 8.230 nan 0.000 0.436 184 S N -0.541 115.096 115.700 -0.105 0.000 2.465 184 S HA -0.131 4.337 4.470 -0.002 0.000 0.241 184 S C 1.885 176.469 174.600 -0.027 0.000 1.000 184 S CA 0.980 59.148 58.200 -0.054 0.000 0.964 184 S CB -0.312 62.859 63.200 -0.048 0.000 0.763 184 S HN 0.485 nan 8.310 nan 0.000 0.512 185 A N 0.852 123.654 122.820 -0.028 0.000 2.238 185 A HA 0.240 4.558 4.320 -0.002 0.000 0.210 185 A C 0.827 178.413 177.584 0.004 0.000 1.179 185 A CA -0.270 51.761 52.037 -0.011 0.000 0.827 185 A CB 0.028 19.018 19.000 -0.016 0.000 0.856 185 A HN 0.314 nan 8.150 nan 0.000 0.488 186 R N 0.765 121.270 120.500 0.009 0.000 2.502 186 R HA 0.123 4.462 4.340 -0.002 0.000 0.292 186 R C -1.787 174.538 176.300 0.043 0.000 0.998 186 R CA -1.066 55.054 56.100 0.035 0.000 1.056 186 R CB 0.203 30.538 30.300 0.057 0.000 0.939 186 R HN 0.154 nan 8.270 nan 0.000 0.411 187 P HA -0.264 nan 4.420 nan 0.000 0.214 187 P C 0.415 177.749 177.300 0.057 0.000 1.169 187 P CA 1.576 64.702 63.100 0.043 0.000 0.908 187 P CB 0.207 31.930 31.700 0.039 0.000 0.791 188 K N -1.258 119.181 120.400 0.064 0.000 2.097 188 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 188 K C 2.006 178.671 176.600 0.108 0.000 1.049 188 K CA 1.032 57.367 56.287 0.080 0.000 0.933 188 K CB -0.831 31.709 32.500 0.066 0.000 0.717 188 K HN 0.068 nan 8.250 nan 0.000 0.442 189 L N 1.840 123.120 121.223 0.095 0.000 2.072 189 L HA -0.092 4.247 4.340 -0.002 0.000 0.205 189 L C 2.142 179.078 176.870 0.110 0.000 1.079 189 L CA 1.754 56.663 54.840 0.116 0.000 0.752 189 L CB -0.416 41.704 42.059 0.101 0.000 0.906 189 L HN -0.023 nan 8.230 nan 0.000 0.436 190 K N 0.004 120.442 120.400 0.063 0.000 2.020 190 K HA -0.206 4.113 4.320 -0.002 0.000 0.212 190 K C 1.972 178.596 176.600 0.040 0.000 1.050 190 K CA 1.771 58.078 56.287 0.033 0.000 0.929 190 K CB -0.441 32.075 32.500 0.027 0.000 0.714 190 K HN 0.465 nan 8.250 nan 0.000 0.443 191 A N 0.583 123.443 122.820 0.068 0.000 1.940 191 A HA -0.192 4.126 4.320 -0.002 0.000 0.219 191 A C 2.080 179.723 177.584 0.098 0.000 1.176 191 A CA 1.580 53.661 52.037 0.073 0.000 0.631 191 A CB -0.765 18.285 19.000 0.084 0.000 0.814 191 A HN 0.490 nan 8.150 nan 0.000 0.446 192 F N 0.481 120.428 119.950 -0.004 0.000 2.113 192 F HA -0.059 4.467 4.527 -0.001 0.000 0.297 192 F C 1.790 177.550 175.800 -0.066 0.000 1.103 192 F CA 1.586 59.588 58.000 0.004 0.000 1.248 192 F CB -0.285 38.730 39.000 0.025 0.000 0.999 192 F HN 0.119 nan 8.300 nan 0.000 0.475 193 L N -0.008 121.085 121.223 -0.218 0.000 2.275 193 L HA -0.119 4.220 4.340 -0.002 0.000 0.215 193 L C 2.502 179.250 176.870 -0.204 0.000 1.119 193 L CA 0.947 55.472 54.840 -0.525 0.000 0.790 193 L CB -0.934 40.893 42.059 -0.388 0.000 0.919 193 L HN 0.285 nan 8.230 nan 0.000 0.443 194 A N -0.613 122.151 122.820 -0.092 0.000 2.178 194 A HA 0.042 4.360 4.320 -0.002 0.000 0.211 194 A C 1.408 178.980 177.584 -0.021 0.000 1.157 194 A CA 0.402 52.426 52.037 -0.020 0.000 0.780 194 A CB -0.233 18.765 19.000 -0.003 0.000 0.828 194 A HN 0.405 nan 8.150 nan 0.000 0.476 195 S N -0.069 115.588 115.700 -0.070 0.000 2.579 195 S HA 0.254 4.723 4.470 -0.002 0.000 0.275 195 S C -1.608 172.967 174.600 -0.043 0.000 1.345 195 S CA -0.604 57.562 58.200 -0.057 0.000 1.031 195 S CB 0.683 63.839 63.200 -0.074 0.000 0.892 195 S HN 0.082 nan 8.310 nan 0.000 0.529 196 P HA -0.134 nan 4.420 nan 0.000 0.217 196 P C 1.382 178.671 177.300 -0.019 0.000 1.150 196 P CA 1.504 64.595 63.100 -0.015 0.000 0.832 196 P CB -0.153 31.542 31.700 -0.008 0.000 0.787 197 E N -1.726 118.463 120.200 -0.018 0.000 2.409 197 E HA -0.221 4.128 4.350 -0.002 0.000 0.198 197 E C 1.581 178.187 176.600 0.010 0.000 1.024 197 E CA 0.706 57.115 56.400 0.016 0.000 0.861 197 E CB -0.669 29.070 29.700 0.065 0.000 0.788 197 E HN 0.288 nan 8.360 nan 0.000 0.521 198 Y N 0.798 120.948 120.300 -0.252 0.000 2.265 198 Y HA 0.052 4.601 4.550 -0.002 0.000 0.290 198 Y C 2.185 178.011 175.900 -0.122 0.000 1.137 198 Y CA 0.826 58.764 58.100 -0.271 0.000 1.147 198 Y CB -0.244 37.880 38.460 -0.561 0.000 1.104 198 Y HN -0.121 nan 8.280 nan 0.000 0.514 199 V N 1.615 121.502 119.914 -0.045 0.000 2.392 199 V HA -0.292 3.827 4.120 -0.002 0.000 0.249 199 V C 1.203 177.225 176.094 -0.120 0.000 1.059 199 V CA 2.247 64.496 62.300 -0.085 0.000 1.051 199 V CB -0.654 31.187 31.823 0.029 0.000 0.658 199 V HN 0.457 nan 8.190 nan 0.000 0.455 200 N N -0.047 118.606 118.700 -0.078 0.000 2.314 200 N HA 0.145 4.883 4.740 -0.002 0.000 0.200 200 N C -0.102 175.371 175.510 -0.061 0.000 1.135 200 N CA 0.054 53.069 53.050 -0.057 0.000 0.835 200 N CB 0.343 38.813 38.487 -0.028 0.000 0.989 200 N HN 0.289 nan 8.380 nan 0.000 0.478 201 L N 1.739 122.903 121.223 -0.099 0.000 2.295 201 L HA 0.508 4.846 4.340 -0.002 0.000 0.285 201 L C -2.361 174.452 176.870 -0.095 0.000 1.035 201 L CA -2.260 52.539 54.840 -0.067 0.000 0.806 201 L CB 1.095 43.133 42.059 -0.034 0.000 1.214 201 L HN -0.127 nan 8.230 nan 0.000 0.426 202 P HA 0.246 nan 4.420 nan 0.000 0.275 202 P C 1.017 178.296 177.300 -0.034 0.000 1.227 202 P CA -0.107 62.961 63.100 -0.054 0.000 0.781 202 P CB 0.809 32.487 31.700 -0.037 0.000 0.906 203 I N 0.398 120.940 120.570 -0.045 0.000 2.127 203 I HA -0.190 3.979 4.170 -0.002 0.000 0.241 203 I C 1.155 177.316 176.117 0.072 0.000 1.075 203 I CA 1.635 62.939 61.300 0.007 0.000 1.334 203 I CB -0.218 37.795 38.000 0.021 0.000 1.040 203 I HN 0.415 nan 8.210 nan 0.000 0.405 204 N N -0.312 118.402 118.700 0.022 0.000 2.619 204 N HA 0.262 5.001 4.740 -0.002 0.000 0.294 204 N C 0.626 176.145 175.510 0.015 0.000 1.279 204 N CA 0.047 53.116 53.050 0.033 0.000 0.867 204 N CB 1.129 39.502 38.487 -0.191 0.000 1.329 204 N HN 0.040 nan 8.380 nan 0.000 0.557 205 G N -0.230 108.638 108.800 0.113 0.000 2.662 205 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.212 205 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.212 205 G C 0.762 175.666 174.900 0.007 0.000 1.141 205 G CA 0.092 45.233 45.100 0.069 0.000 0.797 205 G HN 0.628 nan 8.290 nan 0.000 0.531 206 N N 0.102 118.771 118.700 -0.052 0.000 2.268 206 N HA 0.207 4.946 4.740 -0.002 0.000 0.204 206 N C 1.384 176.788 175.510 -0.177 0.000 1.124 206 N CA 0.153 53.142 53.050 -0.102 0.000 0.838 206 N CB -0.104 38.318 38.487 -0.110 0.000 0.994 206 N HN 0.309 nan 8.380 nan 0.000 0.489 207 G N 0.022 108.718 108.800 -0.174 0.000 2.153 207 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.252 207 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.252 207 G C -0.416 174.324 174.900 -0.266 0.000 0.994 207 G CA 0.496 45.489 45.100 -0.179 0.000 0.698 207 G HN 0.538 nan 8.290 nan 0.000 0.521 208 K N 0.008 120.182 120.400 -0.378 0.000 2.203 208 K HA 0.703 5.021 4.320 -0.002 0.000 0.251 208 K C 0.291 176.654 176.600 -0.396 0.000 0.944 208 K CA -0.574 55.378 56.287 -0.558 0.000 0.829 208 K CB 1.770 33.699 32.500 -0.952 0.000 1.125 208 K HN 0.610 nan 8.250 nan 0.000 0.430 209 Q N 0.000 119.621 119.800 -0.299 0.000 2.315 209 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 209 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 209 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481