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 2wgk_1_B DATA FIRST_RESID 2 DATA SEQUENCE AMETGLIFHP YMRPGRSARQ TFDWGIKSAV QADSVGIDSM MISEHASQIW DATA SEQUENCE ENIPNPELLI AAAALQTKNI KFAPMAHLLP HQHPAKLATM IGWLSQILEG DATA SEQUENCE RYFLGIGAGA YPQASYMHGI RNAGQXXXXX XXXXTKNLND MVRESLFIME DATA SEQUENCE KIWKREPFFH EGKYWDAGYP EELEGEEGDE QHKLADFSPW GGKAPEIAVT DATA SEQUENCE GFSYNSPSMR LAGERNFKPV SIFSGLDALK RHWEVYSEAA IEAGHTPDRS DATA SEQUENCE RHAVSHTVFC ADTDKEAKRL VMEGPIGYCF ERYLIPIWRR FGMMDGYAKD DATA SEQUENCE AGIDPVDADL EFLVDNVFLV GSPDTVTEKI NALFEATGGW GTLQVEAHDY DATA SEQUENCE YDDPAPWFQS LELISKEVAP KILLPKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.562 177.584 -0.037 0.000 1.274 2 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 2 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 3 M N 2.802 122.370 119.600 -0.053 0.000 2.252 3 M HA 0.158 4.635 4.480 -0.004 0.000 0.348 3 M C 0.090 176.397 176.300 0.012 0.000 1.334 3 M CA 0.474 55.775 55.300 0.001 0.000 1.071 3 M CB 0.323 32.897 32.600 -0.043 0.000 1.763 3 M HN 0.691 nan 8.290 nan 0.000 0.452 4 E N 3.264 123.492 120.200 0.046 0.000 2.349 4 E HA 0.280 4.627 4.350 -0.004 0.000 0.262 4 E C -0.545 176.083 176.600 0.048 0.000 1.088 4 E CA -0.087 56.326 56.400 0.022 0.000 0.899 4 E CB 1.055 30.757 29.700 0.003 0.000 1.044 4 E HN 0.563 nan 8.360 nan 0.000 0.420 5 T N 0.493 115.050 114.554 0.005 0.000 2.867 5 T HA 0.634 4.982 4.350 -0.004 0.000 0.282 5 T C 0.042 174.736 174.700 -0.011 0.000 1.000 5 T CA -0.674 61.429 62.100 0.004 0.000 1.042 5 T CB 1.527 70.372 68.868 -0.038 0.000 0.973 5 T HN 0.521 nan 8.240 nan 0.000 0.465 6 G N 1.130 109.935 108.800 0.008 0.000 2.680 6 G HA2 0.686 4.644 3.960 -0.004 0.000 0.290 6 G HA3 0.686 4.644 3.960 -0.004 0.000 0.290 6 G C -1.990 172.919 174.900 0.016 0.000 1.355 6 G CA -0.583 44.517 45.100 0.000 0.000 0.903 6 G HN 0.607 nan 8.290 nan 0.000 0.474 7 L N 0.406 121.635 121.223 0.008 0.000 2.346 7 L HA 0.764 5.102 4.340 -0.004 0.000 0.276 7 L C -0.713 176.189 176.870 0.055 0.000 1.006 7 L CA -1.065 53.812 54.840 0.062 0.000 0.817 7 L CB 1.719 43.803 42.059 0.042 0.000 1.272 7 L HN 0.512 nan 8.230 nan 0.000 0.421 8 I N 3.846 124.465 120.570 0.081 0.000 2.436 8 I HA 0.409 4.577 4.170 -0.004 0.000 0.289 8 I C -1.736 174.343 176.117 -0.064 0.000 1.010 8 I CA -0.566 60.719 61.300 -0.026 0.000 1.098 8 I CB 1.291 39.242 38.000 -0.081 0.000 1.266 8 I HN 0.613 nan 8.210 nan 0.000 0.434 9 F N 7.729 127.504 119.950 -0.293 0.000 2.366 9 F HA 0.439 4.964 4.527 -0.004 0.000 0.366 9 F C 0.825 176.430 175.800 -0.324 0.000 1.096 9 F CA -0.296 57.562 58.000 -0.237 0.000 1.060 9 F CB 0.447 39.363 39.000 -0.140 0.000 1.282 9 F HN 0.533 nan 8.300 nan 0.000 0.450 10 H N 4.337 123.148 119.070 -0.431 0.000 2.448 10 H HA 0.115 4.669 4.556 -0.004 0.000 0.292 10 H C -1.314 173.758 175.328 -0.427 0.000 1.035 10 H CA 0.885 56.660 56.048 -0.455 0.000 1.349 10 H CB -0.712 28.531 29.762 -0.866 0.000 1.425 10 H HN 0.407 nan 8.280 nan 0.000 0.539 11 P HA 0.059 nan 4.420 nan 0.000 0.274 11 P C -0.761 176.275 177.300 -0.440 0.000 1.352 11 P CA -0.086 62.490 63.100 -0.874 0.000 0.947 11 P CB -0.274 30.606 31.700 -1.366 0.000 1.437 12 Y N -2.161 118.091 120.300 -0.080 0.000 3.057 12 Y HA -0.225 4.323 4.550 -0.003 0.000 0.192 12 Y C 0.474 176.464 175.900 0.150 0.000 1.448 12 Y CA -0.790 57.386 58.100 0.127 0.000 1.065 12 Y CB -2.194 36.264 38.460 -0.004 0.000 1.369 12 Y HN 0.078 nan 8.280 nan 0.000 0.460 13 M N 1.401 121.040 119.600 0.065 0.000 2.185 13 M HA 0.267 4.745 4.480 -0.004 0.000 0.357 13 M C 0.517 176.544 176.300 -0.455 0.000 1.260 13 M CA 0.022 55.244 55.300 -0.131 0.000 1.124 13 M CB 0.579 33.085 32.600 -0.157 0.000 1.600 13 M HN 0.136 nan 8.290 nan 0.000 0.467 14 R N 4.636 124.841 120.500 -0.492 0.000 2.538 14 R HA 0.116 4.454 4.340 -0.004 0.000 0.282 14 R C -2.266 173.594 176.300 -0.733 0.000 1.009 14 R CA -1.279 54.335 56.100 -0.811 0.000 1.063 14 R CB -0.485 29.583 30.300 -0.387 0.000 0.945 14 R HN 0.420 nan 8.270 nan 0.000 0.414 15 P HA -0.069 nan 4.420 nan 0.000 0.264 15 P C 0.662 177.769 177.300 -0.321 0.000 1.183 15 P CA 0.990 63.751 63.100 -0.565 0.000 0.763 15 P CB 0.679 32.078 31.700 -0.503 0.000 0.807 16 G N 1.841 110.504 108.800 -0.229 0.000 2.284 16 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.216 16 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.216 16 G C 0.351 175.172 174.900 -0.131 0.000 1.009 16 G CA -0.529 44.479 45.100 -0.153 0.000 0.625 16 G HN 0.523 nan 8.290 nan 0.000 0.501 17 R N 2.075 122.477 120.500 -0.163 0.000 2.570 17 R HA 0.515 4.853 4.340 -0.004 0.000 0.277 17 R C 1.276 177.523 176.300 -0.088 0.000 1.039 17 R CA 0.858 56.886 56.100 -0.120 0.000 1.065 17 R CB 0.703 30.910 30.300 -0.155 0.000 0.964 17 R HN 0.631 nan 8.270 nan 0.000 0.428 18 S N 1.693 117.364 115.700 -0.049 0.000 2.655 18 S HA 0.367 4.834 4.470 -0.004 0.000 0.265 18 S C 1.238 175.826 174.600 -0.020 0.000 1.240 18 S CA -0.310 57.872 58.200 -0.031 0.000 0.986 18 S CB 1.502 64.698 63.200 -0.008 0.000 0.985 18 S HN 0.611 nan 8.310 nan 0.000 0.562 19 A N 0.925 123.739 122.820 -0.010 0.000 1.902 19 A HA -0.090 4.228 4.320 -0.004 0.000 0.217 19 A C 2.304 179.915 177.584 0.046 0.000 1.181 19 A CA 1.632 53.675 52.037 0.011 0.000 0.623 19 A CB -0.932 18.056 19.000 -0.020 0.000 0.818 19 A HN 0.926 nan 8.150 nan 0.000 0.443 20 R N -0.521 119.997 120.500 0.031 0.000 2.083 20 R HA -0.201 4.136 4.340 -0.004 0.000 0.237 20 R C 2.419 178.783 176.300 0.107 0.000 1.137 20 R CA 1.999 58.144 56.100 0.076 0.000 0.951 20 R CB -0.318 30.018 30.300 0.061 0.000 0.851 20 R HN 0.707 nan 8.270 nan 0.000 0.434 21 Q N -0.913 118.911 119.800 0.039 0.000 2.050 21 Q HA -0.132 4.206 4.340 -0.004 0.000 0.202 21 Q C 2.053 177.893 176.000 -0.267 0.000 0.980 21 Q CA 2.186 57.924 55.803 -0.109 0.000 0.840 21 Q CB -0.030 28.664 28.738 -0.073 0.000 0.898 21 Q HN 0.383 nan 8.270 nan 0.000 0.424 22 T N 0.684 115.198 114.554 -0.067 0.000 2.684 22 T HA -0.180 4.168 4.350 -0.004 0.000 0.267 22 T C 1.363 176.194 174.700 0.218 0.000 1.036 22 T CA 1.241 63.383 62.100 0.070 0.000 1.148 22 T CB -0.368 68.555 68.868 0.091 0.000 0.863 22 T HN 0.208 nan 8.240 nan 0.000 0.436 23 F N 1.800 121.776 119.950 0.044 0.000 2.146 23 F HA -0.020 4.505 4.527 -0.003 0.000 0.298 23 F C 2.152 177.981 175.800 0.049 0.000 1.096 23 F CA 1.159 59.189 58.000 0.050 0.000 1.275 23 F CB -0.408 38.609 39.000 0.029 0.000 1.008 23 F HN 0.065 nan 8.300 nan 0.000 0.480 24 D N -0.436 120.086 120.400 0.204 0.000 2.104 24 D HA -0.299 4.339 4.640 -0.004 0.000 0.194 24 D C 2.297 178.722 176.300 0.209 0.000 0.994 24 D CA 1.696 55.807 54.000 0.185 0.000 0.830 24 D CB -0.718 40.248 40.800 0.278 0.000 0.959 24 D HN 0.533 nan 8.370 nan 0.000 0.452 25 W N 1.153 122.393 121.300 -0.101 0.000 2.338 25 W HA -0.165 4.493 4.660 -0.004 0.000 0.304 25 W C 1.936 178.504 176.519 0.083 0.000 1.212 25 W CA 1.322 58.692 57.345 0.042 0.000 1.264 25 W CB -0.388 28.999 29.460 -0.122 0.000 1.142 25 W HN 0.094 nan 8.180 nan 0.000 0.512 26 G N 1.140 109.855 108.800 -0.142 0.000 2.446 26 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.217 26 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.217 26 G C 1.461 175.988 174.900 -0.622 0.000 1.168 26 G CA 1.432 46.077 45.100 -0.758 0.000 0.771 26 G HN 0.315 nan 8.290 nan 0.000 0.551 27 I N 0.231 120.555 120.570 -0.411 0.000 2.202 27 I HA -0.115 4.053 4.170 -0.004 0.000 0.242 27 I C 2.812 178.822 176.117 -0.178 0.000 1.091 27 I CA 1.149 62.267 61.300 -0.302 0.000 1.368 27 I CB -0.163 37.689 38.000 -0.247 0.000 1.058 27 I HN 0.091 nan 8.210 nan 0.000 0.410 28 K N 0.414 120.777 120.400 -0.062 0.000 2.103 28 K HA -0.148 4.170 4.320 -0.004 0.000 0.207 28 K C 2.308 178.858 176.600 -0.085 0.000 1.048 28 K CA 1.703 58.021 56.287 0.053 0.000 0.930 28 K CB -0.156 32.556 32.500 0.354 0.000 0.716 28 K HN 0.194 nan 8.250 nan 0.000 0.444 29 S N 0.719 116.224 115.700 -0.325 0.000 2.355 29 S HA -0.144 4.324 4.470 -0.004 0.000 0.222 29 S C 2.119 176.531 174.600 -0.314 0.000 1.031 29 S CA 1.195 59.154 58.200 -0.402 0.000 0.993 29 S CB -0.234 62.516 63.200 -0.750 0.000 0.859 29 S HN 0.446 nan 8.310 nan 0.000 0.453 30 A N 1.234 123.863 122.820 -0.317 0.000 1.883 30 A HA -0.083 4.235 4.320 -0.004 0.000 0.217 30 A C 2.351 179.834 177.584 -0.169 0.000 1.186 30 A CA 1.732 53.654 52.037 -0.192 0.000 0.624 30 A CB -1.017 17.972 19.000 -0.017 0.000 0.822 30 A HN 0.343 nan 8.150 nan 0.000 0.444 31 V N 0.130 119.951 119.914 -0.155 0.000 2.343 31 V HA -0.251 3.866 4.120 -0.004 0.000 0.247 31 V C 2.779 178.745 176.094 -0.213 0.000 1.051 31 V CA 2.156 64.370 62.300 -0.142 0.000 1.036 31 V CB -0.680 31.081 31.823 -0.103 0.000 0.654 31 V HN 0.696 nan 8.190 nan 0.000 0.451 32 Q N 0.114 119.724 119.800 -0.316 0.000 2.123 32 Q HA -0.135 4.202 4.340 -0.004 0.000 0.199 32 Q C 2.254 178.035 176.000 -0.364 0.000 0.966 32 Q CA 1.957 57.470 55.803 -0.484 0.000 0.845 32 Q CB -0.202 27.897 28.738 -1.064 0.000 0.907 32 Q HN 0.593 nan 8.270 nan 0.000 0.439 33 A N 0.822 123.467 122.820 -0.293 0.000 1.898 33 A HA -0.202 4.116 4.320 -0.004 0.000 0.216 33 A C 1.835 179.289 177.584 -0.216 0.000 1.181 33 A CA 1.845 53.741 52.037 -0.235 0.000 0.620 33 A CB -0.814 18.061 19.000 -0.208 0.000 0.819 33 A HN 0.531 nan 8.150 nan 0.000 0.442 34 D N 0.088 120.359 120.400 -0.215 0.000 2.123 34 D HA -0.172 4.465 4.640 -0.004 0.000 0.196 34 D C 2.221 178.425 176.300 -0.159 0.000 0.992 34 D CA 2.110 55.998 54.000 -0.186 0.000 0.833 34 D CB -0.063 40.640 40.800 -0.162 0.000 0.954 34 D HN 0.481 nan 8.370 nan 0.000 0.455 35 S N -0.557 115.041 115.700 -0.170 0.000 2.423 35 S HA -0.132 4.336 4.470 -0.004 0.000 0.231 35 S C 1.835 176.348 174.600 -0.144 0.000 1.014 35 S CA 1.065 59.175 58.200 -0.149 0.000 0.965 35 S CB -0.440 62.662 63.200 -0.164 0.000 0.785 35 S HN 0.288 nan 8.310 nan 0.000 0.495 36 V N -2.409 117.406 119.914 -0.165 0.000 3.342 36 V HA 0.728 4.846 4.120 -0.004 0.000 0.322 36 V C 1.257 177.272 176.094 -0.132 0.000 1.370 36 V CA -0.079 62.133 62.300 -0.147 0.000 1.170 36 V CB -0.905 30.818 31.823 -0.167 0.000 1.101 36 V HN 0.736 nan 8.190 nan 0.000 0.442 37 G N 0.954 109.677 108.800 -0.128 0.000 2.143 37 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.248 37 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.248 37 G C 0.023 174.853 174.900 -0.116 0.000 0.991 37 G CA 0.339 45.371 45.100 -0.113 0.000 0.689 37 G HN 0.625 nan 8.290 nan 0.000 0.522 38 I N 0.648 121.136 120.570 -0.136 0.000 2.710 38 I HA 0.089 4.257 4.170 -0.004 0.000 0.286 38 I C 1.618 177.655 176.117 -0.134 0.000 1.181 38 I CA 0.581 61.804 61.300 -0.129 0.000 1.430 38 I CB 0.832 38.748 38.000 -0.140 0.000 1.367 38 I HN 0.212 nan 8.210 nan 0.000 0.577 39 D N 3.389 123.727 120.400 -0.104 0.000 2.162 39 D HA -0.061 4.576 4.640 -0.004 0.000 0.203 39 D C 0.372 176.602 176.300 -0.117 0.000 0.967 39 D CA 0.845 54.784 54.000 -0.101 0.000 0.840 39 D CB 0.395 41.153 40.800 -0.070 0.000 0.972 39 D HN 0.575 nan 8.370 nan 0.000 0.482 40 S N -1.181 114.457 115.700 -0.105 0.000 2.579 40 S HA 0.533 5.001 4.470 -0.004 0.000 0.272 40 S C -0.857 173.649 174.600 -0.156 0.000 1.141 40 S CA -1.087 57.056 58.200 -0.095 0.000 0.843 40 S CB 1.694 64.965 63.200 0.118 0.000 1.122 40 S HN 0.097 nan 8.310 nan 0.000 0.468 41 M N 2.574 122.026 119.600 -0.247 0.000 2.106 41 M HA 0.483 4.961 4.480 -0.004 0.000 0.288 41 M C -1.782 174.431 176.300 -0.145 0.000 0.941 41 M CA -0.524 54.655 55.300 -0.202 0.000 0.934 41 M CB 1.399 33.816 32.600 -0.305 0.000 1.551 41 M HN 0.848 nan 8.290 nan 0.000 0.437 42 M N 5.228 124.771 119.600 -0.096 0.000 2.277 42 M HA 0.526 5.004 4.480 -0.004 0.000 0.350 42 M C -1.043 175.210 176.300 -0.077 0.000 1.180 42 M CA -0.230 54.989 55.300 -0.134 0.000 1.103 42 M CB 1.416 33.965 32.600 -0.085 0.000 1.577 42 M HN 0.590 nan 8.290 nan 0.000 0.459 43 I N 1.924 122.441 120.570 -0.088 0.000 2.478 43 I HA 0.277 4.445 4.170 -0.004 0.000 0.287 43 I C -0.005 176.097 176.117 -0.026 0.000 1.042 43 I CA -0.555 60.746 61.300 0.003 0.000 1.067 43 I CB 2.016 40.033 38.000 0.027 0.000 1.233 43 I HN 0.703 nan 8.210 nan 0.000 0.431 44 S N 4.037 119.755 115.700 0.030 0.000 2.645 44 S HA 0.464 4.932 4.470 -0.004 0.000 0.266 44 S C -0.401 174.242 174.600 0.071 0.000 1.258 44 S CA -0.629 57.614 58.200 0.070 0.000 0.990 44 S CB 1.860 65.238 63.200 0.297 0.000 0.967 44 S HN 0.690 nan 8.310 nan 0.000 0.556 45 E N 0.248 120.404 120.200 -0.073 0.000 2.199 45 E HA 0.458 4.806 4.350 -0.004 0.000 0.265 45 E C -1.822 174.581 176.600 -0.327 0.000 0.882 45 E CA -0.660 55.697 56.400 -0.072 0.000 0.759 45 E CB 0.771 30.455 29.700 -0.026 0.000 1.148 45 E HN 0.842 nan 8.360 nan 0.000 0.412 46 H N 1.790 120.897 119.070 0.061 0.000 3.026 46 H HA 0.403 4.957 4.556 -0.003 0.000 0.352 46 H C -0.158 175.198 175.328 0.047 0.000 1.090 46 H CA -0.194 55.861 56.048 0.012 0.000 1.268 46 H CB 2.142 31.842 29.762 -0.103 0.000 1.816 46 H HN 0.528 nan 8.280 nan 0.000 0.518 47 A N 1.557 124.490 122.820 0.187 0.000 2.252 47 A HA 0.066 4.384 4.320 -0.004 0.000 0.213 47 A C 1.326 178.977 177.584 0.111 0.000 1.188 47 A CA 0.821 52.957 52.037 0.165 0.000 0.863 47 A CB 0.106 19.250 19.000 0.239 0.000 0.893 47 A HN 0.578 nan 8.150 nan 0.000 0.495 48 S N -1.321 114.430 115.700 0.085 0.000 2.603 48 S HA 0.247 4.715 4.470 -0.004 0.000 0.232 48 S C 0.303 174.900 174.600 -0.004 0.000 1.016 48 S CA -0.419 57.811 58.200 0.050 0.000 0.976 48 S CB 0.168 63.422 63.200 0.090 0.000 0.921 48 S HN 0.302 nan 8.310 nan 0.000 0.516 49 Q N 0.718 120.485 119.800 -0.054 0.000 2.257 49 Q HA 0.482 4.820 4.340 -0.004 0.000 0.262 49 Q C 0.862 176.825 176.000 -0.063 0.000 0.997 49 Q CA -0.696 55.047 55.803 -0.100 0.000 0.873 49 Q CB 1.534 30.093 28.738 -0.299 0.000 1.312 49 Q HN 0.190 nan 8.270 nan 0.000 0.450 50 I N -0.762 119.784 120.570 -0.039 0.000 2.429 50 I HA -0.099 4.069 4.170 -0.004 0.000 0.247 50 I C 1.599 177.605 176.117 -0.185 0.000 1.099 50 I CA 0.950 62.186 61.300 -0.106 0.000 1.422 50 I CB -0.433 37.495 38.000 -0.120 0.000 1.112 50 I HN 0.649 nan 8.210 nan 0.000 0.430 51 W N 1.758 122.861 121.300 -0.329 0.000 2.436 51 W HA -0.096 4.562 4.660 -0.004 0.000 0.284 51 W C 0.676 177.049 176.519 -0.243 0.000 1.225 51 W CA 0.268 57.409 57.345 -0.339 0.000 1.271 51 W CB -0.251 28.830 29.460 -0.631 0.000 1.114 51 W HN 0.054 nan 8.180 nan 0.000 0.559 52 E N 1.306 121.459 120.200 -0.078 0.000 2.136 52 E HA 0.052 4.399 4.350 -0.004 0.000 0.246 52 E C 0.136 176.659 176.600 -0.128 0.000 1.017 52 E CA -0.151 56.105 56.400 -0.240 0.000 0.883 52 E CB -0.688 28.579 29.700 -0.721 0.000 1.199 52 E HN 0.081 nan 8.360 nan 0.000 0.447 53 N N 2.448 121.116 118.700 -0.054 0.000 2.546 53 N HA 0.129 4.866 4.740 -0.004 0.000 0.286 53 N C -0.653 174.894 175.510 0.061 0.000 1.259 53 N CA -0.222 52.824 53.050 -0.007 0.000 0.939 53 N CB 0.134 38.592 38.487 -0.048 0.000 1.243 53 N HN 0.271 nan 8.380 nan 0.000 0.511 54 I N 1.253 121.891 120.570 0.114 0.000 2.437 54 I HA 0.287 4.454 4.170 -0.004 0.000 0.279 54 I C -1.687 174.525 176.117 0.158 0.000 1.028 54 I CA -1.987 59.404 61.300 0.152 0.000 1.142 54 I CB 2.713 40.825 38.000 0.186 0.000 1.266 54 I HN -0.116 nan 8.210 nan 0.000 0.461 55 P HA 0.076 nan 4.420 nan 0.000 0.245 55 P C -0.197 177.192 177.300 0.149 0.000 1.203 55 P CA 0.530 63.715 63.100 0.143 0.000 0.792 55 P CB 0.269 32.045 31.700 0.126 0.000 0.997 56 N N 0.274 119.064 118.700 0.150 0.000 2.750 56 N HA 0.194 4.932 4.740 -0.004 0.000 0.253 56 N C -2.311 173.300 175.510 0.169 0.000 1.408 56 N CA -1.409 51.740 53.050 0.165 0.000 0.780 56 N CB 1.043 39.612 38.487 0.137 0.000 1.191 56 N HN -0.101 nan 8.380 nan 0.000 0.511 57 P HA -0.250 nan 4.420 nan 0.000 0.217 57 P C 1.339 178.683 177.300 0.073 0.000 1.148 57 P CA 1.219 64.367 63.100 0.080 0.000 0.828 57 P CB 0.306 31.988 31.700 -0.031 0.000 0.783 58 E N 0.470 120.762 120.200 0.153 0.000 2.204 58 E HA -0.155 4.192 4.350 -0.004 0.000 0.195 58 E C 1.861 178.504 176.600 0.072 0.000 0.990 58 E CA 1.067 57.544 56.400 0.129 0.000 0.821 58 E CB -1.255 28.576 29.700 0.218 0.000 0.750 58 E HN 0.294 nan 8.360 nan 0.000 0.477 59 L N -0.028 121.275 121.223 0.134 0.000 2.109 59 L HA -0.113 4.225 4.340 -0.004 0.000 0.207 59 L C 2.676 179.689 176.870 0.238 0.000 1.086 59 L CA 0.667 55.624 54.840 0.195 0.000 0.760 59 L CB -0.462 41.735 42.059 0.231 0.000 0.910 59 L HN 0.154 nan 8.230 nan 0.000 0.437 60 L N 0.333 121.637 121.223 0.135 0.000 2.027 60 L HA -0.141 4.197 4.340 -0.004 0.000 0.206 60 L C 2.336 178.986 176.870 -0.366 0.000 1.074 60 L CA 1.641 56.334 54.840 -0.245 0.000 0.745 60 L CB -0.384 41.530 42.059 -0.242 0.000 0.898 60 L HN 0.060 nan 8.230 nan 0.000 0.433 61 I N -0.219 120.147 120.570 -0.339 0.000 2.163 61 I HA -0.346 3.822 4.170 -0.004 0.000 0.243 61 I C 2.573 178.327 176.117 -0.606 0.000 1.085 61 I CA 1.371 62.278 61.300 -0.654 0.000 1.347 61 I CB -0.715 37.040 38.000 -0.408 0.000 1.044 61 I HN 0.366 nan 8.210 nan 0.000 0.408 62 A N 0.601 123.232 122.820 -0.315 0.000 1.933 62 A HA -0.123 4.195 4.320 -0.004 0.000 0.218 62 A C 2.507 179.961 177.584 -0.217 0.000 1.175 62 A CA 1.812 53.697 52.037 -0.252 0.000 0.628 62 A CB -0.740 18.178 19.000 -0.136 0.000 0.814 62 A HN 0.449 nan 8.150 nan 0.000 0.444 63 A N -0.599 122.121 122.820 -0.167 0.000 1.968 63 A HA 0.323 4.641 4.320 -0.004 0.000 0.217 63 A C 2.260 179.717 177.584 -0.212 0.000 1.169 63 A CA 1.603 53.569 52.037 -0.119 0.000 0.638 63 A CB -0.594 18.387 19.000 -0.032 0.000 0.812 63 A HN 1.003 nan 8.150 nan 0.000 0.446 64 A N -0.695 121.918 122.820 -0.345 0.000 2.178 64 A HA 0.496 4.814 4.320 -0.004 0.000 0.211 64 A C 2.206 179.658 177.584 -0.219 0.000 1.157 64 A CA 1.155 53.027 52.037 -0.274 0.000 0.780 64 A CB -0.576 18.274 19.000 -0.251 0.000 0.828 64 A HN 0.779 nan 8.150 nan 0.000 0.476 65 A N 0.487 123.109 122.820 -0.330 0.000 1.851 65 A HA -0.092 4.226 4.320 -0.004 0.000 0.216 65 A C 1.859 179.382 177.584 -0.103 0.000 1.195 65 A CA 1.567 53.464 52.037 -0.233 0.000 0.622 65 A CB -0.599 18.229 19.000 -0.286 0.000 0.831 65 A HN 0.468 nan 8.150 nan 0.000 0.444 66 L N -0.441 120.715 121.223 -0.111 0.000 2.599 66 L HA -0.040 4.298 4.340 -0.004 0.000 0.230 66 L C 1.463 178.303 176.870 -0.051 0.000 1.141 66 L CA 0.403 55.198 54.840 -0.076 0.000 0.877 66 L CB -0.400 41.615 42.059 -0.073 0.000 1.009 66 L HN 0.575 nan 8.230 nan 0.000 0.447 67 Q N 0.167 119.938 119.800 -0.049 0.000 2.198 67 Q HA 0.132 4.470 4.340 -0.004 0.000 0.209 67 Q C 0.259 176.244 176.000 -0.026 0.000 0.848 67 Q CA 0.025 55.806 55.803 -0.037 0.000 0.974 67 Q CB 0.599 29.312 28.738 -0.042 0.000 1.115 67 Q HN 0.410 nan 8.270 nan 0.000 0.494 68 T N -3.441 111.109 114.554 -0.006 0.000 2.883 68 T HA 0.409 4.757 4.350 -0.004 0.000 0.296 68 T C 0.244 174.932 174.700 -0.019 0.000 1.117 68 T CA -0.888 61.211 62.100 -0.003 0.000 1.006 68 T CB 2.783 71.687 68.868 0.060 0.000 1.191 68 T HN -0.141 nan 8.240 nan 0.000 0.508 69 K N -0.371 120.002 120.400 -0.046 0.000 2.344 69 K HA 0.216 4.534 4.320 -0.004 0.000 0.200 69 K C 0.766 177.326 176.600 -0.066 0.000 1.132 69 K CA 0.088 56.343 56.287 -0.054 0.000 0.935 69 K CB 0.293 32.760 32.500 -0.056 0.000 1.089 69 K HN 0.549 nan 8.250 nan 0.000 0.496 70 N N 0.157 118.805 118.700 -0.087 0.000 2.419 70 N HA 0.077 4.815 4.740 -0.004 0.000 0.216 70 N C 0.572 176.001 175.510 -0.135 0.000 1.118 70 N CA -0.160 52.832 53.050 -0.097 0.000 0.850 70 N CB 0.979 39.410 38.487 -0.093 0.000 1.292 70 N HN 0.074 nan 8.380 nan 0.000 0.467 71 I N 2.297 122.748 120.570 -0.198 0.000 2.815 71 I HA -0.103 4.065 4.170 -0.004 0.000 0.291 71 I C -0.144 175.734 176.117 -0.397 0.000 1.209 71 I CA 0.365 61.467 61.300 -0.330 0.000 1.431 71 I CB 0.495 38.214 38.000 -0.469 0.000 1.351 71 I HN -0.106 nan 8.210 nan 0.000 0.585 72 K N 6.802 127.008 120.400 -0.323 0.000 2.130 72 K HA 0.463 4.781 4.320 -0.004 0.000 0.268 72 K C -1.309 175.100 176.600 -0.318 0.000 0.983 72 K CA -0.360 55.833 56.287 -0.157 0.000 0.893 72 K CB 1.360 33.914 32.500 0.091 0.000 1.066 72 K HN 0.302 nan 8.250 nan 0.000 0.450 73 F N 0.870 120.750 119.950 -0.116 0.000 2.492 73 F HA 0.634 5.159 4.527 -0.003 0.000 0.327 73 F C 0.026 175.402 175.800 -0.707 0.000 1.079 73 F CA -0.734 57.092 58.000 -0.289 0.000 0.967 73 F CB 2.052 40.940 39.000 -0.187 0.000 1.169 73 F HN 0.465 nan 8.300 nan 0.000 0.472 74 A N 2.995 125.439 122.820 -0.626 0.000 2.459 74 A HA 0.703 5.021 4.320 -0.004 0.000 0.296 74 A C -3.011 174.228 177.584 -0.574 0.000 1.039 74 A CA -1.808 49.618 52.037 -1.018 0.000 0.698 74 A CB 1.400 19.286 19.000 -1.857 0.000 1.261 74 A HN 0.338 nan 8.150 nan 0.000 0.405 75 P HA 0.296 nan 4.420 nan 0.000 0.267 75 P C -0.630 176.432 177.300 -0.395 0.000 1.205 75 P CA 0.155 62.963 63.100 -0.487 0.000 0.765 75 P CB 0.702 31.846 31.700 -0.927 0.000 0.828 76 M N 3.461 122.911 119.600 -0.251 0.000 2.067 76 M HA 0.554 5.032 4.480 -0.004 0.000 0.214 76 M C -1.440 174.819 176.300 -0.068 0.000 0.891 76 M CA -0.408 54.806 55.300 -0.142 0.000 0.697 76 M CB 0.253 32.794 32.600 -0.098 0.000 1.616 76 M HN 0.405 nan 8.290 nan 0.000 0.354 77 A N 0.531 123.294 122.820 -0.095 0.000 2.515 77 A HA 0.775 5.093 4.320 -0.004 0.000 0.296 77 A C -1.127 176.385 177.584 -0.121 0.000 1.094 77 A CA -0.710 51.253 52.037 -0.124 0.000 0.718 77 A CB 0.961 19.928 19.000 -0.056 0.000 1.307 77 A HN 0.562 nan 8.150 nan 0.000 0.408 78 H N 1.001 120.040 119.070 -0.051 0.000 2.964 78 H HA 0.163 4.717 4.556 -0.003 0.000 0.328 78 H C -0.368 174.905 175.328 -0.091 0.000 1.030 78 H CA 0.495 56.515 56.048 -0.047 0.000 1.445 78 H CB 0.392 30.151 29.762 -0.004 0.000 1.449 78 H HN 0.403 nan 8.280 nan 0.000 0.581 79 L N 5.806 127.019 121.223 -0.017 0.000 2.312 79 L HA 0.064 4.402 4.340 -0.004 0.000 0.287 79 L C 1.662 178.417 176.870 -0.192 0.000 1.091 79 L CA -0.256 54.450 54.840 -0.222 0.000 0.846 79 L CB 0.549 42.274 42.059 -0.556 0.000 1.219 79 L HN 0.488 nan 8.230 nan 0.000 0.439 80 L N 3.692 124.858 121.223 -0.095 0.000 2.141 80 L HA -0.081 4.257 4.340 -0.004 0.000 0.209 80 L C -0.406 176.503 176.870 0.064 0.000 1.094 80 L CA 0.910 55.724 54.840 -0.043 0.000 0.763 80 L CB -1.240 40.808 42.059 -0.017 0.000 0.908 80 L HN 0.529 nan 8.230 nan 0.000 0.437 81 P HA -0.122 nan 4.420 nan 0.000 0.234 81 P C 0.921 178.453 177.300 0.388 0.000 1.167 81 P CA 1.395 64.646 63.100 0.252 0.000 0.763 81 P CB -0.097 31.651 31.700 0.081 0.000 0.835 82 H N -1.868 117.232 119.070 0.049 0.000 2.586 82 H HA 0.185 4.739 4.556 -0.004 0.000 0.273 82 H C 0.683 176.052 175.328 0.069 0.000 0.997 82 H CA -0.262 55.717 56.048 -0.114 0.000 1.177 82 H CB 0.554 29.965 29.762 -0.586 0.000 1.471 82 H HN 0.292 nan 8.280 nan 0.000 0.538 83 Q N -0.324 119.603 119.800 0.212 0.000 2.462 83 Q HA 0.205 4.543 4.340 -0.004 0.000 0.285 83 Q C -1.088 174.893 176.000 -0.033 0.000 1.035 83 Q CA -0.994 54.886 55.803 0.129 0.000 0.799 83 Q CB 1.852 30.611 28.738 0.035 0.000 1.452 83 Q HN 0.189 nan 8.270 nan 0.000 0.404 84 H N 1.884 120.897 119.070 -0.094 0.000 3.004 84 H HA 0.054 4.608 4.556 -0.003 0.000 0.316 84 H C -1.800 173.232 175.328 -0.493 0.000 1.014 84 H CA -0.973 54.865 56.048 -0.350 0.000 1.454 84 H CB 1.135 30.836 29.762 -0.101 0.000 1.472 84 H HN 0.463 nan 8.280 nan 0.000 0.571 85 P HA -0.097 nan 4.420 nan 0.000 0.218 85 P C 1.095 178.237 177.300 -0.263 0.000 1.149 85 P CA 1.636 64.354 63.100 -0.637 0.000 0.817 85 P CB 0.129 31.371 31.700 -0.763 0.000 0.785 86 A N -0.149 122.673 122.820 0.004 0.000 1.898 86 A HA -0.195 4.123 4.320 -0.004 0.000 0.216 86 A C 2.296 179.905 177.584 0.042 0.000 1.181 86 A CA 1.978 54.064 52.037 0.081 0.000 0.620 86 A CB -1.036 18.070 19.000 0.177 0.000 0.819 86 A HN 0.058 nan 8.150 nan 0.000 0.442 87 K N -0.510 119.931 120.400 0.069 0.000 2.057 87 K HA -0.061 4.256 4.320 -0.004 0.000 0.206 87 K C 1.759 178.340 176.600 -0.031 0.000 1.050 87 K CA 1.354 57.635 56.287 -0.010 0.000 0.935 87 K CB -0.449 32.045 32.500 -0.010 0.000 0.715 87 K HN 0.320 nan 8.250 nan 0.000 0.439 88 L N 0.397 121.584 121.223 -0.061 0.000 2.027 88 L HA 0.051 4.389 4.340 -0.004 0.000 0.206 88 L C 2.078 178.954 176.870 0.010 0.000 1.074 88 L CA 2.108 56.897 54.840 -0.085 0.000 0.745 88 L CB -1.023 40.940 42.059 -0.161 0.000 0.898 88 L HN 0.218 nan 8.230 nan 0.000 0.433 89 A N -1.401 121.409 122.820 -0.017 0.000 1.908 89 A HA -0.231 4.087 4.320 -0.004 0.000 0.218 89 A C 2.257 180.030 177.584 0.314 0.000 1.181 89 A CA 2.442 54.531 52.037 0.087 0.000 0.627 89 A CB -1.280 17.500 19.000 -0.366 0.000 0.818 89 A HN 0.529 nan 8.150 nan 0.000 0.445 90 T N -0.217 114.427 114.554 0.151 0.000 2.708 90 T HA -0.170 4.178 4.350 -0.004 0.000 0.266 90 T C 1.968 176.731 174.700 0.105 0.000 1.037 90 T CA 1.588 63.772 62.100 0.139 0.000 1.146 90 T CB -0.278 68.582 68.868 -0.013 0.000 0.865 90 T HN 0.446 nan 8.240 nan 0.000 0.435 91 M N 0.936 120.576 119.600 0.067 0.000 2.117 91 M HA -0.025 4.453 4.480 -0.004 0.000 0.262 91 M C 2.132 178.508 176.300 0.127 0.000 1.065 91 M CA 1.602 56.962 55.300 0.099 0.000 1.114 91 M CB -0.762 31.865 32.600 0.044 0.000 1.361 91 M HN 0.259 nan 8.290 nan 0.000 0.408 92 I N 0.130 120.788 120.570 0.147 0.000 2.163 92 I HA -0.224 3.943 4.170 -0.004 0.000 0.243 92 I C 2.578 178.657 176.117 -0.062 0.000 1.085 92 I CA 1.460 62.807 61.300 0.079 0.000 1.347 92 I CB -1.068 37.120 38.000 0.312 0.000 1.044 92 I HN 0.412 nan 8.210 nan 0.000 0.408 93 G N -0.227 108.667 108.800 0.157 0.000 2.421 93 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.216 93 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.216 93 G C 1.392 176.419 174.900 0.212 0.000 1.171 93 G CA 0.503 45.685 45.100 0.137 0.000 0.775 93 G HN 0.441 nan 8.290 nan 0.000 0.543 94 W N 0.792 122.132 121.300 0.067 0.000 2.381 94 W HA 0.051 4.709 4.660 -0.003 0.000 0.301 94 W C 2.212 178.711 176.519 -0.034 0.000 1.205 94 W CA 0.941 58.338 57.345 0.087 0.000 1.285 94 W CB -0.619 28.805 29.460 -0.060 0.000 1.133 94 W HN 0.152 nan 8.180 nan 0.000 0.521 95 L N 0.730 121.857 121.223 -0.160 0.000 2.046 95 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 95 L C 2.747 179.338 176.870 -0.465 0.000 1.077 95 L CA 2.635 57.231 54.840 -0.407 0.000 0.747 95 L CB -1.657 40.203 42.059 -0.332 0.000 0.896 95 L HN 0.064 nan 8.230 nan 0.000 0.432 96 S N -1.156 114.203 115.700 -0.569 0.000 2.365 96 S HA -0.299 4.169 4.470 -0.004 0.000 0.225 96 S C 1.981 176.495 174.600 -0.144 0.000 1.039 96 S CA 1.872 59.822 58.200 -0.418 0.000 1.033 96 S CB -0.241 62.764 63.200 -0.324 0.000 0.887 96 S HN 0.671 nan 8.310 nan 0.000 0.447 97 Q N -0.015 119.776 119.800 -0.015 0.000 2.084 97 Q HA -0.034 4.304 4.340 -0.004 0.000 0.202 97 Q C 2.273 178.219 176.000 -0.091 0.000 0.978 97 Q CA 1.721 57.615 55.803 0.151 0.000 0.844 97 Q CB -0.301 28.595 28.738 0.263 0.000 0.898 97 Q HN 0.616 nan 8.270 nan 0.000 0.426 98 I N 0.523 120.929 120.570 -0.273 0.000 2.208 98 I HA -0.293 3.875 4.170 -0.004 0.000 0.245 98 I C 1.840 177.780 176.117 -0.295 0.000 1.097 98 I CA 1.162 62.258 61.300 -0.340 0.000 1.363 98 I CB -0.101 37.581 38.000 -0.530 0.000 1.051 98 I HN 0.202 nan 8.210 nan 0.000 0.413 99 L N 0.201 121.247 121.223 -0.296 0.000 2.599 99 L HA 0.014 4.352 4.340 -0.004 0.000 0.230 99 L C 0.393 177.006 176.870 -0.428 0.000 1.141 99 L CA 0.283 54.973 54.840 -0.250 0.000 0.877 99 L CB -0.402 41.597 42.059 -0.100 0.000 1.009 99 L HN 0.244 nan 8.230 nan 0.000 0.447 100 E N -0.030 119.731 120.200 -0.732 0.000 2.360 100 E HA -0.297 4.051 4.350 -0.004 0.000 0.238 100 E C 1.153 176.765 176.600 -1.647 0.000 1.186 100 E CA 0.229 55.612 56.400 -1.696 0.000 0.719 100 E CB -1.577 27.413 29.700 -1.182 0.000 1.236 100 E HN 0.682 nan 8.360 nan 0.000 0.386 101 G N 0.220 108.468 108.800 -0.920 0.000 2.176 101 G HA2 -0.392 3.565 3.960 -0.004 0.000 0.253 101 G HA3 -0.392 3.565 3.960 -0.004 0.000 0.253 101 G C 0.392 175.240 174.900 -0.086 0.000 0.979 101 G CA 0.243 45.124 45.100 -0.365 0.000 0.641 101 G HN 0.331 nan 8.290 nan 0.000 0.530 102 R N -0.122 120.311 120.500 -0.113 0.000 4.886 102 R HA 0.402 4.740 4.340 -0.004 0.000 0.181 102 R C -0.369 176.053 176.300 0.203 0.000 1.989 102 R CA 0.248 56.366 56.100 0.030 0.000 1.623 102 R CB -0.394 29.903 30.300 -0.005 0.000 1.383 102 R HN 0.520 nan 8.270 nan 0.000 0.847 103 Y N 0.764 121.119 120.300 0.092 0.000 2.474 103 Y HA 0.314 4.862 4.550 -0.003 0.000 0.326 103 Y C -1.603 174.417 175.900 0.200 0.000 1.160 103 Y CA -1.636 56.519 58.100 0.092 0.000 1.056 103 Y CB 1.126 39.586 38.460 -0.000 0.000 1.330 103 Y HN 0.121 nan 8.280 nan 0.000 0.447 104 F N 4.220 123.769 119.950 -0.668 0.000 2.692 104 F HA 0.831 5.356 4.527 -0.003 0.000 0.320 104 F C -2.419 172.986 175.800 -0.659 0.000 1.123 104 F CA -1.495 56.236 58.000 -0.448 0.000 0.961 104 F CB 1.472 40.351 39.000 -0.202 0.000 1.383 104 F HN 0.415 nan 8.300 nan 0.000 0.483 105 L N 2.201 123.288 121.223 -0.226 0.000 2.342 105 L HA 0.807 5.145 4.340 -0.004 0.000 0.276 105 L C -0.253 176.534 176.870 -0.138 0.000 0.997 105 L CA -0.320 54.404 54.840 -0.193 0.000 0.838 105 L CB 1.133 43.225 42.059 0.055 0.000 1.224 105 L HN 0.928 nan 8.230 nan 0.000 0.416 106 G N 5.998 114.673 108.800 -0.209 0.000 2.372 106 G HA2 0.540 4.498 3.960 -0.004 0.000 0.283 106 G HA3 0.540 4.498 3.960 -0.004 0.000 0.283 106 G C -0.526 174.329 174.900 -0.075 0.000 1.177 106 G CA -0.486 44.542 45.100 -0.119 0.000 0.842 106 G HN 0.895 nan 8.290 nan 0.000 0.503 107 I N 0.250 120.788 120.570 -0.054 0.000 2.646 107 I HA 0.997 5.165 4.170 -0.004 0.000 0.299 107 I C 0.165 176.279 176.117 -0.006 0.000 1.036 107 I CA -1.081 60.210 61.300 -0.014 0.000 1.074 107 I CB 2.614 40.601 38.000 -0.022 0.000 1.258 107 I HN 0.676 nan 8.210 nan 0.000 0.430 108 G N 2.309 111.104 108.800 -0.008 0.000 2.649 108 G HA2 0.601 4.559 3.960 -0.004 0.000 0.290 108 G HA3 0.601 4.559 3.960 -0.004 0.000 0.290 108 G C -0.318 174.557 174.900 -0.041 0.000 1.426 108 G CA -0.239 44.853 45.100 -0.012 0.000 0.794 108 G HN 0.903 nan 8.290 nan 0.000 0.483 109 A N -1.218 121.580 122.820 -0.037 0.000 2.063 109 A HA 0.637 4.955 4.320 -0.004 0.000 0.211 109 A C 1.398 178.923 177.584 -0.100 0.000 1.177 109 A CA 1.437 53.440 52.037 -0.055 0.000 0.759 109 A CB -0.390 18.602 19.000 -0.014 0.000 0.857 109 A HN 2.726 nan 8.150 nan 0.000 0.468 110 G N -1.698 107.063 108.800 -0.065 0.000 3.338 110 G HA2 0.326 4.284 3.960 -0.004 0.000 0.686 110 G HA3 0.326 4.284 3.960 -0.004 0.000 0.686 110 G C 0.227 175.152 174.900 0.043 0.000 1.053 110 G CA -0.265 44.828 45.100 -0.012 0.000 0.852 110 G HN 1.389 nan 8.290 nan 0.000 0.545 111 A N 2.223 125.064 122.820 0.035 0.000 2.423 111 A HA 0.627 4.945 4.320 -0.004 0.000 0.246 111 A C 0.170 177.540 177.584 -0.356 0.000 1.278 111 A CA 0.212 52.148 52.037 -0.169 0.000 0.903 111 A CB 0.132 18.960 19.000 -0.286 0.000 0.997 111 A HN 0.972 nan 8.150 nan 0.000 0.510 112 Y N -0.657 119.696 120.300 0.087 0.000 2.447 112 Y HA 0.354 4.902 4.550 -0.004 0.000 0.325 112 Y C -1.973 174.012 175.900 0.143 0.000 0.976 112 Y CA -2.144 56.024 58.100 0.114 0.000 1.280 112 Y CB 1.516 40.074 38.460 0.162 0.000 1.104 112 Y HN 0.139 nan 8.280 nan 0.000 0.486 113 P HA -0.182 nan 4.420 nan 0.000 0.218 113 P C 1.383 178.824 177.300 0.235 0.000 1.148 113 P CA 1.349 64.567 63.100 0.198 0.000 0.822 113 P CB 0.458 32.241 31.700 0.139 0.000 0.784 114 Q N -0.507 119.426 119.800 0.221 0.000 2.096 114 Q HA -0.150 4.188 4.340 -0.004 0.000 0.204 114 Q C 2.191 178.329 176.000 0.230 0.000 0.982 114 Q CA 2.018 57.926 55.803 0.175 0.000 0.850 114 Q CB -1.107 27.717 28.738 0.143 0.000 0.901 114 Q HN 0.235 nan 8.270 nan 0.000 0.422 115 A N 0.634 123.620 122.820 0.276 0.000 1.929 115 A HA -0.094 4.224 4.320 -0.004 0.000 0.216 115 A C 2.438 180.204 177.584 0.303 0.000 1.176 115 A CA 1.450 53.661 52.037 0.290 0.000 0.628 115 A CB -0.362 18.850 19.000 0.353 0.000 0.816 115 A HN 0.336 nan 8.150 nan 0.000 0.444 116 S N -1.167 114.744 115.700 0.351 0.000 2.370 116 S HA -0.237 4.231 4.470 -0.004 0.000 0.226 116 S C 1.819 176.560 174.600 0.235 0.000 1.033 116 S CA 1.629 60.029 58.200 0.332 0.000 1.011 116 S CB -0.684 62.685 63.200 0.283 0.000 0.852 116 S HN 0.687 nan 8.310 nan 0.000 0.457 117 Y N 2.264 122.627 120.300 0.106 0.000 2.128 117 Y HA -0.195 4.353 4.550 -0.003 0.000 0.284 117 Y C 2.310 178.208 175.900 -0.003 0.000 1.154 117 Y CA 1.627 59.759 58.100 0.054 0.000 1.149 117 Y CB -0.461 38.030 38.460 0.052 0.000 0.976 117 Y HN 0.150 nan 8.280 nan 0.000 0.505 118 M N -0.980 118.710 119.600 0.150 0.000 2.144 118 M HA -0.282 4.196 4.480 -0.004 0.000 0.260 118 M C 1.060 177.143 176.300 -0.362 0.000 1.067 118 M CA 1.951 57.176 55.300 -0.125 0.000 1.095 118 M CB -0.629 31.820 32.600 -0.252 0.000 1.365 118 M HN 0.335 nan 8.290 nan 0.000 0.406 119 H N -0.585 118.403 119.070 -0.137 0.000 2.538 119 H HA 0.310 4.864 4.556 -0.004 0.000 0.286 119 H C 1.158 176.445 175.328 -0.068 0.000 1.035 119 H CA 0.559 56.533 56.048 -0.124 0.000 1.169 119 H CB -0.351 29.260 29.762 -0.251 0.000 1.417 119 H HN 0.570 nan 8.280 nan 0.000 0.567 120 G N 0.668 109.425 108.800 -0.071 0.000 2.132 120 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.234 120 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.234 120 G C -0.078 174.776 174.900 -0.077 0.000 0.989 120 G CA -0.082 44.951 45.100 -0.111 0.000 0.676 120 G HN 0.339 nan 8.290 nan 0.000 0.522 121 I N 1.851 122.404 120.570 -0.029 0.000 2.371 121 I HA 0.430 4.598 4.170 -0.004 0.000 0.282 121 I C 0.805 176.942 176.117 0.034 0.000 1.031 121 I CA -0.812 60.497 61.300 0.015 0.000 1.180 121 I CB 0.812 38.855 38.000 0.072 0.000 1.336 121 I HN 0.260 nan 8.210 nan 0.000 0.467 122 R N 3.726 124.233 120.500 0.011 0.000 2.573 122 R HA 0.607 4.945 4.340 -0.004 0.000 0.272 122 R C -0.160 176.210 176.300 0.116 0.000 1.009 122 R CA -0.864 55.299 56.100 0.106 0.000 1.059 122 R CB 0.259 30.612 30.300 0.089 0.000 1.112 122 R HN 0.615 nan 8.270 nan 0.000 0.517 123 N N -0.648 118.141 118.700 0.149 0.000 2.776 123 N HA -0.261 4.477 4.740 -0.004 0.000 0.249 123 N C 0.518 176.082 175.510 0.091 0.000 1.111 123 N CA 0.512 53.625 53.050 0.106 0.000 0.711 123 N CB -0.915 37.619 38.487 0.078 0.000 1.065 123 N HN 0.807 nan 8.380 nan 0.000 0.556 124 A N 0.346 123.232 122.820 0.110 0.000 1.865 124 A HA 0.007 4.324 4.320 -0.004 0.000 0.217 124 A C 2.454 180.080 177.584 0.070 0.000 1.191 124 A CA 2.044 54.137 52.037 0.093 0.000 0.623 124 A CB -1.005 18.068 19.000 0.122 0.000 0.826 124 A HN 0.564 nan 8.150 nan 0.000 0.444 125 G N -1.078 107.765 108.800 0.071 0.000 2.422 125 G HA2 0.076 4.034 3.960 -0.004 0.000 0.218 125 G HA3 0.076 4.034 3.960 -0.004 0.000 0.218 125 G C 1.018 175.949 174.900 0.051 0.000 1.140 125 G CA 0.853 45.985 45.100 0.054 0.000 0.775 125 G HN 0.654 nan 8.290 nan 0.000 0.545 137 K N 1.628 122.076 120.400 0.080 0.000 2.206 137 K HA 0.518 4.835 4.320 -0.004 0.000 0.264 137 K C -0.842 175.793 176.600 0.059 0.000 0.967 137 K CA -0.782 55.577 56.287 0.121 0.000 0.844 137 K CB 1.467 34.010 32.500 0.072 0.000 1.099 137 K HN 0.529 nan 8.250 nan 0.000 0.441 138 N N 4.369 123.112 118.700 0.070 0.000 2.437 138 N HA 0.128 4.866 4.740 -0.004 0.000 0.259 138 N C 0.714 176.173 175.510 -0.086 0.000 0.983 138 N CA -0.153 52.908 53.050 0.019 0.000 0.937 138 N CB 0.977 39.505 38.487 0.068 0.000 1.122 138 N HN 0.550 nan 8.380 nan 0.000 0.499 139 L N 3.049 124.237 121.223 -0.059 0.000 2.046 139 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 139 L C 1.816 178.653 176.870 -0.055 0.000 1.077 139 L CA 0.919 55.714 54.840 -0.076 0.000 0.747 139 L CB -0.344 41.704 42.059 -0.019 0.000 0.896 139 L HN 0.547 nan 8.230 nan 0.000 0.432 140 N N -0.199 118.493 118.700 -0.013 0.000 2.166 140 N HA -0.193 4.545 4.740 -0.004 0.000 0.186 140 N C 1.515 177.043 175.510 0.030 0.000 1.019 140 N CA 1.230 54.290 53.050 0.017 0.000 0.856 140 N CB -0.348 38.156 38.487 0.030 0.000 0.993 140 N HN 0.332 nan 8.380 nan 0.000 0.426 141 D N 0.657 121.072 120.400 0.025 0.000 2.117 141 D HA -0.069 4.569 4.640 -0.004 0.000 0.197 141 D C 1.945 178.281 176.300 0.060 0.000 0.987 141 D CA 0.769 54.821 54.000 0.087 0.000 0.829 141 D CB 0.080 40.991 40.800 0.184 0.000 0.961 141 D HN 0.292 nan 8.370 nan 0.000 0.460 142 M N 0.111 119.582 119.600 -0.214 0.000 2.117 142 M HA -0.146 4.332 4.480 -0.004 0.000 0.262 142 M C 2.432 178.826 176.300 0.157 0.000 1.065 142 M CA 0.843 55.967 55.300 -0.293 0.000 1.114 142 M CB -0.193 32.082 32.600 -0.542 0.000 1.361 142 M HN -0.111 nan 8.290 nan 0.000 0.408 143 V N 0.502 120.468 119.914 0.087 0.000 2.287 143 V HA -0.285 3.833 4.120 -0.004 0.000 0.248 143 V C 2.346 178.526 176.094 0.143 0.000 1.053 143 V CA 1.913 64.278 62.300 0.110 0.000 1.027 143 V CB -0.738 31.128 31.823 0.071 0.000 0.646 143 V HN 0.445 nan 8.190 nan 0.000 0.447 144 R N -0.277 120.309 120.500 0.143 0.000 2.081 144 R HA -0.204 4.134 4.340 -0.004 0.000 0.235 144 R C 2.398 178.816 176.300 0.196 0.000 1.131 144 R CA 1.783 57.977 56.100 0.156 0.000 0.960 144 R CB -0.331 30.041 30.300 0.119 0.000 0.856 144 R HN 0.641 nan 8.270 nan 0.000 0.436 145 E N 0.366 120.720 120.200 0.255 0.000 2.072 145 E HA -0.184 4.164 4.350 -0.004 0.000 0.191 145 E C 1.981 178.780 176.600 0.333 0.000 0.985 145 E CA 1.335 57.937 56.400 0.335 0.000 0.801 145 E CB 0.018 30.013 29.700 0.492 0.000 0.750 145 E HN 0.160 nan 8.360 nan 0.000 0.452 146 S N 0.234 116.099 115.700 0.274 0.000 2.348 146 S HA -0.146 4.322 4.470 -0.004 0.000 0.221 146 S C 2.062 176.612 174.600 -0.084 0.000 1.033 146 S CA 0.944 59.092 58.200 -0.087 0.000 1.010 146 S CB -0.362 62.684 63.200 -0.256 0.000 0.891 146 S HN 0.386 nan 8.310 nan 0.000 0.442 147 L N 0.019 121.252 121.223 0.016 0.000 2.012 147 L HA -0.113 4.225 4.340 -0.004 0.000 0.210 147 L C 2.342 179.201 176.870 -0.019 0.000 1.073 147 L CA 2.184 57.031 54.840 0.012 0.000 0.748 147 L CB -0.667 41.474 42.059 0.137 0.000 0.891 147 L HN 0.491 nan 8.230 nan 0.000 0.431 148 F N 0.768 120.667 119.950 -0.087 0.000 2.091 148 F HA -0.299 4.226 4.527 -0.004 0.000 0.299 148 F C 2.246 177.887 175.800 -0.265 0.000 1.103 148 F CA 1.892 59.800 58.000 -0.153 0.000 1.228 148 F CB -0.215 38.699 39.000 -0.144 0.000 0.984 148 F HN -0.047 nan 8.300 nan 0.000 0.477 149 I N -0.015 120.470 120.570 -0.142 0.000 2.202 149 I HA -0.349 3.819 4.170 -0.004 0.000 0.242 149 I C 2.498 178.382 176.117 -0.389 0.000 1.091 149 I CA 1.553 62.707 61.300 -0.244 0.000 1.368 149 I CB -0.511 37.474 38.000 -0.024 0.000 1.058 149 I HN 0.205 nan 8.210 nan 0.000 0.410 150 M N 0.006 119.312 119.600 -0.489 0.000 2.149 150 M HA -0.247 4.231 4.480 -0.004 0.000 0.261 150 M C 2.129 177.747 176.300 -1.137 0.000 1.064 150 M CA 1.870 56.622 55.300 -0.914 0.000 1.102 150 M CB -0.694 31.262 32.600 -1.072 0.000 1.369 150 M HN 0.235 nan 8.290 nan 0.000 0.408 151 E N 0.441 120.244 120.200 -0.662 0.000 2.110 151 E HA -0.174 4.174 4.350 -0.004 0.000 0.193 151 E C 1.987 178.413 176.600 -0.290 0.000 0.988 151 E CA 1.133 57.358 56.400 -0.292 0.000 0.804 151 E CB 0.025 29.658 29.700 -0.111 0.000 0.745 151 E HN 0.490 nan 8.360 nan 0.000 0.458 152 K N 0.359 120.451 120.400 -0.514 0.000 2.062 152 K HA -0.040 4.278 4.320 -0.004 0.000 0.205 152 K C 2.117 178.552 176.600 -0.275 0.000 1.051 152 K CA 0.772 56.733 56.287 -0.545 0.000 0.941 152 K CB -0.006 31.776 32.500 -1.195 0.000 0.719 152 K HN 0.082 nan 8.250 nan 0.000 0.440 153 I N 0.062 120.514 120.570 -0.198 0.000 2.208 153 I HA -0.283 3.885 4.170 -0.004 0.000 0.245 153 I C 1.914 177.957 176.117 -0.124 0.000 1.097 153 I CA 1.122 62.372 61.300 -0.084 0.000 1.363 153 I CB -0.267 37.685 38.000 -0.079 0.000 1.051 153 I HN 0.334 nan 8.210 nan 0.000 0.413 154 W N 1.374 122.632 121.300 -0.070 0.000 2.392 154 W HA -0.132 4.526 4.660 -0.003 0.000 0.279 154 W C 2.336 178.789 176.519 -0.111 0.000 1.225 154 W CA 0.827 58.137 57.345 -0.060 0.000 1.233 154 W CB -0.833 28.615 29.460 -0.019 0.000 1.122 154 W HN 0.167 nan 8.180 nan 0.000 0.561 155 K N 0.036 120.462 120.400 0.043 0.000 2.418 155 K HA 0.003 4.321 4.320 -0.004 0.000 0.195 155 K C 0.666 177.177 176.600 -0.148 0.000 1.035 155 K CA 0.176 56.440 56.287 -0.038 0.000 1.003 155 K CB -0.113 32.348 32.500 -0.065 0.000 0.793 155 K HN -0.066 nan 8.250 nan 0.000 0.494 156 R N 1.295 121.584 120.500 -0.351 0.000 3.516 156 R HA -0.180 4.158 4.340 -0.004 0.000 0.271 156 R C -1.211 174.856 176.300 -0.388 0.000 1.098 156 R CA 0.678 56.318 56.100 -0.767 0.000 0.732 156 R CB -1.898 28.150 30.300 -0.420 0.000 1.152 156 R HN 0.351 nan 8.270 nan 0.000 0.455 157 E N 1.202 121.293 120.200 -0.181 0.000 2.134 157 E HA 0.250 4.598 4.350 -0.004 0.000 0.278 157 E C -2.070 174.718 176.600 0.312 0.000 0.959 157 E CA -2.134 54.303 56.400 0.061 0.000 0.783 157 E CB 1.258 30.965 29.700 0.011 0.000 1.095 157 E HN 0.003 nan 8.360 nan 0.000 0.399 158 P HA 0.104 nan 4.420 nan 0.000 0.272 158 P C -0.792 176.810 177.300 0.503 0.000 1.223 158 P CA 0.049 63.440 63.100 0.484 0.000 0.784 158 P CB 0.299 32.172 31.700 0.289 0.000 0.923 159 F N -1.012 119.062 119.950 0.206 0.000 2.799 159 F HA 0.647 5.172 4.527 -0.003 0.000 0.316 159 F C -2.477 173.488 175.800 0.275 0.000 1.155 159 F CA -1.334 56.784 58.000 0.196 0.000 0.916 159 F CB 0.775 39.854 39.000 0.131 0.000 1.294 159 F HN 0.194 nan 8.300 nan 0.000 0.447 160 F N 1.973 121.984 119.950 0.100 0.000 2.547 160 F HA 0.599 5.125 4.527 -0.003 0.000 0.316 160 F C -1.289 174.693 175.800 0.303 0.000 1.121 160 F CA -0.612 57.388 58.000 -0.000 0.000 0.911 160 F CB 1.490 40.489 39.000 -0.002 0.000 1.179 160 F HN 0.847 nan 8.300 nan 0.000 0.443 161 H N 3.873 122.829 119.070 -0.190 0.000 2.589 161 H HA 0.401 4.955 4.556 -0.003 0.000 0.335 161 H C -1.302 173.999 175.328 -0.046 0.000 1.019 161 H CA -0.489 55.639 56.048 0.134 0.000 1.213 161 H CB 1.271 31.283 29.762 0.417 0.000 1.472 161 H HN 0.645 nan 8.280 nan 0.000 0.508 162 E N 4.034 124.024 120.200 -0.350 0.000 2.028 162 E HA 0.316 4.664 4.350 -0.004 0.000 0.266 162 E C 0.007 176.328 176.600 -0.464 0.000 0.962 162 E CA -0.615 55.636 56.400 -0.248 0.000 0.784 162 E CB 1.331 31.027 29.700 -0.007 0.000 1.114 162 E HN 0.768 nan 8.360 nan 0.000 0.414 163 G N 1.480 110.064 108.800 -0.359 0.000 2.537 163 G HA2 0.038 3.996 3.960 -0.004 0.000 0.297 163 G HA3 0.038 3.996 3.960 -0.004 0.000 0.297 163 G C 0.645 175.446 174.900 -0.165 0.000 1.310 163 G CA -0.402 44.584 45.100 -0.189 0.000 1.027 163 G HN 0.396 nan 8.290 nan 0.000 0.505 164 K N -1.449 118.810 120.400 -0.236 0.000 2.148 164 K HA -0.029 4.289 4.320 -0.004 0.000 0.204 164 K C 1.540 177.709 176.600 -0.719 0.000 1.050 164 K CA 1.353 57.325 56.287 -0.524 0.000 0.942 164 K CB -0.114 31.925 32.500 -0.769 0.000 0.724 164 K HN 0.635 nan 8.250 nan 0.000 0.446 165 Y N -2.028 118.132 120.300 -0.234 0.000 2.558 165 Y HA 0.153 4.701 4.550 -0.004 0.000 0.273 165 Y C 0.557 176.044 175.900 -0.689 0.000 1.100 165 Y CA -0.594 57.129 58.100 -0.628 0.000 1.276 165 Y CB 0.697 38.490 38.460 -1.112 0.000 1.196 165 Y HN -0.029 nan 8.280 nan 0.000 0.527 166 W N 0.646 122.013 121.300 0.111 0.000 3.107 166 W HA 0.279 4.937 4.660 -0.004 0.000 0.331 166 W C -1.471 175.060 176.519 0.019 0.000 1.204 166 W CA -1.112 56.254 57.345 0.035 0.000 1.184 166 W CB 1.376 30.758 29.460 -0.131 0.000 1.421 166 W HN -0.238 nan 8.180 nan 0.000 0.544 167 D N 1.138 121.700 120.400 0.269 0.000 2.163 167 D HA 0.664 5.302 4.640 -0.004 0.000 0.248 167 D C -0.275 176.070 176.300 0.074 0.000 1.035 167 D CA 0.017 54.062 54.000 0.075 0.000 0.872 167 D CB 2.229 43.080 40.800 0.085 0.000 1.183 167 D HN 0.396 nan 8.370 nan 0.000 0.445 168 A N 0.548 123.234 122.820 -0.223 0.000 2.599 168 A HA 0.869 5.187 4.320 -0.004 0.000 0.290 168 A C -0.573 176.660 177.584 -0.585 0.000 1.101 168 A CA -0.292 51.650 52.037 -0.157 0.000 0.674 168 A CB 2.066 21.105 19.000 0.065 0.000 1.277 168 A HN 0.669 nan 8.150 nan 0.000 0.419 169 G N -1.564 106.889 108.800 -0.578 0.000 2.548 169 G HA2 0.590 4.548 3.960 -0.004 0.000 0.301 169 G HA3 0.590 4.548 3.960 -0.004 0.000 0.301 169 G C -2.322 172.145 174.900 -0.722 0.000 1.349 169 G CA -0.310 44.130 45.100 -1.099 0.000 0.792 169 G HN 1.691 nan 8.290 nan 0.000 0.481 170 Y N 1.438 121.278 120.300 -0.766 0.000 2.361 170 Y HA 0.626 5.174 4.550 -0.003 0.000 0.328 170 Y C -2.437 173.418 175.900 -0.076 0.000 1.044 170 Y CA -1.936 56.043 58.100 -0.203 0.000 1.085 170 Y CB 2.911 41.414 38.460 0.072 0.000 1.194 170 Y HN 0.497 nan 8.280 nan 0.000 0.438 171 P HA 0.175 nan 4.420 nan 0.000 0.276 171 P C -1.208 175.974 177.300 -0.196 0.000 1.244 171 P CA -0.295 62.631 63.100 -0.290 0.000 0.801 171 P CB 1.316 32.849 31.700 -0.278 0.000 1.006 172 E N 0.518 120.689 120.200 -0.049 0.000 2.374 172 E HA 0.155 4.503 4.350 -0.004 0.000 0.260 172 E C -0.127 176.455 176.600 -0.029 0.000 1.101 172 E CA -0.776 55.629 56.400 0.007 0.000 0.907 172 E CB 0.172 29.894 29.700 0.036 0.000 1.014 172 E HN 0.327 nan 8.360 nan 0.000 0.427 173 E N 1.746 121.950 120.200 0.006 0.000 2.480 173 E HA -0.015 4.333 4.350 -0.004 0.000 0.258 173 E C 0.112 176.708 176.600 -0.006 0.000 0.984 173 E CA 0.156 56.557 56.400 0.001 0.000 0.930 173 E CB 0.369 30.086 29.700 0.027 0.000 0.936 173 E HN 0.392 nan 8.360 nan 0.000 0.466 174 L N 2.351 123.564 121.223 -0.017 0.000 2.499 174 L HA -0.076 4.261 4.340 -0.004 0.000 0.281 174 L C 1.047 177.908 176.870 -0.014 0.000 1.234 174 L CA 0.415 55.241 54.840 -0.022 0.000 0.839 174 L CB 0.085 42.124 42.059 -0.033 0.000 1.104 174 L HN 0.513 nan 8.230 nan 0.000 0.500 175 E N 0.542 120.731 120.200 -0.018 0.000 2.374 175 E HA 0.350 4.697 4.350 -0.004 0.000 0.260 175 E C 0.891 177.474 176.600 -0.028 0.000 1.101 175 E CA 0.870 57.261 56.400 -0.016 0.000 0.907 175 E CB 1.078 30.769 29.700 -0.015 0.000 1.014 175 E HN 0.630 nan 8.360 nan 0.000 0.427 176 G N 3.329 112.113 108.800 -0.026 0.000 3.078 176 G HA2 -0.343 3.614 3.960 -0.004 0.000 0.227 176 G HA3 -0.343 3.614 3.960 -0.004 0.000 0.227 176 G C 0.125 174.988 174.900 -0.062 0.000 1.306 176 G CA 0.512 45.587 45.100 -0.041 0.000 0.841 176 G HN 0.561 nan 8.290 nan 0.000 0.530 177 E N 1.749 121.902 120.200 -0.079 0.000 2.561 177 E HA 0.432 4.780 4.350 -0.004 0.000 0.225 177 E C 0.349 176.952 176.600 0.005 0.000 1.035 177 E CA 0.066 56.390 56.400 -0.128 0.000 0.904 177 E CB 0.635 30.166 29.700 -0.282 0.000 1.291 177 E HN 0.770 nan 8.360 nan 0.000 0.444 178 E N -0.070 120.167 120.200 0.062 0.000 3.534 178 E HA 0.444 4.791 4.350 -0.004 0.000 0.236 178 E C 1.208 177.892 176.600 0.140 0.000 1.100 178 E CA -0.242 56.227 56.400 0.114 0.000 0.860 178 E CB -0.146 29.588 29.700 0.058 0.000 3.156 178 E HN 0.259 nan 8.360 nan 0.000 0.569 179 G N 1.711 110.557 108.800 0.077 0.000 4.230 179 G HA2 -0.375 3.583 3.960 -0.004 0.000 0.340 179 G HA3 -0.375 3.583 3.960 -0.004 0.000 0.340 179 G C 0.171 175.102 174.900 0.051 0.000 1.315 179 G CA 0.707 45.846 45.100 0.065 0.000 1.033 179 G HN 0.459 nan 8.290 nan 0.000 0.741 180 D N 2.756 123.198 120.400 0.071 0.000 2.450 180 D HA 0.235 4.873 4.640 -0.004 0.000 0.247 180 D C 1.993 178.262 176.300 -0.051 0.000 1.162 180 D CA 0.549 54.546 54.000 -0.005 0.000 0.879 180 D CB 0.698 41.473 40.800 -0.041 0.000 1.163 180 D HN 0.574 nan 8.370 nan 0.000 0.472 181 E N 3.893 124.062 120.200 -0.052 0.000 2.333 181 E HA -0.331 4.017 4.350 -0.004 0.000 0.200 181 E C 1.219 177.764 176.600 -0.092 0.000 1.010 181 E CA 1.147 57.517 56.400 -0.050 0.000 0.841 181 E CB -0.385 29.292 29.700 -0.038 0.000 0.757 181 E HN 0.829 nan 8.360 nan 0.000 0.508 182 Q N -0.074 119.612 119.800 -0.189 0.000 2.291 182 Q HA -0.152 4.186 4.340 -0.004 0.000 0.205 182 Q C 1.143 176.973 176.000 -0.284 0.000 0.970 182 Q CA 1.387 57.027 55.803 -0.271 0.000 0.876 182 Q CB -0.329 28.186 28.738 -0.372 0.000 0.935 182 Q HN 0.420 nan 8.270 nan 0.000 0.455 183 H N 0.288 119.350 119.070 -0.014 0.000 2.575 183 H HA 0.300 4.854 4.556 -0.003 0.000 0.267 183 H C 0.132 175.449 175.328 -0.019 0.000 0.966 183 H CA -0.077 55.961 56.048 -0.016 0.000 1.165 183 H CB 0.359 30.113 29.762 -0.013 0.000 1.433 183 H HN 0.225 nan 8.280 nan 0.000 0.544 184 K N 0.929 121.366 120.400 0.061 0.000 2.188 184 K HA 0.147 4.465 4.320 -0.004 0.000 0.246 184 K C 0.281 176.888 176.600 0.012 0.000 1.026 184 K CA -0.279 56.028 56.287 0.032 0.000 0.871 184 K CB 0.865 33.372 32.500 0.012 0.000 1.042 184 K HN -0.025 nan 8.250 nan 0.000 0.509 185 L N 1.615 122.843 121.223 0.009 0.000 2.426 185 L HA 0.089 4.427 4.340 -0.004 0.000 0.271 185 L C 0.510 177.362 176.870 -0.029 0.000 1.169 185 L CA -0.452 54.386 54.840 -0.003 0.000 0.836 185 L CB 0.759 42.825 42.059 0.011 0.000 1.112 185 L HN 0.713 nan 8.230 nan 0.000 0.465 186 A N 2.051 124.826 122.820 -0.075 0.000 2.520 186 A HA 0.014 4.332 4.320 -0.004 0.000 0.235 186 A C -0.110 177.305 177.584 -0.282 0.000 1.065 186 A CA -0.059 51.820 52.037 -0.264 0.000 0.764 186 A CB 0.015 18.796 19.000 -0.365 0.000 1.002 186 A HN 0.720 nan 8.150 nan 0.000 0.502 187 D N 1.503 121.649 120.400 -0.424 0.000 2.454 187 D HA 0.409 5.047 4.640 -0.004 0.000 0.225 187 D C -0.730 175.348 176.300 -0.370 0.000 1.081 187 D CA -0.149 53.705 54.000 -0.242 0.000 0.864 187 D CB -0.079 40.648 40.800 -0.122 0.000 1.040 187 D HN 0.357 nan 8.370 nan 0.000 0.517 188 F N 1.350 121.390 119.950 0.151 0.000 2.684 188 F HA 0.095 4.620 4.527 -0.004 0.000 0.298 188 F C 1.412 177.333 175.800 0.201 0.000 1.120 188 F CA -0.706 57.405 58.000 0.185 0.000 1.332 188 F CB 0.287 39.380 39.000 0.156 0.000 0.986 188 F HN 0.151 nan 8.300 nan 0.000 0.524 189 S N 0.441 116.289 115.700 0.247 0.000 2.576 189 S HA 0.267 4.735 4.470 -0.004 0.000 0.272 189 S C -2.493 172.192 174.600 0.141 0.000 1.352 189 S CA -1.275 57.047 58.200 0.204 0.000 1.021 189 S CB 0.699 63.961 63.200 0.102 0.000 0.887 189 S HN -0.087 nan 8.310 nan 0.000 0.542 190 P HA 0.074 nan 4.420 nan 0.000 0.275 190 P C -0.076 177.269 177.300 0.075 0.000 1.266 190 P CA -0.833 62.245 63.100 -0.036 0.000 0.793 190 P CB 0.293 31.818 31.700 -0.292 0.000 1.074 191 W N 0.948 122.203 121.300 -0.074 0.000 2.385 191 W HA 0.103 4.761 4.660 -0.004 0.000 0.336 191 W C 0.793 177.297 176.519 -0.027 0.000 1.351 191 W CA 1.663 58.988 57.345 -0.033 0.000 1.295 191 W CB -0.318 29.129 29.460 -0.021 0.000 1.239 191 W HN 0.826 nan 8.180 nan 0.000 0.565 192 G N 3.606 112.100 108.800 -0.511 0.000 2.148 192 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.254 192 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.254 192 G C 0.896 175.687 174.900 -0.181 0.000 0.981 192 G CA 0.565 45.436 45.100 -0.381 0.000 0.670 192 G HN 1.914 nan 8.290 nan 0.000 0.528 193 G N -0.829 107.896 108.800 -0.125 0.000 2.168 193 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.257 193 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.257 193 G C 0.280 175.165 174.900 -0.025 0.000 0.997 193 G CA 1.751 46.815 45.100 -0.060 0.000 0.708 193 G HN 1.794 nan 8.290 nan 0.000 0.520 194 K N -1.062 119.319 120.400 -0.033 0.000 2.444 194 K HA 0.856 5.174 4.320 -0.004 0.000 0.252 194 K C 0.320 176.871 176.600 -0.080 0.000 0.993 194 K CA -0.611 55.669 56.287 -0.013 0.000 0.847 194 K CB 1.594 34.091 32.500 -0.004 0.000 1.340 194 K HN 0.966 nan 8.250 nan 0.000 0.446 195 A N 2.220 125.007 122.820 -0.055 0.000 2.587 195 A HA 0.176 4.494 4.320 -0.004 0.000 0.233 195 A C -1.807 175.615 177.584 -0.271 0.000 1.049 195 A CA -0.542 51.340 52.037 -0.258 0.000 0.754 195 A CB -0.903 18.135 19.000 0.063 0.000 0.977 195 A HN 0.620 nan 8.150 nan 0.000 0.509 196 P HA 0.110 nan 4.420 nan 0.000 0.272 196 P C -0.157 177.125 177.300 -0.029 0.000 1.240 196 P CA -0.427 62.605 63.100 -0.114 0.000 0.791 196 P CB 0.377 32.073 31.700 -0.006 0.000 0.978 197 E N 0.662 120.897 120.200 0.058 0.000 2.414 197 E HA 0.123 4.471 4.350 -0.004 0.000 0.263 197 E C -0.591 176.044 176.600 0.058 0.000 1.000 197 E CA -0.143 56.296 56.400 0.066 0.000 0.914 197 E CB 0.055 29.782 29.700 0.044 0.000 0.948 197 E HN 0.281 nan 8.360 nan 0.000 0.444 198 I N 2.974 123.537 120.570 -0.012 0.000 2.460 198 I HA 0.503 4.671 4.170 -0.004 0.000 0.298 198 I C -0.156 175.869 176.117 -0.153 0.000 0.989 198 I CA -0.636 60.531 61.300 -0.221 0.000 1.173 198 I CB 1.806 39.395 38.000 -0.685 0.000 1.338 198 I HN 0.565 nan 8.210 nan 0.000 0.456 199 A N 5.481 128.247 122.820 -0.090 0.000 2.413 199 A HA 0.917 5.235 4.320 -0.004 0.000 0.307 199 A C -0.946 176.646 177.584 0.014 0.000 1.087 199 A CA -0.567 51.503 52.037 0.055 0.000 0.750 199 A CB 2.011 21.126 19.000 0.192 0.000 1.296 199 A HN 0.642 nan 8.150 nan 0.000 0.423 200 V N -1.019 118.955 119.914 0.101 0.000 2.971 200 V HA 0.895 5.013 4.120 -0.004 0.000 0.309 200 V C -0.238 175.920 176.094 0.107 0.000 1.130 200 V CA -0.039 62.319 62.300 0.097 0.000 0.964 200 V CB 1.330 33.246 31.823 0.155 0.000 1.029 200 V HN 1.424 nan 8.190 nan 0.000 0.427 201 T N 0.718 115.329 114.554 0.095 0.000 2.928 201 T HA 0.851 5.199 4.350 -0.004 0.000 0.284 201 T C 0.248 175.005 174.700 0.094 0.000 1.008 201 T CA -0.032 62.137 62.100 0.116 0.000 1.057 201 T CB 1.396 70.347 68.868 0.138 0.000 1.018 201 T HN 1.747 nan 8.240 nan 0.000 0.493 202 G N 0.096 108.952 108.800 0.093 0.000 2.542 202 G HA2 0.595 4.553 3.960 -0.004 0.000 0.311 202 G HA3 0.595 4.553 3.960 -0.004 0.000 0.311 202 G C -0.768 174.282 174.900 0.251 0.000 1.298 202 G CA -0.849 44.262 45.100 0.019 0.000 0.973 202 G HN 0.693 nan 8.290 nan 0.000 0.487 203 F N 1.938 121.954 119.950 0.110 0.000 2.532 203 F HA 0.292 4.817 4.527 -0.004 0.000 0.276 203 F C 1.775 177.694 175.800 0.198 0.000 0.911 203 F CA 0.800 58.891 58.000 0.153 0.000 1.196 203 F CB 0.083 39.101 39.000 0.029 0.000 1.087 203 F HN 0.532 nan 8.300 nan 0.000 0.775 204 S N 0.020 115.857 115.700 0.228 0.000 2.587 204 S HA -0.055 4.413 4.470 -0.004 0.000 0.260 204 S C 0.898 175.586 174.600 0.146 0.000 1.353 204 S CA -0.007 58.275 58.200 0.136 0.000 0.995 204 S CB 0.150 63.465 63.200 0.190 0.000 0.912 204 S HN 0.489 nan 8.310 nan 0.000 0.568 205 Y N 2.132 122.422 120.300 -0.017 0.000 2.114 205 Y HA -0.001 4.547 4.550 -0.004 0.000 0.284 205 Y C 0.774 176.723 175.900 0.081 0.000 1.143 205 Y CA 1.718 59.812 58.100 -0.009 0.000 1.135 205 Y CB -0.156 38.269 38.460 -0.060 0.000 0.980 205 Y HN 0.614 nan 8.280 nan 0.000 0.499 206 N N 1.367 120.130 118.700 0.105 0.000 2.767 206 N HA 0.052 4.790 4.740 -0.004 0.000 0.238 206 N C -1.116 174.401 175.510 0.011 0.000 1.083 206 N CA 0.061 53.113 53.050 0.004 0.000 0.964 206 N CB 0.946 39.480 38.487 0.079 0.000 1.252 206 N HN 0.074 nan 8.380 nan 0.000 0.512 207 S N 2.402 118.075 115.700 -0.044 0.000 2.448 207 S HA 0.231 4.699 4.470 -0.004 0.000 0.279 207 S C -1.123 173.440 174.600 -0.063 0.000 1.195 207 S CA -1.359 56.799 58.200 -0.070 0.000 1.051 207 S CB 0.783 63.830 63.200 -0.255 0.000 0.948 207 S HN 0.296 nan 8.310 nan 0.000 0.493 208 P HA -0.029 nan 4.420 nan 0.000 0.221 208 P C 1.401 178.694 177.300 -0.013 0.000 1.150 208 P CA 0.742 63.834 63.100 -0.015 0.000 0.800 208 P CB 0.007 31.710 31.700 0.006 0.000 0.787 209 S N -0.271 115.423 115.700 -0.009 0.000 2.365 209 S HA -0.141 4.327 4.470 -0.004 0.000 0.225 209 S C 1.957 176.565 174.600 0.013 0.000 1.039 209 S CA 1.351 59.561 58.200 0.017 0.000 1.033 209 S CB -0.723 62.488 63.200 0.018 0.000 0.887 209 S HN 0.087 nan 8.310 nan 0.000 0.447 210 M N 0.769 120.330 119.600 -0.066 0.000 2.159 210 M HA -0.060 4.418 4.480 -0.004 0.000 0.263 210 M C 2.206 178.502 176.300 -0.005 0.000 1.063 210 M CA 1.294 56.574 55.300 -0.033 0.000 1.110 210 M CB -1.105 31.393 32.600 -0.170 0.000 1.374 210 M HN 0.298 nan 8.290 nan 0.000 0.411 211 R N 0.407 120.871 120.500 -0.059 0.000 2.062 211 R HA -0.159 4.179 4.340 -0.004 0.000 0.231 211 R C 2.282 178.524 176.300 -0.097 0.000 1.136 211 R CA 1.277 57.320 56.100 -0.094 0.000 0.948 211 R CB -0.439 29.816 30.300 -0.075 0.000 0.845 211 R HN 0.254 nan 8.270 nan 0.000 0.430 212 L N 0.954 122.150 121.223 -0.044 0.000 2.042 212 L HA -0.137 4.200 4.340 -0.004 0.000 0.210 212 L C 2.291 179.100 176.870 -0.101 0.000 1.076 212 L CA 2.267 57.080 54.840 -0.045 0.000 0.749 212 L CB -0.646 41.439 42.059 0.044 0.000 0.893 212 L HN 0.269 nan 8.230 nan 0.000 0.432 213 A N -0.482 122.361 122.820 0.038 0.000 1.908 213 A HA -0.112 4.206 4.320 -0.004 0.000 0.218 213 A C 2.352 179.865 177.584 -0.117 0.000 1.181 213 A CA 1.746 53.865 52.037 0.137 0.000 0.627 213 A CB -1.669 17.558 19.000 0.378 0.000 0.818 213 A HN 0.557 nan 8.150 nan 0.000 0.445 214 G N -0.564 108.032 108.800 -0.340 0.000 2.421 214 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.216 214 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.216 214 G C 1.396 176.054 174.900 -0.403 0.000 1.171 214 G CA 0.987 45.618 45.100 -0.781 0.000 0.775 214 G HN 0.648 nan 8.290 nan 0.000 0.543 215 E N -0.002 120.032 120.200 -0.278 0.000 2.160 215 E HA -0.097 4.251 4.350 -0.004 0.000 0.195 215 E C 2.395 178.904 176.600 -0.152 0.000 0.991 215 E CA 0.722 57.018 56.400 -0.173 0.000 0.810 215 E CB -0.036 29.570 29.700 -0.157 0.000 0.742 215 E HN 0.338 nan 8.360 nan 0.000 0.466 216 R N -0.178 120.062 120.500 -0.432 0.000 2.397 216 R HA 0.107 4.445 4.340 -0.004 0.000 0.241 216 R C 0.279 176.144 176.300 -0.726 0.000 0.914 216 R CA -0.033 55.660 56.100 -0.677 0.000 1.071 216 R CB 0.379 29.856 30.300 -1.372 0.000 1.116 216 R HN 0.037 nan 8.270 nan 0.000 0.524 217 N N 0.252 118.588 118.700 -0.606 0.000 2.776 217 N HA -0.167 4.571 4.740 -0.004 0.000 0.250 217 N C -0.892 174.632 175.510 0.023 0.000 1.112 217 N CA 0.483 53.261 53.050 -0.453 0.000 0.733 217 N CB -1.154 36.831 38.487 -0.837 0.000 1.097 217 N HN 0.023 nan 8.380 nan 0.000 0.558 218 F N 0.931 120.901 119.950 0.034 0.000 2.403 218 F HA 0.283 4.808 4.527 -0.004 0.000 0.320 218 F C 1.573 177.477 175.800 0.174 0.000 1.176 218 F CA -0.732 57.329 58.000 0.102 0.000 1.206 218 F CB 0.289 39.355 39.000 0.109 0.000 1.235 218 F HN -0.069 nan 8.300 nan 0.000 0.565 219 K N 4.146 124.731 120.400 0.308 0.000 2.349 219 K HA 0.224 4.542 4.320 -0.004 0.000 0.288 219 K C -2.654 174.026 176.600 0.132 0.000 1.058 219 K CA -1.521 54.862 56.287 0.160 0.000 0.953 219 K CB 0.541 33.084 32.500 0.071 0.000 0.997 219 K HN 0.165 nan 8.250 nan 0.000 0.477 220 P HA 0.110 nan 4.420 nan 0.000 0.286 220 P C -1.067 176.331 177.300 0.163 0.000 1.269 220 P CA -0.472 62.609 63.100 -0.033 0.000 0.787 220 P CB 1.323 32.733 31.700 -0.485 0.000 0.920 221 V N 3.197 123.214 119.914 0.171 0.000 2.349 221 V HA 0.250 4.368 4.120 -0.004 0.000 0.284 221 V C 0.203 176.422 176.094 0.208 0.000 1.014 221 V CA -0.290 62.121 62.300 0.186 0.000 0.826 221 V CB 1.315 33.226 31.823 0.146 0.000 1.009 221 V HN 0.472 nan 8.190 nan 0.000 0.431 222 S N 5.297 121.145 115.700 0.247 0.000 2.508 222 S HA 0.669 5.137 4.470 -0.004 0.000 0.284 222 S C -0.220 174.469 174.600 0.149 0.000 1.192 222 S CA -0.364 58.019 58.200 0.305 0.000 1.070 222 S CB 1.308 64.779 63.200 0.451 0.000 1.004 222 S HN 0.513 nan 8.310 nan 0.000 0.493 223 I N 3.264 123.963 120.570 0.215 0.000 2.325 223 I HA 0.218 4.386 4.170 -0.004 0.000 0.291 223 I C -0.074 176.099 176.117 0.094 0.000 1.019 223 I CA -0.318 61.112 61.300 0.217 0.000 1.302 223 I CB 0.225 38.484 38.000 0.431 0.000 1.401 223 I HN 0.541 nan 8.210 nan 0.000 0.485 224 F N 6.760 126.630 119.950 -0.133 0.000 2.538 224 F HA 0.072 4.597 4.527 -0.004 0.000 0.382 224 F C 1.325 177.157 175.800 0.053 0.000 1.069 224 F CA 0.202 58.097 58.000 -0.175 0.000 1.138 224 F CB 0.473 39.200 39.000 -0.455 0.000 1.068 224 F HN 0.584 nan 8.300 nan 0.000 0.556 225 S N 3.341 118.563 115.700 -0.797 0.000 2.701 225 S HA 0.644 5.112 4.470 -0.004 0.000 0.242 225 S C 0.355 174.335 174.600 -1.035 0.000 1.025 225 S CA 0.042 57.709 58.200 -0.887 0.000 1.016 225 S CB -0.107 62.467 63.200 -1.043 0.000 0.977 225 S HN 1.282 nan 8.310 nan 0.000 0.546 226 G N 0.495 108.508 108.800 -1.312 0.000 2.345 226 G HA2 0.198 4.156 3.960 -0.004 0.000 0.310 226 G HA3 0.198 4.156 3.960 -0.004 0.000 0.310 226 G C -0.051 174.685 174.900 -0.273 0.000 1.476 226 G CA -0.520 44.183 45.100 -0.662 0.000 0.978 226 G HN 0.176 nan 8.290 nan 0.000 0.656 227 L N 0.059 121.342 121.223 0.099 0.000 1.989 227 L HA -0.088 4.250 4.340 -0.004 0.000 0.211 227 L C 2.556 179.495 176.870 0.116 0.000 1.071 227 L CA 1.978 56.940 54.840 0.204 0.000 0.749 227 L CB -0.379 41.803 42.059 0.203 0.000 0.890 227 L HN 0.617 nan 8.230 nan 0.000 0.431 228 D N 0.185 120.633 120.400 0.079 0.000 2.104 228 D HA -0.178 4.459 4.640 -0.004 0.000 0.194 228 D C 2.198 178.592 176.300 0.157 0.000 0.994 228 D CA 1.687 55.779 54.000 0.154 0.000 0.830 228 D CB 0.020 40.912 40.800 0.154 0.000 0.959 228 D HN 0.365 nan 8.370 nan 0.000 0.452 229 A N 0.872 123.702 122.820 0.016 0.000 1.930 229 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 229 A C 2.192 179.540 177.584 -0.393 0.000 1.175 229 A CA 0.772 52.680 52.037 -0.215 0.000 0.627 229 A CB -0.627 18.128 19.000 -0.407 0.000 0.815 229 A HN 0.191 nan 8.150 nan 0.000 0.443 230 L N -0.139 120.961 121.223 -0.205 0.000 2.017 230 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 230 L C 2.233 179.184 176.870 0.136 0.000 1.073 230 L CA 2.259 57.092 54.840 -0.012 0.000 0.745 230 L CB -0.453 41.742 42.059 0.225 0.000 0.894 230 L HN 0.336 nan 8.230 nan 0.000 0.432 231 K N -1.106 119.368 120.400 0.123 0.000 2.057 231 K HA -0.197 4.121 4.320 -0.004 0.000 0.207 231 K C 2.267 178.942 176.600 0.124 0.000 1.049 231 K CA 1.358 57.739 56.287 0.156 0.000 0.931 231 K CB -0.193 32.388 32.500 0.135 0.000 0.714 231 K HN 0.069 nan 8.250 nan 0.000 0.440 232 R N 0.718 121.207 120.500 -0.019 0.000 2.092 232 R HA -0.074 4.264 4.340 -0.004 0.000 0.231 232 R C 1.742 178.034 176.300 -0.014 0.000 1.119 232 R CA 1.653 57.650 56.100 -0.171 0.000 0.970 232 R CB -0.513 29.316 30.300 -0.785 0.000 0.864 232 R HN 0.455 nan 8.270 nan 0.000 0.440 233 H N -1.877 117.146 119.070 -0.077 0.000 2.290 233 H HA -0.236 4.318 4.556 -0.003 0.000 0.298 233 H C 1.674 177.017 175.328 0.025 0.000 1.087 233 H CA 1.257 57.296 56.048 -0.015 0.000 1.291 233 H CB -0.319 29.488 29.762 0.075 0.000 1.369 233 H HN 0.375 nan 8.280 nan 0.000 0.492 234 W N 2.214 123.560 121.300 0.076 0.000 2.342 234 W HA -0.183 4.474 4.660 -0.004 0.000 0.297 234 W C 1.696 178.254 176.519 0.065 0.000 1.213 234 W CA 1.601 58.955 57.345 0.015 0.000 1.251 234 W CB 0.011 29.490 29.460 0.031 0.000 1.136 234 W HN 0.381 nan 8.180 nan 0.000 0.526 235 E N -0.090 120.126 120.200 0.026 0.000 2.028 235 E HA -0.216 4.132 4.350 -0.004 0.000 0.191 235 E C 2.091 178.602 176.600 -0.148 0.000 0.988 235 E CA 1.712 58.077 56.400 -0.058 0.000 0.799 235 E CB -0.692 29.013 29.700 0.009 0.000 0.755 235 E HN 0.020 nan 8.360 nan 0.000 0.447 236 V N 1.047 120.891 119.914 -0.116 0.000 2.252 236 V HA -0.316 3.802 4.120 -0.004 0.000 0.249 236 V C 2.106 178.085 176.094 -0.192 0.000 1.056 236 V CA 2.177 64.398 62.300 -0.132 0.000 1.022 236 V CB -0.635 31.124 31.823 -0.106 0.000 0.641 236 V HN 0.315 nan 8.190 nan 0.000 0.445 237 Y N 2.003 122.087 120.300 -0.361 0.000 2.049 237 Y HA -0.325 4.223 4.550 -0.004 0.000 0.277 237 Y C 2.917 178.474 175.900 -0.572 0.000 1.143 237 Y CA 2.464 60.280 58.100 -0.474 0.000 1.115 237 Y CB -0.490 37.606 38.460 -0.607 0.000 0.975 237 Y HN 0.380 nan 8.280 nan 0.000 0.487 238 S N -0.255 115.002 115.700 -0.739 0.000 2.383 238 S HA -0.247 4.221 4.470 -0.004 0.000 0.229 238 S C 1.747 176.113 174.600 -0.389 0.000 1.030 238 S CA 1.604 59.415 58.200 -0.648 0.000 1.002 238 S CB -0.691 62.139 63.200 -0.617 0.000 0.829 238 S HN 0.675 nan 8.310 nan 0.000 0.467 239 E N 1.806 121.823 120.200 -0.305 0.000 2.072 239 E HA -0.016 4.332 4.350 -0.004 0.000 0.191 239 E C 2.496 178.966 176.600 -0.217 0.000 0.985 239 E CA 0.954 57.233 56.400 -0.201 0.000 0.801 239 E CB -0.423 29.191 29.700 -0.144 0.000 0.750 239 E HN 0.689 nan 8.360 nan 0.000 0.452 240 A N 1.616 124.275 122.820 -0.269 0.000 1.902 240 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 240 A C 2.399 179.817 177.584 -0.277 0.000 1.181 240 A CA 1.696 53.581 52.037 -0.254 0.000 0.623 240 A CB -0.639 18.203 19.000 -0.265 0.000 0.818 240 A HN 0.292 nan 8.150 nan 0.000 0.443 241 A N 0.237 122.820 122.820 -0.395 0.000 1.865 241 A HA -0.109 4.208 4.320 -0.004 0.000 0.217 241 A C 2.066 179.543 177.584 -0.179 0.000 1.191 241 A CA 1.656 53.521 52.037 -0.287 0.000 0.623 241 A CB -0.579 18.156 19.000 -0.442 0.000 0.826 241 A HN 0.427 nan 8.150 nan 0.000 0.444 242 I N -0.269 120.194 120.570 -0.178 0.000 2.163 242 I HA -0.237 3.930 4.170 -0.004 0.000 0.243 242 I C 2.502 178.535 176.117 -0.141 0.000 1.085 242 I CA 2.192 63.417 61.300 -0.126 0.000 1.347 242 I CB -1.214 36.728 38.000 -0.098 0.000 1.044 242 I HN 0.486 nan 8.210 nan 0.000 0.408 243 E N 1.339 121.450 120.200 -0.149 0.000 2.150 243 E HA -0.125 4.223 4.350 -0.004 0.000 0.193 243 E C 1.970 178.468 176.600 -0.171 0.000 0.985 243 E CA 1.453 57.771 56.400 -0.137 0.000 0.814 243 E CB -0.086 29.541 29.700 -0.122 0.000 0.752 243 E HN 0.404 nan 8.360 nan 0.000 0.466 244 A N -0.741 121.941 122.820 -0.230 0.000 2.238 244 A HA 0.364 4.682 4.320 -0.004 0.000 0.208 244 A C 1.691 178.953 177.584 -0.537 0.000 1.177 244 A CA 0.813 52.645 52.037 -0.341 0.000 0.804 244 A CB -0.534 18.274 19.000 -0.319 0.000 0.823 244 A HN 0.485 nan 8.150 nan 0.000 0.482 245 G N -1.072 107.498 108.800 -0.384 0.000 2.141 245 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.242 245 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.242 245 G C -0.046 174.693 174.900 -0.269 0.000 0.982 245 G CA 0.207 45.128 45.100 -0.298 0.000 0.662 245 G HN 0.667 nan 8.290 nan 0.000 0.527 246 H N 0.346 119.365 119.070 -0.086 0.000 2.483 246 H HA 0.533 5.087 4.556 -0.004 0.000 0.338 246 H C 0.082 175.378 175.328 -0.054 0.000 1.152 246 H CA 0.270 56.276 56.048 -0.070 0.000 1.264 246 H CB 1.189 30.887 29.762 -0.107 0.000 1.510 246 H HN 0.097 nan 8.280 nan 0.000 0.530 247 T N 5.098 119.726 114.554 0.123 0.000 2.727 247 T HA 0.218 4.566 4.350 -0.004 0.000 0.298 247 T C -2.130 172.651 174.700 0.135 0.000 0.942 247 T CA -1.241 60.917 62.100 0.097 0.000 0.997 247 T CB 0.281 69.203 68.868 0.090 0.000 0.917 247 T HN 0.291 nan 8.240 nan 0.000 0.487 248 P HA 0.262 nan 4.420 nan 0.000 0.268 248 P C -0.662 176.895 177.300 0.429 0.000 1.204 248 P CA -0.215 63.052 63.100 0.278 0.000 0.768 248 P CB 0.456 32.264 31.700 0.181 0.000 0.842 249 D N 2.205 122.921 120.400 0.528 0.000 2.469 249 D HA 0.138 4.776 4.640 -0.004 0.000 0.251 249 D C 0.845 177.327 176.300 0.304 0.000 1.173 249 D CA -0.559 53.646 54.000 0.342 0.000 0.882 249 D CB 0.731 41.657 40.800 0.210 0.000 1.129 249 D HN -0.020 nan 8.370 nan 0.000 0.549 250 R N 1.729 122.254 120.500 0.042 0.000 2.152 250 R HA -0.038 4.300 4.340 -0.004 0.000 0.232 250 R C 1.195 177.412 176.300 -0.137 0.000 1.117 250 R CA 0.591 56.455 56.100 -0.394 0.000 0.981 250 R CB -0.086 29.858 30.300 -0.593 0.000 0.870 250 R HN 0.360 nan 8.270 nan 0.000 0.451 251 S N 0.181 115.868 115.700 -0.021 0.000 2.507 251 S HA -0.023 4.445 4.470 -0.004 0.000 0.235 251 S C 1.642 176.272 174.600 0.050 0.000 0.988 251 S CA 0.694 58.906 58.200 0.020 0.000 0.944 251 S CB -0.030 63.181 63.200 0.018 0.000 0.762 251 S HN 0.339 nan 8.310 nan 0.000 0.526 252 R N 0.250 120.798 120.500 0.080 0.000 2.161 252 R HA 0.101 4.438 4.340 -0.004 0.000 0.213 252 R C 0.794 177.163 176.300 0.114 0.000 1.055 252 R CA 0.205 56.350 56.100 0.075 0.000 0.996 252 R CB -0.094 30.271 30.300 0.108 0.000 0.901 252 R HN 0.535 nan 8.270 nan 0.000 0.456 253 H N 0.446 119.528 119.070 0.021 0.000 2.975 253 H HA 0.209 4.763 4.556 -0.004 0.000 0.303 253 H C -0.876 174.491 175.328 0.065 0.000 1.023 253 H CA -0.486 55.583 56.048 0.035 0.000 1.473 253 H CB 0.608 30.374 29.762 0.007 0.000 1.498 253 H HN 0.168 nan 8.280 nan 0.000 0.549 254 A N 5.061 127.943 122.820 0.104 0.000 2.337 254 A HA 0.543 4.861 4.320 -0.004 0.000 0.329 254 A C -1.023 176.407 177.584 -0.257 0.000 1.146 254 A CA -0.634 51.365 52.037 -0.063 0.000 0.800 254 A CB 1.457 20.472 19.000 0.025 0.000 1.220 254 A HN 0.504 nan 8.150 nan 0.000 0.472 255 V N 1.422 121.047 119.914 -0.482 0.000 2.577 255 V HA 0.461 4.579 4.120 -0.004 0.000 0.303 255 V C 0.269 176.116 176.094 -0.411 0.000 1.042 255 V CA -0.578 61.368 62.300 -0.589 0.000 0.872 255 V CB 1.767 32.920 31.823 -1.116 0.000 0.998 255 V HN 0.910 nan 8.190 nan 0.000 0.423 256 S N 4.503 120.072 115.700 -0.217 0.000 2.465 256 S HA 0.530 4.997 4.470 -0.004 0.000 0.279 256 S C -0.638 173.898 174.600 -0.106 0.000 1.201 256 S CA -0.289 57.887 58.200 -0.039 0.000 1.053 256 S CB -0.080 63.196 63.200 0.126 0.000 0.953 256 S HN 0.764 nan 8.310 nan 0.000 0.488 257 H N 2.146 121.291 119.070 0.125 0.000 2.851 257 H HA 0.270 4.824 4.556 -0.003 0.000 0.372 257 H C -0.422 175.041 175.328 0.225 0.000 1.158 257 H CA -0.548 55.601 56.048 0.168 0.000 1.159 257 H CB 1.764 31.538 29.762 0.020 0.000 1.757 257 H HN 0.457 nan 8.280 nan 0.000 0.546 258 T N 2.782 117.551 114.554 0.358 0.000 2.834 258 T HA 0.302 4.650 4.350 -0.004 0.000 0.298 258 T C 0.168 174.966 174.700 0.164 0.000 0.966 258 T CA -0.269 61.919 62.100 0.146 0.000 1.141 258 T CB -0.050 68.484 68.868 -0.557 0.000 0.905 258 T HN 0.191 nan 8.240 nan 0.000 0.535 259 V N 4.453 124.504 119.914 0.229 0.000 2.733 259 V HA 0.664 4.782 4.120 -0.004 0.000 0.306 259 V C -0.965 175.293 176.094 0.273 0.000 1.084 259 V CA -1.035 61.379 62.300 0.191 0.000 0.905 259 V CB 1.811 33.703 31.823 0.115 0.000 1.010 259 V HN 0.837 nan 8.190 nan 0.000 0.424 260 F N 3.900 123.899 119.950 0.082 0.000 2.588 260 F HA 0.739 5.264 4.527 -0.004 0.000 0.314 260 F C -0.761 175.062 175.800 0.038 0.000 1.134 260 F CA -0.410 57.640 58.000 0.083 0.000 0.961 260 F CB 1.655 40.759 39.000 0.173 0.000 1.239 260 F HN 0.688 nan 8.300 nan 0.000 0.448 261 C N 5.276 124.206 119.300 -0.618 0.000 2.441 261 C HA 0.992 5.450 4.460 -0.004 0.000 0.318 261 C C -0.502 174.258 174.990 -0.382 0.000 1.222 261 C CA 0.186 59.002 59.018 -0.337 0.000 1.474 261 C CB 0.015 27.583 27.740 -0.288 0.000 2.125 261 C HN 1.090 nan 8.230 nan 0.000 0.479 262 A N 4.061 126.835 122.820 -0.077 0.000 2.552 262 A HA 0.602 4.919 4.320 -0.004 0.000 0.288 262 A C 0.437 178.025 177.584 0.006 0.000 1.193 262 A CA -0.171 51.865 52.037 -0.002 0.000 0.713 262 A CB 0.618 19.724 19.000 0.178 0.000 1.305 262 A HN 0.693 nan 8.150 nan 0.000 0.424 263 D N 0.390 120.801 120.400 0.018 0.000 2.149 263 D HA -0.024 4.614 4.640 -0.004 0.000 0.198 263 D C 1.056 177.365 176.300 0.016 0.000 0.990 263 D CA 2.402 56.407 54.000 0.009 0.000 0.839 263 D CB -0.096 40.712 40.800 0.012 0.000 0.948 263 D HN 0.764 nan 8.370 nan 0.000 0.460 264 T N -2.762 111.814 114.554 0.036 0.000 2.916 264 T HA 0.294 4.642 4.350 -0.004 0.000 0.292 264 T C 0.478 175.208 174.700 0.050 0.000 1.055 264 T CA -0.903 61.218 62.100 0.035 0.000 1.009 264 T CB 2.289 71.177 68.868 0.033 0.000 1.118 264 T HN -0.372 nan 8.240 nan 0.000 0.497 265 D N 0.428 120.852 120.400 0.040 0.000 2.133 265 D HA -0.108 4.530 4.640 -0.004 0.000 0.195 265 D C 1.803 178.137 176.300 0.058 0.000 0.997 265 D CA 1.335 55.364 54.000 0.047 0.000 0.840 265 D CB -0.006 40.812 40.800 0.030 0.000 0.947 265 D HN 0.710 nan 8.370 nan 0.000 0.452 266 K N 0.433 120.861 120.400 0.047 0.000 2.025 266 K HA -0.193 4.125 4.320 -0.004 0.000 0.207 266 K C 1.968 178.604 176.600 0.061 0.000 1.049 266 K CA 1.227 57.541 56.287 0.045 0.000 0.933 266 K CB 0.084 32.604 32.500 0.034 0.000 0.714 266 K HN -0.112 nan 8.250 nan 0.000 0.438 267 E N 0.632 120.877 120.200 0.074 0.000 2.047 267 E HA -0.121 4.227 4.350 -0.004 0.000 0.191 267 E C 1.666 178.357 176.600 0.151 0.000 0.987 267 E CA 1.562 58.022 56.400 0.100 0.000 0.799 267 E CB -0.316 29.445 29.700 0.101 0.000 0.752 267 E HN 0.372 nan 8.360 nan 0.000 0.449 268 A N 1.278 124.211 122.820 0.189 0.000 1.869 268 A HA -0.361 3.957 4.320 -0.004 0.000 0.218 268 A C 2.234 179.930 177.584 0.188 0.000 1.203 268 A CA 2.655 54.870 52.037 0.296 0.000 0.638 268 A CB -0.897 18.252 19.000 0.247 0.000 0.831 268 A HN 0.340 nan 8.150 nan 0.000 0.450 269 K N -0.621 119.847 120.400 0.113 0.000 2.026 269 K HA -0.196 4.122 4.320 -0.004 0.000 0.208 269 K C 2.353 178.968 176.600 0.025 0.000 1.048 269 K CA 1.607 57.931 56.287 0.061 0.000 0.929 269 K CB -0.256 32.270 32.500 0.043 0.000 0.713 269 K HN 0.441 nan 8.250 nan 0.000 0.439 270 R N 0.694 121.213 120.500 0.031 0.000 2.080 270 R HA -0.135 4.203 4.340 -0.004 0.000 0.236 270 R C 2.345 178.636 176.300 -0.016 0.000 1.137 270 R CA 1.813 57.922 56.100 0.015 0.000 0.943 270 R CB -0.397 29.921 30.300 0.029 0.000 0.846 270 R HN 0.274 nan 8.270 nan 0.000 0.431 271 L N 0.281 121.489 121.223 -0.025 0.000 2.079 271 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 271 L C 2.446 179.156 176.870 -0.265 0.000 1.081 271 L CA 0.947 55.719 54.840 -0.113 0.000 0.752 271 L CB -0.287 41.723 42.059 -0.083 0.000 0.896 271 L HN 0.125 nan 8.230 nan 0.000 0.433 272 V N -0.838 118.904 119.914 -0.288 0.000 2.270 272 V HA -0.271 3.847 4.120 -0.004 0.000 0.245 272 V C 2.543 178.589 176.094 -0.080 0.000 1.043 272 V CA 1.449 63.625 62.300 -0.207 0.000 1.014 272 V CB -0.355 31.424 31.823 -0.073 0.000 0.645 272 V HN 0.340 nan 8.190 nan 0.000 0.447 273 M N -0.213 119.363 119.600 -0.041 0.000 2.117 273 M HA -0.151 4.327 4.480 -0.004 0.000 0.262 273 M C 1.909 178.202 176.300 -0.010 0.000 1.065 273 M CA 1.746 57.038 55.300 -0.014 0.000 1.114 273 M CB -1.026 31.569 32.600 -0.008 0.000 1.361 273 M HN 0.468 nan 8.290 nan 0.000 0.408 274 E N -0.999 119.187 120.200 -0.024 0.000 2.498 274 E HA 0.255 4.603 4.350 -0.004 0.000 0.203 274 E C 1.048 177.623 176.600 -0.042 0.000 1.013 274 E CA -0.147 56.243 56.400 -0.017 0.000 0.927 274 E CB 0.469 30.161 29.700 -0.014 0.000 1.012 274 E HN 0.407 nan 8.360 nan 0.000 0.482 275 G N 1.211 109.966 108.800 -0.075 0.000 2.938 275 G HA2 0.206 4.164 3.960 -0.004 0.000 0.258 275 G HA3 0.206 4.164 3.960 -0.004 0.000 0.258 275 G C -2.015 172.770 174.900 -0.192 0.000 1.356 275 G CA -1.177 43.833 45.100 -0.150 0.000 1.052 275 G HN -0.249 nan 8.290 nan 0.000 0.550 276 P HA -0.155 nan 4.420 nan 0.000 0.217 276 P C 1.907 179.107 177.300 -0.167 0.000 1.158 276 P CA 1.199 64.079 63.100 -0.366 0.000 0.887 276 P CB 0.085 31.273 31.700 -0.855 0.000 0.792 277 I N -1.120 119.313 120.570 -0.229 0.000 2.142 277 I HA -0.193 3.975 4.170 -0.004 0.000 0.240 277 I C 2.580 178.668 176.117 -0.050 0.000 1.078 277 I CA 1.981 63.084 61.300 -0.328 0.000 1.343 277 I CB -1.348 36.503 38.000 -0.248 0.000 1.046 277 I HN 0.002 nan 8.210 nan 0.000 0.405 278 G N -0.378 108.424 108.800 0.004 0.000 2.422 278 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.218 278 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.218 278 G C 1.659 176.610 174.900 0.084 0.000 1.146 278 G CA 0.731 45.873 45.100 0.069 0.000 0.769 278 G HN 0.369 nan 8.290 nan 0.000 0.547 279 Y N 0.581 120.856 120.300 -0.041 0.000 2.128 279 Y HA -0.221 4.327 4.550 -0.004 0.000 0.284 279 Y C 2.894 178.780 175.900 -0.023 0.000 1.154 279 Y CA 1.630 59.721 58.100 -0.015 0.000 1.149 279 Y CB -0.713 37.737 38.460 -0.015 0.000 0.976 279 Y HN 0.255 nan 8.280 nan 0.000 0.505 280 C N -0.171 119.113 119.300 -0.026 0.000 2.446 280 C HA -0.179 4.279 4.460 -0.004 0.000 0.277 280 C C 2.592 177.241 174.990 -0.569 0.000 1.275 280 C CA 1.161 59.941 59.018 -0.396 0.000 1.727 280 C CB -1.898 25.685 27.740 -0.262 0.000 2.010 280 C HN 0.610 nan 8.230 nan 0.000 0.486 281 F N 1.267 120.992 119.950 -0.375 0.000 2.146 281 F HA -0.057 4.468 4.527 -0.003 0.000 0.298 281 F C 2.562 178.160 175.800 -0.337 0.000 1.096 281 F CA 2.234 60.005 58.000 -0.382 0.000 1.275 281 F CB -0.416 38.446 39.000 -0.230 0.000 1.008 281 F HN 0.333 nan 8.300 nan 0.000 0.480 282 E N -0.430 119.709 120.200 -0.102 0.000 2.072 282 E HA -0.133 4.215 4.350 -0.004 0.000 0.190 282 E C 2.306 178.784 176.600 -0.203 0.000 0.982 282 E CA 0.588 56.912 56.400 -0.126 0.000 0.803 282 E CB -0.058 29.593 29.700 -0.082 0.000 0.755 282 E HN 0.254 nan 8.360 nan 0.000 0.453 283 R N -0.546 119.761 120.500 -0.322 0.000 2.115 283 R HA -0.075 4.263 4.340 -0.004 0.000 0.226 283 R C 1.458 177.649 176.300 -0.182 0.000 1.100 283 R CA 1.119 57.058 56.100 -0.267 0.000 0.980 283 R CB -0.035 30.044 30.300 -0.368 0.000 0.875 283 R HN 0.321 nan 8.270 nan 0.000 0.445 284 Y N -0.879 119.091 120.300 -0.549 0.000 3.012 284 Y HA 0.204 4.752 4.550 -0.004 0.000 0.236 284 Y C 1.816 177.352 175.900 -0.606 0.000 1.017 284 Y CA -0.043 57.668 58.100 -0.649 0.000 1.364 284 Y CB -0.165 37.506 38.460 -1.316 0.000 1.491 284 Y HN -0.230 nan 8.280 nan 0.000 0.435 285 L N 0.287 120.962 121.223 -0.913 0.000 2.095 285 L HA -0.101 4.237 4.340 -0.004 0.000 0.204 285 L C 2.144 178.498 176.870 -0.860 0.000 1.080 285 L CA 1.362 55.511 54.840 -1.152 0.000 0.759 285 L CB -0.442 40.621 42.059 -1.659 0.000 0.914 285 L HN 0.281 nan 8.230 nan 0.000 0.439 286 I N 0.157 120.422 120.570 -0.509 0.000 2.118 286 I HA -0.243 3.925 4.170 -0.004 0.000 0.241 286 I C -0.354 175.724 176.117 -0.065 0.000 1.070 286 I CA 1.701 62.897 61.300 -0.172 0.000 1.327 286 I CB -1.431 36.542 38.000 -0.045 0.000 1.034 286 I HN 0.198 nan 8.210 nan 0.000 0.405 287 P HA -0.149 nan 4.420 nan 0.000 0.215 287 P C 1.828 179.121 177.300 -0.011 0.000 1.153 287 P CA 1.579 64.643 63.100 -0.060 0.000 0.853 287 P CB -0.016 31.634 31.700 -0.083 0.000 0.788 288 I N -2.315 118.217 120.570 -0.065 0.000 2.113 288 I HA -0.245 3.923 4.170 -0.004 0.000 0.238 288 I C 2.256 178.591 176.117 0.364 0.000 1.070 288 I CA 1.438 62.811 61.300 0.121 0.000 1.332 288 I CB -0.932 37.015 38.000 -0.089 0.000 1.044 288 I HN -0.013 nan 8.210 nan 0.000 0.402 289 W N 1.327 122.634 121.300 0.012 0.000 2.304 289 W HA -0.206 4.452 4.660 -0.004 0.000 0.315 289 W C 2.854 179.432 176.519 0.099 0.000 1.233 289 W CA 1.169 58.566 57.345 0.087 0.000 1.261 289 W CB -1.057 28.489 29.460 0.143 0.000 1.150 289 W HN 0.076 nan 8.180 nan 0.000 0.494 290 R N -0.055 120.624 120.500 0.298 0.000 2.080 290 R HA -0.176 4.162 4.340 -0.004 0.000 0.236 290 R C 2.412 178.749 176.300 0.062 0.000 1.137 290 R CA 1.882 58.072 56.100 0.150 0.000 0.943 290 R CB -0.585 29.768 30.300 0.088 0.000 0.846 290 R HN 0.078 nan 8.270 nan 0.000 0.431 291 R N -0.529 119.979 120.500 0.013 0.000 2.091 291 R HA -0.144 4.194 4.340 -0.004 0.000 0.238 291 R C 1.207 177.304 176.300 -0.339 0.000 1.136 291 R CA 1.613 57.593 56.100 -0.200 0.000 0.959 291 R CB -0.083 30.030 30.300 -0.312 0.000 0.856 291 R HN 0.177 nan 8.270 nan 0.000 0.437 292 F N -0.351 119.602 119.950 0.005 0.000 2.660 292 F HA 0.291 4.816 4.527 -0.003 0.000 0.302 292 F C 1.233 177.021 175.800 -0.020 0.000 1.103 292 F CA 0.432 58.418 58.000 -0.024 0.000 1.340 292 F CB 0.879 39.839 39.000 -0.066 0.000 1.048 292 F HN 0.223 nan 8.300 nan 0.000 0.551 293 G N 0.935 109.796 108.800 0.101 0.000 2.273 293 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.280 293 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.280 293 G C 0.833 175.767 174.900 0.056 0.000 1.047 293 G CA 0.456 45.594 45.100 0.064 0.000 0.869 293 G HN 0.429 nan 8.290 nan 0.000 0.502 294 M N -0.964 118.666 119.600 0.051 0.000 2.561 294 M HA 0.367 4.845 4.480 -0.004 0.000 0.238 294 M C 2.223 178.400 176.300 -0.205 0.000 1.131 294 M CA 0.741 55.995 55.300 -0.076 0.000 1.046 294 M CB 0.155 32.522 32.600 -0.388 0.000 1.532 294 M HN 0.358 nan 8.290 nan 0.000 0.497 295 M N -0.791 118.793 119.600 -0.027 0.000 2.333 295 M HA 0.044 4.522 4.480 -0.004 0.000 0.257 295 M C 0.384 176.660 176.300 -0.039 0.000 1.078 295 M CA 0.026 55.356 55.300 0.049 0.000 1.005 295 M CB 0.201 33.048 32.600 0.411 0.000 1.444 295 M HN 0.035 nan 8.290 nan 0.000 0.496 296 D N 0.954 121.294 120.400 -0.099 0.000 2.144 296 D HA -0.106 4.532 4.640 -0.004 0.000 0.199 296 D C 2.011 178.237 176.300 -0.124 0.000 0.984 296 D CA 1.559 55.510 54.000 -0.082 0.000 0.834 296 D CB -0.290 40.464 40.800 -0.077 0.000 0.955 296 D HN 0.438 nan 8.370 nan 0.000 0.465 297 G N -0.288 108.350 108.800 -0.270 0.000 2.404 297 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.215 297 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.215 297 G C 1.467 176.304 174.900 -0.106 0.000 1.174 297 G CA 0.496 45.434 45.100 -0.271 0.000 0.780 297 G HN 0.349 nan 8.290 nan 0.000 0.537 298 Y N 1.150 121.471 120.300 0.035 0.000 2.181 298 Y HA -0.025 4.523 4.550 -0.004 0.000 0.288 298 Y C 3.269 179.323 175.900 0.256 0.000 1.146 298 Y CA 0.407 58.606 58.100 0.165 0.000 1.164 298 Y CB -0.264 38.361 38.460 0.274 0.000 0.982 298 Y HN 0.271 nan 8.280 nan 0.000 0.515 299 A N 0.860 123.868 122.820 0.312 0.000 1.865 299 A HA -0.281 4.037 4.320 -0.004 0.000 0.217 299 A C 2.210 179.862 177.584 0.113 0.000 1.191 299 A CA 2.157 54.288 52.037 0.157 0.000 0.623 299 A CB -0.758 18.266 19.000 0.040 0.000 0.826 299 A HN 0.461 nan 8.150 nan 0.000 0.444 300 K N -0.569 119.872 120.400 0.068 0.000 2.032 300 K HA -0.240 4.078 4.320 -0.004 0.000 0.209 300 K C 1.456 178.107 176.600 0.084 0.000 1.048 300 K CA 1.899 58.213 56.287 0.045 0.000 0.927 300 K CB -0.358 32.140 32.500 -0.002 0.000 0.712 300 K HN 0.365 nan 8.250 nan 0.000 0.441 301 D N 0.360 120.834 120.400 0.123 0.000 2.133 301 D HA -0.174 4.464 4.640 -0.004 0.000 0.195 301 D C 1.646 178.048 176.300 0.170 0.000 0.997 301 D CA 1.725 55.817 54.000 0.154 0.000 0.840 301 D CB -0.172 40.753 40.800 0.208 0.000 0.947 301 D HN 0.442 nan 8.370 nan 0.000 0.452 302 A N -0.608 122.350 122.820 0.231 0.000 2.195 302 A HA 0.427 4.745 4.320 -0.004 0.000 0.210 302 A C 1.647 179.327 177.584 0.160 0.000 1.165 302 A CA 0.982 53.163 52.037 0.241 0.000 0.806 302 A CB -0.042 19.230 19.000 0.454 0.000 0.847 302 A HN 0.257 nan 8.150 nan 0.000 0.482 303 G N -0.043 108.824 108.800 0.111 0.000 2.225 303 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.264 303 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.264 303 G C 0.098 175.010 174.900 0.021 0.000 1.060 303 G CA 0.544 45.678 45.100 0.056 0.000 0.833 303 G HN 1.400 nan 8.290 nan 0.000 0.498 304 I N -3.862 116.702 120.570 -0.011 0.000 3.133 304 I HA 0.819 4.987 4.170 -0.004 0.000 0.311 304 I C -0.281 175.775 176.117 -0.101 0.000 1.072 304 I CA -1.600 59.640 61.300 -0.100 0.000 1.015 304 I CB 1.719 39.558 38.000 -0.269 0.000 1.233 304 I HN -0.053 nan 8.210 nan 0.000 0.473 305 D N 2.551 122.881 120.400 -0.117 0.000 2.264 305 D HA 0.299 4.937 4.640 -0.004 0.000 0.250 305 D C -1.842 174.387 176.300 -0.118 0.000 1.113 305 D CA -1.958 51.987 54.000 -0.091 0.000 0.871 305 D CB 2.013 42.770 40.800 -0.072 0.000 1.167 305 D HN 0.301 nan 8.370 nan 0.000 0.447 306 P HA -0.207 nan 4.420 nan 0.000 0.217 306 P C 1.610 178.887 177.300 -0.039 0.000 1.151 306 P CA 1.254 64.331 63.100 -0.037 0.000 0.849 306 P CB -0.013 31.685 31.700 -0.003 0.000 0.787 307 V N -2.089 117.797 119.914 -0.046 0.000 2.453 307 V HA -0.232 3.885 4.120 -0.004 0.000 0.252 307 V C 1.216 177.274 176.094 -0.060 0.000 1.068 307 V CA 2.351 64.627 62.300 -0.040 0.000 1.070 307 V CB -1.742 30.059 31.823 -0.038 0.000 0.664 307 V HN 0.006 nan 8.190 nan 0.000 0.461 308 D N 1.175 121.508 120.400 -0.112 0.000 2.328 308 D HA 0.434 5.071 4.640 -0.004 0.000 0.221 308 D C 0.913 177.079 176.300 -0.224 0.000 1.072 308 D CA 0.792 54.704 54.000 -0.148 0.000 0.850 308 D CB -0.034 40.663 40.800 -0.170 0.000 0.922 308 D HN 0.686 nan 8.370 nan 0.000 0.516 309 A N 1.757 124.460 122.820 -0.195 0.000 2.539 309 A HA 0.324 4.642 4.320 -0.004 0.000 0.306 309 A C -0.025 177.608 177.584 0.081 0.000 1.392 309 A CA -0.557 51.410 52.037 -0.116 0.000 1.060 309 A CB -0.189 18.857 19.000 0.077 0.000 1.134 309 A HN 0.121 nan 8.150 nan 0.000 0.542 310 D N 1.732 122.188 120.400 0.093 0.000 2.588 310 D HA 0.268 4.906 4.640 -0.004 0.000 0.268 310 D C 1.008 177.343 176.300 0.058 0.000 1.176 310 D CA -0.839 53.202 54.000 0.068 0.000 1.080 310 D CB 0.109 40.927 40.800 0.030 0.000 1.186 310 D HN 0.144 nan 8.370 nan 0.000 0.619 311 L N 0.027 121.244 121.223 -0.010 0.000 1.989 311 L HA -0.109 4.229 4.340 -0.004 0.000 0.211 311 L C 2.162 178.942 176.870 -0.150 0.000 1.071 311 L CA 2.246 57.029 54.840 -0.095 0.000 0.749 311 L CB -1.059 40.972 42.059 -0.046 0.000 0.890 311 L HN 0.736 nan 8.230 nan 0.000 0.431 312 E N -1.487 118.676 120.200 -0.061 0.000 2.153 312 E HA -0.303 4.045 4.350 -0.004 0.000 0.194 312 E C 2.168 178.724 176.600 -0.075 0.000 0.988 312 E CA 1.346 57.708 56.400 -0.062 0.000 0.811 312 E CB -0.391 29.303 29.700 -0.010 0.000 0.746 312 E HN 0.541 nan 8.360 nan 0.000 0.466 313 F N 1.069 120.931 119.950 -0.148 0.000 2.134 313 F HA -0.136 4.389 4.527 -0.004 0.000 0.299 313 F C 1.711 177.360 175.800 -0.253 0.000 1.097 313 F CA 1.299 59.214 58.000 -0.142 0.000 1.264 313 F CB -0.170 38.778 39.000 -0.086 0.000 1.001 313 F HN -0.000 nan 8.300 nan 0.000 0.479 314 L N -0.601 120.262 121.223 -0.600 0.000 2.056 314 L HA -0.190 4.148 4.340 -0.004 0.000 0.207 314 L C 2.405 178.552 176.870 -1.204 0.000 1.078 314 L CA 0.984 55.167 54.840 -1.093 0.000 0.749 314 L CB -0.852 40.412 42.059 -1.324 0.000 0.901 314 L HN 0.018 nan 8.230 nan 0.000 0.433 315 V N -0.245 119.164 119.914 -0.842 0.000 2.343 315 V HA -0.285 3.833 4.120 -0.004 0.000 0.247 315 V C 1.952 177.894 176.094 -0.253 0.000 1.051 315 V CA 1.906 63.961 62.300 -0.408 0.000 1.036 315 V CB -0.501 31.233 31.823 -0.148 0.000 0.654 315 V HN 0.450 nan 8.190 nan 0.000 0.451 316 D N -0.463 119.771 120.400 -0.277 0.000 2.277 316 D HA -0.045 4.593 4.640 -0.004 0.000 0.208 316 D C 1.759 177.921 176.300 -0.230 0.000 0.962 316 D CA 0.886 54.774 54.000 -0.186 0.000 0.865 316 D CB -0.065 40.662 40.800 -0.123 0.000 0.939 316 D HN 0.503 nan 8.370 nan 0.000 0.510 317 N N -0.668 117.773 118.700 -0.432 0.000 2.297 317 N HA 0.042 4.780 4.740 -0.004 0.000 0.208 317 N C 1.342 176.671 175.510 -0.303 0.000 1.176 317 N CA 0.169 52.977 53.050 -0.403 0.000 0.882 317 N CB 1.911 39.980 38.487 -0.696 0.000 1.134 317 N HN -0.003 nan 8.380 nan 0.000 0.489 318 V N 0.525 120.201 119.914 -0.397 0.000 2.948 318 V HA 0.257 4.375 4.120 -0.004 0.000 0.234 318 V C 0.571 176.716 176.094 0.084 0.000 1.205 318 V CA 0.128 62.308 62.300 -0.201 0.000 1.234 318 V CB 0.241 31.716 31.823 -0.580 0.000 1.020 318 V HN 0.014 nan 8.190 nan 0.000 0.491 319 F N 1.154 121.036 119.950 -0.114 0.000 2.506 319 F HA 0.240 4.765 4.527 -0.003 0.000 0.351 319 F C 0.281 176.072 175.800 -0.015 0.000 1.136 319 F CA -0.369 57.617 58.000 -0.023 0.000 1.298 319 F CB 0.472 39.432 39.000 -0.068 0.000 1.145 319 F HN 0.052 nan 8.300 nan 0.000 0.593 320 L N 4.581 125.919 121.223 0.191 0.000 2.375 320 L HA 0.283 4.621 4.340 -0.004 0.000 0.276 320 L C -0.725 176.216 176.870 0.117 0.000 1.162 320 L CA -0.327 54.554 54.840 0.069 0.000 0.991 320 L CB -0.195 41.834 42.059 -0.050 0.000 1.315 320 L HN 0.279 nan 8.230 nan 0.000 0.431 321 V N 1.781 121.774 119.914 0.133 0.000 2.656 321 V HA 0.972 5.090 4.120 -0.004 0.000 0.307 321 V C 0.387 176.548 176.094 0.111 0.000 1.051 321 V CA -0.411 61.994 62.300 0.174 0.000 0.893 321 V CB 1.709 33.667 31.823 0.227 0.000 0.999 321 V HN 0.837 nan 8.190 nan 0.000 0.426 322 G N 2.500 111.369 108.800 0.115 0.000 2.356 322 G HA2 0.362 4.320 3.960 -0.004 0.000 0.288 322 G HA3 0.362 4.320 3.960 -0.004 0.000 0.288 322 G C -0.456 174.471 174.900 0.044 0.000 1.302 322 G CA -0.162 44.980 45.100 0.070 0.000 0.887 322 G HN 1.186 nan 8.290 nan 0.000 0.521 323 S N 0.025 115.738 115.700 0.021 0.000 2.580 323 S HA 0.411 4.879 4.470 -0.004 0.000 0.266 323 S C -1.148 173.435 174.600 -0.028 0.000 1.354 323 S CA 0.192 58.390 58.200 -0.004 0.000 1.008 323 S CB 1.446 64.643 63.200 -0.005 0.000 0.898 323 S HN 0.343 nan 8.310 nan 0.000 0.555 324 P HA -0.109 nan 4.420 nan 0.000 0.217 324 P C 0.698 177.962 177.300 -0.061 0.000 1.148 324 P CA 1.578 64.639 63.100 -0.065 0.000 0.828 324 P CB -0.077 31.582 31.700 -0.069 0.000 0.783 325 D N -1.932 118.439 120.400 -0.048 0.000 2.103 325 D HA -0.102 4.535 4.640 -0.004 0.000 0.199 325 D C 1.809 178.083 176.300 -0.044 0.000 0.978 325 D CA 1.356 55.327 54.000 -0.048 0.000 0.829 325 D CB -0.376 40.402 40.800 -0.037 0.000 0.981 325 D HN 0.021 nan 8.370 nan 0.000 0.464 326 T N -0.525 114.011 114.554 -0.030 0.000 2.720 326 T HA -0.139 4.209 4.350 -0.004 0.000 0.268 326 T C 2.026 176.708 174.700 -0.031 0.000 1.037 326 T CA 0.850 62.936 62.100 -0.023 0.000 1.144 326 T CB -0.321 68.543 68.868 -0.006 0.000 0.864 326 T HN -0.027 nan 8.240 nan 0.000 0.444 327 V N 1.574 121.466 119.914 -0.036 0.000 2.307 327 V HA -0.180 3.937 4.120 -0.004 0.000 0.245 327 V C 2.783 178.833 176.094 -0.072 0.000 1.045 327 V CA 2.024 64.297 62.300 -0.044 0.000 1.024 327 V CB -1.233 30.564 31.823 -0.044 0.000 0.651 327 V HN 0.538 nan 8.190 nan 0.000 0.449 328 T N -0.203 114.298 114.554 -0.087 0.000 2.653 328 T HA -0.305 4.043 4.350 -0.004 0.000 0.268 328 T C 1.782 176.409 174.700 -0.122 0.000 1.035 328 T CA 2.143 64.171 62.100 -0.120 0.000 1.154 328 T CB -0.293 68.507 68.868 -0.114 0.000 0.862 328 T HN 0.589 nan 8.240 nan 0.000 0.441 329 E N 0.621 120.770 120.200 -0.085 0.000 2.047 329 E HA -0.071 4.277 4.350 -0.004 0.000 0.191 329 E C 2.429 178.993 176.600 -0.060 0.000 0.987 329 E CA 0.880 57.238 56.400 -0.070 0.000 0.799 329 E CB -0.041 29.631 29.700 -0.046 0.000 0.752 329 E HN 0.434 nan 8.360 nan 0.000 0.449 330 K N 0.420 120.790 120.400 -0.049 0.000 2.032 330 K HA -0.174 4.144 4.320 -0.004 0.000 0.209 330 K C 2.150 178.725 176.600 -0.042 0.000 1.048 330 K CA 1.286 57.551 56.287 -0.036 0.000 0.927 330 K CB -0.186 32.294 32.500 -0.033 0.000 0.712 330 K HN 0.149 nan 8.250 nan 0.000 0.441 331 I N 1.401 121.925 120.570 -0.077 0.000 2.202 331 I HA -0.268 3.900 4.170 -0.004 0.000 0.242 331 I C 1.956 177.986 176.117 -0.145 0.000 1.091 331 I CA 0.922 62.167 61.300 -0.092 0.000 1.368 331 I CB -0.358 37.551 38.000 -0.151 0.000 1.058 331 I HN 0.171 nan 8.210 nan 0.000 0.410 332 N N 1.247 119.817 118.700 -0.217 0.000 2.149 332 N HA -0.176 4.562 4.740 -0.004 0.000 0.188 332 N C 1.884 177.367 175.510 -0.045 0.000 1.019 332 N CA 1.688 54.614 53.050 -0.206 0.000 0.857 332 N CB -0.384 37.982 38.487 -0.202 0.000 0.997 332 N HN 0.378 nan 8.380 nan 0.000 0.426 333 A N 1.181 123.988 122.820 -0.021 0.000 1.908 333 A HA -0.077 4.241 4.320 -0.004 0.000 0.218 333 A C 2.416 180.038 177.584 0.065 0.000 1.181 333 A CA 0.951 53.002 52.037 0.022 0.000 0.627 333 A CB -0.731 18.282 19.000 0.021 0.000 0.818 333 A HN 0.233 nan 8.150 nan 0.000 0.445 334 L N -2.147 119.126 121.223 0.084 0.000 2.083 334 L HA -0.159 4.179 4.340 -0.004 0.000 0.209 334 L C 2.456 179.382 176.870 0.095 0.000 1.083 334 L CA 1.069 55.988 54.840 0.132 0.000 0.752 334 L CB -0.480 41.694 42.059 0.191 0.000 0.899 334 L HN 0.355 nan 8.230 nan 0.000 0.433 335 F N 0.622 120.443 119.950 -0.215 0.000 2.102 335 F HA -0.208 4.317 4.527 -0.004 0.000 0.298 335 F C 2.692 178.416 175.800 -0.126 0.000 1.105 335 F CA 1.291 59.140 58.000 -0.252 0.000 1.239 335 F CB -0.482 38.321 39.000 -0.330 0.000 0.991 335 F HN 0.094 nan 8.300 nan 0.000 0.474 336 E N 0.019 120.277 120.200 0.097 0.000 2.085 336 E HA -0.226 4.122 4.350 -0.004 0.000 0.194 336 E C 2.405 179.029 176.600 0.041 0.000 0.994 336 E CA 1.379 57.808 56.400 0.049 0.000 0.801 336 E CB -0.732 28.990 29.700 0.036 0.000 0.743 336 E HN 0.399 nan 8.360 nan 0.000 0.453 337 A N 1.242 124.097 122.820 0.057 0.000 1.929 337 A HA -0.097 4.221 4.320 -0.004 0.000 0.216 337 A C 2.347 179.973 177.584 0.070 0.000 1.176 337 A CA 2.097 54.178 52.037 0.073 0.000 0.628 337 A CB -0.370 18.693 19.000 0.105 0.000 0.816 337 A HN 0.382 nan 8.150 nan 0.000 0.444 338 T N -6.447 108.135 114.554 0.047 0.000 2.985 338 T HA 0.458 4.806 4.350 -0.004 0.000 0.254 338 T C 1.355 176.032 174.700 -0.037 0.000 1.021 338 T CA 1.067 63.200 62.100 0.054 0.000 0.957 338 T CB 0.701 69.652 68.868 0.139 0.000 1.047 338 T HN 1.643 nan 8.240 nan 0.000 0.511 339 G N 0.696 109.412 108.800 -0.141 0.000 2.232 339 G HA2 0.268 4.226 3.960 -0.004 0.000 0.226 339 G HA3 0.268 4.226 3.960 -0.004 0.000 0.226 339 G C 1.086 175.647 174.900 -0.564 0.000 0.996 339 G CA 0.296 45.246 45.100 -0.250 0.000 0.626 339 G HN 1.797 nan 8.290 nan 0.000 0.509 340 G N -1.092 107.186 108.800 -0.870 0.000 2.527 340 G HA2 0.365 4.323 3.960 -0.004 0.000 0.227 340 G HA3 0.365 4.323 3.960 -0.004 0.000 0.227 340 G C -0.058 174.226 174.900 -1.027 0.000 1.291 340 G CA 0.882 44.719 45.100 -2.106 0.000 0.904 340 G HN 2.323 nan 8.290 nan 0.000 0.577 341 W N -3.658 117.091 121.300 -0.918 0.000 2.926 341 W HA 0.646 5.303 4.660 -0.003 0.000 0.361 341 W C 0.744 177.206 176.519 -0.095 0.000 1.195 341 W CA 0.037 57.156 57.345 -0.377 0.000 1.177 341 W CB 0.452 29.689 29.460 -0.372 0.000 1.453 341 W HN 1.450 nan 8.180 nan 0.000 0.571 342 G N -0.208 108.751 108.800 0.265 0.000 2.459 342 G HA2 0.355 4.313 3.960 -0.004 0.000 0.213 342 G HA3 0.355 4.313 3.960 -0.004 0.000 0.213 342 G C -0.225 174.839 174.900 0.273 0.000 1.155 342 G CA 1.038 46.256 45.100 0.196 0.000 0.811 342 G HN 0.417 nan 8.290 nan 0.000 0.534 343 T N 0.443 115.211 114.554 0.357 0.000 2.928 343 T HA 0.395 4.743 4.350 -0.004 0.000 0.296 343 T C -1.381 173.450 174.700 0.218 0.000 1.000 343 T CA -0.502 61.743 62.100 0.241 0.000 0.989 343 T CB 2.470 71.386 68.868 0.081 0.000 1.005 343 T HN 0.074 nan 8.240 nan 0.000 0.442 344 L N 3.766 125.160 121.223 0.286 0.000 2.342 344 L HA 0.472 4.810 4.340 -0.004 0.000 0.285 344 L C 0.026 176.939 176.870 0.071 0.000 1.095 344 L CA -0.069 54.884 54.840 0.189 0.000 0.843 344 L CB 0.586 42.840 42.059 0.325 0.000 1.201 344 L HN 0.551 nan 8.230 nan 0.000 0.445 345 Q N 3.623 123.427 119.800 0.007 0.000 2.421 345 Q HA 0.364 4.702 4.340 -0.004 0.000 0.242 345 Q C -0.976 175.092 176.000 0.112 0.000 1.024 345 Q CA -0.193 55.640 55.803 0.050 0.000 0.891 345 Q CB 0.913 29.671 28.738 0.033 0.000 1.222 345 Q HN 0.582 nan 8.270 nan 0.000 0.483 346 V N 4.391 124.385 119.914 0.134 0.000 2.479 346 V HA 0.032 4.149 4.120 -0.004 0.000 0.281 346 V C 0.292 176.567 176.094 0.301 0.000 1.031 346 V CA -0.119 62.307 62.300 0.211 0.000 1.038 346 V CB 0.713 32.627 31.823 0.151 0.000 0.981 346 V HN 0.714 nan 8.190 nan 0.000 0.478 347 E N 3.669 124.097 120.200 0.380 0.000 2.265 347 E HA 0.414 4.762 4.350 -0.004 0.000 0.272 347 E C 0.264 177.168 176.600 0.506 0.000 1.067 347 E CA -0.220 56.423 56.400 0.405 0.000 0.900 347 E CB 0.896 30.891 29.700 0.492 0.000 1.017 347 E HN 0.835 nan 8.360 nan 0.000 0.431 348 A N 4.840 127.875 122.820 0.359 0.000 2.371 348 A HA 0.239 4.557 4.320 -0.004 0.000 0.257 348 A C -0.356 177.217 177.584 -0.019 0.000 1.089 348 A CA -0.154 52.118 52.037 0.392 0.000 0.794 348 A CB 0.465 19.739 19.000 0.456 0.000 1.029 348 A HN 0.647 nan 8.150 nan 0.000 0.488 349 H N -0.209 118.825 119.070 -0.059 0.000 2.907 349 H HA 0.231 4.785 4.556 -0.003 0.000 0.361 349 H C -1.181 174.153 175.328 0.010 0.000 1.194 349 H CA -0.619 55.439 56.048 0.016 0.000 1.152 349 H CB 1.787 31.543 29.762 -0.010 0.000 1.867 349 H HN 0.730 nan 8.280 nan 0.000 0.561 350 D N 1.393 121.851 120.400 0.097 0.000 2.455 350 D HA -0.013 4.625 4.640 -0.004 0.000 0.234 350 D C -0.330 175.693 176.300 -0.462 0.000 1.224 350 D CA 0.303 54.195 54.000 -0.180 0.000 0.999 350 D CB -0.638 40.076 40.800 -0.143 0.000 1.072 350 D HN 0.383 nan 8.370 nan 0.000 0.514 351 Y N 2.196 122.107 120.300 -0.649 0.000 2.658 351 Y HA 0.025 4.573 4.550 -0.004 0.000 0.276 351 Y C 1.122 176.477 175.900 -0.909 0.000 1.167 351 Y CA -0.516 57.220 58.100 -0.608 0.000 1.230 351 Y CB -0.089 38.163 38.460 -0.346 0.000 1.144 351 Y HN 0.386 nan 8.280 nan 0.000 0.529 352 Y N 1.009 120.517 120.300 -1.321 0.000 2.315 352 Y HA -0.265 4.283 4.550 -0.003 0.000 0.288 352 Y C 1.509 177.153 175.900 -0.427 0.000 1.154 352 Y CA 1.612 59.099 58.100 -1.022 0.000 1.229 352 Y CB -0.119 37.857 38.460 -0.806 0.000 0.980 352 Y HN 0.147 nan 8.280 nan 0.000 0.540 353 D N -0.695 119.480 120.400 -0.376 0.000 2.234 353 D HA -0.036 4.602 4.640 -0.004 0.000 0.205 353 D C 0.021 176.186 176.300 -0.226 0.000 0.962 353 D CA 1.473 55.286 54.000 -0.312 0.000 0.855 353 D CB 0.063 40.718 40.800 -0.241 0.000 0.951 353 D HN 0.346 nan 8.370 nan 0.000 0.500 354 D N -1.613 118.687 120.400 -0.168 0.000 2.634 354 D HA 0.121 4.759 4.640 -0.004 0.000 0.236 354 D C -2.292 174.029 176.300 0.036 0.000 1.323 354 D CA -1.120 52.846 54.000 -0.056 0.000 0.884 354 D CB 1.146 41.933 40.800 -0.022 0.000 1.496 354 D HN -0.222 nan 8.370 nan 0.000 0.525 355 P HA 0.017 nan 4.420 nan 0.000 0.221 355 P C 1.390 178.551 177.300 -0.232 0.000 1.150 355 P CA 1.041 63.973 63.100 -0.281 0.000 0.800 355 P CB 0.290 31.588 31.700 -0.671 0.000 0.787 356 A N 1.300 124.105 122.820 -0.026 0.000 1.881 356 A HA -0.201 4.117 4.320 -0.004 0.000 0.219 356 A C -0.005 177.648 177.584 0.116 0.000 1.215 356 A CA 2.620 54.711 52.037 0.089 0.000 0.648 356 A CB -2.402 16.658 19.000 0.100 0.000 0.832 356 A HN 0.244 nan 8.150 nan 0.000 0.455 357 P HA -0.152 nan 4.420 nan 0.000 0.219 357 P C 1.667 179.059 177.300 0.153 0.000 1.150 357 P CA 1.158 64.385 63.100 0.210 0.000 0.814 357 P CB -0.355 31.564 31.700 0.365 0.000 0.787 358 W N 0.443 121.606 121.300 -0.228 0.000 2.407 358 W HA -0.105 4.553 4.660 -0.004 0.000 0.305 358 W C 1.809 178.312 176.519 -0.026 0.000 1.196 358 W CA 0.783 57.913 57.345 -0.358 0.000 1.311 358 W CB -0.924 27.955 29.460 -0.968 0.000 1.135 358 W HN -0.149 nan 8.180 nan 0.000 0.514 359 F N 1.150 121.076 119.950 -0.041 0.000 2.171 359 F HA -0.323 4.202 4.527 -0.004 0.000 0.300 359 F C 2.723 178.403 175.800 -0.201 0.000 1.090 359 F CA 1.407 59.333 58.000 -0.123 0.000 1.293 359 F CB -0.597 38.429 39.000 0.045 0.000 1.013 359 F HN 0.026 nan 8.300 nan 0.000 0.486 360 Q N 0.701 120.529 119.800 0.046 0.000 2.119 360 Q HA -0.182 4.156 4.340 -0.004 0.000 0.201 360 Q C 2.209 178.078 176.000 -0.219 0.000 0.972 360 Q CA 2.013 57.781 55.803 -0.059 0.000 0.847 360 Q CB -0.503 28.227 28.738 -0.013 0.000 0.903 360 Q HN 0.182 nan 8.270 nan 0.000 0.433 361 S N -0.665 114.797 115.700 -0.397 0.000 2.359 361 S HA -0.123 4.345 4.470 -0.004 0.000 0.224 361 S C 1.857 176.150 174.600 -0.513 0.000 1.035 361 S CA 1.331 59.148 58.200 -0.639 0.000 1.018 361 S CB -0.400 62.054 63.200 -1.243 0.000 0.876 361 S HN 0.525 nan 8.310 nan 0.000 0.448 362 L N 0.943 121.840 121.223 -0.544 0.000 2.042 362 L HA -0.116 4.222 4.340 -0.004 0.000 0.210 362 L C 2.842 179.546 176.870 -0.277 0.000 1.076 362 L CA 2.044 56.620 54.840 -0.439 0.000 0.749 362 L CB -0.584 41.201 42.059 -0.457 0.000 0.893 362 L HN 0.506 nan 8.230 nan 0.000 0.432 363 E N 0.399 120.463 120.200 -0.227 0.000 2.110 363 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 363 E C 2.382 178.888 176.600 -0.156 0.000 0.988 363 E CA 0.871 57.170 56.400 -0.168 0.000 0.804 363 E CB 0.018 29.641 29.700 -0.129 0.000 0.745 363 E HN 0.433 nan 8.360 nan 0.000 0.458 364 L N 0.486 121.603 121.223 -0.177 0.000 2.046 364 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 364 L C 2.467 179.245 176.870 -0.153 0.000 1.077 364 L CA 0.974 55.719 54.840 -0.157 0.000 0.747 364 L CB -0.335 41.619 42.059 -0.175 0.000 0.896 364 L HN 0.260 nan 8.230 nan 0.000 0.432 365 I N -1.145 119.316 120.570 -0.181 0.000 2.202 365 I HA -0.290 3.878 4.170 -0.004 0.000 0.242 365 I C 2.825 178.870 176.117 -0.121 0.000 1.091 365 I CA 1.381 62.592 61.300 -0.148 0.000 1.368 365 I CB -0.297 37.606 38.000 -0.161 0.000 1.058 365 I HN 0.182 nan 8.210 nan 0.000 0.410 366 S N 0.519 116.141 115.700 -0.130 0.000 2.368 366 S HA -0.124 4.344 4.470 -0.004 0.000 0.224 366 S C 1.982 176.522 174.600 -0.100 0.000 1.029 366 S CA 1.325 59.459 58.200 -0.110 0.000 0.988 366 S CB 0.002 63.129 63.200 -0.122 0.000 0.838 366 S HN 0.346 nan 8.310 nan 0.000 0.462 367 K N -0.235 120.103 120.400 -0.103 0.000 2.276 367 K HA 0.207 4.525 4.320 -0.004 0.000 0.198 367 K C 1.825 178.374 176.600 -0.086 0.000 1.052 367 K CA 0.583 56.816 56.287 -0.090 0.000 0.984 367 K CB 0.138 32.586 32.500 -0.087 0.000 0.836 367 K HN 0.400 nan 8.250 nan 0.000 0.490 368 E N 0.140 120.284 120.200 -0.093 0.000 2.372 368 E HA 0.016 4.364 4.350 -0.004 0.000 0.201 368 E C 1.723 178.267 176.600 -0.094 0.000 0.938 368 E CA 0.214 56.561 56.400 -0.087 0.000 0.944 368 E CB 0.789 30.439 29.700 -0.084 0.000 0.937 368 E HN -0.057 nan 8.360 nan 0.000 0.495 369 V N 1.089 120.942 119.914 -0.101 0.000 2.436 369 V HA 0.009 4.127 4.120 -0.004 0.000 0.240 369 V C 2.288 178.309 176.094 -0.121 0.000 1.040 369 V CA 1.458 63.693 62.300 -0.109 0.000 1.052 369 V CB -0.396 31.365 31.823 -0.103 0.000 0.707 369 V HN 0.213 nan 8.190 nan 0.000 0.469 370 A N 1.301 124.058 122.820 -0.106 0.000 1.892 370 A HA -0.144 4.174 4.320 -0.004 0.000 0.218 370 A C 0.400 177.907 177.584 -0.128 0.000 1.188 370 A CA 2.393 54.366 52.037 -0.106 0.000 0.631 370 A CB -2.035 16.922 19.000 -0.071 0.000 0.822 370 A HN 0.564 nan 8.150 nan 0.000 0.447 371 P HA -0.056 nan 4.420 nan 0.000 0.226 371 P C 0.700 177.924 177.300 -0.127 0.000 1.153 371 P CA 1.081 64.117 63.100 -0.107 0.000 0.777 371 P CB -0.024 31.624 31.700 -0.087 0.000 0.794 372 K N -0.983 119.331 120.400 -0.144 0.000 2.404 372 K HA 0.108 4.426 4.320 -0.004 0.000 0.194 372 K C 0.447 176.914 176.600 -0.221 0.000 1.023 372 K CA -0.037 56.156 56.287 -0.156 0.000 1.094 372 K CB 0.122 32.541 32.500 -0.134 0.000 0.841 372 K HN 0.121 nan 8.250 nan 0.000 0.523 373 I N 2.058 122.455 120.570 -0.289 0.000 2.472 373 I HA 0.092 4.260 4.170 -0.004 0.000 0.290 373 I C 0.715 176.555 176.117 -0.463 0.000 1.016 373 I CA -0.764 60.246 61.300 -0.483 0.000 1.348 373 I CB 0.385 37.970 38.000 -0.692 0.000 1.417 373 I HN -0.004 nan 8.210 nan 0.000 0.521 374 L N 5.116 126.020 121.223 -0.530 0.000 2.499 374 L HA 0.028 4.366 4.340 -0.004 0.000 0.281 374 L C 0.526 177.271 176.870 -0.208 0.000 1.234 374 L CA -0.072 54.581 54.840 -0.313 0.000 0.839 374 L CB 0.073 42.002 42.059 -0.215 0.000 1.104 374 L HN 0.322 nan 8.230 nan 0.000 0.500 375 L N 3.241 124.427 121.223 -0.060 0.000 2.461 375 L HA 0.150 4.488 4.340 -0.004 0.000 0.272 375 L C -1.805 175.135 176.870 0.118 0.000 1.197 375 L CA -1.566 53.283 54.840 0.016 0.000 0.836 375 L CB 0.194 42.247 42.059 -0.011 0.000 1.105 375 L HN 0.429 nan 8.230 nan 0.000 0.477 376 P HA 0.093 nan 4.420 nan 0.000 0.274 376 P C -0.948 176.287 177.300 -0.107 0.000 1.231 376 P CA -0.705 62.346 63.100 -0.082 0.000 0.790 376 P CB 0.619 32.194 31.700 -0.208 0.000 0.951 377 K N 2.644 122.946 120.400 -0.164 0.000 2.489 377 K HA 0.026 4.343 4.320 -0.004 0.000 0.278 377 K C 0.264 176.805 176.600 -0.097 0.000 1.000 377 K CA 0.635 56.856 56.287 -0.111 0.000 1.012 377 K CB 0.154 32.588 32.500 -0.109 0.000 0.903 377 K HN 0.260 nan 8.250 nan 0.000 0.485 378 R N 0.000 120.488 120.500 -0.020 0.000 2.786 378 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 378 R CA 0.000 56.120 56.100 0.032 0.000 0.921 378 R CB 0.000 30.319 30.300 0.032 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535