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 2bx3_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFRKMAFPSG KVEGCMVQVT CGTTTLNGLW LDDTVYCPRH VICTAEDMLN DATA SEQUENCE PNYEDLLIRK SNHSFLVQAG NVQLRVIGHS MQNCLLRLKV DTSNPKTPKY DATA SEQUENCE KFVRIQPGQT FSVLACYNGS PSGVYQCAMR PNHTIKGSFL NGSCGSVGFN DATA SEQUENCE IDYDCVSFCY MHHMELPTGV HAGTDLEGKF YGPFVDRQTA QAAGTDTTIT DATA SEQUENCE LNVLAWLYAA VINGDRWFLN RFTTTLNDFN LVAMKYNYEP LTQDHVDILG DATA SEQUENCE PLSAQTGIAV LDMCAALKEL LQNGMNGRTI LGSTILEDEF TPFDVVRQCS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 175.059 174.900 0.265 0.000 0.946 2 G CA 0.000 45.201 45.100 0.169 0.000 0.502 3 F N 2.078 122.097 119.950 0.116 0.000 2.623 3 F HA 0.727 5.254 4.527 -0.001 0.000 0.323 3 F C -0.801 175.155 175.800 0.260 0.000 1.158 3 F CA -1.288 56.783 58.000 0.119 0.000 1.030 3 F CB 1.808 40.822 39.000 0.023 0.000 1.280 3 F HN 0.131 nan 8.300 nan 0.000 0.474 4 R N 3.536 124.024 120.500 -0.020 0.000 2.532 4 R HA 0.404 4.743 4.340 -0.001 0.000 0.295 4 R C -0.578 175.678 176.300 -0.073 0.000 0.968 4 R CA -1.194 54.905 56.100 -0.001 0.000 0.916 4 R CB 1.948 32.253 30.300 0.008 0.000 1.124 4 R HN 0.617 nan 8.270 nan 0.000 0.463 5 K N 2.317 122.661 120.400 -0.094 0.000 2.484 5 K HA -0.000 4.320 4.320 -0.001 0.000 0.280 5 K C -0.247 176.238 176.600 -0.192 0.000 1.013 5 K CA 0.776 56.891 56.287 -0.286 0.000 1.029 5 K CB 0.540 32.856 32.500 -0.307 0.000 0.902 5 K HN 0.364 nan 8.250 nan 0.000 0.481 6 M N 3.482 122.947 119.600 -0.226 0.000 2.253 6 M HA 0.388 4.868 4.480 -0.001 0.000 0.314 6 M C -1.184 174.945 176.300 -0.284 0.000 1.019 6 M CA -0.561 54.622 55.300 -0.194 0.000 0.932 6 M CB 1.675 34.176 32.600 -0.165 0.000 1.606 6 M HN 0.725 nan 8.290 nan 0.000 0.430 7 A N 3.827 126.517 122.820 -0.216 0.000 2.286 7 A HA 0.681 5.000 4.320 -0.001 0.000 0.286 7 A C -0.793 176.647 177.584 -0.240 0.000 1.097 7 A CA -0.461 51.424 52.037 -0.252 0.000 0.821 7 A CB 0.327 19.256 19.000 -0.119 0.000 1.076 7 A HN 0.757 nan 8.150 nan 0.000 0.490 8 F N 0.891 120.819 119.950 -0.037 0.000 2.553 8 F HA 0.301 4.828 4.527 -0.001 0.000 0.356 8 F C -1.626 174.251 175.800 0.129 0.000 1.142 8 F CA -1.171 56.866 58.000 0.063 0.000 1.322 8 F CB -0.187 38.875 39.000 0.103 0.000 1.126 8 F HN 0.305 nan 8.300 nan 0.000 0.599 9 P HA 0.044 nan 4.420 nan 0.000 0.268 9 P C 0.099 177.553 177.300 0.257 0.000 1.205 9 P CA 0.105 63.340 63.100 0.224 0.000 0.771 9 P CB 0.595 32.389 31.700 0.155 0.000 0.858 10 S N 0.635 116.447 115.700 0.187 0.000 2.535 10 S HA 0.081 4.551 4.470 -0.001 0.000 0.214 10 S C 2.027 176.631 174.600 0.008 0.000 0.980 10 S CA 0.359 58.657 58.200 0.163 0.000 0.907 10 S CB -0.796 62.520 63.200 0.193 0.000 0.790 10 S HN 0.489 nan 8.310 nan 0.000 0.510 11 G N 2.778 111.585 108.800 0.013 0.000 2.469 11 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.219 11 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.219 11 G C 1.463 176.327 174.900 -0.059 0.000 1.150 11 G CA 0.901 45.992 45.100 -0.016 0.000 0.763 11 G HN 0.565 nan 8.290 nan 0.000 0.561 12 K N -0.262 120.080 120.400 -0.096 0.000 2.147 12 K HA -0.006 4.314 4.320 -0.001 0.000 0.205 12 K C 2.437 178.950 176.600 -0.144 0.000 1.049 12 K CA 1.039 57.248 56.287 -0.129 0.000 0.936 12 K CB -0.072 32.330 32.500 -0.164 0.000 0.722 12 K HN 0.299 nan 8.250 nan 0.000 0.446 13 V N 1.007 120.786 119.914 -0.225 0.000 2.725 13 V HA -0.105 4.015 4.120 -0.001 0.000 0.247 13 V C 1.735 177.784 176.094 -0.075 0.000 1.058 13 V CA 1.176 63.361 62.300 -0.191 0.000 1.080 13 V CB -0.215 31.303 31.823 -0.508 0.000 0.713 13 V HN 0.252 nan 8.190 nan 0.000 0.465 14 E N 1.128 121.293 120.200 -0.057 0.000 2.097 14 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 14 E C 2.219 178.819 176.600 0.001 0.000 1.000 14 E CA 1.470 57.864 56.400 -0.011 0.000 0.804 14 E CB -0.439 29.262 29.700 0.002 0.000 0.740 14 E HN 0.623 nan 8.360 nan 0.000 0.454 15 G N -0.104 108.686 108.800 -0.016 0.000 2.679 15 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.212 15 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.212 15 G C 1.211 176.103 174.900 -0.013 0.000 1.137 15 G CA 0.434 45.526 45.100 -0.014 0.000 0.787 15 G HN 0.293 nan 8.290 nan 0.000 0.534 16 C N 0.754 120.048 119.300 -0.010 0.000 2.791 16 C HA 0.414 4.873 4.460 -0.001 0.000 0.270 16 C C 0.621 175.660 174.990 0.081 0.000 1.257 16 C CA -0.838 58.188 59.018 0.012 0.000 1.699 16 C CB -0.964 26.747 27.740 -0.049 0.000 1.904 16 C HN 0.229 nan 8.230 nan 0.000 0.603 17 M N 2.272 121.913 119.600 0.067 0.000 2.146 17 M HA 0.431 4.911 4.480 -0.001 0.000 0.357 17 M C -0.031 176.312 176.300 0.071 0.000 1.261 17 M CA 0.020 55.348 55.300 0.047 0.000 1.106 17 M CB 0.479 33.092 32.600 0.020 0.000 1.612 17 M HN 0.210 nan 8.290 nan 0.000 0.470 18 V N 1.305 121.238 119.914 0.033 0.000 3.155 18 V HA 0.678 4.798 4.120 -0.001 0.000 0.313 18 V C -0.750 175.318 176.094 -0.043 0.000 1.162 18 V CA -1.037 61.255 62.300 -0.014 0.000 1.048 18 V CB 2.026 33.798 31.823 -0.085 0.000 1.092 18 V HN 0.844 nan 8.190 nan 0.000 0.447 19 Q N 0.349 120.113 119.800 -0.060 0.000 2.274 19 Q HA 0.747 5.086 4.340 -0.001 0.000 0.260 19 Q C -1.742 174.213 176.000 -0.074 0.000 0.974 19 Q CA -0.665 55.106 55.803 -0.053 0.000 0.876 19 Q CB 2.138 30.855 28.738 -0.034 0.000 1.297 19 Q HN 0.785 nan 8.270 nan 0.000 0.446 20 V N 2.887 122.766 119.914 -0.059 0.000 2.531 20 V HA 0.470 4.589 4.120 -0.001 0.000 0.301 20 V C -0.690 175.398 176.094 -0.011 0.000 1.034 20 V CA -0.623 61.650 62.300 -0.045 0.000 0.865 20 V CB 1.996 33.786 31.823 -0.055 0.000 0.995 20 V HN 0.856 nan 8.190 nan 0.000 0.424 21 T N 3.302 117.856 114.554 0.000 0.000 2.841 21 T HA 0.502 4.852 4.350 -0.001 0.000 0.283 21 T C -0.752 173.939 174.700 -0.014 0.000 1.000 21 T CA -0.338 61.758 62.100 -0.006 0.000 0.977 21 T CB 1.412 70.265 68.868 -0.025 0.000 0.979 21 T HN 0.670 nan 8.240 nan 0.000 0.446 22 C N 2.886 122.164 119.300 -0.038 0.000 2.396 22 C HA 0.822 5.281 4.460 -0.001 0.000 0.321 22 C C 1.437 176.371 174.990 -0.093 0.000 1.233 22 C CA 0.493 59.434 59.018 -0.128 0.000 1.440 22 C CB 0.144 27.787 27.740 -0.162 0.000 2.110 22 C HN 1.285 nan 8.230 nan 0.000 0.473 23 G N 4.116 112.853 108.800 -0.106 0.000 2.596 23 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.304 23 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.304 23 G C 0.935 175.812 174.900 -0.038 0.000 1.189 23 G CA 1.244 46.303 45.100 -0.067 0.000 0.986 23 G HN 1.275 nan 8.290 nan 0.000 0.548 24 T N -2.087 112.455 114.554 -0.020 0.000 3.069 24 T HA 0.459 4.809 4.350 -0.001 0.000 0.252 24 T C 0.842 175.547 174.700 0.009 0.000 1.053 24 T CA 1.376 63.473 62.100 -0.005 0.000 0.964 24 T CB 0.239 69.107 68.868 0.000 0.000 1.005 24 T HN 0.761 nan 8.240 nan 0.000 0.532 25 T N 2.857 117.419 114.554 0.013 0.000 2.767 25 T HA 0.527 4.876 4.350 -0.001 0.000 0.288 25 T C -0.426 174.292 174.700 0.029 0.000 0.963 25 T CA -0.305 61.817 62.100 0.037 0.000 1.019 25 T CB 1.457 70.362 68.868 0.062 0.000 0.923 25 T HN 0.145 nan 8.240 nan 0.000 0.468 26 T N 4.408 118.984 114.554 0.037 0.000 2.856 26 T HA 0.734 5.084 4.350 -0.001 0.000 0.283 26 T C -0.634 174.084 174.700 0.030 0.000 1.008 26 T CA -0.668 61.447 62.100 0.024 0.000 0.997 26 T CB 0.899 69.780 68.868 0.022 0.000 0.992 26 T HN 0.493 nan 8.240 nan 0.000 0.454 27 L N 0.657 121.880 121.223 -0.000 0.000 2.630 27 L HA 0.726 5.066 4.340 -0.001 0.000 0.249 27 L C -0.778 176.065 176.870 -0.046 0.000 1.130 27 L CA -1.202 53.628 54.840 -0.016 0.000 0.987 27 L CB 0.494 42.530 42.059 -0.038 0.000 1.575 27 L HN 0.283 nan 8.230 nan 0.000 0.386 28 N N -0.221 118.437 118.700 -0.070 0.000 2.509 28 N HA 0.698 5.438 4.740 -0.001 0.000 0.287 28 N C -0.494 174.956 175.510 -0.102 0.000 1.121 28 N CA 0.190 53.194 53.050 -0.077 0.000 0.977 28 N CB 1.810 40.247 38.487 -0.084 0.000 1.167 28 N HN 0.986 nan 8.380 nan 0.000 0.476 29 G N -0.084 108.665 108.800 -0.086 0.000 2.658 29 G HA2 0.569 4.528 3.960 -0.001 0.000 0.292 29 G HA3 0.569 4.528 3.960 -0.001 0.000 0.292 29 G C -1.570 173.298 174.900 -0.054 0.000 1.320 29 G CA -0.398 44.647 45.100 -0.091 0.000 0.933 29 G HN 0.373 nan 8.290 nan 0.000 0.476 30 L N 0.586 121.786 121.223 -0.037 0.000 2.316 30 L HA 0.655 4.994 4.340 -0.001 0.000 0.280 30 L C -1.442 175.492 176.870 0.106 0.000 1.006 30 L CA -0.941 53.875 54.840 -0.040 0.000 0.836 30 L CB 1.242 43.165 42.059 -0.228 0.000 1.221 30 L HN 0.562 nan 8.230 nan 0.000 0.418 31 W N 7.882 129.115 121.300 -0.112 0.000 2.308 31 W HA 0.628 5.288 4.660 -0.000 0.000 0.311 31 W C -1.813 174.643 176.519 -0.105 0.000 1.088 31 W CA -1.287 56.004 57.345 -0.091 0.000 1.309 31 W CB 0.680 30.092 29.460 -0.081 0.000 1.229 31 W HN 0.364 nan 8.180 nan 0.000 0.427 32 L N 8.080 129.317 121.223 0.024 0.000 2.409 32 L HA 0.286 4.625 4.340 -0.001 0.000 0.272 32 L C 0.393 177.230 176.870 -0.055 0.000 0.980 32 L CA -0.840 53.889 54.840 -0.185 0.000 0.826 32 L CB 1.942 43.766 42.059 -0.392 0.000 1.268 32 L HN 0.428 nan 8.230 nan 0.000 0.407 33 D N 1.718 122.048 120.400 -0.118 0.000 3.608 33 D HA -0.277 4.363 4.640 -0.001 0.000 0.152 33 D C 0.285 176.608 176.300 0.037 0.000 0.971 33 D CA 2.030 56.010 54.000 -0.033 0.000 1.072 33 D CB -0.313 40.529 40.800 0.070 0.000 0.507 33 D HN 0.940 nan 8.370 nan 0.000 0.520 34 D N 0.478 120.944 120.400 0.110 0.000 2.525 34 D HA 0.173 4.812 4.640 -0.001 0.000 0.229 34 D C -0.345 176.032 176.300 0.128 0.000 1.202 34 D CA 0.012 54.120 54.000 0.180 0.000 0.828 34 D CB -0.058 40.806 40.800 0.106 0.000 1.008 34 D HN 0.134 nan 8.370 nan 0.000 0.493 35 T N -0.224 114.405 114.554 0.124 0.000 2.829 35 T HA 0.512 4.862 4.350 -0.001 0.000 0.280 35 T C -0.363 174.322 174.700 -0.026 0.000 0.999 35 T CA -0.633 61.430 62.100 -0.062 0.000 0.983 35 T CB 2.491 71.225 68.868 -0.224 0.000 0.968 35 T HN -0.129 nan 8.240 nan 0.000 0.446 36 V N 3.383 123.169 119.914 -0.214 0.000 2.448 36 V HA 0.442 4.562 4.120 -0.001 0.000 0.295 36 V C -1.244 174.620 176.094 -0.383 0.000 1.025 36 V CA -0.921 61.258 62.300 -0.200 0.000 0.859 36 V CB 0.938 32.630 31.823 -0.218 0.000 0.988 36 V HN 0.808 nan 8.190 nan 0.000 0.431 37 Y N 3.787 124.002 120.300 -0.142 0.000 2.341 37 Y HA 0.678 5.228 4.550 -0.001 0.000 0.337 37 Y C 0.468 176.238 175.900 -0.217 0.000 1.014 37 Y CA -0.514 57.475 58.100 -0.185 0.000 1.111 37 Y CB 1.710 40.033 38.460 -0.229 0.000 1.194 37 Y HN 0.894 nan 8.280 nan 0.000 0.462 38 C N 1.803 121.042 119.300 -0.102 0.000 3.318 38 C HA 0.697 5.157 4.460 -0.001 0.000 0.322 38 C C -3.062 171.778 174.990 -0.249 0.000 1.398 38 C CA -2.942 55.964 59.018 -0.186 0.000 1.339 38 C CB 1.790 29.423 27.740 -0.178 0.000 1.668 38 C HN 0.522 nan 8.230 nan 0.000 0.462 39 P HA 0.220 nan 4.420 nan 0.000 0.267 39 P C 0.772 177.876 177.300 -0.326 0.000 1.205 39 P CA 0.114 62.903 63.100 -0.518 0.000 0.765 39 P CB 0.432 31.552 31.700 -0.968 0.000 0.828 40 R N 4.677 125.067 120.500 -0.184 0.000 2.193 40 R HA -0.190 4.150 4.340 -0.001 0.000 0.229 40 R C 1.626 177.941 176.300 0.024 0.000 1.110 40 R CA 1.393 57.410 56.100 -0.138 0.000 0.988 40 R CB -1.003 29.118 30.300 -0.299 0.000 0.871 40 R HN 0.616 nan 8.270 nan 0.000 0.458 41 H N 0.028 119.174 119.070 0.127 0.000 2.567 41 H HA 0.004 4.560 4.556 -0.001 0.000 0.276 41 H C 1.568 177.007 175.328 0.185 0.000 1.016 41 H CA 0.789 57.012 56.048 0.293 0.000 1.186 41 H CB 0.024 29.961 29.762 0.291 0.000 1.351 41 H HN 0.185 nan 8.280 nan 0.000 0.605 42 V N 2.443 122.372 119.914 0.026 0.000 2.759 42 V HA -0.166 3.953 4.120 -0.001 0.000 0.256 42 V C 2.372 178.536 176.094 0.116 0.000 1.080 42 V CA 1.276 63.612 62.300 0.059 0.000 1.101 42 V CB -0.614 31.209 31.823 -0.000 0.000 0.698 42 V HN 0.648 nan 8.190 nan 0.000 0.477 43 I N -2.122 118.550 120.570 0.170 0.000 3.428 43 I HA 0.106 4.276 4.170 -0.001 0.000 0.286 43 I C 0.804 176.972 176.117 0.086 0.000 1.287 43 I CA -0.111 61.257 61.300 0.113 0.000 1.396 43 I CB -0.933 37.159 38.000 0.154 0.000 1.062 43 I HN 0.176 nan 8.210 nan 0.000 0.471 44 C N 1.788 121.169 119.300 0.135 0.000 2.452 44 C HA 0.404 4.864 4.460 -0.001 0.000 0.379 44 C C 1.138 176.155 174.990 0.045 0.000 1.275 44 C CA -0.139 58.922 59.018 0.072 0.000 2.056 44 C CB 0.677 28.479 27.740 0.103 0.000 2.506 44 C HN 0.455 nan 8.230 nan 0.000 0.560 45 T N 1.154 115.713 114.554 0.008 0.000 2.847 45 T HA 0.408 4.758 4.350 -0.001 0.000 0.279 45 T C 1.250 175.953 174.700 0.005 0.000 0.984 45 T CA 0.241 62.344 62.100 0.005 0.000 0.988 45 T CB 0.821 69.683 68.868 -0.009 0.000 1.040 45 T HN 0.821 nan 8.240 nan 0.000 0.528 46 A N 1.345 124.169 122.820 0.006 0.000 1.958 46 A HA -0.148 4.172 4.320 -0.001 0.000 0.221 46 A C 2.164 179.743 177.584 -0.007 0.000 1.178 46 A CA 2.448 54.487 52.037 0.003 0.000 0.642 46 A CB -0.884 18.118 19.000 0.004 0.000 0.816 46 A HN 0.969 nan 8.150 nan 0.000 0.453 47 E N -0.728 119.464 120.200 -0.013 0.000 2.076 47 E HA -0.137 4.213 4.350 -0.001 0.000 0.190 47 E C 1.414 177.995 176.600 -0.033 0.000 0.979 47 E CA 0.739 57.127 56.400 -0.020 0.000 0.807 47 E CB -0.052 29.636 29.700 -0.020 0.000 0.761 47 E HN 0.525 nan 8.360 nan 0.000 0.454 48 D N 0.389 120.764 120.400 -0.040 0.000 2.158 48 D HA -0.202 4.438 4.640 -0.001 0.000 0.197 48 D C 1.741 177.993 176.300 -0.080 0.000 0.995 48 D CA 0.980 54.937 54.000 -0.073 0.000 0.846 48 D CB -0.080 40.672 40.800 -0.081 0.000 0.941 48 D HN 0.216 nan 8.370 nan 0.000 0.456 49 M N -0.073 119.502 119.600 -0.041 0.000 2.374 49 M HA -0.076 4.404 4.480 -0.001 0.000 0.264 49 M C 2.013 178.297 176.300 -0.027 0.000 1.067 49 M CA 0.547 55.831 55.300 -0.026 0.000 1.103 49 M CB -0.414 32.181 32.600 -0.008 0.000 1.402 49 M HN 0.043 nan 8.290 nan 0.000 0.444 50 L N -0.197 121.008 121.223 -0.031 0.000 2.072 50 L HA -0.098 4.242 4.340 -0.001 0.000 0.205 50 L C 0.655 177.508 176.870 -0.029 0.000 1.079 50 L CA 1.129 55.955 54.840 -0.023 0.000 0.752 50 L CB -0.172 41.875 42.059 -0.020 0.000 0.906 50 L HN 0.249 nan 8.230 nan 0.000 0.436 51 N N -0.732 117.938 118.700 -0.050 0.000 2.716 51 N HA 0.221 4.960 4.740 -0.001 0.000 0.245 51 N C -2.658 172.783 175.510 -0.114 0.000 1.495 51 N CA -0.765 52.250 53.050 -0.058 0.000 0.759 51 N CB 1.283 39.747 38.487 -0.038 0.000 1.261 51 N HN -0.092 nan 8.380 nan 0.000 0.515 52 P HA 0.129 nan 4.420 nan 0.000 0.276 52 P C -0.144 176.925 177.300 -0.385 0.000 1.243 52 P CA -0.210 62.635 63.100 -0.425 0.000 0.768 52 P CB 0.654 31.818 31.700 -0.893 0.000 0.856 53 N N 2.789 121.345 118.700 -0.241 0.000 2.719 53 N HA 0.048 4.787 4.740 -0.001 0.000 0.243 53 N C 0.487 175.962 175.510 -0.058 0.000 1.104 53 N CA -0.217 52.773 53.050 -0.100 0.000 0.981 53 N CB -0.353 38.111 38.487 -0.038 0.000 1.290 53 N HN 0.217 nan 8.380 nan 0.000 0.513 54 Y N 1.545 121.877 120.300 0.052 0.000 2.207 54 Y HA -0.181 4.369 4.550 -0.000 0.000 0.287 54 Y C 1.813 177.752 175.900 0.065 0.000 1.156 54 Y CA 1.371 59.510 58.100 0.065 0.000 1.182 54 Y CB 0.110 38.615 38.460 0.075 0.000 0.979 54 Y HN 0.487 nan 8.280 nan 0.000 0.521 55 E N -0.373 119.951 120.200 0.207 0.000 2.072 55 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 55 E C 1.845 178.512 176.600 0.111 0.000 0.985 55 E CA 1.478 57.963 56.400 0.141 0.000 0.801 55 E CB -0.255 29.504 29.700 0.099 0.000 0.750 55 E HN 0.440 nan 8.360 nan 0.000 0.452 56 D N -0.205 120.245 120.400 0.082 0.000 2.117 56 D HA -0.090 4.550 4.640 -0.001 0.000 0.198 56 D C 1.750 178.088 176.300 0.063 0.000 0.982 56 D CA 0.784 54.818 54.000 0.057 0.000 0.828 56 D CB 0.019 40.836 40.800 0.029 0.000 0.967 56 D HN 0.076 nan 8.370 nan 0.000 0.464 57 L N -0.181 121.082 121.223 0.066 0.000 2.046 57 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 57 L C 2.354 179.282 176.870 0.097 0.000 1.077 57 L CA 0.558 55.432 54.840 0.057 0.000 0.747 57 L CB -0.363 41.722 42.059 0.044 0.000 0.896 57 L HN 0.219 nan 8.230 nan 0.000 0.432 58 L N -0.323 120.998 121.223 0.164 0.000 2.072 58 L HA -0.137 4.203 4.340 -0.001 0.000 0.205 58 L C 2.188 179.214 176.870 0.261 0.000 1.079 58 L CA 1.473 56.452 54.840 0.231 0.000 0.752 58 L CB -0.254 41.968 42.059 0.271 0.000 0.906 58 L HN 0.102 nan 8.230 nan 0.000 0.436 59 I N -0.945 119.734 120.570 0.182 0.000 2.546 59 I HA -0.244 3.926 4.170 -0.001 0.000 0.255 59 I C 2.264 178.465 176.117 0.140 0.000 1.163 59 I CA 0.830 62.227 61.300 0.162 0.000 1.457 59 I CB -0.056 37.998 38.000 0.090 0.000 1.092 59 I HN 0.255 nan 8.210 nan 0.000 0.434 60 R N 0.533 121.091 120.500 0.097 0.000 2.280 60 R HA 0.018 4.358 4.340 -0.001 0.000 0.207 60 R C 0.386 176.712 176.300 0.042 0.000 1.043 60 R CA 0.411 56.545 56.100 0.057 0.000 1.006 60 R CB 0.033 30.348 30.300 0.026 0.000 0.885 60 R HN 0.223 nan 8.270 nan 0.000 0.467 61 K N 1.121 121.551 120.400 0.050 0.000 2.174 61 K HA 0.106 4.426 4.320 -0.001 0.000 0.275 61 K C 0.195 176.780 176.600 -0.026 0.000 1.015 61 K CA -0.168 56.073 56.287 -0.077 0.000 0.933 61 K CB 1.585 33.940 32.500 -0.241 0.000 1.025 61 K HN 0.028 nan 8.250 nan 0.000 0.463 62 S N 1.480 117.148 115.700 -0.054 0.000 2.632 62 S HA 0.144 4.613 4.470 -0.001 0.000 0.267 62 S C 0.859 175.484 174.600 0.041 0.000 1.276 62 S CA -0.673 57.553 58.200 0.043 0.000 0.998 62 S CB 0.872 64.100 63.200 0.047 0.000 0.953 62 S HN 0.496 nan 8.310 nan 0.000 0.547 63 N N 0.585 119.390 118.700 0.176 0.000 2.309 63 N HA -0.133 4.606 4.740 -0.001 0.000 0.182 63 N C 1.441 177.073 175.510 0.202 0.000 1.018 63 N CA 1.077 54.274 53.050 0.245 0.000 0.876 63 N CB -0.737 37.877 38.487 0.212 0.000 0.972 63 N HN 0.791 nan 8.380 nan 0.000 0.434 64 H N 0.764 119.860 119.070 0.045 0.000 2.524 64 H HA 0.021 4.577 4.556 -0.001 0.000 0.282 64 H C 1.551 176.851 175.328 -0.047 0.000 1.016 64 H CA 1.175 57.227 56.048 0.006 0.000 1.270 64 H CB 0.450 30.206 29.762 -0.011 0.000 1.394 64 H HN 0.234 nan 8.280 nan 0.000 0.568 65 S N -0.262 115.378 115.700 -0.100 0.000 2.481 65 S HA -0.042 4.427 4.470 -0.001 0.000 0.231 65 S C 0.398 174.746 174.600 -0.420 0.000 0.996 65 S CA -0.068 57.958 58.200 -0.290 0.000 0.942 65 S CB -0.483 62.457 63.200 -0.433 0.000 0.768 65 S HN 0.117 nan 8.310 nan 0.000 0.520 66 F N 2.074 121.923 119.950 -0.168 0.000 2.371 66 F HA 0.555 5.082 4.527 -0.000 0.000 0.363 66 F C -0.156 175.528 175.800 -0.193 0.000 1.122 66 F CA -1.391 56.508 58.000 -0.168 0.000 1.129 66 F CB 1.175 40.073 39.000 -0.169 0.000 1.173 66 F HN 0.062 nan 8.300 nan 0.000 0.489 67 L N 5.876 127.094 121.223 -0.009 0.000 2.255 67 L HA 0.583 4.922 4.340 -0.001 0.000 0.289 67 L C -0.889 175.943 176.870 -0.064 0.000 1.046 67 L CA -0.368 54.428 54.840 -0.074 0.000 0.816 67 L CB 0.718 42.721 42.059 -0.093 0.000 1.197 67 L HN 0.316 nan 8.230 nan 0.000 0.427 68 V N 5.728 125.576 119.914 -0.111 0.000 2.384 68 V HA 0.500 4.620 4.120 -0.001 0.000 0.287 68 V C -0.317 175.663 176.094 -0.191 0.000 1.020 68 V CA -0.562 61.639 62.300 -0.166 0.000 0.850 68 V CB 1.397 33.075 31.823 -0.242 0.000 0.987 68 V HN 0.760 nan 8.190 nan 0.000 0.436 69 Q N 3.040 122.742 119.800 -0.163 0.000 2.340 69 Q HA 0.757 5.097 4.340 -0.001 0.000 0.268 69 Q C -0.485 175.428 176.000 -0.146 0.000 1.031 69 Q CA -0.619 55.096 55.803 -0.145 0.000 0.804 69 Q CB 2.639 31.325 28.738 -0.086 0.000 1.286 69 Q HN 0.851 nan 8.270 nan 0.000 0.448 70 A N 2.229 124.954 122.820 -0.158 0.000 2.280 70 A HA 0.693 5.013 4.320 -0.001 0.000 0.320 70 A C 0.858 178.438 177.584 -0.007 0.000 1.366 70 A CA 0.437 52.432 52.037 -0.069 0.000 0.938 70 A CB -0.219 18.740 19.000 -0.067 0.000 1.157 70 A HN 0.938 nan 8.150 nan 0.000 0.536 71 G N 2.858 111.665 108.800 0.012 0.000 2.634 71 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.318 71 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.318 71 G C 0.623 175.519 174.900 -0.007 0.000 1.207 71 G CA 0.685 45.793 45.100 0.013 0.000 0.987 71 G HN 0.783 nan 8.290 nan 0.000 0.547 72 N N 0.242 118.938 118.700 -0.005 0.000 2.205 72 N HA 0.254 4.993 4.740 -0.001 0.000 0.201 72 N C 0.114 175.609 175.510 -0.025 0.000 1.128 72 N CA 0.471 53.513 53.050 -0.013 0.000 0.867 72 N CB 1.341 39.825 38.487 -0.004 0.000 0.996 72 N HN 0.366 nan 8.380 nan 0.000 0.503 73 V N 1.811 121.705 119.914 -0.032 0.000 2.383 73 V HA 0.140 4.260 4.120 -0.001 0.000 0.275 73 V C 0.478 176.520 176.094 -0.088 0.000 1.036 73 V CA -0.635 61.639 62.300 -0.042 0.000 0.889 73 V CB 1.775 33.587 31.823 -0.019 0.000 0.985 73 V HN 0.132 nan 8.190 nan 0.000 0.459 74 Q N 4.526 124.277 119.800 -0.083 0.000 2.304 74 Q HA 0.441 4.781 4.340 -0.001 0.000 0.260 74 Q C -1.219 174.693 176.000 -0.147 0.000 0.965 74 Q CA -0.389 55.345 55.803 -0.115 0.000 0.898 74 Q CB 0.838 29.523 28.738 -0.089 0.000 1.196 74 Q HN 0.657 nan 8.270 nan 0.000 0.402 75 L N 4.251 125.340 121.223 -0.223 0.000 2.282 75 L HA 0.513 4.853 4.340 -0.001 0.000 0.288 75 L C 0.163 176.920 176.870 -0.187 0.000 1.033 75 L CA -0.608 54.081 54.840 -0.252 0.000 0.807 75 L CB 1.353 43.125 42.059 -0.478 0.000 1.209 75 L HN 0.535 nan 8.230 nan 0.000 0.423 76 R N 2.190 122.618 120.500 -0.120 0.000 2.347 76 R HA 0.401 4.741 4.340 -0.001 0.000 0.304 76 R C -0.817 175.436 176.300 -0.078 0.000 1.072 76 R CA -0.470 55.583 56.100 -0.077 0.000 0.980 76 R CB 1.008 31.290 30.300 -0.031 0.000 0.986 76 R HN 0.428 nan 8.270 nan 0.000 0.448 77 V N 7.084 126.959 119.914 -0.065 0.000 2.546 77 V HA 0.133 4.252 4.120 -0.001 0.000 0.284 77 V C 1.166 177.263 176.094 0.004 0.000 1.050 77 V CA -0.051 62.212 62.300 -0.061 0.000 0.981 77 V CB 1.389 33.165 31.823 -0.079 0.000 0.990 77 V HN 0.826 nan 8.190 nan 0.000 0.474 78 I N 0.686 121.255 120.570 -0.001 0.000 4.338 78 I HA 0.732 4.901 4.170 -0.001 0.000 0.329 78 I C 0.533 176.669 176.117 0.031 0.000 1.378 78 I CA -0.047 61.269 61.300 0.026 0.000 1.170 78 I CB 0.869 38.875 38.000 0.010 0.000 1.206 78 I HN 0.645 nan 8.210 nan 0.000 0.432 79 G N 1.697 110.513 108.800 0.026 0.000 2.667 79 G HA2 0.532 4.492 3.960 -0.001 0.000 0.294 79 G HA3 0.532 4.492 3.960 -0.001 0.000 0.294 79 G C -1.788 173.124 174.900 0.019 0.000 1.467 79 G CA -0.467 44.639 45.100 0.010 0.000 0.852 79 G HN 0.405 nan 8.290 nan 0.000 0.521 80 H N -1.212 117.801 119.070 -0.096 0.000 2.806 80 H HA 0.858 5.414 4.556 -0.001 0.000 0.367 80 H C -0.579 174.695 175.328 -0.090 0.000 1.136 80 H CA -0.554 55.394 56.048 -0.168 0.000 1.178 80 H CB 1.669 31.303 29.762 -0.212 0.000 1.718 80 H HN 0.945 nan 8.280 nan 0.000 0.540 81 S N 2.448 118.092 115.700 -0.093 0.000 2.685 81 S HA 0.579 5.049 4.470 -0.001 0.000 0.282 81 S C -0.568 174.010 174.600 -0.035 0.000 1.159 81 S CA -1.109 57.041 58.200 -0.083 0.000 0.833 81 S CB 2.639 65.784 63.200 -0.091 0.000 1.151 81 S HN 0.710 nan 8.310 nan 0.000 0.485 82 M N 1.425 121.016 119.600 -0.015 0.000 2.336 82 M HA 0.469 4.948 4.480 -0.001 0.000 0.342 82 M C -1.168 175.121 176.300 -0.019 0.000 1.128 82 M CA -0.237 55.056 55.300 -0.011 0.000 1.016 82 M CB 1.748 34.355 32.600 0.013 0.000 1.665 82 M HN 0.831 nan 8.290 nan 0.000 0.445 83 Q N 4.411 124.196 119.800 -0.025 0.000 2.394 83 Q HA 0.281 4.621 4.340 -0.001 0.000 0.261 83 Q C -0.548 175.428 176.000 -0.040 0.000 1.023 83 Q CA -0.337 55.458 55.803 -0.014 0.000 0.720 83 Q CB 0.834 29.585 28.738 0.021 0.000 1.241 83 Q HN 1.051 nan 8.270 nan 0.000 0.483 84 N N 1.062 119.738 118.700 -0.039 0.000 1.347 84 N HA -0.294 4.446 4.740 -0.001 0.000 0.141 84 N C 0.284 175.743 175.510 -0.085 0.000 0.677 84 N CA 2.031 55.049 53.050 -0.054 0.000 1.016 84 N CB -1.072 37.372 38.487 -0.072 0.000 1.268 84 N HN 0.670 nan 8.380 nan 0.000 0.487 85 C N 1.677 120.906 119.300 -0.118 0.000 2.693 85 C HA 0.479 4.939 4.460 -0.001 0.000 0.286 85 C C 0.832 175.773 174.990 -0.083 0.000 1.277 85 C CA -0.454 58.477 59.018 -0.143 0.000 1.705 85 C CB -1.500 26.133 27.740 -0.179 0.000 1.879 85 C HN 0.169 nan 8.230 nan 0.000 0.607 86 L N 0.499 121.676 121.223 -0.078 0.000 2.330 86 L HA 0.537 4.877 4.340 -0.001 0.000 0.271 86 L C -0.297 176.530 176.870 -0.071 0.000 1.013 86 L CA -0.559 54.248 54.840 -0.056 0.000 0.816 86 L CB 1.191 43.236 42.059 -0.024 0.000 1.287 86 L HN -0.001 nan 8.230 nan 0.000 0.435 87 L N 2.519 123.685 121.223 -0.094 0.000 2.292 87 L HA 0.435 4.775 4.340 -0.001 0.000 0.284 87 L C -0.096 176.667 176.870 -0.178 0.000 1.065 87 L CA -0.493 54.275 54.840 -0.121 0.000 0.806 87 L CB 0.918 42.884 42.059 -0.155 0.000 1.175 87 L HN 0.532 nan 8.230 nan 0.000 0.431 88 R N 5.009 125.386 120.500 -0.204 0.000 2.239 88 R HA 0.474 4.813 4.340 -0.001 0.000 0.332 88 R C -1.013 175.100 176.300 -0.312 0.000 0.988 88 R CA -0.579 55.308 56.100 -0.356 0.000 0.859 88 R CB 1.002 31.134 30.300 -0.279 0.000 1.148 88 R HN 0.521 nan 8.270 nan 0.000 0.482 89 L N 3.910 124.907 121.223 -0.376 0.000 2.276 89 L HA 0.325 4.665 4.340 -0.001 0.000 0.286 89 L C 0.200 176.915 176.870 -0.257 0.000 1.061 89 L CA -0.895 53.737 54.840 -0.346 0.000 0.807 89 L CB 0.756 42.550 42.059 -0.440 0.000 1.177 89 L HN 0.189 nan 8.230 nan 0.000 0.429 90 K N 3.824 124.119 120.400 -0.175 0.000 2.312 90 K HA 0.376 4.695 4.320 -0.001 0.000 0.287 90 K C -0.214 176.328 176.600 -0.097 0.000 1.062 90 K CA -0.258 55.964 56.287 -0.110 0.000 0.934 90 K CB 1.395 33.854 32.500 -0.069 0.000 1.027 90 K HN 0.447 nan 8.250 nan 0.000 0.478 91 V N -1.038 118.832 119.914 -0.073 0.000 3.096 91 V HA 0.424 4.543 4.120 -0.001 0.000 0.319 91 V C 0.688 176.774 176.094 -0.013 0.000 1.103 91 V CA -0.778 61.470 62.300 -0.086 0.000 1.016 91 V CB 1.739 33.445 31.823 -0.196 0.000 1.090 91 V HN 0.671 nan 8.190 nan 0.000 0.449 92 D N -0.749 119.640 120.400 -0.019 0.000 2.339 92 D HA 0.126 4.766 4.640 -0.001 0.000 0.217 92 D C 0.419 176.755 176.300 0.061 0.000 1.050 92 D CA 0.141 54.151 54.000 0.016 0.000 0.856 92 D CB 0.121 40.921 40.800 0.001 0.000 0.922 92 D HN 0.631 nan 8.370 nan 0.000 0.518 93 T N -0.188 114.440 114.554 0.124 0.000 2.921 93 T HA 0.402 4.751 4.350 -0.001 0.000 0.297 93 T C -0.643 174.282 174.700 0.375 0.000 1.013 93 T CA -0.655 61.581 62.100 0.228 0.000 0.990 93 T CB 1.917 70.960 68.868 0.292 0.000 1.023 93 T HN -0.153 nan 8.240 nan 0.000 0.447 94 S N 3.082 118.910 115.700 0.214 0.000 2.545 94 S HA 0.271 4.741 4.470 -0.001 0.000 0.275 94 S C 0.485 175.010 174.600 -0.124 0.000 1.299 94 S CA -0.703 57.556 58.200 0.098 0.000 1.048 94 S CB 0.350 63.557 63.200 0.012 0.000 0.938 94 S HN 0.662 nan 8.310 nan 0.000 0.496 95 N N 3.917 122.208 118.700 -0.682 0.000 2.438 95 N HA 0.095 4.834 4.740 -0.001 0.000 0.267 95 N C -1.431 173.706 175.510 -0.622 0.000 1.222 95 N CA -1.830 50.356 53.050 -1.440 0.000 0.930 95 N CB 0.800 38.047 38.487 -2.067 0.000 1.083 95 N HN 0.259 nan 8.380 nan 0.000 0.476 96 P HA -0.054 nan 4.420 nan 0.000 0.234 96 P C -0.107 177.075 177.300 -0.197 0.000 1.167 96 P CA 1.068 64.043 63.100 -0.209 0.000 0.763 96 P CB 0.300 31.932 31.700 -0.114 0.000 0.835 97 K N -0.730 119.505 120.400 -0.274 0.000 2.399 97 K HA 0.151 4.471 4.320 -0.001 0.000 0.204 97 K C 0.216 176.701 176.600 -0.191 0.000 1.023 97 K CA -0.030 56.141 56.287 -0.193 0.000 1.127 97 K CB 0.088 32.492 32.500 -0.159 0.000 0.856 97 K HN -0.020 nan 8.250 nan 0.000 0.514 98 T N 4.735 119.150 114.554 -0.233 0.000 2.829 98 T HA 0.051 4.401 4.350 -0.001 0.000 0.293 98 T C -1.840 172.836 174.700 -0.040 0.000 0.970 98 T CA -0.736 61.275 62.100 -0.149 0.000 1.168 98 T CB 0.432 69.223 68.868 -0.127 0.000 0.911 98 T HN 0.176 nan 8.240 nan 0.000 0.535 99 P HA 0.307 nan 4.420 nan 0.000 0.282 99 P C -0.373 176.990 177.300 0.105 0.000 1.287 99 P CA -0.899 62.215 63.100 0.023 0.000 0.792 99 P CB 0.846 32.541 31.700 -0.009 0.000 1.163 100 K N 0.538 120.951 120.400 0.021 0.000 2.412 100 K HA 0.132 4.452 4.320 -0.001 0.000 0.284 100 K C -0.619 176.005 176.600 0.041 0.000 1.046 100 K CA 0.096 56.376 56.287 -0.013 0.000 0.999 100 K CB -0.373 32.087 32.500 -0.067 0.000 0.941 100 K HN 0.481 nan 8.250 nan 0.000 0.474 101 Y N 1.397 121.658 120.300 -0.064 0.000 2.615 101 Y HA 0.545 5.094 4.550 -0.000 0.000 0.341 101 Y C -1.238 174.613 175.900 -0.083 0.000 1.089 101 Y CA -1.306 56.770 58.100 -0.040 0.000 1.049 101 Y CB 1.131 39.705 38.460 0.189 0.000 1.296 101 Y HN 0.501 nan 8.280 nan 0.000 0.470 102 K N 0.527 120.962 120.400 0.058 0.000 2.469 102 K HA 0.678 4.998 4.320 -0.001 0.000 0.268 102 K C -2.070 174.706 176.600 0.293 0.000 1.027 102 K CA -0.847 55.411 56.287 -0.048 0.000 0.893 102 K CB 1.972 34.419 32.500 -0.089 0.000 1.460 102 K HN 0.439 nan 8.250 nan 0.000 0.449 103 F N 1.167 121.218 119.950 0.168 0.000 2.427 103 F HA 0.425 4.952 4.527 -0.000 0.000 0.346 103 F C -0.066 175.775 175.800 0.068 0.000 1.120 103 F CA -1.173 56.907 58.000 0.134 0.000 1.033 103 F CB 1.968 41.008 39.000 0.066 0.000 1.126 103 F HN 0.416 nan 8.300 nan 0.000 0.462 104 V N 1.280 121.343 119.914 0.250 0.000 2.735 104 V HA 0.643 4.762 4.120 -0.001 0.000 0.310 104 V C -0.456 175.719 176.094 0.135 0.000 1.061 104 V CA -1.202 61.185 62.300 0.145 0.000 0.913 104 V CB 1.944 33.825 31.823 0.096 0.000 1.005 104 V HN 0.776 nan 8.190 nan 0.000 0.428 105 R N 3.955 124.525 120.500 0.118 0.000 2.216 105 R HA 0.591 4.931 4.340 -0.001 0.000 0.332 105 R C 0.083 176.517 176.300 0.222 0.000 1.056 105 R CA -0.441 55.760 56.100 0.168 0.000 0.901 105 R CB 0.675 31.016 30.300 0.069 0.000 1.039 105 R HN 0.943 nan 8.270 nan 0.000 0.456 106 I N 0.141 120.894 120.570 0.305 0.000 2.970 106 I HA 0.313 4.482 4.170 -0.001 0.000 0.310 106 I C -0.245 176.020 176.117 0.246 0.000 1.010 106 I CA -0.990 60.423 61.300 0.188 0.000 1.228 106 I CB 1.137 39.175 38.000 0.063 0.000 1.433 106 I HN 0.365 nan 8.210 nan 0.000 0.573 107 Q N 1.740 121.638 119.800 0.164 0.000 2.215 107 Q HA 0.512 4.851 4.340 -0.001 0.000 0.256 107 Q C -2.439 173.640 176.000 0.133 0.000 0.972 107 Q CA -1.893 54.016 55.803 0.176 0.000 0.889 107 Q CB 1.235 30.059 28.738 0.142 0.000 1.281 107 Q HN 0.442 nan 8.270 nan 0.000 0.456 108 P HA 0.050 nan 4.420 nan 0.000 0.266 108 P C 0.595 177.913 177.300 0.029 0.000 1.195 108 P CA 0.972 64.098 63.100 0.044 0.000 0.768 108 P CB 0.413 32.083 31.700 -0.050 0.000 0.838 109 G N 1.013 109.810 108.800 -0.004 0.000 2.258 109 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.233 109 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.233 109 G C 0.109 175.013 174.900 0.006 0.000 1.006 109 G CA -0.308 44.785 45.100 -0.013 0.000 0.620 109 G HN 0.588 nan 8.290 nan 0.000 0.511 110 Q N 1.120 120.945 119.800 0.042 0.000 2.312 110 Q HA 0.545 4.884 4.340 -0.001 0.000 0.236 110 Q C 0.525 176.569 176.000 0.073 0.000 0.965 110 Q CA 0.431 56.276 55.803 0.069 0.000 0.894 110 Q CB 1.045 29.838 28.738 0.092 0.000 1.225 110 Q HN 0.529 nan 8.270 nan 0.000 0.478 111 T N -1.398 113.198 114.554 0.070 0.000 2.952 111 T HA 0.793 5.143 4.350 -0.001 0.000 0.286 111 T C -0.510 174.270 174.700 0.133 0.000 1.024 111 T CA -0.705 61.372 62.100 -0.038 0.000 1.029 111 T CB 0.749 69.561 68.868 -0.094 0.000 1.094 111 T HN 0.547 nan 8.240 nan 0.000 0.515 112 F N -2.370 117.524 119.950 -0.093 0.000 2.807 112 F HA 0.732 5.259 4.527 -0.001 0.000 0.316 112 F C -1.001 174.675 175.800 -0.206 0.000 1.162 112 F CA -1.319 56.620 58.000 -0.101 0.000 0.910 112 F CB 0.857 39.793 39.000 -0.106 0.000 1.314 112 F HN 0.576 nan 8.300 nan 0.000 0.454 113 S N 0.750 116.348 115.700 -0.171 0.000 2.525 113 S HA 0.783 5.253 4.470 -0.001 0.000 0.290 113 S C -0.985 173.362 174.600 -0.422 0.000 1.152 113 S CA -0.681 57.246 58.200 -0.455 0.000 1.072 113 S CB 1.798 64.608 63.200 -0.650 0.000 1.027 113 S HN 0.550 nan 8.310 nan 0.000 0.500 114 V N 3.616 123.281 119.914 -0.415 0.000 2.487 114 V HA 0.394 4.513 4.120 -0.001 0.000 0.298 114 V C -0.728 175.217 176.094 -0.249 0.000 1.028 114 V CA -0.741 61.376 62.300 -0.304 0.000 0.860 114 V CB 1.585 33.013 31.823 -0.658 0.000 0.991 114 V HN 0.696 nan 8.190 nan 0.000 0.427 115 L N 5.791 127.073 121.223 0.099 0.000 2.270 115 L HA 0.716 5.055 4.340 -0.001 0.000 0.286 115 L C 0.598 177.455 176.870 -0.022 0.000 1.059 115 L CA -0.028 54.862 54.840 0.084 0.000 0.839 115 L CB 0.532 42.711 42.059 0.200 0.000 1.221 115 L HN 0.739 nan 8.230 nan 0.000 0.431 116 A N 4.892 127.669 122.820 -0.072 0.000 2.409 116 A HA 0.523 4.843 4.320 -0.001 0.000 0.267 116 A C -0.187 177.318 177.584 -0.131 0.000 1.127 116 A CA -0.267 51.716 52.037 -0.090 0.000 0.795 116 A CB -0.151 18.888 19.000 0.066 0.000 1.061 116 A HN 0.806 nan 8.150 nan 0.000 0.502 117 C N 1.136 120.237 119.300 -0.332 0.000 2.707 117 C HA 0.709 5.168 4.460 -0.001 0.000 0.313 117 C C -0.980 173.586 174.990 -0.707 0.000 1.209 117 C CA -0.602 58.249 59.018 -0.278 0.000 1.635 117 C CB 0.909 28.572 27.740 -0.128 0.000 2.206 117 C HN 0.783 nan 8.230 nan 0.000 0.485 118 Y N 1.574 121.891 120.300 0.027 0.000 2.326 118 Y HA 0.320 4.869 4.550 -0.001 0.000 0.331 118 Y C 0.434 176.347 175.900 0.023 0.000 0.962 118 Y CA -0.552 57.566 58.100 0.031 0.000 1.167 118 Y CB 0.572 39.051 38.460 0.031 0.000 1.148 118 Y HN 0.750 nan 8.280 nan 0.000 0.463 119 N N 2.526 121.279 118.700 0.088 0.000 2.686 119 N HA -0.213 4.527 4.740 -0.001 0.000 0.261 119 N C 1.068 176.596 175.510 0.031 0.000 1.001 119 N CA 1.537 54.616 53.050 0.049 0.000 0.764 119 N CB -1.070 37.455 38.487 0.064 0.000 0.898 119 N HN 1.194 nan 8.380 nan 0.000 0.544 120 G N -1.713 107.091 108.800 0.007 0.000 2.184 120 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.264 120 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.264 120 G C 0.110 175.025 174.900 0.026 0.000 0.975 120 G CA 0.707 45.809 45.100 0.004 0.000 0.642 120 G HN 1.408 nan 8.290 nan 0.000 0.536 121 S N 0.973 116.703 115.700 0.051 0.000 2.411 121 S HA 0.635 5.104 4.470 -0.001 0.000 0.294 121 S C -2.277 172.372 174.600 0.081 0.000 1.115 121 S CA -1.547 56.694 58.200 0.068 0.000 1.071 121 S CB 2.187 65.438 63.200 0.086 0.000 0.967 121 S HN 0.150 nan 8.310 nan 0.000 0.488 122 P HA 0.147 nan 4.420 nan 0.000 0.267 122 P C 0.386 177.739 177.300 0.088 0.000 1.205 122 P CA -0.181 62.955 63.100 0.059 0.000 0.765 122 P CB 0.892 32.618 31.700 0.043 0.000 0.828 123 S N 1.630 117.402 115.700 0.119 0.000 2.593 123 S HA 0.524 4.994 4.470 -0.001 0.000 0.235 123 S C 0.743 175.375 174.600 0.053 0.000 1.059 123 S CA 0.182 58.452 58.200 0.117 0.000 0.953 123 S CB 0.342 63.691 63.200 0.247 0.000 0.897 123 S HN 0.629 nan 8.310 nan 0.000 0.507 124 G N 0.316 109.144 108.800 0.047 0.000 2.466 124 G HA2 0.509 4.469 3.960 -0.001 0.000 0.291 124 G HA3 0.509 4.469 3.960 -0.001 0.000 0.291 124 G C -2.269 172.643 174.900 0.020 0.000 1.460 124 G CA -0.264 44.842 45.100 0.010 0.000 0.791 124 G HN 0.510 nan 8.290 nan 0.000 0.505 125 V N 0.626 120.557 119.914 0.028 0.000 2.789 125 V HA 0.906 5.026 4.120 -0.001 0.000 0.311 125 V C -1.397 174.735 176.094 0.063 0.000 1.073 125 V CA -0.803 61.500 62.300 0.006 0.000 0.921 125 V CB 1.593 33.451 31.823 0.057 0.000 1.009 125 V HN 1.392 nan 8.190 nan 0.000 0.426 126 Y N 2.949 123.244 120.300 -0.008 0.000 2.588 126 Y HA 0.829 5.379 4.550 -0.000 0.000 0.343 126 Y C -0.839 174.973 175.900 -0.145 0.000 1.065 126 Y CA -1.434 56.637 58.100 -0.048 0.000 1.038 126 Y CB 1.605 40.087 38.460 0.035 0.000 1.297 126 Y HN 0.587 nan 8.280 nan 0.000 0.467 127 Q N 2.021 121.854 119.800 0.054 0.000 2.293 127 Q HA 0.755 5.095 4.340 -0.001 0.000 0.261 127 Q C -0.897 175.009 176.000 -0.156 0.000 0.960 127 Q CA -0.314 55.393 55.803 -0.160 0.000 0.882 127 Q CB 1.385 29.965 28.738 -0.263 0.000 1.275 127 Q HN 1.062 nan 8.270 nan 0.000 0.445 128 C N 0.617 119.701 119.300 -0.359 0.000 3.340 128 C HA 1.059 5.518 4.460 -0.001 0.000 0.333 128 C C -0.794 173.836 174.990 -0.600 0.000 1.464 128 C CA -0.648 58.118 59.018 -0.420 0.000 1.337 128 C CB 0.939 28.488 27.740 -0.318 0.000 1.740 128 C HN 0.971 nan 8.230 nan 0.000 0.450 129 A N 0.589 123.129 122.820 -0.467 0.000 2.374 129 A HA 0.782 5.102 4.320 -0.001 0.000 0.317 129 A C -0.495 176.929 177.584 -0.267 0.000 1.094 129 A CA -0.457 51.366 52.037 -0.357 0.000 0.765 129 A CB 1.137 20.007 19.000 -0.217 0.000 1.268 129 A HN 1.312 nan 8.150 nan 0.000 0.438 130 M N 2.582 122.133 119.600 -0.081 0.000 2.307 130 M HA 0.206 4.685 4.480 -0.001 0.000 0.346 130 M C 0.326 176.592 176.300 -0.055 0.000 1.552 130 M CA -0.074 55.218 55.300 -0.013 0.000 1.116 130 M CB -0.265 32.349 32.600 0.024 0.000 1.889 130 M HN 0.597 nan 8.290 nan 0.000 0.460 131 R N 5.987 126.454 120.500 -0.055 0.000 2.694 131 R HA 0.196 4.536 4.340 -0.001 0.000 0.268 131 R C -1.710 174.528 176.300 -0.103 0.000 1.061 131 R CA -2.111 53.945 56.100 -0.073 0.000 1.133 131 R CB -0.822 29.447 30.300 -0.052 0.000 1.020 131 R HN 0.459 nan 8.270 nan 0.000 0.475 132 P HA -0.146 nan 4.420 nan 0.000 0.218 132 P C 0.460 177.585 177.300 -0.293 0.000 1.146 132 P CA 1.331 64.329 63.100 -0.170 0.000 0.813 132 P CB 0.152 31.798 31.700 -0.090 0.000 0.778 133 N N -2.008 116.614 118.700 -0.130 0.000 2.314 133 N HA -0.093 4.647 4.740 -0.001 0.000 0.200 133 N C -0.044 175.623 175.510 0.261 0.000 1.135 133 N CA -0.161 52.909 53.050 0.033 0.000 0.835 133 N CB -1.194 37.361 38.487 0.114 0.000 0.989 133 N HN 0.215 nan 8.380 nan 0.000 0.478 134 H N -1.440 117.764 119.070 0.222 0.000 2.969 134 H HA -0.137 4.419 4.556 -0.001 0.000 0.269 134 H C -0.337 175.210 175.328 0.365 0.000 1.230 134 H CA 1.240 57.477 56.048 0.316 0.000 1.123 134 H CB -2.387 27.618 29.762 0.405 0.000 1.289 134 H HN 0.662 nan 8.280 nan 0.000 0.364 135 T N -1.899 112.817 114.554 0.271 0.000 2.910 135 T HA 0.808 5.158 4.350 -0.001 0.000 0.287 135 T C 0.392 175.132 174.700 0.065 0.000 1.050 135 T CA -0.957 61.233 62.100 0.151 0.000 1.011 135 T CB 2.928 71.817 68.868 0.037 0.000 1.195 135 T HN 0.178 nan 8.240 nan 0.000 0.540 136 I N 1.120 121.726 120.570 0.060 0.000 2.465 136 I HA 0.395 4.564 4.170 -0.001 0.000 0.291 136 I C 1.046 177.170 176.117 0.012 0.000 1.014 136 I CA -0.991 60.313 61.300 0.006 0.000 1.093 136 I CB 2.422 40.435 38.000 0.022 0.000 1.267 136 I HN 0.729 nan 8.210 nan 0.000 0.431 137 K N 3.425 123.779 120.400 -0.078 0.000 2.167 137 K HA 0.045 4.364 4.320 -0.001 0.000 0.203 137 K C 1.602 178.120 176.600 -0.137 0.000 1.052 137 K CA 0.987 57.197 56.287 -0.129 0.000 0.956 137 K CB 0.008 32.408 32.500 -0.167 0.000 0.735 137 K HN 1.044 nan 8.250 nan 0.000 0.451 138 G N 1.072 109.763 108.800 -0.182 0.000 2.284 138 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.268 138 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.268 138 G C 0.728 175.396 174.900 -0.386 0.000 0.980 138 G CA 0.986 45.987 45.100 -0.165 0.000 0.631 138 G HN 0.355 nan 8.290 nan 0.000 0.548 139 S N 0.034 115.498 115.700 -0.393 0.000 3.237 139 S HA 0.382 4.852 4.470 -0.001 0.000 0.255 139 S C 1.075 175.485 174.600 -0.317 0.000 1.127 139 S CA 0.526 58.638 58.200 -0.148 0.000 1.254 139 S CB -0.795 62.222 63.200 -0.306 0.000 1.022 139 S HN 0.455 nan 8.310 nan 0.000 0.477 140 F N -0.704 119.238 119.950 -0.013 0.000 2.746 140 F HA 0.340 4.867 4.527 -0.001 0.000 0.313 140 F C 1.353 177.173 175.800 0.033 0.000 1.095 140 F CA -0.236 57.797 58.000 0.056 0.000 1.224 140 F CB 0.369 39.444 39.000 0.124 0.000 1.060 140 F HN 0.220 nan 8.300 nan 0.000 0.584 141 L N 0.172 121.271 121.223 -0.207 0.000 2.610 141 L HA -0.009 4.331 4.340 -0.001 0.000 0.232 141 L C 0.248 177.038 176.870 -0.133 0.000 1.149 141 L CA 0.287 54.826 54.840 -0.501 0.000 0.872 141 L CB -0.744 40.436 42.059 -1.465 0.000 0.992 141 L HN 0.071 nan 8.230 nan 0.000 0.447 142 N N 1.524 120.335 118.700 0.186 0.000 1.994 142 N HA -0.119 4.620 4.740 -0.001 0.000 0.282 142 N C 1.095 176.808 175.510 0.339 0.000 1.372 142 N CA 0.502 53.740 53.050 0.314 0.000 0.983 142 N CB -0.168 38.501 38.487 0.304 0.000 1.390 142 N HN 0.456 nan 8.380 nan 0.000 0.481 143 G N 1.347 110.322 108.800 0.290 0.000 2.136 143 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.242 143 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.242 143 G C 0.337 175.333 174.900 0.160 0.000 0.989 143 G CA 0.324 45.579 45.100 0.259 0.000 0.682 143 G HN 0.672 nan 8.290 nan 0.000 0.522 144 S N -1.372 114.357 115.700 0.049 0.000 2.751 144 S HA 0.470 4.939 4.470 -0.001 0.000 0.247 144 S C 0.741 175.376 174.600 0.058 0.000 1.103 144 S CA 0.018 58.110 58.200 -0.180 0.000 1.090 144 S CB -0.290 62.548 63.200 -0.604 0.000 0.928 144 S HN 0.745 nan 8.310 nan 0.000 0.502 145 C N 1.774 121.196 119.300 0.204 0.000 2.550 145 C HA 0.489 4.948 4.460 -0.001 0.000 0.406 145 C C 2.007 176.976 174.990 -0.035 0.000 1.366 145 C CA 1.284 60.386 59.018 0.140 0.000 1.712 145 C CB -0.717 27.079 27.740 0.094 0.000 2.613 145 C HN 1.176 nan 8.230 nan 0.000 0.608 146 G N 2.438 111.152 108.800 -0.144 0.000 2.241 146 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 146 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 146 G C 0.344 175.176 174.900 -0.115 0.000 0.998 146 G CA 0.286 45.273 45.100 -0.188 0.000 0.621 146 G HN 0.808 nan 8.290 nan 0.000 0.519 147 S N 0.018 115.691 115.700 -0.046 0.000 2.566 147 S HA 0.475 4.944 4.470 -0.001 0.000 0.280 147 S C 0.579 175.205 174.600 0.043 0.000 1.343 147 S CA 0.380 58.571 58.200 -0.015 0.000 1.036 147 S CB 1.539 64.717 63.200 -0.037 0.000 0.866 147 S HN 1.642 nan 8.310 nan 0.000 0.526 148 V N 0.096 120.077 119.914 0.111 0.000 2.864 148 V HA 0.998 5.117 4.120 -0.001 0.000 0.314 148 V C 0.204 176.540 176.094 0.404 0.000 1.073 148 V CA -0.862 61.557 62.300 0.199 0.000 0.956 148 V CB 1.558 33.471 31.823 0.151 0.000 1.023 148 V HN 0.839 nan 8.190 nan 0.000 0.435 149 G N 2.710 111.767 108.800 0.429 0.000 2.388 149 G HA2 0.829 4.788 3.960 -0.001 0.000 0.330 149 G HA3 0.829 4.788 3.960 -0.001 0.000 0.330 149 G C -1.189 173.923 174.900 0.353 0.000 1.142 149 G CA -0.583 44.757 45.100 0.400 0.000 0.908 149 G HN 1.536 nan 8.290 nan 0.000 0.473 150 F N -0.635 119.421 119.950 0.176 0.000 2.713 150 F HA 0.624 5.150 4.527 -0.001 0.000 0.311 150 F C -1.033 174.807 175.800 0.067 0.000 1.141 150 F CA -1.641 56.369 58.000 0.017 0.000 0.939 150 F CB 1.325 40.227 39.000 -0.164 0.000 1.325 150 F HN 0.335 nan 8.300 nan 0.000 0.453 151 N N 0.953 119.648 118.700 -0.008 0.000 2.328 151 N HA 0.678 5.418 4.740 -0.001 0.000 0.299 151 N C -1.662 173.523 175.510 -0.542 0.000 1.179 151 N CA -0.532 52.326 53.050 -0.320 0.000 0.793 151 N CB 2.924 41.330 38.487 -0.135 0.000 1.366 151 N HN 0.623 nan 8.380 nan 0.000 0.493 152 I N 0.816 120.626 120.570 -1.266 0.000 2.447 152 I HA 0.145 4.315 4.170 -0.001 0.000 0.287 152 I C -0.851 174.988 176.117 -0.462 0.000 1.023 152 I CA -0.638 60.241 61.300 -0.701 0.000 1.083 152 I CB 1.963 39.649 38.000 -0.525 0.000 1.245 152 I HN 0.293 nan 8.210 nan 0.000 0.434 153 D N 6.019 126.306 120.400 -0.190 0.000 2.454 153 D HA 0.194 4.834 4.640 -0.001 0.000 0.225 153 D C 0.454 176.808 176.300 0.091 0.000 1.081 153 D CA -0.115 53.886 54.000 0.000 0.000 0.864 153 D CB 0.506 41.307 40.800 0.001 0.000 1.040 153 D HN 0.450 nan 8.370 nan 0.000 0.517 154 Y N 3.691 123.999 120.300 0.015 0.000 2.657 154 Y HA -0.494 4.056 4.550 -0.001 0.000 0.483 154 Y C 1.111 177.008 175.900 -0.006 0.000 1.002 154 Y CA 3.110 61.222 58.100 0.021 0.000 3.149 154 Y CB -1.039 37.436 38.460 0.025 0.000 0.997 154 Y HN 0.558 nan 8.280 nan 0.000 0.589 155 D N -0.552 119.666 120.400 -0.304 0.000 2.407 155 D HA 0.179 4.819 4.640 -0.001 0.000 0.208 155 D C 0.371 176.570 176.300 -0.169 0.000 1.083 155 D CA 0.687 54.474 54.000 -0.355 0.000 0.844 155 D CB -0.828 39.777 40.800 -0.325 0.000 0.967 155 D HN 0.394 nan 8.370 nan 0.000 0.506 156 C N 1.398 120.633 119.300 -0.108 0.000 2.329 156 C HA 0.618 5.078 4.460 -0.001 0.000 0.329 156 C C -0.095 174.803 174.990 -0.153 0.000 1.275 156 C CA -0.483 58.472 59.018 -0.104 0.000 1.726 156 C CB 0.458 28.157 27.740 -0.068 0.000 2.291 156 C HN 0.076 nan 8.230 nan 0.000 0.514 157 V N 6.676 126.482 119.914 -0.180 0.000 2.406 157 V HA 0.316 4.435 4.120 -0.001 0.000 0.272 157 V C 0.405 176.312 176.094 -0.313 0.000 1.043 157 V CA 0.243 62.339 62.300 -0.340 0.000 0.915 157 V CB 1.457 32.942 31.823 -0.562 0.000 0.988 157 V HN 0.973 nan 8.190 nan 0.000 0.466 158 S N 5.966 121.515 115.700 -0.253 0.000 2.474 158 S HA 0.533 5.003 4.470 -0.001 0.000 0.320 158 S C -0.391 174.183 174.600 -0.043 0.000 1.067 158 S CA -0.372 57.782 58.200 -0.077 0.000 1.127 158 S CB -0.054 63.120 63.200 -0.045 0.000 0.971 158 S HN 0.451 nan 8.310 nan 0.000 0.472 159 F N 1.918 121.994 119.950 0.211 0.000 2.495 159 F HA 0.183 4.710 4.527 -0.001 0.000 0.365 159 F C 1.604 177.451 175.800 0.078 0.000 1.090 159 F CA -0.705 57.393 58.000 0.163 0.000 1.235 159 F CB 0.349 39.442 39.000 0.156 0.000 1.119 159 F HN 0.702 nan 8.300 nan 0.000 0.562 160 C N 1.405 120.799 119.300 0.158 0.000 3.931 160 C HA 0.409 4.869 4.460 -0.001 0.000 0.378 160 C C -0.459 174.575 174.990 0.073 0.000 1.554 160 C CA -0.717 58.331 59.018 0.051 0.000 1.926 160 C CB -1.050 26.644 27.740 -0.078 0.000 2.837 160 C HN 0.708 nan 8.230 nan 0.000 0.701 161 Y N 1.208 121.418 120.300 -0.149 0.000 2.504 161 Y HA 0.711 5.260 4.550 -0.001 0.000 0.344 161 Y C -1.088 174.803 175.900 -0.014 0.000 1.023 161 Y CA -1.150 56.894 58.100 -0.094 0.000 1.020 161 Y CB 1.630 39.856 38.460 -0.390 0.000 1.282 161 Y HN 0.263 nan 8.280 nan 0.000 0.454 162 M N 5.685 124.918 119.600 -0.610 0.000 2.263 162 M HA 0.328 4.807 4.480 -0.001 0.000 0.295 162 M C -1.865 173.978 176.300 -0.762 0.000 1.028 162 M CA -0.795 54.180 55.300 -0.542 0.000 0.921 162 M CB 1.029 33.416 32.600 -0.354 0.000 1.601 162 M HN 0.943 nan 8.290 nan 0.000 0.440 163 H N 3.367 122.097 119.070 -0.568 0.000 2.803 163 H HA 0.227 4.783 4.556 -0.001 0.000 0.330 163 H C -0.171 175.088 175.328 -0.116 0.000 1.057 163 H CA 1.138 57.054 56.048 -0.219 0.000 1.458 163 H CB 0.553 30.359 29.762 0.073 0.000 1.470 163 H HN 0.707 nan 8.280 nan 0.000 0.560 164 H N 3.461 122.231 119.070 -0.500 0.000 2.408 164 H HA 0.176 4.732 4.556 -0.001 0.000 0.271 164 H C 0.004 175.254 175.328 -0.130 0.000 0.957 164 H CA 0.146 56.109 56.048 -0.140 0.000 1.170 164 H CB 0.711 30.530 29.762 0.095 0.000 1.458 164 H HN 0.439 nan 8.280 nan 0.000 0.491 165 M N 0.654 120.207 119.600 -0.077 0.000 2.550 165 M HA 0.259 4.739 4.480 -0.001 0.000 0.292 165 M C -0.499 175.888 176.300 0.146 0.000 1.221 165 M CA -0.594 54.723 55.300 0.028 0.000 0.873 165 M CB 2.839 35.491 32.600 0.087 0.000 1.727 165 M HN 0.054 nan 8.290 nan 0.000 0.459 166 E N 1.988 122.294 120.200 0.176 0.000 2.174 166 E HA 0.551 4.900 4.350 -0.001 0.000 0.282 166 E C -1.071 175.541 176.600 0.021 0.000 0.992 166 E CA -0.351 56.146 56.400 0.161 0.000 0.803 166 E CB 1.159 30.958 29.700 0.166 0.000 1.090 166 E HN 0.547 nan 8.360 nan 0.000 0.396 167 L N 5.251 126.439 121.223 -0.059 0.000 2.468 167 L HA 0.198 4.538 4.340 -0.001 0.000 0.254 167 L C -1.548 175.282 176.870 -0.066 0.000 1.171 167 L CA -1.729 53.056 54.840 -0.092 0.000 0.809 167 L CB 0.143 42.096 42.059 -0.176 0.000 1.155 167 L HN 0.494 nan 8.230 nan 0.000 0.473 168 P HA -0.142 nan 4.420 nan 0.000 0.216 168 P C 1.259 178.533 177.300 -0.044 0.000 1.150 168 P CA 1.298 64.379 63.100 -0.031 0.000 0.837 168 P CB -0.048 31.643 31.700 -0.016 0.000 0.786 169 T N -4.745 109.774 114.554 -0.059 0.000 3.098 169 T HA 0.149 4.499 4.350 -0.001 0.000 0.266 169 T C 1.597 176.233 174.700 -0.107 0.000 1.145 169 T CA 0.691 62.748 62.100 -0.072 0.000 1.092 169 T CB -1.179 67.647 68.868 -0.070 0.000 0.908 169 T HN 0.273 nan 8.240 nan 0.000 0.526 170 G N 1.009 109.733 108.800 -0.127 0.000 2.148 170 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.254 170 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.254 170 G C 0.209 174.875 174.900 -0.391 0.000 0.981 170 G CA 0.142 45.126 45.100 -0.193 0.000 0.670 170 G HN 1.275 nan 8.290 nan 0.000 0.528 171 V N -2.185 117.532 119.914 -0.328 0.000 3.214 171 V HA 0.771 4.891 4.120 -0.001 0.000 0.306 171 V C 0.564 176.403 176.094 -0.426 0.000 1.078 171 V CA -1.238 60.818 62.300 -0.406 0.000 1.077 171 V CB 1.123 32.827 31.823 -0.198 0.000 1.121 171 V HN 0.321 nan 8.190 nan 0.000 0.468 172 H N 1.052 120.174 119.070 0.086 0.000 2.472 172 H HA 0.833 5.389 4.556 -0.001 0.000 0.338 172 H C -0.028 175.458 175.328 0.263 0.000 1.133 172 H CA 0.118 56.338 56.048 0.287 0.000 1.216 172 H CB 1.881 31.859 29.762 0.361 0.000 1.497 172 H HN 1.097 nan 8.280 nan 0.000 0.500 173 A N 1.362 124.436 122.820 0.424 0.000 2.401 173 A HA 0.818 5.138 4.320 -0.001 0.000 0.310 173 A C -0.021 177.921 177.584 0.597 0.000 1.075 173 A CA -0.062 52.207 52.037 0.385 0.000 0.746 173 A CB 2.103 21.081 19.000 -0.038 0.000 1.277 173 A HN 0.857 nan 8.150 nan 0.000 0.425 174 G N -0.662 108.533 108.800 0.658 0.000 2.489 174 G HA2 0.717 4.676 3.960 -0.001 0.000 0.305 174 G HA3 0.717 4.676 3.960 -0.001 0.000 0.305 174 G C -0.572 174.255 174.900 -0.121 0.000 1.311 174 G CA 0.331 45.508 45.100 0.127 0.000 0.813 174 G HN 1.575 nan 8.290 nan 0.000 0.480 175 T N -1.826 112.482 114.554 -0.409 0.000 2.926 175 T HA 0.675 5.025 4.350 -0.001 0.000 0.289 175 T C -0.385 174.218 174.700 -0.160 0.000 1.054 175 T CA -0.113 61.711 62.100 -0.459 0.000 1.015 175 T CB 1.944 70.383 68.868 -0.716 0.000 1.167 175 T HN 0.823 nan 8.240 nan 0.000 0.526 176 D N 0.316 120.522 120.400 -0.324 0.000 2.433 176 D HA 0.138 4.778 4.640 -0.001 0.000 0.255 176 D C 1.021 177.141 176.300 -0.299 0.000 1.226 176 D CA -1.032 52.855 54.000 -0.188 0.000 1.015 176 D CB 0.215 40.844 40.800 -0.286 0.000 1.091 176 D HN 0.303 nan 8.370 nan 0.000 0.527 177 L N -0.136 120.843 121.223 -0.406 0.000 2.627 177 L HA 0.042 4.382 4.340 -0.001 0.000 0.233 177 L C 1.191 177.694 176.870 -0.612 0.000 1.144 177 L CA 0.773 55.140 54.840 -0.789 0.000 0.892 177 L CB -0.857 40.202 42.059 -1.666 0.000 1.039 177 L HN 0.482 nan 8.230 nan 0.000 0.442 178 E N -0.269 119.751 120.200 -0.299 0.000 2.479 178 E HA 0.130 4.480 4.350 -0.001 0.000 0.193 178 E C 1.414 177.923 176.600 -0.152 0.000 1.049 178 E CA 0.638 56.952 56.400 -0.143 0.000 0.870 178 E CB 0.597 30.256 29.700 -0.067 0.000 0.944 178 E HN 0.435 nan 8.360 nan 0.000 0.492 179 G N 2.171 110.837 108.800 -0.224 0.000 2.143 179 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.249 179 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.249 179 G C 0.123 174.852 174.900 -0.285 0.000 0.981 179 G CA 0.063 45.025 45.100 -0.230 0.000 0.665 179 G HN 0.163 nan 8.290 nan 0.000 0.528 180 K N 0.054 120.281 120.400 -0.287 0.000 2.234 180 K HA 0.500 4.819 4.320 -0.001 0.000 0.277 180 K C -0.030 176.368 176.600 -0.337 0.000 1.038 180 K CA -0.751 55.389 56.287 -0.245 0.000 0.888 180 K CB 0.894 33.276 32.500 -0.198 0.000 1.091 180 K HN 0.068 nan 8.250 nan 0.000 0.467 181 F N 1.903 121.718 119.950 -0.224 0.000 2.553 181 F HA -0.018 4.509 4.527 -0.000 0.000 0.356 181 F C 0.529 176.233 175.800 -0.160 0.000 1.142 181 F CA 0.373 58.291 58.000 -0.137 0.000 1.322 181 F CB 0.280 39.261 39.000 -0.032 0.000 1.126 181 F HN 0.378 nan 8.300 nan 0.000 0.599 182 Y N 2.062 122.527 120.300 0.276 0.000 2.359 182 Y HA 0.444 4.994 4.550 -0.001 0.000 0.334 182 Y C 0.825 176.889 175.900 0.273 0.000 1.058 182 Y CA 0.283 58.536 58.100 0.256 0.000 1.244 182 Y CB 0.433 39.109 38.460 0.361 0.000 1.187 182 Y HN 0.852 nan 8.280 nan 0.000 0.510 183 G N 4.306 113.062 108.800 -0.074 0.000 2.760 183 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.246 183 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.246 183 G C -2.290 172.319 174.900 -0.484 0.000 1.359 183 G CA -0.694 44.146 45.100 -0.433 0.000 0.861 183 G HN 0.517 nan 8.290 nan 0.000 0.541 184 P HA 0.270 nan 4.420 nan 0.000 0.255 184 P C 0.188 177.100 177.300 -0.646 0.000 1.357 184 P CA 0.047 62.764 63.100 -0.638 0.000 0.839 184 P CB -0.186 31.200 31.700 -0.523 0.000 1.356 185 F N 1.050 120.869 119.950 -0.219 0.000 2.378 185 F HA 0.309 4.836 4.527 -0.001 0.000 0.319 185 F C 1.262 176.566 175.800 -0.827 0.000 1.155 185 F CA -0.990 56.754 58.000 -0.427 0.000 1.157 185 F CB 0.169 38.949 39.000 -0.367 0.000 1.252 185 F HN -0.252 nan 8.300 nan 0.000 0.550 186 V N -1.690 117.899 119.914 -0.542 0.000 2.962 186 V HA 0.470 4.590 4.120 -0.001 0.000 0.313 186 V C -0.941 174.940 176.094 -0.355 0.000 1.099 186 V CA -1.183 60.842 62.300 -0.459 0.000 0.971 186 V CB 1.875 33.608 31.823 -0.150 0.000 1.028 186 V HN 0.709 nan 8.190 nan 0.000 0.430 187 D N 2.341 122.721 120.400 -0.032 0.000 2.845 187 D HA 0.274 4.914 4.640 -0.001 0.000 0.235 187 D C 0.268 176.717 176.300 0.248 0.000 1.158 187 D CA -0.248 53.907 54.000 0.258 0.000 0.990 187 D CB -0.294 40.807 40.800 0.502 0.000 1.094 187 D HN 0.856 nan 8.370 nan 0.000 0.486 188 R N -1.284 119.279 120.500 0.104 0.000 2.817 188 R HA 0.558 4.897 4.340 -0.001 0.000 0.268 188 R C -0.983 175.325 176.300 0.013 0.000 1.027 188 R CA -1.165 54.978 56.100 0.073 0.000 0.928 188 R CB 0.619 30.956 30.300 0.061 0.000 1.228 188 R HN -0.092 nan 8.270 nan 0.000 0.469 189 Q N 1.347 121.147 119.800 -0.001 0.000 2.421 189 Q HA 0.358 4.697 4.340 -0.001 0.000 0.242 189 Q C -1.224 174.773 176.000 -0.005 0.000 1.024 189 Q CA 0.247 56.043 55.803 -0.011 0.000 0.891 189 Q CB 1.193 29.921 28.738 -0.017 0.000 1.222 189 Q HN 0.709 nan 8.270 nan 0.000 0.483 190 T N 1.067 115.619 114.554 -0.002 0.000 2.645 190 T HA 0.794 5.143 4.350 -0.001 0.000 0.300 190 T C -1.580 173.124 174.700 0.006 0.000 1.210 190 T CA -0.148 61.952 62.100 0.001 0.000 1.034 190 T CB 0.832 69.701 68.868 0.001 0.000 1.537 190 T HN 0.462 nan 8.240 nan 0.000 0.492 191 A N 2.396 125.220 122.820 0.008 0.000 2.316 191 A HA 0.669 4.989 4.320 -0.001 0.000 0.311 191 A C -0.285 177.314 177.584 0.024 0.000 1.339 191 A CA -0.245 51.800 52.037 0.013 0.000 0.960 191 A CB -0.562 18.443 19.000 0.008 0.000 1.152 191 A HN 0.702 nan 8.150 nan 0.000 0.547 192 Q N 1.232 121.057 119.800 0.041 0.000 2.386 192 Q HA 0.734 5.074 4.340 -0.001 0.000 0.274 192 Q C -1.208 174.855 176.000 0.106 0.000 1.011 192 Q CA -0.826 55.028 55.803 0.085 0.000 0.867 192 Q CB 1.766 30.574 28.738 0.117 0.000 1.409 192 Q HN 1.058 nan 8.270 nan 0.000 0.395 193 A N 1.330 124.241 122.820 0.152 0.000 2.475 193 A HA 0.902 5.222 4.320 -0.001 0.000 0.301 193 A C -0.532 177.220 177.584 0.279 0.000 1.059 193 A CA -0.343 51.778 52.037 0.140 0.000 0.710 193 A CB 1.659 20.707 19.000 0.079 0.000 1.288 193 A HN 1.088 nan 8.150 nan 0.000 0.408 194 A N 0.752 123.699 122.820 0.212 0.000 2.561 194 A HA 0.471 4.791 4.320 -0.001 0.000 0.234 194 A C 1.019 178.725 177.584 0.202 0.000 1.055 194 A CA 0.670 52.870 52.037 0.272 0.000 0.756 194 A CB -0.393 18.671 19.000 0.107 0.000 0.986 194 A HN 2.045 nan 8.150 nan 0.000 0.505 195 G N 0.987 109.916 108.800 0.215 0.000 2.667 195 G HA2 0.436 4.396 3.960 -0.001 0.000 0.250 195 G HA3 0.436 4.396 3.960 -0.001 0.000 0.250 195 G C 0.575 175.526 174.900 0.085 0.000 1.212 195 G CA 0.282 45.455 45.100 0.122 0.000 0.874 195 G HN 1.470 nan 8.290 nan 0.000 0.561 196 T N -0.944 113.642 114.554 0.054 0.000 2.934 196 T HA 0.176 4.526 4.350 -0.001 0.000 0.306 196 T C -0.028 174.688 174.700 0.027 0.000 1.042 196 T CA -0.197 61.922 62.100 0.032 0.000 1.145 196 T CB 1.165 70.046 68.868 0.022 0.000 0.982 196 T HN 0.454 nan 8.240 nan 0.000 0.544 197 D N 1.164 121.569 120.400 0.008 0.000 2.388 197 D HA 0.603 5.242 4.640 -0.001 0.000 0.254 197 D C 0.265 176.551 176.300 -0.023 0.000 1.111 197 D CA -0.263 53.731 54.000 -0.010 0.000 0.993 197 D CB 1.563 42.347 40.800 -0.028 0.000 1.118 197 D HN 0.901 nan 8.370 nan 0.000 0.502 198 T N -2.369 112.159 114.554 -0.043 0.000 2.865 198 T HA 0.525 4.875 4.350 -0.001 0.000 0.294 198 T C -0.270 174.351 174.700 -0.132 0.000 1.119 198 T CA -0.864 61.200 62.100 -0.060 0.000 1.007 198 T CB 1.018 69.871 68.868 -0.025 0.000 1.225 198 T HN 0.182 nan 8.240 nan 0.000 0.515 199 T N 1.506 115.920 114.554 -0.234 0.000 2.869 199 T HA 0.409 4.758 4.350 -0.001 0.000 0.295 199 T C 0.369 174.865 174.700 -0.340 0.000 0.987 199 T CA -0.375 61.473 62.100 -0.420 0.000 1.109 199 T CB -0.097 68.225 68.868 -0.909 0.000 0.932 199 T HN 0.484 nan 8.240 nan 0.000 0.518 200 I N 4.044 124.464 120.570 -0.250 0.000 2.293 200 I HA 0.056 4.225 4.170 -0.001 0.000 0.299 200 I C 1.762 177.825 176.117 -0.090 0.000 1.153 200 I CA -0.177 61.041 61.300 -0.136 0.000 1.302 200 I CB 0.023 37.962 38.000 -0.101 0.000 1.460 200 I HN 0.731 nan 8.210 nan 0.000 0.552 201 T N 4.582 119.131 114.554 -0.010 0.000 2.665 201 T HA -0.230 4.120 4.350 -0.001 0.000 0.268 201 T C 1.870 176.642 174.700 0.120 0.000 1.035 201 T CA 1.467 63.679 62.100 0.186 0.000 1.151 201 T CB -0.129 68.956 68.868 0.361 0.000 0.862 201 T HN 0.530 nan 8.240 nan 0.000 0.438 202 L N 1.770 122.984 121.223 -0.016 0.000 2.081 202 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 202 L C 1.851 178.755 176.870 0.055 0.000 1.080 202 L CA 1.777 56.588 54.840 -0.049 0.000 0.754 202 L CB -0.701 41.207 42.059 -0.252 0.000 0.893 202 L HN 0.103 nan 8.230 nan 0.000 0.433 203 N N -1.038 117.695 118.700 0.055 0.000 2.250 203 N HA -0.073 4.667 4.740 -0.001 0.000 0.181 203 N C 1.826 177.451 175.510 0.193 0.000 1.017 203 N CA 1.441 54.565 53.050 0.123 0.000 0.866 203 N CB -0.314 38.214 38.487 0.068 0.000 0.985 203 N HN 0.266 nan 8.380 nan 0.000 0.429 204 V N 1.316 121.322 119.914 0.153 0.000 2.358 204 V HA -0.147 3.973 4.120 -0.001 0.000 0.246 204 V C 2.284 178.533 176.094 0.259 0.000 1.047 204 V CA 1.135 63.565 62.300 0.215 0.000 1.035 204 V CB -0.547 31.414 31.823 0.229 0.000 0.658 204 V HN 0.224 nan 8.190 nan 0.000 0.452 205 L N 0.208 121.553 121.223 0.203 0.000 2.046 205 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 205 L C 2.782 179.814 176.870 0.269 0.000 1.077 205 L CA 1.595 56.539 54.840 0.173 0.000 0.747 205 L CB -0.853 41.295 42.059 0.149 0.000 0.896 205 L HN 0.356 nan 8.230 nan 0.000 0.432 206 A N -0.558 122.433 122.820 0.285 0.000 1.892 206 A HA -0.302 4.018 4.320 -0.001 0.000 0.218 206 A C 2.024 179.766 177.584 0.264 0.000 1.188 206 A CA 1.958 54.169 52.037 0.290 0.000 0.631 206 A CB -1.209 17.935 19.000 0.240 0.000 0.822 206 A HN 0.651 nan 8.150 nan 0.000 0.447 207 W N 0.360 121.699 121.300 0.064 0.000 2.425 207 W HA -0.040 4.620 4.660 -0.001 0.000 0.277 207 W C 1.699 178.145 176.519 -0.121 0.000 1.231 207 W CA 1.446 58.768 57.345 -0.040 0.000 1.248 207 W CB -0.122 29.365 29.460 0.046 0.000 1.117 207 W HN 0.257 nan 8.180 nan 0.000 0.568 208 L N -0.916 120.282 121.223 -0.042 0.000 2.109 208 L HA -0.222 4.118 4.340 -0.001 0.000 0.207 208 L C 2.190 178.915 176.870 -0.243 0.000 1.086 208 L CA 1.042 55.692 54.840 -0.317 0.000 0.760 208 L CB -1.045 40.844 42.059 -0.284 0.000 0.910 208 L HN -0.038 nan 8.230 nan 0.000 0.437 209 Y N 0.190 120.428 120.300 -0.104 0.000 2.128 209 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 209 Y C 2.705 178.473 175.900 -0.219 0.000 1.154 209 Y CA 1.337 59.369 58.100 -0.113 0.000 1.149 209 Y CB -0.805 37.609 38.460 -0.077 0.000 0.976 209 Y HN 0.131 nan 8.280 nan 0.000 0.505 210 A N 0.047 122.760 122.820 -0.179 0.000 1.917 210 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 210 A C 2.450 179.713 177.584 -0.534 0.000 1.182 210 A CA 2.161 53.908 52.037 -0.483 0.000 0.633 210 A CB -1.295 17.202 19.000 -0.838 0.000 0.819 210 A HN 0.438 nan 8.150 nan 0.000 0.448 211 A N -0.791 121.708 122.820 -0.535 0.000 1.898 211 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 211 A C 2.240 179.714 177.584 -0.183 0.000 1.181 211 A CA 1.659 53.440 52.037 -0.426 0.000 0.620 211 A CB -0.867 17.851 19.000 -0.469 0.000 0.819 211 A HN 0.379 nan 8.150 nan 0.000 0.442 212 V N 0.364 120.214 119.914 -0.107 0.000 2.261 212 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 212 V C 2.402 178.420 176.094 -0.126 0.000 1.047 212 V CA 2.102 64.330 62.300 -0.120 0.000 1.015 212 V CB -0.738 31.019 31.823 -0.111 0.000 0.642 212 V HN 0.588 nan 8.190 nan 0.000 0.446 213 I N 0.719 121.211 120.570 -0.130 0.000 2.300 213 I HA -0.340 3.829 4.170 -0.001 0.000 0.252 213 I C 2.350 178.374 176.117 -0.155 0.000 1.119 213 I CA 2.083 63.301 61.300 -0.137 0.000 1.384 213 I CB -0.547 37.352 38.000 -0.168 0.000 1.062 213 I HN 0.482 nan 8.210 nan 0.000 0.426 214 N N 0.407 118.988 118.700 -0.198 0.000 2.457 214 N HA -0.090 4.650 4.740 -0.001 0.000 0.180 214 N C 1.420 176.866 175.510 -0.106 0.000 1.050 214 N CA 0.946 53.894 53.050 -0.170 0.000 0.906 214 N CB 0.323 38.681 38.487 -0.215 0.000 0.968 214 N HN 0.467 nan 8.380 nan 0.000 0.445 215 G N 0.624 109.363 108.800 -0.101 0.000 2.184 215 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.206 215 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.206 215 G C -0.769 174.092 174.900 -0.066 0.000 0.995 215 G CA -0.158 44.897 45.100 -0.075 0.000 0.651 215 G HN 0.364 nan 8.290 nan 0.000 0.511 216 D N 0.360 120.723 120.400 -0.062 0.000 2.383 216 D HA 0.534 5.174 4.640 -0.001 0.000 0.252 216 D C 1.454 177.577 176.300 -0.296 0.000 1.166 216 D CA 0.027 54.002 54.000 -0.041 0.000 0.879 216 D CB 0.629 41.501 40.800 0.121 0.000 1.164 216 D HN 0.444 nan 8.370 nan 0.000 0.462 217 R N 2.406 122.706 120.500 -0.334 0.000 2.541 217 R HA 0.068 4.407 4.340 -0.001 0.000 0.332 217 R C 1.618 177.582 176.300 -0.560 0.000 0.951 217 R CA -0.289 55.483 56.100 -0.546 0.000 1.136 217 R CB 0.393 30.518 30.300 -0.292 0.000 1.449 217 R HN 0.631 nan 8.270 nan 0.000 0.531 218 W N 1.560 122.615 121.300 -0.409 0.000 2.374 218 W HA -0.151 4.509 4.660 -0.001 0.000 0.288 218 W C 0.692 177.099 176.519 -0.186 0.000 1.218 218 W CA 0.676 57.896 57.345 -0.209 0.000 1.245 218 W CB -0.651 28.779 29.460 -0.051 0.000 1.126 218 W HN -0.012 nan 8.180 nan 0.000 0.545 219 F N 0.622 120.117 119.950 -0.759 0.000 2.732 219 F HA 0.458 4.984 4.527 -0.001 0.000 0.303 219 F C 0.756 176.308 175.800 -0.414 0.000 1.110 219 F CA -1.225 56.233 58.000 -0.904 0.000 1.355 219 F CB -1.478 36.592 39.000 -1.550 0.000 1.081 219 F HN -0.345 nan 8.300 nan 0.000 0.565 220 L N 2.581 123.480 121.223 -0.541 0.000 2.483 220 L HA 0.038 4.378 4.340 -0.001 0.000 0.275 220 L C 0.671 177.452 176.870 -0.149 0.000 1.220 220 L CA -0.442 54.193 54.840 -0.340 0.000 0.833 220 L CB 0.189 42.034 42.059 -0.357 0.000 1.102 220 L HN 0.326 nan 8.230 nan 0.000 0.490 221 N N 2.065 120.707 118.700 -0.097 0.000 2.492 221 N HA 0.005 4.744 4.740 -0.001 0.000 0.262 221 N C 0.199 175.657 175.510 -0.088 0.000 1.202 221 N CA -0.440 52.589 53.050 -0.036 0.000 0.926 221 N CB 0.995 39.482 38.487 0.001 0.000 1.078 221 N HN 0.453 nan 8.380 nan 0.000 0.454 222 R N 0.869 121.310 120.500 -0.098 0.000 2.254 222 R HA 0.292 4.631 4.340 -0.001 0.000 0.195 222 R C -0.265 175.582 176.300 -0.755 0.000 0.957 222 R CA 0.288 56.149 56.100 -0.398 0.000 1.024 222 R CB -0.409 29.625 30.300 -0.444 0.000 0.952 222 R HN 0.566 nan 8.270 nan 0.000 0.484 223 F N -0.958 118.994 119.950 0.002 0.000 2.629 223 F HA 0.349 4.876 4.527 -0.001 0.000 0.316 223 F C 0.642 176.445 175.800 0.006 0.000 1.081 223 F CA -1.304 56.700 58.000 0.006 0.000 0.954 223 F CB 1.074 40.082 39.000 0.014 0.000 1.337 223 F HN -0.275 nan 8.300 nan 0.000 0.474 224 T N -2.046 112.630 114.554 0.204 0.000 2.899 224 T HA 0.587 4.937 4.350 -0.001 0.000 0.284 224 T C -0.313 174.462 174.700 0.125 0.000 1.004 224 T CA -0.457 61.714 62.100 0.118 0.000 1.043 224 T CB 1.816 70.736 68.868 0.086 0.000 1.013 224 T HN 0.677 nan 8.240 nan 0.000 0.518 225 T N 0.231 114.842 114.554 0.095 0.000 2.864 225 T HA 0.738 5.088 4.350 -0.001 0.000 0.289 225 T C -0.557 174.194 174.700 0.084 0.000 1.082 225 T CA -0.538 61.624 62.100 0.103 0.000 1.009 225 T CB 1.559 70.517 68.868 0.149 0.000 1.234 225 T HN 1.110 nan 8.240 nan 0.000 0.526 226 T N 0.706 115.319 114.554 0.099 0.000 2.942 226 T HA 0.530 4.879 4.350 -0.001 0.000 0.289 226 T C 1.138 175.915 174.700 0.128 0.000 1.044 226 T CA -0.804 61.348 62.100 0.086 0.000 1.023 226 T CB 1.190 70.101 68.868 0.071 0.000 1.123 226 T HN 0.290 nan 8.240 nan 0.000 0.512 227 L N 1.414 122.700 121.223 0.106 0.000 2.012 227 L HA -0.079 4.260 4.340 -0.001 0.000 0.210 227 L C 2.313 179.298 176.870 0.191 0.000 1.073 227 L CA 1.885 56.813 54.840 0.148 0.000 0.748 227 L CB -1.141 40.976 42.059 0.097 0.000 0.891 227 L HN 0.680 nan 8.230 nan 0.000 0.431 228 N N -0.176 118.597 118.700 0.122 0.000 2.069 228 N HA -0.194 4.546 4.740 -0.001 0.000 0.191 228 N C 1.504 177.072 175.510 0.095 0.000 1.031 228 N CA 1.727 54.835 53.050 0.098 0.000 0.852 228 N CB -0.542 37.984 38.487 0.064 0.000 1.018 228 N HN 0.378 nan 8.380 nan 0.000 0.423 229 D N -0.246 120.213 120.400 0.099 0.000 2.178 229 D HA -0.088 4.552 4.640 -0.001 0.000 0.202 229 D C 1.701 178.049 176.300 0.082 0.000 0.974 229 D CA 0.253 54.297 54.000 0.073 0.000 0.841 229 D CB -0.422 40.418 40.800 0.066 0.000 0.953 229 D HN 0.213 nan 8.370 nan 0.000 0.478 230 F N 1.928 121.891 119.950 0.022 0.000 2.134 230 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 230 F C 1.755 177.572 175.800 0.029 0.000 1.097 230 F CA 1.198 59.209 58.000 0.018 0.000 1.264 230 F CB -0.096 38.921 39.000 0.027 0.000 1.001 230 F HN -0.153 nan 8.300 nan 0.000 0.479 231 N N 0.546 119.244 118.700 -0.003 0.000 2.409 231 N HA -0.048 4.692 4.740 -0.001 0.000 0.179 231 N C 1.948 177.405 175.510 -0.088 0.000 1.032 231 N CA 0.893 53.913 53.050 -0.050 0.000 0.898 231 N CB -0.317 38.233 38.487 0.106 0.000 0.971 231 N HN 0.363 nan 8.380 nan 0.000 0.441 232 L N -0.076 121.109 121.223 -0.065 0.000 2.046 232 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 232 L C 2.068 178.894 176.870 -0.074 0.000 1.077 232 L CA 0.837 55.648 54.840 -0.049 0.000 0.747 232 L CB -0.367 41.679 42.059 -0.022 0.000 0.896 232 L HN -0.029 nan 8.230 nan 0.000 0.432 233 V N -0.249 119.579 119.914 -0.143 0.000 2.323 233 V HA -0.224 3.896 4.120 -0.001 0.000 0.244 233 V C 2.760 178.784 176.094 -0.117 0.000 1.041 233 V CA 1.508 63.744 62.300 -0.107 0.000 1.025 233 V CB -0.973 30.732 31.823 -0.196 0.000 0.656 233 V HN 0.453 nan 8.190 nan 0.000 0.451 234 A N 0.074 122.648 122.820 -0.411 0.000 1.881 234 A HA -0.374 3.946 4.320 -0.001 0.000 0.219 234 A C 2.239 179.837 177.584 0.024 0.000 1.215 234 A CA 2.970 54.814 52.037 -0.321 0.000 0.648 234 A CB -0.671 18.135 19.000 -0.324 0.000 0.832 234 A HN 0.509 nan 8.150 nan 0.000 0.455 235 M N -1.009 118.597 119.600 0.010 0.000 2.229 235 M HA -0.126 4.354 4.480 -0.001 0.000 0.264 235 M C 1.964 178.292 176.300 0.046 0.000 1.063 235 M CA 1.560 56.894 55.300 0.057 0.000 1.114 235 M CB -0.248 32.369 32.600 0.029 0.000 1.387 235 M HN 0.344 nan 8.290 nan 0.000 0.420 236 K N -0.679 119.735 120.400 0.022 0.000 2.211 236 K HA -0.169 4.151 4.320 -0.001 0.000 0.204 236 K C 0.852 177.344 176.600 -0.180 0.000 1.047 236 K CA 1.246 57.485 56.287 -0.079 0.000 0.935 236 K CB -0.056 32.382 32.500 -0.104 0.000 0.728 236 K HN 0.387 nan 8.250 nan 0.000 0.452 237 Y N -0.295 120.002 120.300 -0.006 0.000 2.467 237 Y HA 0.089 4.639 4.550 -0.001 0.000 0.250 237 Y C 0.279 176.306 175.900 0.212 0.000 1.155 237 Y CA -0.441 57.692 58.100 0.055 0.000 1.249 237 Y CB 0.451 38.869 38.460 -0.071 0.000 1.146 237 Y HN 0.097 nan 8.280 nan 0.000 0.524 238 N N -0.810 118.046 118.700 0.259 0.000 2.862 238 N HA -0.250 4.489 4.740 -0.001 0.000 0.248 238 N C -1.276 174.350 175.510 0.194 0.000 1.116 238 N CA 0.277 53.428 53.050 0.169 0.000 0.727 238 N CB -1.840 36.701 38.487 0.091 0.000 1.083 238 N HN 0.224 nan 8.380 nan 0.000 0.555 239 Y N 1.011 121.347 120.300 0.059 0.000 2.335 239 Y HA 0.354 4.903 4.550 -0.001 0.000 0.323 239 Y C 1.147 177.083 175.900 0.060 0.000 1.224 239 Y CA -0.673 57.461 58.100 0.057 0.000 1.241 239 Y CB 0.802 39.293 38.460 0.052 0.000 1.235 239 Y HN 0.166 nan 8.280 nan 0.000 0.492 240 E N 5.126 125.422 120.200 0.159 0.000 2.354 240 E HA 0.229 4.578 4.350 -0.001 0.000 0.269 240 E C -2.493 174.243 176.600 0.227 0.000 1.036 240 E CA -2.027 54.460 56.400 0.145 0.000 0.876 240 E CB 0.646 30.401 29.700 0.091 0.000 1.009 240 E HN 0.234 nan 8.360 nan 0.000 0.416 241 P HA 0.034 nan 4.420 nan 0.000 0.272 241 P C -0.921 176.568 177.300 0.315 0.000 1.230 241 P CA -0.306 62.930 63.100 0.227 0.000 0.788 241 P CB 0.628 32.417 31.700 0.149 0.000 0.949 242 L N 1.994 123.439 121.223 0.370 0.000 2.325 242 L HA 0.513 4.853 4.340 -0.001 0.000 0.279 242 L C 0.628 177.602 176.870 0.174 0.000 1.054 242 L CA 0.217 55.286 54.840 0.380 0.000 0.804 242 L CB 1.286 43.549 42.059 0.340 0.000 1.200 242 L HN 0.573 nan 8.230 nan 0.000 0.436 243 T N 0.018 114.575 114.554 0.004 0.000 2.927 243 T HA 0.309 4.659 4.350 -0.001 0.000 0.286 243 T C 0.496 175.172 174.700 -0.039 0.000 1.040 243 T CA -0.445 61.596 62.100 -0.099 0.000 1.010 243 T CB 1.342 70.032 68.868 -0.297 0.000 1.177 243 T HN 0.509 nan 8.240 nan 0.000 0.546 244 Q N 0.181 119.966 119.800 -0.026 0.000 2.170 244 Q HA -0.095 4.244 4.340 -0.001 0.000 0.203 244 Q C 1.454 177.463 176.000 0.015 0.000 0.976 244 Q CA 2.009 57.816 55.803 0.007 0.000 0.858 244 Q CB -0.688 28.055 28.738 0.007 0.000 0.907 244 Q HN 0.750 nan 8.270 nan 0.000 0.433 245 D N -0.921 119.464 120.400 -0.024 0.000 2.144 245 D HA -0.144 4.496 4.640 -0.001 0.000 0.200 245 D C 1.577 177.948 176.300 0.118 0.000 0.978 245 D CA 1.043 55.052 54.000 0.015 0.000 0.833 245 D CB -0.195 40.592 40.800 -0.022 0.000 0.961 245 D HN 0.417 nan 8.370 nan 0.000 0.470 246 H N 0.093 119.194 119.070 0.051 0.000 2.353 246 H HA -0.035 4.521 4.556 -0.001 0.000 0.300 246 H C 2.375 177.728 175.328 0.040 0.000 1.090 246 H CA 0.436 56.517 56.048 0.055 0.000 1.327 246 H CB -0.631 29.170 29.762 0.066 0.000 1.383 246 H HN 0.014 nan 8.280 nan 0.000 0.508 247 V N 1.269 121.279 119.914 0.161 0.000 2.332 247 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 247 V C 1.998 178.131 176.094 0.065 0.000 1.055 247 V CA 2.068 64.420 62.300 0.086 0.000 1.038 247 V CB -0.303 31.551 31.823 0.051 0.000 0.651 247 V HN 0.380 nan 8.190 nan 0.000 0.450 248 D N 0.021 120.460 120.400 0.065 0.000 2.097 248 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 248 D C 2.034 178.361 176.300 0.045 0.000 0.984 248 D CA 1.265 55.293 54.000 0.046 0.000 0.826 248 D CB -0.280 40.548 40.800 0.046 0.000 0.973 248 D HN 0.396 nan 8.370 nan 0.000 0.460 249 I N 0.563 121.177 120.570 0.074 0.000 2.502 249 I HA -0.232 3.937 4.170 -0.001 0.000 0.258 249 I C 1.982 178.114 176.117 0.024 0.000 1.172 249 I CA 0.721 62.062 61.300 0.070 0.000 1.430 249 I CB -0.021 38.044 38.000 0.108 0.000 1.086 249 I HN -0.019 nan 8.210 nan 0.000 0.440 250 L N -0.421 120.805 121.223 0.005 0.000 2.585 250 L HA 0.163 4.503 4.340 -0.001 0.000 0.226 250 L C 2.400 179.181 176.870 -0.148 0.000 1.113 250 L CA 0.278 55.071 54.840 -0.078 0.000 0.876 250 L CB -0.653 41.399 42.059 -0.012 0.000 1.072 250 L HN 0.277 nan 8.230 nan 0.000 0.468 251 G N 2.320 111.079 108.800 -0.069 0.000 2.913 251 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.269 251 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.269 251 G C -0.721 174.114 174.900 -0.109 0.000 1.091 251 G CA 1.544 46.603 45.100 -0.067 0.000 0.753 251 G HN 0.277 nan 8.290 nan 0.000 0.776 252 P HA -0.020 nan 4.420 nan 0.000 0.216 252 P C 2.201 179.391 177.300 -0.184 0.000 1.150 252 P CA 0.922 63.955 63.100 -0.112 0.000 0.837 252 P CB -0.185 31.466 31.700 -0.082 0.000 0.786 253 L N -1.185 119.854 121.223 -0.306 0.000 2.056 253 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 253 L C 2.629 179.163 176.870 -0.561 0.000 1.078 253 L CA 1.551 56.087 54.840 -0.506 0.000 0.749 253 L CB -1.040 40.528 42.059 -0.818 0.000 0.901 253 L HN 0.038 nan 8.230 nan 0.000 0.433 254 S N -0.420 114.969 115.700 -0.518 0.000 2.370 254 S HA -0.216 4.253 4.470 -0.001 0.000 0.226 254 S C 2.133 176.688 174.600 -0.074 0.000 1.033 254 S CA 1.337 59.432 58.200 -0.175 0.000 1.011 254 S CB -0.109 63.044 63.200 -0.079 0.000 0.852 254 S HN 0.454 nan 8.310 nan 0.000 0.457 255 A N 0.709 123.470 122.820 -0.098 0.000 1.877 255 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 255 A C 2.111 179.662 177.584 -0.055 0.000 1.186 255 A CA 1.720 53.721 52.037 -0.060 0.000 0.620 255 A CB -0.857 18.108 19.000 -0.060 0.000 0.822 255 A HN 0.685 nan 8.150 nan 0.000 0.443 256 Q N -0.962 118.791 119.800 -0.078 0.000 2.226 256 Q HA -0.114 4.226 4.340 -0.001 0.000 0.204 256 Q C 2.004 177.981 176.000 -0.037 0.000 0.975 256 Q CA 1.869 57.635 55.803 -0.062 0.000 0.866 256 Q CB -0.126 28.562 28.738 -0.082 0.000 0.915 256 Q HN 0.904 nan 8.270 nan 0.000 0.440 257 T N -5.701 108.847 114.554 -0.010 0.000 2.990 257 T HA 0.294 4.644 4.350 -0.001 0.000 0.249 257 T C 1.363 176.077 174.700 0.023 0.000 1.039 257 T CA 0.368 62.487 62.100 0.032 0.000 1.036 257 T CB 0.745 69.709 68.868 0.160 0.000 0.994 257 T HN 0.319 nan 8.240 nan 0.000 0.489 258 G N 1.701 110.515 108.800 0.025 0.000 2.143 258 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.248 258 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.248 258 G C -0.051 174.867 174.900 0.029 0.000 0.991 258 G CA 0.194 45.302 45.100 0.014 0.000 0.689 258 G HN 0.658 nan 8.290 nan 0.000 0.522 259 I N 1.330 121.957 120.570 0.094 0.000 2.382 259 I HA 0.583 4.752 4.170 -0.001 0.000 0.285 259 I C 0.905 177.109 176.117 0.144 0.000 1.007 259 I CA -0.582 60.761 61.300 0.072 0.000 1.142 259 I CB 1.525 39.527 38.000 0.003 0.000 1.289 259 I HN 0.289 nan 8.210 nan 0.000 0.453 260 A N 5.422 128.282 122.820 0.067 0.000 2.448 260 A HA 0.221 4.540 4.320 -0.001 0.000 0.239 260 A C 1.262 178.911 177.584 0.108 0.000 1.080 260 A CA -0.206 51.874 52.037 0.073 0.000 0.779 260 A CB 0.522 19.539 19.000 0.029 0.000 1.026 260 A HN 0.604 nan 8.150 nan 0.000 0.499 261 V N 1.426 121.407 119.914 0.110 0.000 2.307 261 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 261 V C 2.288 178.398 176.094 0.026 0.000 1.045 261 V CA 1.452 63.832 62.300 0.134 0.000 1.024 261 V CB -0.677 31.198 31.823 0.086 0.000 0.651 261 V HN 0.786 nan 8.190 nan 0.000 0.449 262 L N -0.057 121.165 121.223 -0.001 0.000 2.201 262 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 262 L C 2.138 178.986 176.870 -0.036 0.000 1.105 262 L CA 1.806 56.623 54.840 -0.037 0.000 0.775 262 L CB -1.371 40.682 42.059 -0.011 0.000 0.913 262 L HN 0.402 nan 8.230 nan 0.000 0.440 263 D N -0.903 119.483 120.400 -0.023 0.000 2.117 263 D HA -0.217 4.423 4.640 -0.001 0.000 0.198 263 D C 2.117 178.375 176.300 -0.069 0.000 0.982 263 D CA 0.968 54.947 54.000 -0.035 0.000 0.828 263 D CB 0.025 40.802 40.800 -0.039 0.000 0.967 263 D HN 0.084 nan 8.370 nan 0.000 0.464 264 M N -0.137 119.401 119.600 -0.105 0.000 2.175 264 M HA -0.079 4.400 4.480 -0.001 0.000 0.264 264 M C 1.811 178.025 176.300 -0.142 0.000 1.063 264 M CA 1.095 56.290 55.300 -0.174 0.000 1.119 264 M CB -0.266 32.130 32.600 -0.339 0.000 1.377 264 M HN 0.066 nan 8.290 nan 0.000 0.415 265 C N -0.366 118.819 119.300 -0.192 0.000 2.432 265 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 265 C C 2.855 177.802 174.990 -0.071 0.000 1.249 265 C CA 0.899 59.687 59.018 -0.383 0.000 1.725 265 C CB -1.728 25.625 27.740 -0.645 0.000 2.028 265 C HN 0.697 nan 8.230 nan 0.000 0.477 266 A N 0.709 123.528 122.820 -0.002 0.000 1.892 266 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 266 A C 2.366 179.996 177.584 0.076 0.000 1.188 266 A CA 2.438 54.526 52.037 0.085 0.000 0.631 266 A CB -0.988 18.053 19.000 0.070 0.000 0.822 266 A HN 0.609 nan 8.150 nan 0.000 0.447 267 A N -0.666 122.168 122.820 0.023 0.000 1.877 267 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 267 A C 2.146 179.738 177.584 0.012 0.000 1.186 267 A CA 1.756 53.808 52.037 0.025 0.000 0.620 267 A CB -0.676 18.341 19.000 0.028 0.000 0.822 267 A HN 0.749 nan 8.150 nan 0.000 0.443 268 L N 0.243 121.472 121.223 0.010 0.000 1.989 268 L HA -0.190 4.150 4.340 -0.001 0.000 0.211 268 L C 2.314 179.170 176.870 -0.025 0.000 1.071 268 L CA 2.810 57.657 54.840 0.011 0.000 0.749 268 L CB -0.727 41.391 42.059 0.099 0.000 0.890 268 L HN 0.494 nan 8.230 nan 0.000 0.431 269 K N -0.464 119.992 120.400 0.093 0.000 2.089 269 K HA -0.267 4.052 4.320 -0.001 0.000 0.210 269 K C 1.867 178.406 176.600 -0.100 0.000 1.048 269 K CA 2.358 58.616 56.287 -0.048 0.000 0.926 269 K CB -0.179 32.377 32.500 0.093 0.000 0.714 269 K HN 0.590 nan 8.250 nan 0.000 0.448 270 E N 0.155 120.348 120.200 -0.011 0.000 2.299 270 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 270 E C 2.032 178.636 176.600 0.005 0.000 0.998 270 E CA 0.442 56.854 56.400 0.021 0.000 0.851 270 E CB 0.089 29.856 29.700 0.110 0.000 0.795 270 E HN 0.294 nan 8.360 nan 0.000 0.492 271 L N 0.620 121.824 121.223 -0.031 0.000 2.093 271 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 271 L C 2.278 179.098 176.870 -0.084 0.000 1.085 271 L CA 0.878 55.703 54.840 -0.025 0.000 0.755 271 L CB -0.179 41.835 42.059 -0.075 0.000 0.904 271 L HN 0.188 nan 8.230 nan 0.000 0.435 272 L N -0.992 120.080 121.223 -0.253 0.000 2.027 272 L HA -0.209 4.131 4.340 -0.001 0.000 0.206 272 L C 2.576 179.215 176.870 -0.384 0.000 1.074 272 L CA 1.337 55.864 54.840 -0.522 0.000 0.745 272 L CB -0.413 41.011 42.059 -1.059 0.000 0.898 272 L HN 0.309 nan 8.230 nan 0.000 0.433 273 Q N -0.212 119.445 119.800 -0.239 0.000 2.245 273 Q HA -0.082 4.258 4.340 -0.001 0.000 0.201 273 Q C 1.147 177.173 176.000 0.043 0.000 0.955 273 Q CA 1.437 57.226 55.803 -0.023 0.000 0.870 273 Q CB 0.174 28.903 28.738 -0.014 0.000 0.945 273 Q HN 0.707 nan 8.270 nan 0.000 0.461 274 N N -3.289 115.436 118.700 0.041 0.000 1.895 274 N HA -0.011 4.729 4.740 -0.001 0.000 0.243 274 N C 1.509 177.087 175.510 0.114 0.000 1.350 274 N CA 0.677 53.774 53.050 0.079 0.000 0.789 274 N CB -0.181 38.354 38.487 0.079 0.000 1.195 274 N HN 0.085 nan 8.380 nan 0.000 0.489 275 G N 1.397 110.284 108.800 0.144 0.000 2.394 275 G HA2 0.011 3.970 3.960 -0.001 0.000 0.215 275 G HA3 0.011 3.970 3.960 -0.001 0.000 0.215 275 G C 1.007 176.072 174.900 0.275 0.000 1.165 275 G CA 0.475 45.733 45.100 0.263 0.000 0.784 275 G HN 0.086 nan 8.290 nan 0.000 0.535 276 M N 2.726 122.442 119.600 0.194 0.000 3.742 276 M HA 0.178 4.658 4.480 -0.001 0.000 0.197 276 M C -0.361 176.014 176.300 0.125 0.000 1.417 276 M CA -0.449 54.961 55.300 0.183 0.000 1.653 276 M CB -0.910 31.775 32.600 0.140 0.000 1.079 276 M HN 0.342 nan 8.290 nan 0.000 0.558 277 N N -0.400 118.365 118.700 0.110 0.000 2.626 277 N HA 0.407 5.146 4.740 -0.001 0.000 0.249 277 N C 0.614 176.152 175.510 0.046 0.000 1.021 277 N CA 0.126 53.220 53.050 0.072 0.000 0.886 277 N CB 0.985 39.511 38.487 0.065 0.000 1.149 277 N HN 0.557 nan 8.380 nan 0.000 0.517 278 G N 1.534 110.358 108.800 0.040 0.000 2.157 278 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.248 278 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.248 278 G C -0.090 174.804 174.900 -0.009 0.000 0.979 278 G CA -0.003 45.105 45.100 0.013 0.000 0.650 278 G HN 0.671 nan 8.290 nan 0.000 0.529 279 R N -0.426 120.085 120.500 0.018 0.000 2.923 279 R HA 0.796 5.136 4.340 -0.001 0.000 0.252 279 R C 0.017 176.387 176.300 0.117 0.000 1.130 279 R CA -0.047 56.040 56.100 -0.022 0.000 1.043 279 R CB 1.534 31.741 30.300 -0.154 0.000 1.205 279 R HN 0.392 nan 8.270 nan 0.000 0.495 280 T N -1.707 112.944 114.554 0.161 0.000 2.903 280 T HA 0.683 5.033 4.350 -0.001 0.000 0.299 280 T C -0.374 174.575 174.700 0.414 0.000 1.093 280 T CA -0.757 61.490 62.100 0.246 0.000 1.002 280 T CB 1.230 70.193 68.868 0.158 0.000 1.127 280 T HN 0.368 nan 8.240 nan 0.000 0.488 281 I N 2.232 123.021 120.570 0.366 0.000 2.582 281 I HA 0.370 4.540 4.170 -0.001 0.000 0.292 281 I C 0.073 176.260 176.117 0.117 0.000 1.066 281 I CA -1.290 60.143 61.300 0.221 0.000 1.053 281 I CB 1.974 39.922 38.000 -0.087 0.000 1.241 281 I HN 0.802 nan 8.210 nan 0.000 0.421 282 L N 6.280 127.488 121.223 -0.024 0.000 3.737 282 L HA -0.303 4.037 4.340 -0.001 0.000 0.418 282 L C 1.201 178.180 176.870 0.182 0.000 1.216 282 L CA 0.849 55.694 54.840 0.008 0.000 0.915 282 L CB -1.583 40.397 42.059 -0.132 0.000 1.834 282 L HN 1.180 nan 8.230 nan 0.000 0.943 283 G N -1.086 107.817 108.800 0.171 0.000 2.184 283 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.264 283 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.264 283 G C 0.260 175.273 174.900 0.188 0.000 0.975 283 G CA 0.704 45.900 45.100 0.160 0.000 0.642 283 G HN 0.985 nan 8.290 nan 0.000 0.536 284 S N -0.588 115.275 115.700 0.272 0.000 2.537 284 S HA 0.666 5.136 4.470 -0.001 0.000 0.301 284 S C 1.304 176.046 174.600 0.236 0.000 1.092 284 S CA 0.885 59.238 58.200 0.254 0.000 1.048 284 S CB 1.803 65.178 63.200 0.292 0.000 1.053 284 S HN 1.110 nan 8.310 nan 0.000 0.501 285 T N 0.965 115.609 114.554 0.150 0.000 3.107 285 T HA 0.270 4.620 4.350 -0.001 0.000 0.249 285 T C 0.540 175.299 174.700 0.098 0.000 1.096 285 T CA 0.040 62.217 62.100 0.128 0.000 1.012 285 T CB -1.034 67.885 68.868 0.086 0.000 0.977 285 T HN 0.759 nan 8.240 nan 0.000 0.527 286 I N -1.427 119.180 120.570 0.061 0.000 2.603 286 I HA 0.582 4.752 4.170 -0.001 0.000 0.300 286 I C -0.693 175.331 176.117 -0.155 0.000 1.017 286 I CA -1.722 59.565 61.300 -0.021 0.000 1.098 286 I CB 1.613 39.574 38.000 -0.064 0.000 1.279 286 I HN -0.133 nan 8.210 nan 0.000 0.437 287 L N 4.281 125.413 121.223 -0.151 0.000 2.433 287 L HA 0.283 4.622 4.340 -0.001 0.000 0.284 287 L C 0.284 176.811 176.870 -0.571 0.000 1.120 287 L CA -0.051 54.603 54.840 -0.309 0.000 0.879 287 L CB -0.198 41.878 42.059 0.029 0.000 1.232 287 L HN 0.680 nan 8.230 nan 0.000 0.454 288 E N 3.212 122.637 120.200 -1.292 0.000 2.344 288 E HA -0.039 4.310 4.350 -0.001 0.000 0.270 288 E C 0.278 176.618 176.600 -0.434 0.000 1.021 288 E CA -0.043 55.825 56.400 -0.887 0.000 0.887 288 E CB 0.784 29.765 29.700 -1.198 0.000 0.997 288 E HN 0.545 nan 8.360 nan 0.000 0.429 289 D N 3.214 123.461 120.400 -0.256 0.000 2.503 289 D HA -0.014 4.625 4.640 -0.001 0.000 0.218 289 D C -0.365 175.863 176.300 -0.120 0.000 1.183 289 D CA 0.032 53.949 54.000 -0.139 0.000 0.827 289 D CB 0.125 40.816 40.800 -0.182 0.000 1.034 289 D HN 0.557 nan 8.370 nan 0.000 0.510 290 E N 0.293 120.380 120.200 -0.188 0.000 2.499 290 E HA 0.174 4.524 4.350 -0.001 0.000 0.207 290 E C -0.757 175.632 176.600 -0.351 0.000 1.034 290 E CA -0.324 55.917 56.400 -0.266 0.000 1.098 290 E CB 0.164 29.658 29.700 -0.345 0.000 1.148 290 E HN 0.174 nan 8.360 nan 0.000 0.447 291 F N 1.328 121.271 119.950 -0.013 0.000 2.449 291 F HA 0.159 4.686 4.527 -0.001 0.000 0.342 291 F C 1.046 176.916 175.800 0.116 0.000 1.127 291 F CA -0.977 57.073 58.000 0.083 0.000 0.975 291 F CB 1.503 40.646 39.000 0.239 0.000 1.146 291 F HN -0.184 nan 8.300 nan 0.000 0.444 292 T N 0.440 115.170 114.554 0.294 0.000 2.788 292 T HA 0.254 4.604 4.350 -0.001 0.000 0.287 292 T C -1.994 172.863 174.700 0.262 0.000 1.007 292 T CA -1.736 60.507 62.100 0.237 0.000 1.005 292 T CB 1.332 70.326 68.868 0.211 0.000 1.012 292 T HN 0.244 nan 8.240 nan 0.000 0.530 293 P HA -0.080 nan 4.420 nan 0.000 0.216 293 P C 1.235 178.628 177.300 0.155 0.000 1.153 293 P CA 0.849 64.034 63.100 0.142 0.000 0.858 293 P CB -0.153 31.605 31.700 0.098 0.000 0.789 294 F N 0.950 120.956 119.950 0.093 0.000 2.095 294 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 294 F C 1.709 177.588 175.800 0.132 0.000 1.104 294 F CA 1.776 59.837 58.000 0.100 0.000 1.232 294 F CB -0.687 38.378 39.000 0.108 0.000 0.987 294 F HN -0.162 nan 8.300 nan 0.000 0.475 295 D N -0.032 120.600 120.400 0.387 0.000 2.123 295 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 295 D C 2.535 178.977 176.300 0.237 0.000 0.992 295 D CA 1.589 55.791 54.000 0.336 0.000 0.833 295 D CB -0.660 40.375 40.800 0.391 0.000 0.954 295 D HN 0.251 nan 8.370 nan 0.000 0.455 296 V N 0.599 120.645 119.914 0.220 0.000 2.307 296 V HA -0.192 3.928 4.120 -0.001 0.000 0.245 296 V C 2.669 178.780 176.094 0.029 0.000 1.045 296 V CA 0.945 63.341 62.300 0.160 0.000 1.024 296 V CB -0.396 31.489 31.823 0.103 0.000 0.651 296 V HN 0.051 nan 8.190 nan 0.000 0.449 297 V N -0.034 119.845 119.914 -0.058 0.000 2.287 297 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 297 V C 2.554 178.563 176.094 -0.143 0.000 1.053 297 V CA 2.481 64.700 62.300 -0.135 0.000 1.027 297 V CB -0.792 30.904 31.823 -0.211 0.000 0.646 297 V HN 0.464 nan 8.190 nan 0.000 0.447 298 R N -0.699 119.681 120.500 -0.200 0.000 2.115 298 R HA -0.146 4.194 4.340 -0.001 0.000 0.230 298 R C 2.294 178.605 176.300 0.017 0.000 1.111 298 R CA 1.479 57.508 56.100 -0.120 0.000 0.976 298 R CB 0.015 30.244 30.300 -0.117 0.000 0.870 298 R HN 0.642 nan 8.270 nan 0.000 0.445 299 Q N -1.518 118.334 119.800 0.087 0.000 2.324 299 Q HA 0.011 4.350 4.340 -0.001 0.000 0.207 299 Q C 1.667 177.757 176.000 0.151 0.000 0.928 299 Q CA 0.777 56.679 55.803 0.166 0.000 0.890 299 Q CB 0.671 29.580 28.738 0.284 0.000 1.001 299 Q HN 0.369 nan 8.270 nan 0.000 0.517 300 C N 0.867 120.215 119.300 0.080 0.000 2.693 300 C HA 0.331 4.791 4.460 -0.001 0.000 0.286 300 C C 0.785 175.743 174.990 -0.054 0.000 1.277 300 C CA -0.528 58.465 59.018 -0.042 0.000 1.705 300 C CB -0.978 26.637 27.740 -0.209 0.000 1.879 300 C HN 0.181 nan 8.230 nan 0.000 0.607 301 S N 0.000 115.680 115.700 -0.033 0.000 2.498 301 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 301 S CA 0.000 58.175 58.200 -0.043 0.000 1.107 301 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517