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 1vj1_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHXIIQRVVL NSRPGKNGNP VAENFRVEEF SLLDALNEGQ VQVRTLYLSV DATA SEQUENCE DPYXRCKXNE DTGTDYLAPW QLAQVADGGG IGIVEESKHQ KLAKGDFVTS DATA SEQUENCE FYWPWQTKAI LDGNGLEKVD PQLVDGHLSY FLGAIGXPGL TSLIGVQEKG DATA SEQUENCE HISAGSNQTX VVSGAAGACG SLAGQIGHLL GCSRVVGICG TQEKCLFLTS DATA SEQUENCE ELGFDAAVNY KTGNVAEQLR EACPGGVDVY FDNVGGDISN TVISQXNENS DATA SEQUENCE HIILCXXXXX XXXXXXXPPP LPPAVEAIRK ERNITRERFT VLNYKDKFEP DATA SEQUENCE GILQLSQWFK EGKLKVKETV AKGLENXGVA FQSXXTGGNV GKQIVCISED DATA SEQUENCE SSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.253 175.328 -0.126 0.000 0.993 -1 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 -1 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 3 I N 2.385 123.022 120.570 0.111 0.000 3.023 3 I HA 0.734 4.904 4.170 0.001 0.000 0.312 3 I C -0.658 175.531 176.117 0.120 0.000 1.056 3 I CA -0.765 60.603 61.300 0.115 0.000 1.033 3 I CB 2.146 40.226 38.000 0.134 0.000 1.233 3 I HN 0.329 nan 8.210 nan 0.000 0.462 4 Q N 2.753 122.610 119.800 0.094 0.000 2.282 4 Q HA 0.598 4.939 4.340 0.001 0.000 0.260 4 Q C -1.166 174.884 176.000 0.082 0.000 0.964 4 Q CA -0.484 55.369 55.803 0.084 0.000 0.880 4 Q CB 2.423 31.195 28.738 0.058 0.000 1.286 4 Q HN 0.670 nan 8.270 nan 0.000 0.445 5 R N 0.287 120.833 120.500 0.078 0.000 2.807 5 R HA 0.687 5.028 4.340 0.001 0.000 0.276 5 R C -0.831 175.513 176.300 0.074 0.000 0.979 5 R CA -0.976 55.159 56.100 0.059 0.000 0.928 5 R CB 1.888 32.181 30.300 -0.013 0.000 1.191 5 R HN 0.259 nan 8.270 nan 0.000 0.471 6 V N 3.157 123.138 119.914 0.110 0.000 2.347 6 V HA 0.295 4.416 4.120 0.001 0.000 0.280 6 V C 0.117 176.259 176.094 0.080 0.000 1.021 6 V CA -0.653 61.733 62.300 0.144 0.000 0.847 6 V CB 1.364 33.333 31.823 0.244 0.000 0.990 6 V HN 0.575 nan 8.190 nan 0.000 0.444 7 V N 3.648 123.593 119.914 0.051 0.000 2.881 7 V HA 0.689 4.809 4.120 0.001 0.000 0.316 7 V C -0.330 175.741 176.094 -0.039 0.000 1.070 7 V CA -1.207 61.067 62.300 -0.042 0.000 0.976 7 V CB 1.872 33.673 31.823 -0.037 0.000 1.038 7 V HN 0.640 nan 8.190 nan 0.000 0.446 8 L N 3.024 124.152 121.223 -0.158 0.000 2.456 8 L HA 0.355 4.696 4.340 0.001 0.000 0.277 8 L C 1.063 177.835 176.870 -0.165 0.000 1.124 8 L CA 0.722 55.422 54.840 -0.234 0.000 0.880 8 L CB -0.064 41.877 42.059 -0.196 0.000 1.192 8 L HN 0.950 nan 8.230 nan 0.000 0.463 9 N N 1.709 120.290 118.700 -0.197 0.000 2.305 9 N HA 0.042 4.783 4.740 0.001 0.000 0.179 9 N C -0.519 174.921 175.510 -0.116 0.000 1.019 9 N CA 0.854 53.833 53.050 -0.118 0.000 0.869 9 N CB 0.431 38.865 38.487 -0.088 0.000 1.000 9 N HN 0.737 nan 8.380 nan 0.000 0.431 10 S N -1.529 114.069 115.700 -0.170 0.000 2.567 10 S HA 0.498 4.968 4.470 0.001 0.000 0.270 10 S C -1.243 173.266 174.600 -0.151 0.000 1.152 10 S CA -1.133 56.993 58.200 -0.124 0.000 0.835 10 S CB 1.820 64.967 63.200 -0.089 0.000 1.115 10 S HN 0.125 nan 8.310 nan 0.000 0.459 11 R N 1.092 121.537 120.500 -0.091 0.000 2.428 11 R HA 0.467 4.808 4.340 0.001 0.000 0.294 11 R C -1.667 174.602 176.300 -0.051 0.000 1.000 11 R CA -1.987 54.070 56.100 -0.072 0.000 0.960 11 R CB 0.623 30.901 30.300 -0.037 0.000 1.076 11 R HN 0.546 nan 8.270 nan 0.000 0.475 12 P HA 0.025 nan 4.420 nan 0.000 0.236 12 P C 0.232 177.536 177.300 0.005 0.000 1.177 12 P CA 0.529 63.624 63.100 -0.008 0.000 0.773 12 P CB 0.420 32.131 31.700 0.019 0.000 0.878 13 G N 1.964 110.766 108.800 0.003 0.000 2.705 13 G HA2 -0.203 3.757 3.960 0.001 0.000 0.686 13 G HA3 -0.203 3.757 3.960 0.001 0.000 0.686 13 G C 0.619 175.530 174.900 0.018 0.000 1.285 13 G CA -0.046 45.060 45.100 0.009 0.000 0.800 13 G HN 0.398 nan 8.290 nan 0.000 0.611 14 K N 0.026 120.436 120.400 0.017 0.000 2.147 14 K HA -0.101 4.220 4.320 0.001 0.000 0.205 14 K C 1.356 177.973 176.600 0.028 0.000 1.049 14 K CA 1.898 58.199 56.287 0.022 0.000 0.936 14 K CB -0.104 32.406 32.500 0.017 0.000 0.722 14 K HN 0.485 nan 8.250 nan 0.000 0.446 15 N N 0.689 119.405 118.700 0.026 0.000 2.251 15 N HA 0.115 4.855 4.740 0.001 0.000 0.217 15 N C 0.008 175.539 175.510 0.034 0.000 1.124 15 N CA -0.224 52.843 53.050 0.030 0.000 0.843 15 N CB 1.080 39.582 38.487 0.024 0.000 1.024 15 N HN 0.296 nan 8.380 nan 0.000 0.501 16 G N -0.012 108.810 108.800 0.037 0.000 2.477 16 G HA2 0.299 4.260 3.960 0.001 0.000 0.304 16 G HA3 0.299 4.260 3.960 0.001 0.000 0.304 16 G C -0.657 174.279 174.900 0.059 0.000 1.175 16 G CA -0.614 44.510 45.100 0.040 0.000 0.907 16 G HN 0.174 nan 8.290 nan 0.000 0.509 17 N N 1.185 119.923 118.700 0.063 0.000 2.422 17 N HA 0.403 5.144 4.740 0.001 0.000 0.266 17 N C -2.618 172.958 175.510 0.109 0.000 1.007 17 N CA -0.938 52.165 53.050 0.088 0.000 0.941 17 N CB 1.728 40.261 38.487 0.076 0.000 1.115 17 N HN 0.220 nan 8.380 nan 0.000 0.492 18 P HA -0.024 nan 4.420 nan 0.000 0.265 18 P C -0.648 176.777 177.300 0.208 0.000 1.193 18 P CA -0.234 62.987 63.100 0.202 0.000 0.765 18 P CB 0.603 32.545 31.700 0.403 0.000 0.823 19 V N -0.906 119.103 119.914 0.159 0.000 3.141 19 V HA 0.762 4.883 4.120 0.001 0.000 0.312 19 V C 1.112 177.330 176.094 0.206 0.000 1.157 19 V CA -0.334 62.062 62.300 0.161 0.000 1.041 19 V CB 1.221 33.101 31.823 0.095 0.000 1.071 19 V HN 0.438 nan 8.190 nan 0.000 0.441 20 A N -0.175 122.765 122.820 0.199 0.000 1.972 20 A HA -0.080 4.241 4.320 0.001 0.000 0.219 20 A C 1.585 179.296 177.584 0.211 0.000 1.169 20 A CA 1.986 54.166 52.037 0.238 0.000 0.635 20 A CB -0.761 18.327 19.000 0.147 0.000 0.810 20 A HN 1.033 nan 8.150 nan 0.000 0.446 21 E N 0.188 120.455 120.200 0.112 0.000 2.516 21 E HA -0.048 4.303 4.350 0.001 0.000 0.199 21 E C 1.159 177.749 176.600 -0.017 0.000 1.069 21 E CA 0.642 57.075 56.400 0.055 0.000 0.876 21 E CB -0.445 29.275 29.700 0.034 0.000 0.843 21 E HN 0.791 nan 8.360 nan 0.000 0.530 22 N N -0.571 118.076 118.700 -0.087 0.000 2.494 22 N HA 0.016 4.757 4.740 0.001 0.000 0.182 22 N C -0.550 174.587 175.510 -0.622 0.000 1.076 22 N CA 0.208 53.046 53.050 -0.354 0.000 0.908 22 N CB 0.193 38.380 38.487 -0.499 0.000 0.967 22 N HN 0.034 nan 8.380 nan 0.000 0.449 23 F N 0.001 119.925 119.950 -0.044 0.000 2.538 23 F HA 0.517 5.045 4.527 0.001 0.000 0.325 23 F C 0.238 176.027 175.800 -0.018 0.000 1.066 23 F CA -1.017 56.956 58.000 -0.045 0.000 0.946 23 F CB 1.628 40.616 39.000 -0.021 0.000 1.199 23 F HN -0.326 nan 8.300 nan 0.000 0.473 24 R N 1.242 121.842 120.500 0.167 0.000 2.564 24 R HA 0.680 5.021 4.340 0.001 0.000 0.284 24 R C -2.024 174.331 176.300 0.091 0.000 1.031 24 R CA -0.649 55.507 56.100 0.094 0.000 0.904 24 R CB 1.985 32.311 30.300 0.044 0.000 1.199 24 R HN 0.554 nan 8.270 nan 0.000 0.443 25 V N 3.228 123.186 119.914 0.074 0.000 2.498 25 V HA 0.341 4.461 4.120 0.001 0.000 0.279 25 V C -0.145 175.984 176.094 0.057 0.000 1.048 25 V CA -0.130 62.208 62.300 0.064 0.000 0.967 25 V CB 1.326 33.179 31.823 0.049 0.000 0.988 25 V HN 0.741 nan 8.190 nan 0.000 0.473 26 E N 2.387 122.626 120.200 0.066 0.000 2.331 26 E HA 0.409 4.759 4.350 0.001 0.000 0.275 26 E C -0.793 175.867 176.600 0.101 0.000 0.895 26 E CA -0.583 55.861 56.400 0.074 0.000 0.753 26 E CB 1.909 31.654 29.700 0.076 0.000 1.216 26 E HN 0.728 nan 8.360 nan 0.000 0.434 27 E N 1.724 121.981 120.200 0.094 0.000 2.390 27 E HA 0.361 4.712 4.350 0.001 0.000 0.261 27 E C -0.908 175.805 176.600 0.188 0.000 1.076 27 E CA -0.016 56.451 56.400 0.111 0.000 0.905 27 E CB 0.710 30.445 29.700 0.057 0.000 0.984 27 E HN 0.301 nan 8.360 nan 0.000 0.427 28 F N 0.762 120.717 119.950 0.007 0.000 2.608 28 F HA 0.214 4.742 4.527 0.001 0.000 0.309 28 F C -0.777 175.026 175.800 0.005 0.000 1.103 28 F CA -0.587 57.416 58.000 0.005 0.000 0.954 28 F CB 1.982 40.990 39.000 0.013 0.000 1.267 28 F HN 0.251 nan 8.300 nan 0.000 0.444 29 S N 5.892 121.317 115.700 -0.460 0.000 2.404 29 S HA 0.534 5.005 4.470 0.001 0.000 0.309 29 S C -1.232 173.279 174.600 -0.148 0.000 1.076 29 S CA -0.525 57.523 58.200 -0.253 0.000 1.095 29 S CB 0.134 63.137 63.200 -0.328 0.000 0.972 29 S HN 0.594 nan 8.310 nan 0.000 0.484 30 L N 6.447 127.745 121.223 0.126 0.000 2.275 30 L HA 0.601 4.942 4.340 0.001 0.000 0.288 30 L C -0.612 176.301 176.870 0.071 0.000 1.046 30 L CA -0.585 54.384 54.840 0.215 0.000 0.805 30 L CB 1.169 43.360 42.059 0.220 0.000 1.193 30 L HN 0.656 nan 8.230 nan 0.000 0.426 31 L N 4.664 125.898 121.223 0.018 0.000 2.410 31 L HA 0.269 4.610 4.340 0.001 0.000 0.273 31 L C 1.202 177.975 176.870 -0.163 0.000 1.144 31 L CA 1.328 56.000 54.840 -0.280 0.000 0.863 31 L CB 0.736 42.629 42.059 -0.277 0.000 1.140 31 L HN 0.856 nan 8.230 nan 0.000 0.463 32 D N 4.212 124.494 120.400 -0.197 0.000 2.363 32 D HA 0.369 5.010 4.640 0.001 0.000 0.226 32 D C 0.730 177.018 176.300 -0.021 0.000 1.020 32 D CA 0.627 54.591 54.000 -0.060 0.000 0.892 32 D CB -0.092 40.743 40.800 0.059 0.000 0.900 32 D HN 0.898 nan 8.370 nan 0.000 0.531 33 A N -0.108 122.680 122.820 -0.053 0.000 2.354 33 A HA 0.654 4.974 4.320 0.001 0.000 0.269 33 A C -0.039 177.534 177.584 -0.017 0.000 1.109 33 A CA -0.167 51.852 52.037 -0.031 0.000 0.800 33 A CB 0.477 19.449 19.000 -0.045 0.000 1.045 33 A HN 0.463 nan 8.150 nan 0.000 0.489 34 L N 3.113 124.331 121.223 -0.008 0.000 2.313 34 L HA 0.320 4.661 4.340 0.001 0.000 0.283 34 L C -0.241 176.627 176.870 -0.004 0.000 1.013 34 L CA -0.949 53.888 54.840 -0.004 0.000 0.816 34 L CB 1.488 43.549 42.059 0.003 0.000 1.236 34 L HN 0.690 nan 8.230 nan 0.000 0.419 35 N N 1.586 120.284 118.700 -0.003 0.000 2.408 35 N HA 0.142 4.883 4.740 0.001 0.000 0.260 35 N C -0.278 175.231 175.510 -0.001 0.000 1.242 35 N CA -0.477 52.571 53.050 -0.003 0.000 0.959 35 N CB 0.584 39.069 38.487 -0.003 0.000 1.201 35 N HN 0.504 nan 8.380 nan 0.000 0.511 36 E N -0.191 120.005 120.200 -0.008 0.000 2.529 36 E HA 0.158 4.509 4.350 0.001 0.000 0.259 36 E C 0.742 177.339 176.600 -0.006 0.000 0.966 36 E CA 0.724 57.114 56.400 -0.017 0.000 0.937 36 E CB 0.049 29.732 29.700 -0.028 0.000 0.923 36 E HN 0.794 nan 8.360 nan 0.000 0.468 37 G N 2.832 111.629 108.800 -0.005 0.000 2.176 37 G HA2 -0.305 3.656 3.960 0.001 0.000 0.253 37 G HA3 -0.305 3.656 3.960 0.001 0.000 0.253 37 G C 0.195 175.193 174.900 0.162 0.000 0.979 37 G CA -0.046 45.099 45.100 0.075 0.000 0.641 37 G HN 0.509 nan 8.290 nan 0.000 0.530 38 Q N -0.265 119.579 119.800 0.073 0.000 2.205 38 Q HA 0.662 5.002 4.340 0.001 0.000 0.249 38 Q C 0.150 176.171 176.000 0.036 0.000 0.948 38 Q CA -0.219 55.608 55.803 0.041 0.000 0.895 38 Q CB 2.560 31.304 28.738 0.010 0.000 1.249 38 Q HN 0.881 nan 8.270 nan 0.000 0.458 39 V N -1.697 118.217 119.914 -0.000 0.000 2.925 39 V HA 0.450 4.571 4.120 0.001 0.000 0.311 39 V C -1.067 175.011 176.094 -0.028 0.000 1.104 39 V CA -1.057 61.239 62.300 -0.007 0.000 0.954 39 V CB 1.825 33.637 31.823 -0.018 0.000 1.022 39 V HN 0.816 nan 8.190 nan 0.000 0.427 40 Q N 2.354 122.147 119.800 -0.011 0.000 2.278 40 Q HA 0.687 5.028 4.340 0.001 0.000 0.257 40 Q C -0.769 175.235 176.000 0.007 0.000 0.928 40 Q CA -0.579 55.220 55.803 -0.006 0.000 0.932 40 Q CB 1.824 30.571 28.738 0.014 0.000 1.221 40 Q HN 1.193 nan 8.270 nan 0.000 0.434 41 V N 1.509 121.432 119.914 0.016 0.000 2.715 41 V HA 0.673 4.794 4.120 0.001 0.000 0.310 41 V C -0.736 175.454 176.094 0.161 0.000 1.054 41 V CA -1.174 61.185 62.300 0.099 0.000 0.928 41 V CB 1.765 33.669 31.823 0.135 0.000 1.007 41 V HN 0.861 nan 8.190 nan 0.000 0.437 42 R N 1.925 122.535 120.500 0.183 0.000 2.294 42 R HA 0.492 4.832 4.340 0.001 0.000 0.319 42 R C -0.455 175.986 176.300 0.235 0.000 0.984 42 R CA -0.276 55.925 56.100 0.170 0.000 0.861 42 R CB 1.442 31.793 30.300 0.085 0.000 1.104 42 R HN 0.939 nan 8.270 nan 0.000 0.451 43 T N 5.868 120.569 114.554 0.245 0.000 2.834 43 T HA 0.152 4.503 4.350 0.001 0.000 0.298 43 T C 1.263 175.906 174.700 -0.096 0.000 0.966 43 T CA -0.120 62.050 62.100 0.118 0.000 1.141 43 T CB 0.829 69.816 68.868 0.197 0.000 0.905 43 T HN 0.563 nan 8.240 nan 0.000 0.535 44 L N 1.807 122.888 121.223 -0.236 0.000 2.433 44 L HA 0.350 4.691 4.340 0.001 0.000 0.200 44 L C -0.396 176.062 176.870 -0.686 0.000 1.059 44 L CA 0.299 54.914 54.840 -0.375 0.000 0.835 44 L CB 0.279 42.226 42.059 -0.186 0.000 1.076 44 L HN 0.562 nan 8.230 nan 0.000 0.481 45 Y N -0.281 119.860 120.300 -0.265 0.000 2.492 45 Y HA 0.617 5.167 4.550 0.001 0.000 0.346 45 Y C -0.680 175.031 175.900 -0.315 0.000 0.997 45 Y CA -0.716 57.238 58.100 -0.243 0.000 1.025 45 Y CB 1.892 40.243 38.460 -0.181 0.000 1.263 45 Y HN -0.206 nan 8.280 nan 0.000 0.454 46 L N 2.569 123.730 121.223 -0.103 0.000 2.365 46 L HA 0.653 4.994 4.340 0.001 0.000 0.273 46 L C -0.466 176.349 176.870 -0.092 0.000 1.000 46 L CA -0.876 53.870 54.840 -0.157 0.000 0.819 46 L CB 2.298 44.145 42.059 -0.353 0.000 1.284 46 L HN 0.707 nan 8.230 nan 0.000 0.418 47 S N 1.392 117.094 115.700 0.004 0.000 2.616 47 S HA 0.737 5.208 4.470 0.001 0.000 0.277 47 S C -0.337 174.298 174.600 0.057 0.000 1.234 47 S CA -0.791 57.429 58.200 0.033 0.000 1.028 47 S CB 1.884 65.143 63.200 0.098 0.000 0.988 47 S HN 0.444 nan 8.310 nan 0.000 0.522 48 V N -1.234 118.679 119.914 -0.001 0.000 2.656 48 V HA 0.751 4.872 4.120 0.001 0.000 0.307 48 V C -1.342 174.699 176.094 -0.088 0.000 1.051 48 V CA -0.716 61.586 62.300 0.003 0.000 0.893 48 V CB 1.630 33.409 31.823 -0.073 0.000 0.999 48 V HN 0.940 nan 8.190 nan 0.000 0.426 49 D N 4.011 124.317 120.400 -0.157 0.000 2.756 49 D HA 0.427 5.068 4.640 0.001 0.000 0.226 49 D C -2.166 173.960 176.300 -0.290 0.000 1.186 49 D CA -1.034 52.867 54.000 -0.165 0.000 0.845 49 D CB 2.766 43.529 40.800 -0.062 0.000 1.610 49 D HN 0.347 nan 8.370 nan 0.000 0.465 50 P HA -0.121 nan 4.420 nan 0.000 0.218 50 P C 0.589 177.851 177.300 -0.065 0.000 1.148 50 P CA 1.078 64.109 63.100 -0.114 0.000 0.822 50 P CB -0.165 31.522 31.700 -0.022 0.000 0.784 54 C N 2.177 121.491 119.300 0.023 0.000 2.481 54 C HA 0.397 4.857 4.460 0.001 0.000 0.275 54 C C 0.950 175.891 174.990 -0.082 0.000 1.419 54 C CA -0.320 58.694 59.018 -0.007 0.000 1.773 54 C CB -0.851 26.895 27.740 0.009 0.000 1.862 54 C HN 0.291 nan 8.230 nan 0.000 0.530 58 E N -0.040 120.160 120.200 -0.000 0.000 2.150 58 E HA -0.138 4.213 4.350 0.001 0.000 0.193 58 E C -0.586 176.012 176.600 -0.003 0.000 0.985 58 E CA 1.185 57.586 56.400 0.001 0.000 0.814 58 E CB 0.252 29.953 29.700 0.002 0.000 0.752 58 E HN 0.447 nan 8.360 nan 0.000 0.466 59 D N -1.064 119.333 120.400 -0.005 0.000 2.425 59 D HA 0.029 4.670 4.640 0.001 0.000 0.240 59 D C 0.306 176.598 176.300 -0.012 0.000 1.080 59 D CA -0.258 53.737 54.000 -0.008 0.000 0.836 59 D CB 1.570 42.368 40.800 -0.004 0.000 1.125 59 D HN -0.042 nan 8.370 nan 0.000 0.525 60 T N 1.001 115.543 114.554 -0.020 0.000 3.160 60 T HA 0.196 4.547 4.350 0.001 0.000 0.257 60 T C 1.546 176.239 174.700 -0.012 0.000 1.147 60 T CA 0.270 62.356 62.100 -0.023 0.000 1.064 60 T CB -0.521 68.323 68.868 -0.041 0.000 0.949 60 T HN 0.737 nan 8.240 nan 0.000 0.526 61 G N 0.760 109.555 108.800 -0.008 0.000 2.321 61 G HA2 -0.199 3.762 3.960 0.001 0.000 0.287 61 G HA3 -0.199 3.762 3.960 0.001 0.000 0.287 61 G C 0.079 174.974 174.900 -0.008 0.000 1.018 61 G CA 0.441 45.538 45.100 -0.005 0.000 0.855 61 G HN 0.885 nan 8.290 nan 0.000 0.507 62 T N -0.900 113.647 114.554 -0.012 0.000 3.435 62 T HA 0.357 4.707 4.350 0.001 0.000 0.344 62 T C -0.046 174.643 174.700 -0.019 0.000 1.211 62 T CA -0.451 61.640 62.100 -0.016 0.000 1.104 62 T CB 1.448 70.305 68.868 -0.017 0.000 1.196 62 T HN -0.045 nan 8.240 nan 0.000 0.471 63 D N 1.092 121.480 120.400 -0.020 0.000 2.363 63 D HA 0.064 4.705 4.640 0.001 0.000 0.220 63 D C 2.043 178.329 176.300 -0.023 0.000 0.994 63 D CA 0.985 54.973 54.000 -0.020 0.000 0.890 63 D CB -0.066 40.724 40.800 -0.018 0.000 0.906 63 D HN 0.814 nan 8.370 nan 0.000 0.530 64 Y N 0.439 120.720 120.300 -0.031 0.000 2.395 64 Y HA 0.293 4.844 4.550 0.001 0.000 0.293 64 Y C 1.354 177.234 175.900 -0.034 0.000 1.123 64 Y CA 0.202 58.278 58.100 -0.041 0.000 1.227 64 Y CB -0.384 38.036 38.460 -0.066 0.000 1.012 64 Y HN -0.036 nan 8.280 nan 0.000 0.552 65 L N 0.899 122.104 121.223 -0.030 0.000 2.333 65 L HA 0.708 5.048 4.340 0.001 0.000 0.280 65 L C 0.180 177.032 176.870 -0.030 0.000 1.004 65 L CA -1.159 53.666 54.840 -0.025 0.000 0.820 65 L CB 1.934 43.976 42.059 -0.028 0.000 1.247 65 L HN 0.335 nan 8.230 nan 0.000 0.416 66 A N 5.223 128.031 122.820 -0.021 0.000 2.363 66 A HA 0.678 4.999 4.320 0.001 0.000 0.270 66 A C -2.332 175.206 177.584 -0.077 0.000 1.121 66 A CA -1.338 50.685 52.037 -0.024 0.000 0.800 66 A CB -0.078 18.928 19.000 0.011 0.000 1.052 66 A HN 0.407 nan 8.150 nan 0.000 0.493 67 P HA 0.043 nan 4.420 nan 0.000 0.271 67 P C -0.535 176.775 177.300 0.018 0.000 1.216 67 P CA -0.150 62.910 63.100 -0.068 0.000 0.776 67 P CB 0.409 32.098 31.700 -0.018 0.000 0.881 68 W N 2.032 123.318 121.300 -0.023 0.000 2.158 68 W HA 0.139 4.800 4.660 0.001 0.000 0.339 68 W C 0.737 177.221 176.519 -0.059 0.000 1.294 68 W CA 0.335 57.645 57.345 -0.058 0.000 1.231 68 W CB -0.296 29.105 29.460 -0.099 0.000 1.143 68 W HN 0.345 nan 8.180 nan 0.000 0.571 69 Q N 1.855 121.758 119.800 0.173 0.000 2.266 69 Q HA 0.415 4.756 4.340 0.001 0.000 0.261 69 Q C -0.235 175.778 176.000 0.021 0.000 0.985 69 Q CA -1.175 54.671 55.803 0.070 0.000 0.873 69 Q CB 1.888 30.654 28.738 0.047 0.000 1.306 69 Q HN 0.340 nan 8.270 nan 0.000 0.447 70 L N 1.342 122.568 121.223 0.005 0.000 2.499 70 L HA 0.092 4.433 4.340 0.001 0.000 0.273 70 L C 0.967 177.823 176.870 -0.022 0.000 1.195 70 L CA 0.573 55.401 54.840 -0.021 0.000 0.882 70 L CB 0.047 42.095 42.059 -0.018 0.000 1.133 70 L HN 0.968 nan 8.230 nan 0.000 0.483 71 A N 2.460 125.258 122.820 -0.038 0.000 3.021 71 A HA -0.234 4.087 4.320 0.001 0.000 0.257 71 A C 0.249 177.816 177.584 -0.029 0.000 1.277 71 A CA 1.118 53.141 52.037 -0.024 0.000 1.012 71 A CB -1.620 17.379 19.000 -0.002 0.000 1.147 71 A HN 0.736 nan 8.150 nan 0.000 0.861 72 Q N -0.308 119.456 119.800 -0.058 0.000 2.257 72 Q HA 0.662 5.003 4.340 0.001 0.000 0.262 72 Q C 0.075 175.978 176.000 -0.162 0.000 0.997 72 Q CA 0.053 55.805 55.803 -0.085 0.000 0.873 72 Q CB 1.675 30.381 28.738 -0.054 0.000 1.312 72 Q HN 1.152 nan 8.270 nan 0.000 0.450 73 V N 3.026 122.826 119.914 -0.190 0.000 2.694 73 V HA 0.400 4.521 4.120 0.001 0.000 0.306 73 V C 0.030 175.862 176.094 -0.437 0.000 1.054 73 V CA 0.722 62.878 62.300 -0.240 0.000 1.161 73 V CB 0.300 32.004 31.823 -0.199 0.000 0.916 73 V HN 0.934 nan 8.190 nan 0.000 0.490 74 A N 5.808 128.176 122.820 -0.752 0.000 2.267 74 A HA 0.676 4.996 4.320 0.001 0.000 0.271 74 A C -0.043 176.841 177.584 -1.166 0.000 1.131 74 A CA 0.221 51.308 52.037 -1.583 0.000 0.818 74 A CB 0.354 17.728 19.000 -2.709 0.000 1.118 74 A HN 1.115 nan 8.150 nan 0.000 0.501 75 D N -2.653 117.114 120.400 -1.056 0.000 2.694 75 D HA 0.531 5.172 4.640 0.001 0.000 0.260 75 D C -0.441 176.052 176.300 0.322 0.000 1.250 75 D CA 0.366 54.246 54.000 -0.199 0.000 0.763 75 D CB 0.903 41.803 40.800 0.167 0.000 1.311 75 D HN 1.463 nan 8.370 nan 0.000 0.420 76 G N -1.000 108.151 108.800 0.585 0.000 2.356 76 G HA2 0.547 4.508 3.960 0.001 0.000 0.281 76 G HA3 0.547 4.508 3.960 0.001 0.000 0.281 76 G C -0.331 174.880 174.900 0.518 0.000 1.246 76 G CA -0.222 45.241 45.100 0.605 0.000 0.889 76 G HN 0.743 nan 8.290 nan 0.000 0.486 77 G N -0.636 108.424 108.800 0.433 0.000 2.265 77 G HA2 0.581 4.542 3.960 0.001 0.000 0.240 77 G HA3 0.581 4.542 3.960 0.001 0.000 0.240 77 G C 0.414 175.432 174.900 0.197 0.000 1.270 77 G CA 1.133 46.398 45.100 0.276 0.000 0.901 77 G HN 1.618 nan 8.290 nan 0.000 0.507 78 G N 0.394 109.250 108.800 0.093 0.000 2.704 78 G HA2 0.589 4.549 3.960 0.001 0.000 0.293 78 G HA3 0.589 4.549 3.960 0.001 0.000 0.293 78 G C -1.483 173.093 174.900 -0.540 0.000 1.421 78 G CA -0.715 44.213 45.100 -0.286 0.000 0.870 78 G HN 0.986 nan 8.290 nan 0.000 0.492 79 I N 0.266 120.357 120.570 -0.799 0.000 2.686 79 I HA 0.866 5.037 4.170 0.001 0.000 0.295 79 I C 0.131 175.775 176.117 -0.788 0.000 1.114 79 I CA -0.462 60.451 61.300 -0.645 0.000 1.038 79 I CB 2.155 40.070 38.000 -0.142 0.000 1.238 79 I HN 0.947 nan 8.210 nan 0.000 0.420 80 G N 6.223 114.755 108.800 -0.446 0.000 2.749 80 G HA2 0.530 4.491 3.960 0.001 0.000 0.300 80 G HA3 0.530 4.491 3.960 0.001 0.000 0.300 80 G C -2.095 172.943 174.900 0.230 0.000 1.352 80 G CA -0.670 44.436 45.100 0.010 0.000 0.789 80 G HN 0.680 nan 8.290 nan 0.000 0.509 81 I N 0.402 121.059 120.570 0.143 0.000 2.474 81 I HA 0.532 4.703 4.170 0.001 0.000 0.294 81 I C -0.398 175.699 176.117 -0.033 0.000 1.005 81 I CA -1.013 60.225 61.300 -0.104 0.000 1.113 81 I CB 1.989 39.831 38.000 -0.262 0.000 1.289 81 I HN 0.228 nan 8.210 nan 0.000 0.436 82 V N 7.753 127.608 119.914 -0.098 0.000 2.479 82 V HA 0.098 4.219 4.120 0.001 0.000 0.281 82 V C 0.884 176.943 176.094 -0.057 0.000 1.031 82 V CA 0.306 62.578 62.300 -0.047 0.000 1.038 82 V CB 0.823 32.615 31.823 -0.051 0.000 0.981 82 V HN 0.832 nan 8.190 nan 0.000 0.478 83 E N 3.029 123.218 120.200 -0.018 0.000 2.307 83 E HA 0.164 4.515 4.350 0.001 0.000 0.195 83 E C 0.525 177.121 176.600 -0.007 0.000 0.975 83 E CA 0.221 56.614 56.400 -0.012 0.000 0.878 83 E CB 0.933 30.640 29.700 0.011 0.000 0.845 83 E HN 0.786 nan 8.360 nan 0.000 0.488 84 E N 0.287 120.486 120.200 -0.002 0.000 2.363 84 E HA 0.262 4.613 4.350 0.001 0.000 0.281 84 E C -1.848 174.756 176.600 0.006 0.000 0.953 84 E CA -0.318 56.084 56.400 0.003 0.000 0.778 84 E CB 2.098 31.805 29.700 0.011 0.000 1.220 84 E HN -0.042 nan 8.360 nan 0.000 0.431 85 S N 2.991 118.698 115.700 0.011 0.000 2.548 85 S HA 0.442 4.912 4.470 0.001 0.000 0.276 85 S C -0.894 173.725 174.600 0.032 0.000 1.129 85 S CA -0.626 57.591 58.200 0.027 0.000 0.931 85 S CB 1.146 64.366 63.200 0.033 0.000 1.068 85 S HN 0.477 nan 8.310 nan 0.000 0.480 86 K N 2.909 123.336 120.400 0.045 0.000 2.861 86 K HA 0.209 4.530 4.320 0.001 0.000 0.210 86 K C -0.716 175.914 176.600 0.050 0.000 1.112 86 K CA -0.346 55.959 56.287 0.030 0.000 1.076 86 K CB 0.204 32.711 32.500 0.012 0.000 0.853 86 K HN 0.560 nan 8.250 nan 0.000 0.463 87 H N 0.995 120.060 119.070 -0.009 0.000 2.689 87 H HA 0.145 4.702 4.556 0.001 0.000 0.346 87 H C 0.524 175.850 175.328 -0.003 0.000 1.037 87 H CA -0.311 55.733 56.048 -0.006 0.000 1.234 87 H CB 1.463 31.221 29.762 -0.006 0.000 1.572 87 H HN 0.082 nan 8.280 nan 0.000 0.524 88 Q N 3.186 122.992 119.800 0.008 0.000 2.297 88 Q HA -0.164 4.177 4.340 0.001 0.000 0.208 88 Q C 1.400 177.497 176.000 0.162 0.000 0.981 88 Q CA 1.386 57.225 55.803 0.061 0.000 0.876 88 Q CB 0.160 28.886 28.738 -0.020 0.000 0.921 88 Q HN 0.663 nan 8.270 nan 0.000 0.446 89 K N -0.700 119.911 120.400 0.352 0.000 2.444 89 K HA 0.143 4.464 4.320 0.001 0.000 0.193 89 K C 0.318 176.966 176.600 0.080 0.000 1.024 89 K CA 0.136 56.525 56.287 0.170 0.000 1.077 89 K CB 0.378 32.955 32.500 0.128 0.000 0.833 89 K HN -0.001 nan 8.250 nan 0.000 0.517 90 L N 1.500 122.778 121.223 0.092 0.000 2.385 90 L HA 0.591 4.932 4.340 0.001 0.000 0.273 90 L C -0.869 176.019 176.870 0.030 0.000 0.990 90 L CA -1.094 53.763 54.840 0.028 0.000 0.821 90 L CB 2.116 44.167 42.059 -0.013 0.000 1.279 90 L HN 0.086 nan 8.230 nan 0.000 0.412 91 A N 2.727 125.550 122.820 0.005 0.000 2.337 91 A HA 0.570 4.891 4.320 0.001 0.000 0.331 91 A C -0.528 177.038 177.584 -0.030 0.000 1.137 91 A CA -0.754 51.280 52.037 -0.004 0.000 0.807 91 A CB 0.981 19.980 19.000 -0.002 0.000 1.250 91 A HN 0.680 nan 8.150 nan 0.000 0.468 92 K N 0.257 120.639 120.400 -0.029 0.000 2.511 92 K HA 0.200 4.521 4.320 0.001 0.000 0.277 92 K C 1.184 177.735 176.600 -0.083 0.000 1.025 92 K CA 1.674 57.931 56.287 -0.050 0.000 1.112 92 K CB 0.012 32.492 32.500 -0.034 0.000 0.859 92 K HN 1.540 nan 8.250 nan 0.000 0.485 93 G N 2.747 111.458 108.800 -0.148 0.000 2.213 93 G HA2 -0.196 3.764 3.960 0.001 0.000 0.236 93 G HA3 -0.196 3.764 3.960 0.001 0.000 0.236 93 G C -0.163 174.516 174.900 -0.369 0.000 0.991 93 G CA -0.166 44.794 45.100 -0.233 0.000 0.629 93 G HN 0.642 nan 8.290 nan 0.000 0.517 94 D N 0.191 120.443 120.400 -0.247 0.000 2.382 94 D HA 0.524 5.165 4.640 0.001 0.000 0.240 94 D C 0.211 176.294 176.300 -0.362 0.000 1.146 94 D CA 0.331 54.210 54.000 -0.201 0.000 0.897 94 D CB 0.363 41.122 40.800 -0.068 0.000 1.197 94 D HN 0.095 nan 8.370 nan 0.000 0.432 95 F N 0.293 120.244 119.950 0.002 0.000 2.443 95 F HA 0.401 4.928 4.527 0.001 0.000 0.335 95 F C 0.463 176.238 175.800 -0.043 0.000 1.104 95 F CA -0.814 57.180 58.000 -0.009 0.000 1.013 95 F CB 1.436 40.421 39.000 -0.026 0.000 1.136 95 F HN -0.012 nan 8.300 nan 0.000 0.470 96 V N -0.715 119.308 119.914 0.181 0.000 3.007 96 V HA 0.928 5.049 4.120 0.001 0.000 0.311 96 V C -0.540 175.667 176.094 0.189 0.000 1.120 96 V CA -0.815 61.569 62.300 0.140 0.000 0.980 96 V CB 1.450 33.375 31.823 0.170 0.000 1.033 96 V HN 0.817 nan 8.190 nan 0.000 0.429 97 T N -0.527 114.096 114.554 0.115 0.000 2.930 97 T HA 0.861 5.211 4.350 0.001 0.000 0.290 97 T C -0.329 174.486 174.700 0.191 0.000 1.052 97 T CA -0.347 61.822 62.100 0.115 0.000 1.017 97 T CB 1.786 70.585 68.868 -0.114 0.000 1.137 97 T HN 1.574 nan 8.240 nan 0.000 0.511 98 S N -0.660 115.190 115.700 0.250 0.000 2.550 98 S HA 0.557 5.027 4.470 0.001 0.000 0.270 98 S C -0.524 174.065 174.600 -0.018 0.000 1.145 98 S CA -0.787 57.492 58.200 0.131 0.000 0.852 98 S CB 0.899 64.287 63.200 0.312 0.000 1.119 98 S HN 0.572 nan 8.310 nan 0.000 0.465 99 F N 1.388 121.372 119.950 0.056 0.000 2.558 99 F HA 0.255 4.783 4.527 0.001 0.000 0.298 99 F C 0.488 176.092 175.800 -0.326 0.000 1.119 99 F CA 0.506 58.371 58.000 -0.225 0.000 1.451 99 F CB -0.038 38.607 39.000 -0.590 0.000 1.091 99 F HN 0.540 nan 8.300 nan 0.000 0.563 100 Y N -1.771 118.762 120.300 0.388 0.000 2.669 100 Y HA 0.151 4.702 4.550 0.001 0.000 0.302 100 Y C 0.165 176.230 175.900 0.275 0.000 1.000 100 Y CA -1.375 56.908 58.100 0.305 0.000 1.222 100 Y CB -0.389 38.190 38.460 0.199 0.000 1.209 100 Y HN 0.004 nan 8.280 nan 0.000 0.571 101 W N 6.563 128.021 121.300 0.264 0.000 2.356 101 W HA 0.232 4.893 4.660 0.001 0.000 0.311 101 W C -2.723 173.957 176.519 0.268 0.000 1.328 101 W CA -2.420 55.060 57.345 0.225 0.000 1.251 101 W CB 1.243 30.817 29.460 0.190 0.000 1.280 101 W HN 0.130 nan 8.180 nan 0.000 0.524 102 P HA -0.066 nan 4.420 nan 0.000 0.275 102 P C -0.424 177.183 177.300 0.510 0.000 1.227 102 P CA 0.125 63.374 63.100 0.250 0.000 0.781 102 P CB 0.543 32.259 31.700 0.026 0.000 0.906 103 W N 4.347 125.705 121.300 0.097 0.000 1.828 103 W HA 0.201 4.862 4.660 0.001 0.000 0.470 103 W C 0.930 177.463 176.519 0.023 0.000 0.786 103 W CA 0.147 57.525 57.345 0.054 0.000 1.816 103 W CB -1.012 28.413 29.460 -0.058 0.000 1.798 103 W HN 0.398 nan 8.180 nan 0.000 0.252 104 Q N -1.351 118.611 119.800 0.270 0.000 2.590 104 Q HA 0.385 4.726 4.340 0.001 0.000 0.295 104 Q C 0.599 176.698 176.000 0.165 0.000 0.973 104 Q CA -0.502 55.396 55.803 0.158 0.000 0.768 104 Q CB 1.406 30.193 28.738 0.083 0.000 1.479 104 Q HN 0.015 nan 8.270 nan 0.000 0.419 105 T N -1.630 112.993 114.554 0.115 0.000 2.896 105 T HA 0.164 4.515 4.350 0.001 0.000 0.263 105 T C 0.230 175.007 174.700 0.129 0.000 1.050 105 T CA 0.823 62.982 62.100 0.099 0.000 1.140 105 T CB -0.002 68.906 68.868 0.065 0.000 0.877 105 T HN 0.448 nan 8.240 nan 0.000 0.457 106 K N 0.212 120.686 120.400 0.123 0.000 2.482 106 K HA 0.783 5.104 4.320 0.001 0.000 0.257 106 K C -1.531 175.115 176.600 0.077 0.000 0.969 106 K CA -0.963 55.393 56.287 0.116 0.000 0.842 106 K CB 2.675 35.227 32.500 0.086 0.000 1.359 106 K HN 0.249 nan 8.250 nan 0.000 0.441 107 A N 1.556 124.395 122.820 0.032 0.000 2.606 107 A HA 0.699 5.020 4.320 0.001 0.000 0.293 107 A C -1.552 175.990 177.584 -0.071 0.000 1.082 107 A CA -0.713 51.293 52.037 -0.051 0.000 0.685 107 A CB 1.002 19.901 19.000 -0.168 0.000 1.284 107 A HN 0.624 nan 8.150 nan 0.000 0.408 108 I N 1.525 122.051 120.570 -0.074 0.000 2.355 108 I HA 0.479 4.650 4.170 0.001 0.000 0.288 108 I C -0.951 175.106 176.117 -0.101 0.000 0.999 108 I CA -0.204 61.055 61.300 -0.067 0.000 1.163 108 I CB 1.230 39.214 38.000 -0.027 0.000 1.316 108 I HN 0.474 nan 8.210 nan 0.000 0.454 109 L N 4.867 126.017 121.223 -0.121 0.000 2.388 109 L HA 0.491 4.832 4.340 0.001 0.000 0.264 109 L C -0.887 175.932 176.870 -0.084 0.000 0.998 109 L CA -1.115 53.640 54.840 -0.143 0.000 0.817 109 L CB 2.203 44.105 42.059 -0.262 0.000 1.338 109 L HN 0.410 nan 8.230 nan 0.000 0.414 110 D N 1.467 121.831 120.400 -0.061 0.000 2.383 110 D HA 0.075 4.715 4.640 0.001 0.000 0.252 110 D C 0.994 177.272 176.300 -0.037 0.000 1.166 110 D CA 0.254 54.244 54.000 -0.017 0.000 0.879 110 D CB 1.990 42.789 40.800 -0.002 0.000 1.164 110 D HN 0.796 nan 8.370 nan 0.000 0.462 111 G N 3.078 111.867 108.800 -0.019 0.000 2.448 111 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 111 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 111 G C 1.265 176.000 174.900 -0.276 0.000 1.127 111 G CA 0.396 45.361 45.100 -0.224 0.000 0.766 111 G HN 0.525 nan 8.290 nan 0.000 0.552 112 N N 1.037 119.691 118.700 -0.075 0.000 2.512 112 N HA 0.072 4.812 4.740 0.001 0.000 0.183 112 N C 1.802 177.315 175.510 0.006 0.000 1.073 112 N CA 1.123 54.169 53.050 -0.007 0.000 0.911 112 N CB -0.616 37.930 38.487 0.098 0.000 0.964 112 N HN 0.174 nan 8.380 nan 0.000 0.447 113 G N -0.351 108.450 108.800 0.001 0.000 3.189 113 G HA2 0.312 4.273 3.960 0.001 0.000 0.225 113 G HA3 0.312 4.273 3.960 0.001 0.000 0.225 113 G C 0.042 174.970 174.900 0.048 0.000 1.159 113 G CA -0.355 44.776 45.100 0.051 0.000 0.763 113 G HN 0.210 nan 8.290 nan 0.000 0.549 114 L N 0.450 121.662 121.223 -0.017 0.000 2.331 114 L HA 0.743 5.084 4.340 0.001 0.000 0.275 114 L C 0.187 177.045 176.870 -0.020 0.000 1.022 114 L CA -0.841 53.992 54.840 -0.010 0.000 0.812 114 L CB 1.841 43.874 42.059 -0.044 0.000 1.257 114 L HN 0.131 nan 8.230 nan 0.000 0.435 115 E N 2.411 122.606 120.200 -0.008 0.000 2.171 115 E HA 0.342 4.693 4.350 0.001 0.000 0.271 115 E C -0.789 175.784 176.600 -0.045 0.000 0.916 115 E CA -0.923 55.460 56.400 -0.028 0.000 0.774 115 E CB 1.883 31.561 29.700 -0.036 0.000 1.128 115 E HN 0.555 nan 8.360 nan 0.000 0.403 116 K N 1.220 121.594 120.400 -0.043 0.000 2.298 116 K HA 0.453 4.774 4.320 0.001 0.000 0.280 116 K C -0.026 176.512 176.600 -0.104 0.000 1.032 116 K CA -0.149 56.112 56.287 -0.044 0.000 0.958 116 K CB 0.792 33.282 32.500 -0.016 0.000 0.978 116 K HN 0.583 nan 8.250 nan 0.000 0.472 117 V N 0.092 119.906 119.914 -0.167 0.000 2.914 117 V HA 0.442 4.563 4.120 0.001 0.000 0.314 117 V C -1.020 174.974 176.094 -0.168 0.000 1.084 117 V CA -1.045 61.019 62.300 -0.393 0.000 0.963 117 V CB 1.807 32.939 31.823 -1.151 0.000 1.025 117 V HN 0.818 nan 8.190 nan 0.000 0.432 118 D N 3.091 123.463 120.400 -0.045 0.000 2.441 118 D HA 0.543 5.184 4.640 0.001 0.000 0.231 118 D C -1.932 174.554 176.300 0.309 0.000 1.073 118 D CA -2.294 51.793 54.000 0.144 0.000 0.850 118 D CB 2.206 43.087 40.800 0.135 0.000 1.062 118 D HN 0.323 nan 8.370 nan 0.000 0.524 119 P HA -0.128 nan 4.420 nan 0.000 0.222 119 P C 1.142 178.510 177.300 0.113 0.000 1.147 119 P CA 0.894 64.095 63.100 0.167 0.000 0.790 119 P CB 0.269 31.922 31.700 -0.077 0.000 0.780 120 Q N -0.518 119.355 119.800 0.123 0.000 2.224 120 Q HA -0.070 4.271 4.340 0.001 0.000 0.203 120 Q C 2.128 178.196 176.000 0.113 0.000 0.970 120 Q CA 0.993 56.856 55.803 0.101 0.000 0.865 120 Q CB -0.823 27.968 28.738 0.090 0.000 0.922 120 Q HN 0.385 nan 8.270 nan 0.000 0.445 121 L N 0.755 122.061 121.223 0.138 0.000 2.187 121 L HA -0.120 4.220 4.340 0.001 0.000 0.213 121 L C 1.915 178.809 176.870 0.040 0.000 1.100 121 L CA 0.926 55.830 54.840 0.106 0.000 0.765 121 L CB -0.182 41.978 42.059 0.167 0.000 0.904 121 L HN 0.134 nan 8.230 nan 0.000 0.437 122 V N -5.810 114.074 119.914 -0.051 0.000 3.159 122 V HA 0.262 4.383 4.120 0.001 0.000 0.333 122 V C -0.070 176.139 176.094 0.193 0.000 1.424 122 V CA -0.506 61.721 62.300 -0.120 0.000 1.125 122 V CB 0.091 31.557 31.823 -0.595 0.000 1.075 122 V HN 0.263 nan 8.190 nan 0.000 0.482 123 D N 1.747 122.291 120.400 0.240 0.000 2.708 123 D HA -0.178 4.463 4.640 0.001 0.000 0.236 123 D C 1.562 177.949 176.300 0.146 0.000 1.146 123 D CA 1.804 55.951 54.000 0.246 0.000 0.662 123 D CB -1.472 39.553 40.800 0.376 0.000 1.059 123 D HN 1.338 nan 8.370 nan 0.000 0.428 124 G N -0.206 108.594 108.800 -0.001 0.000 2.196 124 G HA2 -0.384 3.576 3.960 0.001 0.000 0.268 124 G HA3 -0.384 3.576 3.960 0.001 0.000 0.268 124 G C 0.256 174.980 174.900 -0.294 0.000 0.975 124 G CA 0.543 45.552 45.100 -0.152 0.000 0.648 124 G HN 0.696 nan 8.290 nan 0.000 0.538 125 H N 0.871 119.738 119.070 -0.339 0.000 3.045 125 H HA 0.310 4.867 4.556 0.001 0.000 0.254 125 H C 1.913 176.826 175.328 -0.693 0.000 1.747 125 H CA 0.053 55.726 56.048 -0.625 0.000 1.444 125 H CB -0.020 29.094 29.762 -1.080 0.000 1.778 125 H HN 0.269 nan 8.280 nan 0.000 0.544 126 L N 1.271 122.259 121.223 -0.390 0.000 2.127 126 L HA -0.228 4.113 4.340 0.001 0.000 0.211 126 L C 2.579 179.245 176.870 -0.340 0.000 1.089 126 L CA 1.436 56.134 54.840 -0.238 0.000 0.757 126 L CB -0.432 41.570 42.059 -0.095 0.000 0.899 126 L HN 0.488 nan 8.230 nan 0.000 0.434 127 S N -1.116 114.114 115.700 -0.783 0.000 2.442 127 S HA -0.201 4.270 4.470 0.001 0.000 0.236 127 S C 1.860 176.308 174.600 -0.252 0.000 1.007 127 S CA 0.714 58.468 58.200 -0.743 0.000 0.965 127 S CB -0.585 62.028 63.200 -0.979 0.000 0.773 127 S HN 0.356 nan 8.310 nan 0.000 0.504 128 Y N 0.752 120.804 120.300 -0.414 0.000 2.497 128 Y HA 0.168 4.718 4.550 0.001 0.000 0.292 128 Y C 1.554 177.234 175.900 -0.367 0.000 1.137 128 Y CA -0.843 56.997 58.100 -0.433 0.000 1.285 128 Y CB -1.162 36.916 38.460 -0.636 0.000 0.991 128 Y HN 0.288 nan 8.280 nan 0.000 0.556 129 F N -0.794 119.111 119.950 -0.074 0.000 2.502 129 F HA -0.067 4.460 4.527 0.001 0.000 0.298 129 F C 1.747 177.492 175.800 -0.091 0.000 1.111 129 F CA 0.769 58.715 58.000 -0.090 0.000 1.445 129 F CB -0.542 38.397 39.000 -0.102 0.000 1.081 129 F HN -0.017 nan 8.300 nan 0.000 0.558 130 L N -1.757 119.506 121.223 0.067 0.000 2.592 130 L HA 0.257 4.598 4.340 0.001 0.000 0.227 130 L C 1.733 178.616 176.870 0.021 0.000 1.127 130 L CA 0.451 55.310 54.840 0.031 0.000 0.884 130 L CB -0.487 41.575 42.059 0.005 0.000 1.065 130 L HN 0.186 nan 8.230 nan 0.000 0.457 131 G N -1.063 107.730 108.800 -0.012 0.000 2.710 131 G HA2 0.293 4.254 3.960 0.001 0.000 0.198 131 G HA3 0.293 4.254 3.960 0.001 0.000 0.198 131 G C 1.069 175.919 174.900 -0.083 0.000 1.797 131 G CA 0.506 45.581 45.100 -0.042 0.000 0.759 131 G HN 0.004 nan 8.290 nan 0.000 0.808 132 A N -0.090 122.625 122.820 -0.174 0.000 2.015 132 A HA 0.193 4.514 4.320 0.001 0.000 0.219 132 A C 1.428 178.904 177.584 -0.180 0.000 1.163 132 A CA 1.114 53.031 52.037 -0.200 0.000 0.646 132 A CB -0.314 18.484 19.000 -0.336 0.000 0.806 132 A HN 0.304 nan 8.150 nan 0.000 0.448 133 I N -0.369 120.074 120.570 -0.212 0.000 3.731 133 I HA 0.327 4.498 4.170 0.001 0.000 0.341 133 I C 0.725 176.837 176.117 -0.009 0.000 1.532 133 I CA 0.223 61.426 61.300 -0.162 0.000 1.163 133 I CB -1.119 36.670 38.000 -0.352 0.000 1.339 133 I HN 0.154 nan 8.210 nan 0.000 0.449 137 G N 0.588 109.368 108.800 -0.033 0.000 2.422 137 G HA2 -0.179 3.782 3.960 0.001 0.000 0.218 137 G HA3 -0.179 3.782 3.960 0.001 0.000 0.218 137 G C 1.372 176.253 174.900 -0.032 0.000 1.146 137 G CA 1.161 46.238 45.100 -0.038 0.000 0.769 137 G HN 0.175 nan 8.290 nan 0.000 0.547 138 L N 0.860 122.050 121.223 -0.056 0.000 2.056 138 L HA 0.041 4.382 4.340 0.001 0.000 0.207 138 L C 3.068 179.934 176.870 -0.007 0.000 1.078 138 L CA 1.973 56.768 54.840 -0.076 0.000 0.749 138 L CB -0.939 40.979 42.059 -0.234 0.000 0.901 138 L HN 0.167 nan 8.230 nan 0.000 0.433 139 T N -1.819 112.749 114.554 0.024 0.000 2.708 139 T HA -0.198 4.153 4.350 0.001 0.000 0.266 139 T C 2.117 176.867 174.700 0.084 0.000 1.037 139 T CA 1.651 63.847 62.100 0.161 0.000 1.146 139 T CB -0.309 68.636 68.868 0.128 0.000 0.865 139 T HN 0.375 nan 8.240 nan 0.000 0.435 140 S N 0.691 116.379 115.700 -0.020 0.000 2.368 140 S HA -0.086 4.385 4.470 0.001 0.000 0.225 140 S C 1.994 176.476 174.600 -0.197 0.000 1.030 140 S CA 1.080 59.199 58.200 -0.135 0.000 0.999 140 S CB -0.422 62.714 63.200 -0.106 0.000 0.844 140 S HN 0.332 nan 8.310 nan 0.000 0.459 141 L N 1.389 122.556 121.223 -0.094 0.000 2.023 141 L HA 0.220 4.561 4.340 0.001 0.000 0.205 141 L C 2.069 178.868 176.870 -0.119 0.000 1.073 141 L CA 1.692 56.496 54.840 -0.059 0.000 0.745 141 L CB -0.661 41.415 42.059 0.028 0.000 0.900 141 L HN 0.399 nan 8.230 nan 0.000 0.435 142 I N -0.274 120.238 120.570 -0.096 0.000 2.315 142 I HA -0.176 3.995 4.170 0.001 0.000 0.248 142 I C 2.454 178.260 176.117 -0.519 0.000 1.117 142 I CA 1.120 62.331 61.300 -0.148 0.000 1.404 142 I CB -1.098 36.948 38.000 0.076 0.000 1.071 142 I HN 0.440 nan 8.210 nan 0.000 0.419 143 G N 0.763 109.062 108.800 -0.836 0.000 2.459 143 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 143 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 143 G C 1.693 176.266 174.900 -0.546 0.000 1.183 143 G CA 1.033 45.317 45.100 -1.360 0.000 0.776 143 G HN 0.231 nan 8.290 nan 0.000 0.552 144 V N 0.704 120.352 119.914 -0.443 0.000 2.270 144 V HA -0.220 3.901 4.120 0.001 0.000 0.245 144 V C 2.763 178.763 176.094 -0.157 0.000 1.043 144 V CA 2.261 64.420 62.300 -0.236 0.000 1.014 144 V CB -0.641 30.957 31.823 -0.374 0.000 0.645 144 V HN 0.526 nan 8.190 nan 0.000 0.447 145 Q N -0.432 119.263 119.800 -0.174 0.000 2.135 145 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 145 Q C 2.041 177.952 176.000 -0.147 0.000 0.981 145 Q CA 1.838 57.574 55.803 -0.112 0.000 0.856 145 Q CB 0.061 28.760 28.738 -0.064 0.000 0.902 145 Q HN 0.609 nan 8.270 nan 0.000 0.425 146 E N -0.489 119.574 120.200 -0.229 0.000 2.340 146 E HA 0.046 4.397 4.350 0.001 0.000 0.198 146 E C 1.220 177.644 176.600 -0.293 0.000 0.961 146 E CA 0.487 56.763 56.400 -0.207 0.000 0.905 146 E CB 0.497 30.066 29.700 -0.219 0.000 0.884 146 E HN 0.299 nan 8.360 nan 0.000 0.491 147 K N -0.309 119.879 120.400 -0.353 0.000 2.412 147 K HA 0.198 4.519 4.320 0.001 0.000 0.202 147 K C 1.743 178.085 176.600 -0.430 0.000 1.102 147 K CA 0.481 56.538 56.287 -0.383 0.000 1.027 147 K CB 1.189 33.542 32.500 -0.244 0.000 0.931 147 K HN 0.013 nan 8.250 nan 0.000 0.557 148 G N 0.767 109.427 108.800 -0.234 0.000 2.448 148 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 148 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 148 G C 0.284 175.112 174.900 -0.119 0.000 1.135 148 G CA 0.350 45.413 45.100 -0.062 0.000 0.784 148 G HN 0.421 nan 8.290 nan 0.000 0.543 149 H N -0.880 118.116 119.070 -0.123 0.000 2.791 149 H HA -0.127 4.430 4.556 0.001 0.000 0.302 149 H C 0.431 175.751 175.328 -0.014 0.000 1.198 149 H CA 0.772 56.751 56.048 -0.116 0.000 1.145 149 H CB -2.025 27.563 29.762 -0.290 0.000 1.385 149 H HN 0.367 nan 8.280 nan 0.000 0.409 150 I N 0.643 121.249 120.570 0.059 0.000 2.588 150 I HA 0.051 4.221 4.170 0.001 0.000 0.283 150 I C 0.922 177.075 176.117 0.060 0.000 1.119 150 I CA 0.523 61.861 61.300 0.062 0.000 1.419 150 I CB 0.985 39.004 38.000 0.031 0.000 1.394 150 I HN 0.144 nan 8.210 nan 0.000 0.562 151 S N 5.630 121.365 115.700 0.059 0.000 2.733 151 S HA 0.613 5.084 4.470 0.001 0.000 0.307 151 S C -0.189 174.433 174.600 0.038 0.000 1.127 151 S CA -0.743 57.487 58.200 0.051 0.000 1.097 151 S CB 0.664 63.898 63.200 0.057 0.000 1.003 151 S HN 0.681 nan 8.310 nan 0.000 0.477 152 A N 2.926 125.765 122.820 0.031 0.000 2.548 152 A HA 0.505 4.825 4.320 0.001 0.000 0.247 152 A C 1.546 179.144 177.584 0.023 0.000 1.067 152 A CA 0.615 52.667 52.037 0.025 0.000 0.757 152 A CB -0.838 18.176 19.000 0.023 0.000 0.996 152 A HN 2.081 nan 8.150 nan 0.000 0.504 153 G N 1.587 110.400 108.800 0.021 0.000 2.199 153 G HA2 -0.257 3.704 3.960 0.001 0.000 0.254 153 G HA3 -0.257 3.704 3.960 0.001 0.000 0.254 153 G C 1.026 175.937 174.900 0.020 0.000 0.982 153 G CA 0.665 45.776 45.100 0.018 0.000 0.632 153 G HN 1.114 nan 8.290 nan 0.000 0.529 154 S N 0.725 116.440 115.700 0.025 0.000 2.603 154 S HA 0.159 4.630 4.470 0.001 0.000 0.220 154 S C 1.126 175.741 174.600 0.025 0.000 0.967 154 S CA 0.529 58.745 58.200 0.026 0.000 0.920 154 S CB -0.166 63.055 63.200 0.035 0.000 0.773 154 S HN 0.671 nan 8.310 nan 0.000 0.529 155 N N 2.327 121.042 118.700 0.024 0.000 2.714 155 N HA -0.154 4.587 4.740 0.001 0.000 0.253 155 N C -0.589 174.937 175.510 0.026 0.000 1.024 155 N CA 0.630 53.694 53.050 0.023 0.000 0.726 155 N CB -1.305 37.193 38.487 0.018 0.000 0.908 155 N HN 0.605 nan 8.380 nan 0.000 0.542 156 Q N -0.387 119.432 119.800 0.030 0.000 2.230 156 Q HA 0.527 4.867 4.340 0.001 0.000 0.248 156 Q C 0.436 176.453 176.000 0.029 0.000 0.915 156 Q CA -0.117 55.707 55.803 0.035 0.000 0.900 156 Q CB 1.273 30.041 28.738 0.049 0.000 1.229 156 Q HN 0.166 nan 8.270 nan 0.000 0.439 160 V N 3.232 123.371 119.914 0.375 0.000 2.380 160 V HA 0.538 4.659 4.120 0.001 0.000 0.286 160 V C 0.387 176.663 176.094 0.304 0.000 1.015 160 V CA -0.298 62.225 62.300 0.372 0.000 0.834 160 V CB 1.891 33.920 31.823 0.344 0.000 1.009 160 V HN 1.056 nan 8.190 nan 0.000 0.428 161 S N 3.059 118.963 115.700 0.339 0.000 2.617 161 S HA 0.591 5.062 4.470 0.001 0.000 0.269 161 S C 1.113 175.797 174.600 0.141 0.000 1.292 161 S CA 0.290 58.632 58.200 0.236 0.000 1.010 161 S CB 1.341 64.716 63.200 0.291 0.000 0.944 161 S HN 2.268 nan 8.310 nan 0.000 0.536 162 G N 0.359 109.219 108.800 0.100 0.000 2.323 162 G HA2 -0.097 3.864 3.960 0.001 0.000 0.292 162 G HA3 -0.097 3.864 3.960 0.001 0.000 0.292 162 G C 0.773 175.717 174.900 0.073 0.000 1.040 162 G CA 0.249 45.398 45.100 0.081 0.000 0.942 162 G HN 1.584 nan 8.290 nan 0.000 0.506 163 A N -0.842 122.009 122.820 0.051 0.000 2.119 163 A HA 0.482 4.803 4.320 0.001 0.000 0.217 163 A C 2.512 180.070 177.584 -0.043 0.000 1.153 163 A CA 1.809 53.840 52.037 -0.009 0.000 0.692 163 A CB -0.164 18.710 19.000 -0.209 0.000 0.799 163 A HN 1.792 nan 8.150 nan 0.000 0.458 164 A N -0.436 122.372 122.820 -0.020 0.000 2.251 164 A HA 0.479 4.799 4.320 0.001 0.000 0.209 164 A C 1.397 178.983 177.584 0.003 0.000 1.187 164 A CA 0.620 52.646 52.037 -0.017 0.000 0.823 164 A CB -0.661 18.321 19.000 -0.030 0.000 0.846 164 A HN 0.609 nan 8.150 nan 0.000 0.486 165 G N -2.109 106.706 108.800 0.025 0.000 2.653 165 G HA2 0.409 4.369 3.960 0.001 0.000 0.265 165 G HA3 0.409 4.369 3.960 0.001 0.000 0.265 165 G C 1.142 176.060 174.900 0.030 0.000 1.237 165 G CA 0.096 45.211 45.100 0.025 0.000 0.946 165 G HN 0.499 nan 8.290 nan 0.000 0.522 166 A N -0.989 121.846 122.820 0.025 0.000 1.898 166 A HA -0.120 4.200 4.320 0.001 0.000 0.216 166 A C 2.531 180.129 177.584 0.022 0.000 1.181 166 A CA 2.463 54.511 52.037 0.018 0.000 0.620 166 A CB -1.015 17.996 19.000 0.019 0.000 0.819 166 A HN 1.249 nan 8.150 nan 0.000 0.442 167 C N -1.689 117.630 119.300 0.032 0.000 2.519 167 C HA 0.331 4.792 4.460 0.001 0.000 0.281 167 C C 2.734 177.741 174.990 0.029 0.000 1.331 167 C CA 0.645 59.676 59.018 0.022 0.000 1.725 167 C CB -1.288 26.469 27.740 0.028 0.000 2.079 167 C HN 0.497 nan 8.230 nan 0.000 0.496 168 G N 1.597 110.432 108.800 0.058 0.000 2.440 168 G HA2 -0.204 3.756 3.960 0.001 0.000 0.218 168 G HA3 -0.204 3.756 3.960 0.001 0.000 0.218 168 G C 1.895 176.912 174.900 0.196 0.000 1.154 168 G CA 1.702 46.864 45.100 0.103 0.000 0.767 168 G HN 0.871 nan 8.290 nan 0.000 0.552 169 S N 0.268 116.064 115.700 0.160 0.000 2.469 169 S HA 0.063 4.534 4.470 0.001 0.000 0.238 169 S C 2.063 176.805 174.600 0.237 0.000 0.998 169 S CA 0.865 59.208 58.200 0.239 0.000 0.957 169 S CB -0.230 63.059 63.200 0.149 0.000 0.764 169 S HN 0.311 nan 8.310 nan 0.000 0.514 170 L N 0.355 121.635 121.223 0.096 0.000 2.529 170 L HA 0.342 4.683 4.340 0.001 0.000 0.223 170 L C 2.769 179.571 176.870 -0.113 0.000 1.113 170 L CA 0.496 55.330 54.840 -0.009 0.000 0.861 170 L CB -0.470 41.566 42.059 -0.038 0.000 1.012 170 L HN 0.398 nan 8.230 nan 0.000 0.461 171 A N 0.714 123.468 122.820 -0.111 0.000 2.015 171 A HA -0.063 4.258 4.320 0.001 0.000 0.219 171 A C 2.385 179.629 177.584 -0.568 0.000 1.163 171 A CA 1.507 53.372 52.037 -0.287 0.000 0.646 171 A CB -0.906 17.984 19.000 -0.184 0.000 0.806 171 A HN 0.405 nan 8.150 nan 0.000 0.448 172 G N -0.613 107.578 108.800 -1.016 0.000 2.446 172 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 172 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 172 G C 1.633 176.251 174.900 -0.469 0.000 1.168 172 G CA 1.127 45.489 45.100 -1.229 0.000 0.771 172 G HN 0.629 nan 8.290 nan 0.000 0.551 173 Q N -0.354 119.245 119.800 -0.336 0.000 2.033 173 Q HA 0.129 4.470 4.340 0.001 0.000 0.196 173 Q C 2.686 178.484 176.000 -0.336 0.000 0.970 173 Q CA 0.793 56.444 55.803 -0.253 0.000 0.828 173 Q CB -0.139 28.469 28.738 -0.217 0.000 0.895 173 Q HN 0.488 nan 8.270 nan 0.000 0.440 174 I N 0.576 120.949 120.570 -0.328 0.000 2.179 174 I HA -0.223 3.948 4.170 0.001 0.000 0.242 174 I C 2.328 178.255 176.117 -0.316 0.000 1.088 174 I CA 1.227 62.329 61.300 -0.330 0.000 1.357 174 I CB -0.639 37.255 38.000 -0.177 0.000 1.051 174 I HN 0.320 nan 8.210 nan 0.000 0.409 175 G N -0.321 108.273 108.800 -0.343 0.000 2.440 175 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 175 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 175 G C 1.383 176.095 174.900 -0.313 0.000 1.154 175 G CA 1.010 45.907 45.100 -0.338 0.000 0.767 175 G HN 0.437 nan 8.290 nan 0.000 0.552 176 H N -0.251 118.662 119.070 -0.261 0.000 2.363 176 H HA 0.156 4.713 4.556 0.001 0.000 0.301 176 H C 2.626 177.803 175.328 -0.251 0.000 1.074 176 H CA 0.800 56.712 56.048 -0.227 0.000 1.354 176 H CB -0.034 29.585 29.762 -0.239 0.000 1.397 176 H HN 0.225 nan 8.280 nan 0.000 0.516 177 L N 0.175 121.239 121.223 -0.265 0.000 2.191 177 L HA -0.159 4.182 4.340 0.001 0.000 0.212 177 L C 1.482 178.237 176.870 -0.192 0.000 1.103 177 L CA 0.857 55.446 54.840 -0.418 0.000 0.769 177 L CB -0.079 41.311 42.059 -1.114 0.000 0.908 177 L HN 0.310 nan 8.230 nan 0.000 0.438 178 L N -0.959 120.182 121.223 -0.135 0.000 2.592 178 L HA 0.184 4.524 4.340 0.001 0.000 0.227 178 L C 1.328 178.191 176.870 -0.012 0.000 1.127 178 L CA 0.565 55.399 54.840 -0.011 0.000 0.884 178 L CB 0.027 42.076 42.059 -0.017 0.000 1.065 178 L HN 0.442 nan 8.230 nan 0.000 0.457 179 G N -1.211 107.571 108.800 -0.029 0.000 2.192 179 G HA2 -0.246 3.715 3.960 0.001 0.000 0.193 179 G HA3 -0.246 3.715 3.960 0.001 0.000 0.193 179 G C 0.222 175.119 174.900 -0.006 0.000 0.999 179 G CA -0.180 44.918 45.100 -0.004 0.000 0.659 179 G HN 0.247 nan 8.290 nan 0.000 0.503 180 C N 2.326 121.600 119.300 -0.043 0.000 2.593 180 C HA 0.608 5.068 4.460 0.001 0.000 0.409 180 C C 2.380 177.358 174.990 -0.019 0.000 1.304 180 C CA 0.761 59.746 59.018 -0.056 0.000 2.007 180 C CB 0.645 28.302 27.740 -0.138 0.000 2.614 180 C HN 0.887 nan 8.230 nan 0.000 0.585 181 S N 4.030 119.739 115.700 0.015 0.000 2.439 181 S HA 0.082 4.553 4.470 0.001 0.000 0.224 181 S C 0.693 175.361 174.600 0.114 0.000 1.029 181 S CA 0.345 58.590 58.200 0.075 0.000 0.946 181 S CB 0.053 63.282 63.200 0.047 0.000 0.797 181 S HN 0.839 nan 8.310 nan 0.000 0.504 182 R N 0.323 120.835 120.500 0.020 0.000 2.621 182 R HA 0.625 4.966 4.340 0.001 0.000 0.284 182 R C -2.261 173.983 176.300 -0.093 0.000 0.998 182 R CA -0.491 55.629 56.100 0.033 0.000 0.895 182 R CB 2.160 32.491 30.300 0.052 0.000 1.195 182 R HN 0.148 nan 8.270 nan 0.000 0.450 183 V N 4.403 124.237 119.914 -0.134 0.000 2.443 183 V HA 0.428 4.549 4.120 0.001 0.000 0.293 183 V C -0.617 175.544 176.094 0.112 0.000 1.021 183 V CA -0.837 61.377 62.300 -0.144 0.000 0.848 183 V CB 1.758 33.284 31.823 -0.495 0.000 0.998 183 V HN 0.458 nan 8.190 nan 0.000 0.424 184 V N 3.591 123.626 119.914 0.201 0.000 2.448 184 V HA 0.791 4.912 4.120 0.001 0.000 0.295 184 V C 0.749 177.040 176.094 0.329 0.000 1.025 184 V CA -0.255 62.199 62.300 0.258 0.000 0.859 184 V CB 1.899 33.802 31.823 0.135 0.000 0.988 184 V HN 0.951 nan 8.190 nan 0.000 0.431 185 G N 4.304 113.250 108.800 0.244 0.000 2.389 185 G HA2 0.748 4.709 3.960 0.001 0.000 0.317 185 G HA3 0.748 4.709 3.960 0.001 0.000 0.317 185 G C -0.843 174.044 174.900 -0.021 0.000 1.137 185 G CA -0.540 44.539 45.100 -0.034 0.000 0.870 185 G HN 0.598 nan 8.290 nan 0.000 0.496 186 I N -0.035 120.555 120.570 0.033 0.000 2.530 186 I HA 0.481 4.652 4.170 0.001 0.000 0.297 186 I C -0.341 175.843 176.117 0.112 0.000 1.011 186 I CA -0.599 60.753 61.300 0.087 0.000 1.107 186 I CB 2.136 40.215 38.000 0.132 0.000 1.285 186 I HN 0.404 nan 8.210 nan 0.000 0.436 187 C N 2.435 121.837 119.300 0.170 0.000 3.241 187 C HA 0.645 5.105 4.460 0.001 0.000 0.312 187 C C 1.072 176.035 174.990 -0.045 0.000 1.350 187 C CA -0.312 58.754 59.018 0.080 0.000 1.415 187 C CB 1.817 29.534 27.740 -0.037 0.000 1.770 187 C HN 0.976 nan 8.230 nan 0.000 0.466 188 G N 0.168 108.859 108.800 -0.183 0.000 3.159 188 G HA2 0.437 4.397 3.960 0.001 0.000 0.232 188 G HA3 0.437 4.397 3.960 0.001 0.000 0.232 188 G C 0.223 174.921 174.900 -0.335 0.000 1.116 188 G CA 0.943 45.721 45.100 -0.537 0.000 0.767 188 G HN 1.077 nan 8.290 nan 0.000 0.547 189 T N -4.372 110.067 114.554 -0.191 0.000 2.821 189 T HA 0.364 4.715 4.350 0.001 0.000 0.306 189 T C 0.398 175.045 174.700 -0.088 0.000 1.313 189 T CA -0.539 61.482 62.100 -0.131 0.000 1.012 189 T CB 2.020 70.832 68.868 -0.094 0.000 1.298 189 T HN -0.198 nan 8.240 nan 0.000 0.502 190 Q N 0.470 120.230 119.800 -0.066 0.000 2.084 190 Q HA -0.014 4.327 4.340 0.001 0.000 0.202 190 Q C 2.722 178.711 176.000 -0.018 0.000 0.978 190 Q CA 2.527 58.306 55.803 -0.040 0.000 0.844 190 Q CB -1.006 27.713 28.738 -0.032 0.000 0.898 190 Q HN 1.018 nan 8.270 nan 0.000 0.426 191 E N 1.874 122.064 120.200 -0.015 0.000 2.077 191 E HA -0.197 4.154 4.350 0.001 0.000 0.193 191 E C 1.863 178.484 176.600 0.036 0.000 0.989 191 E CA 1.594 58.000 56.400 0.011 0.000 0.800 191 E CB -0.481 29.216 29.700 -0.006 0.000 0.746 191 E HN 0.404 nan 8.360 nan 0.000 0.452 192 K N -0.420 119.978 120.400 -0.004 0.000 2.057 192 K HA -0.081 4.240 4.320 0.001 0.000 0.207 192 K C 2.511 179.125 176.600 0.024 0.000 1.049 192 K CA 1.211 57.501 56.287 0.005 0.000 0.931 192 K CB -0.586 31.886 32.500 -0.047 0.000 0.714 192 K HN 0.486 nan 8.250 nan 0.000 0.440 193 C N 0.868 120.158 119.300 -0.016 0.000 2.413 193 C HA -0.130 4.331 4.460 0.001 0.000 0.276 193 C C 2.612 177.603 174.990 0.000 0.000 1.248 193 C CA 0.465 59.465 59.018 -0.031 0.000 1.742 193 C CB -0.725 26.995 27.740 -0.034 0.000 2.017 193 C HN 0.434 nan 8.230 nan 0.000 0.481 194 L N -0.531 120.709 121.223 0.029 0.000 2.217 194 L HA 0.006 4.346 4.340 0.001 0.000 0.211 194 L C 2.018 178.917 176.870 0.049 0.000 1.107 194 L CA 1.477 56.337 54.840 0.032 0.000 0.783 194 L CB -0.723 41.356 42.059 0.033 0.000 0.919 194 L HN 0.346 nan 8.230 nan 0.000 0.442 195 F N -0.573 119.359 119.950 -0.029 0.000 2.113 195 F HA -0.176 4.352 4.527 0.001 0.000 0.297 195 F C 2.076 177.875 175.800 -0.001 0.000 1.103 195 F CA 1.531 59.521 58.000 -0.017 0.000 1.248 195 F CB -0.141 38.844 39.000 -0.025 0.000 0.999 195 F HN -0.052 nan 8.300 nan 0.000 0.475 196 L N -0.827 120.467 121.223 0.118 0.000 2.081 196 L HA -0.284 4.056 4.340 0.001 0.000 0.212 196 L C 2.356 179.297 176.870 0.118 0.000 1.080 196 L CA 2.036 56.898 54.840 0.036 0.000 0.754 196 L CB -1.068 40.804 42.059 -0.313 0.000 0.893 196 L HN 0.225 nan 8.230 nan 0.000 0.433 197 T N -1.722 112.852 114.554 0.034 0.000 3.033 197 T HA -0.045 4.306 4.350 0.001 0.000 0.248 197 T C 2.010 176.700 174.700 -0.017 0.000 1.040 197 T CA 1.073 63.210 62.100 0.061 0.000 1.133 197 T CB 0.150 69.040 68.868 0.038 0.000 0.895 197 T HN 0.495 nan 8.240 nan 0.000 0.465 198 S N 0.530 116.176 115.700 -0.090 0.000 2.425 198 S HA 0.086 4.556 4.470 0.001 0.000 0.225 198 S C 1.666 176.136 174.600 -0.218 0.000 1.024 198 S CA 0.443 58.564 58.200 -0.132 0.000 0.951 198 S CB -0.019 63.107 63.200 -0.123 0.000 0.796 198 S HN 0.304 nan 8.310 nan 0.000 0.498 199 E N 0.876 120.848 120.200 -0.380 0.000 2.330 199 E HA 0.350 4.700 4.350 0.001 0.000 0.200 199 E C 1.257 177.697 176.600 -0.268 0.000 0.922 199 E CA 0.339 56.450 56.400 -0.480 0.000 0.935 199 E CB 0.108 29.103 29.700 -1.176 0.000 0.917 199 E HN 0.488 nan 8.360 nan 0.000 0.491 200 L N -0.077 121.071 121.223 -0.126 0.000 3.014 200 L HA 0.350 4.691 4.340 0.001 0.000 0.263 200 L C 0.829 177.737 176.870 0.065 0.000 1.207 200 L CA 0.154 55.023 54.840 0.048 0.000 1.017 200 L CB 0.570 42.780 42.059 0.252 0.000 1.360 200 L HN 0.176 nan 8.230 nan 0.000 0.560 201 G N 0.180 108.991 108.800 0.018 0.000 2.153 201 G HA2 -0.322 3.639 3.960 0.001 0.000 0.252 201 G HA3 -0.322 3.639 3.960 0.001 0.000 0.252 201 G C 0.071 174.980 174.900 0.015 0.000 0.994 201 G CA -0.125 44.956 45.100 -0.032 0.000 0.698 201 G HN 0.198 nan 8.290 nan 0.000 0.521 202 F N 0.920 120.889 119.950 0.031 0.000 2.429 202 F HA 0.317 4.845 4.527 0.001 0.000 0.348 202 F C 1.595 177.433 175.800 0.064 0.000 1.109 202 F CA -0.116 57.921 58.000 0.060 0.000 1.232 202 F CB 0.683 39.702 39.000 0.031 0.000 1.157 202 F HN 0.009 nan 8.300 nan 0.000 0.564 203 D N 1.515 122.064 120.400 0.247 0.000 2.194 203 D HA 0.132 4.772 4.640 0.001 0.000 0.204 203 D C 0.478 176.858 176.300 0.133 0.000 0.964 203 D CA 0.943 55.037 54.000 0.156 0.000 0.846 203 D CB 0.332 41.220 40.800 0.146 0.000 0.962 203 D HN 0.450 nan 8.370 nan 0.000 0.490 204 A N -0.276 122.647 122.820 0.171 0.000 2.610 204 A HA 0.703 5.024 4.320 0.001 0.000 0.291 204 A C -1.687 175.961 177.584 0.106 0.000 1.086 204 A CA -0.246 51.859 52.037 0.112 0.000 0.677 204 A CB 1.768 20.814 19.000 0.077 0.000 1.278 204 A HN 0.067 nan 8.150 nan 0.000 0.414 205 A N -0.131 122.713 122.820 0.040 0.000 2.515 205 A HA 0.742 5.063 4.320 0.001 0.000 0.298 205 A C -1.395 176.188 177.584 -0.001 0.000 1.059 205 A CA -0.478 51.551 52.037 -0.014 0.000 0.698 205 A CB 1.573 20.529 19.000 -0.074 0.000 1.289 205 A HN 1.550 nan 8.150 nan 0.000 0.404 206 V N 2.456 122.373 119.914 0.005 0.000 2.495 206 V HA 0.360 4.481 4.120 0.001 0.000 0.298 206 V C -0.328 175.779 176.094 0.021 0.000 1.031 206 V CA -0.845 61.467 62.300 0.020 0.000 0.871 206 V CB 1.815 33.663 31.823 0.040 0.000 0.988 206 V HN 0.869 nan 8.190 nan 0.000 0.432 207 N N 3.555 122.251 118.700 -0.007 0.000 2.437 207 N HA 0.115 4.856 4.740 0.001 0.000 0.243 207 N C 0.461 175.946 175.510 -0.042 0.000 1.041 207 N CA -0.436 52.577 53.050 -0.062 0.000 0.940 207 N CB 0.728 39.164 38.487 -0.085 0.000 1.133 207 N HN 0.706 nan 8.380 nan 0.000 0.506 208 Y N 2.771 123.066 120.300 -0.008 0.000 2.583 208 Y HA 0.276 4.827 4.550 0.001 0.000 0.293 208 Y C 0.858 176.757 175.900 -0.001 0.000 1.157 208 Y CA 0.632 58.730 58.100 -0.003 0.000 1.315 208 Y CB 0.104 38.566 38.460 0.004 0.000 1.021 208 Y HN 0.320 nan 8.280 nan 0.000 0.536 209 K N 0.557 120.764 120.400 -0.321 0.000 2.404 209 K HA 0.094 4.415 4.320 0.001 0.000 0.194 209 K C 0.838 177.395 176.600 -0.072 0.000 1.023 209 K CA 0.896 57.073 56.287 -0.183 0.000 1.094 209 K CB 0.125 32.442 32.500 -0.305 0.000 0.841 209 K HN 0.524 nan 8.250 nan 0.000 0.523 210 T N -2.945 111.578 114.554 -0.051 0.000 3.176 210 T HA 0.234 4.585 4.350 0.001 0.000 0.263 210 T C 1.289 175.988 174.700 -0.002 0.000 1.021 210 T CA 0.295 62.378 62.100 -0.028 0.000 0.905 210 T CB 0.560 69.406 68.868 -0.036 0.000 1.057 210 T HN 0.280 nan 8.240 nan 0.000 0.558 211 G N 0.969 109.780 108.800 0.018 0.000 2.245 211 G HA2 -0.288 3.673 3.960 0.001 0.000 0.264 211 G HA3 -0.288 3.673 3.960 0.001 0.000 0.264 211 G C 0.435 175.346 174.900 0.019 0.000 0.985 211 G CA 0.206 45.319 45.100 0.023 0.000 0.625 211 G HN 1.155 nan 8.290 nan 0.000 0.536 212 N N -0.073 118.636 118.700 0.015 0.000 2.761 212 N HA 0.613 5.354 4.740 0.001 0.000 0.317 212 N C 1.494 177.013 175.510 0.015 0.000 1.546 212 N CA 0.751 53.808 53.050 0.011 0.000 1.015 212 N CB 0.415 38.906 38.487 0.006 0.000 1.343 212 N HN 0.500 nan 8.380 nan 0.000 0.504 213 V N -0.013 119.915 119.914 0.024 0.000 2.295 213 V HA -0.191 3.930 4.120 0.001 0.000 0.246 213 V C 3.046 179.148 176.094 0.012 0.000 1.049 213 V CA 2.309 64.628 62.300 0.031 0.000 1.024 213 V CB -0.599 31.256 31.823 0.053 0.000 0.648 213 V HN 0.742 nan 8.190 nan 0.000 0.447 214 A N 0.806 123.628 122.820 0.004 0.000 1.908 214 A HA -0.219 4.101 4.320 0.001 0.000 0.218 214 A C 2.205 179.785 177.584 -0.007 0.000 1.181 214 A CA 1.894 53.926 52.037 -0.008 0.000 0.627 214 A CB -0.387 18.608 19.000 -0.009 0.000 0.818 214 A HN 0.684 nan 8.150 nan 0.000 0.445 215 E N 0.141 120.341 120.200 -0.001 0.000 2.112 215 E HA -0.194 4.156 4.350 0.001 0.000 0.190 215 E C 1.935 178.535 176.600 0.001 0.000 0.979 215 E CA 1.090 57.489 56.400 -0.001 0.000 0.814 215 E CB -0.781 28.919 29.700 -0.000 0.000 0.762 215 E HN 0.784 nan 8.360 nan 0.000 0.460 216 Q N 0.389 120.191 119.800 0.004 0.000 2.077 216 Q HA -0.155 4.186 4.340 0.001 0.000 0.206 216 Q C 2.323 178.327 176.000 0.006 0.000 0.989 216 Q CA 1.430 57.237 55.803 0.006 0.000 0.853 216 Q CB -0.267 28.478 28.738 0.011 0.000 0.907 216 Q HN 0.162 nan 8.270 nan 0.000 0.418 217 L N 0.653 121.877 121.223 0.002 0.000 2.083 217 L HA -0.171 4.170 4.340 0.001 0.000 0.209 217 L C 2.284 179.151 176.870 -0.005 0.000 1.083 217 L CA 1.679 56.517 54.840 -0.005 0.000 0.752 217 L CB -0.263 41.782 42.059 -0.023 0.000 0.899 217 L HN 0.015 nan 8.230 nan 0.000 0.433 218 R N -0.537 119.959 120.500 -0.007 0.000 2.066 218 R HA -0.129 4.212 4.340 0.001 0.000 0.232 218 R C 2.177 178.477 176.300 -0.000 0.000 1.131 218 R CA 1.648 57.744 56.100 -0.006 0.000 0.955 218 R CB -0.137 30.159 30.300 -0.007 0.000 0.851 218 R HN 0.485 nan 8.270 nan 0.000 0.432 219 E N -0.353 119.848 120.200 0.003 0.000 2.085 219 E HA -0.215 4.136 4.350 0.001 0.000 0.194 219 E C 1.834 178.441 176.600 0.011 0.000 0.994 219 E CA 1.302 57.705 56.400 0.006 0.000 0.801 219 E CB -0.123 29.581 29.700 0.006 0.000 0.743 219 E HN 0.410 nan 8.360 nan 0.000 0.453 220 A N 0.209 123.038 122.820 0.014 0.000 2.014 220 A HA -0.066 4.255 4.320 0.001 0.000 0.218 220 A C 1.359 178.958 177.584 0.026 0.000 1.163 220 A CA 0.557 52.609 52.037 0.025 0.000 0.652 220 A CB 0.141 19.161 19.000 0.032 0.000 0.808 220 A HN 0.315 nan 8.150 nan 0.000 0.449 221 C N 0.313 119.622 119.300 0.015 0.000 3.414 221 C HA 0.342 4.802 4.460 0.001 0.000 0.208 221 C C -1.514 173.479 174.990 0.006 0.000 1.422 221 C CA -0.791 58.235 59.018 0.013 0.000 1.437 221 C CB 0.424 28.168 27.740 0.005 0.000 1.850 221 C HN 0.459 nan 8.230 nan 0.000 0.481 222 P HA -0.037 nan 4.420 nan 0.000 0.225 222 P C 1.209 178.510 177.300 0.003 0.000 1.148 222 P CA 1.425 64.528 63.100 0.004 0.000 0.779 222 P CB 0.249 31.953 31.700 0.006 0.000 0.780 223 G N -1.069 107.734 108.800 0.005 0.000 3.434 223 G HA2 0.449 4.409 3.960 0.001 0.000 0.258 223 G HA3 0.449 4.409 3.960 0.001 0.000 0.258 223 G C 0.657 175.557 174.900 -0.001 0.000 1.128 223 G CA 0.215 45.316 45.100 0.003 0.000 0.792 223 G HN 0.554 nan 8.290 nan 0.000 0.539 224 G N -0.888 107.909 108.800 -0.005 0.000 2.855 224 G HA2 -0.070 3.891 3.960 0.001 0.000 0.352 224 G HA3 -0.070 3.891 3.960 0.001 0.000 0.352 224 G C -0.494 174.401 174.900 -0.007 0.000 1.415 224 G CA -0.333 44.760 45.100 -0.011 0.000 0.871 224 G HN 0.846 nan 8.290 nan 0.000 0.543 225 V N 1.143 121.048 119.914 -0.015 0.000 2.398 225 V HA 0.422 4.543 4.120 0.001 0.000 0.286 225 V C 0.453 176.549 176.094 0.004 0.000 1.026 225 V CA 0.041 62.337 62.300 -0.006 0.000 0.868 225 V CB 1.694 33.495 31.823 -0.036 0.000 0.982 225 V HN 0.791 nan 8.190 nan 0.000 0.443 226 D N 2.606 123.023 120.400 0.028 0.000 2.338 226 D HA 0.122 4.763 4.640 0.001 0.000 0.208 226 D C 0.105 176.446 176.300 0.068 0.000 0.997 226 D CA 0.986 55.007 54.000 0.036 0.000 0.880 226 D CB 1.505 42.334 40.800 0.049 0.000 0.980 226 D HN 0.367 nan 8.370 nan 0.000 0.509 227 V N 1.193 121.160 119.914 0.089 0.000 2.733 227 V HA 0.220 4.341 4.120 0.001 0.000 0.306 227 V C -1.458 174.705 176.094 0.114 0.000 1.084 227 V CA -1.015 61.334 62.300 0.081 0.000 0.905 227 V CB 2.502 34.394 31.823 0.115 0.000 1.010 227 V HN -0.002 nan 8.190 nan 0.000 0.424 228 Y N 5.069 125.267 120.300 -0.170 0.000 2.338 228 Y HA 0.662 5.212 4.550 0.001 0.000 0.328 228 Y C -1.196 174.520 175.900 -0.306 0.000 0.965 228 Y CA -2.310 55.718 58.100 -0.120 0.000 1.208 228 Y CB 1.356 39.776 38.460 -0.067 0.000 1.132 228 Y HN 0.536 nan 8.280 nan 0.000 0.469 229 F N 5.184 125.108 119.950 -0.043 0.000 2.368 229 F HA 0.206 4.734 4.527 0.001 0.000 0.362 229 F C 0.324 175.869 175.800 -0.424 0.000 1.137 229 F CA -0.414 57.458 58.000 -0.213 0.000 1.161 229 F CB 0.469 39.426 39.000 -0.071 0.000 1.265 229 F HN 0.423 nan 8.300 nan 0.000 0.530 230 D N 3.163 123.212 120.400 -0.583 0.000 2.396 230 D HA 0.133 4.774 4.640 0.001 0.000 0.225 230 D C 0.362 176.559 176.300 -0.173 0.000 1.121 230 D CA -0.007 53.602 54.000 -0.651 0.000 0.853 230 D CB 0.423 40.724 40.800 -0.832 0.000 1.043 230 D HN 0.347 nan 8.370 nan 0.000 0.500 231 N N 2.544 121.216 118.700 -0.047 0.000 2.236 231 N HA 0.043 4.784 4.740 0.001 0.000 0.196 231 N C 0.334 175.851 175.510 0.012 0.000 1.114 231 N CA -0.013 53.047 53.050 0.017 0.000 0.859 231 N CB 1.349 39.870 38.487 0.056 0.000 0.982 231 N HN 0.286 nan 8.380 nan 0.000 0.493 232 V N -1.478 118.436 119.914 0.001 0.000 3.624 232 V HA 0.885 5.005 4.120 0.001 0.000 0.297 232 V C 0.360 176.451 176.094 -0.003 0.000 1.319 232 V CA -0.292 62.004 62.300 -0.007 0.000 0.990 232 V CB 1.427 33.229 31.823 -0.034 0.000 1.247 232 V HN 0.200 nan 8.190 nan 0.000 0.476 233 G N -1.819 106.979 108.800 -0.003 0.000 3.433 233 G HA2 0.630 4.591 3.960 0.001 0.000 0.173 233 G HA3 0.630 4.591 3.960 0.001 0.000 0.173 233 G C 0.618 175.528 174.900 0.018 0.000 1.196 233 G CA 0.276 45.387 45.100 0.019 0.000 1.062 233 G HN 2.048 nan 8.290 nan 0.000 0.699 234 G N 0.023 108.830 108.800 0.012 0.000 2.564 234 G HA2 -0.267 3.694 3.960 0.001 0.000 0.273 234 G HA3 -0.267 3.694 3.960 0.001 0.000 0.273 234 G C 0.647 175.547 174.900 -0.001 0.000 1.242 234 G CA 0.818 45.917 45.100 -0.002 0.000 0.951 234 G HN 0.574 nan 8.290 nan 0.000 0.564 235 D N -0.172 120.217 120.400 -0.017 0.000 2.178 235 D HA -0.033 4.607 4.640 0.001 0.000 0.202 235 D C 2.689 178.976 176.300 -0.022 0.000 0.974 235 D CA 1.506 55.497 54.000 -0.014 0.000 0.841 235 D CB -0.048 40.744 40.800 -0.012 0.000 0.953 235 D HN 0.339 nan 8.370 nan 0.000 0.478 236 I N 0.949 121.492 120.570 -0.045 0.000 2.226 236 I HA -0.208 3.963 4.170 0.001 0.000 0.245 236 I C 2.465 178.569 176.117 -0.022 0.000 1.100 236 I CA 0.992 62.261 61.300 -0.051 0.000 1.374 236 I CB -0.364 37.570 38.000 -0.110 0.000 1.057 236 I HN -0.168 nan 8.210 nan 0.000 0.413 237 S N 0.644 116.377 115.700 0.054 0.000 2.383 237 S HA -0.121 4.350 4.470 0.001 0.000 0.227 237 S C 1.817 176.437 174.600 0.032 0.000 1.026 237 S CA 1.064 59.350 58.200 0.144 0.000 0.981 237 S CB -0.427 62.931 63.200 0.265 0.000 0.818 237 S HN 0.458 nan 8.310 nan 0.000 0.472 238 N N 1.412 120.121 118.700 0.014 0.000 2.166 238 N HA -0.062 4.678 4.740 0.001 0.000 0.186 238 N C 1.745 177.233 175.510 -0.036 0.000 1.019 238 N CA 1.403 54.450 53.050 -0.006 0.000 0.856 238 N CB -0.977 37.509 38.487 -0.001 0.000 0.993 238 N HN 0.325 nan 8.380 nan 0.000 0.426 239 T N 1.042 115.567 114.554 -0.049 0.000 2.746 239 T HA -0.037 4.314 4.350 0.001 0.000 0.267 239 T C 2.177 176.811 174.700 -0.109 0.000 1.039 239 T CA 0.822 62.885 62.100 -0.062 0.000 1.142 239 T CB -0.287 68.552 68.868 -0.049 0.000 0.866 239 T HN -0.022 nan 8.240 nan 0.000 0.444 240 V N 1.285 121.083 119.914 -0.194 0.000 2.343 240 V HA -0.109 4.012 4.120 0.001 0.000 0.247 240 V C 2.346 178.291 176.094 -0.249 0.000 1.051 240 V CA 1.420 63.519 62.300 -0.335 0.000 1.036 240 V CB -0.571 30.766 31.823 -0.810 0.000 0.654 240 V HN 0.477 nan 8.190 nan 0.000 0.451 241 I N 0.026 120.497 120.570 -0.165 0.000 2.394 241 I HA -0.181 3.990 4.170 0.001 0.000 0.251 241 I C 2.391 178.474 176.117 -0.057 0.000 1.136 241 I CA 1.219 62.475 61.300 -0.072 0.000 1.425 241 I CB -0.329 37.668 38.000 -0.005 0.000 1.079 241 I HN 0.215 nan 8.210 nan 0.000 0.425 242 S N -0.133 115.532 115.700 -0.058 0.000 2.469 242 S HA -0.081 4.390 4.470 0.001 0.000 0.238 242 S C 0.922 175.494 174.600 -0.046 0.000 0.998 242 S CA 0.886 59.060 58.200 -0.043 0.000 0.957 242 S CB -0.198 62.980 63.200 -0.037 0.000 0.764 242 S HN 0.459 nan 8.310 nan 0.000 0.514 246 E N 1.088 121.259 120.200 -0.048 0.000 2.442 246 E HA 0.065 4.416 4.350 0.001 0.000 0.262 246 E C -0.160 176.387 176.600 -0.088 0.000 1.004 246 E CA 0.245 56.609 56.400 -0.059 0.000 0.928 246 E CB 0.172 29.846 29.700 -0.043 0.000 0.937 246 E HN 0.428 nan 8.360 nan 0.000 0.446 247 N N 0.383 119.010 118.700 -0.123 0.000 2.782 247 N HA -0.164 4.576 4.740 0.001 0.000 0.251 247 N C -0.569 174.724 175.510 -0.362 0.000 1.101 247 N CA 0.832 53.769 53.050 -0.189 0.000 0.764 247 N CB -1.470 36.951 38.487 -0.110 0.000 1.122 247 N HN 0.221 nan 8.380 nan 0.000 0.561 248 S N 0.175 115.690 115.700 -0.309 0.000 2.596 248 S HA 0.217 4.687 4.470 0.001 0.000 0.260 248 S C 0.107 174.358 174.600 -0.582 0.000 1.336 248 S CA 0.008 58.005 58.200 -0.338 0.000 0.993 248 S CB 0.616 63.735 63.200 -0.135 0.000 0.923 248 S HN 0.232 nan 8.310 nan 0.000 0.567 249 H N 0.695 119.767 119.070 0.003 0.000 2.782 249 H HA 0.401 4.958 4.556 0.001 0.000 0.347 249 H C -0.939 174.345 175.328 -0.074 0.000 1.038 249 H CA -0.395 55.644 56.048 -0.015 0.000 1.255 249 H CB 0.772 30.548 29.762 0.024 0.000 1.623 249 H HN 0.356 nan 8.280 nan 0.000 0.525 250 I N 4.182 124.770 120.570 0.030 0.000 2.336 250 I HA 0.206 4.376 4.170 0.001 0.000 0.292 250 I C -0.165 175.858 176.117 -0.158 0.000 0.991 250 I CA -0.620 60.639 61.300 -0.068 0.000 1.227 250 I CB 0.995 39.002 38.000 0.011 0.000 1.366 250 I HN 0.286 nan 8.210 nan 0.000 0.466 251 I N 7.233 127.586 120.570 -0.362 0.000 2.355 251 I HA 0.290 4.461 4.170 0.001 0.000 0.288 251 I C -0.315 175.689 176.117 -0.187 0.000 0.999 251 I CA -0.158 60.968 61.300 -0.291 0.000 1.163 251 I CB 1.146 38.810 38.000 -0.560 0.000 1.316 251 I HN 0.317 nan 8.210 nan 0.000 0.454 252 L N 5.994 127.188 121.223 -0.049 0.000 2.260 252 L HA 0.474 4.814 4.340 0.001 0.000 0.289 252 L C -0.413 176.512 176.870 0.092 0.000 1.057 252 L CA -0.358 54.472 54.840 -0.015 0.000 0.811 252 L CB 0.305 42.359 42.059 -0.007 0.000 1.184 252 L HN 0.669 nan 8.230 nan 0.000 0.429 267 P HA 0.403 nan 4.420 nan 0.000 0.271 267 P C -2.414 174.892 177.300 0.010 0.000 1.218 267 P CA -0.983 62.122 63.100 0.008 0.000 0.780 267 P CB -0.410 31.294 31.700 0.007 0.000 0.901 268 P HA 0.109 nan 4.420 nan 0.000 0.269 268 P C -0.381 176.926 177.300 0.012 0.000 1.209 268 P CA 0.071 63.177 63.100 0.010 0.000 0.776 268 P CB 0.387 32.091 31.700 0.008 0.000 0.876 269 L N 3.731 124.962 121.223 0.013 0.000 2.421 269 L HA 0.383 4.724 4.340 0.001 0.000 0.263 269 L C -1.840 175.036 176.870 0.010 0.000 1.122 269 L CA -2.150 52.699 54.840 0.014 0.000 0.804 269 L CB -0.074 41.995 42.059 0.017 0.000 1.150 269 L HN 0.264 nan 8.230 nan 0.000 0.457 270 P HA 0.064 nan 4.420 nan 0.000 0.267 270 P C -2.179 175.124 177.300 0.005 0.000 1.200 270 P CA -0.993 62.111 63.100 0.006 0.000 0.772 270 P CB 0.003 31.706 31.700 0.005 0.000 0.855 271 P HA -0.202 nan 4.420 nan 0.000 0.215 271 P C 1.203 178.504 177.300 0.001 0.000 1.153 271 P CA 1.873 64.974 63.100 0.003 0.000 0.853 271 P CB -0.303 31.399 31.700 0.002 0.000 0.788 272 A N -0.884 121.936 122.820 0.001 0.000 2.015 272 A HA -0.110 4.211 4.320 0.001 0.000 0.219 272 A C 2.247 179.830 177.584 -0.002 0.000 1.163 272 A CA 1.541 53.577 52.037 -0.001 0.000 0.646 272 A CB -1.511 17.488 19.000 -0.002 0.000 0.806 272 A HN 0.056 nan 8.150 nan 0.000 0.448 273 V N -0.359 119.555 119.914 0.000 0.000 2.346 273 V HA -0.148 3.973 4.120 0.001 0.000 0.244 273 V C 2.500 178.596 176.094 0.003 0.000 1.037 273 V CA 1.996 64.296 62.300 0.001 0.000 1.029 273 V CB -0.623 31.203 31.823 0.005 0.000 0.663 273 V HN 0.639 nan 8.190 nan 0.000 0.454 274 E N 1.276 121.479 120.200 0.005 0.000 2.130 274 E HA -0.248 4.103 4.350 0.001 0.000 0.196 274 E C 2.063 178.663 176.600 0.001 0.000 0.998 274 E CA 1.922 58.325 56.400 0.005 0.000 0.806 274 E CB -0.481 29.222 29.700 0.005 0.000 0.738 274 E HN 0.526 nan 8.360 nan 0.000 0.459 275 A N 0.160 122.979 122.820 -0.001 0.000 1.898 275 A HA -0.112 4.209 4.320 0.001 0.000 0.216 275 A C 2.381 179.962 177.584 -0.006 0.000 1.181 275 A CA 1.478 53.513 52.037 -0.003 0.000 0.620 275 A CB -0.682 18.316 19.000 -0.003 0.000 0.819 275 A HN 0.337 nan 8.150 nan 0.000 0.442 276 I N -0.868 119.698 120.570 -0.007 0.000 2.163 276 I HA -0.286 3.885 4.170 0.001 0.000 0.243 276 I C 2.702 178.812 176.117 -0.013 0.000 1.085 276 I CA 1.742 63.035 61.300 -0.011 0.000 1.347 276 I CB -0.314 37.678 38.000 -0.013 0.000 1.044 276 I HN 0.357 nan 8.210 nan 0.000 0.408 277 R N 1.210 121.705 120.500 -0.008 0.000 2.096 277 R HA -0.226 4.114 4.340 0.001 0.000 0.240 277 R C 2.309 178.601 176.300 -0.013 0.000 1.139 277 R CA 1.809 57.904 56.100 -0.008 0.000 0.952 277 R CB -0.094 30.207 30.300 0.002 0.000 0.854 277 R HN 0.311 nan 8.270 nan 0.000 0.436 278 K N -0.091 120.304 120.400 -0.009 0.000 2.001 278 K HA -0.119 4.202 4.320 0.001 0.000 0.208 278 K C 2.031 178.622 176.600 -0.015 0.000 1.048 278 K CA 1.321 57.602 56.287 -0.010 0.000 0.932 278 K CB -0.081 32.415 32.500 -0.006 0.000 0.715 278 K HN 0.186 nan 8.250 nan 0.000 0.437 279 E N 0.712 120.904 120.200 -0.014 0.000 2.130 279 E HA -0.196 4.154 4.350 0.001 0.000 0.196 279 E C 1.732 178.319 176.600 -0.021 0.000 0.998 279 E CA 1.308 57.699 56.400 -0.015 0.000 0.806 279 E CB -0.110 29.582 29.700 -0.013 0.000 0.738 279 E HN 0.276 nan 8.360 nan 0.000 0.459 280 R N 0.582 121.066 120.500 -0.026 0.000 2.317 280 R HA 0.043 4.384 4.340 0.001 0.000 0.208 280 R C 0.251 176.521 176.300 -0.049 0.000 0.914 280 R CA 0.114 56.193 56.100 -0.036 0.000 1.060 280 R CB -0.188 30.089 30.300 -0.038 0.000 1.015 280 R HN 0.039 nan 8.270 nan 0.000 0.498 281 N N 1.251 119.925 118.700 -0.043 0.000 2.738 281 N HA -0.178 4.562 4.740 0.001 0.000 0.249 281 N C -1.102 174.357 175.510 -0.084 0.000 1.047 281 N CA 0.447 53.465 53.050 -0.052 0.000 0.707 281 N CB -1.151 37.304 38.487 -0.053 0.000 0.937 281 N HN 0.266 nan 8.380 nan 0.000 0.545 282 I N 0.871 121.399 120.570 -0.070 0.000 2.342 282 I HA 0.189 4.360 4.170 0.001 0.000 0.291 282 I C 1.157 177.247 176.117 -0.045 0.000 1.010 282 I CA -0.585 60.661 61.300 -0.089 0.000 1.308 282 I CB 1.135 39.102 38.000 -0.055 0.000 1.400 282 I HN 0.270 nan 8.210 nan 0.000 0.488 283 T N 3.674 118.208 114.554 -0.034 0.000 2.904 283 T HA 0.458 4.808 4.350 0.001 0.000 0.290 283 T C -0.138 174.598 174.700 0.059 0.000 1.018 283 T CA -0.788 61.346 62.100 0.058 0.000 1.075 283 T CB 1.652 70.628 68.868 0.181 0.000 0.986 283 T HN 0.674 nan 8.240 nan 0.000 0.523 284 R N 1.101 121.633 120.500 0.053 0.000 2.539 284 R HA 0.386 4.727 4.340 0.001 0.000 0.295 284 R C -1.373 174.951 176.300 0.039 0.000 1.138 284 R CA -0.373 55.748 56.100 0.035 0.000 0.936 284 R CB 1.143 31.458 30.300 0.026 0.000 1.182 284 R HN 0.870 nan 8.270 nan 0.000 0.459 285 E N 1.353 121.576 120.200 0.039 0.000 2.314 285 E HA 0.301 4.652 4.350 0.001 0.000 0.272 285 E C -0.989 175.652 176.600 0.068 0.000 0.884 285 E CA -1.133 55.304 56.400 0.061 0.000 0.753 285 E CB 2.268 32.021 29.700 0.088 0.000 1.213 285 E HN 0.179 nan 8.360 nan 0.000 0.432 286 R N 1.211 121.757 120.500 0.077 0.000 2.442 286 R HA 0.169 4.510 4.340 0.001 0.000 0.291 286 R C -0.627 175.782 176.300 0.181 0.000 1.069 286 R CA -0.313 55.843 56.100 0.093 0.000 1.022 286 R CB -0.217 30.114 30.300 0.053 0.000 0.976 286 R HN 0.378 nan 8.270 nan 0.000 0.443 287 F N 1.398 121.375 119.950 0.044 0.000 2.404 287 F HA 0.427 4.955 4.527 0.001 0.000 0.354 287 F C -0.161 175.694 175.800 0.093 0.000 1.122 287 F CA -0.561 57.483 58.000 0.073 0.000 1.080 287 F CB 1.659 40.686 39.000 0.044 0.000 1.131 287 F HN 0.484 nan 8.300 nan 0.000 0.471 288 T N 7.016 121.308 114.554 -0.436 0.000 2.893 288 T HA 0.148 4.499 4.350 0.001 0.000 0.324 288 T C 0.931 175.348 174.700 -0.471 0.000 1.082 288 T CA -0.300 61.545 62.100 -0.425 0.000 0.983 288 T CB 1.262 70.051 68.868 -0.130 0.000 1.005 288 T HN 0.643 nan 8.240 nan 0.000 0.475 289 V N 4.489 123.970 119.914 -0.722 0.000 2.469 289 V HA -0.103 4.018 4.120 0.001 0.000 0.251 289 V C 1.865 178.123 176.094 0.273 0.000 1.064 289 V CA 1.656 63.817 62.300 -0.232 0.000 1.066 289 V CB -0.343 31.431 31.823 -0.081 0.000 0.667 289 V HN 0.718 nan 8.190 nan 0.000 0.461 290 L N 0.533 121.830 121.223 0.122 0.000 2.549 290 L HA -0.039 4.302 4.340 0.001 0.000 0.230 290 L C 1.685 178.546 176.870 -0.014 0.000 1.162 290 L CA 1.503 56.413 54.840 0.117 0.000 0.834 290 L CB -1.697 40.378 42.059 0.027 0.000 0.947 290 L HN 0.455 nan 8.230 nan 0.000 0.452 291 N N -1.991 116.700 118.700 -0.015 0.000 2.322 291 N HA 0.003 4.744 4.740 0.001 0.000 0.194 291 N C -0.163 175.049 175.510 -0.496 0.000 1.126 291 N CA 0.201 53.096 53.050 -0.260 0.000 0.845 291 N CB 0.174 38.453 38.487 -0.347 0.000 0.976 291 N HN 0.262 nan 8.380 nan 0.000 0.475 292 Y N -0.542 119.697 120.300 -0.102 0.000 2.698 292 Y HA 0.315 4.865 4.550 0.001 0.000 0.261 292 Y C 0.952 176.578 175.900 -0.457 0.000 1.104 292 Y CA -0.628 57.420 58.100 -0.087 0.000 1.145 292 Y CB 0.304 38.865 38.460 0.170 0.000 1.191 292 Y HN -0.132 nan 8.280 nan 0.000 0.564 293 K N 0.516 120.506 120.400 -0.685 0.000 2.152 293 K HA -0.194 4.127 4.320 0.001 0.000 0.206 293 K C 1.394 177.659 176.600 -0.557 0.000 1.048 293 K CA 1.844 57.409 56.287 -1.204 0.000 0.933 293 K CB -0.054 32.057 32.500 -0.649 0.000 0.721 293 K HN 0.464 nan 8.250 nan 0.000 0.447 294 D N 0.885 121.137 120.400 -0.247 0.000 2.310 294 D HA -0.162 4.479 4.640 0.001 0.000 0.212 294 D C 1.041 177.352 176.300 0.018 0.000 0.965 294 D CA 1.050 55.002 54.000 -0.080 0.000 0.879 294 D CB -0.071 40.699 40.800 -0.051 0.000 0.921 294 D HN 0.139 nan 8.370 nan 0.000 0.510 295 K N -0.982 119.462 120.400 0.074 0.000 2.426 295 K HA 0.094 4.415 4.320 0.001 0.000 0.193 295 K C 1.289 178.088 176.600 0.331 0.000 1.028 295 K CA -0.177 56.230 56.287 0.199 0.000 1.047 295 K CB 0.073 32.727 32.500 0.256 0.000 0.821 295 K HN -0.023 nan 8.250 nan 0.000 0.513 296 F N 1.959 121.962 119.950 0.088 0.000 2.084 296 F HA -0.176 4.352 4.527 0.001 0.000 0.296 296 F C 3.030 178.861 175.800 0.053 0.000 1.111 296 F CA 1.594 59.641 58.000 0.079 0.000 1.224 296 F CB -1.098 37.957 39.000 0.092 0.000 0.991 296 F HN 0.226 nan 8.300 nan 0.000 0.471 297 E N 1.285 121.634 120.200 0.247 0.000 2.017 297 E HA -0.182 4.169 4.350 0.001 0.000 0.193 297 E C -0.118 176.532 176.600 0.083 0.000 0.997 297 E CA 1.716 58.199 56.400 0.139 0.000 0.804 297 E CB -2.792 26.970 29.700 0.103 0.000 0.757 297 E HN 0.286 nan 8.360 nan 0.000 0.448 298 P HA -0.157 nan 4.420 nan 0.000 0.216 298 P C 1.913 179.204 177.300 -0.015 0.000 1.150 298 P CA 1.838 64.949 63.100 0.019 0.000 0.843 298 P CB -0.517 31.197 31.700 0.024 0.000 0.787 299 G N 0.649 109.466 108.800 0.029 0.000 2.446 299 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 299 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 299 G C 1.568 176.433 174.900 -0.058 0.000 1.168 299 G CA 0.542 45.634 45.100 -0.012 0.000 0.771 299 G HN 0.131 nan 8.290 nan 0.000 0.551 300 I N 0.999 121.565 120.570 -0.005 0.000 2.226 300 I HA -0.069 4.102 4.170 0.001 0.000 0.245 300 I C 2.871 178.968 176.117 -0.034 0.000 1.100 300 I CA 0.745 62.043 61.300 -0.003 0.000 1.374 300 I CB -1.120 36.919 38.000 0.065 0.000 1.057 300 I HN 0.166 nan 8.210 nan 0.000 0.413 301 L N -0.053 121.148 121.223 -0.036 0.000 2.042 301 L HA -0.271 4.070 4.340 0.001 0.000 0.210 301 L C 2.648 179.414 176.870 -0.173 0.000 1.076 301 L CA 1.370 56.171 54.840 -0.065 0.000 0.749 301 L CB -0.632 41.399 42.059 -0.047 0.000 0.893 301 L HN 0.261 nan 8.230 nan 0.000 0.432 302 Q N 0.561 120.193 119.800 -0.280 0.000 2.050 302 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 302 Q C 2.171 177.732 176.000 -0.732 0.000 0.980 302 Q CA 1.710 57.150 55.803 -0.605 0.000 0.840 302 Q CB -0.338 27.973 28.738 -0.713 0.000 0.898 302 Q HN 0.432 nan 8.270 nan 0.000 0.424 303 L N -0.189 120.802 121.223 -0.386 0.000 2.046 303 L HA -0.184 4.157 4.340 0.001 0.000 0.208 303 L C 2.591 179.461 176.870 0.000 0.000 1.077 303 L CA 1.498 56.271 54.840 -0.112 0.000 0.747 303 L CB -0.746 41.288 42.059 -0.041 0.000 0.896 303 L HN 0.285 nan 8.230 nan 0.000 0.432 304 S N -1.008 114.672 115.700 -0.033 0.000 2.368 304 S HA -0.213 4.258 4.470 0.001 0.000 0.225 304 S C 2.051 176.721 174.600 0.116 0.000 1.030 304 S CA 1.129 59.373 58.200 0.074 0.000 0.999 304 S CB -0.098 63.126 63.200 0.040 0.000 0.844 304 S HN 0.366 nan 8.310 nan 0.000 0.459 305 Q N -0.166 119.619 119.800 -0.025 0.000 2.030 305 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 305 Q C 1.993 178.047 176.000 0.090 0.000 0.986 305 Q CA 1.624 57.410 55.803 -0.029 0.000 0.843 305 Q CB -0.502 28.142 28.738 -0.155 0.000 0.904 305 Q HN 0.698 nan 8.270 nan 0.000 0.420 306 W N 0.295 121.606 121.300 0.019 0.000 2.302 306 W HA -0.248 4.412 4.660 0.001 0.000 0.320 306 W C 2.225 178.749 176.519 0.009 0.000 1.241 306 W CA 0.853 58.199 57.345 0.002 0.000 1.264 306 W CB -1.546 27.913 29.460 -0.001 0.000 1.154 306 W HN 0.197 nan 8.180 nan 0.000 0.483 307 F N 1.622 121.662 119.950 0.151 0.000 2.095 307 F HA -0.208 4.320 4.527 0.001 0.000 0.298 307 F C 2.181 177.988 175.800 0.013 0.000 1.104 307 F CA 2.250 60.267 58.000 0.028 0.000 1.232 307 F CB -0.682 38.296 39.000 -0.037 0.000 0.987 307 F HN -0.211 nan 8.300 nan 0.000 0.475 308 K N 0.164 120.382 120.400 -0.303 0.000 2.147 308 K HA -0.166 4.155 4.320 0.001 0.000 0.205 308 K C 1.879 178.333 176.600 -0.243 0.000 1.049 308 K CA 1.760 57.815 56.287 -0.387 0.000 0.936 308 K CB -0.285 32.145 32.500 -0.116 0.000 0.722 308 K HN 0.409 nan 8.250 nan 0.000 0.446 309 E N -0.548 119.590 120.200 -0.102 0.000 2.418 309 E HA -0.064 4.287 4.350 0.001 0.000 0.197 309 E C 0.912 177.460 176.600 -0.088 0.000 1.026 309 E CA 0.495 56.864 56.400 -0.053 0.000 0.862 309 E CB 0.119 29.846 29.700 0.045 0.000 0.799 309 E HN 0.508 nan 8.360 nan 0.000 0.518 310 G N 1.346 110.059 108.800 -0.145 0.000 2.159 310 G HA2 -0.347 3.614 3.960 0.001 0.000 0.256 310 G HA3 -0.347 3.614 3.960 0.001 0.000 0.256 310 G C 0.811 175.664 174.900 -0.079 0.000 0.977 310 G CA 0.649 45.673 45.100 -0.128 0.000 0.652 310 G HN 0.258 nan 8.290 nan 0.000 0.531 311 K N -1.159 119.214 120.400 -0.045 0.000 2.400 311 K HA 0.345 4.665 4.320 0.001 0.000 0.194 311 K C 0.510 177.042 176.600 -0.113 0.000 1.033 311 K CA 0.383 56.611 56.287 -0.097 0.000 1.021 311 K CB 0.477 32.897 32.500 -0.134 0.000 0.808 311 K HN 0.357 nan 8.250 nan 0.000 0.505 312 L N 1.587 122.809 121.223 -0.002 0.000 2.372 312 L HA 0.276 4.617 4.340 0.001 0.000 0.273 312 L C -1.471 175.429 176.870 0.050 0.000 0.989 312 L CA -0.541 54.309 54.840 0.016 0.000 0.841 312 L CB 1.125 43.268 42.059 0.140 0.000 1.225 312 L HN -0.249 nan 8.230 nan 0.000 0.414 313 K N 4.603 124.997 120.400 -0.011 0.000 2.159 313 K HA 0.650 4.971 4.320 0.001 0.000 0.266 313 K C -0.740 175.832 176.600 -0.046 0.000 0.975 313 K CA -0.559 55.725 56.287 -0.005 0.000 0.865 313 K CB 2.314 34.799 32.500 -0.025 0.000 1.087 313 K HN 0.478 nan 8.250 nan 0.000 0.446 314 V N -0.241 119.611 119.914 -0.103 0.000 2.555 314 V HA 0.580 4.700 4.120 0.001 0.000 0.302 314 V C -0.560 175.503 176.094 -0.053 0.000 1.038 314 V CA -0.951 61.241 62.300 -0.181 0.000 0.887 314 V CB 1.707 33.210 31.823 -0.532 0.000 0.991 314 V HN 0.621 nan 8.190 nan 0.000 0.434 315 K N 4.158 124.570 120.400 0.020 0.000 2.240 315 K HA 0.555 4.876 4.320 0.001 0.000 0.271 315 K C -0.268 176.339 176.600 0.012 0.000 1.018 315 K CA -0.122 56.214 56.287 0.083 0.000 0.874 315 K CB 1.022 33.642 32.500 0.199 0.000 1.098 315 K HN 1.055 nan 8.250 nan 0.000 0.458 316 E N 1.621 121.837 120.200 0.026 0.000 2.317 316 E HA 0.440 4.791 4.350 0.001 0.000 0.270 316 E C -1.097 175.499 176.600 -0.007 0.000 0.885 316 E CA -1.054 55.349 56.400 0.006 0.000 0.760 316 E CB 1.571 31.293 29.700 0.036 0.000 1.227 316 E HN 0.370 nan 8.360 nan 0.000 0.434 317 T N 1.586 116.120 114.554 -0.033 0.000 2.749 317 T HA 0.346 4.697 4.350 0.001 0.000 0.287 317 T C -0.538 174.146 174.700 -0.026 0.000 0.970 317 T CA -0.610 61.468 62.100 -0.036 0.000 0.980 317 T CB 1.022 69.853 68.868 -0.061 0.000 0.924 317 T HN 0.325 nan 8.240 nan 0.000 0.456 318 V N 3.179 123.087 119.914 -0.010 0.000 2.334 318 V HA 0.664 4.785 4.120 0.001 0.000 0.281 318 V C 0.503 176.593 176.094 -0.007 0.000 1.016 318 V CA -0.977 61.325 62.300 0.003 0.000 0.832 318 V CB 0.837 32.680 31.823 0.033 0.000 0.999 318 V HN 1.086 nan 8.190 nan 0.000 0.439 319 A N 5.520 128.325 122.820 -0.026 0.000 2.271 319 A HA 0.753 5.074 4.320 0.001 0.000 0.288 319 A C 0.023 177.583 177.584 -0.040 0.000 1.094 319 A CA -0.573 51.441 52.037 -0.038 0.000 0.828 319 A CB 0.732 19.696 19.000 -0.060 0.000 1.091 319 A HN 0.747 nan 8.150 nan 0.000 0.493 320 K N 0.172 120.545 120.400 -0.046 0.000 2.426 320 K HA 0.578 4.899 4.320 0.001 0.000 0.254 320 K C -0.440 176.120 176.600 -0.067 0.000 0.936 320 K CA 0.059 56.313 56.287 -0.055 0.000 0.801 320 K CB 1.916 34.393 32.500 -0.039 0.000 1.139 320 K HN 1.642 nan 8.250 nan 0.000 0.424 321 G N 1.745 110.492 108.800 -0.088 0.000 3.069 321 G HA2 -0.169 3.792 3.960 0.001 0.000 0.686 321 G HA3 -0.169 3.792 3.960 0.001 0.000 0.686 321 G C -0.051 174.788 174.900 -0.102 0.000 1.161 321 G CA -0.836 44.215 45.100 -0.082 0.000 0.804 321 G HN 0.543 nan 8.290 nan 0.000 0.608 322 L N 1.361 122.527 121.223 -0.096 0.000 2.127 322 L HA -0.046 4.295 4.340 0.001 0.000 0.211 322 L C 2.909 179.732 176.870 -0.079 0.000 1.089 322 L CA 2.950 57.728 54.840 -0.102 0.000 0.757 322 L CB -0.215 41.811 42.059 -0.055 0.000 0.899 322 L HN 0.876 nan 8.230 nan 0.000 0.434 323 E N -0.944 119.227 120.200 -0.048 0.000 2.333 323 E HA -0.140 4.211 4.350 0.001 0.000 0.198 323 E C 0.222 176.800 176.600 -0.036 0.000 1.007 323 E CA 0.471 56.855 56.400 -0.026 0.000 0.845 323 E CB -0.550 29.142 29.700 -0.012 0.000 0.766 323 E HN 0.565 nan 8.360 nan 0.000 0.507 327 V N 2.377 122.323 119.914 0.052 0.000 2.332 327 V HA -0.082 4.039 4.120 0.001 0.000 0.248 327 V C 3.276 179.393 176.094 0.037 0.000 1.055 327 V CA 3.055 65.386 62.300 0.051 0.000 1.038 327 V CB -0.885 30.950 31.823 0.019 0.000 0.651 327 V HN 0.576 nan 8.190 nan 0.000 0.450 328 A N -0.946 121.867 122.820 -0.010 0.000 1.898 328 A HA -0.202 4.119 4.320 0.001 0.000 0.216 328 A C 2.101 179.687 177.584 0.004 0.000 1.181 328 A CA 1.789 53.805 52.037 -0.034 0.000 0.620 328 A CB -0.682 18.260 19.000 -0.097 0.000 0.819 328 A HN 0.487 nan 8.150 nan 0.000 0.442 329 F N 0.423 120.308 119.950 -0.107 0.000 2.095 329 F HA -0.231 4.297 4.527 0.001 0.000 0.298 329 F C 2.588 178.423 175.800 0.057 0.000 1.104 329 F CA 2.343 60.330 58.000 -0.023 0.000 1.232 329 F CB -0.338 38.641 39.000 -0.035 0.000 0.987 329 F HN 0.379 nan 8.300 nan 0.000 0.475 330 Q N -0.083 119.915 119.800 0.331 0.000 2.061 330 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 330 Q C 1.564 177.619 176.000 0.092 0.000 0.984 330 Q CA 1.345 57.285 55.803 0.229 0.000 0.846 330 Q CB -0.377 28.474 28.738 0.189 0.000 0.902 330 Q HN 0.380 nan 8.270 nan 0.000 0.421 335 G N 0.831 109.614 108.800 -0.029 0.000 2.212 335 G HA2 -0.205 3.756 3.960 0.001 0.000 0.267 335 G HA3 -0.205 3.756 3.960 0.001 0.000 0.267 335 G C 1.247 176.119 174.900 -0.047 0.000 1.002 335 G CA 0.756 45.836 45.100 -0.033 0.000 0.729 335 G HN 1.364 nan 8.290 nan 0.000 0.517 336 G N 0.178 108.946 108.800 -0.053 0.000 2.404 336 G HA2 -0.050 3.911 3.960 0.001 0.000 0.215 336 G HA3 -0.050 3.911 3.960 0.001 0.000 0.215 336 G C 0.805 175.644 174.900 -0.102 0.000 1.174 336 G CA 0.767 45.827 45.100 -0.068 0.000 0.780 336 G HN 0.584 nan 8.290 nan 0.000 0.537 337 N N 0.065 118.699 118.700 -0.111 0.000 2.503 337 N HA 0.326 5.066 4.740 0.001 0.000 0.267 337 N C -0.550 174.855 175.510 -0.176 0.000 1.214 337 N CA -0.225 52.729 53.050 -0.159 0.000 0.959 337 N CB 2.058 40.465 38.487 -0.133 0.000 1.142 337 N HN -0.072 nan 8.380 nan 0.000 0.455 338 V N 0.495 120.245 119.914 -0.274 0.000 2.472 338 V HA 0.683 4.804 4.120 0.001 0.000 0.290 338 V C 0.944 176.942 176.094 -0.159 0.000 1.037 338 V CA 0.285 62.447 62.300 -0.231 0.000 0.908 338 V CB 0.489 32.096 31.823 -0.360 0.000 0.985 338 V HN 1.020 nan 8.190 nan 0.000 0.454 339 G N 4.659 113.418 108.800 -0.068 0.000 2.545 339 G HA2 -0.145 3.815 3.960 0.001 0.000 0.216 339 G HA3 -0.145 3.815 3.960 0.001 0.000 0.216 339 G C -0.548 174.327 174.900 -0.041 0.000 1.314 339 G CA -0.134 44.946 45.100 -0.033 0.000 0.906 339 G HN 0.867 nan 8.290 nan 0.000 0.563 340 K N 0.452 120.830 120.400 -0.036 0.000 2.258 340 K HA 0.607 4.928 4.320 0.001 0.000 0.284 340 K C 0.175 176.750 176.600 -0.042 0.000 1.051 340 K CA -0.115 56.153 56.287 -0.031 0.000 0.923 340 K CB 1.241 33.725 32.500 -0.027 0.000 1.046 340 K HN 0.754 nan 8.250 nan 0.000 0.474 341 Q N 4.662 124.432 119.800 -0.050 0.000 2.278 341 Q HA 0.395 4.735 4.340 0.001 0.000 0.257 341 Q C -1.045 174.921 176.000 -0.057 0.000 0.928 341 Q CA -0.336 55.429 55.803 -0.063 0.000 0.932 341 Q CB 0.662 29.346 28.738 -0.090 0.000 1.221 341 Q HN 0.505 nan 8.270 nan 0.000 0.434 342 I N 4.461 125.001 120.570 -0.051 0.000 2.608 342 I HA 0.423 4.594 4.170 0.001 0.000 0.295 342 I C -0.898 175.195 176.117 -0.040 0.000 1.049 342 I CA -0.904 60.374 61.300 -0.035 0.000 1.063 342 I CB 1.998 39.985 38.000 -0.022 0.000 1.248 342 I HN 0.463 nan 8.210 nan 0.000 0.424 343 V N 4.230 124.105 119.914 -0.066 0.000 2.417 343 V HA 0.284 4.405 4.120 0.001 0.000 0.291 343 V C -0.044 176.027 176.094 -0.038 0.000 1.024 343 V CA -0.707 61.538 62.300 -0.092 0.000 0.861 343 V CB 1.928 33.619 31.823 -0.219 0.000 0.985 343 V HN 0.907 nan 8.190 nan 0.000 0.436 344 C N 6.704 125.984 119.300 -0.034 0.000 2.349 344 C HA 0.398 4.859 4.460 0.001 0.000 0.348 344 C C 1.529 176.369 174.990 -0.251 0.000 1.223 344 C CA -0.411 58.489 59.018 -0.196 0.000 1.746 344 C CB -1.082 26.603 27.740 -0.091 0.000 2.360 344 C HN 0.781 nan 8.230 nan 0.000 0.533 345 I N 3.934 124.306 120.570 -0.330 0.000 3.035 345 I HA 0.157 4.328 4.170 0.001 0.000 0.271 345 I C 1.220 177.216 176.117 -0.201 0.000 1.190 345 I CA 0.931 62.097 61.300 -0.223 0.000 1.472 345 I CB -0.917 36.969 38.000 -0.190 0.000 1.116 345 I HN 0.721 nan 8.210 nan 0.000 0.443 346 S N -0.254 115.273 115.700 -0.290 0.000 2.548 346 S HA 0.517 4.988 4.470 0.001 0.000 0.278 346 S C 0.010 174.451 174.600 -0.266 0.000 1.150 346 S CA 0.167 58.243 58.200 -0.206 0.000 0.907 346 S CB 1.381 64.504 63.200 -0.127 0.000 1.108 346 S HN 0.235 nan 8.310 nan 0.000 0.459 347 E N 1.791 121.896 120.200 -0.158 0.000 2.451 347 E HA 0.242 4.593 4.350 0.001 0.000 0.194 347 E C -0.286 176.289 176.600 -0.041 0.000 1.027 347 E CA -0.130 56.206 56.400 -0.107 0.000 0.914 347 E CB 0.171 29.831 29.700 -0.067 0.000 1.054 347 E HN 0.576 nan 8.360 nan 0.000 0.461 348 D N 0.302 120.682 120.400 -0.033 0.000 2.412 348 D HA 0.164 4.805 4.640 0.001 0.000 0.224 348 D C 0.693 177.016 176.300 0.039 0.000 1.093 348 D CA 0.094 54.096 54.000 0.003 0.000 0.850 348 D CB 1.220 42.017 40.800 -0.005 0.000 1.046 348 D HN 0.076 nan 8.370 nan 0.000 0.507 349 S N 1.609 117.357 115.700 0.079 0.000 2.574 349 S HA 0.145 4.615 4.470 0.001 0.000 0.242 349 S C 0.624 175.264 174.600 0.066 0.000 0.982 349 S CA -0.509 57.770 58.200 0.131 0.000 0.977 349 S CB -0.482 62.913 63.200 0.325 0.000 0.814 349 S HN 0.340 nan 8.310 nan 0.000 0.464 350 S N 1.311 117.033 115.700 0.038 0.000 2.589 350 S HA 0.661 5.132 4.470 0.001 0.000 0.265 350 S C -0.137 174.463 174.600 0.001 0.000 1.342 350 S CA -0.440 57.772 58.200 0.020 0.000 1.005 350 S CB 0.320 63.529 63.200 0.015 0.000 0.909 350 S HN 0.524 nan 8.310 nan 0.000 0.555 351 L N 0.000 121.221 121.223 -0.003 0.000 2.949 351 L HA 0.000 4.341 4.340 0.001 0.000 0.249 351 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 351 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502