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 1h3d_1_A DATA FIRST_RESID 5 DATA SEQUENCE TRLRIAMQKS GRLSDDSREL LARCGIKINL HTQRLIAMAE NMPIDILRVR DATA SEQUENCE DDDIPGLVMD GVVDLGIIGE NVLEEELLNR RAQGEDPRYF TLRRLDFGGC DATA SEQUENCE RLSLATPVDE AWDGPLSLNG KRIATSYPHL LKRYLDQKGI SFKSCLLNGS DATA SEQUENCE VEVAPRAGLA DAICDLVSTG ATLEANGLRE VEVIYRSKAC LIQRDGEMEE DATA SEQUENCE SKQQLIDKLL TRIQGVIQAR ESKYIMMHAP TERLDEVIAL LPGAERPTIL DATA SEQUENCE PLXXXXXXXA MHMVSSETLF WETMEKLKAL GASSILVLPI EKMME 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.705 174.700 0.009 0.000 1.109 5 T CA 0.000 62.105 62.100 0.008 0.000 1.349 5 T CB 0.000 68.872 68.868 0.007 0.000 0.612 6 R N 0.324 120.829 120.500 0.008 0.000 2.705 6 R HA 0.828 5.168 4.340 0.000 0.000 0.246 6 R C -0.511 175.795 176.300 0.011 0.000 1.142 6 R CA -0.959 55.146 56.100 0.009 0.000 1.114 6 R CB 0.355 30.659 30.300 0.007 0.000 1.256 6 R HN 0.487 nan 8.270 nan 0.000 0.536 7 L N 1.053 122.283 121.223 0.012 0.000 2.490 7 L HA 0.116 4.456 4.340 0.000 0.000 0.274 7 L C -0.331 176.547 176.870 0.013 0.000 1.201 7 L CA 0.861 55.710 54.840 0.014 0.000 0.869 7 L CB 0.202 42.270 42.059 0.015 0.000 1.123 7 L HN 0.519 nan 8.230 nan 0.000 0.484 8 R N 6.110 126.619 120.500 0.016 0.000 2.371 8 R HA 0.541 4.881 4.340 0.000 0.000 0.312 8 R C -1.189 175.120 176.300 0.015 0.000 0.980 8 R CA -0.399 55.709 56.100 0.013 0.000 0.867 8 R CB 1.019 31.326 30.300 0.012 0.000 1.163 8 R HN 0.586 nan 8.270 nan 0.000 0.492 9 I N 2.339 122.917 120.570 0.013 0.000 2.389 9 I HA 0.393 4.563 4.170 0.000 0.000 0.288 9 I C 0.134 176.258 176.117 0.011 0.000 0.999 9 I CA -0.813 60.496 61.300 0.016 0.000 1.129 9 I CB 2.006 40.017 38.000 0.020 0.000 1.288 9 I HN 0.567 nan 8.210 nan 0.000 0.444 10 A N 8.649 131.475 122.820 0.009 0.000 2.320 10 A HA 0.800 5.120 4.320 0.000 0.000 0.287 10 A C -0.208 177.383 177.584 0.011 0.000 1.181 10 A CA -0.325 51.715 52.037 0.005 0.000 0.831 10 A CB 0.522 19.520 19.000 -0.002 0.000 1.102 10 A HN 0.837 nan 8.150 nan 0.000 0.513 11 M N 1.775 121.381 119.600 0.009 0.000 2.531 11 M HA 0.505 4.985 4.480 0.000 0.000 0.286 11 M C -0.530 175.777 176.300 0.011 0.000 1.232 11 M CA -0.673 54.638 55.300 0.018 0.000 0.877 11 M CB 1.621 34.236 32.600 0.025 0.000 1.726 11 M HN 0.677 nan 8.290 nan 0.000 0.463 12 Q N 2.879 122.691 119.800 0.020 0.000 2.286 12 Q HA 0.048 4.388 4.340 0.000 0.000 0.290 12 Q C 0.441 176.441 176.000 -0.001 0.000 1.049 12 Q CA 0.252 56.064 55.803 0.014 0.000 0.923 12 Q CB 1.074 29.828 28.738 0.026 0.000 1.183 12 Q HN 0.869 nan 8.270 nan 0.000 0.383 13 K N 2.215 122.612 120.400 -0.006 0.000 2.062 13 K HA -0.067 4.253 4.320 0.000 0.000 0.205 13 K C -0.179 176.411 176.600 -0.017 0.000 1.051 13 K CA 1.225 57.502 56.287 -0.016 0.000 0.941 13 K CB 0.197 32.688 32.500 -0.015 0.000 0.719 13 K HN 0.558 nan 8.250 nan 0.000 0.440 14 S N -1.222 114.474 115.700 -0.007 0.000 2.626 14 S HA 0.550 5.020 4.470 0.000 0.000 0.275 14 S C -0.519 174.083 174.600 0.003 0.000 1.175 14 S CA -0.003 58.194 58.200 -0.005 0.000 0.982 14 S CB 1.349 64.547 63.200 -0.004 0.000 1.093 14 S HN 0.582 nan 8.310 nan 0.000 0.472 15 G N 4.113 112.915 108.800 0.004 0.000 2.564 15 G HA2 0.146 4.106 3.960 0.000 0.000 0.139 15 G HA3 0.146 4.106 3.960 0.000 0.000 0.139 15 G C -0.069 174.839 174.900 0.013 0.000 1.147 15 G CA -0.432 44.676 45.100 0.013 0.000 1.031 15 G HN 0.600 nan 8.290 nan 0.000 0.482 16 R N -0.150 120.367 120.500 0.029 0.000 2.153 16 R HA 0.265 4.605 4.340 0.000 0.000 0.218 16 R C 2.140 178.461 176.300 0.035 0.000 1.072 16 R CA 0.968 57.088 56.100 0.033 0.000 0.990 16 R CB -0.191 30.139 30.300 0.050 0.000 0.889 16 R HN 0.361 nan 8.270 nan 0.000 0.452 17 L N -0.062 121.191 121.223 0.051 0.000 2.590 17 L HA 0.118 4.458 4.340 0.000 0.000 0.227 17 L C 2.010 178.864 176.870 -0.026 0.000 1.099 17 L CA 0.117 54.998 54.840 0.069 0.000 0.872 17 L CB -0.008 42.164 42.059 0.188 0.000 1.088 17 L HN 0.139 nan 8.230 nan 0.000 0.479 18 S N 0.257 115.943 115.700 -0.024 0.000 2.351 18 S HA -0.216 4.254 4.470 0.000 0.000 0.220 18 S C 1.431 175.977 174.600 -0.089 0.000 1.035 18 S CA 1.548 59.722 58.200 -0.043 0.000 1.031 18 S CB -0.475 62.708 63.200 -0.029 0.000 0.928 18 S HN 0.350 nan 8.310 nan 0.000 0.433 19 D N 2.070 122.411 120.400 -0.098 0.000 2.104 19 D HA -0.098 4.542 4.640 0.000 0.000 0.194 19 D C 1.696 177.867 176.300 -0.215 0.000 0.994 19 D CA 1.456 55.386 54.000 -0.117 0.000 0.830 19 D CB -0.668 40.079 40.800 -0.088 0.000 0.959 19 D HN 0.375 nan 8.370 nan 0.000 0.452 20 D N 0.065 120.236 120.400 -0.382 0.000 2.144 20 D HA -0.059 4.581 4.640 0.000 0.000 0.199 20 D C 2.089 178.016 176.300 -0.623 0.000 0.984 20 D CA 0.722 54.274 54.000 -0.748 0.000 0.834 20 D CB -0.186 39.607 40.800 -1.677 0.000 0.955 20 D HN 0.074 nan 8.370 nan 0.000 0.465 21 S N 0.039 115.539 115.700 -0.333 0.000 2.371 21 S HA -0.133 4.337 4.470 0.000 0.000 0.224 21 S C 2.383 176.956 174.600 -0.046 0.000 1.029 21 S CA 1.464 59.640 58.200 -0.041 0.000 0.978 21 S CB -0.332 62.904 63.200 0.060 0.000 0.833 21 S HN 0.438 nan 8.310 nan 0.000 0.466 22 R N 1.631 122.086 120.500 -0.076 0.000 2.091 22 R HA -0.086 4.254 4.340 0.000 0.000 0.238 22 R C 1.957 178.229 176.300 -0.047 0.000 1.136 22 R CA 2.123 58.191 56.100 -0.052 0.000 0.959 22 R CB -1.511 28.754 30.300 -0.058 0.000 0.856 22 R HN 0.694 nan 8.270 nan 0.000 0.437 23 E N -0.081 120.070 120.200 -0.082 0.000 2.110 23 E HA -0.145 4.205 4.350 0.000 0.000 0.193 23 E C 2.021 178.605 176.600 -0.026 0.000 0.988 23 E CA 1.338 57.701 56.400 -0.062 0.000 0.804 23 E CB -0.229 29.411 29.700 -0.101 0.000 0.745 23 E HN 0.401 nan 8.360 nan 0.000 0.458 24 L N 0.572 121.790 121.223 -0.008 0.000 1.989 24 L HA -0.164 4.176 4.340 0.000 0.000 0.211 24 L C 2.132 179.027 176.870 0.041 0.000 1.071 24 L CA 1.806 56.680 54.840 0.056 0.000 0.749 24 L CB -0.506 41.641 42.059 0.146 0.000 0.890 24 L HN 0.304 nan 8.230 nan 0.000 0.431 25 L N -0.878 120.365 121.223 0.033 0.000 2.141 25 L HA -0.097 4.243 4.340 0.000 0.000 0.209 25 L C 2.662 179.542 176.870 0.016 0.000 1.094 25 L CA 1.030 55.886 54.840 0.026 0.000 0.763 25 L CB -1.263 40.809 42.059 0.022 0.000 0.908 25 L HN 0.316 nan 8.230 nan 0.000 0.437 26 A N 0.332 123.157 122.820 0.009 0.000 1.851 26 A HA -0.235 4.085 4.320 0.000 0.000 0.216 26 A C 2.389 179.978 177.584 0.009 0.000 1.195 26 A CA 1.689 53.730 52.037 0.007 0.000 0.622 26 A CB -0.530 18.471 19.000 0.003 0.000 0.831 26 A HN 0.219 nan 8.150 nan 0.000 0.444 27 R N -0.617 119.889 120.500 0.010 0.000 2.211 27 R HA -0.093 4.247 4.340 0.000 0.000 0.240 27 R C 1.652 177.961 176.300 0.015 0.000 1.144 27 R CA 1.106 57.214 56.100 0.012 0.000 0.992 27 R CB -1.516 28.793 30.300 0.016 0.000 0.869 27 R HN 0.601 nan 8.270 nan 0.000 0.462 28 C N -1.020 118.291 119.300 0.019 0.000 2.697 28 C HA 0.382 4.842 4.460 0.000 0.000 0.267 28 C C 1.009 176.007 174.990 0.013 0.000 1.278 28 C CA 0.358 59.387 59.018 0.019 0.000 1.708 28 C CB -0.915 26.840 27.740 0.024 0.000 1.860 28 C HN 0.672 nan 8.230 nan 0.000 0.589 29 G N 1.382 110.188 108.800 0.011 0.000 2.325 29 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 29 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 29 G C -0.333 174.572 174.900 0.008 0.000 1.108 29 G CA -0.425 44.679 45.100 0.008 0.000 0.881 29 G HN 0.536 nan 8.290 nan 0.000 0.494 30 I N 0.827 121.403 120.570 0.009 0.000 2.405 30 I HA 0.508 4.678 4.170 0.000 0.000 0.280 30 I C 0.791 176.912 176.117 0.006 0.000 1.027 30 I CA -0.386 60.919 61.300 0.008 0.000 1.161 30 I CB 1.069 39.075 38.000 0.010 0.000 1.300 30 I HN 0.322 nan 8.210 nan 0.000 0.463 31 K N 8.033 128.437 120.400 0.006 0.000 2.339 31 K HA 0.707 5.027 4.320 0.000 0.000 0.286 31 K C -0.685 175.918 176.600 0.005 0.000 1.050 31 K CA -0.044 56.247 56.287 0.007 0.000 0.956 31 K CB 0.918 33.422 32.500 0.007 0.000 0.990 31 K HN 0.779 nan 8.250 nan 0.000 0.475 32 I N -1.771 118.802 120.570 0.005 0.000 2.763 32 I HA 0.364 4.534 4.170 0.000 0.000 0.292 32 I C -1.524 174.592 176.117 -0.001 0.000 1.610 32 I CA -0.937 60.362 61.300 -0.001 0.000 1.002 32 I CB 2.230 40.225 38.000 -0.007 0.000 1.416 32 I HN 0.482 nan 8.210 nan 0.000 0.479 33 N N 4.874 123.571 118.700 -0.005 0.000 2.426 33 N HA 0.557 5.297 4.740 0.000 0.000 0.275 33 N C -0.544 174.929 175.510 -0.063 0.000 1.019 33 N CA -0.640 52.408 53.050 -0.003 0.000 0.941 33 N CB 1.456 39.953 38.487 0.017 0.000 1.123 33 N HN 0.839 nan 8.380 nan 0.000 0.486 34 L N 2.532 123.658 121.223 -0.161 0.000 2.808 34 L HA 0.243 4.583 4.340 0.000 0.000 0.246 34 L C -0.029 176.510 176.870 -0.552 0.000 1.153 34 L CA -0.154 54.493 54.840 -0.322 0.000 0.956 34 L CB 0.007 41.856 42.059 -0.351 0.000 1.270 34 L HN 0.492 nan 8.230 nan 0.000 0.528 35 H N 0.849 119.914 119.070 -0.007 0.000 2.741 35 H HA 0.480 5.036 4.556 0.000 0.000 0.261 35 H C -0.232 175.093 175.328 -0.005 0.000 1.365 35 H CA 0.227 56.271 56.048 -0.007 0.000 1.266 35 H CB 0.990 30.747 29.762 -0.008 0.000 1.485 35 H HN -0.024 nan 8.280 nan 0.000 0.529 36 T N 0.798 115.361 114.554 0.014 0.000 2.831 36 T HA 0.083 4.433 4.350 0.000 0.000 0.333 36 T C -0.041 174.654 174.700 -0.008 0.000 1.684 36 T CA -0.592 61.512 62.100 0.005 0.000 1.049 36 T CB 1.375 70.235 68.868 -0.013 0.000 1.518 36 T HN 0.512 nan 8.240 nan 0.000 0.491 37 Q N 0.508 120.306 119.800 -0.002 0.000 2.282 37 Q HA 0.243 4.583 4.340 0.000 0.000 0.206 37 Q C 0.902 176.896 176.000 -0.010 0.000 0.878 37 Q CA -0.277 55.523 55.803 -0.005 0.000 0.944 37 Q CB 0.591 29.330 28.738 0.002 0.000 1.100 37 Q HN 0.342 nan 8.270 nan 0.000 0.509 38 R N 1.101 121.594 120.500 -0.012 0.000 2.543 38 R HA 0.133 4.473 4.340 0.000 0.000 0.277 38 R C 0.474 176.763 176.300 -0.018 0.000 1.074 38 R CA 0.103 56.196 56.100 -0.012 0.000 1.076 38 R CB 0.556 30.850 30.300 -0.010 0.000 0.993 38 R HN 0.186 nan 8.270 nan 0.000 0.459 39 L N 4.408 125.622 121.223 -0.015 0.000 2.638 39 L HA 0.278 4.618 4.340 0.000 0.000 0.232 39 L C 0.943 177.804 176.870 -0.015 0.000 1.099 39 L CA 0.200 55.030 54.840 -0.017 0.000 0.883 39 L CB 0.406 42.457 42.059 -0.013 0.000 1.136 39 L HN 0.553 nan 8.230 nan 0.000 0.492 40 I N 1.182 121.745 120.570 -0.012 0.000 2.697 40 I HA 0.467 4.637 4.170 0.000 0.000 0.279 40 I C 0.211 176.322 176.117 -0.010 0.000 1.171 40 I CA -0.488 60.806 61.300 -0.010 0.000 1.135 40 I CB 0.532 38.528 38.000 -0.006 0.000 1.445 40 I HN -0.038 nan 8.210 nan 0.000 0.541 41 A N 7.649 130.461 122.820 -0.013 0.000 2.366 41 A HA 0.619 4.939 4.320 0.000 0.000 0.272 41 A C 0.108 177.687 177.584 -0.008 0.000 1.135 41 A CA -0.435 51.594 52.037 -0.013 0.000 0.804 41 A CB 0.368 19.355 19.000 -0.021 0.000 1.064 41 A HN 0.687 nan 8.150 nan 0.000 0.499 42 M N 2.468 122.065 119.600 -0.005 0.000 2.216 42 M HA 0.420 4.900 4.480 0.000 0.000 0.356 42 M C 0.462 176.761 176.300 -0.002 0.000 1.205 42 M CA -0.128 55.170 55.300 -0.002 0.000 1.122 42 M CB 1.134 33.733 32.600 -0.000 0.000 1.571 42 M HN 0.725 nan 8.290 nan 0.000 0.464 43 A N 2.417 125.237 122.820 -0.000 0.000 2.409 43 A HA 0.192 4.512 4.320 0.000 0.000 0.262 43 A C 0.733 178.318 177.584 0.002 0.000 1.113 43 A CA -0.420 51.617 52.037 0.001 0.000 0.790 43 A CB 0.078 19.079 19.000 0.003 0.000 1.046 43 A HN 0.964 nan 8.150 nan 0.000 0.496 44 E N 0.931 121.133 120.200 0.003 0.000 2.455 44 E HA -0.207 4.143 4.350 0.000 0.000 0.202 44 E C 0.861 177.463 176.600 0.004 0.000 1.045 44 E CA 2.005 58.407 56.400 0.004 0.000 0.872 44 E CB 0.068 29.771 29.700 0.005 0.000 0.792 44 E HN 0.892 nan 8.360 nan 0.000 0.542 45 N N -1.944 116.759 118.700 0.004 0.000 2.919 45 N HA 0.046 4.786 4.740 0.000 0.000 0.263 45 N C -0.013 175.500 175.510 0.004 0.000 0.913 45 N CA -0.227 52.825 53.050 0.004 0.000 1.085 45 N CB -0.149 38.340 38.487 0.004 0.000 1.553 45 N HN -0.117 nan 8.380 nan 0.000 0.932 46 M N 1.397 121.000 119.600 0.004 0.000 2.248 46 M HA 0.255 4.735 4.480 0.000 0.000 0.337 46 M C -2.132 174.171 176.300 0.005 0.000 1.121 46 M CA -1.244 54.059 55.300 0.005 0.000 1.155 46 M CB 0.184 32.787 32.600 0.006 0.000 1.514 46 M HN 0.031 nan 8.290 nan 0.000 0.452 47 P HA 0.313 nan 4.420 nan 0.000 0.230 47 P C -0.983 176.321 177.300 0.006 0.000 1.791 47 P CA 0.525 63.628 63.100 0.005 0.000 1.020 47 P CB -0.510 31.193 31.700 0.006 0.000 1.977 48 I N 1.291 121.864 120.570 0.006 0.000 2.498 48 I HA 0.308 4.478 4.170 0.000 0.000 0.290 48 I C -0.317 175.803 176.117 0.005 0.000 1.032 48 I CA -0.756 60.547 61.300 0.007 0.000 1.073 48 I CB 2.368 40.373 38.000 0.008 0.000 1.251 48 I HN -0.131 nan 8.210 nan 0.000 0.426 49 D N 7.028 127.431 120.400 0.005 0.000 2.280 49 D HA 0.438 5.078 4.640 0.000 0.000 0.236 49 D C -0.399 175.902 176.300 0.002 0.000 1.082 49 D CA -0.112 53.889 54.000 0.003 0.000 0.834 49 D CB 1.934 42.736 40.800 0.003 0.000 1.100 49 D HN 0.145 nan 8.370 nan 0.000 0.486 50 I N 3.250 123.819 120.570 -0.002 0.000 2.339 50 I HA 0.243 4.413 4.170 0.000 0.000 0.290 50 I C -0.068 176.045 176.117 -0.007 0.000 0.994 50 I CA -0.577 60.721 61.300 -0.004 0.000 1.191 50 I CB 1.195 39.191 38.000 -0.008 0.000 1.343 50 I HN 0.151 nan 8.210 nan 0.000 0.458 51 L N 6.529 127.749 121.223 -0.005 0.000 2.257 51 L HA 0.448 4.788 4.340 0.000 0.000 0.290 51 L C 0.088 176.953 176.870 -0.009 0.000 1.044 51 L CA -0.734 54.101 54.840 -0.007 0.000 0.810 51 L CB 0.615 42.672 42.059 -0.004 0.000 1.193 51 L HN 0.494 nan 8.230 nan 0.000 0.425 52 R N 2.915 123.406 120.500 -0.014 0.000 2.196 52 R HA 0.484 4.824 4.340 0.000 0.000 0.340 52 R C -0.104 176.189 176.300 -0.012 0.000 1.043 52 R CA -0.232 55.859 56.100 -0.016 0.000 0.883 52 R CB 1.189 31.473 30.300 -0.028 0.000 1.078 52 R HN 0.588 nan 8.270 nan 0.000 0.462 53 V N -0.929 118.980 119.914 -0.008 0.000 3.119 53 V HA 0.579 4.699 4.120 0.000 0.000 0.311 53 V C -0.158 175.934 176.094 -0.003 0.000 1.259 53 V CA -1.390 60.907 62.300 -0.006 0.000 1.067 53 V CB 1.886 33.705 31.823 -0.006 0.000 1.123 53 V HN 0.608 nan 8.190 nan 0.000 0.463 54 R N 1.203 121.701 120.500 -0.003 0.000 2.340 54 R HA 0.190 4.530 4.340 0.000 0.000 0.300 54 R C 1.019 177.320 176.300 0.002 0.000 1.069 54 R CA 0.310 56.410 56.100 -0.000 0.000 0.984 54 R CB 1.012 31.310 30.300 -0.003 0.000 1.003 54 R HN 1.038 nan 8.270 nan 0.000 0.459 55 D N 2.992 123.398 120.400 0.010 0.000 2.133 55 D HA -0.254 4.386 4.640 0.000 0.000 0.195 55 D C 0.574 176.879 176.300 0.009 0.000 0.997 55 D CA 1.435 55.445 54.000 0.016 0.000 0.840 55 D CB -0.126 40.693 40.800 0.033 0.000 0.947 55 D HN 0.485 nan 8.370 nan 0.000 0.452 56 D N 0.478 120.882 120.400 0.007 0.000 2.228 56 D HA -0.130 4.510 4.640 0.000 0.000 0.203 56 D C 1.001 177.293 176.300 -0.013 0.000 0.988 56 D CA 1.110 55.108 54.000 -0.003 0.000 0.864 56 D CB -0.210 40.584 40.800 -0.010 0.000 0.928 56 D HN 0.343 nan 8.370 nan 0.000 0.469 57 D N -0.781 119.610 120.400 -0.014 0.000 2.349 57 D HA 0.105 4.745 4.640 0.000 0.000 0.214 57 D C 2.131 178.415 176.300 -0.026 0.000 1.063 57 D CA -0.136 53.853 54.000 -0.019 0.000 0.847 57 D CB 0.388 41.179 40.800 -0.015 0.000 0.933 57 D HN 0.292 nan 8.370 nan 0.000 0.513 58 I N 1.441 121.994 120.570 -0.027 0.000 2.202 58 I HA -0.145 4.025 4.170 0.000 0.000 0.242 58 I C -0.615 175.462 176.117 -0.067 0.000 1.091 58 I CA 0.996 62.274 61.300 -0.037 0.000 1.368 58 I CB -1.332 36.651 38.000 -0.028 0.000 1.058 58 I HN -0.060 nan 8.210 nan 0.000 0.410 59 P HA -0.188 nan 4.420 nan 0.000 0.214 59 P C 1.640 178.872 177.300 -0.114 0.000 1.169 59 P CA 2.076 65.087 63.100 -0.149 0.000 0.908 59 P CB -0.317 31.306 31.700 -0.128 0.000 0.791 60 G N -0.202 108.555 108.800 -0.071 0.000 2.491 60 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 60 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 60 G C 1.539 176.417 174.900 -0.037 0.000 1.180 60 G CA 0.965 46.037 45.100 -0.047 0.000 0.774 60 G HN 0.209 nan 8.290 nan 0.000 0.562 61 L N 0.066 121.269 121.223 -0.034 0.000 2.021 61 L HA -0.194 4.146 4.340 0.000 0.000 0.215 61 L C 3.030 179.886 176.870 -0.023 0.000 1.074 61 L CA 1.082 55.908 54.840 -0.023 0.000 0.760 61 L CB -0.774 41.273 42.059 -0.020 0.000 0.889 61 L HN 0.130 nan 8.230 nan 0.000 0.433 62 V N -0.358 119.532 119.914 -0.041 0.000 2.295 62 V HA -0.305 3.816 4.120 0.000 0.000 0.246 62 V C 2.366 178.446 176.094 -0.024 0.000 1.049 62 V CA 2.121 64.399 62.300 -0.038 0.000 1.024 62 V CB -0.448 31.326 31.823 -0.082 0.000 0.648 62 V HN 0.435 nan 8.190 nan 0.000 0.447 63 M N -0.245 119.334 119.600 -0.035 0.000 2.549 63 M HA -0.087 4.393 4.480 0.000 0.000 0.260 63 M C 0.993 177.293 176.300 -0.001 0.000 1.076 63 M CA 1.187 56.486 55.300 -0.000 0.000 1.090 63 M CB -0.316 32.289 32.600 0.007 0.000 1.418 63 M HN 0.299 nan 8.290 nan 0.000 0.486 64 D N -0.209 120.188 120.400 -0.006 0.000 2.369 64 D HA 0.168 4.808 4.640 0.000 0.000 0.211 64 D C 1.365 177.667 176.300 0.003 0.000 1.077 64 D CA 0.572 54.571 54.000 -0.002 0.000 0.842 64 D CB 0.449 41.246 40.800 -0.005 0.000 0.947 64 D HN 0.448 nan 8.370 nan 0.000 0.509 65 G N 1.145 109.949 108.800 0.006 0.000 2.168 65 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 65 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 65 G C 1.116 176.024 174.900 0.014 0.000 0.997 65 G CA 0.429 45.538 45.100 0.016 0.000 0.708 65 G HN 0.360 nan 8.290 nan 0.000 0.520 66 V N -0.363 119.555 119.914 0.007 0.000 3.573 66 V HA 0.283 4.403 4.120 0.000 0.000 0.270 66 V C 1.383 177.481 176.094 0.006 0.000 1.221 66 V CA 1.588 63.891 62.300 0.005 0.000 1.163 66 V CB 0.056 31.880 31.823 0.000 0.000 0.847 66 V HN 1.104 nan 8.190 nan 0.000 0.468 67 V N -4.509 115.410 119.914 0.009 0.000 3.188 67 V HA 0.579 4.699 4.120 0.000 0.000 0.305 67 V C 0.024 176.131 176.094 0.022 0.000 1.232 67 V CA -0.737 61.571 62.300 0.012 0.000 1.043 67 V CB 1.949 33.776 31.823 0.006 0.000 1.068 67 V HN 0.046 nan 8.190 nan 0.000 0.439 68 D N 0.588 121.004 120.400 0.027 0.000 2.324 68 D HA 0.301 4.941 4.640 0.000 0.000 0.212 68 D C 0.299 176.628 176.300 0.049 0.000 0.984 68 D CA 0.915 54.941 54.000 0.043 0.000 0.885 68 D CB 1.041 41.867 40.800 0.043 0.000 0.996 68 D HN 0.432 nan 8.370 nan 0.000 0.505 69 L N -0.151 121.094 121.223 0.036 0.000 2.393 69 L HA 0.683 5.023 4.340 0.000 0.000 0.260 69 L C -0.125 176.757 176.870 0.020 0.000 1.002 69 L CA -0.996 53.866 54.840 0.036 0.000 0.818 69 L CB 2.777 44.859 42.059 0.038 0.000 1.369 69 L HN -0.139 nan 8.230 nan 0.000 0.412 70 G N 1.519 110.328 108.800 0.014 0.000 2.667 70 G HA2 0.744 4.704 3.960 0.000 0.000 0.298 70 G HA3 0.744 4.704 3.960 0.000 0.000 0.298 70 G C -1.508 173.396 174.900 0.006 0.000 1.377 70 G CA -0.410 44.690 45.100 0.001 0.000 0.964 70 G HN 0.396 nan 8.290 nan 0.000 0.493 71 I N 1.623 122.205 120.570 0.021 0.000 2.382 71 I HA 0.568 4.738 4.170 0.000 0.000 0.286 71 I C -0.810 175.328 176.117 0.035 0.000 1.002 71 I CA -0.660 60.663 61.300 0.039 0.000 1.135 71 I CB 1.679 39.735 38.000 0.094 0.000 1.288 71 I HN 0.383 nan 8.210 nan 0.000 0.448 72 I N 4.631 125.208 120.570 0.011 0.000 2.908 72 I HA 0.605 4.775 4.170 0.000 0.000 0.300 72 I C -0.290 175.829 176.117 0.004 0.000 1.385 72 I CA -0.106 61.201 61.300 0.011 0.000 1.004 72 I CB 2.179 40.165 38.000 -0.024 0.000 1.309 72 I HN 0.479 nan 8.210 nan 0.000 0.449 73 G N 3.689 112.506 108.800 0.027 0.000 2.415 73 G HA2 0.310 4.270 3.960 0.000 0.000 0.269 73 G HA3 0.310 4.270 3.960 0.000 0.000 0.269 73 G C 0.263 175.188 174.900 0.043 0.000 1.209 73 G CA -0.178 44.940 45.100 0.030 0.000 0.835 73 G HN 0.839 nan 8.290 nan 0.000 0.534 74 E N 0.928 121.166 120.200 0.063 0.000 2.070 74 E HA -0.262 4.088 4.350 0.000 0.000 0.197 74 E C 2.491 179.193 176.600 0.171 0.000 1.004 74 E CA 1.774 58.253 56.400 0.132 0.000 0.805 74 E CB 0.028 29.820 29.700 0.153 0.000 0.744 74 E HN 0.712 nan 8.360 nan 0.000 0.451 75 N N 1.061 119.867 118.700 0.176 0.000 2.036 75 N HA -0.180 4.560 4.740 0.000 0.000 0.195 75 N C 1.910 177.426 175.510 0.009 0.000 1.037 75 N CA 1.902 54.936 53.050 -0.027 0.000 0.855 75 N CB -0.915 37.456 38.487 -0.194 0.000 1.033 75 N HN 0.084 nan 8.380 nan 0.000 0.423 76 V N 1.200 121.166 119.914 0.087 0.000 2.332 76 V HA -0.190 3.930 4.120 0.000 0.000 0.248 76 V C 2.638 178.758 176.094 0.044 0.000 1.055 76 V CA 1.612 63.984 62.300 0.120 0.000 1.038 76 V CB -0.824 31.057 31.823 0.097 0.000 0.651 76 V HN 0.294 nan 8.190 nan 0.000 0.450 77 L N 0.245 121.474 121.223 0.010 0.000 2.056 77 L HA -0.119 4.221 4.340 0.000 0.000 0.207 77 L C 2.301 179.167 176.870 -0.008 0.000 1.078 77 L CA 2.169 56.980 54.840 -0.048 0.000 0.749 77 L CB -0.642 41.365 42.059 -0.087 0.000 0.901 77 L HN 0.339 nan 8.230 nan 0.000 0.433 78 E N -0.935 119.286 120.200 0.036 0.000 2.158 78 E HA -0.228 4.122 4.350 0.000 0.000 0.191 78 E C 2.023 178.626 176.600 0.004 0.000 0.982 78 E CA 0.787 57.218 56.400 0.052 0.000 0.823 78 E CB 0.082 29.811 29.700 0.049 0.000 0.766 78 E HN 0.588 nan 8.360 nan 0.000 0.468 79 E N 0.711 120.913 120.200 0.003 0.000 2.072 79 E HA -0.235 4.115 4.350 0.000 0.000 0.191 79 E C 1.788 178.346 176.600 -0.070 0.000 0.985 79 E CA 1.525 57.940 56.400 0.026 0.000 0.801 79 E CB -0.059 29.741 29.700 0.166 0.000 0.750 79 E HN 0.126 nan 8.360 nan 0.000 0.452 80 E N -0.295 119.873 120.200 -0.052 0.000 2.158 80 E HA -0.093 4.257 4.350 0.000 0.000 0.191 80 E C 1.870 178.419 176.600 -0.085 0.000 0.982 80 E CA 0.728 57.075 56.400 -0.088 0.000 0.823 80 E CB -0.401 29.264 29.700 -0.058 0.000 0.766 80 E HN 0.355 nan 8.360 nan 0.000 0.468 81 L N 0.161 121.368 121.223 -0.027 0.000 2.017 81 L HA -0.080 4.260 4.340 0.000 0.000 0.208 81 L C 2.018 178.867 176.870 -0.034 0.000 1.073 81 L CA 1.743 56.598 54.840 0.024 0.000 0.745 81 L CB -0.504 41.631 42.059 0.126 0.000 0.894 81 L HN 0.271 nan 8.230 nan 0.000 0.432 82 L N -0.365 120.813 121.223 -0.074 0.000 2.141 82 L HA -0.154 4.186 4.340 0.000 0.000 0.209 82 L C 2.376 179.080 176.870 -0.277 0.000 1.094 82 L CA 1.139 55.928 54.840 -0.085 0.000 0.763 82 L CB -0.803 41.266 42.059 0.016 0.000 0.908 82 L HN 0.419 nan 8.230 nan 0.000 0.437 83 N N 0.776 119.133 118.700 -0.573 0.000 2.043 83 N HA -0.196 4.544 4.740 0.000 0.000 0.193 83 N C 1.967 177.360 175.510 -0.196 0.000 1.037 83 N CA 1.655 54.327 53.050 -0.629 0.000 0.851 83 N CB 0.017 38.227 38.487 -0.461 0.000 1.027 83 N HN 0.152 nan 8.380 nan 0.000 0.422 84 R N 0.048 120.474 120.500 -0.123 0.000 2.066 84 R HA 0.045 4.385 4.340 0.000 0.000 0.232 84 R C 2.354 178.639 176.300 -0.025 0.000 1.131 84 R CA 1.087 57.156 56.100 -0.052 0.000 0.955 84 R CB -0.294 29.987 30.300 -0.033 0.000 0.851 84 R HN 0.287 nan 8.270 nan 0.000 0.432 85 R N 0.422 120.909 120.500 -0.022 0.000 2.139 85 R HA -0.119 4.221 4.340 0.000 0.000 0.243 85 R C 2.135 178.447 176.300 0.019 0.000 1.145 85 R CA 1.415 57.516 56.100 0.002 0.000 0.976 85 R CB -0.305 30.002 30.300 0.011 0.000 0.866 85 R HN 0.228 nan 8.270 nan 0.000 0.449 86 A N 0.365 123.204 122.820 0.031 0.000 2.167 86 A HA -0.105 4.215 4.320 0.000 0.000 0.214 86 A C 1.660 179.274 177.584 0.049 0.000 1.151 86 A CA 0.764 52.845 52.037 0.073 0.000 0.735 86 A CB 0.025 19.128 19.000 0.170 0.000 0.802 86 A HN 0.298 nan 8.150 nan 0.000 0.467 87 Q N -1.790 118.026 119.800 0.027 0.000 2.360 87 Q HA 0.272 4.612 4.340 0.000 0.000 0.202 87 Q C 1.132 177.139 176.000 0.011 0.000 0.915 87 Q CA 0.436 56.250 55.803 0.018 0.000 0.943 87 Q CB 0.302 29.044 28.738 0.008 0.000 1.064 87 Q HN 0.810 nan 8.270 nan 0.000 0.511 88 G N 0.757 109.564 108.800 0.011 0.000 2.176 88 G HA2 -0.246 3.714 3.960 0.000 0.000 0.232 88 G HA3 -0.246 3.714 3.960 0.000 0.000 0.232 88 G C -0.118 174.784 174.900 0.003 0.000 0.986 88 G CA 0.028 45.133 45.100 0.007 0.000 0.643 88 G HN 0.376 nan 8.290 nan 0.000 0.522 89 E N -0.009 120.191 120.200 -0.000 0.000 2.385 89 E HA 0.531 4.881 4.350 0.000 0.000 0.254 89 E C -0.388 176.209 176.600 -0.004 0.000 1.228 89 E CA -0.311 56.087 56.400 -0.003 0.000 0.956 89 E CB 0.698 30.395 29.700 -0.005 0.000 1.116 89 E HN 0.043 nan 8.360 nan 0.000 0.507 90 D N 0.976 121.372 120.400 -0.007 0.000 2.886 90 D HA 0.222 4.862 4.640 0.000 0.000 0.355 90 D C -2.357 173.935 176.300 -0.014 0.000 1.274 90 D CA -1.909 52.083 54.000 -0.013 0.000 0.836 90 D CB 0.064 40.853 40.800 -0.017 0.000 1.109 90 D HN 0.107 nan 8.370 nan 0.000 0.488 91 P HA 0.245 nan 4.420 nan 0.000 0.264 91 P C -0.185 177.123 177.300 0.013 0.000 1.183 91 P CA 0.185 63.300 63.100 0.025 0.000 0.763 91 P CB 0.374 32.110 31.700 0.060 0.000 0.807 92 R N 2.008 122.511 120.500 0.005 0.000 2.686 92 R HA 0.774 5.114 4.340 0.000 0.000 0.286 92 R C -0.905 175.361 176.300 -0.056 0.000 0.969 92 R CA -0.750 55.287 56.100 -0.105 0.000 0.898 92 R CB 1.258 31.462 30.300 -0.161 0.000 1.183 92 R HN 0.799 nan 8.270 nan 0.000 0.456 93 Y N -1.054 119.056 120.300 -0.316 0.000 2.641 93 Y HA 0.783 5.333 4.550 -0.000 0.000 0.333 93 Y C -1.439 174.209 175.900 -0.421 0.000 1.174 93 Y CA -2.373 55.519 58.100 -0.347 0.000 1.057 93 Y CB 1.052 39.428 38.460 -0.140 0.000 1.322 93 Y HN 0.490 nan 8.280 nan 0.000 0.457 94 F N 0.920 120.983 119.950 0.188 0.000 2.420 94 F HA 0.570 5.097 4.527 0.000 0.000 0.342 94 F C 0.218 176.131 175.800 0.187 0.000 1.113 94 F CA -0.916 57.143 58.000 0.099 0.000 1.059 94 F CB 2.223 41.258 39.000 0.057 0.000 1.128 94 F HN 0.483 nan 8.300 nan 0.000 0.475 95 T N 4.905 119.645 114.554 0.310 0.000 2.728 95 T HA 0.253 4.603 4.350 0.000 0.000 0.296 95 T C 1.430 176.232 174.700 0.170 0.000 0.940 95 T CA -0.336 61.909 62.100 0.241 0.000 1.013 95 T CB 0.564 69.541 68.868 0.182 0.000 0.912 95 T HN 0.529 nan 8.240 nan 0.000 0.484 96 L N 2.650 123.954 121.223 0.135 0.000 2.179 96 L HA 0.229 4.569 4.340 0.000 0.000 0.208 96 L C 1.264 178.163 176.870 0.049 0.000 1.096 96 L CA 0.775 55.664 54.840 0.080 0.000 0.779 96 L CB -0.047 42.050 42.059 0.063 0.000 0.922 96 L HN 0.608 nan 8.230 nan 0.000 0.443 97 R N -0.592 119.933 120.500 0.043 0.000 3.466 97 R HA 0.165 4.505 4.340 0.000 0.000 0.262 97 R C -1.171 175.123 176.300 -0.011 0.000 0.997 97 R CA -0.714 55.394 56.100 0.014 0.000 0.978 97 R CB 0.860 31.161 30.300 0.003 0.000 1.256 97 R HN -0.098 nan 8.270 nan 0.000 0.536 98 R N 4.053 124.537 120.500 -0.026 0.000 2.308 98 R HA 0.385 4.725 4.340 0.000 0.000 0.305 98 R C -0.291 175.944 176.300 -0.108 0.000 1.053 98 R CA -0.358 55.706 56.100 -0.061 0.000 0.957 98 R CB 0.630 30.902 30.300 -0.048 0.000 1.022 98 R HN 0.538 nan 8.270 nan 0.000 0.461 99 L N 2.191 123.294 121.223 -0.200 0.000 2.567 99 L HA 0.205 4.545 4.340 0.000 0.000 0.238 99 L C 0.934 177.644 176.870 -0.267 0.000 1.168 99 L CA -0.467 54.198 54.840 -0.293 0.000 0.817 99 L CB 0.561 42.261 42.059 -0.598 0.000 1.409 99 L HN 0.747 nan 8.230 nan 0.000 0.502 100 D N -0.608 119.653 120.400 -0.232 0.000 2.615 100 D HA 0.178 4.818 4.640 0.000 0.000 0.236 100 D C -0.570 175.754 176.300 0.041 0.000 1.233 100 D CA -0.071 53.890 54.000 -0.065 0.000 0.829 100 D CB -0.012 40.803 40.800 0.025 0.000 1.024 100 D HN 0.287 nan 8.370 nan 0.000 0.490 101 F N -3.992 115.960 119.950 0.003 0.000 2.741 101 F HA 0.617 5.144 4.527 -0.000 0.000 0.313 101 F C 0.742 176.544 175.800 0.004 0.000 1.153 101 F CA -0.608 57.393 58.000 0.002 0.000 0.931 101 F CB 1.130 40.132 39.000 0.003 0.000 1.335 101 F HN -0.095 nan 8.300 nan 0.000 0.460 102 G N -0.240 108.776 108.800 0.360 0.000 2.157 102 G HA2 0.103 4.063 3.960 0.000 0.000 0.239 102 G HA3 0.103 4.063 3.960 0.000 0.000 0.239 102 G C 0.517 175.471 174.900 0.091 0.000 0.982 102 G CA -0.035 45.199 45.100 0.223 0.000 0.650 102 G HN 1.744 nan 8.290 nan 0.000 0.527 103 G N -0.379 108.460 108.800 0.065 0.000 2.368 103 G HA2 0.497 4.457 3.960 0.000 0.000 0.233 103 G HA3 0.497 4.457 3.960 0.000 0.000 0.233 103 G C 0.687 175.600 174.900 0.021 0.000 1.267 103 G CA 1.262 46.376 45.100 0.023 0.000 0.873 103 G HN 2.056 nan 8.290 nan 0.000 0.539 104 C N 0.808 120.107 119.300 -0.001 0.000 3.253 104 C HA 0.906 5.366 4.460 0.000 0.000 0.342 104 C C -0.708 174.267 174.990 -0.024 0.000 1.306 104 C CA -1.448 57.567 59.018 -0.005 0.000 1.207 104 C CB 1.377 29.120 27.740 0.005 0.000 1.479 104 C HN 1.276 nan 8.230 nan 0.000 0.469 105 R N 1.031 121.513 120.500 -0.030 0.000 2.673 105 R HA 0.839 5.179 4.340 0.000 0.000 0.281 105 R C -1.951 174.318 176.300 -0.052 0.000 0.991 105 R CA -0.673 55.403 56.100 -0.041 0.000 0.896 105 R CB 1.668 31.939 30.300 -0.049 0.000 1.201 105 R HN 0.834 nan 8.270 nan 0.000 0.457 106 L N 1.744 122.937 121.223 -0.050 0.000 2.295 106 L HA 0.570 4.910 4.340 0.000 0.000 0.285 106 L C -1.112 175.692 176.870 -0.111 0.000 1.035 106 L CA 0.241 55.023 54.840 -0.096 0.000 0.806 106 L CB 1.913 43.894 42.059 -0.130 0.000 1.214 106 L HN 0.850 nan 8.230 nan 0.000 0.426 107 S N 4.324 119.954 115.700 -0.117 0.000 2.569 107 S HA 0.627 5.097 4.470 0.000 0.000 0.280 107 S C -0.833 173.668 174.600 -0.166 0.000 1.111 107 S CA -0.708 57.401 58.200 -0.151 0.000 0.887 107 S CB 1.640 64.760 63.200 -0.132 0.000 1.095 107 S HN 0.554 nan 8.310 nan 0.000 0.476 108 L N 2.074 123.169 121.223 -0.214 0.000 2.349 108 L HA 0.660 5.000 4.340 0.000 0.000 0.275 108 L C 0.245 176.951 176.870 -0.273 0.000 1.115 108 L CA -0.134 54.570 54.840 -0.227 0.000 0.820 108 L CB 0.789 42.702 42.059 -0.243 0.000 1.135 108 L HN 0.791 nan 8.230 nan 0.000 0.445 109 A N 1.999 124.688 122.820 -0.219 0.000 2.475 109 A HA 0.889 5.209 4.320 0.000 0.000 0.301 109 A C -0.539 176.943 177.584 -0.170 0.000 1.059 109 A CA -0.452 51.459 52.037 -0.210 0.000 0.710 109 A CB 1.953 20.873 19.000 -0.133 0.000 1.288 109 A HN 0.649 nan 8.150 nan 0.000 0.408 110 T N -0.882 113.576 114.554 -0.160 0.000 2.883 110 T HA 0.730 5.080 4.350 0.000 0.000 0.301 110 T C -3.244 171.430 174.700 -0.044 0.000 1.158 110 T CA -2.019 60.035 62.100 -0.076 0.000 1.007 110 T CB 1.396 70.233 68.868 -0.052 0.000 1.186 110 T HN 0.285 nan 8.240 nan 0.000 0.499 111 P HA 0.038 nan 4.420 nan 0.000 0.262 111 P C 1.699 179.001 177.300 0.004 0.000 1.182 111 P CA -0.210 62.891 63.100 0.001 0.000 0.761 111 P CB 0.368 32.079 31.700 0.017 0.000 0.795 112 V N 1.188 121.100 119.914 -0.004 0.000 2.324 112 V HA -0.252 3.868 4.120 0.000 0.000 0.250 112 V C 1.195 177.298 176.094 0.015 0.000 1.060 112 V CA 1.986 64.286 62.300 -0.000 0.000 1.042 112 V CB -1.151 30.670 31.823 -0.003 0.000 0.650 112 V HN 0.355 nan 8.190 nan 0.000 0.450 113 D N 1.635 122.045 120.400 0.017 0.000 2.348 113 D HA 0.067 4.707 4.640 0.000 0.000 0.248 113 D C 0.691 177.012 176.300 0.035 0.000 1.142 113 D CA 0.667 54.681 54.000 0.023 0.000 0.904 113 D CB -0.209 40.602 40.800 0.019 0.000 0.901 113 D HN 0.951 nan 8.370 nan 0.000 0.523 114 E N -0.424 119.803 120.200 0.046 0.000 2.224 114 E HA 0.626 4.976 4.350 0.000 0.000 0.265 114 E C -0.963 175.697 176.600 0.101 0.000 0.878 114 E CA -1.146 55.294 56.400 0.068 0.000 0.759 114 E CB 2.005 31.750 29.700 0.074 0.000 1.164 114 E HN -0.142 nan 8.360 nan 0.000 0.414 115 A N 4.318 127.201 122.820 0.104 0.000 2.351 115 A HA 0.297 4.617 4.320 0.000 0.000 0.257 115 A C -0.963 176.753 177.584 0.220 0.000 1.087 115 A CA -0.629 51.492 52.037 0.138 0.000 0.798 115 A CB 0.485 19.538 19.000 0.089 0.000 1.033 115 A HN 0.811 nan 8.150 nan 0.000 0.488 116 W N 2.091 123.396 121.300 0.007 0.000 2.632 116 W HA 0.494 5.154 4.660 -0.000 0.000 0.328 116 W C -1.640 174.885 176.519 0.010 0.000 1.044 116 W CA -0.637 56.713 57.345 0.009 0.000 1.225 116 W CB 1.870 31.335 29.460 0.008 0.000 1.396 116 W HN 0.831 nan 8.180 nan 0.000 0.499 117 D N 3.531 123.539 120.400 -0.652 0.000 2.895 117 D HA 0.458 5.098 4.640 0.000 0.000 0.350 117 D C 0.372 176.163 176.300 -0.848 0.000 1.389 117 D CA -0.120 53.527 54.000 -0.588 0.000 0.812 117 D CB 0.502 41.136 40.800 -0.278 0.000 1.164 117 D HN 0.674 nan 8.370 nan 0.000 0.455 118 G N 1.136 108.931 108.800 -1.675 0.000 2.663 118 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 118 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 118 G C -2.249 172.058 174.900 -0.988 0.000 1.288 118 G CA -0.824 43.672 45.100 -1.007 0.000 0.836 118 G HN -0.012 nan 8.290 nan 0.000 0.584 119 P HA -0.023 nan 4.420 nan 0.000 0.218 119 P C 2.378 179.650 177.300 -0.048 0.000 1.148 119 P CA 0.984 64.114 63.100 0.050 0.000 0.822 119 P CB 0.073 31.889 31.700 0.193 0.000 0.784 120 L N -0.113 121.045 121.223 -0.109 0.000 2.081 120 L HA -0.219 4.121 4.340 0.000 0.000 0.212 120 L C 2.449 179.273 176.870 -0.077 0.000 1.080 120 L CA 2.090 56.886 54.840 -0.073 0.000 0.754 120 L CB -1.091 40.916 42.059 -0.087 0.000 0.893 120 L HN 0.148 nan 8.230 nan 0.000 0.433 121 S N -0.234 115.366 115.700 -0.167 0.000 2.462 121 S HA -0.175 4.295 4.470 0.000 0.000 0.243 121 S C 1.663 176.258 174.600 -0.008 0.000 1.003 121 S CA 0.995 59.121 58.200 -0.124 0.000 0.970 121 S CB -0.560 62.496 63.200 -0.239 0.000 0.762 121 S HN 0.484 nan 8.310 nan 0.000 0.510 122 L N 0.739 121.990 121.223 0.045 0.000 2.558 122 L HA 0.245 4.585 4.340 0.000 0.000 0.225 122 L C 0.843 177.777 176.870 0.106 0.000 1.128 122 L CA -0.277 54.630 54.840 0.112 0.000 0.868 122 L CB -0.829 41.323 42.059 0.155 0.000 1.006 122 L HN 0.219 nan 8.230 nan 0.000 0.454 123 N N 0.940 119.686 118.700 0.076 0.000 2.365 123 N HA 0.144 4.884 4.740 0.000 0.000 0.265 123 N C 1.161 176.720 175.510 0.082 0.000 1.288 123 N CA 1.405 54.505 53.050 0.084 0.000 0.869 123 N CB 0.515 39.031 38.487 0.047 0.000 1.071 123 N HN 0.300 nan 8.380 nan 0.000 0.480 124 G N 1.937 110.798 108.800 0.102 0.000 2.225 124 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 124 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 124 G C 0.061 175.015 174.900 0.091 0.000 0.988 124 G CA 0.164 45.310 45.100 0.077 0.000 0.625 124 G HN 0.558 nan 8.290 nan 0.000 0.527 125 K N 0.305 120.780 120.400 0.124 0.000 2.127 125 K HA 0.777 5.097 4.320 0.000 0.000 0.240 125 K C 0.515 177.215 176.600 0.165 0.000 1.024 125 K CA 0.114 56.474 56.287 0.121 0.000 0.918 125 K CB 0.487 33.054 32.500 0.112 0.000 1.108 125 K HN 0.701 nan 8.250 nan 0.000 0.485 126 R N 1.218 121.798 120.500 0.133 0.000 2.294 126 R HA 0.557 4.897 4.340 0.000 0.000 0.319 126 R C 0.054 176.438 176.300 0.140 0.000 0.984 126 R CA -0.424 55.765 56.100 0.148 0.000 0.861 126 R CB -0.330 30.025 30.300 0.091 0.000 1.104 126 R HN 0.645 nan 8.270 nan 0.000 0.451 127 I N 1.804 122.487 120.570 0.188 0.000 2.436 127 I HA 0.608 4.778 4.170 0.000 0.000 0.289 127 I C 0.432 176.608 176.117 0.098 0.000 1.010 127 I CA -1.095 60.260 61.300 0.090 0.000 1.098 127 I CB 2.320 40.297 38.000 -0.038 0.000 1.266 127 I HN 0.817 nan 8.210 nan 0.000 0.434 128 A N 4.121 126.973 122.820 0.054 0.000 2.293 128 A HA 0.900 5.220 4.320 0.000 0.000 0.302 128 A C -0.139 177.468 177.584 0.038 0.000 1.119 128 A CA -0.261 51.805 52.037 0.048 0.000 0.823 128 A CB 1.521 20.540 19.000 0.031 0.000 1.097 128 A HN 0.705 nan 8.150 nan 0.000 0.491 129 T N -0.635 113.943 114.554 0.040 0.000 2.717 129 T HA 0.350 4.700 4.350 0.000 0.000 0.315 129 T C 0.130 174.837 174.700 0.010 0.000 1.746 129 T CA 0.195 62.323 62.100 0.047 0.000 1.001 129 T CB 0.655 69.565 68.868 0.070 0.000 1.673 129 T HN 0.561 nan 8.240 nan 0.000 0.498 130 S N 0.685 116.371 115.700 -0.022 0.000 2.539 130 S HA 0.272 4.742 4.470 0.000 0.000 0.221 130 S C -0.371 173.969 174.600 -0.433 0.000 0.987 130 S CA -0.092 57.962 58.200 -0.243 0.000 0.929 130 S CB 0.016 62.974 63.200 -0.403 0.000 0.832 130 S HN 0.600 nan 8.310 nan 0.000 0.492 131 Y N 1.929 122.236 120.300 0.012 0.000 2.525 131 Y HA 0.289 4.839 4.550 0.000 0.000 0.365 131 Y C -1.816 174.106 175.900 0.037 0.000 0.929 131 Y CA -2.120 55.989 58.100 0.016 0.000 1.196 131 Y CB 0.633 39.075 38.460 -0.029 0.000 1.232 131 Y HN 0.130 nan 8.280 nan 0.000 0.613 132 P HA -0.234 nan 4.420 nan 0.000 0.216 132 P C 0.701 178.024 177.300 0.039 0.000 1.150 132 P CA 1.923 65.060 63.100 0.062 0.000 0.843 132 P CB 0.383 32.056 31.700 -0.045 0.000 0.787 133 H N -1.022 118.108 119.070 0.099 0.000 2.436 133 H HA 0.096 4.652 4.556 -0.000 0.000 0.294 133 H C 2.194 177.566 175.328 0.074 0.000 1.048 133 H CA 0.790 56.888 56.048 0.085 0.000 1.353 133 H CB -0.799 28.996 29.762 0.055 0.000 1.414 133 H HN 0.049 nan 8.280 nan 0.000 0.536 134 L N -0.416 120.902 121.223 0.158 0.000 2.072 134 L HA -0.108 4.232 4.340 0.000 0.000 0.205 134 L C 2.151 179.060 176.870 0.066 0.000 1.079 134 L CA 0.464 55.316 54.840 0.021 0.000 0.752 134 L CB -0.230 41.713 42.059 -0.194 0.000 0.906 134 L HN 0.250 nan 8.230 nan 0.000 0.436 135 L N 0.516 121.787 121.223 0.080 0.000 2.046 135 L HA -0.231 4.109 4.340 0.000 0.000 0.208 135 L C 2.534 179.492 176.870 0.148 0.000 1.077 135 L CA 1.867 56.740 54.840 0.055 0.000 0.747 135 L CB -0.647 41.396 42.059 -0.027 0.000 0.896 135 L HN 0.160 nan 8.230 nan 0.000 0.432 136 K N -0.520 120.023 120.400 0.239 0.000 2.097 136 K HA -0.235 4.085 4.320 0.000 0.000 0.205 136 K C 2.428 179.161 176.600 0.223 0.000 1.050 136 K CA 1.385 57.870 56.287 0.331 0.000 0.938 136 K CB -0.222 32.415 32.500 0.228 0.000 0.718 136 K HN 0.378 nan 8.250 nan 0.000 0.442 137 R N -0.328 120.280 120.500 0.181 0.000 2.073 137 R HA -0.216 4.124 4.340 0.000 0.000 0.234 137 R C 2.278 178.673 176.300 0.159 0.000 1.134 137 R CA 1.761 57.952 56.100 0.151 0.000 0.952 137 R CB -0.629 29.753 30.300 0.136 0.000 0.850 137 R HN 0.314 nan 8.270 nan 0.000 0.433 138 Y N 1.438 121.779 120.300 0.069 0.000 2.053 138 Y HA -0.251 4.299 4.550 -0.000 0.000 0.277 138 Y C 2.036 177.971 175.900 0.059 0.000 1.159 138 Y CA 2.185 60.322 58.100 0.061 0.000 1.125 138 Y CB -0.427 38.060 38.460 0.045 0.000 0.969 138 Y HN 0.052 nan 8.280 nan 0.000 0.492 139 L N -0.260 121.033 121.223 0.116 0.000 2.083 139 L HA -0.209 4.131 4.340 0.000 0.000 0.209 139 L C 2.053 178.937 176.870 0.023 0.000 1.083 139 L CA 1.387 56.244 54.840 0.028 0.000 0.752 139 L CB -0.677 41.458 42.059 0.126 0.000 0.899 139 L HN 0.213 nan 8.230 nan 0.000 0.433 140 D N 0.074 120.523 120.400 0.081 0.000 2.104 140 D HA -0.211 4.429 4.640 0.000 0.000 0.194 140 D C 2.330 178.630 176.300 0.000 0.000 0.994 140 D CA 1.183 55.218 54.000 0.058 0.000 0.830 140 D CB -0.132 40.710 40.800 0.070 0.000 0.959 140 D HN 0.325 nan 8.370 nan 0.000 0.452 141 Q N -0.092 119.689 119.800 -0.033 0.000 2.135 141 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 141 Q C 1.671 177.611 176.000 -0.099 0.000 0.981 141 Q CA 1.068 56.834 55.803 -0.061 0.000 0.856 141 Q CB 0.016 28.708 28.738 -0.077 0.000 0.902 141 Q HN 0.182 nan 8.270 nan 0.000 0.425 142 K N -1.155 119.151 120.400 -0.157 0.000 2.487 142 K HA 0.039 4.359 4.320 0.000 0.000 0.192 142 K C 0.799 177.361 176.600 -0.064 0.000 1.027 142 K CA 0.462 56.662 56.287 -0.145 0.000 1.054 142 K CB 0.443 32.797 32.500 -0.244 0.000 0.824 142 K HN 0.371 nan 8.250 nan 0.000 0.510 143 G N 1.391 110.173 108.800 -0.030 0.000 2.179 143 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 143 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 143 G C 0.132 175.043 174.900 0.018 0.000 0.977 143 G CA 0.011 45.108 45.100 -0.005 0.000 0.641 143 G HN 0.234 nan 8.290 nan 0.000 0.533 144 I N 2.261 122.853 120.570 0.036 0.000 2.365 144 I HA 0.480 4.650 4.170 0.000 0.000 0.291 144 I C 0.972 177.180 176.117 0.152 0.000 1.004 144 I CA -0.004 61.343 61.300 0.078 0.000 1.311 144 I CB 1.592 39.638 38.000 0.078 0.000 1.401 144 I HN 0.322 nan 8.210 nan 0.000 0.491 145 S N 6.318 122.103 115.700 0.143 0.000 2.681 145 S HA 0.878 5.348 4.470 0.000 0.000 0.299 145 S C -0.611 174.144 174.600 0.258 0.000 1.113 145 S CA -0.573 57.722 58.200 0.157 0.000 1.013 145 S CB 1.872 65.097 63.200 0.042 0.000 1.076 145 S HN 0.565 nan 8.310 nan 0.000 0.534 146 F N -2.841 117.123 119.950 0.023 0.000 2.773 146 F HA 0.834 5.361 4.527 0.000 0.000 0.314 146 F C -0.905 174.906 175.800 0.018 0.000 1.160 146 F CA -1.156 56.861 58.000 0.029 0.000 0.920 146 F CB 0.555 39.582 39.000 0.046 0.000 1.323 146 F HN 0.812 nan 8.300 nan 0.000 0.457 147 K N 1.287 121.725 120.400 0.064 0.000 2.235 147 K HA 0.736 5.056 4.320 0.000 0.000 0.266 147 K C -0.646 176.013 176.600 0.097 0.000 0.980 147 K CA -0.667 55.586 56.287 -0.055 0.000 0.849 147 K CB 1.213 33.718 32.500 0.009 0.000 1.098 147 K HN 0.876 nan 8.250 nan 0.000 0.445 148 S N -0.009 115.672 115.700 -0.031 0.000 2.601 148 S HA 0.546 5.016 4.470 0.000 0.000 0.271 148 S C -0.590 174.062 174.600 0.086 0.000 1.305 148 S CA -0.444 57.845 58.200 0.149 0.000 1.022 148 S CB 0.578 63.819 63.200 0.068 0.000 0.940 148 S HN 0.951 nan 8.310 nan 0.000 0.525 149 C N 5.835 125.194 119.300 0.099 0.000 2.522 149 C HA 0.595 5.055 4.460 0.000 0.000 0.344 149 C C -1.031 173.984 174.990 0.041 0.000 1.104 149 C CA -0.861 58.189 59.018 0.054 0.000 1.317 149 C CB -0.342 27.430 27.740 0.054 0.000 1.896 149 C HN 0.801 nan 8.230 nan 0.000 0.443 150 L N 7.130 128.365 121.223 0.020 0.000 2.265 150 L HA 0.787 5.127 4.340 0.000 0.000 0.288 150 L C -0.882 175.985 176.870 -0.004 0.000 1.058 150 L CA 0.224 55.067 54.840 0.005 0.000 0.809 150 L CB 0.756 42.812 42.059 -0.005 0.000 1.179 150 L HN 0.715 nan 8.230 nan 0.000 0.429 151 L N 4.902 126.117 121.223 -0.013 0.000 2.434 151 L HA 0.512 4.852 4.340 0.000 0.000 0.260 151 L C 0.491 177.336 176.870 -0.041 0.000 0.983 151 L CA -0.585 54.243 54.840 -0.019 0.000 0.820 151 L CB 2.183 44.237 42.059 -0.008 0.000 1.361 151 L HN 0.501 nan 8.230 nan 0.000 0.410 152 N N 1.037 119.712 118.700 -0.042 0.000 2.280 152 N HA 0.226 4.966 4.740 0.000 0.000 0.192 152 N C 0.194 175.677 175.510 -0.045 0.000 1.109 152 N CA 0.199 53.212 53.050 -0.062 0.000 0.855 152 N CB 1.736 40.189 38.487 -0.057 0.000 0.974 152 N HN 0.799 nan 8.380 nan 0.000 0.482 153 G N -1.159 107.627 108.800 -0.024 0.000 2.495 153 G HA2 0.242 4.202 3.960 0.000 0.000 0.294 153 G HA3 0.242 4.202 3.960 0.000 0.000 0.294 153 G C -0.629 174.270 174.900 -0.002 0.000 1.397 153 G CA -0.516 44.579 45.100 -0.008 0.000 0.790 153 G HN -0.103 nan 8.290 nan 0.000 0.486 154 S N -1.440 114.263 115.700 0.004 0.000 3.462 154 S HA -0.218 4.252 4.470 0.000 0.000 0.370 154 S C 1.772 176.375 174.600 0.005 0.000 1.028 154 S CA 0.718 58.920 58.200 0.004 0.000 1.119 154 S CB -1.331 61.870 63.200 0.002 0.000 0.906 154 S HN 1.293 nan 8.310 nan 0.000 0.471 155 V N 0.183 120.103 119.914 0.008 0.000 2.594 155 V HA -0.203 3.917 4.120 0.000 0.000 0.253 155 V C 2.179 178.277 176.094 0.006 0.000 1.069 155 V CA 2.225 64.531 62.300 0.009 0.000 1.082 155 V CB -0.452 31.382 31.823 0.018 0.000 0.680 155 V HN 0.550 nan 8.190 nan 0.000 0.469 156 E N 0.447 120.650 120.200 0.004 0.000 2.333 156 E HA -0.137 4.213 4.350 0.000 0.000 0.198 156 E C 2.029 178.629 176.600 0.000 0.000 1.007 156 E CA 1.138 57.537 56.400 -0.001 0.000 0.845 156 E CB -0.486 29.212 29.700 -0.003 0.000 0.766 156 E HN 0.674 nan 8.360 nan 0.000 0.507 157 V N -1.369 118.546 119.914 0.003 0.000 2.626 157 V HA -0.164 3.956 4.120 0.000 0.000 0.252 157 V C 2.260 178.357 176.094 0.006 0.000 1.067 157 V CA 1.193 63.495 62.300 0.004 0.000 1.081 157 V CB -1.165 30.661 31.823 0.004 0.000 0.686 157 V HN 0.241 nan 8.190 nan 0.000 0.468 158 A N 1.672 124.497 122.820 0.007 0.000 1.881 158 A HA -0.211 4.109 4.320 0.000 0.000 0.219 158 A C 0.776 178.367 177.584 0.013 0.000 1.215 158 A CA 2.823 54.867 52.037 0.011 0.000 0.648 158 A CB -2.166 16.843 19.000 0.015 0.000 0.832 158 A HN 0.605 nan 8.150 nan 0.000 0.455 159 P HA -0.122 nan 4.420 nan 0.000 0.213 159 P C 1.472 178.779 177.300 0.012 0.000 1.170 159 P CA 1.282 64.389 63.100 0.013 0.000 0.893 159 P CB -0.158 31.547 31.700 0.008 0.000 0.784 160 R N -0.783 119.722 120.500 0.008 0.000 2.369 160 R HA 0.087 4.427 4.340 0.000 0.000 0.200 160 R C 1.111 177.416 176.300 0.008 0.000 1.046 160 R CA 0.661 56.765 56.100 0.008 0.000 1.057 160 R CB -0.447 29.856 30.300 0.005 0.000 0.888 160 R HN 0.138 nan 8.270 nan 0.000 0.474 161 A N -1.313 121.512 122.820 0.009 0.000 2.508 161 A HA 0.309 4.629 4.320 0.000 0.000 0.250 161 A C 1.041 178.632 177.584 0.011 0.000 1.208 161 A CA 0.366 52.409 52.037 0.009 0.000 0.960 161 A CB 0.650 19.655 19.000 0.008 0.000 1.099 161 A HN 0.295 nan 8.150 nan 0.000 0.542 162 G N -0.335 108.473 108.800 0.013 0.000 2.153 162 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 162 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 162 G C 0.759 175.669 174.900 0.017 0.000 0.994 162 G CA 0.671 45.780 45.100 0.015 0.000 0.698 162 G HN 0.471 nan 8.290 nan 0.000 0.521 163 L N -0.947 120.287 121.223 0.018 0.000 2.354 163 L HA 0.573 4.913 4.340 0.000 0.000 0.212 163 L C 1.420 178.307 176.870 0.028 0.000 1.091 163 L CA 1.177 56.029 54.840 0.020 0.000 0.828 163 L CB -0.058 42.011 42.059 0.017 0.000 0.973 163 L HN 0.674 nan 8.230 nan 0.000 0.461 164 A N -1.291 121.547 122.820 0.030 0.000 2.610 164 A HA 0.325 4.645 4.320 0.000 0.000 0.291 164 A C -0.596 177.011 177.584 0.039 0.000 1.086 164 A CA -0.576 51.485 52.037 0.040 0.000 0.677 164 A CB 0.811 19.838 19.000 0.046 0.000 1.278 164 A HN -0.022 nan 8.150 nan 0.000 0.414 165 D N 0.182 120.612 120.400 0.051 0.000 2.277 165 D HA 0.355 4.995 4.640 0.000 0.000 0.208 165 D C 0.805 177.133 176.300 0.047 0.000 0.962 165 D CA 1.974 56.005 54.000 0.053 0.000 0.865 165 D CB 0.438 41.279 40.800 0.068 0.000 0.939 165 D HN 0.979 nan 8.370 nan 0.000 0.510 166 A N -0.176 122.666 122.820 0.037 0.000 2.515 166 A HA 0.540 4.860 4.320 0.000 0.000 0.292 166 A C -1.690 175.893 177.584 -0.001 0.000 1.065 166 A CA -0.793 51.252 52.037 0.013 0.000 0.641 166 A CB 0.734 19.745 19.000 0.019 0.000 1.306 166 A HN 0.040 nan 8.150 nan 0.000 0.441 167 I N -2.654 117.899 120.570 -0.028 0.000 3.074 167 I HA 0.882 5.052 4.170 0.000 0.000 0.310 167 I C -0.631 175.453 176.117 -0.055 0.000 1.153 167 I CA -1.114 60.170 61.300 -0.027 0.000 0.993 167 I CB 1.618 39.609 38.000 -0.014 0.000 1.237 167 I HN 1.019 nan 8.210 nan 0.000 0.443 168 C N 3.055 122.333 119.300 -0.037 0.000 2.381 168 C HA 0.853 5.313 4.460 0.000 0.000 0.328 168 C C -1.201 173.792 174.990 0.006 0.000 1.190 168 C CA 0.199 59.188 59.018 -0.050 0.000 1.369 168 C CB -0.440 27.263 27.740 -0.062 0.000 2.029 168 C HN 0.920 nan 8.230 nan 0.000 0.448 169 D N 2.806 123.200 120.400 -0.010 0.000 2.615 169 D HA 0.448 5.088 4.640 0.000 0.000 0.267 169 D C -1.121 175.179 176.300 0.001 0.000 1.236 169 D CA -0.430 53.592 54.000 0.035 0.000 0.839 169 D CB 1.430 42.249 40.800 0.032 0.000 1.380 169 D HN 0.578 nan 8.370 nan 0.000 0.433 170 L N 1.087 122.329 121.223 0.032 0.000 2.410 170 L HA 0.435 4.775 4.340 0.000 0.000 0.273 170 L C -0.201 176.667 176.870 -0.004 0.000 1.152 170 L CA -0.349 54.490 54.840 -0.001 0.000 0.855 170 L CB 0.828 42.904 42.059 0.028 0.000 1.129 170 L HN 0.107 nan 8.230 nan 0.000 0.463 171 V N 2.291 122.193 119.914 -0.021 0.000 2.823 171 V HA 0.542 4.662 4.120 0.000 0.000 0.312 171 V C 0.169 176.253 176.094 -0.016 0.000 1.072 171 V CA 0.000 62.287 62.300 -0.022 0.000 0.937 171 V CB 1.971 33.770 31.823 -0.040 0.000 1.013 171 V HN 1.013 nan 8.190 nan 0.000 0.430 172 S N 1.217 116.911 115.700 -0.010 0.000 4.640 172 S HA -0.001 4.469 4.470 0.000 0.000 0.157 172 S C 1.749 176.346 174.600 -0.004 0.000 0.963 172 S CA 0.664 58.861 58.200 -0.005 0.000 1.235 172 S CB 0.250 63.453 63.200 0.004 0.000 1.848 172 S HN 0.841 nan 8.310 nan 0.000 0.751 173 T N -0.630 113.923 114.554 -0.001 0.000 2.867 173 T HA 0.357 4.707 4.350 0.000 0.000 0.268 173 T C 1.786 176.482 174.700 -0.007 0.000 1.057 173 T CA 1.812 63.912 62.100 -0.001 0.000 1.136 173 T CB -0.949 67.920 68.868 0.002 0.000 0.874 173 T HN 1.884 nan 8.240 nan 0.000 0.466 174 G N 0.405 109.199 108.800 -0.010 0.000 2.159 174 G HA2 -0.070 3.890 3.960 0.000 0.000 0.227 174 G HA3 -0.070 3.890 3.960 0.000 0.000 0.227 174 G C 1.071 175.963 174.900 -0.014 0.000 0.986 174 G CA 0.478 45.568 45.100 -0.017 0.000 0.651 174 G HN 0.984 nan 8.290 nan 0.000 0.523 175 A N 0.230 123.045 122.820 -0.008 0.000 1.841 175 A HA 0.058 4.378 4.320 0.000 0.000 0.216 175 A C 2.542 180.122 177.584 -0.007 0.000 1.199 175 A CA 3.120 55.153 52.037 -0.006 0.000 0.621 175 A CB -1.263 17.736 19.000 -0.002 0.000 0.835 175 A HN 0.997 nan 8.150 nan 0.000 0.445 176 T N 0.839 115.390 114.554 -0.006 0.000 2.653 176 T HA -0.207 4.143 4.350 0.000 0.000 0.268 176 T C 1.828 176.522 174.700 -0.010 0.000 1.035 176 T CA 1.778 63.874 62.100 -0.005 0.000 1.154 176 T CB -0.626 68.240 68.868 -0.002 0.000 0.862 176 T HN 0.360 nan 8.240 nan 0.000 0.441 177 L N 1.113 122.327 121.223 -0.016 0.000 2.012 177 L HA -0.141 4.199 4.340 0.000 0.000 0.210 177 L C 3.385 180.244 176.870 -0.020 0.000 1.073 177 L CA 2.068 56.894 54.840 -0.023 0.000 0.748 177 L CB -1.150 40.888 42.059 -0.036 0.000 0.891 177 L HN 0.424 nan 8.230 nan 0.000 0.431 178 E N 0.492 120.681 120.200 -0.017 0.000 2.051 178 E HA -0.173 4.177 4.350 0.000 0.000 0.192 178 E C 2.240 178.835 176.600 -0.009 0.000 0.991 178 E CA 1.454 57.846 56.400 -0.013 0.000 0.799 178 E CB -0.912 28.781 29.700 -0.011 0.000 0.748 178 E HN 0.574 nan 8.360 nan 0.000 0.449 179 A N 0.480 123.295 122.820 -0.007 0.000 2.172 179 A HA -0.063 4.257 4.320 0.000 0.000 0.216 179 A C 1.684 179.266 177.584 -0.004 0.000 1.154 179 A CA 1.171 53.205 52.037 -0.004 0.000 0.701 179 A CB -0.054 18.945 19.000 -0.003 0.000 0.789 179 A HN 0.416 nan 8.150 nan 0.000 0.465 180 N N -0.887 117.809 118.700 -0.006 0.000 2.282 180 N HA 0.215 4.955 4.740 0.000 0.000 0.240 180 N C 0.827 176.333 175.510 -0.007 0.000 1.182 180 N CA 0.695 53.741 53.050 -0.005 0.000 0.874 180 N CB 0.757 39.241 38.487 -0.005 0.000 1.126 180 N HN 0.510 nan 8.380 nan 0.000 0.516 181 G N 1.057 109.852 108.800 -0.007 0.000 2.153 181 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 181 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 181 G C -0.071 174.822 174.900 -0.012 0.000 0.994 181 G CA 0.392 45.488 45.100 -0.006 0.000 0.698 181 G HN 0.279 nan 8.290 nan 0.000 0.521 182 L N -1.015 120.196 121.223 -0.020 0.000 2.303 182 L HA 0.898 5.238 4.340 0.000 0.000 0.266 182 L C 0.533 177.375 176.870 -0.047 0.000 1.011 182 L CA -1.457 53.362 54.840 -0.034 0.000 0.818 182 L CB 1.988 44.023 42.059 -0.040 0.000 1.326 182 L HN 0.384 nan 8.230 nan 0.000 0.435 183 R N -0.099 120.359 120.500 -0.071 0.000 2.673 183 R HA 0.501 4.841 4.340 0.000 0.000 0.281 183 R C -0.836 175.377 176.300 -0.145 0.000 0.991 183 R CA -0.830 55.217 56.100 -0.088 0.000 0.896 183 R CB 1.886 32.142 30.300 -0.073 0.000 1.201 183 R HN 0.559 nan 8.270 nan 0.000 0.457 184 E N 0.980 121.097 120.200 -0.138 0.000 2.461 184 E HA 0.003 4.353 4.350 0.000 0.000 0.263 184 E C -0.456 175.976 176.600 -0.279 0.000 1.143 184 E CA 0.409 56.700 56.400 -0.181 0.000 0.994 184 E CB 0.994 30.618 29.700 -0.127 0.000 0.973 184 E HN 0.436 nan 8.360 nan 0.000 0.457 185 V N 1.177 120.862 119.914 -0.381 0.000 3.103 185 V HA 0.151 4.271 4.120 0.000 0.000 0.250 185 V C -1.152 174.660 176.094 -0.469 0.000 1.749 185 V CA 0.462 62.386 62.300 -0.626 0.000 1.013 185 V CB 0.569 31.626 31.823 -1.278 0.000 0.930 185 V HN 0.783 nan 8.190 nan 0.000 0.384 186 E N -0.098 119.909 120.200 -0.321 0.000 2.406 186 E HA 0.371 4.721 4.350 0.000 0.000 0.297 186 E C -1.637 174.873 176.600 -0.149 0.000 0.917 186 E CA -0.270 56.054 56.400 -0.127 0.000 0.795 186 E CB 2.316 32.041 29.700 0.040 0.000 1.285 186 E HN 0.008 nan 8.360 nan 0.000 0.400 187 V N 6.642 126.492 119.914 -0.106 0.000 2.439 187 V HA 0.095 4.215 4.120 0.000 0.000 0.271 187 V C 1.212 177.200 176.094 -0.177 0.000 1.040 187 V CA 0.389 62.615 62.300 -0.123 0.000 1.002 187 V CB 0.463 32.240 31.823 -0.076 0.000 1.000 187 V HN 0.646 nan 8.190 nan 0.000 0.477 188 I N 2.686 123.086 120.570 -0.283 0.000 3.941 188 I HA 0.413 4.583 4.170 0.000 0.000 0.321 188 I C 0.148 176.203 176.117 -0.103 0.000 1.284 188 I CA 0.300 61.311 61.300 -0.482 0.000 1.226 188 I CB 0.211 37.550 38.000 -1.103 0.000 1.045 188 I HN 0.487 nan 8.210 nan 0.000 0.420 189 Y N 1.328 121.516 120.300 -0.187 0.000 2.424 189 Y HA 0.561 5.111 4.550 0.000 0.000 0.323 189 Y C -1.214 174.624 175.900 -0.104 0.000 1.174 189 Y CA -1.065 56.967 58.100 -0.114 0.000 1.060 189 Y CB 1.353 39.739 38.460 -0.122 0.000 1.314 189 Y HN -0.074 nan 8.280 nan 0.000 0.439 190 R N 3.569 123.789 120.500 -0.467 0.000 2.494 190 R HA 0.668 5.008 4.340 0.000 0.000 0.305 190 R C -1.122 174.934 176.300 -0.406 0.000 0.959 190 R CA -0.906 55.020 56.100 -0.291 0.000 0.864 190 R CB 2.161 32.336 30.300 -0.209 0.000 1.159 190 R HN 0.627 nan 8.270 nan 0.000 0.446 191 S N 2.006 117.606 115.700 -0.166 0.000 2.599 191 S HA 0.613 5.083 4.470 0.000 0.000 0.294 191 S C -1.078 173.486 174.600 -0.059 0.000 1.094 191 S CA -0.776 57.370 58.200 -0.091 0.000 0.931 191 S CB 1.244 64.505 63.200 0.103 0.000 1.093 191 S HN 0.408 nan 8.310 nan 0.000 0.488 192 K N 1.063 121.428 120.400 -0.058 0.000 2.480 192 K HA 0.628 4.948 4.320 0.000 0.000 0.258 192 K C -0.597 175.946 176.600 -0.095 0.000 0.990 192 K CA -0.872 55.369 56.287 -0.077 0.000 0.857 192 K CB 1.800 34.234 32.500 -0.110 0.000 1.384 192 K HN 0.765 nan 8.250 nan 0.000 0.446 193 A N 0.757 123.473 122.820 -0.174 0.000 2.483 193 A HA 0.347 4.667 4.320 0.000 0.000 0.238 193 A C 0.391 177.835 177.584 -0.233 0.000 1.070 193 A CA -0.153 51.758 52.037 -0.209 0.000 0.770 193 A CB -0.428 18.331 19.000 -0.401 0.000 1.008 193 A HN 0.881 nan 8.150 nan 0.000 0.497 194 C N 0.679 119.899 119.300 -0.133 0.000 3.154 194 C HA 0.826 5.286 4.460 0.000 0.000 0.312 194 C C -0.729 174.227 174.990 -0.057 0.000 1.349 194 C CA -1.048 57.911 59.018 -0.098 0.000 1.518 194 C CB 0.557 28.276 27.740 -0.034 0.000 1.934 194 C HN 1.021 nan 8.230 nan 0.000 0.462 195 L N 2.757 123.965 121.223 -0.025 0.000 2.280 195 L HA 0.789 5.129 4.340 0.000 0.000 0.287 195 L C -0.212 176.683 176.870 0.042 0.000 1.023 195 L CA -0.531 54.314 54.840 0.008 0.000 0.819 195 L CB 0.818 42.884 42.059 0.012 0.000 1.212 195 L HN 0.831 nan 8.230 nan 0.000 0.420 196 I N 1.215 121.809 120.570 0.039 0.000 2.603 196 I HA 0.608 4.778 4.170 0.000 0.000 0.300 196 I C -0.744 175.436 176.117 0.104 0.000 1.017 196 I CA -0.773 60.577 61.300 0.084 0.000 1.098 196 I CB 1.898 39.900 38.000 0.005 0.000 1.279 196 I HN 0.631 nan 8.210 nan 0.000 0.437 197 Q N 3.980 123.896 119.800 0.192 0.000 2.266 197 Q HA 0.451 4.791 4.340 0.000 0.000 0.261 197 Q C -0.617 175.510 176.000 0.212 0.000 0.985 197 Q CA -1.026 54.904 55.803 0.213 0.000 0.873 197 Q CB 2.013 30.921 28.738 0.284 0.000 1.306 197 Q HN 0.777 nan 8.270 nan 0.000 0.447 198 R N 0.921 121.513 120.500 0.153 0.000 2.774 198 R HA 0.158 4.498 4.340 0.000 0.000 0.269 198 R C -0.410 175.960 176.300 0.117 0.000 1.068 198 R CA -0.560 55.600 56.100 0.100 0.000 1.180 198 R CB 0.221 30.565 30.300 0.072 0.000 1.077 198 R HN 0.436 nan 8.270 nan 0.000 0.513 199 D N -0.632 119.767 120.400 -0.001 0.000 2.339 199 D HA 0.469 5.109 4.640 0.000 0.000 0.245 199 D C 0.421 176.770 176.300 0.081 0.000 1.115 199 D CA 1.331 55.291 54.000 -0.066 0.000 0.917 199 D CB 1.084 41.805 40.800 -0.132 0.000 1.192 199 D HN 0.785 nan 8.370 nan 0.000 0.428 200 G N 1.872 110.761 108.800 0.148 0.000 2.409 200 G HA2 0.013 3.973 3.960 0.000 0.000 0.421 200 G HA3 0.013 3.973 3.960 0.000 0.000 0.421 200 G C -1.027 173.966 174.900 0.154 0.000 1.259 200 G CA -0.236 44.940 45.100 0.126 0.000 1.011 200 G HN 0.787 nan 8.290 nan 0.000 0.497 201 E N -0.591 119.665 120.200 0.094 0.000 2.216 201 E HA 0.690 5.040 4.350 0.000 0.000 0.279 201 E C -0.114 176.521 176.600 0.058 0.000 0.997 201 E CA -0.905 55.537 56.400 0.070 0.000 0.817 201 E CB 1.345 31.072 29.700 0.045 0.000 1.096 201 E HN 0.395 nan 8.360 nan 0.000 0.393 202 M N 2.804 122.430 119.600 0.042 0.000 2.268 202 M HA 0.216 4.696 4.480 0.000 0.000 0.344 202 M C 0.030 176.340 176.300 0.017 0.000 1.106 202 M CA -0.571 54.748 55.300 0.032 0.000 1.010 202 M CB 1.564 34.181 32.600 0.029 0.000 1.649 202 M HN 0.812 nan 8.290 nan 0.000 0.443 203 E N 1.927 122.138 120.200 0.017 0.000 2.461 203 E HA -0.051 4.299 4.350 0.000 0.000 0.263 203 E C 1.023 177.626 176.600 0.006 0.000 1.143 203 E CA 0.947 57.354 56.400 0.011 0.000 0.994 203 E CB 0.903 30.611 29.700 0.012 0.000 0.973 203 E HN 0.800 nan 8.360 nan 0.000 0.457 204 E N 1.670 121.872 120.200 0.004 0.000 2.005 204 E HA -0.250 4.100 4.350 0.000 0.000 0.198 204 E C 1.925 178.526 176.600 0.001 0.000 1.010 204 E CA 2.212 58.612 56.400 0.000 0.000 0.825 204 E CB -1.308 28.392 29.700 0.000 0.000 0.769 204 E HN 0.690 nan 8.360 nan 0.000 0.456 205 S N 1.960 117.661 115.700 0.003 0.000 2.377 205 S HA -0.348 4.122 4.470 0.000 0.000 0.224 205 S C 2.259 176.862 174.600 0.005 0.000 1.042 205 S CA 2.504 60.706 58.200 0.003 0.000 1.086 205 S CB -0.583 62.620 63.200 0.004 0.000 0.995 205 S HN 0.717 nan 8.310 nan 0.000 0.428 206 K N 0.906 121.311 120.400 0.007 0.000 2.152 206 K HA -0.130 4.190 4.320 0.000 0.000 0.206 206 K C 2.437 179.042 176.600 0.009 0.000 1.048 206 K CA 1.474 57.767 56.287 0.010 0.000 0.933 206 K CB -0.380 32.129 32.500 0.014 0.000 0.721 206 K HN 0.488 nan 8.250 nan 0.000 0.447 207 Q N 1.692 121.495 119.800 0.005 0.000 2.167 207 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 207 Q C 2.064 178.062 176.000 -0.004 0.000 0.970 207 Q CA 1.473 57.276 55.803 -0.001 0.000 0.855 207 Q CB -0.008 28.726 28.738 -0.008 0.000 0.911 207 Q HN 0.440 nan 8.270 nan 0.000 0.438 208 Q N -0.684 119.115 119.800 -0.002 0.000 2.084 208 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 208 Q C 1.873 177.873 176.000 -0.000 0.000 0.978 208 Q CA 1.351 57.152 55.803 -0.003 0.000 0.844 208 Q CB -0.120 28.617 28.738 -0.002 0.000 0.898 208 Q HN 0.372 nan 8.270 nan 0.000 0.426 209 L N 0.701 121.925 121.223 0.003 0.000 2.056 209 L HA -0.132 4.208 4.340 0.000 0.000 0.207 209 L C 1.988 178.862 176.870 0.007 0.000 1.078 209 L CA 1.442 56.285 54.840 0.005 0.000 0.749 209 L CB -0.435 41.629 42.059 0.008 0.000 0.901 209 L HN 0.192 nan 8.230 nan 0.000 0.433 210 I N -0.437 120.137 120.570 0.008 0.000 2.163 210 I HA -0.325 3.845 4.170 0.000 0.000 0.243 210 I C 2.041 178.161 176.117 0.005 0.000 1.085 210 I CA 1.497 62.804 61.300 0.010 0.000 1.347 210 I CB -0.531 37.477 38.000 0.013 0.000 1.044 210 I HN 0.267 nan 8.210 nan 0.000 0.408 211 D N 0.771 121.170 120.400 -0.002 0.000 2.123 211 D HA -0.228 4.412 4.640 0.000 0.000 0.196 211 D C 2.061 178.360 176.300 -0.002 0.000 0.992 211 D CA 1.304 55.300 54.000 -0.007 0.000 0.833 211 D CB -0.179 40.613 40.800 -0.012 0.000 0.954 211 D HN 0.292 nan 8.370 nan 0.000 0.455 212 K N 0.085 120.485 120.400 0.001 0.000 2.002 212 K HA -0.137 4.183 4.320 0.000 0.000 0.209 212 K C 2.032 178.636 176.600 0.006 0.000 1.048 212 K CA 0.692 56.981 56.287 0.003 0.000 0.930 212 K CB -0.288 32.214 32.500 0.003 0.000 0.714 212 K HN -0.021 nan 8.250 nan 0.000 0.438 213 L N 1.522 122.751 121.223 0.009 0.000 2.012 213 L HA -0.152 4.188 4.340 0.000 0.000 0.210 213 L C 2.154 179.033 176.870 0.015 0.000 1.073 213 L CA 1.447 56.296 54.840 0.014 0.000 0.748 213 L CB -0.914 41.155 42.059 0.017 0.000 0.891 213 L HN 0.359 nan 8.230 nan 0.000 0.431 214 L N -0.869 120.361 121.223 0.012 0.000 2.013 214 L HA -0.274 4.066 4.340 0.000 0.000 0.212 214 L C 2.373 179.249 176.870 0.010 0.000 1.073 214 L CA 2.610 57.457 54.840 0.012 0.000 0.753 214 L CB -1.045 41.018 42.059 0.007 0.000 0.890 214 L HN 0.371 nan 8.230 nan 0.000 0.432 215 T N -0.655 113.903 114.554 0.007 0.000 2.788 215 T HA -0.189 4.161 4.350 0.000 0.000 0.268 215 T C 1.895 176.600 174.700 0.010 0.000 1.044 215 T CA 1.693 63.797 62.100 0.007 0.000 1.139 215 T CB -0.277 68.594 68.868 0.004 0.000 0.867 215 T HN 0.402 nan 8.240 nan 0.000 0.454 216 R N 0.565 121.072 120.500 0.012 0.000 2.092 216 R HA 0.133 4.473 4.340 0.000 0.000 0.231 216 R C 2.412 178.724 176.300 0.019 0.000 1.119 216 R CA 0.951 57.060 56.100 0.014 0.000 0.970 216 R CB -0.519 29.789 30.300 0.014 0.000 0.864 216 R HN 0.370 nan 8.270 nan 0.000 0.440 217 I N 1.045 121.629 120.570 0.022 0.000 2.163 217 I HA -0.318 3.852 4.170 0.000 0.000 0.243 217 I C 2.697 178.829 176.117 0.024 0.000 1.085 217 I CA 1.404 62.722 61.300 0.030 0.000 1.347 217 I CB -0.331 37.686 38.000 0.030 0.000 1.044 217 I HN 0.165 nan 8.210 nan 0.000 0.408 218 Q N 1.524 121.334 119.800 0.016 0.000 2.112 218 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 218 Q C 2.038 178.047 176.000 0.015 0.000 0.987 218 Q CA 2.350 58.161 55.803 0.013 0.000 0.858 218 Q CB -0.770 27.973 28.738 0.009 0.000 0.905 218 Q HN 0.482 nan 8.270 nan 0.000 0.420 219 G N -0.676 108.133 108.800 0.015 0.000 2.403 219 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 219 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 219 G C 1.412 176.322 174.900 0.016 0.000 1.154 219 G CA 0.806 45.914 45.100 0.013 0.000 0.784 219 G HN 0.298 nan 8.290 nan 0.000 0.538 220 V N 1.246 121.172 119.914 0.022 0.000 2.358 220 V HA -0.099 4.021 4.120 0.000 0.000 0.246 220 V C 2.734 178.847 176.094 0.031 0.000 1.047 220 V CA 1.222 63.538 62.300 0.026 0.000 1.035 220 V CB -0.305 31.540 31.823 0.035 0.000 0.658 220 V HN 0.375 nan 8.190 nan 0.000 0.452 221 I N -0.597 119.993 120.570 0.033 0.000 2.286 221 I HA -0.240 3.930 4.170 0.000 0.000 0.245 221 I C 2.665 178.795 176.117 0.022 0.000 1.104 221 I CA 1.370 62.690 61.300 0.033 0.000 1.397 221 I CB -0.431 37.585 38.000 0.027 0.000 1.072 221 I HN 0.378 nan 8.210 nan 0.000 0.417 222 Q N 0.829 120.640 119.800 0.017 0.000 2.030 222 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 222 Q C 2.498 178.506 176.000 0.014 0.000 0.986 222 Q CA 2.038 57.850 55.803 0.015 0.000 0.843 222 Q CB -0.265 28.482 28.738 0.015 0.000 0.904 222 Q HN 0.558 nan 8.270 nan 0.000 0.420 223 A N 1.716 124.544 122.820 0.014 0.000 1.917 223 A HA -0.251 4.069 4.320 0.000 0.000 0.219 223 A C 1.958 179.546 177.584 0.007 0.000 1.182 223 A CA 1.858 53.901 52.037 0.010 0.000 0.633 223 A CB -0.578 18.426 19.000 0.007 0.000 0.819 223 A HN 0.382 nan 8.150 nan 0.000 0.448 224 R N -0.434 120.071 120.500 0.009 0.000 2.193 224 R HA 0.030 4.370 4.340 0.000 0.000 0.213 224 R C 1.567 177.864 176.300 -0.005 0.000 1.055 224 R CA 1.228 57.330 56.100 0.003 0.000 0.995 224 R CB -0.271 30.037 30.300 0.013 0.000 0.893 224 R HN 0.628 nan 8.270 nan 0.000 0.459 225 E N 1.222 121.422 120.200 -0.001 0.000 2.166 225 E HA 0.071 4.421 4.350 0.000 0.000 0.192 225 E C 0.122 176.714 176.600 -0.014 0.000 0.967 225 E CA 0.243 56.637 56.400 -0.010 0.000 0.840 225 E CB 0.362 30.063 29.700 0.002 0.000 0.795 225 E HN 0.139 nan 8.360 nan 0.000 0.470 226 S N 1.110 116.810 115.700 0.000 0.000 2.603 226 S HA 0.270 4.740 4.470 0.000 0.000 0.268 226 S C 0.140 174.748 174.600 0.013 0.000 1.317 226 S CA -0.297 57.908 58.200 0.009 0.000 1.012 226 S CB 0.971 64.185 63.200 0.023 0.000 0.926 226 S HN 0.015 nan 8.310 nan 0.000 0.539 227 K N 0.539 120.953 120.400 0.024 0.000 2.509 227 K HA 0.300 4.620 4.320 0.000 0.000 0.266 227 K C -1.688 174.976 176.600 0.106 0.000 0.987 227 K CA -0.672 55.643 56.287 0.048 0.000 0.868 227 K CB 1.693 34.193 32.500 0.001 0.000 1.421 227 K HN 0.659 nan 8.250 nan 0.000 0.444 228 Y N 1.959 122.252 120.300 -0.011 0.000 2.353 228 Y HA 0.430 4.980 4.550 -0.000 0.000 0.340 228 Y C -0.516 175.392 175.900 0.014 0.000 0.972 228 Y CA -0.674 57.432 58.100 0.009 0.000 1.157 228 Y CB 0.462 38.929 38.460 0.012 0.000 1.157 228 Y HN 0.391 nan 8.280 nan 0.000 0.495 229 I N 7.307 127.680 120.570 -0.328 0.000 2.441 229 I HA 0.429 4.599 4.170 0.000 0.000 0.295 229 I C -0.663 175.268 176.117 -0.309 0.000 0.994 229 I CA -0.872 60.288 61.300 -0.234 0.000 1.144 229 I CB 1.817 39.732 38.000 -0.142 0.000 1.314 229 I HN 0.519 nan 8.210 nan 0.000 0.445 230 M N 6.514 125.999 119.600 -0.191 0.000 2.093 230 M HA 0.453 4.933 4.480 0.000 0.000 0.297 230 M C -0.541 175.647 176.300 -0.187 0.000 0.938 230 M CA -0.228 54.950 55.300 -0.202 0.000 0.920 230 M CB 2.239 34.817 32.600 -0.037 0.000 1.517 230 M HN 0.624 nan 8.290 nan 0.000 0.427 231 M N 0.726 120.208 119.600 -0.196 0.000 2.318 231 M HA 0.456 4.936 4.480 0.000 0.000 0.214 231 M C -0.660 175.640 176.300 -0.001 0.000 0.644 231 M CA -0.403 54.821 55.300 -0.128 0.000 1.869 231 M CB 0.879 33.433 32.600 -0.076 0.000 1.117 231 M HN 0.459 nan 8.290 nan 0.000 0.906 232 H N -0.656 118.352 119.070 -0.103 0.000 3.240 232 H HA 0.376 4.932 4.556 0.000 0.000 0.329 232 H C -1.170 174.121 175.328 -0.061 0.000 1.024 232 H CA -1.209 54.792 56.048 -0.078 0.000 1.487 232 H CB 1.264 30.999 29.762 -0.046 0.000 1.909 232 H HN 0.653 nan 8.280 nan 0.000 0.465 233 A N 4.455 127.266 122.820 -0.016 0.000 3.157 233 A HA 0.213 4.533 4.320 0.000 0.000 0.290 233 A C -1.334 176.241 177.584 -0.016 0.000 1.945 233 A CA 0.305 52.324 52.037 -0.030 0.000 1.315 233 A CB -1.435 17.535 19.000 -0.052 0.000 0.895 233 A HN 0.672 nan 8.150 nan 0.000 0.588 234 P HA 0.132 nan 4.420 nan 0.000 0.277 234 P C 1.413 178.712 177.300 -0.003 0.000 1.617 234 P CA 0.978 64.082 63.100 0.006 0.000 0.829 234 P CB -1.520 30.188 31.700 0.013 0.000 1.774 235 T N -3.045 111.502 114.554 -0.011 0.000 2.187 235 T HA -0.438 3.912 4.350 0.000 0.000 0.159 235 T C 1.585 176.281 174.700 -0.007 0.000 1.709 235 T CA 3.639 65.733 62.100 -0.011 0.000 0.896 235 T CB -1.842 67.018 68.868 -0.013 0.000 0.777 235 T HN 0.586 nan 8.240 nan 0.000 0.451 236 E N 2.539 122.736 120.200 -0.005 0.000 1.964 236 E HA 0.017 4.367 4.350 0.000 0.000 0.209 236 E C 2.741 179.340 176.600 -0.002 0.000 0.988 236 E CA 3.354 59.752 56.400 -0.003 0.000 0.875 236 E CB -1.620 28.079 29.700 -0.001 0.000 0.813 236 E HN 1.409 nan 8.360 nan 0.000 0.533 237 R N 0.010 120.509 120.500 -0.000 0.000 2.438 237 R HA 0.062 4.402 4.340 0.000 0.000 0.227 237 R C 2.391 178.690 176.300 -0.001 0.000 1.153 237 R CA 1.706 57.806 56.100 0.000 0.000 1.059 237 R CB -1.836 28.465 30.300 0.002 0.000 0.831 237 R HN 0.674 nan 8.270 nan 0.000 0.487 238 L N 0.859 122.080 121.223 -0.003 0.000 2.151 238 L HA -0.328 4.012 4.340 0.000 0.000 0.219 238 L C 1.496 178.363 176.870 -0.006 0.000 1.083 238 L CA 2.677 57.513 54.840 -0.006 0.000 0.782 238 L CB -0.275 41.779 42.059 -0.008 0.000 0.891 238 L HN 0.549 nan 8.230 nan 0.000 0.439 239 D N -0.286 120.112 120.400 -0.004 0.000 2.095 239 D HA -0.238 4.402 4.640 0.000 0.000 0.192 239 D C 1.898 178.197 176.300 -0.003 0.000 0.990 239 D CA 1.987 55.985 54.000 -0.003 0.000 0.836 239 D CB -0.329 40.470 40.800 -0.002 0.000 0.979 239 D HN 0.560 nan 8.370 nan 0.000 0.447 240 E N 0.546 120.746 120.200 -0.001 0.000 2.284 240 E HA -0.159 4.191 4.350 0.000 0.000 0.200 240 E C 2.229 178.829 176.600 -0.000 0.000 1.008 240 E CA 0.419 56.819 56.400 0.000 0.000 0.829 240 E CB -0.003 29.698 29.700 0.002 0.000 0.744 240 E HN 0.096 nan 8.360 nan 0.000 0.491 241 V N 1.355 121.267 119.914 -0.003 0.000 2.223 241 V HA -0.293 3.827 4.120 0.000 0.000 0.244 241 V C 2.212 178.302 176.094 -0.007 0.000 1.045 241 V CA 2.077 64.374 62.300 -0.005 0.000 1.000 241 V CB -0.469 31.348 31.823 -0.011 0.000 0.635 241 V HN 0.255 nan 8.190 nan 0.000 0.445 242 I N 0.977 121.542 120.570 -0.009 0.000 2.290 242 I HA -0.321 3.849 4.170 0.000 0.000 0.253 242 I C 2.526 178.641 176.117 -0.004 0.000 1.112 242 I CA 1.743 63.038 61.300 -0.008 0.000 1.377 242 I CB -0.755 37.240 38.000 -0.007 0.000 1.060 242 I HN 0.301 nan 8.210 nan 0.000 0.428 243 A N 0.588 123.407 122.820 -0.002 0.000 2.015 243 A HA -0.055 4.265 4.320 0.000 0.000 0.219 243 A C 2.253 179.839 177.584 0.003 0.000 1.163 243 A CA 1.255 53.293 52.037 0.000 0.000 0.646 243 A CB -0.633 18.367 19.000 0.000 0.000 0.806 243 A HN 0.469 nan 8.150 nan 0.000 0.448 244 L N -1.074 120.151 121.223 0.004 0.000 2.558 244 L HA 0.186 4.526 4.340 0.000 0.000 0.225 244 L C -0.132 176.744 176.870 0.011 0.000 1.128 244 L CA 0.218 55.063 54.840 0.009 0.000 0.868 244 L CB -0.014 42.053 42.059 0.013 0.000 1.006 244 L HN 0.255 nan 8.230 nan 0.000 0.454 245 L N 1.014 122.238 121.223 0.003 0.000 2.495 245 L HA 0.324 4.664 4.340 0.000 0.000 0.248 245 L C -2.281 174.589 176.870 0.001 0.000 1.229 245 L CA -1.614 53.227 54.840 0.000 0.000 0.942 245 L CB 0.797 42.848 42.059 -0.014 0.000 1.242 245 L HN -0.205 nan 8.230 nan 0.000 0.484 246 P HA -0.001 nan 4.420 nan 0.000 0.254 246 P C 1.192 178.496 177.300 0.006 0.000 1.467 246 P CA 0.300 63.405 63.100 0.007 0.000 1.281 246 P CB 0.720 32.427 31.700 0.011 0.000 1.754 247 G N 2.902 111.703 108.800 0.002 0.000 2.394 247 G HA2 -0.022 3.938 3.960 0.000 0.000 0.215 247 G HA3 -0.022 3.938 3.960 0.000 0.000 0.215 247 G C 1.094 175.999 174.900 0.009 0.000 1.165 247 G CA 0.675 45.777 45.100 0.003 0.000 0.784 247 G HN 0.552 nan 8.290 nan 0.000 0.535 248 A N -2.021 120.804 122.820 0.008 0.000 3.396 248 A HA 0.022 4.342 4.320 0.000 0.000 0.267 248 A C 1.181 178.772 177.584 0.012 0.000 1.139 248 A CA 2.640 54.682 52.037 0.009 0.000 1.115 248 A CB -1.939 17.067 19.000 0.010 0.000 1.133 248 A HN 1.704 nan 8.150 nan 0.000 0.920 249 E N -1.578 118.630 120.200 0.014 0.000 3.254 249 E HA 0.530 4.880 4.350 0.000 0.000 0.184 249 E C 0.143 176.754 176.600 0.019 0.000 0.967 249 E CA 0.852 57.263 56.400 0.018 0.000 1.311 249 E CB 0.116 29.830 29.700 0.023 0.000 1.071 249 E HN 2.025 nan 8.360 nan 0.000 0.456 250 R N 0.056 120.564 120.500 0.014 0.000 1.383 250 R HA -0.084 4.256 4.340 0.000 0.000 0.410 250 R C -2.671 173.637 176.300 0.014 0.000 1.316 250 R CA 0.342 56.450 56.100 0.013 0.000 1.123 250 R CB -1.701 28.608 30.300 0.015 0.000 3.323 250 R HN 0.430 nan 8.270 nan 0.000 0.492 251 P HA 0.179 nan 4.420 nan 0.000 0.273 251 P C -0.650 176.661 177.300 0.017 0.000 1.258 251 P CA -0.064 63.036 63.100 -0.000 0.000 0.802 251 P CB 0.579 32.272 31.700 -0.012 0.000 1.040 252 T N 0.702 115.271 114.554 0.027 0.000 2.928 252 T HA 0.526 4.876 4.350 0.000 0.000 0.296 252 T C -0.368 174.358 174.700 0.044 0.000 1.000 252 T CA -0.415 61.717 62.100 0.054 0.000 0.989 252 T CB 0.391 69.320 68.868 0.102 0.000 1.005 252 T HN 0.137 nan 8.240 nan 0.000 0.442 253 I N 3.934 124.525 120.570 0.035 0.000 2.412 253 I HA 0.589 4.759 4.170 0.000 0.000 0.296 253 I C -0.743 175.395 176.117 0.035 0.000 0.987 253 I CA -0.981 60.330 61.300 0.018 0.000 1.180 253 I CB 1.602 39.604 38.000 0.003 0.000 1.340 253 I HN 0.408 nan 8.210 nan 0.000 0.455 254 L N 5.656 126.894 121.223 0.025 0.000 2.470 254 L HA 0.588 4.928 4.340 0.000 0.000 0.268 254 L C -2.296 174.573 176.870 -0.002 0.000 0.964 254 L CA -1.213 53.648 54.840 0.034 0.000 0.839 254 L CB 2.077 44.191 42.059 0.093 0.000 1.276 254 L HN 0.468 nan 8.230 nan 0.000 0.403 255 P HA 0.857 nan 4.420 nan 0.000 0.276 255 P C -0.759 176.524 177.300 -0.028 0.000 1.252 255 P CA 0.160 63.245 63.100 -0.025 0.000 0.802 255 P CB 1.274 32.963 31.700 -0.017 0.000 1.035 265 M N 1.209 120.639 119.600 -0.284 0.000 2.535 265 M HA 0.562 5.042 4.480 0.000 0.000 0.314 265 M C -1.537 174.422 176.300 -0.568 0.000 1.153 265 M CA -0.382 54.754 55.300 -0.274 0.000 0.924 265 M CB 2.047 34.553 32.600 -0.156 0.000 1.710 265 M HN 0.667 nan 8.290 nan 0.000 0.451 266 H N 3.832 122.849 119.070 -0.087 0.000 2.924 266 H HA 0.609 5.165 4.556 -0.000 0.000 0.333 266 H C -1.440 173.763 175.328 -0.208 0.000 0.979 266 H CA -0.555 55.369 56.048 -0.206 0.000 1.326 266 H CB 1.355 31.054 29.762 -0.105 0.000 1.600 266 H HN 0.644 nan 8.280 nan 0.000 0.520 267 M N 0.512 119.980 119.600 -0.220 0.000 2.683 267 M HA 0.496 4.976 4.480 0.000 0.000 0.274 267 M C -1.100 175.121 176.300 -0.131 0.000 1.272 267 M CA -1.128 54.098 55.300 -0.124 0.000 0.833 267 M CB 1.622 34.185 32.600 -0.062 0.000 1.708 267 M HN 0.009 nan 8.290 nan 0.000 0.463 268 V N 1.111 121.020 119.914 -0.010 0.000 2.328 268 V HA 0.618 4.738 4.120 0.000 0.000 0.278 268 V C -0.486 175.618 176.094 0.017 0.000 1.021 268 V CA -0.385 61.941 62.300 0.043 0.000 0.838 268 V CB 1.156 33.035 31.823 0.094 0.000 0.999 268 V HN 0.887 nan 8.190 nan 0.000 0.447 269 S N 2.790 118.494 115.700 0.007 0.000 2.480 269 S HA 0.301 4.771 4.470 0.000 0.000 0.286 269 S C 1.324 175.929 174.600 0.009 0.000 1.180 269 S CA -0.054 58.146 58.200 0.001 0.000 1.075 269 S CB 1.416 64.608 63.200 -0.013 0.000 0.996 269 S HN 0.935 nan 8.310 nan 0.000 0.487 270 S N 3.029 118.736 115.700 0.012 0.000 2.414 270 S HA 0.136 4.606 4.470 0.000 0.000 0.227 270 S C 0.977 175.584 174.600 0.011 0.000 1.022 270 S CA 0.607 58.816 58.200 0.013 0.000 0.958 270 S CB -0.687 62.522 63.200 0.015 0.000 0.797 270 S HN 0.912 nan 8.310 nan 0.000 0.493 271 E N 1.337 121.548 120.200 0.017 0.000 2.330 271 E HA 0.600 4.950 4.350 0.000 0.000 0.256 271 E C -0.220 176.378 176.600 -0.004 0.000 1.146 271 E CA -0.567 55.851 56.400 0.030 0.000 0.945 271 E CB -0.334 29.407 29.700 0.068 0.000 1.182 271 E HN 0.292 nan 8.360 nan 0.000 0.480 272 T N 0.789 115.331 114.554 -0.019 0.000 2.909 272 T HA 0.406 4.756 4.350 0.000 0.000 0.286 272 T C 0.336 174.961 174.700 -0.125 0.000 1.002 272 T CA -0.352 61.646 62.100 -0.170 0.000 1.074 272 T CB 0.343 68.943 68.868 -0.447 0.000 0.984 272 T HN 0.394 nan 8.240 nan 0.000 0.495 273 L N 4.077 125.187 121.223 -0.189 0.000 2.395 273 L HA 0.291 4.631 4.340 0.000 0.000 0.268 273 L C -0.382 176.353 176.870 -0.225 0.000 1.223 273 L CA -0.397 54.364 54.840 -0.132 0.000 1.093 273 L CB -0.582 41.386 42.059 -0.152 0.000 1.349 273 L HN 0.586 nan 8.230 nan 0.000 0.427 274 F N 0.535 120.400 119.950 -0.141 0.000 2.539 274 F HA -0.053 4.474 4.527 -0.000 0.000 0.340 274 F C 1.201 176.939 175.800 -0.103 0.000 1.185 274 F CA 0.202 58.116 58.000 -0.144 0.000 1.333 274 F CB 0.321 39.298 39.000 -0.037 0.000 1.152 274 F HN 0.359 nan 8.300 nan 0.000 0.602 275 W N 0.572 121.986 121.300 0.190 0.000 2.317 275 W HA -0.222 4.438 4.660 0.000 0.000 0.318 275 W C 2.398 178.973 176.519 0.094 0.000 1.227 275 W CA 1.498 58.904 57.345 0.101 0.000 1.269 275 W CB -0.415 29.090 29.460 0.075 0.000 1.155 275 W HN 0.631 nan 8.180 nan 0.000 0.484 276 E N -0.218 120.183 120.200 0.335 0.000 2.108 276 E HA -0.293 4.057 4.350 0.000 0.000 0.203 276 E C 1.873 178.560 176.600 0.144 0.000 1.022 276 E CA 2.564 59.076 56.400 0.186 0.000 0.823 276 E CB -0.352 29.412 29.700 0.107 0.000 0.744 276 E HN 0.147 nan 8.360 nan 0.000 0.456 277 T N 0.780 115.422 114.554 0.147 0.000 2.746 277 T HA -0.148 4.202 4.350 0.000 0.000 0.267 277 T C 1.871 176.626 174.700 0.092 0.000 1.039 277 T CA 1.658 63.819 62.100 0.101 0.000 1.142 277 T CB -0.138 68.795 68.868 0.107 0.000 0.866 277 T HN 0.242 nan 8.240 nan 0.000 0.444 278 M N 0.868 120.536 119.600 0.114 0.000 2.132 278 M HA -0.074 4.406 4.480 0.000 0.000 0.263 278 M C 2.343 178.717 176.300 0.124 0.000 1.065 278 M CA 1.489 56.852 55.300 0.106 0.000 1.122 278 M CB -0.605 32.070 32.600 0.126 0.000 1.365 278 M HN 0.328 nan 8.290 nan 0.000 0.411 279 E N 0.697 120.994 120.200 0.162 0.000 2.130 279 E HA -0.224 4.126 4.350 0.000 0.000 0.196 279 E C 1.980 178.624 176.600 0.074 0.000 0.998 279 E CA 1.409 57.880 56.400 0.120 0.000 0.806 279 E CB -0.092 29.679 29.700 0.118 0.000 0.738 279 E HN 0.497 nan 8.360 nan 0.000 0.459 280 K N 0.624 121.065 120.400 0.067 0.000 1.973 280 K HA -0.084 4.236 4.320 0.000 0.000 0.210 280 K C 2.240 178.861 176.600 0.036 0.000 1.045 280 K CA 0.864 57.177 56.287 0.044 0.000 0.937 280 K CB -0.248 32.275 32.500 0.037 0.000 0.721 280 K HN 0.022 nan 8.250 nan 0.000 0.438 281 L N 1.309 122.553 121.223 0.036 0.000 2.030 281 L HA -0.364 3.976 4.340 0.000 0.000 0.222 281 L C 2.514 179.399 176.870 0.025 0.000 1.082 281 L CA 1.559 56.413 54.840 0.024 0.000 0.785 281 L CB -0.641 41.430 42.059 0.020 0.000 0.895 281 L HN 0.203 nan 8.230 nan 0.000 0.439 282 K N 0.456 120.877 120.400 0.035 0.000 1.977 282 K HA -0.201 4.119 4.320 0.000 0.000 0.218 282 K C 1.998 178.614 176.600 0.025 0.000 1.051 282 K CA 1.991 58.297 56.287 0.032 0.000 0.953 282 K CB -0.730 31.796 32.500 0.043 0.000 0.727 282 K HN 0.239 nan 8.250 nan 0.000 0.445 283 A N 0.543 123.379 122.820 0.026 0.000 2.084 283 A HA -0.136 4.184 4.320 0.000 0.000 0.221 283 A C 2.127 179.721 177.584 0.016 0.000 1.161 283 A CA 1.732 53.781 52.037 0.019 0.000 0.653 283 A CB -0.781 18.230 19.000 0.019 0.000 0.802 283 A HN 0.407 nan 8.150 nan 0.000 0.457 284 L N -1.853 119.380 121.223 0.017 0.000 2.552 284 L HA 0.111 4.451 4.340 0.000 0.000 0.227 284 L C 1.729 178.607 176.870 0.013 0.000 1.146 284 L CA 0.663 55.511 54.840 0.014 0.000 0.858 284 L CB -0.235 41.831 42.059 0.012 0.000 0.969 284 L HN 0.628 nan 8.230 nan 0.000 0.451 285 G N -0.555 108.255 108.800 0.016 0.000 2.184 285 G HA2 -0.183 3.777 3.960 0.000 0.000 0.206 285 G HA3 -0.183 3.777 3.960 0.000 0.000 0.206 285 G C 0.316 175.230 174.900 0.024 0.000 0.995 285 G CA -0.160 44.951 45.100 0.018 0.000 0.651 285 G HN 0.424 nan 8.290 nan 0.000 0.511 286 A N 0.317 123.150 122.820 0.021 0.000 2.388 286 A HA 0.794 5.114 4.320 0.000 0.000 0.257 286 A C 0.782 178.376 177.584 0.016 0.000 1.095 286 A CA 0.973 53.022 52.037 0.021 0.000 0.791 286 A CB 0.578 19.583 19.000 0.008 0.000 1.029 286 A HN 1.963 nan 8.150 nan 0.000 0.489 287 S N 0.785 116.493 115.700 0.015 0.000 2.634 287 S HA 0.619 5.089 4.470 0.000 0.000 0.296 287 S C 0.096 174.616 174.600 -0.133 0.000 1.104 287 S CA 0.126 58.318 58.200 -0.014 0.000 0.920 287 S CB 1.053 64.283 63.200 0.051 0.000 1.111 287 S HN 2.419 nan 8.310 nan 0.000 0.493 288 S N 0.453 116.071 115.700 -0.137 0.000 3.247 288 S HA -0.183 4.287 4.470 0.000 0.000 0.341 288 S C 0.016 174.496 174.600 -0.199 0.000 0.924 288 S CA 0.178 58.264 58.200 -0.190 0.000 1.323 288 S CB -2.267 60.758 63.200 -0.292 0.000 0.918 288 S HN 0.758 nan 8.310 nan 0.000 0.523 289 I N 2.280 122.788 120.570 -0.103 0.000 2.416 289 I HA 0.396 4.566 4.170 0.000 0.000 0.288 289 I C 0.696 176.775 176.117 -0.064 0.000 1.051 289 I CA -0.408 60.841 61.300 -0.085 0.000 1.375 289 I CB 0.770 38.745 38.000 -0.041 0.000 1.407 289 I HN 0.469 nan 8.210 nan 0.000 0.516 290 L N 6.712 127.893 121.223 -0.070 0.000 2.354 290 L HA 0.677 5.017 4.340 0.000 0.000 0.269 290 L C -0.858 175.992 176.870 -0.034 0.000 1.005 290 L CA -0.938 53.880 54.840 -0.037 0.000 0.819 290 L CB 2.495 44.546 42.059 -0.012 0.000 1.311 290 L HN 0.259 nan 8.230 nan 0.000 0.423 291 V N 3.806 123.709 119.914 -0.018 0.000 2.569 291 V HA 0.479 4.599 4.120 0.000 0.000 0.301 291 V C -0.417 175.692 176.094 0.024 0.000 1.044 291 V CA -0.406 61.884 62.300 -0.015 0.000 0.874 291 V CB 2.093 33.874 31.823 -0.070 0.000 1.002 291 V HN 0.496 nan 8.190 nan 0.000 0.424 292 L N 6.506 127.781 121.223 0.086 0.000 2.346 292 L HA 0.638 4.978 4.340 0.000 0.000 0.274 292 L C -2.326 174.582 176.870 0.064 0.000 1.007 292 L CA -1.834 53.060 54.840 0.090 0.000 0.818 292 L CB 2.966 45.123 42.059 0.163 0.000 1.284 292 L HN 0.399 nan 8.230 nan 0.000 0.424 293 P HA 0.277 nan 4.420 nan 0.000 0.274 293 P C -0.951 176.349 177.300 -0.000 0.000 1.231 293 P CA -0.130 62.972 63.100 0.004 0.000 0.790 293 P CB 1.351 33.045 31.700 -0.011 0.000 0.951 294 I N 1.670 122.240 120.570 -0.000 0.000 2.389 294 I HA 0.203 4.373 4.170 0.000 0.000 0.288 294 I C 1.556 177.664 176.117 -0.014 0.000 0.999 294 I CA -0.298 60.995 61.300 -0.012 0.000 1.129 294 I CB 2.032 40.036 38.000 0.006 0.000 1.288 294 I HN 0.406 nan 8.210 nan 0.000 0.444 295 E N 4.915 125.101 120.200 -0.023 0.000 2.299 295 E HA 0.075 4.425 4.350 0.000 0.000 0.193 295 E C 0.174 176.766 176.600 -0.013 0.000 0.998 295 E CA 0.744 57.133 56.400 -0.018 0.000 0.851 295 E CB 0.644 30.330 29.700 -0.024 0.000 0.795 295 E HN 0.467 nan 8.360 nan 0.000 0.492 296 K N -0.139 120.252 120.400 -0.015 0.000 2.598 296 K HA 0.269 4.589 4.320 0.000 0.000 0.271 296 K C -1.661 174.933 176.600 -0.010 0.000 0.947 296 K CA -0.532 55.749 56.287 -0.010 0.000 0.854 296 K CB 1.468 33.961 32.500 -0.012 0.000 1.401 296 K HN 0.055 nan 8.250 nan 0.000 0.415 297 M N 1.514 121.112 119.600 -0.003 0.000 2.471 297 M HA 0.554 5.034 4.480 0.000 0.000 0.284 297 M C -2.018 174.284 176.300 0.003 0.000 1.203 297 M CA -0.894 54.406 55.300 -0.001 0.000 0.915 297 M CB 2.228 34.832 32.600 0.006 0.000 1.734 297 M HN 0.554 nan 8.290 nan 0.000 0.485 298 M N 3.447 123.049 119.600 0.003 0.000 2.035 298 M HA 0.502 4.982 4.480 0.000 0.000 0.286 298 M C -1.405 174.899 176.300 0.007 0.000 0.907 298 M CA 0.027 55.330 55.300 0.004 0.000 0.935 298 M CB 1.078 33.679 32.600 0.001 0.000 1.557 298 M HN 0.853 nan 8.290 nan 0.000 0.426 299 E N 0.000 120.205 120.200 0.009 0.000 2.725 299 E HA 0.000 4.350 4.350 0.000 0.000 0.291 299 E CA 0.000 56.407 56.400 0.011 0.000 0.976 299 E CB 0.000 29.709 29.700 0.015 0.000 0.812 299 E HN 0.000 nan 8.360 nan 0.000 0.440