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 1xvd_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 M N 0.390 119.993 119.600 0.004 0.000 2.229 3 M HA 0.083 4.563 4.480 -0.000 0.000 0.264 3 M C 0.491 176.794 176.300 0.005 0.000 1.063 3 M CA 1.649 56.952 55.300 0.005 0.000 1.114 3 M CB -0.362 32.241 32.600 0.004 0.000 1.387 3 M HN 0.725 nan 8.290 nan 0.000 0.420 4 L N 0.190 121.416 121.223 0.005 0.000 2.477 4 L HA 0.366 4.706 4.340 -0.000 0.000 0.220 4 L C 1.099 177.972 176.870 0.005 0.000 1.106 4 L CA 1.008 55.851 54.840 0.005 0.000 0.851 4 L CB -0.422 41.639 42.059 0.005 0.000 0.994 4 L HN 0.514 nan 8.230 nan 0.000 0.462 5 G N -0.997 107.806 108.800 0.005 0.000 2.756 5 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.678 5 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.678 5 G C 0.340 175.244 174.900 0.005 0.000 1.349 5 G CA 0.214 45.318 45.100 0.005 0.000 0.847 5 G HN 0.206 nan 8.290 nan 0.000 0.548 6 E N -0.233 119.970 120.200 0.005 0.000 2.201 6 E HA 0.288 4.638 4.350 -0.000 0.000 0.193 6 E C 1.570 178.173 176.600 0.005 0.000 0.957 6 E CA 1.309 57.712 56.400 0.005 0.000 0.858 6 E CB 0.021 29.724 29.700 0.005 0.000 0.816 6 E HN 0.945 nan 8.360 nan 0.000 0.475 7 R N 1.084 121.587 120.500 0.006 0.000 2.401 7 R HA 0.251 4.591 4.340 -0.000 0.000 0.299 7 R C -0.500 175.803 176.300 0.006 0.000 1.064 7 R CA -0.275 55.829 56.100 0.006 0.000 1.000 7 R CB 0.273 30.577 30.300 0.006 0.000 0.973 7 R HN 0.179 nan 8.270 nan 0.000 0.438 8 R N 3.756 124.259 120.500 0.006 0.000 2.349 8 R HA 0.287 4.627 4.340 -0.000 0.000 0.299 8 R C -0.332 175.972 176.300 0.006 0.000 1.027 8 R CA -0.529 55.575 56.100 0.006 0.000 0.958 8 R CB 1.448 31.751 30.300 0.005 0.000 1.047 8 R HN 0.513 nan 8.270 nan 0.000 0.468 9 R N 0.785 121.289 120.500 0.007 0.000 2.393 9 R HA 0.192 4.532 4.340 -0.000 0.000 0.310 9 R C 1.169 177.474 176.300 0.007 0.000 0.968 9 R CA -0.384 55.720 56.100 0.007 0.000 0.867 9 R CB 1.619 31.923 30.300 0.008 0.000 1.124 9 R HN 0.878 nan 8.270 nan 0.000 0.450 10 G N 2.162 110.966 108.800 0.007 0.000 2.479 10 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 10 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 10 G C 1.028 175.933 174.900 0.007 0.000 1.115 10 G CA 0.499 45.603 45.100 0.007 0.000 0.757 10 G HN 0.421 nan 8.290 nan 0.000 0.560 11 L N 1.080 122.307 121.223 0.008 0.000 2.209 11 L HA 0.148 4.488 4.340 -0.000 0.000 0.207 11 L C 2.762 179.637 176.870 0.008 0.000 1.094 11 L CA 2.347 57.192 54.840 0.008 0.000 0.790 11 L CB -0.074 41.991 42.059 0.009 0.000 0.932 11 L HN 0.297 nan 8.230 nan 0.000 0.447 12 T N -5.488 109.070 114.554 0.007 0.000 2.969 12 T HA 0.121 4.470 4.350 -0.000 0.000 0.250 12 T C 0.616 175.320 174.700 0.006 0.000 1.021 12 T CA -0.033 62.071 62.100 0.007 0.000 1.003 12 T CB -0.427 68.445 68.868 0.007 0.000 1.040 12 T HN 0.212 nan 8.240 nan 0.000 0.492 13 D N 3.436 123.839 120.400 0.006 0.000 2.346 13 D HA 0.247 4.887 4.640 -0.000 0.000 0.260 13 D C -1.471 174.832 176.300 0.005 0.000 1.252 13 D CA -1.853 52.151 54.000 0.005 0.000 0.895 13 D CB 1.228 42.031 40.800 0.005 0.000 1.097 13 D HN -0.009 nan 8.370 nan 0.000 0.489 14 P HA -0.265 nan 4.420 nan 0.000 0.218 14 P C 1.014 178.316 177.300 0.004 0.000 1.165 14 P CA 1.224 64.326 63.100 0.004 0.000 0.922 14 P CB 0.144 31.847 31.700 0.004 0.000 0.794 15 E N -1.059 119.144 120.200 0.004 0.000 2.058 15 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 15 E C 1.898 178.500 176.600 0.004 0.000 0.997 15 E CA 1.441 57.843 56.400 0.004 0.000 0.801 15 E CB -0.405 29.297 29.700 0.004 0.000 0.746 15 E HN 0.150 nan 8.360 nan 0.000 0.450 16 M N 0.004 119.607 119.600 0.004 0.000 2.200 16 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 16 M C 2.400 178.703 176.300 0.005 0.000 1.066 16 M CA 1.306 56.609 55.300 0.005 0.000 1.127 16 M CB -0.026 32.577 32.600 0.005 0.000 1.379 16 M HN 0.176 nan 8.290 nan 0.000 0.420 17 A N 0.580 123.403 122.820 0.005 0.000 1.902 17 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 17 A C 2.384 179.971 177.584 0.005 0.000 1.181 17 A CA 1.945 53.985 52.037 0.005 0.000 0.623 17 A CB -1.005 17.998 19.000 0.005 0.000 0.818 17 A HN 0.479 nan 8.150 nan 0.000 0.443 18 A N -0.678 122.144 122.820 0.004 0.000 1.933 18 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 18 A C 2.219 179.805 177.584 0.004 0.000 1.175 18 A CA 1.740 53.779 52.037 0.004 0.000 0.628 18 A CB -0.855 18.148 19.000 0.004 0.000 0.814 18 A HN 0.376 nan 8.150 nan 0.000 0.444 19 V N 0.121 120.037 119.914 0.004 0.000 2.343 19 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 19 V C 2.407 178.504 176.094 0.004 0.000 1.051 19 V CA 2.029 64.331 62.300 0.004 0.000 1.036 19 V CB -0.564 31.262 31.823 0.004 0.000 0.654 19 V HN 0.583 nan 8.190 nan 0.000 0.451 20 I N -0.609 119.964 120.570 0.004 0.000 2.202 20 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 20 I C 2.303 178.422 176.117 0.004 0.000 1.091 20 I CA 1.507 62.809 61.300 0.005 0.000 1.368 20 I CB -0.294 37.709 38.000 0.005 0.000 1.058 20 I HN 0.247 nan 8.210 nan 0.000 0.410 21 L N 0.654 121.879 121.223 0.004 0.000 2.079 21 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 21 L C 2.599 179.471 176.870 0.003 0.000 1.081 21 L CA 1.393 56.235 54.840 0.004 0.000 0.752 21 L CB -0.601 41.461 42.059 0.004 0.000 0.896 21 L HN 0.266 nan 8.230 nan 0.000 0.433 22 K N 0.512 120.914 120.400 0.003 0.000 2.148 22 K HA -0.126 4.193 4.320 -0.000 0.000 0.204 22 K C 1.910 178.512 176.600 0.003 0.000 1.050 22 K CA 1.177 57.466 56.287 0.003 0.000 0.942 22 K CB 0.036 32.538 32.500 0.003 0.000 0.724 22 K HN 0.277 nan 8.250 nan 0.000 0.446 23 A N 0.921 123.743 122.820 0.003 0.000 2.208 23 A HA 0.166 4.486 4.320 -0.000 0.000 0.209 23 A C 0.691 178.277 177.584 0.003 0.000 1.161 23 A CA -0.085 51.953 52.037 0.003 0.000 0.782 23 A CB -0.126 18.876 19.000 0.003 0.000 0.816 23 A HN 0.183 nan 8.150 nan 0.000 0.477 24 L N 1.907 123.132 121.223 0.003 0.000 2.426 24 L HA 0.204 4.544 4.340 -0.000 0.000 0.271 24 L C -1.496 175.375 176.870 0.002 0.000 1.169 24 L CA -1.542 53.300 54.840 0.003 0.000 0.836 24 L CB 0.158 42.219 42.059 0.003 0.000 1.112 24 L HN 0.254 nan 8.230 nan 0.000 0.465 25 P HA 0.146 nan 4.420 nan 0.000 0.274 25 P C 0.214 177.514 177.300 0.000 0.000 1.256 25 P CA -0.249 62.851 63.100 0.000 0.000 0.795 25 P CB 0.661 32.361 31.700 -0.000 0.000 1.038 26 E N -0.514 119.686 120.200 -0.000 0.000 2.358 26 E HA 0.320 4.670 4.350 -0.000 0.000 0.195 26 E C 0.977 177.577 176.600 -0.001 0.000 1.010 26 E CA 0.964 57.364 56.400 -0.000 0.000 0.856 26 E CB -0.073 29.627 29.700 -0.001 0.000 0.795 26 E HN 0.882 nan 8.360 nan 0.000 0.504 27 A N -0.660 122.159 122.820 -0.001 0.000 2.586 27 A HA 0.620 4.940 4.320 -0.000 0.000 0.290 27 A C -2.928 174.654 177.584 -0.003 0.000 1.086 27 A CA -1.100 50.935 52.037 -0.002 0.000 0.665 27 A CB 0.526 19.524 19.000 -0.003 0.000 1.279 27 A HN 0.083 nan 8.150 nan 0.000 0.423 28 P HA 0.249 nan 4.420 nan 0.000 0.266 28 P C 0.365 177.660 177.300 -0.008 0.000 1.195 28 P CA -0.059 63.038 63.100 -0.005 0.000 0.768 28 P CB 0.337 32.033 31.700 -0.006 0.000 0.838 29 L N 0.860 122.079 121.223 -0.007 0.000 2.650 29 L HA 0.109 4.449 4.340 -0.000 0.000 0.235 29 L C 0.629 177.489 176.870 -0.016 0.000 1.149 29 L CA 0.912 55.746 54.840 -0.009 0.000 0.887 29 L CB -0.346 41.710 42.059 -0.006 0.000 1.021 29 L HN 0.453 nan 8.230 nan 0.000 0.441 30 D N -1.532 118.856 120.400 -0.021 0.000 2.787 30 D HA 0.124 4.764 4.640 -0.000 0.000 0.215 30 D C 0.216 176.494 176.300 -0.037 0.000 1.246 30 D CA -0.097 53.882 54.000 -0.034 0.000 0.798 30 D CB 1.838 42.614 40.800 -0.041 0.000 1.649 30 D HN -0.071 nan 8.370 nan 0.000 0.507 31 G N 1.935 110.708 108.800 -0.046 0.000 3.042 31 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.212 31 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.212 31 G C 0.673 175.539 174.900 -0.058 0.000 1.166 31 G CA -0.177 44.898 45.100 -0.042 0.000 0.767 31 G HN 0.318 nan 8.290 nan 0.000 0.546 32 N N 1.682 120.326 118.700 -0.093 0.000 2.663 32 N HA 0.032 4.771 4.740 -0.000 0.000 0.250 32 N C 0.801 176.262 175.510 -0.083 0.000 1.129 32 N CA -0.462 52.505 53.050 -0.138 0.000 0.995 32 N CB -0.509 37.799 38.487 -0.299 0.000 1.324 32 N HN 0.495 nan 8.380 nan 0.000 0.512 33 N N 0.059 118.739 118.700 -0.034 0.000 2.346 33 N HA 0.034 4.774 4.740 -0.000 0.000 0.225 33 N C -0.254 175.273 175.510 0.028 0.000 1.144 33 N CA -0.438 52.612 53.050 0.001 0.000 0.837 33 N CB 0.101 38.590 38.487 0.002 0.000 1.069 33 N HN 0.192 nan 8.380 nan 0.000 0.487 34 K N 1.527 121.957 120.400 0.049 0.000 2.347 34 K HA 0.217 4.536 4.320 -0.000 0.000 0.262 34 K C -0.121 176.586 176.600 0.178 0.000 1.052 34 K CA -0.729 55.612 56.287 0.091 0.000 0.946 34 K CB 0.762 33.318 32.500 0.093 0.000 1.220 34 K HN 0.280 nan 8.250 nan 0.000 0.450 35 M N 1.972 121.635 119.600 0.105 0.000 2.248 35 M HA 0.314 4.794 4.480 -0.000 0.000 0.345 35 M C 1.145 177.439 176.300 -0.011 0.000 1.243 35 M CA 2.227 57.585 55.300 0.096 0.000 1.090 35 M CB -0.330 32.288 32.600 0.029 0.000 1.683 35 M HN 1.417 nan 8.290 nan 0.000 0.450 36 G N 5.391 114.116 108.800 -0.124 0.000 2.143 36 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.249 36 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.249 36 G C 0.129 174.678 174.900 -0.586 0.000 0.981 36 G CA 0.796 45.568 45.100 -0.546 0.000 0.665 36 G HN 1.029 nan 8.290 nan 0.000 0.528 37 Y N -0.184 120.008 120.300 -0.180 0.000 2.298 37 Y HA 0.025 4.575 4.550 -0.000 0.000 0.287 37 Y C 2.118 177.983 175.900 -0.057 0.000 1.164 37 Y CA 1.522 59.581 58.100 -0.069 0.000 1.229 37 Y CB -0.914 37.571 38.460 0.042 0.000 0.977 37 Y HN 0.641 nan 8.280 nan 0.000 0.538 38 F N -0.359 119.158 119.950 -0.723 0.000 2.811 38 F HA 0.413 4.940 4.527 -0.000 0.000 0.301 38 F C -0.003 175.694 175.800 -0.171 0.000 1.151 38 F CA -1.174 56.569 58.000 -0.428 0.000 1.412 38 F CB -1.000 37.628 39.000 -0.620 0.000 1.113 38 F HN -0.170 nan 8.300 nan 0.000 0.579 39 V N 1.473 121.050 119.914 -0.561 0.000 2.498 39 V HA 0.119 4.238 4.120 -0.000 0.000 0.279 39 V C 0.480 176.495 176.094 -0.132 0.000 1.048 39 V CA -0.596 61.528 62.300 -0.293 0.000 0.967 39 V CB 1.098 32.679 31.823 -0.403 0.000 0.988 39 V HN 0.244 nan 8.190 nan 0.000 0.473 40 T N 7.816 122.336 114.554 -0.057 0.000 2.751 40 T HA 0.201 4.551 4.350 -0.000 0.000 0.290 40 T C -2.222 172.421 174.700 -0.096 0.000 0.919 40 T CA -0.524 61.547 62.100 -0.049 0.000 1.136 40 T CB 0.343 69.198 68.868 -0.022 0.000 0.875 40 T HN 0.503 nan 8.240 nan 0.000 0.532 41 P HA 0.220 nan 4.420 nan 0.000 0.268 41 P C 0.690 177.883 177.300 -0.177 0.000 1.204 41 P CA -0.490 62.560 63.100 -0.083 0.000 0.768 41 P CB 0.773 32.469 31.700 -0.006 0.000 0.842 42 R N 3.759 124.041 120.500 -0.363 0.000 2.075 42 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 42 R C 0.379 176.257 176.300 -0.703 0.000 1.114 42 R CA 1.417 57.082 56.100 -0.724 0.000 0.972 42 R CB -0.164 29.264 30.300 -1.453 0.000 0.869 42 R HN 0.508 nan 8.270 nan 0.000 0.437 43 W N -0.424 120.891 121.300 0.026 0.000 2.639 43 W HA 0.346 5.006 4.660 -0.000 0.000 0.465 43 W C 1.793 178.325 176.519 0.022 0.000 1.742 43 W CA -0.233 57.128 57.345 0.027 0.000 1.798 43 W CB -0.390 29.090 29.460 0.033 0.000 1.950 43 W HN 0.050 nan 8.180 nan 0.000 0.713 44 K N 0.722 121.289 120.400 0.277 0.000 2.015 44 K HA -0.085 4.234 4.320 -0.000 0.000 0.216 44 K C 1.290 177.967 176.600 0.128 0.000 1.052 44 K CA 2.451 58.830 56.287 0.154 0.000 0.937 44 K CB -1.167 31.409 32.500 0.126 0.000 0.719 44 K HN 0.509 nan 8.250 nan 0.000 0.446 45 R N -0.821 119.770 120.500 0.152 0.000 2.854 45 R HA 0.751 5.091 4.340 -0.000 0.000 0.271 45 R C -0.276 176.111 176.300 0.145 0.000 0.996 45 R CA -0.301 55.868 56.100 0.116 0.000 0.961 45 R CB 0.507 30.859 30.300 0.087 0.000 1.182 45 R HN 0.710 nan 8.270 nan 0.000 0.479 46 L N 1.703 122.982 121.223 0.094 0.000 2.490 46 L HA 0.357 4.697 4.340 -0.000 0.000 0.274 46 L C 0.854 177.788 176.870 0.106 0.000 1.201 46 L CA 0.785 55.673 54.840 0.080 0.000 0.869 46 L CB 1.071 43.137 42.059 0.012 0.000 1.123 46 L HN 0.991 nan 8.230 nan 0.000 0.484 47 T N 0.100 114.747 114.554 0.156 0.000 2.943 47 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 47 T C 0.782 175.523 174.700 0.068 0.000 1.015 47 T CA -0.346 61.847 62.100 0.154 0.000 1.042 47 T CB 1.159 70.191 68.868 0.273 0.000 1.055 47 T HN 0.758 nan 8.240 nan 0.000 0.500 48 E N -0.046 120.186 120.200 0.054 0.000 2.110 48 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 48 E C 1.502 177.986 176.600 -0.193 0.000 0.988 48 E CA 1.062 57.420 56.400 -0.070 0.000 0.804 48 E CB -0.249 29.450 29.700 -0.003 0.000 0.745 48 E HN 0.789 nan 8.360 nan 0.000 0.458 49 Y N 1.475 121.710 120.300 -0.109 0.000 2.181 49 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 49 Y C 1.679 177.526 175.900 -0.088 0.000 1.146 49 Y CA 2.115 60.171 58.100 -0.073 0.000 1.164 49 Y CB -0.154 38.420 38.460 0.189 0.000 0.982 49 Y HN 0.051 nan 8.280 nan 0.000 0.515 50 E N 0.250 120.269 120.200 -0.301 0.000 2.046 50 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 50 E C 2.450 178.830 176.600 -0.368 0.000 0.982 50 E CA 0.926 57.073 56.400 -0.421 0.000 0.800 50 E CB -0.368 29.235 29.700 -0.163 0.000 0.756 50 E HN 0.553 nan 8.360 nan 0.000 0.449 51 A N 1.337 123.992 122.820 -0.274 0.000 1.883 51 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 51 A C 2.163 179.578 177.584 -0.282 0.000 1.186 51 A CA 1.221 53.101 52.037 -0.262 0.000 0.624 51 A CB -0.699 18.185 19.000 -0.193 0.000 0.822 51 A HN 0.149 nan 8.150 nan 0.000 0.444 52 L N -0.849 120.160 121.223 -0.355 0.000 2.465 52 L HA -0.050 4.289 4.340 -0.000 0.000 0.224 52 L C 2.128 178.829 176.870 -0.281 0.000 1.145 52 L CA 1.245 55.870 54.840 -0.358 0.000 0.834 52 L CB -0.321 41.376 42.059 -0.604 0.000 0.944 52 L HN 0.393 nan 8.230 nan 0.000 0.451 53 T N -1.998 112.357 114.554 -0.332 0.000 3.114 53 T HA 0.121 4.471 4.350 -0.000 0.000 0.240 53 T C 0.731 175.280 174.700 -0.252 0.000 0.983 53 T CA -0.206 61.722 62.100 -0.286 0.000 1.151 53 T CB 0.196 68.824 68.868 -0.400 0.000 0.974 53 T HN -0.157 nan 8.240 nan 0.000 0.442 54 V N 3.456 123.163 119.914 -0.345 0.000 2.557 54 V HA 0.007 4.127 4.120 -0.000 0.000 0.301 54 V C 0.312 176.194 176.094 -0.353 0.000 1.026 54 V CA 0.449 62.497 62.300 -0.419 0.000 1.137 54 V CB -1.176 30.280 31.823 -0.611 0.000 0.917 54 V HN 0.666 nan 8.190 nan 0.000 0.484 55 Y N 1.209 121.433 120.300 -0.128 0.000 4.879 55 Y HA -0.292 4.258 4.550 -0.000 0.000 0.247 55 Y C 1.653 177.521 175.900 -0.054 0.000 0.985 55 Y CA 0.600 58.567 58.100 -0.221 0.000 2.000 55 Y CB -2.210 36.107 38.460 -0.238 0.000 1.519 55 Y HN 0.684 nan 8.280 nan 0.000 0.613 56 A N -0.098 122.767 122.820 0.074 0.000 1.969 56 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 56 A C 1.364 178.985 177.584 0.062 0.000 1.169 56 A CA 1.207 53.269 52.037 0.042 0.000 0.635 56 A CB -0.185 18.804 19.000 -0.018 0.000 0.810 56 A HN 0.521 nan 8.150 nan 0.000 0.445 57 Q N 1.068 120.915 119.800 0.080 0.000 2.296 57 Q HA 0.167 4.507 4.340 -0.000 0.000 0.263 57 Q C -2.087 174.005 176.000 0.153 0.000 1.026 57 Q CA -2.003 53.802 55.803 0.003 0.000 0.912 57 Q CB 0.788 29.389 28.738 -0.228 0.000 1.198 57 Q HN 0.241 nan 8.270 nan 0.000 0.407 58 P HA -0.042 nan 4.420 nan 0.000 0.277 58 P C -0.946 176.521 177.300 0.278 0.000 1.617 58 P CA 0.020 63.266 63.100 0.243 0.000 0.829 58 P CB -0.128 31.752 31.700 0.300 0.000 1.774 59 N N 0.995 119.841 118.700 0.243 0.000 2.492 59 N HA 0.235 4.975 4.740 -0.000 0.000 0.260 59 N C 0.598 176.033 175.510 -0.125 0.000 1.215 59 N CA 0.075 53.189 53.050 0.107 0.000 0.923 59 N CB 0.621 39.214 38.487 0.178 0.000 1.092 59 N HN 0.198 nan 8.380 nan 0.000 0.448 60 A N 0.822 123.381 122.820 -0.434 0.000 2.257 60 A HA 0.195 4.515 4.320 -0.000 0.000 0.289 60 A C 0.883 178.331 177.584 -0.226 0.000 1.095 60 A CA -0.475 51.355 52.037 -0.345 0.000 0.836 60 A CB 0.224 18.980 19.000 -0.407 0.000 1.111 60 A HN 0.744 nan 8.150 nan 0.000 0.497 61 D N -0.173 120.231 120.400 0.006 0.000 2.309 61 D HA -0.205 4.435 4.640 -0.000 0.000 0.212 61 D C 1.296 177.692 176.300 0.159 0.000 0.968 61 D CA 1.402 55.458 54.000 0.094 0.000 0.882 61 D CB -0.444 40.439 40.800 0.137 0.000 0.918 61 D HN 0.797 nan 8.370 nan 0.000 0.503 62 W N 0.629 121.984 121.300 0.092 0.000 3.077 62 W HA 0.288 4.948 4.660 -0.000 0.000 0.245 62 W C -0.253 176.360 176.519 0.156 0.000 1.316 62 W CA -0.606 56.802 57.345 0.105 0.000 1.537 62 W CB -0.640 28.863 29.460 0.072 0.000 1.131 62 W HN -0.109 nan 8.180 nan 0.000 0.695 63 I N 1.978 122.528 120.570 -0.033 0.000 2.420 63 I HA 0.337 4.507 4.170 -0.000 0.000 0.282 63 I C 0.670 176.916 176.117 0.216 0.000 1.019 63 I CA -1.114 60.222 61.300 0.060 0.000 1.130 63 I CB 1.202 39.117 38.000 -0.142 0.000 1.262 63 I HN -0.143 nan 8.210 nan 0.000 0.454 64 A N 4.809 127.801 122.820 0.287 0.000 2.538 64 A HA 0.174 4.494 4.320 -0.000 0.000 0.282 64 A C 1.450 179.215 177.584 0.302 0.000 0.945 64 A CA 1.384 53.559 52.037 0.230 0.000 1.041 64 A CB -0.750 18.286 19.000 0.060 0.000 0.791 64 A HN 1.411 nan 8.150 nan 0.000 0.445 65 G N 1.673 110.645 108.800 0.286 0.000 2.195 65 G HA2 0.057 4.017 3.960 -0.000 0.000 0.246 65 G HA3 0.057 4.017 3.960 -0.000 0.000 0.246 65 G C 1.041 176.204 174.900 0.438 0.000 0.984 65 G CA 0.419 45.761 45.100 0.403 0.000 0.633 65 G HN 2.228 nan 8.290 nan 0.000 0.525 66 G N -0.376 108.643 108.800 0.366 0.000 2.442 66 G HA2 0.534 4.494 3.960 -0.000 0.000 0.249 66 G HA3 0.534 4.494 3.960 -0.000 0.000 0.249 66 G C 1.005 175.914 174.900 0.014 0.000 1.263 66 G CA -0.189 45.047 45.100 0.226 0.000 0.846 66 G HN 0.596 nan 8.290 nan 0.000 0.555 67 L N 0.782 121.933 121.223 -0.121 0.000 2.616 67 L HA 0.200 4.540 4.340 -0.000 0.000 0.229 67 L C 0.957 177.772 176.870 -0.092 0.000 1.110 67 L CA -0.204 54.527 54.840 -0.183 0.000 0.884 67 L CB -0.072 41.742 42.059 -0.410 0.000 1.115 67 L HN 0.411 nan 8.230 nan 0.000 0.481 68 D N 0.197 120.550 120.400 -0.079 0.000 2.478 68 D HA 0.181 4.821 4.640 -0.000 0.000 0.274 68 D C -0.795 175.536 176.300 0.052 0.000 1.234 68 D CA -0.231 53.719 54.000 -0.083 0.000 1.069 68 D CB 1.240 41.922 40.800 -0.197 0.000 1.113 68 D HN 0.024 nan 8.370 nan 0.000 0.571 69 W N -1.295 119.971 121.300 -0.056 0.000 3.083 69 W HA 0.501 5.161 4.660 -0.000 0.000 0.333 69 W C -0.249 176.279 176.519 0.014 0.000 1.217 69 W CA -0.796 56.551 57.345 0.003 0.000 1.170 69 W CB 0.141 29.600 29.460 -0.001 0.000 1.437 69 W HN 0.781 nan 8.180 nan 0.000 0.557 70 G N 1.520 110.565 108.800 0.408 0.000 2.746 70 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.685 70 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.685 70 G C -0.852 174.108 174.900 0.101 0.000 1.350 70 G CA -0.193 45.035 45.100 0.215 0.000 0.837 70 G HN 0.825 nan 8.290 nan 0.000 0.564 71 D N -0.721 119.689 120.400 0.017 0.000 2.384 71 D HA 0.418 5.058 4.640 -0.000 0.000 0.244 71 D C 0.648 176.904 176.300 -0.074 0.000 1.251 71 D CA -0.255 53.740 54.000 -0.009 0.000 0.961 71 D CB 0.343 41.135 40.800 -0.014 0.000 1.116 71 D HN 0.421 nan 8.370 nan 0.000 0.484 72 W N -0.468 120.971 121.300 0.231 0.000 2.161 72 W HA 0.103 4.762 4.660 -0.000 0.000 0.344 72 W C 2.068 178.612 176.519 0.041 0.000 1.262 72 W CA -0.183 57.237 57.345 0.124 0.000 1.270 72 W CB 0.437 29.974 29.460 0.129 0.000 1.126 72 W HN 0.389 nan 8.180 nan 0.000 0.598 73 T N -1.714 112.997 114.554 0.263 0.000 2.857 73 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 73 T C 0.476 175.226 174.700 0.084 0.000 1.048 73 T CA 0.859 63.028 62.100 0.114 0.000 1.139 73 T CB -0.008 68.899 68.868 0.066 0.000 0.874 73 T HN 0.485 nan 8.240 nan 0.000 0.455 74 Q N 0.228 120.076 119.800 0.080 0.000 2.285 74 Q HA 0.487 4.827 4.340 -0.000 0.000 0.269 74 Q C -1.554 174.435 176.000 -0.017 0.000 1.030 74 Q CA -0.852 54.951 55.803 -0.001 0.000 0.788 74 Q CB 1.768 30.465 28.738 -0.069 0.000 1.266 74 Q HN 0.295 nan 8.270 nan 0.000 0.438 75 K N 1.897 122.297 120.400 -0.001 0.000 2.316 75 K HA 0.479 4.799 4.320 -0.000 0.000 0.234 75 K C -0.716 175.880 176.600 -0.008 0.000 1.054 75 K CA -0.788 55.527 56.287 0.046 0.000 0.879 75 K CB 0.906 33.511 32.500 0.175 0.000 1.252 75 K HN 0.333 nan 8.250 nan 0.000 0.471 76 F N 1.173 121.096 119.950 -0.045 0.000 2.444 76 F HA 0.066 4.592 4.527 -0.000 0.000 0.331 76 F C 1.361 177.159 175.800 -0.004 0.000 1.167 76 F CA -0.030 57.962 58.000 -0.015 0.000 1.262 76 F CB 0.239 39.244 39.000 0.008 0.000 1.196 76 F HN 0.242 nan 8.300 nan 0.000 0.583 77 H N 0.998 120.183 119.070 0.193 0.000 3.034 77 H HA 0.181 4.737 4.556 -0.000 0.000 0.324 77 H C 1.126 176.519 175.328 0.108 0.000 1.015 77 H CA 1.450 57.562 56.048 0.108 0.000 1.429 77 H CB 0.344 30.152 29.762 0.078 0.000 1.429 77 H HN 0.863 nan 8.280 nan 0.000 0.585 78 G N 2.126 111.020 108.800 0.157 0.000 2.284 78 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 78 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 78 G C 0.971 175.919 174.900 0.079 0.000 1.009 78 G CA 0.268 45.431 45.100 0.104 0.000 0.625 78 G HN 1.275 nan 8.290 nan 0.000 0.501 79 G N -0.652 108.209 108.800 0.101 0.000 2.255 79 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.196 79 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.196 79 G C 0.327 175.305 174.900 0.130 0.000 0.998 79 G CA 0.984 46.140 45.100 0.095 0.000 0.656 79 G HN 0.932 nan 8.290 nan 0.000 0.490 80 R N 2.253 122.823 120.500 0.116 0.000 2.537 80 R HA 0.193 4.533 4.340 -0.000 0.000 0.281 80 R C -1.945 174.505 176.300 0.250 0.000 0.988 80 R CA -0.190 55.953 56.100 0.073 0.000 1.077 80 R CB 0.297 30.459 30.300 -0.231 0.000 0.932 80 R HN 0.239 nan 8.270 nan 0.000 0.409 81 P HA 0.044 nan 4.420 nan 0.000 0.274 81 P C -0.028 177.368 177.300 0.159 0.000 1.231 81 P CA -0.209 63.139 63.100 0.412 0.000 0.790 81 P CB 1.024 33.156 31.700 0.719 0.000 0.951 82 S N 0.562 116.055 115.700 -0.345 0.000 2.359 82 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 82 S C 0.486 174.602 174.600 -0.806 0.000 1.039 82 S CA 1.163 58.863 58.200 -0.832 0.000 1.042 82 S CB -0.325 61.861 63.200 -1.690 0.000 0.915 82 S HN 0.560 nan 8.310 nan 0.000 0.439 83 W N -0.234 120.825 121.300 -0.401 0.000 3.032 83 W HA 0.620 5.280 4.660 -0.000 0.000 0.335 83 W C 0.135 176.775 176.519 0.203 0.000 1.154 83 W CA -0.811 56.465 57.345 -0.114 0.000 1.204 83 W CB 1.559 30.912 29.460 -0.179 0.000 1.416 83 W HN 0.226 nan 8.180 nan 0.000 0.521 84 G N 1.072 110.108 108.800 0.393 0.000 2.601 84 G HA2 0.087 4.047 3.960 -0.000 0.000 0.291 84 G HA3 0.087 4.047 3.960 -0.000 0.000 0.291 84 G C 0.104 175.198 174.900 0.323 0.000 1.456 84 G CA -0.660 44.699 45.100 0.432 0.000 0.804 84 G HN 0.354 nan 8.290 nan 0.000 0.499 85 N N 0.270 119.188 118.700 0.363 0.000 2.289 85 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 85 N C 1.923 177.594 175.510 0.268 0.000 1.016 85 N CA 1.539 54.778 53.050 0.315 0.000 0.872 85 N CB 0.072 38.749 38.487 0.316 0.000 0.973 85 N HN 0.880 nan 8.380 nan 0.000 0.433 86 E N 0.786 121.135 120.200 0.249 0.000 2.463 86 E HA -0.109 4.241 4.350 -0.000 0.000 0.201 86 E C 1.011 177.726 176.600 0.191 0.000 1.045 86 E CA 1.176 57.691 56.400 0.192 0.000 0.872 86 E CB -0.487 29.307 29.700 0.157 0.000 0.797 86 E HN 0.338 nan 8.360 nan 0.000 0.538 87 T N -2.349 112.352 114.554 0.244 0.000 3.129 87 T HA 0.061 4.410 4.350 -0.000 0.000 0.251 87 T C 0.500 175.374 174.700 0.291 0.000 1.117 87 T CA 0.352 62.625 62.100 0.289 0.000 1.034 87 T CB 0.596 69.679 68.868 0.359 0.000 0.968 87 T HN 0.097 nan 8.240 nan 0.000 0.526 88 T N -0.085 114.597 114.554 0.212 0.000 2.942 88 T HA 0.285 4.635 4.350 -0.000 0.000 0.327 88 T C -0.108 174.708 174.700 0.193 0.000 1.360 88 T CA -0.600 61.552 62.100 0.088 0.000 1.055 88 T CB 1.869 70.571 68.868 -0.276 0.000 1.261 88 T HN -0.089 nan 8.240 nan 0.000 0.485 89 E N 2.084 122.436 120.200 0.254 0.000 2.285 89 E HA 0.112 4.462 4.350 -0.000 0.000 0.194 89 E C 0.744 177.522 176.600 0.297 0.000 0.997 89 E CA 0.374 56.940 56.400 0.275 0.000 0.845 89 E CB 0.051 29.919 29.700 0.279 0.000 0.782 89 E HN 0.565 nan 8.360 nan 0.000 0.491 90 L N 1.853 123.227 121.223 0.252 0.000 2.439 90 L HA 0.145 4.485 4.340 -0.000 0.000 0.269 90 L C 0.763 177.779 176.870 0.243 0.000 1.179 90 L CA 0.125 55.115 54.840 0.250 0.000 0.828 90 L CB 0.343 42.535 42.059 0.223 0.000 1.106 90 L HN -0.176 nan 8.230 nan 0.000 0.467 91 R N 0.752 121.266 120.500 0.023 0.000 2.795 91 R HA 0.688 5.028 4.340 -0.000 0.000 0.275 91 R C -0.687 175.231 176.300 -0.637 0.000 0.981 91 R CA -0.582 55.238 56.100 -0.467 0.000 0.917 91 R CB 2.265 31.925 30.300 -1.067 0.000 1.202 91 R HN 0.667 nan 8.270 nan 0.000 0.469 92 T N -1.264 112.831 114.554 -0.765 0.000 2.769 92 T HA 0.224 4.574 4.350 -0.000 0.000 0.306 92 T C 0.606 175.221 174.700 -0.142 0.000 1.400 92 T CA -0.353 61.503 62.100 -0.407 0.000 1.007 92 T CB 1.323 69.703 68.868 -0.814 0.000 1.392 92 T HN 0.298 nan 8.240 nan 0.000 0.500 93 V N -0.790 119.156 119.914 0.053 0.000 3.052 93 V HA 0.427 4.546 4.120 -0.000 0.000 0.254 93 V C 0.367 176.475 176.094 0.024 0.000 1.100 93 V CA 1.077 63.442 62.300 0.108 0.000 1.112 93 V CB -0.178 31.705 31.823 0.101 0.000 0.738 93 V HN 0.756 nan 8.190 nan 0.000 0.469 94 D N -1.639 118.715 120.400 -0.076 0.000 2.591 94 D HA 0.192 4.832 4.640 -0.000 0.000 0.222 94 D C -0.356 175.902 176.300 -0.070 0.000 1.360 94 D CA -0.534 53.481 54.000 0.025 0.000 0.967 94 D CB 0.954 41.826 40.800 0.120 0.000 1.456 94 D HN 0.184 nan 8.370 nan 0.000 0.588 95 W N 2.264 123.576 121.300 0.020 0.000 2.611 95 W HA 0.033 4.692 4.660 -0.000 0.000 0.251 95 W C 1.433 177.772 176.519 -0.299 0.000 1.265 95 W CA 0.004 57.245 57.345 -0.174 0.000 1.295 95 W CB 0.040 29.302 29.460 -0.331 0.000 1.129 95 W HN 0.386 nan 8.180 nan 0.000 0.630 96 F N 0.157 120.182 119.950 0.126 0.000 2.732 96 F HA 0.163 4.690 4.527 -0.000 0.000 0.303 96 F C 2.166 177.926 175.800 -0.067 0.000 1.110 96 F CA 0.909 58.888 58.000 -0.035 0.000 1.355 96 F CB -1.122 37.748 39.000 -0.218 0.000 1.081 96 F HN -0.154 nan 8.300 nan 0.000 0.565 97 K N -0.052 120.420 120.400 0.120 0.000 2.155 97 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 97 K C 0.935 177.562 176.600 0.044 0.000 1.052 97 K CA 0.898 57.213 56.287 0.047 0.000 0.948 97 K CB -1.215 31.300 32.500 0.025 0.000 0.728 97 K HN 0.512 nan 8.250 nan 0.000 0.448 98 H N 0.964 120.037 119.070 0.004 0.000 3.016 98 H HA 0.070 4.626 4.556 -0.000 0.000 0.345 98 H C -0.703 174.657 175.328 0.053 0.000 1.066 98 H CA 0.423 56.486 56.048 0.025 0.000 1.390 98 H CB 0.456 30.242 29.762 0.039 0.000 1.344 98 H HN 0.190 nan 8.280 nan 0.000 0.605 99 R N 3.317 123.450 120.500 -0.612 0.000 2.533 99 R HA 0.063 4.402 4.340 -0.000 0.000 0.288 99 R C -1.196 174.889 176.300 -0.358 0.000 1.039 99 R CA -0.879 55.044 56.100 -0.296 0.000 0.909 99 R CB 1.399 31.644 30.300 -0.092 0.000 1.195 99 R HN 0.738 nan 8.270 nan 0.000 0.438 100 D N 3.963 124.278 120.400 -0.142 0.000 2.358 100 D HA 0.129 4.769 4.640 -0.000 0.000 0.258 100 D C -1.520 174.799 176.300 0.032 0.000 1.223 100 D CA -1.895 52.081 54.000 -0.040 0.000 0.886 100 D CB 1.370 42.124 40.800 -0.077 0.000 1.120 100 D HN 0.105 nan 8.370 nan 0.000 0.482 101 P HA -0.066 nan 4.420 nan 0.000 0.221 101 P C 1.104 178.393 177.300 -0.018 0.000 1.145 101 P CA 0.868 64.066 63.100 0.162 0.000 0.795 101 P CB 0.187 31.985 31.700 0.163 0.000 0.775 102 L N -1.591 119.608 121.223 -0.041 0.000 2.591 102 L HA 0.156 4.496 4.340 -0.000 0.000 0.228 102 L C 0.552 177.296 176.870 -0.209 0.000 1.133 102 L CA 0.026 54.811 54.840 -0.091 0.000 0.880 102 L CB -0.599 41.456 42.059 -0.006 0.000 1.033 102 L HN -0.100 nan 8.230 nan 0.000 0.450 103 R N 0.617 120.873 120.500 -0.407 0.000 3.405 103 R HA -0.190 4.150 4.340 -0.000 0.000 0.258 103 R C -0.334 175.619 176.300 -0.578 0.000 1.030 103 R CA 0.391 55.959 56.100 -0.887 0.000 0.691 103 R CB -1.885 28.158 30.300 -0.429 0.000 1.093 103 R HN 0.419 nan 8.270 nan 0.000 0.448 104 R N 1.736 122.045 120.500 -0.319 0.000 2.248 104 R HA 0.178 4.518 4.340 -0.000 0.000 0.328 104 R C 0.523 177.097 176.300 0.457 0.000 1.067 104 R CA -0.245 55.914 56.100 0.098 0.000 0.924 104 R CB 0.493 30.909 30.300 0.195 0.000 1.013 104 R HN 0.284 nan 8.270 nan 0.000 0.454 105 W N 2.443 123.949 121.300 0.343 0.000 2.594 105 W HA 0.253 4.912 4.660 -0.000 0.000 0.365 105 W C 1.120 177.884 176.519 0.407 0.000 1.196 105 W CA -1.012 56.573 57.345 0.400 0.000 1.258 105 W CB -0.273 29.384 29.460 0.329 0.000 1.405 105 W HN 0.518 nan 8.180 nan 0.000 0.640 106 H N 1.122 120.476 119.070 0.472 0.000 2.289 106 H HA -0.245 4.311 4.556 -0.000 0.000 0.294 106 H C 2.105 177.345 175.328 -0.146 0.000 1.095 106 H CA 3.571 59.756 56.048 0.229 0.000 1.256 106 H CB -0.441 29.469 29.762 0.247 0.000 1.359 106 H HN 0.554 nan 8.280 nan 0.000 0.487 107 A N 1.090 123.653 122.820 -0.427 0.000 1.865 107 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 107 A C -0.089 177.177 177.584 -0.531 0.000 1.191 107 A CA 1.898 53.590 52.037 -0.575 0.000 0.623 107 A CB -1.453 16.959 19.000 -0.979 0.000 0.826 107 A HN 0.435 nan 8.150 nan 0.000 0.444 108 P HA -0.151 nan 4.420 nan 0.000 0.216 108 P C 1.456 178.589 177.300 -0.278 0.000 1.153 108 P CA 1.177 64.046 63.100 -0.386 0.000 0.848 108 P CB -0.193 31.304 31.700 -0.338 0.000 0.787 109 Y N 1.361 121.396 120.300 -0.442 0.000 2.070 109 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 109 Y C 2.069 177.682 175.900 -0.479 0.000 1.148 109 Y CA 1.821 59.587 58.100 -0.556 0.000 1.125 109 Y CB -1.157 36.692 38.460 -1.018 0.000 0.975 109 Y HN -0.187 nan 8.280 nan 0.000 0.492 110 V N -0.814 118.791 119.914 -0.515 0.000 2.626 110 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 110 V C 2.259 178.180 176.094 -0.289 0.000 1.067 110 V CA 2.058 64.094 62.300 -0.441 0.000 1.081 110 V CB -0.922 30.729 31.823 -0.286 0.000 0.686 110 V HN 0.393 nan 8.190 nan 0.000 0.468 111 K N 0.665 120.915 120.400 -0.250 0.000 2.002 111 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 111 K C 1.899 178.405 176.600 -0.156 0.000 1.048 111 K CA 2.268 58.455 56.287 -0.166 0.000 0.930 111 K CB -0.339 32.065 32.500 -0.160 0.000 0.714 111 K HN 0.497 nan 8.250 nan 0.000 0.438 112 D N 0.547 120.824 120.400 -0.205 0.000 2.097 112 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 112 D C 1.791 177.994 176.300 -0.161 0.000 0.989 112 D CA 1.189 55.091 54.000 -0.164 0.000 0.827 112 D CB -0.077 40.616 40.800 -0.177 0.000 0.966 112 D HN 0.254 nan 8.370 nan 0.000 0.456 113 K N 0.398 120.617 120.400 -0.302 0.000 2.097 113 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 113 K C 1.951 178.517 176.600 -0.056 0.000 1.049 113 K CA 1.119 57.258 56.287 -0.245 0.000 0.933 113 K CB -0.022 32.199 32.500 -0.465 0.000 0.717 113 K HN 0.056 nan 8.250 nan 0.000 0.442 114 A N 1.408 124.199 122.820 -0.049 0.000 1.902 114 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 114 A C 1.784 179.453 177.584 0.142 0.000 1.181 114 A CA 1.656 53.746 52.037 0.088 0.000 0.623 114 A CB -0.421 18.604 19.000 0.041 0.000 0.818 114 A HN 0.471 nan 8.150 nan 0.000 0.443 115 E N -0.192 120.049 120.200 0.067 0.000 2.051 115 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 115 E C 1.976 178.672 176.600 0.160 0.000 0.991 115 E CA 1.425 57.872 56.400 0.079 0.000 0.799 115 E CB -0.243 29.469 29.700 0.020 0.000 0.748 115 E HN 0.742 nan 8.360 nan 0.000 0.449 116 E N 0.510 120.809 120.200 0.165 0.000 2.085 116 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 116 E C 1.655 178.461 176.600 0.344 0.000 0.994 116 E CA 1.019 57.560 56.400 0.234 0.000 0.801 116 E CB -0.219 29.594 29.700 0.188 0.000 0.743 116 E HN 0.428 nan 8.360 nan 0.000 0.453 117 W N 1.672 123.017 121.300 0.075 0.000 2.352 117 W HA -0.228 4.432 4.660 -0.000 0.000 0.322 117 W C 2.048 178.614 176.519 0.079 0.000 1.208 117 W CA 0.909 58.294 57.345 0.068 0.000 1.286 117 W CB -0.034 29.443 29.460 0.029 0.000 1.167 117 W HN -0.049 nan 8.180 nan 0.000 0.469 118 R N -0.606 119.929 120.500 0.059 0.000 2.105 118 R HA -0.251 4.089 4.340 -0.000 0.000 0.239 118 R C 2.132 178.427 176.300 -0.009 0.000 1.135 118 R CA 1.924 57.941 56.100 -0.139 0.000 0.967 118 R CB -1.338 28.937 30.300 -0.042 0.000 0.861 118 R HN 0.355 nan 8.270 nan 0.000 0.442 119 Y N 1.988 122.291 120.300 0.005 0.000 2.242 119 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 119 Y C 2.174 178.130 175.900 0.094 0.000 1.137 119 Y CA 1.333 59.461 58.100 0.047 0.000 1.181 119 Y CB -0.491 38.017 38.460 0.080 0.000 0.989 119 Y HN -0.104 nan 8.280 nan 0.000 0.527 120 T N 0.508 115.061 114.554 -0.002 0.000 2.684 120 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 120 T C 1.757 176.335 174.700 -0.203 0.000 1.036 120 T CA 1.722 63.803 62.100 -0.032 0.000 1.148 120 T CB -0.538 68.509 68.868 0.300 0.000 0.863 120 T HN 0.562 nan 8.240 nan 0.000 0.436 121 D N 0.537 120.771 120.400 -0.277 0.000 2.123 121 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 121 D C 2.349 178.494 176.300 -0.258 0.000 0.992 121 D CA 1.129 54.920 54.000 -0.348 0.000 0.833 121 D CB -0.024 40.470 40.800 -0.510 0.000 0.954 121 D HN 0.223 nan 8.370 nan 0.000 0.455 122 R N -0.875 119.508 120.500 -0.195 0.000 2.081 122 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 122 R C 2.348 178.533 176.300 -0.192 0.000 1.131 122 R CA 1.251 57.277 56.100 -0.123 0.000 0.960 122 R CB -0.557 29.757 30.300 0.024 0.000 0.856 122 R HN 0.222 nan 8.270 nan 0.000 0.436 123 F N 0.909 120.546 119.950 -0.522 0.000 2.102 123 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 123 F C 1.584 177.063 175.800 -0.536 0.000 1.105 123 F CA 1.519 59.114 58.000 -0.674 0.000 1.239 123 F CB -0.326 37.882 39.000 -1.321 0.000 0.991 123 F HN -0.059 nan 8.300 nan 0.000 0.474 124 L N -0.016 120.743 121.223 -0.773 0.000 2.017 124 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 124 L C 2.593 179.241 176.870 -0.371 0.000 1.073 124 L CA 1.648 55.978 54.840 -0.850 0.000 0.745 124 L CB -0.959 40.604 42.059 -0.826 0.000 0.894 124 L HN 0.230 nan 8.230 nan 0.000 0.432 125 Q N -0.348 119.312 119.800 -0.234 0.000 2.170 125 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 125 Q C 2.263 178.198 176.000 -0.107 0.000 0.976 125 Q CA 1.421 57.168 55.803 -0.093 0.000 0.858 125 Q CB -0.310 28.375 28.738 -0.089 0.000 0.907 125 Q HN 0.635 nan 8.270 nan 0.000 0.433 126 G N -0.398 108.286 108.800 -0.193 0.000 2.403 126 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 126 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 126 G C 1.141 175.927 174.900 -0.191 0.000 1.154 126 G CA 0.342 45.343 45.100 -0.165 0.000 0.784 126 G HN 0.360 nan 8.290 nan 0.000 0.538 127 Y N 2.692 122.707 120.300 -0.475 0.000 2.163 127 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 127 Y C 3.176 179.000 175.900 -0.127 0.000 1.136 127 Y CA 2.154 60.008 58.100 -0.409 0.000 1.147 127 Y CB -0.074 37.951 38.460 -0.725 0.000 0.987 127 Y HN 0.310 nan 8.280 nan 0.000 0.509 128 S N 0.202 116.029 115.700 0.212 0.000 2.383 128 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 128 S C 2.180 176.761 174.600 -0.032 0.000 1.026 128 S CA 0.830 59.113 58.200 0.138 0.000 0.981 128 S CB -1.040 62.274 63.200 0.190 0.000 0.818 128 S HN 0.494 nan 8.310 nan 0.000 0.472 129 A N 1.564 124.357 122.820 -0.046 0.000 2.015 129 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 129 A C 1.875 179.402 177.584 -0.096 0.000 1.163 129 A CA 1.585 53.583 52.037 -0.065 0.000 0.646 129 A CB -0.753 18.213 19.000 -0.056 0.000 0.806 129 A HN 0.490 nan 8.150 nan 0.000 0.448 130 D N -1.311 119.002 120.400 -0.144 0.000 2.349 130 D HA 0.214 4.853 4.640 -0.000 0.000 0.215 130 D C 1.323 177.507 176.300 -0.194 0.000 1.016 130 D CA 1.004 54.907 54.000 -0.162 0.000 0.870 130 D CB -0.193 40.494 40.800 -0.188 0.000 0.917 130 D HN 0.472 nan 8.370 nan 0.000 0.524 131 G N 1.165 109.840 108.800 -0.209 0.000 2.258 131 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.274 131 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.274 131 G C 0.970 175.718 174.900 -0.253 0.000 1.021 131 G CA 0.734 45.719 45.100 -0.192 0.000 0.798 131 G HN 0.439 nan 8.290 nan 0.000 0.507 132 Q N -1.131 118.386 119.800 -0.472 0.000 2.291 132 Q HA -0.002 4.338 4.340 -0.000 0.000 0.206 132 Q C 2.555 178.390 176.000 -0.275 0.000 0.976 132 Q CA 1.117 56.641 55.803 -0.465 0.000 0.875 132 Q CB -0.059 28.218 28.738 -0.767 0.000 0.927 132 Q HN 0.677 nan 8.270 nan 0.000 0.450 133 I N 1.193 121.634 120.570 -0.215 0.000 2.530 133 I HA -0.272 3.898 4.170 -0.000 0.000 0.257 133 I C 1.818 177.963 176.117 0.047 0.000 1.179 133 I CA 1.309 62.653 61.300 0.074 0.000 1.440 133 I CB -0.059 38.007 38.000 0.109 0.000 1.087 133 I HN 0.037 nan 8.210 nan 0.000 0.440 134 R N 0.425 120.918 120.500 -0.013 0.000 2.091 134 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 134 R C 1.965 178.284 176.300 0.031 0.000 1.136 134 R CA 1.458 57.561 56.100 0.005 0.000 0.959 134 R CB -0.594 29.693 30.300 -0.021 0.000 0.856 134 R HN 0.456 nan 8.270 nan 0.000 0.437 135 A N 0.471 123.307 122.820 0.027 0.000 2.278 135 A HA 0.110 4.430 4.320 -0.000 0.000 0.212 135 A C 0.772 178.408 177.584 0.087 0.000 1.213 135 A CA -0.215 51.848 52.037 0.043 0.000 0.840 135 A CB -0.161 18.849 19.000 0.018 0.000 0.866 135 A HN 0.184 nan 8.150 nan 0.000 0.489 136 M N 1.257 120.934 119.600 0.128 0.000 2.180 136 M HA 0.145 4.625 4.480 -0.000 0.000 0.358 136 M C -0.057 176.374 176.300 0.219 0.000 1.233 136 M CA -0.454 54.963 55.300 0.195 0.000 1.114 136 M CB 0.449 33.202 32.600 0.255 0.000 1.594 136 M HN 0.358 nan 8.290 nan 0.000 0.467 137 N N 5.876 124.741 118.700 0.276 0.000 2.440 137 N HA 0.034 4.773 4.740 -0.000 0.000 0.265 137 N C -2.185 173.515 175.510 0.318 0.000 1.239 137 N CA -0.833 52.404 53.050 0.312 0.000 0.909 137 N CB 1.079 39.846 38.487 0.468 0.000 1.066 137 N HN 0.441 nan 8.380 nan 0.000 0.474 138 P HA -0.072 nan 4.420 nan 0.000 0.216 138 P C 1.058 178.496 177.300 0.230 0.000 1.150 138 P CA 1.371 64.601 63.100 0.216 0.000 0.837 138 P CB 0.253 32.052 31.700 0.163 0.000 0.786 139 T N -1.472 113.228 114.554 0.243 0.000 2.737 139 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 139 T C 1.413 176.292 174.700 0.299 0.000 1.038 139 T CA 0.889 63.135 62.100 0.243 0.000 1.144 139 T CB -0.944 68.081 68.868 0.261 0.000 0.866 139 T HN 0.265 nan 8.240 nan 0.000 0.434 140 W N 2.927 124.278 121.300 0.085 0.000 2.335 140 W HA -0.167 4.493 4.660 -0.000 0.000 0.311 140 W C 2.389 179.044 176.519 0.226 0.000 1.213 140 W CA 1.419 58.769 57.345 0.009 0.000 1.274 140 W CB -0.426 28.811 29.460 -0.372 0.000 1.148 140 W HN 0.171 nan 8.180 nan 0.000 0.498 141 R N 0.528 121.204 120.500 0.295 0.000 2.082 141 R HA -0.190 4.149 4.340 -0.000 0.000 0.234 141 R C 1.814 178.278 176.300 0.274 0.000 1.136 141 R CA 2.404 58.662 56.100 0.263 0.000 0.935 141 R CB -0.717 29.764 30.300 0.302 0.000 0.842 141 R HN 0.018 nan 8.270 nan 0.000 0.430 142 D N -0.528 120.014 120.400 0.237 0.000 2.234 142 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 142 D C 1.533 177.822 176.300 -0.017 0.000 0.962 142 D CA 0.938 55.019 54.000 0.134 0.000 0.855 142 D CB 0.106 40.959 40.800 0.089 0.000 0.951 142 D HN 0.472 nan 8.370 nan 0.000 0.500 143 E N -0.767 119.419 120.200 -0.023 0.000 2.134 143 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 143 E C 1.609 178.040 176.600 -0.282 0.000 0.937 143 E CA 0.022 56.304 56.400 -0.197 0.000 0.874 143 E CB 0.146 29.706 29.700 -0.235 0.000 0.853 143 E HN 0.059 nan 8.360 nan 0.000 0.471 144 F N 0.731 120.618 119.950 -0.105 0.000 2.293 144 F HA -0.055 4.471 4.527 -0.000 0.000 0.297 144 F C 2.083 177.833 175.800 -0.083 0.000 1.089 144 F CA 0.343 58.266 58.000 -0.129 0.000 1.377 144 F CB 0.109 38.634 39.000 -0.792 0.000 1.051 144 F HN 0.136 nan 8.300 nan 0.000 0.511 145 I N -0.277 120.253 120.570 -0.067 0.000 2.385 145 I HA -0.190 3.980 4.170 -0.000 0.000 0.244 145 I C 2.309 178.558 176.117 0.220 0.000 1.089 145 I CA 1.013 62.385 61.300 0.121 0.000 1.410 145 I CB -1.453 36.622 38.000 0.125 0.000 1.117 145 I HN 0.227 nan 8.210 nan 0.000 0.429 146 N N 1.183 119.992 118.700 0.181 0.000 2.120 146 N HA -0.218 4.521 4.740 -0.000 0.000 0.188 146 N C 2.121 177.593 175.510 -0.062 0.000 1.024 146 N CA 1.372 54.471 53.050 0.081 0.000 0.852 146 N CB 0.429 38.804 38.487 -0.186 0.000 1.003 146 N HN 0.309 nan 8.380 nan 0.000 0.424 147 R N -0.924 119.474 120.500 -0.169 0.000 2.048 147 R HA -0.023 4.316 4.340 -0.000 0.000 0.221 147 R C 2.078 178.235 176.300 -0.240 0.000 1.174 147 R CA 0.703 56.601 56.100 -0.337 0.000 0.971 147 R CB -0.387 29.499 30.300 -0.690 0.000 0.863 147 R HN 0.201 nan 8.270 nan 0.000 0.439 148 Y N -0.711 119.692 120.300 0.172 0.000 2.184 148 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 148 Y C 2.292 178.506 175.900 0.523 0.000 1.129 148 Y CA 1.201 59.566 58.100 0.442 0.000 1.144 148 Y CB -0.419 38.297 38.460 0.426 0.000 0.995 148 Y HN 0.329 nan 8.280 nan 0.000 0.513 149 W N 1.059 122.447 121.300 0.147 0.000 2.388 149 W HA -0.118 4.542 4.660 -0.000 0.000 0.294 149 W C 2.067 178.535 176.519 -0.084 0.000 1.212 149 W CA 1.168 58.273 57.345 -0.400 0.000 1.271 149 W CB -0.407 28.702 29.460 -0.584 0.000 1.126 149 W HN 0.164 nan 8.180 nan 0.000 0.535 150 G N 0.836 109.622 108.800 -0.024 0.000 2.440 150 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 150 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 150 G C 1.619 176.460 174.900 -0.099 0.000 1.154 150 G CA 1.523 46.541 45.100 -0.136 0.000 0.767 150 G HN 0.362 nan 8.290 nan 0.000 0.552 151 A N 0.151 122.991 122.820 0.033 0.000 1.972 151 A HA 0.092 4.411 4.320 -0.000 0.000 0.219 151 A C 2.100 179.570 177.584 -0.190 0.000 1.169 151 A CA 1.342 53.416 52.037 0.062 0.000 0.635 151 A CB -0.502 18.593 19.000 0.158 0.000 0.810 151 A HN 0.374 nan 8.150 nan 0.000 0.446 152 F N 1.259 120.941 119.950 -0.445 0.000 2.333 152 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 152 F C 1.781 177.212 175.800 -0.614 0.000 1.083 152 F CA 1.174 58.856 58.000 -0.529 0.000 1.395 152 F CB -0.304 38.453 39.000 -0.405 0.000 1.056 152 F HN 0.290 nan 8.300 nan 0.000 0.529 153 L N -1.397 119.404 121.223 -0.703 0.000 2.079 153 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 153 L C 1.930 178.258 176.870 -0.904 0.000 1.081 153 L CA 1.843 56.188 54.840 -0.825 0.000 0.752 153 L CB -2.078 39.499 42.059 -0.803 0.000 0.896 153 L HN 0.001 nan 8.230 nan 0.000 0.433 154 F N 0.752 120.157 119.950 -0.910 0.000 2.293 154 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 154 F C 2.639 177.740 175.800 -1.164 0.000 1.086 154 F CA 1.546 58.893 58.000 -1.088 0.000 1.375 154 F CB -0.903 37.022 39.000 -1.793 0.000 1.045 154 F HN 0.370 nan 8.300 nan 0.000 0.516 155 N N 0.696 118.678 118.700 -1.197 0.000 2.106 155 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 155 N C 1.743 176.987 175.510 -0.443 0.000 1.029 155 N CA 1.452 54.096 53.050 -0.675 0.000 0.848 155 N CB -0.009 38.203 38.487 -0.459 0.000 1.007 155 N HN 0.189 nan 8.380 nan 0.000 0.423 156 E N 0.173 119.975 120.200 -0.663 0.000 2.077 156 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 156 E C 1.772 178.236 176.600 -0.227 0.000 0.989 156 E CA 0.702 56.858 56.400 -0.407 0.000 0.800 156 E CB -0.760 28.663 29.700 -0.462 0.000 0.746 156 E HN 0.523 nan 8.360 nan 0.000 0.452 157 Y N 1.479 121.535 120.300 -0.407 0.000 2.181 157 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 157 Y C 2.364 178.145 175.900 -0.199 0.000 1.146 157 Y CA 1.892 59.819 58.100 -0.289 0.000 1.164 157 Y CB -0.674 37.540 38.460 -0.410 0.000 0.982 157 Y HN 0.036 nan 8.280 nan 0.000 0.515 158 G N 0.182 108.839 108.800 -0.237 0.000 2.422 158 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 158 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 158 G C 1.683 176.366 174.900 -0.362 0.000 1.146 158 G CA 1.114 46.044 45.100 -0.284 0.000 0.769 158 G HN 0.454 nan 8.290 nan 0.000 0.547 159 L N -0.464 120.652 121.223 -0.179 0.000 2.141 159 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 159 L C 2.557 179.411 176.870 -0.027 0.000 1.094 159 L CA 0.865 55.648 54.840 -0.096 0.000 0.763 159 L CB -0.451 41.617 42.059 0.015 0.000 0.908 159 L HN 0.307 nan 8.230 nan 0.000 0.437 160 F N 1.492 121.287 119.950 -0.258 0.000 2.075 160 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 160 F C 2.043 177.648 175.800 -0.326 0.000 1.113 160 F CA 1.954 59.801 58.000 -0.256 0.000 1.218 160 F CB -0.679 38.098 39.000 -0.371 0.000 0.984 160 F HN 0.037 nan 8.300 nan 0.000 0.472 161 N N 0.266 118.243 118.700 -1.205 0.000 2.272 161 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 161 N C 1.914 176.757 175.510 -1.111 0.000 1.014 161 N CA 0.954 53.067 53.050 -1.563 0.000 0.870 161 N CB -0.346 36.730 38.487 -2.351 0.000 0.975 161 N HN 0.460 nan 8.380 nan 0.000 0.433 162 A N 0.117 122.483 122.820 -0.756 0.000 2.070 162 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 162 A C 1.237 178.618 177.584 -0.340 0.000 1.159 162 A CA 1.345 53.139 52.037 -0.405 0.000 0.656 162 A CB -0.584 18.216 19.000 -0.333 0.000 0.800 162 A HN 0.385 nan 8.150 nan 0.000 0.453 163 H N -0.350 118.525 119.070 -0.325 0.000 2.548 163 H HA 0.019 4.575 4.556 -0.000 0.000 0.268 163 H C 2.445 177.651 175.328 -0.203 0.000 0.975 163 H CA 0.896 56.841 56.048 -0.172 0.000 1.195 163 H CB 0.036 29.743 29.762 -0.093 0.000 1.397 163 H HN 0.663 nan 8.280 nan 0.000 0.572 164 S N 0.155 115.725 115.700 -0.217 0.000 2.383 164 S HA -0.315 4.155 4.470 -0.000 0.000 0.229 164 S C 2.066 176.618 174.600 -0.080 0.000 1.030 164 S CA 1.646 59.741 58.200 -0.175 0.000 1.002 164 S CB -0.093 62.983 63.200 -0.207 0.000 0.829 164 S HN 0.589 nan 8.310 nan 0.000 0.467 165 Q N 1.028 120.793 119.800 -0.057 0.000 2.123 165 Q HA 0.054 4.394 4.340 -0.000 0.000 0.199 165 Q C 2.239 178.238 176.000 -0.001 0.000 0.966 165 Q CA 1.205 56.997 55.803 -0.018 0.000 0.845 165 Q CB -0.775 27.956 28.738 -0.012 0.000 0.907 165 Q HN 0.718 nan 8.270 nan 0.000 0.439 166 G N 0.148 108.965 108.800 0.027 0.000 2.422 166 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 166 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 166 G C 1.395 176.211 174.900 -0.141 0.000 1.140 166 G CA 0.679 45.793 45.100 0.024 0.000 0.775 166 G HN 0.452 nan 8.290 nan 0.000 0.545 167 A N 0.641 123.409 122.820 -0.086 0.000 2.019 167 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 167 A C 2.298 179.821 177.584 -0.102 0.000 1.164 167 A CA 2.025 53.995 52.037 -0.112 0.000 0.644 167 A CB -0.252 18.706 19.000 -0.071 0.000 0.805 167 A HN 0.347 nan 8.150 nan 0.000 0.449 168 R N -0.230 120.225 120.500 -0.075 0.000 2.112 168 R HA 0.058 4.398 4.340 -0.000 0.000 0.216 168 R C 1.271 177.582 176.300 0.018 0.000 1.080 168 R CA 1.452 57.536 56.100 -0.027 0.000 0.996 168 R CB -0.114 30.169 30.300 -0.029 0.000 0.902 168 R HN 0.376 nan 8.270 nan 0.000 0.449 169 E N 0.613 120.726 120.200 -0.145 0.000 2.472 169 E HA 0.239 4.589 4.350 -0.000 0.000 0.196 169 E C -0.001 176.001 176.600 -0.998 0.000 1.033 169 E CA 0.461 56.689 56.400 -0.287 0.000 0.886 169 E CB 0.336 29.917 29.700 -0.197 0.000 0.944 169 E HN 0.340 nan 8.360 nan 0.000 0.492 170 A N 1.579 123.653 122.820 -1.243 0.000 2.584 170 A HA -0.026 4.293 4.320 -0.000 0.000 0.239 170 A C 0.944 177.639 177.584 -1.482 0.000 1.043 170 A CA 0.253 51.166 52.037 -1.874 0.000 0.756 170 A CB -0.060 18.298 19.000 -1.071 0.000 0.963 170 A HN 0.246 nan 8.150 nan 0.000 0.511 171 L N 2.351 122.663 121.223 -1.518 0.000 2.672 171 L HA 0.155 4.495 4.340 -0.000 0.000 0.236 171 L C 0.703 176.997 176.870 -0.960 0.000 1.186 171 L CA 0.653 54.812 54.840 -1.134 0.000 0.977 171 L CB -1.203 40.044 42.059 -1.353 0.000 1.203 171 L HN 0.887 nan 8.230 nan 0.000 0.448 172 S N -3.610 111.546 115.700 -0.906 0.000 2.597 172 S HA 0.128 4.597 4.470 -0.000 0.000 0.274 172 S C -0.079 174.182 174.600 -0.565 0.000 1.132 172 S CA -0.559 57.131 58.200 -0.849 0.000 0.835 172 S CB 1.100 63.726 63.200 -0.956 0.000 1.092 172 S HN 0.176 nan 8.310 nan 0.000 0.457 173 D N 1.586 121.774 120.400 -0.353 0.000 2.097 173 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 173 D C 2.180 178.348 176.300 -0.219 0.000 0.984 173 D CA 1.575 55.427 54.000 -0.248 0.000 0.826 173 D CB -0.844 39.882 40.800 -0.125 0.000 0.973 173 D HN 0.672 nan 8.370 nan 0.000 0.460 174 V N 0.016 119.842 119.914 -0.146 0.000 2.332 174 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 174 V C 2.495 178.597 176.094 0.014 0.000 1.055 174 V CA 2.369 64.647 62.300 -0.038 0.000 1.038 174 V CB -1.910 29.933 31.823 0.033 0.000 0.651 174 V HN 0.469 nan 8.190 nan 0.000 0.450 175 T N -0.577 113.928 114.554 -0.081 0.000 2.812 175 T HA -0.211 4.139 4.350 -0.000 0.000 0.264 175 T C 2.055 176.541 174.700 -0.355 0.000 1.042 175 T CA 1.487 63.472 62.100 -0.191 0.000 1.140 175 T CB -0.528 68.260 68.868 -0.133 0.000 0.870 175 T HN 0.587 nan 8.240 nan 0.000 0.445 176 R N 0.908 121.167 120.500 -0.403 0.000 2.083 176 R HA -0.065 4.274 4.340 -0.000 0.000 0.237 176 R C 2.265 178.293 176.300 -0.454 0.000 1.137 176 R CA 1.605 57.451 56.100 -0.424 0.000 0.951 176 R CB -0.784 29.270 30.300 -0.410 0.000 0.851 176 R HN 0.339 nan 8.270 nan 0.000 0.434 177 V N 0.553 120.188 119.914 -0.465 0.000 2.343 177 V HA -0.218 3.901 4.120 -0.000 0.000 0.247 177 V C 2.336 177.857 176.094 -0.954 0.000 1.051 177 V CA 2.118 63.997 62.300 -0.702 0.000 1.036 177 V CB -0.360 31.150 31.823 -0.521 0.000 0.654 177 V HN 0.404 nan 8.190 nan 0.000 0.451 178 S N -0.071 115.213 115.700 -0.692 0.000 2.356 178 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 178 S C 1.900 175.597 174.600 -1.505 0.000 1.032 178 S CA 1.528 59.175 58.200 -0.923 0.000 1.005 178 S CB -0.408 62.374 63.200 -0.696 0.000 0.867 178 S HN 0.351 nan 8.310 nan 0.000 0.449 179 L N 1.566 122.087 121.223 -1.171 0.000 2.012 179 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 179 L C 2.571 179.273 176.870 -0.279 0.000 1.073 179 L CA 1.816 56.279 54.840 -0.628 0.000 0.748 179 L CB -0.960 40.965 42.059 -0.223 0.000 0.891 179 L HN 0.313 nan 8.230 nan 0.000 0.431 180 A N -1.207 121.400 122.820 -0.355 0.000 1.908 180 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 180 A C 2.294 179.865 177.584 -0.021 0.000 1.181 180 A CA 1.730 53.654 52.037 -0.188 0.000 0.627 180 A CB -0.995 17.835 19.000 -0.283 0.000 0.818 180 A HN 0.458 nan 8.150 nan 0.000 0.445 181 F N -2.069 117.652 119.950 -0.381 0.000 2.325 181 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 181 F C 2.215 178.008 175.800 -0.011 0.000 1.090 181 F CA -0.089 57.677 58.000 -0.390 0.000 1.392 181 F CB -0.179 38.429 39.000 -0.653 0.000 1.053 181 F HN 0.356 nan 8.300 nan 0.000 0.521 182 W N 0.573 121.915 121.300 0.070 0.000 2.409 182 W HA 0.025 4.684 4.660 -0.000 0.000 0.299 182 W C 2.497 178.922 176.519 -0.155 0.000 1.203 182 W CA 1.013 58.349 57.345 -0.014 0.000 1.298 182 W CB -1.716 27.723 29.460 -0.035 0.000 1.127 182 W HN -0.054 nan 8.180 nan 0.000 0.528 183 G N -0.707 107.969 108.800 -0.206 0.000 2.403 183 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 183 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 183 G C 1.446 176.492 174.900 0.243 0.000 1.154 183 G CA 0.421 45.321 45.100 -0.334 0.000 0.784 183 G HN 0.108 nan 8.290 nan 0.000 0.538 184 F N 1.742 121.763 119.950 0.119 0.000 2.186 184 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 184 F C 2.096 177.915 175.800 0.033 0.000 1.090 184 F CA 1.294 59.358 58.000 0.107 0.000 1.307 184 F CB -0.022 39.074 39.000 0.160 0.000 1.019 184 F HN 0.081 nan 8.300 nan 0.000 0.489 185 D N -0.233 120.264 120.400 0.162 0.000 2.178 185 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 185 D C 2.214 178.550 176.300 0.060 0.000 0.974 185 D CA 0.824 54.833 54.000 0.015 0.000 0.841 185 D CB -0.049 40.777 40.800 0.044 0.000 0.953 185 D HN 0.052 nan 8.370 nan 0.000 0.478 186 K N 0.397 120.841 120.400 0.074 0.000 2.057 186 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 186 K C 2.193 178.720 176.600 -0.122 0.000 1.050 186 K CA 0.237 56.552 56.287 0.047 0.000 0.935 186 K CB -0.428 32.135 32.500 0.104 0.000 0.715 186 K HN 0.284 nan 8.250 nan 0.000 0.439 187 I N 1.148 121.533 120.570 -0.308 0.000 2.439 187 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 187 I C 1.902 177.729 176.117 -0.483 0.000 1.139 187 I CA 1.257 62.204 61.300 -0.588 0.000 1.438 187 I CB -0.032 37.207 38.000 -1.269 0.000 1.085 187 I HN 0.063 nan 8.210 nan 0.000 0.427 188 D N 1.218 121.352 120.400 -0.444 0.000 2.097 188 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 188 D C 2.095 178.292 176.300 -0.172 0.000 0.989 188 D CA 1.756 55.550 54.000 -0.343 0.000 0.827 188 D CB -0.205 40.439 40.800 -0.260 0.000 0.966 188 D HN 0.445 nan 8.370 nan 0.000 0.456 189 I N 0.551 121.082 120.570 -0.065 0.000 2.208 189 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 189 I C 2.531 178.530 176.117 -0.197 0.000 1.097 189 I CA 1.122 62.397 61.300 -0.043 0.000 1.363 189 I CB -0.342 37.678 38.000 0.034 0.000 1.051 189 I HN 0.019 nan 8.210 nan 0.000 0.413 190 A N 0.270 122.917 122.820 -0.289 0.000 1.933 190 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 190 A C 2.240 179.581 177.584 -0.405 0.000 1.175 190 A CA 1.585 53.376 52.037 -0.411 0.000 0.628 190 A CB -0.569 18.186 19.000 -0.407 0.000 0.814 190 A HN 0.505 nan 8.150 nan 0.000 0.444 191 Q N -1.259 118.330 119.800 -0.351 0.000 2.230 191 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 191 Q C 1.909 177.746 176.000 -0.271 0.000 0.963 191 Q CA 0.995 56.603 55.803 -0.325 0.000 0.866 191 Q CB -0.155 28.380 28.738 -0.338 0.000 0.931 191 Q HN 0.536 nan 8.270 nan 0.000 0.452 192 M N -0.151 119.312 119.600 -0.229 0.000 2.349 192 M HA -0.029 4.450 4.480 -0.000 0.000 0.266 192 M C 1.982 178.036 176.300 -0.409 0.000 1.076 192 M CA 1.110 56.279 55.300 -0.220 0.000 1.126 192 M CB -0.347 32.271 32.600 0.031 0.000 1.392 192 M HN 0.255 nan 8.290 nan 0.000 0.440 193 I N -0.072 120.293 120.570 -0.341 0.000 2.252 193 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 193 I C 2.590 178.513 176.117 -0.323 0.000 1.102 193 I CA 1.098 62.167 61.300 -0.385 0.000 1.385 193 I CB -0.330 37.270 38.000 -0.668 0.000 1.064 193 I HN 0.261 nan 8.210 nan 0.000 0.414 194 Q N 1.316 120.925 119.800 -0.318 0.000 2.079 194 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 194 Q C 2.088 177.993 176.000 -0.158 0.000 0.974 194 Q CA 1.614 57.280 55.803 -0.229 0.000 0.840 194 Q CB -0.474 28.111 28.738 -0.256 0.000 0.898 194 Q HN 0.467 nan 8.270 nan 0.000 0.430 195 L N 0.520 121.626 121.223 -0.195 0.000 2.042 195 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 195 L C 2.339 179.138 176.870 -0.119 0.000 1.076 195 L CA 2.339 57.109 54.840 -0.116 0.000 0.749 195 L CB -0.442 41.563 42.059 -0.089 0.000 0.893 195 L HN 0.446 nan 8.230 nan 0.000 0.432 196 E N -0.558 119.441 120.200 -0.334 0.000 2.051 196 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 196 E C 2.312 178.922 176.600 0.016 0.000 0.991 196 E CA 1.275 57.550 56.400 -0.209 0.000 0.799 196 E CB -0.073 29.445 29.700 -0.303 0.000 0.748 196 E HN 0.470 nan 8.360 nan 0.000 0.449 197 R N -0.347 120.169 120.500 0.027 0.000 2.081 197 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 197 R C 2.553 178.942 176.300 0.148 0.000 1.131 197 R CA 1.150 57.350 56.100 0.168 0.000 0.960 197 R CB -0.505 29.916 30.300 0.202 0.000 0.856 197 R HN 0.279 nan 8.270 nan 0.000 0.436 198 G N 0.495 109.352 108.800 0.094 0.000 2.432 198 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 198 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 198 G C 1.202 176.164 174.900 0.104 0.000 1.135 198 G CA 0.253 45.410 45.100 0.096 0.000 0.767 198 G HN 0.263 nan 8.290 nan 0.000 0.550 199 F N 1.135 121.056 119.950 -0.049 0.000 2.146 199 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 199 F C 2.373 178.100 175.800 -0.122 0.000 1.096 199 F CA 0.891 58.855 58.000 -0.059 0.000 1.275 199 F CB -0.224 38.749 39.000 -0.043 0.000 1.008 199 F HN 0.033 nan 8.300 nan 0.000 0.480 200 L N 0.037 121.098 121.223 -0.271 0.000 2.083 200 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 200 L C 2.726 179.293 176.870 -0.504 0.000 1.083 200 L CA 1.136 55.597 54.840 -0.631 0.000 0.752 200 L CB -1.115 40.210 42.059 -1.223 0.000 0.899 200 L HN 0.251 nan 8.230 nan 0.000 0.433 201 A N -0.319 122.393 122.820 -0.180 0.000 2.070 201 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 201 A C 2.282 179.846 177.584 -0.033 0.000 1.159 201 A CA 1.389 53.480 52.037 0.089 0.000 0.656 201 A CB -0.238 18.882 19.000 0.200 0.000 0.800 201 A HN 0.340 nan 8.150 nan 0.000 0.453 202 K N -0.563 119.750 120.400 -0.145 0.000 2.262 202 K HA 0.129 4.449 4.320 -0.000 0.000 0.200 202 K C 1.488 177.959 176.600 -0.215 0.000 1.049 202 K CA 1.289 57.483 56.287 -0.154 0.000 0.979 202 K CB -0.051 32.358 32.500 -0.151 0.000 0.773 202 K HN 0.781 nan 8.250 nan 0.000 0.474 203 I N -2.746 117.618 120.570 -0.343 0.000 4.018 203 I HA 0.163 4.333 4.170 -0.000 0.000 0.337 203 I C -0.274 175.738 176.117 -0.175 0.000 1.327 203 I CA -0.319 60.809 61.300 -0.286 0.000 1.100 203 I CB 0.956 38.704 38.000 -0.419 0.000 1.025 203 I HN -0.334 nan 8.210 nan 0.000 0.396 204 V N 3.193 123.020 119.914 -0.145 0.000 2.376 204 V HA 0.444 4.564 4.120 -0.000 0.000 0.287 204 V C -2.458 173.657 176.094 0.036 0.000 1.015 204 V CA -1.510 60.765 62.300 -0.043 0.000 0.834 204 V CB 1.181 32.976 31.823 -0.046 0.000 1.001 204 V HN 0.045 nan 8.190 nan 0.000 0.428 205 P HA 0.295 nan 4.420 nan 0.000 0.265 205 P C 0.991 178.334 177.300 0.071 0.000 1.222 205 P CA 1.125 64.249 63.100 0.040 0.000 0.767 205 P CB 0.644 32.358 31.700 0.023 0.000 0.801 206 G N 2.739 111.583 108.800 0.073 0.000 2.194 206 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 206 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 206 G C -0.054 174.895 174.900 0.083 0.000 0.987 206 G CA -0.659 44.478 45.100 0.063 0.000 0.635 206 G HN 0.502 nan 8.290 nan 0.000 0.520 207 F N 2.712 122.653 119.950 -0.014 0.000 2.472 207 F HA 0.519 5.045 4.527 -0.000 0.000 0.364 207 F C 0.281 176.070 175.800 -0.018 0.000 1.090 207 F CA -0.651 57.342 58.000 -0.013 0.000 1.188 207 F CB 0.861 39.853 39.000 -0.012 0.000 1.105 207 F HN 0.028 nan 8.300 nan 0.000 0.536 208 D N 5.312 125.562 120.400 -0.251 0.000 2.313 208 D HA 0.049 4.689 4.640 -0.000 0.000 0.239 208 D C 0.653 176.891 176.300 -0.104 0.000 1.142 208 D CA -0.211 53.711 54.000 -0.131 0.000 0.847 208 D CB 1.056 41.757 40.800 -0.165 0.000 1.082 208 D HN 0.776 nan 8.370 nan 0.000 0.480 209 E N 1.497 121.731 120.200 0.056 0.000 2.502 209 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 209 E C 0.591 177.196 176.600 0.008 0.000 1.062 209 E CA -0.374 56.080 56.400 0.090 0.000 0.867 209 E CB 0.165 29.930 29.700 0.109 0.000 0.888 209 E HN 0.159 nan 8.360 nan 0.000 0.510 210 S N 1.057 116.741 115.700 -0.027 0.000 2.558 210 S HA -0.032 4.438 4.470 -0.000 0.000 0.288 210 S C 1.218 175.796 174.600 -0.037 0.000 1.318 210 S CA 0.329 58.508 58.200 -0.034 0.000 1.056 210 S CB 0.925 64.099 63.200 -0.044 0.000 0.853 210 S HN 0.409 nan 8.310 nan 0.000 0.505 211 T N 2.620 117.164 114.554 -0.017 0.000 3.148 211 T HA 0.200 4.550 4.350 -0.000 0.000 0.253 211 T C 1.858 176.572 174.700 0.025 0.000 1.134 211 T CA 0.489 62.603 62.100 0.023 0.000 1.051 211 T CB -0.385 68.524 68.868 0.070 0.000 0.959 211 T HN 0.723 nan 8.240 nan 0.000 0.525 212 A N 1.663 124.472 122.820 -0.018 0.000 1.903 212 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 212 A C 2.514 180.059 177.584 -0.064 0.000 1.191 212 A CA 2.021 54.035 52.037 -0.039 0.000 0.638 212 A CB -1.247 17.726 19.000 -0.046 0.000 0.823 212 A HN 0.432 nan 8.150 nan 0.000 0.451 213 V N 0.246 120.111 119.914 -0.082 0.000 2.270 213 V HA -0.142 3.977 4.120 -0.000 0.000 0.245 213 V C -0.081 175.950 176.094 -0.105 0.000 1.043 213 V CA 2.401 64.636 62.300 -0.110 0.000 1.014 213 V CB -1.511 30.221 31.823 -0.151 0.000 0.645 213 V HN 0.390 nan 8.190 nan 0.000 0.447 214 P HA -0.161 nan 4.420 nan 0.000 0.216 214 P C 1.668 178.924 177.300 -0.073 0.000 1.153 214 P CA 1.422 64.512 63.100 -0.016 0.000 0.848 214 P CB 0.006 31.753 31.700 0.079 0.000 0.787 215 K N -0.176 120.121 120.400 -0.172 0.000 2.057 215 K HA -0.092 4.227 4.320 -0.000 0.000 0.207 215 K C 1.986 178.415 176.600 -0.284 0.000 1.049 215 K CA 1.414 57.355 56.287 -0.577 0.000 0.931 215 K CB -0.572 31.709 32.500 -0.365 0.000 0.714 215 K HN -0.047 nan 8.250 nan 0.000 0.440 216 A N 0.831 123.563 122.820 -0.147 0.000 1.969 216 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 216 A C 1.927 179.477 177.584 -0.056 0.000 1.169 216 A CA 1.726 53.706 52.037 -0.094 0.000 0.635 216 A CB -0.452 18.502 19.000 -0.078 0.000 0.810 216 A HN 0.451 nan 8.150 nan 0.000 0.445 217 E N -0.489 119.690 120.200 -0.036 0.000 2.072 217 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 217 E C 1.819 178.517 176.600 0.164 0.000 0.985 217 E CA 1.371 57.803 56.400 0.052 0.000 0.801 217 E CB -0.453 29.265 29.700 0.029 0.000 0.750 217 E HN 0.731 nan 8.360 nan 0.000 0.452 218 W N 1.083 122.309 121.300 -0.123 0.000 2.379 218 W HA -0.177 4.483 4.660 -0.000 0.000 0.307 218 W C 1.788 178.248 176.519 -0.098 0.000 1.200 218 W CA 2.625 59.892 57.345 -0.131 0.000 1.297 218 W CB -0.575 28.638 29.460 -0.411 0.000 1.140 218 W HN 0.278 nan 8.180 nan 0.000 0.507 219 T N -1.428 113.040 114.554 -0.142 0.000 2.985 219 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 219 T C 0.939 175.543 174.700 -0.160 0.000 1.076 219 T CA 1.531 63.506 62.100 -0.208 0.000 1.135 219 T CB -0.453 68.352 68.868 -0.105 0.000 0.890 219 T HN 0.142 nan 8.240 nan 0.000 0.480 220 N N 0.359 119.001 118.700 -0.096 0.000 2.145 220 N HA 0.339 5.079 4.740 -0.000 0.000 0.219 220 N C 0.840 176.331 175.510 -0.033 0.000 1.266 220 N CA 0.022 53.032 53.050 -0.067 0.000 0.902 220 N CB 0.699 39.155 38.487 -0.052 0.000 1.078 220 N HN 0.501 nan 8.380 nan 0.000 0.513 221 G N 0.155 108.958 108.800 0.005 0.000 2.653 221 G HA2 0.073 4.032 3.960 -0.000 0.000 0.265 221 G HA3 0.073 4.032 3.960 -0.000 0.000 0.265 221 G C 0.540 175.464 174.900 0.041 0.000 1.237 221 G CA -0.142 44.991 45.100 0.055 0.000 0.946 221 G HN -0.018 nan 8.290 nan 0.000 0.522 222 E N -0.683 119.546 120.200 0.048 0.000 2.162 222 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 222 E C 2.911 179.522 176.600 0.018 0.000 0.953 222 E CA 0.197 56.607 56.400 0.017 0.000 0.849 222 E CB -0.461 29.239 29.700 0.000 0.000 0.810 222 E HN 0.203 nan 8.360 nan 0.000 0.470 223 V N 0.794 120.709 119.914 0.001 0.000 2.317 223 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 223 V C 1.492 177.558 176.094 -0.048 0.000 1.065 223 V CA 1.840 64.066 62.300 -0.123 0.000 1.049 223 V CB -0.498 31.157 31.823 -0.279 0.000 0.651 223 V HN 0.302 nan 8.190 nan 0.000 0.450 224 Y N -1.304 119.129 120.300 0.223 0.000 2.555 224 Y HA 0.209 4.759 4.550 -0.000 0.000 0.259 224 Y C 1.915 177.771 175.900 -0.074 0.000 1.179 224 Y CA -0.084 58.157 58.100 0.235 0.000 1.230 224 Y CB 0.113 38.831 38.460 0.429 0.000 1.146 224 Y HN 0.118 nan 8.280 nan 0.000 0.526 225 K N 0.367 120.789 120.400 0.036 0.000 1.987 225 K HA -0.201 4.118 4.320 -0.000 0.000 0.216 225 K C 2.007 178.536 176.600 -0.118 0.000 1.051 225 K CA 2.145 58.378 56.287 -0.090 0.000 0.942 225 K CB -0.176 32.290 32.500 -0.056 0.000 0.722 225 K HN 0.140 nan 8.250 nan 0.000 0.444 226 S N 0.273 115.939 115.700 -0.056 0.000 2.399 226 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 226 S C 1.899 176.444 174.600 -0.091 0.000 1.022 226 S CA 0.981 59.143 58.200 -0.063 0.000 0.983 226 S CB -0.215 62.967 63.200 -0.030 0.000 0.803 226 S HN 0.523 nan 8.310 nan 0.000 0.480 227 A N 1.984 124.747 122.820 -0.095 0.000 1.877 227 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 227 A C 2.074 179.628 177.584 -0.050 0.000 1.186 227 A CA 1.727 53.700 52.037 -0.107 0.000 0.620 227 A CB -0.568 18.463 19.000 0.051 0.000 0.822 227 A HN 0.464 nan 8.150 nan 0.000 0.443 228 R N -0.288 120.011 120.500 -0.334 0.000 2.096 228 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 228 R C 1.914 178.097 176.300 -0.195 0.000 1.127 228 R CA 1.415 57.193 56.100 -0.537 0.000 0.968 228 R CB -0.396 29.204 30.300 -1.167 0.000 0.861 228 R HN 0.531 nan 8.270 nan 0.000 0.440 229 L N 0.143 121.264 121.223 -0.170 0.000 2.093 229 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 229 L C 2.709 179.553 176.870 -0.043 0.000 1.085 229 L CA 1.211 55.995 54.840 -0.093 0.000 0.755 229 L CB -0.576 41.435 42.059 -0.079 0.000 0.904 229 L HN 0.314 nan 8.230 nan 0.000 0.435 230 A N -0.141 122.634 122.820 -0.076 0.000 1.873 230 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 230 A C 2.342 179.792 177.584 -0.223 0.000 1.186 230 A CA 1.623 53.602 52.037 -0.097 0.000 0.616 230 A CB -0.798 18.043 19.000 -0.265 0.000 0.823 230 A HN 0.163 nan 8.150 nan 0.000 0.442 231 V N 0.373 120.143 119.914 -0.240 0.000 2.343 231 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 231 V C 2.385 178.524 176.094 0.074 0.000 1.051 231 V CA 2.324 64.561 62.300 -0.105 0.000 1.036 231 V CB -0.941 30.997 31.823 0.193 0.000 0.654 231 V HN 0.644 nan 8.190 nan 0.000 0.451 232 E N 0.261 120.517 120.200 0.094 0.000 2.110 232 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 232 E C 2.306 178.907 176.600 0.001 0.000 0.988 232 E CA 1.206 57.641 56.400 0.057 0.000 0.804 232 E CB -0.436 29.256 29.700 -0.014 0.000 0.745 232 E HN 0.666 nan 8.360 nan 0.000 0.458 233 G N 1.284 110.111 108.800 0.046 0.000 2.404 233 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 233 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 233 G C 1.584 176.545 174.900 0.102 0.000 1.189 233 G CA 0.271 45.465 45.100 0.156 0.000 0.789 233 G HN 0.071 nan 8.290 nan 0.000 0.533 234 L N -0.930 120.185 121.223 -0.179 0.000 2.079 234 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 234 L C 2.629 179.385 176.870 -0.189 0.000 1.081 234 L CA 1.235 55.775 54.840 -0.499 0.000 0.752 234 L CB -0.291 41.337 42.059 -0.718 0.000 0.896 234 L HN 0.466 nan 8.230 nan 0.000 0.433 235 W N 0.608 121.743 121.300 -0.274 0.000 2.452 235 W HA -0.114 4.546 4.660 -0.000 0.000 0.313 235 W C 2.228 178.607 176.519 -0.234 0.000 1.176 235 W CA 1.116 58.316 57.345 -0.242 0.000 1.350 235 W CB -0.284 29.066 29.460 -0.185 0.000 1.148 235 W HN 0.060 nan 8.180 nan 0.000 0.498 236 Q N -0.063 119.599 119.800 -0.231 0.000 2.319 236 Q HA 0.070 4.410 4.340 -0.000 0.000 0.209 236 Q C 1.264 177.112 176.000 -0.253 0.000 0.884 236 Q CA 0.607 56.167 55.803 -0.406 0.000 0.938 236 Q CB 0.528 28.899 28.738 -0.612 0.000 1.098 236 Q HN 0.531 nan 8.270 nan 0.000 0.517 237 E N 0.054 120.202 120.200 -0.086 0.000 2.498 237 E HA 0.123 4.473 4.350 -0.000 0.000 0.203 237 E C -0.298 176.400 176.600 0.164 0.000 1.013 237 E CA -0.023 56.423 56.400 0.075 0.000 0.927 237 E CB 1.319 31.089 29.700 0.117 0.000 1.012 237 E HN -0.094 nan 8.360 nan 0.000 0.482 238 V N 1.579 121.510 119.914 0.029 0.000 2.370 238 V HA 0.156 4.276 4.120 -0.000 0.000 0.283 238 V C -0.208 175.864 176.094 -0.036 0.000 1.023 238 V CA -0.236 62.104 62.300 0.065 0.000 0.857 238 V CB 0.849 32.643 31.823 -0.049 0.000 0.985 238 V HN 0.149 nan 8.190 nan 0.000 0.443 239 F N 0.779 120.730 119.950 0.002 0.000 2.721 239 F HA 0.258 4.785 4.527 -0.000 0.000 0.301 239 F C 1.160 176.985 175.800 0.042 0.000 1.096 239 F CA -0.303 57.710 58.000 0.022 0.000 1.308 239 F CB 0.413 39.427 39.000 0.024 0.000 1.086 239 F HN 0.437 nan 8.300 nan 0.000 0.587 240 D N 1.021 121.509 120.400 0.146 0.000 2.339 240 D HA -0.053 4.587 4.640 -0.000 0.000 0.241 240 D C 1.303 177.585 176.300 -0.030 0.000 1.183 240 D CA -0.416 53.615 54.000 0.052 0.000 0.859 240 D CB 0.501 41.288 40.800 -0.021 0.000 1.067 240 D HN 0.321 nan 8.370 nan 0.000 0.484 241 W N 4.520 125.819 121.300 -0.001 0.000 2.364 241 W HA -0.166 4.494 4.660 -0.000 0.000 0.281 241 W C 0.606 177.136 176.519 0.018 0.000 1.219 241 W CA 0.154 57.483 57.345 -0.026 0.000 1.220 241 W CB -0.813 28.628 29.460 -0.032 0.000 1.127 241 W HN 0.298 nan 8.180 nan 0.000 0.556 242 N N 1.201 119.593 118.700 -0.515 0.000 2.251 242 N HA -0.159 4.581 4.740 -0.000 0.000 0.181 242 N C 1.774 177.116 175.510 -0.280 0.000 1.019 242 N CA 1.542 54.452 53.050 -0.233 0.000 0.862 242 N CB -0.590 37.796 38.487 -0.168 0.000 0.992 242 N HN 0.385 nan 8.380 nan 0.000 0.429 243 E N 0.854 120.574 120.200 -0.799 0.000 2.118 243 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 243 E C 1.860 178.067 176.600 -0.656 0.000 0.992 243 E CA 1.061 56.573 56.400 -1.480 0.000 0.804 243 E CB 0.030 28.814 29.700 -1.528 0.000 0.741 243 E HN 0.116 nan 8.360 nan 0.000 0.458 244 S N -0.233 115.216 115.700 -0.417 0.000 2.344 244 S HA -0.169 4.300 4.470 -0.000 0.000 0.217 244 S C 2.089 176.510 174.600 -0.297 0.000 1.033 244 S CA 1.544 59.532 58.200 -0.354 0.000 1.017 244 S CB -0.422 62.633 63.200 -0.241 0.000 0.941 244 S HN 0.443 nan 8.310 nan 0.000 0.430 245 A N 0.615 123.379 122.820 -0.093 0.000 1.883 245 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 245 A C 2.069 179.683 177.584 0.051 0.000 1.186 245 A CA 1.833 53.950 52.037 0.134 0.000 0.624 245 A CB -1.200 18.129 19.000 0.549 0.000 0.822 245 A HN 0.704 nan 8.150 nan 0.000 0.444 246 F N 1.310 121.073 119.950 -0.312 0.000 2.075 246 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 246 F C 2.568 178.231 175.800 -0.228 0.000 1.113 246 F CA 2.111 59.825 58.000 -0.477 0.000 1.218 246 F CB -0.376 38.316 39.000 -0.513 0.000 0.984 246 F HN 0.195 nan 8.300 nan 0.000 0.472 247 S N -0.128 115.462 115.700 -0.184 0.000 2.382 247 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 247 S C 2.155 176.519 174.600 -0.394 0.000 1.027 247 S CA 1.154 59.164 58.200 -0.317 0.000 0.991 247 S CB -0.565 62.251 63.200 -0.641 0.000 0.823 247 S HN 0.262 nan 8.310 nan 0.000 0.469 248 V N 1.955 121.613 119.914 -0.428 0.000 2.223 248 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 248 V C 2.231 178.125 176.094 -0.332 0.000 1.045 248 V CA 1.707 63.769 62.300 -0.397 0.000 1.000 248 V CB -0.626 30.851 31.823 -0.577 0.000 0.635 248 V HN 0.565 nan 8.190 nan 0.000 0.445 249 H N -0.375 118.599 119.070 -0.160 0.000 2.436 249 H HA 0.186 4.742 4.556 -0.000 0.000 0.294 249 H C 1.997 177.144 175.328 -0.302 0.000 1.048 249 H CA 1.408 57.350 56.048 -0.177 0.000 1.353 249 H CB -0.012 29.593 29.762 -0.262 0.000 1.414 249 H HN 0.472 nan 8.280 nan 0.000 0.536 250 A N 0.488 123.081 122.820 -0.379 0.000 2.308 250 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 250 A C 1.607 178.987 177.584 -0.341 0.000 1.216 250 A CA 0.131 51.843 52.037 -0.543 0.000 0.864 250 A CB 0.366 18.908 19.000 -0.763 0.000 0.902 250 A HN 0.151 nan 8.150 nan 0.000 0.499 251 V N -2.780 116.982 119.914 -0.254 0.000 4.178 251 V HA 0.030 4.149 4.120 -0.000 0.000 0.173 251 V C 1.664 177.666 176.094 -0.153 0.000 1.265 251 V CA 0.583 62.813 62.300 -0.118 0.000 1.269 251 V CB -1.165 30.667 31.823 0.015 0.000 1.466 251 V HN 0.444 nan 8.190 nan 0.000 0.573 252 Y N 1.589 121.791 120.300 -0.164 0.000 2.089 252 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 252 Y C 2.398 178.315 175.900 0.028 0.000 1.139 252 Y CA 2.685 60.742 58.100 -0.071 0.000 1.123 252 Y CB -0.069 38.333 38.460 -0.096 0.000 0.980 252 Y HN 0.442 nan 8.280 nan 0.000 0.493 253 D N -0.206 120.190 120.400 -0.006 0.000 2.178 253 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 253 D C 2.026 178.368 176.300 0.070 0.000 0.974 253 D CA 1.153 55.179 54.000 0.044 0.000 0.841 253 D CB -0.276 40.657 40.800 0.222 0.000 0.953 253 D HN 0.446 nan 8.370 nan 0.000 0.478 254 A N -0.586 122.263 122.820 0.049 0.000 2.066 254 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 254 A C 2.122 179.669 177.584 -0.062 0.000 1.157 254 A CA 0.763 52.849 52.037 0.082 0.000 0.670 254 A CB -0.211 18.657 19.000 -0.220 0.000 0.804 254 A HN 0.322 nan 8.150 nan 0.000 0.453 255 L N -3.368 117.729 121.223 -0.211 0.000 2.488 255 L HA 0.189 4.529 4.340 -0.000 0.000 0.186 255 L C 2.256 179.053 176.870 -0.121 0.000 1.124 255 L CA 0.573 55.279 54.840 -0.223 0.000 0.838 255 L CB -0.602 41.203 42.059 -0.424 0.000 1.107 255 L HN 0.366 nan 8.230 nan 0.000 0.494 256 F N 1.261 121.006 119.950 -0.342 0.000 2.084 256 F HA -0.062 4.465 4.527 -0.000 0.000 0.296 256 F C 2.183 177.869 175.800 -0.189 0.000 1.111 256 F CA 1.755 59.564 58.000 -0.318 0.000 1.224 256 F CB -0.747 37.881 39.000 -0.620 0.000 0.991 256 F HN -0.002 nan 8.300 nan 0.000 0.471 257 G N -0.322 108.333 108.800 -0.242 0.000 2.440 257 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 257 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 257 G C 1.515 176.287 174.900 -0.213 0.000 1.154 257 G CA 0.699 45.734 45.100 -0.108 0.000 0.767 257 G HN 0.349 nan 8.290 nan 0.000 0.552 258 Q N -0.584 119.061 119.800 -0.257 0.000 2.119 258 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 258 Q C 2.198 178.092 176.000 -0.178 0.000 0.972 258 Q CA 0.692 56.319 55.803 -0.293 0.000 0.847 258 Q CB -0.392 28.175 28.738 -0.285 0.000 0.903 258 Q HN 0.564 nan 8.270 nan 0.000 0.433 259 F N 0.733 120.512 119.950 -0.284 0.000 2.084 259 F HA -0.188 4.339 4.527 -0.000 0.000 0.296 259 F C 2.182 177.810 175.800 -0.287 0.000 1.111 259 F CA 0.966 58.828 58.000 -0.230 0.000 1.224 259 F CB -0.306 38.555 39.000 -0.231 0.000 0.991 259 F HN -0.202 nan 8.300 nan 0.000 0.471 260 V N 1.157 120.737 119.914 -0.557 0.000 2.233 260 V HA -0.324 3.795 4.120 -0.000 0.000 0.247 260 V C 2.532 178.485 176.094 -0.234 0.000 1.050 260 V CA 2.439 64.328 62.300 -0.684 0.000 1.010 260 V CB -0.754 30.371 31.823 -1.163 0.000 0.637 260 V HN 0.272 nan 8.190 nan 0.000 0.444 261 R N -0.567 119.791 120.500 -0.236 0.000 2.070 261 R HA -0.135 4.205 4.340 -0.000 0.000 0.233 261 R C 2.570 178.839 176.300 -0.052 0.000 1.137 261 R CA 1.811 57.897 56.100 -0.023 0.000 0.945 261 R CB -0.335 29.990 30.300 0.043 0.000 0.845 261 R HN 0.396 nan 8.270 nan 0.000 0.430 262 R N 0.410 120.830 120.500 -0.134 0.000 2.075 262 R HA -0.028 4.312 4.340 -0.000 0.000 0.220 262 R C 1.455 177.652 176.300 -0.172 0.000 1.118 262 R CA 0.810 56.832 56.100 -0.129 0.000 0.986 262 R CB 0.345 30.574 30.300 -0.119 0.000 0.884 262 R HN 0.062 nan 8.270 nan 0.000 0.439 263 E N -0.609 119.407 120.200 -0.305 0.000 2.481 263 E HA -0.065 4.284 4.350 -0.000 0.000 0.195 263 E C 0.714 177.084 176.600 -0.384 0.000 1.047 263 E CA 0.457 56.620 56.400 -0.395 0.000 0.867 263 E CB 0.267 29.607 29.700 -0.601 0.000 0.858 263 E HN 0.284 nan 8.360 nan 0.000 0.513 264 F N -1.069 118.610 119.950 -0.450 0.000 2.444 264 F HA 0.136 4.663 4.527 -0.000 0.000 0.263 264 F C 1.616 177.254 175.800 -0.270 0.000 0.912 264 F CA 0.035 57.821 58.000 -0.357 0.000 1.122 264 F CB -0.329 38.416 39.000 -0.426 0.000 1.246 264 F HN -0.188 nan 8.300 nan 0.000 0.752 265 F N 1.238 121.326 119.950 0.230 0.000 2.084 265 F HA -0.162 4.365 4.527 -0.000 0.000 0.296 265 F C 2.637 178.394 175.800 -0.072 0.000 1.111 265 F CA 1.856 59.934 58.000 0.131 0.000 1.224 265 F CB -0.814 38.133 39.000 -0.089 0.000 0.991 265 F HN 0.126 nan 8.300 nan 0.000 0.471 266 Q N 0.635 120.453 119.800 0.031 0.000 2.124 266 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 266 Q C 2.270 178.213 176.000 -0.094 0.000 0.977 266 Q CA 1.532 57.306 55.803 -0.048 0.000 0.850 266 Q CB -0.162 28.537 28.738 -0.065 0.000 0.901 266 Q HN 0.275 nan 8.270 nan 0.000 0.429 267 R N -0.697 119.721 120.500 -0.136 0.000 2.090 267 R HA -0.001 4.339 4.340 -0.000 0.000 0.228 267 R C 1.683 177.839 176.300 -0.240 0.000 1.110 267 R CA 1.240 57.235 56.100 -0.175 0.000 0.973 267 R CB 0.073 30.264 30.300 -0.182 0.000 0.869 267 R HN 0.357 nan 8.270 nan 0.000 0.440 268 L N -0.851 120.176 121.223 -0.326 0.000 2.470 268 L HA 0.265 4.604 4.340 -0.000 0.000 0.219 268 L C 2.424 178.945 176.870 -0.581 0.000 1.071 268 L CA 0.393 54.968 54.840 -0.442 0.000 0.850 268 L CB -0.180 41.543 42.059 -0.559 0.000 1.040 268 L HN 0.159 nan 8.230 nan 0.000 0.475 269 A N 1.472 124.015 122.820 -0.461 0.000 1.917 269 A HA -0.148 4.171 4.320 -0.000 0.000 0.219 269 A C -0.140 177.212 177.584 -0.388 0.000 1.182 269 A CA 1.869 53.608 52.037 -0.497 0.000 0.633 269 A CB -1.702 17.355 19.000 0.096 0.000 0.819 269 A HN 0.244 nan 8.150 nan 0.000 0.448 270 P HA -0.142 nan 4.420 nan 0.000 0.218 270 P C 1.263 178.405 177.300 -0.264 0.000 1.148 270 P CA 1.181 64.169 63.100 -0.186 0.000 0.822 270 P CB -0.126 31.488 31.700 -0.145 0.000 0.784 271 R N -1.902 118.354 120.500 -0.406 0.000 2.285 271 R HA -0.006 4.334 4.340 -0.000 0.000 0.213 271 R C 0.689 176.546 176.300 -0.739 0.000 1.068 271 R CA 0.866 56.626 56.100 -0.567 0.000 1.004 271 R CB -0.490 29.380 30.300 -0.716 0.000 0.873 271 R HN 0.290 nan 8.270 nan 0.000 0.467 272 F N -0.490 119.177 119.950 -0.472 0.000 2.708 272 F HA 0.306 4.832 4.527 -0.000 0.000 0.300 272 F C 1.170 176.857 175.800 -0.189 0.000 1.118 272 F CA -0.126 57.655 58.000 -0.364 0.000 1.307 272 F CB 1.095 39.735 39.000 -0.600 0.000 0.986 272 F HN 0.054 nan 8.300 nan 0.000 0.522 273 G N 1.148 109.924 108.800 -0.041 0.000 2.198 273 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 273 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 273 G C -0.392 174.573 174.900 0.107 0.000 1.025 273 G CA 0.328 45.448 45.100 0.033 0.000 0.769 273 G HN 0.380 nan 8.290 nan 0.000 0.507 274 D N -0.194 120.249 120.400 0.071 0.000 2.454 274 D HA 0.412 5.052 4.640 -0.000 0.000 0.225 274 D C 1.018 177.417 176.300 0.164 0.000 1.081 274 D CA -0.841 53.269 54.000 0.183 0.000 0.864 274 D CB 0.178 41.125 40.800 0.245 0.000 1.040 274 D HN 0.037 nan 8.370 nan 0.000 0.517 275 N N 3.211 122.057 118.700 0.243 0.000 2.220 275 N HA -0.010 4.730 4.740 -0.000 0.000 0.195 275 N C 1.356 177.030 175.510 0.273 0.000 1.123 275 N CA -0.133 53.061 53.050 0.240 0.000 0.874 275 N CB 0.607 39.269 38.487 0.290 0.000 0.995 275 N HN 0.370 nan 8.380 nan 0.000 0.498 276 L N 1.319 122.687 121.223 0.241 0.000 2.007 276 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 276 L C 1.941 178.982 176.870 0.284 0.000 1.073 276 L CA 1.899 56.816 54.840 0.128 0.000 0.744 276 L CB -1.164 40.878 42.059 -0.029 0.000 0.898 276 L HN -0.024 nan 8.230 nan 0.000 0.435 277 T N 0.551 115.260 114.554 0.257 0.000 2.720 277 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 277 T C -0.550 174.216 174.700 0.110 0.000 1.037 277 T CA 1.856 64.065 62.100 0.182 0.000 1.144 277 T CB -1.208 67.650 68.868 -0.017 0.000 0.864 277 T HN 0.301 nan 8.240 nan 0.000 0.444 278 P HA -0.050 nan 4.420 nan 0.000 0.219 278 P C 1.171 178.440 177.300 -0.052 0.000 1.146 278 P CA 0.644 63.743 63.100 -0.001 0.000 0.808 278 P CB -0.168 31.538 31.700 0.010 0.000 0.779 279 F N -0.769 119.056 119.950 -0.208 0.000 2.134 279 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 279 F C 1.797 177.298 175.800 -0.497 0.000 1.097 279 F CA 1.595 59.286 58.000 -0.515 0.000 1.264 279 F CB -0.679 37.745 39.000 -0.959 0.000 1.001 279 F HN -0.194 nan 8.300 nan 0.000 0.479 280 F N 0.043 119.975 119.950 -0.030 0.000 2.293 280 F HA -0.036 4.491 4.527 -0.000 0.000 0.297 280 F C 2.217 177.957 175.800 -0.100 0.000 1.089 280 F CA 0.890 58.860 58.000 -0.049 0.000 1.377 280 F CB -0.553 38.546 39.000 0.164 0.000 1.051 280 F HN -0.094 nan 8.300 nan 0.000 0.511 281 I N 0.019 120.632 120.570 0.071 0.000 2.493 281 I HA -0.261 3.909 4.170 -0.000 0.000 0.254 281 I C 1.918 177.975 176.117 -0.099 0.000 1.160 281 I CA 0.711 62.020 61.300 0.016 0.000 1.445 281 I CB -0.430 37.534 38.000 -0.059 0.000 1.086 281 I HN 0.155 nan 8.210 nan 0.000 0.433 282 N N 0.766 119.338 118.700 -0.212 0.000 2.120 282 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 282 N C 1.836 177.164 175.510 -0.304 0.000 1.024 282 N CA 1.311 54.208 53.050 -0.255 0.000 0.852 282 N CB -0.208 38.062 38.487 -0.360 0.000 1.003 282 N HN 0.496 nan 8.380 nan 0.000 0.424 283 Q N 0.457 120.003 119.800 -0.424 0.000 2.016 283 Q HA 0.008 4.348 4.340 -0.000 0.000 0.200 283 Q C 2.167 177.679 176.000 -0.814 0.000 0.978 283 Q CA 1.503 56.929 55.803 -0.629 0.000 0.833 283 Q CB -0.179 28.209 28.738 -0.582 0.000 0.895 283 Q HN 0.369 nan 8.270 nan 0.000 0.427 284 A N 0.908 123.481 122.820 -0.412 0.000 1.908 284 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 284 A C 2.046 179.630 177.584 -0.001 0.000 1.181 284 A CA 1.378 53.317 52.037 -0.163 0.000 0.627 284 A CB -0.376 18.684 19.000 0.101 0.000 0.818 284 A HN 0.256 nan 8.150 nan 0.000 0.445 285 Q N -0.693 119.096 119.800 -0.018 0.000 2.172 285 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 285 Q C 2.155 178.238 176.000 0.138 0.000 0.964 285 Q CA 1.809 57.660 55.803 0.080 0.000 0.855 285 Q CB -0.985 27.761 28.738 0.013 0.000 0.918 285 Q HN 0.677 nan 8.270 nan 0.000 0.444 286 T N 0.658 115.225 114.554 0.022 0.000 2.777 286 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 286 T C 1.760 176.628 174.700 0.280 0.000 1.040 286 T CA 1.024 63.184 62.100 0.099 0.000 1.141 286 T CB -0.384 68.501 68.868 0.028 0.000 0.868 286 T HN 0.393 nan 8.240 nan 0.000 0.444 287 Y N -0.159 120.216 120.300 0.125 0.000 2.181 287 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 287 Y C 2.323 178.323 175.900 0.166 0.000 1.146 287 Y CA 0.554 58.739 58.100 0.141 0.000 1.164 287 Y CB -0.384 38.162 38.460 0.144 0.000 0.982 287 Y HN 0.147 nan 8.280 nan 0.000 0.515 288 F N 1.564 121.661 119.950 0.245 0.000 2.095 288 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 288 F C 2.358 178.243 175.800 0.142 0.000 1.104 288 F CA 1.547 59.655 58.000 0.180 0.000 1.232 288 F CB -0.295 38.802 39.000 0.160 0.000 0.987 288 F HN -0.020 nan 8.300 nan 0.000 0.475 289 Q N 0.336 120.286 119.800 0.250 0.000 2.224 289 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 289 Q C 2.500 178.524 176.000 0.040 0.000 0.970 289 Q CA 1.488 57.369 55.803 0.130 0.000 0.865 289 Q CB -0.414 28.436 28.738 0.187 0.000 0.922 289 Q HN 0.542 nan 8.270 nan 0.000 0.445 290 I N 0.356 120.979 120.570 0.088 0.000 2.202 290 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 290 I C 2.251 178.396 176.117 0.048 0.000 1.091 290 I CA 0.977 62.334 61.300 0.095 0.000 1.368 290 I CB -0.318 37.775 38.000 0.155 0.000 1.058 290 I HN 0.060 nan 8.210 nan 0.000 0.410 291 A N 0.602 123.386 122.820 -0.061 0.000 1.898 291 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 291 A C 2.360 179.647 177.584 -0.495 0.000 1.181 291 A CA 1.757 53.583 52.037 -0.353 0.000 0.620 291 A CB -0.546 18.097 19.000 -0.595 0.000 0.819 291 A HN 0.324 nan 8.150 nan 0.000 0.442 292 K N -0.341 119.802 120.400 -0.428 0.000 2.113 292 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 292 K C 2.192 178.712 176.600 -0.133 0.000 1.047 292 K CA 1.940 58.041 56.287 -0.311 0.000 0.928 292 K CB -0.215 32.134 32.500 -0.252 0.000 0.716 292 K HN 0.675 nan 8.250 nan 0.000 0.446 293 Q N -0.855 118.919 119.800 -0.044 0.000 2.084 293 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 293 Q C 2.188 178.269 176.000 0.134 0.000 0.978 293 Q CA 1.453 57.289 55.803 0.056 0.000 0.844 293 Q CB -0.180 28.608 28.738 0.083 0.000 0.898 293 Q HN 0.527 nan 8.270 nan 0.000 0.426 294 G N 0.306 109.230 108.800 0.206 0.000 2.404 294 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 294 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 294 G C 1.533 176.678 174.900 0.408 0.000 1.174 294 G CA 0.744 46.154 45.100 0.517 0.000 0.780 294 G HN 0.194 nan 8.290 nan 0.000 0.537 295 V N 0.693 120.550 119.914 -0.095 0.000 2.332 295 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 295 V C 2.936 179.012 176.094 -0.030 0.000 1.055 295 V CA 2.371 64.557 62.300 -0.191 0.000 1.038 295 V CB -0.603 30.958 31.823 -0.436 0.000 0.651 295 V HN 0.451 nan 8.190 nan 0.000 0.450 296 Q N -0.609 119.164 119.800 -0.045 0.000 2.119 296 Q HA -0.247 4.093 4.340 -0.000 0.000 0.201 296 Q C 2.073 178.112 176.000 0.065 0.000 0.972 296 Q CA 1.924 57.701 55.803 -0.043 0.000 0.847 296 Q CB -0.231 28.596 28.738 0.147 0.000 0.903 296 Q HN 0.771 nan 8.270 nan 0.000 0.433 297 D N 0.280 120.775 120.400 0.158 0.000 2.084 297 D HA -0.190 4.449 4.640 -0.000 0.000 0.194 297 D C 1.778 178.199 176.300 0.201 0.000 0.990 297 D CA 0.783 54.916 54.000 0.222 0.000 0.826 297 D CB 0.020 40.998 40.800 0.297 0.000 0.971 297 D HN 0.096 nan 8.370 nan 0.000 0.453 298 L N -0.445 120.858 121.223 0.133 0.000 1.976 298 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 298 L C 1.839 178.523 176.870 -0.310 0.000 1.071 298 L CA 1.769 56.485 54.840 -0.207 0.000 0.746 298 L CB -1.044 40.621 42.059 -0.656 0.000 0.890 298 L HN 0.246 nan 8.230 nan 0.000 0.432 299 Y N -2.386 117.911 120.300 -0.005 0.000 2.420 299 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 299 Y C 1.894 177.839 175.900 0.074 0.000 1.119 299 Y CA 1.480 59.568 58.100 -0.020 0.000 1.229 299 Y CB -0.210 38.233 38.460 -0.028 0.000 1.026 299 Y HN 0.222 nan 8.280 nan 0.000 0.554 300 Y N -1.760 118.701 120.300 0.268 0.000 2.351 300 Y HA -0.033 4.516 4.550 -0.000 0.000 0.291 300 Y C 2.338 178.309 175.900 0.118 0.000 1.153 300 Y CA 0.215 58.425 58.100 0.182 0.000 1.193 300 Y CB -0.378 38.177 38.460 0.158 0.000 1.187 300 Y HN -0.025 nan 8.280 nan 0.000 0.524 301 N N -0.033 118.822 118.700 0.258 0.000 2.188 301 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 301 N C 1.381 176.957 175.510 0.110 0.000 1.018 301 N CA 1.449 54.596 53.050 0.161 0.000 0.858 301 N CB -0.023 38.548 38.487 0.140 0.000 0.989 301 N HN 0.284 nan 8.380 nan 0.000 0.426 302 C N -0.209 119.149 119.300 0.096 0.000 2.568 302 C HA 0.221 4.681 4.460 -0.000 0.000 0.284 302 C C 2.612 177.615 174.990 0.022 0.000 1.338 302 C CA -0.202 58.843 59.018 0.046 0.000 1.724 302 C CB -0.937 26.826 27.740 0.039 0.000 2.131 302 C HN 0.407 nan 8.230 nan 0.000 0.513 303 L N 1.011 122.251 121.223 0.029 0.000 2.084 303 L HA 0.138 4.478 4.340 -0.000 0.000 0.202 303 L C 2.787 179.718 176.870 0.102 0.000 1.074 303 L CA 1.678 56.537 54.840 0.031 0.000 0.757 303 L CB -1.318 40.765 42.059 0.041 0.000 0.918 303 L HN 0.473 nan 8.230 nan 0.000 0.444 304 G N -0.519 108.386 108.800 0.175 0.000 2.470 304 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 304 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 304 G C 0.684 175.662 174.900 0.130 0.000 1.121 304 G CA 0.719 45.930 45.100 0.185 0.000 0.766 304 G HN 0.302 nan 8.290 nan 0.000 0.553 305 D N 0.033 120.504 120.400 0.118 0.000 2.501 305 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 305 D C 0.037 176.372 176.300 0.059 0.000 1.202 305 D CA -0.394 53.654 54.000 0.081 0.000 0.829 305 D CB 0.262 41.111 40.800 0.081 0.000 1.023 305 D HN 0.236 nan 8.370 nan 0.000 0.499 306 D N 2.267 122.708 120.400 0.068 0.000 2.487 306 D HA -0.041 4.599 4.640 -0.000 0.000 0.243 306 D C -1.128 175.190 176.300 0.029 0.000 1.154 306 D CA -1.079 52.956 54.000 0.058 0.000 0.876 306 D CB 1.934 42.799 40.800 0.108 0.000 1.161 306 D HN -0.016 nan 8.370 nan 0.000 0.478 307 P HA -0.156 nan 4.420 nan 0.000 0.220 307 P C 0.834 178.072 177.300 -0.104 0.000 1.144 307 P CA 1.216 64.294 63.100 -0.036 0.000 0.800 307 P CB 0.412 32.095 31.700 -0.028 0.000 0.772 308 E N -1.868 118.227 120.200 -0.175 0.000 2.399 308 E HA 0.100 4.449 4.350 -0.000 0.000 0.205 308 E C 0.679 176.870 176.600 -0.682 0.000 0.906 308 E CA 0.026 56.141 56.400 -0.475 0.000 0.998 308 E CB 0.326 29.610 29.700 -0.692 0.000 1.002 308 E HN 0.140 nan 8.360 nan 0.000 0.501 309 F N 0.018 119.970 119.950 0.002 0.000 2.735 309 F HA 0.276 4.802 4.527 -0.000 0.000 0.304 309 F C 1.771 177.620 175.800 0.081 0.000 1.119 309 F CA -0.278 57.753 58.000 0.050 0.000 1.280 309 F CB 0.740 39.764 39.000 0.040 0.000 0.994 309 F HN -0.062 nan 8.300 nan 0.000 0.520 310 S N 0.949 116.729 115.700 0.132 0.000 2.351 310 S HA -0.245 4.225 4.470 -0.000 0.000 0.220 310 S C 1.771 176.424 174.600 0.088 0.000 1.035 310 S CA 2.518 60.776 58.200 0.097 0.000 1.031 310 S CB -0.219 63.011 63.200 0.049 0.000 0.928 310 S HN 0.422 nan 8.310 nan 0.000 0.433 311 D N -0.825 119.622 120.400 0.078 0.000 2.104 311 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 311 D C 1.686 178.033 176.300 0.079 0.000 0.994 311 D CA 1.532 55.571 54.000 0.064 0.000 0.830 311 D CB -0.336 40.498 40.800 0.056 0.000 0.959 311 D HN 0.581 nan 8.370 nan 0.000 0.452 312 Y N 1.647 121.973 120.300 0.042 0.000 2.097 312 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 312 Y C 1.843 177.729 175.900 -0.024 0.000 1.152 312 Y CA 1.582 59.706 58.100 0.040 0.000 1.136 312 Y CB -0.399 38.145 38.460 0.140 0.000 0.975 312 Y HN -0.078 nan 8.280 nan 0.000 0.498 313 N N 0.438 119.107 118.700 -0.051 0.000 2.149 313 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 313 N C 1.902 177.254 175.510 -0.264 0.000 1.019 313 N CA 1.682 54.605 53.050 -0.211 0.000 0.857 313 N CB -0.396 38.095 38.487 0.006 0.000 0.997 313 N HN 0.473 nan 8.380 nan 0.000 0.426 314 R N 0.025 120.450 120.500 -0.126 0.000 2.075 314 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 314 R C 2.052 178.255 176.300 -0.160 0.000 1.126 314 R CA 1.356 57.400 56.100 -0.093 0.000 0.963 314 R CB -0.535 29.758 30.300 -0.012 0.000 0.858 314 R HN 0.201 nan 8.270 nan 0.000 0.435 315 T N 0.935 115.372 114.554 -0.194 0.000 2.684 315 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 315 T C 2.022 176.520 174.700 -0.337 0.000 1.036 315 T CA 1.497 63.477 62.100 -0.200 0.000 1.148 315 T CB -0.201 68.558 68.868 -0.182 0.000 0.863 315 T HN -0.004 nan 8.240 nan 0.000 0.436 316 V N 1.407 120.969 119.914 -0.587 0.000 2.295 316 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 316 V C 2.491 177.959 176.094 -1.043 0.000 1.049 316 V CA 1.701 63.486 62.300 -0.858 0.000 1.024 316 V CB -0.582 30.571 31.823 -1.117 0.000 0.648 316 V HN 0.488 nan 8.190 nan 0.000 0.447 317 M N -1.033 118.047 119.600 -0.866 0.000 2.175 317 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 317 M C 2.446 178.581 176.300 -0.275 0.000 1.063 317 M CA 1.647 56.454 55.300 -0.821 0.000 1.119 317 M CB -0.424 31.719 32.600 -0.761 0.000 1.377 317 M HN 0.182 nan 8.290 nan 0.000 0.415 318 R N 0.270 120.701 120.500 -0.116 0.000 2.081 318 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 318 R C 2.157 178.555 176.300 0.162 0.000 1.131 318 R CA 1.355 57.550 56.100 0.157 0.000 0.960 318 R CB -0.449 29.963 30.300 0.187 0.000 0.856 318 R HN 0.422 nan 8.270 nan 0.000 0.436 319 N N 0.436 119.132 118.700 -0.006 0.000 2.043 319 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 319 N C 1.455 177.104 175.510 0.230 0.000 1.037 319 N CA 1.426 54.509 53.050 0.055 0.000 0.851 319 N CB -0.159 38.278 38.487 -0.084 0.000 1.027 319 N HN 0.235 nan 8.380 nan 0.000 0.422 320 W N 1.336 122.680 121.300 0.072 0.000 2.374 320 W HA -0.005 4.654 4.660 -0.000 0.000 0.288 320 W C 2.436 179.148 176.519 0.322 0.000 1.218 320 W CA 0.998 58.470 57.345 0.212 0.000 1.245 320 W CB -1.475 28.100 29.460 0.191 0.000 1.126 320 W HN 0.109 nan 8.180 nan 0.000 0.545 321 T N -0.309 114.515 114.554 0.451 0.000 2.777 321 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 321 T C 2.089 176.847 174.700 0.097 0.000 1.040 321 T CA 1.916 64.144 62.100 0.214 0.000 1.141 321 T CB -0.775 67.926 68.868 -0.278 0.000 0.868 321 T HN 0.258 nan 8.240 nan 0.000 0.444 322 G N 1.283 110.189 108.800 0.177 0.000 2.408 322 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 322 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 322 G C 1.487 176.467 174.900 0.134 0.000 1.150 322 G CA 0.878 46.138 45.100 0.267 0.000 0.776 322 G HN 0.456 nan 8.290 nan 0.000 0.542 323 K N -0.680 119.770 120.400 0.084 0.000 2.057 323 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 323 K C 1.917 178.291 176.600 -0.376 0.000 1.049 323 K CA 1.128 57.315 56.287 -0.168 0.000 0.931 323 K CB -0.236 32.138 32.500 -0.211 0.000 0.714 323 K HN 0.512 nan 8.250 nan 0.000 0.440 324 W N 0.213 121.567 121.300 0.091 0.000 3.211 324 W HA 0.110 4.769 4.660 -0.000 0.000 0.292 324 W C 1.474 178.009 176.519 0.026 0.000 1.268 324 W CA -0.674 56.697 57.345 0.044 0.000 1.702 324 W CB 0.177 29.660 29.460 0.038 0.000 1.092 324 W HN 0.101 nan 8.180 nan 0.000 0.643 325 L N 1.037 122.365 121.223 0.174 0.000 2.093 325 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 325 L C 2.265 179.172 176.870 0.063 0.000 1.085 325 L CA 2.132 57.019 54.840 0.078 0.000 0.755 325 L CB -0.898 41.226 42.059 0.109 0.000 0.904 325 L HN 0.091 nan 8.230 nan 0.000 0.435 326 E N -0.391 119.843 120.200 0.057 0.000 2.017 326 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 326 E C -0.511 176.106 176.600 0.028 0.000 0.997 326 E CA 1.626 58.043 56.400 0.028 0.000 0.804 326 E CB -0.832 28.866 29.700 -0.003 0.000 0.757 326 E HN 0.346 nan 8.360 nan 0.000 0.448 327 P HA -0.095 nan 4.420 nan 0.000 0.218 327 P C 1.031 178.402 177.300 0.118 0.000 1.148 327 P CA 1.615 64.754 63.100 0.064 0.000 0.822 327 P CB -0.004 31.757 31.700 0.101 0.000 0.784 328 T N -0.777 113.881 114.554 0.173 0.000 2.821 328 T HA -0.053 4.296 4.350 -0.000 0.000 0.267 328 T C 1.763 176.498 174.700 0.059 0.000 1.046 328 T CA 0.920 63.131 62.100 0.185 0.000 1.139 328 T CB -0.764 68.189 68.868 0.141 0.000 0.871 328 T HN 0.080 nan 8.240 nan 0.000 0.454 329 I N 1.362 121.944 120.570 0.020 0.000 2.226 329 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 329 I C 2.927 179.052 176.117 0.013 0.000 1.100 329 I CA 1.032 62.329 61.300 -0.005 0.000 1.374 329 I CB -0.461 37.535 38.000 -0.006 0.000 1.057 329 I HN 0.197 nan 8.210 nan 0.000 0.413 330 A N 0.798 123.629 122.820 0.019 0.000 1.908 330 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 330 A C 2.540 180.136 177.584 0.019 0.000 1.181 330 A CA 2.013 54.059 52.037 0.014 0.000 0.627 330 A CB -0.852 18.151 19.000 0.005 0.000 0.818 330 A HN 0.447 nan 8.150 nan 0.000 0.445 331 A N -0.491 122.328 122.820 -0.001 0.000 1.902 331 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 331 A C 2.186 179.826 177.584 0.093 0.000 1.181 331 A CA 1.511 53.493 52.037 -0.091 0.000 0.623 331 A CB -0.565 18.222 19.000 -0.354 0.000 0.818 331 A HN 0.474 nan 8.150 nan 0.000 0.443 332 L N -1.212 120.113 121.223 0.170 0.000 2.093 332 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 332 L C 2.797 179.763 176.870 0.161 0.000 1.085 332 L CA 1.460 56.443 54.840 0.237 0.000 0.755 332 L CB -0.414 41.658 42.059 0.021 0.000 0.904 332 L HN 0.449 nan 8.230 nan 0.000 0.435 333 R N 0.279 120.829 120.500 0.082 0.000 2.083 333 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 333 R C 1.809 178.158 176.300 0.081 0.000 1.137 333 R CA 2.148 58.282 56.100 0.057 0.000 0.951 333 R CB -0.194 30.122 30.300 0.027 0.000 0.851 333 R HN 0.321 nan 8.270 nan 0.000 0.434 334 D N -0.197 120.256 120.400 0.090 0.000 2.144 334 D HA -0.164 4.475 4.640 -0.000 0.000 0.200 334 D C 1.532 177.873 176.300 0.069 0.000 0.978 334 D CA 0.868 54.906 54.000 0.064 0.000 0.833 334 D CB -0.350 40.483 40.800 0.055 0.000 0.961 334 D HN 0.194 nan 8.370 nan 0.000 0.470 335 F N 1.130 121.102 119.950 0.037 0.000 2.269 335 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 335 F C 2.073 177.853 175.800 -0.034 0.000 1.082 335 F CA 0.883 58.872 58.000 -0.018 0.000 1.360 335 F CB -0.080 39.034 39.000 0.190 0.000 1.041 335 F HN -0.161 nan 8.300 nan 0.000 0.512 336 M N 0.001 119.669 119.600 0.113 0.000 2.267 336 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 336 M C 2.513 178.853 176.300 0.067 0.000 1.063 336 M CA 1.303 56.728 55.300 0.208 0.000 1.090 336 M CB -2.260 30.444 32.600 0.174 0.000 1.392 336 M HN 0.273 nan 8.290 nan 0.000 0.422 337 G N -0.030 108.719 108.800 -0.086 0.000 2.470 337 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 337 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 337 G C 1.517 176.280 174.900 -0.230 0.000 1.121 337 G CA 0.408 45.441 45.100 -0.111 0.000 0.766 337 G HN 0.415 nan 8.290 nan 0.000 0.553 338 L N -0.345 120.554 121.223 -0.540 0.000 2.201 338 L HA 0.222 4.562 4.340 -0.000 0.000 0.212 338 L C 2.304 178.954 176.870 -0.367 0.000 1.105 338 L CA 1.136 55.545 54.840 -0.719 0.000 0.775 338 L CB -0.494 40.706 42.059 -1.432 0.000 0.913 338 L HN 0.249 nan 8.230 nan 0.000 0.440 339 F N -0.554 119.341 119.950 -0.091 0.000 2.234 339 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 339 F C 2.435 178.268 175.800 0.054 0.000 1.087 339 F CA 0.927 58.967 58.000 0.065 0.000 1.340 339 F CB -0.677 38.372 39.000 0.082 0.000 1.031 339 F HN 0.181 nan 8.300 nan 0.000 0.500 340 A N 0.043 122.967 122.820 0.174 0.000 2.067 340 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 340 A C 2.043 179.700 177.584 0.122 0.000 1.158 340 A CA 1.191 53.301 52.037 0.123 0.000 0.661 340 A CB -0.477 18.566 19.000 0.071 0.000 0.801 340 A HN 0.336 nan 8.150 nan 0.000 0.452 341 K N -0.574 119.898 120.400 0.120 0.000 2.418 341 K HA 0.207 4.527 4.320 -0.000 0.000 0.195 341 K C -0.016 176.813 176.600 0.382 0.000 1.035 341 K CA -0.102 56.295 56.287 0.183 0.000 1.003 341 K CB -0.143 32.398 32.500 0.068 0.000 0.793 341 K HN 0.415 nan 8.250 nan 0.000 0.494 342 L N 2.009 123.429 121.223 0.328 0.000 2.464 342 L HA 0.125 4.465 4.340 -0.000 0.000 0.264 342 L C -2.091 174.916 176.870 0.229 0.000 1.199 342 L CA -2.048 52.937 54.840 0.242 0.000 0.818 342 L CB -0.155 41.979 42.059 0.126 0.000 1.102 342 L HN -0.183 nan 8.230 nan 0.000 0.473 343 P HA 0.083 nan 4.420 nan 0.000 0.271 343 P C -0.788 176.602 177.300 0.150 0.000 1.216 343 P CA -0.296 62.930 63.100 0.211 0.000 0.776 343 P CB 0.678 32.538 31.700 0.267 0.000 0.881 344 A N 2.898 125.785 122.820 0.112 0.000 2.565 344 A HA 0.380 4.700 4.320 -0.000 0.000 0.237 344 A C 1.543 179.156 177.584 0.049 0.000 1.053 344 A CA 0.863 52.945 52.037 0.075 0.000 0.755 344 A CB -1.306 17.730 19.000 0.059 0.000 0.980 344 A HN 0.907 nan 8.150 nan 0.000 0.506 345 G N 1.653 110.469 108.800 0.027 0.000 2.176 345 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 345 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 345 G C 0.934 175.810 174.900 -0.040 0.000 0.979 345 G CA 1.057 46.151 45.100 -0.009 0.000 0.641 345 G HN 1.056 nan 8.290 nan 0.000 0.530 346 T N -0.688 113.859 114.554 -0.011 0.000 2.701 346 T HA 0.245 4.594 4.350 -0.000 0.000 0.263 346 T C 1.193 175.845 174.700 -0.081 0.000 1.040 346 T CA 2.298 64.362 62.100 -0.060 0.000 1.147 346 T CB -0.004 68.906 68.868 0.070 0.000 0.865 346 T HN 0.865 nan 8.240 nan 0.000 0.426 347 T N 0.510 115.048 114.554 -0.027 0.000 2.762 347 T HA 0.498 4.848 4.350 -0.000 0.000 0.301 347 T C -2.316 172.354 174.700 -0.051 0.000 1.299 347 T CA -0.857 61.211 62.100 -0.053 0.000 1.005 347 T CB 1.859 70.700 68.868 -0.045 0.000 1.377 347 T HN 0.316 nan 8.240 nan 0.000 0.504 348 D N 0.120 120.471 120.400 -0.082 0.000 2.566 348 D HA 0.393 5.033 4.640 -0.000 0.000 0.254 348 D C 0.862 177.092 176.300 -0.117 0.000 1.090 348 D CA -0.818 53.136 54.000 -0.078 0.000 1.034 348 D CB 1.153 41.923 40.800 -0.050 0.000 1.434 348 D HN 0.563 nan 8.370 nan 0.000 0.509 349 K N -0.262 120.084 120.400 -0.091 0.000 2.113 349 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 349 K C 1.595 178.153 176.600 -0.071 0.000 1.047 349 K CA 1.801 58.030 56.287 -0.095 0.000 0.928 349 K CB 0.050 32.519 32.500 -0.052 0.000 0.716 349 K HN 0.552 nan 8.250 nan 0.000 0.446 350 E N 0.321 120.495 120.200 -0.042 0.000 2.072 350 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 350 E C 1.736 178.329 176.600 -0.012 0.000 0.985 350 E CA 1.204 57.597 56.400 -0.012 0.000 0.801 350 E CB 0.106 29.802 29.700 -0.007 0.000 0.750 350 E HN 0.381 nan 8.360 nan 0.000 0.452 351 E N 0.352 120.527 120.200 -0.042 0.000 2.051 351 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 351 E C 2.264 178.843 176.600 -0.036 0.000 0.991 351 E CA 1.183 57.559 56.400 -0.040 0.000 0.799 351 E CB -0.122 29.537 29.700 -0.068 0.000 0.748 351 E HN 0.390 nan 8.360 nan 0.000 0.449 352 I N 1.044 121.542 120.570 -0.120 0.000 2.226 352 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 352 I C 2.457 178.576 176.117 0.004 0.000 1.100 352 I CA 1.208 62.417 61.300 -0.151 0.000 1.374 352 I CB -0.471 37.244 38.000 -0.474 0.000 1.057 352 I HN 0.097 nan 8.210 nan 0.000 0.413 353 T N 0.804 115.354 114.554 -0.007 0.000 2.737 353 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 353 T C 2.112 176.905 174.700 0.155 0.000 1.038 353 T CA 1.414 63.537 62.100 0.039 0.000 1.144 353 T CB -0.369 68.546 68.868 0.077 0.000 0.866 353 T HN 0.472 nan 8.240 nan 0.000 0.434 354 A N 2.058 124.981 122.820 0.171 0.000 1.908 354 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 354 A C 2.601 180.309 177.584 0.207 0.000 1.181 354 A CA 2.354 54.517 52.037 0.210 0.000 0.627 354 A CB -1.018 18.049 19.000 0.112 0.000 0.818 354 A HN 0.618 nan 8.150 nan 0.000 0.445 355 S N -0.297 115.507 115.700 0.174 0.000 2.399 355 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 355 S C 1.872 176.666 174.600 0.323 0.000 1.022 355 S CA 1.397 59.723 58.200 0.210 0.000 0.983 355 S CB -0.614 62.695 63.200 0.181 0.000 0.803 355 S HN 0.444 nan 8.310 nan 0.000 0.480 356 L N -0.728 120.661 121.223 0.278 0.000 2.109 356 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 356 L C 2.509 179.414 176.870 0.059 0.000 1.086 356 L CA 1.350 56.257 54.840 0.112 0.000 0.760 356 L CB -0.507 41.465 42.059 -0.146 0.000 0.910 356 L HN 0.296 nan 8.230 nan 0.000 0.437 357 Y N -0.300 120.073 120.300 0.120 0.000 2.293 357 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 357 Y C 2.774 178.754 175.900 0.133 0.000 1.137 357 Y CA 0.888 59.056 58.100 0.113 0.000 1.202 357 Y CB -0.029 38.482 38.460 0.086 0.000 0.990 357 Y HN 0.037 nan 8.280 nan 0.000 0.537 358 R N -0.726 119.942 120.500 0.280 0.000 2.075 358 R HA -0.142 4.197 4.340 -0.000 0.000 0.232 358 R C 2.104 178.536 176.300 0.220 0.000 1.126 358 R CA 1.562 57.791 56.100 0.215 0.000 0.963 358 R CB -0.569 29.828 30.300 0.162 0.000 0.858 358 R HN 0.192 nan 8.270 nan 0.000 0.435 359 V N 0.342 120.391 119.914 0.225 0.000 2.379 359 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 359 V C 2.306 178.558 176.094 0.264 0.000 1.044 359 V CA 1.389 63.821 62.300 0.220 0.000 1.036 359 V CB -0.169 31.785 31.823 0.218 0.000 0.664 359 V HN 0.110 nan 8.190 nan 0.000 0.453 360 V N 0.161 120.221 119.914 0.244 0.000 2.358 360 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 360 V C 2.254 178.599 176.094 0.418 0.000 1.047 360 V CA 2.063 64.559 62.300 0.327 0.000 1.035 360 V CB -0.679 31.281 31.823 0.229 0.000 0.658 360 V HN 0.532 nan 8.190 nan 0.000 0.452 361 D N 0.066 120.667 120.400 0.334 0.000 2.144 361 D HA -0.143 4.496 4.640 -0.000 0.000 0.200 361 D C 1.894 178.349 176.300 0.258 0.000 0.978 361 D CA 1.249 55.414 54.000 0.274 0.000 0.833 361 D CB -0.309 40.623 40.800 0.218 0.000 0.961 361 D HN 0.407 nan 8.370 nan 0.000 0.470 362 D N -0.527 120.044 120.400 0.285 0.000 2.144 362 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 362 D C 1.836 178.374 176.300 0.397 0.000 0.978 362 D CA 0.426 54.598 54.000 0.286 0.000 0.833 362 D CB -0.355 40.616 40.800 0.285 0.000 0.961 362 D HN 0.321 nan 8.370 nan 0.000 0.470 363 W N 1.645 123.125 121.300 0.300 0.000 2.379 363 W HA -0.047 4.613 4.660 -0.000 0.000 0.307 363 W C 2.030 178.774 176.519 0.375 0.000 1.200 363 W CA 0.921 58.515 57.345 0.415 0.000 1.297 363 W CB -0.517 29.085 29.460 0.238 0.000 1.140 363 W HN -0.151 nan 8.180 nan 0.000 0.507 364 I N 1.030 121.685 120.570 0.142 0.000 2.163 364 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 364 I C 2.740 178.801 176.117 -0.093 0.000 1.085 364 I CA 2.180 63.414 61.300 -0.110 0.000 1.347 364 I CB -1.247 36.807 38.000 0.091 0.000 1.044 364 I HN 0.262 nan 8.210 nan 0.000 0.408 365 E N 0.412 120.619 120.200 0.012 0.000 2.072 365 E HA -0.248 4.102 4.350 -0.000 0.000 0.190 365 E C 1.692 178.240 176.600 -0.086 0.000 0.982 365 E CA 1.783 58.172 56.400 -0.018 0.000 0.803 365 E CB -0.600 29.119 29.700 0.032 0.000 0.755 365 E HN 0.506 nan 8.360 nan 0.000 0.453 366 D N -1.986 118.359 120.400 -0.092 0.000 2.305 366 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 366 D C 0.895 176.841 176.300 -0.590 0.000 0.974 366 D CA 0.773 54.574 54.000 -0.330 0.000 0.871 366 D CB 0.197 40.758 40.800 -0.399 0.000 0.947 366 D HN 0.645 nan 8.370 nan 0.000 0.516 367 Y N -0.494 119.714 120.300 -0.154 0.000 3.116 367 Y HA 0.400 4.950 4.550 -0.000 0.000 0.220 367 Y C 2.168 177.832 175.900 -0.393 0.000 0.965 367 Y CA 0.025 58.013 58.100 -0.187 0.000 1.476 367 Y CB -0.710 37.689 38.460 -0.101 0.000 1.493 367 Y HN -0.140 nan 8.280 nan 0.000 0.423 368 A N 0.912 123.421 122.820 -0.518 0.000 1.873 368 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 368 A C 2.310 179.802 177.584 -0.152 0.000 1.193 368 A CA 2.950 54.734 52.037 -0.423 0.000 0.629 368 A CB -1.343 17.200 19.000 -0.763 0.000 0.826 368 A HN 0.522 nan 8.150 nan 0.000 0.447 369 S N -0.659 114.930 115.700 -0.184 0.000 2.419 369 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 369 S C 1.835 176.340 174.600 -0.160 0.000 1.016 369 S CA 1.052 59.179 58.200 -0.121 0.000 0.974 369 S CB -0.419 62.718 63.200 -0.104 0.000 0.786 369 S HN 0.509 nan 8.310 nan 0.000 0.492 370 R N 1.706 122.022 120.500 -0.306 0.000 2.189 370 R HA 0.129 4.469 4.340 -0.000 0.000 0.223 370 R C 1.918 178.060 176.300 -0.263 0.000 1.092 370 R CA 1.262 57.099 56.100 -0.439 0.000 0.989 370 R CB -0.840 28.777 30.300 -1.139 0.000 0.876 370 R HN 0.843 nan 8.270 nan 0.000 0.457 371 I N -2.316 118.178 120.570 -0.128 0.000 3.936 371 I HA 0.231 4.401 4.170 -0.000 0.000 0.330 371 I C -0.993 175.156 176.117 0.053 0.000 1.509 371 I CA -0.266 61.045 61.300 0.018 0.000 1.126 371 I CB 0.358 38.433 38.000 0.125 0.000 1.115 371 I HN -0.205 nan 8.210 nan 0.000 0.424 372 D N 1.658 122.070 120.400 0.019 0.000 2.837 372 D HA -0.276 4.364 4.640 -0.000 0.000 0.230 372 D C -0.201 176.138 176.300 0.065 0.000 1.152 372 D CA 0.884 54.898 54.000 0.023 0.000 0.736 372 D CB -1.529 39.276 40.800 0.007 0.000 1.084 372 D HN 0.545 nan 8.370 nan 0.000 0.429 373 F N 1.546 121.481 119.950 -0.024 0.000 2.467 373 F HA 0.192 4.719 4.527 -0.000 0.000 0.362 373 F C 0.688 176.494 175.800 0.010 0.000 1.090 373 F CA -0.424 57.586 58.000 0.017 0.000 1.202 373 F CB 0.629 39.660 39.000 0.052 0.000 1.113 373 F HN -0.343 nan 8.300 nan 0.000 0.541 374 K N 6.661 126.698 120.400 -0.606 0.000 2.220 374 K HA 0.400 4.719 4.320 -0.000 0.000 0.283 374 K C -0.398 175.969 176.600 -0.390 0.000 1.098 374 K CA -0.100 55.960 56.287 -0.378 0.000 0.928 374 K CB 0.419 32.755 32.500 -0.274 0.000 1.214 374 K HN 0.620 nan 8.250 nan 0.000 0.442 375 A N 2.720 125.516 122.820 -0.040 0.000 2.305 375 A HA 0.252 4.572 4.320 -0.000 0.000 0.322 375 A C -0.487 177.199 177.584 0.170 0.000 1.187 375 A CA -0.668 51.497 52.037 0.213 0.000 0.825 375 A CB 0.612 19.916 19.000 0.507 0.000 1.164 375 A HN 0.554 nan 8.150 nan 0.000 0.498 376 D N 2.380 122.888 120.400 0.180 0.000 2.443 376 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 376 D C 1.367 177.787 176.300 0.200 0.000 1.097 376 D CA -0.452 53.638 54.000 0.150 0.000 0.865 376 D CB 0.778 41.640 40.800 0.105 0.000 1.034 376 D HN 0.648 nan 8.370 nan 0.000 0.511 377 R N 3.111 123.750 120.500 0.232 0.000 2.091 377 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 377 R C 1.074 177.548 176.300 0.291 0.000 1.136 377 R CA 1.599 57.876 56.100 0.295 0.000 0.959 377 R CB -0.467 30.056 30.300 0.371 0.000 0.856 377 R HN 0.349 nan 8.270 nan 0.000 0.437 378 D N 0.730 121.313 120.400 0.305 0.000 2.183 378 D HA -0.177 4.463 4.640 -0.000 0.000 0.203 378 D C 1.820 178.199 176.300 0.131 0.000 0.969 378 D CA 0.837 55.007 54.000 0.283 0.000 0.842 378 D CB -0.284 40.667 40.800 0.251 0.000 0.957 378 D HN 0.457 nan 8.370 nan 0.000 0.484 379 Q N 0.324 120.193 119.800 0.115 0.000 2.079 379 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 379 Q C 2.593 178.627 176.000 0.056 0.000 0.974 379 Q CA 0.809 56.659 55.803 0.079 0.000 0.840 379 Q CB 0.054 28.842 28.738 0.084 0.000 0.898 379 Q HN 0.361 nan 8.270 nan 0.000 0.430 380 I N -0.270 120.341 120.570 0.070 0.000 2.202 380 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 380 I C 2.199 178.285 176.117 -0.052 0.000 1.091 380 I CA 0.799 62.118 61.300 0.032 0.000 1.368 380 I CB -0.221 37.823 38.000 0.072 0.000 1.058 380 I HN 0.023 nan 8.210 nan 0.000 0.410 381 V N 1.098 120.940 119.914 -0.120 0.000 2.343 381 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 381 V C 2.529 178.534 176.094 -0.148 0.000 1.051 381 V CA 2.020 64.165 62.300 -0.259 0.000 1.036 381 V CB -0.708 30.713 31.823 -0.669 0.000 0.654 381 V HN 0.430 nan 8.190 nan 0.000 0.451 382 K N 0.445 120.806 120.400 -0.065 0.000 2.063 382 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 382 K C 2.150 178.737 176.600 -0.022 0.000 1.048 382 K CA 1.659 57.933 56.287 -0.022 0.000 0.928 382 K CB -0.343 32.168 32.500 0.018 0.000 0.713 382 K HN 0.421 nan 8.250 nan 0.000 0.442 383 A N 0.556 123.365 122.820 -0.018 0.000 1.933 383 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 383 A C 2.202 179.772 177.584 -0.023 0.000 1.175 383 A CA 1.558 53.589 52.037 -0.011 0.000 0.628 383 A CB -0.476 18.524 19.000 0.001 0.000 0.814 383 A HN 0.186 nan 8.150 nan 0.000 0.444 384 V N 0.092 119.976 119.914 -0.051 0.000 2.379 384 V HA -0.204 3.915 4.120 -0.000 0.000 0.245 384 V C 2.483 178.550 176.094 -0.045 0.000 1.044 384 V CA 1.665 63.929 62.300 -0.060 0.000 1.036 384 V CB -0.738 31.010 31.823 -0.124 0.000 0.664 384 V HN 0.569 nan 8.190 nan 0.000 0.453 385 L N 0.430 121.619 121.223 -0.058 0.000 2.187 385 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 385 L C 2.659 179.522 176.870 -0.012 0.000 1.100 385 L CA 1.352 56.168 54.840 -0.039 0.000 0.765 385 L CB -0.801 41.232 42.059 -0.044 0.000 0.904 385 L HN 0.397 nan 8.230 nan 0.000 0.437 386 A N 0.320 123.135 122.820 -0.008 0.000 2.076 386 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 386 A C 2.274 179.863 177.584 0.009 0.000 1.160 386 A CA 1.623 53.661 52.037 0.002 0.000 0.653 386 A CB -0.913 18.088 19.000 0.002 0.000 0.801 386 A HN 0.471 nan 8.150 nan 0.000 0.455 387 G N -1.126 107.681 108.800 0.013 0.000 2.744 387 G HA2 0.222 4.182 3.960 -0.000 0.000 0.211 387 G HA3 0.222 4.182 3.960 -0.000 0.000 0.211 387 G C 0.548 175.470 174.900 0.037 0.000 1.143 387 G CA -0.266 44.849 45.100 0.025 0.000 0.788 387 G HN 0.420 nan 8.290 nan 0.000 0.534 388 L N 1.657 122.903 121.223 0.037 0.000 2.456 388 L HA 0.163 4.503 4.340 -0.000 0.000 0.277 388 L C 0.570 177.462 176.870 0.037 0.000 1.124 388 L CA -0.138 54.732 54.840 0.049 0.000 0.880 388 L CB 0.581 42.654 42.059 0.023 0.000 1.192 388 L HN 0.149 nan 8.230 nan 0.000 0.463 389 K N 0.000 120.426 120.400 0.044 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.306 56.287 0.032 0.000 0.838 389 K CB 0.000 32.517 32.500 0.028 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543