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 2d33_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIPDVSQALA WLEKHPQALK GIQRGLERET LRVNADGTLA TTGHPEALGS DATA SEQUENCE ALTHKWITTD FAEALLEFIT PVDGDIEHML TFMRDLHRYT ARNMGDERMW DATA SEQUENCE PLSMPSYIAE GQDIELAQYG TSNTGRFKTL YREGLKNRYG ALMQTISGVH DATA SEQUENCE YNFSLPMAFW QAKXXXXSGA DAKEKISAGY FRVIRNYYRF GWVIPYLFGA DATA SEQUENCE SPAISSSFLX XXXTSLPFEK TESGMYYLPY ATSLRLSDLG YTNKSQSNLG DATA SEQUENCE ITFNDLYEYV AGLKQAIKTP SEEYAKIGIE KDGKRLQINS NVLQIENELY DATA SEQUENCE APIRPKRVTR SGESPSDALL RGGIEYIEVR SLDINPFSPI GVDEQQVRFL DATA SEQUENCE DLFMVWCALA DAPEMSSSEL AcTRVNWNRV ILEGRKPGLT LGIGcETAQF DATA SEQUENCE PLPQVGKDLF RDLKRVAQTL DSINGGEAYQ KVCDELVACF DNPDLTFSAR DATA SEQUENCE ILRSMIDTGI GGTGKAFAEA YRNLLREEPL EILREEDFVA EREASERRQQ DATA SEQUENCE EMEAADTEPF AVWLEKHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.220 176.300 -0.133 0.000 1.140 1 M CA 0.000 54.892 55.300 -0.680 0.000 0.988 1 M CB 0.000 32.083 32.600 -0.863 0.000 1.302 2 I N 5.060 125.538 120.570 -0.154 0.000 2.598 2 I HA 0.234 4.416 4.170 0.020 0.000 0.284 2 I C -1.629 174.462 176.117 -0.043 0.000 1.140 2 I CA -1.450 59.756 61.300 -0.156 0.000 1.420 2 I CB -0.335 37.533 38.000 -0.219 0.000 1.387 2 I HN 0.283 nan 8.210 nan 0.000 0.553 3 P HA 0.092 nan 4.420 nan 0.000 0.275 3 P C -0.644 176.678 177.300 0.035 0.000 1.270 3 P CA -0.354 62.779 63.100 0.054 0.000 0.791 3 P CB 0.674 32.423 31.700 0.082 0.000 1.089 4 D N -0.732 119.678 120.400 0.018 0.000 2.280 4 D HA 0.223 4.876 4.640 0.020 0.000 0.236 4 D C -0.017 176.274 176.300 -0.015 0.000 1.082 4 D CA -0.556 53.451 54.000 0.013 0.000 0.834 4 D CB 0.450 41.257 40.800 0.011 0.000 1.100 4 D HN -0.053 nan 8.370 nan 0.000 0.486 5 V N 2.899 122.810 119.914 -0.005 0.000 3.166 5 V HA 0.006 4.138 4.120 0.020 0.000 0.332 5 V C 1.921 178.010 176.094 -0.008 0.000 1.434 5 V CA 0.332 62.599 62.300 -0.055 0.000 1.121 5 V CB -0.233 31.510 31.823 -0.134 0.000 1.062 5 V HN 0.597 nan 8.190 nan 0.000 0.489 6 S N 0.389 116.098 115.700 0.015 0.000 2.374 6 S HA -0.317 4.165 4.470 0.020 0.000 0.227 6 S C 1.797 176.418 174.600 0.035 0.000 1.037 6 S CA 1.687 59.905 58.200 0.030 0.000 1.024 6 S CB -0.331 62.886 63.200 0.028 0.000 0.861 6 S HN 0.665 nan 8.310 nan 0.000 0.456 7 Q N 1.236 121.047 119.800 0.018 0.000 2.050 7 Q HA -0.034 4.319 4.340 0.020 0.000 0.202 7 Q C 2.692 178.726 176.000 0.058 0.000 0.980 7 Q CA 1.563 57.383 55.803 0.027 0.000 0.840 7 Q CB -0.518 28.215 28.738 -0.009 0.000 0.898 7 Q HN 0.739 nan 8.270 nan 0.000 0.424 8 A N 0.693 123.520 122.820 0.011 0.000 1.968 8 A HA -0.099 4.234 4.320 0.020 0.000 0.217 8 A C 2.110 179.802 177.584 0.180 0.000 1.169 8 A CA 0.791 52.852 52.037 0.040 0.000 0.638 8 A CB -0.519 18.426 19.000 -0.093 0.000 0.812 8 A HN 0.241 nan 8.150 nan 0.000 0.446 9 L N -0.752 120.536 121.223 0.108 0.000 2.027 9 L HA -0.184 4.169 4.340 0.020 0.000 0.206 9 L C 3.140 180.081 176.870 0.118 0.000 1.074 9 L CA 1.086 55.995 54.840 0.116 0.000 0.745 9 L CB -0.631 41.479 42.059 0.085 0.000 0.898 9 L HN 0.421 nan 8.230 nan 0.000 0.433 10 A N -0.329 122.556 122.820 0.108 0.000 1.917 10 A HA -0.308 4.024 4.320 0.020 0.000 0.219 10 A C 2.015 179.677 177.584 0.129 0.000 1.182 10 A CA 2.045 54.138 52.037 0.094 0.000 0.633 10 A CB -1.258 17.793 19.000 0.085 0.000 0.819 10 A HN 0.670 nan 8.150 nan 0.000 0.448 11 W N 0.361 121.663 121.300 0.003 0.000 2.335 11 W HA -0.178 4.494 4.660 0.020 0.000 0.311 11 W C 1.742 178.295 176.519 0.057 0.000 1.213 11 W CA 1.951 59.299 57.345 0.004 0.000 1.274 11 W CB -0.428 28.964 29.460 -0.112 0.000 1.148 11 W HN 0.302 nan 8.180 nan 0.000 0.498 12 L N 1.387 122.629 121.223 0.031 0.000 2.056 12 L HA -0.121 4.231 4.340 0.020 0.000 0.207 12 L C 2.201 178.950 176.870 -0.201 0.000 1.078 12 L CA 2.367 57.062 54.840 -0.243 0.000 0.749 12 L CB -1.038 41.087 42.059 0.111 0.000 0.901 12 L HN 0.092 nan 8.230 nan 0.000 0.433 13 E N -0.130 120.024 120.200 -0.076 0.000 2.153 13 E HA -0.222 4.140 4.350 0.020 0.000 0.194 13 E C 2.060 178.585 176.600 -0.124 0.000 0.988 13 E CA 1.457 57.813 56.400 -0.073 0.000 0.811 13 E CB -0.208 29.477 29.700 -0.026 0.000 0.746 13 E HN 0.625 nan 8.360 nan 0.000 0.466 14 K N 0.721 121.032 120.400 -0.148 0.000 2.426 14 K HA 0.006 4.338 4.320 0.020 0.000 0.193 14 K C 0.198 176.486 176.600 -0.520 0.000 1.028 14 K CA 0.811 56.947 56.287 -0.252 0.000 1.047 14 K CB -0.230 32.153 32.500 -0.195 0.000 0.821 14 K HN 0.220 nan 8.250 nan 0.000 0.513 15 H N -0.267 118.512 119.070 -0.484 0.000 2.439 15 H HA 0.215 4.783 4.556 0.020 0.000 0.230 15 H C -2.045 173.059 175.328 -0.374 0.000 1.420 15 H CA -1.908 53.845 56.048 -0.493 0.000 1.305 15 H CB 1.244 30.517 29.762 -0.816 0.000 1.667 15 H HN 0.155 nan 8.280 nan 0.000 0.515 16 P HA -0.165 nan 4.420 nan 0.000 0.220 16 P C 1.281 178.532 177.300 -0.081 0.000 1.148 16 P CA 1.024 64.054 63.100 -0.116 0.000 0.803 16 P CB 0.576 32.221 31.700 -0.091 0.000 0.782 17 Q N -0.643 119.111 119.800 -0.076 0.000 2.436 17 Q HA 0.065 4.417 4.340 0.020 0.000 0.209 17 Q C 2.027 178.014 176.000 -0.021 0.000 0.965 17 Q CA 0.925 56.702 55.803 -0.042 0.000 0.910 17 Q CB -0.805 27.909 28.738 -0.040 0.000 0.980 17 Q HN 0.238 nan 8.270 nan 0.000 0.491 18 A N 0.361 123.161 122.820 -0.033 0.000 2.125 18 A HA -0.078 4.254 4.320 0.020 0.000 0.219 18 A C 1.879 179.535 177.584 0.120 0.000 1.156 18 A CA 0.799 52.851 52.037 0.024 0.000 0.671 18 A CB -0.273 18.686 19.000 -0.069 0.000 0.794 18 A HN 0.322 nan 8.150 nan 0.000 0.459 19 L N -1.405 119.850 121.223 0.054 0.000 2.616 19 L HA 0.128 4.480 4.340 0.020 0.000 0.229 19 L C 0.650 177.511 176.870 -0.014 0.000 1.110 19 L CA -0.262 54.590 54.840 0.020 0.000 0.884 19 L CB 0.027 42.080 42.059 -0.009 0.000 1.115 19 L HN 0.105 nan 8.230 nan 0.000 0.481 20 K N 1.289 121.685 120.400 -0.006 0.000 2.447 20 K HA 0.256 4.588 4.320 0.020 0.000 0.281 20 K C 0.853 177.445 176.600 -0.014 0.000 1.031 20 K CA 1.026 57.309 56.287 -0.007 0.000 1.019 20 K CB 0.194 32.691 32.500 -0.005 0.000 0.918 20 K HN 0.212 nan 8.250 nan 0.000 0.476 21 G N 4.008 112.799 108.800 -0.016 0.000 2.138 21 G HA2 -0.214 3.759 3.960 0.020 0.000 0.193 21 G HA3 -0.214 3.759 3.960 0.020 0.000 0.193 21 G C 0.174 175.036 174.900 -0.064 0.000 0.998 21 G CA -0.187 44.895 45.100 -0.030 0.000 0.668 21 G HN 0.609 nan 8.290 nan 0.000 0.516 22 I N 1.063 121.589 120.570 -0.074 0.000 2.919 22 I HA -0.019 4.163 4.170 0.020 0.000 0.303 22 I C 0.545 176.588 176.117 -0.122 0.000 1.221 22 I CA 0.867 62.084 61.300 -0.139 0.000 1.444 22 I CB 0.388 38.366 38.000 -0.037 0.000 1.331 22 I HN 0.158 nan 8.210 nan 0.000 0.572 23 Q N 7.374 127.047 119.800 -0.212 0.000 2.312 23 Q HA 0.625 4.977 4.340 0.020 0.000 0.263 23 Q C -0.806 175.074 176.000 -0.199 0.000 0.995 23 Q CA -0.681 55.018 55.803 -0.173 0.000 0.853 23 Q CB 2.760 31.389 28.738 -0.182 0.000 1.300 23 Q HN 0.600 nan 8.270 nan 0.000 0.448 24 R N -0.214 120.208 120.500 -0.131 0.000 2.808 24 R HA 0.879 5.231 4.340 0.020 0.000 0.272 24 R C -0.479 175.735 176.300 -0.143 0.000 0.995 24 R CA -1.026 54.992 56.100 -0.136 0.000 0.917 24 R CB 2.089 32.400 30.300 0.019 0.000 1.217 24 R HN 0.720 nan 8.270 nan 0.000 0.471 25 G N 1.053 109.757 108.800 -0.159 0.000 2.733 25 G HA2 0.588 4.561 3.960 0.020 0.000 0.297 25 G HA3 0.588 4.561 3.960 0.020 0.000 0.297 25 G C -1.594 173.311 174.900 0.008 0.000 1.422 25 G CA -0.640 44.410 45.100 -0.083 0.000 0.942 25 G HN 0.259 nan 8.290 nan 0.000 0.510 26 L N 0.634 121.910 121.223 0.089 0.000 2.346 26 L HA 0.593 4.945 4.340 0.020 0.000 0.274 26 L C -0.318 176.662 176.870 0.183 0.000 1.007 26 L CA -0.798 54.144 54.840 0.170 0.000 0.818 26 L CB 2.406 44.577 42.059 0.188 0.000 1.284 26 L HN 0.548 nan 8.230 nan 0.000 0.424 27 E N 3.298 123.613 120.200 0.192 0.000 2.210 27 E HA 0.540 4.902 4.350 0.020 0.000 0.266 27 E C -1.075 175.595 176.600 0.117 0.000 0.883 27 E CA -0.945 55.548 56.400 0.156 0.000 0.761 27 E CB 2.848 32.605 29.700 0.095 0.000 1.156 27 E HN 0.220 nan 8.360 nan 0.000 0.412 28 R N 2.750 123.361 120.500 0.186 0.000 2.575 28 R HA 0.286 4.638 4.340 0.020 0.000 0.293 28 R C -1.238 175.168 176.300 0.176 0.000 0.983 28 R CA -0.366 55.855 56.100 0.201 0.000 0.887 28 R CB 1.497 31.993 30.300 0.326 0.000 1.184 28 R HN 0.695 nan 8.270 nan 0.000 0.445 29 E N 1.016 121.279 120.200 0.105 0.000 2.212 29 E HA 0.453 4.815 4.350 0.020 0.000 0.270 29 E C -0.909 175.771 176.600 0.133 0.000 0.956 29 E CA -0.801 55.642 56.400 0.072 0.000 0.825 29 E CB 2.377 32.108 29.700 0.052 0.000 1.167 29 E HN 0.500 nan 8.360 nan 0.000 0.400 30 T N 1.156 115.775 114.554 0.108 0.000 3.393 30 T HA 0.263 4.625 4.350 0.020 0.000 0.359 30 T C -1.439 173.352 174.700 0.152 0.000 1.380 30 T CA -0.671 61.537 62.100 0.181 0.000 1.132 30 T CB 0.489 69.508 68.868 0.251 0.000 1.284 30 T HN 0.342 nan 8.240 nan 0.000 0.477 31 L N 4.560 125.906 121.223 0.205 0.000 2.416 31 L HA 0.479 4.831 4.340 0.020 0.000 0.272 31 L C 1.082 178.047 176.870 0.158 0.000 1.161 31 L CA -0.547 54.386 54.840 0.154 0.000 0.845 31 L CB 0.517 42.656 42.059 0.133 0.000 1.119 31 L HN 0.536 nan 8.230 nan 0.000 0.464 32 R N 2.779 123.339 120.500 0.099 0.000 2.347 32 R HA 0.402 4.754 4.340 0.020 0.000 0.304 32 R C -0.600 175.749 176.300 0.083 0.000 1.072 32 R CA -0.339 55.817 56.100 0.094 0.000 0.980 32 R CB 0.858 31.191 30.300 0.055 0.000 0.986 32 R HN 0.497 nan 8.270 nan 0.000 0.448 33 V N -0.631 119.349 119.914 0.109 0.000 3.102 33 V HA 0.468 4.601 4.120 0.020 0.000 0.312 33 V C -0.294 175.848 176.094 0.080 0.000 1.135 33 V CA -1.397 60.952 62.300 0.082 0.000 1.022 33 V CB 2.174 34.073 31.823 0.128 0.000 1.056 33 V HN 0.597 nan 8.190 nan 0.000 0.436 34 N N 0.886 119.616 118.700 0.050 0.000 2.379 34 N HA 0.410 5.162 4.740 0.020 0.000 0.260 34 N C 1.366 176.921 175.510 0.076 0.000 1.254 34 N CA 0.232 53.312 53.050 0.049 0.000 0.958 34 N CB 1.505 40.007 38.487 0.025 0.000 1.208 34 N HN 1.039 nan 8.380 nan 0.000 0.532 35 A N 0.290 123.147 122.820 0.062 0.000 2.076 35 A HA -0.204 4.128 4.320 0.020 0.000 0.220 35 A C 1.139 178.773 177.584 0.083 0.000 1.160 35 A CA 1.872 53.952 52.037 0.071 0.000 0.653 35 A CB -0.475 18.550 19.000 0.042 0.000 0.801 35 A HN 0.767 nan 8.150 nan 0.000 0.455 36 D N -2.739 117.698 120.400 0.062 0.000 2.340 36 D HA 0.295 4.947 4.640 0.020 0.000 0.220 36 D C 1.157 177.493 176.300 0.059 0.000 1.039 36 D CA 0.877 54.909 54.000 0.053 0.000 0.866 36 D CB -0.489 40.325 40.800 0.023 0.000 0.913 36 D HN 0.740 nan 8.370 nan 0.000 0.523 37 G N 0.059 108.905 108.800 0.076 0.000 2.175 37 G HA2 -0.256 3.716 3.960 0.020 0.000 0.244 37 G HA3 -0.256 3.716 3.960 0.020 0.000 0.244 37 G C 0.474 175.250 174.900 -0.205 0.000 0.982 37 G CA 0.438 45.522 45.100 -0.027 0.000 0.641 37 G HN 0.788 nan 8.290 nan 0.000 0.527 38 T N -0.259 114.241 114.554 -0.089 0.000 2.913 38 T HA 0.684 5.046 4.350 0.020 0.000 0.287 38 T C 0.747 175.403 174.700 -0.073 0.000 1.008 38 T CA -0.901 61.145 62.100 -0.090 0.000 1.067 38 T CB 1.678 70.524 68.868 -0.037 0.000 0.996 38 T HN 0.521 nan 8.240 nan 0.000 0.513 39 L N 2.004 123.184 121.223 -0.071 0.000 2.499 39 L HA 0.318 4.670 4.340 0.020 0.000 0.273 39 L C 1.318 178.179 176.870 -0.016 0.000 1.195 39 L CA -0.674 54.143 54.840 -0.039 0.000 0.882 39 L CB -0.236 41.806 42.059 -0.028 0.000 1.133 39 L HN 0.990 nan 8.230 nan 0.000 0.483 40 A N 2.612 125.432 122.820 -0.000 0.000 2.483 40 A HA 0.260 4.592 4.320 0.020 0.000 0.238 40 A C 1.032 178.610 177.584 -0.010 0.000 1.070 40 A CA 0.280 52.317 52.037 0.000 0.000 0.770 40 A CB 0.143 19.148 19.000 0.008 0.000 1.008 40 A HN 0.878 nan 8.150 nan 0.000 0.497 41 T N -1.241 113.305 114.554 -0.014 0.000 3.085 41 T HA 0.233 4.595 4.350 0.020 0.000 0.264 41 T C 0.689 175.375 174.700 -0.023 0.000 1.019 41 T CA 0.396 62.483 62.100 -0.021 0.000 0.910 41 T CB -0.953 67.902 68.868 -0.022 0.000 1.059 41 T HN 0.929 nan 8.240 nan 0.000 0.542 42 T N 0.011 114.554 114.554 -0.018 0.000 2.748 42 T HA 0.553 4.915 4.350 0.020 0.000 0.304 42 T C 0.980 175.668 174.700 -0.019 0.000 1.041 42 T CA -0.296 61.793 62.100 -0.019 0.000 1.033 42 T CB 0.616 69.474 68.868 -0.016 0.000 0.995 42 T HN 0.354 nan 8.240 nan 0.000 0.536 43 G N -0.912 107.878 108.800 -0.017 0.000 2.580 43 G HA2 0.344 4.316 3.960 0.020 0.000 0.278 43 G HA3 0.344 4.316 3.960 0.020 0.000 0.278 43 G C -0.373 174.546 174.900 0.031 0.000 1.212 43 G CA -0.704 44.392 45.100 -0.006 0.000 0.939 43 G HN 0.998 nan 8.290 nan 0.000 0.513 44 H N 0.687 119.708 119.070 -0.080 0.000 3.195 44 H HA 0.107 4.675 4.556 0.020 0.000 0.302 44 H C -1.781 173.524 175.328 -0.039 0.000 0.950 44 H CA -0.816 55.191 56.048 -0.069 0.000 1.398 44 H CB 0.195 29.906 29.762 -0.084 0.000 1.377 44 H HN 0.079 nan 8.280 nan 0.000 0.572 45 P HA -0.055 nan 4.420 nan 0.000 0.265 45 P C 0.893 178.085 177.300 -0.180 0.000 1.193 45 P CA 0.131 63.108 63.100 -0.206 0.000 0.765 45 P CB 0.727 32.305 31.700 -0.204 0.000 0.823 46 E N 2.517 122.672 120.200 -0.074 0.000 2.086 46 E HA -0.279 4.083 4.350 0.020 0.000 0.200 46 E C 2.123 178.731 176.600 0.014 0.000 1.012 46 E CA 1.949 58.338 56.400 -0.018 0.000 0.812 46 E CB -1.081 28.617 29.700 -0.003 0.000 0.743 46 E HN 0.671 nan 8.360 nan 0.000 0.453 47 A N 0.035 122.863 122.820 0.014 0.000 2.125 47 A HA -0.012 4.320 4.320 0.020 0.000 0.219 47 A C 2.101 179.807 177.584 0.202 0.000 1.156 47 A CA 1.181 53.289 52.037 0.119 0.000 0.671 47 A CB -0.496 18.558 19.000 0.090 0.000 0.794 47 A HN 0.437 nan 8.150 nan 0.000 0.459 48 L N -1.742 119.511 121.223 0.049 0.000 2.567 48 L HA 0.272 4.624 4.340 0.020 0.000 0.225 48 L C 1.667 178.638 176.870 0.168 0.000 1.119 48 L CA 0.203 55.072 54.840 0.049 0.000 0.871 48 L CB -0.919 40.991 42.059 -0.248 0.000 1.036 48 L HN 0.559 nan 8.230 nan 0.000 0.459 49 G N 0.795 109.692 108.800 0.163 0.000 2.550 49 G HA2 -0.353 3.619 3.960 0.020 0.000 0.277 49 G HA3 -0.353 3.619 3.960 0.020 0.000 0.277 49 G C 0.085 175.133 174.900 0.248 0.000 1.190 49 G CA 0.121 45.345 45.100 0.207 0.000 0.971 49 G HN 0.335 nan 8.290 nan 0.000 0.559 50 S N 0.863 116.707 115.700 0.240 0.000 2.430 50 S HA 0.633 5.116 4.470 0.020 0.000 0.289 50 S C 1.461 176.191 174.600 0.218 0.000 1.143 50 S CA 0.495 58.813 58.200 0.197 0.000 1.067 50 S CB 1.021 64.295 63.200 0.124 0.000 0.964 50 S HN 2.040 nan 8.310 nan 0.000 0.485 51 A N 5.177 128.080 122.820 0.139 0.000 2.019 51 A HA -0.018 4.315 4.320 0.020 0.000 0.219 51 A C 1.901 179.603 177.584 0.198 0.000 1.164 51 A CA 1.270 53.322 52.037 0.026 0.000 0.644 51 A CB -0.666 18.099 19.000 -0.391 0.000 0.805 51 A HN 0.867 nan 8.150 nan 0.000 0.449 52 L N 0.226 121.603 121.223 0.257 0.000 2.083 52 L HA -0.109 4.243 4.340 0.020 0.000 0.209 52 L C 2.364 179.267 176.870 0.055 0.000 1.083 52 L CA 2.838 57.762 54.840 0.139 0.000 0.752 52 L CB -0.411 41.719 42.059 0.118 0.000 0.899 52 L HN 0.557 nan 8.230 nan 0.000 0.433 53 T N -5.497 109.106 114.554 0.081 0.000 3.004 53 T HA 0.095 4.457 4.350 0.020 0.000 0.266 53 T C 0.956 175.672 174.700 0.027 0.000 0.986 53 T CA -0.413 61.705 62.100 0.030 0.000 0.902 53 T CB -0.604 68.264 68.868 0.001 0.000 1.118 53 T HN 0.268 nan 8.240 nan 0.000 0.522 54 H N 1.974 121.031 119.070 -0.022 0.000 2.948 54 H HA 0.207 4.776 4.556 0.021 0.000 0.351 54 H C 0.923 176.165 175.328 -0.144 0.000 1.079 54 H CA 0.822 56.822 56.048 -0.081 0.000 1.407 54 H CB 1.101 30.877 29.762 0.024 0.000 1.373 54 H HN 0.208 nan 8.280 nan 0.000 0.605 55 K N 2.933 123.092 120.400 -0.402 0.000 2.155 55 K HA -0.083 4.249 4.320 0.020 0.000 0.203 55 K C 1.170 177.736 176.600 -0.058 0.000 1.052 55 K CA 1.266 57.305 56.287 -0.414 0.000 0.948 55 K CB 0.363 32.248 32.500 -1.026 0.000 0.728 55 K HN 0.613 nan 8.250 nan 0.000 0.448 56 W N -0.565 121.063 121.300 0.547 0.000 2.835 56 W HA 0.364 5.036 4.660 0.020 0.000 0.278 56 W C 0.092 176.842 176.519 0.385 0.000 1.075 56 W CA -0.279 57.341 57.345 0.458 0.000 1.439 56 W CB 0.412 30.183 29.460 0.518 0.000 0.927 56 W HN -0.212 nan 8.180 nan 0.000 0.604 57 I N 0.905 121.733 120.570 0.430 0.000 2.447 57 I HA 0.429 4.611 4.170 0.020 0.000 0.287 57 I C 0.102 176.244 176.117 0.040 0.000 1.023 57 I CA 0.055 61.441 61.300 0.144 0.000 1.083 57 I CB 2.309 40.319 38.000 0.018 0.000 1.245 57 I HN -0.362 nan 8.210 nan 0.000 0.434 58 T N 3.062 117.632 114.554 0.027 0.000 2.618 58 T HA 0.645 5.007 4.350 0.020 0.000 0.286 58 T C -0.712 173.936 174.700 -0.086 0.000 1.027 58 T CA -0.264 61.840 62.100 0.007 0.000 1.063 58 T CB 1.872 70.791 68.868 0.085 0.000 1.440 58 T HN 0.672 nan 8.240 nan 0.000 0.505 59 T N -0.398 114.118 114.554 -0.063 0.000 2.924 59 T HA 0.659 5.021 4.350 0.020 0.000 0.291 59 T C -0.045 174.696 174.700 0.068 0.000 1.045 59 T CA -0.634 61.420 62.100 -0.075 0.000 1.015 59 T CB 1.984 70.716 68.868 -0.227 0.000 1.103 59 T HN 0.589 nan 8.240 nan 0.000 0.496 60 D N -0.488 119.958 120.400 0.077 0.000 3.009 60 D HA 0.313 4.965 4.640 0.020 0.000 0.243 60 D C 1.212 177.640 176.300 0.213 0.000 1.204 60 D CA -0.623 53.476 54.000 0.165 0.000 1.171 60 D CB 0.054 40.949 40.800 0.158 0.000 0.954 60 D HN 0.457 nan 8.370 nan 0.000 0.241 61 F N 0.798 120.796 119.950 0.080 0.000 2.163 61 F HA 0.335 4.874 4.527 0.020 0.000 0.297 61 F C 0.508 176.316 175.800 0.012 0.000 1.094 61 F CA 0.945 58.978 58.000 0.056 0.000 1.290 61 F CB -0.183 38.840 39.000 0.038 0.000 1.017 61 F HN 0.114 nan 8.300 nan 0.000 0.483 62 A N 0.110 122.924 122.820 -0.010 0.000 2.306 62 A HA 0.351 4.683 4.320 0.020 0.000 0.330 62 A C 0.999 178.486 177.584 -0.161 0.000 1.146 62 A CA -0.128 51.802 52.037 -0.178 0.000 0.827 62 A CB 0.904 19.966 19.000 0.103 0.000 1.178 62 A HN 0.329 nan 8.150 nan 0.000 0.490 63 E N 1.216 121.295 120.200 -0.203 0.000 2.160 63 E HA -0.153 4.210 4.350 0.020 0.000 0.195 63 E C 1.589 178.140 176.600 -0.081 0.000 0.991 63 E CA 2.201 58.493 56.400 -0.180 0.000 0.810 63 E CB -0.140 29.460 29.700 -0.167 0.000 0.742 63 E HN 0.715 nan 8.360 nan 0.000 0.466 64 A N -0.311 122.487 122.820 -0.038 0.000 2.251 64 A HA 0.141 4.474 4.320 0.020 0.000 0.209 64 A C 0.637 178.236 177.584 0.026 0.000 1.187 64 A CA -0.163 51.877 52.037 0.006 0.000 0.823 64 A CB -0.051 18.956 19.000 0.012 0.000 0.846 64 A HN 0.227 nan 8.150 nan 0.000 0.486 65 L N 1.284 122.519 121.223 0.021 0.000 2.315 65 L HA 0.436 4.788 4.340 0.020 0.000 0.278 65 L C -0.339 176.523 176.870 -0.013 0.000 1.088 65 L CA -0.448 54.417 54.840 0.043 0.000 0.899 65 L CB -0.085 42.038 42.059 0.106 0.000 1.277 65 L HN 0.239 nan 8.230 nan 0.000 0.431 66 L N 3.698 124.885 121.223 -0.059 0.000 2.461 66 L HA 0.276 4.628 4.340 0.020 0.000 0.272 66 L C 0.403 177.109 176.870 -0.274 0.000 1.197 66 L CA 0.267 54.983 54.840 -0.207 0.000 0.836 66 L CB 0.607 42.440 42.059 -0.377 0.000 1.105 66 L HN 0.594 nan 8.230 nan 0.000 0.477 67 E N 1.891 121.888 120.200 -0.337 0.000 2.263 67 E HA 0.389 4.751 4.350 0.020 0.000 0.268 67 E C -1.681 174.748 176.600 -0.286 0.000 0.884 67 E CA -0.674 55.585 56.400 -0.235 0.000 0.766 67 E CB 1.253 30.928 29.700 -0.041 0.000 1.196 67 E HN 0.222 nan 8.360 nan 0.000 0.416 68 F N 4.211 124.230 119.950 0.114 0.000 2.420 68 F HA 0.502 5.040 4.527 0.019 0.000 0.342 68 F C 0.169 176.095 175.800 0.210 0.000 1.113 68 F CA -0.619 57.483 58.000 0.170 0.000 1.059 68 F CB 1.047 40.130 39.000 0.137 0.000 1.128 68 F HN 0.306 nan 8.300 nan 0.000 0.475 69 I N 2.486 123.330 120.570 0.456 0.000 2.439 69 I HA 0.262 4.444 4.170 0.020 0.000 0.285 69 I C -0.310 176.008 176.117 0.336 0.000 1.021 69 I CA -0.791 60.710 61.300 0.335 0.000 1.091 69 I CB 2.062 40.230 38.000 0.279 0.000 1.242 69 I HN 0.598 nan 8.210 nan 0.000 0.439 70 T N 3.443 118.117 114.554 0.201 0.000 2.897 70 T HA 0.480 4.842 4.350 0.020 0.000 0.294 70 T C -2.432 172.202 174.700 -0.111 0.000 1.004 70 T CA -1.696 60.399 62.100 -0.008 0.000 1.106 70 T CB 0.877 69.715 68.868 -0.050 0.000 0.949 70 T HN 0.204 nan 8.240 nan 0.000 0.520 71 P HA 0.182 nan 4.420 nan 0.000 0.271 71 P C 0.295 177.481 177.300 -0.190 0.000 1.218 71 P CA -0.696 62.294 63.100 -0.184 0.000 0.780 71 P CB 0.388 31.955 31.700 -0.222 0.000 0.901 72 V N 2.618 122.445 119.914 -0.146 0.000 2.720 72 V HA 0.043 4.175 4.120 0.020 0.000 0.307 72 V C 0.009 176.023 176.094 -0.132 0.000 1.071 72 V CA 1.166 63.370 62.300 -0.160 0.000 1.199 72 V CB -0.044 31.664 31.823 -0.192 0.000 0.900 72 V HN 0.641 nan 8.190 nan 0.000 0.494 73 D N 3.287 123.620 120.400 -0.111 0.000 2.837 73 D HA 0.446 5.098 4.640 0.020 0.000 0.220 73 D C 0.379 176.648 176.300 -0.051 0.000 1.236 73 D CA 0.200 54.155 54.000 -0.074 0.000 0.838 73 D CB 2.102 42.887 40.800 -0.026 0.000 1.647 73 D HN 0.567 nan 8.370 nan 0.000 0.486 74 G N 1.428 110.199 108.800 -0.049 0.000 3.088 74 G HA2 0.111 4.083 3.960 0.020 0.000 0.217 74 G HA3 0.111 4.083 3.960 0.020 0.000 0.217 74 G C 0.146 175.056 174.900 0.015 0.000 1.159 74 G CA -0.102 44.983 45.100 -0.024 0.000 0.760 74 G HN 0.407 nan 8.290 nan 0.000 0.550 75 D N -0.324 120.092 120.400 0.026 0.000 2.425 75 D HA 0.398 5.050 4.640 0.020 0.000 0.240 75 D C 1.492 177.855 176.300 0.105 0.000 1.080 75 D CA -0.657 53.380 54.000 0.063 0.000 0.836 75 D CB 1.156 41.982 40.800 0.045 0.000 1.125 75 D HN -0.050 nan 8.370 nan 0.000 0.525 76 I N 2.619 123.247 120.570 0.096 0.000 2.163 76 I HA -0.205 3.977 4.170 0.020 0.000 0.243 76 I C 2.200 178.362 176.117 0.075 0.000 1.085 76 I CA 1.123 62.477 61.300 0.091 0.000 1.347 76 I CB -0.116 37.924 38.000 0.067 0.000 1.044 76 I HN 0.640 nan 8.210 nan 0.000 0.408 77 E N 0.380 120.620 120.200 0.066 0.000 2.072 77 E HA -0.301 4.062 4.350 0.020 0.000 0.191 77 E C 2.337 178.983 176.600 0.076 0.000 0.985 77 E CA 1.158 57.589 56.400 0.052 0.000 0.801 77 E CB -0.208 29.516 29.700 0.039 0.000 0.750 77 E HN 0.516 nan 8.360 nan 0.000 0.452 78 H N 0.735 119.820 119.070 0.025 0.000 2.352 78 H HA -0.171 4.398 4.556 0.021 0.000 0.299 78 H C 2.195 177.560 175.328 0.062 0.000 1.097 78 H CA 1.946 58.017 56.048 0.037 0.000 1.311 78 H CB -0.148 29.627 29.762 0.022 0.000 1.377 78 H HN 0.331 nan 8.280 nan 0.000 0.504 79 M N 0.305 119.979 119.600 0.123 0.000 2.099 79 M HA -0.135 4.357 4.480 0.020 0.000 0.262 79 M C 2.090 178.428 176.300 0.063 0.000 1.067 79 M CA 1.346 56.690 55.300 0.073 0.000 1.124 79 M CB -0.094 32.553 32.600 0.078 0.000 1.353 79 M HN 0.227 nan 8.290 nan 0.000 0.410 80 L N -0.259 120.989 121.223 0.041 0.000 2.083 80 L HA -0.180 4.173 4.340 0.020 0.000 0.209 80 L C 2.338 179.191 176.870 -0.028 0.000 1.083 80 L CA 1.516 56.360 54.840 0.007 0.000 0.752 80 L CB -1.077 40.975 42.059 -0.011 0.000 0.899 80 L HN 0.364 nan 8.230 nan 0.000 0.433 81 T N -0.379 114.147 114.554 -0.046 0.000 2.777 81 T HA -0.199 4.163 4.350 0.020 0.000 0.266 81 T C 1.618 176.257 174.700 -0.101 0.000 1.040 81 T CA 1.294 63.341 62.100 -0.089 0.000 1.141 81 T CB -0.335 68.467 68.868 -0.109 0.000 0.868 81 T HN 0.184 nan 8.240 nan 0.000 0.444 82 F N 1.603 121.394 119.950 -0.265 0.000 2.069 82 F HA -0.152 4.387 4.527 0.020 0.000 0.298 82 F C 2.347 178.056 175.800 -0.152 0.000 1.113 82 F CA 1.558 59.400 58.000 -0.264 0.000 1.214 82 F CB -0.402 38.419 39.000 -0.299 0.000 0.978 82 F HN 0.030 nan 8.300 nan 0.000 0.474 83 M N 0.531 120.243 119.600 0.186 0.000 2.108 83 M HA -0.208 4.284 4.480 0.020 0.000 0.261 83 M C 2.291 178.584 176.300 -0.012 0.000 1.066 83 M CA 1.793 57.172 55.300 0.131 0.000 1.107 83 M CB -0.634 32.027 32.600 0.103 0.000 1.356 83 M HN 0.133 nan 8.290 nan 0.000 0.406 84 R N -0.350 120.091 120.500 -0.099 0.000 2.092 84 R HA -0.150 4.202 4.340 0.020 0.000 0.231 84 R C 1.631 177.862 176.300 -0.115 0.000 1.119 84 R CA 1.838 57.844 56.100 -0.156 0.000 0.970 84 R CB -0.343 29.861 30.300 -0.159 0.000 0.864 84 R HN 0.406 nan 8.270 nan 0.000 0.440 85 D N 0.571 120.885 120.400 -0.143 0.000 2.123 85 D HA -0.183 4.469 4.640 0.020 0.000 0.196 85 D C 1.904 178.183 176.300 -0.036 0.000 0.992 85 D CA 1.164 55.097 54.000 -0.111 0.000 0.833 85 D CB -0.167 40.505 40.800 -0.212 0.000 0.954 85 D HN 0.271 nan 8.370 nan 0.000 0.455 86 L N -0.177 121.001 121.223 -0.075 0.000 2.042 86 L HA -0.208 4.144 4.340 0.020 0.000 0.210 86 L C 2.361 179.073 176.870 -0.263 0.000 1.076 86 L CA 1.249 56.089 54.840 -0.001 0.000 0.749 86 L CB -0.567 41.495 42.059 0.004 0.000 0.893 86 L HN 0.112 nan 8.230 nan 0.000 0.432 87 H N -0.310 118.446 119.070 -0.524 0.000 2.357 87 H HA -0.069 4.499 4.556 0.020 0.000 0.301 87 H C 2.479 177.675 175.328 -0.220 0.000 1.082 87 H CA 1.362 57.120 56.048 -0.482 0.000 1.342 87 H CB 0.008 29.514 29.762 -0.426 0.000 1.389 87 H HN 0.144 nan 8.280 nan 0.000 0.511 88 R N -0.736 119.729 120.500 -0.059 0.000 2.073 88 R HA -0.178 4.175 4.340 0.020 0.000 0.234 88 R C 1.946 178.170 176.300 -0.126 0.000 1.134 88 R CA 1.601 57.659 56.100 -0.071 0.000 0.952 88 R CB -0.454 29.811 30.300 -0.058 0.000 0.850 88 R HN 0.355 nan 8.270 nan 0.000 0.433 89 Y N 1.475 121.564 120.300 -0.351 0.000 2.200 89 Y HA -0.184 4.378 4.550 0.021 0.000 0.290 89 Y C 2.202 177.898 175.900 -0.339 0.000 1.137 89 Y CA 1.728 59.508 58.100 -0.533 0.000 1.163 89 Y CB -0.210 37.397 38.460 -1.422 0.000 0.988 89 Y HN -0.046 nan 8.280 nan 0.000 0.518 90 T N 0.320 114.765 114.554 -0.182 0.000 2.777 90 T HA -0.160 4.202 4.350 0.020 0.000 0.266 90 T C 2.108 176.729 174.700 -0.131 0.000 1.040 90 T CA 1.301 63.339 62.100 -0.102 0.000 1.141 90 T CB -0.700 68.251 68.868 0.138 0.000 0.868 90 T HN 0.456 nan 8.240 nan 0.000 0.444 91 A N 2.252 125.016 122.820 -0.094 0.000 2.019 91 A HA -0.113 4.219 4.320 0.020 0.000 0.219 91 A C 2.173 179.693 177.584 -0.107 0.000 1.164 91 A CA 1.335 53.340 52.037 -0.052 0.000 0.644 91 A CB -0.450 18.544 19.000 -0.010 0.000 0.805 91 A HN 0.643 nan 8.150 nan 0.000 0.449 92 R N -1.629 118.751 120.500 -0.199 0.000 2.427 92 R HA 0.220 4.573 4.340 0.020 0.000 0.262 92 R C -0.435 175.703 176.300 -0.271 0.000 0.943 92 R CA 0.118 56.095 56.100 -0.205 0.000 1.081 92 R CB -0.072 30.109 30.300 -0.198 0.000 1.166 92 R HN 0.244 nan 8.270 nan 0.000 0.534 93 N N 1.456 119.972 118.700 -0.306 0.000 2.517 93 N HA 0.139 4.891 4.740 0.020 0.000 0.285 93 N C -0.003 175.400 175.510 -0.178 0.000 1.528 93 N CA -0.036 52.838 53.050 -0.293 0.000 0.892 93 N CB 1.320 39.506 38.487 -0.503 0.000 1.356 93 N HN 0.406 nan 8.380 nan 0.000 0.495 94 M N -2.411 117.116 119.600 -0.122 0.000 2.875 94 M HA 0.380 4.872 4.480 0.020 0.000 0.403 94 M C 0.655 176.924 176.300 -0.051 0.000 1.304 94 M CA -0.524 54.730 55.300 -0.077 0.000 0.854 94 M CB 0.574 33.145 32.600 -0.049 0.000 1.415 94 M HN -0.029 nan 8.290 nan 0.000 0.505 95 G N 2.953 111.719 108.800 -0.057 0.000 2.596 95 G HA2 -0.392 3.580 3.960 0.020 0.000 0.295 95 G HA3 -0.392 3.580 3.960 0.020 0.000 0.295 95 G C -0.007 174.878 174.900 -0.026 0.000 1.240 95 G CA 0.884 45.961 45.100 -0.039 0.000 0.985 95 G HN 0.844 nan 8.290 nan 0.000 0.555 96 D N 1.507 121.899 120.400 -0.013 0.000 2.336 96 D HA 0.210 4.862 4.640 0.020 0.000 0.229 96 D C 0.818 177.126 176.300 0.013 0.000 1.061 96 D CA 0.933 54.932 54.000 -0.002 0.000 0.875 96 D CB -0.117 40.682 40.800 -0.001 0.000 0.904 96 D HN 0.763 nan 8.370 nan 0.000 0.525 97 E N 0.438 120.645 120.200 0.013 0.000 2.345 97 E HA 0.382 4.744 4.350 0.020 0.000 0.259 97 E C 0.799 177.431 176.600 0.053 0.000 1.117 97 E CA -0.639 55.782 56.400 0.035 0.000 0.913 97 E CB 0.954 30.671 29.700 0.028 0.000 1.057 97 E HN 0.161 nan 8.360 nan 0.000 0.432 98 R N 0.571 121.126 120.500 0.091 0.000 2.906 98 R HA 0.475 4.827 4.340 0.020 0.000 0.258 98 R C -1.190 175.213 176.300 0.172 0.000 1.156 98 R CA -0.886 55.285 56.100 0.120 0.000 0.996 98 R CB 0.612 30.983 30.300 0.119 0.000 1.259 98 R HN 0.456 nan 8.270 nan 0.000 0.462 99 M N 1.048 120.772 119.600 0.207 0.000 2.227 99 M HA 0.338 4.830 4.480 0.020 0.000 0.335 99 M C -0.603 175.882 176.300 0.307 0.000 1.053 99 M CA -0.552 54.900 55.300 0.253 0.000 0.973 99 M CB 1.984 34.740 32.600 0.262 0.000 1.623 99 M HN 0.402 nan 8.290 nan 0.000 0.434 100 W N 6.587 127.960 121.300 0.120 0.000 2.308 100 W HA 0.142 4.809 4.660 0.012 0.000 0.324 100 W C -2.032 174.560 176.519 0.122 0.000 1.387 100 W CA -0.986 56.425 57.345 0.109 0.000 1.250 100 W CB 1.066 30.579 29.460 0.089 0.000 1.257 100 W HN 0.449 nan 8.180 nan 0.000 0.554 101 P HA 0.117 nan 4.420 nan 0.000 0.268 101 P C -0.294 176.814 177.300 -0.320 0.000 1.329 101 P CA 0.524 63.486 63.100 -0.230 0.000 0.899 101 P CB 0.491 32.097 31.700 -0.156 0.000 1.378 102 L N -1.534 119.454 121.223 -0.392 0.000 2.286 102 L HA 0.430 4.783 4.340 0.020 0.000 0.265 102 L C 1.670 178.597 176.870 0.095 0.000 1.012 102 L CA -0.732 54.015 54.840 -0.155 0.000 0.818 102 L CB 1.025 43.013 42.059 -0.119 0.000 1.337 102 L HN -0.381 nan 8.230 nan 0.000 0.438 103 S N 0.318 116.074 115.700 0.093 0.000 2.368 103 S HA 0.122 4.605 4.470 0.020 0.000 0.224 103 S C 0.714 175.410 174.600 0.160 0.000 1.029 103 S CA 0.990 59.275 58.200 0.140 0.000 0.988 103 S CB -0.018 63.254 63.200 0.120 0.000 0.838 103 S HN 0.367 nan 8.310 nan 0.000 0.462 104 M N 2.428 122.105 119.600 0.129 0.000 2.120 104 M HA 0.367 4.859 4.480 0.020 0.000 0.354 104 M C -2.697 173.703 176.300 0.167 0.000 1.287 104 M CA -2.795 52.515 55.300 0.018 0.000 1.103 104 M CB -0.144 32.398 32.600 -0.096 0.000 1.623 104 M HN -0.118 nan 8.290 nan 0.000 0.471 105 P HA 0.132 nan 4.420 nan 0.000 0.272 105 P C -0.130 177.075 177.300 -0.158 0.000 1.240 105 P CA -0.276 62.705 63.100 -0.199 0.000 0.791 105 P CB 0.336 31.995 31.700 -0.068 0.000 0.978 106 S N 0.102 115.623 115.700 -0.298 0.000 2.641 106 S HA 0.165 4.647 4.470 0.020 0.000 0.261 106 S C -0.197 174.456 174.600 0.088 0.000 1.257 106 S CA -0.486 57.689 58.200 -0.043 0.000 0.983 106 S CB -0.345 62.834 63.200 -0.034 0.000 0.990 106 S HN 0.393 nan 8.310 nan 0.000 0.572 107 Y N 0.684 121.001 120.300 0.028 0.000 2.944 107 Y HA 0.128 4.690 4.550 0.020 0.000 0.340 107 Y C -0.272 175.658 175.900 0.049 0.000 1.275 107 Y CA 0.373 58.517 58.100 0.073 0.000 1.590 107 Y CB -0.261 38.212 38.460 0.023 0.000 1.218 107 Y HN 0.421 nan 8.280 nan 0.000 0.576 108 I N 6.787 127.296 120.570 -0.101 0.000 2.436 108 I HA 0.320 4.502 4.170 0.020 0.000 0.289 108 I C 0.632 176.593 176.117 -0.260 0.000 1.010 108 I CA -0.403 60.840 61.300 -0.097 0.000 1.098 108 I CB 1.888 39.795 38.000 -0.155 0.000 1.266 108 I HN 0.794 nan 8.210 nan 0.000 0.434 109 A N 4.630 127.449 122.820 -0.001 0.000 1.935 109 A HA 0.123 4.456 4.320 0.020 0.000 0.214 109 A C 0.746 178.290 177.584 -0.067 0.000 1.178 109 A CA 1.146 53.206 52.037 0.037 0.000 0.640 109 A CB 0.130 19.245 19.000 0.192 0.000 0.825 109 A HN 0.633 nan 8.150 nan 0.000 0.447 110 E N -0.441 119.714 120.200 -0.075 0.000 2.518 110 E HA 0.335 4.698 4.350 0.020 0.000 0.240 110 E C 0.917 177.455 176.600 -0.103 0.000 0.996 110 E CA 0.119 56.471 56.400 -0.080 0.000 0.768 110 E CB 0.724 30.398 29.700 -0.042 0.000 1.329 110 E HN 0.238 nan 8.360 nan 0.000 0.408 111 G N 2.009 110.718 108.800 -0.153 0.000 2.469 111 G HA2 -0.419 3.553 3.960 0.020 0.000 0.219 111 G HA3 -0.419 3.553 3.960 0.020 0.000 0.219 111 G C 1.384 176.244 174.900 -0.067 0.000 1.150 111 G CA 1.560 46.573 45.100 -0.145 0.000 0.763 111 G HN 0.543 nan 8.290 nan 0.000 0.561 112 Q N 0.134 119.900 119.800 -0.058 0.000 2.439 112 Q HA -0.030 4.323 4.340 0.020 0.000 0.211 112 Q C 2.033 178.019 176.000 -0.024 0.000 0.978 112 Q CA 1.800 57.584 55.803 -0.031 0.000 0.897 112 Q CB -0.416 28.303 28.738 -0.033 0.000 0.956 112 Q HN 0.506 nan 8.270 nan 0.000 0.483 113 D N -0.734 119.647 120.400 -0.030 0.000 2.348 113 D HA 0.158 4.810 4.640 0.020 0.000 0.211 113 D C 0.159 176.444 176.300 -0.025 0.000 0.998 113 D CA -0.131 53.852 54.000 -0.027 0.000 0.873 113 D CB 0.097 40.880 40.800 -0.028 0.000 0.925 113 D HN 0.618 nan 8.370 nan 0.000 0.524 114 I N 1.845 122.408 120.570 -0.013 0.000 2.517 114 I HA -0.040 4.143 4.170 0.020 0.000 0.285 114 I C 1.006 177.101 176.117 -0.036 0.000 1.106 114 I CA 0.019 61.318 61.300 -0.002 0.000 1.402 114 I CB 0.438 38.472 38.000 0.057 0.000 1.399 114 I HN -0.199 nan 8.210 nan 0.000 0.535 115 E N 6.615 126.776 120.200 -0.065 0.000 2.415 115 E HA 0.139 4.501 4.350 0.020 0.000 0.263 115 E C -0.541 175.935 176.600 -0.206 0.000 0.995 115 E CA -0.425 55.905 56.400 -0.116 0.000 0.915 115 E CB 0.686 30.323 29.700 -0.106 0.000 0.951 115 E HN 0.426 nan 8.360 nan 0.000 0.449 116 L N 2.747 123.799 121.223 -0.285 0.000 2.467 116 L HA 0.148 4.501 4.340 0.020 0.000 0.270 116 L C 0.622 177.257 176.870 -0.391 0.000 1.205 116 L CA -0.486 54.071 54.840 -0.472 0.000 0.828 116 L CB 0.441 42.250 42.059 -0.417 0.000 1.101 116 L HN 0.590 nan 8.230 nan 0.000 0.479 117 A N 2.798 125.353 122.820 -0.442 0.000 2.546 117 A HA 0.129 4.461 4.320 0.020 0.000 0.243 117 A C -0.104 177.106 177.584 -0.624 0.000 1.063 117 A CA -0.152 51.576 52.037 -0.515 0.000 0.757 117 A CB -0.023 18.691 19.000 -0.477 0.000 0.991 117 A HN 0.625 nan 8.150 nan 0.000 0.503 118 Q N 1.251 120.655 119.800 -0.660 0.000 2.290 118 Q HA 0.411 4.763 4.340 0.020 0.000 0.259 118 Q C -1.297 174.343 176.000 -0.600 0.000 0.941 118 Q CA 0.021 55.545 55.803 -0.465 0.000 0.912 118 Q CB 1.287 29.861 28.738 -0.274 0.000 1.244 118 Q HN 0.748 nan 8.270 nan 0.000 0.441 119 Y N 0.038 120.276 120.300 -0.103 0.000 2.715 119 Y HA 0.372 4.934 4.550 0.021 0.000 0.255 119 Y C 1.105 176.950 175.900 -0.091 0.000 1.139 119 Y CA 0.179 58.226 58.100 -0.089 0.000 1.151 119 Y CB 0.722 39.136 38.460 -0.077 0.000 1.201 119 Y HN 0.880 nan 8.280 nan 0.000 0.556 120 G N 0.697 109.497 108.800 -0.001 0.000 2.693 120 G HA2 -0.291 3.681 3.960 0.020 0.000 0.226 120 G HA3 -0.291 3.681 3.960 0.020 0.000 0.226 120 G C 0.774 175.628 174.900 -0.076 0.000 1.354 120 G CA 0.121 45.201 45.100 -0.033 0.000 0.873 120 G HN 0.440 nan 8.290 nan 0.000 0.562 121 T N -2.151 112.347 114.554 -0.092 0.000 3.054 121 T HA 0.535 4.897 4.350 0.020 0.000 0.255 121 T C 1.462 176.059 174.700 -0.173 0.000 1.035 121 T CA 1.192 63.212 62.100 -0.134 0.000 0.941 121 T CB -0.153 68.656 68.868 -0.097 0.000 1.026 121 T HN 2.073 nan 8.240 nan 0.000 0.533 122 S N 1.767 117.371 115.700 -0.160 0.000 2.584 122 S HA 0.174 4.656 4.470 0.020 0.000 0.270 122 S C 1.140 175.546 174.600 -0.322 0.000 1.346 122 S CA -0.609 57.469 58.200 -0.205 0.000 1.018 122 S CB 0.464 63.565 63.200 -0.165 0.000 0.899 122 S HN 0.216 nan 8.310 nan 0.000 0.542 123 N N 1.618 120.046 118.700 -0.454 0.000 2.166 123 N HA -0.088 4.665 4.740 0.020 0.000 0.186 123 N C 1.686 176.766 175.510 -0.718 0.000 1.019 123 N CA 1.722 54.340 53.050 -0.721 0.000 0.856 123 N CB -1.190 36.430 38.487 -1.445 0.000 0.993 123 N HN 0.754 nan 8.380 nan 0.000 0.426 124 T N 0.193 114.427 114.554 -0.534 0.000 2.746 124 T HA -0.062 4.300 4.350 0.020 0.000 0.267 124 T C 1.940 176.586 174.700 -0.091 0.000 1.039 124 T CA 1.408 63.366 62.100 -0.237 0.000 1.142 124 T CB -0.637 68.139 68.868 -0.154 0.000 0.866 124 T HN 0.396 nan 8.240 nan 0.000 0.444 125 G N 1.371 110.092 108.800 -0.132 0.000 2.422 125 G HA2 -0.217 3.755 3.960 0.020 0.000 0.218 125 G HA3 -0.217 3.755 3.960 0.020 0.000 0.218 125 G C 1.723 176.605 174.900 -0.031 0.000 1.146 125 G CA 0.428 45.500 45.100 -0.046 0.000 0.769 125 G HN 0.429 nan 8.290 nan 0.000 0.547 126 R N -1.013 119.361 120.500 -0.210 0.000 2.119 126 R HA 0.139 4.492 4.340 0.020 0.000 0.222 126 R C 2.201 178.472 176.300 -0.049 0.000 1.088 126 R CA 0.661 56.545 56.100 -0.360 0.000 0.984 126 R CB -0.447 29.209 30.300 -1.074 0.000 0.884 126 R HN 0.377 nan 8.270 nan 0.000 0.447 127 F N 2.268 122.249 119.950 0.052 0.000 2.134 127 F HA -0.165 4.375 4.527 0.021 0.000 0.299 127 F C 1.856 177.787 175.800 0.218 0.000 1.097 127 F CA 1.570 59.776 58.000 0.345 0.000 1.264 127 F CB 0.068 39.319 39.000 0.420 0.000 1.001 127 F HN -0.207 nan 8.300 nan 0.000 0.479 128 K N -0.621 119.894 120.400 0.193 0.000 2.057 128 K HA -0.135 4.197 4.320 0.020 0.000 0.207 128 K C 1.977 178.676 176.600 0.164 0.000 1.049 128 K CA 1.884 58.222 56.287 0.086 0.000 0.931 128 K CB -0.585 31.795 32.500 -0.201 0.000 0.714 128 K HN 0.260 nan 8.250 nan 0.000 0.440 129 T N 1.928 116.589 114.554 0.177 0.000 2.821 129 T HA -0.112 4.250 4.350 0.020 0.000 0.267 129 T C 1.696 176.409 174.700 0.021 0.000 1.046 129 T CA 0.818 62.978 62.100 0.099 0.000 1.139 129 T CB -0.103 68.785 68.868 0.033 0.000 0.871 129 T HN 0.088 nan 8.240 nan 0.000 0.454 130 L N 0.481 121.725 121.223 0.035 0.000 2.109 130 L HA 0.053 4.405 4.340 0.020 0.000 0.207 130 L C 2.086 178.957 176.870 0.001 0.000 1.086 130 L CA 1.497 56.360 54.840 0.040 0.000 0.760 130 L CB -0.911 41.240 42.059 0.155 0.000 0.910 130 L HN 0.250 nan 8.230 nan 0.000 0.437 131 Y N 0.773 120.955 120.300 -0.197 0.000 2.151 131 Y HA -0.288 4.275 4.550 0.021 0.000 0.284 131 Y C 2.581 178.473 175.900 -0.013 0.000 1.166 131 Y CA 2.093 60.091 58.100 -0.170 0.000 1.163 131 Y CB -0.281 38.050 38.460 -0.216 0.000 0.974 131 Y HN 0.190 nan 8.280 nan 0.000 0.511 132 R N -0.250 120.160 120.500 -0.150 0.000 2.090 132 R HA -0.111 4.242 4.340 0.020 0.000 0.228 132 R C 2.202 178.465 176.300 -0.062 0.000 1.110 132 R CA 1.212 57.212 56.100 -0.166 0.000 0.973 132 R CB -0.317 29.838 30.300 -0.241 0.000 0.869 132 R HN 0.319 nan 8.270 nan 0.000 0.440 133 E N 0.297 120.449 120.200 -0.079 0.000 2.085 133 E HA -0.146 4.217 4.350 0.020 0.000 0.194 133 E C 1.892 178.461 176.600 -0.051 0.000 0.994 133 E CA 1.815 58.189 56.400 -0.044 0.000 0.801 133 E CB -0.464 29.217 29.700 -0.032 0.000 0.743 133 E HN 0.336 nan 8.360 nan 0.000 0.453 134 G N 0.534 109.279 108.800 -0.090 0.000 2.418 134 G HA2 -0.215 3.757 3.960 0.020 0.000 0.217 134 G HA3 -0.215 3.757 3.960 0.020 0.000 0.217 134 G C 1.598 176.374 174.900 -0.207 0.000 1.158 134 G CA 0.881 45.899 45.100 -0.135 0.000 0.771 134 G HN 0.301 nan 8.290 nan 0.000 0.545 135 L N 0.058 121.171 121.223 -0.184 0.000 2.083 135 L HA -0.044 4.308 4.340 0.020 0.000 0.209 135 L C 2.887 179.741 176.870 -0.027 0.000 1.083 135 L CA 1.093 55.877 54.840 -0.093 0.000 0.752 135 L CB -0.324 41.711 42.059 -0.040 0.000 0.899 135 L HN 0.151 nan 8.230 nan 0.000 0.433 136 K N 0.481 120.927 120.400 0.078 0.000 2.026 136 K HA -0.179 4.153 4.320 0.020 0.000 0.208 136 K C 1.748 178.328 176.600 -0.033 0.000 1.048 136 K CA 1.485 57.830 56.287 0.097 0.000 0.929 136 K CB -0.088 32.510 32.500 0.163 0.000 0.713 136 K HN 0.353 nan 8.250 nan 0.000 0.439 137 N N 0.718 119.364 118.700 -0.090 0.000 2.354 137 N HA -0.066 4.686 4.740 0.020 0.000 0.179 137 N C 1.901 177.286 175.510 -0.208 0.000 1.021 137 N CA 0.750 53.729 53.050 -0.118 0.000 0.887 137 N CB -0.027 38.402 38.487 -0.097 0.000 0.974 137 N HN 0.246 nan 8.380 nan 0.000 0.437 138 R N -0.418 119.827 120.500 -0.425 0.000 2.062 138 R HA 0.001 4.353 4.340 0.020 0.000 0.226 138 R C 0.979 176.930 176.300 -0.582 0.000 1.125 138 R CA 1.190 56.847 56.100 -0.738 0.000 0.966 138 R CB -0.060 29.300 30.300 -1.567 0.000 0.861 138 R HN 0.303 nan 8.270 nan 0.000 0.433 139 Y N -1.170 119.076 120.300 -0.089 0.000 2.426 139 Y HA 0.407 4.969 4.550 0.020 0.000 0.249 139 Y C 0.620 176.461 175.900 -0.098 0.000 1.103 139 Y CA -0.005 58.052 58.100 -0.072 0.000 1.256 139 Y CB 1.001 39.410 38.460 -0.085 0.000 1.208 139 Y HN 0.185 nan 8.280 nan 0.000 0.519 140 G N 0.641 109.445 108.800 0.007 0.000 2.895 140 G HA2 0.090 4.062 3.960 0.020 0.000 0.686 140 G HA3 0.090 4.062 3.960 0.020 0.000 0.686 140 G C 0.650 175.489 174.900 -0.101 0.000 1.108 140 G CA -0.417 44.657 45.100 -0.044 0.000 0.761 140 G HN 0.520 nan 8.290 nan 0.000 0.611 141 A N 1.629 124.402 122.820 -0.079 0.000 1.930 141 A HA 0.173 4.505 4.320 0.020 0.000 0.217 141 A C 2.625 180.073 177.584 -0.227 0.000 1.175 141 A CA 2.428 54.401 52.037 -0.107 0.000 0.627 141 A CB -0.258 18.842 19.000 0.166 0.000 0.815 141 A HN 1.535 nan 8.150 nan 0.000 0.443 142 L N -0.704 120.378 121.223 -0.235 0.000 1.997 142 L HA -0.229 4.124 4.340 0.020 0.000 0.216 142 L C 2.533 179.243 176.870 -0.265 0.000 1.074 142 L CA 2.076 56.684 54.840 -0.385 0.000 0.763 142 L CB -0.620 41.080 42.059 -0.598 0.000 0.890 142 L HN 0.324 nan 8.230 nan 0.000 0.434 143 M N -1.165 118.331 119.600 -0.173 0.000 2.213 143 M HA -0.168 4.324 4.480 0.020 0.000 0.263 143 M C 1.953 178.224 176.300 -0.048 0.000 1.062 143 M CA 1.192 56.483 55.300 -0.016 0.000 1.105 143 M CB -1.181 31.398 32.600 -0.034 0.000 1.385 143 M HN 0.342 nan 8.290 nan 0.000 0.417 144 Q N -0.489 119.148 119.800 -0.271 0.000 2.437 144 Q HA -0.052 4.301 4.340 0.020 0.000 0.210 144 Q C 1.876 177.817 176.000 -0.098 0.000 0.972 144 Q CA 1.677 57.260 55.803 -0.367 0.000 0.903 144 Q CB -1.251 26.724 28.738 -1.271 0.000 0.967 144 Q HN 0.704 nan 8.270 nan 0.000 0.486 145 T N -2.828 111.736 114.554 0.017 0.000 3.100 145 T HA 0.174 4.536 4.350 0.020 0.000 0.253 145 T C 0.997 175.802 174.700 0.176 0.000 1.118 145 T CA -0.210 61.972 62.100 0.136 0.000 1.058 145 T CB -0.057 68.900 68.868 0.148 0.000 0.953 145 T HN 0.049 nan 8.240 nan 0.000 0.515 146 I N 3.573 124.253 120.570 0.183 0.000 2.556 146 I HA 0.225 4.407 4.170 0.020 0.000 0.284 146 I C 0.662 176.874 176.117 0.158 0.000 1.114 146 I CA -0.311 61.089 61.300 0.167 0.000 1.418 146 I CB 0.710 38.806 38.000 0.161 0.000 1.394 146 I HN 0.375 nan 8.210 nan 0.000 0.552 147 S N 4.379 120.177 115.700 0.163 0.000 2.677 147 S HA 0.974 5.456 4.470 0.020 0.000 0.304 147 S C -0.299 174.391 174.600 0.150 0.000 1.108 147 S CA -0.536 57.757 58.200 0.154 0.000 0.944 147 S CB 2.369 65.665 63.200 0.159 0.000 1.127 147 S HN 0.828 nan 8.310 nan 0.000 0.511 148 G N -0.771 108.105 108.800 0.127 0.000 2.619 148 G HA2 0.590 4.563 3.960 0.020 0.000 0.305 148 G HA3 0.590 4.563 3.960 0.020 0.000 0.305 148 G C -1.975 172.974 174.900 0.083 0.000 1.330 148 G CA -0.574 44.608 45.100 0.136 0.000 0.789 148 G HN 0.977 nan 8.290 nan 0.000 0.487 149 V N 0.362 120.354 119.914 0.129 0.000 2.656 149 V HA 0.511 4.643 4.120 0.020 0.000 0.307 149 V C -0.847 175.401 176.094 0.258 0.000 1.051 149 V CA -0.718 61.656 62.300 0.122 0.000 0.893 149 V CB 1.614 33.523 31.823 0.143 0.000 0.999 149 V HN 0.763 nan 8.190 nan 0.000 0.426 150 H N 3.275 122.457 119.070 0.187 0.000 2.457 150 H HA 0.500 5.068 4.556 0.020 0.000 0.335 150 H C -1.526 173.951 175.328 0.250 0.000 1.115 150 H CA -0.574 55.590 56.048 0.193 0.000 1.219 150 H CB 1.999 31.854 29.762 0.155 0.000 1.471 150 H HN 0.683 nan 8.280 nan 0.000 0.491 151 Y N 3.459 123.908 120.300 0.247 0.000 2.331 151 Y HA 0.270 4.832 4.550 0.021 0.000 0.334 151 Y C -1.175 174.846 175.900 0.202 0.000 0.960 151 Y CA -0.901 57.315 58.100 0.193 0.000 1.130 151 Y CB 0.785 39.341 38.460 0.161 0.000 1.164 151 Y HN 0.611 nan 8.280 nan 0.000 0.458 152 N N 6.960 125.506 118.700 -0.256 0.000 2.400 152 N HA 0.360 5.112 4.740 0.020 0.000 0.288 152 N C -1.907 173.435 175.510 -0.280 0.000 1.024 152 N CA -0.332 52.648 53.050 -0.118 0.000 0.894 152 N CB 2.210 40.667 38.487 -0.050 0.000 1.173 152 N HN 0.662 nan 8.380 nan 0.000 0.487 153 F N 1.234 121.041 119.950 -0.238 0.000 2.581 153 F HA 0.441 4.981 4.527 0.021 0.000 0.311 153 F C -1.080 174.706 175.800 -0.023 0.000 1.113 153 F CA -0.553 57.313 58.000 -0.223 0.000 0.935 153 F CB 1.396 40.282 39.000 -0.190 0.000 1.232 153 F HN 0.405 nan 8.300 nan 0.000 0.445 154 S N 5.718 120.958 115.700 -0.768 0.000 2.548 154 S HA 0.722 5.204 4.470 0.020 0.000 0.276 154 S C -1.198 172.990 174.600 -0.686 0.000 1.129 154 S CA -0.940 56.963 58.200 -0.495 0.000 0.931 154 S CB 1.609 64.750 63.200 -0.098 0.000 1.068 154 S HN 0.794 nan 8.310 nan 0.000 0.480 155 L N 2.685 123.680 121.223 -0.380 0.000 2.464 155 L HA 0.462 4.814 4.340 0.020 0.000 0.264 155 L C -1.864 174.901 176.870 -0.175 0.000 1.199 155 L CA -1.811 52.779 54.840 -0.416 0.000 0.818 155 L CB 0.271 41.929 42.059 -0.668 0.000 1.102 155 L HN 0.511 nan 8.230 nan 0.000 0.473 156 P HA 0.110 nan 4.420 nan 0.000 0.276 156 P C 0.314 177.636 177.300 0.036 0.000 1.244 156 P CA -0.593 62.483 63.100 -0.041 0.000 0.801 156 P CB 0.754 32.431 31.700 -0.039 0.000 1.006 157 M N 1.368 121.047 119.600 0.132 0.000 2.106 157 M HA -0.168 4.324 4.480 0.020 0.000 0.259 157 M C 2.120 178.519 176.300 0.165 0.000 1.068 157 M CA 2.028 57.466 55.300 0.231 0.000 1.100 157 M CB -2.386 30.316 32.600 0.170 0.000 1.351 157 M HN 0.514 nan 8.290 nan 0.000 0.404 158 A N -0.190 122.684 122.820 0.090 0.000 1.927 158 A HA -0.260 4.072 4.320 0.020 0.000 0.220 158 A C 2.181 179.803 177.584 0.064 0.000 1.185 158 A CA 1.984 54.063 52.037 0.069 0.000 0.639 158 A CB -1.288 17.738 19.000 0.044 0.000 0.820 158 A HN 0.464 nan 8.150 nan 0.000 0.451 159 F N -0.865 118.978 119.950 -0.179 0.000 2.069 159 F HA -0.229 4.310 4.527 0.021 0.000 0.298 159 F C 2.056 177.712 175.800 -0.239 0.000 1.113 159 F CA 2.124 59.952 58.000 -0.287 0.000 1.214 159 F CB -0.501 38.123 39.000 -0.626 0.000 0.978 159 F HN 0.435 nan 8.300 nan 0.000 0.474 160 W N 0.304 121.700 121.300 0.160 0.000 2.388 160 W HA -0.125 4.547 4.660 0.020 0.000 0.294 160 W C 2.517 179.011 176.519 -0.043 0.000 1.212 160 W CA 0.867 58.217 57.345 0.010 0.000 1.271 160 W CB -0.754 28.729 29.460 0.039 0.000 1.126 160 W HN 0.036 nan 8.180 nan 0.000 0.535 161 Q N 0.046 119.958 119.800 0.188 0.000 2.226 161 Q HA -0.119 4.233 4.340 0.020 0.000 0.204 161 Q C 2.260 178.301 176.000 0.068 0.000 0.975 161 Q CA 1.583 57.454 55.803 0.113 0.000 0.866 161 Q CB -0.321 28.475 28.738 0.097 0.000 0.915 161 Q HN 0.298 nan 8.270 nan 0.000 0.440 162 A N -0.197 122.652 122.820 0.048 0.000 2.238 162 A HA 0.062 4.394 4.320 0.020 0.000 0.210 162 A C 0.691 178.334 177.584 0.098 0.000 1.179 162 A CA 0.115 52.201 52.037 0.082 0.000 0.827 162 A CB 0.286 19.325 19.000 0.065 0.000 0.856 162 A HN 0.011 nan 8.150 nan 0.000 0.488 169 G N 3.860 112.659 108.800 -0.002 0.000 2.566 169 G HA2 -0.014 3.959 3.960 0.020 0.000 0.280 169 G HA3 -0.014 3.959 3.960 0.020 0.000 0.280 169 G C 1.101 175.996 174.900 -0.009 0.000 1.225 169 G CA 0.491 45.588 45.100 -0.004 0.000 0.966 169 G HN 2.116 nan 8.290 nan 0.000 0.560 170 A N -0.819 121.995 122.820 -0.009 0.000 2.225 170 A HA 0.141 4.473 4.320 0.020 0.000 0.215 170 A C 1.884 179.456 177.584 -0.020 0.000 1.164 170 A CA 2.330 54.360 52.037 -0.012 0.000 0.710 170 A CB -0.372 18.624 19.000 -0.008 0.000 0.780 170 A HN 0.585 nan 8.150 nan 0.000 0.473 171 D N -0.034 120.352 120.400 -0.023 0.000 2.234 171 D HA 0.087 4.739 4.640 0.020 0.000 0.205 171 D C 2.233 178.501 176.300 -0.054 0.000 0.962 171 D CA 1.091 55.070 54.000 -0.034 0.000 0.855 171 D CB -0.275 40.508 40.800 -0.030 0.000 0.951 171 D HN 0.399 nan 8.370 nan 0.000 0.500 172 A N 2.061 124.853 122.820 -0.047 0.000 1.859 172 A HA -0.254 4.079 4.320 0.020 0.000 0.217 172 A C 2.059 179.572 177.584 -0.119 0.000 1.198 172 A CA 2.370 54.367 52.037 -0.066 0.000 0.629 172 A CB -0.684 18.298 19.000 -0.030 0.000 0.830 172 A HN 0.328 nan 8.150 nan 0.000 0.446 173 K N -0.179 120.170 120.400 -0.085 0.000 2.280 173 K HA -0.136 4.196 4.320 0.020 0.000 0.202 173 K C 1.467 177.998 176.600 -0.114 0.000 1.047 173 K CA 1.717 57.944 56.287 -0.099 0.000 0.942 173 K CB -0.218 32.252 32.500 -0.049 0.000 0.739 173 K HN 0.621 nan 8.250 nan 0.000 0.457 174 E N 0.543 120.689 120.200 -0.091 0.000 2.112 174 E HA -0.103 4.260 4.350 0.020 0.000 0.190 174 E C 2.015 178.537 176.600 -0.130 0.000 0.979 174 E CA 0.623 56.978 56.400 -0.076 0.000 0.814 174 E CB 0.239 29.916 29.700 -0.037 0.000 0.762 174 E HN 0.149 nan 8.360 nan 0.000 0.460 175 K N 0.738 121.032 120.400 -0.177 0.000 2.057 175 K HA -0.058 4.274 4.320 0.020 0.000 0.206 175 K C 2.022 178.329 176.600 -0.489 0.000 1.050 175 K CA 0.700 56.848 56.287 -0.233 0.000 0.935 175 K CB -0.516 31.881 32.500 -0.172 0.000 0.715 175 K HN 0.180 nan 8.250 nan 0.000 0.439 176 I N 0.575 120.733 120.570 -0.686 0.000 2.163 176 I HA -0.275 3.907 4.170 0.020 0.000 0.243 176 I C 2.490 178.215 176.117 -0.653 0.000 1.085 176 I CA 1.756 62.365 61.300 -1.151 0.000 1.347 176 I CB -0.424 37.041 38.000 -0.891 0.000 1.044 176 I HN 0.231 nan 8.210 nan 0.000 0.408 177 S N 0.805 116.319 115.700 -0.309 0.000 2.368 177 S HA -0.177 4.305 4.470 0.020 0.000 0.225 177 S C 2.259 176.798 174.600 -0.103 0.000 1.030 177 S CA 1.365 59.465 58.200 -0.167 0.000 0.999 177 S CB -0.417 62.741 63.200 -0.071 0.000 0.844 177 S HN 0.561 nan 8.310 nan 0.000 0.459 178 A N 1.375 124.152 122.820 -0.073 0.000 1.933 178 A HA 0.074 4.406 4.320 0.020 0.000 0.218 178 A C 2.299 179.890 177.584 0.012 0.000 1.175 178 A CA 1.684 53.748 52.037 0.043 0.000 0.628 178 A CB -1.251 17.745 19.000 -0.006 0.000 0.814 178 A HN 0.527 nan 8.150 nan 0.000 0.444 179 G N -2.176 106.519 108.800 -0.176 0.000 2.421 179 G HA2 -0.109 3.864 3.960 0.020 0.000 0.217 179 G HA3 -0.109 3.864 3.960 0.020 0.000 0.217 179 G C 1.385 176.290 174.900 0.010 0.000 1.143 179 G CA 0.937 46.004 45.100 -0.055 0.000 0.784 179 G HN 0.500 nan 8.290 nan 0.000 0.541 180 Y N -0.411 119.870 120.300 -0.031 0.000 2.373 180 Y HA 0.186 4.748 4.550 0.020 0.000 0.293 180 Y C 2.248 178.098 175.900 -0.083 0.000 1.129 180 Y CA -0.124 57.943 58.100 -0.056 0.000 1.226 180 Y CB -0.257 38.080 38.460 -0.205 0.000 1.000 180 Y HN 0.153 nan 8.280 nan 0.000 0.549 181 F N -0.331 119.707 119.950 0.147 0.000 2.259 181 F HA -0.060 4.479 4.527 0.020 0.000 0.298 181 F C 2.509 178.375 175.800 0.111 0.000 1.088 181 F CA 0.863 58.932 58.000 0.116 0.000 1.358 181 F CB -0.526 38.538 39.000 0.106 0.000 1.040 181 F HN -0.068 nan 8.300 nan 0.000 0.505 182 R N 0.360 121.017 120.500 0.262 0.000 2.073 182 R HA -0.141 4.212 4.340 0.020 0.000 0.234 182 R C 2.164 178.561 176.300 0.161 0.000 1.134 182 R CA 1.733 57.937 56.100 0.173 0.000 0.952 182 R CB -0.681 29.686 30.300 0.112 0.000 0.850 182 R HN 0.147 nan 8.270 nan 0.000 0.433 183 V N 1.691 121.706 119.914 0.169 0.000 2.252 183 V HA -0.304 3.828 4.120 0.020 0.000 0.249 183 V C 2.463 178.664 176.094 0.178 0.000 1.056 183 V CA 2.160 64.553 62.300 0.156 0.000 1.022 183 V CB -0.404 31.558 31.823 0.231 0.000 0.641 183 V HN 0.344 nan 8.190 nan 0.000 0.445 184 I N -0.638 120.029 120.570 0.163 0.000 2.163 184 I HA -0.288 3.894 4.170 0.020 0.000 0.243 184 I C 2.753 179.017 176.117 0.244 0.000 1.085 184 I CA 1.744 63.109 61.300 0.109 0.000 1.347 184 I CB -0.480 37.476 38.000 -0.072 0.000 1.044 184 I HN 0.236 nan 8.210 nan 0.000 0.408 185 R N 0.468 121.111 120.500 0.238 0.000 2.081 185 R HA -0.138 4.214 4.340 0.020 0.000 0.235 185 R C 2.099 178.571 176.300 0.286 0.000 1.131 185 R CA 1.385 57.639 56.100 0.257 0.000 0.960 185 R CB -0.488 29.930 30.300 0.198 0.000 0.856 185 R HN 0.409 nan 8.270 nan 0.000 0.436 186 N N 0.373 119.230 118.700 0.261 0.000 2.223 186 N HA -0.189 4.563 4.740 0.020 0.000 0.185 186 N C 1.542 177.291 175.510 0.398 0.000 1.016 186 N CA 1.052 54.294 53.050 0.320 0.000 0.863 186 N CB -0.318 38.316 38.487 0.244 0.000 0.983 186 N HN 0.291 nan 8.380 nan 0.000 0.429 187 Y N 0.412 120.862 120.300 0.249 0.000 2.224 187 Y HA -0.206 4.356 4.550 0.020 0.000 0.289 187 Y C 1.887 178.008 175.900 0.368 0.000 1.146 187 Y CA 1.385 59.681 58.100 0.327 0.000 1.182 187 Y CB -0.592 37.992 38.460 0.207 0.000 0.983 187 Y HN -0.001 nan 8.280 nan 0.000 0.524 188 Y N 0.341 120.881 120.300 0.400 0.000 2.181 188 Y HA -0.216 4.347 4.550 0.021 0.000 0.288 188 Y C 2.575 178.689 175.900 0.357 0.000 1.146 188 Y CA 2.131 60.437 58.100 0.344 0.000 1.164 188 Y CB -0.245 38.334 38.460 0.200 0.000 0.982 188 Y HN 0.037 nan 8.280 nan 0.000 0.515 189 R N -1.788 118.832 120.500 0.199 0.000 2.119 189 R HA -0.025 4.327 4.340 0.020 0.000 0.222 189 R C 0.751 176.785 176.300 -0.444 0.000 1.088 189 R CA 1.326 57.283 56.100 -0.239 0.000 0.984 189 R CB -0.100 29.731 30.300 -0.783 0.000 0.884 189 R HN 0.265 nan 8.270 nan 0.000 0.447 190 F N -2.358 117.701 119.950 0.181 0.000 2.746 190 F HA 0.339 4.878 4.527 0.020 0.000 0.320 190 F C 1.776 177.056 175.800 -0.867 0.000 1.097 190 F CA -0.375 57.453 58.000 -0.286 0.000 1.195 190 F CB 0.344 39.344 39.000 0.000 0.000 1.056 190 F HN -0.042 nan 8.300 nan 0.000 0.562 191 G N 0.785 109.331 108.800 -0.423 0.000 2.848 191 G HA2 -0.164 3.808 3.960 0.020 0.000 0.208 191 G HA3 -0.164 3.808 3.960 0.020 0.000 0.208 191 G C 1.232 175.294 174.900 -1.397 0.000 1.152 191 G CA 0.178 44.865 45.100 -0.688 0.000 0.789 191 G HN 0.598 nan 8.290 nan 0.000 0.531 192 W N 0.017 120.358 121.300 -1.598 0.000 2.632 192 W HA -0.001 4.670 4.660 0.019 0.000 0.248 192 W C 1.286 177.401 176.519 -0.674 0.000 1.259 192 W CA 0.304 56.700 57.345 -1.583 0.000 1.288 192 W CB -0.913 27.816 29.460 -1.218 0.000 1.136 192 W HN 0.088 nan 8.180 nan 0.000 0.640 193 V N 1.946 121.300 119.914 -0.934 0.000 2.809 193 V HA -0.223 3.909 4.120 0.020 0.000 0.256 193 V C 2.104 177.970 176.094 -0.379 0.000 1.080 193 V CA 1.413 63.398 62.300 -0.525 0.000 1.102 193 V CB -0.246 31.156 31.823 -0.702 0.000 0.705 193 V HN 0.112 nan 8.190 nan 0.000 0.475 194 I N 1.321 121.646 120.570 -0.408 0.000 2.133 194 I HA -0.070 4.112 4.170 0.020 0.000 0.238 194 I C 0.005 176.066 176.117 -0.094 0.000 1.074 194 I CA 1.672 62.866 61.300 -0.177 0.000 1.342 194 I CB -1.476 36.554 38.000 0.050 0.000 1.053 194 I HN 0.326 nan 8.210 nan 0.000 0.404 195 P HA -0.232 nan 4.420 nan 0.000 0.220 195 P C 1.535 178.832 177.300 -0.004 0.000 1.148 195 P CA 1.637 64.788 63.100 0.086 0.000 0.803 195 P CB -0.209 31.612 31.700 0.201 0.000 0.782 196 Y N 1.162 121.385 120.300 -0.129 0.000 2.097 196 Y HA -0.186 4.377 4.550 0.022 0.000 0.282 196 Y C 2.400 178.074 175.900 -0.378 0.000 1.152 196 Y CA 1.662 59.666 58.100 -0.159 0.000 1.136 196 Y CB -1.054 37.374 38.460 -0.054 0.000 0.975 196 Y HN -0.242 nan 8.280 nan 0.000 0.498 197 L N -1.869 118.973 121.223 -0.634 0.000 2.072 197 L HA -0.138 4.215 4.340 0.020 0.000 0.205 197 L C 1.222 177.412 176.870 -1.133 0.000 1.079 197 L CA 1.107 55.251 54.840 -1.160 0.000 0.752 197 L CB -0.315 40.622 42.059 -1.870 0.000 0.906 197 L HN 0.173 nan 8.230 nan 0.000 0.436 198 F N -0.848 118.802 119.950 -0.501 0.000 2.746 198 F HA 0.333 4.871 4.527 0.019 0.000 0.320 198 F C 1.446 177.197 175.800 -0.082 0.000 1.097 198 F CA -1.025 56.629 58.000 -0.577 0.000 1.195 198 F CB -0.702 37.991 39.000 -0.513 0.000 1.056 198 F HN -0.170 nan 8.300 nan 0.000 0.562 199 G N 0.860 109.719 108.800 0.098 0.000 2.353 199 G HA2 0.339 4.311 3.960 0.020 0.000 0.239 199 G HA3 0.339 4.311 3.960 0.020 0.000 0.239 199 G C 0.312 175.340 174.900 0.213 0.000 1.295 199 G CA 0.421 45.620 45.100 0.165 0.000 0.884 199 G HN 0.385 nan 8.290 nan 0.000 0.537 200 A N 1.618 124.561 122.820 0.206 0.000 2.843 200 A HA 0.563 4.895 4.320 0.020 0.000 0.248 200 A C 0.600 178.246 177.584 0.104 0.000 0.904 200 A CA 0.220 52.357 52.037 0.167 0.000 1.091 200 A CB 0.184 19.265 19.000 0.135 0.000 1.208 200 A HN 1.416 nan 8.150 nan 0.000 0.476 201 S N -0.498 115.278 115.700 0.127 0.000 2.407 201 S HA 0.354 4.836 4.470 0.020 0.000 0.166 201 S C -2.362 172.324 174.600 0.143 0.000 1.445 201 S CA -0.788 57.482 58.200 0.117 0.000 1.260 201 S CB 0.697 63.969 63.200 0.120 0.000 1.401 201 S HN 0.182 nan 8.310 nan 0.000 0.379 202 P HA 0.300 nan 4.420 nan 0.000 0.245 202 P C 0.273 177.716 177.300 0.237 0.000 1.212 202 P CA 0.476 63.684 63.100 0.180 0.000 0.774 202 P CB 0.011 31.798 31.700 0.145 0.000 0.999 203 A N -0.307 122.627 122.820 0.190 0.000 2.539 203 A HA 0.787 5.119 4.320 0.020 0.000 0.296 203 A C -1.341 176.308 177.584 0.107 0.000 1.073 203 A CA -0.778 51.385 52.037 0.210 0.000 0.700 203 A CB 1.433 20.535 19.000 0.170 0.000 1.296 203 A HN 0.067 nan 8.150 nan 0.000 0.405 204 I N 0.469 121.074 120.570 0.058 0.000 2.752 204 I HA 0.520 4.702 4.170 0.020 0.000 0.295 204 I C -0.079 175.952 176.117 -0.143 0.000 1.219 204 I CA -0.338 60.903 61.300 -0.099 0.000 1.030 204 I CB 2.194 40.134 38.000 -0.100 0.000 1.259 204 I HN 0.692 nan 8.210 nan 0.000 0.423 205 S N 3.118 118.694 115.700 -0.206 0.000 2.549 205 S HA 0.079 4.561 4.470 0.020 0.000 0.283 205 S C 1.364 175.826 174.600 -0.229 0.000 1.320 205 S CA 0.307 58.438 58.200 -0.114 0.000 1.058 205 S CB 0.949 64.145 63.200 -0.007 0.000 0.882 205 S HN 0.783 nan 8.310 nan 0.000 0.498 206 S N 3.504 118.965 115.700 -0.398 0.000 2.442 206 S HA -0.135 4.347 4.470 0.020 0.000 0.236 206 S C 1.945 176.351 174.600 -0.324 0.000 1.007 206 S CA 1.225 59.029 58.200 -0.661 0.000 0.965 206 S CB -0.944 61.765 63.200 -0.818 0.000 0.773 206 S HN 0.995 nan 8.310 nan 0.000 0.504 207 S N 0.700 116.224 115.700 -0.293 0.000 2.465 207 S HA -0.004 4.478 4.470 0.020 0.000 0.241 207 S C 1.195 175.641 174.600 -0.256 0.000 1.000 207 S CA 0.642 58.567 58.200 -0.458 0.000 0.964 207 S CB -0.861 61.688 63.200 -1.086 0.000 0.763 207 S HN 0.501 nan 8.310 nan 0.000 0.512 208 F N 1.545 121.306 119.950 -0.314 0.000 2.776 208 F HA 0.472 5.012 4.527 0.022 0.000 0.300 208 F C 1.116 176.808 175.800 -0.181 0.000 1.116 208 F CA -0.731 57.140 58.000 -0.215 0.000 1.375 208 F CB -0.298 38.606 39.000 -0.160 0.000 1.109 208 F HN 0.130 nan 8.300 nan 0.000 0.585 215 S N 1.053 116.787 115.700 0.057 0.000 2.558 215 S HA 0.502 4.985 4.470 0.020 0.000 0.217 215 S C 0.880 175.460 174.600 -0.033 0.000 0.975 215 S CA -0.126 58.085 58.200 0.019 0.000 0.912 215 S CB -0.448 62.757 63.200 0.008 0.000 0.776 215 S HN 0.698 nan 8.310 nan 0.000 0.526 216 L N 2.429 123.597 121.223 -0.090 0.000 2.485 216 L HA 0.189 4.542 4.340 0.020 0.000 0.275 216 L C -1.776 174.901 176.870 -0.321 0.000 1.207 216 L CA -1.326 53.330 54.840 -0.306 0.000 0.855 216 L CB 0.431 42.091 42.059 -0.665 0.000 1.114 216 L HN 0.093 nan 8.230 nan 0.000 0.485 217 P HA 0.069 nan 4.420 nan 0.000 0.226 217 P C -0.546 176.619 177.300 -0.225 0.000 1.783 217 P CA -0.180 62.805 63.100 -0.192 0.000 0.980 217 P CB -0.385 31.235 31.700 -0.133 0.000 1.967 218 F N 1.330 121.190 119.950 -0.151 0.000 2.529 218 F HA 0.092 4.630 4.527 0.018 0.000 0.365 218 F C 1.451 177.010 175.800 -0.403 0.000 1.102 218 F CA 0.285 58.133 58.000 -0.254 0.000 1.271 218 F CB 0.369 39.217 39.000 -0.252 0.000 1.120 218 F HN 0.049 nan 8.300 nan 0.000 0.579 219 E N 3.625 123.602 120.200 -0.370 0.000 2.331 219 E HA 0.252 4.614 4.350 0.020 0.000 0.272 219 E C -0.503 175.790 176.600 -0.511 0.000 1.036 219 E CA -0.293 55.765 56.400 -0.570 0.000 0.864 219 E CB 1.133 30.131 29.700 -1.171 0.000 1.035 219 E HN 0.507 nan 8.360 nan 0.000 0.408 220 K N 0.550 120.752 120.400 -0.331 0.000 2.375 220 K HA 0.460 4.792 4.320 0.020 0.000 0.249 220 K C -0.085 176.517 176.600 0.004 0.000 0.942 220 K CA -0.743 55.402 56.287 -0.237 0.000 0.806 220 K CB 1.913 34.184 32.500 -0.381 0.000 1.227 220 K HN 0.565 nan 8.250 nan 0.000 0.430 221 T N -2.287 112.344 114.554 0.127 0.000 2.940 221 T HA 0.246 4.608 4.350 0.020 0.000 0.288 221 T C 0.636 175.408 174.700 0.120 0.000 1.045 221 T CA -0.821 61.355 62.100 0.126 0.000 1.018 221 T CB 1.321 70.281 68.868 0.153 0.000 1.151 221 T HN 0.428 nan 8.240 nan 0.000 0.529 222 E N 0.858 121.108 120.200 0.084 0.000 2.338 222 E HA -0.055 4.308 4.350 0.020 0.000 0.197 222 E C 1.977 178.619 176.600 0.070 0.000 1.007 222 E CA 1.176 57.618 56.400 0.071 0.000 0.849 222 E CB -0.288 29.437 29.700 0.042 0.000 0.774 222 E HN 0.798 nan 8.360 nan 0.000 0.506 223 S N -0.812 114.934 115.700 0.078 0.000 2.593 223 S HA 0.236 4.719 4.470 0.020 0.000 0.217 223 S C 1.531 176.199 174.600 0.113 0.000 0.966 223 S CA 0.459 58.692 58.200 0.056 0.000 0.914 223 S CB 0.248 63.477 63.200 0.048 0.000 0.776 223 S HN 0.281 nan 8.310 nan 0.000 0.523 224 G N 1.219 110.125 108.800 0.177 0.000 2.157 224 G HA2 -0.284 3.688 3.960 0.020 0.000 0.239 224 G HA3 -0.284 3.688 3.960 0.020 0.000 0.239 224 G C -0.055 174.964 174.900 0.197 0.000 0.982 224 G CA 0.134 45.361 45.100 0.211 0.000 0.650 224 G HN 0.618 nan 8.290 nan 0.000 0.527 225 M N 1.468 121.209 119.600 0.235 0.000 2.251 225 M HA 0.520 5.012 4.480 0.020 0.000 0.346 225 M C -0.541 176.022 176.300 0.439 0.000 1.499 225 M CA -0.196 55.254 55.300 0.249 0.000 1.128 225 M CB 0.062 32.787 32.600 0.209 0.000 1.809 225 M HN 0.102 nan 8.290 nan 0.000 0.464 226 Y N 5.571 125.868 120.300 -0.005 0.000 2.387 226 Y HA 0.540 5.098 4.550 0.014 0.000 0.336 226 Y C -0.536 175.442 175.900 0.130 0.000 1.067 226 Y CA -1.124 56.909 58.100 -0.112 0.000 1.114 226 Y CB 0.920 39.000 38.460 -0.634 0.000 1.208 226 Y HN 0.649 nan 8.280 nan 0.000 0.458 227 Y N -0.166 120.305 120.300 0.286 0.000 2.609 227 Y HA 0.777 5.330 4.550 0.005 0.000 0.336 227 Y C -2.227 173.886 175.900 0.354 0.000 1.129 227 Y CA -1.702 56.588 58.100 0.318 0.000 1.040 227 Y CB 1.110 39.666 38.460 0.161 0.000 1.310 227 Y HN 0.401 nan 8.280 nan 0.000 0.460 228 L N 3.899 125.359 121.223 0.394 0.000 2.322 228 L HA 0.463 4.816 4.340 0.020 0.000 0.281 228 L C -1.568 175.403 176.870 0.168 0.000 1.014 228 L CA -2.122 52.798 54.840 0.133 0.000 0.815 228 L CB 2.418 44.512 42.059 0.057 0.000 1.247 228 L HN 0.568 nan 8.230 nan 0.000 0.421 229 P HA -0.172 nan 4.420 nan 0.000 0.219 229 P C 0.446 177.564 177.300 -0.303 0.000 1.146 229 P CA 1.503 64.495 63.100 -0.180 0.000 0.808 229 P CB 0.135 31.510 31.700 -0.541 0.000 0.779 230 Y N -1.013 119.352 120.300 0.109 0.000 2.531 230 Y HA 0.516 5.083 4.550 0.029 0.000 0.249 230 Y C 1.450 177.401 175.900 0.085 0.000 1.168 230 Y CA -1.152 56.997 58.100 0.082 0.000 1.226 230 Y CB -0.630 37.866 38.460 0.061 0.000 1.177 230 Y HN -0.088 nan 8.280 nan 0.000 0.527 231 A N 0.393 123.336 122.820 0.206 0.000 2.346 231 A HA 0.427 4.759 4.320 0.020 0.000 0.252 231 A C 1.357 179.035 177.584 0.158 0.000 1.089 231 A CA 0.629 52.775 52.037 0.182 0.000 0.797 231 A CB 0.308 19.417 19.000 0.181 0.000 1.047 231 A HN 0.389 nan 8.150 nan 0.000 0.494 232 T N -2.682 111.963 114.554 0.151 0.000 3.114 232 T HA 0.292 4.654 4.350 0.020 0.000 0.240 232 T C 0.693 175.483 174.700 0.151 0.000 0.983 232 T CA 0.785 62.956 62.100 0.120 0.000 1.151 232 T CB -0.069 68.854 68.868 0.091 0.000 0.974 232 T HN 1.086 nan 8.240 nan 0.000 0.442 233 S N 0.475 116.286 115.700 0.184 0.000 2.383 233 S HA 0.460 4.942 4.470 0.020 0.000 0.196 233 S C 0.580 175.310 174.600 0.217 0.000 1.364 233 S CA -0.707 57.614 58.200 0.201 0.000 1.212 233 S CB -0.182 63.156 63.200 0.229 0.000 1.171 233 S HN 0.412 nan 8.310 nan 0.000 0.456 234 L N 3.016 124.360 121.223 0.202 0.000 2.353 234 L HA -0.030 4.322 4.340 0.020 0.000 0.220 234 L C 2.712 179.702 176.870 0.200 0.000 1.133 234 L CA 0.978 55.943 54.840 0.207 0.000 0.798 234 L CB -0.352 41.834 42.059 0.212 0.000 0.922 234 L HN 0.622 nan 8.230 nan 0.000 0.445 235 R N 1.105 121.721 120.500 0.193 0.000 2.105 235 R HA -0.173 4.179 4.340 0.020 0.000 0.239 235 R C 1.960 178.423 176.300 0.270 0.000 1.135 235 R CA 1.449 57.672 56.100 0.205 0.000 0.967 235 R CB -0.138 30.279 30.300 0.195 0.000 0.861 235 R HN 0.385 nan 8.270 nan 0.000 0.442 236 L N 1.090 122.487 121.223 0.290 0.000 2.558 236 L HA 0.099 4.451 4.340 0.020 0.000 0.225 236 L C 1.096 178.187 176.870 0.370 0.000 1.128 236 L CA -0.101 54.943 54.840 0.339 0.000 0.868 236 L CB 0.072 42.343 42.059 0.354 0.000 1.006 236 L HN 0.219 nan 8.230 nan 0.000 0.454 237 S N -1.652 114.230 115.700 0.303 0.000 2.661 237 S HA 0.084 4.566 4.470 0.020 0.000 0.265 237 S C 0.846 175.539 174.600 0.155 0.000 1.225 237 S CA -0.645 57.702 58.200 0.244 0.000 0.986 237 S CB 0.902 64.218 63.200 0.193 0.000 1.008 237 S HN 0.059 nan 8.310 nan 0.000 0.565 238 D N 0.439 120.858 120.400 0.032 0.000 2.218 238 D HA -0.030 4.623 4.640 0.020 0.000 0.204 238 D C 1.651 177.833 176.300 -0.197 0.000 0.976 238 D CA 0.925 54.804 54.000 -0.201 0.000 0.853 238 D CB -0.400 40.337 40.800 -0.106 0.000 0.939 238 D HN 0.491 nan 8.370 nan 0.000 0.481 239 L N -0.322 120.893 121.223 -0.014 0.000 2.478 239 L HA 0.108 4.460 4.340 0.020 0.000 0.223 239 L C 2.127 179.020 176.870 0.038 0.000 1.140 239 L CA 0.626 55.484 54.840 0.031 0.000 0.842 239 L CB -0.071 42.072 42.059 0.140 0.000 0.953 239 L HN -0.021 nan 8.230 nan 0.000 0.452 240 G N -1.007 107.826 108.800 0.055 0.000 3.233 240 G HA2 0.163 4.135 3.960 0.020 0.000 0.234 240 G HA3 0.163 4.135 3.960 0.020 0.000 0.234 240 G C -0.053 174.952 174.900 0.176 0.000 1.137 240 G CA 0.108 45.293 45.100 0.141 0.000 0.763 240 G HN 0.385 nan 8.290 nan 0.000 0.549 241 Y N -2.945 117.303 120.300 -0.088 0.000 2.687 241 Y HA 0.471 5.033 4.550 0.020 0.000 0.338 241 Y C 0.419 176.177 175.900 -0.236 0.000 1.189 241 Y CA -0.471 57.504 58.100 -0.208 0.000 1.097 241 Y CB 0.695 38.903 38.460 -0.420 0.000 1.342 241 Y HN 0.009 nan 8.280 nan 0.000 0.461 242 T N -1.833 112.554 114.554 -0.279 0.000 2.955 242 T HA 0.186 4.548 4.350 0.020 0.000 0.251 242 T C 0.192 174.694 174.700 -0.330 0.000 1.002 242 T CA 0.276 62.199 62.100 -0.295 0.000 0.970 242 T CB -0.300 68.482 68.868 -0.145 0.000 1.091 242 T HN 0.698 nan 8.240 nan 0.000 0.495 243 N N 1.932 120.386 118.700 -0.410 0.000 2.364 243 N HA 0.280 5.032 4.740 0.020 0.000 0.264 243 N C -0.670 174.906 175.510 0.110 0.000 1.263 243 N CA -0.676 52.156 53.050 -0.364 0.000 0.959 243 N CB 0.481 38.697 38.487 -0.453 0.000 1.204 243 N HN 0.090 nan 8.380 nan 0.000 0.550 244 K N -0.118 120.406 120.400 0.205 0.000 2.316 244 K HA 0.118 4.451 4.320 0.020 0.000 0.289 244 K C -0.105 176.686 176.600 0.318 0.000 1.070 244 K CA -0.191 56.247 56.287 0.253 0.000 0.928 244 K CB 0.444 33.083 32.500 0.232 0.000 1.039 244 K HN 0.524 nan 8.250 nan 0.000 0.480 245 S N 2.923 118.846 115.700 0.372 0.000 2.702 245 S HA -0.122 4.361 4.470 0.020 0.000 0.314 245 S C 1.405 176.165 174.600 0.266 0.000 1.244 245 S CA -0.051 58.389 58.200 0.401 0.000 1.058 245 S CB 0.330 63.741 63.200 0.352 0.000 0.783 245 S HN 0.680 nan 8.310 nan 0.000 0.503 246 Q N 4.515 124.462 119.800 0.245 0.000 2.045 246 Q HA -0.148 4.205 4.340 0.020 0.000 0.206 246 Q C 2.140 178.228 176.000 0.147 0.000 0.991 246 Q CA 1.957 57.871 55.803 0.185 0.000 0.851 246 Q CB -1.049 27.835 28.738 0.243 0.000 0.911 246 Q HN 0.693 nan 8.270 nan 0.000 0.418 247 S N 1.557 117.376 115.700 0.198 0.000 2.425 247 S HA -0.322 4.160 4.470 0.020 0.000 0.256 247 S C 1.685 176.345 174.600 0.099 0.000 1.101 247 S CA 2.184 60.466 58.200 0.136 0.000 1.188 247 S CB -0.525 62.794 63.200 0.199 0.000 1.085 247 S HN 0.581 nan 8.310 nan 0.000 0.439 248 N N 0.724 119.504 118.700 0.133 0.000 2.188 248 N HA 0.100 4.853 4.740 0.020 0.000 0.184 248 N C 1.635 177.190 175.510 0.075 0.000 1.018 248 N CA 0.938 54.053 53.050 0.107 0.000 0.858 248 N CB -0.370 38.198 38.487 0.135 0.000 0.989 248 N HN 0.403 nan 8.380 nan 0.000 0.426 249 L N -0.847 120.420 121.223 0.074 0.000 2.362 249 L HA 0.015 4.367 4.340 0.020 0.000 0.219 249 L C 0.826 177.697 176.870 0.002 0.000 1.134 249 L CA 0.777 55.642 54.840 0.042 0.000 0.807 249 L CB -0.483 41.600 42.059 0.040 0.000 0.927 249 L HN 0.369 nan 8.230 nan 0.000 0.447 250 G N 0.738 109.533 108.800 -0.008 0.000 2.164 250 G HA2 -0.242 3.730 3.960 0.020 0.000 0.212 250 G HA3 -0.242 3.730 3.960 0.020 0.000 0.212 250 G C -0.004 174.835 174.900 -0.102 0.000 1.031 250 G CA -0.365 44.709 45.100 -0.043 0.000 0.730 250 G HN 0.241 nan 8.290 nan 0.000 0.501 251 I N 1.718 122.203 120.570 -0.142 0.000 2.428 251 I HA 0.513 4.695 4.170 0.020 0.000 0.289 251 I C 1.188 177.051 176.117 -0.424 0.000 1.019 251 I CA 0.285 61.422 61.300 -0.272 0.000 1.351 251 I CB 1.418 39.246 38.000 -0.285 0.000 1.412 251 I HN 0.360 nan 8.210 nan 0.000 0.513 252 T N 1.785 116.037 114.554 -0.504 0.000 2.910 252 T HA 0.571 4.934 4.350 0.020 0.000 0.287 252 T C -0.421 173.762 174.700 -0.862 0.000 1.050 252 T CA -0.522 61.245 62.100 -0.554 0.000 1.011 252 T CB 1.518 70.231 68.868 -0.258 0.000 1.195 252 T HN 0.256 nan 8.240 nan 0.000 0.540 253 F N 0.886 120.714 119.950 -0.203 0.000 2.688 253 F HA 0.437 4.977 4.527 0.021 0.000 0.376 253 F C 1.056 176.521 175.800 -0.558 0.000 1.428 253 F CA -1.008 56.715 58.000 -0.463 0.000 1.156 253 F CB 0.073 39.039 39.000 -0.056 0.000 1.141 253 F HN 0.435 nan 8.300 nan 0.000 0.521 254 N N 0.258 118.721 118.700 -0.396 0.000 2.368 254 N HA 0.054 4.806 4.740 0.020 0.000 0.178 254 N C -0.358 174.986 175.510 -0.276 0.000 1.076 254 N CA 0.438 53.349 53.050 -0.233 0.000 0.889 254 N CB 0.787 39.203 38.487 -0.119 0.000 1.040 254 N HN 0.376 nan 8.380 nan 0.000 0.463 255 D N -0.821 119.311 120.400 -0.446 0.000 2.836 255 D HA 0.132 4.784 4.640 0.020 0.000 0.215 255 D C 0.367 176.620 176.300 -0.079 0.000 1.255 255 D CA -0.570 53.333 54.000 -0.162 0.000 0.822 255 D CB 1.164 41.934 40.800 -0.049 0.000 1.656 255 D HN -0.254 nan 8.370 nan 0.000 0.511 256 L N 4.041 125.419 121.223 0.259 0.000 1.989 256 L HA -0.026 4.326 4.340 0.020 0.000 0.211 256 L C 1.621 178.669 176.870 0.297 0.000 1.071 256 L CA 1.834 56.940 54.840 0.443 0.000 0.749 256 L CB -0.913 41.362 42.059 0.361 0.000 0.890 256 L HN 0.753 nan 8.230 nan 0.000 0.431 257 Y N 0.355 120.722 120.300 0.112 0.000 2.181 257 Y HA -0.281 4.281 4.550 0.021 0.000 0.288 257 Y C 2.662 178.585 175.900 0.038 0.000 1.146 257 Y CA 2.199 60.339 58.100 0.067 0.000 1.164 257 Y CB -0.131 38.346 38.460 0.030 0.000 0.982 257 Y HN 0.400 nan 8.280 nan 0.000 0.515 258 E N -1.209 119.120 120.200 0.216 0.000 2.058 258 E HA -0.321 4.041 4.350 0.020 0.000 0.194 258 E C 2.059 178.652 176.600 -0.011 0.000 0.997 258 E CA 1.579 58.027 56.400 0.080 0.000 0.801 258 E CB -0.509 29.192 29.700 0.002 0.000 0.746 258 E HN 0.651 nan 8.360 nan 0.000 0.450 259 Y N 0.428 120.652 120.300 -0.127 0.000 2.145 259 Y HA -0.245 4.317 4.550 0.020 0.000 0.286 259 Y C 2.040 177.886 175.900 -0.090 0.000 1.145 259 Y CA 1.604 59.616 58.100 -0.146 0.000 1.148 259 Y CB -0.355 38.083 38.460 -0.035 0.000 0.981 259 Y HN -0.116 nan 8.280 nan 0.000 0.507 260 V N 0.712 120.631 119.914 0.009 0.000 2.343 260 V HA -0.331 3.801 4.120 0.020 0.000 0.247 260 V C 2.708 178.648 176.094 -0.258 0.000 1.051 260 V CA 1.789 63.995 62.300 -0.156 0.000 1.036 260 V CB -1.616 30.133 31.823 -0.125 0.000 0.654 260 V HN 0.602 nan 8.190 nan 0.000 0.451 261 A N 0.546 123.214 122.820 -0.254 0.000 1.908 261 A HA -0.117 4.215 4.320 0.020 0.000 0.218 261 A C 2.423 179.911 177.584 -0.160 0.000 1.181 261 A CA 2.023 53.946 52.037 -0.189 0.000 0.627 261 A CB -1.214 17.742 19.000 -0.072 0.000 0.818 261 A HN 0.531 nan 8.150 nan 0.000 0.445 262 G N -0.307 108.375 108.800 -0.197 0.000 2.421 262 G HA2 -0.134 3.838 3.960 0.020 0.000 0.216 262 G HA3 -0.134 3.838 3.960 0.020 0.000 0.216 262 G C 1.463 176.230 174.900 -0.222 0.000 1.171 262 G CA 1.187 46.165 45.100 -0.202 0.000 0.775 262 G HN 0.436 nan 8.290 nan 0.000 0.543 263 L N 0.785 121.807 121.223 -0.335 0.000 2.017 263 L HA 0.060 4.412 4.340 0.020 0.000 0.208 263 L C 2.615 179.393 176.870 -0.155 0.000 1.073 263 L CA 1.879 56.551 54.840 -0.281 0.000 0.745 263 L CB -0.683 41.131 42.059 -0.407 0.000 0.894 263 L HN 0.132 nan 8.230 nan 0.000 0.432 264 K N -1.119 119.190 120.400 -0.151 0.000 2.211 264 K HA -0.190 4.142 4.320 0.020 0.000 0.203 264 K C 2.066 178.624 176.600 -0.070 0.000 1.050 264 K CA 1.060 57.288 56.287 -0.098 0.000 0.945 264 K CB -0.008 32.427 32.500 -0.108 0.000 0.732 264 K HN 0.301 nan 8.250 nan 0.000 0.451 265 Q N 0.913 120.666 119.800 -0.078 0.000 2.119 265 Q HA -0.040 4.312 4.340 0.020 0.000 0.201 265 Q C 1.766 177.749 176.000 -0.028 0.000 0.972 265 Q CA 1.612 57.385 55.803 -0.049 0.000 0.847 265 Q CB -0.145 28.562 28.738 -0.052 0.000 0.903 265 Q HN 0.282 nan 8.270 nan 0.000 0.433 266 A N 0.212 123.013 122.820 -0.033 0.000 1.898 266 A HA -0.111 4.222 4.320 0.020 0.000 0.216 266 A C 1.806 179.407 177.584 0.029 0.000 1.181 266 A CA 1.271 53.310 52.037 0.004 0.000 0.620 266 A CB -0.602 18.400 19.000 0.004 0.000 0.819 266 A HN 0.420 nan 8.150 nan 0.000 0.442 267 I N 0.191 120.770 120.570 0.015 0.000 2.399 267 I HA -0.171 4.011 4.170 0.020 0.000 0.254 267 I C 2.003 178.139 176.117 0.031 0.000 1.146 267 I CA 1.514 62.833 61.300 0.032 0.000 1.412 267 I CB -1.034 36.972 38.000 0.011 0.000 1.076 267 I HN 0.213 nan 8.210 nan 0.000 0.432 268 K N -0.698 119.710 120.400 0.014 0.000 2.355 268 K HA 0.172 4.504 4.320 0.020 0.000 0.198 268 K C 0.673 177.282 176.600 0.016 0.000 1.039 268 K CA 0.046 56.340 56.287 0.011 0.000 1.075 268 K CB 0.145 32.641 32.500 -0.006 0.000 0.870 268 K HN 0.348 nan 8.250 nan 0.000 0.540 269 T N 4.064 118.631 114.554 0.022 0.000 2.752 269 T HA 0.226 4.589 4.350 0.020 0.000 0.295 269 T C -2.563 172.158 174.700 0.036 0.000 0.923 269 T CA -1.308 60.804 62.100 0.021 0.000 1.112 269 T CB 0.985 69.864 68.868 0.017 0.000 0.884 269 T HN 0.094 nan 8.240 nan 0.000 0.525 270 P HA 0.250 nan 4.420 nan 0.000 0.272 270 P C -0.613 176.696 177.300 0.014 0.000 1.223 270 P CA -0.489 62.630 63.100 0.032 0.000 0.784 270 P CB 0.608 32.319 31.700 0.019 0.000 0.923 271 S N 0.068 115.775 115.700 0.011 0.000 2.519 271 S HA 0.504 4.987 4.470 0.020 0.000 0.309 271 S C 1.157 175.696 174.600 -0.102 0.000 1.100 271 S CA -0.069 58.082 58.200 -0.082 0.000 1.059 271 S CB 0.630 63.726 63.200 -0.174 0.000 1.008 271 S HN 0.368 nan 8.310 nan 0.000 0.478 272 E N 3.099 123.228 120.200 -0.118 0.000 2.046 272 E HA -0.104 4.259 4.350 0.020 0.000 0.190 272 E C 1.585 178.115 176.600 -0.118 0.000 0.982 272 E CA 1.611 57.959 56.400 -0.086 0.000 0.800 272 E CB -1.066 28.595 29.700 -0.065 0.000 0.756 272 E HN 0.923 nan 8.360 nan 0.000 0.449 273 E N -0.860 119.210 120.200 -0.218 0.000 2.055 273 E HA -0.241 4.121 4.350 0.020 0.000 0.209 273 E C 2.028 178.534 176.600 -0.156 0.000 1.036 273 E CA 2.070 58.314 56.400 -0.260 0.000 0.849 273 E CB -0.353 29.085 29.700 -0.437 0.000 0.767 273 E HN 0.702 nan 8.360 nan 0.000 0.461 274 Y N -0.371 119.913 120.300 -0.026 0.000 2.421 274 Y HA 0.016 4.579 4.550 0.020 0.000 0.292 274 Y C 2.118 178.003 175.900 -0.025 0.000 1.136 274 Y CA 0.602 58.678 58.100 -0.040 0.000 1.255 274 Y CB -0.946 37.486 38.460 -0.046 0.000 0.991 274 Y HN 0.147 nan 8.280 nan 0.000 0.552 275 A N 0.488 123.359 122.820 0.086 0.000 1.930 275 A HA -0.194 4.138 4.320 0.020 0.000 0.217 275 A C 2.227 179.834 177.584 0.038 0.000 1.175 275 A CA 1.481 53.550 52.037 0.054 0.000 0.627 275 A CB -0.532 18.483 19.000 0.025 0.000 0.815 275 A HN 0.365 nan 8.150 nan 0.000 0.443 276 K N -0.239 120.176 120.400 0.025 0.000 2.127 276 K HA -0.149 4.183 4.320 0.020 0.000 0.208 276 K C 1.613 178.230 176.600 0.028 0.000 1.047 276 K CA 1.701 57.999 56.287 0.019 0.000 0.927 276 K CB -0.442 32.062 32.500 0.008 0.000 0.716 276 K HN 0.592 nan 8.250 nan 0.000 0.450 277 I N 0.200 120.799 120.570 0.048 0.000 2.286 277 I HA -0.161 4.022 4.170 0.020 0.000 0.248 277 I C 1.097 177.229 176.117 0.025 0.000 1.115 277 I CA 0.846 62.167 61.300 0.035 0.000 1.392 277 I CB -0.644 37.378 38.000 0.037 0.000 1.065 277 I HN 0.375 nan 8.210 nan 0.000 0.418 278 G N 0.236 109.056 108.800 0.033 0.000 2.712 278 G HA2 -0.210 3.762 3.960 0.020 0.000 0.686 278 G HA3 -0.210 3.762 3.960 0.020 0.000 0.686 278 G C 0.018 174.934 174.900 0.027 0.000 1.321 278 G CA -0.402 44.714 45.100 0.027 0.000 0.813 278 G HN 0.161 nan 8.290 nan 0.000 0.599 279 I N 0.628 121.215 120.570 0.028 0.000 2.867 279 I HA 0.206 4.388 4.170 0.020 0.000 0.265 279 I C 1.382 177.518 176.117 0.031 0.000 1.162 279 I CA 1.040 62.358 61.300 0.031 0.000 1.471 279 I CB 0.042 38.062 38.000 0.033 0.000 1.123 279 I HN 0.566 nan 8.210 nan 0.000 0.440 280 E N -0.416 119.801 120.200 0.028 0.000 2.359 280 E HA 0.384 4.746 4.350 0.020 0.000 0.266 280 E C -1.021 175.592 176.600 0.022 0.000 0.920 280 E CA -0.641 55.777 56.400 0.029 0.000 0.788 280 E CB 2.701 32.421 29.700 0.032 0.000 1.279 280 E HN -0.361 nan 8.360 nan 0.000 0.438 281 K N 1.881 122.294 120.400 0.021 0.000 2.713 281 K HA 0.127 4.459 4.320 0.020 0.000 0.304 281 K C -1.922 174.687 176.600 0.015 0.000 1.240 281 K CA -0.365 55.931 56.287 0.015 0.000 1.080 281 K CB -0.008 32.498 32.500 0.011 0.000 1.387 281 K HN 0.764 nan 8.250 nan 0.000 0.527 282 D N 1.659 122.068 120.400 0.016 0.000 2.798 282 D HA -0.138 4.514 4.640 0.020 0.000 0.237 282 D C 0.736 177.048 176.300 0.020 0.000 1.092 282 D CA 1.951 55.960 54.000 0.015 0.000 0.727 282 D CB -1.388 39.418 40.800 0.011 0.000 1.087 282 D HN 1.390 nan 8.370 nan 0.000 0.437 283 G N 0.167 108.982 108.800 0.025 0.000 2.196 283 G HA2 -0.394 3.578 3.960 0.020 0.000 0.268 283 G HA3 -0.394 3.578 3.960 0.020 0.000 0.268 283 G C 0.372 175.297 174.900 0.042 0.000 0.975 283 G CA 1.022 46.142 45.100 0.033 0.000 0.648 283 G HN 0.547 nan 8.290 nan 0.000 0.538 284 K N 0.297 120.718 120.400 0.035 0.000 2.263 284 K HA 0.488 4.820 4.320 0.020 0.000 0.272 284 K C 0.421 177.050 176.600 0.048 0.000 1.033 284 K CA -1.016 55.295 56.287 0.040 0.000 0.884 284 K CB 0.532 33.046 32.500 0.023 0.000 1.107 284 K HN 0.122 nan 8.250 nan 0.000 0.460 285 R N 4.325 124.869 120.500 0.074 0.000 2.401 285 R HA 0.087 4.439 4.340 0.020 0.000 0.299 285 R C 0.487 176.823 176.300 0.060 0.000 1.064 285 R CA 0.391 56.541 56.100 0.083 0.000 1.000 285 R CB 0.276 30.662 30.300 0.145 0.000 0.973 285 R HN 0.749 nan 8.270 nan 0.000 0.438 286 L N 3.150 124.397 121.223 0.039 0.000 2.575 286 L HA 0.196 4.548 4.340 0.020 0.000 0.228 286 L C 0.234 177.102 176.870 -0.003 0.000 1.075 286 L CA 0.233 55.081 54.840 0.013 0.000 0.867 286 L CB -0.001 42.061 42.059 0.004 0.000 1.097 286 L HN 0.706 nan 8.230 nan 0.000 0.485 287 Q N -2.148 117.659 119.800 0.013 0.000 2.630 287 Q HA 0.323 4.675 4.340 0.020 0.000 0.295 287 Q C 0.350 176.372 176.000 0.037 0.000 0.944 287 Q CA -0.744 55.059 55.803 -0.000 0.000 0.766 287 Q CB 1.690 30.404 28.738 -0.040 0.000 1.471 287 Q HN -0.144 nan 8.270 nan 0.000 0.416 288 I N 0.333 120.927 120.570 0.039 0.000 2.202 288 I HA -0.188 3.994 4.170 0.020 0.000 0.242 288 I C 0.473 176.639 176.117 0.083 0.000 1.091 288 I CA 1.892 63.234 61.300 0.071 0.000 1.368 288 I CB -0.309 37.721 38.000 0.050 0.000 1.058 288 I HN 0.781 nan 8.210 nan 0.000 0.410 289 N N -1.716 117.027 118.700 0.072 0.000 3.344 289 N HA 0.121 4.874 4.740 0.020 0.000 0.296 289 N C -0.321 175.232 175.510 0.071 0.000 1.571 289 N CA -0.213 52.878 53.050 0.069 0.000 0.844 289 N CB 0.733 39.266 38.487 0.076 0.000 1.718 289 N HN -0.138 nan 8.380 nan 0.000 0.589 290 S N -1.744 114.007 115.700 0.085 0.000 2.562 290 S HA 0.367 4.849 4.470 0.020 0.000 0.246 290 S C -0.567 174.130 174.600 0.162 0.000 1.056 290 S CA -0.761 57.515 58.200 0.126 0.000 1.042 290 S CB -1.143 62.120 63.200 0.104 0.000 0.822 290 S HN 0.461 nan 8.310 nan 0.000 0.465 291 N N 1.062 119.850 118.700 0.147 0.000 2.445 291 N HA 0.286 5.038 4.740 0.020 0.000 0.264 291 N C 1.555 177.213 175.510 0.246 0.000 1.227 291 N CA -0.499 52.642 53.050 0.152 0.000 0.963 291 N CB 0.913 39.462 38.487 0.103 0.000 1.188 291 N HN -0.013 nan 8.380 nan 0.000 0.491 292 V N 0.405 120.441 119.914 0.204 0.000 2.231 292 V HA -0.184 3.948 4.120 0.020 0.000 0.250 292 V C 1.064 177.343 176.094 0.308 0.000 1.058 292 V CA 1.551 64.013 62.300 0.269 0.000 1.022 292 V CB -0.372 31.543 31.823 0.153 0.000 0.640 292 V HN 0.446 nan 8.190 nan 0.000 0.445 293 L N -0.019 121.325 121.223 0.202 0.000 2.296 293 L HA 0.284 4.636 4.340 0.020 0.000 0.286 293 L C 1.130 178.096 176.870 0.160 0.000 1.023 293 L CA -0.166 54.789 54.840 0.191 0.000 0.812 293 L CB 1.464 43.611 42.059 0.148 0.000 1.223 293 L HN 0.197 nan 8.230 nan 0.000 0.421 294 Q N 3.254 123.162 119.800 0.180 0.000 2.084 294 Q HA -0.027 4.325 4.340 0.020 0.000 0.202 294 Q C 0.221 176.299 176.000 0.130 0.000 0.978 294 Q CA 1.373 57.274 55.803 0.164 0.000 0.844 294 Q CB 0.218 29.097 28.738 0.235 0.000 0.898 294 Q HN 0.678 nan 8.270 nan 0.000 0.426 295 I N -5.515 115.115 120.570 0.100 0.000 3.263 295 I HA 0.198 4.380 4.170 0.020 0.000 0.314 295 I C 0.046 176.184 176.117 0.036 0.000 1.269 295 I CA -0.950 60.368 61.300 0.031 0.000 0.942 295 I CB 1.522 39.471 38.000 -0.086 0.000 1.305 295 I HN -0.176 nan 8.210 nan 0.000 0.474 296 E N 0.985 121.196 120.200 0.019 0.000 2.160 296 E HA -0.166 4.197 4.350 0.020 0.000 0.195 296 E C 1.014 177.648 176.600 0.058 0.000 0.991 296 E CA 1.583 58.002 56.400 0.032 0.000 0.810 296 E CB -0.306 29.404 29.700 0.017 0.000 0.742 296 E HN 0.569 nan 8.360 nan 0.000 0.466 297 N N 1.335 120.058 118.700 0.039 0.000 2.364 297 N HA -0.185 4.568 4.740 0.020 0.000 0.183 297 N C 1.527 177.157 175.510 0.200 0.000 1.022 297 N CA 0.830 53.941 53.050 0.100 0.000 0.883 297 N CB -0.145 38.401 38.487 0.098 0.000 0.965 297 N HN 0.373 nan 8.380 nan 0.000 0.438 298 E N 0.284 120.632 120.200 0.247 0.000 2.418 298 E HA -0.090 4.273 4.350 0.020 0.000 0.197 298 E C 0.035 176.776 176.600 0.234 0.000 1.026 298 E CA -0.188 56.412 56.400 0.333 0.000 0.862 298 E CB 0.023 29.966 29.700 0.406 0.000 0.799 298 E HN 0.063 nan 8.360 nan 0.000 0.518 299 L N 2.188 123.517 121.223 0.176 0.000 2.477 299 L HA 0.017 4.369 4.340 0.020 0.000 0.272 299 L C -0.757 176.198 176.870 0.143 0.000 1.157 299 L CA 0.150 55.082 54.840 0.153 0.000 0.889 299 L CB -0.034 42.086 42.059 0.103 0.000 1.158 299 L HN 0.066 nan 8.230 nan 0.000 0.473 300 Y N 5.638 125.966 120.300 0.046 0.000 2.465 300 Y HA 0.500 5.063 4.550 0.021 0.000 0.331 300 Y C -0.169 175.714 175.900 -0.027 0.000 1.102 300 Y CA -0.045 58.035 58.100 -0.035 0.000 1.358 300 Y CB 0.470 38.867 38.460 -0.106 0.000 1.213 300 Y HN 0.761 nan 8.280 nan 0.000 0.525 301 A N 8.316 130.617 122.820 -0.864 0.000 2.550 301 A HA 0.422 4.754 4.320 0.020 0.000 0.282 301 A C -2.433 174.771 177.584 -0.633 0.000 1.071 301 A CA -1.290 50.422 52.037 -0.542 0.000 0.838 301 A CB 0.988 19.900 19.000 -0.147 0.000 1.361 301 A HN 0.544 nan 8.150 nan 0.000 0.408 302 P HA -0.009 nan 4.420 nan 0.000 0.219 302 P C 0.320 177.377 177.300 -0.405 0.000 1.146 302 P CA 1.181 64.022 63.100 -0.432 0.000 0.808 302 P CB 0.363 31.843 31.700 -0.368 0.000 0.779 303 I N -2.224 118.093 120.570 -0.421 0.000 2.775 303 I HA 0.456 4.639 4.170 0.020 0.000 0.295 303 I C -1.339 174.617 176.117 -0.268 0.000 1.287 303 I CA -1.227 59.788 61.300 -0.474 0.000 1.029 303 I CB 2.538 40.021 38.000 -0.862 0.000 1.282 303 I HN -0.346 nan 8.210 nan 0.000 0.426 304 R N 8.118 128.473 120.500 -0.242 0.000 2.548 304 R HA 0.558 4.911 4.340 0.020 0.000 0.280 304 R C -3.011 173.139 176.300 -0.249 0.000 1.061 304 R CA -1.540 54.472 56.100 -0.146 0.000 0.915 304 R CB 2.746 32.975 30.300 -0.118 0.000 1.210 304 R HN 0.283 nan 8.270 nan 0.000 0.442 305 P HA 0.246 nan 4.420 nan 0.000 0.278 305 P C -1.348 175.691 177.300 -0.435 0.000 1.238 305 P CA -0.275 62.559 63.100 -0.443 0.000 0.794 305 P CB 1.345 32.715 31.700 -0.550 0.000 0.955 306 K N 1.698 121.714 120.400 -0.639 0.000 2.512 306 K HA 0.594 4.926 4.320 0.020 0.000 0.263 306 K C -0.568 175.701 176.600 -0.551 0.000 0.966 306 K CA -0.832 55.063 56.287 -0.655 0.000 0.851 306 K CB 3.204 35.085 32.500 -1.032 0.000 1.395 306 K HN 0.457 nan 8.250 nan 0.000 0.440 307 R N 1.137 121.475 120.500 -0.270 0.000 2.584 307 R HA 0.270 4.622 4.340 0.020 0.000 0.276 307 R C -1.191 175.129 176.300 0.033 0.000 1.046 307 R CA -0.596 55.457 56.100 -0.078 0.000 0.906 307 R CB 1.682 31.950 30.300 -0.054 0.000 1.215 307 R HN 0.359 nan 8.270 nan 0.000 0.449 308 V N 3.916 123.912 119.914 0.136 0.000 2.599 308 V HA 0.029 4.161 4.120 0.020 0.000 0.300 308 V C 0.730 176.858 176.094 0.058 0.000 1.034 308 V CA 0.494 62.864 62.300 0.118 0.000 1.115 308 V CB 0.896 32.781 31.823 0.104 0.000 0.934 308 V HN 0.936 nan 8.190 nan 0.000 0.485 309 T N 4.532 119.113 114.554 0.046 0.000 2.904 309 T HA 0.532 4.894 4.350 0.020 0.000 0.290 309 T C 0.062 174.776 174.700 0.024 0.000 1.018 309 T CA -0.676 61.440 62.100 0.028 0.000 1.075 309 T CB 1.087 69.970 68.868 0.025 0.000 0.986 309 T HN 0.606 nan 8.240 nan 0.000 0.523 310 R N 0.415 120.924 120.500 0.016 0.000 2.602 310 R HA 0.520 4.872 4.340 0.020 0.000 0.237 310 R C 0.318 176.626 176.300 0.013 0.000 1.219 310 R CA -0.858 55.250 56.100 0.014 0.000 1.121 310 R CB 0.576 30.882 30.300 0.010 0.000 1.408 310 R HN 0.632 nan 8.270 nan 0.000 0.559 311 S N -0.040 115.667 115.700 0.012 0.000 2.481 311 S HA 0.283 4.765 4.470 0.020 0.000 0.282 311 S C 0.826 175.434 174.600 0.013 0.000 1.243 311 S CA 1.074 59.283 58.200 0.015 0.000 1.078 311 S CB 0.250 63.459 63.200 0.015 0.000 0.916 311 S HN 0.803 nan 8.310 nan 0.000 0.495 312 G N 3.913 112.723 108.800 0.017 0.000 2.279 312 G HA2 -0.192 3.781 3.960 0.020 0.000 0.223 312 G HA3 -0.192 3.781 3.960 0.020 0.000 0.223 312 G C -0.077 174.821 174.900 -0.003 0.000 1.015 312 G CA -0.244 44.863 45.100 0.011 0.000 0.621 312 G HN 0.633 nan 8.290 nan 0.000 0.506 313 E N 2.100 122.299 120.200 -0.002 0.000 2.452 313 E HA 0.382 4.744 4.350 0.020 0.000 0.261 313 E C 1.087 177.685 176.600 -0.003 0.000 0.987 313 E CA 0.521 56.917 56.400 -0.007 0.000 0.926 313 E CB 0.581 30.281 29.700 -0.001 0.000 0.934 313 E HN 0.629 nan 8.360 nan 0.000 0.452 314 S N 3.211 118.905 115.700 -0.011 0.000 2.603 314 S HA 0.130 4.612 4.470 0.020 0.000 0.268 314 S C -1.872 172.727 174.600 -0.001 0.000 1.317 314 S CA -1.349 56.848 58.200 -0.005 0.000 1.012 314 S CB 1.197 64.388 63.200 -0.014 0.000 0.926 314 S HN 0.235 nan 8.310 nan 0.000 0.539 315 P HA -0.153 nan 4.420 nan 0.000 0.216 315 P C 1.741 179.045 177.300 0.007 0.000 1.153 315 P CA 1.919 65.023 63.100 0.007 0.000 0.858 315 P CB -0.248 31.460 31.700 0.014 0.000 0.789 316 S N -1.705 113.999 115.700 0.007 0.000 2.414 316 S HA -0.112 4.370 4.470 0.020 0.000 0.227 316 S C 1.696 176.288 174.600 -0.013 0.000 1.022 316 S CA 0.975 59.181 58.200 0.010 0.000 0.958 316 S CB -1.221 61.969 63.200 -0.017 0.000 0.797 316 S HN 0.013 nan 8.310 nan 0.000 0.493 317 D N 2.826 123.212 120.400 -0.023 0.000 2.116 317 D HA -0.063 4.589 4.640 0.020 0.000 0.193 317 D C 2.263 178.555 176.300 -0.014 0.000 0.998 317 D CA 1.704 55.689 54.000 -0.025 0.000 0.836 317 D CB -0.747 40.038 40.800 -0.023 0.000 0.951 317 D HN 0.551 nan 8.370 nan 0.000 0.449 318 A N 0.488 123.303 122.820 -0.008 0.000 1.902 318 A HA -0.134 4.199 4.320 0.020 0.000 0.217 318 A C 2.441 180.019 177.584 -0.010 0.000 1.181 318 A CA 0.946 52.979 52.037 -0.006 0.000 0.623 318 A CB -0.763 18.235 19.000 -0.004 0.000 0.818 318 A HN 0.227 nan 8.150 nan 0.000 0.443 319 L N -0.796 120.420 121.223 -0.011 0.000 2.046 319 L HA -0.183 4.170 4.340 0.020 0.000 0.208 319 L C 2.636 179.510 176.870 0.006 0.000 1.077 319 L CA 1.102 55.936 54.840 -0.010 0.000 0.747 319 L CB -0.471 41.602 42.059 0.023 0.000 0.896 319 L HN 0.394 nan 8.230 nan 0.000 0.432 320 L N -0.731 120.494 121.223 0.003 0.000 2.056 320 L HA -0.215 4.137 4.340 0.020 0.000 0.207 320 L C 2.915 179.797 176.870 0.020 0.000 1.078 320 L CA 1.202 56.046 54.840 0.007 0.000 0.749 320 L CB -0.449 41.590 42.059 -0.034 0.000 0.901 320 L HN 0.303 nan 8.230 nan 0.000 0.433 321 R N -0.195 120.310 120.500 0.008 0.000 2.070 321 R HA -0.149 4.203 4.340 0.020 0.000 0.233 321 R C 1.731 178.037 176.300 0.010 0.000 1.137 321 R CA 1.812 57.918 56.100 0.010 0.000 0.945 321 R CB -0.270 30.032 30.300 0.004 0.000 0.845 321 R HN 0.399 nan 8.270 nan 0.000 0.430 322 G N -1.336 107.466 108.800 0.003 0.000 3.228 322 G HA2 0.360 4.332 3.960 0.020 0.000 0.245 322 G HA3 0.360 4.332 3.960 0.020 0.000 0.245 322 G C 0.162 175.054 174.900 -0.013 0.000 1.051 322 G CA 0.376 45.475 45.100 -0.002 0.000 0.809 322 G HN 0.729 nan 8.290 nan 0.000 0.531 323 G N 0.222 109.012 108.800 -0.016 0.000 2.782 323 G HA2 -0.194 3.779 3.960 0.020 0.000 0.228 323 G HA3 -0.194 3.779 3.960 0.020 0.000 0.228 323 G C -0.106 174.749 174.900 -0.075 0.000 1.372 323 G CA -0.461 44.617 45.100 -0.036 0.000 0.862 323 G HN 0.601 nan 8.290 nan 0.000 0.547 324 I N 0.890 121.387 120.570 -0.121 0.000 2.533 324 I HA 0.152 4.335 4.170 0.020 0.000 0.284 324 I C 1.518 177.577 176.117 -0.097 0.000 1.109 324 I CA 0.430 61.618 61.300 -0.187 0.000 1.412 324 I CB 1.227 39.057 38.000 -0.283 0.000 1.396 324 I HN 0.828 nan 8.210 nan 0.000 0.543 325 E N 6.442 126.558 120.200 -0.140 0.000 2.166 325 E HA -0.032 4.330 4.350 0.020 0.000 0.192 325 E C -0.586 175.999 176.600 -0.025 0.000 0.967 325 E CA 0.494 56.898 56.400 0.005 0.000 0.840 325 E CB 0.562 30.322 29.700 0.100 0.000 0.795 325 E HN 0.660 nan 8.360 nan 0.000 0.470 326 Y N -2.097 117.956 120.300 -0.410 0.000 2.713 326 Y HA 0.484 5.046 4.550 0.020 0.000 0.335 326 Y C -1.353 174.227 175.900 -0.534 0.000 1.222 326 Y CA -1.481 56.298 58.100 -0.536 0.000 1.061 326 Y CB 0.743 39.039 38.460 -0.274 0.000 1.314 326 Y HN -0.305 nan 8.280 nan 0.000 0.453 327 I N 2.163 122.557 120.570 -0.293 0.000 2.412 327 I HA 0.342 4.524 4.170 0.020 0.000 0.296 327 I C -0.489 175.624 176.117 -0.008 0.000 0.987 327 I CA -0.759 60.399 61.300 -0.237 0.000 1.180 327 I CB 1.545 39.511 38.000 -0.056 0.000 1.340 327 I HN 0.826 nan 8.210 nan 0.000 0.455 328 E N 5.672 125.797 120.200 -0.125 0.000 2.113 328 E HA 0.436 4.798 4.350 0.020 0.000 0.273 328 E C -1.458 175.078 176.600 -0.106 0.000 0.924 328 E CA -0.484 55.895 56.400 -0.035 0.000 0.764 328 E CB 1.511 31.157 29.700 -0.091 0.000 1.104 328 E HN 0.327 nan 8.360 nan 0.000 0.406 329 V N 5.872 125.794 119.914 0.013 0.000 2.383 329 V HA 0.278 4.410 4.120 0.020 0.000 0.275 329 V C 0.723 176.845 176.094 0.047 0.000 1.036 329 V CA -0.299 61.991 62.300 -0.016 0.000 0.889 329 V CB 1.268 33.193 31.823 0.169 0.000 0.985 329 V HN 0.740 nan 8.190 nan 0.000 0.459 330 R N 1.812 122.280 120.500 -0.054 0.000 2.472 330 R HA 0.094 4.447 4.340 0.020 0.000 0.279 330 R C 1.378 177.778 176.300 0.167 0.000 0.953 330 R CA 0.435 56.540 56.100 0.008 0.000 1.088 330 R CB 0.548 30.685 30.300 -0.271 0.000 1.197 330 R HN 0.756 nan 8.270 nan 0.000 0.536 331 S N -0.197 115.634 115.700 0.217 0.000 2.634 331 S HA 0.216 4.699 4.470 0.020 0.000 0.221 331 S C 0.488 175.272 174.600 0.307 0.000 0.952 331 S CA -0.339 58.034 58.200 0.289 0.000 0.930 331 S CB 0.098 63.556 63.200 0.430 0.000 0.780 331 S HN 0.132 nan 8.310 nan 0.000 0.498 332 L N 2.806 124.196 121.223 0.278 0.000 2.281 332 L HA 0.368 4.721 4.340 0.020 0.000 0.285 332 L C -0.301 176.698 176.870 0.216 0.000 1.074 332 L CA -0.628 54.355 54.840 0.238 0.000 0.817 332 L CB 0.621 42.792 42.059 0.188 0.000 1.168 332 L HN 0.135 nan 8.230 nan 0.000 0.434 333 D N 3.048 123.575 120.400 0.211 0.000 2.378 333 D HA 0.112 4.764 4.640 0.020 0.000 0.238 333 D C 0.444 176.828 176.300 0.139 0.000 1.180 333 D CA -0.207 53.900 54.000 0.179 0.000 0.895 333 D CB 0.821 41.730 40.800 0.181 0.000 1.192 333 D HN 0.116 nan 8.370 nan 0.000 0.438 334 I N 1.921 122.550 120.570 0.098 0.000 2.826 334 I HA -0.142 4.041 4.170 0.020 0.000 0.295 334 I C 0.984 177.088 176.117 -0.021 0.000 1.213 334 I CA 0.174 61.496 61.300 0.038 0.000 1.436 334 I CB -0.800 37.209 38.000 0.016 0.000 1.348 334 I HN 0.256 nan 8.210 nan 0.000 0.570 335 N N 10.130 128.798 118.700 -0.053 0.000 2.402 335 N HA 0.138 4.891 4.740 0.020 0.000 0.252 335 N C -1.753 173.481 175.510 -0.459 0.000 1.118 335 N CA -1.823 51.138 53.050 -0.148 0.000 0.945 335 N CB 1.082 39.549 38.487 -0.034 0.000 1.147 335 N HN 0.286 nan 8.380 nan 0.000 0.495 336 P HA 0.011 nan 4.420 nan 0.000 0.233 336 P C 0.195 176.765 177.300 -1.216 0.000 1.167 336 P CA 0.677 63.171 63.100 -1.010 0.000 0.770 336 P CB -0.066 30.944 31.700 -1.150 0.000 0.837 337 F N -0.346 119.259 119.950 -0.575 0.000 2.692 337 F HA 0.272 4.809 4.527 0.016 0.000 0.303 337 F C 1.158 176.761 175.800 -0.328 0.000 1.114 337 F CA -0.274 57.457 58.000 -0.448 0.000 1.361 337 F CB -0.350 38.381 39.000 -0.447 0.000 1.063 337 F HN -0.148 nan 8.300 nan 0.000 0.550 338 S N 0.911 116.393 115.700 -0.362 0.000 2.557 338 S HA 0.404 4.887 4.470 0.020 0.000 0.291 338 S C -1.903 172.175 174.600 -0.870 0.000 1.116 338 S CA -1.586 56.340 58.200 -0.456 0.000 0.992 338 S CB 1.775 64.799 63.200 -0.294 0.000 1.028 338 S HN -0.183 nan 8.310 nan 0.000 0.484 339 P HA -0.031 nan 4.420 nan 0.000 0.221 339 P C 1.061 177.950 177.300 -0.683 0.000 1.145 339 P CA 0.982 63.323 63.100 -1.266 0.000 0.795 339 P CB -0.369 30.855 31.700 -0.793 0.000 0.775 340 I N -6.207 113.979 120.570 -0.640 0.000 3.904 340 I HA 0.516 4.699 4.170 0.020 0.000 0.333 340 I C 1.133 177.039 176.117 -0.351 0.000 1.361 340 I CA 0.208 61.039 61.300 -0.782 0.000 1.116 340 I CB -0.631 36.900 38.000 -0.782 0.000 1.028 340 I HN -0.030 nan 8.210 nan 0.000 0.398 341 G N 1.316 109.951 108.800 -0.276 0.000 2.162 341 G HA2 -0.246 3.726 3.960 0.020 0.000 0.260 341 G HA3 -0.246 3.726 3.960 0.020 0.000 0.260 341 G C -0.002 174.847 174.900 -0.085 0.000 0.976 341 G CA 0.309 45.326 45.100 -0.138 0.000 0.655 341 G HN 0.764 nan 8.290 nan 0.000 0.533 342 V N 0.404 120.251 119.914 -0.111 0.000 3.098 342 V HA 0.630 4.762 4.120 0.020 0.000 0.294 342 V C -1.736 174.304 176.094 -0.090 0.000 1.351 342 V CA 0.078 62.337 62.300 -0.068 0.000 0.999 342 V CB 2.302 34.117 31.823 -0.014 0.000 1.104 342 V HN 0.815 nan 8.190 nan 0.000 0.438 343 D N 2.200 122.553 120.400 -0.079 0.000 2.531 343 D HA 0.340 4.992 4.640 0.020 0.000 0.244 343 D C 0.637 176.901 176.300 -0.060 0.000 1.090 343 D CA -0.079 53.882 54.000 -0.065 0.000 0.989 343 D CB 1.604 42.383 40.800 -0.036 0.000 1.433 343 D HN 0.575 nan 8.370 nan 0.000 0.492 344 E N -0.540 119.636 120.200 -0.041 0.000 2.130 344 E HA -0.327 4.035 4.350 0.020 0.000 0.196 344 E C 1.597 178.176 176.600 -0.035 0.000 0.998 344 E CA 1.392 57.771 56.400 -0.035 0.000 0.806 344 E CB 0.128 29.806 29.700 -0.036 0.000 0.738 344 E HN 0.572 nan 8.360 nan 0.000 0.459 345 Q N -0.030 119.760 119.800 -0.017 0.000 2.084 345 Q HA -0.245 4.107 4.340 0.020 0.000 0.202 345 Q C 2.143 178.145 176.000 0.003 0.000 0.978 345 Q CA 1.723 57.544 55.803 0.030 0.000 0.844 345 Q CB 0.056 28.846 28.738 0.085 0.000 0.898 345 Q HN 0.423 nan 8.270 nan 0.000 0.426 346 Q N -0.615 119.052 119.800 -0.222 0.000 2.046 346 Q HA -0.125 4.227 4.340 0.020 0.000 0.200 346 Q C 2.202 178.091 176.000 -0.186 0.000 0.975 346 Q CA 1.652 57.161 55.803 -0.489 0.000 0.836 346 Q CB 0.069 28.347 28.738 -0.766 0.000 0.896 346 Q HN 0.236 nan 8.270 nan 0.000 0.428 347 V N 1.144 120.975 119.914 -0.138 0.000 2.343 347 V HA -0.275 3.857 4.120 0.020 0.000 0.247 347 V C 2.162 178.258 176.094 0.004 0.000 1.051 347 V CA 1.859 64.098 62.300 -0.102 0.000 1.036 347 V CB -0.519 31.333 31.823 0.048 0.000 0.654 347 V HN 0.306 nan 8.190 nan 0.000 0.451 348 R N -0.940 119.591 120.500 0.050 0.000 2.115 348 R HA -0.140 4.212 4.340 0.020 0.000 0.230 348 R C 2.245 178.696 176.300 0.252 0.000 1.111 348 R CA 1.765 57.942 56.100 0.129 0.000 0.976 348 R CB -0.479 29.752 30.300 -0.116 0.000 0.870 348 R HN 0.565 nan 8.270 nan 0.000 0.445 349 F N 1.553 121.564 119.950 0.102 0.000 2.146 349 F HA -0.094 4.446 4.527 0.022 0.000 0.298 349 F C 1.800 177.648 175.800 0.079 0.000 1.096 349 F CA 1.232 59.317 58.000 0.141 0.000 1.275 349 F CB -0.145 39.001 39.000 0.243 0.000 1.008 349 F HN -0.133 nan 8.300 nan 0.000 0.480 350 L N 0.052 121.202 121.223 -0.122 0.000 2.046 350 L HA -0.217 4.135 4.340 0.020 0.000 0.208 350 L C 2.206 178.935 176.870 -0.235 0.000 1.077 350 L CA 1.393 56.057 54.840 -0.293 0.000 0.747 350 L CB -0.956 40.720 42.059 -0.639 0.000 0.896 350 L HN 0.052 nan 8.230 nan 0.000 0.432 351 D N 0.406 120.786 120.400 -0.033 0.000 2.160 351 D HA -0.235 4.417 4.640 0.020 0.000 0.189 351 D C 2.292 178.550 176.300 -0.071 0.000 1.003 351 D CA 1.571 55.631 54.000 0.100 0.000 0.846 351 D CB -0.413 40.605 40.800 0.363 0.000 0.949 351 D HN 0.222 nan 8.370 nan 0.000 0.446 352 L N -0.718 120.449 121.223 -0.093 0.000 2.046 352 L HA -0.156 4.196 4.340 0.020 0.000 0.208 352 L C 2.386 179.125 176.870 -0.219 0.000 1.077 352 L CA 0.809 55.549 54.840 -0.167 0.000 0.747 352 L CB -0.442 41.523 42.059 -0.157 0.000 0.896 352 L HN 0.000 nan 8.230 nan 0.000 0.432 353 F N 0.245 119.847 119.950 -0.579 0.000 2.113 353 F HA -0.193 4.347 4.527 0.022 0.000 0.297 353 F C 2.555 178.247 175.800 -0.180 0.000 1.103 353 F CA 1.358 59.063 58.000 -0.491 0.000 1.248 353 F CB -0.105 38.443 39.000 -0.754 0.000 0.999 353 F HN -0.068 nan 8.300 nan 0.000 0.475 354 M N -0.321 119.096 119.600 -0.305 0.000 2.080 354 M HA -0.178 4.314 4.480 0.020 0.000 0.260 354 M C 2.285 178.435 176.300 -0.250 0.000 1.068 354 M CA 1.256 56.314 55.300 -0.404 0.000 1.109 354 M CB -1.499 30.500 32.600 -1.001 0.000 1.342 354 M HN 0.065 nan 8.290 nan 0.000 0.405 355 V N -1.139 118.669 119.914 -0.176 0.000 2.295 355 V HA -0.281 3.851 4.120 0.020 0.000 0.246 355 V C 2.078 178.140 176.094 -0.054 0.000 1.049 355 V CA 1.941 64.187 62.300 -0.090 0.000 1.024 355 V CB -0.792 30.999 31.823 -0.054 0.000 0.648 355 V HN 0.619 nan 8.190 nan 0.000 0.447 356 W N 0.052 121.202 121.300 -0.250 0.000 2.338 356 W HA -0.243 4.430 4.660 0.021 0.000 0.304 356 W C 2.538 178.900 176.519 -0.263 0.000 1.212 356 W CA 1.847 59.045 57.345 -0.246 0.000 1.264 356 W CB -0.558 28.711 29.460 -0.318 0.000 1.142 356 W HN 0.230 nan 8.180 nan 0.000 0.512 357 C N 0.514 119.723 119.300 -0.152 0.000 2.409 357 C HA -0.101 4.372 4.460 0.020 0.000 0.284 357 C C 2.881 177.764 174.990 -0.178 0.000 1.354 357 C CA 1.513 60.397 59.018 -0.222 0.000 1.787 357 C CB -1.855 25.760 27.740 -0.210 0.000 1.900 357 C HN 0.482 nan 8.230 nan 0.000 0.520 358 A N -0.583 122.160 122.820 -0.128 0.000 2.081 358 A HA 0.187 4.519 4.320 0.020 0.000 0.214 358 A C 1.994 179.557 177.584 -0.035 0.000 1.158 358 A CA 0.751 52.775 52.037 -0.022 0.000 0.724 358 A CB -0.232 18.734 19.000 -0.057 0.000 0.826 358 A HN 0.579 nan 8.150 nan 0.000 0.463 359 L N -0.707 120.421 121.223 -0.160 0.000 2.202 359 L HA 0.171 4.523 4.340 0.020 0.000 0.205 359 L C 1.560 178.217 176.870 -0.355 0.000 1.083 359 L CA 0.338 55.054 54.840 -0.207 0.000 0.790 359 L CB -0.474 41.470 42.059 -0.192 0.000 0.942 359 L HN 0.334 nan 8.230 nan 0.000 0.452 360 A N 0.392 122.850 122.820 -0.603 0.000 2.425 360 A HA 0.117 4.450 4.320 0.020 0.000 0.249 360 A C -0.405 177.004 177.584 -0.291 0.000 1.084 360 A CA -0.451 51.227 52.037 -0.598 0.000 0.781 360 A CB 0.006 18.350 19.000 -1.092 0.000 1.019 360 A HN 0.114 nan 8.150 nan 0.000 0.490 361 D N 0.890 121.179 120.400 -0.186 0.000 2.455 361 D HA 0.404 5.057 4.640 0.020 0.000 0.241 361 D C 0.048 176.333 176.300 -0.025 0.000 1.138 361 D CA 1.212 55.160 54.000 -0.087 0.000 0.877 361 D CB 1.115 41.880 40.800 -0.059 0.000 1.187 361 D HN 0.648 nan 8.370 nan 0.000 0.451 362 A N 3.708 126.534 122.820 0.010 0.000 2.522 362 A HA 0.509 4.841 4.320 0.020 0.000 0.285 362 A C -2.491 175.128 177.584 0.058 0.000 1.198 362 A CA -1.306 50.767 52.037 0.060 0.000 0.742 362 A CB 0.948 20.000 19.000 0.087 0.000 1.176 362 A HN 0.240 nan 8.150 nan 0.000 0.444 363 P HA 0.125 nan 4.420 nan 0.000 0.268 363 P C -0.000 177.331 177.300 0.051 0.000 1.208 363 P CA 0.112 63.240 63.100 0.046 0.000 0.777 363 P CB 0.523 32.253 31.700 0.049 0.000 0.875 364 E N 1.156 121.377 120.200 0.036 0.000 2.404 364 E HA 0.246 4.608 4.350 0.020 0.000 0.261 364 E C -0.197 176.421 176.600 0.030 0.000 1.074 364 E CA 0.219 56.637 56.400 0.029 0.000 0.917 364 E CB 0.327 30.031 29.700 0.007 0.000 0.965 364 E HN 0.380 nan 8.360 nan 0.000 0.433 365 M N 1.379 120.995 119.600 0.027 0.000 2.386 365 M HA 0.195 4.688 4.480 0.020 0.000 0.293 365 M C -0.341 175.960 176.300 0.000 0.000 1.120 365 M CA -0.658 54.657 55.300 0.025 0.000 0.909 365 M CB 2.236 34.862 32.600 0.044 0.000 1.661 365 M HN 0.550 nan 8.290 nan 0.000 0.452 366 S N 0.756 116.455 115.700 -0.002 0.000 2.661 366 S HA 0.363 4.846 4.470 0.020 0.000 0.265 366 S C 0.964 175.553 174.600 -0.019 0.000 1.225 366 S CA -0.595 57.595 58.200 -0.017 0.000 0.986 366 S CB 1.163 64.359 63.200 -0.008 0.000 1.008 366 S HN 0.677 nan 8.310 nan 0.000 0.565 367 S N 1.264 116.947 115.700 -0.028 0.000 2.380 367 S HA -0.157 4.326 4.470 0.020 0.000 0.229 367 S C 2.166 176.768 174.600 0.003 0.000 1.043 367 S CA 1.861 60.048 58.200 -0.023 0.000 1.038 367 S CB -0.799 62.389 63.200 -0.020 0.000 0.872 367 S HN 0.931 nan 8.310 nan 0.000 0.456 368 S N 0.791 116.498 115.700 0.012 0.000 2.478 368 S HA 0.126 4.608 4.470 0.020 0.000 0.222 368 S C 1.417 176.040 174.600 0.038 0.000 1.008 368 S CA 0.252 58.468 58.200 0.028 0.000 0.928 368 S CB -0.229 62.987 63.200 0.027 0.000 0.781 368 S HN 0.508 nan 8.310 nan 0.000 0.518 369 E N 1.342 121.561 120.200 0.033 0.000 2.150 369 E HA 0.056 4.418 4.350 0.020 0.000 0.193 369 E C 1.835 178.469 176.600 0.056 0.000 0.985 369 E CA 0.925 57.353 56.400 0.046 0.000 0.814 369 E CB -0.302 29.423 29.700 0.042 0.000 0.752 369 E HN 0.483 nan 8.360 nan 0.000 0.466 370 L N 0.529 121.770 121.223 0.031 0.000 2.027 370 L HA -0.145 4.207 4.340 0.020 0.000 0.206 370 L C 2.601 179.514 176.870 0.072 0.000 1.074 370 L CA 0.921 55.766 54.840 0.009 0.000 0.745 370 L CB -0.483 41.528 42.059 -0.081 0.000 0.898 370 L HN 0.154 nan 8.230 nan 0.000 0.433 371 A N -0.645 122.216 122.820 0.069 0.000 1.927 371 A HA -0.308 4.024 4.320 0.020 0.000 0.220 371 A C 2.371 180.030 177.584 0.124 0.000 1.185 371 A CA 2.271 54.369 52.037 0.101 0.000 0.639 371 A CB -1.380 17.667 19.000 0.079 0.000 0.820 371 A HN 0.587 nan 8.150 nan 0.000 0.451 372 c N -0.511 118.154 118.600 0.109 0.000 2.422 372 c HA -0.078 4.504 4.570 0.020 0.000 0.279 372 c C 3.197 177.383 174.090 0.160 0.000 1.305 372 c CA 1.521 57.920 56.329 0.117 0.000 1.757 372 c CB -1.581 40.985 42.510 0.093 0.000 1.962 372 c HN 0.831 nan 8.230 nan 0.000 0.499 373 T N -0.522 114.149 114.554 0.195 0.000 2.881 373 T HA -0.160 4.202 4.350 0.020 0.000 0.270 373 T C 1.699 176.642 174.700 0.405 0.000 1.068 373 T CA 1.057 63.327 62.100 0.283 0.000 1.131 373 T CB -0.334 68.744 68.868 0.349 0.000 0.871 373 T HN 0.389 nan 8.240 nan 0.000 0.479 374 R N 0.856 121.559 120.500 0.338 0.000 2.285 374 R HA 0.200 4.552 4.340 0.020 0.000 0.213 374 R C 2.330 178.813 176.300 0.305 0.000 1.068 374 R CA 0.260 56.568 56.100 0.347 0.000 1.004 374 R CB -1.353 29.086 30.300 0.232 0.000 0.873 374 R HN 0.412 nan 8.270 nan 0.000 0.467 375 V N 1.822 121.866 119.914 0.216 0.000 2.307 375 V HA -0.230 3.902 4.120 0.020 0.000 0.245 375 V C 1.864 178.023 176.094 0.108 0.000 1.045 375 V CA 1.666 64.050 62.300 0.141 0.000 1.024 375 V CB -0.393 31.486 31.823 0.094 0.000 0.651 375 V HN 0.284 nan 8.190 nan 0.000 0.449 376 N N -0.864 117.882 118.700 0.076 0.000 2.120 376 N HA -0.201 4.551 4.740 0.020 0.000 0.188 376 N C 1.536 177.006 175.510 -0.067 0.000 1.024 376 N CA 1.632 54.601 53.050 -0.136 0.000 0.852 376 N CB -0.433 37.814 38.487 -0.400 0.000 1.003 376 N HN 0.587 nan 8.380 nan 0.000 0.424 377 W N 2.128 123.457 121.300 0.048 0.000 2.338 377 W HA -0.063 4.609 4.660 0.019 0.000 0.304 377 W C 2.130 178.714 176.519 0.109 0.000 1.212 377 W CA 0.712 58.146 57.345 0.148 0.000 1.264 377 W CB -0.618 28.958 29.460 0.193 0.000 1.142 377 W HN 0.113 nan 8.180 nan 0.000 0.512 378 N N -0.014 118.880 118.700 0.324 0.000 2.166 378 N HA -0.128 4.624 4.740 0.020 0.000 0.186 378 N C 1.648 177.238 175.510 0.133 0.000 1.019 378 N CA 1.358 54.538 53.050 0.217 0.000 0.856 378 N CB -0.688 37.902 38.487 0.172 0.000 0.993 378 N HN 0.241 nan 8.380 nan 0.000 0.426 379 R N 0.320 120.859 120.500 0.065 0.000 2.091 379 R HA -0.029 4.323 4.340 0.020 0.000 0.238 379 R C 2.114 178.431 176.300 0.028 0.000 1.136 379 R CA 0.941 57.047 56.100 0.010 0.000 0.959 379 R CB -0.274 29.980 30.300 -0.077 0.000 0.856 379 R HN 0.038 nan 8.270 nan 0.000 0.437 380 V N 0.777 120.705 119.914 0.024 0.000 2.488 380 V HA -0.167 3.966 4.120 0.020 0.000 0.246 380 V C 2.148 178.341 176.094 0.165 0.000 1.046 380 V CA 1.417 63.766 62.300 0.082 0.000 1.053 380 V CB -0.267 31.596 31.823 0.068 0.000 0.679 380 V HN 0.277 nan 8.190 nan 0.000 0.458 381 I N -0.386 120.306 120.570 0.203 0.000 2.226 381 I HA -0.250 3.932 4.170 0.020 0.000 0.245 381 I C 2.107 178.333 176.117 0.182 0.000 1.100 381 I CA 1.771 63.207 61.300 0.227 0.000 1.374 381 I CB -0.112 38.057 38.000 0.282 0.000 1.057 381 I HN 0.257 nan 8.210 nan 0.000 0.413 382 L N -0.269 121.044 121.223 0.149 0.000 2.416 382 L HA 0.022 4.374 4.340 0.020 0.000 0.216 382 L C 1.021 177.968 176.870 0.129 0.000 1.098 382 L CA 0.498 55.408 54.840 0.117 0.000 0.840 382 L CB -0.006 42.096 42.059 0.072 0.000 0.981 382 L HN 0.341 nan 8.230 nan 0.000 0.462 383 E N -1.113 119.169 120.200 0.135 0.000 3.625 383 E HA 0.112 4.474 4.350 0.020 0.000 0.166 383 E C 1.028 177.708 176.600 0.133 0.000 0.978 383 E CA 0.248 56.753 56.400 0.175 0.000 1.429 383 E CB -0.128 29.660 29.700 0.147 0.000 1.100 383 E HN 0.090 nan 8.360 nan 0.000 0.428 384 G N 1.630 110.525 108.800 0.158 0.000 2.485 384 G HA2 -0.271 3.701 3.960 0.020 0.000 0.221 384 G HA3 -0.271 3.701 3.960 0.020 0.000 0.221 384 G C 1.540 176.591 174.900 0.253 0.000 1.115 384 G CA 0.398 45.621 45.100 0.205 0.000 0.751 384 G HN 0.183 nan 8.290 nan 0.000 0.567 385 R N -0.237 120.378 120.500 0.191 0.000 2.334 385 R HA 0.168 4.520 4.340 0.020 0.000 0.216 385 R C 0.698 176.952 176.300 -0.076 0.000 0.905 385 R CA -0.307 55.886 56.100 0.154 0.000 1.064 385 R CB 0.214 30.619 30.300 0.174 0.000 1.046 385 R HN 0.153 nan 8.270 nan 0.000 0.508 386 K N 2.757 122.968 120.400 -0.314 0.000 2.436 386 K HA 0.057 4.390 4.320 0.020 0.000 0.282 386 K C -2.270 174.076 176.600 -0.423 0.000 1.044 386 K CA -1.564 54.215 56.287 -0.846 0.000 1.028 386 K CB 0.505 32.649 32.500 -0.594 0.000 0.919 386 K HN -0.204 nan 8.250 nan 0.000 0.474 387 P HA -0.019 nan 4.420 nan 0.000 0.264 387 P C 0.298 177.510 177.300 -0.146 0.000 1.193 387 P CA 0.705 63.701 63.100 -0.173 0.000 0.763 387 P CB 0.694 32.324 31.700 -0.116 0.000 0.810 388 G N 1.776 110.521 108.800 -0.093 0.000 2.175 388 G HA2 -0.264 3.709 3.960 0.020 0.000 0.244 388 G HA3 -0.264 3.709 3.960 0.020 0.000 0.244 388 G C -0.032 174.818 174.900 -0.084 0.000 0.982 388 G CA -0.247 44.807 45.100 -0.077 0.000 0.641 388 G HN 0.604 nan 8.290 nan 0.000 0.527 389 L N 2.794 123.956 121.223 -0.101 0.000 2.578 389 L HA 0.529 4.882 4.340 0.020 0.000 0.279 389 L C 1.044 177.858 176.870 -0.094 0.000 1.227 389 L CA 1.350 56.130 54.840 -0.100 0.000 0.900 389 L CB 0.475 42.472 42.059 -0.104 0.000 1.144 389 L HN 0.590 nan 8.230 nan 0.000 0.496 390 T N 3.761 118.260 114.554 -0.092 0.000 2.908 390 T HA 0.718 5.080 4.350 0.020 0.000 0.290 390 T C -0.233 174.407 174.700 -0.099 0.000 1.034 390 T CA -0.997 61.054 62.100 -0.082 0.000 1.010 390 T CB 1.249 70.071 68.868 -0.077 0.000 1.068 390 T HN 0.515 nan 8.240 nan 0.000 0.481 391 L N 0.685 121.868 121.223 -0.067 0.000 2.286 391 L HA 0.891 5.243 4.340 0.020 0.000 0.265 391 L C 0.690 177.621 176.870 0.101 0.000 1.012 391 L CA -1.175 53.615 54.840 -0.083 0.000 0.818 391 L CB 1.995 43.911 42.059 -0.238 0.000 1.337 391 L HN 1.011 nan 8.230 nan 0.000 0.438 392 G N 0.006 108.868 108.800 0.103 0.000 2.730 392 G HA2 0.687 4.659 3.960 0.020 0.000 0.289 392 G HA3 0.687 4.659 3.960 0.020 0.000 0.289 392 G C -1.290 173.747 174.900 0.227 0.000 1.341 392 G CA -0.704 44.520 45.100 0.206 0.000 0.932 392 G HN 0.369 nan 8.290 nan 0.000 0.481 393 I N 1.747 122.474 120.570 0.261 0.000 2.352 393 I HA 0.402 4.585 4.170 0.020 0.000 0.290 393 I C 1.452 177.648 176.117 0.132 0.000 1.036 393 I CA 0.892 62.306 61.300 0.189 0.000 1.336 393 I CB 0.826 38.948 38.000 0.204 0.000 1.407 393 I HN 0.986 nan 8.210 nan 0.000 0.497 394 G N 4.881 113.748 108.800 0.111 0.000 2.685 394 G HA2 -0.366 3.607 3.960 0.020 0.000 0.329 394 G HA3 -0.366 3.607 3.960 0.020 0.000 0.329 394 G C 0.886 175.841 174.900 0.091 0.000 1.271 394 G CA 0.647 45.807 45.100 0.101 0.000 1.003 394 G HN 0.636 nan 8.290 nan 0.000 0.549 395 c N 2.163 120.810 118.600 0.078 0.000 2.696 395 c HA 0.347 4.930 4.570 0.020 0.000 0.264 395 c C 1.294 175.416 174.090 0.053 0.000 1.288 395 c CA 0.214 56.581 56.329 0.063 0.000 1.717 395 c CB -1.351 41.193 42.510 0.057 0.000 1.893 395 c HN 0.556 nan 8.230 nan 0.000 0.577 396 E N 1.076 121.314 120.200 0.062 0.000 2.409 396 E HA 0.087 4.449 4.350 0.020 0.000 0.257 396 E C 0.220 176.840 176.600 0.034 0.000 1.150 396 E CA 0.212 56.642 56.400 0.051 0.000 0.942 396 E CB 0.349 30.091 29.700 0.070 0.000 0.979 396 E HN 0.248 nan 8.360 nan 0.000 0.447 397 T N 1.521 116.079 114.554 0.007 0.000 2.933 397 T HA 0.123 4.485 4.350 0.020 0.000 0.306 397 T C 0.125 174.800 174.700 -0.042 0.000 1.045 397 T CA -0.225 61.863 62.100 -0.020 0.000 1.143 397 T CB 0.474 69.319 68.868 -0.037 0.000 1.003 397 T HN 0.531 nan 8.240 nan 0.000 0.540 398 A N 3.058 125.851 122.820 -0.045 0.000 2.520 398 A HA 0.329 4.661 4.320 0.020 0.000 0.245 398 A C 1.014 178.510 177.584 -0.146 0.000 1.072 398 A CA -0.201 51.798 52.037 -0.063 0.000 0.761 398 A CB -0.019 18.948 19.000 -0.055 0.000 1.004 398 A HN 1.036 nan 8.150 nan 0.000 0.499 399 Q N 1.119 120.766 119.800 -0.255 0.000 1.818 399 Q HA 0.216 4.569 4.340 0.020 0.000 0.183 399 Q C -1.231 174.445 176.000 -0.539 0.000 0.734 399 Q CA -0.294 55.256 55.803 -0.422 0.000 0.833 399 Q CB 0.068 28.470 28.738 -0.559 0.000 1.217 399 Q HN 0.479 nan 8.270 nan 0.000 0.401 400 F N 3.370 123.298 119.950 -0.035 0.000 2.361 400 F HA 0.551 5.090 4.527 0.020 0.000 0.364 400 F C -2.266 173.493 175.800 -0.069 0.000 1.120 400 F CA -2.739 55.238 58.000 -0.037 0.000 1.102 400 F CB 0.935 39.927 39.000 -0.014 0.000 1.183 400 F HN -0.134 nan 8.300 nan 0.000 0.476 401 P HA -0.017 nan 4.420 nan 0.000 0.265 401 P C 1.093 178.386 177.300 -0.012 0.000 1.193 401 P CA 0.077 63.180 63.100 0.006 0.000 0.765 401 P CB 0.849 32.548 31.700 -0.001 0.000 0.823 402 L N 6.734 127.918 121.223 -0.065 0.000 2.012 402 L HA -0.131 4.221 4.340 0.020 0.000 0.210 402 L C -0.821 175.985 176.870 -0.106 0.000 1.073 402 L CA 2.361 57.132 54.840 -0.115 0.000 0.748 402 L CB -1.464 40.491 42.059 -0.173 0.000 0.891 402 L HN 0.393 nan 8.230 nan 0.000 0.431 403 P HA -0.229 nan 4.420 nan 0.000 0.216 403 P C 1.263 178.462 177.300 -0.168 0.000 1.153 403 P CA 1.336 64.420 63.100 -0.025 0.000 0.858 403 P CB -0.020 31.705 31.700 0.041 0.000 0.789 404 Q N -0.213 119.528 119.800 -0.097 0.000 2.119 404 Q HA -0.094 4.258 4.340 0.020 0.000 0.201 404 Q C 1.944 177.856 176.000 -0.146 0.000 0.972 404 Q CA 1.417 57.166 55.803 -0.089 0.000 0.847 404 Q CB -1.292 27.439 28.738 -0.012 0.000 0.903 404 Q HN 0.006 nan 8.270 nan 0.000 0.433 405 V N -0.125 119.707 119.914 -0.137 0.000 2.343 405 V HA -0.204 3.928 4.120 0.020 0.000 0.247 405 V C 2.173 178.069 176.094 -0.330 0.000 1.051 405 V CA 1.863 64.081 62.300 -0.136 0.000 1.036 405 V CB -1.365 30.476 31.823 0.031 0.000 0.654 405 V HN 0.557 nan 8.190 nan 0.000 0.451 406 G N -0.029 108.331 108.800 -0.734 0.000 2.440 406 G HA2 -0.254 3.718 3.960 0.020 0.000 0.218 406 G HA3 -0.254 3.718 3.960 0.020 0.000 0.218 406 G C 1.654 176.115 174.900 -0.733 0.000 1.154 406 G CA 0.918 45.085 45.100 -1.554 0.000 0.767 406 G HN 0.499 nan 8.290 nan 0.000 0.552 407 K N 0.183 120.295 120.400 -0.481 0.000 2.097 407 K HA -0.030 4.302 4.320 0.020 0.000 0.205 407 K C 2.141 178.689 176.600 -0.087 0.000 1.050 407 K CA 1.185 57.372 56.287 -0.166 0.000 0.938 407 K CB -0.159 32.277 32.500 -0.108 0.000 0.718 407 K HN 0.169 nan 8.250 nan 0.000 0.442 408 D N 1.090 121.407 120.400 -0.138 0.000 2.106 408 D HA -0.187 4.466 4.640 0.020 0.000 0.191 408 D C 1.707 177.906 176.300 -0.169 0.000 0.997 408 D CA 0.915 54.841 54.000 -0.123 0.000 0.834 408 D CB -0.085 40.632 40.800 -0.139 0.000 0.956 408 D HN -0.019 nan 8.370 nan 0.000 0.448 409 L N -0.606 120.451 121.223 -0.276 0.000 2.083 409 L HA -0.077 4.275 4.340 0.020 0.000 0.209 409 L C 1.710 178.344 176.870 -0.394 0.000 1.083 409 L CA 1.536 56.084 54.840 -0.486 0.000 0.752 409 L CB -0.522 41.169 42.059 -0.613 0.000 0.899 409 L HN 0.018 nan 8.230 nan 0.000 0.433 410 F N -0.334 119.477 119.950 -0.233 0.000 2.407 410 F HA -0.062 4.477 4.527 0.021 0.000 0.299 410 F C 2.543 178.302 175.800 -0.068 0.000 1.097 410 F CA 0.913 58.853 58.000 -0.101 0.000 1.422 410 F CB -0.329 38.664 39.000 -0.011 0.000 1.067 410 F HN 0.011 nan 8.300 nan 0.000 0.539 411 R N 0.288 120.821 120.500 0.055 0.000 2.091 411 R HA -0.181 4.171 4.340 0.020 0.000 0.238 411 R C 1.734 178.044 176.300 0.016 0.000 1.136 411 R CA 1.908 58.029 56.100 0.035 0.000 0.959 411 R CB -0.409 29.900 30.300 0.016 0.000 0.856 411 R HN 0.203 nan 8.270 nan 0.000 0.437 412 D N 0.305 120.687 120.400 -0.029 0.000 2.103 412 D HA -0.110 4.543 4.640 0.020 0.000 0.199 412 D C 1.969 178.259 176.300 -0.017 0.000 0.978 412 D CA 0.939 54.954 54.000 0.025 0.000 0.829 412 D CB -0.256 40.617 40.800 0.122 0.000 0.981 412 D HN 0.152 nan 8.370 nan 0.000 0.464 413 L N 0.607 121.714 121.223 -0.193 0.000 2.079 413 L HA -0.193 4.160 4.340 0.020 0.000 0.210 413 L C 2.434 179.279 176.870 -0.042 0.000 1.081 413 L CA 1.158 55.879 54.840 -0.199 0.000 0.752 413 L CB -0.457 41.316 42.059 -0.476 0.000 0.896 413 L HN 0.050 nan 8.230 nan 0.000 0.433 414 K N 0.487 120.902 120.400 0.025 0.000 2.103 414 K HA -0.193 4.140 4.320 0.020 0.000 0.207 414 K C 2.274 178.907 176.600 0.054 0.000 1.048 414 K CA 1.349 57.684 56.287 0.080 0.000 0.930 414 K CB 0.047 32.611 32.500 0.107 0.000 0.716 414 K HN 0.247 nan 8.250 nan 0.000 0.444 415 R N -0.154 120.372 120.500 0.044 0.000 2.092 415 R HA -0.072 4.280 4.340 0.020 0.000 0.231 415 R C 2.178 178.493 176.300 0.025 0.000 1.119 415 R CA 1.195 57.319 56.100 0.040 0.000 0.970 415 R CB -0.116 30.214 30.300 0.051 0.000 0.864 415 R HN 0.049 nan 8.270 nan 0.000 0.440 416 V N 0.785 120.711 119.914 0.020 0.000 2.548 416 V HA -0.169 3.963 4.120 0.020 0.000 0.249 416 V C 2.363 178.409 176.094 -0.080 0.000 1.055 416 V CA 1.786 64.075 62.300 -0.017 0.000 1.065 416 V CB -0.573 31.242 31.823 -0.012 0.000 0.681 416 V HN 0.367 nan 8.190 nan 0.000 0.462 417 A N -0.535 122.261 122.820 -0.038 0.000 1.873 417 A HA -0.268 4.064 4.320 0.020 0.000 0.215 417 A C 2.202 179.793 177.584 0.012 0.000 1.186 417 A CA 1.819 53.849 52.037 -0.012 0.000 0.616 417 A CB -0.497 18.581 19.000 0.130 0.000 0.823 417 A HN 0.558 nan 8.150 nan 0.000 0.442 418 Q N -0.800 119.018 119.800 0.029 0.000 2.077 418 Q HA -0.167 4.185 4.340 0.020 0.000 0.206 418 Q C 2.236 178.236 176.000 -0.000 0.000 0.989 418 Q CA 2.315 58.135 55.803 0.028 0.000 0.853 418 Q CB -0.431 28.323 28.738 0.026 0.000 0.907 418 Q HN 0.700 nan 8.270 nan 0.000 0.418 419 T N 1.004 115.541 114.554 -0.027 0.000 2.674 419 T HA -0.118 4.245 4.350 0.020 0.000 0.265 419 T C 1.839 176.498 174.700 -0.067 0.000 1.039 419 T CA 1.013 63.085 62.100 -0.047 0.000 1.150 419 T CB -0.261 68.576 68.868 -0.052 0.000 0.864 419 T HN 0.164 nan 8.240 nan 0.000 0.427 420 L N 0.886 122.024 121.223 -0.141 0.000 2.046 420 L HA -0.126 4.226 4.340 0.020 0.000 0.208 420 L C 2.507 179.368 176.870 -0.015 0.000 1.077 420 L CA 1.176 55.900 54.840 -0.194 0.000 0.747 420 L CB -0.552 41.119 42.059 -0.648 0.000 0.896 420 L HN 0.151 nan 8.230 nan 0.000 0.432 421 D N -0.540 119.894 120.400 0.057 0.000 2.178 421 D HA -0.152 4.501 4.640 0.020 0.000 0.201 421 D C 2.389 178.735 176.300 0.077 0.000 0.980 421 D CA 1.638 55.725 54.000 0.144 0.000 0.842 421 D CB -0.038 40.853 40.800 0.152 0.000 0.948 421 D HN 0.356 nan 8.370 nan 0.000 0.472 422 S N 0.256 115.977 115.700 0.035 0.000 2.453 422 S HA -0.080 4.402 4.470 0.020 0.000 0.231 422 S C 2.135 176.743 174.600 0.013 0.000 1.005 422 S CA 0.423 58.634 58.200 0.019 0.000 0.949 422 S CB -0.497 62.703 63.200 -0.001 0.000 0.774 422 S HN 0.529 nan 8.310 nan 0.000 0.510 423 I N -1.089 119.489 120.570 0.013 0.000 2.867 423 I HA 0.158 4.340 4.170 0.020 0.000 0.265 423 I C 1.524 177.661 176.117 0.033 0.000 1.162 423 I CA 0.749 62.056 61.300 0.011 0.000 1.471 423 I CB -0.400 37.598 38.000 -0.003 0.000 1.123 423 I HN 0.094 nan 8.210 nan 0.000 0.440 424 N N 1.971 120.709 118.700 0.065 0.000 2.463 424 N HA 0.109 4.861 4.740 0.020 0.000 0.181 424 N C 0.892 176.441 175.510 0.066 0.000 1.078 424 N CA 1.021 54.120 53.050 0.083 0.000 0.902 424 N CB 0.299 38.874 38.487 0.148 0.000 0.970 424 N HN 0.613 nan 8.380 nan 0.000 0.451 425 G N 0.159 108.994 108.800 0.058 0.000 2.801 425 G HA2 0.137 4.109 3.960 0.020 0.000 0.686 425 G HA3 0.137 4.109 3.960 0.020 0.000 0.686 425 G C 0.232 175.169 174.900 0.060 0.000 1.507 425 G CA -0.070 45.059 45.100 0.048 0.000 0.980 425 G HN 0.667 nan 8.290 nan 0.000 0.589 426 G N 0.074 108.905 108.800 0.052 0.000 2.582 426 G HA2 0.242 4.214 3.960 0.020 0.000 0.222 426 G HA3 0.242 4.214 3.960 0.020 0.000 0.222 426 G C 0.076 175.016 174.900 0.068 0.000 1.311 426 G CA 0.638 45.769 45.100 0.052 0.000 0.915 426 G HN 1.545 nan 8.290 nan 0.000 0.528 427 E N -0.306 119.932 120.200 0.063 0.000 2.876 427 E HA 0.409 4.771 4.350 0.020 0.000 0.208 427 E C 1.763 178.411 176.600 0.082 0.000 0.981 427 E CA 0.405 56.851 56.400 0.077 0.000 1.174 427 E CB 0.919 30.654 29.700 0.057 0.000 1.047 427 E HN 0.795 nan 8.360 nan 0.000 0.477 428 A N 0.340 123.194 122.820 0.056 0.000 1.898 428 A HA -0.160 4.173 4.320 0.020 0.000 0.216 428 A C 1.619 179.188 177.584 -0.025 0.000 1.181 428 A CA 1.144 53.164 52.037 -0.028 0.000 0.620 428 A CB -0.563 18.363 19.000 -0.125 0.000 0.819 428 A HN 0.230 nan 8.150 nan 0.000 0.442 429 Y N 0.161 120.503 120.300 0.070 0.000 2.293 429 Y HA -0.195 4.367 4.550 0.021 0.000 0.291 429 Y C 2.710 178.668 175.900 0.097 0.000 1.137 429 Y CA 1.767 59.917 58.100 0.085 0.000 1.202 429 Y CB -0.318 38.185 38.460 0.072 0.000 0.990 429 Y HN 0.416 nan 8.280 nan 0.000 0.537 430 Q N -0.394 119.544 119.800 0.230 0.000 2.123 430 Q HA -0.157 4.195 4.340 0.020 0.000 0.199 430 Q C 2.441 178.528 176.000 0.144 0.000 0.966 430 Q CA 1.486 57.392 55.803 0.172 0.000 0.845 430 Q CB -0.082 28.732 28.738 0.127 0.000 0.907 430 Q HN 0.174 nan 8.270 nan 0.000 0.439 431 K N -0.074 120.392 120.400 0.111 0.000 2.063 431 K HA -0.109 4.223 4.320 0.020 0.000 0.208 431 K C 2.161 178.823 176.600 0.104 0.000 1.048 431 K CA 1.168 57.505 56.287 0.084 0.000 0.928 431 K CB -0.830 31.701 32.500 0.053 0.000 0.713 431 K HN 0.150 nan 8.250 nan 0.000 0.442 432 V N 0.270 120.264 119.914 0.132 0.000 2.332 432 V HA -0.318 3.815 4.120 0.020 0.000 0.248 432 V C 2.474 178.722 176.094 0.256 0.000 1.055 432 V CA 2.042 64.449 62.300 0.178 0.000 1.038 432 V CB -0.704 31.238 31.823 0.198 0.000 0.651 432 V HN 0.537 nan 8.190 nan 0.000 0.450 433 C N 0.094 119.581 119.300 0.312 0.000 2.429 433 C HA -0.161 4.312 4.460 0.020 0.000 0.277 433 C C 2.511 177.627 174.990 0.209 0.000 1.262 433 C CA 0.943 60.219 59.018 0.429 0.000 1.733 433 C CB -1.088 26.890 27.740 0.396 0.000 2.010 433 C HN 0.613 nan 8.230 nan 0.000 0.483 434 D N 0.518 120.997 120.400 0.130 0.000 2.117 434 D HA -0.106 4.547 4.640 0.020 0.000 0.198 434 D C 2.047 178.344 176.300 -0.005 0.000 0.982 434 D CA 1.118 55.147 54.000 0.048 0.000 0.828 434 D CB -0.525 40.304 40.800 0.049 0.000 0.967 434 D HN 0.605 nan 8.370 nan 0.000 0.464 435 E N 0.246 120.456 120.200 0.017 0.000 2.051 435 E HA -0.107 4.255 4.350 0.020 0.000 0.192 435 E C 2.329 178.874 176.600 -0.091 0.000 0.991 435 E CA 0.638 57.029 56.400 -0.016 0.000 0.799 435 E CB -0.048 29.666 29.700 0.022 0.000 0.748 435 E HN 0.233 nan 8.360 nan 0.000 0.449 436 L N 0.148 121.307 121.223 -0.106 0.000 2.131 436 L HA -0.085 4.267 4.340 0.020 0.000 0.206 436 L C 2.493 179.021 176.870 -0.570 0.000 1.087 436 L CA 0.242 54.903 54.840 -0.297 0.000 0.767 436 L CB -0.238 41.723 42.059 -0.163 0.000 0.917 436 L HN 0.077 nan 8.230 nan 0.000 0.441 437 V N 0.378 119.902 119.914 -0.650 0.000 2.594 437 V HA -0.268 3.864 4.120 0.020 0.000 0.253 437 V C 2.619 178.570 176.094 -0.239 0.000 1.069 437 V CA 1.705 63.635 62.300 -0.615 0.000 1.082 437 V CB -0.160 31.403 31.823 -0.434 0.000 0.680 437 V HN 0.443 nan 8.190 nan 0.000 0.469 438 A N -1.350 121.348 122.820 -0.203 0.000 2.024 438 A HA -0.262 4.070 4.320 0.020 0.000 0.220 438 A C 2.230 179.723 177.584 -0.152 0.000 1.164 438 A CA 2.018 53.979 52.037 -0.126 0.000 0.643 438 A CB -1.187 17.753 19.000 -0.099 0.000 0.806 438 A HN 0.670 nan 8.150 nan 0.000 0.451 439 C N -1.650 117.478 119.300 -0.287 0.000 2.422 439 C HA -0.023 4.450 4.460 0.020 0.000 0.286 439 C C 2.126 176.958 174.990 -0.262 0.000 1.412 439 C CA 0.471 59.287 59.018 -0.336 0.000 1.786 439 C CB -1.865 25.552 27.740 -0.539 0.000 1.835 439 C HN 0.643 nan 8.230 nan 0.000 0.533 440 F N 0.663 120.593 119.950 -0.033 0.000 2.416 440 F HA -0.010 4.530 4.527 0.022 0.000 0.296 440 F C 2.146 177.932 175.800 -0.024 0.000 1.099 440 F CA 1.154 59.136 58.000 -0.029 0.000 1.427 440 F CB -0.421 38.500 39.000 -0.132 0.000 1.079 440 F HN 0.222 nan 8.300 nan 0.000 0.536 441 D N -0.887 119.570 120.400 0.096 0.000 2.271 441 D HA -0.034 4.618 4.640 0.020 0.000 0.206 441 D C 0.308 176.624 176.300 0.026 0.000 0.967 441 D CA 0.791 54.822 54.000 0.052 0.000 0.867 441 D CB -0.055 40.760 40.800 0.025 0.000 0.960 441 D HN 0.074 nan 8.370 nan 0.000 0.509 442 N N 0.165 118.865 118.700 -0.000 0.000 2.664 442 N HA 0.170 4.922 4.740 0.020 0.000 0.257 442 N C -2.281 173.207 175.510 -0.037 0.000 1.108 442 N CA -1.817 51.225 53.050 -0.014 0.000 0.822 442 N CB 1.946 40.416 38.487 -0.029 0.000 1.199 442 N HN -0.278 nan 8.380 nan 0.000 0.529 443 P HA -0.027 nan 4.420 nan 0.000 0.222 443 P C 0.331 177.581 177.300 -0.084 0.000 1.147 443 P CA 0.864 63.937 63.100 -0.045 0.000 0.790 443 P CB 0.390 32.115 31.700 0.042 0.000 0.780 444 D N -0.786 119.590 120.400 -0.039 0.000 2.384 444 D HA -0.061 4.591 4.640 0.020 0.000 0.222 444 D C 1.570 177.831 176.300 -0.065 0.000 0.976 444 D CA 0.768 54.746 54.000 -0.037 0.000 0.915 444 D CB -0.099 40.693 40.800 -0.014 0.000 0.896 444 D HN 0.295 nan 8.370 nan 0.000 0.523 445 L N 0.615 121.779 121.223 -0.097 0.000 2.509 445 L HA 0.015 4.368 4.340 0.020 0.000 0.222 445 L C 1.316 178.120 176.870 -0.110 0.000 1.123 445 L CA 0.154 54.930 54.840 -0.106 0.000 0.856 445 L CB -0.087 41.898 42.059 -0.123 0.000 0.985 445 L HN -0.013 nan 8.230 nan 0.000 0.456 446 T N -3.801 110.652 114.554 -0.168 0.000 2.868 446 T HA 0.074 4.436 4.350 0.020 0.000 0.292 446 T C 1.102 175.864 174.700 0.102 0.000 1.028 446 T CA -0.514 61.465 62.100 -0.200 0.000 1.059 446 T CB 0.719 69.296 68.868 -0.485 0.000 0.991 446 T HN -0.123 nan 8.240 nan 0.000 0.531 447 F N 1.324 121.249 119.950 -0.042 0.000 2.154 447 F HA -0.101 4.439 4.527 0.021 0.000 0.301 447 F C 2.999 178.894 175.800 0.159 0.000 1.087 447 F CA 1.400 59.519 58.000 0.198 0.000 1.274 447 F CB -1.418 37.745 39.000 0.272 0.000 1.009 447 F HN 0.798 nan 8.300 nan 0.000 0.485 448 S N -0.267 115.567 115.700 0.224 0.000 2.414 448 S HA 0.029 4.511 4.470 0.020 0.000 0.227 448 S C 2.244 176.904 174.600 0.101 0.000 1.022 448 S CA 0.588 58.875 58.200 0.145 0.000 0.958 448 S CB -0.811 62.443 63.200 0.091 0.000 0.797 448 S HN 0.211 nan 8.310 nan 0.000 0.493 449 A N 2.541 125.393 122.820 0.054 0.000 1.902 449 A HA -0.011 4.321 4.320 0.020 0.000 0.217 449 A C 2.388 180.005 177.584 0.055 0.000 1.181 449 A CA 1.308 53.368 52.037 0.039 0.000 0.623 449 A CB -0.582 18.420 19.000 0.005 0.000 0.818 449 A HN 0.561 nan 8.150 nan 0.000 0.443 450 R N -1.243 119.307 120.500 0.084 0.000 2.073 450 R HA -0.059 4.293 4.340 0.020 0.000 0.234 450 R C 1.950 178.379 176.300 0.214 0.000 1.134 450 R CA 1.538 57.686 56.100 0.079 0.000 0.952 450 R CB -0.419 29.828 30.300 -0.088 0.000 0.850 450 R HN 0.507 nan 8.270 nan 0.000 0.433 451 I N 0.495 121.248 120.570 0.305 0.000 2.617 451 I HA -0.119 4.064 4.170 0.020 0.000 0.256 451 I C 1.764 177.938 176.117 0.094 0.000 1.167 451 I CA 0.660 62.094 61.300 0.225 0.000 1.469 451 I CB 0.006 38.063 38.000 0.096 0.000 1.098 451 I HN 0.068 nan 8.210 nan 0.000 0.436 452 L N 0.534 121.790 121.223 0.055 0.000 2.046 452 L HA -0.150 4.202 4.340 0.020 0.000 0.208 452 L C 2.560 179.385 176.870 -0.074 0.000 1.077 452 L CA 1.725 56.542 54.840 -0.037 0.000 0.747 452 L CB -0.690 41.341 42.059 -0.048 0.000 0.896 452 L HN 0.145 nan 8.230 nan 0.000 0.432 453 R N -1.194 119.292 120.500 -0.024 0.000 2.091 453 R HA -0.163 4.190 4.340 0.020 0.000 0.238 453 R C 2.508 178.791 176.300 -0.029 0.000 1.136 453 R CA 1.495 57.574 56.100 -0.035 0.000 0.959 453 R CB -0.720 29.574 30.300 -0.011 0.000 0.856 453 R HN 0.446 nan 8.270 nan 0.000 0.437 454 S N 0.655 116.366 115.700 0.017 0.000 2.348 454 S HA -0.139 4.343 4.470 0.020 0.000 0.221 454 S C 1.963 176.551 174.600 -0.019 0.000 1.033 454 S CA 1.296 59.506 58.200 0.017 0.000 1.010 454 S CB -0.019 63.248 63.200 0.111 0.000 0.891 454 S HN 0.183 nan 8.310 nan 0.000 0.442 455 M N 0.410 119.998 119.600 -0.021 0.000 2.213 455 M HA -0.013 4.479 4.480 0.020 0.000 0.263 455 M C 1.890 178.136 176.300 -0.090 0.000 1.062 455 M CA 1.204 56.480 55.300 -0.040 0.000 1.105 455 M CB -0.393 32.187 32.600 -0.033 0.000 1.385 455 M HN 0.349 nan 8.290 nan 0.000 0.417 456 I N -0.030 120.450 120.570 -0.150 0.000 2.394 456 I HA -0.274 3.908 4.170 0.020 0.000 0.251 456 I C 1.631 177.708 176.117 -0.068 0.000 1.136 456 I CA 0.989 62.198 61.300 -0.151 0.000 1.425 456 I CB -0.382 37.499 38.000 -0.198 0.000 1.079 456 I HN 0.225 nan 8.210 nan 0.000 0.425 457 D N -0.091 120.276 120.400 -0.056 0.000 2.183 457 D HA -0.085 4.567 4.640 0.020 0.000 0.203 457 D C 1.832 178.111 176.300 -0.036 0.000 0.969 457 D CA 1.861 55.836 54.000 -0.042 0.000 0.842 457 D CB 0.050 40.822 40.800 -0.047 0.000 0.957 457 D HN 0.403 nan 8.370 nan 0.000 0.484 458 T N -3.866 110.667 114.554 -0.035 0.000 3.130 458 T HA 0.475 4.838 4.350 0.020 0.000 0.288 458 T C 0.813 175.514 174.700 0.002 0.000 0.936 458 T CA 0.164 62.248 62.100 -0.027 0.000 0.897 458 T CB 0.998 69.831 68.868 -0.057 0.000 1.178 458 T HN 0.254 nan 8.240 nan 0.000 0.543 459 G N 1.491 110.298 108.800 0.012 0.000 2.781 459 G HA2 -0.133 3.839 3.960 0.020 0.000 0.683 459 G HA3 -0.133 3.839 3.960 0.020 0.000 0.683 459 G C 0.434 175.376 174.900 0.069 0.000 1.390 459 G CA -0.394 44.735 45.100 0.049 0.000 0.850 459 G HN 0.319 nan 8.290 nan 0.000 0.557 460 I N 1.311 121.946 120.570 0.108 0.000 2.163 460 I HA -0.152 4.030 4.170 0.020 0.000 0.243 460 I C 3.050 179.330 176.117 0.271 0.000 1.085 460 I CA 2.238 63.640 61.300 0.170 0.000 1.347 460 I CB -0.691 37.418 38.000 0.182 0.000 1.044 460 I HN 0.769 nan 8.210 nan 0.000 0.408 461 G N 0.518 109.468 108.800 0.250 0.000 2.459 461 G HA2 -0.202 3.770 3.960 0.020 0.000 0.217 461 G HA3 -0.202 3.770 3.960 0.020 0.000 0.217 461 G C 1.716 176.762 174.900 0.243 0.000 1.183 461 G CA 0.900 46.189 45.100 0.315 0.000 0.776 461 G HN 0.506 nan 8.290 nan 0.000 0.552 462 G N -0.209 108.658 108.800 0.110 0.000 2.418 462 G HA2 -0.119 3.853 3.960 0.020 0.000 0.217 462 G HA3 -0.119 3.853 3.960 0.020 0.000 0.217 462 G C 1.839 176.719 174.900 -0.033 0.000 1.158 462 G CA 1.724 46.844 45.100 0.033 0.000 0.771 462 G HN 0.392 nan 8.290 nan 0.000 0.545 463 T N 0.719 115.253 114.554 -0.033 0.000 2.737 463 T HA -0.006 4.357 4.350 0.020 0.000 0.265 463 T C 2.502 177.110 174.700 -0.154 0.000 1.038 463 T CA 1.521 63.557 62.100 -0.105 0.000 1.144 463 T CB -0.524 68.335 68.868 -0.014 0.000 0.866 463 T HN 0.341 nan 8.240 nan 0.000 0.434 464 G N 1.643 110.304 108.800 -0.233 0.000 2.421 464 G HA2 -0.181 3.791 3.960 0.020 0.000 0.216 464 G HA3 -0.181 3.791 3.960 0.020 0.000 0.216 464 G C 1.592 176.175 174.900 -0.528 0.000 1.171 464 G CA 0.641 45.214 45.100 -0.878 0.000 0.775 464 G HN 0.434 nan 8.290 nan 0.000 0.543 465 K N 0.664 121.054 120.400 -0.017 0.000 2.074 465 K HA -0.068 4.264 4.320 0.020 0.000 0.209 465 K C 2.886 179.446 176.600 -0.066 0.000 1.048 465 K CA 1.245 57.586 56.287 0.091 0.000 0.926 465 K CB -0.236 32.346 32.500 0.137 0.000 0.713 465 K HN 0.293 nan 8.250 nan 0.000 0.444 466 A N 0.750 123.467 122.820 -0.170 0.000 1.897 466 A HA -0.072 4.260 4.320 0.020 0.000 0.215 466 A C 1.912 179.280 177.584 -0.361 0.000 1.181 466 A CA 0.952 52.828 52.037 -0.268 0.000 0.620 466 A CB -0.541 18.241 19.000 -0.362 0.000 0.821 466 A HN 0.143 nan 8.150 nan 0.000 0.443 467 F N 0.428 120.143 119.950 -0.392 0.000 2.171 467 F HA -0.073 4.468 4.527 0.023 0.000 0.300 467 F C 2.779 178.208 175.800 -0.618 0.000 1.090 467 F CA 0.737 58.328 58.000 -0.683 0.000 1.293 467 F CB -0.677 37.911 39.000 -0.688 0.000 1.013 467 F HN 0.257 nan 8.300 nan 0.000 0.486 468 A N -0.372 122.364 122.820 -0.139 0.000 1.933 468 A HA -0.228 4.105 4.320 0.020 0.000 0.218 468 A C 2.103 179.695 177.584 0.014 0.000 1.175 468 A CA 1.897 53.932 52.037 -0.004 0.000 0.628 468 A CB -0.742 18.297 19.000 0.065 0.000 0.814 468 A HN 0.350 nan 8.150 nan 0.000 0.444 469 E N 0.371 120.548 120.200 -0.038 0.000 2.028 469 E HA -0.040 4.322 4.350 0.020 0.000 0.191 469 E C 2.019 178.599 176.600 -0.033 0.000 0.988 469 E CA 1.737 58.123 56.400 -0.023 0.000 0.799 469 E CB -0.541 29.135 29.700 -0.041 0.000 0.755 469 E HN 0.420 nan 8.360 nan 0.000 0.447 470 A N -0.330 122.422 122.820 -0.113 0.000 1.908 470 A HA -0.173 4.159 4.320 0.020 0.000 0.218 470 A C 2.068 179.683 177.584 0.051 0.000 1.181 470 A CA 1.674 53.660 52.037 -0.086 0.000 0.627 470 A CB -0.993 17.896 19.000 -0.184 0.000 0.818 470 A HN 0.443 nan 8.150 nan 0.000 0.445 471 Y N -0.364 119.969 120.300 0.054 0.000 2.314 471 Y HA -0.070 4.495 4.550 0.024 0.000 0.293 471 Y C 2.421 178.333 175.900 0.021 0.000 1.129 471 Y CA 0.802 58.920 58.100 0.030 0.000 1.201 471 Y CB -0.750 37.721 38.460 0.018 0.000 0.999 471 Y HN 0.416 nan 8.280 nan 0.000 0.541 472 R N 0.631 121.236 120.500 0.174 0.000 2.091 472 R HA -0.177 4.176 4.340 0.020 0.000 0.238 472 R C 1.622 177.962 176.300 0.067 0.000 1.136 472 R CA 1.845 58.006 56.100 0.102 0.000 0.959 472 R CB -0.136 30.206 30.300 0.071 0.000 0.856 472 R HN 0.261 nan 8.270 nan 0.000 0.437 473 N N 0.611 119.347 118.700 0.061 0.000 2.270 473 N HA -0.094 4.658 4.740 0.020 0.000 0.181 473 N C 1.897 177.431 175.510 0.040 0.000 1.016 473 N CA 1.018 54.090 53.050 0.036 0.000 0.870 473 N CB -0.123 38.377 38.487 0.021 0.000 0.979 473 N HN 0.270 nan 8.380 nan 0.000 0.431 474 L N 0.634 121.900 121.223 0.071 0.000 1.994 474 L HA -0.094 4.258 4.340 0.020 0.000 0.208 474 L C 2.228 179.111 176.870 0.022 0.000 1.071 474 L CA 0.991 55.862 54.840 0.051 0.000 0.745 474 L CB -0.582 41.522 42.059 0.075 0.000 0.892 474 L HN 0.070 nan 8.230 nan 0.000 0.431 475 L N -0.056 121.184 121.223 0.029 0.000 2.141 475 L HA -0.161 4.192 4.340 0.020 0.000 0.209 475 L C 2.785 179.644 176.870 -0.017 0.000 1.094 475 L CA 1.117 55.956 54.840 -0.001 0.000 0.763 475 L CB -0.452 41.617 42.059 0.017 0.000 0.908 475 L HN 0.378 nan 8.230 nan 0.000 0.437 476 R N -0.760 119.733 120.500 -0.012 0.000 2.276 476 R HA -0.018 4.334 4.340 0.020 0.000 0.196 476 R C 1.294 177.576 176.300 -0.029 0.000 0.961 476 R CA 0.543 56.623 56.100 -0.034 0.000 1.024 476 R CB 0.041 30.321 30.300 -0.034 0.000 0.940 476 R HN 0.252 nan 8.270 nan 0.000 0.480 477 E N 1.391 121.582 120.200 -0.016 0.000 2.307 477 E HA 0.055 4.417 4.350 0.020 0.000 0.195 477 E C -0.279 176.313 176.600 -0.014 0.000 0.975 477 E CA 0.320 56.712 56.400 -0.013 0.000 0.878 477 E CB 0.285 29.982 29.700 -0.006 0.000 0.845 477 E HN 0.457 nan 8.360 nan 0.000 0.488 478 E N 2.682 122.872 120.200 -0.017 0.000 2.366 478 E HA 0.094 4.456 4.350 0.020 0.000 0.266 478 E C -2.370 174.219 176.600 -0.018 0.000 1.015 478 E CA -1.767 54.621 56.400 -0.019 0.000 0.906 478 E CB 0.430 30.112 29.700 -0.029 0.000 0.979 478 E HN -0.082 nan 8.360 nan 0.000 0.443 479 P HA -0.068 nan 4.420 nan 0.000 0.265 479 P C -0.417 176.878 177.300 -0.009 0.000 1.193 479 P CA 0.186 63.283 63.100 -0.005 0.000 0.765 479 P CB 0.404 32.102 31.700 -0.003 0.000 0.823 480 L N 3.160 124.386 121.223 0.006 0.000 2.578 480 L HA -0.081 4.271 4.340 0.020 0.000 0.279 480 L C 1.481 178.340 176.870 -0.018 0.000 1.227 480 L CA 0.840 55.683 54.840 0.005 0.000 0.900 480 L CB -0.063 42.028 42.059 0.055 0.000 1.144 480 L HN 0.550 nan 8.230 nan 0.000 0.496 481 E N 2.392 122.563 120.200 -0.049 0.000 2.290 481 E HA 0.070 4.432 4.350 0.020 0.000 0.199 481 E C 1.444 178.009 176.600 -0.059 0.000 0.912 481 E CA 0.440 56.811 56.400 -0.048 0.000 0.924 481 E CB 0.546 30.215 29.700 -0.051 0.000 0.901 481 E HN 0.628 nan 8.360 nan 0.000 0.487 482 I N 0.506 121.008 120.570 -0.113 0.000 3.196 482 I HA 0.049 4.231 4.170 0.020 0.000 0.248 482 I C 0.464 176.492 176.117 -0.149 0.000 1.105 482 I CA -0.061 61.171 61.300 -0.113 0.000 1.482 482 I CB 0.399 38.302 38.000 -0.162 0.000 1.400 482 I HN -0.097 nan 8.210 nan 0.000 0.464 483 L N 2.546 123.595 121.223 -0.291 0.000 2.456 483 L HA 0.138 4.490 4.340 0.020 0.000 0.272 483 L C 0.047 176.855 176.870 -0.104 0.000 1.189 483 L CA -0.140 54.503 54.840 -0.328 0.000 0.846 483 L CB -0.000 41.651 42.059 -0.678 0.000 1.111 483 L HN 0.191 nan 8.230 nan 0.000 0.475 484 R N 1.257 121.720 120.500 -0.061 0.000 2.691 484 R HA 0.158 4.510 4.340 0.020 0.000 0.259 484 R C 0.872 177.245 176.300 0.122 0.000 1.048 484 R CA -0.794 55.329 56.100 0.039 0.000 1.086 484 R CB 0.507 30.822 30.300 0.025 0.000 1.166 484 R HN 0.632 nan 8.270 nan 0.000 0.526 485 E N 1.402 121.699 120.200 0.163 0.000 2.114 485 E HA -0.282 4.080 4.350 0.020 0.000 0.199 485 E C 0.923 177.609 176.600 0.142 0.000 1.008 485 E CA 2.148 58.671 56.400 0.206 0.000 0.810 485 E CB 0.207 30.032 29.700 0.208 0.000 0.739 485 E HN 0.660 nan 8.360 nan 0.000 0.456 486 E N -0.077 120.177 120.200 0.089 0.000 2.338 486 E HA -0.187 4.175 4.350 0.020 0.000 0.197 486 E C 1.314 177.935 176.600 0.035 0.000 1.007 486 E CA 1.168 57.607 56.400 0.064 0.000 0.849 486 E CB -0.002 29.726 29.700 0.047 0.000 0.774 486 E HN 0.306 nan 8.360 nan 0.000 0.506 487 D N 0.534 120.929 120.400 -0.008 0.000 2.149 487 D HA -0.081 4.571 4.640 0.020 0.000 0.201 487 D C 1.565 177.815 176.300 -0.084 0.000 0.972 487 D CA 0.814 54.779 54.000 -0.059 0.000 0.835 487 D CB -0.234 40.465 40.800 -0.167 0.000 0.966 487 D HN 0.257 nan 8.370 nan 0.000 0.476 488 F N 1.001 120.893 119.950 -0.096 0.000 2.186 488 F HA -0.129 4.410 4.527 0.021 0.000 0.299 488 F C 2.513 178.278 175.800 -0.057 0.000 1.090 488 F CA 0.473 58.358 58.000 -0.191 0.000 1.307 488 F CB -0.546 37.794 39.000 -1.100 0.000 1.019 488 F HN -0.182 nan 8.300 nan 0.000 0.489 489 V N -0.309 119.681 119.914 0.127 0.000 2.379 489 V HA -0.235 3.897 4.120 0.020 0.000 0.245 489 V C 2.553 178.689 176.094 0.070 0.000 1.044 489 V CA 1.582 63.959 62.300 0.127 0.000 1.036 489 V CB -1.221 30.674 31.823 0.119 0.000 0.664 489 V HN 0.332 nan 8.190 nan 0.000 0.453 490 A N 0.192 123.033 122.820 0.034 0.000 1.883 490 A HA -0.281 4.051 4.320 0.020 0.000 0.217 490 A C 2.190 179.738 177.584 -0.061 0.000 1.186 490 A CA 2.241 54.274 52.037 -0.007 0.000 0.624 490 A CB -0.544 18.450 19.000 -0.010 0.000 0.822 490 A HN 0.544 nan 8.150 nan 0.000 0.444 491 E N -0.007 120.123 120.200 -0.116 0.000 2.150 491 E HA -0.166 4.197 4.350 0.020 0.000 0.193 491 E C 2.088 178.561 176.600 -0.213 0.000 0.985 491 E CA 1.271 57.475 56.400 -0.326 0.000 0.814 491 E CB -0.286 28.995 29.700 -0.700 0.000 0.752 491 E HN 0.574 nan 8.360 nan 0.000 0.466 492 R N 0.530 121.046 120.500 0.026 0.000 2.080 492 R HA -0.184 4.168 4.340 0.020 0.000 0.236 492 R C 2.021 178.349 176.300 0.047 0.000 1.137 492 R CA 1.967 58.141 56.100 0.123 0.000 0.943 492 R CB -0.248 30.159 30.300 0.179 0.000 0.846 492 R HN 0.228 nan 8.270 nan 0.000 0.431 493 E N -0.057 120.157 120.200 0.023 0.000 2.051 493 E HA -0.183 4.179 4.350 0.020 0.000 0.192 493 E C 1.962 178.551 176.600 -0.020 0.000 0.991 493 E CA 1.407 57.812 56.400 0.010 0.000 0.799 493 E CB -0.158 29.548 29.700 0.010 0.000 0.748 493 E HN 0.516 nan 8.360 nan 0.000 0.449 494 A N 1.096 123.880 122.820 -0.060 0.000 1.969 494 A HA -0.189 4.143 4.320 0.020 0.000 0.218 494 A C 2.291 179.823 177.584 -0.086 0.000 1.169 494 A CA 1.815 53.802 52.037 -0.083 0.000 0.635 494 A CB -0.530 18.394 19.000 -0.127 0.000 0.810 494 A HN 0.335 nan 8.150 nan 0.000 0.445 495 S N -0.303 115.339 115.700 -0.096 0.000 2.371 495 S HA -0.127 4.355 4.470 0.020 0.000 0.224 495 S C 1.695 176.296 174.600 0.003 0.000 1.029 495 S CA 1.201 59.366 58.200 -0.059 0.000 0.978 495 S CB -0.421 62.767 63.200 -0.020 0.000 0.833 495 S HN 0.635 nan 8.310 nan 0.000 0.466 496 E N 1.255 121.468 120.200 0.022 0.000 2.077 496 E HA -0.125 4.237 4.350 0.020 0.000 0.193 496 E C 2.348 178.953 176.600 0.009 0.000 0.989 496 E CA 1.015 57.433 56.400 0.030 0.000 0.800 496 E CB -0.159 29.564 29.700 0.038 0.000 0.746 496 E HN 0.566 nan 8.360 nan 0.000 0.452 497 R N 0.983 121.480 120.500 -0.004 0.000 2.081 497 R HA -0.115 4.238 4.340 0.020 0.000 0.235 497 R C 2.176 178.467 176.300 -0.016 0.000 1.131 497 R CA 1.324 57.417 56.100 -0.011 0.000 0.960 497 R CB 0.017 30.307 30.300 -0.017 0.000 0.856 497 R HN 0.030 nan 8.270 nan 0.000 0.436 498 R N 0.090 120.576 120.500 -0.023 0.000 2.120 498 R HA -0.171 4.181 4.340 0.020 0.000 0.234 498 R C 2.415 178.704 176.300 -0.019 0.000 1.123 498 R CA 1.692 57.777 56.100 -0.025 0.000 0.975 498 R CB -0.224 30.055 30.300 -0.036 0.000 0.866 498 R HN 0.464 nan 8.270 nan 0.000 0.446 499 Q N 0.953 120.748 119.800 -0.008 0.000 2.049 499 Q HA -0.204 4.148 4.340 0.020 0.000 0.198 499 Q C 1.951 177.943 176.000 -0.014 0.000 0.971 499 Q CA 1.389 57.189 55.803 -0.005 0.000 0.833 499 Q CB 0.136 28.883 28.738 0.016 0.000 0.896 499 Q HN 0.317 nan 8.270 nan 0.000 0.434 500 Q N 0.387 120.181 119.800 -0.010 0.000 2.112 500 Q HA -0.238 4.114 4.340 0.020 0.000 0.206 500 Q C 1.858 177.846 176.000 -0.019 0.000 0.987 500 Q CA 2.169 57.964 55.803 -0.014 0.000 0.858 500 Q CB 0.037 28.770 28.738 -0.009 0.000 0.905 500 Q HN 0.445 nan 8.270 nan 0.000 0.420 501 E N -0.232 119.957 120.200 -0.019 0.000 2.051 501 E HA -0.191 4.172 4.350 0.020 0.000 0.192 501 E C 1.952 178.536 176.600 -0.027 0.000 0.991 501 E CA 1.301 57.689 56.400 -0.020 0.000 0.799 501 E CB -0.079 29.610 29.700 -0.018 0.000 0.748 501 E HN 0.393 nan 8.360 nan 0.000 0.449 502 M N 0.336 119.915 119.600 -0.035 0.000 2.159 502 M HA -0.182 4.311 4.480 0.020 0.000 0.263 502 M C 2.007 178.268 176.300 -0.065 0.000 1.063 502 M CA 1.404 56.673 55.300 -0.051 0.000 1.110 502 M CB -0.110 32.454 32.600 -0.061 0.000 1.374 502 M HN 0.038 nan 8.290 nan 0.000 0.411 503 E N 0.307 120.473 120.200 -0.056 0.000 2.106 503 E HA -0.122 4.241 4.350 0.020 0.000 0.192 503 E C 2.066 178.636 176.600 -0.049 0.000 0.984 503 E CA 1.261 57.624 56.400 -0.062 0.000 0.806 503 E CB -0.067 29.604 29.700 -0.049 0.000 0.750 503 E HN 0.513 nan 8.360 nan 0.000 0.458 504 A N 0.734 123.533 122.820 -0.035 0.000 1.970 504 A HA 0.087 4.419 4.320 0.020 0.000 0.216 504 A C 2.235 179.806 177.584 -0.021 0.000 1.170 504 A CA 1.186 53.209 52.037 -0.024 0.000 0.645 504 A CB -0.247 18.743 19.000 -0.017 0.000 0.816 504 A HN 0.274 nan 8.150 nan 0.000 0.447 505 A N -0.164 122.641 122.820 -0.025 0.000 2.067 505 A HA 0.074 4.406 4.320 0.020 0.000 0.217 505 A C 0.414 177.988 177.584 -0.017 0.000 1.156 505 A CA 0.369 52.396 52.037 -0.016 0.000 0.683 505 A CB -0.346 18.646 19.000 -0.014 0.000 0.808 505 A HN 0.390 nan 8.150 nan 0.000 0.455 506 D N 0.182 120.557 120.400 -0.043 0.000 2.525 506 D HA 0.145 4.797 4.640 0.020 0.000 0.235 506 D C 1.426 177.723 176.300 -0.006 0.000 1.137 506 D CA 1.352 55.322 54.000 -0.050 0.000 0.868 506 D CB 1.071 41.811 40.800 -0.100 0.000 1.180 506 D HN 0.430 nan 8.370 nan 0.000 0.465 507 T N -1.264 113.306 114.554 0.027 0.000 2.964 507 T HA 0.120 4.483 4.350 0.020 0.000 0.249 507 T C 0.505 175.241 174.700 0.061 0.000 1.000 507 T CA -0.246 61.878 62.100 0.041 0.000 0.992 507 T CB 0.340 69.237 68.868 0.048 0.000 1.087 507 T HN 0.254 nan 8.240 nan 0.000 0.489 508 E N 3.165 123.423 120.200 0.096 0.000 2.231 508 E HA 0.455 4.817 4.350 0.020 0.000 0.277 508 E C -2.633 174.041 176.600 0.125 0.000 0.999 508 E CA -2.701 53.775 56.400 0.127 0.000 0.827 508 E CB 1.209 31.029 29.700 0.199 0.000 1.101 508 E HN 0.275 nan 8.360 nan 0.000 0.393 509 P HA -0.085 nan 4.420 nan 0.000 0.269 509 P C 0.213 177.647 177.300 0.224 0.000 1.209 509 P CA -0.078 63.107 63.100 0.141 0.000 0.776 509 P CB 0.553 32.320 31.700 0.112 0.000 0.876 510 F N 3.178 123.170 119.950 0.070 0.000 2.087 510 F HA -0.299 4.240 4.527 0.020 0.000 0.299 510 F C 2.337 178.270 175.800 0.222 0.000 1.100 510 F CA 2.367 60.440 58.000 0.123 0.000 1.226 510 F CB -1.221 37.814 39.000 0.058 0.000 0.983 510 F HN 0.429 nan 8.300 nan 0.000 0.479 511 A N -0.366 122.498 122.820 0.072 0.000 1.917 511 A HA -0.201 4.131 4.320 0.020 0.000 0.219 511 A C 2.405 179.981 177.584 -0.014 0.000 1.182 511 A CA 2.410 54.430 52.037 -0.028 0.000 0.633 511 A CB -1.437 17.592 19.000 0.048 0.000 0.819 511 A HN 0.307 nan 8.150 nan 0.000 0.448 512 V N -2.447 117.505 119.914 0.063 0.000 2.283 512 V HA -0.225 3.908 4.120 0.020 0.000 0.243 512 V C 2.150 178.299 176.094 0.091 0.000 1.039 512 V CA 1.762 64.102 62.300 0.066 0.000 1.016 512 V CB -0.936 30.937 31.823 0.084 0.000 0.650 512 V HN 0.861 nan 8.190 nan 0.000 0.449 513 W N 0.357 121.632 121.300 -0.043 0.000 2.321 513 W HA -0.276 4.396 4.660 0.020 0.000 0.306 513 W C 2.159 178.642 176.519 -0.061 0.000 1.217 513 W CA 2.081 59.410 57.345 -0.027 0.000 1.257 513 W CB -0.268 29.183 29.460 -0.015 0.000 1.145 513 W HN 0.225 nan 8.180 nan 0.000 0.509 514 L N 1.361 122.594 121.223 0.017 0.000 2.017 514 L HA -0.175 4.178 4.340 0.020 0.000 0.208 514 L C 2.241 179.018 176.870 -0.155 0.000 1.073 514 L CA 2.534 57.278 54.840 -0.161 0.000 0.745 514 L CB -1.473 40.347 42.059 -0.398 0.000 0.894 514 L HN -0.127 nan 8.230 nan 0.000 0.432 515 E N -0.232 119.901 120.200 -0.111 0.000 2.483 515 E HA -0.230 4.132 4.350 0.020 0.000 0.205 515 E C 1.395 177.915 176.600 -0.133 0.000 1.075 515 E CA 1.257 57.603 56.400 -0.090 0.000 0.889 515 E CB -0.624 29.042 29.700 -0.057 0.000 0.816 515 E HN 0.646 nan 8.360 nan 0.000 0.567 516 K N -1.284 118.993 120.400 -0.205 0.000 2.506 516 K HA 0.269 4.601 4.320 0.020 0.000 0.204 516 K C 0.076 176.355 176.600 -0.534 0.000 1.045 516 K CA 0.006 56.108 56.287 -0.308 0.000 1.074 516 K CB 0.680 32.988 32.500 -0.320 0.000 0.842 516 K HN 0.223 nan 8.250 nan 0.000 0.514 517 H N -1.123 117.656 119.070 -0.487 0.000 3.726 517 H HA 0.285 4.853 4.556 0.020 0.000 0.262 517 H C 0.157 175.377 175.328 -0.180 0.000 1.181 517 H CA -0.286 55.478 56.048 -0.473 0.000 1.143 517 H CB 0.734 29.943 29.762 -0.922 0.000 1.627 517 H HN 0.201 nan 8.280 nan 0.000 0.750 518 A N 0.000 122.826 122.820 0.011 0.000 2.254 518 A HA 0.000 4.332 4.320 0.020 0.000 0.244 518 A CA 0.000 52.103 52.037 0.110 0.000 0.836 518 A CB 0.000 19.030 19.000 0.051 0.000 0.831 518 A HN 0.000 nan 8.150 nan 0.000 0.486