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_D 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 QAXXXXXXXX XXKEKISAGY FRVIRNYYRF GWVIPYLFGA DATA SEQUENCE SPAISSSFLX XXXXSLPFEK TESGMYYLPY ATSLRLSDLG YTNXXXSNLG 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 AVWLEKH 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 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 54.968 55.300 -0.554 0.000 0.988 1 M CB 0.000 31.941 32.600 -1.099 0.000 1.302 2 I N 5.397 125.897 120.570 -0.118 0.000 2.741 2 I HA 0.124 4.295 4.170 0.002 0.000 0.288 2 I C -1.747 174.367 176.117 -0.005 0.000 1.192 2 I CA -1.008 60.210 61.300 -0.137 0.000 1.426 2 I CB -0.749 37.147 38.000 -0.173 0.000 1.367 2 I HN 0.265 nan 8.210 nan 0.000 0.563 3 P HA 0.089 nan 4.420 nan 0.000 0.272 3 P C -0.501 176.830 177.300 0.052 0.000 1.240 3 P CA -0.443 62.699 63.100 0.071 0.000 0.791 3 P CB 0.719 32.468 31.700 0.081 0.000 0.978 4 D N 0.075 120.494 120.400 0.030 0.000 2.343 4 D HA 0.104 4.745 4.640 0.002 0.000 0.255 4 D C 0.415 176.711 176.300 -0.007 0.000 1.187 4 D CA -0.045 53.969 54.000 0.023 0.000 0.875 4 D CB 0.356 41.167 40.800 0.019 0.000 1.136 4 D HN -0.052 nan 8.370 nan 0.000 0.469 5 V N 2.751 122.669 119.914 0.006 0.000 3.398 5 V HA -0.033 4.089 4.120 0.002 0.000 0.298 5 V C 2.013 178.102 176.094 -0.008 0.000 1.496 5 V CA 0.556 62.826 62.300 -0.051 0.000 1.044 5 V CB -0.006 31.756 31.823 -0.101 0.000 0.880 5 V HN 0.654 nan 8.190 nan 0.000 0.443 6 S N 0.079 115.791 115.700 0.020 0.000 2.442 6 S HA -0.287 4.184 4.470 0.002 0.000 0.236 6 S C 1.780 176.402 174.600 0.037 0.000 1.007 6 S CA 1.781 60.002 58.200 0.036 0.000 0.965 6 S CB -0.202 63.020 63.200 0.035 0.000 0.773 6 S HN 0.669 nan 8.310 nan 0.000 0.504 7 Q N 1.127 120.939 119.800 0.019 0.000 2.049 7 Q HA 0.040 4.382 4.340 0.002 0.000 0.198 7 Q C 2.354 178.384 176.000 0.051 0.000 0.971 7 Q CA 1.219 57.038 55.803 0.027 0.000 0.833 7 Q CB -0.516 28.222 28.738 -0.000 0.000 0.896 7 Q HN 0.715 nan 8.270 nan 0.000 0.434 8 A N 0.648 123.472 122.820 0.005 0.000 1.972 8 A HA -0.128 4.193 4.320 0.002 0.000 0.219 8 A C 2.012 179.695 177.584 0.165 0.000 1.169 8 A CA 0.935 52.984 52.037 0.020 0.000 0.635 8 A CB -0.560 18.381 19.000 -0.100 0.000 0.810 8 A HN 0.428 nan 8.150 nan 0.000 0.446 9 L N -0.935 120.353 121.223 0.107 0.000 2.056 9 L HA -0.160 4.181 4.340 0.002 0.000 0.207 9 L C 3.083 180.032 176.870 0.131 0.000 1.078 9 L CA 0.988 55.902 54.840 0.123 0.000 0.749 9 L CB -0.483 41.628 42.059 0.087 0.000 0.901 9 L HN 0.426 nan 8.230 nan 0.000 0.433 10 A N -0.529 122.365 122.820 0.123 0.000 1.902 10 A HA -0.277 4.045 4.320 0.002 0.000 0.217 10 A C 2.011 179.682 177.584 0.145 0.000 1.181 10 A CA 1.513 53.612 52.037 0.104 0.000 0.623 10 A CB -1.071 17.982 19.000 0.088 0.000 0.818 10 A HN 0.645 nan 8.150 nan 0.000 0.443 11 W N 0.464 121.771 121.300 0.011 0.000 2.338 11 W HA -0.185 4.476 4.660 0.002 0.000 0.304 11 W C 1.645 178.212 176.519 0.080 0.000 1.212 11 W CA 1.827 59.185 57.345 0.022 0.000 1.264 11 W CB -0.304 29.098 29.460 -0.096 0.000 1.142 11 W HN 0.290 nan 8.180 nan 0.000 0.512 12 L N 1.529 122.828 121.223 0.125 0.000 2.046 12 L HA -0.151 4.191 4.340 0.002 0.000 0.208 12 L C 2.168 178.926 176.870 -0.186 0.000 1.077 12 L CA 2.358 57.098 54.840 -0.167 0.000 0.747 12 L CB -1.198 40.950 42.059 0.148 0.000 0.896 12 L HN 0.119 nan 8.230 nan 0.000 0.432 13 E N -0.962 119.200 120.200 -0.064 0.000 2.204 13 E HA -0.181 4.170 4.350 0.002 0.000 0.195 13 E C 1.673 178.197 176.600 -0.126 0.000 0.990 13 E CA 1.157 57.516 56.400 -0.068 0.000 0.821 13 E CB 0.027 29.715 29.700 -0.020 0.000 0.750 13 E HN 0.248 nan 8.360 nan 0.000 0.477 14 K N -0.093 120.215 120.400 -0.153 0.000 2.444 14 K HA 0.055 4.377 4.320 0.002 0.000 0.193 14 K C -0.383 175.842 176.600 -0.625 0.000 1.024 14 K CA 0.285 56.404 56.287 -0.281 0.000 1.077 14 K CB -0.013 32.368 32.500 -0.198 0.000 0.833 14 K HN 0.293 nan 8.250 nan 0.000 0.517 15 H N -1.448 117.324 119.070 -0.496 0.000 2.947 15 H HA 0.236 4.793 4.556 0.002 0.000 0.222 15 H C -2.319 172.777 175.328 -0.388 0.000 1.414 15 H CA -1.532 54.199 56.048 -0.528 0.000 1.224 15 H CB 0.813 30.010 29.762 -0.941 0.000 2.100 15 H HN 0.075 nan 8.280 nan 0.000 0.524 16 P HA -0.156 nan 4.420 nan 0.000 0.218 16 P C 1.443 178.697 177.300 -0.077 0.000 1.149 16 P CA 1.050 64.080 63.100 -0.116 0.000 0.817 16 P CB 0.501 32.144 31.700 -0.095 0.000 0.785 17 Q N -0.756 118.998 119.800 -0.077 0.000 2.436 17 Q HA 0.063 4.404 4.340 0.002 0.000 0.209 17 Q C 1.921 177.911 176.000 -0.016 0.000 0.965 17 Q CA 0.951 56.729 55.803 -0.042 0.000 0.910 17 Q CB -0.837 27.875 28.738 -0.043 0.000 0.980 17 Q HN 0.227 nan 8.270 nan 0.000 0.491 18 A N 0.112 122.918 122.820 -0.023 0.000 2.216 18 A HA -0.008 4.314 4.320 0.002 0.000 0.214 18 A C 1.720 179.381 177.584 0.130 0.000 1.160 18 A CA 0.571 52.627 52.037 0.032 0.000 0.725 18 A CB -0.168 18.806 19.000 -0.043 0.000 0.784 18 A HN 0.297 nan 8.150 nan 0.000 0.472 19 L N -1.355 119.907 121.223 0.065 0.000 2.766 19 L HA 0.167 4.509 4.340 0.002 0.000 0.242 19 L C 0.754 177.624 176.870 0.001 0.000 1.136 19 L CA -0.125 54.738 54.840 0.038 0.000 0.933 19 L CB 0.117 42.182 42.059 0.009 0.000 1.241 19 L HN 0.222 nan 8.230 nan 0.000 0.522 20 K N 1.113 121.516 120.400 0.005 0.000 2.383 20 K HA 0.300 4.622 4.320 0.002 0.000 0.286 20 K C 0.685 177.281 176.600 -0.006 0.000 1.051 20 K CA 0.826 57.114 56.287 0.001 0.000 0.974 20 K CB 0.414 32.914 32.500 0.001 0.000 0.968 20 K HN 0.186 nan 8.250 nan 0.000 0.475 21 G N 4.366 113.159 108.800 -0.012 0.000 2.181 21 G HA2 -0.182 3.780 3.960 0.002 0.000 0.152 21 G HA3 -0.182 3.780 3.960 0.002 0.000 0.152 21 G C 0.010 174.871 174.900 -0.064 0.000 1.026 21 G CA -0.561 44.523 45.100 -0.028 0.000 0.699 21 G HN 0.627 nan 8.290 nan 0.000 0.497 22 I N 1.039 121.567 120.570 -0.070 0.000 2.710 22 I HA 0.093 4.265 4.170 0.002 0.000 0.286 22 I C 0.659 176.689 176.117 -0.145 0.000 1.181 22 I CA 0.491 61.701 61.300 -0.150 0.000 1.430 22 I CB 0.594 38.551 38.000 -0.070 0.000 1.367 22 I HN 0.158 nan 8.210 nan 0.000 0.577 23 Q N 7.300 126.954 119.800 -0.242 0.000 2.309 23 Q HA 0.632 4.973 4.340 0.002 0.000 0.264 23 Q C -0.859 174.995 176.000 -0.244 0.000 1.008 23 Q CA -0.716 54.968 55.803 -0.199 0.000 0.853 23 Q CB 2.691 31.311 28.738 -0.198 0.000 1.314 23 Q HN 0.602 nan 8.270 nan 0.000 0.448 24 R N -0.324 120.075 120.500 -0.168 0.000 2.836 24 R HA 0.868 5.209 4.340 0.002 0.000 0.269 24 R C -0.526 175.672 176.300 -0.170 0.000 1.010 24 R CA -1.019 54.974 56.100 -0.178 0.000 0.930 24 R CB 2.014 32.299 30.300 -0.025 0.000 1.218 24 R HN 0.726 nan 8.270 nan 0.000 0.473 25 G N 1.029 109.719 108.800 -0.183 0.000 2.733 25 G HA2 0.574 4.535 3.960 0.002 0.000 0.297 25 G HA3 0.574 4.535 3.960 0.002 0.000 0.297 25 G C -1.495 173.401 174.900 -0.006 0.000 1.422 25 G CA -0.670 44.370 45.100 -0.100 0.000 0.942 25 G HN 0.252 nan 8.290 nan 0.000 0.510 26 L N 0.604 121.875 121.223 0.079 0.000 2.334 26 L HA 0.617 4.958 4.340 0.002 0.000 0.273 26 L C -0.165 176.809 176.870 0.172 0.000 1.013 26 L CA -0.834 54.102 54.840 0.160 0.000 0.816 26 L CB 2.261 44.432 42.059 0.187 0.000 1.278 26 L HN 0.544 nan 8.230 nan 0.000 0.431 27 E N 2.745 123.053 120.200 0.180 0.000 2.238 27 E HA 0.586 4.938 4.350 0.002 0.000 0.267 27 E C -1.057 175.615 176.600 0.119 0.000 0.887 27 E CA -0.976 55.509 56.400 0.141 0.000 0.769 27 E CB 2.771 32.501 29.700 0.049 0.000 1.187 27 E HN 0.202 nan 8.360 nan 0.000 0.416 28 R N 2.486 123.090 120.500 0.172 0.000 2.574 28 R HA 0.291 4.633 4.340 0.002 0.000 0.288 28 R C -1.312 175.068 176.300 0.134 0.000 1.004 28 R CA -0.377 55.831 56.100 0.180 0.000 0.895 28 R CB 1.534 32.024 30.300 0.316 0.000 1.191 28 R HN 0.714 nan 8.270 nan 0.000 0.444 29 E N 0.974 121.205 120.200 0.051 0.000 2.212 29 E HA 0.440 4.791 4.350 0.002 0.000 0.270 29 E C -0.872 175.769 176.600 0.070 0.000 0.956 29 E CA -0.731 55.672 56.400 0.004 0.000 0.825 29 E CB 2.318 31.998 29.700 -0.032 0.000 1.167 29 E HN 0.518 nan 8.360 nan 0.000 0.400 30 T N 1.313 115.893 114.554 0.044 0.000 3.097 30 T HA 0.310 4.661 4.350 0.002 0.000 0.332 30 T C -1.298 173.474 174.700 0.120 0.000 1.269 30 T CA -0.697 61.484 62.100 0.135 0.000 1.076 30 T CB 0.548 69.543 68.868 0.212 0.000 1.209 30 T HN 0.324 nan 8.240 nan 0.000 0.474 31 L N 4.388 125.721 121.223 0.184 0.000 2.416 31 L HA 0.458 4.799 4.340 0.002 0.000 0.272 31 L C 1.065 178.027 176.870 0.153 0.000 1.161 31 L CA -0.470 54.453 54.840 0.138 0.000 0.845 31 L CB 0.456 42.574 42.059 0.097 0.000 1.119 31 L HN 0.521 nan 8.230 nan 0.000 0.464 32 R N 2.923 123.480 120.500 0.095 0.000 2.267 32 R HA 0.382 4.724 4.340 0.002 0.000 0.319 32 R C -0.539 175.806 176.300 0.074 0.000 1.067 32 R CA -0.342 55.812 56.100 0.091 0.000 0.936 32 R CB 0.993 31.327 30.300 0.056 0.000 1.006 32 R HN 0.512 nan 8.270 nan 0.000 0.452 33 V N -0.156 119.821 119.914 0.105 0.000 3.001 33 V HA 0.485 4.606 4.120 0.002 0.000 0.314 33 V C -0.180 175.952 176.094 0.064 0.000 1.099 33 V CA -1.348 60.993 62.300 0.069 0.000 0.989 33 V CB 2.159 34.044 31.823 0.104 0.000 1.040 33 V HN 0.575 nan 8.190 nan 0.000 0.434 34 N N 1.056 119.768 118.700 0.020 0.000 2.381 34 N HA 0.412 5.154 4.740 0.002 0.000 0.254 34 N C 1.310 176.837 175.510 0.028 0.000 1.264 34 N CA 0.274 53.330 53.050 0.010 0.000 0.942 34 N CB 1.636 40.107 38.487 -0.026 0.000 1.190 34 N HN 1.013 nan 8.380 nan 0.000 0.495 35 A N 0.582 123.413 122.820 0.018 0.000 1.978 35 A HA -0.209 4.112 4.320 0.002 0.000 0.220 35 A C 1.355 178.941 177.584 0.002 0.000 1.170 35 A CA 1.931 53.984 52.037 0.027 0.000 0.636 35 A CB -0.491 18.516 19.000 0.012 0.000 0.810 35 A HN 0.798 nan 8.150 nan 0.000 0.448 36 D N -1.938 118.429 120.400 -0.055 0.000 2.378 36 D HA 0.214 4.855 4.640 0.002 0.000 0.227 36 D C 1.216 177.359 176.300 -0.261 0.000 1.012 36 D CA 1.159 55.077 54.000 -0.136 0.000 0.905 36 D CB -0.633 40.072 40.800 -0.159 0.000 0.895 36 D HN 0.850 nan 8.370 nan 0.000 0.532 37 G N -0.191 108.536 108.800 -0.123 0.000 2.195 37 G HA2 -0.270 3.691 3.960 0.002 0.000 0.246 37 G HA3 -0.270 3.691 3.960 0.002 0.000 0.246 37 G C 0.520 175.307 174.900 -0.189 0.000 0.984 37 G CA 0.468 45.513 45.100 -0.091 0.000 0.633 37 G HN 0.792 nan 8.290 nan 0.000 0.525 38 T N -0.650 113.772 114.554 -0.220 0.000 2.860 38 T HA 0.591 4.942 4.350 0.002 0.000 0.299 38 T C 0.538 175.188 174.700 -0.083 0.000 1.045 38 T CA -0.172 61.847 62.100 -0.135 0.000 1.071 38 T CB 2.198 70.992 68.868 -0.123 0.000 0.985 38 T HN 1.091 nan 8.240 nan 0.000 0.537 39 L N 2.386 123.568 121.223 -0.068 0.000 2.410 39 L HA 0.507 4.849 4.340 0.002 0.000 0.273 39 L C 0.627 177.480 176.870 -0.029 0.000 1.144 39 L CA -0.062 54.748 54.840 -0.051 0.000 0.863 39 L CB -0.591 41.443 42.059 -0.041 0.000 1.140 39 L HN 0.987 nan 8.230 nan 0.000 0.463 40 A N 3.261 126.073 122.820 -0.013 0.000 2.483 40 A HA 0.395 4.716 4.320 0.002 0.000 0.238 40 A C 0.978 178.556 177.584 -0.011 0.000 1.070 40 A CA 0.429 52.462 52.037 -0.008 0.000 0.770 40 A CB -0.111 18.892 19.000 0.005 0.000 1.008 40 A HN 0.947 nan 8.150 nan 0.000 0.497 41 T N -1.378 113.168 114.554 -0.014 0.000 3.040 41 T HA 0.206 4.557 4.350 0.002 0.000 0.266 41 T C 0.728 175.417 174.700 -0.017 0.000 1.005 41 T CA 0.427 62.516 62.100 -0.018 0.000 0.906 41 T CB -0.888 67.968 68.868 -0.021 0.000 1.082 41 T HN 0.945 nan 8.240 nan 0.000 0.531 42 T N 0.361 114.907 114.554 -0.013 0.000 2.748 42 T HA 0.527 4.878 4.350 0.002 0.000 0.304 42 T C 0.954 175.651 174.700 -0.006 0.000 1.041 42 T CA -0.243 61.850 62.100 -0.011 0.000 1.033 42 T CB 0.588 69.449 68.868 -0.011 0.000 0.995 42 T HN 0.357 nan 8.240 nan 0.000 0.536 43 G N -0.784 108.015 108.800 -0.002 0.000 2.562 43 G HA2 0.353 4.314 3.960 0.002 0.000 0.275 43 G HA3 0.353 4.314 3.960 0.002 0.000 0.275 43 G C -0.331 174.603 174.900 0.056 0.000 1.196 43 G CA -0.710 44.399 45.100 0.015 0.000 0.908 43 G HN 1.012 nan 8.290 nan 0.000 0.524 44 H N 0.714 119.754 119.070 -0.050 0.000 3.209 44 H HA 0.035 4.592 4.556 0.002 0.000 0.297 44 H C -1.817 173.501 175.328 -0.016 0.000 0.936 44 H CA -0.691 55.334 56.048 -0.038 0.000 1.392 44 H CB 0.174 29.912 29.762 -0.040 0.000 1.349 44 H HN 0.082 nan 8.280 nan 0.000 0.568 45 P HA -0.043 nan 4.420 nan 0.000 0.263 45 P C 0.428 177.617 177.300 -0.185 0.000 1.195 45 P CA 0.292 63.277 63.100 -0.192 0.000 0.762 45 P CB 0.394 31.979 31.700 -0.193 0.000 0.799 46 E N 3.406 123.562 120.200 -0.073 0.000 2.153 46 E HA -0.202 4.150 4.350 0.002 0.000 0.194 46 E C 1.578 178.187 176.600 0.015 0.000 0.988 46 E CA 1.098 57.489 56.400 -0.016 0.000 0.811 46 E CB -0.652 29.051 29.700 0.006 0.000 0.746 46 E HN 0.393 nan 8.360 nan 0.000 0.466 47 A N 1.502 124.325 122.820 0.004 0.000 2.131 47 A HA -0.087 4.234 4.320 0.002 0.000 0.220 47 A C 2.132 179.825 177.584 0.182 0.000 1.158 47 A CA 1.012 53.103 52.037 0.090 0.000 0.665 47 A CB -0.596 18.418 19.000 0.023 0.000 0.795 47 A HN 0.325 nan 8.150 nan 0.000 0.460 48 L N -1.917 119.332 121.223 0.044 0.000 2.558 48 L HA 0.303 4.644 4.340 0.002 0.000 0.225 48 L C 1.608 178.573 176.870 0.158 0.000 1.128 48 L CA 0.257 55.127 54.840 0.050 0.000 0.868 48 L CB -0.864 41.051 42.059 -0.240 0.000 1.006 48 L HN 0.576 nan 8.230 nan 0.000 0.454 49 G N 0.573 109.477 108.800 0.173 0.000 2.498 49 G HA2 -0.320 3.642 3.960 0.002 0.000 0.251 49 G HA3 -0.320 3.642 3.960 0.002 0.000 0.251 49 G C -0.019 175.038 174.900 0.262 0.000 1.170 49 G CA -0.006 45.234 45.100 0.232 0.000 0.944 49 G HN 0.292 nan 8.290 nan 0.000 0.567 50 S N 0.945 116.801 115.700 0.260 0.000 2.399 50 S HA 0.630 5.102 4.470 0.002 0.000 0.301 50 S C 1.532 176.282 174.600 0.250 0.000 1.093 50 S CA 0.536 58.871 58.200 0.225 0.000 1.077 50 S CB 0.893 64.186 63.200 0.155 0.000 0.980 50 S HN 2.115 nan 8.310 nan 0.000 0.494 51 A N 5.011 127.953 122.820 0.204 0.000 2.024 51 A HA -0.053 4.269 4.320 0.002 0.000 0.220 51 A C 1.902 179.621 177.584 0.225 0.000 1.164 51 A CA 1.528 53.622 52.037 0.095 0.000 0.643 51 A CB -0.653 18.187 19.000 -0.268 0.000 0.806 51 A HN 0.948 nan 8.150 nan 0.000 0.451 52 L N 0.041 121.423 121.223 0.266 0.000 2.141 52 L HA -0.067 4.274 4.340 0.002 0.000 0.209 52 L C 2.209 179.114 176.870 0.057 0.000 1.094 52 L CA 2.803 57.718 54.840 0.125 0.000 0.763 52 L CB -0.337 41.812 42.059 0.149 0.000 0.908 52 L HN 0.510 nan 8.230 nan 0.000 0.437 53 T N -5.470 109.144 114.554 0.100 0.000 2.975 53 T HA 0.112 4.463 4.350 0.002 0.000 0.261 53 T C 0.945 175.674 174.700 0.047 0.000 0.984 53 T CA -0.364 61.768 62.100 0.054 0.000 0.911 53 T CB -0.657 68.230 68.868 0.032 0.000 1.127 53 T HN 0.294 nan 8.240 nan 0.000 0.514 54 H N 2.057 121.125 119.070 -0.004 0.000 2.948 54 H HA 0.201 4.758 4.556 0.002 0.000 0.351 54 H C 0.807 176.055 175.328 -0.135 0.000 1.079 54 H CA 0.822 56.830 56.048 -0.066 0.000 1.407 54 H CB 1.021 30.810 29.762 0.045 0.000 1.373 54 H HN 0.227 nan 8.280 nan 0.000 0.605 55 K N 2.893 123.033 120.400 -0.433 0.000 2.305 55 K HA -0.055 4.266 4.320 0.002 0.000 0.199 55 K C 1.034 177.609 176.600 -0.041 0.000 1.047 55 K CA 0.892 56.932 56.287 -0.411 0.000 0.976 55 K CB 0.502 32.413 32.500 -0.983 0.000 0.765 55 K HN 0.619 nan 8.250 nan 0.000 0.474 56 W N -0.313 121.305 121.300 0.529 0.000 2.974 56 W HA 0.364 5.025 4.660 0.002 0.000 0.250 56 W C 0.281 177.056 176.519 0.427 0.000 1.074 56 W CA -0.254 57.371 57.345 0.467 0.000 1.410 56 W CB 0.515 30.280 29.460 0.508 0.000 0.846 56 W HN -0.228 nan 8.180 nan 0.000 0.680 57 I N 0.787 121.659 120.570 0.502 0.000 2.499 57 I HA 0.503 4.675 4.170 0.002 0.000 0.288 57 I C 0.092 176.263 176.117 0.090 0.000 1.048 57 I CA -0.029 61.404 61.300 0.223 0.000 1.062 57 I CB 2.440 40.520 38.000 0.133 0.000 1.238 57 I HN -0.349 nan 8.210 nan 0.000 0.426 58 T N 2.857 117.457 114.554 0.076 0.000 2.598 58 T HA 0.605 4.956 4.350 0.002 0.000 0.289 58 T C -0.972 173.686 174.700 -0.070 0.000 1.056 58 T CA -0.221 61.901 62.100 0.038 0.000 1.088 58 T CB 1.819 70.750 68.868 0.105 0.000 1.519 58 T HN 0.712 nan 8.240 nan 0.000 0.488 59 T N -0.227 114.298 114.554 -0.048 0.000 2.924 59 T HA 0.667 5.018 4.350 0.002 0.000 0.291 59 T C -0.044 174.707 174.700 0.086 0.000 1.045 59 T CA -0.628 61.440 62.100 -0.054 0.000 1.015 59 T CB 1.989 70.752 68.868 -0.175 0.000 1.103 59 T HN 0.599 nan 8.240 nan 0.000 0.496 60 D N -0.405 120.044 120.400 0.081 0.000 2.789 60 D HA 0.304 4.945 4.640 0.002 0.000 0.258 60 D C 1.268 177.701 176.300 0.222 0.000 1.215 60 D CA -0.597 53.503 54.000 0.166 0.000 1.113 60 D CB 0.040 40.920 40.800 0.134 0.000 0.953 60 D HN 0.447 nan 8.370 nan 0.000 0.252 61 F N 0.765 120.781 119.950 0.110 0.000 2.113 61 F HA 0.249 4.778 4.527 0.003 0.000 0.297 61 F C 0.555 176.384 175.800 0.048 0.000 1.103 61 F CA 1.174 59.237 58.000 0.106 0.000 1.248 61 F CB -0.243 38.829 39.000 0.119 0.000 0.999 61 F HN 0.118 nan 8.300 nan 0.000 0.475 62 A N -0.177 122.672 122.820 0.048 0.000 2.311 62 A HA 0.375 4.696 4.320 0.002 0.000 0.334 62 A C 0.908 178.427 177.584 -0.108 0.000 1.139 62 A CA -0.087 51.893 52.037 -0.095 0.000 0.830 62 A CB 0.954 20.042 19.000 0.146 0.000 1.234 62 A HN 0.313 nan 8.150 nan 0.000 0.483 63 E N 0.796 120.907 120.200 -0.148 0.000 2.268 63 E HA -0.052 4.299 4.350 0.002 0.000 0.195 63 E C 1.296 177.864 176.600 -0.054 0.000 0.995 63 E CA 1.884 58.196 56.400 -0.147 0.000 0.836 63 E CB -0.071 29.543 29.700 -0.144 0.000 0.763 63 E HN 0.677 nan 8.360 nan 0.000 0.491 64 A N -0.079 122.730 122.820 -0.017 0.000 2.345 64 A HA 0.227 4.548 4.320 0.002 0.000 0.225 64 A C 0.348 177.951 177.584 0.033 0.000 1.243 64 A CA -0.333 51.715 52.037 0.018 0.000 0.875 64 A CB 0.011 19.021 19.000 0.017 0.000 0.929 64 A HN 0.217 nan 8.150 nan 0.000 0.502 65 L N 1.175 122.414 121.223 0.027 0.000 2.314 65 L HA 0.451 4.792 4.340 0.002 0.000 0.275 65 L C -0.340 176.518 176.870 -0.019 0.000 1.068 65 L CA -0.574 54.288 54.840 0.036 0.000 0.894 65 L CB -0.056 42.058 42.059 0.093 0.000 1.275 65 L HN 0.253 nan 8.230 nan 0.000 0.432 66 L N 3.428 124.613 121.223 -0.064 0.000 2.483 66 L HA 0.173 4.515 4.340 0.002 0.000 0.276 66 L C 0.393 177.078 176.870 -0.308 0.000 1.213 66 L CA 0.465 55.177 54.840 -0.213 0.000 0.843 66 L CB 0.551 42.384 42.059 -0.377 0.000 1.107 66 L HN 0.627 nan 8.230 nan 0.000 0.487 67 E N 2.196 122.177 120.200 -0.366 0.000 2.263 67 E HA 0.411 4.762 4.350 0.002 0.000 0.268 67 E C -1.704 174.733 176.600 -0.271 0.000 0.884 67 E CA -0.673 55.560 56.400 -0.278 0.000 0.766 67 E CB 1.239 30.898 29.700 -0.068 0.000 1.196 67 E HN 0.218 nan 8.360 nan 0.000 0.416 68 F N 4.237 124.258 119.950 0.118 0.000 2.436 68 F HA 0.543 5.071 4.527 0.002 0.000 0.340 68 F C 0.008 175.933 175.800 0.209 0.000 1.113 68 F CA -0.670 57.434 58.000 0.174 0.000 1.022 68 F CB 1.202 40.288 39.000 0.144 0.000 1.128 68 F HN 0.329 nan 8.300 nan 0.000 0.466 69 I N 2.272 123.123 120.570 0.469 0.000 2.478 69 I HA 0.291 4.462 4.170 0.002 0.000 0.287 69 I C -0.415 175.902 176.117 0.333 0.000 1.042 69 I CA -0.763 60.741 61.300 0.339 0.000 1.067 69 I CB 2.390 40.562 38.000 0.287 0.000 1.233 69 I HN 0.603 nan 8.210 nan 0.000 0.431 70 T N 3.101 117.765 114.554 0.184 0.000 2.882 70 T HA 0.562 4.913 4.350 0.002 0.000 0.287 70 T C -2.572 172.066 174.700 -0.104 0.000 0.992 70 T CA -1.951 60.137 62.100 -0.021 0.000 1.076 70 T CB 1.214 70.039 68.868 -0.073 0.000 0.961 70 T HN 0.163 nan 8.240 nan 0.000 0.490 71 P HA 0.192 nan 4.420 nan 0.000 0.271 71 P C 0.266 177.453 177.300 -0.188 0.000 1.216 71 P CA -0.655 62.344 63.100 -0.169 0.000 0.776 71 P CB 0.418 31.996 31.700 -0.203 0.000 0.881 72 V N 2.798 122.623 119.914 -0.148 0.000 2.814 72 V HA 0.084 4.205 4.120 0.002 0.000 0.307 72 V C -0.024 175.986 176.094 -0.140 0.000 1.089 72 V CA 1.152 63.350 62.300 -0.170 0.000 1.212 72 V CB 0.238 31.939 31.823 -0.202 0.000 0.912 72 V HN 0.669 nan 8.190 nan 0.000 0.497 73 D N 2.972 123.297 120.400 -0.125 0.000 2.769 73 D HA 0.412 5.054 4.640 0.002 0.000 0.219 73 D C 0.403 176.663 176.300 -0.066 0.000 1.245 73 D CA 0.203 54.150 54.000 -0.088 0.000 0.801 73 D CB 1.782 42.552 40.800 -0.050 0.000 1.598 73 D HN 0.562 nan 8.370 nan 0.000 0.485 74 G N 1.642 110.405 108.800 -0.063 0.000 2.838 74 G HA2 0.088 4.050 3.960 0.002 0.000 0.210 74 G HA3 0.088 4.050 3.960 0.002 0.000 0.210 74 G C 0.246 175.145 174.900 -0.001 0.000 1.153 74 G CA 0.001 45.078 45.100 -0.039 0.000 0.778 74 G HN 0.431 nan 8.290 nan 0.000 0.539 75 D N -0.513 119.890 120.400 0.005 0.000 2.344 75 D HA 0.406 5.047 4.640 0.002 0.000 0.239 75 D C 1.508 177.864 176.300 0.095 0.000 1.064 75 D CA -0.649 53.377 54.000 0.044 0.000 0.829 75 D CB 1.204 42.013 40.800 0.016 0.000 1.129 75 D HN -0.049 nan 8.370 nan 0.000 0.506 76 I N 3.112 123.736 120.570 0.090 0.000 2.142 76 I HA -0.199 3.973 4.170 0.002 0.000 0.240 76 I C 2.638 178.805 176.117 0.082 0.000 1.078 76 I CA 1.612 62.967 61.300 0.092 0.000 1.343 76 I CB -0.590 37.453 38.000 0.072 0.000 1.046 76 I HN 0.651 nan 8.210 nan 0.000 0.405 77 E N 0.467 120.709 120.200 0.070 0.000 2.058 77 E HA -0.329 4.023 4.350 0.002 0.000 0.194 77 E C 2.097 178.746 176.600 0.082 0.000 0.997 77 E CA 1.880 58.315 56.400 0.058 0.000 0.801 77 E CB -1.361 28.368 29.700 0.048 0.000 0.746 77 E HN 0.652 nan 8.360 nan 0.000 0.450 78 H N -0.562 118.521 119.070 0.022 0.000 2.353 78 H HA -0.024 4.533 4.556 0.002 0.000 0.300 78 H C 2.388 177.749 175.328 0.056 0.000 1.090 78 H CA 2.048 58.116 56.048 0.034 0.000 1.327 78 H CB -0.188 29.585 29.762 0.018 0.000 1.383 78 H HN 0.478 nan 8.280 nan 0.000 0.508 79 M N 0.300 119.975 119.600 0.124 0.000 2.117 79 M HA -0.150 4.332 4.480 0.002 0.000 0.262 79 M C 2.048 178.381 176.300 0.053 0.000 1.065 79 M CA 1.379 56.717 55.300 0.064 0.000 1.114 79 M CB -0.046 32.597 32.600 0.072 0.000 1.361 79 M HN 0.247 nan 8.290 nan 0.000 0.408 80 L N -0.583 120.664 121.223 0.040 0.000 2.109 80 L HA -0.155 4.187 4.340 0.002 0.000 0.207 80 L C 2.300 179.157 176.870 -0.021 0.000 1.086 80 L CA 1.367 56.216 54.840 0.014 0.000 0.760 80 L CB -0.896 41.164 42.059 0.002 0.000 0.910 80 L HN 0.328 nan 8.230 nan 0.000 0.437 81 T N -0.306 114.223 114.554 -0.041 0.000 2.746 81 T HA -0.212 4.140 4.350 0.002 0.000 0.267 81 T C 1.612 176.254 174.700 -0.098 0.000 1.039 81 T CA 1.355 63.405 62.100 -0.083 0.000 1.142 81 T CB -0.344 68.461 68.868 -0.105 0.000 0.866 81 T HN 0.171 nan 8.240 nan 0.000 0.444 82 F N 1.595 121.383 119.950 -0.270 0.000 2.102 82 F HA -0.097 4.431 4.527 0.002 0.000 0.298 82 F C 2.345 178.048 175.800 -0.161 0.000 1.105 82 F CA 1.397 59.228 58.000 -0.281 0.000 1.239 82 F CB -0.431 38.365 39.000 -0.341 0.000 0.991 82 F HN 0.018 nan 8.300 nan 0.000 0.474 83 M N 0.445 120.158 119.600 0.189 0.000 2.144 83 M HA -0.217 4.264 4.480 0.002 0.000 0.260 83 M C 2.262 178.573 176.300 0.018 0.000 1.067 83 M CA 1.740 57.124 55.300 0.139 0.000 1.095 83 M CB -0.590 32.073 32.600 0.106 0.000 1.365 83 M HN 0.124 nan 8.290 nan 0.000 0.406 84 R N -0.536 119.919 120.500 -0.074 0.000 2.090 84 R HA -0.117 4.224 4.340 0.002 0.000 0.228 84 R C 1.577 177.824 176.300 -0.089 0.000 1.110 84 R CA 1.569 57.593 56.100 -0.126 0.000 0.973 84 R CB -0.278 29.939 30.300 -0.138 0.000 0.869 84 R HN 0.387 nan 8.270 nan 0.000 0.440 85 D N 0.784 121.110 120.400 -0.123 0.000 2.123 85 D HA -0.179 4.462 4.640 0.002 0.000 0.196 85 D C 1.933 178.231 176.300 -0.003 0.000 0.992 85 D CA 1.106 55.052 54.000 -0.090 0.000 0.833 85 D CB -0.161 40.517 40.800 -0.205 0.000 0.954 85 D HN 0.246 nan 8.370 nan 0.000 0.455 86 L N -0.115 121.071 121.223 -0.063 0.000 2.042 86 L HA -0.208 4.133 4.340 0.002 0.000 0.210 86 L C 2.363 179.027 176.870 -0.343 0.000 1.076 86 L CA 1.237 56.052 54.840 -0.042 0.000 0.749 86 L CB -0.568 41.445 42.059 -0.077 0.000 0.893 86 L HN 0.112 nan 8.230 nan 0.000 0.432 87 H N -0.416 118.333 119.070 -0.535 0.000 2.389 87 H HA -0.067 4.490 4.556 0.002 0.000 0.299 87 H C 2.457 177.660 175.328 -0.209 0.000 1.081 87 H CA 1.232 56.992 56.048 -0.480 0.000 1.345 87 H CB -0.024 29.521 29.762 -0.362 0.000 1.393 87 H HN 0.149 nan 8.280 nan 0.000 0.520 88 R N -0.661 119.818 120.500 -0.035 0.000 2.070 88 R HA -0.176 4.165 4.340 0.002 0.000 0.233 88 R C 1.991 178.236 176.300 -0.091 0.000 1.137 88 R CA 1.624 57.698 56.100 -0.043 0.000 0.945 88 R CB -0.594 29.686 30.300 -0.034 0.000 0.845 88 R HN 0.319 nan 8.270 nan 0.000 0.430 89 Y N 1.450 121.569 120.300 -0.302 0.000 2.151 89 Y HA -0.265 4.286 4.550 0.002 0.000 0.284 89 Y C 2.215 177.929 175.900 -0.309 0.000 1.166 89 Y CA 1.971 59.781 58.100 -0.483 0.000 1.163 89 Y CB -0.306 37.423 38.460 -1.219 0.000 0.974 89 Y HN -0.001 nan 8.280 nan 0.000 0.511 90 T N -0.007 114.453 114.554 -0.156 0.000 2.857 90 T HA -0.055 4.296 4.350 0.002 0.000 0.266 90 T C 2.050 176.685 174.700 -0.109 0.000 1.048 90 T CA 1.039 63.087 62.100 -0.085 0.000 1.139 90 T CB -0.554 68.417 68.868 0.172 0.000 0.874 90 T HN 0.449 nan 8.240 nan 0.000 0.455 91 A N 2.221 124.994 122.820 -0.078 0.000 2.067 91 A HA -0.080 4.242 4.320 0.002 0.000 0.219 91 A C 2.115 179.643 177.584 -0.093 0.000 1.158 91 A CA 1.071 53.086 52.037 -0.036 0.000 0.661 91 A CB -0.396 18.609 19.000 0.007 0.000 0.801 91 A HN 0.632 nan 8.150 nan 0.000 0.452 92 R N -1.630 118.759 120.500 -0.185 0.000 2.427 92 R HA 0.249 4.590 4.340 0.002 0.000 0.262 92 R C -0.410 175.739 176.300 -0.252 0.000 0.943 92 R CA 0.043 56.028 56.100 -0.193 0.000 1.081 92 R CB -0.060 30.125 30.300 -0.191 0.000 1.166 92 R HN 0.228 nan 8.270 nan 0.000 0.534 93 N N 1.368 119.902 118.700 -0.275 0.000 2.466 93 N HA 0.139 4.880 4.740 0.002 0.000 0.272 93 N C -0.022 175.388 175.510 -0.167 0.000 1.455 93 N CA -0.003 52.883 53.050 -0.274 0.000 0.875 93 N CB 1.319 39.526 38.487 -0.468 0.000 1.372 93 N HN 0.399 nan 8.380 nan 0.000 0.492 94 M N -2.567 116.966 119.600 -0.111 0.000 2.848 94 M HA 0.379 4.860 4.480 0.002 0.000 0.420 94 M C 0.640 176.913 176.300 -0.045 0.000 1.304 94 M CA -0.482 54.777 55.300 -0.068 0.000 0.844 94 M CB 0.708 33.283 32.600 -0.040 0.000 1.451 94 M HN -0.034 nan 8.290 nan 0.000 0.511 95 G N 2.357 111.125 108.800 -0.052 0.000 2.550 95 G HA2 -0.370 3.592 3.960 0.002 0.000 0.277 95 G HA3 -0.370 3.592 3.960 0.002 0.000 0.277 95 G C -0.033 174.852 174.900 -0.025 0.000 1.190 95 G CA 0.860 45.938 45.100 -0.037 0.000 0.971 95 G HN 0.614 nan 8.290 nan 0.000 0.559 96 D N 1.758 122.149 120.400 -0.015 0.000 2.328 96 D HA 0.239 4.880 4.640 0.002 0.000 0.226 96 D C 1.008 177.314 176.300 0.009 0.000 1.066 96 D CA 0.615 54.612 54.000 -0.006 0.000 0.861 96 D CB -0.054 40.742 40.800 -0.007 0.000 0.912 96 D HN 0.552 nan 8.370 nan 0.000 0.521 97 E N 0.591 120.797 120.200 0.011 0.000 2.374 97 E HA 0.274 4.626 4.350 0.002 0.000 0.260 97 E C 0.550 177.184 176.600 0.056 0.000 1.101 97 E CA -0.386 56.033 56.400 0.032 0.000 0.907 97 E CB 0.893 30.608 29.700 0.025 0.000 1.014 97 E HN 0.121 nan 8.360 nan 0.000 0.427 98 R N 1.485 122.042 120.500 0.095 0.000 2.869 98 R HA 0.451 4.792 4.340 0.002 0.000 0.263 98 R C -1.076 175.336 176.300 0.187 0.000 1.066 98 R CA -1.014 55.164 56.100 0.131 0.000 0.960 98 R CB 0.461 30.839 30.300 0.131 0.000 1.221 98 R HN 0.442 nan 8.270 nan 0.000 0.474 99 M N 1.331 121.063 119.600 0.220 0.000 2.108 99 M HA 0.285 4.766 4.480 0.002 0.000 0.354 99 M C -0.278 176.219 176.300 0.328 0.000 1.229 99 M CA -0.392 55.069 55.300 0.268 0.000 1.081 99 M CB 1.182 33.951 32.600 0.282 0.000 1.606 99 M HN 0.382 nan 8.290 nan 0.000 0.467 100 W N 6.814 128.189 121.300 0.124 0.000 2.347 100 W HA 0.071 4.732 4.660 0.002 0.000 0.333 100 W C -1.991 174.596 176.519 0.113 0.000 1.383 100 W CA -1.001 56.410 57.345 0.111 0.000 1.283 100 W CB 0.910 30.427 29.460 0.094 0.000 1.253 100 W HN 0.475 nan 8.180 nan 0.000 0.563 101 P HA 0.118 nan 4.420 nan 0.000 0.262 101 P C -0.294 176.783 177.300 -0.372 0.000 1.304 101 P CA 0.618 63.582 63.100 -0.226 0.000 0.859 101 P CB 0.401 32.005 31.700 -0.160 0.000 1.310 102 L N -1.363 119.557 121.223 -0.505 0.000 2.303 102 L HA 0.391 4.732 4.340 0.002 0.000 0.266 102 L C 1.650 178.528 176.870 0.013 0.000 1.011 102 L CA -0.657 54.005 54.840 -0.297 0.000 0.818 102 L CB 1.354 43.204 42.059 -0.349 0.000 1.326 102 L HN -0.368 nan 8.230 nan 0.000 0.435 103 S N 0.549 116.261 115.700 0.020 0.000 2.368 103 S HA 0.100 4.571 4.470 0.002 0.000 0.224 103 S C 0.678 175.357 174.600 0.133 0.000 1.029 103 S CA 1.045 59.292 58.200 0.078 0.000 0.988 103 S CB -0.016 63.209 63.200 0.043 0.000 0.838 103 S HN 0.348 nan 8.310 nan 0.000 0.462 104 M N 2.304 121.977 119.600 0.122 0.000 2.188 104 M HA 0.395 4.877 4.480 0.002 0.000 0.357 104 M C -2.581 173.907 176.300 0.313 0.000 1.204 104 M CA -3.068 52.287 55.300 0.092 0.000 1.095 104 M CB 0.245 32.819 32.600 -0.043 0.000 1.604 104 M HN -0.036 nan 8.290 nan 0.000 0.464 105 P HA 0.423 nan 4.420 nan 0.000 0.278 105 P C -0.758 176.564 177.300 0.037 0.000 1.266 105 P CA -0.320 62.788 63.100 0.015 0.000 0.807 105 P CB 0.955 32.597 31.700 -0.095 0.000 1.094 106 S N -1.095 114.473 115.700 -0.220 0.000 2.855 106 S HA 0.445 4.916 4.470 0.002 0.000 0.308 106 S C -0.616 173.820 174.600 -0.274 0.000 1.077 106 S CA -0.574 57.475 58.200 -0.251 0.000 0.896 106 S CB -0.369 62.561 63.200 -0.450 0.000 1.339 106 S HN 0.348 nan 8.310 nan 0.000 0.602 107 Y N -0.518 119.740 120.300 -0.070 0.000 3.396 107 Y HA -0.127 4.424 4.550 0.003 0.000 0.214 107 Y C -0.183 175.651 175.900 -0.109 0.000 1.203 107 Y CA 0.114 58.158 58.100 -0.094 0.000 1.401 107 Y CB -2.049 36.326 38.460 -0.142 0.000 1.409 107 Y HN 0.460 nan 8.280 nan 0.000 0.594 108 I N -0.330 120.244 120.570 0.007 0.000 2.500 108 I HA 0.578 4.749 4.170 0.002 0.000 0.286 108 I C 0.246 176.323 176.117 -0.067 0.000 1.063 108 I CA -0.949 60.332 61.300 -0.031 0.000 1.062 108 I CB 1.627 39.594 38.000 -0.056 0.000 1.223 108 I HN 0.185 nan 8.210 nan 0.000 0.435 109 A N 4.292 127.079 122.820 -0.054 0.000 2.371 109 A HA 0.602 4.923 4.320 0.002 0.000 0.257 109 A C 0.571 178.084 177.584 -0.119 0.000 1.089 109 A CA -0.091 51.903 52.037 -0.072 0.000 0.794 109 A CB 0.340 19.317 19.000 -0.037 0.000 1.029 109 A HN 0.810 nan 8.150 nan 0.000 0.488 110 E N 0.667 120.780 120.200 -0.145 0.000 2.452 110 E HA 0.412 4.764 4.350 0.002 0.000 0.261 110 E C 1.224 177.765 176.600 -0.099 0.000 0.987 110 E CA 0.277 56.580 56.400 -0.163 0.000 0.926 110 E CB -0.450 29.157 29.700 -0.155 0.000 0.934 110 E HN 2.559 nan 8.360 nan 0.000 0.452 111 G N 1.622 110.368 108.800 -0.090 0.000 2.366 111 G HA2 -0.292 3.669 3.960 0.002 0.000 0.299 111 G HA3 -0.292 3.669 3.960 0.002 0.000 0.299 111 G C 0.371 175.247 174.900 -0.040 0.000 1.020 111 G CA 0.835 45.904 45.100 -0.052 0.000 1.026 111 G HN 1.010 nan 8.290 nan 0.000 0.512 112 Q N -0.671 119.102 119.800 -0.044 0.000 2.318 112 Q HA 0.345 4.686 4.340 0.002 0.000 0.222 112 Q C -0.458 175.533 176.000 -0.014 0.000 1.003 112 Q CA -0.699 55.086 55.803 -0.030 0.000 0.936 112 Q CB 0.538 29.256 28.738 -0.034 0.000 1.204 112 Q HN 0.173 nan 8.270 nan 0.000 0.524 113 D N 2.543 122.937 120.400 -0.011 0.000 2.483 113 D HA 0.179 4.820 4.640 0.002 0.000 0.220 113 D C -0.558 175.744 176.300 0.002 0.000 1.173 113 D CA 0.035 54.032 54.000 -0.005 0.000 0.964 113 D CB 0.122 40.914 40.800 -0.012 0.000 1.046 113 D HN 0.338 nan 8.370 nan 0.000 0.517 114 I N 1.949 122.534 120.570 0.026 0.000 2.308 114 I HA 0.060 4.231 4.170 0.002 0.000 0.293 114 I C 1.083 177.208 176.117 0.013 0.000 1.078 114 I CA -0.406 60.921 61.300 0.045 0.000 1.292 114 I CB 0.190 38.269 38.000 0.131 0.000 1.423 114 I HN 0.230 nan 8.210 nan 0.000 0.493 115 E N 6.595 126.781 120.200 -0.024 0.000 2.493 115 E HA 0.065 4.416 4.350 0.002 0.000 0.255 115 E C -0.443 176.072 176.600 -0.141 0.000 0.999 115 E CA -0.289 56.068 56.400 -0.072 0.000 0.934 115 E CB 0.604 30.261 29.700 -0.071 0.000 0.940 115 E HN 0.436 nan 8.360 nan 0.000 0.473 116 L N 3.167 124.264 121.223 -0.210 0.000 2.467 116 L HA 0.129 4.471 4.340 0.002 0.000 0.270 116 L C 0.692 177.352 176.870 -0.350 0.000 1.205 116 L CA -0.378 54.232 54.840 -0.383 0.000 0.828 116 L CB 0.403 42.248 42.059 -0.357 0.000 1.101 116 L HN 0.642 nan 8.230 nan 0.000 0.479 117 A N 2.919 125.481 122.820 -0.430 0.000 2.546 117 A HA 0.141 4.462 4.320 0.002 0.000 0.243 117 A C -0.151 177.054 177.584 -0.632 0.000 1.063 117 A CA -0.165 51.570 52.037 -0.503 0.000 0.757 117 A CB 0.023 18.733 19.000 -0.484 0.000 0.991 117 A HN 0.629 nan 8.150 nan 0.000 0.503 118 Q N 1.546 120.956 119.800 -0.650 0.000 2.325 118 Q HA 0.366 4.707 4.340 0.002 0.000 0.262 118 Q C -1.390 174.282 176.000 -0.546 0.000 0.968 118 Q CA -0.072 55.452 55.803 -0.466 0.000 0.877 118 Q CB 1.232 29.824 28.738 -0.244 0.000 1.253 118 Q HN 0.750 nan 8.270 nan 0.000 0.448 119 Y N 0.327 120.607 120.300 -0.033 0.000 2.720 119 Y HA 0.350 4.902 4.550 0.002 0.000 0.268 119 Y C 1.286 177.182 175.900 -0.007 0.000 1.142 119 Y CA 0.119 58.212 58.100 -0.010 0.000 1.193 119 Y CB 0.496 38.968 38.460 0.019 0.000 1.176 119 Y HN 0.897 nan 8.280 nan 0.000 0.542 120 G N 0.899 109.741 108.800 0.069 0.000 2.598 120 G HA2 -0.340 3.621 3.960 0.002 0.000 0.244 120 G HA3 -0.340 3.621 3.960 0.002 0.000 0.244 120 G C 0.950 175.858 174.900 0.015 0.000 1.302 120 G CA 0.437 45.559 45.100 0.036 0.000 0.903 120 G HN 0.501 nan 8.290 nan 0.000 0.575 121 T N -2.203 112.345 114.554 -0.009 0.000 3.023 121 T HA 0.530 4.881 4.350 0.002 0.000 0.253 121 T C 1.457 176.111 174.700 -0.078 0.000 1.038 121 T CA 1.224 63.294 62.100 -0.050 0.000 0.962 121 T CB -0.241 68.595 68.868 -0.053 0.000 1.018 121 T HN 2.018 nan 8.240 nan 0.000 0.521 122 S N 1.979 117.646 115.700 -0.056 0.000 2.589 122 S HA 0.200 4.671 4.470 0.002 0.000 0.265 122 S C 1.094 175.598 174.600 -0.159 0.000 1.342 122 S CA -0.534 57.608 58.200 -0.098 0.000 1.005 122 S CB 0.380 63.544 63.200 -0.061 0.000 0.909 122 S HN 0.186 nan 8.310 nan 0.000 0.555 123 N N 1.522 120.035 118.700 -0.311 0.000 2.060 123 N HA -0.122 4.619 4.740 0.002 0.000 0.195 123 N C 1.784 177.032 175.510 -0.436 0.000 1.028 123 N CA 2.156 54.852 53.050 -0.590 0.000 0.861 123 N CB -1.458 36.105 38.487 -1.538 0.000 1.029 123 N HN 0.788 nan 8.380 nan 0.000 0.428 124 T N -0.173 114.243 114.554 -0.230 0.000 2.674 124 T HA -0.071 4.280 4.350 0.002 0.000 0.265 124 T C 1.934 176.757 174.700 0.205 0.000 1.039 124 T CA 1.495 63.682 62.100 0.144 0.000 1.150 124 T CB -0.915 68.044 68.868 0.152 0.000 0.864 124 T HN 0.427 nan 8.240 nan 0.000 0.427 125 G N 1.469 110.336 108.800 0.112 0.000 2.459 125 G HA2 -0.263 3.698 3.960 0.002 0.000 0.217 125 G HA3 -0.263 3.698 3.960 0.002 0.000 0.217 125 G C 1.724 176.751 174.900 0.213 0.000 1.183 125 G CA 0.665 45.870 45.100 0.174 0.000 0.776 125 G HN 0.413 nan 8.290 nan 0.000 0.552 126 R N -0.885 119.687 120.500 0.120 0.000 2.096 126 R HA 0.007 4.349 4.340 0.002 0.000 0.235 126 R C 2.306 178.754 176.300 0.246 0.000 1.127 126 R CA 1.168 57.309 56.100 0.069 0.000 0.968 126 R CB -0.473 29.706 30.300 -0.202 0.000 0.861 126 R HN 0.447 nan 8.270 nan 0.000 0.440 127 F N 1.906 122.021 119.950 0.275 0.000 2.134 127 F HA -0.156 4.372 4.527 0.002 0.000 0.299 127 F C 1.858 177.826 175.800 0.280 0.000 1.097 127 F CA 1.500 59.720 58.000 0.368 0.000 1.264 127 F CB 0.088 39.339 39.000 0.419 0.000 1.001 127 F HN -0.201 nan 8.300 nan 0.000 0.479 128 K N -0.547 120.066 120.400 0.354 0.000 2.097 128 K HA -0.115 4.206 4.320 0.002 0.000 0.205 128 K C 1.952 178.705 176.600 0.255 0.000 1.050 128 K CA 1.815 58.253 56.287 0.252 0.000 0.938 128 K CB -0.469 32.070 32.500 0.064 0.000 0.718 128 K HN 0.241 nan 8.250 nan 0.000 0.442 129 T N 1.734 116.444 114.554 0.260 0.000 2.904 129 T HA -0.084 4.267 4.350 0.002 0.000 0.267 129 T C 1.630 176.348 174.700 0.029 0.000 1.059 129 T CA 0.662 62.841 62.100 0.131 0.000 1.137 129 T CB -0.057 68.854 68.868 0.071 0.000 0.879 129 T HN 0.072 nan 8.240 nan 0.000 0.467 130 L N 0.621 121.863 121.223 0.032 0.000 2.109 130 L HA 0.050 4.392 4.340 0.002 0.000 0.207 130 L C 2.063 178.917 176.870 -0.026 0.000 1.086 130 L CA 1.540 56.382 54.840 0.003 0.000 0.760 130 L CB -0.887 41.209 42.059 0.061 0.000 0.910 130 L HN 0.300 nan 8.230 nan 0.000 0.437 131 Y N 0.388 120.558 120.300 -0.216 0.000 2.274 131 Y HA -0.190 4.361 4.550 0.002 0.000 0.290 131 Y C 2.493 178.389 175.900 -0.005 0.000 1.145 131 Y CA 1.681 59.669 58.100 -0.186 0.000 1.203 131 Y CB -0.225 38.069 38.460 -0.278 0.000 0.984 131 Y HN 0.167 nan 8.280 nan 0.000 0.533 132 R N -0.131 120.288 120.500 -0.134 0.000 2.093 132 R HA -0.101 4.240 4.340 0.002 0.000 0.224 132 R C 2.174 178.439 176.300 -0.058 0.000 1.101 132 R CA 1.209 57.217 56.100 -0.152 0.000 0.979 132 R CB -0.283 29.849 30.300 -0.279 0.000 0.877 132 R HN 0.277 nan 8.270 nan 0.000 0.441 133 E N 0.351 120.506 120.200 -0.076 0.000 2.058 133 E HA -0.150 4.201 4.350 0.002 0.000 0.194 133 E C 1.917 178.491 176.600 -0.043 0.000 0.997 133 E CA 1.881 58.256 56.400 -0.042 0.000 0.801 133 E CB -0.562 29.113 29.700 -0.041 0.000 0.746 133 E HN 0.321 nan 8.360 nan 0.000 0.450 134 G N 0.848 109.600 108.800 -0.080 0.000 2.491 134 G HA2 -0.270 3.691 3.960 0.002 0.000 0.218 134 G HA3 -0.270 3.691 3.960 0.002 0.000 0.218 134 G C 1.623 176.417 174.900 -0.178 0.000 1.180 134 G CA 1.209 46.232 45.100 -0.129 0.000 0.774 134 G HN 0.318 nan 8.290 nan 0.000 0.562 135 L N 0.347 121.485 121.223 -0.140 0.000 2.042 135 L HA -0.113 4.228 4.340 0.002 0.000 0.210 135 L C 2.823 179.726 176.870 0.054 0.000 1.076 135 L CA 1.755 56.596 54.840 0.002 0.000 0.749 135 L CB -0.445 41.671 42.059 0.095 0.000 0.893 135 L HN 0.250 nan 8.230 nan 0.000 0.432 136 K N 0.413 120.903 120.400 0.150 0.000 2.032 136 K HA -0.205 4.116 4.320 0.002 0.000 0.209 136 K C 1.879 178.481 176.600 0.003 0.000 1.048 136 K CA 1.797 58.174 56.287 0.149 0.000 0.927 136 K CB -0.051 32.585 32.500 0.227 0.000 0.712 136 K HN 0.308 nan 8.250 nan 0.000 0.441 137 N N 0.732 119.398 118.700 -0.057 0.000 2.309 137 N HA -0.091 4.651 4.740 0.002 0.000 0.182 137 N C 1.749 177.147 175.510 -0.186 0.000 1.018 137 N CA 0.916 53.909 53.050 -0.095 0.000 0.876 137 N CB -0.052 38.384 38.487 -0.086 0.000 0.972 137 N HN 0.288 nan 8.380 nan 0.000 0.434 138 R N -0.676 119.596 120.500 -0.379 0.000 2.080 138 R HA 0.036 4.377 4.340 0.002 0.000 0.222 138 R C 0.790 176.733 176.300 -0.596 0.000 1.107 138 R CA 1.013 56.687 56.100 -0.710 0.000 0.980 138 R CB 0.021 29.438 30.300 -1.471 0.000 0.879 138 R HN 0.306 nan 8.270 nan 0.000 0.439 139 Y N -0.999 119.271 120.300 -0.049 0.000 2.527 139 Y HA 0.396 4.947 4.550 0.002 0.000 0.247 139 Y C 0.531 176.397 175.900 -0.058 0.000 1.138 139 Y CA -0.043 58.037 58.100 -0.033 0.000 1.228 139 Y CB 1.181 39.611 38.460 -0.050 0.000 1.252 139 Y HN 0.163 nan 8.280 nan 0.000 0.531 140 G N 0.812 109.640 108.800 0.046 0.000 2.777 140 G HA2 0.065 4.026 3.960 0.002 0.000 0.686 140 G HA3 0.065 4.026 3.960 0.002 0.000 0.686 140 G C 0.670 175.535 174.900 -0.058 0.000 1.177 140 G CA -0.360 44.739 45.100 -0.001 0.000 0.775 140 G HN 0.534 nan 8.290 nan 0.000 0.613 141 A N 1.499 124.297 122.820 -0.037 0.000 1.930 141 A HA 0.201 4.523 4.320 0.002 0.000 0.217 141 A C 2.578 180.073 177.584 -0.149 0.000 1.175 141 A CA 2.413 54.414 52.037 -0.059 0.000 0.627 141 A CB -0.245 18.838 19.000 0.139 0.000 0.815 141 A HN 1.826 nan 8.150 nan 0.000 0.443 142 L N -0.173 120.976 121.223 -0.122 0.000 1.990 142 L HA -0.218 4.123 4.340 0.002 0.000 0.213 142 L C 2.563 179.400 176.870 -0.054 0.000 1.072 142 L CA 2.720 57.455 54.840 -0.175 0.000 0.755 142 L CB -0.454 41.386 42.059 -0.364 0.000 0.889 142 L HN 0.596 nan 8.230 nan 0.000 0.432 143 M N -1.547 118.044 119.600 -0.014 0.000 2.202 143 M HA -0.236 4.245 4.480 0.002 0.000 0.262 143 M C 1.671 178.021 176.300 0.083 0.000 1.063 143 M CA 1.643 57.022 55.300 0.131 0.000 1.097 143 M CB -0.282 32.324 32.600 0.010 0.000 1.382 143 M HN 0.372 nan 8.290 nan 0.000 0.413 144 Q N 0.284 119.987 119.800 -0.161 0.000 2.488 144 Q HA -0.033 4.308 4.340 0.002 0.000 0.211 144 Q C 1.676 177.667 176.000 -0.015 0.000 0.967 144 Q CA 1.672 57.321 55.803 -0.258 0.000 0.926 144 Q CB -0.356 27.545 28.738 -1.396 0.000 0.992 144 Q HN 0.771 nan 8.270 nan 0.000 0.506 145 T N -3.319 111.281 114.554 0.077 0.000 3.105 145 T HA 0.286 4.637 4.350 0.002 0.000 0.253 145 T C 0.835 175.632 174.700 0.160 0.000 1.047 145 T CA -0.279 61.905 62.100 0.139 0.000 0.944 145 T CB -0.048 68.897 68.868 0.128 0.000 1.016 145 T HN -0.020 nan 8.240 nan 0.000 0.544 146 I N 3.739 124.419 120.570 0.185 0.000 2.618 146 I HA 0.207 4.379 4.170 0.002 0.000 0.284 146 I C 0.724 176.861 176.117 0.034 0.000 1.146 146 I CA -0.205 61.173 61.300 0.130 0.000 1.425 146 I CB 0.689 38.777 38.000 0.147 0.000 1.383 146 I HN 0.377 nan 8.210 nan 0.000 0.562 147 S N 4.418 120.145 115.700 0.046 0.000 2.664 147 S HA 0.952 5.423 4.470 0.002 0.000 0.304 147 S C -0.248 174.349 174.600 -0.005 0.000 1.099 147 S CA -0.494 57.709 58.200 0.005 0.000 1.003 147 S CB 2.320 65.562 63.200 0.070 0.000 1.092 147 S HN 0.838 nan 8.310 nan 0.000 0.525 148 G N -0.502 108.281 108.800 -0.028 0.000 2.706 148 G HA2 0.607 4.568 3.960 0.002 0.000 0.307 148 G HA3 0.607 4.568 3.960 0.002 0.000 0.307 148 G C -1.927 172.992 174.900 0.032 0.000 1.307 148 G CA -0.628 44.488 45.100 0.026 0.000 0.790 148 G HN 0.969 nan 8.290 nan 0.000 0.503 149 V N 0.615 120.606 119.914 0.128 0.000 2.588 149 V HA 0.479 4.600 4.120 0.002 0.000 0.304 149 V C -0.899 175.399 176.094 0.339 0.000 1.042 149 V CA -0.683 61.709 62.300 0.154 0.000 0.877 149 V CB 1.445 33.362 31.823 0.157 0.000 0.996 149 V HN 0.746 nan 8.190 nan 0.000 0.425 150 H N 3.656 122.822 119.070 0.160 0.000 2.457 150 H HA 0.478 5.035 4.556 0.002 0.000 0.335 150 H C -1.499 173.976 175.328 0.246 0.000 1.115 150 H CA -0.603 55.555 56.048 0.184 0.000 1.219 150 H CB 2.121 31.973 29.762 0.149 0.000 1.471 150 H HN 0.680 nan 8.280 nan 0.000 0.491 151 Y N 3.467 123.914 120.300 0.245 0.000 2.328 151 Y HA 0.260 4.811 4.550 0.002 0.000 0.336 151 Y C -1.080 174.943 175.900 0.205 0.000 0.960 151 Y CA -0.874 57.345 58.100 0.200 0.000 1.134 151 Y CB 0.801 39.369 38.460 0.181 0.000 1.166 151 Y HN 0.601 nan 8.280 nan 0.000 0.464 152 N N 6.946 125.472 118.700 -0.290 0.000 2.372 152 N HA 0.365 5.106 4.740 0.002 0.000 0.291 152 N C -1.957 173.354 175.510 -0.332 0.000 1.024 152 N CA -0.371 52.586 53.050 -0.155 0.000 0.873 152 N CB 2.286 40.719 38.487 -0.090 0.000 1.206 152 N HN 0.656 nan 8.380 nan 0.000 0.486 153 F N 1.297 121.085 119.950 -0.270 0.000 2.581 153 F HA 0.477 5.005 4.527 0.002 0.000 0.311 153 F C -1.087 174.696 175.800 -0.027 0.000 1.113 153 F CA -0.521 57.333 58.000 -0.242 0.000 0.935 153 F CB 1.429 40.319 39.000 -0.183 0.000 1.232 153 F HN 0.425 nan 8.300 nan 0.000 0.445 154 S N 5.569 120.723 115.700 -0.909 0.000 2.541 154 S HA 0.732 5.203 4.470 0.002 0.000 0.271 154 S C -1.516 172.676 174.600 -0.679 0.000 1.133 154 S CA -0.932 56.956 58.200 -0.520 0.000 0.876 154 S CB 1.681 64.828 63.200 -0.088 0.000 1.105 154 S HN 0.817 nan 8.310 nan 0.000 0.470 155 L N 2.726 123.796 121.223 -0.256 0.000 2.375 155 L HA 0.522 4.863 4.340 0.002 0.000 0.271 155 L C -1.898 174.914 176.870 -0.097 0.000 1.107 155 L CA -2.105 52.546 54.840 -0.315 0.000 0.806 155 L CB 0.841 42.568 42.059 -0.555 0.000 1.146 155 L HN 0.544 nan 8.230 nan 0.000 0.447 156 P HA 0.031 nan 4.420 nan 0.000 0.272 156 P C 0.392 177.753 177.300 0.103 0.000 1.230 156 P CA -0.503 62.602 63.100 0.008 0.000 0.788 156 P CB 0.694 32.392 31.700 -0.003 0.000 0.949 157 M N 2.283 121.981 119.600 0.164 0.000 2.106 157 M HA -0.191 4.290 4.480 0.002 0.000 0.259 157 M C 2.159 178.569 176.300 0.184 0.000 1.068 157 M CA 2.233 57.677 55.300 0.240 0.000 1.100 157 M CB -1.936 30.764 32.600 0.167 0.000 1.351 157 M HN 0.552 nan 8.290 nan 0.000 0.404 158 A N -0.638 122.246 122.820 0.107 0.000 1.929 158 A HA -0.299 4.023 4.320 0.002 0.000 0.221 158 A C 2.185 179.808 177.584 0.065 0.000 1.211 158 A CA 2.352 54.435 52.037 0.076 0.000 0.657 158 A CB -1.492 17.539 19.000 0.052 0.000 0.827 158 A HN 0.565 nan 8.150 nan 0.000 0.462 159 F N -0.948 118.915 119.950 -0.146 0.000 2.095 159 F HA -0.206 4.322 4.527 0.002 0.000 0.298 159 F C 2.031 177.676 175.800 -0.258 0.000 1.104 159 F CA 2.086 59.922 58.000 -0.274 0.000 1.232 159 F CB -0.476 38.171 39.000 -0.588 0.000 0.987 159 F HN 0.429 nan 8.300 nan 0.000 0.475 160 W N 0.351 121.729 121.300 0.131 0.000 2.436 160 W HA -0.068 4.593 4.660 0.002 0.000 0.284 160 W C 2.050 178.530 176.519 -0.066 0.000 1.225 160 W CA 0.579 57.915 57.345 -0.015 0.000 1.271 160 W CB -0.778 28.711 29.460 0.047 0.000 1.114 160 W HN -0.018 nan 8.180 nan 0.000 0.559 161 Q N 0.142 120.040 119.800 0.164 0.000 2.518 161 Q HA 0.180 4.521 4.340 0.002 0.000 0.217 161 Q C 0.385 176.417 176.000 0.052 0.000 0.974 161 Q CA 0.268 56.130 55.803 0.099 0.000 0.971 161 Q CB -0.239 28.554 28.738 0.092 0.000 0.988 161 Q HN 0.187 nan 8.270 nan 0.000 0.536 174 E N 1.240 121.408 120.200 -0.053 0.000 2.409 174 E HA -0.061 4.290 4.350 0.002 0.000 0.198 174 E C 1.501 178.053 176.600 -0.080 0.000 1.024 174 E CA 1.499 57.878 56.400 -0.036 0.000 0.861 174 E CB 0.035 29.754 29.700 0.033 0.000 0.788 174 E HN 0.324 nan 8.360 nan 0.000 0.521 175 K N -0.739 119.583 120.400 -0.130 0.000 2.211 175 K HA 0.064 4.386 4.320 0.002 0.000 0.201 175 K C 2.140 178.492 176.600 -0.414 0.000 1.052 175 K CA 0.887 57.070 56.287 -0.174 0.000 0.973 175 K CB -0.664 31.770 32.500 -0.110 0.000 0.766 175 K HN 0.463 nan 8.250 nan 0.000 0.466 176 I N 0.731 120.960 120.570 -0.569 0.000 2.179 176 I HA -0.176 3.995 4.170 0.002 0.000 0.242 176 I C 2.593 178.295 176.117 -0.691 0.000 1.088 176 I CA 1.947 62.601 61.300 -1.077 0.000 1.357 176 I CB -1.198 36.351 38.000 -0.752 0.000 1.051 176 I HN 0.470 nan 8.210 nan 0.000 0.409 177 S N 0.355 115.867 115.700 -0.314 0.000 2.359 177 S HA -0.189 4.282 4.470 0.002 0.000 0.224 177 S C 2.331 176.897 174.600 -0.057 0.000 1.035 177 S CA 1.440 59.538 58.200 -0.171 0.000 1.018 177 S CB -0.714 62.441 63.200 -0.075 0.000 0.876 177 S HN 0.680 nan 8.310 nan 0.000 0.448 178 A N 1.367 124.187 122.820 -0.001 0.000 1.940 178 A HA 0.027 4.348 4.320 0.002 0.000 0.219 178 A C 2.312 179.931 177.584 0.058 0.000 1.176 178 A CA 1.790 53.902 52.037 0.124 0.000 0.631 178 A CB -1.361 17.666 19.000 0.045 0.000 0.814 178 A HN 0.532 nan 8.150 nan 0.000 0.446 179 G N -1.961 106.745 108.800 -0.158 0.000 2.408 179 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 179 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 179 G C 1.402 176.304 174.900 0.003 0.000 1.150 179 G CA 1.107 46.164 45.100 -0.071 0.000 0.776 179 G HN 0.529 nan 8.290 nan 0.000 0.542 180 Y N -0.358 119.897 120.300 -0.076 0.000 2.373 180 Y HA 0.166 4.717 4.550 0.002 0.000 0.293 180 Y C 2.301 178.116 175.900 -0.141 0.000 1.129 180 Y CA 0.032 58.080 58.100 -0.087 0.000 1.226 180 Y CB -0.297 38.020 38.460 -0.238 0.000 1.000 180 Y HN 0.163 nan 8.280 nan 0.000 0.549 181 F N -0.343 119.678 119.950 0.119 0.000 2.234 181 F HA -0.104 4.424 4.527 0.002 0.000 0.299 181 F C 2.529 178.384 175.800 0.093 0.000 1.087 181 F CA 1.086 59.141 58.000 0.090 0.000 1.340 181 F CB -0.540 38.501 39.000 0.069 0.000 1.031 181 F HN -0.085 nan 8.300 nan 0.000 0.500 182 R N 0.365 121.013 120.500 0.247 0.000 2.091 182 R HA -0.148 4.193 4.340 0.002 0.000 0.238 182 R C 2.101 178.485 176.300 0.141 0.000 1.136 182 R CA 1.667 57.860 56.100 0.156 0.000 0.959 182 R CB -0.571 29.789 30.300 0.100 0.000 0.856 182 R HN 0.175 nan 8.270 nan 0.000 0.437 183 V N 1.317 121.320 119.914 0.147 0.000 2.295 183 V HA -0.266 3.856 4.120 0.002 0.000 0.246 183 V C 2.398 178.587 176.094 0.159 0.000 1.049 183 V CA 1.958 64.332 62.300 0.124 0.000 1.024 183 V CB -0.348 31.581 31.823 0.177 0.000 0.648 183 V HN 0.323 nan 8.190 nan 0.000 0.447 184 I N -0.555 120.104 120.570 0.149 0.000 2.127 184 I HA -0.298 3.873 4.170 0.002 0.000 0.241 184 I C 2.757 179.042 176.117 0.280 0.000 1.075 184 I CA 1.770 63.154 61.300 0.140 0.000 1.334 184 I CB -0.448 37.534 38.000 -0.031 0.000 1.040 184 I HN 0.189 nan 8.210 nan 0.000 0.405 185 R N 0.630 121.271 120.500 0.236 0.000 2.103 185 R HA -0.181 4.160 4.340 0.002 0.000 0.242 185 R C 2.135 178.593 176.300 0.263 0.000 1.142 185 R CA 1.736 57.975 56.100 0.231 0.000 0.960 185 R CB -0.348 30.060 30.300 0.180 0.000 0.858 185 R HN 0.403 nan 8.270 nan 0.000 0.439 186 N N -0.401 118.453 118.700 0.256 0.000 2.244 186 N HA -0.182 4.559 4.740 0.002 0.000 0.183 186 N C 1.447 177.209 175.510 0.421 0.000 1.016 186 N CA 0.990 54.245 53.050 0.342 0.000 0.866 186 N CB -0.221 38.422 38.487 0.261 0.000 0.980 186 N HN 0.298 nan 8.380 nan 0.000 0.430 187 Y N 0.285 120.735 120.300 0.250 0.000 2.293 187 Y HA -0.162 4.389 4.550 0.002 0.000 0.291 187 Y C 1.784 177.898 175.900 0.356 0.000 1.137 187 Y CA 1.298 59.573 58.100 0.293 0.000 1.202 187 Y CB -0.310 38.248 38.460 0.164 0.000 0.990 187 Y HN -0.014 nan 8.280 nan 0.000 0.537 188 Y N -0.025 120.473 120.300 0.331 0.000 2.200 188 Y HA -0.177 4.374 4.550 0.002 0.000 0.290 188 Y C 2.501 178.593 175.900 0.321 0.000 1.137 188 Y CA 1.868 60.155 58.100 0.312 0.000 1.163 188 Y CB -0.240 38.317 38.460 0.162 0.000 0.988 188 Y HN -0.027 nan 8.280 nan 0.000 0.518 189 R N -1.573 119.025 120.500 0.164 0.000 2.115 189 R HA -0.043 4.299 4.340 0.002 0.000 0.226 189 R C 0.593 176.640 176.300 -0.421 0.000 1.100 189 R CA 1.373 57.307 56.100 -0.278 0.000 0.980 189 R CB -0.102 29.665 30.300 -0.889 0.000 0.875 189 R HN 0.277 nan 8.270 nan 0.000 0.445 190 F N -2.654 117.362 119.950 0.110 0.000 2.798 190 F HA 0.336 4.865 4.527 0.002 0.000 0.328 190 F C 1.714 176.938 175.800 -0.961 0.000 1.098 190 F CA -0.401 57.396 58.000 -0.338 0.000 1.172 190 F CB 0.448 39.422 39.000 -0.043 0.000 1.072 190 F HN -0.058 nan 8.300 nan 0.000 0.555 191 G N 0.818 109.258 108.800 -0.600 0.000 2.848 191 G HA2 -0.159 3.802 3.960 0.002 0.000 0.208 191 G HA3 -0.159 3.802 3.960 0.002 0.000 0.208 191 G C 1.277 175.317 174.900 -1.434 0.000 1.152 191 G CA 0.239 44.800 45.100 -0.899 0.000 0.789 191 G HN 0.594 nan 8.290 nan 0.000 0.531 192 W N 0.127 120.452 121.300 -1.625 0.000 2.424 192 W HA -0.068 4.594 4.660 0.003 0.000 0.264 192 W C 1.484 177.633 176.519 -0.617 0.000 1.229 192 W CA 0.468 56.965 57.345 -1.414 0.000 1.208 192 W CB -1.063 27.736 29.460 -1.103 0.000 1.127 192 W HN 0.089 nan 8.180 nan 0.000 0.588 193 V N 2.409 121.708 119.914 -1.026 0.000 2.490 193 V HA -0.282 3.839 4.120 0.002 0.000 0.250 193 V C 2.173 178.036 176.094 -0.383 0.000 1.061 193 V CA 1.855 63.799 62.300 -0.593 0.000 1.064 193 V CB -0.346 30.990 31.823 -0.812 0.000 0.670 193 V HN 0.147 nan 8.190 nan 0.000 0.461 194 I N 1.160 121.495 120.570 -0.392 0.000 2.113 194 I HA -0.101 4.071 4.170 0.002 0.000 0.238 194 I C 0.072 176.137 176.117 -0.086 0.000 1.070 194 I CA 1.928 63.130 61.300 -0.164 0.000 1.332 194 I CB -1.587 36.467 38.000 0.091 0.000 1.044 194 I HN 0.345 nan 8.210 nan 0.000 0.402 195 P HA -0.236 nan 4.420 nan 0.000 0.218 195 P C 1.535 178.824 177.300 -0.020 0.000 1.148 195 P CA 1.666 64.807 63.100 0.069 0.000 0.822 195 P CB -0.218 31.585 31.700 0.171 0.000 0.784 196 Y N 1.256 121.474 120.300 -0.137 0.000 2.097 196 Y HA -0.184 4.368 4.550 0.002 0.000 0.282 196 Y C 2.386 178.056 175.900 -0.384 0.000 1.152 196 Y CA 1.657 59.654 58.100 -0.172 0.000 1.136 196 Y CB -1.156 37.260 38.460 -0.074 0.000 0.975 196 Y HN -0.247 nan 8.280 nan 0.000 0.498 197 L N -1.784 119.040 121.223 -0.665 0.000 2.109 197 L HA -0.139 4.202 4.340 0.002 0.000 0.207 197 L C 1.181 177.361 176.870 -1.150 0.000 1.086 197 L CA 1.079 55.209 54.840 -1.183 0.000 0.760 197 L CB -0.298 40.663 42.059 -1.831 0.000 0.910 197 L HN 0.184 nan 8.230 nan 0.000 0.437 198 F N -0.989 118.660 119.950 -0.501 0.000 2.798 198 F HA 0.338 4.867 4.527 0.002 0.000 0.328 198 F C 1.467 177.223 175.800 -0.073 0.000 1.098 198 F CA -1.008 56.663 58.000 -0.548 0.000 1.172 198 F CB -0.720 37.989 39.000 -0.484 0.000 1.072 198 F HN -0.172 nan 8.300 nan 0.000 0.555 199 G N 0.745 109.589 108.800 0.073 0.000 2.414 199 G HA2 0.347 4.309 3.960 0.002 0.000 0.236 199 G HA3 0.347 4.309 3.960 0.002 0.000 0.236 199 G C 0.297 175.301 174.900 0.172 0.000 1.293 199 G CA 0.441 45.619 45.100 0.130 0.000 0.869 199 G HN 0.394 nan 8.290 nan 0.000 0.556 200 A N 1.068 123.977 122.820 0.148 0.000 2.897 200 A HA 0.552 4.873 4.320 0.002 0.000 0.230 200 A C 0.513 178.109 177.584 0.020 0.000 0.896 200 A CA 0.308 52.402 52.037 0.094 0.000 1.114 200 A CB 0.086 19.129 19.000 0.072 0.000 1.230 200 A HN 1.515 nan 8.150 nan 0.000 0.481 201 S N -0.313 115.415 115.700 0.046 0.000 2.407 201 S HA 0.352 4.824 4.470 0.002 0.000 0.166 201 S C -2.142 172.496 174.600 0.064 0.000 1.445 201 S CA -0.655 57.564 58.200 0.032 0.000 1.260 201 S CB 0.788 64.005 63.200 0.028 0.000 1.401 201 S HN 0.215 nan 8.310 nan 0.000 0.379 202 P HA 0.267 nan 4.420 nan 0.000 0.241 202 P C 0.403 177.811 177.300 0.180 0.000 1.191 202 P CA 0.434 63.601 63.100 0.112 0.000 0.771 202 P CB 0.133 31.884 31.700 0.083 0.000 0.929 203 A N -0.265 122.643 122.820 0.147 0.000 2.469 203 A HA 0.794 5.115 4.320 0.002 0.000 0.299 203 A C -1.155 176.514 177.584 0.142 0.000 1.098 203 A CA -0.838 51.323 52.037 0.208 0.000 0.737 203 A CB 1.457 20.538 19.000 0.135 0.000 1.312 203 A HN 0.063 nan 8.150 nan 0.000 0.414 204 I N 0.341 121.011 120.570 0.167 0.000 2.692 204 I HA 0.384 4.555 4.170 0.002 0.000 0.293 204 I C 0.132 176.328 176.117 0.132 0.000 1.200 204 I CA -0.296 61.040 61.300 0.060 0.000 1.036 204 I CB 2.224 40.228 38.000 0.007 0.000 1.258 204 I HN 0.779 nan 8.210 nan 0.000 0.421 205 S N 3.475 119.267 115.700 0.153 0.000 2.576 205 S HA 0.098 4.569 4.470 0.002 0.000 0.276 205 S C 1.374 176.123 174.600 0.248 0.000 1.339 205 S CA 0.321 58.647 58.200 0.210 0.000 1.039 205 S CB 1.291 64.609 63.200 0.197 0.000 0.902 205 S HN 0.769 nan 8.310 nan 0.000 0.516 206 S N 3.524 119.370 115.700 0.243 0.000 2.400 206 S HA -0.133 4.338 4.470 0.002 0.000 0.232 206 S C 1.891 176.509 174.600 0.029 0.000 1.025 206 S CA 1.426 59.727 58.200 0.168 0.000 0.993 206 S CB -1.108 62.278 63.200 0.310 0.000 0.808 206 S HN 0.751 nan 8.310 nan 0.000 0.478 207 S N 1.592 117.320 115.700 0.047 0.000 2.423 207 S HA -0.079 4.392 4.470 0.002 0.000 0.238 207 S C 0.826 175.306 174.600 -0.201 0.000 1.028 207 S CA 1.348 59.490 58.200 -0.095 0.000 1.000 207 S CB -0.640 62.462 63.200 -0.163 0.000 0.797 207 S HN 0.649 nan 8.310 nan 0.000 0.487 208 F N 1.377 121.275 119.950 -0.087 0.000 2.676 208 F HA 0.417 4.945 4.527 0.002 0.000 0.300 208 F C 0.500 176.210 175.800 -0.150 0.000 1.160 208 F CA -0.035 57.910 58.000 -0.092 0.000 1.401 208 F CB -0.429 38.533 39.000 -0.063 0.000 1.037 208 F HN 0.042 nan 8.300 nan 0.000 0.522 216 L N 3.957 125.223 121.223 0.072 0.000 2.399 216 L HA 0.506 4.847 4.340 0.002 0.000 0.266 216 L C -2.107 174.689 176.870 -0.124 0.000 1.114 216 L CA -2.055 52.725 54.840 -0.099 0.000 0.804 216 L CB 0.289 42.138 42.059 -0.350 0.000 1.146 216 L HN 0.264 nan 8.230 nan 0.000 0.451 217 P HA 0.057 nan 4.420 nan 0.000 0.232 217 P C -0.482 176.726 177.300 -0.152 0.000 1.738 217 P CA -0.098 62.937 63.100 -0.108 0.000 0.948 217 P CB -0.570 31.075 31.700 -0.092 0.000 1.943 218 F N 1.261 121.202 119.950 -0.016 0.000 2.595 218 F HA 0.019 4.547 4.527 0.002 0.000 0.359 218 F C 1.561 177.285 175.800 -0.126 0.000 1.147 218 F CA 0.600 58.581 58.000 -0.033 0.000 1.341 218 F CB 0.388 39.471 39.000 0.139 0.000 1.104 218 F HN 0.080 nan 8.300 nan 0.000 0.603 219 E N 1.379 121.472 120.200 -0.178 0.000 2.248 219 E HA 0.527 4.878 4.350 0.002 0.000 0.272 219 E C -0.143 176.310 176.600 -0.245 0.000 1.008 219 E CA -0.649 55.551 56.400 -0.335 0.000 0.856 219 E CB 1.176 30.395 29.700 -0.801 0.000 1.120 219 E HN 0.515 nan 8.360 nan 0.000 0.397 220 K N 0.428 120.715 120.400 -0.189 0.000 2.259 220 K HA 0.522 4.843 4.320 0.002 0.000 0.252 220 K C 0.036 176.586 176.600 -0.083 0.000 0.936 220 K CA -0.870 55.243 56.287 -0.291 0.000 0.810 220 K CB 0.995 33.235 32.500 -0.433 0.000 1.143 220 K HN 0.600 nan 8.250 nan 0.000 0.427 221 T N -1.705 112.823 114.554 -0.043 0.000 2.928 221 T HA 0.516 4.868 4.350 0.002 0.000 0.284 221 T C 1.506 176.181 174.700 -0.041 0.000 1.008 221 T CA 0.369 62.478 62.100 0.015 0.000 1.057 221 T CB 1.375 70.266 68.868 0.038 0.000 1.018 221 T HN 0.912 nan 8.240 nan 0.000 0.493 222 E N 1.442 121.632 120.200 -0.016 0.000 2.086 222 E HA -0.220 4.131 4.350 0.002 0.000 0.200 222 E C 2.391 178.979 176.600 -0.020 0.000 1.012 222 E CA 2.280 58.669 56.400 -0.018 0.000 0.812 222 E CB -1.405 28.292 29.700 -0.004 0.000 0.743 222 E HN 0.930 nan 8.360 nan 0.000 0.453 223 S N -0.652 115.043 115.700 -0.010 0.000 2.413 223 S HA 0.033 4.504 4.470 0.002 0.000 0.237 223 S C 1.913 176.503 174.600 -0.017 0.000 1.044 223 S CA 2.189 60.388 58.200 -0.002 0.000 1.024 223 S CB -0.673 62.530 63.200 0.006 0.000 0.829 223 S HN 2.051 nan 8.310 nan 0.000 0.475 224 G N 0.544 109.309 108.800 -0.059 0.000 2.215 224 G HA2 -0.198 3.763 3.960 0.002 0.000 0.198 224 G HA3 -0.198 3.763 3.960 0.002 0.000 0.198 224 G C -0.311 174.513 174.900 -0.127 0.000 1.047 224 G CA 0.184 45.222 45.100 -0.103 0.000 0.747 224 G HN 0.710 nan 8.290 nan 0.000 0.495 225 M N 0.538 120.062 119.600 -0.128 0.000 2.294 225 M HA 0.736 5.217 4.480 0.002 0.000 0.335 225 M C -0.667 175.592 176.300 -0.067 0.000 1.079 225 M CA -1.004 54.276 55.300 -0.033 0.000 0.982 225 M CB 1.117 33.744 32.600 0.046 0.000 1.651 225 M HN 0.102 nan 8.290 nan 0.000 0.437 226 Y N 4.356 124.710 120.300 0.091 0.000 2.320 226 Y HA 0.550 5.101 4.550 0.002 0.000 0.324 226 Y C -0.641 175.452 175.900 0.321 0.000 1.190 226 Y CA 0.049 58.201 58.100 0.086 0.000 1.215 226 Y CB 1.009 39.316 38.460 -0.256 0.000 1.221 226 Y HN 0.627 nan 8.280 nan 0.000 0.486 227 Y N -0.485 120.095 120.300 0.467 0.000 2.662 227 Y HA 0.657 5.209 4.550 0.003 0.000 0.334 227 Y C -2.452 173.599 175.900 0.252 0.000 1.185 227 Y CA -1.817 56.488 58.100 0.341 0.000 1.074 227 Y CB 0.681 39.226 38.460 0.142 0.000 1.330 227 Y HN 0.431 nan 8.280 nan 0.000 0.458 228 L N 3.976 125.311 121.223 0.188 0.000 2.317 228 L HA 0.510 4.851 4.340 0.002 0.000 0.281 228 L C -1.661 175.267 176.870 0.095 0.000 1.024 228 L CA -2.097 52.714 54.840 -0.048 0.000 0.810 228 L CB 2.106 44.083 42.059 -0.137 0.000 1.240 228 L HN 0.535 nan 8.230 nan 0.000 0.427 229 P HA -0.161 nan 4.420 nan 0.000 0.218 229 P C 0.348 177.430 177.300 -0.363 0.000 1.148 229 P CA 1.503 64.453 63.100 -0.250 0.000 0.822 229 P CB 0.077 31.341 31.700 -0.728 0.000 0.784 230 Y N -1.432 118.913 120.300 0.075 0.000 2.584 230 Y HA 0.531 5.082 4.550 0.002 0.000 0.254 230 Y C 1.229 177.156 175.900 0.045 0.000 1.177 230 Y CA -1.214 56.915 58.100 0.049 0.000 1.216 230 Y CB -0.692 37.788 38.460 0.032 0.000 1.172 230 Y HN -0.124 nan 8.280 nan 0.000 0.529 231 A N 0.272 123.182 122.820 0.150 0.000 2.304 231 A HA 0.485 4.806 4.320 0.002 0.000 0.271 231 A C 1.292 178.937 177.584 0.102 0.000 1.091 231 A CA 0.532 52.641 52.037 0.120 0.000 0.812 231 A CB 0.412 19.472 19.000 0.100 0.000 1.056 231 A HN 0.376 nan 8.150 nan 0.000 0.489 232 T N -2.570 112.041 114.554 0.095 0.000 3.151 232 T HA 0.275 4.627 4.350 0.002 0.000 0.239 232 T C 0.724 175.479 174.700 0.091 0.000 0.979 232 T CA 0.817 62.959 62.100 0.070 0.000 1.194 232 T CB -0.080 68.821 68.868 0.055 0.000 0.982 232 T HN 0.865 nan 8.240 nan 0.000 0.428 233 S N 0.536 116.305 115.700 0.116 0.000 2.279 233 S HA 0.490 4.961 4.470 0.002 0.000 0.176 233 S C 0.677 175.352 174.600 0.125 0.000 1.554 233 S CA -0.658 57.617 58.200 0.125 0.000 1.242 233 S CB -0.305 62.990 63.200 0.159 0.000 1.163 233 S HN 0.429 nan 8.310 nan 0.000 0.449 234 L N 2.685 123.970 121.223 0.103 0.000 2.265 234 L HA -0.041 4.300 4.340 0.002 0.000 0.215 234 L C 2.706 179.617 176.870 0.067 0.000 1.117 234 L CA 0.984 55.882 54.840 0.096 0.000 0.782 234 L CB -0.348 41.771 42.059 0.101 0.000 0.914 234 L HN 0.593 nan 8.230 nan 0.000 0.441 235 R N 1.152 121.687 120.500 0.058 0.000 2.117 235 R HA -0.179 4.162 4.340 0.002 0.000 0.243 235 R C 1.903 178.271 176.300 0.114 0.000 1.143 235 R CA 1.477 57.614 56.100 0.063 0.000 0.968 235 R CB -0.160 30.182 30.300 0.070 0.000 0.863 235 R HN 0.384 nan 8.270 nan 0.000 0.444 236 L N 1.201 122.507 121.223 0.139 0.000 2.592 236 L HA 0.117 4.458 4.340 0.002 0.000 0.227 236 L C 1.055 178.013 176.870 0.145 0.000 1.127 236 L CA -0.177 54.759 54.840 0.160 0.000 0.884 236 L CB 0.121 42.312 42.059 0.220 0.000 1.065 236 L HN 0.212 nan 8.230 nan 0.000 0.457 237 S N -1.520 114.258 115.700 0.130 0.000 2.640 237 S HA 0.062 4.533 4.470 0.002 0.000 0.262 237 S C 0.825 175.490 174.600 0.108 0.000 1.232 237 S CA -0.560 57.714 58.200 0.124 0.000 0.988 237 S CB 0.792 64.065 63.200 0.123 0.000 1.034 237 S HN 0.067 nan 8.310 nan 0.000 0.569 238 D N 0.283 120.746 120.400 0.105 0.000 2.310 238 D HA 0.017 4.658 4.640 0.002 0.000 0.212 238 D C 1.463 177.823 176.300 0.100 0.000 0.965 238 D CA 0.781 54.838 54.000 0.095 0.000 0.879 238 D CB -0.422 40.433 40.800 0.091 0.000 0.921 238 D HN 0.478 nan 8.370 nan 0.000 0.510 239 L N -0.444 120.848 121.223 0.116 0.000 2.591 239 L HA 0.216 4.557 4.340 0.002 0.000 0.228 239 L C 1.635 178.575 176.870 0.116 0.000 1.133 239 L CA -0.095 54.822 54.840 0.129 0.000 0.880 239 L CB 0.045 42.191 42.059 0.145 0.000 1.033 239 L HN -0.074 nan 8.230 nan 0.000 0.450 240 G N -1.754 107.096 108.800 0.084 0.000 2.945 240 G HA2 0.044 4.005 3.960 0.002 0.000 0.156 240 G HA3 0.044 4.005 3.960 0.002 0.000 0.156 240 G C -1.089 173.866 174.900 0.092 0.000 1.375 240 G CA -0.405 44.736 45.100 0.069 0.000 1.039 240 G HN -0.032 nan 8.290 nan 0.000 0.586 241 Y N 2.044 122.329 120.300 -0.025 0.000 2.570 241 Y HA 0.512 5.063 4.550 0.002 0.000 0.336 241 Y C 0.765 176.606 175.900 -0.099 0.000 1.284 241 Y CA 0.533 58.572 58.100 -0.101 0.000 1.761 241 Y CB -0.613 37.763 38.460 -0.141 0.000 1.724 241 Y HN 0.688 nan 8.280 nan 0.000 0.455 242 T N 1.579 116.020 114.554 -0.187 0.000 2.865 242 T HA 0.446 4.797 4.350 0.002 0.000 0.294 242 T C 0.005 174.684 174.700 -0.035 0.000 1.119 242 T CA -1.192 60.888 62.100 -0.033 0.000 1.007 242 T CB 0.671 69.562 68.868 0.039 0.000 1.225 242 T HN 0.330 nan 8.240 nan 0.000 0.515 248 N N 2.278 120.998 118.700 0.033 0.000 2.530 248 N HA 0.249 4.991 4.740 0.002 0.000 0.216 248 N C 0.845 176.359 175.510 0.007 0.000 1.315 248 N CA 0.228 53.289 53.050 0.018 0.000 0.858 248 N CB -0.213 38.282 38.487 0.013 0.000 1.138 248 N HN 0.545 nan 8.380 nan 0.000 0.473 249 L N -1.057 120.172 121.223 0.009 0.000 2.307 249 L HA 0.120 4.461 4.340 0.002 0.000 0.211 249 L C 1.288 178.138 176.870 -0.032 0.000 1.099 249 L CA 0.304 55.139 54.840 -0.007 0.000 0.816 249 L CB -0.020 42.040 42.059 0.002 0.000 0.952 249 L HN 0.262 nan 8.230 nan 0.000 0.455 250 G N 0.977 109.758 108.800 -0.030 0.000 2.160 250 G HA2 -0.248 3.713 3.960 0.002 0.000 0.244 250 G HA3 -0.248 3.713 3.960 0.002 0.000 0.244 250 G C 0.249 175.090 174.900 -0.099 0.000 1.022 250 G CA -0.263 44.806 45.100 -0.052 0.000 0.741 250 G HN 0.206 nan 8.290 nan 0.000 0.508 251 I N 1.781 122.279 120.570 -0.120 0.000 2.496 251 I HA 0.334 4.506 4.170 0.002 0.000 0.285 251 I C 1.208 177.117 176.117 -0.348 0.000 1.080 251 I CA 0.678 61.836 61.300 -0.236 0.000 1.404 251 I CB 0.796 38.662 38.000 -0.224 0.000 1.403 251 I HN 0.370 nan 8.210 nan 0.000 0.539 252 T N 2.305 116.603 114.554 -0.428 0.000 2.926 252 T HA 0.620 4.971 4.350 0.002 0.000 0.289 252 T C -0.451 173.845 174.700 -0.672 0.000 1.054 252 T CA -0.533 61.318 62.100 -0.416 0.000 1.015 252 T CB 1.840 70.588 68.868 -0.200 0.000 1.167 252 T HN 0.282 nan 8.240 nan 0.000 0.526 253 F N 0.984 120.871 119.950 -0.104 0.000 2.688 253 F HA 0.433 4.961 4.527 0.002 0.000 0.376 253 F C 1.124 176.661 175.800 -0.438 0.000 1.428 253 F CA -0.982 56.881 58.000 -0.227 0.000 1.156 253 F CB 0.108 39.171 39.000 0.105 0.000 1.141 253 F HN 0.459 nan 8.300 nan 0.000 0.521 254 N N 0.055 118.523 118.700 -0.387 0.000 2.454 254 N HA 0.040 4.781 4.740 0.002 0.000 0.177 254 N C -0.279 174.975 175.510 -0.427 0.000 1.049 254 N CA 0.502 53.376 53.050 -0.292 0.000 0.887 254 N CB 0.651 39.053 38.487 -0.142 0.000 1.095 254 N HN 0.325 nan 8.380 nan 0.000 0.446 255 D N -0.640 119.407 120.400 -0.588 0.000 2.947 255 D HA 0.181 4.822 4.640 0.002 0.000 0.224 255 D C 0.581 176.658 176.300 -0.371 0.000 1.230 255 D CA -0.575 53.214 54.000 -0.352 0.000 0.871 255 D CB 1.704 42.433 40.800 -0.118 0.000 1.671 255 D HN -0.251 nan 8.370 nan 0.000 0.507 256 L N 3.915 125.076 121.223 -0.103 0.000 2.013 256 L HA -0.150 4.191 4.340 0.002 0.000 0.212 256 L C 1.107 177.921 176.870 -0.095 0.000 1.073 256 L CA 1.975 56.838 54.840 0.038 0.000 0.753 256 L CB -0.693 41.264 42.059 -0.169 0.000 0.890 256 L HN 0.665 nan 8.230 nan 0.000 0.432 257 Y N -0.909 119.432 120.300 0.069 0.000 2.286 257 Y HA -0.101 4.450 4.550 0.002 0.000 0.293 257 Y C 2.674 178.569 175.900 -0.008 0.000 1.124 257 Y CA 1.087 59.206 58.100 0.032 0.000 1.178 257 Y CB -0.539 37.924 38.460 0.006 0.000 1.010 257 Y HN 0.191 nan 8.280 nan 0.000 0.536 258 E N 0.025 120.283 120.200 0.095 0.000 2.049 258 E HA -0.281 4.071 4.350 0.002 0.000 0.198 258 E C 2.108 178.681 176.600 -0.046 0.000 1.007 258 E CA 1.656 58.052 56.400 -0.007 0.000 0.809 258 E CB -0.668 28.993 29.700 -0.065 0.000 0.749 258 E HN 0.609 nan 8.360 nan 0.000 0.450 259 Y N 0.957 121.142 120.300 -0.192 0.000 2.114 259 Y HA -0.232 4.319 4.550 0.002 0.000 0.284 259 Y C 2.339 178.186 175.900 -0.088 0.000 1.143 259 Y CA 1.769 59.753 58.100 -0.193 0.000 1.135 259 Y CB -0.502 37.879 38.460 -0.132 0.000 0.980 259 Y HN -0.161 nan 8.280 nan 0.000 0.499 260 V N 0.869 120.756 119.914 -0.044 0.000 2.287 260 V HA -0.363 3.759 4.120 0.002 0.000 0.248 260 V C 2.734 178.736 176.094 -0.153 0.000 1.053 260 V CA 1.863 64.085 62.300 -0.130 0.000 1.027 260 V CB -1.705 30.137 31.823 0.032 0.000 0.646 260 V HN 0.623 nan 8.190 nan 0.000 0.447 261 A N 0.604 123.380 122.820 -0.073 0.000 1.859 261 A HA -0.197 4.124 4.320 0.002 0.000 0.217 261 A C 2.484 179.992 177.584 -0.128 0.000 1.198 261 A CA 2.321 54.316 52.037 -0.071 0.000 0.629 261 A CB -1.533 17.448 19.000 -0.032 0.000 0.830 261 A HN 0.549 nan 8.150 nan 0.000 0.446 262 G N -0.499 108.197 108.800 -0.173 0.000 2.469 262 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 262 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 262 G C 1.468 176.238 174.900 -0.217 0.000 1.150 262 G CA 1.395 46.381 45.100 -0.190 0.000 0.763 262 G HN 0.433 nan 8.290 nan 0.000 0.561 263 L N 0.670 121.696 121.223 -0.329 0.000 1.994 263 L HA 0.045 4.386 4.340 0.002 0.000 0.208 263 L C 2.744 179.517 176.870 -0.161 0.000 1.071 263 L CA 1.936 56.597 54.840 -0.298 0.000 0.745 263 L CB -0.703 41.093 42.059 -0.439 0.000 0.892 263 L HN 0.154 nan 8.230 nan 0.000 0.431 264 K N -1.062 119.257 120.400 -0.136 0.000 2.147 264 K HA -0.205 4.116 4.320 0.002 0.000 0.205 264 K C 2.151 178.714 176.600 -0.062 0.000 1.049 264 K CA 1.535 57.773 56.287 -0.080 0.000 0.936 264 K CB -0.224 32.238 32.500 -0.063 0.000 0.722 264 K HN 0.599 nan 8.250 nan 0.000 0.446 265 Q N 0.812 120.570 119.800 -0.069 0.000 2.124 265 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 265 Q C 2.121 178.097 176.000 -0.040 0.000 0.977 265 Q CA 1.722 57.494 55.803 -0.050 0.000 0.850 265 Q CB -0.770 27.936 28.738 -0.054 0.000 0.901 265 Q HN 0.477 nan 8.270 nan 0.000 0.429 266 A N 0.487 123.276 122.820 -0.052 0.000 1.969 266 A HA 0.007 4.329 4.320 0.002 0.000 0.218 266 A C 2.158 179.739 177.584 -0.005 0.000 1.169 266 A CA 1.435 53.454 52.037 -0.029 0.000 0.635 266 A CB -0.208 18.767 19.000 -0.042 0.000 0.810 266 A HN 0.581 nan 8.150 nan 0.000 0.445 267 I N -0.151 120.410 120.570 -0.015 0.000 2.361 267 I HA -0.193 3.978 4.170 0.002 0.000 0.251 267 I C 1.768 177.892 176.117 0.012 0.000 1.133 267 I CA 1.567 62.869 61.300 0.004 0.000 1.413 267 I CB -1.010 36.985 38.000 -0.008 0.000 1.073 267 I HN 0.379 nan 8.210 nan 0.000 0.424 268 K N -0.259 120.141 120.400 -0.000 0.000 2.367 268 K HA 0.095 4.416 4.320 0.002 0.000 0.194 268 K C 0.450 177.054 176.600 0.007 0.000 1.027 268 K CA 0.092 56.380 56.287 0.002 0.000 1.075 268 K CB 0.204 32.698 32.500 -0.009 0.000 0.845 268 K HN 0.119 nan 8.250 nan 0.000 0.529 269 T N 4.302 118.861 114.554 0.009 0.000 2.727 269 T HA 0.167 4.518 4.350 0.002 0.000 0.295 269 T C -2.517 172.197 174.700 0.023 0.000 0.915 269 T CA -1.418 60.687 62.100 0.009 0.000 1.066 269 T CB 0.936 69.806 68.868 0.003 0.000 0.891 269 T HN -0.079 nan 8.240 nan 0.000 0.516 270 P HA 0.216 nan 4.420 nan 0.000 0.270 270 P C -0.569 176.738 177.300 0.011 0.000 1.223 270 P CA -0.409 62.706 63.100 0.026 0.000 0.785 270 P CB 0.582 32.291 31.700 0.014 0.000 0.923 271 S N 0.240 115.948 115.700 0.015 0.000 2.502 271 S HA 0.196 4.667 4.470 0.002 0.000 0.304 271 S C 0.869 175.420 174.600 -0.082 0.000 1.097 271 S CA -0.543 57.615 58.200 -0.071 0.000 1.045 271 S CB 0.553 63.660 63.200 -0.155 0.000 1.019 271 S HN 0.338 nan 8.310 nan 0.000 0.481 272 E N 2.522 122.657 120.200 -0.110 0.000 2.047 272 E HA -0.163 4.189 4.350 0.002 0.000 0.191 272 E C 1.530 178.067 176.600 -0.105 0.000 0.987 272 E CA 1.009 57.359 56.400 -0.083 0.000 0.799 272 E CB -0.066 29.590 29.700 -0.074 0.000 0.752 272 E HN 0.860 nan 8.360 nan 0.000 0.449 273 E N -0.036 120.040 120.200 -0.208 0.000 2.110 273 E HA -0.201 4.150 4.350 0.002 0.000 0.193 273 E C 1.528 178.063 176.600 -0.109 0.000 0.988 273 E CA 1.085 57.352 56.400 -0.221 0.000 0.804 273 E CB 0.085 29.564 29.700 -0.368 0.000 0.745 273 E HN 0.281 nan 8.360 nan 0.000 0.458 274 Y N -0.596 119.680 120.300 -0.039 0.000 2.476 274 Y HA 0.259 4.811 4.550 0.003 0.000 0.283 274 Y C 2.160 178.040 175.900 -0.032 0.000 1.109 274 Y CA 0.283 58.352 58.100 -0.051 0.000 1.246 274 Y CB -0.783 37.641 38.460 -0.061 0.000 1.068 274 Y HN 0.087 nan 8.280 nan 0.000 0.552 275 A N 0.417 123.302 122.820 0.108 0.000 1.978 275 A HA -0.207 4.114 4.320 0.002 0.000 0.220 275 A C 2.338 179.949 177.584 0.044 0.000 1.170 275 A CA 1.917 53.990 52.037 0.060 0.000 0.636 275 A CB -0.619 18.398 19.000 0.030 0.000 0.810 275 A HN 0.271 nan 8.150 nan 0.000 0.448 276 K N -0.659 119.763 120.400 0.037 0.000 2.147 276 K HA 0.001 4.322 4.320 0.002 0.000 0.205 276 K C 1.785 178.404 176.600 0.031 0.000 1.049 276 K CA 1.224 57.526 56.287 0.025 0.000 0.936 276 K CB -0.793 31.713 32.500 0.011 0.000 0.722 276 K HN 0.691 nan 8.250 nan 0.000 0.446 277 I N -0.350 120.250 120.570 0.050 0.000 2.361 277 I HA -0.071 4.101 4.170 0.002 0.000 0.251 277 I C 1.274 177.402 176.117 0.020 0.000 1.133 277 I CA 1.209 62.528 61.300 0.032 0.000 1.413 277 I CB -0.285 37.732 38.000 0.029 0.000 1.073 277 I HN 0.540 nan 8.210 nan 0.000 0.424 278 G N -0.353 108.463 108.800 0.027 0.000 2.603 278 G HA2 -0.170 3.792 3.960 0.002 0.000 0.686 278 G HA3 -0.170 3.792 3.960 0.002 0.000 0.686 278 G C 0.025 174.939 174.900 0.024 0.000 1.286 278 G CA -0.339 44.774 45.100 0.022 0.000 0.871 278 G HN 0.093 nan 8.290 nan 0.000 0.568 279 I N -0.113 120.472 120.570 0.026 0.000 3.718 279 I HA 0.214 4.386 4.170 0.002 0.000 0.297 279 I C 0.854 176.991 176.117 0.032 0.000 1.220 279 I CA 0.603 61.922 61.300 0.031 0.000 1.381 279 I CB 0.604 38.627 38.000 0.039 0.000 1.238 279 I HN 0.434 nan 8.210 nan 0.000 0.448 280 E N 1.050 121.268 120.200 0.029 0.000 2.210 280 E HA 0.635 4.986 4.350 0.002 0.000 0.266 280 E C -0.501 176.110 176.600 0.017 0.000 0.883 280 E CA -0.665 55.751 56.400 0.027 0.000 0.761 280 E CB 1.879 31.599 29.700 0.032 0.000 1.156 280 E HN 0.231 nan 8.360 nan 0.000 0.412 281 K N 0.983 121.390 120.400 0.012 0.000 2.616 281 K HA 0.521 4.843 4.320 0.002 0.000 0.241 281 K C -0.274 176.328 176.600 0.004 0.000 0.961 281 K CA -0.516 55.776 56.287 0.007 0.000 0.942 281 K CB 0.185 32.687 32.500 0.004 0.000 1.153 281 K HN 0.559 nan 8.250 nan 0.000 0.452 282 D N 1.471 121.874 120.400 0.005 0.000 2.947 282 D HA -0.179 4.463 4.640 0.002 0.000 0.224 282 D C 1.138 177.439 176.300 0.002 0.000 1.132 282 D CA 2.726 56.727 54.000 0.003 0.000 0.801 282 D CB -1.398 39.401 40.800 -0.001 0.000 1.097 282 D HN 1.815 nan 8.370 nan 0.000 0.431 283 G N 0.193 108.998 108.800 0.008 0.000 2.363 283 G HA2 -0.406 3.555 3.960 0.002 0.000 0.238 283 G HA3 -0.406 3.555 3.960 0.002 0.000 0.238 283 G C 0.418 175.322 174.900 0.006 0.000 1.062 283 G CA 0.796 45.901 45.100 0.009 0.000 0.629 283 G HN 0.708 nan 8.290 nan 0.000 0.514 284 K N 1.778 122.177 120.400 -0.001 0.000 2.402 284 K HA 0.406 4.728 4.320 0.002 0.000 0.285 284 K C 0.643 177.249 176.600 0.009 0.000 1.054 284 K CA -0.400 55.885 56.287 -0.005 0.000 1.001 284 K CB 0.252 32.744 32.500 -0.013 0.000 0.946 284 K HN 0.402 nan 8.250 nan 0.000 0.473 285 R N 4.345 124.857 120.500 0.021 0.000 2.491 285 R HA 0.086 4.427 4.340 0.002 0.000 0.283 285 R C 0.470 176.785 176.300 0.024 0.000 1.072 285 R CA -0.000 56.125 56.100 0.042 0.000 1.048 285 R CB 0.453 30.806 30.300 0.088 0.000 0.983 285 R HN 0.803 nan 8.270 nan 0.000 0.450 286 L N 2.811 124.044 121.223 0.016 0.000 2.515 286 L HA 0.142 4.483 4.340 0.002 0.000 0.223 286 L C 0.249 177.106 176.870 -0.021 0.000 1.079 286 L CA 0.401 55.238 54.840 -0.006 0.000 0.857 286 L CB 0.257 42.310 42.059 -0.009 0.000 1.050 286 L HN 0.661 nan 8.230 nan 0.000 0.476 287 Q N -1.834 117.963 119.800 -0.005 0.000 2.707 287 Q HA 0.336 4.677 4.340 0.002 0.000 0.307 287 Q C 0.522 176.538 176.000 0.026 0.000 0.934 287 Q CA -0.798 54.995 55.803 -0.016 0.000 0.753 287 Q CB 1.885 30.591 28.738 -0.054 0.000 1.478 287 Q HN -0.142 nan 8.270 nan 0.000 0.458 288 I N 0.167 120.753 120.570 0.028 0.000 2.353 288 I HA -0.148 4.023 4.170 0.002 0.000 0.248 288 I C 0.382 176.538 176.117 0.064 0.000 1.119 288 I CA 1.431 62.764 61.300 0.055 0.000 1.417 288 I CB -0.305 37.721 38.000 0.044 0.000 1.078 288 I HN 0.747 nan 8.210 nan 0.000 0.421 289 N N -1.432 117.296 118.700 0.047 0.000 3.308 289 N HA 0.044 4.786 4.740 0.002 0.000 0.276 289 N C -0.397 175.139 175.510 0.044 0.000 1.533 289 N CA -0.197 52.883 53.050 0.049 0.000 0.878 289 N CB 0.638 39.158 38.487 0.055 0.000 1.566 289 N HN -0.152 nan 8.380 nan 0.000 0.546 290 S N -1.790 113.948 115.700 0.064 0.000 2.588 290 S HA 0.373 4.844 4.470 0.002 0.000 0.245 290 S C -0.440 174.244 174.600 0.141 0.000 1.021 290 S CA -0.742 57.519 58.200 0.102 0.000 1.006 290 S CB -0.995 62.260 63.200 0.092 0.000 0.830 290 S HN 0.485 nan 8.310 nan 0.000 0.468 291 N N 1.129 119.899 118.700 0.116 0.000 2.434 291 N HA 0.292 5.034 4.740 0.002 0.000 0.266 291 N C 1.458 177.082 175.510 0.190 0.000 1.223 291 N CA -0.506 52.614 53.050 0.118 0.000 0.972 291 N CB 0.972 39.502 38.487 0.071 0.000 1.207 291 N HN -0.030 nan 8.380 nan 0.000 0.525 292 V N 0.165 120.175 119.914 0.159 0.000 2.392 292 V HA -0.127 3.995 4.120 0.002 0.000 0.249 292 V C 1.000 177.217 176.094 0.205 0.000 1.059 292 V CA 1.443 63.873 62.300 0.216 0.000 1.051 292 V CB -0.429 31.463 31.823 0.114 0.000 0.658 292 V HN 0.419 nan 8.190 nan 0.000 0.455 293 L N -0.268 121.026 121.223 0.119 0.000 2.333 293 L HA 0.331 4.672 4.340 0.002 0.000 0.280 293 L C 0.988 177.911 176.870 0.087 0.000 1.004 293 L CA -0.282 54.614 54.840 0.094 0.000 0.820 293 L CB 1.859 43.951 42.059 0.056 0.000 1.247 293 L HN 0.059 nan 8.230 nan 0.000 0.416 294 Q N 3.146 123.010 119.800 0.107 0.000 2.050 294 Q HA -0.006 4.335 4.340 0.002 0.000 0.202 294 Q C 0.272 176.328 176.000 0.094 0.000 0.980 294 Q CA 1.429 57.300 55.803 0.112 0.000 0.840 294 Q CB 0.249 29.098 28.738 0.186 0.000 0.898 294 Q HN 0.665 nan 8.270 nan 0.000 0.424 295 I N -5.126 115.486 120.570 0.070 0.000 3.352 295 I HA 0.228 4.400 4.170 0.002 0.000 0.316 295 I C -0.067 176.055 176.117 0.008 0.000 1.214 295 I CA -0.930 60.381 61.300 0.018 0.000 0.934 295 I CB 1.536 39.512 38.000 -0.041 0.000 1.310 295 I HN -0.196 nan 8.210 nan 0.000 0.475 296 E N 0.970 121.170 120.200 0.001 0.000 2.153 296 E HA -0.150 4.202 4.350 0.002 0.000 0.194 296 E C 1.149 177.780 176.600 0.052 0.000 0.988 296 E CA 1.688 58.100 56.400 0.019 0.000 0.811 296 E CB -0.326 29.383 29.700 0.015 0.000 0.746 296 E HN 0.598 nan 8.360 nan 0.000 0.466 297 N N 1.179 119.906 118.700 0.045 0.000 2.430 297 N HA -0.192 4.549 4.740 0.002 0.000 0.186 297 N C 1.380 177.001 175.510 0.186 0.000 1.032 297 N CA 0.878 54.015 53.050 0.146 0.000 0.893 297 N CB -0.103 38.477 38.487 0.156 0.000 0.957 297 N HN 0.308 nan 8.380 nan 0.000 0.442 298 E N -0.065 120.191 120.200 0.094 0.000 2.358 298 E HA -0.041 4.311 4.350 0.002 0.000 0.195 298 E C -0.121 176.248 176.600 -0.385 0.000 1.010 298 E CA -0.166 56.186 56.400 -0.081 0.000 0.856 298 E CB 0.079 29.843 29.700 0.106 0.000 0.795 298 E HN 0.113 nan 8.360 nan 0.000 0.504 299 L N 2.785 123.944 121.223 -0.106 0.000 2.536 299 L HA 0.073 4.414 4.340 0.002 0.000 0.282 299 L C -1.210 175.706 176.870 0.076 0.000 1.174 299 L CA 0.072 54.892 54.840 -0.034 0.000 0.989 299 L CB -0.601 41.504 42.059 0.077 0.000 1.311 299 L HN -0.039 nan 8.230 nan 0.000 0.455 300 Y N 3.904 124.271 120.300 0.112 0.000 2.346 300 Y HA 0.607 5.158 4.550 0.002 0.000 0.330 300 Y C 0.685 176.660 175.900 0.126 0.000 1.178 300 Y CA -0.503 57.668 58.100 0.119 0.000 1.331 300 Y CB 0.740 39.230 38.460 0.050 0.000 1.253 300 Y HN 0.688 nan 8.280 nan 0.000 0.529 301 A N 4.122 127.122 122.820 0.301 0.000 2.594 301 A HA 0.493 4.814 4.320 0.002 0.000 0.296 301 A C -2.334 175.286 177.584 0.059 0.000 1.061 301 A CA -1.264 50.889 52.037 0.194 0.000 0.689 301 A CB 1.191 20.359 19.000 0.279 0.000 1.280 301 A HN 0.403 nan 8.150 nan 0.000 0.406 302 P HA 0.082 nan 4.420 nan 0.000 0.223 302 P C 0.339 177.574 177.300 -0.109 0.000 1.151 302 P CA 1.136 64.176 63.100 -0.100 0.000 0.787 302 P CB 0.380 31.884 31.700 -0.328 0.000 0.788 303 I N -2.117 118.334 120.570 -0.199 0.000 2.918 303 I HA 0.496 4.668 4.170 0.002 0.000 0.301 303 I C -1.559 174.470 176.117 -0.147 0.000 1.312 303 I CA -1.353 59.755 61.300 -0.319 0.000 1.007 303 I CB 2.893 40.490 38.000 -0.671 0.000 1.281 303 I HN -0.337 nan 8.210 nan 0.000 0.440 304 R N 6.709 127.122 120.500 -0.146 0.000 2.535 304 R HA 0.527 4.869 4.340 0.002 0.000 0.274 304 R C -2.991 173.203 176.300 -0.176 0.000 1.090 304 R CA -1.423 54.642 56.100 -0.058 0.000 0.930 304 R CB 2.687 32.986 30.300 -0.003 0.000 1.223 304 R HN 0.280 nan 8.270 nan 0.000 0.441 305 P HA 0.278 nan 4.420 nan 0.000 0.278 305 P C -1.387 175.688 177.300 -0.375 0.000 1.238 305 P CA -0.319 62.554 63.100 -0.378 0.000 0.794 305 P CB 1.317 32.730 31.700 -0.479 0.000 0.955 306 K N 1.527 121.582 120.400 -0.575 0.000 2.536 306 K HA 0.589 4.911 4.320 0.002 0.000 0.269 306 K C -0.733 175.531 176.600 -0.561 0.000 0.965 306 K CA -0.800 55.109 56.287 -0.629 0.000 0.860 306 K CB 3.184 35.061 32.500 -1.038 0.000 1.423 306 K HN 0.422 nan 8.250 nan 0.000 0.438 307 R N 1.237 121.560 120.500 -0.295 0.000 2.584 307 R HA 0.276 4.617 4.340 0.002 0.000 0.276 307 R C -1.175 175.139 176.300 0.022 0.000 1.046 307 R CA -0.599 55.443 56.100 -0.098 0.000 0.906 307 R CB 1.645 31.901 30.300 -0.074 0.000 1.215 307 R HN 0.359 nan 8.270 nan 0.000 0.449 308 V N 3.524 123.520 119.914 0.137 0.000 2.617 308 V HA 0.059 4.181 4.120 0.002 0.000 0.304 308 V C 0.671 176.792 176.094 0.045 0.000 1.040 308 V CA 0.383 62.753 62.300 0.117 0.000 1.149 308 V CB 0.836 32.721 31.823 0.103 0.000 0.914 308 V HN 0.907 nan 8.190 nan 0.000 0.487 309 T N 3.636 118.208 114.554 0.030 0.000 2.882 309 T HA 0.589 4.940 4.350 0.002 0.000 0.287 309 T C 0.139 174.833 174.700 -0.009 0.000 0.992 309 T CA -0.825 61.273 62.100 -0.003 0.000 1.076 309 T CB 1.190 70.045 68.868 -0.021 0.000 0.961 309 T HN 0.573 nan 8.240 nan 0.000 0.490 310 R N 0.951 121.437 120.500 -0.023 0.000 2.828 310 R HA 0.384 4.725 4.340 0.002 0.000 0.270 310 R C 0.771 177.048 176.300 -0.037 0.000 1.244 310 R CA -0.467 55.618 56.100 -0.025 0.000 1.143 310 R CB 0.022 30.305 30.300 -0.028 0.000 1.128 310 R HN 0.714 nan 8.270 nan 0.000 0.587 311 S N -0.122 115.557 115.700 -0.033 0.000 2.498 311 S HA 0.226 4.698 4.470 0.002 0.000 0.281 311 S C 0.974 175.530 174.600 -0.073 0.000 1.265 311 S CA 0.675 58.854 58.200 -0.034 0.000 1.071 311 S CB 0.144 63.334 63.200 -0.016 0.000 0.894 311 S HN 0.754 nan 8.310 nan 0.000 0.491 312 G N 3.369 112.107 108.800 -0.103 0.000 2.186 312 G HA2 -0.286 3.675 3.960 0.002 0.000 0.266 312 G HA3 -0.286 3.675 3.960 0.002 0.000 0.266 312 G C 0.041 174.759 174.900 -0.303 0.000 0.982 312 G CA 0.806 45.770 45.100 -0.227 0.000 0.670 312 G HN 0.754 nan 8.290 nan 0.000 0.533 313 E N 0.761 120.841 120.200 -0.200 0.000 2.366 313 E HA 0.504 4.855 4.350 0.002 0.000 0.266 313 E C 0.924 177.403 176.600 -0.201 0.000 1.051 313 E CA 0.182 56.476 56.400 -0.177 0.000 0.884 313 E CB 0.494 30.133 29.700 -0.103 0.000 1.006 313 E HN 0.464 nan 8.360 nan 0.000 0.417 314 S N 2.877 118.468 115.700 -0.182 0.000 2.654 314 S HA 0.313 4.784 4.470 0.002 0.000 0.283 314 S C -2.029 172.525 174.600 -0.077 0.000 1.180 314 S CA -1.316 56.798 58.200 -0.145 0.000 1.021 314 S CB 1.585 64.698 63.200 -0.144 0.000 1.018 314 S HN 0.325 nan 8.310 nan 0.000 0.532 315 P HA -0.165 nan 4.420 nan 0.000 0.216 315 P C 1.662 178.956 177.300 -0.009 0.000 1.154 315 P CA 1.998 65.087 63.100 -0.018 0.000 0.865 315 P CB -0.194 31.511 31.700 0.008 0.000 0.789 316 S N -1.500 114.195 115.700 -0.009 0.000 2.387 316 S HA -0.129 4.343 4.470 0.002 0.000 0.226 316 S C 1.688 176.283 174.600 -0.010 0.000 1.026 316 S CA 1.144 59.347 58.200 0.004 0.000 0.972 316 S CB -1.244 61.944 63.200 -0.021 0.000 0.814 316 S HN 0.073 nan 8.310 nan 0.000 0.477 317 D N 2.689 123.068 120.400 -0.034 0.000 2.104 317 D HA -0.019 4.622 4.640 0.002 0.000 0.194 317 D C 2.311 178.594 176.300 -0.029 0.000 0.994 317 D CA 1.533 55.511 54.000 -0.036 0.000 0.830 317 D CB -0.721 40.040 40.800 -0.066 0.000 0.959 317 D HN 0.509 nan 8.370 nan 0.000 0.452 318 A N 0.808 123.607 122.820 -0.035 0.000 1.917 318 A HA -0.171 4.151 4.320 0.002 0.000 0.219 318 A C 2.451 180.016 177.584 -0.031 0.000 1.182 318 A CA 1.147 53.165 52.037 -0.032 0.000 0.633 318 A CB -0.843 18.137 19.000 -0.033 0.000 0.819 318 A HN 0.220 nan 8.150 nan 0.000 0.448 319 L N -1.438 119.768 121.223 -0.029 0.000 2.056 319 L HA -0.139 4.202 4.340 0.002 0.000 0.207 319 L C 2.490 179.334 176.870 -0.044 0.000 1.078 319 L CA 0.658 55.474 54.840 -0.040 0.000 0.749 319 L CB -0.462 41.598 42.059 0.002 0.000 0.901 319 L HN 0.318 nan 8.230 nan 0.000 0.433 320 L N 0.192 121.403 121.223 -0.020 0.000 2.042 320 L HA -0.217 4.124 4.340 0.002 0.000 0.210 320 L C 2.753 179.635 176.870 0.020 0.000 1.076 320 L CA 1.720 56.561 54.840 0.002 0.000 0.749 320 L CB -0.807 41.277 42.059 0.042 0.000 0.893 320 L HN 0.220 nan 8.230 nan 0.000 0.432 321 R N -1.076 119.426 120.500 0.005 0.000 2.062 321 R HA -0.076 4.265 4.340 0.002 0.000 0.231 321 R C 1.666 177.968 176.300 0.002 0.000 1.136 321 R CA 1.620 57.725 56.100 0.007 0.000 0.948 321 R CB -0.536 29.762 30.300 -0.004 0.000 0.845 321 R HN 0.398 nan 8.270 nan 0.000 0.430 322 G N -0.968 107.823 108.800 -0.015 0.000 3.228 322 G HA2 0.416 4.377 3.960 0.002 0.000 0.245 322 G HA3 0.416 4.377 3.960 0.002 0.000 0.245 322 G C 0.119 174.996 174.900 -0.039 0.000 1.051 322 G CA 0.185 45.274 45.100 -0.019 0.000 0.809 322 G HN 0.754 nan 8.290 nan 0.000 0.531 323 G N 0.197 108.959 108.800 -0.063 0.000 2.828 323 G HA2 -0.202 3.759 3.960 0.002 0.000 0.463 323 G HA3 -0.202 3.759 3.960 0.002 0.000 0.463 323 G C -0.116 174.711 174.900 -0.123 0.000 1.394 323 G CA -0.468 44.574 45.100 -0.098 0.000 0.862 323 G HN 0.550 nan 8.290 nan 0.000 0.540 324 I N 1.107 121.572 120.570 -0.174 0.000 2.598 324 I HA 0.147 4.319 4.170 0.002 0.000 0.284 324 I C 1.567 177.571 176.117 -0.189 0.000 1.140 324 I CA 0.619 61.762 61.300 -0.262 0.000 1.420 324 I CB 1.281 39.052 38.000 -0.381 0.000 1.387 324 I HN 0.837 nan 8.210 nan 0.000 0.553 325 E N 6.571 126.640 120.200 -0.220 0.000 2.162 325 E HA -0.028 4.323 4.350 0.002 0.000 0.193 325 E C -0.575 175.960 176.600 -0.108 0.000 0.953 325 E CA 0.467 56.829 56.400 -0.063 0.000 0.849 325 E CB 0.536 30.273 29.700 0.061 0.000 0.810 325 E HN 0.634 nan 8.360 nan 0.000 0.470 326 Y N -0.719 119.329 120.300 -0.421 0.000 2.689 326 Y HA 0.493 5.044 4.550 0.002 0.000 0.333 326 Y C -0.996 174.598 175.900 -0.510 0.000 1.190 326 Y CA -1.847 55.945 58.100 -0.512 0.000 1.063 326 Y CB 0.555 38.858 38.460 -0.262 0.000 1.294 326 Y HN -0.095 nan 8.280 nan 0.000 0.466 327 I N -0.783 119.644 120.570 -0.238 0.000 2.693 327 I HA 0.656 4.828 4.170 0.002 0.000 0.303 327 I C -0.779 175.348 176.117 0.016 0.000 1.025 327 I CA -1.350 59.811 61.300 -0.230 0.000 1.086 327 I CB 2.132 40.037 38.000 -0.158 0.000 1.268 327 I HN 0.782 nan 8.210 nan 0.000 0.440 328 E N 3.686 123.842 120.200 -0.074 0.000 2.165 328 E HA 0.565 4.916 4.350 0.002 0.000 0.266 328 E C -1.719 174.835 176.600 -0.076 0.000 0.889 328 E CA -0.785 55.625 56.400 0.018 0.000 0.756 328 E CB 1.830 31.537 29.700 0.012 0.000 1.131 328 E HN 0.631 nan 8.360 nan 0.000 0.411 329 V N 6.064 125.982 119.914 0.007 0.000 2.383 329 V HA 0.281 4.402 4.120 0.002 0.000 0.275 329 V C 0.769 176.875 176.094 0.021 0.000 1.036 329 V CA -0.282 61.992 62.300 -0.043 0.000 0.889 329 V CB 1.144 33.056 31.823 0.148 0.000 0.985 329 V HN 0.741 nan 8.190 nan 0.000 0.459 330 R N 1.938 122.401 120.500 -0.063 0.000 2.437 330 R HA 0.151 4.492 4.340 0.002 0.000 0.257 330 R C 1.547 177.909 176.300 0.103 0.000 0.927 330 R CA -0.002 56.014 56.100 -0.140 0.000 1.078 330 R CB 0.402 30.503 30.300 -0.332 0.000 1.161 330 R HN 0.628 nan 8.270 nan 0.000 0.529 331 S N 0.896 116.734 115.700 0.231 0.000 2.522 331 S HA 0.102 4.573 4.470 0.002 0.000 0.227 331 S C 0.713 175.483 174.600 0.283 0.000 0.986 331 S CA 0.305 58.693 58.200 0.312 0.000 0.929 331 S CB 0.067 63.577 63.200 0.518 0.000 0.769 331 S HN 0.222 nan 8.310 nan 0.000 0.529 332 L N 2.794 124.175 121.223 0.263 0.000 2.360 332 L HA 0.181 4.523 4.340 0.002 0.000 0.276 332 L C -0.048 176.936 176.870 0.190 0.000 1.121 332 L CA -0.486 54.491 54.840 0.228 0.000 0.845 332 L CB 0.397 42.576 42.059 0.201 0.000 1.143 332 L HN 0.048 nan 8.230 nan 0.000 0.452 333 D N 2.704 123.212 120.400 0.179 0.000 2.360 333 D HA 0.185 4.826 4.640 0.002 0.000 0.242 333 D C 0.297 176.665 176.300 0.113 0.000 1.184 333 D CA -0.259 53.822 54.000 0.135 0.000 0.930 333 D CB 0.794 41.675 40.800 0.135 0.000 1.161 333 D HN 0.098 nan 8.370 nan 0.000 0.447 334 I N 1.965 122.572 120.570 0.062 0.000 2.683 334 I HA -0.079 4.093 4.170 0.002 0.000 0.286 334 I C 0.847 176.948 176.117 -0.027 0.000 1.175 334 I CA -0.059 61.254 61.300 0.022 0.000 1.429 334 I CB -0.757 37.238 38.000 -0.008 0.000 1.371 334 I HN 0.238 nan 8.210 nan 0.000 0.569 335 N N 9.981 128.662 118.700 -0.032 0.000 2.399 335 N HA 0.133 4.874 4.740 0.002 0.000 0.259 335 N C -1.835 173.463 175.510 -0.353 0.000 1.160 335 N CA -1.744 51.224 53.050 -0.137 0.000 0.946 335 N CB 1.075 39.539 38.487 -0.037 0.000 1.156 335 N HN 0.248 nan 8.380 nan 0.000 0.489 336 P HA -0.010 nan 4.420 nan 0.000 0.226 336 P C 0.321 177.148 177.300 -0.789 0.000 1.153 336 P CA 0.940 63.503 63.100 -0.896 0.000 0.777 336 P CB -0.025 30.851 31.700 -1.373 0.000 0.794 337 F N -0.913 118.895 119.950 -0.236 0.000 2.765 337 F HA 0.218 4.746 4.527 0.002 0.000 0.302 337 F C 1.254 177.062 175.800 0.013 0.000 1.111 337 F CA -0.048 57.947 58.000 -0.008 0.000 1.359 337 F CB -0.271 38.611 39.000 -0.195 0.000 1.097 337 F HN -0.166 nan 8.300 nan 0.000 0.577 338 S N 0.981 116.649 115.700 -0.053 0.000 2.500 338 S HA 0.400 4.871 4.470 0.002 0.000 0.301 338 S C -1.858 172.370 174.600 -0.620 0.000 1.092 338 S CA -1.698 56.357 58.200 -0.241 0.000 1.030 338 S CB 1.704 64.803 63.200 -0.168 0.000 1.031 338 S HN -0.199 nan 8.310 nan 0.000 0.483 339 P HA 0.006 nan 4.420 nan 0.000 0.222 339 P C 1.004 177.953 177.300 -0.585 0.000 1.147 339 P CA 0.905 63.312 63.100 -1.156 0.000 0.790 339 P CB -0.347 30.888 31.700 -0.775 0.000 0.780 340 I N -6.383 113.865 120.570 -0.537 0.000 3.976 340 I HA 0.538 4.709 4.170 0.002 0.000 0.337 340 I C 1.022 176.976 176.117 -0.271 0.000 1.359 340 I CA 0.122 61.001 61.300 -0.701 0.000 1.098 340 I CB -0.555 36.966 38.000 -0.798 0.000 1.027 340 I HN -0.047 nan 8.210 nan 0.000 0.394 341 G N 1.441 110.129 108.800 -0.188 0.000 2.153 341 G HA2 -0.233 3.729 3.960 0.002 0.000 0.252 341 G HA3 -0.233 3.729 3.960 0.002 0.000 0.252 341 G C -0.059 174.820 174.900 -0.035 0.000 0.994 341 G CA 0.386 45.443 45.100 -0.072 0.000 0.698 341 G HN 0.834 nan 8.290 nan 0.000 0.521 342 V N -0.074 119.803 119.914 -0.061 0.000 3.108 342 V HA 0.626 4.747 4.120 0.002 0.000 0.287 342 V C -1.720 174.346 176.094 -0.046 0.000 1.436 342 V CA 0.092 62.377 62.300 -0.026 0.000 1.001 342 V CB 2.304 34.138 31.823 0.019 0.000 1.141 342 V HN 0.876 nan 8.190 nan 0.000 0.443 343 D N 2.183 122.560 120.400 -0.039 0.000 2.531 343 D HA 0.344 4.985 4.640 0.002 0.000 0.244 343 D C 0.632 176.916 176.300 -0.027 0.000 1.090 343 D CA -0.025 53.957 54.000 -0.030 0.000 0.989 343 D CB 1.601 42.398 40.800 -0.004 0.000 1.433 343 D HN 0.577 nan 8.370 nan 0.000 0.492 344 E N -0.557 119.636 120.200 -0.012 0.000 2.130 344 E HA -0.325 4.026 4.350 0.002 0.000 0.196 344 E C 1.573 178.171 176.600 -0.003 0.000 0.998 344 E CA 1.359 57.755 56.400 -0.007 0.000 0.806 344 E CB 0.134 29.826 29.700 -0.014 0.000 0.738 344 E HN 0.572 nan 8.360 nan 0.000 0.459 345 Q N 0.072 119.880 119.800 0.013 0.000 2.050 345 Q HA -0.254 4.087 4.340 0.002 0.000 0.202 345 Q C 2.177 178.209 176.000 0.053 0.000 0.980 345 Q CA 1.822 57.662 55.803 0.062 0.000 0.840 345 Q CB 0.011 28.812 28.738 0.106 0.000 0.898 345 Q HN 0.433 nan 8.270 nan 0.000 0.424 346 Q N -0.482 119.220 119.800 -0.163 0.000 2.061 346 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 346 Q C 2.224 178.168 176.000 -0.094 0.000 0.984 346 Q CA 1.921 57.508 55.803 -0.360 0.000 0.846 346 Q CB -0.097 28.272 28.738 -0.615 0.000 0.902 346 Q HN 0.254 nan 8.270 nan 0.000 0.421 347 V N 0.942 120.811 119.914 -0.074 0.000 2.343 347 V HA -0.260 3.862 4.120 0.002 0.000 0.247 347 V C 2.209 178.334 176.094 0.052 0.000 1.051 347 V CA 1.863 64.134 62.300 -0.048 0.000 1.036 347 V CB -0.532 31.351 31.823 0.099 0.000 0.654 347 V HN 0.285 nan 8.190 nan 0.000 0.451 348 R N -0.874 119.680 120.500 0.091 0.000 2.081 348 R HA -0.168 4.173 4.340 0.002 0.000 0.235 348 R C 2.242 178.708 176.300 0.276 0.000 1.131 348 R CA 1.957 58.159 56.100 0.170 0.000 0.960 348 R CB -0.516 29.757 30.300 -0.046 0.000 0.856 348 R HN 0.557 nan 8.270 nan 0.000 0.436 349 F N 1.381 121.412 119.950 0.134 0.000 2.134 349 F HA -0.153 4.376 4.527 0.002 0.000 0.299 349 F C 1.767 177.625 175.800 0.096 0.000 1.097 349 F CA 1.376 59.469 58.000 0.155 0.000 1.264 349 F CB -0.132 39.014 39.000 0.244 0.000 1.001 349 F HN -0.094 nan 8.300 nan 0.000 0.479 350 L N -0.042 121.138 121.223 -0.071 0.000 2.093 350 L HA -0.203 4.138 4.340 0.002 0.000 0.208 350 L C 2.178 178.935 176.870 -0.190 0.000 1.085 350 L CA 1.270 55.964 54.840 -0.243 0.000 0.755 350 L CB -0.880 40.808 42.059 -0.618 0.000 0.904 350 L HN 0.058 nan 8.230 nan 0.000 0.435 351 D N 0.374 120.782 120.400 0.012 0.000 2.127 351 D HA -0.229 4.412 4.640 0.002 0.000 0.190 351 D C 2.311 178.565 176.300 -0.078 0.000 1.000 351 D CA 1.480 55.562 54.000 0.137 0.000 0.839 351 D CB -0.361 40.652 40.800 0.355 0.000 0.955 351 D HN 0.219 nan 8.370 nan 0.000 0.446 352 L N -0.574 120.571 121.223 -0.130 0.000 2.012 352 L HA -0.174 4.168 4.340 0.002 0.000 0.210 352 L C 2.393 179.116 176.870 -0.244 0.000 1.073 352 L CA 0.860 55.575 54.840 -0.209 0.000 0.748 352 L CB -0.444 41.477 42.059 -0.231 0.000 0.891 352 L HN 0.002 nan 8.230 nan 0.000 0.431 353 F N 0.234 119.830 119.950 -0.591 0.000 2.146 353 F HA -0.215 4.314 4.527 0.002 0.000 0.298 353 F C 2.485 178.167 175.800 -0.196 0.000 1.096 353 F CA 1.423 59.114 58.000 -0.515 0.000 1.275 353 F CB -0.111 38.449 39.000 -0.734 0.000 1.008 353 F HN -0.031 nan 8.300 nan 0.000 0.480 354 M N -0.516 118.857 119.600 -0.378 0.000 2.175 354 M HA -0.099 4.383 4.480 0.002 0.000 0.264 354 M C 2.266 178.336 176.300 -0.383 0.000 1.063 354 M CA 0.964 55.949 55.300 -0.525 0.000 1.119 354 M CB -1.493 30.464 32.600 -1.071 0.000 1.377 354 M HN 0.030 nan 8.290 nan 0.000 0.415 355 V N -1.100 118.654 119.914 -0.267 0.000 2.295 355 V HA -0.272 3.850 4.120 0.002 0.000 0.246 355 V C 2.102 178.134 176.094 -0.104 0.000 1.049 355 V CA 1.807 64.011 62.300 -0.159 0.000 1.024 355 V CB -0.868 30.897 31.823 -0.097 0.000 0.648 355 V HN 0.599 nan 8.190 nan 0.000 0.447 356 W N 0.229 121.362 121.300 -0.279 0.000 2.318 356 W HA -0.279 4.382 4.660 0.002 0.000 0.313 356 W C 2.585 178.934 176.519 -0.284 0.000 1.221 356 W CA 2.110 59.299 57.345 -0.260 0.000 1.266 356 W CB -0.568 28.718 29.460 -0.290 0.000 1.150 356 W HN 0.238 nan 8.180 nan 0.000 0.496 357 C N 0.503 119.730 119.300 -0.122 0.000 2.403 357 C HA -0.167 4.294 4.460 0.002 0.000 0.279 357 C C 2.937 177.791 174.990 -0.228 0.000 1.269 357 C CA 1.586 60.466 59.018 -0.230 0.000 1.774 357 C CB -1.848 25.759 27.740 -0.222 0.000 1.993 357 C HN 0.507 nan 8.230 nan 0.000 0.496 358 A N -0.550 122.159 122.820 -0.184 0.000 2.067 358 A HA 0.115 4.436 4.320 0.002 0.000 0.217 358 A C 2.016 179.539 177.584 -0.101 0.000 1.156 358 A CA 0.962 52.939 52.037 -0.100 0.000 0.683 358 A CB -0.286 18.611 19.000 -0.171 0.000 0.808 358 A HN 0.621 nan 8.150 nan 0.000 0.455 359 L N -0.801 120.287 121.223 -0.225 0.000 2.168 359 L HA 0.169 4.511 4.340 0.002 0.000 0.203 359 L C 1.642 178.287 176.870 -0.374 0.000 1.078 359 L CA 0.274 54.970 54.840 -0.240 0.000 0.780 359 L CB -0.508 41.428 42.059 -0.205 0.000 0.939 359 L HN 0.330 nan 8.230 nan 0.000 0.451 360 A N 0.519 122.943 122.820 -0.659 0.000 2.498 360 A HA 0.038 4.360 4.320 0.002 0.000 0.239 360 A C -0.370 177.021 177.584 -0.321 0.000 1.068 360 A CA -0.244 51.404 52.037 -0.649 0.000 0.766 360 A CB -0.094 18.208 19.000 -1.164 0.000 1.003 360 A HN 0.148 nan 8.150 nan 0.000 0.497 361 D N 0.878 121.157 120.400 -0.202 0.000 2.389 361 D HA 0.429 5.071 4.640 0.002 0.000 0.247 361 D C 0.022 176.299 176.300 -0.037 0.000 1.128 361 D CA 0.990 54.931 54.000 -0.098 0.000 0.884 361 D CB 1.291 42.051 40.800 -0.066 0.000 1.194 361 D HN 0.624 nan 8.370 nan 0.000 0.441 362 A N 3.831 126.651 122.820 -0.000 0.000 2.483 362 A HA 0.498 4.820 4.320 0.002 0.000 0.308 362 A C -2.418 175.196 177.584 0.051 0.000 1.291 362 A CA -1.366 50.702 52.037 0.052 0.000 0.774 362 A CB 0.724 19.771 19.000 0.078 0.000 1.134 362 A HN 0.243 nan 8.150 nan 0.000 0.471 363 P HA 0.037 nan 4.420 nan 0.000 0.266 363 P C 0.074 177.400 177.300 0.043 0.000 1.193 363 P CA 0.255 63.378 63.100 0.038 0.000 0.770 363 P CB 0.475 32.199 31.700 0.041 0.000 0.836 364 E N 1.812 122.030 120.200 0.029 0.000 2.459 364 E HA 0.075 4.426 4.350 0.002 0.000 0.264 364 E C -0.140 176.476 176.600 0.027 0.000 1.055 364 E CA 0.600 57.014 56.400 0.023 0.000 0.957 364 E CB 0.156 29.857 29.700 0.002 0.000 0.952 364 E HN 0.400 nan 8.360 nan 0.000 0.448 365 M N 1.352 120.969 119.600 0.028 0.000 2.327 365 M HA 0.183 4.664 4.480 0.002 0.000 0.298 365 M C -0.155 176.151 176.300 0.009 0.000 1.065 365 M CA -0.742 54.575 55.300 0.028 0.000 0.916 365 M CB 2.197 34.823 32.600 0.044 0.000 1.630 365 M HN 0.538 nan 8.290 nan 0.000 0.442 366 S N 0.617 116.319 115.700 0.004 0.000 2.617 366 S HA 0.199 4.670 4.470 0.002 0.000 0.259 366 S C 1.192 175.786 174.600 -0.009 0.000 1.301 366 S CA -0.018 58.176 58.200 -0.009 0.000 0.984 366 S CB 1.317 64.514 63.200 -0.005 0.000 0.954 366 S HN 0.766 nan 8.310 nan 0.000 0.572 367 S N 0.712 116.400 115.700 -0.021 0.000 2.374 367 S HA -0.172 4.299 4.470 0.002 0.000 0.227 367 S C 2.033 176.634 174.600 0.002 0.000 1.037 367 S CA 2.075 60.263 58.200 -0.020 0.000 1.024 367 S CB -1.123 62.061 63.200 -0.025 0.000 0.861 367 S HN 0.995 nan 8.310 nan 0.000 0.456 368 S N -0.140 115.565 115.700 0.008 0.000 2.486 368 S HA 0.182 4.653 4.470 0.002 0.000 0.220 368 S C 1.524 176.142 174.600 0.031 0.000 1.011 368 S CA 0.377 58.590 58.200 0.021 0.000 0.921 368 S CB -0.398 62.814 63.200 0.019 0.000 0.785 368 S HN 0.623 nan 8.310 nan 0.000 0.517 369 E N 1.532 121.748 120.200 0.027 0.000 2.110 369 E HA -0.039 4.312 4.350 0.002 0.000 0.193 369 E C 1.876 178.502 176.600 0.045 0.000 0.988 369 E CA 1.329 57.751 56.400 0.038 0.000 0.804 369 E CB -0.407 29.313 29.700 0.033 0.000 0.745 369 E HN 0.493 nan 8.360 nan 0.000 0.458 370 L N 0.491 121.728 121.223 0.023 0.000 2.056 370 L HA -0.173 4.168 4.340 0.002 0.000 0.207 370 L C 2.569 179.468 176.870 0.049 0.000 1.078 370 L CA 0.951 55.787 54.840 -0.007 0.000 0.749 370 L CB -0.429 41.583 42.059 -0.079 0.000 0.901 370 L HN 0.157 nan 8.230 nan 0.000 0.433 371 A N -0.914 121.939 122.820 0.055 0.000 1.908 371 A HA -0.254 4.067 4.320 0.002 0.000 0.218 371 A C 2.370 180.015 177.584 0.102 0.000 1.181 371 A CA 1.917 54.002 52.037 0.080 0.000 0.627 371 A CB -1.249 17.788 19.000 0.061 0.000 0.818 371 A HN 0.552 nan 8.150 nan 0.000 0.445 372 c N -0.150 118.505 118.600 0.092 0.000 2.419 372 c HA -0.091 4.480 4.570 0.002 0.000 0.281 372 c C 3.142 177.319 174.090 0.144 0.000 1.336 372 c CA 1.572 57.961 56.329 0.101 0.000 1.770 372 c CB -1.574 40.984 42.510 0.081 0.000 1.929 372 c HN 0.819 nan 8.230 nan 0.000 0.509 373 T N -0.829 113.836 114.554 0.185 0.000 2.929 373 T HA -0.199 4.153 4.350 0.002 0.000 0.271 373 T C 1.755 176.705 174.700 0.417 0.000 1.085 373 T CA 1.310 63.584 62.100 0.290 0.000 1.125 373 T CB -0.371 68.709 68.868 0.354 0.000 0.874 373 T HN 0.411 nan 8.240 nan 0.000 0.494 374 R N 1.000 121.677 120.500 0.295 0.000 2.152 374 R HA 0.071 4.412 4.340 0.002 0.000 0.232 374 R C 2.144 178.618 176.300 0.290 0.000 1.117 374 R CA 0.857 57.128 56.100 0.284 0.000 0.981 374 R CB -1.208 29.189 30.300 0.160 0.000 0.870 374 R HN 0.405 nan 8.270 nan 0.000 0.451 375 V N 1.059 121.095 119.914 0.203 0.000 2.287 375 V HA -0.292 3.829 4.120 0.002 0.000 0.248 375 V C 1.801 177.954 176.094 0.097 0.000 1.053 375 V CA 2.156 64.533 62.300 0.129 0.000 1.027 375 V CB -0.593 31.281 31.823 0.085 0.000 0.646 375 V HN 0.396 nan 8.190 nan 0.000 0.447 376 N N -0.922 117.821 118.700 0.071 0.000 2.104 376 N HA -0.198 4.543 4.740 0.002 0.000 0.190 376 N C 1.510 176.966 175.510 -0.091 0.000 1.024 376 N CA 1.681 54.642 53.050 -0.147 0.000 0.853 376 N CB -0.470 37.807 38.487 -0.350 0.000 1.008 376 N HN 0.604 nan 8.380 nan 0.000 0.424 377 W N 1.998 123.329 121.300 0.050 0.000 2.318 377 W HA -0.091 4.569 4.660 0.001 0.000 0.313 377 W C 2.167 178.733 176.519 0.079 0.000 1.221 377 W CA 0.831 58.257 57.345 0.134 0.000 1.266 377 W CB -0.682 28.875 29.460 0.161 0.000 1.150 377 W HN 0.117 nan 8.180 nan 0.000 0.496 378 N N -0.078 118.794 118.700 0.287 0.000 2.166 378 N HA -0.120 4.621 4.740 0.002 0.000 0.186 378 N C 1.656 177.223 175.510 0.095 0.000 1.019 378 N CA 1.373 54.528 53.050 0.174 0.000 0.856 378 N CB -0.616 37.950 38.487 0.133 0.000 0.993 378 N HN 0.264 nan 8.380 nan 0.000 0.426 379 R N 0.325 120.845 120.500 0.035 0.000 2.073 379 R HA -0.030 4.311 4.340 0.002 0.000 0.234 379 R C 2.153 178.447 176.300 -0.009 0.000 1.134 379 R CA 1.035 57.123 56.100 -0.020 0.000 0.952 379 R CB -0.555 29.687 30.300 -0.096 0.000 0.850 379 R HN 0.036 nan 8.270 nan 0.000 0.433 380 V N 1.362 121.259 119.914 -0.028 0.000 2.358 380 V HA -0.216 3.906 4.120 0.002 0.000 0.246 380 V C 2.271 178.437 176.094 0.119 0.000 1.047 380 V CA 1.596 63.917 62.300 0.034 0.000 1.035 380 V CB -0.369 31.477 31.823 0.037 0.000 0.658 380 V HN 0.269 nan 8.190 nan 0.000 0.452 381 I N -0.404 120.255 120.570 0.149 0.000 2.127 381 I HA -0.282 3.890 4.170 0.002 0.000 0.241 381 I C 2.163 178.351 176.117 0.118 0.000 1.075 381 I CA 1.840 63.238 61.300 0.163 0.000 1.334 381 I CB -0.213 37.909 38.000 0.204 0.000 1.040 381 I HN 0.248 nan 8.210 nan 0.000 0.405 382 L N -0.240 121.038 121.223 0.091 0.000 2.375 382 L HA -0.022 4.320 4.340 0.002 0.000 0.215 382 L C 1.003 177.915 176.870 0.070 0.000 1.108 382 L CA 0.674 55.546 54.840 0.054 0.000 0.830 382 L CB -0.137 41.934 42.059 0.020 0.000 0.959 382 L HN 0.410 nan 8.230 nan 0.000 0.457 383 E N -1.714 118.541 120.200 0.091 0.000 3.315 383 E HA 0.089 4.440 4.350 0.002 0.000 0.153 383 E C 1.127 177.788 176.600 0.102 0.000 0.934 383 E CA 0.312 56.792 56.400 0.133 0.000 1.426 383 E CB -0.451 29.311 29.700 0.104 0.000 1.048 383 E HN 0.063 nan 8.360 nan 0.000 0.422 384 G N 1.647 110.521 108.800 0.123 0.000 2.485 384 G HA2 -0.273 3.688 3.960 0.002 0.000 0.221 384 G HA3 -0.273 3.688 3.960 0.002 0.000 0.221 384 G C 1.510 176.547 174.900 0.228 0.000 1.115 384 G CA 0.412 45.614 45.100 0.170 0.000 0.751 384 G HN 0.159 nan 8.290 nan 0.000 0.567 385 R N -0.083 120.526 120.500 0.181 0.000 2.356 385 R HA 0.156 4.497 4.340 0.002 0.000 0.234 385 R C 0.656 176.928 176.300 -0.046 0.000 0.929 385 R CA -0.237 55.954 56.100 0.152 0.000 1.084 385 R CB 0.184 30.578 30.300 0.157 0.000 1.105 385 R HN 0.174 nan 8.270 nan 0.000 0.515 386 K N 2.510 122.755 120.400 -0.258 0.000 2.383 386 K HA 0.128 4.449 4.320 0.002 0.000 0.286 386 K C -2.337 174.038 176.600 -0.376 0.000 1.051 386 K CA -1.836 54.015 56.287 -0.728 0.000 0.974 386 K CB 0.660 32.805 32.500 -0.592 0.000 0.968 386 K HN -0.219 nan 8.250 nan 0.000 0.475 387 P HA 0.009 nan 4.420 nan 0.000 0.264 387 P C 0.222 177.433 177.300 -0.148 0.000 1.193 387 P CA 0.664 63.663 63.100 -0.168 0.000 0.763 387 P CB 0.758 32.382 31.700 -0.128 0.000 0.810 388 G N 1.635 110.375 108.800 -0.099 0.000 2.179 388 G HA2 -0.265 3.697 3.960 0.002 0.000 0.260 388 G HA3 -0.265 3.697 3.960 0.002 0.000 0.260 388 G C -0.045 174.798 174.900 -0.096 0.000 0.977 388 G CA -0.242 44.806 45.100 -0.086 0.000 0.641 388 G HN 0.587 nan 8.290 nan 0.000 0.533 389 L N 2.478 123.633 121.223 -0.113 0.000 2.485 389 L HA 0.601 4.942 4.340 0.002 0.000 0.275 389 L C 0.981 177.785 176.870 -0.110 0.000 1.207 389 L CA 1.196 55.966 54.840 -0.117 0.000 0.855 389 L CB 0.747 42.729 42.059 -0.127 0.000 1.114 389 L HN 0.548 nan 8.230 nan 0.000 0.485 390 T N 3.470 117.960 114.554 -0.107 0.000 2.893 390 T HA 0.698 5.049 4.350 0.002 0.000 0.291 390 T C -0.378 174.260 174.700 -0.104 0.000 1.028 390 T CA -0.922 61.124 62.100 -0.090 0.000 0.995 390 T CB 1.167 69.986 68.868 -0.081 0.000 1.051 390 T HN 0.511 nan 8.240 nan 0.000 0.470 391 L N 1.131 122.314 121.223 -0.066 0.000 2.303 391 L HA 0.858 5.200 4.340 0.002 0.000 0.266 391 L C 0.828 177.764 176.870 0.110 0.000 1.011 391 L CA -1.078 53.705 54.840 -0.095 0.000 0.818 391 L CB 2.013 43.903 42.059 -0.282 0.000 1.326 391 L HN 1.003 nan 8.230 nan 0.000 0.435 392 G N 0.354 109.203 108.800 0.082 0.000 3.016 392 G HA2 0.720 4.681 3.960 0.002 0.000 0.270 392 G HA3 0.720 4.681 3.960 0.002 0.000 0.270 392 G C -1.031 173.984 174.900 0.192 0.000 1.352 392 G CA -0.651 44.566 45.100 0.195 0.000 1.060 392 G HN 0.384 nan 8.290 nan 0.000 0.538 393 I N 1.182 121.874 120.570 0.203 0.000 2.362 393 I HA 0.434 4.606 4.170 0.002 0.000 0.289 393 I C 1.230 177.409 176.117 0.104 0.000 0.994 393 I CA 0.172 61.557 61.300 0.142 0.000 1.158 393 I CB 1.107 39.205 38.000 0.165 0.000 1.315 393 I HN 0.964 nan 8.210 nan 0.000 0.451 394 G N 5.108 113.960 108.800 0.086 0.000 2.672 394 G HA2 -0.348 3.614 3.960 0.002 0.000 0.324 394 G HA3 -0.348 3.614 3.960 0.002 0.000 0.324 394 G C 0.826 175.774 174.900 0.080 0.000 1.286 394 G CA 0.579 45.730 45.100 0.085 0.000 1.004 394 G HN 0.628 nan 8.290 nan 0.000 0.548 395 c N 1.826 120.467 118.600 0.070 0.000 2.562 395 c HA 0.349 4.921 4.570 0.002 0.000 0.266 395 c C 1.389 175.509 174.090 0.051 0.000 1.382 395 c CA 0.300 56.664 56.329 0.058 0.000 1.742 395 c CB -1.412 41.129 42.510 0.051 0.000 1.812 395 c HN 0.553 nan 8.230 nan 0.000 0.559 396 E N 0.938 121.174 120.200 0.060 0.000 2.392 396 E HA 0.112 4.464 4.350 0.002 0.000 0.259 396 E C 0.304 176.930 176.600 0.043 0.000 1.108 396 E CA 0.103 56.535 56.400 0.053 0.000 0.916 396 E CB 0.534 30.275 29.700 0.068 0.000 0.989 396 E HN 0.286 nan 8.360 nan 0.000 0.432 397 T N 1.748 116.315 114.554 0.021 0.000 2.867 397 T HA 0.038 4.389 4.350 0.002 0.000 0.290 397 T C 0.108 174.801 174.700 -0.011 0.000 1.025 397 T CA -0.018 62.080 62.100 -0.003 0.000 1.146 397 T CB 0.294 69.148 68.868 -0.023 0.000 1.024 397 T HN 0.534 nan 8.240 nan 0.000 0.519 398 A N 2.494 125.300 122.820 -0.023 0.000 2.540 398 A HA 0.297 4.618 4.320 0.002 0.000 0.239 398 A C 1.097 178.620 177.584 -0.102 0.000 1.061 398 A CA -0.078 51.937 52.037 -0.037 0.000 0.758 398 A CB 0.163 19.133 19.000 -0.050 0.000 0.991 398 A HN 0.911 nan 8.150 nan 0.000 0.502 399 Q N 1.489 121.189 119.800 -0.168 0.000 2.485 399 Q HA 0.233 4.574 4.340 0.002 0.000 0.228 399 Q C -0.875 174.857 176.000 -0.447 0.000 0.763 399 Q CA 0.392 55.957 55.803 -0.396 0.000 0.959 399 Q CB 0.282 28.616 28.738 -0.673 0.000 1.314 399 Q HN 0.615 nan 8.270 nan 0.000 0.508 400 F N 3.403 123.324 119.950 -0.048 0.000 2.404 400 F HA 0.498 5.027 4.527 0.003 0.000 0.358 400 F C -1.949 173.800 175.800 -0.084 0.000 1.120 400 F CA -2.515 55.454 58.000 -0.050 0.000 1.144 400 F CB 0.872 39.856 39.000 -0.027 0.000 1.133 400 F HN -0.053 nan 8.300 nan 0.000 0.495 401 P HA 0.003 nan 4.420 nan 0.000 0.267 401 P C 1.059 178.344 177.300 -0.024 0.000 1.209 401 P CA 0.033 63.129 63.100 -0.007 0.000 0.763 401 P CB 0.807 32.499 31.700 -0.014 0.000 0.816 402 L N 6.708 127.880 121.223 -0.086 0.000 2.021 402 L HA -0.180 4.161 4.340 0.002 0.000 0.215 402 L C -0.792 176.017 176.870 -0.103 0.000 1.074 402 L CA 2.522 57.277 54.840 -0.140 0.000 0.760 402 L CB -1.467 40.464 42.059 -0.214 0.000 0.889 402 L HN 0.382 nan 8.230 nan 0.000 0.433 403 P HA -0.221 nan 4.420 nan 0.000 0.216 403 P C 1.239 178.468 177.300 -0.117 0.000 1.153 403 P CA 1.298 64.389 63.100 -0.015 0.000 0.858 403 P CB -0.007 31.707 31.700 0.023 0.000 0.789 404 Q N -0.364 119.391 119.800 -0.076 0.000 2.172 404 Q HA -0.067 4.274 4.340 0.002 0.000 0.200 404 Q C 1.933 177.864 176.000 -0.114 0.000 0.964 404 Q CA 1.258 57.020 55.803 -0.069 0.000 0.855 404 Q CB -1.234 27.501 28.738 -0.004 0.000 0.918 404 Q HN 0.004 nan 8.270 nan 0.000 0.444 405 V N -0.116 119.733 119.914 -0.109 0.000 2.295 405 V HA -0.203 3.919 4.120 0.002 0.000 0.246 405 V C 2.184 178.116 176.094 -0.270 0.000 1.049 405 V CA 1.939 64.173 62.300 -0.110 0.000 1.024 405 V CB -1.387 30.447 31.823 0.018 0.000 0.648 405 V HN 0.544 nan 8.190 nan 0.000 0.447 406 G N -0.308 108.156 108.800 -0.561 0.000 2.446 406 G HA2 -0.291 3.671 3.960 0.002 0.000 0.217 406 G HA3 -0.291 3.671 3.960 0.002 0.000 0.217 406 G C 1.670 176.170 174.900 -0.665 0.000 1.168 406 G CA 1.085 45.459 45.100 -1.211 0.000 0.771 406 G HN 0.477 nan 8.290 nan 0.000 0.551 407 K N 0.020 120.146 120.400 -0.456 0.000 2.097 407 K HA -0.069 4.253 4.320 0.002 0.000 0.206 407 K C 2.148 178.693 176.600 -0.092 0.000 1.049 407 K CA 1.145 57.323 56.287 -0.181 0.000 0.933 407 K CB -0.120 32.311 32.500 -0.115 0.000 0.717 407 K HN 0.233 nan 8.250 nan 0.000 0.442 408 D N 0.726 121.044 120.400 -0.135 0.000 2.097 408 D HA -0.152 4.490 4.640 0.002 0.000 0.195 408 D C 1.931 178.137 176.300 -0.157 0.000 0.989 408 D CA 0.883 54.818 54.000 -0.109 0.000 0.827 408 D CB 0.111 40.843 40.800 -0.112 0.000 0.966 408 D HN 0.009 nan 8.370 nan 0.000 0.456 409 L N 0.162 121.224 121.223 -0.268 0.000 2.042 409 L HA -0.162 4.179 4.340 0.002 0.000 0.210 409 L C 2.022 178.669 176.870 -0.371 0.000 1.076 409 L CA 1.550 56.110 54.840 -0.467 0.000 0.749 409 L CB -0.840 40.858 42.059 -0.601 0.000 0.893 409 L HN -0.053 nan 8.230 nan 0.000 0.432 410 F N -0.396 119.398 119.950 -0.260 0.000 2.407 410 F HA -0.027 4.501 4.527 0.002 0.000 0.299 410 F C 2.540 178.292 175.800 -0.081 0.000 1.097 410 F CA 0.826 58.749 58.000 -0.129 0.000 1.422 410 F CB -0.332 38.636 39.000 -0.054 0.000 1.067 410 F HN 0.016 nan 8.300 nan 0.000 0.539 411 R N 0.216 120.747 120.500 0.052 0.000 2.105 411 R HA -0.167 4.175 4.340 0.002 0.000 0.239 411 R C 1.605 177.914 176.300 0.016 0.000 1.135 411 R CA 1.770 57.892 56.100 0.036 0.000 0.967 411 R CB -0.320 29.992 30.300 0.021 0.000 0.861 411 R HN 0.199 nan 8.270 nan 0.000 0.442 412 D N 0.136 120.518 120.400 -0.029 0.000 2.137 412 D HA -0.078 4.564 4.640 0.002 0.000 0.202 412 D C 1.875 178.167 176.300 -0.014 0.000 0.970 412 D CA 0.853 54.871 54.000 0.030 0.000 0.837 412 D CB -0.099 40.787 40.800 0.142 0.000 0.981 412 D HN 0.163 nan 8.370 nan 0.000 0.475 413 L N 0.353 121.470 121.223 -0.175 0.000 2.131 413 L HA -0.137 4.204 4.340 0.002 0.000 0.210 413 L C 2.250 179.083 176.870 -0.061 0.000 1.092 413 L CA 0.776 55.494 54.840 -0.204 0.000 0.759 413 L CB -0.318 41.445 42.059 -0.493 0.000 0.903 413 L HN -0.032 nan 8.230 nan 0.000 0.435 414 K N 0.972 121.376 120.400 0.007 0.000 2.097 414 K HA -0.146 4.175 4.320 0.002 0.000 0.206 414 K C 2.137 178.765 176.600 0.047 0.000 1.049 414 K CA 1.473 57.802 56.287 0.069 0.000 0.933 414 K CB -0.097 32.462 32.500 0.099 0.000 0.717 414 K HN 0.140 nan 8.250 nan 0.000 0.442 415 R N -0.547 119.975 120.500 0.037 0.000 2.092 415 R HA -0.023 4.318 4.340 0.002 0.000 0.231 415 R C 2.166 178.479 176.300 0.021 0.000 1.119 415 R CA 1.254 57.375 56.100 0.035 0.000 0.970 415 R CB -0.321 30.007 30.300 0.047 0.000 0.864 415 R HN -0.005 nan 8.270 nan 0.000 0.440 416 V N 1.056 120.978 119.914 0.013 0.000 2.407 416 V HA -0.238 3.883 4.120 0.002 0.000 0.248 416 V C 2.431 178.479 176.094 -0.077 0.000 1.055 416 V CA 1.943 64.229 62.300 -0.024 0.000 1.049 416 V CB -0.712 31.093 31.823 -0.029 0.000 0.662 416 V HN 0.393 nan 8.190 nan 0.000 0.455 417 A N -0.765 122.030 122.820 -0.042 0.000 1.902 417 A HA -0.302 4.020 4.320 0.002 0.000 0.217 417 A C 2.195 179.791 177.584 0.020 0.000 1.181 417 A CA 2.019 54.050 52.037 -0.010 0.000 0.623 417 A CB -0.500 18.567 19.000 0.112 0.000 0.818 417 A HN 0.593 nan 8.150 nan 0.000 0.443 418 Q N -0.952 118.865 119.800 0.028 0.000 2.096 418 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 418 Q C 2.195 178.198 176.000 0.004 0.000 0.982 418 Q CA 2.130 57.950 55.803 0.030 0.000 0.850 418 Q CB -0.342 28.412 28.738 0.027 0.000 0.901 418 Q HN 0.693 nan 8.270 nan 0.000 0.422 419 T N 0.882 115.422 114.554 -0.023 0.000 2.788 419 T HA -0.095 4.256 4.350 0.002 0.000 0.268 419 T C 1.751 176.419 174.700 -0.054 0.000 1.044 419 T CA 0.824 62.901 62.100 -0.040 0.000 1.139 419 T CB -0.114 68.727 68.868 -0.045 0.000 0.867 419 T HN 0.176 nan 8.240 nan 0.000 0.454 420 L N 0.681 121.837 121.223 -0.111 0.000 2.109 420 L HA -0.065 4.277 4.340 0.002 0.000 0.207 420 L C 2.439 179.331 176.870 0.035 0.000 1.086 420 L CA 1.034 55.781 54.840 -0.155 0.000 0.760 420 L CB -0.411 41.282 42.059 -0.609 0.000 0.910 420 L HN 0.136 nan 8.230 nan 0.000 0.437 421 D N -0.527 119.936 120.400 0.104 0.000 2.178 421 D HA -0.155 4.486 4.640 0.002 0.000 0.201 421 D C 2.344 178.698 176.300 0.091 0.000 0.980 421 D CA 1.675 55.777 54.000 0.169 0.000 0.842 421 D CB 0.015 40.910 40.800 0.158 0.000 0.948 421 D HN 0.319 nan 8.370 nan 0.000 0.472 422 S N 0.293 116.022 115.700 0.048 0.000 2.461 422 S HA -0.060 4.411 4.470 0.002 0.000 0.228 422 S C 2.109 176.720 174.600 0.018 0.000 1.005 422 S CA 0.241 58.456 58.200 0.026 0.000 0.942 422 S CB -0.499 62.705 63.200 0.006 0.000 0.776 422 S HN 0.499 nan 8.310 nan 0.000 0.514 423 I N -1.796 118.786 120.570 0.019 0.000 3.030 423 I HA 0.256 4.428 4.170 0.002 0.000 0.270 423 I C 1.630 177.769 176.117 0.037 0.000 1.211 423 I CA 0.496 61.805 61.300 0.015 0.000 1.479 423 I CB -0.250 37.752 38.000 0.002 0.000 1.105 423 I HN 0.081 nan 8.210 nan 0.000 0.447 424 N N 1.689 120.429 118.700 0.068 0.000 2.356 424 N HA 0.171 4.913 4.740 0.002 0.000 0.178 424 N C 0.800 176.348 175.510 0.064 0.000 1.075 424 N CA 1.090 54.190 53.050 0.084 0.000 0.889 424 N CB 0.701 39.280 38.487 0.153 0.000 0.999 424 N HN 0.563 nan 8.380 nan 0.000 0.464 425 G N 0.054 108.889 108.800 0.057 0.000 2.728 425 G HA2 0.235 4.196 3.960 0.002 0.000 0.686 425 G HA3 0.235 4.196 3.960 0.002 0.000 0.686 425 G C 0.144 175.077 174.900 0.056 0.000 1.337 425 G CA -0.189 44.939 45.100 0.046 0.000 0.861 425 G HN 0.640 nan 8.290 nan 0.000 0.597 426 G N -0.484 108.344 108.800 0.047 0.000 2.660 426 G HA2 0.542 4.504 3.960 0.002 0.000 0.247 426 G HA3 0.542 4.504 3.960 0.002 0.000 0.247 426 G C 0.219 175.156 174.900 0.062 0.000 1.328 426 G CA 1.168 46.295 45.100 0.046 0.000 0.884 426 G HN 2.654 nan 8.290 nan 0.000 0.531 427 E N -1.380 118.853 120.200 0.056 0.000 2.995 427 E HA 0.771 5.122 4.350 0.002 0.000 0.203 427 E C 1.497 178.141 176.600 0.073 0.000 0.980 427 E CA 1.428 57.871 56.400 0.072 0.000 1.172 427 E CB 0.374 30.108 29.700 0.056 0.000 1.088 427 E HN 2.146 nan 8.360 nan 0.000 0.463 428 A N -0.426 122.423 122.820 0.047 0.000 1.897 428 A HA 0.051 4.372 4.320 0.002 0.000 0.215 428 A C 2.023 179.598 177.584 -0.015 0.000 1.181 428 A CA 1.433 53.455 52.037 -0.024 0.000 0.620 428 A CB -0.536 18.394 19.000 -0.117 0.000 0.821 428 A HN 0.541 nan 8.150 nan 0.000 0.443 429 Y N 0.334 120.676 120.300 0.070 0.000 2.200 429 Y HA -0.219 4.332 4.550 0.002 0.000 0.290 429 Y C 2.756 178.714 175.900 0.096 0.000 1.137 429 Y CA 1.942 60.092 58.100 0.083 0.000 1.163 429 Y CB -0.493 38.007 38.460 0.067 0.000 0.988 429 Y HN 0.407 nan 8.280 nan 0.000 0.518 430 Q N -0.284 119.658 119.800 0.238 0.000 2.124 430 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 430 Q C 2.124 178.212 176.000 0.148 0.000 0.977 430 Q CA 1.556 57.462 55.803 0.172 0.000 0.850 430 Q CB -0.161 28.653 28.738 0.127 0.000 0.901 430 Q HN 0.134 nan 8.270 nan 0.000 0.429 431 K N 0.688 121.158 120.400 0.117 0.000 2.097 431 K HA -0.113 4.208 4.320 0.002 0.000 0.206 431 K C 1.748 178.417 176.600 0.115 0.000 1.049 431 K CA 1.030 57.372 56.287 0.091 0.000 0.933 431 K CB -0.387 32.148 32.500 0.058 0.000 0.717 431 K HN 0.038 nan 8.250 nan 0.000 0.442 432 V N -0.020 119.983 119.914 0.149 0.000 2.358 432 V HA -0.306 3.816 4.120 0.002 0.000 0.246 432 V C 2.434 178.699 176.094 0.285 0.000 1.047 432 V CA 1.809 64.229 62.300 0.201 0.000 1.035 432 V CB -0.510 31.451 31.823 0.230 0.000 0.658 432 V HN 0.441 nan 8.190 nan 0.000 0.452 433 C N 0.116 119.612 119.300 0.326 0.000 2.413 433 C HA -0.179 4.282 4.460 0.002 0.000 0.276 433 C C 2.538 177.676 174.990 0.248 0.000 1.236 433 C CA 1.085 60.371 59.018 0.447 0.000 1.735 433 C CB -1.059 26.910 27.740 0.382 0.000 2.031 433 C HN 0.608 nan 8.230 nan 0.000 0.474 434 D N 0.401 120.891 120.400 0.150 0.000 2.117 434 D HA -0.106 4.535 4.640 0.002 0.000 0.197 434 D C 2.090 178.397 176.300 0.012 0.000 0.987 434 D CA 1.149 55.187 54.000 0.065 0.000 0.829 434 D CB -0.499 40.334 40.800 0.056 0.000 0.961 434 D HN 0.633 nan 8.370 nan 0.000 0.460 435 E N 0.161 120.381 120.200 0.035 0.000 2.077 435 E HA -0.081 4.271 4.350 0.002 0.000 0.193 435 E C 2.273 178.830 176.600 -0.072 0.000 0.989 435 E CA 0.546 56.945 56.400 -0.002 0.000 0.800 435 E CB -0.002 29.719 29.700 0.036 0.000 0.746 435 E HN 0.260 nan 8.360 nan 0.000 0.452 436 L N 0.334 121.505 121.223 -0.087 0.000 2.270 436 L HA -0.033 4.308 4.340 0.002 0.000 0.210 436 L C 2.456 179.034 176.870 -0.487 0.000 1.104 436 L CA 0.063 54.751 54.840 -0.254 0.000 0.804 436 L CB -0.060 41.919 42.059 -0.133 0.000 0.937 436 L HN 0.057 nan 8.230 nan 0.000 0.450 437 V N 0.421 119.997 119.914 -0.564 0.000 2.594 437 V HA -0.252 3.869 4.120 0.002 0.000 0.253 437 V C 2.579 178.551 176.094 -0.202 0.000 1.069 437 V CA 1.734 63.716 62.300 -0.530 0.000 1.082 437 V CB -0.111 31.483 31.823 -0.380 0.000 0.680 437 V HN 0.427 nan 8.190 nan 0.000 0.469 438 A N -1.271 121.442 122.820 -0.178 0.000 2.076 438 A HA -0.251 4.070 4.320 0.002 0.000 0.220 438 A C 2.237 179.732 177.584 -0.147 0.000 1.160 438 A CA 2.038 54.005 52.037 -0.117 0.000 0.653 438 A CB -1.162 17.783 19.000 -0.092 0.000 0.801 438 A HN 0.685 nan 8.150 nan 0.000 0.455 439 C N -1.809 117.331 119.300 -0.267 0.000 2.448 439 C HA 0.018 4.480 4.460 0.002 0.000 0.280 439 C C 2.150 176.962 174.990 -0.297 0.000 1.398 439 C CA 0.366 59.179 59.018 -0.341 0.000 1.774 439 C CB -1.764 25.645 27.740 -0.552 0.000 1.888 439 C HN 0.656 nan 8.230 nan 0.000 0.519 440 F N 0.929 120.838 119.950 -0.067 0.000 2.407 440 F HA -0.040 4.488 4.527 0.002 0.000 0.299 440 F C 2.082 177.857 175.800 -0.043 0.000 1.097 440 F CA 1.170 59.139 58.000 -0.050 0.000 1.422 440 F CB -0.437 38.470 39.000 -0.155 0.000 1.067 440 F HN 0.249 nan 8.300 nan 0.000 0.539 441 D N -0.838 119.601 120.400 0.065 0.000 2.333 441 D HA -0.027 4.614 4.640 0.002 0.000 0.208 441 D C 0.247 176.551 176.300 0.008 0.000 0.984 441 D CA 0.779 54.797 54.000 0.030 0.000 0.873 441 D CB -0.020 40.784 40.800 0.006 0.000 0.935 441 D HN 0.103 nan 8.370 nan 0.000 0.521 442 N N 0.106 118.796 118.700 -0.016 0.000 2.653 442 N HA 0.099 4.841 4.740 0.002 0.000 0.261 442 N C -2.328 173.151 175.510 -0.053 0.000 1.216 442 N CA -1.407 51.627 53.050 -0.026 0.000 0.784 442 N CB 1.799 40.264 38.487 -0.037 0.000 1.327 442 N HN -0.249 nan 8.380 nan 0.000 0.539 443 P HA -0.033 nan 4.420 nan 0.000 0.228 443 P C 0.226 177.468 177.300 -0.097 0.000 1.151 443 P CA 0.747 63.801 63.100 -0.077 0.000 0.770 443 P CB 0.525 32.238 31.700 0.022 0.000 0.786 444 D N -0.376 119.994 120.400 -0.050 0.000 2.350 444 D HA -0.011 4.630 4.640 0.002 0.000 0.216 444 D C 1.838 178.098 176.300 -0.066 0.000 0.968 444 D CA 0.573 54.547 54.000 -0.043 0.000 0.894 444 D CB -0.073 40.715 40.800 -0.018 0.000 0.909 444 D HN 0.288 nan 8.370 nan 0.000 0.520 445 L N 0.719 121.883 121.223 -0.098 0.000 2.418 445 L HA -0.016 4.326 4.340 0.002 0.000 0.218 445 L C 1.394 178.203 176.870 -0.102 0.000 1.125 445 L CA 0.288 55.066 54.840 -0.102 0.000 0.835 445 L CB -0.226 41.760 42.059 -0.121 0.000 0.953 445 L HN 0.021 nan 8.230 nan 0.000 0.454 446 T N -3.563 110.884 114.554 -0.177 0.000 2.802 446 T HA -0.011 4.340 4.350 0.002 0.000 0.305 446 T C 1.108 175.866 174.700 0.097 0.000 1.053 446 T CA -0.460 61.510 62.100 -0.218 0.000 1.058 446 T CB 0.533 69.103 68.868 -0.496 0.000 0.988 446 T HN -0.101 nan 8.240 nan 0.000 0.539 447 F N 1.222 121.150 119.950 -0.037 0.000 2.161 447 F HA -0.078 4.451 4.527 0.002 0.000 0.300 447 F C 2.986 178.857 175.800 0.118 0.000 1.089 447 F CA 1.246 59.350 58.000 0.174 0.000 1.282 447 F CB -1.467 37.667 39.000 0.222 0.000 1.010 447 F HN 0.798 nan 8.300 nan 0.000 0.485 448 S N -0.279 115.531 115.700 0.184 0.000 2.414 448 S HA 0.054 4.525 4.470 0.002 0.000 0.227 448 S C 2.247 176.884 174.600 0.061 0.000 1.022 448 S CA 0.561 58.818 58.200 0.096 0.000 0.958 448 S CB -0.774 62.449 63.200 0.038 0.000 0.797 448 S HN 0.196 nan 8.310 nan 0.000 0.493 449 A N 2.615 125.453 122.820 0.029 0.000 1.902 449 A HA -0.008 4.313 4.320 0.002 0.000 0.217 449 A C 2.385 179.993 177.584 0.040 0.000 1.181 449 A CA 1.337 53.386 52.037 0.019 0.000 0.623 449 A CB -0.608 18.388 19.000 -0.007 0.000 0.818 449 A HN 0.546 nan 8.150 nan 0.000 0.443 450 R N -1.155 119.393 120.500 0.079 0.000 2.073 450 R HA -0.093 4.248 4.340 0.002 0.000 0.234 450 R C 1.980 178.406 176.300 0.210 0.000 1.134 450 R CA 1.589 57.758 56.100 0.116 0.000 0.952 450 R CB -0.487 29.839 30.300 0.044 0.000 0.850 450 R HN 0.499 nan 8.270 nan 0.000 0.433 451 I N 0.561 121.270 120.570 0.232 0.000 2.546 451 I HA -0.141 4.030 4.170 0.002 0.000 0.255 451 I C 1.777 177.891 176.117 -0.004 0.000 1.163 451 I CA 0.791 62.136 61.300 0.074 0.000 1.457 451 I CB -0.075 37.845 38.000 -0.134 0.000 1.092 451 I HN 0.087 nan 8.210 nan 0.000 0.434 452 L N 0.488 121.706 121.223 -0.009 0.000 2.056 452 L HA -0.141 4.200 4.340 0.002 0.000 0.207 452 L C 2.575 179.386 176.870 -0.098 0.000 1.078 452 L CA 1.701 56.493 54.840 -0.080 0.000 0.749 452 L CB -0.714 41.295 42.059 -0.084 0.000 0.901 452 L HN 0.139 nan 8.230 nan 0.000 0.433 453 R N -1.111 119.363 120.500 -0.043 0.000 2.105 453 R HA -0.174 4.167 4.340 0.002 0.000 0.239 453 R C 2.523 178.805 176.300 -0.030 0.000 1.135 453 R CA 1.585 57.660 56.100 -0.040 0.000 0.967 453 R CB -0.586 29.708 30.300 -0.010 0.000 0.861 453 R HN 0.527 nan 8.270 nan 0.000 0.442 454 S N 0.160 115.865 115.700 0.008 0.000 2.395 454 S HA -0.068 4.403 4.470 0.002 0.000 0.225 454 S C 1.953 176.550 174.600 -0.005 0.000 1.027 454 S CA 0.750 58.971 58.200 0.034 0.000 0.965 454 S CB 0.078 63.350 63.200 0.120 0.000 0.812 454 S HN 0.179 nan 8.310 nan 0.000 0.482 455 M N 0.599 120.171 119.600 -0.046 0.000 2.175 455 M HA 0.095 4.576 4.480 0.002 0.000 0.264 455 M C 1.904 178.144 176.300 -0.100 0.000 1.063 455 M CA 1.205 56.464 55.300 -0.068 0.000 1.119 455 M CB -0.386 32.160 32.600 -0.090 0.000 1.377 455 M HN 0.344 nan 8.290 nan 0.000 0.415 456 I N 0.143 120.618 120.570 -0.158 0.000 2.454 456 I HA -0.300 3.871 4.170 0.002 0.000 0.254 456 I C 1.554 177.623 176.117 -0.080 0.000 1.156 456 I CA 0.991 62.187 61.300 -0.173 0.000 1.433 456 I CB -0.434 37.426 38.000 -0.233 0.000 1.082 456 I HN 0.258 nan 8.210 nan 0.000 0.432 457 D N -0.322 120.049 120.400 -0.049 0.000 2.213 457 D HA -0.074 4.567 4.640 0.002 0.000 0.205 457 D C 2.168 178.464 176.300 -0.007 0.000 0.961 457 D CA 1.892 55.878 54.000 -0.023 0.000 0.853 457 D CB 0.122 40.914 40.800 -0.014 0.000 0.967 457 D HN 0.401 nan 8.370 nan 0.000 0.496 458 T N -3.486 111.068 114.554 -0.000 0.000 2.964 458 T HA 0.458 4.810 4.350 0.002 0.000 0.250 458 T C 0.985 175.704 174.700 0.030 0.000 0.982 458 T CA 0.492 62.604 62.100 0.020 0.000 0.959 458 T CB 1.485 70.372 68.868 0.031 0.000 1.141 458 T HN 0.248 nan 8.240 nan 0.000 0.494 459 G N 0.995 109.802 108.800 0.012 0.000 2.570 459 G HA2 -0.040 3.922 3.960 0.002 0.000 0.686 459 G HA3 -0.040 3.922 3.960 0.002 0.000 0.686 459 G C 0.317 175.233 174.900 0.026 0.000 1.257 459 G CA -0.421 44.689 45.100 0.016 0.000 0.846 459 G HN 0.271 nan 8.290 nan 0.000 0.627 460 I N 1.247 121.833 120.570 0.027 0.000 2.091 460 I HA -0.193 3.978 4.170 0.002 0.000 0.239 460 I C 3.099 179.308 176.117 0.153 0.000 1.061 460 I CA 2.389 63.728 61.300 0.065 0.000 1.317 460 I CB -0.840 37.214 38.000 0.091 0.000 1.031 460 I HN 0.802 nan 8.210 nan 0.000 0.401 461 G N 0.638 109.514 108.800 0.128 0.000 2.514 461 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 461 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 461 G C 1.690 176.807 174.900 0.362 0.000 1.198 461 G CA 1.062 46.341 45.100 0.298 0.000 0.780 461 G HN 0.517 nan 8.290 nan 0.000 0.565 462 G N 0.196 109.123 108.800 0.212 0.000 2.553 462 G HA2 -0.247 3.715 3.960 0.002 0.000 0.218 462 G HA3 -0.247 3.715 3.960 0.002 0.000 0.218 462 G C 1.885 176.853 174.900 0.114 0.000 1.195 462 G CA 2.034 47.223 45.100 0.149 0.000 0.779 462 G HN 0.414 nan 8.290 nan 0.000 0.577 463 T N 0.967 115.570 114.554 0.081 0.000 2.708 463 T HA -0.034 4.317 4.350 0.002 0.000 0.266 463 T C 2.499 177.209 174.700 0.016 0.000 1.037 463 T CA 1.596 63.748 62.100 0.087 0.000 1.146 463 T CB -0.816 68.057 68.868 0.008 0.000 0.865 463 T HN 0.397 nan 8.240 nan 0.000 0.435 464 G N 1.945 110.610 108.800 -0.225 0.000 2.491 464 G HA2 -0.274 3.688 3.960 0.002 0.000 0.218 464 G HA3 -0.274 3.688 3.960 0.002 0.000 0.218 464 G C 1.601 176.302 174.900 -0.331 0.000 1.180 464 G CA 0.975 45.599 45.100 -0.795 0.000 0.774 464 G HN 0.448 nan 8.290 nan 0.000 0.562 465 K N 0.618 121.073 120.400 0.092 0.000 2.057 465 K HA 0.043 4.364 4.320 0.002 0.000 0.207 465 K C 2.994 179.621 176.600 0.046 0.000 1.049 465 K CA 0.991 57.386 56.287 0.180 0.000 0.931 465 K CB -0.270 32.375 32.500 0.242 0.000 0.714 465 K HN 0.280 nan 8.250 nan 0.000 0.440 466 A N 1.178 124.005 122.820 0.013 0.000 1.858 466 A HA -0.162 4.159 4.320 0.002 0.000 0.216 466 A C 2.004 179.452 177.584 -0.226 0.000 1.190 466 A CA 1.388 53.368 52.037 -0.096 0.000 0.617 466 A CB -0.817 18.112 19.000 -0.119 0.000 0.827 466 A HN 0.178 nan 8.150 nan 0.000 0.443 467 F N 0.203 119.949 119.950 -0.341 0.000 2.095 467 F HA -0.137 4.391 4.527 0.002 0.000 0.298 467 F C 2.851 178.319 175.800 -0.552 0.000 1.104 467 F CA 1.259 58.902 58.000 -0.596 0.000 1.232 467 F CB -0.620 38.011 39.000 -0.615 0.000 0.987 467 F HN 0.259 nan 8.300 nan 0.000 0.475 468 A N -0.372 122.395 122.820 -0.088 0.000 1.933 468 A HA -0.255 4.066 4.320 0.002 0.000 0.218 468 A C 2.057 179.659 177.584 0.031 0.000 1.175 468 A CA 1.966 54.021 52.037 0.030 0.000 0.628 468 A CB -0.815 18.247 19.000 0.104 0.000 0.814 468 A HN 0.386 nan 8.150 nan 0.000 0.444 469 E N 0.331 120.519 120.200 -0.020 0.000 2.051 469 E HA -0.057 4.294 4.350 0.002 0.000 0.192 469 E C 1.983 178.553 176.600 -0.051 0.000 0.991 469 E CA 1.729 58.117 56.400 -0.020 0.000 0.799 469 E CB -0.490 29.190 29.700 -0.032 0.000 0.748 469 E HN 0.444 nan 8.360 nan 0.000 0.449 470 A N -0.428 122.298 122.820 -0.157 0.000 1.933 470 A HA -0.145 4.177 4.320 0.002 0.000 0.218 470 A C 1.996 179.586 177.584 0.011 0.000 1.175 470 A CA 1.502 53.451 52.037 -0.147 0.000 0.628 470 A CB -0.898 17.919 19.000 -0.306 0.000 0.814 470 A HN 0.418 nan 8.150 nan 0.000 0.444 471 Y N -0.256 120.043 120.300 -0.001 0.000 2.263 471 Y HA -0.091 4.461 4.550 0.002 0.000 0.292 471 Y C 2.432 178.344 175.900 0.020 0.000 1.130 471 Y CA 0.805 58.916 58.100 0.018 0.000 1.179 471 Y CB -0.856 37.633 38.460 0.048 0.000 0.998 471 Y HN 0.391 nan 8.280 nan 0.000 0.532 472 R N 0.726 121.332 120.500 0.176 0.000 2.097 472 R HA -0.213 4.128 4.340 0.002 0.000 0.236 472 R C 1.872 178.208 176.300 0.061 0.000 1.135 472 R CA 2.104 58.265 56.100 0.102 0.000 0.934 472 R CB -0.249 30.095 30.300 0.074 0.000 0.846 472 R HN 0.291 nan 8.270 nan 0.000 0.431 473 N N 1.038 119.763 118.700 0.041 0.000 2.069 473 N HA -0.212 4.529 4.740 0.002 0.000 0.191 473 N C 1.797 177.322 175.510 0.026 0.000 1.031 473 N CA 1.351 54.413 53.050 0.020 0.000 0.852 473 N CB -0.667 37.822 38.487 0.002 0.000 1.018 473 N HN 0.205 nan 8.380 nan 0.000 0.423 474 L N 1.299 122.552 121.223 0.050 0.000 1.971 474 L HA -0.089 4.253 4.340 0.002 0.000 0.215 474 L C 2.063 178.951 176.870 0.029 0.000 1.072 474 L CA 1.514 56.383 54.840 0.048 0.000 0.758 474 L CB -0.832 41.284 42.059 0.095 0.000 0.889 474 L HN 0.135 nan 8.230 nan 0.000 0.433 475 L N -0.978 120.270 121.223 0.041 0.000 2.201 475 L HA -0.125 4.216 4.340 0.002 0.000 0.212 475 L C 2.676 179.543 176.870 -0.004 0.000 1.105 475 L CA 0.844 55.692 54.840 0.013 0.000 0.775 475 L CB -0.383 41.693 42.059 0.028 0.000 0.913 475 L HN 0.271 nan 8.230 nan 0.000 0.440 476 R N -0.796 119.702 120.500 -0.002 0.000 2.148 476 R HA -0.093 4.248 4.340 0.002 0.000 0.223 476 R C 2.071 178.358 176.300 -0.022 0.000 1.088 476 R CA 0.961 57.048 56.100 -0.023 0.000 0.985 476 R CB -0.045 30.241 30.300 -0.024 0.000 0.880 476 R HN 0.219 nan 8.270 nan 0.000 0.451 477 E N 0.530 120.722 120.200 -0.012 0.000 2.318 477 E HA 0.003 4.354 4.350 0.002 0.000 0.193 477 E C -0.084 176.508 176.600 -0.012 0.000 0.998 477 E CA 0.207 56.599 56.400 -0.012 0.000 0.859 477 E CB 0.153 29.848 29.700 -0.008 0.000 0.812 477 E HN 0.447 nan 8.360 nan 0.000 0.492 478 E N 1.597 121.788 120.200 -0.014 0.000 2.384 478 E HA 0.120 4.471 4.350 0.002 0.000 0.266 478 E C -2.337 174.254 176.600 -0.014 0.000 1.012 478 E CA -1.544 54.846 56.400 -0.016 0.000 0.901 478 E CB 0.579 30.264 29.700 -0.024 0.000 0.967 478 E HN 0.211 nan 8.360 nan 0.000 0.435 479 P HA 0.084 nan 4.420 nan 0.000 0.276 479 P C -0.395 176.901 177.300 -0.007 0.000 1.244 479 P CA -0.272 62.825 63.100 -0.004 0.000 0.801 479 P CB 0.583 32.282 31.700 -0.002 0.000 1.006 480 L N 1.542 122.769 121.223 0.006 0.000 2.461 480 L HA 0.058 4.400 4.340 0.002 0.000 0.272 480 L C 1.499 178.359 176.870 -0.018 0.000 1.197 480 L CA 0.525 55.367 54.840 0.003 0.000 0.836 480 L CB -0.071 42.017 42.059 0.048 0.000 1.105 480 L HN 0.520 nan 8.230 nan 0.000 0.477 481 E N 1.509 121.680 120.200 -0.048 0.000 2.357 481 E HA 0.108 4.459 4.350 0.002 0.000 0.202 481 E C 1.657 178.218 176.600 -0.064 0.000 0.855 481 E CA 0.262 56.633 56.400 -0.049 0.000 1.048 481 E CB 0.495 30.163 29.700 -0.053 0.000 1.037 481 E HN 0.589 nan 8.360 nan 0.000 0.499 482 I N 0.899 121.395 120.570 -0.124 0.000 2.947 482 I HA 0.063 4.235 4.170 0.002 0.000 0.263 482 I C 0.608 176.620 176.117 -0.175 0.000 1.130 482 I CA 0.207 61.430 61.300 -0.128 0.000 1.448 482 I CB 0.442 38.336 38.000 -0.176 0.000 1.222 482 I HN -0.088 nan 8.210 nan 0.000 0.453 483 L N 2.140 123.181 121.223 -0.303 0.000 2.292 483 L HA 0.340 4.681 4.340 0.002 0.000 0.284 483 L C 0.002 176.811 176.870 -0.101 0.000 1.065 483 L CA -0.234 54.398 54.840 -0.348 0.000 0.806 483 L CB 0.866 42.481 42.059 -0.739 0.000 1.175 483 L HN 0.122 nan 8.230 nan 0.000 0.431 484 R N 1.159 121.626 120.500 -0.056 0.000 2.549 484 R HA 0.126 4.467 4.340 0.002 0.000 0.267 484 R C 0.985 177.372 176.300 0.145 0.000 1.045 484 R CA -0.656 55.473 56.100 0.048 0.000 1.115 484 R CB 1.048 31.367 30.300 0.031 0.000 1.121 484 R HN 0.618 nan 8.270 nan 0.000 0.543 485 E N 1.295 121.602 120.200 0.178 0.000 2.147 485 E HA -0.292 4.059 4.350 0.002 0.000 0.199 485 E C 0.645 177.358 176.600 0.188 0.000 1.005 485 E CA 1.840 58.378 56.400 0.229 0.000 0.810 485 E CB 0.215 30.044 29.700 0.215 0.000 0.736 485 E HN 0.530 nan 8.360 nan 0.000 0.460 486 E N 0.559 120.832 120.200 0.121 0.000 2.274 486 E HA -0.130 4.221 4.350 0.002 0.000 0.194 486 E C 1.497 178.137 176.600 0.066 0.000 0.996 486 E CA 1.116 57.571 56.400 0.091 0.000 0.840 486 E CB 0.048 29.787 29.700 0.064 0.000 0.772 486 E HN 0.362 nan 8.360 nan 0.000 0.491 487 D N -0.365 120.050 120.400 0.025 0.000 2.183 487 D HA -0.094 4.547 4.640 0.002 0.000 0.203 487 D C 1.406 177.690 176.300 -0.026 0.000 0.969 487 D CA 0.779 54.762 54.000 -0.028 0.000 0.842 487 D CB -0.115 40.595 40.800 -0.150 0.000 0.957 487 D HN 0.214 nan 8.370 nan 0.000 0.484 488 F N 0.746 120.665 119.950 -0.051 0.000 2.206 488 F HA -0.115 4.414 4.527 0.002 0.000 0.298 488 F C 2.485 178.290 175.800 0.007 0.000 1.090 488 F CA 0.405 58.345 58.000 -0.099 0.000 1.323 488 F CB -0.509 38.003 39.000 -0.814 0.000 1.028 488 F HN -0.189 nan 8.300 nan 0.000 0.492 489 V N -0.107 119.927 119.914 0.200 0.000 2.307 489 V HA -0.291 3.830 4.120 0.002 0.000 0.245 489 V C 2.598 178.751 176.094 0.099 0.000 1.045 489 V CA 1.754 64.154 62.300 0.166 0.000 1.024 489 V CB -1.290 30.620 31.823 0.144 0.000 0.651 489 V HN 0.340 nan 8.190 nan 0.000 0.449 490 A N 0.037 122.894 122.820 0.063 0.000 1.892 490 A HA -0.309 4.012 4.320 0.002 0.000 0.218 490 A C 2.196 179.759 177.584 -0.035 0.000 1.188 490 A CA 2.391 54.438 52.037 0.018 0.000 0.631 490 A CB -0.583 18.424 19.000 0.012 0.000 0.822 490 A HN 0.565 nan 8.150 nan 0.000 0.447 491 E N -0.033 120.116 120.200 -0.085 0.000 2.106 491 E HA -0.169 4.182 4.350 0.002 0.000 0.192 491 E C 2.112 178.611 176.600 -0.168 0.000 0.984 491 E CA 1.346 57.569 56.400 -0.294 0.000 0.806 491 E CB -0.331 28.963 29.700 -0.677 0.000 0.750 491 E HN 0.562 nan 8.360 nan 0.000 0.458 492 R N 0.610 121.151 120.500 0.069 0.000 2.097 492 R HA -0.222 4.120 4.340 0.002 0.000 0.236 492 R C 2.094 178.443 176.300 0.081 0.000 1.135 492 R CA 2.204 58.404 56.100 0.168 0.000 0.934 492 R CB -0.344 30.085 30.300 0.215 0.000 0.846 492 R HN 0.259 nan 8.270 nan 0.000 0.431 493 E N -0.233 119.999 120.200 0.053 0.000 2.110 493 E HA -0.178 4.174 4.350 0.002 0.000 0.193 493 E C 1.968 178.570 176.600 0.003 0.000 0.988 493 E CA 1.175 57.595 56.400 0.033 0.000 0.804 493 E CB -0.139 29.580 29.700 0.033 0.000 0.745 493 E HN 0.532 nan 8.360 nan 0.000 0.458 494 A N 1.366 124.164 122.820 -0.037 0.000 1.930 494 A HA -0.192 4.129 4.320 0.002 0.000 0.217 494 A C 2.331 179.880 177.584 -0.057 0.000 1.175 494 A CA 1.817 53.818 52.037 -0.059 0.000 0.627 494 A CB -0.536 18.402 19.000 -0.104 0.000 0.815 494 A HN 0.330 nan 8.150 nan 0.000 0.443 495 S N -0.305 115.357 115.700 -0.064 0.000 2.371 495 S HA -0.148 4.324 4.470 0.002 0.000 0.224 495 S C 1.709 176.331 174.600 0.037 0.000 1.029 495 S CA 1.264 59.450 58.200 -0.022 0.000 0.978 495 S CB -0.471 62.739 63.200 0.017 0.000 0.833 495 S HN 0.624 nan 8.310 nan 0.000 0.466 496 E N 1.001 121.234 120.200 0.054 0.000 2.085 496 E HA -0.128 4.223 4.350 0.002 0.000 0.194 496 E C 2.432 179.054 176.600 0.036 0.000 0.994 496 E CA 0.971 57.406 56.400 0.058 0.000 0.801 496 E CB -0.150 29.587 29.700 0.062 0.000 0.743 496 E HN 0.440 nan 8.360 nan 0.000 0.453 497 R N 0.648 121.160 120.500 0.021 0.000 2.092 497 R HA -0.070 4.271 4.340 0.002 0.000 0.231 497 R C 2.162 178.467 176.300 0.009 0.000 1.119 497 R CA 1.025 57.132 56.100 0.012 0.000 0.970 497 R CB 0.051 30.353 30.300 0.004 0.000 0.864 497 R HN 0.074 nan 8.270 nan 0.000 0.440 498 R N -0.094 120.409 120.500 0.005 0.000 2.092 498 R HA -0.138 4.203 4.340 0.002 0.000 0.231 498 R C 2.381 178.691 176.300 0.017 0.000 1.119 498 R CA 1.468 57.570 56.100 0.004 0.000 0.970 498 R CB -0.184 30.112 30.300 -0.007 0.000 0.864 498 R HN 0.339 nan 8.270 nan 0.000 0.440 499 Q N 0.963 120.780 119.800 0.029 0.000 2.016 499 Q HA -0.231 4.111 4.340 0.002 0.000 0.200 499 Q C 1.977 177.992 176.000 0.025 0.000 0.978 499 Q CA 1.607 57.433 55.803 0.037 0.000 0.833 499 Q CB 0.111 28.885 28.738 0.059 0.000 0.895 499 Q HN 0.349 nan 8.270 nan 0.000 0.427 500 Q N 0.312 120.126 119.800 0.023 0.000 2.112 500 Q HA -0.260 4.082 4.340 0.002 0.000 0.206 500 Q C 1.955 177.960 176.000 0.009 0.000 0.987 500 Q CA 1.951 57.763 55.803 0.014 0.000 0.858 500 Q CB -0.124 28.623 28.738 0.015 0.000 0.905 500 Q HN 0.485 nan 8.270 nan 0.000 0.420 501 E N 0.285 120.490 120.200 0.009 0.000 2.110 501 E HA -0.218 4.133 4.350 0.002 0.000 0.193 501 E C 1.849 178.452 176.600 0.005 0.000 0.988 501 E CA 1.191 57.595 56.400 0.007 0.000 0.804 501 E CB -0.010 29.694 29.700 0.007 0.000 0.745 501 E HN 0.363 nan 8.360 nan 0.000 0.458 502 M N 0.166 119.770 119.600 0.007 0.000 2.229 502 M HA -0.100 4.381 4.480 0.002 0.000 0.264 502 M C 2.077 178.370 176.300 -0.013 0.000 1.063 502 M CA 1.348 56.649 55.300 0.003 0.000 1.114 502 M CB -0.030 32.576 32.600 0.010 0.000 1.387 502 M HN 0.081 nan 8.290 nan 0.000 0.420 503 E N 0.425 120.620 120.200 -0.009 0.000 2.106 503 E HA -0.107 4.245 4.350 0.002 0.000 0.192 503 E C 1.956 178.543 176.600 -0.021 0.000 0.984 503 E CA 1.201 57.589 56.400 -0.019 0.000 0.806 503 E CB -0.027 29.667 29.700 -0.009 0.000 0.750 503 E HN 0.504 nan 8.360 nan 0.000 0.458 504 A N 1.076 123.890 122.820 -0.011 0.000 2.132 504 A HA 0.338 4.659 4.320 0.002 0.000 0.213 504 A C 1.203 178.783 177.584 -0.007 0.000 1.154 504 A CA 0.371 52.403 52.037 -0.009 0.000 0.753 504 A CB -0.056 18.942 19.000 -0.003 0.000 0.826 504 A HN 0.227 nan 8.150 nan 0.000 0.469 505 A N 0.593 123.409 122.820 -0.007 0.000 2.613 505 A HA 0.200 4.521 4.320 0.002 0.000 0.230 505 A C -0.411 177.169 177.584 -0.006 0.000 1.051 505 A CA 0.349 52.385 52.037 -0.003 0.000 0.754 505 A CB 0.027 19.027 19.000 -0.000 0.000 0.979 505 A HN 0.322 nan 8.150 nan 0.000 0.510 506 D N 1.890 122.292 120.400 0.003 0.000 2.500 506 D HA 0.281 4.922 4.640 0.002 0.000 0.219 506 D C 0.424 176.731 176.300 0.011 0.000 1.137 506 D CA 0.326 54.329 54.000 0.005 0.000 0.946 506 D CB 0.436 41.242 40.800 0.010 0.000 1.022 506 D HN 0.667 nan 8.370 nan 0.000 0.518 507 T N -0.563 113.988 114.554 -0.004 0.000 2.874 507 T HA 0.395 4.746 4.350 0.002 0.000 0.281 507 T C 0.575 175.291 174.700 0.028 0.000 0.994 507 T CA -0.966 61.135 62.100 0.001 0.000 1.015 507 T CB 1.524 70.344 68.868 -0.081 0.000 1.028 507 T HN -0.014 nan 8.240 nan 0.000 0.523 508 E N 1.343 121.591 120.200 0.081 0.000 2.422 508 E HA 0.285 4.636 4.350 0.002 0.000 0.260 508 E C -2.421 174.245 176.600 0.111 0.000 1.108 508 E CA -1.396 55.075 56.400 0.117 0.000 0.943 508 E CB -0.780 29.040 29.700 0.200 0.000 0.961 508 E HN 0.440 nan 8.360 nan 0.000 0.443 509 P HA -0.096 nan 4.420 nan 0.000 0.264 509 P C -0.054 177.379 177.300 0.222 0.000 1.183 509 P CA 0.128 63.313 63.100 0.143 0.000 0.763 509 P CB 0.271 32.039 31.700 0.114 0.000 0.807 510 F N 3.996 123.984 119.950 0.064 0.000 2.091 510 F HA -0.301 4.227 4.527 0.002 0.000 0.299 510 F C 2.212 178.138 175.800 0.209 0.000 1.103 510 F CA 2.386 60.455 58.000 0.114 0.000 1.228 510 F CB -0.856 38.173 39.000 0.049 0.000 0.984 510 F HN 0.380 nan 8.300 nan 0.000 0.477 511 A N -0.755 122.165 122.820 0.166 0.000 1.933 511 A HA -0.122 4.199 4.320 0.002 0.000 0.218 511 A C 2.389 179.990 177.584 0.028 0.000 1.175 511 A CA 1.835 53.913 52.037 0.068 0.000 0.628 511 A CB -1.318 17.741 19.000 0.098 0.000 0.814 511 A HN 0.262 nan 8.150 nan 0.000 0.444 512 V N -2.122 117.835 119.914 0.071 0.000 2.270 512 V HA -0.254 3.868 4.120 0.002 0.000 0.245 512 V C 2.149 178.277 176.094 0.056 0.000 1.043 512 V CA 1.966 64.300 62.300 0.058 0.000 1.014 512 V CB -0.872 30.999 31.823 0.079 0.000 0.645 512 V HN 0.853 nan 8.190 nan 0.000 0.447 513 W N 0.323 121.558 121.300 -0.108 0.000 2.305 513 W HA -0.268 4.393 4.660 0.002 0.000 0.308 513 W C 2.213 178.595 176.519 -0.229 0.000 1.226 513 W CA 2.119 59.374 57.345 -0.149 0.000 1.253 513 W CB -0.359 28.998 29.460 -0.171 0.000 1.146 513 W HN 0.161 nan 8.180 nan 0.000 0.507 514 L N -0.317 120.809 121.223 -0.162 0.000 1.955 514 L HA -0.296 4.045 4.340 0.002 0.000 0.213 514 L C 2.658 179.396 176.870 -0.220 0.000 1.072 514 L CA 2.170 56.842 54.840 -0.281 0.000 0.755 514 L CB -1.643 40.305 42.059 -0.185 0.000 0.888 514 L HN -0.120 nan 8.230 nan 0.000 0.432 515 E N -0.152 119.974 120.200 -0.123 0.000 2.136 515 E HA -0.312 4.040 4.350 0.002 0.000 0.202 515 E C 2.306 178.826 176.600 -0.134 0.000 1.019 515 E CA 1.772 58.117 56.400 -0.092 0.000 0.819 515 E CB -0.240 29.429 29.700 -0.052 0.000 0.739 515 E HN 0.307 nan 8.360 nan 0.000 0.458 516 K N -1.083 119.199 120.400 -0.196 0.000 2.504 516 K HA -0.008 4.313 4.320 0.002 0.000 0.195 516 K C 0.686 177.106 176.600 -0.300 0.000 1.036 516 K CA 0.734 56.882 56.287 -0.231 0.000 0.984 516 K CB -0.654 31.700 32.500 -0.243 0.000 0.788 516 K HN 0.533 nan 8.250 nan 0.000 0.488 517 H N 0.000 118.764 119.070 -0.510 0.000 2.539 517 H HA 0.000 4.557 4.556 0.002 0.000 0.296 517 H CA 0.000 55.744 56.048 -0.507 0.000 1.023 517 H CB 0.000 29.371 29.762 -0.651 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496