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 3ag9_1_B DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVP GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKXXXXXXX XXXXXXXXXX IRVXINEKCG KEFSEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.123 176.094 0.049 0.000 1.182 15 V CA 0.000 62.312 62.300 0.020 0.000 1.235 15 V CB 0.000 31.830 31.823 0.012 0.000 1.184 16 K N 2.499 122.931 120.400 0.053 0.000 2.911 16 K HA 0.208 4.536 4.320 0.014 0.000 0.239 16 K C 1.119 177.773 176.600 0.089 0.000 1.090 16 K CA 0.567 56.908 56.287 0.090 0.000 1.225 16 K CB -0.330 32.204 32.500 0.057 0.000 1.087 16 K HN 0.813 nan 8.250 nan 0.000 0.464 17 E N -0.493 119.761 120.200 0.091 0.000 2.358 17 E HA -0.137 4.222 4.350 0.014 0.000 0.195 17 E C 1.574 178.233 176.600 0.098 0.000 1.010 17 E CA 0.247 56.692 56.400 0.074 0.000 0.856 17 E CB -0.369 29.367 29.700 0.061 0.000 0.795 17 E HN 0.258 nan 8.360 nan 0.000 0.504 18 F N 2.520 122.477 119.950 0.011 0.000 2.095 18 F HA -0.164 4.371 4.527 0.014 0.000 0.298 18 F C 2.006 177.849 175.800 0.070 0.000 1.104 18 F CA 1.528 59.545 58.000 0.027 0.000 1.232 18 F CB -0.161 38.823 39.000 -0.026 0.000 0.987 18 F HN -0.092 nan 8.300 nan 0.000 0.475 19 L N -0.178 121.092 121.223 0.077 0.000 2.093 19 L HA -0.177 4.172 4.340 0.014 0.000 0.208 19 L C 2.816 179.637 176.870 -0.082 0.000 1.085 19 L CA 1.087 55.921 54.840 -0.011 0.000 0.755 19 L CB -1.206 40.909 42.059 0.094 0.000 0.904 19 L HN 0.285 nan 8.230 nan 0.000 0.435 20 A N 0.023 122.820 122.820 -0.039 0.000 1.877 20 A HA -0.244 4.084 4.320 0.014 0.000 0.216 20 A C 2.424 179.979 177.584 -0.048 0.000 1.186 20 A CA 1.846 53.864 52.037 -0.031 0.000 0.620 20 A CB -0.458 18.539 19.000 -0.005 0.000 0.822 20 A HN 0.289 nan 8.150 nan 0.000 0.443 21 K N -0.231 120.124 120.400 -0.075 0.000 2.057 21 K HA -0.127 4.202 4.320 0.014 0.000 0.207 21 K C 2.163 178.697 176.600 -0.111 0.000 1.049 21 K CA 1.311 57.550 56.287 -0.080 0.000 0.931 21 K CB -0.340 32.109 32.500 -0.084 0.000 0.714 21 K HN 0.364 nan 8.250 nan 0.000 0.440 22 A N 1.547 124.223 122.820 -0.239 0.000 1.902 22 A HA -0.199 4.129 4.320 0.014 0.000 0.217 22 A C 2.070 179.651 177.584 -0.006 0.000 1.181 22 A CA 1.799 53.739 52.037 -0.160 0.000 0.623 22 A CB -0.425 18.419 19.000 -0.262 0.000 0.818 22 A HN 0.380 nan 8.150 nan 0.000 0.443 23 K N -0.359 120.018 120.400 -0.038 0.000 2.057 23 K HA -0.176 4.153 4.320 0.014 0.000 0.206 23 K C 2.088 178.754 176.600 0.110 0.000 1.050 23 K CA 1.472 57.778 56.287 0.033 0.000 0.935 23 K CB -0.178 32.313 32.500 -0.016 0.000 0.715 23 K HN 0.626 nan 8.250 nan 0.000 0.439 24 E N 0.728 120.959 120.200 0.052 0.000 2.033 24 E HA -0.285 4.074 4.350 0.014 0.000 0.199 24 E C 1.624 178.265 176.600 0.070 0.000 1.011 24 E CA 2.158 58.589 56.400 0.052 0.000 0.815 24 E CB -0.171 29.544 29.700 0.025 0.000 0.755 24 E HN 0.314 nan 8.360 nan 0.000 0.451 25 D N -0.912 119.532 120.400 0.074 0.000 2.104 25 D HA -0.204 4.444 4.640 0.014 0.000 0.194 25 D C 1.798 178.178 176.300 0.133 0.000 0.994 25 D CA 1.424 55.477 54.000 0.089 0.000 0.830 25 D CB -0.272 40.582 40.800 0.090 0.000 0.959 25 D HN 0.242 nan 8.370 nan 0.000 0.452 26 F N 0.719 120.693 119.950 0.040 0.000 2.069 26 F HA -0.134 4.401 4.527 0.013 0.000 0.298 26 F C 1.894 177.756 175.800 0.103 0.000 1.113 26 F CA 1.406 59.439 58.000 0.056 0.000 1.214 26 F CB -0.438 38.543 39.000 -0.032 0.000 0.978 26 F HN -0.002 nan 8.300 nan 0.000 0.474 27 L N 0.326 121.530 121.223 -0.032 0.000 2.083 27 L HA -0.221 4.128 4.340 0.014 0.000 0.209 27 L C 2.633 179.469 176.870 -0.056 0.000 1.083 27 L CA 1.669 56.453 54.840 -0.092 0.000 0.752 27 L CB -0.762 41.340 42.059 0.072 0.000 0.899 27 L HN 0.191 nan 8.230 nan 0.000 0.433 28 K N 0.781 121.166 120.400 -0.024 0.000 2.026 28 K HA -0.216 4.113 4.320 0.014 0.000 0.208 28 K C 2.102 178.676 176.600 -0.043 0.000 1.048 28 K CA 1.562 57.839 56.287 -0.017 0.000 0.929 28 K CB 0.071 32.573 32.500 0.003 0.000 0.713 28 K HN 0.235 nan 8.250 nan 0.000 0.439 29 K N -0.168 120.197 120.400 -0.057 0.000 2.057 29 K HA -0.163 4.165 4.320 0.014 0.000 0.206 29 K C 2.003 178.541 176.600 -0.103 0.000 1.050 29 K CA 1.353 57.603 56.287 -0.061 0.000 0.935 29 K CB -0.361 32.128 32.500 -0.018 0.000 0.715 29 K HN 0.408 nan 8.250 nan 0.000 0.439 30 W N 2.603 123.632 121.300 -0.452 0.000 2.338 30 W HA -0.225 4.443 4.660 0.013 0.000 0.304 30 W C 1.182 177.553 176.519 -0.247 0.000 1.212 30 W CA 1.513 58.568 57.345 -0.482 0.000 1.264 30 W CB 0.182 29.080 29.460 -0.937 0.000 1.142 30 W HN 0.093 nan 8.180 nan 0.000 0.512 31 E N -0.333 119.791 120.200 -0.127 0.000 2.285 31 E HA -0.125 4.234 4.350 0.014 0.000 0.194 31 E C 0.227 176.734 176.600 -0.155 0.000 0.997 31 E CA 0.823 57.137 56.400 -0.143 0.000 0.845 31 E CB -0.504 29.179 29.700 -0.028 0.000 0.782 31 E HN 0.146 nan 8.360 nan 0.000 0.491 32 N N 0.887 119.508 118.700 -0.131 0.000 2.790 32 N HA 0.179 4.928 4.740 0.014 0.000 0.256 32 N C -2.907 172.539 175.510 -0.106 0.000 1.409 32 N CA -1.987 51.001 53.050 -0.103 0.000 0.799 32 N CB 0.865 39.317 38.487 -0.058 0.000 1.170 32 N HN -0.242 nan 8.380 nan 0.000 0.507 33 P HA 0.194 nan 4.420 nan 0.000 0.271 33 P C -0.717 176.533 177.300 -0.082 0.000 1.216 33 P CA -0.320 62.699 63.100 -0.135 0.000 0.776 33 P CB 0.752 32.334 31.700 -0.197 0.000 0.881 34 A N 3.250 126.035 122.820 -0.059 0.000 2.388 34 A HA 0.330 4.658 4.320 0.014 0.000 0.257 34 A C -0.127 177.443 177.584 -0.024 0.000 1.095 34 A CA 0.008 52.032 52.037 -0.021 0.000 0.791 34 A CB -0.025 18.977 19.000 0.003 0.000 1.029 34 A HN 0.565 nan 8.150 nan 0.000 0.489 35 Q N 0.534 120.346 119.800 0.021 0.000 2.397 35 Q HA 0.385 4.734 4.340 0.014 0.000 0.275 35 Q C -0.588 175.487 176.000 0.125 0.000 1.090 35 Q CA -0.842 54.994 55.803 0.055 0.000 0.809 35 Q CB 1.777 30.551 28.738 0.059 0.000 1.362 35 Q HN 0.913 nan 8.270 nan 0.000 0.431 36 N N 0.340 119.164 118.700 0.206 0.000 2.727 36 N HA -0.173 4.576 4.740 0.014 0.000 0.251 36 N C -0.137 175.496 175.510 0.204 0.000 1.040 36 N CA 1.179 54.378 53.050 0.248 0.000 0.712 36 N CB -0.847 37.749 38.487 0.180 0.000 0.912 36 N HN 0.749 nan 8.380 nan 0.000 0.545 37 T N -2.939 111.778 114.554 0.272 0.000 3.069 37 T HA 0.688 5.047 4.350 0.014 0.000 0.252 37 T C 0.620 175.466 174.700 0.243 0.000 1.053 37 T CA 0.457 62.713 62.100 0.260 0.000 0.964 37 T CB 0.439 69.495 68.868 0.314 0.000 1.005 37 T HN 0.678 nan 8.240 nan 0.000 0.532 38 A N 0.226 123.098 122.820 0.086 0.000 2.515 38 A HA 0.710 5.039 4.320 0.014 0.000 0.299 38 A C -1.669 175.484 177.584 -0.718 0.000 1.179 38 A CA -0.897 50.972 52.037 -0.280 0.000 0.656 38 A CB 1.060 19.865 19.000 -0.325 0.000 1.306 38 A HN 0.441 nan 8.150 nan 0.000 0.459 39 H N -0.471 117.983 119.070 -1.026 0.000 2.961 39 H HA 0.415 4.980 4.556 0.015 0.000 0.371 39 H C 0.095 174.902 175.328 -0.867 0.000 1.190 39 H CA -0.369 55.021 56.048 -1.097 0.000 1.138 39 H CB 1.939 31.398 29.762 -0.505 0.000 1.816 39 H HN 0.628 nan 8.280 nan 0.000 0.551 40 L N 2.493 123.205 121.223 -0.851 0.000 2.043 40 L HA -0.144 4.204 4.340 0.014 0.000 0.212 40 L C 1.365 178.269 176.870 0.056 0.000 1.075 40 L CA 2.092 56.801 54.840 -0.219 0.000 0.752 40 L CB -0.542 41.331 42.059 -0.310 0.000 0.891 40 L HN 0.629 nan 8.230 nan 0.000 0.432 41 D N -0.741 119.768 120.400 0.183 0.000 2.309 41 D HA -0.192 4.457 4.640 0.014 0.000 0.212 41 D C 2.007 178.215 176.300 -0.153 0.000 0.968 41 D CA 0.862 54.884 54.000 0.036 0.000 0.882 41 D CB -0.102 40.695 40.800 -0.005 0.000 0.918 41 D HN 0.582 nan 8.370 nan 0.000 0.503 42 Q N -0.952 118.653 119.800 -0.325 0.000 2.482 42 Q HA 0.060 4.408 4.340 0.014 0.000 0.209 42 Q C -0.286 175.130 176.000 -0.974 0.000 0.961 42 Q CA 0.335 55.684 55.803 -0.756 0.000 0.945 42 Q CB 0.212 28.292 28.738 -1.096 0.000 1.012 42 Q HN 0.221 nan 8.270 nan 0.000 0.515 43 F N 0.301 120.090 119.950 -0.269 0.000 2.507 43 F HA 0.263 4.799 4.527 0.015 0.000 0.325 43 F C 0.065 175.808 175.800 -0.095 0.000 1.116 43 F CA -1.205 56.694 58.000 -0.168 0.000 0.930 43 F CB 1.464 40.415 39.000 -0.081 0.000 1.146 43 F HN -0.165 nan 8.300 nan 0.000 0.447 44 E N 3.898 124.149 120.200 0.086 0.000 2.229 44 E HA 0.278 4.637 4.350 0.014 0.000 0.283 44 E C -0.507 176.146 176.600 0.089 0.000 1.030 44 E CA -0.671 55.761 56.400 0.053 0.000 0.836 44 E CB 0.776 30.481 29.700 0.007 0.000 1.068 44 E HN 0.583 nan 8.360 nan 0.000 0.401 45 R N 4.644 125.188 120.500 0.074 0.000 2.298 45 R HA 0.153 4.501 4.340 0.014 0.000 0.310 45 R C 0.673 177.005 176.300 0.053 0.000 1.068 45 R CA -0.425 55.716 56.100 0.069 0.000 0.957 45 R CB 0.636 30.973 30.300 0.062 0.000 1.003 45 R HN 0.624 nan 8.270 nan 0.000 0.454 46 I N 2.306 122.906 120.570 0.051 0.000 2.900 46 I HA 0.067 4.245 4.170 0.014 0.000 0.251 46 I C 0.588 176.724 176.117 0.032 0.000 1.102 46 I CA 1.216 62.543 61.300 0.045 0.000 1.457 46 I CB -0.570 37.464 38.000 0.058 0.000 1.285 46 I HN 0.591 nan 8.210 nan 0.000 0.459 47 K N -0.715 119.698 120.400 0.022 0.000 2.658 47 K HA 0.351 4.680 4.320 0.014 0.000 0.293 47 K C -1.137 175.474 176.600 0.018 0.000 1.026 47 K CA -0.675 55.624 56.287 0.020 0.000 0.871 47 K CB 0.912 33.423 32.500 0.019 0.000 1.524 47 K HN -0.215 nan 8.250 nan 0.000 0.400 48 T N 1.828 116.395 114.554 0.022 0.000 2.817 48 T HA 0.280 4.639 4.350 0.014 0.000 0.293 48 T C 0.921 175.640 174.700 0.031 0.000 0.964 48 T CA -0.574 61.539 62.100 0.023 0.000 1.085 48 T CB 0.548 69.426 68.868 0.018 0.000 0.921 48 T HN 0.484 nan 8.240 nan 0.000 0.502 49 L N 1.838 123.085 121.223 0.040 0.000 2.408 49 L HA 0.415 4.764 4.340 0.014 0.000 0.215 49 L C 1.312 178.210 176.870 0.048 0.000 1.081 49 L CA 0.031 54.910 54.840 0.065 0.000 0.840 49 L CB 0.121 42.244 42.059 0.106 0.000 1.002 49 L HN 0.798 nan 8.230 nan 0.000 0.468 50 G N -0.670 108.145 108.800 0.024 0.000 2.489 50 G HA2 0.454 4.423 3.960 0.014 0.000 0.291 50 G HA3 0.454 4.423 3.960 0.014 0.000 0.291 50 G C -1.300 173.587 174.900 -0.022 0.000 1.487 50 G CA -0.120 44.982 45.100 0.003 0.000 0.795 50 G HN -0.120 nan 8.290 nan 0.000 0.513 51 T N -1.896 112.636 114.554 -0.038 0.000 2.906 51 T HA 0.896 5.255 4.350 0.014 0.000 0.295 51 T C 0.333 174.978 174.700 -0.091 0.000 1.061 51 T CA 0.100 62.164 62.100 -0.060 0.000 1.000 51 T CB 2.130 70.975 68.868 -0.039 0.000 1.103 51 T HN 1.750 nan 8.240 nan 0.000 0.486 52 G N 0.055 108.771 108.800 -0.140 0.000 3.222 52 G HA2 0.525 4.494 3.960 0.014 0.000 0.263 52 G HA3 0.525 4.494 3.960 0.014 0.000 0.263 52 G C 0.818 175.623 174.900 -0.160 0.000 1.312 52 G CA -0.145 44.843 45.100 -0.186 0.000 0.934 52 G HN 1.051 nan 8.290 nan 0.000 0.577 53 S N -1.057 114.539 115.700 -0.173 0.000 2.436 53 S HA 0.040 4.518 4.470 0.014 0.000 0.228 53 S C 1.321 175.963 174.600 0.069 0.000 1.014 53 S CA 1.601 59.789 58.200 -0.021 0.000 0.950 53 S CB -0.371 62.880 63.200 0.085 0.000 0.784 53 S HN 0.968 nan 8.310 nan 0.000 0.504 54 F N -1.037 118.912 119.950 -0.001 0.000 2.838 54 F HA 0.795 5.334 4.527 0.019 0.000 0.329 54 F C 0.465 176.232 175.800 -0.056 0.000 1.116 54 F CA -0.686 57.302 58.000 -0.019 0.000 1.155 54 F CB 0.344 39.345 39.000 0.001 0.000 1.106 54 F HN 0.317 nan 8.300 nan 0.000 0.538 55 G N 1.097 109.791 108.800 -0.176 0.000 2.548 55 G HA2 0.620 4.589 3.960 0.014 0.000 0.301 55 G HA3 0.620 4.589 3.960 0.014 0.000 0.301 55 G C -1.939 172.870 174.900 -0.151 0.000 1.349 55 G CA -1.017 43.997 45.100 -0.144 0.000 0.792 55 G HN 0.469 nan 8.290 nan 0.000 0.481 56 R N -1.840 118.590 120.500 -0.115 0.000 2.764 56 R HA 0.808 5.156 4.340 0.014 0.000 0.270 56 R C -1.912 174.354 176.300 -0.057 0.000 1.014 56 R CA -0.855 55.197 56.100 -0.080 0.000 0.904 56 R CB 1.809 32.078 30.300 -0.050 0.000 1.236 56 R HN 0.498 nan 8.270 nan 0.000 0.466 57 V N 2.313 122.212 119.914 -0.025 0.000 2.448 57 V HA 0.488 4.617 4.120 0.014 0.000 0.295 57 V C -0.260 175.850 176.094 0.027 0.000 1.025 57 V CA -0.643 61.663 62.300 0.010 0.000 0.859 57 V CB 1.596 33.440 31.823 0.034 0.000 0.988 57 V HN 0.673 nan 8.190 nan 0.000 0.431 58 M N 4.726 124.347 119.600 0.034 0.000 2.465 58 M HA 0.512 5.001 4.480 0.014 0.000 0.316 58 M C -0.998 175.320 176.300 0.030 0.000 1.121 58 M CA -0.934 54.385 55.300 0.032 0.000 0.934 58 M CB 2.308 34.929 32.600 0.035 0.000 1.692 58 M HN 0.479 nan 8.290 nan 0.000 0.444 59 L N 4.707 125.922 121.223 -0.012 0.000 2.361 59 L HA 0.493 4.841 4.340 0.014 0.000 0.278 59 L C -0.637 176.240 176.870 0.013 0.000 1.113 59 L CA -0.019 54.770 54.840 -0.085 0.000 0.849 59 L CB 0.502 42.427 42.059 -0.223 0.000 1.155 59 L HN 0.545 nan 8.230 nan 0.000 0.452 60 V N 2.370 122.332 119.914 0.079 0.000 3.102 60 V HA 0.712 4.841 4.120 0.014 0.000 0.312 60 V C -0.870 175.320 176.094 0.160 0.000 1.135 60 V CA -1.084 61.300 62.300 0.140 0.000 1.022 60 V CB 1.879 33.798 31.823 0.161 0.000 1.056 60 V HN 0.836 nan 8.190 nan 0.000 0.436 61 K N 1.233 121.699 120.400 0.110 0.000 2.426 61 K HA 0.398 4.726 4.320 0.014 0.000 0.254 61 K C -0.817 175.893 176.600 0.182 0.000 0.936 61 K CA -0.658 55.605 56.287 -0.039 0.000 0.801 61 K CB 1.179 33.443 32.500 -0.393 0.000 1.139 61 K HN 1.071 nan 8.250 nan 0.000 0.424 62 H N 6.196 125.400 119.070 0.223 0.000 2.955 62 H HA 0.048 4.613 4.556 0.014 0.000 0.290 62 H C 0.727 175.988 175.328 -0.112 0.000 1.047 62 H CA 0.699 56.724 56.048 -0.039 0.000 1.484 62 H CB 0.796 30.627 29.762 0.115 0.000 1.501 62 H HN 0.772 nan 8.280 nan 0.000 0.521 63 M N 3.016 122.404 119.600 -0.353 0.000 2.213 63 M HA -0.144 4.344 4.480 0.014 0.000 0.263 63 M C 2.192 178.456 176.300 -0.060 0.000 1.062 63 M CA 1.442 56.636 55.300 -0.177 0.000 1.105 63 M CB 0.045 32.511 32.600 -0.223 0.000 1.385 63 M HN 0.686 nan 8.290 nan 0.000 0.417 64 E N 0.121 120.321 120.200 0.001 0.000 2.033 64 E HA -0.165 4.193 4.350 0.014 0.000 0.189 64 E C 1.807 178.499 176.600 0.153 0.000 0.979 64 E CA 1.799 58.261 56.400 0.104 0.000 0.802 64 E CB 0.105 29.896 29.700 0.151 0.000 0.763 64 E HN 0.492 nan 8.360 nan 0.000 0.449 65 T N -3.122 111.590 114.554 0.264 0.000 3.100 65 T HA 0.202 4.560 4.350 0.014 0.000 0.253 65 T C 1.512 176.282 174.700 0.117 0.000 1.118 65 T CA 0.812 62.983 62.100 0.118 0.000 1.058 65 T CB 0.242 69.128 68.868 0.030 0.000 0.953 65 T HN 0.396 nan 8.240 nan 0.000 0.515 66 G N 1.543 110.421 108.800 0.130 0.000 2.196 66 G HA2 -0.304 3.665 3.960 0.014 0.000 0.268 66 G HA3 -0.304 3.665 3.960 0.014 0.000 0.268 66 G C 0.011 174.951 174.900 0.066 0.000 0.975 66 G CA 0.246 45.390 45.100 0.074 0.000 0.648 66 G HN 0.654 nan 8.290 nan 0.000 0.538 67 N N 0.888 119.657 118.700 0.116 0.000 2.530 67 N HA 0.424 5.172 4.740 0.014 0.000 0.273 67 N C 0.273 175.723 175.510 -0.099 0.000 1.173 67 N CA -0.002 53.062 53.050 0.023 0.000 0.967 67 N CB 0.305 38.780 38.487 -0.020 0.000 1.109 67 N HN 0.395 nan 8.380 nan 0.000 0.453 68 H N 1.224 120.173 119.070 -0.202 0.000 2.482 68 H HA 0.363 4.926 4.556 0.011 0.000 0.344 68 H C -0.673 174.440 175.328 -0.358 0.000 1.151 68 H CA 0.137 56.117 56.048 -0.112 0.000 1.300 68 H CB 0.903 30.648 29.762 -0.030 0.000 1.494 68 H HN 0.488 nan 8.280 nan 0.000 0.542 69 Y N -1.213 119.255 120.300 0.281 0.000 2.609 69 Y HA 0.378 4.935 4.550 0.012 0.000 0.336 69 Y C -0.434 175.572 175.900 0.177 0.000 1.129 69 Y CA -1.061 57.198 58.100 0.265 0.000 1.040 69 Y CB 1.549 40.173 38.460 0.273 0.000 1.310 69 Y HN 0.683 nan 8.280 nan 0.000 0.460 70 A N 3.166 126.222 122.820 0.393 0.000 2.260 70 A HA 0.601 4.930 4.320 0.014 0.000 0.312 70 A C -0.596 177.098 177.584 0.184 0.000 1.321 70 A CA -0.498 51.699 52.037 0.266 0.000 0.928 70 A CB 0.055 19.242 19.000 0.312 0.000 1.158 70 A HN 0.778 nan 8.150 nan 0.000 0.542 71 M N 3.789 123.449 119.600 0.100 0.000 2.088 71 M HA 0.347 4.835 4.480 0.014 0.000 0.346 71 M C -0.293 176.022 176.300 0.025 0.000 1.111 71 M CA -0.374 54.943 55.300 0.028 0.000 1.017 71 M CB 0.544 33.110 32.600 -0.056 0.000 1.568 71 M HN 0.631 nan 8.290 nan 0.000 0.445 72 K N 5.892 126.301 120.400 0.015 0.000 2.248 72 K HA 0.479 4.807 4.320 0.014 0.000 0.281 72 K C -1.560 174.981 176.600 -0.100 0.000 1.054 72 K CA -0.316 55.961 56.287 -0.018 0.000 0.903 72 K CB 0.617 33.125 32.500 0.013 0.000 1.077 72 K HN 0.745 nan 8.250 nan 0.000 0.474 73 I N 6.373 126.851 120.570 -0.154 0.000 2.355 73 I HA 0.249 4.428 4.170 0.014 0.000 0.288 73 I C -0.709 175.230 176.117 -0.297 0.000 0.999 73 I CA -0.586 60.506 61.300 -0.347 0.000 1.163 73 I CB 1.190 39.032 38.000 -0.264 0.000 1.316 73 I HN 0.397 nan 8.210 nan 0.000 0.454 74 L N 5.295 126.293 121.223 -0.374 0.000 2.296 74 L HA 0.409 4.757 4.340 0.014 0.000 0.286 74 L C -0.033 176.657 176.870 -0.299 0.000 1.023 74 L CA -0.692 54.020 54.840 -0.214 0.000 0.812 74 L CB 1.359 43.340 42.059 -0.130 0.000 1.223 74 L HN 0.542 nan 8.230 nan 0.000 0.421 75 D N 3.492 123.803 120.400 -0.149 0.000 2.339 75 D HA 0.021 4.670 4.640 0.014 0.000 0.256 75 D C 0.825 177.028 176.300 -0.162 0.000 1.214 75 D CA 0.101 54.013 54.000 -0.147 0.000 0.877 75 D CB 1.194 41.965 40.800 -0.049 0.000 1.111 75 D HN 0.492 nan 8.370 nan 0.000 0.478 76 K N 2.626 122.872 120.400 -0.257 0.000 2.032 76 K HA -0.202 4.127 4.320 0.014 0.000 0.209 76 K C 1.932 178.542 176.600 0.017 0.000 1.048 76 K CA 1.307 57.427 56.287 -0.278 0.000 0.927 76 K CB 0.156 32.484 32.500 -0.286 0.000 0.712 76 K HN 0.566 nan 8.250 nan 0.000 0.441 77 Q N 0.616 120.424 119.800 0.012 0.000 2.084 77 Q HA -0.139 4.210 4.340 0.014 0.000 0.202 77 Q C 1.966 177.987 176.000 0.035 0.000 0.978 77 Q CA 1.314 57.142 55.803 0.041 0.000 0.844 77 Q CB -0.008 28.744 28.738 0.023 0.000 0.898 77 Q HN 0.265 nan 8.270 nan 0.000 0.426 78 K N 0.134 120.551 120.400 0.028 0.000 2.097 78 K HA -0.100 4.228 4.320 0.014 0.000 0.205 78 K C 2.132 178.739 176.600 0.011 0.000 1.050 78 K CA 1.185 57.505 56.287 0.054 0.000 0.938 78 K CB -0.106 32.459 32.500 0.107 0.000 0.718 78 K HN 0.022 nan 8.250 nan 0.000 0.442 79 V N 1.271 121.160 119.914 -0.042 0.000 2.287 79 V HA -0.239 3.889 4.120 0.014 0.000 0.248 79 V C 2.326 178.376 176.094 -0.074 0.000 1.053 79 V CA 1.583 63.768 62.300 -0.191 0.000 1.027 79 V CB -0.374 31.398 31.823 -0.085 0.000 0.646 79 V HN 0.082 nan 8.190 nan 0.000 0.447 80 V N 0.023 119.967 119.914 0.050 0.000 2.295 80 V HA -0.292 3.836 4.120 0.014 0.000 0.246 80 V C 2.438 178.516 176.094 -0.026 0.000 1.049 80 V CA 2.424 64.729 62.300 0.009 0.000 1.024 80 V CB -0.690 31.151 31.823 0.029 0.000 0.648 80 V HN 0.590 nan 8.190 nan 0.000 0.447 81 K N -0.041 120.353 120.400 -0.009 0.000 2.097 81 K HA -0.113 4.215 4.320 0.014 0.000 0.206 81 K C 1.744 178.338 176.600 -0.010 0.000 1.049 81 K CA 1.495 57.779 56.287 -0.004 0.000 0.933 81 K CB -0.123 32.386 32.500 0.015 0.000 0.717 81 K HN 0.422 nan 8.250 nan 0.000 0.442 82 L N 1.277 122.484 121.223 -0.027 0.000 2.629 82 L HA 0.095 4.444 4.340 0.014 0.000 0.230 82 L C -0.213 176.623 176.870 -0.056 0.000 1.151 82 L CA -0.094 54.734 54.840 -0.019 0.000 0.924 82 L CB 0.238 42.308 42.059 0.019 0.000 1.137 82 L HN 0.125 nan 8.230 nan 0.000 0.457 83 K N 0.093 120.446 120.400 -0.077 0.000 3.125 83 K HA -0.205 4.124 4.320 0.014 0.000 0.268 83 K C 0.274 176.791 176.600 -0.138 0.000 1.078 83 K CA 0.409 56.640 56.287 -0.094 0.000 0.775 83 K CB -1.687 30.771 32.500 -0.070 0.000 1.253 83 K HN 0.358 nan 8.250 nan 0.000 0.486 84 Q N -0.509 119.187 119.800 -0.173 0.000 2.188 84 Q HA 0.296 4.644 4.340 0.014 0.000 0.212 84 Q C 1.823 177.778 176.000 -0.074 0.000 0.846 84 Q CA -0.065 55.627 55.803 -0.185 0.000 0.989 84 Q CB 0.240 28.673 28.738 -0.509 0.000 1.114 84 Q HN 0.485 nan 8.270 nan 0.000 0.488 85 I N 0.427 120.956 120.570 -0.068 0.000 2.142 85 I HA -0.293 3.886 4.170 0.014 0.000 0.240 85 I C 2.427 178.574 176.117 0.050 0.000 1.078 85 I CA 1.449 62.743 61.300 -0.011 0.000 1.343 85 I CB -0.047 37.825 38.000 -0.212 0.000 1.046 85 I HN 0.277 nan 8.210 nan 0.000 0.405 86 E N 0.480 120.663 120.200 -0.029 0.000 2.077 86 E HA -0.265 4.094 4.350 0.014 0.000 0.193 86 E C 2.137 178.832 176.600 0.159 0.000 0.989 86 E CA 1.553 57.967 56.400 0.023 0.000 0.800 86 E CB -0.104 29.565 29.700 -0.052 0.000 0.746 86 E HN 0.592 nan 8.360 nan 0.000 0.452 87 H N -0.857 118.297 119.070 0.141 0.000 2.319 87 H HA -0.086 4.478 4.556 0.013 0.000 0.299 87 H C 2.223 177.691 175.328 0.233 0.000 1.092 87 H CA 1.552 57.726 56.048 0.209 0.000 1.302 87 H CB 0.047 29.960 29.762 0.252 0.000 1.373 87 H HN 0.172 nan 8.280 nan 0.000 0.497 88 T N 1.038 115.800 114.554 0.346 0.000 2.746 88 T HA -0.128 4.230 4.350 0.014 0.000 0.267 88 T C 2.171 177.104 174.700 0.388 0.000 1.039 88 T CA 0.997 63.303 62.100 0.343 0.000 1.142 88 T CB -0.257 68.785 68.868 0.289 0.000 0.866 88 T HN 0.193 nan 8.240 nan 0.000 0.444 89 L N 0.980 122.417 121.223 0.357 0.000 2.046 89 L HA -0.110 4.238 4.340 0.014 0.000 0.208 89 L C 2.661 179.669 176.870 0.229 0.000 1.077 89 L CA 0.960 55.984 54.840 0.306 0.000 0.747 89 L CB -0.672 41.517 42.059 0.216 0.000 0.896 89 L HN 0.182 nan 8.230 nan 0.000 0.432 90 N N 0.181 119.038 118.700 0.261 0.000 2.043 90 N HA -0.251 4.498 4.740 0.014 0.000 0.193 90 N C 1.775 177.483 175.510 0.329 0.000 1.037 90 N CA 1.566 54.800 53.050 0.308 0.000 0.851 90 N CB -0.215 38.476 38.487 0.340 0.000 1.027 90 N HN 0.398 nan 8.380 nan 0.000 0.422 91 E N 0.772 121.167 120.200 0.324 0.000 2.058 91 E HA -0.208 4.150 4.350 0.014 0.000 0.194 91 E C 1.879 178.616 176.600 0.228 0.000 0.997 91 E CA 1.125 57.718 56.400 0.323 0.000 0.801 91 E CB 0.051 29.940 29.700 0.315 0.000 0.746 91 E HN 0.133 nan 8.360 nan 0.000 0.450 92 K N 0.991 121.494 120.400 0.171 0.000 2.057 92 K HA -0.170 4.159 4.320 0.014 0.000 0.206 92 K C 2.298 178.886 176.600 -0.020 0.000 1.050 92 K CA 1.180 57.467 56.287 -0.000 0.000 0.935 92 K CB -0.218 32.126 32.500 -0.261 0.000 0.715 92 K HN 0.060 nan 8.250 nan 0.000 0.439 93 R N 0.469 120.991 120.500 0.037 0.000 2.075 93 R HA -0.020 4.329 4.340 0.014 0.000 0.232 93 R C 2.460 178.919 176.300 0.265 0.000 1.126 93 R CA 1.202 57.309 56.100 0.013 0.000 0.963 93 R CB -0.195 30.017 30.300 -0.146 0.000 0.858 93 R HN 0.177 nan 8.270 nan 0.000 0.435 94 I N 0.741 121.573 120.570 0.436 0.000 2.179 94 I HA -0.304 3.874 4.170 0.014 0.000 0.242 94 I C 2.145 178.414 176.117 0.254 0.000 1.088 94 I CA 1.231 62.831 61.300 0.501 0.000 1.357 94 I CB -0.175 38.107 38.000 0.469 0.000 1.051 94 I HN 0.221 nan 8.210 nan 0.000 0.409 95 L N 0.405 121.680 121.223 0.086 0.000 2.141 95 L HA -0.198 4.150 4.340 0.014 0.000 0.209 95 L C 2.500 179.378 176.870 0.014 0.000 1.094 95 L CA 0.985 55.794 54.840 -0.052 0.000 0.763 95 L CB -0.522 41.471 42.059 -0.110 0.000 0.908 95 L HN 0.393 nan 8.230 nan 0.000 0.437 96 Q N -0.161 119.659 119.800 0.032 0.000 2.488 96 Q HA -0.009 4.340 4.340 0.014 0.000 0.211 96 Q C 1.466 177.504 176.000 0.063 0.000 0.967 96 Q CA 1.260 57.072 55.803 0.015 0.000 0.926 96 Q CB -0.131 28.587 28.738 -0.034 0.000 0.992 96 Q HN 0.305 nan 8.270 nan 0.000 0.506 97 A N 0.136 123.045 122.820 0.150 0.000 2.324 97 A HA 0.424 4.752 4.320 0.014 0.000 0.220 97 A C 0.589 178.395 177.584 0.371 0.000 1.209 97 A CA 0.240 52.407 52.037 0.217 0.000 0.918 97 A CB 0.466 19.594 19.000 0.213 0.000 0.959 97 A HN 0.313 nan 8.150 nan 0.000 0.507 98 V N -1.675 118.427 119.914 0.315 0.000 2.850 98 V HA 0.810 4.938 4.120 0.014 0.000 0.315 98 V C -0.847 175.394 176.094 0.244 0.000 1.064 98 V CA -1.066 61.459 62.300 0.374 0.000 0.979 98 V CB 1.616 33.659 31.823 0.367 0.000 1.039 98 V HN 0.253 nan 8.190 nan 0.000 0.452 99 N N 1.123 119.983 118.700 0.267 0.000 2.455 99 N HA 0.659 5.408 4.740 0.014 0.000 0.285 99 N C -1.869 173.622 175.510 -0.033 0.000 1.080 99 N CA -0.301 52.803 53.050 0.090 0.000 0.932 99 N CB 1.814 40.349 38.487 0.079 0.000 1.610 99 N HN 0.856 nan 8.380 nan 0.000 0.493 100 F N 3.478 123.248 119.950 -0.301 0.000 2.678 100 F HA 0.490 5.025 4.527 0.013 0.000 0.308 100 F C -1.924 173.626 175.800 -0.415 0.000 1.118 100 F CA -1.640 56.100 58.000 -0.433 0.000 0.959 100 F CB 2.224 40.868 39.000 -0.595 0.000 1.305 100 F HN 0.349 nan 8.300 nan 0.000 0.443 101 P HA -0.016 nan 4.420 nan 0.000 0.226 101 P C 0.122 176.865 177.300 -0.930 0.000 1.153 101 P CA 1.342 63.735 63.100 -1.180 0.000 0.777 101 P CB -0.003 30.588 31.700 -1.848 0.000 0.794 102 F N -1.773 118.140 119.950 -0.062 0.000 2.735 102 F HA 0.316 4.850 4.527 0.013 0.000 0.304 102 F C 0.524 176.391 175.800 0.112 0.000 1.119 102 F CA -0.627 57.405 58.000 0.053 0.000 1.280 102 F CB -0.331 38.727 39.000 0.096 0.000 0.994 102 F HN -0.245 nan 8.300 nan 0.000 0.520 103 L N 0.604 121.938 121.223 0.184 0.000 2.365 103 L HA 0.535 4.884 4.340 0.014 0.000 0.273 103 L C -0.276 176.656 176.870 0.103 0.000 1.000 103 L CA -1.216 53.741 54.840 0.195 0.000 0.819 103 L CB 2.337 44.523 42.059 0.211 0.000 1.284 103 L HN -0.317 nan 8.230 nan 0.000 0.418 104 V N 2.998 122.987 119.914 0.125 0.000 2.529 104 V HA 0.048 4.176 4.120 0.014 0.000 0.292 104 V C 0.529 176.645 176.094 0.038 0.000 1.028 104 V CA -0.163 62.187 62.300 0.083 0.000 1.074 104 V CB 0.653 32.545 31.823 0.116 0.000 0.958 104 V HN 0.604 nan 8.190 nan 0.000 0.481 105 K N 4.327 124.744 120.400 0.029 0.000 2.258 105 K HA 0.346 4.675 4.320 0.014 0.000 0.284 105 K C -0.341 176.273 176.600 0.025 0.000 1.051 105 K CA -0.712 55.580 56.287 0.007 0.000 0.923 105 K CB 1.104 33.602 32.500 -0.003 0.000 1.046 105 K HN 0.614 nan 8.250 nan 0.000 0.474 106 L N 5.100 126.321 121.223 -0.003 0.000 2.562 106 L HA -0.021 4.327 4.340 0.014 0.000 0.271 106 L C 1.013 177.849 176.870 -0.057 0.000 1.167 106 L CA 0.344 55.183 54.840 -0.001 0.000 0.917 106 L CB 0.434 42.486 42.059 -0.012 0.000 1.187 106 L HN 0.687 nan 8.230 nan 0.000 0.482 107 E N 5.046 125.185 120.200 -0.100 0.000 2.166 107 E HA 0.147 4.506 4.350 0.014 0.000 0.192 107 E C -0.490 175.668 176.600 -0.737 0.000 0.967 107 E CA 0.794 56.945 56.400 -0.415 0.000 0.840 107 E CB 0.197 29.644 29.700 -0.421 0.000 0.795 107 E HN 0.515 nan 8.360 nan 0.000 0.470 108 F N -0.441 119.537 119.950 0.047 0.000 2.645 108 F HA 0.383 4.918 4.527 0.013 0.000 0.310 108 F C -0.154 175.724 175.800 0.130 0.000 1.102 108 F CA -1.096 56.981 58.000 0.129 0.000 0.952 108 F CB 1.965 41.117 39.000 0.254 0.000 1.326 108 F HN -0.270 nan 8.300 nan 0.000 0.456 109 S N 1.249 117.193 115.700 0.407 0.000 2.556 109 S HA 0.937 5.416 4.470 0.014 0.000 0.271 109 S C -1.406 173.480 174.600 0.478 0.000 1.135 109 S CA -0.683 57.675 58.200 0.262 0.000 0.858 109 S CB 2.410 65.610 63.200 -0.001 0.000 1.114 109 S HN 0.998 nan 8.310 nan 0.000 0.468 110 F N -1.405 118.771 119.950 0.376 0.000 2.900 110 F HA 0.805 5.340 4.527 0.013 0.000 0.321 110 F C -1.631 174.423 175.800 0.424 0.000 1.160 110 F CA -1.101 57.091 58.000 0.321 0.000 0.890 110 F CB 0.888 39.967 39.000 0.132 0.000 1.334 110 F HN 0.906 nan 8.300 nan 0.000 0.459 111 K N -0.094 120.578 120.400 0.454 0.000 2.508 111 K HA 0.758 5.086 4.320 0.014 0.000 0.260 111 K C -2.109 174.652 176.600 0.268 0.000 0.949 111 K CA -0.723 55.715 56.287 0.252 0.000 0.834 111 K CB 3.050 35.578 32.500 0.048 0.000 1.365 111 K HN 0.767 nan 8.250 nan 0.000 0.437 112 D N 0.187 120.723 120.400 0.226 0.000 2.808 112 D HA 0.217 4.866 4.640 0.014 0.000 0.249 112 D C 0.344 176.696 176.300 0.087 0.000 1.151 112 D CA -0.572 53.521 54.000 0.155 0.000 1.089 112 D CB -0.078 40.814 40.800 0.153 0.000 1.295 112 D HN 0.438 nan 8.370 nan 0.000 0.631 113 N N -0.725 118.020 118.700 0.075 0.000 2.205 113 N HA -0.083 4.666 4.740 0.014 0.000 0.186 113 N C 1.276 176.796 175.510 0.016 0.000 1.015 113 N CA 1.305 54.384 53.050 0.048 0.000 0.862 113 N CB -0.165 38.351 38.487 0.048 0.000 0.986 113 N HN 0.331 nan 8.380 nan 0.000 0.429 114 S N -0.445 115.258 115.700 0.004 0.000 2.527 114 S HA 0.209 4.688 4.470 0.014 0.000 0.227 114 S C 0.294 174.804 174.600 -0.149 0.000 1.059 114 S CA -0.235 57.938 58.200 -0.045 0.000 0.919 114 S CB 0.623 63.812 63.200 -0.019 0.000 0.805 114 S HN 0.270 nan 8.310 nan 0.000 0.500 115 N N 0.663 119.243 118.700 -0.199 0.000 2.312 115 N HA 0.521 5.270 4.740 0.014 0.000 0.296 115 N C -1.414 173.717 175.510 -0.632 0.000 1.193 115 N CA -0.452 52.311 53.050 -0.479 0.000 0.773 115 N CB 1.465 39.530 38.487 -0.704 0.000 1.435 115 N HN 0.066 nan 8.380 nan 0.000 0.484 116 L N 1.150 121.857 121.223 -0.860 0.000 2.325 116 L HA 0.515 4.864 4.340 0.014 0.000 0.278 116 L C -1.038 175.311 176.870 -0.868 0.000 1.023 116 L CA -0.770 53.507 54.840 -0.939 0.000 0.811 116 L CB 0.720 42.010 42.059 -1.281 0.000 1.249 116 L HN 0.425 nan 8.230 nan 0.000 0.431 117 Y N 2.351 122.373 120.300 -0.463 0.000 2.361 117 Y HA 0.559 5.116 4.550 0.011 0.000 0.337 117 Y C -0.172 175.569 175.900 -0.265 0.000 0.965 117 Y CA -0.674 57.108 58.100 -0.532 0.000 1.091 117 Y CB 2.016 39.719 38.460 -1.261 0.000 1.182 117 Y HN 0.405 nan 8.280 nan 0.000 0.450 118 M N 4.342 123.943 119.600 0.003 0.000 2.125 118 M HA 0.454 4.942 4.480 0.014 0.000 0.321 118 M C -1.338 174.986 176.300 0.040 0.000 0.983 118 M CA -0.816 54.524 55.300 0.067 0.000 0.934 118 M CB 1.626 34.298 32.600 0.119 0.000 1.542 118 M HN 0.307 nan 8.290 nan 0.000 0.424 119 V N 5.421 125.374 119.914 0.064 0.000 2.333 119 V HA 0.460 4.588 4.120 0.014 0.000 0.274 119 V C 0.049 176.225 176.094 0.136 0.000 1.028 119 V CA -0.401 61.940 62.300 0.068 0.000 0.851 119 V CB 1.054 32.906 31.823 0.047 0.000 1.000 119 V HN 0.788 nan 8.190 nan 0.000 0.456 120 M N 2.624 122.346 119.600 0.203 0.000 2.578 120 M HA 0.544 5.032 4.480 0.014 0.000 0.321 120 M C 0.041 176.574 176.300 0.388 0.000 1.182 120 M CA -0.804 54.635 55.300 0.232 0.000 0.965 120 M CB 1.359 34.067 32.600 0.180 0.000 1.694 120 M HN 0.511 nan 8.290 nan 0.000 0.461 121 E N 1.011 121.403 120.200 0.319 0.000 2.452 121 E HA -0.057 4.302 4.350 0.014 0.000 0.261 121 E C -1.269 175.475 176.600 0.241 0.000 0.987 121 E CA 0.343 56.899 56.400 0.261 0.000 0.926 121 E CB 0.450 30.225 29.700 0.126 0.000 0.934 121 E HN 0.407 nan 8.360 nan 0.000 0.452 122 Y N 3.195 123.544 120.300 0.082 0.000 2.359 122 Y HA 0.216 4.776 4.550 0.015 0.000 0.334 122 Y C -0.721 175.208 175.900 0.049 0.000 1.058 122 Y CA -0.634 57.514 58.100 0.081 0.000 1.244 122 Y CB 0.601 39.111 38.460 0.084 0.000 1.187 122 Y HN 0.139 nan 8.280 nan 0.000 0.510 123 V N 9.871 129.524 119.914 -0.436 0.000 2.284 123 V HA 0.322 4.451 4.120 0.014 0.000 0.274 123 V C -2.076 173.656 176.094 -0.604 0.000 1.023 123 V CA -1.564 60.489 62.300 -0.412 0.000 0.808 123 V CB 0.531 32.275 31.823 -0.131 0.000 1.035 123 V HN 0.720 nan 8.190 nan 0.000 0.445 124 P HA 0.545 nan 4.420 nan 0.000 0.278 124 P C 0.755 177.955 177.300 -0.167 0.000 1.258 124 P CA 0.412 63.243 63.100 -0.449 0.000 0.811 124 P CB 1.841 33.342 31.700 -0.331 0.000 1.063 125 G N -1.253 107.528 108.800 -0.033 0.000 2.428 125 G HA2 0.227 4.196 3.960 0.014 0.000 0.199 125 G HA3 0.227 4.196 3.960 0.014 0.000 0.199 125 G C 0.380 175.414 174.900 0.223 0.000 1.005 125 G CA 0.427 45.557 45.100 0.051 0.000 0.671 125 G HN 1.076 nan 8.290 nan 0.000 0.485 126 G N -0.100 108.792 108.800 0.154 0.000 2.707 126 G HA2 0.396 4.364 3.960 0.014 0.000 0.686 126 G HA3 0.396 4.364 3.960 0.014 0.000 0.686 126 G C -0.276 174.762 174.900 0.231 0.000 1.315 126 G CA 0.692 45.903 45.100 0.185 0.000 0.832 126 G HN 1.691 nan 8.290 nan 0.000 0.573 127 E N 1.078 121.397 120.200 0.198 0.000 2.319 127 E HA 0.472 4.830 4.350 0.014 0.000 0.268 127 E C 1.663 178.457 176.600 0.323 0.000 1.050 127 E CA -0.419 56.105 56.400 0.207 0.000 0.878 127 E CB 1.193 30.985 29.700 0.152 0.000 1.066 127 E HN 0.716 nan 8.360 nan 0.000 0.406 128 M N 2.506 122.265 119.600 0.265 0.000 2.202 128 M HA -0.144 4.345 4.480 0.014 0.000 0.262 128 M C 1.544 178.038 176.300 0.324 0.000 1.063 128 M CA 1.465 56.949 55.300 0.308 0.000 1.097 128 M CB -0.268 32.425 32.600 0.155 0.000 1.382 128 M HN 0.795 nan 8.290 nan 0.000 0.413 129 F N 0.753 120.773 119.950 0.118 0.000 2.065 129 F HA -0.287 4.248 4.527 0.014 0.000 0.298 129 F C 2.217 178.052 175.800 0.059 0.000 1.112 129 F CA 2.448 60.487 58.000 0.064 0.000 1.212 129 F CB -0.534 38.488 39.000 0.036 0.000 0.975 129 F HN 0.167 nan 8.300 nan 0.000 0.476 130 S N -0.638 115.203 115.700 0.235 0.000 2.382 130 S HA -0.219 4.260 4.470 0.014 0.000 0.228 130 S C 1.839 176.408 174.600 -0.052 0.000 1.027 130 S CA 1.282 59.508 58.200 0.043 0.000 0.991 130 S CB -0.721 62.495 63.200 0.026 0.000 0.823 130 S HN 0.538 nan 8.310 nan 0.000 0.469 131 H N 0.385 119.542 119.070 0.146 0.000 2.389 131 H HA 0.063 4.628 4.556 0.016 0.000 0.299 131 H C 2.218 177.632 175.328 0.142 0.000 1.081 131 H CA 1.128 57.295 56.048 0.197 0.000 1.345 131 H CB -0.472 29.514 29.762 0.373 0.000 1.393 131 H HN 0.235 nan 8.280 nan 0.000 0.520 132 L N 1.318 122.629 121.223 0.146 0.000 2.017 132 L HA -0.124 4.224 4.340 0.014 0.000 0.208 132 L C 2.428 179.145 176.870 -0.255 0.000 1.073 132 L CA 1.416 56.103 54.840 -0.256 0.000 0.745 132 L CB -0.329 41.447 42.059 -0.471 0.000 0.894 132 L HN -0.030 nan 8.230 nan 0.000 0.432 133 R N -0.366 119.961 120.500 -0.289 0.000 2.081 133 R HA -0.162 4.187 4.340 0.014 0.000 0.235 133 R C 2.377 178.598 176.300 -0.132 0.000 1.131 133 R CA 1.590 57.528 56.100 -0.269 0.000 0.960 133 R CB -0.783 29.301 30.300 -0.359 0.000 0.856 133 R HN 0.440 nan 8.270 nan 0.000 0.436 134 R N 0.636 121.089 120.500 -0.079 0.000 2.082 134 R HA -0.086 4.262 4.340 0.014 0.000 0.234 134 R C 2.390 178.680 176.300 -0.017 0.000 1.136 134 R CA 1.601 57.683 56.100 -0.029 0.000 0.935 134 R CB -0.294 30.006 30.300 0.001 0.000 0.842 134 R HN 0.130 nan 8.270 nan 0.000 0.430 135 I N -0.959 119.612 120.570 0.002 0.000 2.252 135 I HA -0.100 4.079 4.170 0.014 0.000 0.245 135 I C 1.863 177.961 176.117 -0.031 0.000 1.102 135 I CA 1.448 62.752 61.300 0.005 0.000 1.385 135 I CB -0.056 37.987 38.000 0.073 0.000 1.064 135 I HN 0.690 nan 8.210 nan 0.000 0.414 136 G N 0.856 109.608 108.800 -0.080 0.000 2.882 136 G HA2 -0.168 3.801 3.960 0.014 0.000 0.198 136 G HA3 -0.168 3.801 3.960 0.014 0.000 0.198 136 G C 0.309 175.110 174.900 -0.165 0.000 1.977 136 G CA -0.043 45.000 45.100 -0.094 0.000 1.541 136 G HN 0.441 nan 8.290 nan 0.000 0.567 137 R N -0.628 119.776 120.500 -0.161 0.000 2.764 137 R HA 0.750 5.098 4.340 0.014 0.000 0.270 137 R C -1.307 174.926 176.300 -0.111 0.000 1.014 137 R CA -0.976 54.976 56.100 -0.247 0.000 0.904 137 R CB 0.887 31.101 30.300 -0.143 0.000 1.236 137 R HN 0.226 nan 8.270 nan 0.000 0.466 138 F N 0.855 120.736 119.950 -0.115 0.000 2.399 138 F HA 0.410 4.945 4.527 0.013 0.000 0.328 138 F C 1.104 176.865 175.800 -0.066 0.000 1.084 138 F CA -1.201 56.704 58.000 -0.157 0.000 1.053 138 F CB 1.648 40.424 39.000 -0.373 0.000 1.209 138 F HN 0.741 nan 8.300 nan 0.000 0.502 139 S N 0.716 116.531 115.700 0.193 0.000 2.589 139 S HA 0.095 4.573 4.470 0.014 0.000 0.265 139 S C 0.933 175.598 174.600 0.108 0.000 1.342 139 S CA -0.455 57.801 58.200 0.095 0.000 1.005 139 S CB 0.588 63.817 63.200 0.049 0.000 0.909 139 S HN 0.686 nan 8.310 nan 0.000 0.555 140 E N 1.302 121.547 120.200 0.075 0.000 2.085 140 E HA -0.107 4.251 4.350 0.014 0.000 0.194 140 E C -0.768 175.821 176.600 -0.018 0.000 0.994 140 E CA 1.432 57.908 56.400 0.128 0.000 0.801 140 E CB -1.381 28.429 29.700 0.184 0.000 0.743 140 E HN 0.599 nan 8.360 nan 0.000 0.453 141 P HA -0.174 nan 4.420 nan 0.000 0.216 141 P C 1.089 178.298 177.300 -0.151 0.000 1.150 141 P CA 1.295 64.274 63.100 -0.201 0.000 0.837 141 P CB -0.060 31.529 31.700 -0.186 0.000 0.786 142 H N -0.569 118.371 119.070 -0.216 0.000 2.293 142 H HA -0.084 4.480 4.556 0.014 0.000 0.300 142 H C 1.928 177.088 175.328 -0.280 0.000 1.082 142 H CA 1.189 57.038 56.048 -0.332 0.000 1.308 142 H CB -0.215 29.374 29.762 -0.289 0.000 1.375 142 H HN -0.032 nan 8.280 nan 0.000 0.495 143 A N 1.344 124.244 122.820 0.134 0.000 1.917 143 A HA -0.254 4.074 4.320 0.014 0.000 0.219 143 A C 2.385 180.124 177.584 0.259 0.000 1.182 143 A CA 1.849 54.053 52.037 0.279 0.000 0.633 143 A CB -0.780 18.418 19.000 0.330 0.000 0.819 143 A HN 0.531 nan 8.150 nan 0.000 0.448 144 R N -1.654 118.874 120.500 0.046 0.000 2.081 144 R HA -0.168 4.180 4.340 0.014 0.000 0.235 144 R C 2.001 178.274 176.300 -0.045 0.000 1.131 144 R CA 1.852 57.810 56.100 -0.237 0.000 0.960 144 R CB -0.495 29.234 30.300 -0.951 0.000 0.856 144 R HN 0.507 nan 8.270 nan 0.000 0.436 145 F N 0.763 120.544 119.950 -0.282 0.000 2.095 145 F HA -0.273 4.262 4.527 0.013 0.000 0.298 145 F C 1.517 177.187 175.800 -0.217 0.000 1.104 145 F CA 1.595 59.386 58.000 -0.348 0.000 1.232 145 F CB -0.486 38.197 39.000 -0.527 0.000 0.987 145 F HN 0.007 nan 8.300 nan 0.000 0.475 146 Y N 0.573 120.832 120.300 -0.069 0.000 2.163 146 Y HA -0.041 4.518 4.550 0.016 0.000 0.288 146 Y C 2.705 178.554 175.900 -0.086 0.000 1.136 146 Y CA 0.639 58.647 58.100 -0.154 0.000 1.147 146 Y CB -1.742 36.758 38.460 0.066 0.000 0.987 146 Y HN 0.175 nan 8.280 nan 0.000 0.509 147 A N 0.285 123.273 122.820 0.280 0.000 1.940 147 A HA -0.172 4.157 4.320 0.014 0.000 0.219 147 A C 2.520 180.291 177.584 0.312 0.000 1.176 147 A CA 2.119 54.385 52.037 0.381 0.000 0.631 147 A CB -1.216 18.182 19.000 0.663 0.000 0.814 147 A HN 0.405 nan 8.150 nan 0.000 0.446 148 A N -0.767 122.170 122.820 0.194 0.000 1.902 148 A HA -0.215 4.113 4.320 0.014 0.000 0.217 148 A C 2.111 179.710 177.584 0.026 0.000 1.181 148 A CA 1.681 53.738 52.037 0.033 0.000 0.623 148 A CB -0.561 18.195 19.000 -0.407 0.000 0.818 148 A HN 0.670 nan 8.150 nan 0.000 0.443 149 Q N -0.547 119.077 119.800 -0.293 0.000 2.084 149 Q HA -0.142 4.207 4.340 0.014 0.000 0.202 149 Q C 1.998 177.905 176.000 -0.155 0.000 0.978 149 Q CA 1.411 56.881 55.803 -0.556 0.000 0.844 149 Q CB -0.314 27.812 28.738 -1.020 0.000 0.898 149 Q HN 0.610 nan 8.270 nan 0.000 0.426 150 I N 0.219 120.699 120.570 -0.151 0.000 2.226 150 I HA -0.215 3.964 4.170 0.014 0.000 0.245 150 I C 2.336 178.285 176.117 -0.281 0.000 1.100 150 I CA 1.093 62.201 61.300 -0.320 0.000 1.374 150 I CB -1.260 36.529 38.000 -0.351 0.000 1.057 150 I HN 0.068 nan 8.210 nan 0.000 0.413 151 V N 1.194 121.148 119.914 0.066 0.000 2.287 151 V HA -0.271 3.857 4.120 0.014 0.000 0.248 151 V C 2.653 178.887 176.094 0.233 0.000 1.053 151 V CA 1.674 64.140 62.300 0.277 0.000 1.027 151 V CB -0.604 31.338 31.823 0.199 0.000 0.646 151 V HN 0.322 nan 8.190 nan 0.000 0.447 152 L N -0.523 120.857 121.223 0.261 0.000 2.056 152 L HA -0.158 4.191 4.340 0.014 0.000 0.207 152 L C 2.633 179.660 176.870 0.262 0.000 1.078 152 L CA 1.883 56.943 54.840 0.367 0.000 0.749 152 L CB -1.012 41.452 42.059 0.674 0.000 0.901 152 L HN 0.347 nan 8.230 nan 0.000 0.433 153 T N -0.265 114.447 114.554 0.263 0.000 2.720 153 T HA -0.155 4.203 4.350 0.014 0.000 0.268 153 T C 1.663 176.336 174.700 -0.045 0.000 1.037 153 T CA 1.342 63.450 62.100 0.013 0.000 1.144 153 T CB -0.244 68.694 68.868 0.117 0.000 0.864 153 T HN 0.070 nan 8.240 nan 0.000 0.444 154 F N 1.408 121.217 119.950 -0.235 0.000 2.186 154 F HA 0.090 4.625 4.527 0.013 0.000 0.299 154 F C 2.451 177.907 175.800 -0.574 0.000 1.090 154 F CA 0.211 57.817 58.000 -0.657 0.000 1.307 154 F CB -0.999 37.324 39.000 -1.129 0.000 1.019 154 F HN 0.288 nan 8.300 nan 0.000 0.489 155 E N -0.526 119.714 120.200 0.066 0.000 2.058 155 E HA -0.310 4.048 4.350 0.014 0.000 0.194 155 E C 2.297 178.907 176.600 0.017 0.000 0.997 155 E CA 1.558 58.029 56.400 0.118 0.000 0.801 155 E CB -0.524 29.256 29.700 0.134 0.000 0.746 155 E HN 0.416 nan 8.360 nan 0.000 0.450 156 Y N 1.124 121.286 120.300 -0.230 0.000 2.089 156 Y HA -0.216 4.342 4.550 0.014 0.000 0.282 156 Y C 2.010 177.766 175.900 -0.240 0.000 1.139 156 Y CA 1.959 59.868 58.100 -0.319 0.000 1.123 156 Y CB -0.475 37.435 38.460 -0.917 0.000 0.980 156 Y HN 0.029 nan 8.280 nan 0.000 0.493 157 L N -0.464 120.598 121.223 -0.268 0.000 2.012 157 L HA -0.316 4.033 4.340 0.014 0.000 0.210 157 L C 2.490 179.248 176.870 -0.187 0.000 1.073 157 L CA 2.067 56.748 54.840 -0.265 0.000 0.748 157 L CB -0.890 41.189 42.059 0.033 0.000 0.891 157 L HN 0.426 nan 8.230 nan 0.000 0.431 158 H N -1.093 117.865 119.070 -0.186 0.000 2.423 158 H HA -0.121 4.444 4.556 0.014 0.000 0.297 158 H C 2.536 177.759 175.328 -0.175 0.000 1.075 158 H CA 0.983 56.939 56.048 -0.154 0.000 1.342 158 H CB 0.085 29.824 29.762 -0.039 0.000 1.395 158 H HN 0.439 nan 8.280 nan 0.000 0.530 159 S N 1.136 116.786 115.700 -0.083 0.000 2.419 159 S HA -0.097 4.382 4.470 0.014 0.000 0.233 159 S C 1.692 176.132 174.600 -0.267 0.000 1.016 159 S CA 0.801 58.916 58.200 -0.141 0.000 0.974 159 S CB -0.379 62.745 63.200 -0.127 0.000 0.786 159 S HN 0.352 nan 8.310 nan 0.000 0.492 160 L N 1.175 122.125 121.223 -0.455 0.000 2.653 160 L HA 0.251 4.599 4.340 0.014 0.000 0.231 160 L C -0.116 176.448 176.870 -0.509 0.000 1.153 160 L CA 0.003 54.443 54.840 -0.667 0.000 0.933 160 L CB -0.551 40.724 42.059 -1.306 0.000 1.175 160 L HN 0.132 nan 8.230 nan 0.000 0.473 161 D N 0.164 120.384 120.400 -0.300 0.000 3.012 161 D HA -0.176 4.473 4.640 0.014 0.000 0.222 161 D C 0.005 176.172 176.300 -0.222 0.000 1.167 161 D CA 0.842 54.711 54.000 -0.218 0.000 0.854 161 D CB -1.307 39.386 40.800 -0.179 0.000 1.107 161 D HN 0.306 nan 8.370 nan 0.000 0.421 162 L N 0.759 121.841 121.223 -0.235 0.000 2.289 162 L HA 0.491 4.839 4.340 0.014 0.000 0.285 162 L C 0.838 177.694 176.870 -0.023 0.000 1.049 162 L CA -0.555 54.205 54.840 -0.133 0.000 0.804 162 L CB 1.205 43.180 42.059 -0.140 0.000 1.195 162 L HN -0.118 nan 8.230 nan 0.000 0.428 163 I N 1.974 122.528 120.570 -0.026 0.000 2.412 163 I HA 0.135 4.313 4.170 0.014 0.000 0.296 163 I C 0.105 176.241 176.117 0.032 0.000 0.987 163 I CA -0.472 60.801 61.300 -0.044 0.000 1.180 163 I CB 1.823 39.755 38.000 -0.113 0.000 1.340 163 I HN 0.556 nan 8.210 nan 0.000 0.455 164 Y N 5.228 125.444 120.300 -0.139 0.000 2.262 164 Y HA 0.092 4.650 4.550 0.013 0.000 0.295 164 Y C 1.573 177.423 175.900 -0.084 0.000 1.121 164 Y CA 0.957 58.962 58.100 -0.160 0.000 1.144 164 Y CB 0.218 38.600 38.460 -0.130 0.000 1.043 164 Y HN 0.551 nan 8.280 nan 0.000 0.528 165 R N -0.427 119.977 120.500 -0.160 0.000 3.922 165 R HA -0.235 4.114 4.340 0.014 0.000 0.447 165 R C -0.471 175.768 176.300 -0.101 0.000 1.035 165 R CA 1.219 57.261 56.100 -0.097 0.000 1.289 165 R CB -1.971 28.320 30.300 -0.016 0.000 1.906 165 R HN 0.414 nan 8.270 nan 0.000 0.540 166 D N 0.135 120.297 120.400 -0.395 0.000 2.760 166 D HA 0.149 4.797 4.640 0.014 0.000 0.314 166 D C -0.745 175.589 176.300 0.056 0.000 1.464 166 D CA -0.405 53.461 54.000 -0.223 0.000 0.797 166 D CB 0.390 40.917 40.800 -0.454 0.000 1.149 166 D HN 0.029 nan 8.370 nan 0.000 0.455 167 L N 2.279 123.704 121.223 0.338 0.000 2.499 167 L HA 0.243 4.591 4.340 0.014 0.000 0.273 167 L C -0.096 176.678 176.870 -0.160 0.000 1.195 167 L CA 0.992 56.036 54.840 0.341 0.000 0.882 167 L CB -0.181 42.186 42.059 0.514 0.000 1.133 167 L HN 0.210 nan 8.230 nan 0.000 0.483 168 K N 2.675 122.930 120.400 -0.242 0.000 2.675 168 K HA 0.317 4.645 4.320 0.014 0.000 0.280 168 K C -2.834 173.688 176.600 -0.129 0.000 0.993 168 K CA -1.294 54.640 56.287 -0.588 0.000 0.863 168 K CB 0.415 32.528 32.500 -0.645 0.000 1.438 168 K HN 0.050 nan 8.250 nan 0.000 0.389 169 P HA -0.157 nan 4.420 nan 0.000 0.219 169 P C 0.357 177.747 177.300 0.149 0.000 1.146 169 P CA 1.281 64.468 63.100 0.145 0.000 0.808 169 P CB 0.164 32.018 31.700 0.258 0.000 0.779 170 E N -0.770 119.475 120.200 0.074 0.000 2.204 170 E HA -0.137 4.221 4.350 0.014 0.000 0.195 170 E C 1.263 177.872 176.600 0.014 0.000 0.990 170 E CA 0.933 57.329 56.400 -0.007 0.000 0.821 170 E CB -0.678 28.908 29.700 -0.190 0.000 0.750 170 E HN 0.250 nan 8.360 nan 0.000 0.477 171 N N -0.245 118.468 118.700 0.021 0.000 2.280 171 N HA 0.095 4.843 4.740 0.014 0.000 0.192 171 N C -0.643 174.908 175.510 0.069 0.000 1.109 171 N CA 0.210 53.294 53.050 0.056 0.000 0.855 171 N CB 0.478 39.025 38.487 0.100 0.000 0.974 171 N HN 0.118 nan 8.380 nan 0.000 0.482 172 L N 1.509 122.764 121.223 0.054 0.000 2.277 172 L HA 0.430 4.779 4.340 0.014 0.000 0.284 172 L C -0.333 176.560 176.870 0.038 0.000 1.028 172 L CA -0.512 54.345 54.840 0.027 0.000 0.835 172 L CB 1.035 43.085 42.059 -0.015 0.000 1.215 172 L HN -0.219 nan 8.230 nan 0.000 0.425 173 L N 4.285 125.535 121.223 0.045 0.000 2.350 173 L HA 0.457 4.805 4.340 0.014 0.000 0.275 173 L C -0.050 176.827 176.870 0.013 0.000 1.099 173 L CA -0.327 54.541 54.840 0.047 0.000 0.808 173 L CB 1.416 43.501 42.059 0.043 0.000 1.149 173 L HN 0.459 nan 8.230 nan 0.000 0.442 174 I N 2.179 122.752 120.570 0.005 0.000 2.321 174 I HA 0.167 4.346 4.170 0.014 0.000 0.291 174 I C -0.121 175.963 176.117 -0.056 0.000 0.998 174 I CA -0.736 60.531 61.300 -0.055 0.000 1.227 174 I CB 1.167 39.072 38.000 -0.158 0.000 1.368 174 I HN 0.632 nan 8.210 nan 0.000 0.466 175 D N 4.394 124.781 120.400 -0.021 0.000 2.478 175 D HA 0.019 4.668 4.640 0.014 0.000 0.269 175 D C 0.750 177.011 176.300 -0.064 0.000 1.232 175 D CA -0.436 53.542 54.000 -0.037 0.000 1.059 175 D CB 0.603 41.404 40.800 0.002 0.000 1.104 175 D HN 0.334 nan 8.370 nan 0.000 0.566 176 Q N -1.409 118.351 119.800 -0.067 0.000 2.364 176 Q HA -0.090 4.259 4.340 0.014 0.000 0.207 176 Q C 1.288 177.258 176.000 -0.051 0.000 0.970 176 Q CA 1.483 57.242 55.803 -0.073 0.000 0.888 176 Q CB -0.131 28.567 28.738 -0.067 0.000 0.951 176 Q HN 0.474 nan 8.270 nan 0.000 0.469 177 Q N -1.780 118.026 119.800 0.011 0.000 2.360 177 Q HA 0.299 4.647 4.340 0.014 0.000 0.202 177 Q C 0.777 176.873 176.000 0.161 0.000 0.915 177 Q CA 0.613 56.472 55.803 0.092 0.000 0.943 177 Q CB 0.517 29.331 28.738 0.127 0.000 1.064 177 Q HN 0.406 nan 8.270 nan 0.000 0.511 178 G N -0.797 108.016 108.800 0.022 0.000 2.162 178 G HA2 -0.327 3.642 3.960 0.014 0.000 0.260 178 G HA3 -0.327 3.642 3.960 0.014 0.000 0.260 178 G C -0.297 174.708 174.900 0.175 0.000 0.976 178 G CA 0.024 45.077 45.100 -0.078 0.000 0.655 178 G HN 0.304 nan 8.290 nan 0.000 0.533 179 Y N -0.401 119.995 120.300 0.161 0.000 2.374 179 Y HA 0.673 5.231 4.550 0.013 0.000 0.322 179 Y C 1.389 177.346 175.900 0.095 0.000 1.275 179 Y CA -0.948 57.278 58.100 0.211 0.000 1.307 179 Y CB 0.695 39.266 38.460 0.185 0.000 1.282 179 Y HN 0.115 nan 8.280 nan 0.000 0.509 180 I N 1.701 122.384 120.570 0.188 0.000 2.428 180 I HA 0.176 4.354 4.170 0.014 0.000 0.289 180 I C -0.536 175.693 176.117 0.187 0.000 1.019 180 I CA -0.199 61.146 61.300 0.075 0.000 1.351 180 I CB 0.753 38.723 38.000 -0.051 0.000 1.412 180 I HN 0.419 nan 8.210 nan 0.000 0.513 181 Q N 5.058 124.929 119.800 0.119 0.000 2.309 181 Q HA 0.375 4.724 4.340 0.014 0.000 0.270 181 Q C -1.164 174.905 176.000 0.115 0.000 1.023 181 Q CA -0.711 55.174 55.803 0.137 0.000 0.758 181 Q CB 2.761 31.559 28.738 0.099 0.000 1.247 181 Q HN 0.401 nan 8.270 nan 0.000 0.455 182 V N 2.562 122.556 119.914 0.133 0.000 2.521 182 V HA 0.160 4.288 4.120 0.014 0.000 0.286 182 V C 0.463 176.704 176.094 0.245 0.000 1.034 182 V CA 0.382 62.743 62.300 0.103 0.000 1.045 182 V CB 1.099 32.892 31.823 -0.050 0.000 0.974 182 V HN 0.719 nan 8.190 nan 0.000 0.480 183 T N 3.027 117.719 114.554 0.230 0.000 2.940 183 T HA 0.471 4.830 4.350 0.014 0.000 0.288 183 T C -0.587 174.314 174.700 0.335 0.000 1.045 183 T CA -0.249 62.025 62.100 0.289 0.000 1.018 183 T CB 1.123 70.096 68.868 0.174 0.000 1.151 183 T HN 0.937 nan 8.240 nan 0.000 0.529 184 D N 0.959 121.561 120.400 0.336 0.000 4.465 184 D HA -0.170 4.478 4.640 0.014 0.000 0.244 184 D C -0.520 175.918 176.300 0.229 0.000 1.062 184 D CA 0.505 54.632 54.000 0.212 0.000 1.227 184 D CB -1.292 39.510 40.800 0.004 0.000 0.829 184 D HN 0.543 nan 8.370 nan 0.000 0.402 185 F N 0.963 120.981 119.950 0.114 0.000 2.668 185 F HA 0.316 4.851 4.527 0.012 0.000 0.297 185 F C 2.226 178.043 175.800 0.029 0.000 1.124 185 F CA 0.074 58.152 58.000 0.131 0.000 1.353 185 F CB 0.570 39.711 39.000 0.236 0.000 0.992 185 F HN 0.439 nan 8.300 nan 0.000 0.524 186 G N 0.344 109.147 108.800 0.006 0.000 2.469 186 G HA2 -0.288 3.681 3.960 0.014 0.000 0.220 186 G HA3 -0.288 3.681 3.960 0.014 0.000 0.220 186 G C 1.239 176.146 174.900 0.012 0.000 1.136 186 G CA 0.952 46.040 45.100 -0.021 0.000 0.759 186 G HN 0.292 nan 8.290 nan 0.000 0.562 187 F N 1.259 121.054 119.950 -0.258 0.000 2.727 187 F HA 0.577 5.113 4.527 0.015 0.000 0.302 187 F C 1.633 177.333 175.800 -0.167 0.000 1.097 187 F CA -1.092 56.705 58.000 -0.338 0.000 1.330 187 F CB -0.663 38.124 39.000 -0.354 0.000 1.084 187 F HN 0.164 nan 8.300 nan 0.000 0.578 188 A N 1.200 124.052 122.820 0.052 0.000 2.445 188 A HA 0.439 4.767 4.320 0.014 0.000 0.242 188 A C 0.318 178.029 177.584 0.212 0.000 1.075 188 A CA 0.002 52.103 52.037 0.107 0.000 0.777 188 A CB 0.351 19.503 19.000 0.254 0.000 1.013 188 A HN 0.284 nan 8.150 nan 0.000 0.493 189 K N 0.448 120.948 120.400 0.167 0.000 2.546 189 K HA 0.380 4.708 4.320 0.014 0.000 0.264 189 K C -0.862 175.792 176.600 0.089 0.000 0.937 189 K CA -0.689 55.700 56.287 0.169 0.000 0.833 189 K CB 1.717 34.294 32.500 0.128 0.000 1.378 189 K HN 0.759 nan 8.250 nan 0.000 0.432 190 R N 2.729 123.287 120.500 0.096 0.000 2.242 190 R HA 0.319 4.667 4.340 0.014 0.000 0.334 190 R C -1.348 174.951 176.300 -0.002 0.000 1.071 190 R CA -0.232 55.844 56.100 -0.039 0.000 0.922 190 R CB 0.621 30.809 30.300 -0.186 0.000 1.023 190 R HN 0.234 nan 8.270 nan 0.000 0.458 191 V N 6.404 126.280 119.914 -0.063 0.000 2.419 191 V HA 0.175 4.303 4.120 0.014 0.000 0.287 191 V C 0.381 176.423 176.094 -0.087 0.000 1.017 191 V CA -0.689 61.569 62.300 -0.070 0.000 0.844 191 V CB 1.560 33.310 31.823 -0.121 0.000 1.011 191 V HN 0.875 nan 8.190 nan 0.000 0.429 192 K N 2.442 122.811 120.400 -0.053 0.000 2.186 192 K HA 0.162 4.490 4.320 0.014 0.000 0.202 192 K C 1.554 178.123 176.600 -0.053 0.000 1.052 192 K CA 1.094 57.351 56.287 -0.050 0.000 0.965 192 K CB 0.483 32.972 32.500 -0.019 0.000 0.746 192 K HN 0.800 nan 8.250 nan 0.000 0.457 193 G N 0.614 109.384 108.800 -0.050 0.000 2.583 193 G HA2 0.227 4.196 3.960 0.014 0.000 0.214 193 G HA3 0.227 4.196 3.960 0.014 0.000 0.214 193 G C -0.136 174.695 174.900 -0.115 0.000 2.072 193 G CA -0.245 44.823 45.100 -0.054 0.000 0.745 193 G HN 0.024 nan 8.290 nan 0.000 0.762 194 R N -1.262 119.157 120.500 -0.135 0.000 2.837 194 R HA 0.679 5.028 4.340 0.014 0.000 0.271 194 R C -1.251 174.818 176.300 -0.385 0.000 0.993 194 R CA -0.500 55.400 56.100 -0.333 0.000 0.931 194 R CB 2.129 32.163 30.300 -0.443 0.000 1.206 194 R HN 0.408 nan 8.270 nan 0.000 0.474 195 T N -0.440 113.664 114.554 -0.752 0.000 2.864 195 T HA 0.678 5.037 4.350 0.014 0.000 0.289 195 T C -1.575 172.457 174.700 -1.114 0.000 1.082 195 T CA -0.522 61.187 62.100 -0.652 0.000 1.009 195 T CB 0.864 69.464 68.868 -0.447 0.000 1.234 195 T HN 0.440 nan 8.240 nan 0.000 0.526 199 C N 3.180 122.397 119.300 -0.138 0.000 2.701 199 C HA 1.020 5.489 4.460 0.014 0.000 0.336 199 C C 0.417 175.185 174.990 -0.371 0.000 1.123 199 C CA 0.894 59.749 59.018 -0.272 0.000 1.326 199 C CB 0.613 28.103 27.740 -0.417 0.000 1.833 199 C HN 1.807 nan 8.230 nan 0.000 0.473 200 G N 3.474 112.154 108.800 -0.200 0.000 2.293 200 G HA2 0.199 4.168 3.960 0.014 0.000 0.282 200 G HA3 0.199 4.168 3.960 0.014 0.000 0.282 200 G C -0.764 174.234 174.900 0.164 0.000 1.299 200 G CA -0.130 44.995 45.100 0.042 0.000 1.018 200 G HN 0.920 nan 8.290 nan 0.000 0.478 201 T N 3.102 117.788 114.554 0.220 0.000 2.737 201 T HA 0.464 4.822 4.350 0.014 0.000 0.296 201 T C -1.249 173.627 174.700 0.294 0.000 0.922 201 T CA -0.363 61.879 62.100 0.237 0.000 1.079 201 T CB 1.630 70.630 68.868 0.219 0.000 0.892 201 T HN 0.300 nan 8.240 nan 0.000 0.514 202 P HA -0.152 nan 4.420 nan 0.000 0.216 202 P C 1.269 178.794 177.300 0.375 0.000 1.154 202 P CA 1.076 64.409 63.100 0.388 0.000 0.865 202 P CB 0.221 32.026 31.700 0.175 0.000 0.789 203 E N -2.346 118.079 120.200 0.376 0.000 2.267 203 E HA -0.168 4.191 4.350 0.014 0.000 0.197 203 E C 1.245 178.030 176.600 0.309 0.000 0.998 203 E CA 1.092 57.714 56.400 0.371 0.000 0.830 203 E CB -0.601 29.330 29.700 0.386 0.000 0.751 203 E HN 0.479 nan 8.360 nan 0.000 0.491 204 Y N -0.706 119.775 120.300 0.301 0.000 2.467 204 Y HA 0.240 4.799 4.550 0.015 0.000 0.250 204 Y C 0.162 176.246 175.900 0.307 0.000 1.155 204 Y CA -0.479 57.819 58.100 0.331 0.000 1.249 204 Y CB 0.663 39.282 38.460 0.265 0.000 1.146 204 Y HN -0.134 nan 8.280 nan 0.000 0.524 205 L N 1.211 122.606 121.223 0.287 0.000 2.360 205 L HA 0.321 4.669 4.340 0.014 0.000 0.276 205 L C 0.671 177.391 176.870 -0.251 0.000 1.121 205 L CA -0.652 54.196 54.840 0.013 0.000 0.845 205 L CB 0.519 42.544 42.059 -0.057 0.000 1.143 205 L HN 0.086 nan 8.230 nan 0.000 0.452 206 A N 5.876 128.375 122.820 -0.536 0.000 2.425 206 A HA 0.316 4.644 4.320 0.014 0.000 0.242 206 A C -1.533 175.515 177.584 -0.893 0.000 1.077 206 A CA -1.083 50.255 52.037 -1.164 0.000 0.781 206 A CB 0.020 18.566 19.000 -0.756 0.000 1.020 206 A HN 0.603 nan 8.150 nan 0.000 0.494 207 P HA -0.201 nan 4.420 nan 0.000 0.215 207 P C 1.291 178.321 177.300 -0.451 0.000 1.153 207 P CA 1.667 64.391 63.100 -0.627 0.000 0.853 207 P CB 0.022 31.381 31.700 -0.567 0.000 0.788 208 E N 0.321 120.269 120.200 -0.421 0.000 2.153 208 E HA -0.155 4.204 4.350 0.014 0.000 0.194 208 E C 1.955 178.366 176.600 -0.315 0.000 0.988 208 E CA 1.167 57.392 56.400 -0.291 0.000 0.811 208 E CB -1.219 28.354 29.700 -0.212 0.000 0.746 208 E HN 0.289 nan 8.360 nan 0.000 0.466 209 I N 0.981 121.246 120.570 -0.508 0.000 2.202 209 I HA -0.226 3.953 4.170 0.014 0.000 0.242 209 I C 2.696 178.590 176.117 -0.372 0.000 1.091 209 I CA 1.069 62.023 61.300 -0.577 0.000 1.368 209 I CB -0.310 37.215 38.000 -0.791 0.000 1.058 209 I HN -0.006 nan 8.210 nan 0.000 0.410 210 I N 0.589 120.903 120.570 -0.428 0.000 2.394 210 I HA -0.243 3.935 4.170 0.014 0.000 0.251 210 I C 1.964 177.900 176.117 -0.301 0.000 1.136 210 I CA 1.321 62.343 61.300 -0.463 0.000 1.425 210 I CB -0.104 37.551 38.000 -0.575 0.000 1.079 210 I HN 0.196 nan 8.210 nan 0.000 0.425 211 L N -0.054 121.030 121.223 -0.233 0.000 2.612 211 L HA 0.118 4.467 4.340 0.014 0.000 0.230 211 L C 0.687 177.518 176.870 -0.064 0.000 1.140 211 L CA -0.071 54.686 54.840 -0.138 0.000 0.896 211 L CB -0.300 41.681 42.059 -0.129 0.000 1.065 211 L HN 0.128 nan 8.230 nan 0.000 0.447 212 S N 0.182 115.852 115.700 -0.050 0.000 3.631 212 S HA -0.196 4.283 4.470 0.014 0.000 0.366 212 S C 1.147 175.837 174.600 0.151 0.000 0.993 212 S CA 0.687 58.932 58.200 0.076 0.000 1.167 212 S CB -1.071 62.182 63.200 0.089 0.000 0.909 212 S HN 0.512 nan 8.310 nan 0.000 0.478 213 K N 0.677 121.098 120.400 0.035 0.000 2.367 213 K HA 0.320 4.648 4.320 0.014 0.000 0.194 213 K C 1.100 177.551 176.600 -0.248 0.000 1.027 213 K CA 0.507 56.797 56.287 0.005 0.000 1.075 213 K CB 0.518 32.983 32.500 -0.058 0.000 0.845 213 K HN 0.801 nan 8.250 nan 0.000 0.529 214 G N 1.779 110.206 108.800 -0.623 0.000 2.862 214 G HA2 -0.238 3.730 3.960 0.014 0.000 0.686 214 G HA3 -0.238 3.730 3.960 0.014 0.000 0.686 214 G C -0.911 173.600 174.900 -0.648 0.000 1.134 214 G CA -0.363 43.798 45.100 -1.564 0.000 0.791 214 G HN 0.296 nan 8.290 nan 0.000 0.592 215 Y N 0.206 120.088 120.300 -0.697 0.000 2.638 215 Y HA 0.826 5.384 4.550 0.014 0.000 0.335 215 Y C -0.242 175.463 175.900 -0.325 0.000 1.155 215 Y CA -0.882 56.976 58.100 -0.403 0.000 1.046 215 Y CB 0.951 39.216 38.460 -0.325 0.000 1.303 215 Y HN 1.108 nan 8.280 nan 0.000 0.460 216 N N 0.104 118.769 118.700 -0.058 0.000 3.512 216 N HA 0.219 4.967 4.740 0.014 0.000 0.360 216 N C 0.083 175.539 175.510 -0.091 0.000 1.593 216 N CA -0.398 52.574 53.050 -0.130 0.000 0.672 216 N CB 0.189 38.587 38.487 -0.150 0.000 2.105 216 N HN 0.780 nan 8.380 nan 0.000 0.645 217 K N -1.082 119.179 120.400 -0.231 0.000 2.442 217 K HA 0.159 4.487 4.320 0.014 0.000 0.198 217 K C 1.381 177.807 176.600 -0.290 0.000 1.042 217 K CA 1.013 57.011 56.287 -0.482 0.000 0.958 217 K CB -0.324 31.560 32.500 -1.027 0.000 0.766 217 K HN 0.440 nan 8.250 nan 0.000 0.474 218 A N 2.198 125.005 122.820 -0.021 0.000 2.070 218 A HA -0.081 4.248 4.320 0.014 0.000 0.220 218 A C 2.364 180.059 177.584 0.184 0.000 1.159 218 A CA 1.367 53.526 52.037 0.203 0.000 0.656 218 A CB -0.685 18.422 19.000 0.179 0.000 0.800 218 A HN 0.306 nan 8.150 nan 0.000 0.453 219 V N -2.306 117.634 119.914 0.043 0.000 2.626 219 V HA -0.181 3.948 4.120 0.014 0.000 0.252 219 V C 1.634 177.777 176.094 0.082 0.000 1.067 219 V CA 2.298 64.615 62.300 0.029 0.000 1.081 219 V CB -0.715 31.031 31.823 -0.129 0.000 0.686 219 V HN 0.369 nan 8.190 nan 0.000 0.468 220 D N -0.052 120.275 120.400 -0.122 0.000 2.144 220 D HA -0.112 4.536 4.640 0.014 0.000 0.200 220 D C 1.817 178.090 176.300 -0.046 0.000 0.978 220 D CA 1.745 55.526 54.000 -0.365 0.000 0.833 220 D CB -0.281 39.812 40.800 -1.178 0.000 0.961 220 D HN 0.731 nan 8.370 nan 0.000 0.470 221 W N 0.464 121.923 121.300 0.266 0.000 2.418 221 W HA -0.073 4.596 4.660 0.015 0.000 0.292 221 W C 2.396 179.124 176.519 0.348 0.000 1.213 221 W CA -0.263 57.294 57.345 0.353 0.000 1.283 221 W CB -0.430 29.212 29.460 0.303 0.000 1.119 221 W HN 0.058 nan 8.180 nan 0.000 0.542 222 W N 1.551 123.065 121.300 0.358 0.000 2.338 222 W HA -0.242 4.426 4.660 0.013 0.000 0.304 222 W C 2.028 178.703 176.519 0.260 0.000 1.212 222 W CA 2.504 60.001 57.345 0.253 0.000 1.264 222 W CB -0.901 28.645 29.460 0.144 0.000 1.142 222 W HN -0.085 nan 8.180 nan 0.000 0.512 223 A N 1.013 124.174 122.820 0.568 0.000 1.933 223 A HA -0.219 4.109 4.320 0.014 0.000 0.218 223 A C 2.001 179.870 177.584 0.476 0.000 1.175 223 A CA 1.781 54.148 52.037 0.550 0.000 0.628 223 A CB -1.170 18.169 19.000 0.565 0.000 0.814 223 A HN 0.352 nan 8.150 nan 0.000 0.444 224 L N 0.213 121.737 121.223 0.502 0.000 2.042 224 L HA -0.071 4.277 4.340 0.014 0.000 0.210 224 L C 2.392 179.430 176.870 0.279 0.000 1.076 224 L CA 2.400 57.514 54.840 0.456 0.000 0.749 224 L CB -1.091 41.335 42.059 0.612 0.000 0.893 224 L HN 0.302 nan 8.230 nan 0.000 0.432 225 G N -1.012 107.883 108.800 0.157 0.000 2.446 225 G HA2 -0.234 3.735 3.960 0.014 0.000 0.217 225 G HA3 -0.234 3.735 3.960 0.014 0.000 0.217 225 G C 1.524 176.386 174.900 -0.063 0.000 1.168 225 G CA 1.257 46.344 45.100 -0.023 0.000 0.771 225 G HN 0.356 nan 8.290 nan 0.000 0.551 226 V N 0.853 120.677 119.914 -0.149 0.000 2.287 226 V HA -0.174 3.955 4.120 0.014 0.000 0.248 226 V C 2.693 178.750 176.094 -0.063 0.000 1.053 226 V CA 1.763 63.909 62.300 -0.257 0.000 1.027 226 V CB -0.651 30.831 31.823 -0.569 0.000 0.646 226 V HN 0.359 nan 8.190 nan 0.000 0.447 227 L N -0.019 121.336 121.223 0.220 0.000 2.012 227 L HA -0.159 4.189 4.340 0.014 0.000 0.210 227 L C 2.213 179.222 176.870 0.232 0.000 1.073 227 L CA 1.962 57.035 54.840 0.389 0.000 0.748 227 L CB -0.479 41.845 42.059 0.442 0.000 0.891 227 L HN 0.226 nan 8.230 nan 0.000 0.431 228 I N -1.760 118.912 120.570 0.170 0.000 2.226 228 I HA -0.331 3.848 4.170 0.014 0.000 0.245 228 I C 2.393 178.510 176.117 -0.000 0.000 1.100 228 I CA 1.577 62.918 61.300 0.068 0.000 1.374 228 I CB -0.554 37.419 38.000 -0.045 0.000 1.057 228 I HN 0.343 nan 8.210 nan 0.000 0.413 229 Y N 1.700 121.954 120.300 -0.077 0.000 2.128 229 Y HA -0.318 4.240 4.550 0.014 0.000 0.284 229 Y C 2.600 178.485 175.900 -0.025 0.000 1.154 229 Y CA 2.162 60.265 58.100 0.005 0.000 1.149 229 Y CB -0.311 38.135 38.460 -0.024 0.000 0.976 229 Y HN 0.187 nan 8.280 nan 0.000 0.505 230 E N -0.499 119.836 120.200 0.225 0.000 2.072 230 E HA -0.214 4.145 4.350 0.014 0.000 0.191 230 E C 2.212 178.778 176.600 -0.057 0.000 0.985 230 E CA 1.375 57.833 56.400 0.096 0.000 0.801 230 E CB -0.193 29.588 29.700 0.136 0.000 0.750 230 E HN 0.530 nan 8.360 nan 0.000 0.452 231 M N 0.126 119.715 119.600 -0.019 0.000 2.108 231 M HA -0.181 4.308 4.480 0.014 0.000 0.261 231 M C 2.385 178.592 176.300 -0.155 0.000 1.066 231 M CA 1.763 56.995 55.300 -0.114 0.000 1.107 231 M CB -0.161 32.544 32.600 0.175 0.000 1.356 231 M HN 0.216 nan 8.290 nan 0.000 0.406 232 A N -0.616 122.149 122.820 -0.092 0.000 2.021 232 A HA 0.251 4.580 4.320 0.014 0.000 0.216 232 A C 2.188 179.825 177.584 0.089 0.000 1.163 232 A CA 1.298 53.286 52.037 -0.081 0.000 0.676 232 A CB -0.432 18.301 19.000 -0.445 0.000 0.818 232 A HN 0.473 nan 8.150 nan 0.000 0.453 233 A N -2.148 120.628 122.820 -0.073 0.000 1.997 233 A HA 0.434 4.763 4.320 0.014 0.000 0.212 233 A C 1.890 179.219 177.584 -0.425 0.000 1.178 233 A CA 1.365 53.195 52.037 -0.345 0.000 0.698 233 A CB -0.423 17.945 19.000 -1.052 0.000 0.842 233 A HN 1.727 nan 8.150 nan 0.000 0.458 234 G N -2.434 106.161 108.800 -0.341 0.000 2.176 234 G HA2 -0.205 3.764 3.960 0.014 0.000 0.232 234 G HA3 -0.205 3.764 3.960 0.014 0.000 0.232 234 G C 0.052 174.907 174.900 -0.075 0.000 0.986 234 G CA 0.554 45.529 45.100 -0.209 0.000 0.643 234 G HN 1.596 nan 8.290 nan 0.000 0.522 235 Y N -1.982 118.302 120.300 -0.027 0.000 2.592 235 Y HA 0.782 5.340 4.550 0.013 0.000 0.334 235 Y C -2.930 172.997 175.900 0.045 0.000 1.136 235 Y CA -2.679 55.383 58.100 -0.065 0.000 1.042 235 Y CB 0.682 39.095 38.460 -0.079 0.000 1.325 235 Y HN 0.083 nan 8.280 nan 0.000 0.457 236 P HA 0.227 nan 4.420 nan 0.000 0.276 236 P C -2.302 174.819 177.300 -0.298 0.000 1.252 236 P CA -1.761 61.296 63.100 -0.072 0.000 0.802 236 P CB 1.576 33.222 31.700 -0.091 0.000 1.035 237 P HA 0.025 nan 4.420 nan 0.000 0.222 237 P C -0.229 176.401 177.300 -1.116 0.000 1.153 237 P CA 1.191 63.327 63.100 -1.607 0.000 0.798 237 P CB 0.101 30.503 31.700 -2.163 0.000 0.796 238 F N 0.324 120.185 119.950 -0.149 0.000 2.382 238 F HA 0.510 5.045 4.527 0.014 0.000 0.361 238 F C -0.063 175.844 175.800 0.179 0.000 1.109 238 F CA -1.112 56.897 58.000 0.015 0.000 1.031 238 F CB 0.840 39.872 39.000 0.054 0.000 1.234 238 F HN -0.217 nan 8.300 nan 0.000 0.445 239 F N 1.626 121.627 119.950 0.085 0.000 2.631 239 F HA 0.874 5.409 4.527 0.013 0.000 0.308 239 F C -1.160 174.653 175.800 0.023 0.000 1.097 239 F CA -0.704 57.329 58.000 0.055 0.000 0.952 239 F CB 1.616 40.641 39.000 0.042 0.000 1.307 239 F HN 0.586 nan 8.300 nan 0.000 0.450 240 A N 3.101 125.463 122.820 -0.764 0.000 2.566 240 A HA 0.351 4.679 4.320 0.014 0.000 0.290 240 A C -0.919 176.255 177.584 -0.685 0.000 1.071 240 A CA -0.596 51.098 52.037 -0.571 0.000 0.658 240 A CB 1.102 19.946 19.000 -0.259 0.000 1.285 240 A HN 0.684 nan 8.150 nan 0.000 0.427 241 D N 0.128 120.287 120.400 -0.402 0.000 2.249 241 D HA 0.021 4.670 4.640 0.014 0.000 0.205 241 D C -0.175 176.004 176.300 -0.201 0.000 0.962 241 D CA 1.194 55.024 54.000 -0.284 0.000 0.860 241 D CB 0.332 41.024 40.800 -0.179 0.000 0.955 241 D HN 0.395 nan 8.370 nan 0.000 0.505 242 Q N 0.275 119.963 119.800 -0.186 0.000 2.307 242 Q HA 0.245 4.593 4.340 0.014 0.000 0.262 242 Q C -1.814 174.081 176.000 -0.174 0.000 0.961 242 Q CA -2.049 53.669 55.803 -0.142 0.000 0.882 242 Q CB 1.748 30.422 28.738 -0.106 0.000 1.264 242 Q HN -0.114 nan 8.270 nan 0.000 0.446 243 P HA -0.197 nan 4.420 nan 0.000 0.216 243 P C 1.334 178.404 177.300 -0.384 0.000 1.154 243 P CA 0.959 63.897 63.100 -0.270 0.000 0.865 243 P CB 0.223 31.802 31.700 -0.202 0.000 0.789 244 I N -0.509 119.928 120.570 -0.222 0.000 2.361 244 I HA -0.244 3.934 4.170 0.014 0.000 0.251 244 I C 2.013 178.070 176.117 -0.101 0.000 1.133 244 I CA 1.697 62.916 61.300 -0.134 0.000 1.413 244 I CB -0.800 37.178 38.000 -0.035 0.000 1.073 244 I HN -0.048 nan 8.210 nan 0.000 0.424 245 Q N -0.007 119.726 119.800 -0.112 0.000 2.167 245 Q HA -0.136 4.213 4.340 0.014 0.000 0.202 245 Q C 2.275 178.241 176.000 -0.056 0.000 0.970 245 Q CA 1.764 57.523 55.803 -0.073 0.000 0.855 245 Q CB -0.164 28.521 28.738 -0.088 0.000 0.911 245 Q HN 0.567 nan 8.270 nan 0.000 0.438 246 I N -0.357 120.143 120.570 -0.117 0.000 2.179 246 I HA -0.287 3.892 4.170 0.014 0.000 0.242 246 I C 1.775 177.919 176.117 0.045 0.000 1.088 246 I CA 1.140 62.417 61.300 -0.039 0.000 1.357 246 I CB -0.411 37.529 38.000 -0.100 0.000 1.051 246 I HN 0.170 nan 8.210 nan 0.000 0.409 247 Y N 1.433 121.721 120.300 -0.020 0.000 2.145 247 Y HA -0.206 4.352 4.550 0.014 0.000 0.286 247 Y C 2.586 178.428 175.900 -0.096 0.000 1.145 247 Y CA 0.829 58.887 58.100 -0.069 0.000 1.148 247 Y CB -1.118 37.304 38.460 -0.062 0.000 0.981 247 Y HN 0.251 nan 8.280 nan 0.000 0.507 248 E N 0.225 120.478 120.200 0.088 0.000 2.085 248 E HA -0.233 4.125 4.350 0.014 0.000 0.194 248 E C 2.083 178.675 176.600 -0.013 0.000 0.994 248 E CA 1.608 58.020 56.400 0.020 0.000 0.801 248 E CB -0.183 29.525 29.700 0.012 0.000 0.743 248 E HN 0.462 nan 8.360 nan 0.000 0.453 249 K N 0.419 120.823 120.400 0.006 0.000 2.057 249 K HA -0.111 4.218 4.320 0.014 0.000 0.206 249 K C 2.175 178.638 176.600 -0.228 0.000 1.050 249 K CA 1.036 57.339 56.287 0.025 0.000 0.935 249 K CB -0.120 32.493 32.500 0.189 0.000 0.715 249 K HN 0.090 nan 8.250 nan 0.000 0.439 250 I N 0.607 120.942 120.570 -0.391 0.000 2.127 250 I HA -0.308 3.870 4.170 0.014 0.000 0.241 250 I C 2.214 178.073 176.117 -0.429 0.000 1.075 250 I CA 1.181 62.047 61.300 -0.722 0.000 1.334 250 I CB -0.333 37.437 38.000 -0.383 0.000 1.040 250 I HN -0.059 nan 8.210 nan 0.000 0.405 251 V N 0.274 120.032 119.914 -0.259 0.000 2.332 251 V HA -0.323 3.806 4.120 0.014 0.000 0.248 251 V C 2.663 178.683 176.094 -0.124 0.000 1.055 251 V CA 2.287 64.468 62.300 -0.197 0.000 1.038 251 V CB -0.715 31.026 31.823 -0.136 0.000 0.651 251 V HN 0.584 nan 8.190 nan 0.000 0.450 252 S N 0.115 115.762 115.700 -0.087 0.000 2.382 252 S HA -0.081 4.398 4.470 0.014 0.000 0.228 252 S C 1.884 176.488 174.600 0.008 0.000 1.027 252 S CA 1.898 60.081 58.200 -0.028 0.000 0.991 252 S CB -0.461 62.737 63.200 -0.003 0.000 0.823 252 S HN 1.277 nan 8.310 nan 0.000 0.469 253 G N 0.858 109.650 108.800 -0.014 0.000 2.196 253 G HA2 -0.255 3.713 3.960 0.014 0.000 0.268 253 G HA3 -0.255 3.713 3.960 0.014 0.000 0.268 253 G C 0.031 175.071 174.900 0.234 0.000 0.975 253 G CA 0.626 45.808 45.100 0.136 0.000 0.648 253 G HN 0.556 nan 8.290 nan 0.000 0.538 254 K N 0.396 120.896 120.400 0.167 0.000 2.383 254 K HA 0.470 4.798 4.320 0.014 0.000 0.286 254 K C 0.004 176.674 176.600 0.118 0.000 1.051 254 K CA -0.053 56.301 56.287 0.111 0.000 0.974 254 K CB 1.718 34.252 32.500 0.057 0.000 0.968 254 K HN 0.402 nan 8.250 nan 0.000 0.475 255 V N 4.326 124.200 119.914 -0.066 0.000 2.735 255 V HA 0.478 4.607 4.120 0.014 0.000 0.310 255 V C -0.815 174.965 176.094 -0.522 0.000 1.061 255 V CA -0.944 61.146 62.300 -0.350 0.000 0.913 255 V CB 1.810 33.310 31.823 -0.539 0.000 1.005 255 V HN 0.692 nan 8.190 nan 0.000 0.428 256 R N 4.877 125.071 120.500 -0.510 0.000 2.562 256 R HA 0.530 4.878 4.340 0.014 0.000 0.298 256 R C -1.665 174.347 176.300 -0.480 0.000 0.961 256 R CA -0.367 55.472 56.100 -0.434 0.000 0.881 256 R CB 1.997 32.182 30.300 -0.193 0.000 1.159 256 R HN 0.602 nan 8.270 nan 0.000 0.450 257 F N 2.250 122.117 119.950 -0.139 0.000 2.422 257 F HA 0.390 4.925 4.527 0.014 0.000 0.333 257 F C -1.534 173.909 175.800 -0.595 0.000 1.095 257 F CA -2.727 54.997 58.000 -0.460 0.000 1.038 257 F CB 0.386 39.154 39.000 -0.386 0.000 1.156 257 F HN 0.236 nan 8.300 nan 0.000 0.483 258 P HA 0.008 nan 4.420 nan 0.000 0.266 258 P C 0.656 177.656 177.300 -0.501 0.000 1.193 258 P CA 0.147 62.855 63.100 -0.654 0.000 0.770 258 P CB 0.612 31.691 31.700 -1.035 0.000 0.836 259 S N 1.273 116.837 115.700 -0.226 0.000 2.469 259 S HA -0.224 4.255 4.470 0.014 0.000 0.238 259 S C 1.445 176.026 174.600 -0.030 0.000 0.998 259 S CA 1.382 59.529 58.200 -0.088 0.000 0.957 259 S CB -1.242 61.950 63.200 -0.012 0.000 0.764 259 S HN 0.702 nan 8.310 nan 0.000 0.514 260 H N -1.163 117.931 119.070 0.040 0.000 2.548 260 H HA 0.378 4.942 4.556 0.014 0.000 0.268 260 H C -0.018 175.425 175.328 0.193 0.000 0.975 260 H CA -0.515 55.589 56.048 0.094 0.000 1.195 260 H CB -0.636 29.175 29.762 0.082 0.000 1.397 260 H HN 0.280 nan 8.280 nan 0.000 0.572 261 F N 3.064 122.803 119.950 -0.351 0.000 2.578 261 F HA 0.100 4.635 4.527 0.014 0.000 0.376 261 F C 1.087 176.790 175.800 -0.163 0.000 1.085 261 F CA -0.620 57.218 58.000 -0.270 0.000 1.260 261 F CB 0.302 39.057 39.000 -0.408 0.000 1.095 261 F HN 0.315 nan 8.300 nan 0.000 0.573 262 S N 1.485 117.180 115.700 -0.008 0.000 2.600 262 S HA 0.108 4.586 4.470 0.014 0.000 0.265 262 S C 1.242 175.803 174.600 -0.065 0.000 1.325 262 S CA -0.315 57.882 58.200 -0.006 0.000 1.002 262 S CB 1.007 64.232 63.200 0.042 0.000 0.921 262 S HN 0.555 nan 8.310 nan 0.000 0.554 263 S N 1.253 116.935 115.700 -0.030 0.000 2.374 263 S HA -0.141 4.337 4.470 0.014 0.000 0.227 263 S C 1.366 175.933 174.600 -0.055 0.000 1.037 263 S CA 1.643 59.816 58.200 -0.045 0.000 1.024 263 S CB -0.676 62.519 63.200 -0.009 0.000 0.861 263 S HN 0.803 nan 8.310 nan 0.000 0.456 264 D N 0.990 121.400 120.400 0.016 0.000 2.117 264 D HA -0.045 4.604 4.640 0.014 0.000 0.197 264 D C 1.913 178.166 176.300 -0.077 0.000 0.987 264 D CA 0.546 54.619 54.000 0.122 0.000 0.829 264 D CB -0.468 40.496 40.800 0.273 0.000 0.961 264 D HN 0.213 nan 8.370 nan 0.000 0.460 265 L N 1.441 122.434 121.223 -0.382 0.000 2.017 265 L HA -0.149 4.199 4.340 0.014 0.000 0.208 265 L C 1.912 178.314 176.870 -0.780 0.000 1.073 265 L CA 1.822 56.070 54.840 -0.986 0.000 0.745 265 L CB -0.420 40.983 42.059 -1.094 0.000 0.894 265 L HN -0.138 nan 8.230 nan 0.000 0.432 266 K N -0.548 119.464 120.400 -0.647 0.000 2.063 266 K HA -0.250 4.079 4.320 0.014 0.000 0.208 266 K C 1.909 178.181 176.600 -0.547 0.000 1.048 266 K CA 1.867 57.615 56.287 -0.897 0.000 0.928 266 K CB -0.408 31.655 32.500 -0.728 0.000 0.713 266 K HN 0.468 nan 8.250 nan 0.000 0.442 267 D N 0.762 120.988 120.400 -0.289 0.000 2.104 267 D HA -0.195 4.453 4.640 0.014 0.000 0.194 267 D C 1.867 178.032 176.300 -0.226 0.000 0.994 267 D CA 0.885 54.809 54.000 -0.126 0.000 0.830 267 D CB 0.022 40.868 40.800 0.077 0.000 0.959 267 D HN 0.013 nan 8.370 nan 0.000 0.452 268 L N 0.262 121.224 121.223 -0.434 0.000 2.012 268 L HA -0.107 4.241 4.340 0.014 0.000 0.210 268 L C 2.109 178.713 176.870 -0.444 0.000 1.073 268 L CA 1.592 56.013 54.840 -0.700 0.000 0.748 268 L CB -0.610 40.900 42.059 -0.916 0.000 0.891 268 L HN 0.230 nan 8.230 nan 0.000 0.431 269 L N -0.892 120.085 121.223 -0.410 0.000 2.046 269 L HA -0.209 4.139 4.340 0.014 0.000 0.208 269 L C 2.784 179.619 176.870 -0.058 0.000 1.077 269 L CA 1.326 56.048 54.840 -0.197 0.000 0.747 269 L CB -0.579 41.433 42.059 -0.079 0.000 0.896 269 L HN 0.262 nan 8.230 nan 0.000 0.432 270 R N -0.096 120.384 120.500 -0.032 0.000 2.127 270 R HA -0.141 4.208 4.340 0.014 0.000 0.238 270 R C 1.928 178.179 176.300 -0.082 0.000 1.134 270 R CA 1.274 57.400 56.100 0.044 0.000 0.975 270 R CB -0.330 30.000 30.300 0.049 0.000 0.865 270 R HN 0.476 nan 8.270 nan 0.000 0.447 271 N N 0.300 118.846 118.700 -0.256 0.000 2.376 271 N HA -0.015 4.733 4.740 0.014 0.000 0.177 271 N C 1.758 177.139 175.510 -0.214 0.000 1.024 271 N CA 0.690 53.488 53.050 -0.420 0.000 0.893 271 N CB 0.227 38.003 38.487 -1.185 0.000 0.980 271 N HN 0.207 nan 8.380 nan 0.000 0.439 272 L N 0.399 121.540 121.223 -0.137 0.000 2.162 272 L HA 0.085 4.434 4.340 0.014 0.000 0.205 272 L C 1.044 177.889 176.870 -0.042 0.000 1.086 272 L CA 0.561 55.413 54.840 0.019 0.000 0.778 272 L CB -0.045 42.036 42.059 0.037 0.000 0.928 272 L HN -0.006 nan 8.230 nan 0.000 0.446 273 L N 0.854 121.955 121.223 -0.204 0.000 2.998 273 L HA 0.126 4.475 4.340 0.014 0.000 0.234 273 L C 0.071 176.937 176.870 -0.006 0.000 1.350 273 L CA -0.304 54.213 54.840 -0.538 0.000 1.202 273 L CB -0.306 41.453 42.059 -0.500 0.000 1.583 273 L HN 0.146 nan 8.230 nan 0.000 0.456 274 Q N 0.478 120.422 119.800 0.239 0.000 2.322 274 Q HA 0.128 4.477 4.340 0.014 0.000 0.256 274 Q C 0.891 177.157 176.000 0.443 0.000 0.960 274 Q CA -0.220 55.758 55.803 0.291 0.000 0.934 274 Q CB 1.709 30.559 28.738 0.185 0.000 1.200 274 Q HN 0.280 nan 8.270 nan 0.000 0.435 275 V N 0.833 120.963 119.914 0.359 0.000 2.407 275 V HA -0.058 4.070 4.120 0.014 0.000 0.248 275 V C 0.693 176.837 176.094 0.082 0.000 1.055 275 V CA 1.536 63.933 62.300 0.162 0.000 1.049 275 V CB -0.476 31.387 31.823 0.066 0.000 0.662 275 V HN 0.741 nan 8.190 nan 0.000 0.455 276 D N 0.191 120.653 120.400 0.103 0.000 2.344 276 D HA 0.193 4.842 4.640 0.014 0.000 0.253 276 D C 1.037 177.394 176.300 0.094 0.000 1.255 276 D CA 0.111 54.155 54.000 0.073 0.000 0.894 276 D CB 0.866 41.707 40.800 0.069 0.000 1.067 276 D HN 0.311 nan 8.370 nan 0.000 0.492 277 L N 2.787 124.051 121.223 0.069 0.000 2.127 277 L HA -0.194 4.155 4.340 0.014 0.000 0.211 277 L C 2.397 179.320 176.870 0.088 0.000 1.089 277 L CA 1.652 56.541 54.840 0.081 0.000 0.757 277 L CB -0.506 41.579 42.059 0.043 0.000 0.899 277 L HN 0.552 nan 8.230 nan 0.000 0.434 278 T N -4.114 110.483 114.554 0.071 0.000 3.118 278 T HA -0.075 4.283 4.350 0.014 0.000 0.260 278 T C 1.478 176.231 174.700 0.088 0.000 1.139 278 T CA 0.605 62.746 62.100 0.067 0.000 1.085 278 T CB -0.010 68.888 68.868 0.050 0.000 0.934 278 T HN 0.305 nan 8.240 nan 0.000 0.518 279 K N -0.097 120.370 120.400 0.111 0.000 2.438 279 K HA 0.246 4.574 4.320 0.014 0.000 0.206 279 K C 0.689 177.401 176.600 0.187 0.000 1.081 279 K CA -0.409 55.959 56.287 0.135 0.000 1.053 279 K CB 0.831 33.396 32.500 0.109 0.000 0.908 279 K HN 0.202 nan 8.250 nan 0.000 0.556 280 R N 1.502 122.120 120.500 0.197 0.000 2.267 280 R HA 0.104 4.452 4.340 0.014 0.000 0.319 280 R C -0.648 175.836 176.300 0.306 0.000 1.067 280 R CA -0.433 55.815 56.100 0.246 0.000 0.936 280 R CB 0.241 30.703 30.300 0.269 0.000 1.006 280 R HN -0.238 nan 8.270 nan 0.000 0.452 281 F N 2.984 122.956 119.950 0.037 0.000 2.629 281 F HA 0.056 4.592 4.527 0.014 0.000 0.377 281 F C 1.746 177.414 175.800 -0.220 0.000 1.101 281 F CA 1.703 59.665 58.000 -0.063 0.000 1.301 281 F CB 0.680 39.653 39.000 -0.046 0.000 1.062 281 F HN 0.911 nan 8.300 nan 0.000 0.583 282 G N 2.845 111.438 108.800 -0.345 0.000 2.234 282 G HA2 -0.362 3.607 3.960 0.014 0.000 0.235 282 G HA3 -0.362 3.607 3.960 0.014 0.000 0.235 282 G C 0.946 175.709 174.900 -0.229 0.000 0.997 282 G CA 0.392 45.008 45.100 -0.806 0.000 0.623 282 G HN 0.633 nan 8.290 nan 0.000 0.514 283 N N -0.044 118.644 118.700 -0.021 0.000 2.187 283 N HA 0.405 5.153 4.740 0.014 0.000 0.212 283 N C 0.977 176.506 175.510 0.031 0.000 1.152 283 N CA -0.052 53.040 53.050 0.070 0.000 0.872 283 N CB 0.108 38.678 38.487 0.138 0.000 1.025 283 N HN 0.529 nan 8.380 nan 0.000 0.514 284 L N 0.479 121.692 121.223 -0.017 0.000 2.569 284 L HA 0.285 4.634 4.340 0.014 0.000 0.247 284 L C 1.874 178.718 176.870 -0.044 0.000 1.135 284 L CA -0.647 54.181 54.840 -0.020 0.000 0.812 284 L CB 0.460 42.499 42.059 -0.033 0.000 1.431 284 L HN 0.070 nan 8.230 nan 0.000 0.499 285 K N -0.463 119.914 120.400 -0.037 0.000 2.063 285 K HA -0.162 4.167 4.320 0.014 0.000 0.208 285 K C 0.995 177.559 176.600 -0.062 0.000 1.048 285 K CA 1.899 58.164 56.287 -0.037 0.000 0.928 285 K CB -0.242 32.242 32.500 -0.027 0.000 0.713 285 K HN 0.438 nan 8.250 nan 0.000 0.442 286 N N 1.118 119.759 118.700 -0.098 0.000 2.383 286 N HA 0.060 4.808 4.740 0.014 0.000 0.192 286 N C 0.873 176.286 175.510 -0.162 0.000 1.141 286 N CA 0.854 53.828 53.050 -0.125 0.000 0.851 286 N CB 0.511 38.909 38.487 -0.147 0.000 0.976 286 N HN 0.531 nan 8.380 nan 0.000 0.465 287 G N 1.057 109.766 108.800 -0.153 0.000 2.634 287 G HA2 -0.389 3.580 3.960 0.014 0.000 0.309 287 G HA3 -0.389 3.580 3.960 0.014 0.000 0.309 287 G C 1.060 175.781 174.900 -0.299 0.000 1.265 287 G CA 0.461 45.465 45.100 -0.160 0.000 0.998 287 G HN 0.221 nan 8.290 nan 0.000 0.551 288 V N 1.617 121.369 119.914 -0.269 0.000 2.720 288 V HA -0.141 3.988 4.120 0.014 0.000 0.256 288 V C 2.576 178.431 176.094 -0.398 0.000 1.082 288 V CA 2.892 64.946 62.300 -0.410 0.000 1.101 288 V CB -0.682 31.029 31.823 -0.187 0.000 0.693 288 V HN 0.631 nan 8.190 nan 0.000 0.479 289 N N 0.544 119.058 118.700 -0.309 0.000 2.244 289 N HA -0.131 4.618 4.740 0.014 0.000 0.183 289 N C 1.455 176.792 175.510 -0.289 0.000 1.016 289 N CA 1.582 54.463 53.050 -0.282 0.000 0.866 289 N CB -0.431 37.936 38.487 -0.201 0.000 0.980 289 N HN 0.554 nan 8.380 nan 0.000 0.430 290 D N 0.644 120.800 120.400 -0.408 0.000 2.221 290 D HA -0.071 4.577 4.640 0.014 0.000 0.204 290 D C 1.966 178.026 176.300 -0.400 0.000 0.982 290 D CA 0.568 54.200 54.000 -0.612 0.000 0.857 290 D CB 0.078 40.122 40.800 -1.261 0.000 0.934 290 D HN 0.360 nan 8.370 nan 0.000 0.475 291 I N 0.587 120.996 120.570 -0.268 0.000 2.296 291 I HA -0.160 4.019 4.170 0.014 0.000 0.242 291 I C 2.246 178.447 176.117 0.139 0.000 1.087 291 I CA 0.748 62.088 61.300 0.067 0.000 1.393 291 I CB -0.016 37.924 38.000 -0.100 0.000 1.093 291 I HN -0.188 nan 8.210 nan 0.000 0.421 292 K N 0.760 121.024 120.400 -0.226 0.000 2.209 292 K HA -0.117 4.211 4.320 0.014 0.000 0.204 292 K C 1.300 177.992 176.600 0.154 0.000 1.048 292 K CA 1.154 57.230 56.287 -0.352 0.000 0.940 292 K CB -0.138 31.752 32.500 -1.015 0.000 0.729 292 K HN 0.248 nan 8.250 nan 0.000 0.451 293 N N -0.044 118.718 118.700 0.104 0.000 2.336 293 N HA -0.071 4.677 4.740 0.014 0.000 0.189 293 N C -0.024 175.636 175.510 0.250 0.000 1.113 293 N CA 0.222 53.365 53.050 0.156 0.000 0.858 293 N CB 0.005 38.511 38.487 0.031 0.000 0.970 293 N HN 0.229 nan 8.380 nan 0.000 0.471 294 H N 1.883 121.143 119.070 0.317 0.000 2.815 294 H HA 0.054 4.619 4.556 0.014 0.000 0.350 294 H C 0.919 176.444 175.328 0.329 0.000 1.080 294 H CA 0.704 56.971 56.048 0.365 0.000 1.433 294 H CB 1.050 31.114 29.762 0.503 0.000 1.432 294 H HN -0.045 nan 8.280 nan 0.000 0.592 295 K N 2.970 123.304 120.400 -0.110 0.000 2.127 295 K HA -0.238 4.091 4.320 0.014 0.000 0.208 295 K C 1.902 178.666 176.600 0.274 0.000 1.047 295 K CA 1.728 58.052 56.287 0.062 0.000 0.927 295 K CB -0.158 32.301 32.500 -0.070 0.000 0.716 295 K HN 0.623 nan 8.250 nan 0.000 0.450 296 W N 0.373 121.884 121.300 0.352 0.000 2.392 296 W HA -0.137 4.531 4.660 0.013 0.000 0.279 296 W C 0.923 177.344 176.519 -0.164 0.000 1.225 296 W CA 1.161 58.503 57.345 -0.005 0.000 1.233 296 W CB -0.072 29.251 29.460 -0.229 0.000 1.122 296 W HN -0.062 nan 8.180 nan 0.000 0.561 297 F N -0.144 119.952 119.950 0.243 0.000 2.660 297 F HA 0.298 4.833 4.527 0.014 0.000 0.302 297 F C 2.031 177.841 175.800 0.017 0.000 1.103 297 F CA 0.353 58.390 58.000 0.062 0.000 1.340 297 F CB -0.997 38.234 39.000 0.385 0.000 1.048 297 F HN -0.086 nan 8.300 nan 0.000 0.551 298 A N 0.032 122.937 122.820 0.143 0.000 1.940 298 A HA -0.234 4.094 4.320 0.014 0.000 0.219 298 A C 2.285 179.875 177.584 0.009 0.000 1.176 298 A CA 2.357 54.447 52.037 0.089 0.000 0.631 298 A CB -1.204 17.824 19.000 0.046 0.000 0.814 298 A HN 0.367 nan 8.150 nan 0.000 0.446 299 T N -3.156 111.353 114.554 -0.074 0.000 3.194 299 T HA 0.139 4.497 4.350 0.014 0.000 0.251 299 T C 0.427 175.030 174.700 -0.162 0.000 1.132 299 T CA 0.683 62.714 62.100 -0.114 0.000 1.028 299 T CB -0.616 68.160 68.868 -0.152 0.000 0.976 299 T HN 0.191 nan 8.240 nan 0.000 0.535 300 T N 3.375 117.809 114.554 -0.200 0.000 2.729 300 T HA 0.221 4.579 4.350 0.014 0.000 0.296 300 T C -0.443 173.990 174.700 -0.446 0.000 0.928 300 T CA -0.513 61.334 62.100 -0.422 0.000 1.045 300 T CB 0.982 69.405 68.868 -0.741 0.000 0.902 300 T HN 0.203 nan 8.240 nan 0.000 0.500 301 D N 2.451 122.668 120.400 -0.305 0.000 2.422 301 D HA 0.106 4.754 4.640 0.014 0.000 0.227 301 D C 0.314 176.521 176.300 -0.154 0.000 1.190 301 D CA -0.653 53.256 54.000 -0.153 0.000 0.905 301 D CB 0.329 41.094 40.800 -0.058 0.000 1.034 301 D HN 0.603 nan 8.370 nan 0.000 0.507 302 W N 2.922 124.232 121.300 0.018 0.000 2.363 302 W HA -0.129 4.539 4.660 0.014 0.000 0.296 302 W C 1.939 178.493 176.519 0.058 0.000 1.212 302 W CA -0.076 57.280 57.345 0.018 0.000 1.260 302 W CB -0.171 29.280 29.460 -0.015 0.000 1.131 302 W HN 0.435 nan 8.180 nan 0.000 0.530 303 I N 0.408 121.117 120.570 0.233 0.000 2.233 303 I HA -0.215 3.963 4.170 0.014 0.000 0.243 303 I C 2.585 178.800 176.117 0.164 0.000 1.093 303 I CA 1.749 63.148 61.300 0.165 0.000 1.380 303 I CB -1.418 36.638 38.000 0.093 0.000 1.067 303 I HN -0.048 nan 8.210 nan 0.000 0.413 304 A N 0.752 123.637 122.820 0.107 0.000 1.940 304 A HA -0.173 4.156 4.320 0.014 0.000 0.219 304 A C 2.312 179.978 177.584 0.137 0.000 1.176 304 A CA 1.463 53.554 52.037 0.090 0.000 0.631 304 A CB -0.762 18.268 19.000 0.050 0.000 0.814 304 A HN 0.315 nan 8.150 nan 0.000 0.446 305 I N -1.550 119.105 120.570 0.141 0.000 2.127 305 I HA -0.263 3.915 4.170 0.014 0.000 0.241 305 I C 2.431 178.767 176.117 0.365 0.000 1.075 305 I CA 1.963 63.383 61.300 0.200 0.000 1.334 305 I CB -1.539 36.467 38.000 0.010 0.000 1.040 305 I HN 0.597 nan 8.210 nan 0.000 0.405 306 Y N 2.003 122.437 120.300 0.225 0.000 2.151 306 Y HA -0.283 4.276 4.550 0.015 0.000 0.284 306 Y C 2.559 178.387 175.900 -0.119 0.000 1.166 306 Y CA 1.859 60.012 58.100 0.088 0.000 1.163 306 Y CB -0.269 38.156 38.460 -0.059 0.000 0.974 306 Y HN 0.273 nan 8.280 nan 0.000 0.511 307 Q N 0.232 119.994 119.800 -0.064 0.000 2.444 307 Q HA 0.035 4.383 4.340 0.014 0.000 0.206 307 Q C 0.029 175.897 176.000 -0.220 0.000 0.948 307 Q CA 0.335 56.029 55.803 -0.183 0.000 0.946 307 Q CB 0.109 28.841 28.738 -0.009 0.000 1.027 307 Q HN 0.424 nan 8.270 nan 0.000 0.513 308 R N -0.378 120.013 120.500 -0.181 0.000 3.525 308 R HA -0.222 4.126 4.340 0.014 0.000 0.276 308 R C 0.239 176.484 176.300 -0.091 0.000 1.116 308 R CA 0.697 56.584 56.100 -0.356 0.000 0.745 308 R CB -1.325 28.549 30.300 -0.711 0.000 1.185 308 R HN 0.193 nan 8.270 nan 0.000 0.454 309 K N -0.037 120.403 120.400 0.066 0.000 2.367 309 K HA 0.140 4.468 4.320 0.014 0.000 0.194 309 K C 0.446 177.123 176.600 0.128 0.000 1.027 309 K CA 0.175 56.503 56.287 0.068 0.000 1.075 309 K CB 0.864 33.381 32.500 0.028 0.000 0.845 309 K HN -0.047 nan 8.250 nan 0.000 0.529 310 V N 2.455 122.519 119.914 0.251 0.000 2.614 310 V HA 0.023 4.152 4.120 0.014 0.000 0.291 310 V C 0.357 176.541 176.094 0.150 0.000 1.049 310 V CA -0.512 61.901 62.300 0.188 0.000 1.038 310 V CB 1.178 33.141 31.823 0.232 0.000 0.980 310 V HN 0.213 nan 8.190 nan 0.000 0.481 311 E N 3.084 123.257 120.200 -0.046 0.000 2.344 311 E HA 0.416 4.775 4.350 0.014 0.000 0.270 311 E C 0.173 176.494 176.600 -0.465 0.000 1.021 311 E CA -0.394 55.911 56.400 -0.157 0.000 0.887 311 E CB 0.908 30.510 29.700 -0.164 0.000 0.997 311 E HN 0.871 nan 8.360 nan 0.000 0.429 312 A N 5.282 127.781 122.820 -0.535 0.000 2.386 312 A HA 0.244 4.573 4.320 0.014 0.000 0.248 312 A C -1.716 175.367 177.584 -0.835 0.000 1.082 312 A CA -1.128 50.290 52.037 -1.031 0.000 0.789 312 A CB 0.120 18.771 19.000 -0.581 0.000 1.025 312 A HN 0.675 nan 8.150 nan 0.000 0.490 313 P HA 0.101 nan 4.420 nan 0.000 0.222 313 P C -0.180 176.867 177.300 -0.423 0.000 1.153 313 P CA 1.050 63.674 63.100 -0.793 0.000 0.798 313 P CB -0.030 30.901 31.700 -1.282 0.000 0.796 314 F N -2.679 116.948 119.950 -0.539 0.000 2.703 314 F HA 0.514 5.048 4.527 0.013 0.000 0.308 314 F C -1.853 173.827 175.800 -0.199 0.000 1.126 314 F CA -1.637 56.179 58.000 -0.307 0.000 0.959 314 F CB 0.876 39.732 39.000 -0.241 0.000 1.297 314 F HN -0.455 nan 8.300 nan 0.000 0.441 315 I N 3.158 123.463 120.570 -0.442 0.000 2.336 315 I HA 0.415 4.593 4.170 0.014 0.000 0.292 315 I C -2.361 173.444 176.117 -0.520 0.000 0.991 315 I CA -2.653 58.357 61.300 -0.483 0.000 1.227 315 I CB 0.860 38.735 38.000 -0.208 0.000 1.366 315 I HN 0.441 nan 8.210 nan 0.000 0.466 316 P HA 0.277 nan 4.420 nan 0.000 0.271 316 P C -0.341 176.947 177.300 -0.020 0.000 1.218 316 P CA -0.349 62.608 63.100 -0.239 0.000 0.780 316 P CB 0.967 32.551 31.700 -0.193 0.000 0.901 336 R N 2.693 123.216 120.500 0.039 0.000 2.438 336 R HA 0.747 5.095 4.340 0.014 0.000 0.287 336 R C -0.654 175.673 176.300 0.046 0.000 1.077 336 R CA -0.162 55.960 56.100 0.037 0.000 1.034 336 R CB 1.458 31.772 30.300 0.024 0.000 0.993 336 R HN 0.324 nan 8.270 nan 0.000 0.459 340 N N 3.264 121.981 118.700 0.028 0.000 2.321 340 N HA 0.302 5.050 4.740 0.014 0.000 0.299 340 N C -1.014 174.515 175.510 0.032 0.000 1.048 340 N CA -0.340 52.727 53.050 0.028 0.000 0.836 340 N CB 2.414 40.915 38.487 0.023 0.000 1.269 340 N HN 0.297 nan 8.380 nan 0.000 0.486 341 E N 1.915 122.137 120.200 0.036 0.000 2.299 341 E HA 0.006 4.364 4.350 0.014 0.000 0.272 341 E C -0.651 175.973 176.600 0.041 0.000 1.043 341 E CA -0.196 56.229 56.400 0.042 0.000 0.895 341 E CB 0.397 30.126 29.700 0.048 0.000 1.011 341 E HN 0.131 nan 8.360 nan 0.000 0.432 342 K N 3.348 123.773 120.400 0.041 0.000 2.130 342 K HA 0.220 4.548 4.320 0.014 0.000 0.268 342 K C -0.042 176.611 176.600 0.088 0.000 0.983 342 K CA -0.627 55.689 56.287 0.049 0.000 0.893 342 K CB 1.263 33.782 32.500 0.032 0.000 1.066 342 K HN 0.762 nan 8.250 nan 0.000 0.450 343 C N 1.829 121.185 119.300 0.094 0.000 4.235 343 C HA -0.131 4.337 4.460 0.014 0.000 0.301 343 C C 1.929 177.015 174.990 0.160 0.000 1.409 343 C CA 0.575 59.674 59.018 0.135 0.000 2.024 343 C CB -2.473 25.442 27.740 0.291 0.000 1.286 343 C HN 1.071 nan 8.230 nan 0.000 0.746 344 G N 0.447 109.306 108.800 0.097 0.000 2.446 344 G HA2 -0.267 3.701 3.960 0.014 0.000 0.217 344 G HA3 -0.267 3.701 3.960 0.014 0.000 0.217 344 G C 1.416 176.354 174.900 0.064 0.000 1.168 344 G CA 1.312 46.467 45.100 0.093 0.000 0.771 344 G HN 0.723 nan 8.290 nan 0.000 0.551 345 K N 0.237 120.644 120.400 0.012 0.000 2.026 345 K HA -0.100 4.228 4.320 0.014 0.000 0.208 345 K C 2.493 179.038 176.600 -0.092 0.000 1.048 345 K CA 1.568 57.839 56.287 -0.027 0.000 0.929 345 K CB -0.104 32.372 32.500 -0.041 0.000 0.713 345 K HN 0.237 nan 8.250 nan 0.000 0.439 346 E N -0.280 119.805 120.200 -0.191 0.000 2.085 346 E HA -0.163 4.195 4.350 0.014 0.000 0.194 346 E C 0.996 177.224 176.600 -0.620 0.000 0.994 346 E CA 1.472 57.583 56.400 -0.482 0.000 0.801 346 E CB -0.038 29.220 29.700 -0.736 0.000 0.743 346 E HN 0.313 nan 8.360 nan 0.000 0.453 347 F N -0.110 119.841 119.950 0.003 0.000 2.684 347 F HA 0.196 4.733 4.527 0.017 0.000 0.298 347 F C 1.762 177.612 175.800 0.084 0.000 1.120 347 F CA -0.026 57.995 58.000 0.035 0.000 1.332 347 F CB -0.122 38.852 39.000 -0.044 0.000 0.986 347 F HN -0.061 nan 8.300 nan 0.000 0.524 348 S N 0.496 116.279 115.700 0.139 0.000 2.387 348 S HA -0.306 4.172 4.470 0.014 0.000 0.230 348 S C 1.800 176.479 174.600 0.131 0.000 1.035 348 S CA 1.791 60.061 58.200 0.117 0.000 1.014 348 S CB -0.646 62.586 63.200 0.053 0.000 0.836 348 S HN 0.704 nan 8.310 nan 0.000 0.466 349 E N -0.166 120.107 120.200 0.122 0.000 2.427 349 E HA 0.102 4.461 4.350 0.014 0.000 0.196 349 E C 0.735 177.415 176.600 0.134 0.000 1.028 349 E CA -0.352 56.099 56.400 0.085 0.000 0.864 349 E CB -0.324 29.390 29.700 0.025 0.000 0.813 349 E HN 0.604 nan 8.360 nan 0.000 0.514 350 F N 0.000 120.008 119.950 0.097 0.000 2.286 350 F HA 0.000 4.536 4.527 0.015 0.000 0.279 350 F CA 0.000 58.062 58.000 0.103 0.000 1.383 350 F CB 0.000 39.089 39.000 0.148 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574