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 1xyg_1_B DATA FIRST_RESID 15 DATA SEQUENCE KDIRIGLLGA SGYTGAEIVR LLANHPHFQV TLMTADRKAG QSMESVFPHL DATA SEQUENCE RAQKLPTLVS VKDADFSTVD AVFCCLPHGT TQEIIKELPT ALKIVDLSAD DATA SEQUENCE FRLRNIAEYE EWYGQPHKAV ELQKEVVYGL TEILREDIKK ARLVANPGCY DATA SEQUENCE PTTIQLPLVP LLKANLIKHE NIIIDAKSGV SGAGRGAKEA NLYSEIAEGI DATA SEQUENCE SSYGVTRHRH VPEIEQGLSD VAQSKVTVSF TPHLMPMIRG MQSTIYVEMA DATA SEQUENCE PGVRTEDLHQ QLKTSYEDEE FVKVLDEGVV PRTHNVRGSN YCHMSVFPDR DATA SEQUENCE IPGRAIIISV IDNLVKGASG QALQNLNIML GYPETTGLLH QPLFP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.681 176.600 0.135 0.000 0.988 15 K CA 0.000 56.360 56.287 0.122 0.000 0.838 15 K CB 0.000 32.580 32.500 0.133 0.000 1.064 16 D N 0.477 120.993 120.400 0.193 0.000 2.092 16 D HA -0.096 4.557 4.640 0.021 0.000 0.193 16 D C 0.726 177.107 176.300 0.136 0.000 0.994 16 D CA 1.534 55.641 54.000 0.179 0.000 0.828 16 D CB 0.155 41.106 40.800 0.252 0.000 0.963 16 D HN 0.204 nan 8.370 nan 0.000 0.450 17 I N 1.338 121.994 120.570 0.144 0.000 2.385 17 I HA 0.208 4.390 4.170 0.021 0.000 0.294 17 I C 0.569 176.674 176.117 -0.020 0.000 0.988 17 I CA -0.377 60.931 61.300 0.013 0.000 1.265 17 I CB 1.181 39.079 38.000 -0.170 0.000 1.388 17 I HN -0.250 nan 8.210 nan 0.000 0.480 18 R N 5.820 126.287 120.500 -0.055 0.000 2.294 18 R HA 0.603 4.955 4.340 0.021 0.000 0.319 18 R C -0.741 175.509 176.300 -0.082 0.000 0.984 18 R CA -0.748 55.328 56.100 -0.039 0.000 0.861 18 R CB 1.735 32.023 30.300 -0.020 0.000 1.104 18 R HN 0.380 nan 8.270 nan 0.000 0.451 19 I N 1.763 122.306 120.570 -0.045 0.000 2.412 19 I HA 0.365 4.548 4.170 0.021 0.000 0.296 19 I C 0.735 176.868 176.117 0.028 0.000 0.987 19 I CA -0.558 60.720 61.300 -0.036 0.000 1.180 19 I CB 1.634 39.661 38.000 0.045 0.000 1.340 19 I HN 0.687 nan 8.210 nan 0.000 0.455 20 G N 5.702 114.527 108.800 0.041 0.000 2.416 20 G HA2 0.578 4.550 3.960 0.021 0.000 0.324 20 G HA3 0.578 4.550 3.960 0.021 0.000 0.324 20 G C -1.481 173.513 174.900 0.157 0.000 1.194 20 G CA -0.346 44.811 45.100 0.094 0.000 0.922 20 G HN 0.404 nan 8.290 nan 0.000 0.467 21 L N 2.920 124.235 121.223 0.155 0.000 2.316 21 L HA 0.598 4.951 4.340 0.021 0.000 0.280 21 L C -1.087 175.878 176.870 0.158 0.000 1.006 21 L CA -0.893 54.054 54.840 0.179 0.000 0.836 21 L CB 1.439 43.581 42.059 0.138 0.000 1.221 21 L HN 0.288 nan 8.230 nan 0.000 0.418 22 L N 6.113 127.442 121.223 0.176 0.000 2.261 22 L HA 0.690 5.042 4.340 0.021 0.000 0.289 22 L C 0.802 177.746 176.870 0.124 0.000 1.059 22 L CA 0.209 55.147 54.840 0.162 0.000 0.816 22 L CB 0.980 43.142 42.059 0.172 0.000 1.191 22 L HN 0.825 nan 8.230 nan 0.000 0.431 23 G N 2.861 111.724 108.800 0.105 0.000 2.871 23 G HA2 0.000 3.972 3.960 0.021 0.000 0.262 23 G HA3 0.000 3.972 3.960 0.021 0.000 0.262 23 G C 0.478 175.435 174.900 0.095 0.000 1.126 23 G CA -0.070 45.083 45.100 0.090 0.000 1.130 23 G HN 0.915 nan 8.290 nan 0.000 0.549 24 A N 0.296 123.176 122.820 0.100 0.000 2.238 24 A HA 0.514 4.846 4.320 0.021 0.000 0.210 24 A C 2.301 180.006 177.584 0.202 0.000 1.179 24 A CA 1.617 53.726 52.037 0.120 0.000 0.827 24 A CB -0.129 18.934 19.000 0.105 0.000 0.856 24 A HN 1.838 nan 8.150 nan 0.000 0.488 25 S N -0.769 115.035 115.700 0.174 0.000 2.603 25 S HA 0.312 4.795 4.470 0.021 0.000 0.220 25 S C 1.036 175.801 174.600 0.274 0.000 0.967 25 S CA 0.265 58.590 58.200 0.208 0.000 0.920 25 S CB -0.235 62.989 63.200 0.040 0.000 0.773 25 S HN 0.554 nan 8.310 nan 0.000 0.529 26 G N -0.300 108.630 108.800 0.216 0.000 2.531 26 G HA2 0.491 4.464 3.960 0.021 0.000 0.313 26 G HA3 0.491 4.464 3.960 0.021 0.000 0.313 26 G C 0.007 175.020 174.900 0.188 0.000 1.238 26 G CA -0.748 44.424 45.100 0.120 0.000 0.994 26 G HN 0.120 nan 8.290 nan 0.000 0.493 27 Y N 0.022 120.407 120.300 0.143 0.000 2.224 27 Y HA -0.144 4.416 4.550 0.017 0.000 0.289 27 Y C 3.312 179.160 175.900 -0.087 0.000 1.146 27 Y CA 1.739 59.836 58.100 -0.005 0.000 1.182 27 Y CB -1.010 37.457 38.460 0.012 0.000 0.983 27 Y HN 0.558 nan 8.280 nan 0.000 0.524 28 T N -3.240 111.385 114.554 0.117 0.000 2.867 28 T HA -0.078 4.284 4.350 0.021 0.000 0.268 28 T C 2.350 177.027 174.700 -0.038 0.000 1.057 28 T CA 1.180 63.290 62.100 0.018 0.000 1.136 28 T CB -0.987 67.898 68.868 0.028 0.000 0.874 28 T HN 0.331 nan 8.240 nan 0.000 0.466 29 G N 1.277 110.076 108.800 -0.002 0.000 2.402 29 G HA2 0.115 4.087 3.960 0.021 0.000 0.216 29 G HA3 0.115 4.087 3.960 0.021 0.000 0.216 29 G C 1.933 176.778 174.900 -0.092 0.000 1.162 29 G CA 0.714 45.804 45.100 -0.017 0.000 0.777 29 G HN 0.716 nan 8.290 nan 0.000 0.539 30 A N 0.670 123.375 122.820 -0.192 0.000 1.902 30 A HA -0.030 4.303 4.320 0.021 0.000 0.217 30 A C 2.234 179.692 177.584 -0.209 0.000 1.181 30 A CA 1.932 53.748 52.037 -0.370 0.000 0.623 30 A CB -0.316 18.159 19.000 -0.876 0.000 0.818 30 A HN 0.280 nan 8.150 nan 0.000 0.443 31 E N -0.076 120.019 120.200 -0.174 0.000 2.077 31 E HA -0.149 4.213 4.350 0.021 0.000 0.193 31 E C 2.054 178.541 176.600 -0.188 0.000 0.989 31 E CA 0.833 57.132 56.400 -0.169 0.000 0.800 31 E CB -0.353 29.251 29.700 -0.160 0.000 0.746 31 E HN 0.551 nan 8.360 nan 0.000 0.452 32 I N 0.768 121.210 120.570 -0.213 0.000 2.127 32 I HA -0.230 3.953 4.170 0.021 0.000 0.241 32 I C 2.531 178.541 176.117 -0.178 0.000 1.075 32 I CA 0.897 62.022 61.300 -0.291 0.000 1.334 32 I CB -1.202 36.583 38.000 -0.358 0.000 1.040 32 I HN -0.049 nan 8.210 nan 0.000 0.405 33 V N 0.938 120.779 119.914 -0.122 0.000 2.332 33 V HA -0.275 3.858 4.120 0.021 0.000 0.248 33 V C 2.763 178.821 176.094 -0.060 0.000 1.055 33 V CA 1.977 64.235 62.300 -0.071 0.000 1.038 33 V CB -0.824 30.958 31.823 -0.068 0.000 0.651 33 V HN 0.413 nan 8.190 nan 0.000 0.450 34 R N -0.150 120.303 120.500 -0.079 0.000 2.073 34 R HA -0.122 4.231 4.340 0.021 0.000 0.234 34 R C 2.319 178.596 176.300 -0.037 0.000 1.134 34 R CA 1.628 57.697 56.100 -0.052 0.000 0.952 34 R CB -0.285 29.977 30.300 -0.062 0.000 0.850 34 R HN 0.444 nan 8.270 nan 0.000 0.433 35 L N 0.675 121.847 121.223 -0.086 0.000 2.046 35 L HA -0.184 4.168 4.340 0.021 0.000 0.208 35 L C 2.402 179.325 176.870 0.087 0.000 1.077 35 L CA 1.138 55.958 54.840 -0.035 0.000 0.747 35 L CB -0.336 41.658 42.059 -0.108 0.000 0.896 35 L HN 0.299 nan 8.230 nan 0.000 0.432 36 L N -0.644 120.608 121.223 0.049 0.000 2.291 36 L HA -0.107 4.245 4.340 0.021 0.000 0.214 36 L C 2.840 179.770 176.870 0.100 0.000 1.120 36 L CA 0.518 55.419 54.840 0.103 0.000 0.799 36 L CB -0.700 41.406 42.059 0.079 0.000 0.925 36 L HN 0.232 nan 8.230 nan 0.000 0.446 37 A N 0.716 123.575 122.820 0.065 0.000 1.903 37 A HA -0.233 4.100 4.320 0.021 0.000 0.219 37 A C 1.712 179.326 177.584 0.050 0.000 1.191 37 A CA 2.070 54.137 52.037 0.049 0.000 0.638 37 A CB -0.400 18.622 19.000 0.037 0.000 0.823 37 A HN 0.489 nan 8.150 nan 0.000 0.451 38 N N -0.970 117.766 118.700 0.060 0.000 2.238 38 N HA 0.037 4.789 4.740 0.021 0.000 0.222 38 N C -0.299 175.191 175.510 -0.033 0.000 1.133 38 N CA -0.098 52.955 53.050 0.005 0.000 0.854 38 N CB 0.045 38.518 38.487 -0.023 0.000 1.041 38 N HN 0.575 nan 8.380 nan 0.000 0.510 39 H N 3.201 122.219 119.070 -0.086 0.000 2.819 39 H HA 0.111 4.679 4.556 0.021 0.000 0.303 39 H C -1.401 173.783 175.328 -0.239 0.000 1.058 39 H CA -1.118 54.822 56.048 -0.181 0.000 1.471 39 H CB 1.589 31.246 29.762 -0.175 0.000 1.480 39 H HN 0.031 nan 8.280 nan 0.000 0.517 40 P HA -0.130 nan 4.420 nan 0.000 0.222 40 P C 0.490 177.512 177.300 -0.463 0.000 1.147 40 P CA 1.356 64.183 63.100 -0.456 0.000 0.790 40 P CB 0.593 31.876 31.700 -0.695 0.000 0.780 41 H N -2.811 116.355 119.070 0.161 0.000 3.205 41 H HA 0.242 4.811 4.556 0.021 0.000 0.252 41 H C 0.416 175.887 175.328 0.239 0.000 1.015 41 H CA -0.250 55.858 56.048 0.099 0.000 1.192 41 H CB 0.077 29.756 29.762 -0.138 0.000 1.474 41 H HN 0.067 nan 8.280 nan 0.000 0.484 42 F N 2.084 121.973 119.950 -0.102 0.000 2.404 42 F HA 0.469 5.008 4.527 0.020 0.000 0.339 42 F C 0.540 176.282 175.800 -0.097 0.000 1.105 42 F CA -1.278 56.566 58.000 -0.259 0.000 1.087 42 F CB 1.416 40.062 39.000 -0.590 0.000 1.143 42 F HN -0.047 nan 8.300 nan 0.000 0.491 43 Q N 1.901 121.783 119.800 0.137 0.000 2.305 43 Q HA 0.535 4.888 4.340 0.021 0.000 0.271 43 Q C -1.858 174.180 176.000 0.064 0.000 1.046 43 Q CA -0.632 55.225 55.803 0.089 0.000 0.798 43 Q CB 2.495 31.276 28.738 0.072 0.000 1.286 43 Q HN 0.468 nan 8.270 nan 0.000 0.435 44 V N 3.857 123.809 119.914 0.063 0.000 2.479 44 V HA 0.122 4.254 4.120 0.021 0.000 0.281 44 V C 1.065 177.178 176.094 0.033 0.000 1.031 44 V CA 1.029 63.362 62.300 0.054 0.000 1.038 44 V CB 0.769 32.624 31.823 0.054 0.000 0.981 44 V HN 1.042 nan 8.190 nan 0.000 0.478 45 T N 1.824 116.391 114.554 0.021 0.000 2.975 45 T HA 0.368 4.730 4.350 0.021 0.000 0.261 45 T C -0.222 174.472 174.700 -0.010 0.000 0.984 45 T CA -0.097 62.006 62.100 0.005 0.000 0.911 45 T CB 0.321 69.188 68.868 -0.002 0.000 1.127 45 T HN 0.314 nan 8.240 nan 0.000 0.514 46 L N 1.381 122.601 121.223 -0.005 0.000 2.505 46 L HA 0.759 5.112 4.340 0.021 0.000 0.266 46 L C -1.866 175.008 176.870 0.006 0.000 0.954 46 L CA -0.915 53.908 54.840 -0.027 0.000 0.852 46 L CB 2.110 44.123 42.059 -0.078 0.000 1.282 46 L HN 0.189 nan 8.230 nan 0.000 0.403 47 M N 3.757 123.359 119.600 0.004 0.000 2.393 47 M HA 0.576 5.069 4.480 0.021 0.000 0.299 47 M C -0.800 175.516 176.300 0.026 0.000 1.103 47 M CA -0.620 54.700 55.300 0.034 0.000 0.910 47 M CB 2.524 35.149 32.600 0.042 0.000 1.659 47 M HN 0.684 nan 8.290 nan 0.000 0.445 48 T N 0.011 114.596 114.554 0.052 0.000 2.792 48 T HA 0.873 5.235 4.350 0.021 0.000 0.280 48 T C -0.619 174.116 174.700 0.059 0.000 0.990 48 T CA -0.822 61.308 62.100 0.050 0.000 0.960 48 T CB 1.681 70.594 68.868 0.075 0.000 0.939 48 T HN 0.775 nan 8.240 nan 0.000 0.439 49 A N 3.028 125.873 122.820 0.042 0.000 2.684 49 A HA 0.533 4.866 4.320 0.021 0.000 0.289 49 A C 0.369 177.966 177.584 0.022 0.000 1.139 49 A CA -0.718 51.341 52.037 0.037 0.000 0.793 49 A CB 0.693 19.716 19.000 0.037 0.000 1.334 49 A HN 0.726 nan 8.150 nan 0.000 0.408 50 D N 1.244 121.658 120.400 0.023 0.000 2.081 50 D HA -0.134 4.518 4.640 0.021 0.000 0.194 50 D C 1.996 178.300 176.300 0.005 0.000 0.986 50 D CA 1.346 55.355 54.000 0.015 0.000 0.837 50 D CB 0.012 40.823 40.800 0.020 0.000 0.985 50 D HN 0.640 nan 8.370 nan 0.000 0.448 51 R N 0.447 120.948 120.500 0.002 0.000 2.113 51 R HA -0.122 4.230 4.340 0.021 0.000 0.244 51 R C 1.106 177.399 176.300 -0.012 0.000 1.142 51 R CA 1.161 57.256 56.100 -0.007 0.000 0.953 51 R CB -0.139 30.153 30.300 -0.013 0.000 0.860 51 R HN 0.159 nan 8.270 nan 0.000 0.438 52 K N 0.494 120.886 120.400 -0.014 0.000 2.994 52 K HA 0.259 4.591 4.320 0.021 0.000 0.231 52 K C -0.527 176.067 176.600 -0.009 0.000 1.174 52 K CA -0.459 55.816 56.287 -0.019 0.000 1.221 52 K CB 1.211 33.691 32.500 -0.033 0.000 1.166 52 K HN 0.129 nan 8.250 nan 0.000 0.453 53 A N -0.225 122.592 122.820 -0.005 0.000 2.351 53 A HA 0.567 4.899 4.320 0.021 0.000 0.257 53 A C 1.338 178.918 177.584 -0.007 0.000 1.087 53 A CA 0.529 52.564 52.037 -0.003 0.000 0.798 53 A CB 0.128 19.127 19.000 -0.002 0.000 1.033 53 A HN 0.583 nan 8.150 nan 0.000 0.488 54 G N -0.109 108.687 108.800 -0.007 0.000 2.320 54 G HA2 -0.252 3.720 3.960 0.021 0.000 0.242 54 G HA3 -0.252 3.720 3.960 0.021 0.000 0.242 54 G C 0.463 175.359 174.900 -0.007 0.000 1.033 54 G CA 0.729 45.824 45.100 -0.008 0.000 0.620 54 G HN 0.929 nan 8.290 nan 0.000 0.517 55 Q N 0.443 120.238 119.800 -0.008 0.000 2.407 55 Q HA 0.573 4.926 4.340 0.021 0.000 0.214 55 Q C 0.475 176.473 176.000 -0.003 0.000 1.043 55 Q CA 0.324 56.121 55.803 -0.009 0.000 0.983 55 Q CB 1.012 29.740 28.738 -0.016 0.000 1.211 55 Q HN 0.310 nan 8.270 nan 0.000 0.564 56 S N -0.240 115.458 115.700 -0.003 0.000 2.646 56 S HA 0.161 4.643 4.470 0.021 0.000 0.276 56 S C 0.598 175.206 174.600 0.013 0.000 1.222 56 S CA -0.569 57.633 58.200 0.004 0.000 1.014 56 S CB 0.911 64.113 63.200 0.003 0.000 0.991 56 S HN 0.672 nan 8.310 nan 0.000 0.533 57 M N 2.786 122.402 119.600 0.028 0.000 2.296 57 M HA 0.045 4.537 4.480 0.021 0.000 0.265 57 M C 1.520 177.858 176.300 0.062 0.000 1.064 57 M CA 1.721 57.058 55.300 0.062 0.000 1.109 57 M CB -0.759 31.880 32.600 0.065 0.000 1.396 57 M HN 0.842 nan 8.290 nan 0.000 0.430 58 E N -0.640 119.578 120.200 0.030 0.000 2.153 58 E HA -0.162 4.200 4.350 0.021 0.000 0.194 58 E C 1.945 178.555 176.600 0.017 0.000 0.988 58 E CA 1.490 57.906 56.400 0.026 0.000 0.811 58 E CB -0.231 29.477 29.700 0.012 0.000 0.746 58 E HN 0.750 nan 8.360 nan 0.000 0.466 59 S N 0.173 115.873 115.700 -0.001 0.000 2.402 59 S HA -0.095 4.387 4.470 0.021 0.000 0.229 59 S C 2.099 176.661 174.600 -0.063 0.000 1.021 59 S CA 0.937 59.123 58.200 -0.023 0.000 0.974 59 S CB -0.206 62.980 63.200 -0.025 0.000 0.800 59 S HN 0.047 nan 8.310 nan 0.000 0.484 60 V N -0.694 119.168 119.914 -0.086 0.000 2.426 60 V HA 0.297 4.430 4.120 0.021 0.000 0.242 60 V C 0.322 176.162 176.094 -0.423 0.000 1.036 60 V CA 0.777 62.922 62.300 -0.258 0.000 1.044 60 V CB -0.610 31.067 31.823 -0.243 0.000 0.688 60 V HN 0.494 nan 8.190 nan 0.000 0.462 61 F N 1.532 121.515 119.950 0.056 0.000 2.564 61 F HA 0.433 4.972 4.527 0.020 0.000 0.361 61 F C -1.545 174.285 175.800 0.049 0.000 1.161 61 F CA -2.599 55.477 58.000 0.127 0.000 1.198 61 F CB 1.142 40.225 39.000 0.139 0.000 1.424 61 F HN 0.035 nan 8.300 nan 0.000 0.517 62 P HA -0.245 nan 4.420 nan 0.000 0.223 62 P C 1.437 178.813 177.300 0.125 0.000 1.144 62 P CA 1.629 64.802 63.100 0.120 0.000 0.783 62 P CB -0.232 31.525 31.700 0.095 0.000 0.771 63 H N -0.329 118.819 119.070 0.129 0.000 2.545 63 H HA 0.059 4.628 4.556 0.021 0.000 0.282 63 H C 1.303 176.670 175.328 0.065 0.000 1.020 63 H CA 0.404 56.504 56.048 0.085 0.000 1.243 63 H CB -0.898 28.913 29.762 0.082 0.000 1.377 63 H HN 0.202 nan 8.280 nan 0.000 0.581 64 L N 1.672 122.642 121.223 -0.422 0.000 2.653 64 L HA 0.141 4.493 4.340 0.021 0.000 0.231 64 L C 2.297 179.099 176.870 -0.115 0.000 1.153 64 L CA 0.040 54.679 54.840 -0.335 0.000 0.933 64 L CB 0.018 41.863 42.059 -0.357 0.000 1.175 64 L HN 0.194 nan 8.230 nan 0.000 0.473 65 R N 0.867 121.335 120.500 -0.053 0.000 2.293 65 R HA -0.076 4.276 4.340 0.021 0.000 0.219 65 R C 1.881 178.174 176.300 -0.012 0.000 1.091 65 R CA 1.356 57.446 56.100 -0.017 0.000 1.004 65 R CB -0.467 29.836 30.300 0.005 0.000 0.865 65 R HN 0.190 nan 8.270 nan 0.000 0.469 66 A N 0.376 123.187 122.820 -0.014 0.000 2.119 66 A HA 0.013 4.345 4.320 0.021 0.000 0.216 66 A C 0.643 178.223 177.584 -0.007 0.000 1.152 66 A CA 0.431 52.466 52.037 -0.004 0.000 0.708 66 A CB -0.104 18.897 19.000 0.003 0.000 0.805 66 A HN 0.496 nan 8.150 nan 0.000 0.460 67 Q N -0.324 119.466 119.800 -0.017 0.000 2.230 67 Q HA 0.410 4.762 4.340 0.021 0.000 0.248 67 Q C -1.105 174.890 176.000 -0.007 0.000 0.915 67 Q CA -0.565 55.231 55.803 -0.012 0.000 0.900 67 Q CB 0.939 29.664 28.738 -0.021 0.000 1.229 67 Q HN -0.012 nan 8.270 nan 0.000 0.439 68 K N 2.380 122.779 120.400 -0.001 0.000 2.300 68 K HA 0.377 4.710 4.320 0.021 0.000 0.264 68 K C -0.972 175.631 176.600 0.004 0.000 1.083 68 K CA 0.074 56.362 56.287 0.002 0.000 0.958 68 K CB 0.286 32.788 32.500 0.004 0.000 1.318 68 K HN 0.384 nan 8.250 nan 0.000 0.448 69 L N 3.833 125.058 121.223 0.003 0.000 2.334 69 L HA 0.618 4.970 4.340 0.021 0.000 0.270 69 L C -1.613 175.261 176.870 0.006 0.000 1.018 69 L CA -2.125 52.719 54.840 0.007 0.000 0.811 69 L CB 1.202 43.266 42.059 0.008 0.000 1.271 69 L HN 0.473 nan 8.230 nan 0.000 0.443 70 P HA 0.130 nan 4.420 nan 0.000 0.274 70 P C -0.697 176.604 177.300 0.002 0.000 1.256 70 P CA -0.386 62.715 63.100 0.001 0.000 0.795 70 P CB 0.477 32.175 31.700 -0.004 0.000 1.038 71 T N 1.235 115.788 114.554 -0.003 0.000 2.884 71 T HA 0.214 4.577 4.350 0.021 0.000 0.298 71 T C 0.669 175.368 174.700 -0.002 0.000 0.998 71 T CA -0.385 61.714 62.100 -0.002 0.000 1.124 71 T CB -0.016 68.849 68.868 -0.005 0.000 0.931 71 T HN 0.196 nan 8.240 nan 0.000 0.531 72 L N 3.226 124.452 121.223 0.004 0.000 2.578 72 L HA 0.161 4.513 4.340 0.021 0.000 0.279 72 L C 0.198 177.066 176.870 -0.004 0.000 1.227 72 L CA -0.065 54.779 54.840 0.007 0.000 0.900 72 L CB -0.074 41.993 42.059 0.013 0.000 1.144 72 L HN 0.375 nan 8.230 nan 0.000 0.496 73 V N 1.906 121.815 119.914 -0.008 0.000 3.158 73 V HA 0.407 4.539 4.120 0.021 0.000 0.315 73 V C -0.036 176.053 176.094 -0.009 0.000 1.148 73 V CA -0.693 61.596 62.300 -0.019 0.000 1.042 73 V CB 2.108 33.903 31.823 -0.047 0.000 1.101 73 V HN 0.777 nan 8.190 nan 0.000 0.448 74 S N -0.379 115.314 115.700 -0.012 0.000 2.578 74 S HA 0.385 4.867 4.470 0.021 0.000 0.283 74 S C 0.897 175.504 174.600 0.011 0.000 1.195 74 S CA -0.503 57.700 58.200 0.006 0.000 1.050 74 S CB 1.589 64.792 63.200 0.005 0.000 1.012 74 S HN 0.444 nan 8.310 nan 0.000 0.511 75 V N 5.776 125.720 119.914 0.050 0.000 2.252 75 V HA -0.194 3.938 4.120 0.021 0.000 0.249 75 V C 2.296 178.446 176.094 0.093 0.000 1.056 75 V CA 1.956 64.321 62.300 0.108 0.000 1.022 75 V CB -0.716 31.194 31.823 0.144 0.000 0.641 75 V HN 0.876 nan 8.190 nan 0.000 0.445 76 K N -0.097 120.343 120.400 0.067 0.000 2.442 76 K HA -0.162 4.170 4.320 0.021 0.000 0.199 76 K C 0.978 177.592 176.600 0.023 0.000 1.044 76 K CA 1.264 57.583 56.287 0.054 0.000 0.941 76 K CB -0.154 32.368 32.500 0.037 0.000 0.759 76 K HN 0.538 nan 8.250 nan 0.000 0.472 77 D N -0.482 119.914 120.400 -0.006 0.000 2.469 77 D HA 0.097 4.749 4.640 0.021 0.000 0.213 77 D C -0.199 176.045 176.300 -0.095 0.000 1.135 77 D CA 0.059 54.037 54.000 -0.036 0.000 0.834 77 D CB 0.643 41.425 40.800 -0.030 0.000 1.009 77 D HN 0.080 nan 8.370 nan 0.000 0.507 78 A N 0.838 123.560 122.820 -0.162 0.000 2.327 78 A HA 0.276 4.608 4.320 0.021 0.000 0.283 78 A C -0.116 177.190 177.584 -0.464 0.000 1.127 78 A CA -0.367 51.446 52.037 -0.373 0.000 0.810 78 A CB 0.874 19.514 19.000 -0.600 0.000 1.066 78 A HN -0.104 nan 8.150 nan 0.000 0.492 79 D N 2.640 122.796 120.400 -0.406 0.000 2.473 79 D HA 0.288 4.941 4.640 0.021 0.000 0.226 79 D C -0.335 175.790 176.300 -0.291 0.000 1.089 79 D CA -0.323 53.526 54.000 -0.251 0.000 0.883 79 D CB 0.154 40.882 40.800 -0.121 0.000 1.029 79 D HN 0.361 nan 8.370 nan 0.000 0.517 80 F N 1.406 121.347 119.950 -0.014 0.000 2.771 80 F HA -0.089 4.450 4.527 0.020 0.000 0.299 80 F C 2.556 178.339 175.800 -0.027 0.000 1.177 80 F CA 0.272 58.259 58.000 -0.022 0.000 1.450 80 F CB -0.140 38.846 39.000 -0.024 0.000 1.114 80 F HN 0.314 nan 8.300 nan 0.000 0.587 81 S N -2.260 113.496 115.700 0.092 0.000 2.603 81 S HA -0.046 4.437 4.470 0.021 0.000 0.220 81 S C 1.612 176.223 174.600 0.019 0.000 0.967 81 S CA 0.749 58.980 58.200 0.052 0.000 0.920 81 S CB -0.642 62.578 63.200 0.034 0.000 0.773 81 S HN 0.242 nan 8.310 nan 0.000 0.529 82 T N 2.001 116.554 114.554 -0.001 0.000 3.067 82 T HA 0.244 4.606 4.350 0.021 0.000 0.257 82 T C 0.658 175.351 174.700 -0.012 0.000 1.105 82 T CA 0.627 62.716 62.100 -0.019 0.000 1.104 82 T CB 0.025 68.864 68.868 -0.049 0.000 0.925 82 T HN 0.556 nan 8.240 nan 0.000 0.498 83 V N -1.095 118.822 119.914 0.005 0.000 2.919 83 V HA 0.558 4.690 4.120 0.021 0.000 0.316 83 V C -0.024 176.059 176.094 -0.018 0.000 1.077 83 V CA -0.943 61.354 62.300 -0.005 0.000 0.977 83 V CB 2.108 33.938 31.823 0.011 0.000 1.039 83 V HN -0.098 nan 8.190 nan 0.000 0.441 84 D N 1.564 121.927 120.400 -0.062 0.000 2.277 84 D HA 0.375 5.027 4.640 0.021 0.000 0.209 84 D C 0.692 176.908 176.300 -0.140 0.000 0.970 84 D CA 1.631 55.578 54.000 -0.089 0.000 0.874 84 D CB 1.075 41.814 40.800 -0.101 0.000 0.982 84 D HN 0.926 nan 8.370 nan 0.000 0.504 85 A N 0.210 122.914 122.820 -0.193 0.000 2.587 85 A HA 0.604 4.936 4.320 0.021 0.000 0.293 85 A C -1.236 176.192 177.584 -0.259 0.000 1.087 85 A CA -0.519 51.352 52.037 -0.277 0.000 0.692 85 A CB 2.085 20.818 19.000 -0.446 0.000 1.291 85 A HN -0.088 nan 8.150 nan 0.000 0.407 86 V N 0.603 120.340 119.914 -0.296 0.000 2.789 86 V HA 0.605 4.737 4.120 0.021 0.000 0.311 86 V C -1.551 174.370 176.094 -0.288 0.000 1.073 86 V CA -0.360 61.825 62.300 -0.192 0.000 0.921 86 V CB 1.826 33.615 31.823 -0.056 0.000 1.009 86 V HN 0.726 nan 8.190 nan 0.000 0.426 87 F N 2.702 122.649 119.950 -0.004 0.000 2.426 87 F HA 0.520 5.060 4.527 0.022 0.000 0.348 87 F C 0.207 176.020 175.800 0.022 0.000 1.124 87 F CA -0.497 57.502 58.000 -0.001 0.000 1.008 87 F CB 1.456 40.456 39.000 0.001 0.000 1.139 87 F HN 0.484 nan 8.300 nan 0.000 0.452 88 C N 4.461 123.882 119.300 0.202 0.000 2.251 88 C HA 0.561 5.033 4.460 0.021 0.000 0.323 88 C C 0.321 175.392 174.990 0.135 0.000 1.241 88 C CA -0.473 58.630 59.018 0.142 0.000 1.601 88 C CB -1.325 26.473 27.740 0.096 0.000 2.251 88 C HN 0.965 nan 8.230 nan 0.000 0.488 89 C N 6.606 125.978 119.300 0.120 0.000 2.638 89 C HA 0.326 4.798 4.460 0.021 0.000 0.282 89 C C 0.540 175.584 174.990 0.090 0.000 1.473 89 C CA -0.634 58.443 59.018 0.098 0.000 1.781 89 C CB -2.328 25.461 27.740 0.081 0.000 2.780 89 C HN 0.829 nan 8.230 nan 0.000 0.531 90 L N 1.486 122.764 121.223 0.090 0.000 2.479 90 L HA 0.326 4.678 4.340 0.021 0.000 0.248 90 L C -2.015 174.901 176.870 0.076 0.000 1.205 90 L CA -1.305 53.581 54.840 0.076 0.000 0.817 90 L CB 0.072 42.172 42.059 0.069 0.000 1.162 90 L HN -0.035 nan 8.230 nan 0.000 0.486 91 P HA 0.042 nan 4.420 nan 0.000 0.275 91 P C -0.800 176.547 177.300 0.078 0.000 1.228 91 P CA -0.238 62.904 63.100 0.070 0.000 0.786 91 P CB 0.305 32.027 31.700 0.036 0.000 0.927 92 H N 1.576 120.668 119.070 0.036 0.000 2.871 92 H HA 0.111 4.679 4.556 0.020 0.000 0.355 92 H C 1.186 176.521 175.328 0.012 0.000 1.092 92 H CA 0.997 57.054 56.048 0.016 0.000 1.420 92 H CB -0.106 29.694 29.762 0.064 0.000 1.400 92 H HN 0.778 nan 8.280 nan 0.000 0.604 93 G N 3.046 111.677 108.800 -0.281 0.000 2.225 93 G HA2 -0.373 3.600 3.960 0.021 0.000 0.254 93 G HA3 -0.373 3.600 3.960 0.021 0.000 0.254 93 G C 0.952 175.762 174.900 -0.150 0.000 0.988 93 G CA 1.005 45.919 45.100 -0.309 0.000 0.625 93 G HN 0.960 nan 8.290 nan 0.000 0.527 94 T N -3.853 110.643 114.554 -0.095 0.000 3.003 94 T HA 0.331 4.693 4.350 0.021 0.000 0.261 94 T C 1.903 176.587 174.700 -0.028 0.000 1.003 94 T CA 1.583 63.654 62.100 -0.048 0.000 0.917 94 T CB 0.320 69.175 68.868 -0.022 0.000 1.084 94 T HN 0.155 nan 8.240 nan 0.000 0.522 95 T N 2.519 117.050 114.554 -0.040 0.000 2.770 95 T HA -0.015 4.348 4.350 0.021 0.000 0.258 95 T C 2.005 176.704 174.700 -0.002 0.000 1.039 95 T CA 1.179 63.276 62.100 -0.005 0.000 1.143 95 T CB -0.266 68.606 68.868 0.006 0.000 0.866 95 T HN 0.420 nan 8.240 nan 0.000 0.428 96 Q N 0.989 120.682 119.800 -0.180 0.000 2.045 96 Q HA -0.189 4.163 4.340 0.021 0.000 0.206 96 Q C 2.346 178.365 176.000 0.032 0.000 0.991 96 Q CA 1.612 57.301 55.803 -0.190 0.000 0.851 96 Q CB -0.203 28.241 28.738 -0.490 0.000 0.911 96 Q HN 0.589 nan 8.270 nan 0.000 0.418 97 E N 0.185 120.375 120.200 -0.017 0.000 2.150 97 E HA -0.118 4.245 4.350 0.021 0.000 0.193 97 E C 2.011 178.620 176.600 0.015 0.000 0.985 97 E CA 0.569 56.975 56.400 0.010 0.000 0.814 97 E CB 0.050 29.747 29.700 -0.004 0.000 0.752 97 E HN 0.368 nan 8.360 nan 0.000 0.466 98 I N 0.818 121.395 120.570 0.011 0.000 2.233 98 I HA -0.242 3.940 4.170 0.021 0.000 0.243 98 I C 2.283 178.371 176.117 -0.049 0.000 1.093 98 I CA 0.998 62.292 61.300 -0.011 0.000 1.380 98 I CB -0.168 37.833 38.000 0.001 0.000 1.067 98 I HN 0.131 nan 8.210 nan 0.000 0.413 99 I N 0.722 121.297 120.570 0.009 0.000 2.315 99 I HA -0.280 3.902 4.170 0.021 0.000 0.248 99 I C 2.574 178.664 176.117 -0.045 0.000 1.117 99 I CA 1.166 62.450 61.300 -0.027 0.000 1.404 99 I CB -0.375 37.676 38.000 0.085 0.000 1.071 99 I HN 0.202 nan 8.210 nan 0.000 0.419 100 K N 0.918 121.339 120.400 0.036 0.000 2.147 100 K HA -0.178 4.154 4.320 0.021 0.000 0.205 100 K C 1.573 178.157 176.600 -0.028 0.000 1.049 100 K CA 1.241 57.540 56.287 0.021 0.000 0.936 100 K CB 0.189 32.731 32.500 0.070 0.000 0.722 100 K HN 0.183 nan 8.250 nan 0.000 0.446 101 E N 0.488 120.662 120.200 -0.044 0.000 2.479 101 E HA 0.060 4.423 4.350 0.021 0.000 0.193 101 E C 0.204 176.742 176.600 -0.103 0.000 1.049 101 E CA 0.061 56.429 56.400 -0.053 0.000 0.870 101 E CB 0.141 29.824 29.700 -0.029 0.000 0.944 101 E HN 0.323 nan 8.360 nan 0.000 0.492 102 L N 3.583 124.698 121.223 -0.179 0.000 2.456 102 L HA 0.098 4.450 4.340 0.021 0.000 0.272 102 L C -1.705 175.069 176.870 -0.161 0.000 1.189 102 L CA -1.469 53.202 54.840 -0.282 0.000 0.846 102 L CB -0.088 41.735 42.059 -0.393 0.000 1.111 102 L HN -0.111 nan 8.230 nan 0.000 0.475 103 P HA -0.026 nan 4.420 nan 0.000 0.265 103 P C 0.346 177.605 177.300 -0.069 0.000 1.187 103 P CA -0.041 63.028 63.100 -0.052 0.000 0.766 103 P CB 0.578 32.280 31.700 0.003 0.000 0.820 104 T N 1.588 116.110 114.554 -0.053 0.000 2.929 104 T HA -0.083 4.279 4.350 0.021 0.000 0.271 104 T C 1.722 176.388 174.700 -0.056 0.000 1.085 104 T CA 1.578 63.643 62.100 -0.058 0.000 1.125 104 T CB -0.310 68.532 68.868 -0.044 0.000 0.874 104 T HN 0.566 nan 8.240 nan 0.000 0.494 105 A N 0.385 123.179 122.820 -0.044 0.000 2.206 105 A HA 0.275 4.608 4.320 0.021 0.000 0.211 105 A C 0.602 178.154 177.584 -0.054 0.000 1.158 105 A CA 0.270 52.283 52.037 -0.041 0.000 0.761 105 A CB -0.241 18.745 19.000 -0.024 0.000 0.801 105 A HN 0.289 nan 8.150 nan 0.000 0.473 106 L N 0.655 121.836 121.223 -0.070 0.000 2.312 106 L HA 0.310 4.663 4.340 0.021 0.000 0.281 106 L C 0.113 176.909 176.870 -0.122 0.000 1.070 106 L CA -0.191 54.593 54.840 -0.093 0.000 0.805 106 L CB 1.061 43.060 42.059 -0.099 0.000 1.174 106 L HN 0.038 nan 8.230 nan 0.000 0.434 107 K N 4.760 125.074 120.400 -0.143 0.000 2.258 107 K HA 0.513 4.845 4.320 0.021 0.000 0.284 107 K C -0.740 175.736 176.600 -0.207 0.000 1.051 107 K CA -0.177 56.013 56.287 -0.162 0.000 0.923 107 K CB 1.115 33.513 32.500 -0.170 0.000 1.046 107 K HN 0.457 nan 8.250 nan 0.000 0.474 108 I N 2.176 122.630 120.570 -0.193 0.000 2.465 108 I HA 0.275 4.458 4.170 0.021 0.000 0.291 108 I C -0.473 175.541 176.117 -0.172 0.000 1.014 108 I CA -1.198 59.981 61.300 -0.201 0.000 1.093 108 I CB 2.133 40.021 38.000 -0.187 0.000 1.267 108 I HN 0.018 nan 8.210 nan 0.000 0.431 109 V N 3.986 123.803 119.914 -0.162 0.000 2.349 109 V HA 0.232 4.364 4.120 0.021 0.000 0.284 109 V C -0.693 175.431 176.094 0.050 0.000 1.014 109 V CA -0.457 61.814 62.300 -0.048 0.000 0.826 109 V CB 1.580 33.405 31.823 0.004 0.000 1.009 109 V HN 0.687 nan 8.190 nan 0.000 0.431 110 D N 3.823 124.253 120.400 0.049 0.000 2.280 110 D HA 0.364 5.016 4.640 0.021 0.000 0.243 110 D C 0.540 176.911 176.300 0.117 0.000 1.129 110 D CA -0.292 53.772 54.000 0.106 0.000 0.848 110 D CB 1.801 42.700 40.800 0.165 0.000 1.107 110 D HN 0.286 nan 8.370 nan 0.000 0.471 111 L N 2.641 123.937 121.223 0.122 0.000 2.509 111 L HA 0.115 4.467 4.340 0.021 0.000 0.222 111 L C 1.318 178.248 176.870 0.100 0.000 1.123 111 L CA 0.206 55.103 54.840 0.096 0.000 0.856 111 L CB -0.650 41.459 42.059 0.083 0.000 0.985 111 L HN 0.444 nan 8.230 nan 0.000 0.456 112 S N -0.517 115.251 115.700 0.113 0.000 2.626 112 S HA 0.373 4.855 4.470 0.021 0.000 0.257 112 S C 1.207 175.864 174.600 0.094 0.000 1.288 112 S CA -0.015 58.249 58.200 0.106 0.000 0.980 112 S CB 1.151 64.407 63.200 0.093 0.000 0.975 112 S HN 0.122 nan 8.310 nan 0.000 0.577 113 A N -0.300 122.550 122.820 0.050 0.000 2.308 113 A HA 0.212 4.545 4.320 0.021 0.000 0.217 113 A C 1.310 178.820 177.584 -0.124 0.000 1.216 113 A CA 0.125 52.173 52.037 0.018 0.000 0.864 113 A CB -0.519 18.524 19.000 0.072 0.000 0.902 113 A HN 0.788 nan 8.150 nan 0.000 0.499 114 D N -0.633 119.649 120.400 -0.196 0.000 2.311 114 D HA -0.091 4.561 4.640 0.021 0.000 0.212 114 D C 0.220 176.117 176.300 -0.672 0.000 0.972 114 D CA 1.168 54.889 54.000 -0.465 0.000 0.887 114 D CB -0.129 40.343 40.800 -0.546 0.000 0.915 114 D HN 0.525 nan 8.370 nan 0.000 0.497 115 F N -0.644 119.253 119.950 -0.088 0.000 2.724 115 F HA 0.283 4.823 4.527 0.021 0.000 0.310 115 F C 1.798 177.634 175.800 0.060 0.000 1.107 115 F CA -0.462 57.531 58.000 -0.012 0.000 1.218 115 F CB 0.399 39.398 39.000 -0.002 0.000 1.042 115 F HN -0.240 nan 8.300 nan 0.000 0.540 116 R N 0.024 120.653 120.500 0.215 0.000 2.075 116 R HA 0.105 4.458 4.340 0.021 0.000 0.226 116 R C 0.383 176.762 176.300 0.132 0.000 1.114 116 R CA 0.698 56.941 56.100 0.237 0.000 0.972 116 R CB -0.139 30.313 30.300 0.252 0.000 0.869 116 R HN 0.151 nan 8.270 nan 0.000 0.437 117 L N 1.799 123.105 121.223 0.138 0.000 2.319 117 L HA 0.191 4.543 4.340 0.021 0.000 0.280 117 L C 1.328 178.264 176.870 0.111 0.000 1.099 117 L CA -0.125 54.785 54.840 0.116 0.000 0.828 117 L CB 1.088 43.278 42.059 0.218 0.000 1.150 117 L HN 0.100 nan 8.230 nan 0.000 0.442 118 R N 1.031 121.563 120.500 0.054 0.000 2.161 118 R HA 0.012 4.364 4.340 0.021 0.000 0.213 118 R C 0.683 177.004 176.300 0.035 0.000 1.055 118 R CA 0.175 56.297 56.100 0.037 0.000 0.996 118 R CB -0.047 30.258 30.300 0.009 0.000 0.901 118 R HN 0.552 nan 8.270 nan 0.000 0.456 119 N N 2.014 120.751 118.700 0.063 0.000 2.401 119 N HA -0.004 4.748 4.740 0.021 0.000 0.255 119 N C 1.020 176.611 175.510 0.135 0.000 1.110 119 N CA -0.016 53.080 53.050 0.077 0.000 0.949 119 N CB 0.776 39.312 38.487 0.081 0.000 1.110 119 N HN -0.039 nan 8.380 nan 0.000 0.490 120 I N 3.195 123.822 120.570 0.094 0.000 2.163 120 I HA -0.258 3.924 4.170 0.021 0.000 0.243 120 I C 2.266 178.524 176.117 0.235 0.000 1.085 120 I CA 1.090 62.477 61.300 0.144 0.000 1.347 120 I CB -1.729 36.294 38.000 0.038 0.000 1.044 120 I HN 0.571 nan 8.210 nan 0.000 0.408 121 A N 0.199 123.117 122.820 0.163 0.000 1.940 121 A HA -0.253 4.079 4.320 0.021 0.000 0.219 121 A C 2.373 180.078 177.584 0.202 0.000 1.176 121 A CA 1.910 54.041 52.037 0.156 0.000 0.631 121 A CB -0.698 18.366 19.000 0.106 0.000 0.814 121 A HN 0.515 nan 8.150 nan 0.000 0.446 122 E N -1.643 118.698 120.200 0.235 0.000 2.072 122 E HA -0.223 4.139 4.350 0.021 0.000 0.191 122 E C 1.803 178.652 176.600 0.414 0.000 0.985 122 E CA 1.385 57.975 56.400 0.316 0.000 0.801 122 E CB -0.317 29.528 29.700 0.243 0.000 0.750 122 E HN 0.738 nan 8.360 nan 0.000 0.452 123 Y N 1.337 121.811 120.300 0.289 0.000 2.181 123 Y HA -0.186 4.377 4.550 0.021 0.000 0.288 123 Y C 2.066 178.189 175.900 0.372 0.000 1.146 123 Y CA 2.057 60.374 58.100 0.361 0.000 1.164 123 Y CB -0.091 38.538 38.460 0.283 0.000 0.982 123 Y HN 0.055 nan 8.280 nan 0.000 0.515 124 E N 0.075 120.415 120.200 0.234 0.000 2.072 124 E HA -0.256 4.106 4.350 0.021 0.000 0.191 124 E C 2.137 178.746 176.600 0.015 0.000 0.985 124 E CA 1.451 57.911 56.400 0.100 0.000 0.801 124 E CB -0.123 29.680 29.700 0.172 0.000 0.750 124 E HN 0.836 nan 8.360 nan 0.000 0.452 125 E N -0.859 119.366 120.200 0.041 0.000 2.106 125 E HA -0.192 4.170 4.350 0.021 0.000 0.192 125 E C 1.639 178.102 176.600 -0.229 0.000 0.984 125 E CA 1.015 57.356 56.400 -0.098 0.000 0.806 125 E CB -0.444 29.182 29.700 -0.124 0.000 0.750 125 E HN 0.347 nan 8.360 nan 0.000 0.458 126 W N -0.602 120.602 121.300 -0.159 0.000 2.737 126 W HA 0.154 4.825 4.660 0.019 0.000 0.262 126 W C 0.981 177.138 176.519 -0.603 0.000 1.282 126 W CA 0.106 57.252 57.345 -0.332 0.000 1.386 126 W CB 0.161 29.423 29.460 -0.330 0.000 1.099 126 W HN 0.079 nan 8.180 nan 0.000 0.621 127 Y N -0.296 119.904 120.300 -0.166 0.000 2.467 127 Y HA 0.335 4.898 4.550 0.020 0.000 0.250 127 Y C 1.888 177.723 175.900 -0.109 0.000 1.155 127 Y CA 0.281 58.228 58.100 -0.253 0.000 1.249 127 Y CB 0.345 38.407 38.460 -0.664 0.000 1.146 127 Y HN -0.035 nan 8.280 nan 0.000 0.524 128 G N 1.324 110.104 108.800 -0.034 0.000 2.179 128 G HA2 -0.265 3.707 3.960 0.021 0.000 0.257 128 G HA3 -0.265 3.707 3.960 0.021 0.000 0.257 128 G C -0.106 174.810 174.900 0.027 0.000 1.010 128 G CA 0.623 45.719 45.100 -0.007 0.000 0.736 128 G HN 0.483 nan 8.290 nan 0.000 0.513 129 Q N -2.239 117.585 119.800 0.040 0.000 2.527 129 Q HA 0.617 4.970 4.340 0.021 0.000 0.280 129 Q C -3.416 172.687 176.000 0.172 0.000 0.977 129 Q CA -2.158 53.697 55.803 0.086 0.000 0.837 129 Q CB 1.232 30.023 28.738 0.087 0.000 1.454 129 Q HN 0.098 nan 8.270 nan 0.000 0.387 130 P HA -0.031 nan 4.420 nan 0.000 0.269 130 P C -1.020 176.452 177.300 0.285 0.000 1.209 130 P CA 0.014 63.240 63.100 0.210 0.000 0.776 130 P CB 0.349 32.126 31.700 0.128 0.000 0.876 131 H N 3.292 122.481 119.070 0.199 0.000 2.819 131 H HA 0.108 4.677 4.556 0.021 0.000 0.303 131 H C 0.460 175.766 175.328 -0.036 0.000 1.058 131 H CA 0.541 56.580 56.048 -0.016 0.000 1.471 131 H CB 0.561 30.263 29.762 -0.101 0.000 1.480 131 H HN 0.319 nan 8.280 nan 0.000 0.517 132 K N 3.397 123.807 120.400 0.017 0.000 2.446 132 K HA 0.301 4.633 4.320 0.021 0.000 0.203 132 K C 0.058 176.732 176.600 0.125 0.000 1.027 132 K CA 0.240 56.566 56.287 0.064 0.000 1.166 132 K CB 0.822 33.317 32.500 -0.008 0.000 0.869 132 K HN 0.475 nan 8.250 nan 0.000 0.504 133 A N 0.453 123.466 122.820 0.321 0.000 3.165 133 A HA 0.163 4.496 4.320 0.021 0.000 0.212 133 A C 0.986 178.697 177.584 0.211 0.000 0.935 133 A CA -0.401 51.805 52.037 0.283 0.000 1.100 133 A CB -0.176 19.055 19.000 0.386 0.000 1.260 133 A HN 0.018 nan 8.150 nan 0.000 0.532 134 V N 0.250 120.181 119.914 0.028 0.000 2.278 134 V HA -0.284 3.849 4.120 0.021 0.000 0.251 134 V C 2.612 178.639 176.094 -0.112 0.000 1.062 134 V CA 2.544 64.719 62.300 -0.209 0.000 1.038 134 V CB -0.427 31.332 31.823 -0.107 0.000 0.646 134 V HN 0.644 nan 8.190 nan 0.000 0.447 135 E N -0.306 119.879 120.200 -0.026 0.000 2.028 135 E HA -0.184 4.179 4.350 0.021 0.000 0.191 135 E C 2.124 178.719 176.600 -0.009 0.000 0.988 135 E CA 1.110 57.499 56.400 -0.018 0.000 0.799 135 E CB -0.687 29.010 29.700 -0.005 0.000 0.755 135 E HN 0.463 nan 8.360 nan 0.000 0.447 136 L N 1.683 122.920 121.223 0.024 0.000 2.129 136 L HA -0.244 4.108 4.340 0.021 0.000 0.212 136 L C 2.392 179.260 176.870 -0.003 0.000 1.087 136 L CA 1.781 56.621 54.840 -0.000 0.000 0.757 136 L CB -0.662 41.409 42.059 0.019 0.000 0.896 136 L HN 0.063 nan 8.230 nan 0.000 0.434 137 Q N 0.404 120.256 119.800 0.087 0.000 2.152 137 Q HA -0.251 4.102 4.340 0.021 0.000 0.206 137 Q C 1.914 177.926 176.000 0.021 0.000 0.985 137 Q CA 2.113 57.983 55.803 0.110 0.000 0.863 137 Q CB -0.217 28.491 28.738 -0.050 0.000 0.904 137 Q HN 0.645 nan 8.270 nan 0.000 0.422 138 K N 0.152 120.541 120.400 -0.018 0.000 2.504 138 K HA -0.107 4.225 4.320 0.021 0.000 0.195 138 K C 1.255 177.842 176.600 -0.022 0.000 1.036 138 K CA 1.221 57.496 56.287 -0.020 0.000 0.984 138 K CB 0.018 32.503 32.500 -0.025 0.000 0.788 138 K HN 0.540 nan 8.250 nan 0.000 0.488 139 E N 0.659 120.836 120.200 -0.038 0.000 2.498 139 E HA 0.066 4.429 4.350 0.021 0.000 0.203 139 E C -0.304 176.260 176.600 -0.060 0.000 1.013 139 E CA -0.263 56.108 56.400 -0.048 0.000 0.927 139 E CB 0.467 30.130 29.700 -0.062 0.000 1.012 139 E HN -0.124 nan 8.360 nan 0.000 0.482 140 V N 1.868 121.749 119.914 -0.054 0.000 2.583 140 V HA 0.148 4.281 4.120 0.021 0.000 0.287 140 V C 0.083 176.184 176.094 0.012 0.000 1.051 140 V CA -0.590 61.678 62.300 -0.053 0.000 1.010 140 V CB 1.508 33.311 31.823 -0.032 0.000 0.988 140 V HN 0.095 nan 8.190 nan 0.000 0.478 141 V N 4.685 124.609 119.914 0.017 0.000 2.459 141 V HA 0.286 4.418 4.120 0.021 0.000 0.295 141 V C -0.560 175.605 176.094 0.118 0.000 1.029 141 V CA -0.868 61.469 62.300 0.062 0.000 0.874 141 V CB 1.555 33.397 31.823 0.032 0.000 0.985 141 V HN 0.729 nan 8.190 nan 0.000 0.438 142 Y N 3.163 123.470 120.300 0.012 0.000 2.569 142 Y HA 0.368 4.930 4.550 0.020 0.000 0.332 142 Y C 1.305 177.217 175.900 0.019 0.000 1.120 142 Y CA -0.183 57.929 58.100 0.019 0.000 1.416 142 Y CB 1.134 39.604 38.460 0.017 0.000 1.210 142 Y HN 0.718 nan 8.280 nan 0.000 0.528 143 G N 6.691 115.298 108.800 -0.321 0.000 3.340 143 G HA2 0.040 4.012 3.960 0.021 0.000 0.240 143 G HA3 0.040 4.012 3.960 0.021 0.000 0.240 143 G C -0.146 174.572 174.900 -0.303 0.000 1.327 143 G CA -0.377 44.570 45.100 -0.255 0.000 1.170 143 G HN 0.550 nan 8.290 nan 0.000 0.520 144 L N 1.995 123.017 121.223 -0.336 0.000 2.395 144 L HA 0.249 4.602 4.340 0.021 0.000 0.268 144 L C 1.743 178.603 176.870 -0.017 0.000 1.223 144 L CA 0.102 54.846 54.840 -0.159 0.000 1.093 144 L CB -0.785 41.276 42.059 0.002 0.000 1.349 144 L HN 0.175 nan 8.230 nan 0.000 0.427 145 T N 1.232 115.775 114.554 -0.018 0.000 2.567 145 T HA -0.311 4.051 4.350 0.021 0.000 0.261 145 T C 1.378 176.130 174.700 0.087 0.000 1.123 145 T CA 2.322 64.446 62.100 0.040 0.000 1.166 145 T CB -0.157 68.742 68.868 0.051 0.000 0.860 145 T HN 0.560 nan 8.240 nan 0.000 0.436 146 E N 0.228 120.499 120.200 0.119 0.000 2.265 146 E HA -0.022 4.341 4.350 0.021 0.000 0.196 146 E C 2.009 178.712 176.600 0.171 0.000 0.996 146 E CA 0.556 57.064 56.400 0.180 0.000 0.832 146 E CB -0.187 29.674 29.700 0.269 0.000 0.756 146 E HN 0.471 nan 8.360 nan 0.000 0.491 147 I N -0.840 119.816 120.570 0.142 0.000 2.729 147 I HA -0.005 4.178 4.170 0.021 0.000 0.256 147 I C 1.319 177.491 176.117 0.091 0.000 1.115 147 I CA 0.789 62.162 61.300 0.122 0.000 1.446 147 I CB -0.323 37.760 38.000 0.138 0.000 1.176 147 I HN 0.078 nan 8.210 nan 0.000 0.446 148 L N 0.443 121.720 121.223 0.090 0.000 3.017 148 L HA 0.277 4.630 4.340 0.021 0.000 0.255 148 L C 2.029 178.935 176.870 0.059 0.000 1.247 148 L CA -0.105 54.780 54.840 0.076 0.000 1.038 148 L CB 0.010 42.127 42.059 0.097 0.000 1.380 148 L HN 0.133 nan 8.230 nan 0.000 0.548 149 R N 1.059 121.596 120.500 0.062 0.000 2.136 149 R HA -0.224 4.128 4.340 0.021 0.000 0.242 149 R C 1.803 178.131 176.300 0.046 0.000 1.131 149 R CA 1.989 58.124 56.100 0.058 0.000 0.937 149 R CB 0.142 30.482 30.300 0.066 0.000 0.863 149 R HN 0.351 nan 8.270 nan 0.000 0.435 150 E N 0.410 120.633 120.200 0.039 0.000 2.118 150 E HA -0.186 4.176 4.350 0.021 0.000 0.195 150 E C 1.676 178.291 176.600 0.025 0.000 0.992 150 E CA 1.243 57.661 56.400 0.029 0.000 0.804 150 E CB -0.265 29.449 29.700 0.023 0.000 0.741 150 E HN 0.469 nan 8.360 nan 0.000 0.458 151 D N 0.216 120.633 120.400 0.028 0.000 2.162 151 D HA -0.025 4.627 4.640 0.021 0.000 0.203 151 D C 2.193 178.506 176.300 0.020 0.000 0.967 151 D CA 0.364 54.378 54.000 0.023 0.000 0.840 151 D CB -0.065 40.754 40.800 0.031 0.000 0.972 151 D HN 0.206 nan 8.370 nan 0.000 0.482 152 I N 1.297 121.884 120.570 0.027 0.000 2.226 152 I HA -0.263 3.919 4.170 0.021 0.000 0.245 152 I C 2.278 178.406 176.117 0.018 0.000 1.100 152 I CA 1.130 62.443 61.300 0.021 0.000 1.374 152 I CB -0.156 37.861 38.000 0.028 0.000 1.057 152 I HN -0.098 nan 8.210 nan 0.000 0.413 153 K N 1.304 121.719 120.400 0.026 0.000 2.113 153 K HA -0.195 4.137 4.320 0.021 0.000 0.208 153 K C 1.450 178.055 176.600 0.010 0.000 1.047 153 K CA 1.486 57.788 56.287 0.026 0.000 0.928 153 K CB -0.161 32.356 32.500 0.028 0.000 0.716 153 K HN 0.475 nan 8.250 nan 0.000 0.446 154 K N -0.219 120.183 120.400 0.003 0.000 2.437 154 K HA 0.348 4.680 4.320 0.021 0.000 0.205 154 K C -0.070 176.519 176.600 -0.018 0.000 1.026 154 K CA -0.276 56.007 56.287 -0.008 0.000 1.153 154 K CB 0.996 33.492 32.500 -0.007 0.000 0.863 154 K HN -0.075 nan 8.250 nan 0.000 0.502 155 A N 1.654 124.462 122.820 -0.020 0.000 2.293 155 A HA 0.341 4.673 4.320 0.021 0.000 0.302 155 A C 0.700 178.250 177.584 -0.055 0.000 1.119 155 A CA -0.757 51.258 52.037 -0.036 0.000 0.823 155 A CB 1.167 20.148 19.000 -0.031 0.000 1.097 155 A HN 0.366 nan 8.150 nan 0.000 0.491 156 R N 0.446 120.902 120.500 -0.075 0.000 2.123 156 R HA 0.212 4.564 4.340 0.021 0.000 0.209 156 R C -0.501 175.724 176.300 -0.125 0.000 1.078 156 R CA 0.412 56.455 56.100 -0.095 0.000 1.028 156 R CB -0.003 30.240 30.300 -0.095 0.000 0.939 156 R HN 0.540 nan 8.270 nan 0.000 0.463 157 L N 1.782 122.921 121.223 -0.141 0.000 2.319 157 L HA 0.440 4.793 4.340 0.021 0.000 0.281 157 L C -1.477 175.306 176.870 -0.146 0.000 1.005 157 L CA -0.612 54.115 54.840 -0.188 0.000 0.828 157 L CB 1.992 43.875 42.059 -0.293 0.000 1.227 157 L HN -0.229 nan 8.230 nan 0.000 0.415 158 V N 4.572 124.419 119.914 -0.112 0.000 2.495 158 V HA 0.753 4.885 4.120 0.021 0.000 0.298 158 V C 0.191 176.270 176.094 -0.025 0.000 1.031 158 V CA -0.539 61.727 62.300 -0.056 0.000 0.871 158 V CB 1.690 33.489 31.823 -0.040 0.000 0.988 158 V HN 0.908 nan 8.190 nan 0.000 0.432 159 A N 3.863 126.699 122.820 0.026 0.000 2.316 159 A HA 0.471 4.803 4.320 0.021 0.000 0.311 159 A C 0.114 177.698 177.584 -0.000 0.000 1.339 159 A CA -0.309 51.782 52.037 0.091 0.000 0.960 159 A CB -0.401 18.727 19.000 0.214 0.000 1.152 159 A HN 0.842 nan 8.150 nan 0.000 0.547 160 N N 3.865 122.560 118.700 -0.009 0.000 2.468 160 N HA 0.255 5.007 4.740 0.021 0.000 0.265 160 N C -2.164 173.270 175.510 -0.126 0.000 1.199 160 N CA -1.023 51.976 53.050 -0.085 0.000 0.928 160 N CB 0.779 39.259 38.487 -0.011 0.000 1.059 160 N HN 0.397 nan 8.380 nan 0.000 0.467 161 P HA 0.093 nan 4.420 nan 0.000 0.270 161 P C 0.172 177.417 177.300 -0.092 0.000 1.227 161 P CA -0.295 62.646 63.100 -0.265 0.000 0.788 161 P CB 0.379 31.762 31.700 -0.528 0.000 0.926 162 G N -0.582 108.172 108.800 -0.076 0.000 2.616 162 G HA2 0.235 4.208 3.960 0.021 0.000 0.268 162 G HA3 0.235 4.208 3.960 0.021 0.000 0.268 162 G C 1.402 176.227 174.900 -0.126 0.000 1.213 162 G CA -0.310 44.706 45.100 -0.139 0.000 0.926 162 G HN 0.703 nan 8.290 nan 0.000 0.523 163 C N -1.292 117.984 119.300 -0.041 0.000 2.496 163 C HA -0.042 4.431 4.460 0.021 0.000 0.281 163 C C 2.236 177.209 174.990 -0.028 0.000 1.250 163 C CA 0.951 59.938 59.018 -0.052 0.000 1.717 163 C CB -1.572 26.119 27.740 -0.083 0.000 2.082 163 C HN 0.616 nan 8.230 nan 0.000 0.472 164 Y N 2.784 123.137 120.300 0.088 0.000 2.081 164 Y HA -0.040 4.521 4.550 0.019 0.000 0.280 164 Y C 0.214 176.067 175.900 -0.077 0.000 1.163 164 Y CA 2.432 60.587 58.100 0.090 0.000 1.135 164 Y CB -2.262 36.376 38.460 0.297 0.000 0.970 164 Y HN 0.261 nan 8.280 nan 0.000 0.498 165 P HA -0.159 nan 4.420 nan 0.000 0.216 165 P C 1.567 178.870 177.300 0.004 0.000 1.150 165 P CA 2.532 65.582 63.100 -0.084 0.000 0.843 165 P CB -0.132 31.493 31.700 -0.124 0.000 0.787 166 T N -1.066 113.486 114.554 -0.003 0.000 2.708 166 T HA -0.152 4.211 4.350 0.021 0.000 0.266 166 T C 1.846 176.556 174.700 0.017 0.000 1.037 166 T CA 2.237 64.337 62.100 -0.001 0.000 1.146 166 T CB -1.342 67.499 68.868 -0.044 0.000 0.865 166 T HN 0.335 nan 8.240 nan 0.000 0.435 167 T N 0.361 114.935 114.554 0.034 0.000 2.962 167 T HA 0.073 4.435 4.350 0.021 0.000 0.270 167 T C 1.930 176.668 174.700 0.064 0.000 1.088 167 T CA 0.734 62.866 62.100 0.053 0.000 1.127 167 T CB -0.536 68.388 68.868 0.094 0.000 0.883 167 T HN 0.379 nan 8.240 nan 0.000 0.493 168 I N 0.458 121.064 120.570 0.060 0.000 2.556 168 I HA 0.004 4.186 4.170 0.021 0.000 0.251 168 I C 2.980 179.127 176.117 0.049 0.000 1.105 168 I CA 0.642 61.971 61.300 0.049 0.000 1.436 168 I CB -0.246 37.760 38.000 0.010 0.000 1.139 168 I HN 0.191 nan 8.210 nan 0.000 0.438 169 Q N 0.776 120.607 119.800 0.051 0.000 2.119 169 Q HA -0.118 4.235 4.340 0.021 0.000 0.201 169 Q C 2.386 178.450 176.000 0.107 0.000 0.972 169 Q CA 1.245 57.092 55.803 0.074 0.000 0.847 169 Q CB -0.074 28.722 28.738 0.097 0.000 0.903 169 Q HN 0.483 nan 8.270 nan 0.000 0.433 170 L N 0.534 121.815 121.223 0.097 0.000 2.013 170 L HA -0.203 4.149 4.340 0.021 0.000 0.212 170 L C -0.677 176.314 176.870 0.202 0.000 1.073 170 L CA 1.509 56.424 54.840 0.124 0.000 0.753 170 L CB -1.367 40.673 42.059 -0.031 0.000 0.890 170 L HN 0.237 nan 8.230 nan 0.000 0.432 171 P HA -0.071 nan 4.420 nan 0.000 0.217 171 P C 1.876 179.253 177.300 0.127 0.000 1.154 171 P CA 1.073 64.260 63.100 0.145 0.000 0.841 171 P CB 0.139 31.893 31.700 0.089 0.000 0.790 172 L N -1.157 120.124 121.223 0.098 0.000 2.109 172 L HA -0.076 4.276 4.340 0.021 0.000 0.207 172 L C 2.349 179.263 176.870 0.073 0.000 1.086 172 L CA 0.948 55.835 54.840 0.078 0.000 0.760 172 L CB -1.097 41.001 42.059 0.064 0.000 0.910 172 L HN -0.163 nan 8.230 nan 0.000 0.437 173 V N 0.729 120.692 119.914 0.082 0.000 2.255 173 V HA -0.194 3.938 4.120 0.021 0.000 0.247 173 V C -0.058 176.063 176.094 0.045 0.000 1.051 173 V CA 2.243 64.581 62.300 0.064 0.000 1.018 173 V CB -1.550 30.322 31.823 0.081 0.000 0.641 173 V HN 0.328 nan 8.190 nan 0.000 0.445 174 P HA -0.124 nan 4.420 nan 0.000 0.216 174 P C 1.896 179.197 177.300 0.001 0.000 1.150 174 P CA 1.411 64.501 63.100 -0.016 0.000 0.837 174 P CB -0.056 31.599 31.700 -0.076 0.000 0.786 175 L N -1.768 119.472 121.223 0.029 0.000 2.093 175 L HA -0.129 4.224 4.340 0.021 0.000 0.208 175 L C 2.432 179.326 176.870 0.041 0.000 1.085 175 L CA 1.212 56.072 54.840 0.033 0.000 0.755 175 L CB -0.868 41.220 42.059 0.047 0.000 0.904 175 L HN -0.023 nan 8.230 nan 0.000 0.435 176 L N -0.075 121.179 121.223 0.051 0.000 2.072 176 L HA -0.180 4.172 4.340 0.021 0.000 0.205 176 L C 2.787 179.687 176.870 0.051 0.000 1.079 176 L CA 1.030 55.911 54.840 0.067 0.000 0.752 176 L CB -0.519 41.581 42.059 0.069 0.000 0.906 176 L HN 0.265 nan 8.230 nan 0.000 0.436 177 K N 1.166 121.583 120.400 0.029 0.000 2.103 177 K HA -0.180 4.152 4.320 0.021 0.000 0.207 177 K C 1.606 178.215 176.600 0.014 0.000 1.048 177 K CA 1.705 58.002 56.287 0.016 0.000 0.930 177 K CB -0.002 32.499 32.500 0.001 0.000 0.716 177 K HN 0.283 nan 8.250 nan 0.000 0.444 178 A N 1.231 124.058 122.820 0.012 0.000 2.307 178 A HA 0.076 4.409 4.320 0.021 0.000 0.218 178 A C -0.058 177.537 177.584 0.019 0.000 1.228 178 A CA 0.045 52.087 52.037 0.008 0.000 0.857 178 A CB -0.217 18.781 19.000 -0.003 0.000 0.897 178 A HN 0.558 nan 8.150 nan 0.000 0.495 179 N N -0.830 117.889 118.700 0.033 0.000 2.708 179 N HA -0.178 4.574 4.740 0.021 0.000 0.249 179 N C 0.523 176.048 175.510 0.026 0.000 1.097 179 N CA 1.086 54.159 53.050 0.039 0.000 0.710 179 N CB -1.593 36.913 38.487 0.033 0.000 1.032 179 N HN 0.587 nan 8.380 nan 0.000 0.551 180 L N -0.349 120.890 121.223 0.027 0.000 2.446 180 L HA 0.217 4.569 4.340 0.021 0.000 0.219 180 L C 1.275 178.160 176.870 0.025 0.000 1.116 180 L CA 0.628 55.482 54.840 0.023 0.000 0.844 180 L CB -0.007 42.066 42.059 0.023 0.000 0.970 180 L HN 0.312 nan 8.230 nan 0.000 0.457 181 I N -4.241 116.348 120.570 0.031 0.000 2.865 181 I HA 0.406 4.588 4.170 0.021 0.000 0.302 181 I C -0.648 175.474 176.117 0.007 0.000 1.140 181 I CA -1.060 60.257 61.300 0.028 0.000 1.021 181 I CB 1.886 39.914 38.000 0.048 0.000 1.233 181 I HN -0.188 nan 8.210 nan 0.000 0.427 182 K N 2.718 123.102 120.400 -0.027 0.000 2.168 182 K HA 0.260 4.593 4.320 0.021 0.000 0.258 182 K C 0.297 176.858 176.600 -0.064 0.000 1.010 182 K CA -0.472 55.740 56.287 -0.125 0.000 0.929 182 K CB 0.393 32.825 32.500 -0.113 0.000 0.998 182 K HN 0.753 nan 8.250 nan 0.000 0.479 183 H N 0.030 119.117 119.070 0.028 0.000 2.517 183 H HA 0.193 4.761 4.556 0.021 0.000 0.282 183 H C -0.554 174.793 175.328 0.032 0.000 1.023 183 H CA -0.153 55.912 56.048 0.029 0.000 1.169 183 H CB 0.291 30.066 29.762 0.022 0.000 1.454 183 H HN 0.440 nan 8.280 nan 0.000 0.556 184 E N 1.263 121.498 120.200 0.059 0.000 2.212 184 E HA 0.192 4.554 4.350 0.021 0.000 0.270 184 E C 0.290 176.926 176.600 0.059 0.000 0.956 184 E CA -0.797 55.643 56.400 0.066 0.000 0.825 184 E CB 0.726 30.445 29.700 0.032 0.000 1.167 184 E HN 0.087 nan 8.360 nan 0.000 0.400 185 N N 0.923 119.662 118.700 0.065 0.000 2.735 185 N HA -0.209 4.544 4.740 0.021 0.000 0.248 185 N C -0.930 174.631 175.510 0.085 0.000 1.083 185 N CA 0.649 53.738 53.050 0.065 0.000 0.703 185 N CB -1.300 37.216 38.487 0.048 0.000 1.005 185 N HN 0.501 nan 8.380 nan 0.000 0.550 186 I N 1.441 122.068 120.570 0.096 0.000 2.363 186 I HA 0.178 4.361 4.170 0.021 0.000 0.292 186 I C 0.809 177.004 176.117 0.130 0.000 1.075 186 I CA -0.030 61.337 61.300 0.112 0.000 1.333 186 I CB 0.365 38.425 38.000 0.100 0.000 1.415 186 I HN 0.003 nan 8.210 nan 0.000 0.502 187 I N 7.892 128.566 120.570 0.173 0.000 2.354 187 I HA 0.406 4.588 4.170 0.021 0.000 0.292 187 I C -0.256 176.015 176.117 0.258 0.000 0.989 187 I CA -0.516 60.903 61.300 0.198 0.000 1.188 187 I CB 1.568 39.676 38.000 0.180 0.000 1.342 187 I HN 0.394 nan 8.210 nan 0.000 0.457 188 I N 5.393 126.093 120.570 0.216 0.000 2.382 188 I HA 0.257 4.440 4.170 0.021 0.000 0.286 188 I C -0.481 175.732 176.117 0.160 0.000 1.002 188 I CA -0.386 61.041 61.300 0.211 0.000 1.135 188 I CB 1.576 39.742 38.000 0.278 0.000 1.288 188 I HN 0.508 nan 8.210 nan 0.000 0.448 189 D N 6.827 127.319 120.400 0.152 0.000 2.454 189 D HA 0.523 5.175 4.640 0.021 0.000 0.225 189 D C -0.701 175.627 176.300 0.046 0.000 1.081 189 D CA -0.100 53.952 54.000 0.087 0.000 0.864 189 D CB 1.624 42.504 40.800 0.133 0.000 1.040 189 D HN 0.613 nan 8.370 nan 0.000 0.517 190 A N 3.441 126.268 122.820 0.011 0.000 2.294 190 A HA 0.744 5.076 4.320 0.021 0.000 0.330 190 A C -0.547 177.165 177.584 0.213 0.000 1.133 190 A CA -0.638 51.474 52.037 0.126 0.000 0.836 190 A CB 1.079 20.182 19.000 0.171 0.000 1.190 190 A HN 0.438 nan 8.150 nan 0.000 0.492 191 K N 0.144 120.733 120.400 0.315 0.000 2.422 191 K HA 0.726 5.059 4.320 0.021 0.000 0.251 191 K C -0.819 175.957 176.600 0.293 0.000 0.933 191 K CA -0.338 56.119 56.287 0.283 0.000 0.798 191 K CB 2.125 34.703 32.500 0.131 0.000 1.238 191 K HN 0.641 nan 8.250 nan 0.000 0.428 192 S N 0.338 116.199 115.700 0.269 0.000 2.541 192 S HA 0.724 5.206 4.470 0.021 0.000 0.271 192 S C -0.567 174.083 174.600 0.083 0.000 1.133 192 S CA -0.659 57.611 58.200 0.117 0.000 0.876 192 S CB 1.130 64.354 63.200 0.039 0.000 1.105 192 S HN 0.730 nan 8.310 nan 0.000 0.470 193 G N 1.109 109.913 108.800 0.007 0.000 2.569 193 G HA2 0.345 4.317 3.960 0.021 0.000 0.249 193 G HA3 0.345 4.317 3.960 0.021 0.000 0.249 193 G C 1.022 175.918 174.900 -0.006 0.000 1.216 193 G CA -0.141 44.951 45.100 -0.014 0.000 0.845 193 G HN 0.972 nan 8.290 nan 0.000 0.568 194 V N 1.396 121.300 119.914 -0.016 0.000 3.078 194 V HA -0.134 3.998 4.120 0.021 0.000 0.265 194 V C 2.792 178.896 176.094 0.017 0.000 1.122 194 V CA 2.369 64.661 62.300 -0.012 0.000 1.141 194 V CB -0.568 31.241 31.823 -0.023 0.000 0.735 194 V HN 0.904 nan 8.190 nan 0.000 0.498 195 S N 0.031 115.724 115.700 -0.012 0.000 2.442 195 S HA -0.079 4.404 4.470 0.021 0.000 0.236 195 S C 2.000 176.659 174.600 0.099 0.000 1.007 195 S CA 1.241 59.436 58.200 -0.008 0.000 0.965 195 S CB -0.818 62.281 63.200 -0.169 0.000 0.773 195 S HN 0.659 nan 8.310 nan 0.000 0.504 196 G N 0.838 109.671 108.800 0.054 0.000 2.509 196 G HA2 0.210 4.182 3.960 0.021 0.000 0.218 196 G HA3 0.210 4.182 3.960 0.021 0.000 0.218 196 G C 1.371 176.337 174.900 0.111 0.000 1.124 196 G CA 0.433 45.581 45.100 0.079 0.000 0.776 196 G HN 0.782 nan 8.290 nan 0.000 0.547 197 A N -0.376 122.497 122.820 0.088 0.000 2.208 197 A HA 0.532 4.864 4.320 0.021 0.000 0.209 197 A C 1.543 179.182 177.584 0.092 0.000 1.161 197 A CA 1.287 53.361 52.037 0.062 0.000 0.782 197 A CB -0.490 18.510 19.000 0.000 0.000 0.816 197 A HN 1.717 nan 8.150 nan 0.000 0.477 198 G N -1.116 107.783 108.800 0.165 0.000 2.757 198 G HA2 -0.196 3.777 3.960 0.021 0.000 0.638 198 G HA3 -0.196 3.777 3.960 0.021 0.000 0.638 198 G C 0.261 175.158 174.900 -0.005 0.000 1.344 198 G CA -0.013 45.147 45.100 0.101 0.000 0.855 198 G HN 0.437 nan 8.290 nan 0.000 0.537 199 R N 0.298 120.585 120.500 -0.354 0.000 2.334 199 R HA 0.277 4.629 4.340 0.021 0.000 0.220 199 R C 1.630 177.839 176.300 -0.151 0.000 0.917 199 R CA 0.671 56.528 56.100 -0.405 0.000 1.073 199 R CB -0.566 29.277 30.300 -0.762 0.000 1.056 199 R HN 1.056 nan 8.270 nan 0.000 0.506 200 G N 0.381 109.131 108.800 -0.084 0.000 2.305 200 G HA2 0.146 4.119 3.960 0.021 0.000 0.243 200 G HA3 0.146 4.119 3.960 0.021 0.000 0.243 200 G C -0.051 174.835 174.900 -0.023 0.000 1.288 200 G CA -0.156 44.917 45.100 -0.044 0.000 0.901 200 G HN 0.331 nan 8.290 nan 0.000 0.516 201 A N 3.416 126.223 122.820 -0.022 0.000 2.981 201 A HA 0.388 4.720 4.320 0.021 0.000 0.280 201 A C 0.895 178.478 177.584 -0.002 0.000 1.797 201 A CA -0.195 51.837 52.037 -0.009 0.000 1.456 201 A CB -0.539 18.453 19.000 -0.014 0.000 1.057 201 A HN 0.714 nan 8.150 nan 0.000 0.602 202 K N 0.858 121.260 120.400 0.003 0.000 2.259 202 K HA 0.395 4.728 4.320 0.021 0.000 0.252 202 K C 0.375 176.978 176.600 0.005 0.000 0.936 202 K CA -0.756 55.532 56.287 0.002 0.000 0.810 202 K CB 2.061 34.560 32.500 -0.002 0.000 1.143 202 K HN 0.366 nan 8.250 nan 0.000 0.427 203 E N 2.200 122.402 120.200 0.003 0.000 2.086 203 E HA -0.302 4.061 4.350 0.021 0.000 0.200 203 E C 1.655 178.257 176.600 0.002 0.000 1.012 203 E CA 2.032 58.435 56.400 0.005 0.000 0.812 203 E CB -0.121 29.581 29.700 0.003 0.000 0.743 203 E HN 0.799 nan 8.360 nan 0.000 0.453 204 A N 0.886 123.702 122.820 -0.007 0.000 2.024 204 A HA -0.161 4.171 4.320 0.021 0.000 0.220 204 A C 1.539 179.110 177.584 -0.022 0.000 1.164 204 A CA 1.457 53.483 52.037 -0.017 0.000 0.643 204 A CB -0.260 18.724 19.000 -0.027 0.000 0.806 204 A HN 0.265 nan 8.150 nan 0.000 0.451 205 N N -0.375 118.319 118.700 -0.010 0.000 2.235 205 N HA 0.227 4.980 4.740 0.021 0.000 0.209 205 N C -0.143 175.380 175.510 0.021 0.000 1.122 205 N CA -0.028 53.020 53.050 -0.004 0.000 0.845 205 N CB 0.081 38.573 38.487 0.008 0.000 1.004 205 N HN 0.422 nan 8.380 nan 0.000 0.499 206 L N 0.335 121.574 121.223 0.026 0.000 2.467 206 L HA -0.015 4.337 4.340 0.021 0.000 0.270 206 L C 1.873 178.785 176.870 0.070 0.000 1.205 206 L CA -0.272 54.605 54.840 0.061 0.000 0.828 206 L CB 0.402 42.495 42.059 0.057 0.000 1.101 206 L HN 0.086 nan 8.230 nan 0.000 0.479 207 Y N 1.376 121.683 120.300 0.011 0.000 2.128 207 Y HA -0.311 4.240 4.550 0.001 0.000 0.284 207 Y C 2.476 178.379 175.900 0.006 0.000 1.154 207 Y CA 2.174 60.279 58.100 0.008 0.000 1.149 207 Y CB 0.057 38.522 38.460 0.008 0.000 0.976 207 Y HN 0.665 nan 8.280 nan 0.000 0.505 208 S N 0.076 115.904 115.700 0.212 0.000 2.442 208 S HA -0.154 4.328 4.470 0.021 0.000 0.236 208 S C 1.648 176.255 174.600 0.012 0.000 1.007 208 S CA 1.354 59.631 58.200 0.128 0.000 0.965 208 S CB -0.179 63.092 63.200 0.119 0.000 0.773 208 S HN 0.534 nan 8.310 nan 0.000 0.504 209 E N 0.367 120.559 120.200 -0.013 0.000 2.216 209 E HA 0.137 4.500 4.350 0.021 0.000 0.192 209 E C 1.784 178.343 176.600 -0.069 0.000 0.973 209 E CA 0.357 56.739 56.400 -0.030 0.000 0.851 209 E CB 0.008 29.699 29.700 -0.015 0.000 0.804 209 E HN 0.408 nan 8.360 nan 0.000 0.477 210 I N 1.271 121.770 120.570 -0.119 0.000 2.429 210 I HA 0.055 4.237 4.170 0.021 0.000 0.247 210 I C 1.306 177.299 176.117 -0.207 0.000 1.099 210 I CA 0.160 61.372 61.300 -0.146 0.000 1.422 210 I CB -1.226 36.687 38.000 -0.145 0.000 1.112 210 I HN -0.206 nan 8.210 nan 0.000 0.430 211 A N 1.452 124.039 122.820 -0.389 0.000 2.561 211 A HA -0.014 4.319 4.320 0.021 0.000 0.234 211 A C 0.807 178.279 177.584 -0.186 0.000 1.055 211 A CA 0.215 52.000 52.037 -0.421 0.000 0.756 211 A CB -0.128 18.365 19.000 -0.844 0.000 0.986 211 A HN 0.498 nan 8.150 nan 0.000 0.505 212 E N -1.048 119.081 120.200 -0.118 0.000 2.416 212 E HA -0.182 4.181 4.350 0.021 0.000 0.249 212 E C 0.209 176.789 176.600 -0.033 0.000 1.124 212 E CA 1.590 57.961 56.400 -0.049 0.000 0.732 212 E CB -2.002 27.684 29.700 -0.023 0.000 1.286 212 E HN 1.853 nan 8.360 nan 0.000 0.394 213 G N -0.547 108.232 108.800 -0.035 0.000 2.489 213 G HA2 0.587 4.559 3.960 0.021 0.000 0.291 213 G HA3 0.587 4.559 3.960 0.021 0.000 0.291 213 G C -0.644 174.254 174.900 -0.002 0.000 1.487 213 G CA -0.365 44.726 45.100 -0.014 0.000 0.795 213 G HN 0.282 nan 8.290 nan 0.000 0.513 214 I N -1.942 118.641 120.570 0.023 0.000 3.174 214 I HA 0.977 5.159 4.170 0.021 0.000 0.313 214 I C -0.274 175.885 176.117 0.071 0.000 1.155 214 I CA -1.093 60.239 61.300 0.055 0.000 0.977 214 I CB 2.502 40.549 38.000 0.078 0.000 1.248 214 I HN 1.148 nan 8.210 nan 0.000 0.453 215 S N 1.193 116.959 115.700 0.110 0.000 2.565 215 S HA 0.539 5.021 4.470 0.021 0.000 0.274 215 S C -0.908 173.755 174.600 0.104 0.000 1.144 215 S CA -0.798 57.459 58.200 0.095 0.000 0.849 215 S CB 1.226 64.459 63.200 0.054 0.000 1.103 215 S HN 0.786 nan 8.310 nan 0.000 0.455 216 S N 0.946 116.631 115.700 -0.026 0.000 2.645 216 S HA 0.868 5.351 4.470 0.021 0.000 0.266 216 S C -0.905 173.678 174.600 -0.028 0.000 1.258 216 S CA -0.421 57.590 58.200 -0.316 0.000 0.990 216 S CB 0.212 63.128 63.200 -0.472 0.000 0.967 216 S HN 1.146 nan 8.310 nan 0.000 0.556 217 Y N -3.591 116.544 120.300 -0.274 0.000 2.641 217 Y HA 0.579 5.145 4.550 0.026 0.000 0.333 217 Y C 0.129 175.953 175.900 -0.128 0.000 1.174 217 Y CA -0.836 57.183 58.100 -0.135 0.000 1.057 217 Y CB 0.382 38.811 38.460 -0.053 0.000 1.322 217 Y HN 0.881 nan 8.280 nan 0.000 0.457 218 G N 0.889 109.746 108.800 0.094 0.000 2.305 218 G HA2 -0.186 3.786 3.960 0.021 0.000 0.287 218 G HA3 -0.186 3.786 3.960 0.021 0.000 0.287 218 G C -0.357 174.490 174.900 -0.088 0.000 1.036 218 G CA 0.073 45.222 45.100 0.082 0.000 0.887 218 G HN 0.885 nan 8.290 nan 0.000 0.505 219 V N 0.039 119.891 119.914 -0.104 0.000 2.740 219 V HA 0.450 4.583 4.120 0.021 0.000 0.303 219 V C 1.960 178.031 176.094 -0.038 0.000 1.054 219 V CA 1.182 63.408 62.300 -0.124 0.000 1.106 219 V CB 0.786 32.546 31.823 -0.105 0.000 0.957 219 V HN 1.073 nan 8.190 nan 0.000 0.486 220 T N 2.795 117.334 114.554 -0.024 0.000 12.892 220 T HA -0.278 4.084 4.350 0.021 0.000 0.418 220 T C 0.530 175.302 174.700 0.119 0.000 1.450 220 T CA 1.847 63.969 62.100 0.036 0.000 2.382 220 T CB -0.562 68.315 68.868 0.016 0.000 2.816 220 T HN 0.762 nan 8.240 nan 0.000 0.702 221 R N 1.696 122.275 120.500 0.131 0.000 2.451 221 R HA 0.621 4.973 4.340 0.021 0.000 0.307 221 R C -0.877 175.606 176.300 0.305 0.000 0.965 221 R CA -0.673 55.585 56.100 0.264 0.000 0.865 221 R CB 1.692 32.042 30.300 0.083 0.000 1.174 221 R HN 0.464 nan 8.270 nan 0.000 0.455 222 H N 2.478 121.736 119.070 0.315 0.000 2.771 222 H HA 0.237 4.804 4.556 0.019 0.000 0.361 222 H C 0.273 175.701 175.328 0.166 0.000 1.108 222 H CA -0.607 55.557 56.048 0.194 0.000 1.201 222 H CB 1.618 31.470 29.762 0.150 0.000 1.681 222 H HN 0.523 nan 8.280 nan 0.000 0.534 223 R N 1.400 121.732 120.500 -0.280 0.000 2.261 223 R HA -0.131 4.221 4.340 0.021 0.000 0.236 223 R C 1.142 177.421 176.300 -0.035 0.000 1.141 223 R CA 1.347 57.317 56.100 -0.217 0.000 1.001 223 R CB -0.052 30.015 30.300 -0.389 0.000 0.866 223 R HN 0.664 nan 8.270 nan 0.000 0.468 224 H N -0.930 118.233 119.070 0.155 0.000 2.529 224 H HA 0.006 4.576 4.556 0.022 0.000 0.277 224 H C 1.978 177.141 175.328 -0.276 0.000 0.999 224 H CA 0.205 56.261 56.048 0.014 0.000 1.256 224 H CB 0.435 30.244 29.762 0.078 0.000 1.402 224 H HN -0.024 nan 8.280 nan 0.000 0.566 225 V N 2.375 122.176 119.914 -0.190 0.000 2.231 225 V HA -0.241 3.892 4.120 0.021 0.000 0.248 225 V C -0.318 175.497 176.094 -0.466 0.000 1.054 225 V CA 2.178 64.281 62.300 -0.329 0.000 1.015 225 V CB -1.312 30.352 31.823 -0.265 0.000 0.638 225 V HN 0.470 nan 8.190 nan 0.000 0.444 226 P HA -0.215 nan 4.420 nan 0.000 0.218 226 P C 1.565 178.669 177.300 -0.327 0.000 1.148 226 P CA 1.840 64.568 63.100 -0.619 0.000 0.822 226 P CB 0.074 31.173 31.700 -1.002 0.000 0.784 227 E N 0.014 120.053 120.200 -0.269 0.000 2.072 227 E HA -0.133 4.230 4.350 0.021 0.000 0.191 227 E C 2.190 178.661 176.600 -0.215 0.000 0.985 227 E CA 0.841 57.128 56.400 -0.187 0.000 0.801 227 E CB -0.410 29.236 29.700 -0.090 0.000 0.750 227 E HN 0.169 nan 8.360 nan 0.000 0.452 228 I N 1.137 121.575 120.570 -0.221 0.000 2.142 228 I HA -0.262 3.920 4.170 0.021 0.000 0.240 228 I C 2.300 178.324 176.117 -0.155 0.000 1.078 228 I CA 1.378 62.559 61.300 -0.197 0.000 1.343 228 I CB -0.295 37.544 38.000 -0.267 0.000 1.046 228 I HN 0.131 nan 8.210 nan 0.000 0.405 229 E N 0.327 120.433 120.200 -0.156 0.000 2.153 229 E HA -0.293 4.069 4.350 0.021 0.000 0.194 229 E C 2.104 178.636 176.600 -0.112 0.000 0.988 229 E CA 0.988 57.323 56.400 -0.108 0.000 0.811 229 E CB -0.185 29.463 29.700 -0.087 0.000 0.746 229 E HN 0.541 nan 8.360 nan 0.000 0.466 230 Q N 0.700 120.411 119.800 -0.148 0.000 2.020 230 Q HA -0.154 4.199 4.340 0.021 0.000 0.202 230 Q C 2.259 178.164 176.000 -0.159 0.000 0.982 230 Q CA 1.859 57.572 55.803 -0.149 0.000 0.838 230 Q CB -0.301 28.325 28.738 -0.187 0.000 0.899 230 Q HN 0.273 nan 8.270 nan 0.000 0.423 231 G N 1.124 109.805 108.800 -0.199 0.000 2.418 231 G HA2 -0.221 3.752 3.960 0.021 0.000 0.217 231 G HA3 -0.221 3.752 3.960 0.021 0.000 0.217 231 G C 1.424 176.276 174.900 -0.080 0.000 1.158 231 G CA 0.905 45.911 45.100 -0.157 0.000 0.771 231 G HN 0.326 nan 8.290 nan 0.000 0.545 232 L N 0.630 121.811 121.223 -0.070 0.000 2.072 232 L HA -0.040 4.312 4.340 0.021 0.000 0.205 232 L C 3.162 179.994 176.870 -0.064 0.000 1.079 232 L CA 1.121 55.935 54.840 -0.043 0.000 0.752 232 L CB -0.542 41.500 42.059 -0.028 0.000 0.906 232 L HN 0.170 nan 8.230 nan 0.000 0.436 233 S N -0.087 115.565 115.700 -0.079 0.000 2.368 233 S HA -0.179 4.303 4.470 0.021 0.000 0.225 233 S C 1.516 176.065 174.600 -0.085 0.000 1.030 233 S CA 1.394 59.538 58.200 -0.093 0.000 0.999 233 S CB -0.295 62.859 63.200 -0.077 0.000 0.844 233 S HN 0.437 nan 8.310 nan 0.000 0.459 234 D N 1.045 121.403 120.400 -0.071 0.000 2.149 234 D HA -0.066 4.587 4.640 0.021 0.000 0.198 234 D C 2.003 178.277 176.300 -0.043 0.000 0.990 234 D CA 0.834 54.801 54.000 -0.055 0.000 0.839 234 D CB -0.406 40.362 40.800 -0.053 0.000 0.948 234 D HN 0.258 nan 8.370 nan 0.000 0.460 235 V N 1.087 120.978 119.914 -0.039 0.000 2.407 235 V HA -0.082 4.050 4.120 0.021 0.000 0.245 235 V C 2.378 178.453 176.094 -0.032 0.000 1.041 235 V CA 1.554 63.841 62.300 -0.022 0.000 1.040 235 V CB -0.665 31.156 31.823 -0.004 0.000 0.671 235 V HN 0.165 nan 8.190 nan 0.000 0.455 236 A N -1.317 121.462 122.820 -0.069 0.000 2.167 236 A HA -0.084 4.248 4.320 0.021 0.000 0.214 236 A C 1.271 178.765 177.584 -0.149 0.000 1.151 236 A CA 0.553 52.514 52.037 -0.126 0.000 0.735 236 A CB -0.440 18.376 19.000 -0.307 0.000 0.802 236 A HN 0.677 nan 8.150 nan 0.000 0.467 237 Q N -0.677 119.061 119.800 -0.104 0.000 2.457 237 Q HA -0.178 4.174 4.340 0.021 0.000 0.283 237 Q C -0.103 175.836 176.000 -0.102 0.000 1.234 237 Q CA 0.789 56.546 55.803 -0.077 0.000 0.877 237 Q CB -2.075 26.639 28.738 -0.039 0.000 1.250 237 Q HN 0.583 nan 8.270 nan 0.000 0.481 238 S N -0.739 114.862 115.700 -0.166 0.000 2.543 238 S HA 0.373 4.855 4.470 0.021 0.000 0.274 238 S C -1.347 173.156 174.600 -0.162 0.000 1.149 238 S CA -1.030 57.069 58.200 -0.169 0.000 0.866 238 S CB 1.569 64.608 63.200 -0.268 0.000 1.111 238 S HN 0.156 nan 8.310 nan 0.000 0.457 239 K N 2.923 123.273 120.400 -0.083 0.000 2.412 239 K HA 0.280 4.612 4.320 0.021 0.000 0.284 239 K C -0.920 175.652 176.600 -0.047 0.000 1.046 239 K CA 0.116 56.373 56.287 -0.050 0.000 0.999 239 K CB 0.103 32.598 32.500 -0.008 0.000 0.941 239 K HN 0.507 nan 8.250 nan 0.000 0.474 240 V N 4.329 124.215 119.914 -0.047 0.000 2.394 240 V HA 0.251 4.383 4.120 0.021 0.000 0.282 240 V C 0.055 176.161 176.094 0.021 0.000 1.031 240 V CA -0.579 61.716 62.300 -0.008 0.000 0.881 240 V CB 1.797 33.606 31.823 -0.022 0.000 0.982 240 V HN 0.709 nan 8.190 nan 0.000 0.451 241 T N 5.001 119.586 114.554 0.052 0.000 2.772 241 T HA 0.562 4.924 4.350 0.021 0.000 0.288 241 T C -0.178 174.564 174.700 0.070 0.000 0.994 241 T CA -0.352 61.785 62.100 0.061 0.000 0.951 241 T CB 1.317 70.227 68.868 0.070 0.000 0.933 241 T HN 0.654 nan 8.240 nan 0.000 0.447 242 V N 0.844 120.798 119.914 0.068 0.000 3.177 242 V HA 0.909 5.042 4.120 0.021 0.000 0.319 242 V C -0.005 176.154 176.094 0.108 0.000 1.125 242 V CA -0.950 61.400 62.300 0.084 0.000 1.029 242 V CB 2.000 33.866 31.823 0.071 0.000 1.119 242 V HN 0.697 nan 8.190 nan 0.000 0.452 243 S N 1.244 117.018 115.700 0.123 0.000 2.498 243 S HA 0.721 5.203 4.470 0.021 0.000 0.317 243 S C -1.300 173.409 174.600 0.182 0.000 1.090 243 S CA -0.443 57.831 58.200 0.124 0.000 1.089 243 S CB 0.479 63.732 63.200 0.088 0.000 0.997 243 S HN 1.030 nan 8.310 nan 0.000 0.470 244 F N 4.256 124.193 119.950 -0.021 0.000 2.539 244 F HA 0.569 5.109 4.527 0.022 0.000 0.328 244 F C -0.795 174.916 175.800 -0.149 0.000 1.148 244 F CA -0.290 57.660 58.000 -0.083 0.000 0.940 244 F CB 1.741 40.678 39.000 -0.105 0.000 1.194 244 F HN 0.422 nan 8.300 nan 0.000 0.438 245 T N 7.682 121.810 114.554 -0.710 0.000 2.833 245 T HA 0.417 4.780 4.350 0.021 0.000 0.297 245 T C -2.834 171.286 174.700 -0.966 0.000 1.015 245 T CA -1.367 60.282 62.100 -0.752 0.000 0.963 245 T CB 1.537 70.227 68.868 -0.296 0.000 0.955 245 T HN 0.268 nan 8.240 nan 0.000 0.449 246 P HA 0.485 nan 4.420 nan 0.000 0.276 246 P C -0.843 175.897 177.300 -0.934 0.000 1.244 246 P CA -0.511 61.810 63.100 -1.298 0.000 0.801 246 P CB 0.535 31.062 31.700 -1.956 0.000 1.006 247 H N -0.138 118.778 119.070 -0.256 0.000 2.865 247 H HA 0.459 5.027 4.556 0.020 0.000 0.362 247 H C -1.098 174.455 175.328 0.375 0.000 1.114 247 H CA -0.704 55.394 56.048 0.082 0.000 1.208 247 H CB 1.050 30.824 29.762 0.021 0.000 1.727 247 H HN 0.199 nan 8.280 nan 0.000 0.534 248 L N 3.526 125.027 121.223 0.464 0.000 2.260 248 L HA 0.364 4.716 4.340 0.021 0.000 0.289 248 L C -0.848 176.109 176.870 0.145 0.000 1.057 248 L CA -0.233 54.760 54.840 0.254 0.000 0.811 248 L CB 0.243 42.321 42.059 0.032 0.000 1.184 248 L HN 0.573 nan 8.230 nan 0.000 0.429 249 M N 7.408 127.073 119.600 0.109 0.000 2.318 249 M HA 0.394 4.886 4.480 0.021 0.000 0.347 249 M C -2.136 174.164 176.300 0.000 0.000 1.175 249 M CA -2.200 53.131 55.300 0.052 0.000 1.075 249 M CB 1.196 33.822 32.600 0.043 0.000 1.614 249 M HN 0.379 nan 8.290 nan 0.000 0.456 250 P HA 0.214 nan 4.420 nan 0.000 0.237 250 P C -1.169 176.097 177.300 -0.057 0.000 1.788 250 P CA 0.102 63.162 63.100 -0.066 0.000 1.061 250 P CB -0.541 31.113 31.700 -0.077 0.000 1.967 251 M N -0.788 118.783 119.600 -0.049 0.000 2.643 251 M HA 0.384 4.876 4.480 0.021 0.000 0.276 251 M C -0.334 175.936 176.300 -0.051 0.000 1.200 251 M CA -0.905 54.367 55.300 -0.047 0.000 0.863 251 M CB 1.041 33.605 32.600 -0.059 0.000 1.711 251 M HN -0.277 nan 8.290 nan 0.000 0.492 252 I N 0.348 120.883 120.570 -0.059 0.000 2.188 252 I HA 0.055 4.237 4.170 0.021 0.000 0.237 252 I C 1.000 177.056 176.117 -0.101 0.000 1.073 252 I CA 0.902 62.151 61.300 -0.085 0.000 1.359 252 I CB -0.128 37.807 38.000 -0.109 0.000 1.083 252 I HN 0.644 nan 8.210 nan 0.000 0.412 253 R N 0.394 120.833 120.500 -0.102 0.000 2.758 253 R HA 0.639 4.992 4.340 0.021 0.000 0.265 253 R C -0.605 175.640 176.300 -0.091 0.000 1.016 253 R CA -0.266 55.773 56.100 -0.102 0.000 1.040 253 R CB 1.666 31.902 30.300 -0.107 0.000 1.152 253 R HN 0.353 nan 8.270 nan 0.000 0.503 254 G N 1.031 109.779 108.800 -0.086 0.000 2.697 254 G HA2 0.114 4.086 3.960 0.021 0.000 0.684 254 G HA3 0.114 4.086 3.960 0.021 0.000 0.684 254 G C -1.228 173.636 174.900 -0.061 0.000 1.274 254 G CA -0.787 44.266 45.100 -0.078 0.000 0.806 254 G HN 0.544 nan 8.290 nan 0.000 0.644 255 M N 1.475 121.048 119.600 -0.045 0.000 2.365 255 M HA 0.740 5.233 4.480 0.021 0.000 0.287 255 M C -1.362 174.957 176.300 0.031 0.000 1.154 255 M CA -0.738 54.550 55.300 -0.020 0.000 0.941 255 M CB 2.132 34.677 32.600 -0.093 0.000 1.704 255 M HN 0.928 nan 8.290 nan 0.000 0.479 256 Q N 2.467 122.321 119.800 0.091 0.000 2.315 256 Q HA 0.623 4.975 4.340 0.021 0.000 0.273 256 Q C -1.931 174.160 176.000 0.152 0.000 1.053 256 Q CA -0.531 55.331 55.803 0.098 0.000 0.817 256 Q CB 2.660 31.438 28.738 0.067 0.000 1.326 256 Q HN 0.780 nan 8.270 nan 0.000 0.423 257 S N 1.860 117.641 115.700 0.134 0.000 2.478 257 S HA 0.479 4.962 4.470 0.021 0.000 0.312 257 S C -1.103 173.523 174.600 0.043 0.000 1.094 257 S CA -0.435 57.848 58.200 0.139 0.000 1.081 257 S CB 1.722 65.027 63.200 0.176 0.000 1.007 257 S HN 0.579 nan 8.310 nan 0.000 0.475 258 T N 4.176 118.720 114.554 -0.016 0.000 2.770 258 T HA 0.461 4.824 4.350 0.021 0.000 0.297 258 T C -0.094 174.419 174.700 -0.312 0.000 0.997 258 T CA -0.246 61.747 62.100 -0.179 0.000 0.949 258 T CB -0.111 68.650 68.868 -0.180 0.000 0.941 258 T HN 0.429 nan 8.240 nan 0.000 0.457 259 I N 3.796 124.180 120.570 -0.310 0.000 2.321 259 I HA 0.331 4.513 4.170 0.021 0.000 0.291 259 I C -0.825 175.086 176.117 -0.342 0.000 0.998 259 I CA -0.952 60.217 61.300 -0.218 0.000 1.227 259 I CB 0.879 38.856 38.000 -0.037 0.000 1.368 259 I HN 0.562 nan 8.210 nan 0.000 0.466 260 Y N 6.257 126.598 120.300 0.067 0.000 2.385 260 Y HA 0.491 5.053 4.550 0.020 0.000 0.341 260 Y C 0.226 176.161 175.900 0.058 0.000 0.965 260 Y CA -0.882 57.252 58.100 0.058 0.000 1.180 260 Y CB 1.202 39.687 38.460 0.041 0.000 1.139 260 Y HN 0.341 nan 8.280 nan 0.000 0.502 261 V N -0.124 119.888 119.914 0.163 0.000 3.046 261 V HA 0.629 4.762 4.120 0.021 0.000 0.316 261 V C -0.681 175.473 176.094 0.100 0.000 1.104 261 V CA -1.268 61.102 62.300 0.117 0.000 1.006 261 V CB 2.219 34.094 31.823 0.086 0.000 1.058 261 V HN 0.683 nan 8.190 nan 0.000 0.440 262 E N 2.376 122.619 120.200 0.072 0.000 2.156 262 E HA 0.511 4.874 4.350 0.021 0.000 0.279 262 E C -0.490 176.132 176.600 0.036 0.000 0.965 262 E CA -0.694 55.736 56.400 0.050 0.000 0.789 262 E CB 1.387 31.106 29.700 0.032 0.000 1.098 262 E HN 0.765 nan 8.360 nan 0.000 0.397 263 M N 2.662 122.283 119.600 0.036 0.000 2.241 263 M HA 0.295 4.787 4.480 0.021 0.000 0.335 263 M C 0.326 176.632 176.300 0.011 0.000 1.122 263 M CA -0.362 54.955 55.300 0.028 0.000 1.164 263 M CB 1.199 33.819 32.600 0.033 0.000 1.459 263 M HN 0.601 nan 8.290 nan 0.000 0.461 264 A N 3.053 125.876 122.820 0.005 0.000 2.366 264 A HA 0.441 4.773 4.320 0.021 0.000 0.249 264 A C -2.361 175.223 177.584 -0.001 0.000 1.084 264 A CA -1.263 50.770 52.037 -0.007 0.000 0.794 264 A CB -0.774 18.222 19.000 -0.007 0.000 1.034 264 A HN 0.475 nan 8.150 nan 0.000 0.491 265 P HA 0.188 nan 4.420 nan 0.000 0.261 265 P C 1.023 178.325 177.300 0.003 0.000 1.173 265 P CA 2.077 65.177 63.100 -0.001 0.000 0.760 265 P CB 0.391 32.089 31.700 -0.004 0.000 0.783 266 G N 1.289 110.092 108.800 0.005 0.000 2.234 266 G HA2 -0.245 3.727 3.960 0.021 0.000 0.260 266 G HA3 -0.245 3.727 3.960 0.021 0.000 0.260 266 G C 0.237 175.143 174.900 0.009 0.000 0.987 266 G CA 0.087 45.191 45.100 0.007 0.000 0.625 266 G HN 0.540 nan 8.290 nan 0.000 0.532 267 V N 1.246 121.166 119.914 0.011 0.000 2.732 267 V HA 0.652 4.785 4.120 0.021 0.000 0.297 267 V C 0.898 177.003 176.094 0.018 0.000 1.060 267 V CA -0.157 62.152 62.300 0.015 0.000 1.038 267 V CB 1.384 33.217 31.823 0.017 0.000 1.003 267 V HN 0.467 nan 8.190 nan 0.000 0.481 268 R N 0.865 121.377 120.500 0.020 0.000 2.888 268 R HA 0.399 4.751 4.340 0.021 0.000 0.266 268 R C 1.301 177.618 176.300 0.028 0.000 1.020 268 R CA -0.052 56.061 56.100 0.022 0.000 0.963 268 R CB 1.382 31.691 30.300 0.015 0.000 1.197 268 R HN 0.846 nan 8.270 nan 0.000 0.481 269 T N -1.406 113.165 114.554 0.029 0.000 2.803 269 T HA -0.176 4.186 4.350 0.021 0.000 0.269 269 T C 1.316 176.037 174.700 0.035 0.000 1.052 269 T CA 1.424 63.545 62.100 0.034 0.000 1.136 269 T CB -0.169 68.716 68.868 0.029 0.000 0.864 269 T HN 0.603 nan 8.240 nan 0.000 0.467 270 E N 2.097 122.307 120.200 0.016 0.000 2.118 270 E HA -0.181 4.182 4.350 0.021 0.000 0.195 270 E C 1.818 178.454 176.600 0.060 0.000 0.992 270 E CA 1.410 57.820 56.400 0.017 0.000 0.804 270 E CB -0.649 29.046 29.700 -0.008 0.000 0.741 270 E HN 0.603 nan 8.360 nan 0.000 0.458 271 D N 1.210 121.635 120.400 0.042 0.000 2.117 271 D HA -0.061 4.591 4.640 0.021 0.000 0.198 271 D C 2.334 178.660 176.300 0.044 0.000 0.982 271 D CA 0.669 54.692 54.000 0.038 0.000 0.828 271 D CB -0.161 40.654 40.800 0.025 0.000 0.967 271 D HN 0.201 nan 8.370 nan 0.000 0.464 272 L N 0.486 121.739 121.223 0.051 0.000 2.046 272 L HA -0.174 4.179 4.340 0.021 0.000 0.208 272 L C 2.618 179.517 176.870 0.047 0.000 1.077 272 L CA 1.073 55.940 54.840 0.045 0.000 0.747 272 L CB -0.794 41.295 42.059 0.050 0.000 0.896 272 L HN 0.206 nan 8.230 nan 0.000 0.432 273 H N 0.475 119.532 119.070 -0.021 0.000 2.321 273 H HA -0.221 4.348 4.556 0.021 0.000 0.300 273 H C 2.275 177.592 175.328 -0.019 0.000 1.087 273 H CA 2.196 58.224 56.048 -0.033 0.000 1.319 273 H CB 0.256 29.982 29.762 -0.060 0.000 1.379 273 H HN 0.254 nan 8.280 nan 0.000 0.501 274 Q N 0.714 120.573 119.800 0.098 0.000 2.084 274 Q HA -0.167 4.186 4.340 0.021 0.000 0.202 274 Q C 2.483 178.461 176.000 -0.037 0.000 0.978 274 Q CA 2.034 57.862 55.803 0.041 0.000 0.844 274 Q CB -0.260 28.514 28.738 0.059 0.000 0.898 274 Q HN 0.370 nan 8.270 nan 0.000 0.426 275 Q N -0.261 119.521 119.800 -0.030 0.000 2.084 275 Q HA -0.090 4.263 4.340 0.021 0.000 0.202 275 Q C 1.892 177.839 176.000 -0.088 0.000 0.978 275 Q CA 1.726 57.498 55.803 -0.050 0.000 0.844 275 Q CB -0.334 28.387 28.738 -0.029 0.000 0.898 275 Q HN 0.545 nan 8.270 nan 0.000 0.426 276 L N -0.123 121.051 121.223 -0.081 0.000 2.056 276 L HA -0.134 4.219 4.340 0.021 0.000 0.207 276 L C 2.543 179.377 176.870 -0.060 0.000 1.078 276 L CA 1.443 56.256 54.840 -0.045 0.000 0.749 276 L CB -0.456 41.597 42.059 -0.011 0.000 0.901 276 L HN 0.205 nan 8.230 nan 0.000 0.433 277 K N -0.407 119.892 120.400 -0.168 0.000 2.097 277 K HA -0.158 4.174 4.320 0.021 0.000 0.206 277 K C 2.021 178.580 176.600 -0.069 0.000 1.049 277 K CA 1.796 57.999 56.287 -0.139 0.000 0.933 277 K CB 0.018 32.399 32.500 -0.197 0.000 0.717 277 K HN 0.235 nan 8.250 nan 0.000 0.442 278 T N 0.046 114.551 114.554 -0.082 0.000 2.770 278 T HA -0.065 4.297 4.350 0.021 0.000 0.263 278 T C 1.885 176.512 174.700 -0.122 0.000 1.039 278 T CA 1.502 63.556 62.100 -0.077 0.000 1.142 278 T CB -0.133 68.695 68.868 -0.067 0.000 0.868 278 T HN 0.179 nan 8.240 nan 0.000 0.435 279 S N 0.498 116.068 115.700 -0.218 0.000 2.419 279 S HA -0.056 4.426 4.470 0.021 0.000 0.233 279 S C 0.893 175.178 174.600 -0.524 0.000 1.016 279 S CA 0.989 58.937 58.200 -0.421 0.000 0.974 279 S CB -0.251 62.564 63.200 -0.641 0.000 0.786 279 S HN 0.577 nan 8.310 nan 0.000 0.492 280 Y N 0.976 121.263 120.300 -0.020 0.000 2.641 280 Y HA 0.234 4.796 4.550 0.021 0.000 0.248 280 Y C 1.732 177.621 175.900 -0.017 0.000 1.170 280 Y CA -1.077 57.018 58.100 -0.009 0.000 1.201 280 Y CB -0.475 37.985 38.460 -0.000 0.000 1.232 280 Y HN 0.356 nan 8.280 nan 0.000 0.537 281 E N -0.084 120.158 120.200 0.070 0.000 2.130 281 E HA -0.217 4.145 4.350 0.021 0.000 0.196 281 E C 0.218 176.838 176.600 0.033 0.000 0.998 281 E CA 1.973 58.394 56.400 0.035 0.000 0.806 281 E CB -0.140 29.561 29.700 0.001 0.000 0.738 281 E HN 0.290 nan 8.360 nan 0.000 0.459 282 D N 0.838 121.259 120.400 0.036 0.000 2.368 282 D HA 0.081 4.733 4.640 0.021 0.000 0.218 282 D C -0.352 175.966 176.300 0.031 0.000 1.112 282 D CA 0.110 54.123 54.000 0.022 0.000 0.834 282 D CB 0.300 41.106 40.800 0.011 0.000 0.953 282 D HN 0.154 nan 8.370 nan 0.000 0.505 283 E N 1.179 121.424 120.200 0.074 0.000 2.194 283 E HA 0.034 4.397 4.350 0.021 0.000 0.284 283 E C 1.068 177.669 176.600 0.002 0.000 1.035 283 E CA -0.101 56.345 56.400 0.077 0.000 0.836 283 E CB 2.188 32.011 29.700 0.204 0.000 1.070 283 E HN 0.049 nan 8.360 nan 0.000 0.401 284 E N 2.810 122.928 120.200 -0.138 0.000 2.051 284 E HA -0.176 4.186 4.350 0.021 0.000 0.192 284 E C 0.705 177.196 176.600 -0.183 0.000 0.991 284 E CA 1.595 57.819 56.400 -0.293 0.000 0.799 284 E CB -0.079 29.198 29.700 -0.704 0.000 0.748 284 E HN 0.450 nan 8.360 nan 0.000 0.449 285 F N -0.330 119.687 119.950 0.111 0.000 2.789 285 F HA 0.219 4.759 4.527 0.021 0.000 0.300 285 F C 0.202 176.076 175.800 0.123 0.000 1.132 285 F CA -0.021 58.027 58.000 0.079 0.000 1.404 285 F CB 0.408 39.338 39.000 -0.117 0.000 1.114 285 F HN -0.196 nan 8.300 nan 0.000 0.584 286 V N 2.180 122.196 119.914 0.169 0.000 2.350 286 V HA 0.333 4.466 4.120 0.021 0.000 0.285 286 V C -0.315 175.792 176.094 0.022 0.000 1.014 286 V CA -0.976 61.316 62.300 -0.013 0.000 0.831 286 V CB 1.273 32.835 31.823 -0.435 0.000 1.000 286 V HN -0.132 nan 8.190 nan 0.000 0.433 287 K N 3.907 124.351 120.400 0.074 0.000 2.235 287 K HA 0.599 4.932 4.320 0.021 0.000 0.266 287 K C -0.748 175.824 176.600 -0.045 0.000 0.980 287 K CA -0.640 55.641 56.287 -0.010 0.000 0.849 287 K CB 2.431 34.849 32.500 -0.136 0.000 1.098 287 K HN 0.371 nan 8.250 nan 0.000 0.445 288 V N 5.220 125.105 119.914 -0.048 0.000 2.350 288 V HA 0.279 4.411 4.120 0.021 0.000 0.276 288 V C 0.513 176.562 176.094 -0.075 0.000 1.028 288 V CA -0.776 61.484 62.300 -0.065 0.000 0.860 288 V CB 0.697 32.460 31.823 -0.099 0.000 0.990 288 V HN 0.536 nan 8.190 nan 0.000 0.453 289 L N 3.273 124.461 121.223 -0.058 0.000 2.466 289 L HA 0.409 4.762 4.340 0.021 0.000 0.257 289 L C 0.457 177.368 176.870 0.067 0.000 1.189 289 L CA -0.693 54.123 54.840 -0.039 0.000 0.813 289 L CB 0.374 42.405 42.059 -0.047 0.000 1.118 289 L HN 0.500 nan 8.230 nan 0.000 0.471 290 D N 0.837 121.261 120.400 0.040 0.000 2.382 290 D HA 0.036 4.688 4.640 0.021 0.000 0.240 290 D C 0.014 176.267 176.300 -0.079 0.000 1.146 290 D CA 0.039 54.062 54.000 0.038 0.000 0.897 290 D CB 0.571 41.352 40.800 -0.031 0.000 1.197 290 D HN 0.423 nan 8.370 nan 0.000 0.432 291 E N -0.156 119.874 120.200 -0.282 0.000 2.502 291 E HA 0.194 4.556 4.350 0.021 0.000 0.261 291 E C 1.115 177.583 176.600 -0.220 0.000 0.974 291 E CA 0.586 56.779 56.400 -0.346 0.000 0.936 291 E CB 0.402 29.841 29.700 -0.435 0.000 0.926 291 E HN 0.700 nan 8.360 nan 0.000 0.459 292 G N 1.881 110.519 108.800 -0.270 0.000 2.253 292 G HA2 -0.298 3.675 3.960 0.021 0.000 0.251 292 G HA3 -0.298 3.675 3.960 0.021 0.000 0.251 292 G C 0.326 175.322 174.900 0.161 0.000 0.998 292 G CA 0.128 45.238 45.100 0.017 0.000 0.621 292 G HN 0.449 nan 8.290 nan 0.000 0.524 293 V N 1.991 121.925 119.914 0.033 0.000 2.455 293 V HA 0.458 4.590 4.120 0.021 0.000 0.273 293 V C 0.918 177.158 176.094 0.243 0.000 1.045 293 V CA -0.430 61.930 62.300 0.099 0.000 0.976 293 V CB 1.603 33.437 31.823 0.018 0.000 0.993 293 V HN 0.306 nan 8.190 nan 0.000 0.475 294 V N 8.579 128.657 119.914 0.274 0.000 2.432 294 V HA 0.279 4.412 4.120 0.021 0.000 0.271 294 V C -1.479 174.723 176.094 0.181 0.000 1.046 294 V CA -1.266 61.214 62.300 0.300 0.000 0.945 294 V CB 1.064 32.965 31.823 0.130 0.000 0.992 294 V HN 0.800 nan 8.190 nan 0.000 0.471 295 P HA 0.436 nan 4.420 nan 0.000 0.274 295 P C -0.729 176.653 177.300 0.136 0.000 1.237 295 P CA -0.645 62.558 63.100 0.172 0.000 0.793 295 P CB 1.239 33.061 31.700 0.204 0.000 0.977 296 R N -0.409 120.171 120.500 0.133 0.000 2.575 296 R HA 0.275 4.627 4.340 0.021 0.000 0.293 296 R C 1.492 177.887 176.300 0.160 0.000 0.983 296 R CA -0.293 55.908 56.100 0.170 0.000 0.887 296 R CB 1.343 31.724 30.300 0.134 0.000 1.184 296 R HN 0.525 nan 8.270 nan 0.000 0.445 297 T N -1.248 113.389 114.554 0.138 0.000 2.881 297 T HA -0.167 4.196 4.350 0.021 0.000 0.270 297 T C 1.190 175.905 174.700 0.024 0.000 1.068 297 T CA 1.445 63.553 62.100 0.014 0.000 1.131 297 T CB -0.289 68.541 68.868 -0.063 0.000 0.871 297 T HN 0.655 nan 8.240 nan 0.000 0.479 298 H N 2.060 121.152 119.070 0.037 0.000 2.422 298 H HA 0.049 4.618 4.556 0.021 0.000 0.298 298 H C 2.203 177.560 175.328 0.050 0.000 1.098 298 H CA 1.463 57.579 56.048 0.114 0.000 1.315 298 H CB -0.499 29.384 29.762 0.202 0.000 1.382 298 H HN 0.393 nan 8.280 nan 0.000 0.523 299 N N 0.500 119.242 118.700 0.070 0.000 2.512 299 N HA -0.062 4.690 4.740 0.021 0.000 0.183 299 N C 1.351 176.814 175.510 -0.078 0.000 1.073 299 N CA 1.141 54.163 53.050 -0.047 0.000 0.911 299 N CB 0.388 38.863 38.487 -0.020 0.000 0.964 299 N HN 0.471 nan 8.380 nan 0.000 0.447 300 V N -2.690 117.164 119.914 -0.099 0.000 3.477 300 V HA 0.307 4.439 4.120 0.021 0.000 0.297 300 V C 0.773 176.867 176.094 -0.001 0.000 1.433 300 V CA -0.505 61.736 62.300 -0.099 0.000 1.052 300 V CB -0.214 31.481 31.823 -0.212 0.000 0.895 300 V HN -0.099 nan 8.190 nan 0.000 0.438 301 R N 1.828 122.341 120.500 0.022 0.000 2.486 301 R HA 0.331 4.684 4.340 0.021 0.000 0.303 301 R C 1.385 177.703 176.300 0.028 0.000 0.958 301 R CA 1.471 57.583 56.100 0.021 0.000 1.077 301 R CB -0.249 30.087 30.300 0.059 0.000 0.921 301 R HN 1.008 nan 8.270 nan 0.000 0.406 302 G N 2.470 111.258 108.800 -0.019 0.000 2.143 302 G HA2 -0.309 3.664 3.960 0.021 0.000 0.248 302 G HA3 -0.309 3.664 3.960 0.021 0.000 0.248 302 G C -0.192 174.699 174.900 -0.016 0.000 0.991 302 G CA 0.408 45.488 45.100 -0.033 0.000 0.689 302 G HN 0.865 nan 8.290 nan 0.000 0.522 303 S N -1.841 113.864 115.700 0.009 0.000 2.704 303 S HA 0.677 5.159 4.470 0.021 0.000 0.296 303 S C 0.174 174.725 174.600 -0.082 0.000 1.138 303 S CA -0.028 58.203 58.200 0.052 0.000 0.875 303 S CB 1.812 65.198 63.200 0.310 0.000 1.151 303 S HN 0.296 nan 8.310 nan 0.000 0.500 304 N N -0.842 117.715 118.700 -0.239 0.000 2.276 304 N HA 0.285 5.037 4.740 0.021 0.000 0.212 304 N C -1.327 173.951 175.510 -0.388 0.000 1.127 304 N CA -0.247 52.535 53.050 -0.447 0.000 0.834 304 N CB -0.249 37.743 38.487 -0.824 0.000 1.014 304 N HN 0.556 nan 8.380 nan 0.000 0.491 305 Y N -0.497 119.827 120.300 0.039 0.000 2.307 305 Y HA 0.363 4.925 4.550 0.020 0.000 0.324 305 Y C 0.476 176.364 175.900 -0.020 0.000 1.238 305 Y CA -0.986 57.178 58.100 0.107 0.000 1.280 305 Y CB 0.897 39.436 38.460 0.132 0.000 1.248 305 Y HN -0.053 nan 8.280 nan 0.000 0.508 306 C N 3.865 123.303 119.300 0.230 0.000 2.396 306 C HA 0.543 5.016 4.460 0.021 0.000 0.321 306 C C -0.932 174.204 174.990 0.243 0.000 1.233 306 C CA -0.516 58.566 59.018 0.106 0.000 1.440 306 C CB -0.768 26.989 27.740 0.029 0.000 2.110 306 C HN 0.928 nan 8.230 nan 0.000 0.473 307 H N 5.959 125.056 119.070 0.044 0.000 2.469 307 H HA 0.664 5.232 4.556 0.021 0.000 0.342 307 H C -0.089 175.252 175.328 0.022 0.000 1.115 307 H CA -0.634 55.429 56.048 0.025 0.000 1.204 307 H CB 1.772 31.551 29.762 0.028 0.000 1.492 307 H HN 0.817 nan 8.280 nan 0.000 0.499 308 M N 0.962 120.635 119.600 0.122 0.000 2.550 308 M HA 0.665 5.158 4.480 0.021 0.000 0.292 308 M C -1.237 175.093 176.300 0.049 0.000 1.221 308 M CA -0.840 54.510 55.300 0.083 0.000 0.873 308 M CB 2.742 35.369 32.600 0.044 0.000 1.727 308 M HN 0.380 nan 8.290 nan 0.000 0.459 309 S N 0.796 116.532 115.700 0.059 0.000 2.556 309 S HA 0.832 5.314 4.470 0.021 0.000 0.271 309 S C -1.559 172.940 174.600 -0.168 0.000 1.135 309 S CA -0.585 57.565 58.200 -0.084 0.000 0.858 309 S CB 2.311 65.445 63.200 -0.109 0.000 1.114 309 S HN 0.648 nan 8.310 nan 0.000 0.468 310 V N 3.603 123.292 119.914 -0.375 0.000 2.628 310 V HA 0.749 4.881 4.120 0.021 0.000 0.306 310 V C -1.277 174.474 176.094 -0.571 0.000 1.045 310 V CA -0.526 61.627 62.300 -0.246 0.000 0.905 310 V CB 1.127 32.926 31.823 -0.039 0.000 0.997 310 V HN 0.771 nan 8.190 nan 0.000 0.436 311 F N 3.518 123.491 119.950 0.039 0.000 2.599 311 F HA 0.676 5.216 4.527 0.021 0.000 0.311 311 F C -2.554 173.267 175.800 0.035 0.000 1.076 311 F CA -2.560 55.458 58.000 0.030 0.000 0.937 311 F CB 2.193 41.208 39.000 0.025 0.000 1.282 311 F HN 0.266 nan 8.300 nan 0.000 0.460 312 P HA 0.083 nan 4.420 nan 0.000 0.278 312 P C -1.070 176.320 177.300 0.150 0.000 1.238 312 P CA -0.115 63.070 63.100 0.142 0.000 0.794 312 P CB 1.496 33.254 31.700 0.096 0.000 0.955 313 D N 1.479 121.956 120.400 0.127 0.000 2.253 313 D HA 0.082 4.734 4.640 0.021 0.000 0.249 313 D C 1.166 177.516 176.300 0.082 0.000 1.049 313 D CA -0.524 53.550 54.000 0.123 0.000 0.929 313 D CB 1.381 42.264 40.800 0.139 0.000 1.176 313 D HN 0.293 nan 8.370 nan 0.000 0.437 314 R N 2.531 123.070 120.500 0.065 0.000 2.120 314 R HA 0.005 4.357 4.340 0.021 0.000 0.234 314 R C 0.624 176.945 176.300 0.034 0.000 1.123 314 R CA 0.650 56.775 56.100 0.042 0.000 0.975 314 R CB 0.018 30.335 30.300 0.027 0.000 0.866 314 R HN 0.503 nan 8.270 nan 0.000 0.446 315 I N 3.511 124.102 120.570 0.036 0.000 2.436 315 I HA 0.104 4.287 4.170 0.021 0.000 0.289 315 I C -2.040 174.098 176.117 0.035 0.000 1.083 315 I CA -2.083 59.233 61.300 0.028 0.000 1.372 315 I CB 1.040 39.053 38.000 0.022 0.000 1.408 315 I HN -0.010 nan 8.210 nan 0.000 0.516 316 P HA 0.006 nan 4.420 nan 0.000 0.262 316 P C 0.839 178.156 177.300 0.029 0.000 1.182 316 P CA 0.701 63.817 63.100 0.027 0.000 0.761 316 P CB 0.597 32.308 31.700 0.019 0.000 0.795 317 G N 1.980 110.800 108.800 0.032 0.000 2.217 317 G HA2 -0.245 3.728 3.960 0.021 0.000 0.246 317 G HA3 -0.245 3.728 3.960 0.021 0.000 0.246 317 G C 0.333 175.258 174.900 0.043 0.000 0.990 317 G CA -0.330 44.789 45.100 0.031 0.000 0.627 317 G HN 0.569 nan 8.290 nan 0.000 0.522 318 R N 0.481 121.015 120.500 0.056 0.000 2.720 318 R HA 0.791 5.144 4.340 0.021 0.000 0.272 318 R C 0.037 176.395 176.300 0.096 0.000 0.991 318 R CA 0.230 56.377 56.100 0.079 0.000 1.010 318 R CB 1.643 31.998 30.300 0.091 0.000 1.141 318 R HN 0.615 nan 8.270 nan 0.000 0.494 319 A N 2.219 125.108 122.820 0.114 0.000 2.527 319 A HA 0.688 5.021 4.320 0.021 0.000 0.293 319 A C -1.079 176.589 177.584 0.139 0.000 1.117 319 A CA -0.728 51.383 52.037 0.123 0.000 0.723 319 A CB 1.298 20.355 19.000 0.095 0.000 1.313 319 A HN 0.609 nan 8.150 nan 0.000 0.411 320 I N 1.199 121.864 120.570 0.157 0.000 2.436 320 I HA 0.430 4.613 4.170 0.021 0.000 0.289 320 I C -1.059 175.160 176.117 0.169 0.000 1.010 320 I CA -0.273 61.080 61.300 0.088 0.000 1.098 320 I CB 1.759 39.805 38.000 0.077 0.000 1.266 320 I HN 0.458 nan 8.210 nan 0.000 0.434 321 I N 6.877 127.472 120.570 0.043 0.000 2.406 321 I HA 0.469 4.651 4.170 0.021 0.000 0.290 321 I C -0.523 175.637 176.117 0.071 0.000 0.999 321 I CA -0.517 60.844 61.300 0.101 0.000 1.124 321 I CB 2.040 40.075 38.000 0.058 0.000 1.289 321 I HN 0.363 nan 8.210 nan 0.000 0.441 322 I N 4.716 125.394 120.570 0.180 0.000 2.404 322 I HA 0.345 4.528 4.170 0.021 0.000 0.293 322 I C -0.104 176.087 176.117 0.123 0.000 0.992 322 I CA -0.248 61.132 61.300 0.134 0.000 1.149 322 I CB 1.941 40.060 38.000 0.198 0.000 1.315 322 I HN 0.477 nan 8.210 nan 0.000 0.446 323 S N 6.471 122.225 115.700 0.089 0.000 2.672 323 S HA 0.733 5.215 4.470 0.021 0.000 0.291 323 S C -0.858 173.786 174.600 0.073 0.000 1.145 323 S CA -0.554 57.694 58.200 0.080 0.000 1.013 323 S CB 1.190 64.429 63.200 0.065 0.000 1.017 323 S HN 0.452 nan 8.310 nan 0.000 0.487 324 V N 3.965 123.917 119.914 0.064 0.000 2.914 324 V HA 0.940 5.072 4.120 0.021 0.000 0.314 324 V C -0.497 175.592 176.094 -0.009 0.000 1.084 324 V CA -0.886 61.433 62.300 0.032 0.000 0.963 324 V CB 1.268 33.109 31.823 0.030 0.000 1.025 324 V HN 1.027 nan 8.190 nan 0.000 0.432 325 I N -1.133 119.418 120.570 -0.030 0.000 3.229 325 I HA 0.634 4.816 4.170 0.021 0.000 0.313 325 I C -1.593 174.483 176.117 -0.067 0.000 1.317 325 I CA -0.677 60.590 61.300 -0.055 0.000 0.940 325 I CB 2.255 40.222 38.000 -0.055 0.000 1.315 325 I HN 0.663 nan 8.210 nan 0.000 0.484 326 D N 2.541 122.894 120.400 -0.079 0.000 2.347 326 D HA 0.148 4.800 4.640 0.021 0.000 0.235 326 D C 0.915 177.156 176.300 -0.099 0.000 1.149 326 D CA -0.260 53.689 54.000 -0.086 0.000 0.850 326 D CB 0.914 41.661 40.800 -0.088 0.000 1.061 326 D HN 0.705 nan 8.370 nan 0.000 0.487 327 N N 4.586 123.226 118.700 -0.100 0.000 2.258 327 N HA -0.201 4.552 4.740 0.021 0.000 0.187 327 N C 1.561 177.016 175.510 -0.092 0.000 1.012 327 N CA 0.867 53.853 53.050 -0.106 0.000 0.870 327 N CB -0.165 38.249 38.487 -0.121 0.000 0.977 327 N HN 0.500 nan 8.380 nan 0.000 0.434 328 L N 0.052 121.216 121.223 -0.099 0.000 2.341 328 L HA 0.068 4.421 4.340 0.021 0.000 0.214 328 L C 1.909 178.704 176.870 -0.125 0.000 1.115 328 L CA 0.122 54.902 54.840 -0.099 0.000 0.820 328 L CB 0.099 42.087 42.059 -0.118 0.000 0.944 328 L HN -0.001 nan 8.230 nan 0.000 0.452 329 V N -0.815 119.014 119.914 -0.142 0.000 3.064 329 V HA -0.017 4.115 4.120 0.021 0.000 0.215 329 V C 2.013 177.994 176.094 -0.188 0.000 1.167 329 V CA 0.571 62.763 62.300 -0.179 0.000 1.286 329 V CB -0.331 31.375 31.823 -0.195 0.000 1.103 329 V HN 0.112 nan 8.190 nan 0.000 0.510 330 K N 1.639 121.923 120.400 -0.193 0.000 2.362 330 K HA -0.029 4.303 4.320 0.021 0.000 0.200 330 K C 1.661 178.176 176.600 -0.141 0.000 1.046 330 K CA 1.420 57.589 56.287 -0.197 0.000 0.952 330 K CB -0.800 31.593 32.500 -0.179 0.000 0.753 330 K HN 0.498 nan 8.250 nan 0.000 0.466 331 G N -1.689 107.040 108.800 -0.119 0.000 2.880 331 G HA2 0.311 4.283 3.960 0.021 0.000 0.209 331 G HA3 0.311 4.283 3.960 0.021 0.000 0.209 331 G C 0.639 175.491 174.900 -0.081 0.000 1.157 331 G CA 0.528 45.571 45.100 -0.095 0.000 0.779 331 G HN 0.448 nan 8.290 nan 0.000 0.539 332 A N -0.533 122.230 122.820 -0.094 0.000 1.560 332 A HA 0.483 4.815 4.320 0.021 0.000 0.162 332 A C 1.938 179.462 177.584 -0.101 0.000 1.499 332 A CA 0.990 52.982 52.037 -0.074 0.000 2.670 332 A CB -0.836 18.137 19.000 -0.046 0.000 2.896 332 A HN 0.037 nan 8.150 nan 0.000 1.269 333 S N 0.768 116.393 115.700 -0.126 0.000 2.400 333 S HA -0.038 4.444 4.470 0.021 0.000 0.232 333 S C 1.863 176.340 174.600 -0.206 0.000 1.025 333 S CA 1.689 59.776 58.200 -0.188 0.000 0.993 333 S CB -0.536 62.536 63.200 -0.214 0.000 0.808 333 S HN 0.984 nan 8.310 nan 0.000 0.478 334 G N 0.882 109.561 108.800 -0.202 0.000 2.404 334 G HA2 -0.249 3.724 3.960 0.021 0.000 0.215 334 G HA3 -0.249 3.724 3.960 0.021 0.000 0.215 334 G C 1.279 176.049 174.900 -0.218 0.000 1.174 334 G CA 0.876 45.834 45.100 -0.236 0.000 0.780 334 G HN 0.527 nan 8.290 nan 0.000 0.537 335 Q N 0.099 119.786 119.800 -0.188 0.000 2.119 335 Q HA 0.101 4.453 4.340 0.021 0.000 0.201 335 Q C 2.743 178.711 176.000 -0.053 0.000 0.972 335 Q CA 1.428 57.144 55.803 -0.145 0.000 0.847 335 Q CB -0.301 28.354 28.738 -0.137 0.000 0.903 335 Q HN 0.394 nan 8.270 nan 0.000 0.433 336 A N 0.656 123.461 122.820 -0.025 0.000 1.883 336 A HA -0.195 4.137 4.320 0.021 0.000 0.217 336 A C 1.964 179.716 177.584 0.280 0.000 1.186 336 A CA 1.502 53.608 52.037 0.115 0.000 0.624 336 A CB -0.830 18.222 19.000 0.086 0.000 0.822 336 A HN 0.503 nan 8.150 nan 0.000 0.444 337 L N -0.281 121.032 121.223 0.149 0.000 2.093 337 L HA -0.143 4.209 4.340 0.021 0.000 0.208 337 L C 2.413 179.427 176.870 0.240 0.000 1.085 337 L CA 2.483 57.495 54.840 0.286 0.000 0.755 337 L CB -0.866 41.259 42.059 0.109 0.000 0.904 337 L HN 0.592 nan 8.230 nan 0.000 0.435 338 Q N -0.713 119.140 119.800 0.089 0.000 2.096 338 Q HA -0.230 4.123 4.340 0.021 0.000 0.204 338 Q C 1.860 177.939 176.000 0.132 0.000 0.982 338 Q CA 1.869 57.718 55.803 0.077 0.000 0.850 338 Q CB 0.003 28.713 28.738 -0.046 0.000 0.901 338 Q HN 0.614 nan 8.270 nan 0.000 0.422 339 N N 0.330 119.098 118.700 0.113 0.000 2.171 339 N HA -0.141 4.611 4.740 0.021 0.000 0.184 339 N C 1.735 177.319 175.510 0.124 0.000 1.021 339 N CA 0.723 53.831 53.050 0.097 0.000 0.854 339 N CB -0.294 38.225 38.487 0.054 0.000 0.994 339 N HN 0.198 nan 8.380 nan 0.000 0.426 340 L N 2.009 123.333 121.223 0.168 0.000 2.083 340 L HA -0.051 4.301 4.340 0.021 0.000 0.209 340 L C 1.655 178.685 176.870 0.266 0.000 1.083 340 L CA 1.432 56.340 54.840 0.112 0.000 0.752 340 L CB -0.758 41.310 42.059 0.016 0.000 0.899 340 L HN 0.048 nan 8.230 nan 0.000 0.433 341 N N 0.434 119.377 118.700 0.404 0.000 2.018 341 N HA -0.232 4.520 4.740 0.021 0.000 0.196 341 N C 1.937 177.679 175.510 0.386 0.000 1.043 341 N CA 2.350 55.695 53.050 0.493 0.000 0.856 341 N CB -0.506 38.193 38.487 0.353 0.000 1.042 341 N HN 0.689 nan 8.380 nan 0.000 0.423 342 I N -2.030 118.686 120.570 0.244 0.000 2.493 342 I HA -0.102 4.081 4.170 0.021 0.000 0.254 342 I C 1.967 178.162 176.117 0.129 0.000 1.160 342 I CA 1.046 62.448 61.300 0.170 0.000 1.445 342 I CB -0.378 37.695 38.000 0.122 0.000 1.086 342 I HN -0.025 nan 8.210 nan 0.000 0.433 343 M N 0.933 120.601 119.600 0.115 0.000 2.229 343 M HA -0.043 4.450 4.480 0.021 0.000 0.264 343 M C 1.807 178.144 176.300 0.063 0.000 1.063 343 M CA 1.701 57.033 55.300 0.054 0.000 1.114 343 M CB -0.137 32.465 32.600 0.005 0.000 1.387 343 M HN 0.289 nan 8.290 nan 0.000 0.420 344 L N -0.781 120.532 121.223 0.151 0.000 2.628 344 L HA 0.247 4.599 4.340 0.021 0.000 0.229 344 L C 1.134 178.113 176.870 0.182 0.000 1.137 344 L CA 0.018 54.978 54.840 0.200 0.000 0.909 344 L CB -0.123 42.121 42.059 0.308 0.000 1.137 344 L HN 0.581 nan 8.230 nan 0.000 0.470 345 G N -0.905 107.965 108.800 0.117 0.000 2.143 345 G HA2 -0.316 3.657 3.960 0.021 0.000 0.249 345 G HA3 -0.316 3.657 3.960 0.021 0.000 0.249 345 G C -0.087 174.740 174.900 -0.121 0.000 0.981 345 G CA -0.192 44.887 45.100 -0.035 0.000 0.665 345 G HN 0.265 nan 8.290 nan 0.000 0.528 346 Y N 0.065 120.449 120.300 0.140 0.000 2.432 346 Y HA 0.552 5.115 4.550 0.021 0.000 0.322 346 Y C -1.757 174.210 175.900 0.110 0.000 1.246 346 Y CA -2.417 55.764 58.100 0.133 0.000 1.268 346 Y CB 0.839 39.433 38.460 0.222 0.000 1.276 346 Y HN -0.063 nan 8.280 nan 0.000 0.499 347 P HA -0.027 nan 4.420 nan 0.000 0.265 347 P C 0.447 177.848 177.300 0.169 0.000 1.193 347 P CA 0.323 63.513 63.100 0.150 0.000 0.765 347 P CB 0.642 32.408 31.700 0.109 0.000 0.823 348 E N 1.982 122.273 120.200 0.152 0.000 2.130 348 E HA -0.224 4.139 4.350 0.021 0.000 0.196 348 E C 1.207 177.945 176.600 0.229 0.000 0.998 348 E CA 1.894 58.406 56.400 0.187 0.000 0.806 348 E CB -0.079 29.725 29.700 0.173 0.000 0.738 348 E HN 0.562 nan 8.360 nan 0.000 0.459 349 T N -1.809 112.858 114.554 0.188 0.000 3.148 349 T HA 0.036 4.398 4.350 0.021 0.000 0.253 349 T C 0.603 175.372 174.700 0.115 0.000 1.134 349 T CA 0.147 62.387 62.100 0.234 0.000 1.051 349 T CB -0.258 68.651 68.868 0.068 0.000 0.959 349 T HN -0.115 nan 8.240 nan 0.000 0.525 350 T N 2.642 117.214 114.554 0.030 0.000 2.822 350 T HA 0.385 4.748 4.350 0.021 0.000 0.288 350 T C 1.472 176.001 174.700 -0.284 0.000 0.991 350 T CA 0.716 62.711 62.100 -0.175 0.000 1.176 350 T CB -0.148 68.570 68.868 -0.251 0.000 0.951 350 T HN 0.773 nan 8.240 nan 0.000 0.526 351 G N 3.042 111.640 108.800 -0.337 0.000 2.203 351 G HA2 -0.245 3.727 3.960 0.021 0.000 0.263 351 G HA3 -0.245 3.727 3.960 0.021 0.000 0.263 351 G C 0.417 175.334 174.900 0.028 0.000 1.012 351 G CA 0.151 45.113 45.100 -0.229 0.000 0.749 351 G HN 0.733 nan 8.290 nan 0.000 0.512 352 L N -0.715 120.543 121.223 0.059 0.000 3.267 352 L HA 0.393 4.745 4.340 0.021 0.000 0.289 352 L C 1.552 178.568 176.870 0.244 0.000 1.260 352 L CA -0.211 54.733 54.840 0.174 0.000 1.034 352 L CB 0.452 42.542 42.059 0.051 0.000 1.413 352 L HN 0.181 nan 8.230 nan 0.000 0.594 353 L N -0.391 120.894 121.223 0.104 0.000 2.685 353 L HA 0.175 4.527 4.340 0.021 0.000 0.233 353 L C 0.560 177.505 176.870 0.125 0.000 1.173 353 L CA -0.277 54.643 54.840 0.133 0.000 0.961 353 L CB -0.484 41.605 42.059 0.051 0.000 1.217 353 L HN 0.296 nan 8.230 nan 0.000 0.478 354 H N 1.469 120.594 119.070 0.092 0.000 3.034 354 H HA 0.058 4.627 4.556 0.021 0.000 0.324 354 H C 0.092 175.527 175.328 0.179 0.000 1.015 354 H CA 0.034 56.136 56.048 0.090 0.000 1.429 354 H CB 0.718 30.503 29.762 0.038 0.000 1.429 354 H HN 0.165 nan 8.280 nan 0.000 0.585 355 Q N 3.412 123.367 119.800 0.258 0.000 2.260 355 Q HA 0.245 4.597 4.340 0.021 0.000 0.242 355 Q C -2.063 174.061 176.000 0.207 0.000 0.932 355 Q CA -2.113 53.837 55.803 0.244 0.000 0.891 355 Q CB 0.482 29.308 28.738 0.147 0.000 1.222 355 Q HN 0.477 nan 8.270 nan 0.000 0.453 356 P HA -0.075 nan 4.420 nan 0.000 0.263 356 P C -0.552 176.841 177.300 0.155 0.000 1.175 356 P CA -0.087 63.108 63.100 0.158 0.000 0.761 356 P CB 0.308 32.085 31.700 0.129 0.000 0.794 357 L N 5.754 127.058 121.223 0.135 0.000 2.358 357 L HA 0.432 4.785 4.340 0.021 0.000 0.274 357 L C -1.072 175.897 176.870 0.165 0.000 1.136 357 L CA -0.062 54.848 54.840 0.116 0.000 0.970 357 L CB -1.266 40.828 42.059 0.058 0.000 1.314 357 L HN 0.163 nan 8.230 nan 0.000 0.427 358 F N 5.833 125.807 119.950 0.039 0.000 2.547 358 F HA 0.755 5.294 4.527 0.021 0.000 0.316 358 F C -1.828 173.992 175.800 0.033 0.000 1.121 358 F CA -1.507 56.520 58.000 0.044 0.000 0.911 358 F CB 0.819 39.852 39.000 0.055 0.000 1.179 358 F HN 0.428 nan 8.300 nan 0.000 0.443 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P CA 0.000 62.416 63.100 -1.140 0.000 0.800 359 P CB 0.000 31.123 31.700 -0.962 0.000 0.726