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 3ihj_1_A DATA FIRST_RESID 42 DATA SEQUENCE NLYFQSMTLE SMNPQVKAVE YAVRGPIVLK AGEIELELQR GIKKPFTEVI DATA SEQUENCE RANXXXXXXX XXXPITFLRQ VMALCTYPNL LDSPSFPEDA KKRARRILQA DATA SEQUENCE CXXXXXXXXX XSQGVNCIRE DVAAYITRRD GGVPADPDNI YLTTGASDGI DATA SEQUENCE STILKILVSG GGKSRTGVMI PIPQYPLYSA VISELDAIQV NYYLDEENCW DATA SEQUENCE ALNVNELRRA VQEAKDHCDP KVLCIINPGN PTGQVQSRKC IEDVIHFAWE DATA SEQUENCE EKLFLLADEV YQDNVYSPDC RFHSFKKVLY EMGPEYSSNV ELASFHSTSK DATA SEQUENCE GYMGECGYRG GYMEVINLHP EIKGQLVKLL SVRLCPPVSG QAAMDIVVNP DATA SEQUENCE PVAGEESFEQ FSREKESVLG NLAKKAKLTE DLFNQVPGIH CNPLQGAMYA DATA SEQUENCE FPRIFIPAKA VEAAQAHQMA PDMFYCMKLL EETGICVVPG SGFGQREGTY DATA SEQUENCE HFRMTILPPV EKLKTVLQKV KDFHINFLEK Y 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 42 N HA 0.000 nan 4.740 nan 0.000 0.220 42 N C 0.000 175.504 175.510 -0.011 0.000 1.280 42 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 42 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 43 L N 1.905 123.115 121.223 -0.023 0.000 2.292 43 L HA 0.730 5.070 4.340 -0.000 0.000 0.284 43 L C 0.283 177.197 176.870 0.072 0.000 1.065 43 L CA -0.597 54.242 54.840 -0.002 0.000 0.806 43 L CB 0.476 42.469 42.059 -0.110 0.000 1.175 43 L HN 0.716 nan 8.230 nan 0.000 0.431 44 Y N 2.125 122.510 120.300 0.143 0.000 2.462 44 Y HA 0.514 5.064 4.550 -0.000 0.000 0.346 44 Y C -0.629 175.425 175.900 0.257 0.000 0.976 44 Y CA -1.770 56.443 58.100 0.188 0.000 1.044 44 Y CB 1.077 39.598 38.460 0.102 0.000 1.230 44 Y HN 0.632 nan 8.280 nan 0.000 0.455 45 F N 3.390 123.432 119.950 0.152 0.000 2.578 45 F HA 0.272 4.798 4.527 -0.000 0.000 0.381 45 F C 1.289 177.069 175.800 -0.033 0.000 1.069 45 F CA 1.192 59.205 58.000 0.021 0.000 1.231 45 F CB 1.123 40.127 39.000 0.006 0.000 1.086 45 F HN 0.848 nan 8.300 nan 0.000 0.564 46 Q N 3.473 122.712 119.800 -0.936 0.000 2.532 46 Q HA 0.208 4.548 4.340 -0.000 0.000 0.247 46 Q C -0.363 175.016 176.000 -1.034 0.000 0.872 46 Q CA 0.204 55.571 55.803 -0.727 0.000 0.963 46 Q CB 0.666 29.176 28.738 -0.381 0.000 1.159 46 Q HN 0.645 nan 8.270 nan 0.000 0.598 47 S N -0.601 114.348 115.700 -1.251 0.000 2.567 47 S HA 0.571 5.040 4.470 -0.000 0.000 0.270 47 S C -1.758 172.604 174.600 -0.396 0.000 1.152 47 S CA -0.774 56.989 58.200 -0.729 0.000 0.835 47 S CB 1.627 64.616 63.200 -0.352 0.000 1.115 47 S HN 0.341 nan 8.310 nan 0.000 0.459 48 M N 2.220 121.822 119.600 0.003 0.000 2.530 48 M HA 0.662 5.142 4.480 -0.000 0.000 0.307 48 M C -1.543 174.771 176.300 0.023 0.000 1.161 48 M CA -0.107 55.247 55.300 0.090 0.000 0.903 48 M CB 2.305 35.045 32.600 0.233 0.000 1.711 48 M HN 0.643 nan 8.290 nan 0.000 0.451 49 T N 3.713 118.270 114.554 0.004 0.000 2.921 49 T HA 0.449 4.798 4.350 -0.000 0.000 0.297 49 T C -1.474 173.228 174.700 0.003 0.000 1.013 49 T CA -0.541 61.557 62.100 -0.003 0.000 0.990 49 T CB 1.534 70.390 68.868 -0.020 0.000 1.023 49 T HN 0.598 nan 8.240 nan 0.000 0.447 50 L N 3.762 124.988 121.223 0.005 0.000 2.282 50 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 50 L C 1.254 178.125 176.870 0.002 0.000 1.075 50 L CA 0.285 55.128 54.840 0.005 0.000 0.839 50 L CB 0.056 42.118 42.059 0.005 0.000 1.219 50 L HN 0.695 nan 8.230 nan 0.000 0.434 51 E N 1.690 121.891 120.200 0.002 0.000 2.152 51 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 51 E C 0.207 176.810 176.600 0.005 0.000 0.983 51 E CA 0.640 57.042 56.400 0.003 0.000 0.818 51 E CB 0.242 29.944 29.700 0.003 0.000 0.758 51 E HN 0.603 nan 8.360 nan 0.000 0.467 52 S N -1.728 113.975 115.700 0.006 0.000 2.611 52 S HA 0.233 4.703 4.470 -0.000 0.000 0.270 52 S C -0.542 174.062 174.600 0.006 0.000 1.131 52 S CA -0.715 57.489 58.200 0.007 0.000 0.826 52 S CB 1.032 64.238 63.200 0.009 0.000 1.095 52 S HN -0.055 nan 8.310 nan 0.000 0.461 53 M N 2.191 121.795 119.600 0.006 0.000 2.367 53 M HA 0.367 4.847 4.480 -0.000 0.000 0.256 53 M C 0.202 176.506 176.300 0.006 0.000 1.091 53 M CA 0.414 55.717 55.300 0.005 0.000 1.049 53 M CB -0.799 31.803 32.600 0.004 0.000 1.406 53 M HN 0.568 nan 8.290 nan 0.000 0.498 54 N N 1.823 120.528 118.700 0.008 0.000 2.725 54 N HA 0.300 5.040 4.740 -0.000 0.000 0.248 54 N C -2.738 172.778 175.510 0.010 0.000 1.402 54 N CA -1.003 52.052 53.050 0.008 0.000 0.766 54 N CB 1.385 39.877 38.487 0.007 0.000 1.223 54 N HN -0.010 nan 8.380 nan 0.000 0.515 55 P HA 0.198 nan 4.420 nan 0.000 0.279 55 P C -0.585 176.721 177.300 0.010 0.000 1.252 55 P CA -0.374 62.732 63.100 0.011 0.000 0.811 55 P CB 0.971 32.678 31.700 0.012 0.000 1.035 56 Q N 0.824 120.629 119.800 0.008 0.000 2.286 56 Q HA 0.365 4.705 4.340 -0.000 0.000 0.267 56 Q C -1.290 174.715 176.000 0.009 0.000 1.028 56 Q CA -0.194 55.613 55.803 0.008 0.000 0.901 56 Q CB 0.297 29.038 28.738 0.006 0.000 1.183 56 Q HN 0.218 nan 8.270 nan 0.000 0.392 57 V N 5.090 125.009 119.914 0.009 0.000 2.623 57 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 57 V C -0.886 175.213 176.094 0.009 0.000 1.054 57 V CA -0.853 61.453 62.300 0.010 0.000 0.882 57 V CB 2.088 33.917 31.823 0.010 0.000 1.002 57 V HN 0.753 nan 8.190 nan 0.000 0.424 58 K N 3.048 123.455 120.400 0.011 0.000 2.270 58 K HA 0.866 5.186 4.320 -0.000 0.000 0.255 58 K C -0.555 176.052 176.600 0.011 0.000 0.936 58 K CA -0.564 55.730 56.287 0.011 0.000 0.809 58 K CB 2.597 35.106 32.500 0.015 0.000 1.131 58 K HN 0.771 nan 8.250 nan 0.000 0.427 59 A N 2.515 125.336 122.820 0.001 0.000 2.287 59 A HA 0.522 4.841 4.320 -0.000 0.000 0.317 59 A C -0.659 176.903 177.584 -0.037 0.000 1.220 59 A CA -0.688 51.342 52.037 -0.012 0.000 0.835 59 A CB 0.723 19.711 19.000 -0.021 0.000 1.180 59 A HN 0.414 nan 8.150 nan 0.000 0.500 60 V N 2.948 122.821 119.914 -0.069 0.000 2.417 60 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 60 V C -0.043 175.827 176.094 -0.374 0.000 1.024 60 V CA -0.582 61.590 62.300 -0.212 0.000 0.861 60 V CB 1.451 33.120 31.823 -0.257 0.000 0.985 60 V HN 0.948 nan 8.190 nan 0.000 0.436 61 E N 3.540 123.480 120.200 -0.434 0.000 2.197 61 E HA 0.514 4.864 4.350 -0.000 0.000 0.281 61 E C -1.698 174.566 176.600 -0.560 0.000 0.995 61 E CA -0.458 55.713 56.400 -0.381 0.000 0.808 61 E CB 1.599 31.136 29.700 -0.272 0.000 1.093 61 E HN 0.627 nan 8.360 nan 0.000 0.394 62 Y N 0.509 120.755 120.300 -0.090 0.000 2.376 62 Y HA 0.503 5.052 4.550 -0.000 0.000 0.340 62 Y C 0.020 175.873 175.900 -0.080 0.000 0.965 62 Y CA -0.970 57.089 58.100 -0.068 0.000 1.078 62 Y CB 1.935 40.381 38.460 -0.024 0.000 1.193 62 Y HN 0.518 nan 8.280 nan 0.000 0.452 63 A N 2.499 125.358 122.820 0.065 0.000 2.317 63 A HA 0.749 5.068 4.320 -0.000 0.000 0.327 63 A C -1.067 176.531 177.584 0.023 0.000 1.178 63 A CA -0.774 51.270 52.037 0.013 0.000 0.817 63 A CB 0.583 19.566 19.000 -0.029 0.000 1.189 63 A HN 0.547 nan 8.150 nan 0.000 0.489 64 V N 2.970 122.881 119.914 -0.004 0.000 2.408 64 V HA 0.319 4.439 4.120 -0.000 0.000 0.267 64 V C 0.417 176.502 176.094 -0.015 0.000 1.047 64 V CA -0.230 62.060 62.300 -0.016 0.000 0.937 64 V CB 0.452 32.249 31.823 -0.044 0.000 0.999 64 V HN 0.825 nan 8.190 nan 0.000 0.472 65 R N 3.879 124.376 120.500 -0.006 0.000 2.790 65 R HA 0.442 4.781 4.340 -0.000 0.000 0.274 65 R C 0.625 176.923 176.300 -0.003 0.000 1.334 65 R CA -0.222 55.875 56.100 -0.005 0.000 1.543 65 R CB 1.373 31.674 30.300 0.001 0.000 1.154 65 R HN 0.874 nan 8.270 nan 0.000 0.601 66 G N 1.588 110.383 108.800 -0.009 0.000 2.563 66 G HA2 0.176 4.136 3.960 -0.000 0.000 0.283 66 G HA3 0.176 4.136 3.960 -0.000 0.000 0.283 66 G C -1.620 173.281 174.900 0.003 0.000 1.309 66 G CA -1.159 43.939 45.100 -0.003 0.000 1.022 66 G HN 0.106 nan 8.290 nan 0.000 0.501 67 P HA -0.076 nan 4.420 nan 0.000 0.216 67 P C 1.846 179.147 177.300 0.002 0.000 1.150 67 P CA 0.940 64.049 63.100 0.016 0.000 0.837 67 P CB 0.133 31.851 31.700 0.031 0.000 0.786 68 I N -1.522 119.043 120.570 -0.009 0.000 2.286 68 I HA -0.171 3.998 4.170 -0.000 0.000 0.245 68 I C 2.204 178.306 176.117 -0.025 0.000 1.104 68 I CA 1.045 62.329 61.300 -0.027 0.000 1.397 68 I CB -0.726 37.255 38.000 -0.032 0.000 1.072 68 I HN -0.191 nan 8.210 nan 0.000 0.417 69 V N 1.344 121.248 119.914 -0.017 0.000 2.255 69 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 69 V C 2.433 178.522 176.094 -0.009 0.000 1.051 69 V CA 1.886 64.177 62.300 -0.014 0.000 1.018 69 V CB -0.618 31.197 31.823 -0.013 0.000 0.641 69 V HN 0.355 nan 8.190 nan 0.000 0.445 70 L N -0.309 120.912 121.223 -0.003 0.000 2.017 70 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 70 L C 2.624 179.497 176.870 0.005 0.000 1.073 70 L CA 1.918 56.760 54.840 0.004 0.000 0.745 70 L CB -0.671 41.394 42.059 0.010 0.000 0.894 70 L HN 0.291 nan 8.230 nan 0.000 0.432 71 K N 0.667 121.067 120.400 0.001 0.000 2.057 71 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 71 K C 2.035 178.633 176.600 -0.003 0.000 1.049 71 K CA 1.576 57.864 56.287 0.000 0.000 0.931 71 K CB -0.410 32.082 32.500 -0.012 0.000 0.714 71 K HN 0.236 nan 8.250 nan 0.000 0.440 72 A N 0.013 122.823 122.820 -0.018 0.000 1.908 72 A HA -0.073 4.246 4.320 -0.000 0.000 0.218 72 A C 2.413 179.999 177.584 0.003 0.000 1.181 72 A CA 2.045 54.071 52.037 -0.019 0.000 0.627 72 A CB -1.391 17.589 19.000 -0.032 0.000 0.818 72 A HN 0.490 nan 8.150 nan 0.000 0.445 73 G N -0.517 108.285 108.800 0.003 0.000 2.433 73 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.216 73 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.216 73 G C 1.479 176.390 174.900 0.017 0.000 1.186 73 G CA 1.088 46.194 45.100 0.009 0.000 0.779 73 G HN 0.686 nan 8.290 nan 0.000 0.543 74 E N 0.221 120.432 120.200 0.019 0.000 2.070 74 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 74 E C 2.474 179.096 176.600 0.037 0.000 1.004 74 E CA 1.143 57.558 56.400 0.025 0.000 0.805 74 E CB -0.251 29.465 29.700 0.025 0.000 0.744 74 E HN 0.523 nan 8.360 nan 0.000 0.451 75 I N 0.866 121.467 120.570 0.051 0.000 2.286 75 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 75 I C 2.453 178.622 176.117 0.087 0.000 1.115 75 I CA 1.248 62.602 61.300 0.090 0.000 1.392 75 I CB -0.261 37.827 38.000 0.146 0.000 1.065 75 I HN 0.170 nan 8.210 nan 0.000 0.418 76 E N 0.753 120.991 120.200 0.063 0.000 2.077 76 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 76 E C 2.337 178.958 176.600 0.035 0.000 0.989 76 E CA 1.202 57.633 56.400 0.051 0.000 0.800 76 E CB -0.093 29.627 29.700 0.033 0.000 0.746 76 E HN 0.464 nan 8.360 nan 0.000 0.452 77 L N 0.736 121.975 121.223 0.026 0.000 2.083 77 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 77 L C 2.300 179.179 176.870 0.014 0.000 1.083 77 L CA 1.166 56.016 54.840 0.017 0.000 0.752 77 L CB -0.432 41.636 42.059 0.014 0.000 0.899 77 L HN 0.140 nan 8.230 nan 0.000 0.433 78 E N 0.457 120.668 120.200 0.018 0.000 2.038 78 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 78 E C 2.324 178.920 176.600 -0.007 0.000 1.000 78 E CA 1.248 57.651 56.400 0.006 0.000 0.803 78 E CB -0.240 29.465 29.700 0.008 0.000 0.750 78 E HN 0.411 nan 8.360 nan 0.000 0.448 79 L N 0.769 121.993 121.223 0.001 0.000 2.127 79 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 79 L C 2.560 179.427 176.870 -0.005 0.000 1.089 79 L CA 1.280 56.114 54.840 -0.010 0.000 0.757 79 L CB -0.305 41.766 42.059 0.020 0.000 0.899 79 L HN 0.175 nan 8.230 nan 0.000 0.434 80 Q N -0.141 119.662 119.800 0.004 0.000 2.172 80 Q HA -0.149 4.190 4.340 -0.000 0.000 0.200 80 Q C 1.754 177.752 176.000 -0.002 0.000 0.964 80 Q CA 1.036 56.841 55.803 0.003 0.000 0.855 80 Q CB 0.099 28.841 28.738 0.007 0.000 0.918 80 Q HN 0.528 nan 8.270 nan 0.000 0.444 81 R N -1.132 119.366 120.500 -0.004 0.000 2.426 81 R HA 0.228 4.568 4.340 -0.000 0.000 0.263 81 R C 0.472 176.765 176.300 -0.012 0.000 0.961 81 R CA 0.655 56.751 56.100 -0.006 0.000 1.086 81 R CB 0.336 30.634 30.300 -0.004 0.000 1.186 81 R HN 0.147 nan 8.270 nan 0.000 0.537 82 G N 1.448 110.237 108.800 -0.018 0.000 2.141 82 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.231 82 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.231 82 G C 0.062 174.940 174.900 -0.036 0.000 0.984 82 G CA -0.151 44.934 45.100 -0.025 0.000 0.660 82 G HN 0.328 nan 8.290 nan 0.000 0.525 83 I N 1.396 121.942 120.570 -0.041 0.000 2.598 83 I HA 0.392 4.562 4.170 -0.000 0.000 0.284 83 I C 1.246 177.310 176.117 -0.090 0.000 1.140 83 I CA 0.629 61.895 61.300 -0.056 0.000 1.420 83 I CB 0.469 38.438 38.000 -0.051 0.000 1.387 83 I HN 0.353 nan 8.210 nan 0.000 0.553 84 K N 7.521 127.867 120.400 -0.090 0.000 2.322 84 K HA 0.380 4.700 4.320 -0.000 0.000 0.283 84 K C -0.227 176.265 176.600 -0.180 0.000 1.042 84 K CA -0.447 55.771 56.287 -0.115 0.000 0.958 84 K CB 0.464 32.915 32.500 -0.081 0.000 0.984 84 K HN 0.506 nan 8.250 nan 0.000 0.473 85 K N 1.905 122.134 120.400 -0.284 0.000 2.400 85 K HA 0.423 4.743 4.320 -0.000 0.000 0.246 85 K C -1.998 174.346 176.600 -0.427 0.000 0.995 85 K CA -1.957 54.036 56.287 -0.490 0.000 0.840 85 K CB 1.866 33.765 32.500 -1.002 0.000 1.293 85 K HN 0.320 nan 8.250 nan 0.000 0.445 86 P HA -0.004 nan 4.420 nan 0.000 0.236 86 P C -0.508 176.793 177.300 0.000 0.000 1.172 86 P CA 0.814 63.848 63.100 -0.109 0.000 0.759 86 P CB -0.066 31.672 31.700 0.063 0.000 0.843 87 F N -4.213 115.732 119.950 -0.008 0.000 2.643 87 F HA 0.589 5.116 4.527 -0.000 0.000 0.314 87 F C 0.931 176.725 175.800 -0.010 0.000 1.096 87 F CA -0.884 57.109 58.000 -0.011 0.000 0.953 87 F CB 0.375 39.364 39.000 -0.019 0.000 1.345 87 F HN -0.370 nan 8.300 nan 0.000 0.468 88 T N -3.131 111.527 114.554 0.173 0.000 3.054 88 T HA 0.371 4.721 4.350 -0.000 0.000 0.255 88 T C -0.306 174.485 174.700 0.151 0.000 1.035 88 T CA 0.482 62.630 62.100 0.081 0.000 0.941 88 T CB -0.621 68.273 68.868 0.044 0.000 1.026 88 T HN 0.857 nan 8.240 nan 0.000 0.533 89 E N -0.251 120.114 120.200 0.275 0.000 2.407 89 E HA 0.568 4.918 4.350 -0.000 0.000 0.279 89 E C -1.820 174.862 176.600 0.138 0.000 1.012 89 E CA -1.238 55.275 56.400 0.188 0.000 0.800 89 E CB 1.499 31.253 29.700 0.089 0.000 1.276 89 E HN -0.067 nan 8.360 nan 0.000 0.452 90 V N 2.319 122.265 119.914 0.054 0.000 2.498 90 V HA 0.321 4.441 4.120 -0.000 0.000 0.279 90 V C -0.078 175.983 176.094 -0.054 0.000 1.048 90 V CA -0.207 62.053 62.300 -0.066 0.000 0.967 90 V CB 0.605 32.404 31.823 -0.039 0.000 0.988 90 V HN 0.528 nan 8.190 nan 0.000 0.473 91 I N 5.545 126.059 120.570 -0.094 0.000 2.389 91 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 91 I C 0.804 176.895 176.117 -0.044 0.000 0.999 91 I CA -0.434 60.836 61.300 -0.051 0.000 1.129 91 I CB 1.933 39.903 38.000 -0.049 0.000 1.288 91 I HN 0.575 nan 8.210 nan 0.000 0.444 92 R N 4.141 124.636 120.500 -0.008 0.000 2.056 92 R HA 0.502 4.842 4.340 -0.000 0.000 0.215 92 R C 0.253 176.584 176.300 0.053 0.000 1.205 92 R CA 0.598 56.709 56.100 0.018 0.000 1.020 92 R CB 0.086 30.402 30.300 0.027 0.000 0.911 92 R HN 0.774 nan 8.270 nan 0.000 0.451 93 A N 2.319 125.171 122.820 0.054 0.000 2.279 93 A HA -0.100 4.220 4.320 -0.000 0.000 0.262 93 A C -0.800 176.844 177.584 0.101 0.000 1.368 93 A CA 0.551 52.628 52.037 0.067 0.000 0.710 93 A CB -2.064 16.976 19.000 0.067 0.000 1.160 93 A HN 0.733 nan 8.150 nan 0.000 0.321 106 I N 1.751 122.398 120.570 0.128 0.000 2.328 106 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 106 I C 1.231 177.471 176.117 0.205 0.000 1.012 106 I CA -0.132 61.272 61.300 0.172 0.000 1.195 106 I CB 1.567 39.719 38.000 0.253 0.000 1.350 106 I HN -0.115 nan 8.210 nan 0.000 0.464 107 T N 5.023 119.693 114.554 0.193 0.000 2.746 107 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 107 T C 1.567 176.409 174.700 0.238 0.000 1.039 107 T CA 1.647 63.851 62.100 0.174 0.000 1.142 107 T CB -0.227 68.723 68.868 0.137 0.000 0.866 107 T HN 0.563 nan 8.240 nan 0.000 0.444 108 F N 1.614 121.678 119.950 0.190 0.000 2.161 108 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 108 F C 1.847 177.736 175.800 0.149 0.000 1.089 108 F CA 1.092 59.199 58.000 0.178 0.000 1.282 108 F CB -0.388 38.740 39.000 0.214 0.000 1.010 108 F HN 0.079 nan 8.300 nan 0.000 0.485 109 L N -0.376 120.994 121.223 0.245 0.000 2.044 109 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 109 L C 2.620 179.511 176.870 0.036 0.000 1.075 109 L CA 1.182 56.095 54.840 0.122 0.000 0.747 109 L CB -0.777 41.409 42.059 0.211 0.000 0.903 109 L HN -0.029 nan 8.230 nan 0.000 0.435 110 R N 0.105 120.654 120.500 0.080 0.000 2.103 110 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 110 R C 2.331 178.678 176.300 0.078 0.000 1.142 110 R CA 1.731 57.876 56.100 0.076 0.000 0.960 110 R CB -0.447 29.906 30.300 0.087 0.000 0.858 110 R HN 0.512 nan 8.270 nan 0.000 0.439 111 Q N 0.007 119.847 119.800 0.067 0.000 2.050 111 Q HA -0.120 4.219 4.340 -0.000 0.000 0.202 111 Q C 2.272 178.291 176.000 0.031 0.000 0.980 111 Q CA 1.560 57.475 55.803 0.188 0.000 0.840 111 Q CB -0.081 28.737 28.738 0.133 0.000 0.898 111 Q HN 0.161 nan 8.270 nan 0.000 0.424 112 V N 0.827 120.604 119.914 -0.227 0.000 2.407 112 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 112 V C 2.171 178.168 176.094 -0.160 0.000 1.055 112 V CA 1.676 63.814 62.300 -0.270 0.000 1.049 112 V CB -0.462 31.140 31.823 -0.369 0.000 0.662 112 V HN 0.408 nan 8.190 nan 0.000 0.455 113 M N -0.184 119.360 119.600 -0.093 0.000 2.086 113 M HA -0.158 4.321 4.480 -0.000 0.000 0.261 113 M C 2.388 178.667 176.300 -0.033 0.000 1.067 113 M CA 2.191 57.455 55.300 -0.059 0.000 1.116 113 M CB -0.573 32.031 32.600 0.007 0.000 1.348 113 M HN 0.390 nan 8.290 nan 0.000 0.407 114 A N 0.308 123.141 122.820 0.023 0.000 1.933 114 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 114 A C 2.080 179.622 177.584 -0.070 0.000 1.175 114 A CA 1.391 53.466 52.037 0.064 0.000 0.628 114 A CB -0.909 18.231 19.000 0.234 0.000 0.814 114 A HN 0.461 nan 8.150 nan 0.000 0.444 115 L N -0.994 120.083 121.223 -0.243 0.000 2.093 115 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 115 L C 2.556 179.296 176.870 -0.216 0.000 1.085 115 L CA 1.095 55.710 54.840 -0.374 0.000 0.755 115 L CB -0.533 41.251 42.059 -0.459 0.000 0.904 115 L HN 0.483 nan 8.230 nan 0.000 0.435 116 C N -1.103 118.101 119.300 -0.160 0.000 2.450 116 C HA -0.088 4.372 4.460 -0.000 0.000 0.279 116 C C 2.867 177.810 174.990 -0.079 0.000 1.335 116 C CA 0.961 59.901 59.018 -0.130 0.000 1.749 116 C CB -0.794 26.853 27.740 -0.155 0.000 1.963 116 C HN 0.502 nan 8.230 nan 0.000 0.501 117 T N -1.125 113.407 114.554 -0.036 0.000 2.821 117 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 117 T C 0.486 175.257 174.700 0.118 0.000 1.046 117 T CA 1.343 63.463 62.100 0.033 0.000 1.139 117 T CB -0.218 68.689 68.868 0.066 0.000 0.871 117 T HN 0.517 nan 8.240 nan 0.000 0.454 118 Y N 1.226 121.479 120.300 -0.077 0.000 2.592 118 Y HA 0.382 4.931 4.550 -0.000 0.000 0.354 118 Y C -2.696 173.140 175.900 -0.108 0.000 1.063 118 Y CA -3.665 54.393 58.100 -0.069 0.000 1.205 118 Y CB 1.248 39.684 38.460 -0.040 0.000 1.106 118 Y HN -0.008 nan 8.280 nan 0.000 0.649 119 P HA -0.167 nan 4.420 nan 0.000 0.219 119 P C 1.014 178.103 177.300 -0.351 0.000 1.144 119 P CA 1.542 64.506 63.100 -0.227 0.000 0.806 119 P CB 0.461 32.084 31.700 -0.127 0.000 0.771 120 N N -0.857 117.513 118.700 -0.549 0.000 2.348 120 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 120 N C 1.426 176.636 175.510 -0.501 0.000 1.019 120 N CA 0.847 53.573 53.050 -0.539 0.000 0.880 120 N CB -0.871 37.232 38.487 -0.639 0.000 0.965 120 N HN 0.250 nan 8.380 nan 0.000 0.437 121 L N 0.151 121.007 121.223 -0.612 0.000 2.551 121 L HA 0.010 4.350 4.340 -0.000 0.000 0.228 121 L C 1.694 178.340 176.870 -0.374 0.000 1.153 121 L CA 0.166 54.749 54.840 -0.428 0.000 0.851 121 L CB -0.260 41.492 42.059 -0.511 0.000 0.959 121 L HN 0.172 nan 8.230 nan 0.000 0.451 122 L N -0.262 120.763 121.223 -0.330 0.000 2.265 122 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 122 L C 1.409 178.202 176.870 -0.128 0.000 1.117 122 L CA 0.955 55.662 54.840 -0.223 0.000 0.782 122 L CB -0.281 41.668 42.059 -0.184 0.000 0.914 122 L HN 0.354 nan 8.230 nan 0.000 0.441 123 D N -1.474 118.854 120.400 -0.120 0.000 2.349 123 D HA 0.021 4.661 4.640 -0.000 0.000 0.214 123 D C 0.959 177.247 176.300 -0.020 0.000 1.063 123 D CA 0.206 54.169 54.000 -0.061 0.000 0.847 123 D CB 0.406 41.168 40.800 -0.064 0.000 0.933 123 D HN 0.053 nan 8.370 nan 0.000 0.513 124 S N 1.791 117.491 115.700 -0.000 0.000 2.601 124 S HA 0.225 4.694 4.470 -0.000 0.000 0.271 124 S C -1.792 172.892 174.600 0.140 0.000 1.305 124 S CA -1.120 57.136 58.200 0.093 0.000 1.022 124 S CB 1.563 64.881 63.200 0.196 0.000 0.940 124 S HN -0.112 nan 8.310 nan 0.000 0.525 125 P HA 0.229 nan 4.420 nan 0.000 0.261 125 P C 0.515 177.852 177.300 0.063 0.000 1.268 125 P CA -0.027 63.123 63.100 0.084 0.000 0.833 125 P CB 0.156 31.884 31.700 0.046 0.000 1.231 126 S N -0.624 115.119 115.700 0.071 0.000 2.603 126 S HA 0.113 4.583 4.470 -0.000 0.000 0.229 126 S C 0.113 174.455 174.600 -0.430 0.000 0.972 126 S CA 0.532 58.641 58.200 -0.153 0.000 0.935 126 S CB -0.671 62.410 63.200 -0.198 0.000 0.769 126 S HN 0.114 nan 8.310 nan 0.000 0.536 127 F N 1.705 121.657 119.950 0.004 0.000 2.539 127 F HA 0.409 4.937 4.527 0.000 0.000 0.318 127 F C -2.366 173.443 175.800 0.016 0.000 1.135 127 F CA -2.557 55.444 58.000 0.001 0.000 0.915 127 F CB 1.390 40.375 39.000 -0.026 0.000 1.176 127 F HN -0.141 nan 8.300 nan 0.000 0.440 128 P HA 0.017 nan 4.420 nan 0.000 0.270 128 P C 0.236 177.633 177.300 0.161 0.000 1.223 128 P CA 0.048 63.246 63.100 0.163 0.000 0.785 128 P CB 1.238 33.049 31.700 0.186 0.000 0.923 129 E N 1.195 121.469 120.200 0.123 0.000 2.285 129 E HA -0.154 4.195 4.350 -0.000 0.000 0.194 129 E C 1.101 177.762 176.600 0.102 0.000 0.997 129 E CA 1.281 57.735 56.400 0.090 0.000 0.845 129 E CB -0.501 29.238 29.700 0.065 0.000 0.782 129 E HN 0.416 nan 8.360 nan 0.000 0.491 130 D N 0.270 120.765 120.400 0.158 0.000 2.123 130 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 130 D C 1.874 178.336 176.300 0.271 0.000 0.976 130 D CA 1.368 55.489 54.000 0.203 0.000 0.831 130 D CB -0.890 40.028 40.800 0.197 0.000 0.974 130 D HN 0.210 nan 8.370 nan 0.000 0.469 131 A N 1.381 124.358 122.820 0.262 0.000 1.892 131 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 131 A C 2.176 179.714 177.584 -0.077 0.000 1.188 131 A CA 2.283 54.267 52.037 -0.089 0.000 0.631 131 A CB -0.673 18.247 19.000 -0.134 0.000 0.822 131 A HN 0.270 nan 8.150 nan 0.000 0.447 132 K N -0.613 119.774 120.400 -0.022 0.000 2.097 132 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 132 K C 2.204 178.775 176.600 -0.048 0.000 1.050 132 K CA 1.417 57.663 56.287 -0.068 0.000 0.938 132 K CB -0.157 32.318 32.500 -0.042 0.000 0.718 132 K HN 0.512 nan 8.250 nan 0.000 0.442 133 K N 0.929 121.328 120.400 -0.001 0.000 2.063 133 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 133 K C 2.114 178.711 176.600 -0.006 0.000 1.048 133 K CA 1.142 57.431 56.287 0.004 0.000 0.928 133 K CB 0.175 32.694 32.500 0.031 0.000 0.713 133 K HN -0.033 nan 8.250 nan 0.000 0.442 134 R N 0.263 120.766 120.500 0.004 0.000 2.070 134 R HA -0.080 4.260 4.340 -0.000 0.000 0.233 134 R C 2.329 178.592 176.300 -0.061 0.000 1.137 134 R CA 1.468 57.561 56.100 -0.012 0.000 0.945 134 R CB -1.270 29.029 30.300 -0.003 0.000 0.845 134 R HN 0.300 nan 8.270 nan 0.000 0.430 135 A N 1.570 124.329 122.820 -0.101 0.000 1.892 135 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 135 A C 2.344 179.868 177.584 -0.100 0.000 1.188 135 A CA 1.651 53.612 52.037 -0.126 0.000 0.631 135 A CB -0.449 18.445 19.000 -0.176 0.000 0.822 135 A HN 0.249 nan 8.150 nan 0.000 0.447 136 R N -1.259 119.191 120.500 -0.084 0.000 2.073 136 R HA -0.146 4.193 4.340 -0.000 0.000 0.234 136 R C 2.802 179.069 176.300 -0.055 0.000 1.134 136 R CA 1.736 57.795 56.100 -0.069 0.000 0.952 136 R CB -0.392 29.874 30.300 -0.057 0.000 0.850 136 R HN 0.571 nan 8.270 nan 0.000 0.433 137 R N 1.217 121.689 120.500 -0.046 0.000 2.081 137 R HA -0.094 4.245 4.340 -0.000 0.000 0.235 137 R C 2.067 178.340 176.300 -0.046 0.000 1.131 137 R CA 1.832 57.909 56.100 -0.038 0.000 0.960 137 R CB -1.423 28.860 30.300 -0.028 0.000 0.856 137 R HN 0.245 nan 8.270 nan 0.000 0.436 138 I N 0.465 121.001 120.570 -0.056 0.000 2.252 138 I HA -0.209 3.960 4.170 -0.000 0.000 0.245 138 I C 2.460 178.538 176.117 -0.066 0.000 1.102 138 I CA 1.242 62.503 61.300 -0.065 0.000 1.385 138 I CB -0.197 37.754 38.000 -0.083 0.000 1.064 138 I HN 0.218 nan 8.210 nan 0.000 0.414 139 L N -0.083 121.098 121.223 -0.070 0.000 2.093 139 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 139 L C 2.610 179.450 176.870 -0.050 0.000 1.085 139 L CA 1.413 56.214 54.840 -0.065 0.000 0.755 139 L CB -0.532 41.483 42.059 -0.073 0.000 0.904 139 L HN 0.285 nan 8.230 nan 0.000 0.435 140 Q N -0.472 119.300 119.800 -0.046 0.000 2.079 140 Q HA -0.140 4.199 4.340 -0.000 0.000 0.200 140 Q C 2.382 178.362 176.000 -0.033 0.000 0.974 140 Q CA 1.575 57.356 55.803 -0.037 0.000 0.840 140 Q CB -0.185 28.532 28.738 -0.034 0.000 0.898 140 Q HN 0.558 nan 8.270 nan 0.000 0.430 141 A N -0.137 122.661 122.820 -0.036 0.000 1.975 141 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 141 A C 0.809 178.373 177.584 -0.032 0.000 1.170 141 A CA 0.545 52.563 52.037 -0.032 0.000 0.656 141 A CB -0.348 18.632 19.000 -0.034 0.000 0.821 141 A HN 0.541 nan 8.150 nan 0.000 0.449 154 Q N 1.063 120.873 119.800 0.017 0.000 2.488 154 Q HA 0.361 4.701 4.340 -0.000 0.000 0.211 154 Q C 0.897 176.899 176.000 0.004 0.000 0.967 154 Q CA 0.708 56.507 55.803 -0.008 0.000 0.926 154 Q CB 0.354 28.920 28.738 -0.286 0.000 0.992 154 Q HN 0.677 nan 8.270 nan 0.000 0.506 155 G N -0.441 108.361 108.800 0.003 0.000 2.357 155 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.643 155 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.643 155 G C -0.925 173.965 174.900 -0.017 0.000 1.358 155 G CA -1.024 44.080 45.100 0.007 0.000 0.986 155 G HN -0.041 nan 8.290 nan 0.000 0.620 156 V N 0.825 120.731 119.914 -0.014 0.000 2.694 156 V HA 0.055 4.174 4.120 -0.000 0.000 0.306 156 V C 1.879 177.952 176.094 -0.036 0.000 1.054 156 V CA 1.211 63.498 62.300 -0.023 0.000 1.161 156 V CB 1.147 32.957 31.823 -0.022 0.000 0.916 156 V HN 0.882 nan 8.190 nan 0.000 0.490 157 N N 2.606 121.284 118.700 -0.036 0.000 2.084 157 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 157 N C 1.737 177.219 175.510 -0.046 0.000 1.030 157 N CA 2.025 55.049 53.050 -0.044 0.000 0.849 157 N CB -0.157 38.308 38.487 -0.036 0.000 1.012 157 N HN 0.947 nan 8.380 nan 0.000 0.423 158 C N -0.795 118.481 119.300 -0.039 0.000 2.481 158 C HA 0.253 4.712 4.460 -0.000 0.000 0.275 158 C C 2.318 177.282 174.990 -0.043 0.000 1.419 158 C CA -0.427 58.568 59.018 -0.038 0.000 1.773 158 C CB -1.452 26.268 27.740 -0.032 0.000 1.862 158 C HN 0.401 nan 8.230 nan 0.000 0.530 159 I N 1.080 121.622 120.570 -0.045 0.000 2.353 159 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 159 I C 3.072 179.146 176.117 -0.072 0.000 1.119 159 I CA 1.268 62.538 61.300 -0.051 0.000 1.417 159 I CB -0.526 37.450 38.000 -0.042 0.000 1.078 159 I HN 0.275 nan 8.210 nan 0.000 0.421 160 R N 0.887 121.341 120.500 -0.077 0.000 2.096 160 R HA -0.164 4.175 4.340 -0.000 0.000 0.235 160 R C 2.132 178.369 176.300 -0.104 0.000 1.127 160 R CA 1.366 57.403 56.100 -0.106 0.000 0.968 160 R CB -0.256 29.979 30.300 -0.108 0.000 0.861 160 R HN 0.457 nan 8.270 nan 0.000 0.440 161 E N 0.509 120.665 120.200 -0.074 0.000 2.077 161 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 161 E C 1.539 178.111 176.600 -0.046 0.000 0.989 161 E CA 1.360 57.725 56.400 -0.057 0.000 0.800 161 E CB -0.038 29.636 29.700 -0.043 0.000 0.746 161 E HN 0.272 nan 8.360 nan 0.000 0.452 162 D N 0.142 120.516 120.400 -0.044 0.000 2.144 162 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 162 D C 2.013 178.303 176.300 -0.017 0.000 0.984 162 D CA 0.716 54.702 54.000 -0.023 0.000 0.834 162 D CB -0.184 40.599 40.800 -0.029 0.000 0.955 162 D HN 0.027 nan 8.370 nan 0.000 0.465 163 V N 1.319 121.177 119.914 -0.093 0.000 2.270 163 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 163 V C 2.551 178.602 176.094 -0.072 0.000 1.043 163 V CA 1.678 63.876 62.300 -0.170 0.000 1.014 163 V CB -0.862 30.666 31.823 -0.492 0.000 0.645 163 V HN 0.180 nan 8.190 nan 0.000 0.447 164 A N 0.252 123.013 122.820 -0.099 0.000 1.903 164 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 164 A C 2.409 179.983 177.584 -0.017 0.000 1.191 164 A CA 2.755 54.755 52.037 -0.060 0.000 0.638 164 A CB -0.981 17.978 19.000 -0.067 0.000 0.823 164 A HN 0.621 nan 8.150 nan 0.000 0.451 165 A N -1.863 120.959 122.820 0.002 0.000 1.930 165 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 165 A C 2.145 179.760 177.584 0.053 0.000 1.175 165 A CA 1.639 53.685 52.037 0.015 0.000 0.627 165 A CB -0.799 18.210 19.000 0.014 0.000 0.815 165 A HN 0.842 nan 8.150 nan 0.000 0.443 166 Y N 0.613 120.898 120.300 -0.025 0.000 2.181 166 Y HA -0.205 4.344 4.550 -0.000 0.000 0.288 166 Y C 1.922 177.845 175.900 0.038 0.000 1.146 166 Y CA 1.834 59.943 58.100 0.016 0.000 1.164 166 Y CB -0.271 38.209 38.460 0.033 0.000 0.982 166 Y HN 0.268 nan 8.280 nan 0.000 0.515 167 I N -0.316 120.252 120.570 -0.003 0.000 2.163 167 I HA -0.369 3.801 4.170 -0.000 0.000 0.243 167 I C 2.289 178.338 176.117 -0.113 0.000 1.085 167 I CA 1.951 63.211 61.300 -0.066 0.000 1.347 167 I CB -0.821 37.206 38.000 0.046 0.000 1.044 167 I HN 0.245 nan 8.210 nan 0.000 0.408 168 T N 0.558 115.063 114.554 -0.082 0.000 2.635 168 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 168 T C 2.023 176.673 174.700 -0.085 0.000 1.040 168 T CA 1.434 63.486 62.100 -0.079 0.000 1.156 168 T CB -0.286 68.545 68.868 -0.062 0.000 0.863 168 T HN 0.307 nan 8.240 nan 0.000 0.430 169 R N 0.500 120.942 120.500 -0.096 0.000 2.073 169 R HA -0.020 4.320 4.340 -0.000 0.000 0.234 169 R C 2.737 178.970 176.300 -0.112 0.000 1.134 169 R CA 1.243 57.291 56.100 -0.087 0.000 0.952 169 R CB -0.315 29.945 30.300 -0.066 0.000 0.850 169 R HN 0.288 nan 8.270 nan 0.000 0.433 170 R N 1.002 121.370 120.500 -0.221 0.000 2.105 170 R HA -0.139 4.200 4.340 -0.000 0.000 0.239 170 R C 0.335 176.596 176.300 -0.066 0.000 1.135 170 R CA 1.762 57.755 56.100 -0.180 0.000 0.967 170 R CB -0.016 30.092 30.300 -0.320 0.000 0.861 170 R HN 0.149 nan 8.270 nan 0.000 0.442 171 D N -0.647 119.713 120.400 -0.066 0.000 2.370 171 D HA 0.126 4.765 4.640 -0.000 0.000 0.230 171 D C 0.527 176.811 176.300 -0.027 0.000 1.143 171 D CA 0.769 54.751 54.000 -0.031 0.000 0.834 171 D CB 0.435 41.217 40.800 -0.031 0.000 0.944 171 D HN 0.496 nan 8.370 nan 0.000 0.504 172 G N 0.525 109.309 108.800 -0.027 0.000 2.249 172 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.273 172 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.273 172 G C 1.098 175.984 174.900 -0.022 0.000 1.036 172 G CA 0.472 45.562 45.100 -0.017 0.000 0.824 172 G HN 0.805 nan 8.290 nan 0.000 0.504 173 G N -3.159 105.620 108.800 -0.035 0.000 2.179 173 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.220 173 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.220 173 G C 0.412 175.282 174.900 -0.051 0.000 0.990 173 G CA 0.230 45.308 45.100 -0.038 0.000 0.646 173 G HN 1.597 nan 8.290 nan 0.000 0.517 174 V N 2.852 122.729 119.914 -0.062 0.000 2.479 174 V HA 0.329 4.449 4.120 -0.000 0.000 0.281 174 V C -1.292 174.709 176.094 -0.155 0.000 1.031 174 V CA -0.767 61.471 62.300 -0.103 0.000 1.038 174 V CB 0.924 32.685 31.823 -0.103 0.000 0.981 174 V HN 0.176 nan 8.190 nan 0.000 0.478 175 P HA 0.383 nan 4.420 nan 0.000 0.271 175 P C -0.705 176.472 177.300 -0.203 0.000 1.218 175 P CA -0.003 63.006 63.100 -0.152 0.000 0.780 175 P CB 0.744 32.374 31.700 -0.115 0.000 0.901 176 A N 1.528 124.270 122.820 -0.130 0.000 2.386 176 A HA 0.540 4.860 4.320 -0.000 0.000 0.311 176 A C -1.068 176.472 177.584 -0.074 0.000 1.068 176 A CA -0.397 51.576 52.037 -0.107 0.000 0.743 176 A CB 0.934 19.888 19.000 -0.076 0.000 1.258 176 A HN 0.432 nan 8.150 nan 0.000 0.429 177 D N 2.441 122.807 120.400 -0.057 0.000 2.303 177 D HA 0.482 5.122 4.640 -0.000 0.000 0.236 177 D C -1.883 174.384 176.300 -0.055 0.000 1.068 177 D CA -1.965 52.009 54.000 -0.044 0.000 0.830 177 D CB 1.886 42.673 40.800 -0.021 0.000 1.109 177 D HN 0.089 nan 8.370 nan 0.000 0.496 178 P HA -0.093 nan 4.420 nan 0.000 0.218 178 P C 0.388 177.616 177.300 -0.121 0.000 1.146 178 P CA 0.846 63.891 63.100 -0.091 0.000 0.813 178 P CB 0.372 32.026 31.700 -0.077 0.000 0.778 179 D N -1.625 118.716 120.400 -0.099 0.000 2.348 179 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 179 D C 1.176 177.384 176.300 -0.152 0.000 0.970 179 D CA 0.694 54.618 54.000 -0.126 0.000 0.889 179 D CB -0.602 40.163 40.800 -0.058 0.000 0.912 179 D HN 0.154 nan 8.370 nan 0.000 0.524 180 N N 0.117 118.774 118.700 -0.072 0.000 2.336 180 N HA 0.012 4.752 4.740 -0.000 0.000 0.189 180 N C 0.062 175.598 175.510 0.043 0.000 1.113 180 N CA 0.095 53.173 53.050 0.046 0.000 0.858 180 N CB 0.947 39.487 38.487 0.088 0.000 0.970 180 N HN 0.149 nan 8.380 nan 0.000 0.471 181 I N 1.054 121.538 120.570 -0.144 0.000 2.353 181 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 181 I C -0.493 175.453 176.117 -0.285 0.000 0.992 181 I CA -0.805 60.442 61.300 -0.088 0.000 1.268 181 I CB 0.089 38.003 38.000 -0.144 0.000 1.387 181 I HN -0.058 nan 8.210 nan 0.000 0.478 182 Y N 5.469 125.826 120.300 0.095 0.000 2.338 182 Y HA 0.454 5.004 4.550 -0.000 0.000 0.333 182 Y C 0.063 176.051 175.900 0.146 0.000 0.968 182 Y CA -0.748 57.415 58.100 0.104 0.000 1.123 182 Y CB 1.688 40.215 38.460 0.111 0.000 1.165 182 Y HN 0.298 nan 8.280 nan 0.000 0.452 183 L N 4.019 125.372 121.223 0.216 0.000 2.397 183 L HA 0.535 4.875 4.340 -0.000 0.000 0.271 183 L C 0.368 177.347 176.870 0.182 0.000 1.148 183 L CA -0.161 54.792 54.840 0.189 0.000 0.825 183 L CB 0.999 43.122 42.059 0.107 0.000 1.117 183 L HN 0.764 nan 8.230 nan 0.000 0.456 184 T N -2.331 112.318 114.554 0.158 0.000 2.841 184 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 184 T C -0.207 174.542 174.700 0.081 0.000 1.166 184 T CA -0.762 61.413 62.100 0.126 0.000 1.007 184 T CB 1.710 70.668 68.868 0.150 0.000 1.253 184 T HN 0.378 nan 8.240 nan 0.000 0.511 185 T N 1.913 116.502 114.554 0.058 0.000 3.579 185 T HA 0.612 4.962 4.350 -0.000 0.000 0.328 185 T C 0.741 175.452 174.700 0.018 0.000 1.481 185 T CA 0.288 62.409 62.100 0.036 0.000 1.144 185 T CB -0.822 68.063 68.868 0.028 0.000 1.205 185 T HN 1.472 nan 8.240 nan 0.000 0.812 186 G N 1.347 110.154 108.800 0.012 0.000 2.730 186 G HA2 0.089 4.049 3.960 -0.000 0.000 0.686 186 G HA3 0.089 4.049 3.960 -0.000 0.000 0.686 186 G C 0.755 175.651 174.900 -0.007 0.000 1.343 186 G CA -0.494 44.597 45.100 -0.014 0.000 0.826 186 G HN 0.668 nan 8.290 nan 0.000 0.582 187 A N 0.392 123.192 122.820 -0.033 0.000 1.972 187 A HA 0.160 4.480 4.320 -0.000 0.000 0.219 187 A C 2.800 180.293 177.584 -0.152 0.000 1.169 187 A CA 2.789 54.803 52.037 -0.038 0.000 0.635 187 A CB -0.633 18.334 19.000 -0.054 0.000 0.810 187 A HN 1.633 nan 8.150 nan 0.000 0.446 188 S N -0.160 115.465 115.700 -0.125 0.000 2.365 188 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 188 S C 1.834 176.353 174.600 -0.134 0.000 1.039 188 S CA 1.784 59.897 58.200 -0.144 0.000 1.033 188 S CB -0.433 62.722 63.200 -0.076 0.000 0.887 188 S HN 0.786 nan 8.310 nan 0.000 0.447 189 D N 0.620 120.981 120.400 -0.066 0.000 2.117 189 D HA -0.052 4.587 4.640 -0.000 0.000 0.197 189 D C 2.056 178.351 176.300 -0.009 0.000 0.987 189 D CA 1.480 55.464 54.000 -0.027 0.000 0.829 189 D CB -0.757 40.049 40.800 0.011 0.000 0.961 189 D HN 0.344 nan 8.370 nan 0.000 0.460 190 G N 0.287 109.107 108.800 0.032 0.000 2.421 190 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.216 190 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.216 190 G C 1.863 176.785 174.900 0.036 0.000 1.171 190 G CA 0.840 46.040 45.100 0.166 0.000 0.775 190 G HN 0.375 nan 8.290 nan 0.000 0.543 191 I N 1.109 121.440 120.570 -0.398 0.000 2.179 191 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 191 I C 3.047 179.035 176.117 -0.215 0.000 1.088 191 I CA 1.260 62.239 61.300 -0.535 0.000 1.357 191 I CB -0.170 37.406 38.000 -0.705 0.000 1.051 191 I HN 0.089 nan 8.210 nan 0.000 0.409 192 S N -0.081 115.514 115.700 -0.175 0.000 2.370 192 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 192 S C 2.054 176.615 174.600 -0.065 0.000 1.033 192 S CA 2.022 60.156 58.200 -0.110 0.000 1.011 192 S CB -0.429 62.718 63.200 -0.088 0.000 0.852 192 S HN 0.476 nan 8.310 nan 0.000 0.457 193 T N 2.544 117.075 114.554 -0.038 0.000 2.770 193 T HA 0.068 4.418 4.350 -0.000 0.000 0.263 193 T C 1.770 176.449 174.700 -0.035 0.000 1.039 193 T CA 0.739 62.825 62.100 -0.023 0.000 1.142 193 T CB -0.230 68.639 68.868 0.002 0.000 0.868 193 T HN 0.176 nan 8.240 nan 0.000 0.435 194 I N 1.368 121.935 120.570 -0.003 0.000 2.179 194 I HA -0.085 4.085 4.170 -0.000 0.000 0.242 194 I C 2.352 178.395 176.117 -0.124 0.000 1.088 194 I CA 1.302 62.577 61.300 -0.041 0.000 1.357 194 I CB -1.282 36.789 38.000 0.118 0.000 1.051 194 I HN 0.268 nan 8.210 nan 0.000 0.409 195 L N 0.221 121.395 121.223 -0.082 0.000 2.083 195 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 195 L C 2.598 179.416 176.870 -0.087 0.000 1.083 195 L CA 1.313 56.099 54.840 -0.090 0.000 0.752 195 L CB -0.575 41.456 42.059 -0.047 0.000 0.899 195 L HN 0.244 nan 8.230 nan 0.000 0.433 196 K N 1.210 121.568 120.400 -0.070 0.000 2.032 196 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 196 K C 2.031 178.594 176.600 -0.062 0.000 1.048 196 K CA 1.781 58.034 56.287 -0.056 0.000 0.927 196 K CB -0.197 32.277 32.500 -0.042 0.000 0.712 196 K HN 0.447 nan 8.250 nan 0.000 0.441 197 I N -1.499 119.025 120.570 -0.077 0.000 3.001 197 I HA -0.098 4.071 4.170 -0.000 0.000 0.268 197 I C 1.311 177.367 176.117 -0.102 0.000 1.267 197 I CA 0.919 62.173 61.300 -0.076 0.000 1.472 197 I CB -0.059 37.897 38.000 -0.072 0.000 1.089 197 I HN 0.079 nan 8.210 nan 0.000 0.468 198 L N 0.527 121.663 121.223 -0.145 0.000 2.463 198 L HA 0.244 4.584 4.340 -0.000 0.000 0.219 198 L C 0.796 177.609 176.870 -0.094 0.000 1.088 198 L CA -0.081 54.659 54.840 -0.168 0.000 0.849 198 L CB 0.395 42.273 42.059 -0.302 0.000 1.012 198 L HN 0.009 nan 8.230 nan 0.000 0.468 199 V N 0.781 120.652 119.914 -0.071 0.000 2.530 199 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 199 V C 0.318 176.395 176.094 -0.028 0.000 1.048 199 V CA 0.059 62.334 62.300 -0.041 0.000 0.997 199 V CB 0.976 32.779 31.823 -0.033 0.000 0.987 199 V HN 0.483 nan 8.190 nan 0.000 0.477 200 S N 2.948 118.637 115.700 -0.017 0.000 2.724 200 S HA 0.903 5.373 4.470 -0.000 0.000 0.278 200 S C -0.118 174.480 174.600 -0.003 0.000 1.190 200 S CA 0.004 58.198 58.200 -0.009 0.000 0.860 200 S CB 1.220 64.416 63.200 -0.007 0.000 1.206 200 S HN 2.213 nan 8.310 nan 0.000 0.507 201 G N -0.746 108.053 108.800 -0.000 0.000 2.741 201 G HA2 0.426 4.386 3.960 -0.000 0.000 0.222 201 G HA3 0.426 4.386 3.960 -0.000 0.000 0.222 201 G C 0.031 174.933 174.900 0.004 0.000 1.364 201 G CA -0.122 44.979 45.100 0.002 0.000 0.866 201 G HN 2.287 nan 8.290 nan 0.000 0.555 202 G N -2.183 106.621 108.800 0.007 0.000 2.720 202 G HA2 0.822 4.782 3.960 -0.000 0.000 0.295 202 G HA3 0.822 4.782 3.960 -0.000 0.000 0.295 202 G C 0.989 175.897 174.900 0.015 0.000 1.437 202 G CA 1.289 46.395 45.100 0.010 0.000 0.886 202 G HN 2.603 nan 8.290 nan 0.000 0.509 203 G N 0.447 109.259 108.800 0.019 0.000 2.684 203 G HA2 0.039 3.998 3.960 -0.000 0.000 0.332 203 G HA3 0.039 3.998 3.960 -0.000 0.000 0.332 203 G C 1.708 176.629 174.900 0.035 0.000 1.306 203 G CA 2.443 47.559 45.100 0.028 0.000 1.002 203 G HN 1.954 nan 8.290 nan 0.000 0.545 204 K N -0.133 120.287 120.400 0.034 0.000 2.442 204 K HA 0.293 4.613 4.320 -0.000 0.000 0.198 204 K C 2.683 179.290 176.600 0.012 0.000 1.044 204 K CA 2.549 58.856 56.287 0.034 0.000 0.948 204 K CB -0.463 32.057 32.500 0.034 0.000 0.762 204 K HN 1.919 nan 8.250 nan 0.000 0.472 205 S N -0.412 115.294 115.700 0.010 0.000 2.597 205 S HA 0.230 4.699 4.470 -0.000 0.000 0.224 205 S C 0.640 175.241 174.600 0.002 0.000 0.955 205 S CA -0.437 57.764 58.200 0.002 0.000 0.933 205 S CB -0.148 63.053 63.200 0.002 0.000 0.788 205 S HN 0.458 nan 8.310 nan 0.000 0.488 206 R N 2.789 123.295 120.500 0.009 0.000 2.491 206 R HA 0.289 4.629 4.340 -0.000 0.000 0.283 206 R C -0.434 175.869 176.300 0.004 0.000 1.072 206 R CA 0.220 56.326 56.100 0.010 0.000 1.048 206 R CB -0.338 29.975 30.300 0.022 0.000 0.983 206 R HN 0.185 nan 8.270 nan 0.000 0.450 207 T N 3.264 117.818 114.554 0.000 0.000 2.866 207 T HA 0.161 4.511 4.350 -0.000 0.000 0.293 207 T C 0.398 175.101 174.700 0.004 0.000 1.005 207 T CA 0.814 62.912 62.100 -0.003 0.000 1.162 207 T CB 0.377 69.238 68.868 -0.011 0.000 0.968 207 T HN 0.682 nan 8.240 nan 0.000 0.530 208 G N 2.002 110.802 108.800 0.001 0.000 2.332 208 G HA2 0.523 4.483 3.960 -0.000 0.000 0.310 208 G HA3 0.523 4.483 3.960 -0.000 0.000 0.310 208 G C -0.699 174.218 174.900 0.029 0.000 1.123 208 G CA -0.538 44.569 45.100 0.012 0.000 0.873 208 G HN 0.672 nan 8.290 nan 0.000 0.460 209 V N 4.213 124.152 119.914 0.042 0.000 2.378 209 V HA 0.339 4.459 4.120 -0.000 0.000 0.288 209 V C 0.265 176.403 176.094 0.073 0.000 1.016 209 V CA -0.511 61.822 62.300 0.055 0.000 0.840 209 V CB 1.293 33.145 31.823 0.050 0.000 0.994 209 V HN 0.748 nan 8.190 nan 0.000 0.431 210 M N 6.861 126.526 119.600 0.108 0.000 2.146 210 M HA 0.620 5.100 4.480 -0.000 0.000 0.357 210 M C -0.487 175.914 176.300 0.168 0.000 1.261 210 M CA -0.072 55.334 55.300 0.176 0.000 1.106 210 M CB 0.881 33.624 32.600 0.238 0.000 1.612 210 M HN 0.724 nan 8.290 nan 0.000 0.470 211 I N 1.414 121.997 120.570 0.022 0.000 2.686 211 I HA 0.742 4.912 4.170 -0.000 0.000 0.295 211 I C -2.830 172.809 176.117 -0.797 0.000 1.114 211 I CA -2.460 58.678 61.300 -0.270 0.000 1.038 211 I CB 2.643 40.517 38.000 -0.209 0.000 1.238 211 I HN 0.366 nan 8.210 nan 0.000 0.420 212 P HA 0.434 nan 4.420 nan 0.000 0.277 212 P C -0.999 175.891 177.300 -0.684 0.000 1.240 212 P CA -0.152 62.215 63.100 -1.222 0.000 0.798 212 P CB 1.541 32.793 31.700 -0.747 0.000 0.979 213 I N 3.073 123.256 120.570 -0.644 0.000 2.418 213 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 213 I C -2.322 173.622 176.117 -0.288 0.000 1.008 213 I CA -2.832 58.200 61.300 -0.446 0.000 1.104 213 I CB 1.690 39.337 38.000 -0.589 0.000 1.264 213 I HN 0.130 nan 8.210 nan 0.000 0.438 214 P HA 0.074 nan 4.420 nan 0.000 0.266 214 P C -1.017 176.046 177.300 -0.395 0.000 1.195 214 P CA -0.231 62.601 63.100 -0.447 0.000 0.768 214 P CB 0.375 31.486 31.700 -0.981 0.000 0.838 215 Q N 1.067 120.744 119.800 -0.206 0.000 2.259 215 Q HA 0.236 4.576 4.340 -0.000 0.000 0.246 215 Q C -0.725 175.293 176.000 0.030 0.000 0.920 215 Q CA -0.514 55.221 55.803 -0.114 0.000 0.895 215 Q CB 0.692 29.385 28.738 -0.074 0.000 1.220 215 Q HN 0.420 nan 8.270 nan 0.000 0.439 216 Y N 3.396 123.682 120.300 -0.023 0.000 2.504 216 Y HA 0.205 4.755 4.550 -0.000 0.000 0.351 216 Y C -2.025 173.938 175.900 0.105 0.000 0.988 216 Y CA -2.514 55.635 58.100 0.080 0.000 1.239 216 Y CB 0.975 39.521 38.460 0.143 0.000 1.128 216 Y HN 0.518 nan 8.280 nan 0.000 0.525 217 P HA -0.174 nan 4.420 nan 0.000 0.228 217 P C 1.588 178.668 177.300 -0.367 0.000 1.151 217 P CA 0.706 63.608 63.100 -0.331 0.000 0.770 217 P CB 0.193 31.680 31.700 -0.356 0.000 0.786 218 L N -1.215 119.637 121.223 -0.618 0.000 2.043 218 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 218 L C 1.997 178.704 176.870 -0.271 0.000 1.075 218 L CA 2.051 56.636 54.840 -0.424 0.000 0.752 218 L CB -1.263 40.549 42.059 -0.412 0.000 0.891 218 L HN -0.022 nan 8.230 nan 0.000 0.432 219 Y N -1.204 119.026 120.300 -0.117 0.000 2.163 219 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 219 Y C 3.005 178.854 175.900 -0.085 0.000 1.136 219 Y CA 1.709 59.766 58.100 -0.072 0.000 1.147 219 Y CB -0.985 37.450 38.460 -0.041 0.000 0.987 219 Y HN 0.229 nan 8.280 nan 0.000 0.509 220 S N -0.207 115.525 115.700 0.052 0.000 2.368 220 S HA -0.322 4.147 4.470 -0.000 0.000 0.226 220 S C 2.335 176.907 174.600 -0.047 0.000 1.044 220 S CA 1.457 59.647 58.200 -0.015 0.000 1.062 220 S CB -0.708 62.461 63.200 -0.053 0.000 0.931 220 S HN 0.507 nan 8.310 nan 0.000 0.440 221 A N 0.537 123.306 122.820 -0.084 0.000 1.883 221 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 221 A C 2.332 179.866 177.584 -0.083 0.000 1.186 221 A CA 1.936 53.915 52.037 -0.097 0.000 0.624 221 A CB -1.052 17.871 19.000 -0.127 0.000 0.822 221 A HN 0.442 nan 8.150 nan 0.000 0.444 222 V N 0.123 119.983 119.914 -0.089 0.000 2.343 222 V HA -0.270 3.849 4.120 -0.000 0.000 0.247 222 V C 2.413 178.481 176.094 -0.044 0.000 1.051 222 V CA 1.983 64.237 62.300 -0.077 0.000 1.036 222 V CB -0.745 31.014 31.823 -0.107 0.000 0.654 222 V HN 0.566 nan 8.190 nan 0.000 0.451 223 I N 0.107 120.664 120.570 -0.022 0.000 2.163 223 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 223 I C 2.593 178.699 176.117 -0.018 0.000 1.085 223 I CA 1.778 63.074 61.300 -0.007 0.000 1.347 223 I CB -0.428 37.580 38.000 0.013 0.000 1.044 223 I HN 0.258 nan 8.210 nan 0.000 0.408 224 S N 0.218 115.900 115.700 -0.030 0.000 2.359 224 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 224 S C 1.920 176.496 174.600 -0.041 0.000 1.035 224 S CA 1.222 59.400 58.200 -0.037 0.000 1.018 224 S CB -0.315 62.852 63.200 -0.054 0.000 0.876 224 S HN 0.412 nan 8.310 nan 0.000 0.448 225 E N 1.056 121.228 120.200 -0.048 0.000 2.130 225 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 225 E C 1.695 178.277 176.600 -0.031 0.000 0.998 225 E CA 0.847 57.222 56.400 -0.042 0.000 0.806 225 E CB -0.282 29.392 29.700 -0.042 0.000 0.738 225 E HN 0.495 nan 8.360 nan 0.000 0.459 226 L N 0.283 121.489 121.223 -0.028 0.000 2.592 226 L HA 0.046 4.386 4.340 -0.000 0.000 0.227 226 L C 0.187 177.048 176.870 -0.016 0.000 1.127 226 L CA -0.153 54.673 54.840 -0.023 0.000 0.884 226 L CB 0.015 42.059 42.059 -0.026 0.000 1.065 226 L HN -0.024 nan 8.230 nan 0.000 0.457 227 D N 0.788 121.178 120.400 -0.016 0.000 2.708 227 D HA -0.182 4.457 4.640 -0.000 0.000 0.236 227 D C 0.261 176.560 176.300 -0.001 0.000 1.146 227 D CA 0.774 54.769 54.000 -0.009 0.000 0.662 227 D CB -0.298 40.497 40.800 -0.008 0.000 1.059 227 D HN 0.418 nan 8.370 nan 0.000 0.428 228 A N -0.032 122.788 122.820 0.000 0.000 2.248 228 A HA 0.701 5.021 4.320 -0.000 0.000 0.316 228 A C 0.129 177.727 177.584 0.023 0.000 1.101 228 A CA -0.623 51.420 52.037 0.009 0.000 0.875 228 A CB 0.787 19.789 19.000 0.004 0.000 1.207 228 A HN 0.224 nan 8.150 nan 0.000 0.504 229 I N 0.728 121.320 120.570 0.036 0.000 2.336 229 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 229 I C 0.430 176.583 176.117 0.060 0.000 0.991 229 I CA -0.161 61.178 61.300 0.064 0.000 1.227 229 I CB 0.856 38.918 38.000 0.103 0.000 1.366 229 I HN 0.803 nan 8.210 nan 0.000 0.466 230 Q N 5.149 124.985 119.800 0.060 0.000 2.288 230 Q HA 0.421 4.761 4.340 -0.000 0.000 0.258 230 Q C -1.397 174.647 176.000 0.072 0.000 0.957 230 Q CA -0.255 55.577 55.803 0.048 0.000 0.919 230 Q CB 1.090 29.842 28.738 0.023 0.000 1.185 230 Q HN 0.518 nan 8.270 nan 0.000 0.408 231 V N 5.051 125.004 119.914 0.065 0.000 2.376 231 V HA 0.268 4.388 4.120 -0.000 0.000 0.287 231 V C -0.554 175.574 176.094 0.057 0.000 1.015 231 V CA -1.107 61.245 62.300 0.087 0.000 0.834 231 V CB 1.402 33.283 31.823 0.097 0.000 1.001 231 V HN 0.775 nan 8.190 nan 0.000 0.428 232 N N 4.133 122.844 118.700 0.018 0.000 2.520 232 N HA 0.423 5.163 4.740 -0.000 0.000 0.273 232 N C -0.730 174.752 175.510 -0.047 0.000 1.155 232 N CA -0.115 52.858 53.050 -0.128 0.000 0.967 232 N CB 0.998 39.370 38.487 -0.191 0.000 1.092 232 N HN 0.763 nan 8.380 nan 0.000 0.457 233 Y N -0.539 119.631 120.300 -0.217 0.000 2.499 233 Y HA 0.588 5.138 4.550 -0.000 0.000 0.347 233 Y C -1.466 174.265 175.900 -0.282 0.000 0.987 233 Y CA -1.345 56.676 58.100 -0.132 0.000 1.044 233 Y CB 0.642 39.074 38.460 -0.048 0.000 1.245 233 Y HN 0.346 nan 8.280 nan 0.000 0.461 234 Y N 3.643 124.050 120.300 0.179 0.000 2.335 234 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 234 Y C 0.061 176.080 175.900 0.198 0.000 0.987 234 Y CA -0.801 57.364 58.100 0.108 0.000 1.140 234 Y CB 1.230 39.751 38.460 0.102 0.000 1.173 234 Y HN 0.573 nan 8.280 nan 0.000 0.486 235 L N 3.125 124.503 121.223 0.258 0.000 2.483 235 L HA 0.035 4.374 4.340 -0.000 0.000 0.276 235 L C 0.294 177.401 176.870 0.395 0.000 1.213 235 L CA 0.089 55.132 54.840 0.337 0.000 0.843 235 L CB 0.366 42.601 42.059 0.294 0.000 1.107 235 L HN 0.599 nan 8.230 nan 0.000 0.487 236 D N 1.717 122.292 120.400 0.292 0.000 2.441 236 D HA 0.015 4.655 4.640 -0.000 0.000 0.221 236 D C 0.875 177.165 176.300 -0.016 0.000 1.156 236 D CA 0.038 54.121 54.000 0.139 0.000 0.896 236 D CB 0.796 41.647 40.800 0.084 0.000 1.028 236 D HN 0.541 nan 8.370 nan 0.000 0.509 237 E N 2.406 122.499 120.200 -0.178 0.000 2.204 237 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 237 E C 0.682 176.997 176.600 -0.476 0.000 0.990 237 E CA 0.915 56.868 56.400 -0.744 0.000 0.821 237 E CB 0.346 29.544 29.700 -0.836 0.000 0.750 237 E HN 0.554 nan 8.360 nan 0.000 0.477 238 E N -0.093 119.967 120.200 -0.232 0.000 2.502 238 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 238 E C 0.176 176.706 176.600 -0.116 0.000 1.062 238 E CA 0.020 56.322 56.400 -0.164 0.000 0.867 238 E CB 0.161 29.797 29.700 -0.107 0.000 0.888 238 E HN 0.016 nan 8.360 nan 0.000 0.510 239 N N 0.017 118.655 118.700 -0.103 0.000 2.723 239 N HA 0.073 4.813 4.740 -0.000 0.000 0.290 239 N C -1.146 174.345 175.510 -0.033 0.000 1.882 239 N CA -0.364 52.655 53.050 -0.051 0.000 0.851 239 N CB -0.327 38.148 38.487 -0.019 0.000 1.234 239 N HN -0.007 nan 8.380 nan 0.000 0.491 240 C N 0.878 120.129 119.300 -0.082 0.000 4.268 240 C HA -0.207 4.253 4.460 -0.000 0.000 0.299 240 C C 0.395 175.474 174.990 0.149 0.000 1.429 240 C CA 0.450 59.462 59.018 -0.009 0.000 2.018 240 C CB -2.852 24.930 27.740 0.069 0.000 1.277 240 C HN 0.976 nan 8.230 nan 0.000 0.767 241 W N -3.149 118.185 121.300 0.057 0.000 4.435 241 W HA -0.184 4.476 4.660 -0.000 0.000 0.351 241 W C 0.984 177.533 176.519 0.050 0.000 1.319 241 W CA 0.248 57.620 57.345 0.045 0.000 0.791 241 W CB -1.640 27.833 29.460 0.021 0.000 2.419 241 W HN 1.020 nan 8.180 nan 0.000 1.406 242 A N 0.485 123.430 122.820 0.209 0.000 2.466 242 A HA 0.498 4.818 4.320 -0.000 0.000 0.238 242 A C 0.254 177.930 177.584 0.154 0.000 1.074 242 A CA -0.076 52.049 52.037 0.148 0.000 0.774 242 A CB 0.318 19.365 19.000 0.079 0.000 1.015 242 A HN 0.298 nan 8.150 nan 0.000 0.498 243 L N 2.313 123.608 121.223 0.121 0.000 2.367 243 L HA 0.204 4.544 4.340 -0.000 0.000 0.275 243 L C 0.598 177.478 176.870 0.016 0.000 1.129 243 L CA -0.205 54.686 54.840 0.085 0.000 0.839 243 L CB 0.434 42.521 42.059 0.047 0.000 1.133 243 L HN 0.768 nan 8.230 nan 0.000 0.453 244 N N 2.624 121.318 118.700 -0.009 0.000 2.479 244 N HA 0.153 4.893 4.740 -0.000 0.000 0.261 244 N C 0.452 175.882 175.510 -0.132 0.000 0.979 244 N CA -0.349 52.678 53.050 -0.040 0.000 0.930 244 N CB 2.020 40.513 38.487 0.009 0.000 1.172 244 N HN 0.318 nan 8.380 nan 0.000 0.499 245 V N 3.353 123.165 119.914 -0.170 0.000 2.594 245 V HA -0.171 3.949 4.120 -0.000 0.000 0.253 245 V C 1.923 177.849 176.094 -0.279 0.000 1.069 245 V CA 1.186 63.297 62.300 -0.314 0.000 1.082 245 V CB -0.423 31.280 31.823 -0.201 0.000 0.680 245 V HN 0.647 nan 8.190 nan 0.000 0.469 246 N N 0.442 119.065 118.700 -0.127 0.000 2.142 246 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 246 N C 1.930 177.403 175.510 -0.062 0.000 1.023 246 N CA 1.601 54.611 53.050 -0.066 0.000 0.852 246 N CB -0.230 38.242 38.487 -0.025 0.000 0.998 246 N HN 0.671 nan 8.380 nan 0.000 0.424 247 E N 1.687 121.852 120.200 -0.057 0.000 2.058 247 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 247 E C 2.040 178.607 176.600 -0.054 0.000 0.997 247 E CA 1.010 57.406 56.400 -0.008 0.000 0.801 247 E CB -0.543 29.193 29.700 0.060 0.000 0.746 247 E HN 0.295 nan 8.360 nan 0.000 0.450 248 L N 0.082 121.162 121.223 -0.238 0.000 2.079 248 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 248 L C 2.987 179.700 176.870 -0.261 0.000 1.081 248 L CA 1.773 56.375 54.840 -0.396 0.000 0.752 248 L CB -0.535 40.966 42.059 -0.930 0.000 0.896 248 L HN 0.203 nan 8.230 nan 0.000 0.433 249 R N 0.356 120.693 120.500 -0.272 0.000 2.081 249 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 249 R C 2.534 178.900 176.300 0.110 0.000 1.131 249 R CA 1.260 57.414 56.100 0.090 0.000 0.960 249 R CB -0.036 30.343 30.300 0.133 0.000 0.856 249 R HN 0.304 nan 8.270 nan 0.000 0.436 250 R N -0.087 120.448 120.500 0.058 0.000 2.083 250 R HA -0.128 4.211 4.340 -0.000 0.000 0.237 250 R C 2.338 178.699 176.300 0.102 0.000 1.137 250 R CA 1.522 57.669 56.100 0.077 0.000 0.951 250 R CB -0.458 29.882 30.300 0.067 0.000 0.851 250 R HN 0.249 nan 8.270 nan 0.000 0.434 251 A N 0.834 123.723 122.820 0.114 0.000 1.902 251 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 251 A C 2.424 180.088 177.584 0.133 0.000 1.181 251 A CA 1.283 53.406 52.037 0.143 0.000 0.623 251 A CB -0.520 18.584 19.000 0.175 0.000 0.818 251 A HN 0.120 nan 8.150 nan 0.000 0.443 252 V N -0.171 119.838 119.914 0.158 0.000 2.343 252 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 252 V C 2.678 178.828 176.094 0.094 0.000 1.051 252 V CA 2.350 64.741 62.300 0.152 0.000 1.036 252 V CB -0.779 31.198 31.823 0.257 0.000 0.654 252 V HN 0.653 nan 8.190 nan 0.000 0.451 253 Q N -0.404 119.458 119.800 0.104 0.000 2.046 253 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 253 Q C 2.478 178.513 176.000 0.059 0.000 0.975 253 Q CA 1.843 57.689 55.803 0.073 0.000 0.836 253 Q CB -0.272 28.513 28.738 0.078 0.000 0.896 253 Q HN 0.674 nan 8.270 nan 0.000 0.428 254 E N 0.323 120.569 120.200 0.077 0.000 2.153 254 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 254 E C 1.788 178.434 176.600 0.076 0.000 0.988 254 E CA 1.025 57.479 56.400 0.090 0.000 0.811 254 E CB -0.284 29.484 29.700 0.113 0.000 0.746 254 E HN 0.506 nan 8.360 nan 0.000 0.466 255 A N 0.132 122.959 122.820 0.012 0.000 2.067 255 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 255 A C 2.177 179.562 177.584 -0.332 0.000 1.156 255 A CA 1.220 53.139 52.037 -0.197 0.000 0.683 255 A CB -0.382 18.547 19.000 -0.118 0.000 0.808 255 A HN 0.410 nan 8.150 nan 0.000 0.455 256 K N -0.234 120.091 120.400 -0.125 0.000 2.362 256 K HA -0.089 4.230 4.320 -0.000 0.000 0.200 256 K C 1.839 178.394 176.600 -0.075 0.000 1.046 256 K CA 1.060 57.289 56.287 -0.096 0.000 0.952 256 K CB -0.423 32.057 32.500 -0.035 0.000 0.753 256 K HN 0.664 nan 8.250 nan 0.000 0.466 257 D N 0.978 121.356 120.400 -0.036 0.000 2.104 257 D HA -0.211 4.428 4.640 -0.000 0.000 0.194 257 D C 1.484 177.820 176.300 0.062 0.000 0.994 257 D CA 1.905 55.931 54.000 0.044 0.000 0.830 257 D CB -0.684 40.197 40.800 0.134 0.000 0.959 257 D HN 0.713 nan 8.370 nan 0.000 0.452 258 H N -3.073 116.012 119.070 0.024 0.000 2.923 258 H HA 0.474 5.030 4.556 -0.000 0.000 0.268 258 H C 0.578 175.917 175.328 0.019 0.000 1.148 258 H CA -0.039 56.021 56.048 0.020 0.000 1.146 258 H CB -0.399 29.376 29.762 0.021 0.000 1.607 258 H HN 0.797 nan 8.280 nan 0.000 0.566 259 C N -1.754 117.416 119.300 -0.216 0.000 3.293 259 C HA 0.556 5.016 4.460 -0.000 0.000 0.362 259 C C -1.490 173.441 174.990 -0.099 0.000 1.539 259 C CA -1.061 57.892 59.018 -0.108 0.000 1.201 259 C CB 1.573 29.251 27.740 -0.103 0.000 1.770 259 C HN 0.351 nan 8.230 nan 0.000 0.440 260 D N 1.855 122.222 120.400 -0.055 0.000 2.477 260 D HA 0.517 5.157 4.640 -0.000 0.000 0.239 260 D C -2.620 173.661 176.300 -0.031 0.000 1.102 260 D CA -1.532 52.444 54.000 -0.040 0.000 0.901 260 D CB 0.804 41.591 40.800 -0.021 0.000 1.026 260 D HN 0.385 nan 8.370 nan 0.000 0.515 261 P HA 0.082 nan 4.420 nan 0.000 0.260 261 P C 0.143 177.445 177.300 0.003 0.000 1.207 261 P CA -0.061 63.035 63.100 -0.005 0.000 0.780 261 P CB 0.724 32.427 31.700 0.005 0.000 0.789 262 K N 1.489 121.900 120.400 0.019 0.000 2.491 262 K HA 0.232 4.552 4.320 -0.000 0.000 0.211 262 K C -0.166 176.474 176.600 0.068 0.000 1.210 262 K CA 0.214 56.517 56.287 0.027 0.000 1.003 262 K CB 0.977 33.486 32.500 0.014 0.000 1.009 262 K HN 0.180 nan 8.250 nan 0.000 0.577 263 V N 1.948 121.907 119.914 0.075 0.000 2.760 263 V HA 0.450 4.570 4.120 -0.000 0.000 0.309 263 V C -1.324 174.845 176.094 0.126 0.000 1.077 263 V CA -1.157 61.212 62.300 0.116 0.000 0.910 263 V CB 2.409 34.267 31.823 0.059 0.000 1.008 263 V HN -0.027 nan 8.190 nan 0.000 0.424 264 L N 5.060 126.374 121.223 0.151 0.000 2.372 264 L HA 0.694 5.033 4.340 -0.000 0.000 0.274 264 L C -0.553 176.378 176.870 0.100 0.000 0.988 264 L CA -0.020 54.898 54.840 0.131 0.000 0.833 264 L CB 1.099 43.235 42.059 0.128 0.000 1.236 264 L HN 0.799 nan 8.230 nan 0.000 0.410 265 C N 6.172 125.516 119.300 0.073 0.000 2.285 265 C HA 0.653 5.113 4.460 -0.000 0.000 0.335 265 C C 0.093 175.071 174.990 -0.019 0.000 1.267 265 C CA -0.975 58.017 59.018 -0.042 0.000 1.762 265 C CB -0.335 27.217 27.740 -0.313 0.000 2.365 265 C HN 0.520 nan 8.230 nan 0.000 0.527 266 I N 4.300 124.832 120.570 -0.063 0.000 2.433 266 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 266 I C -0.129 175.981 176.117 -0.012 0.000 1.001 266 I CA -0.810 60.479 61.300 -0.018 0.000 1.119 266 I CB 1.461 39.374 38.000 -0.145 0.000 1.289 266 I HN 0.566 nan 8.210 nan 0.000 0.438 267 I N 5.203 125.794 120.570 0.035 0.000 2.382 267 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 267 I C -0.471 175.719 176.117 0.122 0.000 1.007 267 I CA -0.343 60.995 61.300 0.063 0.000 1.142 267 I CB 1.344 39.351 38.000 0.011 0.000 1.289 267 I HN 0.518 nan 8.210 nan 0.000 0.453 268 N N 7.935 126.754 118.700 0.197 0.000 2.454 268 N HA 0.480 5.219 4.740 -0.000 0.000 0.291 268 N C -2.931 172.774 175.510 0.326 0.000 1.079 268 N CA -1.519 51.686 53.050 0.258 0.000 0.893 268 N CB 2.618 41.304 38.487 0.332 0.000 1.512 268 N HN 0.079 nan 8.380 nan 0.000 0.497 269 P HA 0.202 nan 4.420 nan 0.000 0.270 269 P C 0.049 177.395 177.300 0.076 0.000 1.223 269 P CA -0.250 62.928 63.100 0.131 0.000 0.785 269 P CB 0.593 32.320 31.700 0.046 0.000 0.923 270 G N 1.060 109.861 108.800 0.001 0.000 2.507 270 G HA2 0.372 4.332 3.960 -0.000 0.000 0.271 270 G HA3 0.372 4.332 3.960 -0.000 0.000 0.271 270 G C -0.614 174.206 174.900 -0.132 0.000 1.189 270 G CA -0.046 45.014 45.100 -0.067 0.000 0.859 270 G HN 0.545 nan 8.290 nan 0.000 0.542 271 N N 0.449 119.056 118.700 -0.154 0.000 2.519 271 N HA 0.358 5.098 4.740 -0.000 0.000 0.291 271 N C -2.450 172.876 175.510 -0.306 0.000 1.107 271 N CA -1.916 51.033 53.050 -0.167 0.000 0.904 271 N CB 2.877 41.360 38.487 -0.007 0.000 1.500 271 N HN 0.138 nan 8.380 nan 0.000 0.510 272 P HA 0.178 nan 4.420 nan 0.000 0.261 272 P C 0.480 177.409 177.300 -0.618 0.000 1.352 272 P CA 0.157 62.821 63.100 -0.726 0.000 0.891 272 P CB 0.007 30.937 31.700 -1.284 0.000 1.383 273 T N -5.355 108.789 114.554 -0.684 0.000 3.057 273 T HA 0.258 4.608 4.350 -0.000 0.000 0.254 273 T C 1.577 176.098 174.700 -0.298 0.000 1.094 273 T CA 0.679 62.303 62.100 -0.793 0.000 1.088 273 T CB -0.898 67.158 68.868 -1.354 0.000 0.934 273 T HN 0.167 nan 8.240 nan 0.000 0.497 274 G N 2.276 110.974 108.800 -0.171 0.000 2.179 274 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.257 274 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.257 274 G C -0.058 174.852 174.900 0.017 0.000 1.010 274 G CA 0.363 45.434 45.100 -0.049 0.000 0.736 274 G HN 0.994 nan 8.290 nan 0.000 0.513 275 Q N -0.260 119.556 119.800 0.026 0.000 2.215 275 Q HA 0.715 5.055 4.340 -0.000 0.000 0.256 275 Q C -0.839 175.207 176.000 0.076 0.000 0.972 275 Q CA -0.860 55.006 55.803 0.105 0.000 0.889 275 Q CB 2.406 31.270 28.738 0.210 0.000 1.281 275 Q HN 0.508 nan 8.270 nan 0.000 0.456 276 V N 2.506 122.475 119.914 0.092 0.000 2.483 276 V HA 0.227 4.347 4.120 -0.000 0.000 0.297 276 V C -0.271 175.889 176.094 0.111 0.000 1.027 276 V CA -0.895 61.465 62.300 0.100 0.000 0.855 276 V CB 1.627 33.492 31.823 0.070 0.000 0.995 276 V HN 0.728 nan 8.190 nan 0.000 0.424 277 Q N 2.224 122.097 119.800 0.121 0.000 2.340 277 Q HA 0.368 4.708 4.340 -0.000 0.000 0.249 277 Q C 0.549 176.597 176.000 0.080 0.000 0.957 277 Q CA -0.060 55.801 55.803 0.096 0.000 0.882 277 Q CB 1.671 30.468 28.738 0.099 0.000 1.235 277 Q HN 0.930 nan 8.270 nan 0.000 0.439 278 S N 0.978 116.700 115.700 0.037 0.000 2.603 278 S HA 0.187 4.657 4.470 -0.000 0.000 0.268 278 S C 1.006 175.534 174.600 -0.119 0.000 1.317 278 S CA -0.571 57.627 58.200 -0.004 0.000 1.012 278 S CB 1.449 64.633 63.200 -0.026 0.000 0.926 278 S HN 0.711 nan 8.310 nan 0.000 0.539 279 R N 1.237 121.556 120.500 -0.301 0.000 2.091 279 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 279 R C 2.618 178.726 176.300 -0.320 0.000 1.136 279 R CA 2.019 57.815 56.100 -0.507 0.000 0.959 279 R CB -1.094 28.750 30.300 -0.761 0.000 0.856 279 R HN 0.855 nan 8.270 nan 0.000 0.437 280 K N 0.221 120.484 120.400 -0.228 0.000 2.057 280 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 280 K C 2.128 178.637 176.600 -0.152 0.000 1.049 280 K CA 1.554 57.736 56.287 -0.175 0.000 0.931 280 K CB -1.659 30.765 32.500 -0.127 0.000 0.714 280 K HN 0.518 nan 8.250 nan 0.000 0.440 281 C N 0.185 119.411 119.300 -0.123 0.000 2.429 281 C HA 0.029 4.489 4.460 -0.000 0.000 0.277 281 C C 2.477 177.399 174.990 -0.114 0.000 1.262 281 C CA 0.871 59.836 59.018 -0.088 0.000 1.733 281 C CB -0.973 26.741 27.740 -0.044 0.000 2.010 281 C HN 0.636 nan 8.230 nan 0.000 0.483 282 I N 0.738 121.184 120.570 -0.208 0.000 2.208 282 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 282 I C 2.676 178.583 176.117 -0.350 0.000 1.097 282 I CA 2.272 63.329 61.300 -0.406 0.000 1.363 282 I CB -0.683 36.923 38.000 -0.657 0.000 1.051 282 I HN 0.529 nan 8.210 nan 0.000 0.413 283 E N 0.966 120.994 120.200 -0.286 0.000 2.077 283 E HA -0.253 4.096 4.350 -0.000 0.000 0.193 283 E C 1.645 178.157 176.600 -0.146 0.000 0.989 283 E CA 1.522 57.776 56.400 -0.243 0.000 0.800 283 E CB 0.103 29.655 29.700 -0.246 0.000 0.746 283 E HN 0.406 nan 8.360 nan 0.000 0.452 284 D N -0.015 120.325 120.400 -0.101 0.000 2.144 284 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 284 D C 2.038 178.396 176.300 0.097 0.000 0.978 284 D CA 0.776 54.765 54.000 -0.019 0.000 0.833 284 D CB -0.105 40.670 40.800 -0.042 0.000 0.961 284 D HN 0.117 nan 8.370 nan 0.000 0.470 285 V N 1.175 121.134 119.914 0.076 0.000 2.343 285 V HA -0.203 3.916 4.120 -0.000 0.000 0.247 285 V C 2.487 178.751 176.094 0.284 0.000 1.051 285 V CA 1.040 63.456 62.300 0.193 0.000 1.036 285 V CB -0.305 31.651 31.823 0.222 0.000 0.654 285 V HN 0.177 nan 8.190 nan 0.000 0.451 286 I N -0.413 120.262 120.570 0.176 0.000 2.226 286 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 286 I C 2.505 178.710 176.117 0.146 0.000 1.100 286 I CA 2.011 63.398 61.300 0.146 0.000 1.374 286 I CB -0.518 37.469 38.000 -0.021 0.000 1.057 286 I HN 0.395 nan 8.210 nan 0.000 0.413 287 H N 0.502 119.570 119.070 -0.004 0.000 2.353 287 H HA -0.272 4.283 4.556 -0.000 0.000 0.300 287 H C 2.030 177.544 175.328 0.311 0.000 1.090 287 H CA 2.011 58.111 56.048 0.087 0.000 1.327 287 H CB -0.152 29.594 29.762 -0.025 0.000 1.383 287 H HN 0.298 nan 8.280 nan 0.000 0.508 288 F N 0.802 120.901 119.950 0.248 0.000 2.134 288 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 288 F C 2.463 178.339 175.800 0.128 0.000 1.097 288 F CA 1.467 59.576 58.000 0.182 0.000 1.264 288 F CB -0.899 38.172 39.000 0.119 0.000 1.001 288 F HN 0.265 nan 8.300 nan 0.000 0.479 289 A N -0.220 122.661 122.820 0.100 0.000 1.902 289 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 289 A C 2.118 179.695 177.584 -0.011 0.000 1.181 289 A CA 1.628 53.663 52.037 -0.002 0.000 0.623 289 A CB -1.895 17.186 19.000 0.136 0.000 0.818 289 A HN 0.759 nan 8.150 nan 0.000 0.443 290 W N 0.700 121.936 121.300 -0.106 0.000 2.354 290 W HA -0.202 4.458 4.660 -0.001 0.000 0.315 290 W C 2.115 178.529 176.519 -0.175 0.000 1.206 290 W CA 2.033 59.321 57.345 -0.094 0.000 1.290 290 W CB -0.295 29.178 29.460 0.022 0.000 1.152 290 W HN 0.497 nan 8.180 nan 0.000 0.489 291 E N -0.218 119.926 120.200 -0.094 0.000 2.097 291 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 291 E C 1.619 177.987 176.600 -0.386 0.000 1.000 291 E CA 1.776 57.987 56.400 -0.316 0.000 0.804 291 E CB -0.233 29.413 29.700 -0.089 0.000 0.740 291 E HN 0.289 nan 8.360 nan 0.000 0.454 292 E N -0.053 119.886 120.200 -0.435 0.000 2.474 292 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 292 E C -0.226 176.212 176.600 -0.271 0.000 1.039 292 E CA 0.043 56.205 56.400 -0.397 0.000 0.881 292 E CB 0.616 29.950 29.700 -0.610 0.000 0.970 292 E HN 0.058 nan 8.360 nan 0.000 0.486 293 K N 0.166 120.414 120.400 -0.255 0.000 3.125 293 K HA -0.149 4.171 4.320 -0.000 0.000 0.268 293 K C -0.719 175.830 176.600 -0.085 0.000 1.078 293 K CA 0.344 56.534 56.287 -0.162 0.000 0.775 293 K CB -2.290 30.128 32.500 -0.137 0.000 1.253 293 K HN 0.166 nan 8.250 nan 0.000 0.486 294 L N 0.225 121.400 121.223 -0.079 0.000 2.289 294 L HA 0.459 4.799 4.340 -0.000 0.000 0.285 294 L C 0.679 177.585 176.870 0.060 0.000 1.049 294 L CA -0.980 53.864 54.840 0.006 0.000 0.804 294 L CB 0.749 42.810 42.059 0.003 0.000 1.195 294 L HN 0.102 nan 8.230 nan 0.000 0.428 295 F N 3.950 123.875 119.950 -0.041 0.000 2.504 295 F HA 0.277 4.804 4.527 -0.001 0.000 0.369 295 F C -0.120 175.683 175.800 0.005 0.000 1.082 295 F CA -0.211 57.769 58.000 -0.033 0.000 1.216 295 F CB 0.461 39.434 39.000 -0.046 0.000 1.108 295 F HN 0.279 nan 8.300 nan 0.000 0.554 296 L N 6.973 128.210 121.223 0.024 0.000 2.289 296 L HA 0.315 4.655 4.340 -0.000 0.000 0.285 296 L C -0.988 175.993 176.870 0.184 0.000 1.049 296 L CA -0.919 53.962 54.840 0.067 0.000 0.804 296 L CB 1.215 43.237 42.059 -0.061 0.000 1.195 296 L HN 0.479 nan 8.230 nan 0.000 0.428 297 L N 3.982 125.336 121.223 0.219 0.000 2.280 297 L HA 0.503 4.843 4.340 -0.000 0.000 0.287 297 L C 0.226 177.160 176.870 0.107 0.000 1.023 297 L CA 0.017 55.048 54.840 0.318 0.000 0.819 297 L CB 1.535 43.867 42.059 0.454 0.000 1.212 297 L HN 0.603 nan 8.230 nan 0.000 0.420 298 A N 1.989 124.842 122.820 0.056 0.000 2.444 298 A HA 0.413 4.733 4.320 -0.000 0.000 0.332 298 A C -0.396 177.337 177.584 0.248 0.000 1.430 298 A CA -0.464 51.527 52.037 -0.077 0.000 0.975 298 A CB -0.115 18.763 19.000 -0.203 0.000 1.147 298 A HN 0.591 nan 8.150 nan 0.000 0.524 299 D N 2.645 123.198 120.400 0.254 0.000 2.441 299 D HA 0.201 4.841 4.640 -0.000 0.000 0.221 299 D C 0.172 176.597 176.300 0.207 0.000 1.156 299 D CA 0.138 54.318 54.000 0.301 0.000 0.896 299 D CB 0.474 41.423 40.800 0.249 0.000 1.028 299 D HN 0.593 nan 8.370 nan 0.000 0.509 300 E N 2.437 122.753 120.200 0.194 0.000 2.736 300 E HA 0.045 4.395 4.350 -0.000 0.000 0.208 300 E C 1.745 178.306 176.600 -0.065 0.000 0.996 300 E CA -0.102 56.374 56.400 0.126 0.000 1.104 300 E CB 0.817 30.662 29.700 0.240 0.000 1.111 300 E HN 0.411 nan 8.360 nan 0.000 0.455 301 V N -1.720 118.175 119.914 -0.031 0.000 2.594 301 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 301 V C 1.256 177.200 176.094 -0.249 0.000 1.069 301 V CA 1.320 63.552 62.300 -0.113 0.000 1.082 301 V CB -0.676 31.020 31.823 -0.211 0.000 0.680 301 V HN 0.299 nan 8.190 nan 0.000 0.469 302 Y N 2.171 122.417 120.300 -0.091 0.000 2.495 302 Y HA 0.214 4.764 4.550 -0.000 0.000 0.293 302 Y C 2.446 178.209 175.900 -0.228 0.000 1.186 302 Y CA 0.168 58.201 58.100 -0.112 0.000 1.266 302 Y CB -0.547 37.872 38.460 -0.068 0.000 1.101 302 Y HN 0.516 nan 8.280 nan 0.000 0.517 303 Q N -0.646 118.948 119.800 -0.343 0.000 2.234 303 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 303 Q C 0.425 176.133 176.000 -0.488 0.000 0.980 303 Q CA 1.945 57.239 55.803 -0.847 0.000 0.869 303 Q CB -0.106 27.683 28.738 -1.582 0.000 0.912 303 Q HN 0.345 nan 8.270 nan 0.000 0.436 304 D N 0.653 120.929 120.400 -0.207 0.000 2.333 304 D HA -0.002 4.638 4.640 -0.000 0.000 0.208 304 D C -0.073 176.300 176.300 0.123 0.000 0.984 304 D CA 0.357 54.336 54.000 -0.035 0.000 0.873 304 D CB -0.018 40.702 40.800 -0.133 0.000 0.935 304 D HN 0.260 nan 8.370 nan 0.000 0.521 305 N N 0.519 119.266 118.700 0.077 0.000 3.322 305 N HA 0.145 4.885 4.740 -0.000 0.000 0.290 305 N C -1.120 174.213 175.510 -0.294 0.000 1.297 305 N CA -0.001 53.098 53.050 0.081 0.000 1.167 305 N CB 0.912 39.508 38.487 0.182 0.000 1.434 305 N HN -0.180 nan 8.380 nan 0.000 0.526 306 V N 2.094 121.875 119.914 -0.223 0.000 2.448 306 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 306 V C -0.267 175.705 176.094 -0.203 0.000 1.025 306 V CA -0.479 61.637 62.300 -0.307 0.000 0.859 306 V CB 1.045 32.828 31.823 -0.067 0.000 0.988 306 V HN 0.396 nan 8.190 nan 0.000 0.431 307 Y N 0.797 121.124 120.300 0.045 0.000 2.594 307 Y HA 0.246 4.795 4.550 -0.000 0.000 0.283 307 Y C 1.617 177.531 175.900 0.023 0.000 1.140 307 Y CA -0.632 57.483 58.100 0.024 0.000 1.261 307 Y CB -0.493 37.976 38.460 0.014 0.000 1.358 307 Y HN 0.463 nan 8.280 nan 0.000 0.513 308 S N 4.416 120.211 115.700 0.157 0.000 2.552 308 S HA 0.016 4.486 4.470 -0.000 0.000 0.289 308 S C -1.416 173.230 174.600 0.077 0.000 1.304 308 S CA -0.652 57.614 58.200 0.111 0.000 1.063 308 S CB 0.641 63.893 63.200 0.087 0.000 0.848 308 S HN 0.201 nan 8.310 nan 0.000 0.499 309 P HA -0.020 nan 4.420 nan 0.000 0.225 309 P C 0.243 177.569 177.300 0.045 0.000 1.156 309 P CA 0.748 63.877 63.100 0.048 0.000 0.787 309 P CB 0.129 31.853 31.700 0.040 0.000 0.802 310 D N -0.801 119.628 120.400 0.049 0.000 2.363 310 D HA 0.022 4.661 4.640 -0.000 0.000 0.226 310 D C 0.379 176.711 176.300 0.054 0.000 1.020 310 D CA 0.475 54.504 54.000 0.048 0.000 0.892 310 D CB -0.040 40.789 40.800 0.049 0.000 0.900 310 D HN 0.187 nan 8.370 nan 0.000 0.531 311 C N 0.371 119.702 119.300 0.052 0.000 2.898 311 C HA 0.679 5.138 4.460 -0.000 0.000 0.304 311 C C -0.146 174.859 174.990 0.025 0.000 1.237 311 C CA -1.097 57.952 59.018 0.052 0.000 1.529 311 C CB 2.576 30.344 27.740 0.047 0.000 2.021 311 C HN 0.278 nan 8.230 nan 0.000 0.474 312 R N 0.557 121.049 120.500 -0.013 0.000 2.774 312 R HA 0.685 5.025 4.340 -0.000 0.000 0.272 312 R C -1.381 174.765 176.300 -0.257 0.000 1.000 312 R CA -0.574 55.450 56.100 -0.127 0.000 0.906 312 R CB 1.071 31.261 30.300 -0.184 0.000 1.227 312 R HN 0.519 nan 8.270 nan 0.000 0.468 313 F N 2.980 122.750 119.950 -0.300 0.000 2.472 313 F HA 0.294 4.820 4.527 -0.000 0.000 0.364 313 F C -0.627 174.925 175.800 -0.414 0.000 1.090 313 F CA 0.128 57.985 58.000 -0.237 0.000 1.188 313 F CB 0.463 39.401 39.000 -0.104 0.000 1.105 313 F HN 0.412 nan 8.300 nan 0.000 0.536 314 H N 4.291 122.865 119.070 -0.827 0.000 2.589 314 H HA 0.240 4.796 4.556 -0.000 0.000 0.335 314 H C -0.148 174.556 175.328 -1.039 0.000 1.019 314 H CA -0.681 54.942 56.048 -0.709 0.000 1.213 314 H CB 1.546 31.071 29.762 -0.395 0.000 1.472 314 H HN 0.630 nan 8.280 nan 0.000 0.508 315 S N 1.889 117.165 115.700 -0.708 0.000 2.576 315 S HA 0.074 4.544 4.470 -0.000 0.000 0.276 315 S C 1.133 175.672 174.600 -0.101 0.000 1.339 315 S CA -0.548 57.455 58.200 -0.328 0.000 1.039 315 S CB 0.548 63.784 63.200 0.060 0.000 0.902 315 S HN 0.397 nan 8.310 nan 0.000 0.516 316 F N 1.626 121.551 119.950 -0.042 0.000 2.161 316 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 316 F C 2.465 178.290 175.800 0.041 0.000 1.089 316 F CA 1.871 59.873 58.000 0.004 0.000 1.282 316 F CB -0.546 38.477 39.000 0.039 0.000 1.010 316 F HN 0.630 nan 8.300 nan 0.000 0.485 317 K N 1.119 121.658 120.400 0.231 0.000 2.009 317 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 317 K C 2.094 178.805 176.600 0.185 0.000 1.049 317 K CA 1.899 58.312 56.287 0.211 0.000 0.929 317 K CB -0.449 32.147 32.500 0.159 0.000 0.714 317 K HN 0.159 nan 8.250 nan 0.000 0.440 318 K N -0.170 120.280 120.400 0.082 0.000 2.026 318 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 318 K C 1.830 178.451 176.600 0.035 0.000 1.048 318 K CA 1.697 58.014 56.287 0.051 0.000 0.929 318 K CB -0.098 32.404 32.500 0.003 0.000 0.713 318 K HN 0.066 nan 8.250 nan 0.000 0.439 319 V N 1.794 121.677 119.914 -0.052 0.000 2.343 319 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 319 V C 2.352 178.389 176.094 -0.093 0.000 1.051 319 V CA 1.541 63.763 62.300 -0.131 0.000 1.036 319 V CB -0.593 31.062 31.823 -0.281 0.000 0.654 319 V HN 0.365 nan 8.190 nan 0.000 0.451 320 L N -0.364 120.842 121.223 -0.028 0.000 1.990 320 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 320 L C 2.329 179.146 176.870 -0.087 0.000 1.072 320 L CA 2.217 57.031 54.840 -0.044 0.000 0.755 320 L CB -0.878 41.203 42.059 0.036 0.000 0.889 320 L HN 0.337 nan 8.230 nan 0.000 0.432 321 Y N 0.363 120.654 120.300 -0.015 0.000 2.242 321 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 321 Y C 2.571 178.460 175.900 -0.018 0.000 1.137 321 Y CA 1.800 59.898 58.100 -0.004 0.000 1.181 321 Y CB -0.337 38.124 38.460 0.001 0.000 0.989 321 Y HN 0.361 nan 8.280 nan 0.000 0.527 322 E N -0.519 119.725 120.200 0.073 0.000 2.265 322 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 322 E C 1.825 178.402 176.600 -0.039 0.000 0.996 322 E CA 1.047 57.450 56.400 0.006 0.000 0.832 322 E CB -0.241 29.442 29.700 -0.028 0.000 0.756 322 E HN 0.549 nan 8.360 nan 0.000 0.491 323 M N -0.201 119.351 119.600 -0.079 0.000 2.562 323 M HA 0.054 4.534 4.480 -0.000 0.000 0.257 323 M C 0.820 177.142 176.300 0.037 0.000 1.099 323 M CA 0.648 55.889 55.300 -0.099 0.000 1.099 323 M CB 0.322 32.737 32.600 -0.308 0.000 1.427 323 M HN 0.132 nan 8.290 nan 0.000 0.489 324 G N 0.212 109.015 108.800 0.005 0.000 2.663 324 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 324 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 324 G C -2.589 172.285 174.900 -0.043 0.000 1.288 324 G CA -0.829 44.271 45.100 -0.001 0.000 0.836 324 G HN 0.018 nan 8.290 nan 0.000 0.584 325 P HA -0.109 nan 4.420 nan 0.000 0.218 325 P C 1.754 178.981 177.300 -0.122 0.000 1.148 325 P CA 1.967 65.012 63.100 -0.092 0.000 0.822 325 P CB -0.079 31.592 31.700 -0.048 0.000 0.784 326 E N -0.105 119.984 120.200 -0.185 0.000 2.130 326 E HA -0.227 4.122 4.350 -0.000 0.000 0.196 326 E C 1.644 177.945 176.600 -0.500 0.000 0.998 326 E CA 1.585 57.783 56.400 -0.337 0.000 0.806 326 E CB -1.340 28.051 29.700 -0.516 0.000 0.738 326 E HN 0.346 nan 8.360 nan 0.000 0.459 327 Y N 1.722 121.857 120.300 -0.274 0.000 2.301 327 Y HA 0.023 4.572 4.550 -0.000 0.000 0.295 327 Y C 3.002 178.790 175.900 -0.186 0.000 1.126 327 Y CA 1.090 59.021 58.100 -0.282 0.000 1.154 327 Y CB -0.405 37.842 38.460 -0.355 0.000 1.075 327 Y HN 0.167 nan 8.280 nan 0.000 0.534 328 S N -1.415 114.206 115.700 -0.133 0.000 2.474 328 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 328 S C 1.708 176.148 174.600 -0.267 0.000 0.997 328 S CA 1.206 59.163 58.200 -0.406 0.000 0.949 328 S CB -0.496 62.155 63.200 -0.915 0.000 0.766 328 S HN 0.222 nan 8.310 nan 0.000 0.517 329 S N 1.574 117.206 115.700 -0.113 0.000 2.528 329 S HA 0.236 4.706 4.470 -0.000 0.000 0.219 329 S C 1.085 175.701 174.600 0.027 0.000 0.985 329 S CA 0.364 58.548 58.200 -0.027 0.000 0.914 329 S CB -0.190 63.004 63.200 -0.011 0.000 0.776 329 S HN 0.758 nan 8.310 nan 0.000 0.526 330 N N -0.338 118.395 118.700 0.054 0.000 2.529 330 N HA 0.154 4.894 4.740 -0.000 0.000 0.231 330 N C -0.403 175.179 175.510 0.120 0.000 1.072 330 N CA 0.002 53.123 53.050 0.118 0.000 0.854 330 N CB 0.540 39.146 38.487 0.198 0.000 1.465 330 N HN -0.014 nan 8.380 nan 0.000 0.452 331 V N 2.812 122.801 119.914 0.125 0.000 2.521 331 V HA 0.032 4.152 4.120 -0.000 0.000 0.286 331 V C 0.084 176.132 176.094 -0.077 0.000 1.034 331 V CA 0.203 62.546 62.300 0.072 0.000 1.045 331 V CB 0.771 32.675 31.823 0.135 0.000 0.974 331 V HN 0.199 nan 8.190 nan 0.000 0.480 332 E N 4.232 124.290 120.200 -0.237 0.000 2.259 332 E HA 0.438 4.788 4.350 -0.000 0.000 0.281 332 E C -0.751 175.396 176.600 -0.755 0.000 1.037 332 E CA -0.481 55.584 56.400 -0.558 0.000 0.854 332 E CB 1.483 30.657 29.700 -0.877 0.000 1.051 332 E HN 0.397 nan 8.360 nan 0.000 0.409 333 L N 2.319 123.210 121.223 -0.553 0.000 2.436 333 L HA 0.599 4.939 4.340 -0.000 0.000 0.268 333 L C -1.619 175.136 176.870 -0.192 0.000 0.974 333 L CA -0.494 54.153 54.840 -0.321 0.000 0.826 333 L CB 1.900 43.920 42.059 -0.065 0.000 1.291 333 L HN 0.514 nan 8.230 nan 0.000 0.406 334 A N 3.246 126.031 122.820 -0.059 0.000 2.311 334 A HA 0.833 5.152 4.320 -0.000 0.000 0.306 334 A C -0.815 176.558 177.584 -0.353 0.000 1.189 334 A CA -0.418 51.557 52.037 -0.103 0.000 0.791 334 A CB 0.916 19.988 19.000 0.120 0.000 1.172 334 A HN 0.661 nan 8.150 nan 0.000 0.481 335 S N 1.489 116.955 115.700 -0.390 0.000 2.472 335 S HA 0.787 5.256 4.470 -0.000 0.000 0.303 335 S C -0.898 173.400 174.600 -0.503 0.000 1.099 335 S CA -0.205 57.825 58.200 -0.283 0.000 1.077 335 S CB 0.560 63.778 63.200 0.030 0.000 1.031 335 S HN 0.473 nan 8.310 nan 0.000 0.487 336 F N 1.407 121.395 119.950 0.062 0.000 2.522 336 F HA 0.553 5.080 4.527 -0.000 0.000 0.324 336 F C 0.488 176.205 175.800 -0.138 0.000 1.077 336 F CA -0.648 57.327 58.000 -0.041 0.000 0.944 336 F CB 1.420 40.418 39.000 -0.003 0.000 1.175 336 F HN 0.602 nan 8.300 nan 0.000 0.468 337 H N -0.340 118.521 119.070 -0.348 0.000 3.012 337 H HA 0.593 5.148 4.556 -0.000 0.000 0.367 337 H C -1.459 173.660 175.328 -0.347 0.000 1.211 337 H CA -0.651 55.126 56.048 -0.453 0.000 1.139 337 H CB 2.225 31.513 29.762 -0.791 0.000 1.838 337 H HN 0.682 nan 8.280 nan 0.000 0.550 338 S N 0.445 116.008 115.700 -0.228 0.000 2.627 338 S HA 0.201 4.671 4.470 -0.000 0.000 0.283 338 S C 0.620 175.021 174.600 -0.333 0.000 1.127 338 S CA 0.040 58.104 58.200 -0.227 0.000 0.863 338 S CB 1.571 64.682 63.200 -0.149 0.000 1.121 338 S HN 0.772 nan 8.310 nan 0.000 0.479 339 T N -0.380 114.049 114.554 -0.208 0.000 3.086 339 T HA 0.227 4.576 4.350 -0.000 0.000 0.250 339 T C 1.195 175.823 174.700 -0.119 0.000 1.074 339 T CA 0.375 62.373 62.100 -0.170 0.000 0.988 339 T CB -0.025 68.791 68.868 -0.086 0.000 0.988 339 T HN 0.308 nan 8.240 nan 0.000 0.530 340 S N 0.578 116.206 115.700 -0.120 0.000 2.517 340 S HA 0.250 4.720 4.470 -0.000 0.000 0.214 340 S C 0.519 175.053 174.600 -0.111 0.000 0.991 340 S CA -0.052 58.096 58.200 -0.087 0.000 0.906 340 S CB 0.132 63.291 63.200 -0.069 0.000 0.789 340 S HN 0.305 nan 8.310 nan 0.000 0.513 341 K N 1.230 121.515 120.400 -0.191 0.000 2.208 341 K HA 0.657 4.977 4.320 -0.000 0.000 0.247 341 K C 0.529 177.018 176.600 -0.185 0.000 0.953 341 K CA -0.104 56.009 56.287 -0.290 0.000 0.837 341 K CB 1.189 33.260 32.500 -0.716 0.000 1.131 341 K HN 0.234 nan 8.250 nan 0.000 0.431 342 G N 0.982 109.756 108.800 -0.043 0.000 2.796 342 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.571 342 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.571 342 G C 0.312 175.229 174.900 0.028 0.000 1.370 342 G CA 0.260 45.386 45.100 0.043 0.000 0.856 342 G HN 0.676 nan 8.290 nan 0.000 0.538 343 Y N -1.664 118.689 120.300 0.089 0.000 2.509 343 Y HA 0.330 4.879 4.550 -0.000 0.000 0.293 343 Y C 2.585 178.521 175.900 0.060 0.000 1.133 343 Y CA 1.664 59.801 58.100 0.062 0.000 1.283 343 Y CB -0.102 38.387 38.460 0.048 0.000 1.001 343 Y HN 0.324 nan 8.280 nan 0.000 0.555 344 M N 1.440 120.764 119.600 -0.460 0.000 2.618 344 M HA 0.211 4.691 4.480 -0.000 0.000 0.240 344 M C 1.019 177.271 176.300 -0.079 0.000 1.123 344 M CA 0.448 55.629 55.300 -0.198 0.000 1.060 344 M CB -0.891 31.559 32.600 -0.249 0.000 1.535 344 M HN 0.394 nan 8.290 nan 0.000 0.507 345 G N 2.000 110.758 108.800 -0.070 0.000 2.272 345 G HA2 0.307 4.267 3.960 -0.000 0.000 0.247 345 G HA3 0.307 4.267 3.960 -0.000 0.000 0.247 345 G C -0.038 174.864 174.900 0.003 0.000 1.272 345 G CA 0.082 45.157 45.100 -0.042 0.000 0.921 345 G HN 0.516 nan 8.290 nan 0.000 0.495 346 E N 0.258 120.460 120.200 0.004 0.000 2.221 346 E HA 0.665 5.015 4.350 -0.000 0.000 0.268 346 E C -0.384 176.232 176.600 0.028 0.000 0.933 346 E CA -0.726 55.697 56.400 0.039 0.000 0.809 346 E CB 1.736 31.476 29.700 0.068 0.000 1.190 346 E HN 0.818 nan 8.360 nan 0.000 0.406 347 C N -0.676 118.641 119.300 0.028 0.000 2.822 347 C HA 0.973 5.433 4.460 -0.000 0.000 0.341 347 C C 2.023 176.976 174.990 -0.061 0.000 1.301 347 C CA 0.853 59.866 59.018 -0.009 0.000 1.706 347 C CB 1.326 29.056 27.740 -0.016 0.000 2.178 347 C HN 1.677 nan 8.230 nan 0.000 0.481 348 G N 0.284 109.000 108.800 -0.141 0.000 3.329 348 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 348 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 348 G C -0.330 174.318 174.900 -0.421 0.000 1.358 348 G CA 0.478 45.369 45.100 -0.349 0.000 0.856 348 G HN 0.677 nan 8.290 nan 0.000 0.551 349 Y N 1.930 122.222 120.300 -0.013 0.000 2.454 349 Y HA 0.695 5.245 4.550 -0.000 0.000 0.345 349 Y C 0.865 176.751 175.900 -0.023 0.000 0.970 349 Y CA -0.582 57.509 58.100 -0.016 0.000 1.204 349 Y CB 1.167 39.617 38.460 -0.016 0.000 1.122 349 Y HN 0.352 nan 8.280 nan 0.000 0.514 350 R N 2.467 123.026 120.500 0.099 0.000 2.215 350 R HA 0.658 4.997 4.340 -0.000 0.000 0.336 350 R C -0.126 176.197 176.300 0.039 0.000 0.996 350 R CA -0.245 55.878 56.100 0.039 0.000 0.847 350 R CB 0.323 30.630 30.300 0.011 0.000 1.127 350 R HN 0.909 nan 8.270 nan 0.000 0.465 351 G N 0.978 109.788 108.800 0.016 0.000 2.730 351 G HA2 0.778 4.738 3.960 -0.000 0.000 0.289 351 G HA3 0.778 4.738 3.960 -0.000 0.000 0.289 351 G C -1.104 173.788 174.900 -0.013 0.000 1.341 351 G CA -0.626 44.483 45.100 0.014 0.000 0.932 351 G HN 0.766 nan 8.290 nan 0.000 0.481 352 G N -1.731 107.081 108.800 0.020 0.000 2.413 352 G HA2 0.676 4.636 3.960 -0.000 0.000 0.292 352 G HA3 0.676 4.636 3.960 -0.000 0.000 0.292 352 G C -1.705 173.275 174.900 0.134 0.000 1.467 352 G CA -0.096 45.004 45.100 -0.000 0.000 0.795 352 G HN 1.719 nan 8.290 nan 0.000 0.518 353 Y N -1.596 118.765 120.300 0.101 0.000 2.625 353 Y HA 0.844 5.394 4.550 -0.000 0.000 0.338 353 Y C -0.552 175.462 175.900 0.191 0.000 1.123 353 Y CA -1.847 56.336 58.100 0.137 0.000 1.046 353 Y CB 1.580 40.098 38.460 0.097 0.000 1.299 353 Y HN 0.878 nan 8.280 nan 0.000 0.464 354 M N 0.947 120.809 119.600 0.438 0.000 2.464 354 M HA 0.598 5.078 4.480 -0.000 0.000 0.308 354 M C -1.422 175.102 176.300 0.374 0.000 1.127 354 M CA -0.768 54.672 55.300 0.234 0.000 0.913 354 M CB 2.790 35.399 32.600 0.014 0.000 1.689 354 M HN 0.839 nan 8.290 nan 0.000 0.445 355 E N 2.663 123.015 120.200 0.254 0.000 2.134 355 E HA 0.552 4.901 4.350 -0.000 0.000 0.278 355 E C -1.780 174.889 176.600 0.115 0.000 0.959 355 E CA -0.703 55.823 56.400 0.211 0.000 0.783 355 E CB 1.728 31.548 29.700 0.201 0.000 1.095 355 E HN 0.707 nan 8.360 nan 0.000 0.399 356 V N 6.358 126.384 119.914 0.186 0.000 2.448 356 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 356 V C -0.154 176.027 176.094 0.145 0.000 1.025 356 V CA -0.777 61.610 62.300 0.145 0.000 0.859 356 V CB 1.063 32.980 31.823 0.156 0.000 0.988 356 V HN 0.621 nan 8.190 nan 0.000 0.431 357 I N 1.591 122.211 120.570 0.084 0.000 2.608 357 I HA 0.727 4.896 4.170 -0.000 0.000 0.295 357 I C 0.169 176.313 176.117 0.045 0.000 1.049 357 I CA -0.284 61.076 61.300 0.101 0.000 1.063 357 I CB 2.014 40.111 38.000 0.162 0.000 1.248 357 I HN 0.458 nan 8.210 nan 0.000 0.424 358 N N 2.232 120.982 118.700 0.084 0.000 2.776 358 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 358 N C -0.385 175.186 175.510 0.101 0.000 1.112 358 N CA 0.549 53.647 53.050 0.081 0.000 0.733 358 N CB -1.226 37.286 38.487 0.042 0.000 1.097 358 N HN 0.731 nan 8.380 nan 0.000 0.558 359 L N 2.459 123.755 121.223 0.122 0.000 2.584 359 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 359 L C 1.033 178.049 176.870 0.244 0.000 1.195 359 L CA 0.488 55.431 54.840 0.172 0.000 0.920 359 L CB -0.046 42.120 42.059 0.178 0.000 1.173 359 L HN 0.177 nan 8.230 nan 0.000 0.489 360 H N 6.797 125.941 119.070 0.123 0.000 2.897 360 H HA -0.006 4.550 4.556 -0.000 0.000 0.347 360 H C -1.403 173.971 175.328 0.077 0.000 1.068 360 H CA -1.134 54.966 56.048 0.086 0.000 1.426 360 H CB 0.570 30.384 29.762 0.088 0.000 1.410 360 H HN 0.560 nan 8.280 nan 0.000 0.597 361 P HA -0.255 nan 4.420 nan 0.000 0.216 361 P C 1.446 178.802 177.300 0.093 0.000 1.150 361 P CA 1.390 64.549 63.100 0.099 0.000 0.843 361 P CB 0.196 31.927 31.700 0.052 0.000 0.787 362 E N -0.305 119.953 120.200 0.096 0.000 2.118 362 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 362 E C 1.823 178.469 176.600 0.078 0.000 0.992 362 E CA 1.319 57.765 56.400 0.077 0.000 0.804 362 E CB -1.176 28.567 29.700 0.072 0.000 0.741 362 E HN 0.193 nan 8.360 nan 0.000 0.458 363 I N 1.852 122.488 120.570 0.109 0.000 2.233 363 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 363 I C 2.632 178.788 176.117 0.064 0.000 1.093 363 I CA 1.007 62.353 61.300 0.077 0.000 1.380 363 I CB -1.162 36.900 38.000 0.102 0.000 1.067 363 I HN 0.143 nan 8.210 nan 0.000 0.413 364 K N 1.065 121.521 120.400 0.093 0.000 2.103 364 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 364 K C 2.141 178.783 176.600 0.070 0.000 1.048 364 K CA 1.691 58.030 56.287 0.087 0.000 0.930 364 K CB -0.390 32.178 32.500 0.113 0.000 0.716 364 K HN 0.360 nan 8.250 nan 0.000 0.444 365 G N 0.838 109.675 108.800 0.062 0.000 2.446 365 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 365 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 365 G C 1.310 176.233 174.900 0.039 0.000 1.168 365 G CA 0.860 45.989 45.100 0.049 0.000 0.771 365 G HN 0.451 nan 8.290 nan 0.000 0.551 366 Q N -0.648 119.170 119.800 0.030 0.000 2.135 366 Q HA -0.061 4.278 4.340 -0.000 0.000 0.204 366 Q C 2.485 178.492 176.000 0.013 0.000 0.981 366 Q CA 0.988 56.801 55.803 0.016 0.000 0.856 366 Q CB -0.262 28.479 28.738 0.004 0.000 0.902 366 Q HN 0.406 nan 8.270 nan 0.000 0.425 367 L N 0.143 121.372 121.223 0.010 0.000 2.027 367 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 367 L C 2.131 179.027 176.870 0.044 0.000 1.074 367 L CA 1.408 56.245 54.840 -0.004 0.000 0.745 367 L CB -0.609 41.417 42.059 -0.054 0.000 0.898 367 L HN -0.006 nan 8.230 nan 0.000 0.433 368 V N 0.093 120.049 119.914 0.069 0.000 2.282 368 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 368 V C 2.682 178.812 176.094 0.060 0.000 1.057 368 V CA 2.265 64.615 62.300 0.083 0.000 1.032 368 V CB -0.741 31.128 31.823 0.077 0.000 0.645 368 V HN 0.534 nan 8.190 nan 0.000 0.447 369 K N -0.122 120.304 120.400 0.044 0.000 2.002 369 K HA -0.182 4.137 4.320 -0.000 0.000 0.209 369 K C 2.293 178.912 176.600 0.032 0.000 1.048 369 K CA 1.862 58.170 56.287 0.034 0.000 0.930 369 K CB -0.298 32.217 32.500 0.026 0.000 0.714 369 K HN 0.437 nan 8.250 nan 0.000 0.438 370 L N 1.325 122.564 121.223 0.027 0.000 2.043 370 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 370 L C 2.064 178.955 176.870 0.036 0.000 1.075 370 L CA 1.341 56.195 54.840 0.023 0.000 0.752 370 L CB -0.127 41.938 42.059 0.010 0.000 0.891 370 L HN 0.265 nan 8.230 nan 0.000 0.432 371 L N -0.638 120.616 121.223 0.053 0.000 2.240 371 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 371 L C 2.827 179.732 176.870 0.059 0.000 1.106 371 L CA 0.988 55.871 54.840 0.071 0.000 0.793 371 L CB -0.598 41.531 42.059 0.116 0.000 0.927 371 L HN 0.447 nan 8.230 nan 0.000 0.446 372 S N 0.238 115.968 115.700 0.051 0.000 2.399 372 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 372 S C 1.721 176.341 174.600 0.032 0.000 1.022 372 S CA 1.271 59.495 58.200 0.040 0.000 0.983 372 S CB -0.661 62.560 63.200 0.036 0.000 0.803 372 S HN 0.355 nan 8.310 nan 0.000 0.480 373 V N -1.776 118.156 119.914 0.030 0.000 3.660 373 V HA 0.442 4.562 4.120 -0.000 0.000 0.276 373 V C 0.654 176.762 176.094 0.024 0.000 1.317 373 V CA -0.600 61.715 62.300 0.024 0.000 1.097 373 V CB -0.744 31.091 31.823 0.020 0.000 0.863 373 V HN 0.252 nan 8.190 nan 0.000 0.438 374 R N 0.452 120.970 120.500 0.030 0.000 2.536 374 R HA 0.641 4.981 4.340 -0.000 0.000 0.279 374 R C -0.589 175.730 176.300 0.032 0.000 1.001 374 R CA -0.800 55.318 56.100 0.030 0.000 1.027 374 R CB 1.816 32.137 30.300 0.035 0.000 1.096 374 R HN 0.292 nan 8.270 nan 0.000 0.502 375 L N 1.586 122.826 121.223 0.029 0.000 2.426 375 L HA 0.086 4.425 4.340 -0.000 0.000 0.271 375 L C 0.382 177.273 176.870 0.036 0.000 1.169 375 L CA -0.396 54.462 54.840 0.029 0.000 0.836 375 L CB 0.753 42.827 42.059 0.024 0.000 1.112 375 L HN 0.711 nan 8.230 nan 0.000 0.465 376 C N 3.737 123.059 119.300 0.037 0.000 2.522 376 C HA -0.034 4.426 4.460 -0.000 0.000 0.394 376 C C -1.630 173.384 174.990 0.041 0.000 1.359 376 C CA -0.831 58.212 59.018 0.042 0.000 1.667 376 C CB -0.892 26.868 27.740 0.033 0.000 2.595 376 C HN 0.517 nan 8.230 nan 0.000 0.604 377 P HA 0.173 nan 4.420 nan 0.000 0.268 377 P C -2.366 174.958 177.300 0.040 0.000 1.205 377 P CA -0.698 62.430 63.100 0.047 0.000 0.771 377 P CB -0.260 31.474 31.700 0.057 0.000 0.858 378 P HA -0.106 nan 4.420 nan 0.000 0.264 378 P C 1.151 178.474 177.300 0.038 0.000 1.179 378 P CA 0.241 63.367 63.100 0.044 0.000 0.763 378 P CB 0.211 31.947 31.700 0.060 0.000 0.806 379 V N 0.992 120.920 119.914 0.024 0.000 2.913 379 V HA -0.185 3.935 4.120 -0.000 0.000 0.260 379 V C 1.745 177.828 176.094 -0.019 0.000 1.098 379 V CA 1.969 64.270 62.300 0.001 0.000 1.121 379 V CB -1.656 30.160 31.823 -0.011 0.000 0.714 379 V HN 0.568 nan 8.190 nan 0.000 0.487 380 S N 1.194 116.893 115.700 -0.001 0.000 2.406 380 S HA 0.061 4.530 4.470 -0.000 0.000 0.228 380 S C 2.044 176.638 174.600 -0.010 0.000 1.020 380 S CA 1.058 59.218 58.200 -0.067 0.000 0.965 380 S CB -0.847 62.373 63.200 0.032 0.000 0.798 380 S HN 0.733 nan 8.310 nan 0.000 0.488 381 G N 1.510 110.360 108.800 0.083 0.000 2.404 381 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 381 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 381 G C 1.546 176.460 174.900 0.023 0.000 1.174 381 G CA 0.659 45.804 45.100 0.077 0.000 0.780 381 G HN 0.579 nan 8.290 nan 0.000 0.537 382 Q N 0.284 120.092 119.800 0.013 0.000 2.096 382 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 382 Q C 2.997 178.979 176.000 -0.030 0.000 0.982 382 Q CA 1.327 57.131 55.803 0.001 0.000 0.850 382 Q CB -0.286 28.453 28.738 0.001 0.000 0.901 382 Q HN 0.487 nan 8.270 nan 0.000 0.422 383 A N 1.276 124.060 122.820 -0.060 0.000 1.873 383 A HA -0.083 4.236 4.320 -0.000 0.000 0.215 383 A C 2.374 179.902 177.584 -0.094 0.000 1.186 383 A CA 1.494 53.476 52.037 -0.093 0.000 0.616 383 A CB -0.855 18.057 19.000 -0.147 0.000 0.823 383 A HN 0.390 nan 8.150 nan 0.000 0.442 384 A N -0.886 121.877 122.820 -0.095 0.000 1.892 384 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 384 A C 2.189 179.742 177.584 -0.051 0.000 1.188 384 A CA 2.579 54.582 52.037 -0.057 0.000 0.631 384 A CB -0.563 18.444 19.000 0.012 0.000 0.822 384 A HN 0.544 nan 8.150 nan 0.000 0.447 385 M N 0.047 119.620 119.600 -0.045 0.000 2.108 385 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 385 M C 1.516 177.773 176.300 -0.072 0.000 1.066 385 M CA 2.336 57.601 55.300 -0.058 0.000 1.107 385 M CB -0.859 31.741 32.600 -0.001 0.000 1.356 385 M HN 0.494 nan 8.290 nan 0.000 0.406 386 D N -0.601 119.765 120.400 -0.058 0.000 2.149 386 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 386 D C 1.845 178.116 176.300 -0.049 0.000 0.990 386 D CA 1.596 55.562 54.000 -0.058 0.000 0.839 386 D CB -0.104 40.666 40.800 -0.051 0.000 0.948 386 D HN 0.523 nan 8.370 nan 0.000 0.460 387 I N -0.026 120.517 120.570 -0.044 0.000 2.252 387 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 387 I C 2.474 178.597 176.117 0.010 0.000 1.102 387 I CA 0.903 62.198 61.300 -0.008 0.000 1.385 387 I CB -0.349 37.638 38.000 -0.021 0.000 1.064 387 I HN 0.093 nan 8.210 nan 0.000 0.414 388 V N -0.154 119.732 119.914 -0.047 0.000 2.667 388 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 388 V C 2.053 178.045 176.094 -0.169 0.000 1.065 388 V CA 1.513 63.769 62.300 -0.074 0.000 1.083 388 V CB -0.738 30.999 31.823 -0.143 0.000 0.692 388 V HN 0.369 nan 8.190 nan 0.000 0.468 389 V N -2.216 117.554 119.914 -0.241 0.000 3.633 389 V HA 0.415 4.535 4.120 -0.000 0.000 0.283 389 V C 0.817 176.879 176.094 -0.052 0.000 1.305 389 V CA 0.605 62.667 62.300 -0.396 0.000 1.153 389 V CB -1.135 30.438 31.823 -0.417 0.000 0.950 389 V HN 0.583 nan 8.190 nan 0.000 0.432 390 N N 2.235 120.932 118.700 -0.005 0.000 2.644 390 N HA 0.354 5.094 4.740 -0.000 0.000 0.313 390 N C -2.756 172.761 175.510 0.011 0.000 1.863 390 N CA -0.873 52.199 53.050 0.037 0.000 0.918 390 N CB 1.251 39.766 38.487 0.047 0.000 1.320 390 N HN 0.461 nan 8.380 nan 0.000 0.490 391 P HA 0.215 nan 4.420 nan 0.000 0.273 391 P C -2.711 174.238 177.300 -0.585 0.000 1.250 391 P CA -0.859 61.953 63.100 -0.479 0.000 0.793 391 P CB 0.026 31.437 31.700 -0.482 0.000 1.011 392 P HA 0.055 nan 4.420 nan 0.000 0.275 392 P C -0.183 177.079 177.300 -0.064 0.000 1.227 392 P CA 0.026 62.788 63.100 -0.564 0.000 0.781 392 P CB 0.654 31.919 31.700 -0.725 0.000 0.906 393 V N -0.316 119.576 119.914 -0.037 0.000 3.093 393 V HA 0.811 4.931 4.120 -0.000 0.000 0.320 393 V C 0.246 175.968 176.094 -0.621 0.000 1.093 393 V CA -1.499 60.713 62.300 -0.146 0.000 1.016 393 V CB 0.708 32.445 31.823 -0.143 0.000 1.096 393 V HN 0.665 nan 8.190 nan 0.000 0.452 394 A N 0.917 123.052 122.820 -1.142 0.000 2.566 394 A HA 0.470 4.790 4.320 -0.000 0.000 0.245 394 A C 1.539 178.821 177.584 -0.503 0.000 1.056 394 A CA 0.813 52.133 52.037 -1.195 0.000 0.757 394 A CB -1.108 17.459 19.000 -0.722 0.000 0.979 394 A HN 2.850 nan 8.150 nan 0.000 0.508 395 G N 1.742 110.344 108.800 -0.330 0.000 2.175 395 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 395 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 395 G C -0.005 174.858 174.900 -0.063 0.000 0.982 395 G CA 0.482 45.503 45.100 -0.131 0.000 0.641 395 G HN 0.874 nan 8.290 nan 0.000 0.527 396 E N -0.290 119.880 120.200 -0.050 0.000 2.248 396 E HA 0.435 4.785 4.350 -0.000 0.000 0.272 396 E C 1.108 177.753 176.600 0.075 0.000 1.008 396 E CA -0.155 56.251 56.400 0.010 0.000 0.856 396 E CB 1.293 30.986 29.700 -0.011 0.000 1.120 396 E HN 0.304 nan 8.360 nan 0.000 0.397 397 E N 1.046 121.293 120.200 0.078 0.000 2.086 397 E HA -0.239 4.111 4.350 -0.000 0.000 0.200 397 E C 0.931 177.604 176.600 0.121 0.000 1.012 397 E CA 2.078 58.536 56.400 0.098 0.000 0.812 397 E CB 0.131 29.894 29.700 0.105 0.000 0.743 397 E HN 0.375 nan 8.360 nan 0.000 0.453 398 S N -0.472 115.301 115.700 0.123 0.000 2.556 398 S HA 0.056 4.525 4.470 -0.000 0.000 0.216 398 S C 1.144 175.800 174.600 0.094 0.000 0.970 398 S CA -0.168 58.105 58.200 0.123 0.000 0.912 398 S CB -0.178 63.144 63.200 0.202 0.000 0.790 398 S HN 0.358 nan 8.310 nan 0.000 0.504 399 F N 3.431 123.356 119.950 -0.041 0.000 2.063 399 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 399 F C 2.330 178.187 175.800 0.095 0.000 1.109 399 F CA 1.774 59.773 58.000 -0.003 0.000 1.212 399 F CB -0.016 38.971 39.000 -0.021 0.000 0.973 399 F HN 0.102 nan 8.300 nan 0.000 0.480 400 E N 0.032 120.265 120.200 0.056 0.000 2.072 400 E HA -0.270 4.080 4.350 -0.000 0.000 0.191 400 E C 2.158 178.715 176.600 -0.072 0.000 0.985 400 E CA 1.386 57.755 56.400 -0.052 0.000 0.801 400 E CB -0.677 29.061 29.700 0.064 0.000 0.750 400 E HN 0.642 nan 8.360 nan 0.000 0.452 401 Q N -0.147 119.657 119.800 0.007 0.000 2.079 401 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 401 Q C 2.172 178.177 176.000 0.008 0.000 0.974 401 Q CA 0.930 56.741 55.803 0.015 0.000 0.840 401 Q CB -0.222 28.554 28.738 0.063 0.000 0.898 401 Q HN 0.191 nan 8.270 nan 0.000 0.430 402 F N 1.189 121.076 119.950 -0.104 0.000 2.043 402 F HA -0.289 4.238 4.527 0.000 0.000 0.297 402 F C 2.279 177.977 175.800 -0.170 0.000 1.121 402 F CA 2.184 60.116 58.000 -0.113 0.000 1.199 402 F CB -0.621 38.266 39.000 -0.189 0.000 0.968 402 F HN 0.031 nan 8.300 nan 0.000 0.478 403 S N 0.511 116.035 115.700 -0.294 0.000 2.374 403 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 403 S C 1.955 176.374 174.600 -0.303 0.000 1.037 403 S CA 1.719 59.684 58.200 -0.391 0.000 1.024 403 S CB -0.479 62.413 63.200 -0.514 0.000 0.861 403 S HN 0.428 nan 8.310 nan 0.000 0.456 404 R N 0.844 121.213 120.500 -0.219 0.000 2.092 404 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 404 R C 2.401 178.590 176.300 -0.186 0.000 1.119 404 R CA 1.216 57.218 56.100 -0.164 0.000 0.970 404 R CB -0.215 30.024 30.300 -0.101 0.000 0.864 404 R HN 0.497 nan 8.270 nan 0.000 0.440 405 E N 0.527 120.603 120.200 -0.206 0.000 2.077 405 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 405 E C 2.471 178.886 176.600 -0.309 0.000 0.989 405 E CA 1.779 58.058 56.400 -0.202 0.000 0.800 405 E CB -0.006 29.611 29.700 -0.139 0.000 0.746 405 E HN 0.363 nan 8.360 nan 0.000 0.452 406 K N 1.366 121.490 120.400 -0.459 0.000 2.002 406 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 406 K C 1.874 178.174 176.600 -0.499 0.000 1.048 406 K CA 1.575 57.492 56.287 -0.617 0.000 0.930 406 K CB -0.815 31.327 32.500 -0.597 0.000 0.714 406 K HN -0.019 nan 8.250 nan 0.000 0.438 407 E N 0.602 120.605 120.200 -0.328 0.000 2.118 407 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 407 E C 2.320 178.804 176.600 -0.192 0.000 0.992 407 E CA 1.590 57.859 56.400 -0.219 0.000 0.804 407 E CB -0.568 29.040 29.700 -0.154 0.000 0.741 407 E HN 0.595 nan 8.360 nan 0.000 0.458 408 S N 0.156 115.741 115.700 -0.192 0.000 2.355 408 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 408 S C 2.178 176.677 174.600 -0.167 0.000 1.031 408 S CA 1.192 59.301 58.200 -0.151 0.000 0.993 408 S CB -0.138 62.987 63.200 -0.125 0.000 0.859 408 S HN 0.068 nan 8.310 nan 0.000 0.453 409 V N 2.140 121.917 119.914 -0.228 0.000 2.295 409 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 409 V C 2.481 178.444 176.094 -0.217 0.000 1.049 409 V CA 1.939 64.105 62.300 -0.224 0.000 1.024 409 V CB -0.722 30.923 31.823 -0.296 0.000 0.648 409 V HN 0.478 nan 8.190 nan 0.000 0.447 410 L N 0.261 121.318 121.223 -0.278 0.000 2.083 410 L HA -0.079 4.260 4.340 -0.000 0.000 0.209 410 L C 2.598 179.416 176.870 -0.087 0.000 1.083 410 L CA 1.593 56.357 54.840 -0.127 0.000 0.752 410 L CB -1.016 40.981 42.059 -0.103 0.000 0.899 410 L HN 0.485 nan 8.230 nan 0.000 0.433 411 G N -0.161 108.575 108.800 -0.108 0.000 2.422 411 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 411 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 411 G C 1.346 176.180 174.900 -0.110 0.000 1.146 411 G CA 1.005 46.052 45.100 -0.088 0.000 0.769 411 G HN 0.379 nan 8.290 nan 0.000 0.547 412 N N 0.311 118.937 118.700 -0.123 0.000 2.142 412 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 412 N C 2.220 177.622 175.510 -0.181 0.000 1.023 412 N CA 0.984 53.959 53.050 -0.125 0.000 0.852 412 N CB -0.297 38.128 38.487 -0.104 0.000 0.998 412 N HN 0.342 nan 8.380 nan 0.000 0.424 413 L N -0.102 120.971 121.223 -0.250 0.000 2.017 413 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 413 L C 2.523 179.020 176.870 -0.622 0.000 1.073 413 L CA 1.294 55.848 54.840 -0.477 0.000 0.745 413 L CB -0.748 40.915 42.059 -0.660 0.000 0.894 413 L HN 0.227 nan 8.230 nan 0.000 0.432 414 A N 0.167 122.710 122.820 -0.463 0.000 1.917 414 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 414 A C 2.416 179.907 177.584 -0.155 0.000 1.182 414 A CA 2.289 54.188 52.037 -0.231 0.000 0.633 414 A CB -0.542 18.439 19.000 -0.032 0.000 0.819 414 A HN 0.393 nan 8.150 nan 0.000 0.448 415 K N -0.147 120.167 120.400 -0.143 0.000 2.002 415 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 415 K C 2.012 178.548 176.600 -0.107 0.000 1.048 415 K CA 1.675 57.902 56.287 -0.099 0.000 0.930 415 K CB -0.226 32.222 32.500 -0.086 0.000 0.714 415 K HN 0.447 nan 8.250 nan 0.000 0.438 416 K N 0.203 120.518 120.400 -0.141 0.000 2.103 416 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 416 K C 2.193 178.725 176.600 -0.114 0.000 1.048 416 K CA 1.207 57.418 56.287 -0.126 0.000 0.930 416 K CB -0.179 32.239 32.500 -0.137 0.000 0.716 416 K HN 0.239 nan 8.250 nan 0.000 0.444 417 A N 2.045 124.775 122.820 -0.150 0.000 1.865 417 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 417 A C 2.111 179.687 177.584 -0.014 0.000 1.191 417 A CA 1.664 53.663 52.037 -0.063 0.000 0.623 417 A CB -0.417 18.559 19.000 -0.040 0.000 0.826 417 A HN 0.187 nan 8.150 nan 0.000 0.444 418 K N -0.659 119.726 120.400 -0.025 0.000 2.057 418 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 418 K C 2.045 178.630 176.600 -0.026 0.000 1.049 418 K CA 1.432 57.714 56.287 -0.008 0.000 0.931 418 K CB -0.331 32.163 32.500 -0.009 0.000 0.714 418 K HN 0.453 nan 8.250 nan 0.000 0.440 419 L N 0.848 122.041 121.223 -0.050 0.000 2.013 419 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 419 L C 2.197 179.002 176.870 -0.108 0.000 1.073 419 L CA 1.881 56.679 54.840 -0.070 0.000 0.753 419 L CB -0.455 41.559 42.059 -0.075 0.000 0.890 419 L HN 0.243 nan 8.230 nan 0.000 0.432 420 T N -1.016 113.472 114.554 -0.110 0.000 2.708 420 T HA -0.258 4.092 4.350 -0.000 0.000 0.266 420 T C 1.723 176.327 174.700 -0.160 0.000 1.037 420 T CA 1.713 63.701 62.100 -0.188 0.000 1.146 420 T CB -0.199 68.638 68.868 -0.051 0.000 0.865 420 T HN 0.468 nan 8.240 nan 0.000 0.435 421 E N 0.672 120.878 120.200 0.010 0.000 2.072 421 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 421 E C 1.664 178.285 176.600 0.036 0.000 0.985 421 E CA 1.227 57.678 56.400 0.086 0.000 0.801 421 E CB -0.082 29.661 29.700 0.070 0.000 0.750 421 E HN 0.319 nan 8.360 nan 0.000 0.452 422 D N 1.064 121.460 120.400 -0.006 0.000 2.103 422 D HA -0.220 4.419 4.640 -0.000 0.000 0.190 422 D C 2.092 178.380 176.300 -0.021 0.000 0.997 422 D CA 1.251 55.245 54.000 -0.010 0.000 0.833 422 D CB -0.491 40.295 40.800 -0.023 0.000 0.961 422 D HN 0.228 nan 8.370 nan 0.000 0.447 423 L N -0.527 120.639 121.223 -0.095 0.000 2.012 423 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 423 L C 2.137 178.979 176.870 -0.047 0.000 1.073 423 L CA 1.410 56.177 54.840 -0.122 0.000 0.748 423 L CB -0.251 41.660 42.059 -0.245 0.000 0.891 423 L HN -0.073 nan 8.230 nan 0.000 0.431 424 F N 0.449 120.401 119.950 0.005 0.000 2.234 424 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 424 F C 2.320 178.111 175.800 -0.014 0.000 1.087 424 F CA 1.055 59.049 58.000 -0.011 0.000 1.340 424 F CB -0.847 38.121 39.000 -0.052 0.000 1.031 424 F HN 0.246 nan 8.300 nan 0.000 0.500 425 N N 0.198 118.991 118.700 0.156 0.000 2.463 425 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 425 N C 1.359 176.930 175.510 0.102 0.000 1.078 425 N CA 0.543 53.653 53.050 0.098 0.000 0.902 425 N CB -0.359 38.151 38.487 0.039 0.000 0.970 425 N HN 0.536 nan 8.380 nan 0.000 0.451 426 Q N -0.399 119.454 119.800 0.089 0.000 2.222 426 Q HA 0.245 4.585 4.340 -0.000 0.000 0.206 426 Q C -0.656 175.405 176.000 0.103 0.000 0.877 426 Q CA 0.036 55.886 55.803 0.079 0.000 0.958 426 Q CB 0.444 29.213 28.738 0.052 0.000 1.075 426 Q HN -0.164 nan 8.270 nan 0.000 0.483 427 V N 2.582 122.581 119.914 0.141 0.000 2.444 427 V HA 0.409 4.529 4.120 -0.000 0.000 0.294 427 V C -2.341 173.870 176.094 0.195 0.000 1.022 427 V CA -2.337 60.070 62.300 0.178 0.000 0.850 427 V CB 1.831 33.784 31.823 0.216 0.000 0.992 427 V HN 0.215 nan 8.190 nan 0.000 0.426 428 P HA 0.279 nan 4.420 nan 0.000 0.268 428 P C 0.964 178.459 177.300 0.326 0.000 1.205 428 P CA 1.016 64.230 63.100 0.191 0.000 0.771 428 P CB 0.781 32.566 31.700 0.142 0.000 0.858 429 G N 1.747 110.717 108.800 0.284 0.000 2.184 429 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.264 429 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.264 429 G C 0.038 175.239 174.900 0.502 0.000 0.975 429 G CA -0.342 45.043 45.100 0.475 0.000 0.642 429 G HN 0.488 nan 8.290 nan 0.000 0.536 430 I N 0.848 121.576 120.570 0.264 0.000 2.465 430 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 430 I C -0.475 175.770 176.117 0.213 0.000 1.014 430 I CA -0.689 60.658 61.300 0.078 0.000 1.093 430 I CB 1.819 39.747 38.000 -0.121 0.000 1.267 430 I HN 0.226 nan 8.210 nan 0.000 0.431 431 H N 5.690 124.825 119.070 0.109 0.000 2.679 431 H HA 0.352 4.907 4.556 -0.000 0.000 0.360 431 H C -1.627 173.696 175.328 -0.010 0.000 1.105 431 H CA -0.258 55.856 56.048 0.110 0.000 1.196 431 H CB 2.401 32.294 29.762 0.218 0.000 1.636 431 H HN 0.651 nan 8.280 nan 0.000 0.531 432 C N 6.174 125.093 119.300 -0.636 0.000 2.340 432 C HA 0.351 4.811 4.460 -0.000 0.000 0.323 432 C C -0.164 174.616 174.990 -0.349 0.000 1.260 432 C CA -0.786 58.041 59.018 -0.318 0.000 1.464 432 C CB -0.367 27.356 27.740 -0.028 0.000 2.156 432 C HN 0.833 nan 8.230 nan 0.000 0.476 433 N N 5.185 123.870 118.700 -0.024 0.000 2.381 433 N HA 0.251 4.991 4.740 -0.000 0.000 0.241 433 N C -2.404 173.171 175.510 0.109 0.000 1.279 433 N CA -0.907 52.191 53.050 0.079 0.000 0.896 433 N CB 0.378 38.904 38.487 0.064 0.000 1.118 433 N HN 0.510 nan 8.380 nan 0.000 0.438 434 P HA 0.075 nan 4.420 nan 0.000 0.268 434 P C -0.554 176.842 177.300 0.161 0.000 1.205 434 P CA -0.095 63.076 63.100 0.119 0.000 0.771 434 P CB 0.423 32.186 31.700 0.104 0.000 0.858 435 L N 3.306 124.624 121.223 0.159 0.000 2.282 435 L HA 0.223 4.563 4.340 -0.000 0.000 0.287 435 L C 1.603 178.604 176.870 0.218 0.000 1.075 435 L CA 0.716 55.666 54.840 0.185 0.000 0.839 435 L CB 0.182 42.352 42.059 0.186 0.000 1.219 435 L HN 0.345 nan 8.230 nan 0.000 0.434 436 Q N 1.660 121.541 119.800 0.135 0.000 2.396 436 Q HA 0.386 4.725 4.340 -0.000 0.000 0.220 436 Q C 0.793 176.677 176.000 -0.193 0.000 0.900 436 Q CA 0.391 56.230 55.803 0.059 0.000 0.925 436 Q CB 1.047 29.819 28.738 0.057 0.000 1.065 436 Q HN 0.817 nan 8.270 nan 0.000 0.535 437 G N -0.843 107.800 108.800 -0.263 0.000 2.600 437 G HA2 0.570 4.530 3.960 -0.000 0.000 0.293 437 G HA3 0.570 4.530 3.960 -0.000 0.000 0.293 437 G C -1.217 173.479 174.900 -0.339 0.000 1.408 437 G CA -0.245 44.493 45.100 -0.605 0.000 0.782 437 G HN 0.264 nan 8.290 nan 0.000 0.482 438 A N -1.125 121.464 122.820 -0.384 0.000 6.226 438 A HA 0.040 4.360 4.320 -0.000 0.000 0.254 438 A C 0.918 178.294 177.584 -0.346 0.000 2.160 438 A CA 1.615 53.241 52.037 -0.685 0.000 0.705 438 A CB -1.051 17.347 19.000 -1.003 0.000 1.036 438 A HN 1.478 nan 8.150 nan 0.000 0.366 439 M N -1.605 117.654 119.600 -0.569 0.000 2.306 439 M HA 0.299 4.779 4.480 -0.000 0.000 0.292 439 M C -0.682 175.316 176.300 -0.503 0.000 1.018 439 M CA 0.616 55.644 55.300 -0.454 0.000 1.007 439 M CB -0.189 32.067 32.600 -0.574 0.000 1.510 439 M HN 0.518 nan 8.290 nan 0.000 0.537 440 Y N 0.052 120.312 120.300 -0.066 0.000 2.446 440 Y HA 0.730 5.280 4.550 -0.000 0.000 0.345 440 Y C 0.233 176.127 175.900 -0.010 0.000 0.984 440 Y CA -1.533 56.548 58.100 -0.031 0.000 1.058 440 Y CB 1.248 39.649 38.460 -0.098 0.000 1.220 440 Y HN 0.046 nan 8.280 nan 0.000 0.455 441 A N 2.103 125.047 122.820 0.205 0.000 2.320 441 A HA 0.736 5.055 4.320 -0.000 0.000 0.334 441 A C -1.616 176.044 177.584 0.125 0.000 1.147 441 A CA -0.462 51.672 52.037 0.162 0.000 0.820 441 A CB 0.573 19.684 19.000 0.184 0.000 1.218 441 A HN 0.657 nan 8.150 nan 0.000 0.482 442 F N 2.533 122.401 119.950 -0.137 0.000 2.523 442 F HA 0.360 4.887 4.527 -0.000 0.000 0.322 442 F C -2.301 173.428 175.800 -0.119 0.000 1.361 442 F CA -2.685 55.175 58.000 -0.234 0.000 1.151 442 F CB 1.183 39.954 39.000 -0.381 0.000 1.391 442 F HN 0.274 nan 8.300 nan 0.000 0.566 443 P HA 0.014 nan 4.420 nan 0.000 0.268 443 P C -0.437 176.549 177.300 -0.524 0.000 1.204 443 P CA -0.058 62.672 63.100 -0.618 0.000 0.768 443 P CB 0.720 31.627 31.700 -1.321 0.000 0.842 444 R N 3.571 123.891 120.500 -0.300 0.000 2.298 444 R HA 0.316 4.656 4.340 -0.000 0.000 0.310 444 R C -0.191 175.755 176.300 -0.589 0.000 1.068 444 R CA -0.470 55.284 56.100 -0.576 0.000 0.957 444 R CB 0.165 30.161 30.300 -0.507 0.000 1.003 444 R HN 0.348 nan 8.270 nan 0.000 0.454 445 I N 5.605 125.795 120.570 -0.633 0.000 2.359 445 I HA 0.212 4.382 4.170 -0.000 0.000 0.294 445 I C -0.411 175.486 176.117 -0.367 0.000 0.987 445 I CA -0.687 60.382 61.300 -0.386 0.000 1.225 445 I CB 1.003 38.734 38.000 -0.448 0.000 1.366 445 I HN 0.580 nan 8.210 nan 0.000 0.466 446 F N 6.322 126.308 119.950 0.059 0.000 2.334 446 F HA 0.416 4.942 4.527 -0.000 0.000 0.365 446 F C 0.595 176.507 175.800 0.186 0.000 1.124 446 F CA -0.250 57.820 58.000 0.117 0.000 1.166 446 F CB 0.406 39.463 39.000 0.095 0.000 1.355 446 F HN 0.224 nan 8.300 nan 0.000 0.532 447 I N 5.636 126.382 120.570 0.293 0.000 2.315 447 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 447 I C -1.971 174.293 176.117 0.245 0.000 1.006 447 I CA -2.044 59.405 61.300 0.248 0.000 1.265 447 I CB 0.903 38.915 38.000 0.020 0.000 1.387 447 I HN 0.297 nan 8.210 nan 0.000 0.475 448 P HA -0.005 nan 4.420 nan 0.000 0.267 448 P C 0.525 177.903 177.300 0.130 0.000 1.200 448 P CA -0.126 63.075 63.100 0.169 0.000 0.772 448 P CB 0.743 32.526 31.700 0.138 0.000 0.855 449 A N 2.192 125.078 122.820 0.111 0.000 2.139 449 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 449 A C 2.103 179.719 177.584 0.053 0.000 1.159 449 A CA 2.332 54.420 52.037 0.084 0.000 0.662 449 A CB -1.283 17.760 19.000 0.072 0.000 0.796 449 A HN 0.573 nan 8.150 nan 0.000 0.463 450 K N -0.990 119.443 120.400 0.055 0.000 2.099 450 K HA 0.479 4.799 4.320 -0.000 0.000 0.203 450 K C 2.359 178.978 176.600 0.032 0.000 1.047 450 K CA 1.311 57.622 56.287 0.040 0.000 0.963 450 K CB -1.275 31.253 32.500 0.048 0.000 0.759 450 K HN 0.844 nan 8.250 nan 0.000 0.451 451 A N 0.881 123.742 122.820 0.069 0.000 2.019 451 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 451 A C 2.497 180.064 177.584 -0.029 0.000 1.164 451 A CA 1.662 53.732 52.037 0.055 0.000 0.644 451 A CB -0.558 18.578 19.000 0.227 0.000 0.805 451 A HN 0.260 nan 8.150 nan 0.000 0.449 452 V N -0.330 119.570 119.914 -0.024 0.000 2.358 452 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 452 V C 2.413 178.440 176.094 -0.112 0.000 1.047 452 V CA 2.297 64.543 62.300 -0.089 0.000 1.035 452 V CB -0.703 31.104 31.823 -0.027 0.000 0.658 452 V HN 0.649 nan 8.190 nan 0.000 0.452 453 E N 0.019 120.173 120.200 -0.076 0.000 2.051 453 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 453 E C 2.341 178.853 176.600 -0.148 0.000 0.991 453 E CA 1.331 57.684 56.400 -0.079 0.000 0.799 453 E CB -0.375 29.305 29.700 -0.033 0.000 0.748 453 E HN 0.576 nan 8.360 nan 0.000 0.449 454 A N 1.224 123.920 122.820 -0.207 0.000 1.917 454 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 454 A C 2.355 179.553 177.584 -0.645 0.000 1.182 454 A CA 2.084 53.902 52.037 -0.365 0.000 0.633 454 A CB -0.848 17.866 19.000 -0.476 0.000 0.819 454 A HN 0.348 nan 8.150 nan 0.000 0.448 455 A N -1.248 121.108 122.820 -0.774 0.000 1.873 455 A HA -0.198 4.121 4.320 -0.000 0.000 0.215 455 A C 2.128 179.539 177.584 -0.288 0.000 1.186 455 A CA 1.788 53.380 52.037 -0.742 0.000 0.616 455 A CB -0.631 18.181 19.000 -0.314 0.000 0.823 455 A HN 0.606 nan 8.150 nan 0.000 0.442 456 Q N -0.662 119.026 119.800 -0.186 0.000 2.112 456 Q HA -0.184 4.155 4.340 -0.000 0.000 0.206 456 Q C 2.337 178.289 176.000 -0.080 0.000 0.987 456 Q CA 1.899 57.647 55.803 -0.091 0.000 0.858 456 Q CB -0.417 28.282 28.738 -0.066 0.000 0.905 456 Q HN 0.700 nan 8.270 nan 0.000 0.420 457 A N -0.131 122.622 122.820 -0.112 0.000 1.933 457 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 457 A C 1.226 178.715 177.584 -0.158 0.000 1.175 457 A CA 1.654 53.614 52.037 -0.128 0.000 0.628 457 A CB -0.662 18.248 19.000 -0.150 0.000 0.814 457 A HN 0.430 nan 8.150 nan 0.000 0.444 458 H N -0.286 118.688 119.070 -0.161 0.000 2.543 458 H HA 0.112 4.668 4.556 -0.000 0.000 0.269 458 H C 0.097 175.407 175.328 -0.030 0.000 1.005 458 H CA 0.825 56.829 56.048 -0.073 0.000 1.146 458 H CB 0.170 29.902 29.762 -0.050 0.000 1.353 458 H HN 0.406 nan 8.280 nan 0.000 0.595 459 Q N -1.210 118.615 119.800 0.042 0.000 2.494 459 Q HA -0.215 4.125 4.340 -0.000 0.000 0.272 459 Q C -0.512 175.519 176.000 0.052 0.000 1.145 459 Q CA 0.916 56.739 55.803 0.033 0.000 0.943 459 Q CB -2.184 26.575 28.738 0.034 0.000 1.338 459 Q HN 0.590 nan 8.270 nan 0.000 0.492 460 M N -0.583 119.048 119.600 0.052 0.000 2.465 460 M HA 0.662 5.142 4.480 -0.000 0.000 0.316 460 M C 0.301 176.627 176.300 0.043 0.000 1.121 460 M CA -0.510 54.831 55.300 0.069 0.000 0.934 460 M CB 2.019 34.695 32.600 0.127 0.000 1.692 460 M HN 0.165 nan 8.290 nan 0.000 0.444 461 A N 3.136 125.992 122.820 0.061 0.000 2.561 461 A HA 0.188 4.508 4.320 -0.000 0.000 0.234 461 A C -1.927 175.679 177.584 0.036 0.000 1.055 461 A CA -0.774 51.301 52.037 0.063 0.000 0.756 461 A CB -0.630 18.433 19.000 0.104 0.000 0.986 461 A HN 0.636 nan 8.150 nan 0.000 0.505 462 P HA -0.219 nan 4.420 nan 0.000 0.216 462 P C 0.676 177.934 177.300 -0.072 0.000 1.157 462 P CA 1.938 64.917 63.100 -0.202 0.000 0.880 462 P CB -0.003 31.234 31.700 -0.770 0.000 0.791 463 D N -1.705 118.664 120.400 -0.052 0.000 2.234 463 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 463 D C 1.812 178.186 176.300 0.122 0.000 0.962 463 D CA 0.781 54.808 54.000 0.046 0.000 0.855 463 D CB -1.204 39.650 40.800 0.090 0.000 0.951 463 D HN 0.062 nan 8.370 nan 0.000 0.500 464 M N 0.039 119.711 119.600 0.119 0.000 2.065 464 M HA -0.045 4.434 4.480 -0.000 0.000 0.259 464 M C 1.808 178.180 176.300 0.120 0.000 1.069 464 M CA 1.220 56.584 55.300 0.106 0.000 1.110 464 M CB -0.766 31.893 32.600 0.099 0.000 1.328 464 M HN 0.051 nan 8.290 nan 0.000 0.405 465 F N -0.330 119.617 119.950 -0.004 0.000 2.095 465 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 465 F C 2.238 178.052 175.800 0.024 0.000 1.104 465 F CA 2.256 60.238 58.000 -0.030 0.000 1.232 465 F CB -1.135 37.825 39.000 -0.068 0.000 0.987 465 F HN 0.364 nan 8.300 nan 0.000 0.475 466 Y N 0.047 120.298 120.300 -0.081 0.000 2.165 466 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 466 Y C 2.522 178.231 175.900 -0.319 0.000 1.155 466 Y CA 2.057 59.962 58.100 -0.323 0.000 1.164 466 Y CB -0.888 37.380 38.460 -0.320 0.000 0.978 466 Y HN 0.189 nan 8.280 nan 0.000 0.513 467 C N -0.096 119.194 119.300 -0.017 0.000 2.457 467 C HA -0.166 4.294 4.460 -0.000 0.000 0.278 467 C C 2.730 177.549 174.990 -0.285 0.000 1.309 467 C CA 0.826 59.736 59.018 -0.180 0.000 1.735 467 C CB -1.075 26.636 27.740 -0.047 0.000 1.992 467 C HN 0.612 nan 8.230 nan 0.000 0.493 468 M N 0.945 120.416 119.600 -0.216 0.000 2.080 468 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 468 M C 2.256 178.373 176.300 -0.305 0.000 1.068 468 M CA 1.724 56.891 55.300 -0.223 0.000 1.109 468 M CB -0.993 31.505 32.600 -0.170 0.000 1.342 468 M HN 0.348 nan 8.290 nan 0.000 0.405 469 K N 0.209 120.373 120.400 -0.393 0.000 2.057 469 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 469 K C 2.012 178.303 176.600 -0.515 0.000 1.050 469 K CA 0.940 57.054 56.287 -0.288 0.000 0.935 469 K CB -1.092 31.363 32.500 -0.075 0.000 0.715 469 K HN 0.261 nan 8.250 nan 0.000 0.439 470 L N 1.566 122.101 121.223 -1.146 0.000 2.042 470 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 470 L C 2.173 178.571 176.870 -0.786 0.000 1.076 470 L CA 1.369 55.239 54.840 -1.617 0.000 0.749 470 L CB -0.665 40.473 42.059 -1.534 0.000 0.893 470 L HN 0.095 nan 8.230 nan 0.000 0.432 471 L N -0.288 120.610 121.223 -0.542 0.000 2.017 471 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 471 L C 2.354 179.012 176.870 -0.353 0.000 1.073 471 L CA 1.858 56.452 54.840 -0.409 0.000 0.745 471 L CB -0.839 41.054 42.059 -0.278 0.000 0.894 471 L HN 0.402 nan 8.230 nan 0.000 0.432 472 E N -0.586 119.485 120.200 -0.214 0.000 2.153 472 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 472 E C 1.975 178.631 176.600 0.093 0.000 0.988 472 E CA 1.615 57.998 56.400 -0.029 0.000 0.811 472 E CB 0.006 29.696 29.700 -0.017 0.000 0.746 472 E HN 0.652 nan 8.360 nan 0.000 0.466 473 E N -0.988 119.205 120.200 -0.011 0.000 2.216 473 E HA -0.039 4.310 4.350 -0.000 0.000 0.192 473 E C 1.817 178.503 176.600 0.142 0.000 0.973 473 E CA 1.373 57.850 56.400 0.128 0.000 0.851 473 E CB 0.481 30.272 29.700 0.152 0.000 0.804 473 E HN 0.242 nan 8.360 nan 0.000 0.477 474 T N -4.276 110.154 114.554 -0.207 0.000 2.959 474 T HA 0.308 4.657 4.350 -0.000 0.000 0.254 474 T C 1.615 175.838 174.700 -0.795 0.000 1.003 474 T CA 0.349 62.298 62.100 -0.252 0.000 0.950 474 T CB 0.951 69.682 68.868 -0.229 0.000 1.090 474 T HN 0.217 nan 8.240 nan 0.000 0.503 475 G N 1.925 109.914 108.800 -1.351 0.000 2.179 475 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.260 475 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.260 475 G C -0.013 174.534 174.900 -0.588 0.000 0.977 475 G CA 0.056 44.333 45.100 -1.371 0.000 0.641 475 G HN 0.566 nan 8.290 nan 0.000 0.533 476 I N 0.970 121.268 120.570 -0.454 0.000 2.396 476 I HA 0.374 4.543 4.170 -0.000 0.000 0.289 476 I C 0.759 176.707 176.117 -0.281 0.000 1.056 476 I CA -1.265 59.859 61.300 -0.293 0.000 1.365 476 I CB 0.668 38.529 38.000 -0.231 0.000 1.407 476 I HN 0.188 nan 8.210 nan 0.000 0.509 477 C N 8.919 128.110 119.300 -0.182 0.000 2.258 477 C HA 0.679 5.139 4.460 -0.000 0.000 0.321 477 C C 0.305 175.258 174.990 -0.062 0.000 1.168 477 C CA -0.295 58.642 59.018 -0.135 0.000 1.531 477 C CB -0.689 26.993 27.740 -0.096 0.000 2.095 477 C HN 0.643 nan 8.230 nan 0.000 0.449 478 V N 4.728 124.600 119.914 -0.069 0.000 3.046 478 V HA 0.825 4.945 4.120 -0.000 0.000 0.316 478 V C -0.476 175.672 176.094 0.090 0.000 1.104 478 V CA -0.591 61.736 62.300 0.044 0.000 1.006 478 V CB 1.633 33.464 31.823 0.014 0.000 1.058 478 V HN 0.427 nan 8.190 nan 0.000 0.440 479 V N 3.198 123.244 119.914 0.220 0.000 2.407 479 V HA 0.440 4.560 4.120 -0.000 0.000 0.278 479 V C -2.054 174.257 176.094 0.361 0.000 1.037 479 V CA -1.522 60.934 62.300 0.260 0.000 0.900 479 V CB 1.017 33.048 31.823 0.347 0.000 0.983 479 V HN 0.921 nan 8.190 nan 0.000 0.459 480 P HA 0.141 nan 4.420 nan 0.000 0.274 480 P C 1.050 178.579 177.300 0.382 0.000 1.231 480 P CA -0.022 63.241 63.100 0.271 0.000 0.790 480 P CB 1.119 32.920 31.700 0.168 0.000 0.951 481 G N 1.635 110.634 108.800 0.332 0.000 2.450 481 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 481 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 481 G C 1.457 176.642 174.900 0.475 0.000 1.130 481 G CA 1.014 46.395 45.100 0.468 0.000 0.760 481 G HN 0.611 nan 8.290 nan 0.000 0.557 482 S N 0.360 116.238 115.700 0.296 0.000 2.507 482 S HA 0.071 4.541 4.470 -0.000 0.000 0.235 482 S C 2.294 176.951 174.600 0.095 0.000 0.988 482 S CA 1.066 59.384 58.200 0.198 0.000 0.944 482 S CB -0.320 62.973 63.200 0.155 0.000 0.762 482 S HN 0.403 nan 8.310 nan 0.000 0.526 483 G N 0.204 109.025 108.800 0.035 0.000 2.534 483 G HA2 0.086 4.046 3.960 -0.000 0.000 0.217 483 G HA3 0.086 4.046 3.960 -0.000 0.000 0.217 483 G C 0.790 175.378 174.900 -0.519 0.000 1.128 483 G CA 0.329 45.255 45.100 -0.289 0.000 0.784 483 G HN 0.630 nan 8.290 nan 0.000 0.542 484 F N 0.115 120.084 119.950 0.031 0.000 2.724 484 F HA 0.429 4.956 4.527 -0.000 0.000 0.306 484 F C 1.451 177.208 175.800 -0.072 0.000 1.100 484 F CA 0.098 58.058 58.000 -0.066 0.000 1.255 484 F CB 0.544 39.452 39.000 -0.154 0.000 1.072 484 F HN 0.285 nan 8.300 nan 0.000 0.589 485 G N 1.751 110.656 108.800 0.176 0.000 2.705 485 G HA2 0.150 4.110 3.960 -0.000 0.000 0.686 485 G HA3 0.150 4.110 3.960 -0.000 0.000 0.686 485 G C -1.069 173.945 174.900 0.190 0.000 1.285 485 G CA -0.385 44.794 45.100 0.131 0.000 0.800 485 G HN 0.494 nan 8.290 nan 0.000 0.611 486 Q N -0.205 119.735 119.800 0.233 0.000 2.776 486 Q HA 0.537 4.877 4.340 -0.000 0.000 0.289 486 Q C -0.507 175.686 176.000 0.321 0.000 0.912 486 Q CA -1.275 54.709 55.803 0.302 0.000 0.789 486 Q CB 0.921 29.889 28.738 0.383 0.000 1.498 486 Q HN 0.662 nan 8.270 nan 0.000 0.408 487 R N 1.532 122.211 120.500 0.298 0.000 2.538 487 R HA 0.051 4.391 4.340 -0.000 0.000 0.282 487 R C -0.239 176.065 176.300 0.006 0.000 1.009 487 R CA 0.428 56.572 56.100 0.073 0.000 1.063 487 R CB 0.178 30.479 30.300 0.002 0.000 0.945 487 R HN 0.601 nan 8.270 nan 0.000 0.414 488 E N 0.577 120.758 120.200 -0.031 0.000 2.708 488 E HA -0.118 4.232 4.350 -0.000 0.000 0.260 488 E C 0.977 177.508 176.600 -0.115 0.000 0.937 488 E CA 1.314 57.689 56.400 -0.042 0.000 0.953 488 E CB 0.231 29.910 29.700 -0.035 0.000 0.915 488 E HN 0.843 nan 8.360 nan 0.000 0.487 489 G N 2.813 111.506 108.800 -0.178 0.000 2.179 489 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 489 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 489 G C 0.377 174.899 174.900 -0.630 0.000 0.977 489 G CA 0.590 45.519 45.100 -0.285 0.000 0.641 489 G HN 0.703 nan 8.290 nan 0.000 0.533 490 T N -1.759 112.401 114.554 -0.656 0.000 2.918 490 T HA 0.763 5.113 4.350 -0.000 0.000 0.286 490 T C -0.799 173.350 174.700 -0.919 0.000 1.026 490 T CA -0.881 60.772 62.100 -0.744 0.000 1.031 490 T CB 2.429 71.146 68.868 -0.252 0.000 1.046 490 T HN 0.598 nan 8.240 nan 0.000 0.479 491 Y N 0.057 120.109 120.300 -0.413 0.000 2.457 491 Y HA 0.679 5.229 4.550 -0.000 0.000 0.343 491 Y C -0.026 175.411 175.900 -0.772 0.000 0.994 491 Y CA -1.023 56.861 58.100 -0.360 0.000 1.031 491 Y CB 1.925 40.224 38.460 -0.270 0.000 1.246 491 Y HN 0.915 nan 8.280 nan 0.000 0.449 492 H N 1.459 120.410 119.070 -0.199 0.000 2.960 492 H HA 0.747 5.303 4.556 -0.000 0.000 0.338 492 H C -1.420 173.676 175.328 -0.387 0.000 1.261 492 H CA -1.251 54.468 56.048 -0.547 0.000 1.136 492 H CB 2.242 31.303 29.762 -1.169 0.000 1.875 492 H HN 0.484 nan 8.280 nan 0.000 0.550 493 F N -1.975 117.716 119.950 -0.431 0.000 2.626 493 F HA 0.616 5.143 4.527 -0.000 0.000 0.311 493 F C -0.916 174.739 175.800 -0.241 0.000 1.088 493 F CA -1.285 56.572 58.000 -0.238 0.000 0.949 493 F CB 1.657 40.611 39.000 -0.077 0.000 1.322 493 F HN 0.315 nan 8.300 nan 0.000 0.461 494 R N 2.930 123.562 120.500 0.220 0.000 2.254 494 R HA 0.583 4.923 4.340 -0.000 0.000 0.318 494 R C -1.237 175.283 176.300 0.367 0.000 1.031 494 R CA -0.694 55.533 56.100 0.212 0.000 0.905 494 R CB 1.251 31.626 30.300 0.126 0.000 1.050 494 R HN 0.916 nan 8.270 nan 0.000 0.456 495 M N 2.689 122.462 119.600 0.288 0.000 2.436 495 M HA 0.350 4.829 4.480 -0.000 0.000 0.331 495 M C -1.160 175.343 176.300 0.338 0.000 1.135 495 M CA 0.010 55.538 55.300 0.380 0.000 0.987 495 M CB 2.235 35.078 32.600 0.406 0.000 1.687 495 M HN 0.504 nan 8.290 nan 0.000 0.445 496 T N 5.305 120.025 114.554 0.277 0.000 2.902 496 T HA 0.500 4.850 4.350 -0.000 0.000 0.283 496 T C 0.923 175.666 174.700 0.072 0.000 1.009 496 T CA -0.517 61.672 62.100 0.148 0.000 1.051 496 T CB 0.613 69.550 68.868 0.114 0.000 0.999 496 T HN 0.723 nan 8.240 nan 0.000 0.474 497 I N 0.518 121.082 120.570 -0.010 0.000 3.861 497 I HA 0.267 4.437 4.170 -0.000 0.000 0.329 497 I C 1.586 177.674 176.117 -0.049 0.000 1.321 497 I CA -0.046 61.235 61.300 -0.031 0.000 1.126 497 I CB -0.250 37.710 38.000 -0.067 0.000 1.018 497 I HN 0.373 nan 8.210 nan 0.000 0.407 498 L N 2.143 123.341 121.223 -0.041 0.000 2.012 498 L HA 0.152 4.492 4.340 -0.000 0.000 0.210 498 L C -1.283 175.579 176.870 -0.013 0.000 1.073 498 L CA 1.672 56.496 54.840 -0.026 0.000 0.748 498 L CB -1.465 40.589 42.059 -0.008 0.000 0.891 498 L HN 0.271 nan 8.230 nan 0.000 0.431 499 P HA 0.080 nan 4.420 nan 0.000 0.268 499 P C -2.463 174.827 177.300 -0.018 0.000 1.208 499 P CA -0.867 62.231 63.100 -0.003 0.000 0.777 499 P CB -0.359 31.343 31.700 0.004 0.000 0.875 500 P HA -0.047 nan 4.420 nan 0.000 0.271 500 P C 0.920 178.203 177.300 -0.028 0.000 1.233 500 P CA -0.037 63.049 63.100 -0.024 0.000 0.789 500 P CB 0.321 32.011 31.700 -0.017 0.000 0.951 501 V N 0.574 120.467 119.914 -0.036 0.000 2.343 501 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 501 V C 2.154 178.228 176.094 -0.033 0.000 1.051 501 V CA 1.855 64.130 62.300 -0.041 0.000 1.036 501 V CB -1.051 30.745 31.823 -0.045 0.000 0.654 501 V HN 0.559 nan 8.190 nan 0.000 0.451 502 E N 0.335 120.520 120.200 -0.025 0.000 2.072 502 E HA -0.218 4.131 4.350 -0.000 0.000 0.191 502 E C 2.196 178.787 176.600 -0.015 0.000 0.985 502 E CA 1.392 57.780 56.400 -0.019 0.000 0.801 502 E CB -0.276 29.416 29.700 -0.014 0.000 0.750 502 E HN 0.640 nan 8.360 nan 0.000 0.452 503 K N 0.732 121.124 120.400 -0.012 0.000 2.057 503 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 503 K C 2.237 178.830 176.600 -0.010 0.000 1.049 503 K CA 0.891 57.174 56.287 -0.007 0.000 0.931 503 K CB -0.182 32.316 32.500 -0.003 0.000 0.714 503 K HN 0.004 nan 8.250 nan 0.000 0.440 504 L N 1.836 123.049 121.223 -0.018 0.000 2.046 504 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 504 L C 1.883 178.731 176.870 -0.035 0.000 1.077 504 L CA 1.838 56.664 54.840 -0.023 0.000 0.747 504 L CB -0.367 41.672 42.059 -0.034 0.000 0.896 504 L HN 0.115 nan 8.230 nan 0.000 0.432 505 K N -1.257 119.121 120.400 -0.037 0.000 2.063 505 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 505 K C 1.841 178.425 176.600 -0.026 0.000 1.048 505 K CA 2.064 58.327 56.287 -0.040 0.000 0.928 505 K CB -0.411 32.069 32.500 -0.033 0.000 0.713 505 K HN 0.447 nan 8.250 nan 0.000 0.442 506 T N 0.790 115.336 114.554 -0.013 0.000 2.777 506 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 506 T C 2.032 176.733 174.700 0.003 0.000 1.040 506 T CA 1.236 63.336 62.100 -0.001 0.000 1.141 506 T CB -0.290 68.580 68.868 0.005 0.000 0.868 506 T HN -0.060 nan 8.240 nan 0.000 0.444 507 V N 1.780 121.693 119.914 -0.001 0.000 2.287 507 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 507 V C 2.515 178.618 176.094 0.014 0.000 1.053 507 V CA 1.602 63.905 62.300 0.005 0.000 1.027 507 V CB -0.772 31.059 31.823 0.014 0.000 0.646 507 V HN 0.439 nan 8.190 nan 0.000 0.447 508 L N -0.784 120.428 121.223 -0.017 0.000 2.141 508 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 508 L C 2.747 179.612 176.870 -0.008 0.000 1.094 508 L CA 1.136 55.942 54.840 -0.056 0.000 0.763 508 L CB -0.649 41.300 42.059 -0.183 0.000 0.908 508 L HN 0.311 nan 8.230 nan 0.000 0.437 509 Q N 0.653 120.454 119.800 0.003 0.000 2.020 509 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 509 Q C 2.244 178.284 176.000 0.067 0.000 0.982 509 Q CA 1.646 57.468 55.803 0.032 0.000 0.838 509 Q CB -0.171 28.581 28.738 0.024 0.000 0.899 509 Q HN 0.472 nan 8.270 nan 0.000 0.423 510 K N -0.254 120.181 120.400 0.059 0.000 2.063 510 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 510 K C 2.164 178.839 176.600 0.126 0.000 1.048 510 K CA 1.367 57.699 56.287 0.075 0.000 0.928 510 K CB -0.143 32.376 32.500 0.032 0.000 0.713 510 K HN -0.007 nan 8.250 nan 0.000 0.442 511 V N 1.774 121.765 119.914 0.129 0.000 2.427 511 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 511 V C 2.343 178.636 176.094 0.333 0.000 1.051 511 V CA 1.652 64.086 62.300 0.224 0.000 1.048 511 V CB -0.387 31.602 31.823 0.276 0.000 0.666 511 V HN 0.344 nan 8.190 nan 0.000 0.456 512 K N 0.098 120.647 120.400 0.249 0.000 2.026 512 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 512 K C 1.853 178.596 176.600 0.237 0.000 1.048 512 K CA 2.051 58.490 56.287 0.253 0.000 0.929 512 K CB -0.268 32.325 32.500 0.156 0.000 0.713 512 K HN 0.438 nan 8.250 nan 0.000 0.439 513 D N 0.338 120.845 120.400 0.179 0.000 2.097 513 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 513 D C 1.713 178.097 176.300 0.141 0.000 0.989 513 D CA 1.053 55.136 54.000 0.139 0.000 0.827 513 D CB -0.436 40.432 40.800 0.113 0.000 0.966 513 D HN 0.273 nan 8.370 nan 0.000 0.456 514 F N 1.159 121.153 119.950 0.073 0.000 2.126 514 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 514 F C 2.383 178.236 175.800 0.087 0.000 1.096 514 F CA 1.728 59.749 58.000 0.034 0.000 1.255 514 F CB -0.401 38.563 39.000 -0.061 0.000 0.997 514 F HN 0.017 nan 8.300 nan 0.000 0.479 515 H N 0.065 119.121 119.070 -0.023 0.000 2.326 515 H HA -0.108 4.448 4.556 -0.000 0.000 0.301 515 H C 2.121 177.455 175.328 0.012 0.000 1.081 515 H CA 2.586 58.629 56.048 -0.009 0.000 1.334 515 H CB -0.491 29.451 29.762 0.300 0.000 1.385 515 H HN 0.363 nan 8.280 nan 0.000 0.504 516 I N 0.270 120.829 120.570 -0.017 0.000 2.163 516 I HA -0.312 3.857 4.170 -0.000 0.000 0.243 516 I C 2.141 178.193 176.117 -0.108 0.000 1.085 516 I CA 1.786 63.060 61.300 -0.044 0.000 1.347 516 I CB -0.386 37.641 38.000 0.044 0.000 1.044 516 I HN 0.342 nan 8.210 nan 0.000 0.408 517 N N 0.264 118.888 118.700 -0.126 0.000 2.104 517 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 517 N C 1.750 177.120 175.510 -0.233 0.000 1.024 517 N CA 1.216 54.170 53.050 -0.159 0.000 0.853 517 N CB -0.325 38.086 38.487 -0.128 0.000 1.008 517 N HN 0.257 nan 8.380 nan 0.000 0.424 518 F N 1.049 120.679 119.950 -0.533 0.000 2.095 518 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 518 F C 1.769 177.455 175.800 -0.190 0.000 1.104 518 F CA 1.331 59.055 58.000 -0.461 0.000 1.232 518 F CB -0.224 38.316 39.000 -0.767 0.000 0.987 518 F HN 0.023 nan 8.300 nan 0.000 0.475 519 L N -0.102 121.067 121.223 -0.089 0.000 2.027 519 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 519 L C 2.380 179.171 176.870 -0.132 0.000 1.074 519 L CA 1.651 56.450 54.840 -0.068 0.000 0.745 519 L CB -0.842 41.190 42.059 -0.046 0.000 0.898 519 L HN 0.165 nan 8.230 nan 0.000 0.433 520 E N 0.214 120.328 120.200 -0.143 0.000 2.086 520 E HA -0.329 4.021 4.350 -0.000 0.000 0.200 520 E C 2.147 178.615 176.600 -0.220 0.000 1.012 520 E CA 1.791 58.104 56.400 -0.144 0.000 0.812 520 E CB -0.104 29.523 29.700 -0.122 0.000 0.743 520 E HN 0.337 nan 8.360 nan 0.000 0.453 521 K N -0.409 119.775 120.400 -0.360 0.000 2.031 521 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 521 K C 0.226 176.443 176.600 -0.638 0.000 1.049 521 K CA 0.916 56.866 56.287 -0.562 0.000 0.939 521 K CB 0.146 32.163 32.500 -0.806 0.000 0.717 521 K HN -0.023 nan 8.250 nan 0.000 0.438 522 Y N 0.000 120.100 120.300 -0.333 0.000 2.660 522 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 522 Y CA 0.000 57.953 58.100 -0.245 0.000 1.940 522 Y CB 0.000 38.258 38.460 -0.336 0.000 1.050 522 Y HN 0.000 nan 8.280 nan 0.000 0.758