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 3obe_1_A DATA FIRST_RESID 33 DATA SEQUENCE IPATDAVSSA TAGKKXGLQT YSLGQELLQD XPNGLNRLAK AGYTDLEIFG DATA SEQUENCE YREDTGKFGD YXXXXTTFIA SKDYKKXVDD AGLRISSSHL TPSLREYTKE DATA SEQUENCE NXPKFDEFWK KATDIHAELG VSCXVQPSLP RIENEDDAKV VSEIFNRAGE DATA SEQUENCE ITKKAGILWG YHNHSNEFKR VLKAGEKPEX XXXXXXXPKG TYIEELFLKN DATA SEQUENCE TDPDKVXFEL DVYWAVXGQQ DPVEWXENYP NRFKLLHIKD RWIIGDSGXX DATA SEQUENCE NFPNIFKKAY EIGILGYYVE LEGDKKGRTQ FEGVEKSAAY LQAAPFVK 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 33 I HA 0.000 nan 4.170 nan 0.000 0.288 33 I C 0.000 176.102 176.117 -0.026 0.000 1.063 33 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 33 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 34 P HA 0.536 nan 4.420 nan 0.000 0.263 34 P C 0.579 177.853 177.300 -0.043 0.000 1.175 34 P CA 0.717 63.797 63.100 -0.033 0.000 0.761 34 P CB 0.899 32.580 31.700 -0.031 0.000 0.794 35 A N 2.164 124.954 122.820 -0.049 0.000 2.425 35 A HA 0.310 4.629 4.320 -0.001 0.000 0.249 35 A C 1.460 179.005 177.584 -0.066 0.000 1.084 35 A CA 0.289 52.288 52.037 -0.064 0.000 0.781 35 A CB 0.002 18.962 19.000 -0.067 0.000 1.019 35 A HN 0.708 nan 8.150 nan 0.000 0.490 36 T N -1.363 113.144 114.554 -0.080 0.000 3.054 36 T HA -0.054 4.295 4.350 -0.001 0.000 0.259 36 T C 0.774 175.424 174.700 -0.083 0.000 1.092 36 T CA 1.100 63.154 62.100 -0.077 0.000 1.121 36 T CB -0.144 68.673 68.868 -0.086 0.000 0.912 36 T HN 0.722 nan 8.240 nan 0.000 0.489 37 D N 1.520 121.861 120.400 -0.098 0.000 2.339 37 D HA 0.353 4.993 4.640 -0.001 0.000 0.217 37 D C 0.426 176.675 176.300 -0.085 0.000 1.050 37 D CA -0.168 53.770 54.000 -0.104 0.000 0.856 37 D CB 0.118 40.836 40.800 -0.137 0.000 0.922 37 D HN 0.585 nan 8.370 nan 0.000 0.518 38 A N 0.337 123.114 122.820 -0.072 0.000 2.520 38 A HA 0.464 4.784 4.320 -0.001 0.000 0.298 38 A C 0.660 178.215 177.584 -0.049 0.000 1.051 38 A CA -0.415 51.587 52.037 -0.059 0.000 0.690 38 A CB 1.610 20.574 19.000 -0.060 0.000 1.281 38 A HN 0.079 nan 8.150 nan 0.000 0.402 39 V N 0.069 119.959 119.914 -0.041 0.000 2.871 39 V HA 0.083 4.202 4.120 -0.001 0.000 0.256 39 V C 1.187 177.262 176.094 -0.032 0.000 1.082 39 V CA 1.429 63.708 62.300 -0.034 0.000 1.105 39 V CB -0.834 30.971 31.823 -0.029 0.000 0.713 39 V HN 1.094 nan 8.190 nan 0.000 0.473 40 S N 0.989 116.669 115.700 -0.033 0.000 2.552 40 S HA 0.057 4.527 4.470 -0.001 0.000 0.289 40 S C 1.288 175.871 174.600 -0.029 0.000 1.304 40 S CA 0.500 58.682 58.200 -0.029 0.000 1.063 40 S CB 0.839 64.021 63.200 -0.030 0.000 0.848 40 S HN 0.614 nan 8.310 nan 0.000 0.499 41 S N 3.900 119.585 115.700 -0.024 0.000 2.555 41 S HA 0.048 4.518 4.470 -0.001 0.000 0.230 41 S C 1.594 176.180 174.600 -0.023 0.000 0.978 41 S CA 0.658 58.844 58.200 -0.023 0.000 0.934 41 S CB -0.171 63.018 63.200 -0.019 0.000 0.766 41 S HN 0.850 nan 8.310 nan 0.000 0.533 42 A N 0.892 123.698 122.820 -0.025 0.000 2.348 42 A HA 0.254 4.573 4.320 -0.001 0.000 0.224 42 A C 0.796 178.362 177.584 -0.029 0.000 1.227 42 A CA -0.072 51.950 52.037 -0.025 0.000 0.885 42 A CB 0.031 19.017 19.000 -0.022 0.000 0.933 42 A HN 0.301 nan 8.150 nan 0.000 0.506 43 T N 2.209 116.743 114.554 -0.034 0.000 2.729 43 T HA 0.505 4.854 4.350 -0.001 0.000 0.296 43 T C 0.452 175.126 174.700 -0.043 0.000 0.928 43 T CA 0.189 62.264 62.100 -0.041 0.000 1.045 43 T CB 0.988 69.828 68.868 -0.048 0.000 0.902 43 T HN 0.470 nan 8.240 nan 0.000 0.500 44 A N 3.462 126.257 122.820 -0.043 0.000 2.498 44 A HA 0.559 4.878 4.320 -0.001 0.000 0.239 44 A C 1.122 178.673 177.584 -0.055 0.000 1.068 44 A CA -0.330 51.681 52.037 -0.044 0.000 0.766 44 A CB -0.085 18.891 19.000 -0.040 0.000 1.003 44 A HN 0.958 nan 8.150 nan 0.000 0.497 45 G N 1.428 110.195 108.800 -0.055 0.000 2.491 45 G HA2 0.338 4.297 3.960 -0.001 0.000 0.238 45 G HA3 0.338 4.297 3.960 -0.001 0.000 0.238 45 G C 0.046 174.902 174.900 -0.074 0.000 1.277 45 G CA -0.479 44.579 45.100 -0.070 0.000 0.851 45 G HN 0.811 nan 8.290 nan 0.000 0.573 46 K N 1.584 121.930 120.400 -0.091 0.000 2.436 46 K HA 0.101 4.420 4.320 -0.001 0.000 0.275 46 K C 0.525 177.075 176.600 -0.083 0.000 0.999 46 K CA -0.127 56.111 56.287 -0.083 0.000 0.980 46 K CB 0.617 33.058 32.500 -0.098 0.000 0.919 46 K HN 0.320 nan 8.250 nan 0.000 0.484 50 L N 0.060 121.353 121.223 0.116 0.000 2.436 50 L HA 0.780 5.120 4.340 -0.001 0.000 0.268 50 L C -0.381 176.441 176.870 -0.079 0.000 0.974 50 L CA -0.840 53.919 54.840 -0.134 0.000 0.826 50 L CB 2.302 43.974 42.059 -0.646 0.000 1.291 50 L HN 0.659 nan 8.230 nan 0.000 0.406 51 Q N 1.692 121.402 119.800 -0.151 0.000 2.307 51 Q HA 0.232 4.571 4.340 -0.001 0.000 0.259 51 Q C 0.780 176.728 176.000 -0.088 0.000 0.998 51 Q CA 0.796 56.496 55.803 -0.172 0.000 0.923 51 Q CB 1.154 29.756 28.738 -0.226 0.000 1.196 51 Q HN 0.791 nan 8.270 nan 0.000 0.416 52 T N 1.534 116.095 114.554 0.011 0.000 3.072 52 T HA -0.145 4.204 4.350 -0.001 0.000 0.266 52 T C 1.260 176.049 174.700 0.148 0.000 1.127 52 T CA 0.847 62.985 62.100 0.064 0.000 1.107 52 T CB -0.462 68.496 68.868 0.151 0.000 0.910 52 T HN 0.635 nan 8.240 nan 0.000 0.513 53 Y N 2.677 122.927 120.300 -0.084 0.000 2.384 53 Y HA -0.124 4.425 4.550 -0.001 0.000 0.289 53 Y C 2.445 178.213 175.900 -0.220 0.000 1.152 53 Y CA 0.860 58.671 58.100 -0.481 0.000 1.258 53 Y CB -0.593 37.464 38.460 -0.671 0.000 0.979 53 Y HN 0.268 nan 8.280 nan 0.000 0.549 54 S N 0.015 115.634 115.700 -0.135 0.000 2.419 54 S HA -0.189 4.280 4.470 -0.001 0.000 0.235 54 S C 1.806 176.262 174.600 -0.241 0.000 1.019 54 S CA 1.639 59.732 58.200 -0.179 0.000 0.982 54 S CB -0.336 62.752 63.200 -0.187 0.000 0.789 54 S HN 0.500 nan 8.310 nan 0.000 0.490 55 L N 0.190 121.255 121.223 -0.263 0.000 2.554 55 L HA 0.223 4.563 4.340 -0.001 0.000 0.225 55 L C 1.980 178.737 176.870 -0.188 0.000 1.104 55 L CA 0.197 54.862 54.840 -0.291 0.000 0.866 55 L CB -0.953 40.857 42.059 -0.415 0.000 1.047 55 L HN 0.436 nan 8.230 nan 0.000 0.468 56 G N 0.674 109.343 108.800 -0.217 0.000 2.686 56 G HA2 -0.432 3.527 3.960 -0.001 0.000 0.359 56 G HA3 -0.432 3.527 3.960 -0.001 0.000 0.359 56 G C 0.966 175.850 174.900 -0.028 0.000 1.222 56 G CA 0.867 45.874 45.100 -0.156 0.000 0.956 56 G HN 0.312 nan 8.290 nan 0.000 0.565 57 Q N 0.770 120.559 119.800 -0.019 0.000 2.369 57 Q HA 0.018 4.357 4.340 -0.001 0.000 0.206 57 Q C 2.617 178.641 176.000 0.040 0.000 0.963 57 Q CA 1.483 57.294 55.803 0.015 0.000 0.894 57 Q CB -0.059 28.687 28.738 0.014 0.000 0.965 57 Q HN 0.860 nan 8.270 nan 0.000 0.475 58 E N 0.180 120.409 120.200 0.049 0.000 2.150 58 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 58 E C 1.763 178.503 176.600 0.234 0.000 0.985 58 E CA 0.567 57.057 56.400 0.149 0.000 0.814 58 E CB 0.069 29.894 29.700 0.209 0.000 0.752 58 E HN 0.105 nan 8.360 nan 0.000 0.466 59 L N 0.529 121.831 121.223 0.131 0.000 2.102 59 L HA -0.022 4.318 4.340 -0.001 0.000 0.202 59 L C 1.974 178.897 176.870 0.088 0.000 1.076 59 L CA 1.285 56.217 54.840 0.154 0.000 0.761 59 L CB -0.260 41.826 42.059 0.046 0.000 0.921 59 L HN 0.064 nan 8.230 nan 0.000 0.444 60 L N 0.012 121.261 121.223 0.043 0.000 2.127 60 L HA -0.240 4.100 4.340 -0.001 0.000 0.211 60 L C 2.628 179.493 176.870 -0.009 0.000 1.089 60 L CA 1.726 56.563 54.840 -0.006 0.000 0.757 60 L CB -0.777 41.268 42.059 -0.023 0.000 0.899 60 L HN 0.547 nan 8.230 nan 0.000 0.434 61 Q N -0.885 118.926 119.800 0.017 0.000 2.369 61 Q HA -0.059 4.280 4.340 -0.001 0.000 0.206 61 Q C 0.279 176.285 176.000 0.011 0.000 0.963 61 Q CA 0.893 56.702 55.803 0.010 0.000 0.894 61 Q CB 0.205 28.956 28.738 0.022 0.000 0.965 61 Q HN 0.389 nan 8.270 nan 0.000 0.475 65 N N 0.365 119.064 118.700 -0.001 0.000 2.216 65 N HA -0.042 4.698 4.740 -0.001 0.000 0.183 65 N C 1.749 177.243 175.510 -0.027 0.000 1.017 65 N CA 1.828 54.863 53.050 -0.024 0.000 0.861 65 N CB -0.431 38.028 38.487 -0.047 0.000 0.986 65 N HN 0.328 nan 8.380 nan 0.000 0.428 66 G N 1.734 110.548 108.800 0.023 0.000 2.418 66 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.217 66 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.217 66 G C 1.733 176.755 174.900 0.204 0.000 1.158 66 G CA 0.293 45.479 45.100 0.144 0.000 0.771 66 G HN 0.188 nan 8.290 nan 0.000 0.545 67 L N 0.608 121.908 121.223 0.128 0.000 2.083 67 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 67 L C 2.692 179.613 176.870 0.086 0.000 1.083 67 L CA 0.924 55.826 54.840 0.103 0.000 0.752 67 L CB -0.427 41.675 42.059 0.072 0.000 0.899 67 L HN 0.122 nan 8.230 nan 0.000 0.433 68 N N 0.024 118.755 118.700 0.052 0.000 2.188 68 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 68 N C 1.881 177.415 175.510 0.041 0.000 1.018 68 N CA 1.020 54.091 53.050 0.034 0.000 0.858 68 N CB -0.284 38.208 38.487 0.007 0.000 0.989 68 N HN 0.248 nan 8.380 nan 0.000 0.426 69 R N 0.716 121.233 120.500 0.029 0.000 2.083 69 R HA 0.006 4.346 4.340 -0.001 0.000 0.237 69 R C 2.147 178.545 176.300 0.163 0.000 1.137 69 R CA 0.941 57.060 56.100 0.032 0.000 0.951 69 R CB -0.235 29.984 30.300 -0.135 0.000 0.851 69 R HN 0.177 nan 8.270 nan 0.000 0.434 70 L N -0.272 121.097 121.223 0.244 0.000 2.046 70 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 70 L C 2.667 179.690 176.870 0.256 0.000 1.077 70 L CA 1.357 56.376 54.840 0.298 0.000 0.747 70 L CB -0.631 41.538 42.059 0.184 0.000 0.896 70 L HN 0.326 nan 8.230 nan 0.000 0.432 71 A N 0.595 123.504 122.820 0.149 0.000 1.902 71 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 71 A C 2.653 180.273 177.584 0.059 0.000 1.181 71 A CA 2.523 54.616 52.037 0.092 0.000 0.623 71 A CB -0.770 18.264 19.000 0.056 0.000 0.818 71 A HN 0.362 nan 8.150 nan 0.000 0.443 72 K N -0.577 119.855 120.400 0.054 0.000 2.147 72 K HA 0.196 4.515 4.320 -0.001 0.000 0.205 72 K C 2.197 178.806 176.600 0.016 0.000 1.049 72 K CA 1.879 58.181 56.287 0.024 0.000 0.936 72 K CB -1.281 31.228 32.500 0.016 0.000 0.722 72 K HN 0.979 nan 8.250 nan 0.000 0.446 73 A N -1.040 121.812 122.820 0.052 0.000 2.167 73 A HA 0.423 4.742 4.320 -0.001 0.000 0.214 73 A C 2.112 179.620 177.584 -0.126 0.000 1.151 73 A CA 1.436 53.476 52.037 0.005 0.000 0.735 73 A CB -0.364 18.701 19.000 0.108 0.000 0.802 73 A HN 1.588 nan 8.150 nan 0.000 0.467 74 G N -2.951 105.789 108.800 -0.101 0.000 2.184 74 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.206 74 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.206 74 G C -0.029 174.744 174.900 -0.212 0.000 0.995 74 G CA -0.087 44.910 45.100 -0.172 0.000 0.651 74 G HN 0.339 nan 8.290 nan 0.000 0.511 75 Y N 1.636 121.918 120.300 -0.029 0.000 2.511 75 Y HA 0.352 4.901 4.550 -0.001 0.000 0.332 75 Y C 2.094 177.967 175.900 -0.046 0.000 1.177 75 Y CA 1.288 59.361 58.100 -0.045 0.000 1.422 75 Y CB 1.117 39.561 38.460 -0.028 0.000 1.271 75 Y HN 0.225 nan 8.280 nan 0.000 0.550 76 T N -2.932 111.670 114.554 0.080 0.000 2.978 76 T HA 0.271 4.621 4.350 -0.001 0.000 0.248 76 T C -0.198 174.519 174.700 0.027 0.000 1.018 76 T CA 0.030 62.144 62.100 0.023 0.000 1.026 76 T CB 0.208 69.057 68.868 -0.033 0.000 1.032 76 T HN 0.462 nan 8.240 nan 0.000 0.485 77 D N 0.216 120.641 120.400 0.042 0.000 2.738 77 D HA 0.662 5.301 4.640 -0.001 0.000 0.237 77 D C -1.309 175.064 176.300 0.122 0.000 1.123 77 D CA -0.522 53.515 54.000 0.062 0.000 0.856 77 D CB 2.298 43.107 40.800 0.016 0.000 1.552 77 D HN 0.167 nan 8.370 nan 0.000 0.480 78 L N 1.194 122.475 121.223 0.096 0.000 2.346 78 L HA 0.528 4.867 4.340 -0.001 0.000 0.274 78 L C -0.289 176.533 176.870 -0.081 0.000 1.007 78 L CA -0.829 54.020 54.840 0.015 0.000 0.818 78 L CB 2.016 44.025 42.059 -0.083 0.000 1.284 78 L HN 0.359 nan 8.230 nan 0.000 0.424 79 E N 3.748 123.783 120.200 -0.275 0.000 2.129 79 E HA 0.465 4.814 4.350 -0.001 0.000 0.268 79 E C -0.785 175.666 176.600 -0.250 0.000 0.900 79 E CA -0.579 55.511 56.400 -0.517 0.000 0.755 79 E CB 1.514 30.549 29.700 -1.109 0.000 1.117 79 E HN 0.565 nan 8.360 nan 0.000 0.410 80 I N 1.003 121.471 120.570 -0.171 0.000 3.674 80 I HA 0.727 4.896 4.170 -0.001 0.000 0.287 80 I C -0.536 175.716 176.117 0.224 0.000 1.270 80 I CA -0.855 60.430 61.300 -0.025 0.000 0.949 80 I CB 0.842 38.662 38.000 -0.300 0.000 1.474 80 I HN 0.494 nan 8.210 nan 0.000 0.636 81 F N -2.179 117.867 119.950 0.160 0.000 2.779 81 F HA 0.772 5.298 4.527 -0.001 0.000 0.316 81 F C 0.211 176.244 175.800 0.388 0.000 1.164 81 F CA -0.427 57.736 58.000 0.271 0.000 0.924 81 F CB 0.995 40.111 39.000 0.194 0.000 1.348 81 F HN 0.889 nan 8.300 nan 0.000 0.467 82 G N -0.133 108.932 108.800 0.442 0.000 2.179 82 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 82 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 82 G C -0.377 174.715 174.900 0.320 0.000 0.990 82 G CA -0.178 45.069 45.100 0.245 0.000 0.646 82 G HN 1.367 nan 8.290 nan 0.000 0.517 83 Y N 2.861 123.312 120.300 0.252 0.000 2.810 83 Y HA 0.437 4.987 4.550 -0.001 0.000 0.332 83 Y C 0.583 176.465 175.900 -0.030 0.000 1.243 83 Y CA 0.023 58.029 58.100 -0.156 0.000 1.537 83 Y CB 0.502 38.989 38.460 0.044 0.000 1.265 83 Y HN 0.183 nan 8.280 nan 0.000 0.572 84 R N 6.435 126.416 120.500 -0.866 0.000 2.393 84 R HA 0.084 4.423 4.340 -0.001 0.000 0.315 84 R C 0.936 176.660 176.300 -0.960 0.000 0.952 84 R CA -0.213 55.519 56.100 -0.613 0.000 0.842 84 R CB 1.338 31.386 30.300 -0.421 0.000 1.163 84 R HN 0.961 nan 8.270 nan 0.000 0.450 85 E N 1.870 121.740 120.200 -0.550 0.000 2.274 85 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 85 E C 0.235 176.678 176.600 -0.261 0.000 0.996 85 E CA 1.232 57.415 56.400 -0.361 0.000 0.840 85 E CB 0.226 29.997 29.700 0.118 0.000 0.772 85 E HN 0.529 nan 8.360 nan 0.000 0.491 86 D N 1.877 122.128 120.400 -0.250 0.000 2.137 86 D HA -0.156 4.483 4.640 -0.001 0.000 0.202 86 D C 2.063 178.228 176.300 -0.224 0.000 0.970 86 D CA 2.029 55.913 54.000 -0.193 0.000 0.837 86 D CB -0.657 40.043 40.800 -0.167 0.000 0.981 86 D HN 0.327 nan 8.370 nan 0.000 0.475 87 T N -4.511 109.854 114.554 -0.314 0.000 3.037 87 T HA 0.382 4.731 4.350 -0.001 0.000 0.251 87 T C 1.810 176.343 174.700 -0.279 0.000 1.079 87 T CA 0.649 62.574 62.100 -0.291 0.000 1.067 87 T CB 0.093 68.737 68.868 -0.373 0.000 0.948 87 T HN 0.396 nan 8.240 nan 0.000 0.496 88 G N 1.643 110.200 108.800 -0.405 0.000 2.155 88 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.257 88 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.257 88 G C 0.014 174.703 174.900 -0.352 0.000 0.983 88 G CA 0.582 45.475 45.100 -0.344 0.000 0.676 88 G HN 0.673 nan 8.290 nan 0.000 0.528 89 K N -1.225 118.929 120.400 -0.410 0.000 2.288 89 K HA 0.769 5.088 4.320 -0.001 0.000 0.234 89 K C -0.682 175.698 176.600 -0.366 0.000 1.037 89 K CA -0.817 55.336 56.287 -0.224 0.000 0.914 89 K CB 0.886 33.369 32.500 -0.028 0.000 1.197 89 K HN 0.025 nan 8.250 nan 0.000 0.471 90 F N -0.215 119.833 119.950 0.164 0.000 2.495 90 F HA 0.549 5.075 4.527 -0.001 0.000 0.327 90 F C 0.546 176.408 175.800 0.103 0.000 1.103 90 F CA -0.496 57.594 58.000 0.149 0.000 0.949 90 F CB 2.243 41.340 39.000 0.163 0.000 1.142 90 F HN 0.571 nan 8.300 nan 0.000 0.457 91 G N 1.177 110.076 108.800 0.166 0.000 2.684 91 G HA2 0.487 4.446 3.960 -0.001 0.000 0.290 91 G HA3 0.487 4.446 3.960 -0.001 0.000 0.290 91 G C -1.730 172.992 174.900 -0.295 0.000 1.425 91 G CA -0.901 44.030 45.100 -0.282 0.000 0.822 91 G HN 0.572 nan 8.290 nan 0.000 0.482 92 D N -1.475 118.724 120.400 -0.336 0.000 2.398 92 D HA 0.459 5.098 4.640 -0.001 0.000 0.264 92 D C -0.413 175.764 176.300 -0.204 0.000 1.263 92 D CA 0.019 53.885 54.000 -0.223 0.000 1.037 92 D CB 0.280 41.046 40.800 -0.056 0.000 1.101 92 D HN 0.329 nan 8.370 nan 0.000 0.551 99 T N 0.462 114.897 114.554 -0.198 0.000 2.907 99 T HA 0.752 5.102 4.350 -0.001 0.000 0.284 99 T C -0.713 173.721 174.700 -0.444 0.000 1.004 99 T CA -0.458 61.557 62.100 -0.140 0.000 1.063 99 T CB 1.043 69.847 68.868 -0.107 0.000 0.992 99 T HN 0.185 nan 8.240 nan 0.000 0.483 100 F N 0.872 120.790 119.950 -0.053 0.000 2.576 100 F HA 0.647 5.173 4.527 -0.001 0.000 0.313 100 F C -0.120 175.644 175.800 -0.061 0.000 1.078 100 F CA -1.349 56.615 58.000 -0.060 0.000 0.921 100 F CB 2.070 41.035 39.000 -0.057 0.000 1.232 100 F HN 0.603 nan 8.300 nan 0.000 0.459 101 I N 2.000 122.628 120.570 0.096 0.000 2.474 101 I HA 0.713 4.882 4.170 -0.001 0.000 0.294 101 I C -0.425 175.798 176.117 0.175 0.000 1.005 101 I CA -0.621 60.695 61.300 0.027 0.000 1.113 101 I CB 1.275 39.146 38.000 -0.214 0.000 1.289 101 I HN 0.744 nan 8.210 nan 0.000 0.436 102 A N 4.612 127.514 122.820 0.137 0.000 2.366 102 A HA 0.271 4.591 4.320 -0.001 0.000 0.249 102 A C 1.163 178.885 177.584 0.231 0.000 1.084 102 A CA 0.036 52.179 52.037 0.176 0.000 0.794 102 A CB 0.601 19.660 19.000 0.098 0.000 1.034 102 A HN 0.875 nan 8.150 nan 0.000 0.491 103 S N 0.287 116.146 115.700 0.265 0.000 2.365 103 S HA -0.204 4.265 4.470 -0.001 0.000 0.225 103 S C 2.037 176.703 174.600 0.110 0.000 1.039 103 S CA 1.911 60.227 58.200 0.193 0.000 1.033 103 S CB -0.335 62.958 63.200 0.156 0.000 0.887 103 S HN 0.790 nan 8.310 nan 0.000 0.447 104 K N 0.903 121.356 120.400 0.088 0.000 2.063 104 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 104 K C 1.381 178.018 176.600 0.061 0.000 1.048 104 K CA 1.800 58.122 56.287 0.058 0.000 0.928 104 K CB -0.180 32.347 32.500 0.046 0.000 0.713 104 K HN 0.279 nan 8.250 nan 0.000 0.442 105 D N -0.475 119.966 120.400 0.069 0.000 2.149 105 D HA -0.163 4.476 4.640 -0.001 0.000 0.201 105 D C 1.826 178.174 176.300 0.080 0.000 0.972 105 D CA 0.824 54.853 54.000 0.049 0.000 0.835 105 D CB -0.226 40.586 40.800 0.021 0.000 0.966 105 D HN 0.226 nan 8.370 nan 0.000 0.476 106 Y N 2.111 122.383 120.300 -0.046 0.000 2.114 106 Y HA -0.159 4.390 4.550 -0.001 0.000 0.284 106 Y C 2.407 178.250 175.900 -0.096 0.000 1.143 106 Y CA 1.128 59.169 58.100 -0.099 0.000 1.135 106 Y CB -0.373 37.970 38.460 -0.195 0.000 0.980 106 Y HN -0.171 nan 8.280 nan 0.000 0.499 107 K N 0.769 121.224 120.400 0.091 0.000 2.063 107 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 107 K C 1.296 177.910 176.600 0.023 0.000 1.048 107 K CA 1.231 57.515 56.287 -0.005 0.000 0.928 107 K CB -0.231 32.256 32.500 -0.021 0.000 0.713 107 K HN 0.022 nan 8.250 nan 0.000 0.442 111 D N 1.454 121.858 120.400 0.007 0.000 2.123 111 D HA -0.171 4.469 4.640 -0.001 0.000 0.196 111 D C 1.543 177.848 176.300 0.009 0.000 0.992 111 D CA 1.958 55.960 54.000 0.004 0.000 0.833 111 D CB -0.120 40.681 40.800 0.002 0.000 0.954 111 D HN 0.471 nan 8.370 nan 0.000 0.455 112 D N 0.123 120.531 120.400 0.013 0.000 2.178 112 D HA -0.074 4.565 4.640 -0.001 0.000 0.201 112 D C 1.730 178.037 176.300 0.013 0.000 0.980 112 D CA 0.994 55.001 54.000 0.011 0.000 0.842 112 D CB -0.224 40.583 40.800 0.012 0.000 0.948 112 D HN 0.164 nan 8.370 nan 0.000 0.472 113 A N -0.345 122.486 122.820 0.018 0.000 2.235 113 A HA 0.364 4.683 4.320 -0.001 0.000 0.208 113 A C 1.713 179.309 177.584 0.021 0.000 1.172 113 A CA 1.064 53.114 52.037 0.022 0.000 0.786 113 A CB -0.306 18.714 19.000 0.033 0.000 0.804 113 A HN 0.247 nan 8.150 nan 0.000 0.479 114 G N -1.855 106.954 108.800 0.015 0.000 2.147 114 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.244 114 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.244 114 G C -0.165 174.744 174.900 0.015 0.000 1.005 114 G CA 0.576 45.683 45.100 0.012 0.000 0.713 114 G HN 0.424 nan 8.290 nan 0.000 0.515 115 L N -1.289 119.943 121.223 0.016 0.000 2.256 115 L HA 0.899 5.238 4.340 -0.001 0.000 0.261 115 L C 0.480 177.349 176.870 -0.002 0.000 1.022 115 L CA -1.252 53.598 54.840 0.015 0.000 0.828 115 L CB 1.762 43.837 42.059 0.027 0.000 1.374 115 L HN 0.246 nan 8.230 nan 0.000 0.436 116 R N 0.540 121.037 120.500 -0.006 0.000 2.575 116 R HA 0.599 4.939 4.340 -0.001 0.000 0.293 116 R C -1.443 174.833 176.300 -0.040 0.000 0.983 116 R CA -0.580 55.507 56.100 -0.022 0.000 0.887 116 R CB 1.206 31.501 30.300 -0.008 0.000 1.184 116 R HN 0.595 nan 8.270 nan 0.000 0.445 117 I N 4.553 125.064 120.570 -0.099 0.000 2.406 117 I HA 0.023 4.192 4.170 -0.001 0.000 0.293 117 I C 1.004 177.071 176.117 -0.084 0.000 1.101 117 I CA 0.125 61.330 61.300 -0.158 0.000 1.334 117 I CB 1.277 39.076 38.000 -0.336 0.000 1.421 117 I HN 0.761 nan 8.210 nan 0.000 0.513 118 S N 2.109 117.800 115.700 -0.014 0.000 2.505 118 S HA 0.176 4.645 4.470 -0.001 0.000 0.216 118 S C 0.585 175.209 174.600 0.040 0.000 1.018 118 S CA -0.347 57.884 58.200 0.052 0.000 0.911 118 S CB 0.542 63.822 63.200 0.132 0.000 0.818 118 S HN 0.556 nan 8.310 nan 0.000 0.497 119 S N 0.043 115.693 115.700 -0.084 0.000 2.671 119 S HA 0.762 5.231 4.470 -0.001 0.000 0.277 119 S C -1.664 172.843 174.600 -0.155 0.000 1.165 119 S CA -0.323 57.783 58.200 -0.155 0.000 0.822 119 S CB 1.916 64.903 63.200 -0.356 0.000 1.150 119 S HN 0.383 nan 8.310 nan 0.000 0.479 120 S N 0.575 116.241 115.700 -0.056 0.000 2.562 120 S HA 0.422 4.891 4.470 -0.001 0.000 0.274 120 S C -2.005 172.708 174.600 0.188 0.000 1.160 120 S CA -0.538 57.716 58.200 0.090 0.000 0.933 120 S CB 0.721 64.106 63.200 0.309 0.000 1.100 120 S HN 0.765 nan 8.310 nan 0.000 0.468 121 H N 4.219 123.344 119.070 0.092 0.000 2.562 121 H HA 0.673 5.228 4.556 -0.001 0.000 0.314 121 H C -0.226 175.247 175.328 0.241 0.000 1.079 121 H CA -0.535 55.574 56.048 0.103 0.000 1.349 121 H CB 1.071 30.898 29.762 0.108 0.000 1.432 121 H HN 0.614 nan 8.280 nan 0.000 0.479 122 L N 0.670 122.068 121.223 0.293 0.000 2.506 122 L HA 0.645 4.984 4.340 -0.001 0.000 0.257 122 L C -1.250 175.812 176.870 0.321 0.000 0.964 122 L CA -0.857 54.204 54.840 0.368 0.000 0.836 122 L CB 2.625 44.917 42.059 0.389 0.000 1.384 122 L HN 0.372 nan 8.230 nan 0.000 0.410 123 T N 1.323 116.032 114.554 0.259 0.000 2.881 123 T HA 0.549 4.898 4.350 -0.001 0.000 0.290 123 T C -2.769 171.812 174.700 -0.199 0.000 1.000 123 T CA -1.130 61.037 62.100 0.112 0.000 0.978 123 T CB 2.012 70.955 68.868 0.124 0.000 0.997 123 T HN 0.501 nan 8.240 nan 0.000 0.443 124 P HA 0.188 nan 4.420 nan 0.000 0.267 124 P C 0.569 177.665 177.300 -0.340 0.000 1.200 124 P CA -0.003 62.434 63.100 -1.104 0.000 0.772 124 P CB 0.494 31.654 31.700 -0.900 0.000 0.855 125 S N 0.934 116.486 115.700 -0.245 0.000 2.399 125 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 125 S C 0.878 175.406 174.600 -0.118 0.000 1.022 125 S CA 0.470 58.606 58.200 -0.106 0.000 0.983 125 S CB -0.494 62.668 63.200 -0.064 0.000 0.803 125 S HN 0.385 nan 8.310 nan 0.000 0.480 126 L N 2.736 123.820 121.223 -0.232 0.000 2.477 126 L HA 0.158 4.497 4.340 -0.001 0.000 0.272 126 L C 0.886 177.702 176.870 -0.089 0.000 1.157 126 L CA 0.458 55.129 54.840 -0.281 0.000 0.889 126 L CB 0.274 41.924 42.059 -0.683 0.000 1.158 126 L HN -0.035 nan 8.230 nan 0.000 0.473 127 R N 2.262 122.772 120.500 0.017 0.000 2.334 127 R HA 0.147 4.486 4.340 -0.001 0.000 0.212 127 R C -0.365 176.110 176.300 0.292 0.000 0.897 127 R CA 0.033 56.257 56.100 0.208 0.000 1.056 127 R CB 0.379 30.765 30.300 0.144 0.000 1.046 127 R HN 0.600 nan 8.270 nan 0.000 0.513 128 E N 0.766 121.057 120.200 0.152 0.000 2.014 128 E HA 0.091 4.440 4.350 -0.001 0.000 0.275 128 E C -1.291 175.454 176.600 0.241 0.000 0.997 128 E CA -0.239 56.269 56.400 0.180 0.000 0.804 128 E CB 0.456 30.200 29.700 0.074 0.000 1.090 128 E HN 0.074 nan 8.360 nan 0.000 0.401 129 Y N 2.330 122.738 120.300 0.180 0.000 2.568 129 Y HA 0.148 4.697 4.550 -0.001 0.000 0.338 129 Y C 0.580 176.499 175.900 0.031 0.000 1.245 129 Y CA -0.403 57.735 58.100 0.063 0.000 1.667 129 Y CB -0.153 38.214 38.460 -0.156 0.000 1.568 129 Y HN 0.255 nan 8.280 nan 0.000 0.471 130 T N -2.711 111.943 114.554 0.166 0.000 2.924 130 T HA 0.375 4.724 4.350 -0.001 0.000 0.291 130 T C 0.978 175.725 174.700 0.078 0.000 1.045 130 T CA -1.137 61.020 62.100 0.095 0.000 1.015 130 T CB 1.932 70.845 68.868 0.076 0.000 1.103 130 T HN 0.379 nan 8.240 nan 0.000 0.496 131 K N 0.420 120.845 120.400 0.042 0.000 2.103 131 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 131 K C 1.883 178.508 176.600 0.042 0.000 1.048 131 K CA 1.780 58.086 56.287 0.031 0.000 0.930 131 K CB -0.139 32.369 32.500 0.014 0.000 0.716 131 K HN 0.629 nan 8.250 nan 0.000 0.444 132 E N 0.681 120.904 120.200 0.038 0.000 2.153 132 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 132 E C 0.491 177.111 176.600 0.032 0.000 0.988 132 E CA 0.774 57.190 56.400 0.027 0.000 0.811 132 E CB -0.037 29.672 29.700 0.016 0.000 0.746 132 E HN 0.216 nan 8.360 nan 0.000 0.466 136 K N -0.249 120.140 120.400 -0.019 0.000 2.057 136 K HA 0.005 4.324 4.320 -0.001 0.000 0.207 136 K C 1.661 178.192 176.600 -0.114 0.000 1.049 136 K CA 1.400 57.613 56.287 -0.123 0.000 0.931 136 K CB -0.375 31.959 32.500 -0.275 0.000 0.714 136 K HN 0.078 nan 8.250 nan 0.000 0.440 137 F N 2.060 122.027 119.950 0.028 0.000 2.171 137 F HA -0.176 4.350 4.527 -0.001 0.000 0.300 137 F C 1.960 177.926 175.800 0.277 0.000 1.090 137 F CA 1.236 59.301 58.000 0.109 0.000 1.293 137 F CB -0.366 38.697 39.000 0.105 0.000 1.013 137 F HN 0.020 nan 8.300 nan 0.000 0.486 138 D N 0.109 120.728 120.400 0.365 0.000 2.123 138 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 138 D C 2.166 178.608 176.300 0.237 0.000 0.992 138 D CA 1.193 55.369 54.000 0.294 0.000 0.833 138 D CB -0.341 40.558 40.800 0.166 0.000 0.954 138 D HN 0.217 nan 8.370 nan 0.000 0.455 139 E N 0.026 120.316 120.200 0.151 0.000 2.077 139 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 139 E C 2.023 178.673 176.600 0.084 0.000 0.989 139 E CA 0.262 56.716 56.400 0.089 0.000 0.800 139 E CB -0.557 29.165 29.700 0.038 0.000 0.746 139 E HN 0.366 nan 8.360 nan 0.000 0.452 140 F N -0.032 119.887 119.950 -0.051 0.000 2.069 140 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 140 F C 2.045 177.759 175.800 -0.144 0.000 1.113 140 F CA 1.761 59.667 58.000 -0.157 0.000 1.214 140 F CB -0.524 38.274 39.000 -0.337 0.000 0.978 140 F HN 0.001 nan 8.300 nan 0.000 0.474 141 W N 0.899 122.334 121.300 0.227 0.000 2.402 141 W HA -0.059 4.600 4.660 -0.001 0.000 0.286 141 W C 2.441 178.943 176.519 -0.030 0.000 1.221 141 W CA 0.986 58.388 57.345 0.096 0.000 1.257 141 W CB -0.281 29.306 29.460 0.212 0.000 1.120 141 W HN -0.094 nan 8.180 nan 0.000 0.551 142 K N 0.619 121.129 120.400 0.184 0.000 2.026 142 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 142 K C 1.962 178.582 176.600 0.034 0.000 1.048 142 K CA 1.627 57.976 56.287 0.102 0.000 0.929 142 K CB -0.352 32.199 32.500 0.084 0.000 0.713 142 K HN 0.019 nan 8.250 nan 0.000 0.439 143 K N 0.858 121.242 120.400 -0.027 0.000 2.057 143 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 143 K C 2.115 178.684 176.600 -0.052 0.000 1.050 143 K CA 1.240 57.505 56.287 -0.035 0.000 0.935 143 K CB -0.105 32.366 32.500 -0.049 0.000 0.715 143 K HN 0.127 nan 8.250 nan 0.000 0.439 144 A N 0.544 123.220 122.820 -0.240 0.000 1.933 144 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 144 A C 2.145 179.710 177.584 -0.031 0.000 1.175 144 A CA 2.151 53.953 52.037 -0.393 0.000 0.628 144 A CB -0.977 17.465 19.000 -0.929 0.000 0.814 144 A HN 0.453 nan 8.150 nan 0.000 0.444 145 T N 0.188 114.764 114.554 0.037 0.000 2.777 145 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 145 T C 1.508 176.277 174.700 0.114 0.000 1.040 145 T CA 1.460 63.624 62.100 0.107 0.000 1.141 145 T CB -0.409 68.529 68.868 0.116 0.000 0.868 145 T HN 0.460 nan 8.240 nan 0.000 0.444 146 D N 1.104 121.554 120.400 0.082 0.000 2.123 146 D HA -0.063 4.577 4.640 -0.001 0.000 0.196 146 D C 2.071 178.426 176.300 0.091 0.000 0.992 146 D CA 0.765 54.810 54.000 0.074 0.000 0.833 146 D CB -0.234 40.598 40.800 0.053 0.000 0.954 146 D HN 0.260 nan 8.370 nan 0.000 0.455 147 I N 0.312 120.948 120.570 0.111 0.000 2.252 147 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 147 I C 1.941 178.115 176.117 0.095 0.000 1.102 147 I CA 1.268 62.638 61.300 0.117 0.000 1.385 147 I CB -0.983 37.112 38.000 0.159 0.000 1.064 147 I HN 0.087 nan 8.210 nan 0.000 0.414 148 H N 0.555 119.672 119.070 0.078 0.000 2.502 148 H HA 0.138 4.693 4.556 -0.001 0.000 0.283 148 H C 2.220 177.577 175.328 0.049 0.000 1.015 148 H CA 1.069 57.165 56.048 0.079 0.000 1.298 148 H CB 0.036 29.826 29.762 0.046 0.000 1.411 148 H HN 0.278 nan 8.280 nan 0.000 0.556 149 A N 0.906 123.813 122.820 0.145 0.000 1.898 149 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 149 A C 2.059 179.679 177.584 0.060 0.000 1.181 149 A CA 1.639 53.730 52.037 0.089 0.000 0.620 149 A CB -0.246 18.799 19.000 0.076 0.000 0.819 149 A HN 0.466 nan 8.150 nan 0.000 0.442 150 E N -0.774 119.462 120.200 0.060 0.000 2.085 150 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 150 E C 1.850 178.464 176.600 0.024 0.000 0.994 150 E CA 1.236 57.662 56.400 0.044 0.000 0.801 150 E CB -0.243 29.490 29.700 0.056 0.000 0.743 150 E HN 0.480 nan 8.360 nan 0.000 0.453 151 L N -0.199 121.027 121.223 0.005 0.000 2.201 151 L HA 0.017 4.356 4.340 -0.001 0.000 0.212 151 L C 1.350 178.187 176.870 -0.055 0.000 1.105 151 L CA 1.843 56.645 54.840 -0.064 0.000 0.775 151 L CB -0.199 41.756 42.059 -0.173 0.000 0.913 151 L HN 0.284 nan 8.230 nan 0.000 0.440 152 G N -0.690 108.106 108.800 -0.006 0.000 2.137 152 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.237 152 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.237 152 G C 0.334 175.236 174.900 0.005 0.000 1.002 152 G CA 0.325 45.427 45.100 0.003 0.000 0.702 152 G HN 0.789 nan 8.290 nan 0.000 0.515 153 V N -1.957 117.969 119.914 0.020 0.000 3.051 153 V HA 0.740 4.860 4.120 -0.001 0.000 0.306 153 V C 1.288 177.409 176.094 0.044 0.000 1.083 153 V CA 1.030 63.348 62.300 0.030 0.000 1.104 153 V CB 1.433 33.297 31.823 0.069 0.000 1.027 153 V HN 0.333 nan 8.190 nan 0.000 0.483 154 S N 0.964 116.690 115.700 0.044 0.000 2.470 154 S HA 0.199 4.668 4.470 -0.001 0.000 0.222 154 S C 0.514 175.139 174.600 0.041 0.000 1.024 154 S CA 0.623 58.852 58.200 0.048 0.000 0.931 154 S CB -0.149 63.086 63.200 0.059 0.000 0.791 154 S HN 0.923 nan 8.310 nan 0.000 0.513 158 Q N 6.953 126.335 119.800 -0.697 0.000 2.296 158 Q HA 0.482 4.821 4.340 -0.001 0.000 0.257 158 Q C -2.071 173.636 176.000 -0.488 0.000 0.942 158 Q CA -1.581 54.046 55.803 -0.294 0.000 0.939 158 Q CB 1.968 30.741 28.738 0.058 0.000 1.198 158 Q HN 0.531 nan 8.270 nan 0.000 0.429 159 P HA 0.214 nan 4.420 nan 0.000 0.289 159 P C -1.082 176.123 177.300 -0.159 0.000 1.599 159 P CA -0.162 62.707 63.100 -0.385 0.000 1.239 159 P CB 0.747 32.219 31.700 -0.380 0.000 1.581 160 S N 0.822 116.488 115.700 -0.056 0.000 2.605 160 S HA 0.386 4.856 4.470 -0.001 0.000 0.308 160 S C -0.590 174.136 174.600 0.209 0.000 1.113 160 S CA -0.535 57.692 58.200 0.045 0.000 1.049 160 S CB 1.215 64.456 63.200 0.067 0.000 1.001 160 S HN 0.010 nan 8.310 nan 0.000 0.480 161 L N 5.653 126.979 121.223 0.172 0.000 2.313 161 L HA 0.483 4.822 4.340 -0.001 0.000 0.282 161 L C -2.332 174.567 176.870 0.050 0.000 1.092 161 L CA -1.303 53.674 54.840 0.228 0.000 0.831 161 L CB -0.215 41.940 42.059 0.160 0.000 1.159 161 L HN 0.347 nan 8.230 nan 0.000 0.442 162 P HA 0.170 nan 4.420 nan 0.000 0.274 162 P C -1.054 176.189 177.300 -0.094 0.000 1.260 162 P CA -0.597 62.360 63.100 -0.237 0.000 0.793 162 P CB 0.331 31.566 31.700 -0.775 0.000 1.048 163 R N 1.555 122.023 120.500 -0.055 0.000 2.446 163 R HA 0.126 4.465 4.340 -0.001 0.000 0.314 163 R C -0.703 175.574 176.300 -0.038 0.000 1.003 163 R CA 0.333 56.417 56.100 -0.025 0.000 1.018 163 R CB -0.475 29.830 30.300 0.008 0.000 0.945 163 R HN 0.311 nan 8.270 nan 0.000 0.419 164 I N 5.347 125.893 120.570 -0.040 0.000 2.448 164 I HA 0.146 4.315 4.170 -0.001 0.000 0.281 164 I C 0.139 176.228 176.117 -0.046 0.000 1.027 164 I CA -0.180 61.090 61.300 -0.049 0.000 1.111 164 I CB 1.622 39.575 38.000 -0.079 0.000 1.236 164 I HN 0.808 nan 8.210 nan 0.000 0.452 165 E N 3.661 123.841 120.200 -0.034 0.000 2.465 165 E HA 0.050 4.399 4.350 -0.001 0.000 0.209 165 E C -0.113 176.468 176.600 -0.031 0.000 0.951 165 E CA 0.142 56.525 56.400 -0.029 0.000 0.997 165 E CB 0.703 30.393 29.700 -0.018 0.000 1.025 165 E HN 0.791 nan 8.360 nan 0.000 0.500 166 N N -1.147 117.533 118.700 -0.034 0.000 3.039 166 N HA -0.006 4.733 4.740 -0.001 0.000 0.257 166 N C 0.126 175.612 175.510 -0.039 0.000 1.497 166 N CA -0.658 52.372 53.050 -0.033 0.000 0.861 166 N CB 0.607 39.080 38.487 -0.023 0.000 1.479 166 N HN -0.166 nan 8.380 nan 0.000 0.547 167 E N -0.908 119.271 120.200 -0.035 0.000 2.204 167 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 167 E C 0.045 176.631 176.600 -0.024 0.000 0.989 167 E CA 1.301 57.681 56.400 -0.033 0.000 0.824 167 E CB -0.061 29.623 29.700 -0.026 0.000 0.756 167 E HN 0.522 nan 8.360 nan 0.000 0.477 168 D N 0.879 121.267 120.400 -0.020 0.000 2.144 168 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 168 D C 1.384 177.672 176.300 -0.021 0.000 0.978 168 D CA 0.969 54.959 54.000 -0.017 0.000 0.833 168 D CB -0.262 40.530 40.800 -0.013 0.000 0.961 168 D HN 0.240 nan 8.370 nan 0.000 0.470 169 D N 0.585 120.972 120.400 -0.022 0.000 2.117 169 D HA -0.102 4.537 4.640 -0.001 0.000 0.197 169 D C 2.025 178.305 176.300 -0.033 0.000 0.987 169 D CA 1.270 55.255 54.000 -0.026 0.000 0.829 169 D CB -0.331 40.453 40.800 -0.026 0.000 0.961 169 D HN 0.145 nan 8.370 nan 0.000 0.460 170 A N 1.088 123.899 122.820 -0.015 0.000 1.933 170 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 170 A C 2.061 179.668 177.584 0.038 0.000 1.175 170 A CA 1.469 53.540 52.037 0.057 0.000 0.628 170 A CB -0.367 18.619 19.000 -0.024 0.000 0.814 170 A HN 0.153 nan 8.150 nan 0.000 0.444 171 K N -0.470 119.926 120.400 -0.006 0.000 2.057 171 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 171 K C 1.852 178.406 176.600 -0.077 0.000 1.049 171 K CA 1.402 57.673 56.287 -0.026 0.000 0.931 171 K CB -0.340 32.150 32.500 -0.017 0.000 0.714 171 K HN 0.314 nan 8.250 nan 0.000 0.440 172 V N 1.012 120.879 119.914 -0.079 0.000 2.358 172 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 172 V C 2.264 178.240 176.094 -0.198 0.000 1.047 172 V CA 1.368 63.609 62.300 -0.098 0.000 1.035 172 V CB -0.297 31.498 31.823 -0.048 0.000 0.658 172 V HN 0.077 nan 8.190 nan 0.000 0.452 173 V N 0.118 119.865 119.914 -0.279 0.000 2.332 173 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 173 V C 2.581 178.141 176.094 -0.889 0.000 1.055 173 V CA 2.440 64.368 62.300 -0.619 0.000 1.038 173 V CB -0.722 30.655 31.823 -0.745 0.000 0.651 173 V HN 0.579 nan 8.190 nan 0.000 0.450 174 S N -0.557 114.814 115.700 -0.549 0.000 2.382 174 S HA -0.233 4.236 4.470 -0.001 0.000 0.228 174 S C 1.882 176.319 174.600 -0.272 0.000 1.027 174 S CA 1.609 59.579 58.200 -0.384 0.000 0.991 174 S CB -0.304 62.839 63.200 -0.095 0.000 0.823 174 S HN 0.708 nan 8.310 nan 0.000 0.469 175 E N 0.718 120.786 120.200 -0.221 0.000 2.110 175 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 175 E C 1.951 178.435 176.600 -0.193 0.000 0.988 175 E CA 0.983 57.287 56.400 -0.160 0.000 0.804 175 E CB -0.266 29.368 29.700 -0.110 0.000 0.745 175 E HN 0.484 nan 8.360 nan 0.000 0.458 176 I N 0.487 120.902 120.570 -0.258 0.000 2.252 176 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 176 I C 1.961 177.917 176.117 -0.269 0.000 1.102 176 I CA 0.744 61.894 61.300 -0.251 0.000 1.385 176 I CB -0.173 37.603 38.000 -0.373 0.000 1.064 176 I HN 0.047 nan 8.210 nan 0.000 0.414 177 F N 1.288 120.902 119.950 -0.559 0.000 2.126 177 F HA -0.215 4.311 4.527 -0.001 0.000 0.299 177 F C 2.462 177.692 175.800 -0.949 0.000 1.096 177 F CA 1.064 58.463 58.000 -1.002 0.000 1.255 177 F CB -1.588 36.917 39.000 -0.825 0.000 0.997 177 F HN 0.156 nan 8.300 nan 0.000 0.479 178 N N 0.537 119.034 118.700 -0.339 0.000 2.061 178 N HA -0.192 4.548 4.740 -0.001 0.000 0.193 178 N C 1.997 177.327 175.510 -0.301 0.000 1.030 178 N CA 1.296 54.181 53.050 -0.274 0.000 0.856 178 N CB -0.468 37.928 38.487 -0.152 0.000 1.023 178 N HN 0.283 nan 8.380 nan 0.000 0.424 179 R N 0.543 120.884 120.500 -0.265 0.000 2.096 179 R HA 0.038 4.377 4.340 -0.001 0.000 0.235 179 R C 2.252 178.382 176.300 -0.283 0.000 1.127 179 R CA 1.245 57.229 56.100 -0.193 0.000 0.968 179 R CB -0.318 29.927 30.300 -0.091 0.000 0.861 179 R HN 0.198 nan 8.270 nan 0.000 0.440 180 A N 0.675 123.159 122.820 -0.560 0.000 1.877 180 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 180 A C 2.389 179.497 177.584 -0.794 0.000 1.186 180 A CA 1.810 53.291 52.037 -0.928 0.000 0.620 180 A CB -1.185 16.564 19.000 -2.085 0.000 0.822 180 A HN 0.472 nan 8.150 nan 0.000 0.443 181 G N -0.768 107.541 108.800 -0.818 0.000 2.422 181 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.218 181 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.218 181 G C 1.428 176.222 174.900 -0.176 0.000 1.140 181 G CA 1.228 46.104 45.100 -0.374 0.000 0.775 181 G HN 0.591 nan 8.290 nan 0.000 0.545 182 E N 0.125 120.218 120.200 -0.177 0.000 2.208 182 E HA 0.039 4.388 4.350 -0.001 0.000 0.193 182 E C 2.297 178.866 176.600 -0.051 0.000 0.988 182 E CA 0.406 56.753 56.400 -0.088 0.000 0.828 182 E CB -0.208 29.445 29.700 -0.078 0.000 0.763 182 E HN 0.518 nan 8.360 nan 0.000 0.478 183 I N 0.171 120.705 120.570 -0.060 0.000 2.277 183 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 183 I C 2.455 178.589 176.117 0.028 0.000 1.094 183 I CA 1.555 62.858 61.300 0.005 0.000 1.393 183 I CB -0.437 37.595 38.000 0.054 0.000 1.078 183 I HN 0.279 nan 8.210 nan 0.000 0.417 184 T N -1.157 113.408 114.554 0.018 0.000 2.821 184 T HA -0.242 4.107 4.350 -0.001 0.000 0.267 184 T C 1.886 176.612 174.700 0.044 0.000 1.046 184 T CA 1.311 63.447 62.100 0.060 0.000 1.139 184 T CB -0.342 68.585 68.868 0.098 0.000 0.871 184 T HN 0.239 nan 8.240 nan 0.000 0.454 185 K N 1.175 121.588 120.400 0.022 0.000 2.209 185 K HA -0.046 4.273 4.320 -0.001 0.000 0.204 185 K C 2.293 178.907 176.600 0.024 0.000 1.048 185 K CA 0.887 57.188 56.287 0.022 0.000 0.940 185 K CB -0.104 32.402 32.500 0.009 0.000 0.729 185 K HN 0.356 nan 8.250 nan 0.000 0.451 186 K N -0.258 120.156 120.400 0.024 0.000 2.152 186 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 186 K C 1.641 178.260 176.600 0.033 0.000 1.048 186 K CA 1.285 57.587 56.287 0.026 0.000 0.933 186 K CB -0.018 32.499 32.500 0.028 0.000 0.721 186 K HN 0.187 nan 8.250 nan 0.000 0.447 187 A N 0.191 123.035 122.820 0.040 0.000 2.345 187 A HA 0.277 4.596 4.320 -0.001 0.000 0.225 187 A C 1.159 178.769 177.584 0.043 0.000 1.243 187 A CA 0.537 52.601 52.037 0.045 0.000 0.875 187 A CB -0.015 19.020 19.000 0.059 0.000 0.929 187 A HN 0.360 nan 8.150 nan 0.000 0.502 188 G N -0.486 108.337 108.800 0.038 0.000 2.160 188 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.251 188 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.251 188 G C -0.025 174.900 174.900 0.041 0.000 1.008 188 G CA 0.534 45.656 45.100 0.037 0.000 0.724 188 G HN 0.500 nan 8.290 nan 0.000 0.514 189 I N 0.244 120.841 120.570 0.046 0.000 2.441 189 I HA 0.452 4.621 4.170 -0.001 0.000 0.295 189 I C 0.645 176.789 176.117 0.045 0.000 0.994 189 I CA -1.108 60.219 61.300 0.047 0.000 1.144 189 I CB 1.679 39.712 38.000 0.055 0.000 1.314 189 I HN -0.089 nan 8.210 nan 0.000 0.445 190 L N 4.911 126.155 121.223 0.035 0.000 2.281 190 L HA 0.228 4.567 4.340 -0.001 0.000 0.285 190 L C -0.719 176.159 176.870 0.012 0.000 1.074 190 L CA -0.167 54.693 54.840 0.034 0.000 0.817 190 L CB 0.577 42.652 42.059 0.027 0.000 1.168 190 L HN 0.584 nan 8.230 nan 0.000 0.434 191 W N 4.076 125.272 121.300 -0.173 0.000 2.315 191 W HA 0.555 5.214 4.660 -0.001 0.000 0.316 191 W C 0.338 176.677 176.519 -0.301 0.000 1.211 191 W CA 0.092 57.266 57.345 -0.285 0.000 1.201 191 W CB 1.413 30.628 29.460 -0.409 0.000 1.184 191 W HN 0.456 nan 8.180 nan 0.000 0.544 192 G N 3.513 111.764 108.800 -0.915 0.000 2.694 192 G HA2 0.478 4.437 3.960 -0.001 0.000 0.290 192 G HA3 0.478 4.437 3.960 -0.001 0.000 0.290 192 G C -2.635 171.456 174.900 -1.348 0.000 1.386 192 G CA -0.826 43.781 45.100 -0.823 0.000 0.872 192 G HN 0.457 nan 8.290 nan 0.000 0.475 193 Y N 0.504 120.221 120.300 -0.971 0.000 2.361 193 Y HA 0.558 5.108 4.550 -0.001 0.000 0.337 193 Y C -0.559 175.209 175.900 -0.219 0.000 0.965 193 Y CA -0.979 56.685 58.100 -0.728 0.000 1.091 193 Y CB 1.616 39.694 38.460 -0.637 0.000 1.182 193 Y HN 0.643 nan 8.280 nan 0.000 0.450 194 H N 7.676 126.132 119.070 -1.024 0.000 2.541 194 H HA 0.327 4.883 4.556 -0.001 0.000 0.316 194 H C -0.803 174.072 175.328 -0.755 0.000 1.043 194 H CA -0.850 54.788 56.048 -0.684 0.000 1.232 194 H CB 0.811 30.171 29.762 -0.670 0.000 1.406 194 H HN 0.892 nan 8.280 nan 0.000 0.469 195 N N 3.725 122.052 118.700 -0.623 0.000 2.445 195 N HA 0.045 4.784 4.740 -0.001 0.000 0.264 195 N C -0.655 174.382 175.510 -0.788 0.000 1.227 195 N CA -0.187 52.597 53.050 -0.444 0.000 0.963 195 N CB 1.552 39.949 38.487 -0.150 0.000 1.188 195 N HN 0.652 nan 8.380 nan 0.000 0.491 196 H N -0.185 118.669 119.070 -0.360 0.000 4.150 196 H HA 0.378 4.933 4.556 -0.001 0.000 0.267 196 H C 0.765 176.072 175.328 -0.035 0.000 1.481 196 H CA -0.216 55.630 56.048 -0.337 0.000 1.230 196 H CB 0.071 29.411 29.762 -0.704 0.000 0.975 196 H HN 0.570 nan 8.280 nan 0.000 0.637 197 S N -0.035 115.712 115.700 0.077 0.000 2.497 197 S HA 0.001 4.471 4.470 -0.001 0.000 0.218 197 S C 1.376 176.029 174.600 0.088 0.000 1.023 197 S CA 0.083 58.410 58.200 0.211 0.000 0.913 197 S CB 0.072 63.404 63.200 0.219 0.000 0.800 197 S HN 0.354 nan 8.310 nan 0.000 0.505 198 N N 1.838 120.516 118.700 -0.037 0.000 2.512 198 N HA -0.004 4.735 4.740 -0.001 0.000 0.183 198 N C 1.054 176.473 175.510 -0.152 0.000 1.073 198 N CA 0.612 53.626 53.050 -0.060 0.000 0.911 198 N CB -0.143 38.303 38.487 -0.068 0.000 0.964 198 N HN 0.390 nan 8.380 nan 0.000 0.447 199 E N -0.651 119.351 120.200 -0.330 0.000 2.409 199 E HA -0.022 4.327 4.350 -0.001 0.000 0.198 199 E C 0.260 176.403 176.600 -0.762 0.000 1.024 199 E CA 0.566 56.614 56.400 -0.587 0.000 0.861 199 E CB -0.166 29.096 29.700 -0.729 0.000 0.788 199 E HN 0.347 nan 8.360 nan 0.000 0.521 200 F N 0.564 120.458 119.950 -0.093 0.000 2.641 200 F HA 0.248 4.774 4.527 -0.001 0.000 0.302 200 F C 0.454 176.376 175.800 0.204 0.000 1.098 200 F CA -0.336 57.639 58.000 -0.042 0.000 1.318 200 F CB 0.004 38.877 39.000 -0.212 0.000 1.035 200 F HN -0.281 nan 8.300 nan 0.000 0.551 201 K N 0.931 121.442 120.400 0.185 0.000 2.202 201 K HA 0.431 4.751 4.320 -0.001 0.000 0.264 201 K C 0.240 176.931 176.600 0.151 0.000 1.010 201 K CA -0.453 55.926 56.287 0.154 0.000 0.940 201 K CB 0.940 33.468 32.500 0.046 0.000 0.983 201 K HN 0.074 nan 8.250 nan 0.000 0.475 202 R N 0.892 121.432 120.500 0.067 0.000 2.474 202 R HA 0.338 4.677 4.340 -0.001 0.000 0.295 202 R C -0.495 175.780 176.300 -0.041 0.000 0.980 202 R CA -0.809 55.270 56.100 -0.035 0.000 0.934 202 R CB 1.303 31.518 30.300 -0.140 0.000 1.101 202 R HN 0.419 nan 8.270 nan 0.000 0.469 203 V N 0.630 120.510 119.914 -0.056 0.000 2.769 203 V HA 0.562 4.682 4.120 -0.001 0.000 0.312 203 V C -0.144 175.919 176.094 -0.051 0.000 1.061 203 V CA -1.131 61.137 62.300 -0.052 0.000 0.931 203 V CB 1.586 33.372 31.823 -0.061 0.000 1.010 203 V HN 0.567 nan 8.190 nan 0.000 0.433 204 L N 2.015 123.213 121.223 -0.041 0.000 2.454 204 L HA 0.520 4.860 4.340 -0.001 0.000 0.256 204 L C 0.748 177.599 176.870 -0.031 0.000 1.136 204 L CA -0.793 54.025 54.840 -0.036 0.000 0.804 204 L CB 0.853 42.895 42.059 -0.029 0.000 1.181 204 L HN 0.693 nan 8.230 nan 0.000 0.469 205 K N 0.631 121.016 120.400 -0.026 0.000 2.258 205 K HA 0.336 4.655 4.320 -0.001 0.000 0.264 205 K C -0.139 176.451 176.600 -0.018 0.000 1.007 205 K CA -0.542 55.733 56.287 -0.021 0.000 0.941 205 K CB 0.763 33.253 32.500 -0.017 0.000 0.966 205 K HN 0.647 nan 8.250 nan 0.000 0.480 206 A N 1.086 123.897 122.820 -0.015 0.000 2.565 206 A HA 0.300 4.619 4.320 -0.001 0.000 0.237 206 A C 1.261 178.838 177.584 -0.011 0.000 1.053 206 A CA 0.864 52.894 52.037 -0.012 0.000 0.755 206 A CB -0.778 18.216 19.000 -0.010 0.000 0.980 206 A HN 0.940 nan 8.150 nan 0.000 0.506 207 G N 1.010 109.804 108.800 -0.010 0.000 2.184 207 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.264 207 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.264 207 G C 0.210 175.104 174.900 -0.010 0.000 0.975 207 G CA 0.668 45.763 45.100 -0.009 0.000 0.642 207 G HN 1.148 nan 8.290 nan 0.000 0.536 208 E N 0.825 121.018 120.200 -0.013 0.000 2.316 208 E HA 0.388 4.738 4.350 -0.001 0.000 0.275 208 E C 0.647 177.239 176.600 -0.014 0.000 1.029 208 E CA -0.637 55.755 56.400 -0.014 0.000 0.871 208 E CB 0.306 29.995 29.700 -0.017 0.000 1.022 208 E HN 0.278 nan 8.360 nan 0.000 0.418 209 K N 6.343 126.736 120.400 -0.013 0.000 2.436 209 K HA 0.088 4.407 4.320 -0.001 0.000 0.282 209 K C -2.028 174.564 176.600 -0.013 0.000 1.044 209 K CA -1.287 54.993 56.287 -0.012 0.000 1.028 209 K CB 0.454 32.948 32.500 -0.010 0.000 0.919 209 K HN 0.375 nan 8.250 nan 0.000 0.474 210 P HA -0.004 nan 4.420 nan 0.000 0.274 210 P C -0.370 176.923 177.300 -0.013 0.000 1.256 210 P CA -0.327 62.764 63.100 -0.014 0.000 0.795 210 P CB 0.643 32.336 31.700 -0.012 0.000 1.038 221 K N 0.496 120.863 120.400 -0.055 0.000 2.118 221 K HA 0.657 4.977 4.320 -0.001 0.000 0.264 221 K C 0.490 177.042 176.600 -0.080 0.000 1.000 221 K CA 0.501 56.752 56.287 -0.059 0.000 0.929 221 K CB 0.903 33.378 32.500 -0.041 0.000 1.021 221 K HN 1.000 nan 8.250 nan 0.000 0.463 222 G N 0.487 109.238 108.800 -0.081 0.000 2.631 222 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.504 222 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.504 222 G C -1.009 173.814 174.900 -0.128 0.000 1.306 222 G CA -1.010 44.038 45.100 -0.086 0.000 0.897 222 G HN 0.481 nan 8.290 nan 0.000 0.520 223 T N 0.451 114.939 114.554 -0.109 0.000 2.841 223 T HA 0.587 4.936 4.350 -0.001 0.000 0.283 223 T C -0.487 174.178 174.700 -0.058 0.000 1.000 223 T CA -0.388 61.653 62.100 -0.099 0.000 0.977 223 T CB 1.320 70.171 68.868 -0.028 0.000 0.979 223 T HN 0.543 nan 8.240 nan 0.000 0.446 224 Y N 1.895 122.242 120.300 0.079 0.000 2.712 224 Y HA 0.048 4.597 4.550 -0.001 0.000 0.333 224 Y C 1.885 177.737 175.900 -0.080 0.000 1.225 224 Y CA -0.486 57.664 58.100 0.085 0.000 1.499 224 Y CB -0.277 38.386 38.460 0.340 0.000 1.288 224 Y HN 0.599 nan 8.280 nan 0.000 0.575 225 I N 1.081 121.617 120.570 -0.056 0.000 2.151 225 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 225 I C 2.240 177.986 176.117 -0.618 0.000 1.080 225 I CA 1.763 62.814 61.300 -0.414 0.000 1.339 225 I CB -0.152 37.548 38.000 -0.501 0.000 1.039 225 I HN 0.672 nan 8.210 nan 0.000 0.409 226 E N 1.197 121.098 120.200 -0.498 0.000 2.097 226 E HA -0.309 4.041 4.350 -0.001 0.000 0.196 226 E C 2.014 178.503 176.600 -0.185 0.000 1.000 226 E CA 1.868 58.001 56.400 -0.446 0.000 0.804 226 E CB -0.157 29.099 29.700 -0.741 0.000 0.740 226 E HN 0.472 nan 8.360 nan 0.000 0.454 227 E N -0.250 120.020 120.200 0.117 0.000 2.085 227 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 227 E C 2.122 178.740 176.600 0.030 0.000 0.994 227 E CA 1.328 57.827 56.400 0.166 0.000 0.801 227 E CB -0.196 29.731 29.700 0.377 0.000 0.743 227 E HN 0.348 nan 8.360 nan 0.000 0.453 228 L N 0.006 121.216 121.223 -0.023 0.000 2.046 228 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 228 L C 2.449 179.378 176.870 0.097 0.000 1.077 228 L CA 0.860 55.693 54.840 -0.011 0.000 0.747 228 L CB -0.447 41.562 42.059 -0.083 0.000 0.896 228 L HN 0.194 nan 8.230 nan 0.000 0.432 229 F N 0.086 120.009 119.950 -0.046 0.000 2.134 229 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 229 F C 2.342 178.181 175.800 0.064 0.000 1.097 229 F CA 0.920 58.939 58.000 0.031 0.000 1.264 229 F CB -1.121 37.948 39.000 0.114 0.000 1.001 229 F HN -0.044 nan 8.300 nan 0.000 0.479 230 L N -0.078 121.127 121.223 -0.030 0.000 1.989 230 L HA -0.250 4.089 4.340 -0.001 0.000 0.211 230 L C 2.443 179.336 176.870 0.039 0.000 1.071 230 L CA 1.537 56.254 54.840 -0.204 0.000 0.749 230 L CB -0.655 41.011 42.059 -0.656 0.000 0.890 230 L HN 0.013 nan 8.230 nan 0.000 0.431 231 K N -0.351 120.087 120.400 0.063 0.000 2.288 231 K HA -0.034 4.286 4.320 -0.001 0.000 0.201 231 K C 1.047 177.703 176.600 0.093 0.000 1.048 231 K CA 0.753 57.101 56.287 0.102 0.000 0.956 231 K CB -0.162 32.400 32.500 0.103 0.000 0.746 231 K HN 0.401 nan 8.250 nan 0.000 0.461 232 N N 1.225 119.987 118.700 0.105 0.000 2.203 232 N HA -0.007 4.732 4.740 -0.001 0.000 0.207 232 N C -0.089 175.467 175.510 0.075 0.000 1.130 232 N CA 0.225 53.322 53.050 0.079 0.000 0.861 232 N CB 1.020 39.547 38.487 0.067 0.000 1.005 232 N HN 0.216 nan 8.380 nan 0.000 0.507 233 T N -2.169 112.458 114.554 0.123 0.000 2.885 233 T HA 0.262 4.611 4.350 -0.001 0.000 0.285 233 T C -0.529 174.230 174.700 0.098 0.000 1.019 233 T CA -0.846 61.319 62.100 0.108 0.000 1.010 233 T CB 2.702 71.681 68.868 0.185 0.000 1.022 233 T HN -0.198 nan 8.240 nan 0.000 0.466 234 D N 2.179 122.609 120.400 0.051 0.000 2.312 234 D HA 0.280 4.919 4.640 -0.001 0.000 0.252 234 D C -1.501 174.836 176.300 0.062 0.000 1.150 234 D CA -2.301 51.726 54.000 0.045 0.000 0.870 234 D CB 1.691 42.497 40.800 0.010 0.000 1.153 234 D HN 0.162 nan 8.370 nan 0.000 0.457 235 P HA -0.087 nan 4.420 nan 0.000 0.219 235 P C 0.440 177.777 177.300 0.062 0.000 1.146 235 P CA 0.847 63.999 63.100 0.087 0.000 0.808 235 P CB 0.374 32.125 31.700 0.086 0.000 0.779 236 D N -1.045 119.381 120.400 0.043 0.000 2.347 236 D HA -0.025 4.615 4.640 -0.001 0.000 0.215 236 D C 1.539 177.848 176.300 0.016 0.000 0.976 236 D CA 0.860 54.878 54.000 0.031 0.000 0.884 236 D CB 0.050 40.864 40.800 0.024 0.000 0.915 236 D HN 0.300 nan 8.370 nan 0.000 0.526 237 K N -0.439 119.963 120.400 0.003 0.000 2.350 237 K HA 0.176 4.495 4.320 -0.001 0.000 0.196 237 K C 0.601 177.188 176.600 -0.021 0.000 1.084 237 K CA 0.247 56.514 56.287 -0.033 0.000 0.967 237 K CB 1.656 34.108 32.500 -0.081 0.000 0.950 237 K HN -0.133 nan 8.250 nan 0.000 0.512 241 E N 3.273 123.654 120.200 0.302 0.000 2.028 241 E HA 0.430 4.780 4.350 -0.001 0.000 0.266 241 E C -1.331 175.467 176.600 0.331 0.000 0.962 241 E CA -0.849 55.709 56.400 0.262 0.000 0.784 241 E CB 0.831 30.580 29.700 0.083 0.000 1.114 241 E HN 0.560 nan 8.360 nan 0.000 0.414 242 L N 4.996 126.417 121.223 0.331 0.000 2.369 242 L HA 0.154 4.494 4.340 -0.001 0.000 0.279 242 L C -0.290 176.670 176.870 0.151 0.000 1.108 242 L CA 0.276 55.194 54.840 0.131 0.000 0.852 242 L CB 0.929 42.814 42.059 -0.289 0.000 1.169 242 L HN 0.461 nan 8.230 nan 0.000 0.452 243 D N 4.153 124.661 120.400 0.180 0.000 2.374 243 D HA 0.037 4.676 4.640 -0.001 0.000 0.240 243 D C 1.290 177.672 176.300 0.138 0.000 1.229 243 D CA 0.059 54.214 54.000 0.258 0.000 0.895 243 D CB 1.164 42.167 40.800 0.340 0.000 1.046 243 D HN 0.564 nan 8.370 nan 0.000 0.498 244 V N 3.447 123.418 119.914 0.096 0.000 2.515 244 V HA -0.210 3.910 4.120 -0.001 0.000 0.250 244 V C 2.009 178.094 176.094 -0.016 0.000 1.058 244 V CA 0.999 63.290 62.300 -0.015 0.000 1.064 244 V CB -1.147 30.654 31.823 -0.037 0.000 0.675 244 V HN 0.546 nan 8.190 nan 0.000 0.461 245 Y N 0.387 120.627 120.300 -0.100 0.000 2.184 245 Y HA -0.068 4.481 4.550 -0.001 0.000 0.290 245 Y C 2.120 177.898 175.900 -0.204 0.000 1.129 245 Y CA 1.548 59.511 58.100 -0.228 0.000 1.144 245 Y CB -0.431 37.802 38.460 -0.378 0.000 0.995 245 Y HN 0.275 nan 8.280 nan 0.000 0.513 246 W N -0.104 121.258 121.300 0.104 0.000 2.519 246 W HA -0.011 4.648 4.660 -0.001 0.000 0.266 246 W C 2.507 178.987 176.519 -0.065 0.000 1.253 246 W CA 0.786 58.133 57.345 0.003 0.000 1.274 246 W CB -0.284 29.234 29.460 0.098 0.000 1.114 246 W HN 0.161 nan 8.180 nan 0.000 0.596 247 A N 0.256 123.103 122.820 0.045 0.000 1.873 247 A HA -0.062 4.257 4.320 -0.001 0.000 0.215 247 A C 1.323 178.679 177.584 -0.380 0.000 1.186 247 A CA 1.066 52.895 52.037 -0.347 0.000 0.616 247 A CB -1.141 17.564 19.000 -0.492 0.000 0.823 247 A HN -0.069 nan 8.150 nan 0.000 0.442 251 Q N -0.618 119.123 119.800 -0.097 0.000 2.493 251 Q HA -0.155 4.184 4.340 -0.001 0.000 0.260 251 Q C 0.373 176.302 176.000 -0.118 0.000 0.905 251 Q CA 1.292 57.048 55.803 -0.078 0.000 1.140 251 Q CB -1.491 27.245 28.738 -0.003 0.000 1.435 251 Q HN 0.573 nan 8.270 nan 0.000 0.581 252 Q N 0.243 119.893 119.800 -0.250 0.000 2.266 252 Q HA 0.423 4.762 4.340 -0.001 0.000 0.261 252 Q C -0.373 175.518 176.000 -0.181 0.000 0.985 252 Q CA -0.643 55.007 55.803 -0.254 0.000 0.873 252 Q CB 1.422 29.758 28.738 -0.670 0.000 1.306 252 Q HN 0.089 nan 8.270 nan 0.000 0.447 253 D N 2.777 123.143 120.400 -0.058 0.000 2.339 253 D HA 0.146 4.785 4.640 -0.001 0.000 0.241 253 D C -1.573 174.736 176.300 0.014 0.000 1.183 253 D CA -1.975 51.993 54.000 -0.053 0.000 0.859 253 D CB 1.111 41.886 40.800 -0.041 0.000 1.067 253 D HN 0.113 nan 8.370 nan 0.000 0.484 254 P HA -0.132 nan 4.420 nan 0.000 0.220 254 P C 1.524 178.807 177.300 -0.028 0.000 1.148 254 P CA 0.355 63.402 63.100 -0.089 0.000 0.803 254 P CB 0.434 32.026 31.700 -0.180 0.000 0.782 255 V N 0.768 120.655 119.914 -0.045 0.000 2.427 255 V HA -0.204 3.915 4.120 -0.001 0.000 0.248 255 V C 2.714 178.812 176.094 0.006 0.000 1.051 255 V CA 1.865 64.145 62.300 -0.033 0.000 1.048 255 V CB -1.178 30.613 31.823 -0.054 0.000 0.666 255 V HN 0.186 nan 8.190 nan 0.000 0.456 256 E N -1.081 119.122 120.200 0.005 0.000 2.072 256 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 256 E C 0.926 177.503 176.600 -0.039 0.000 0.985 256 E CA 0.651 57.020 56.400 -0.050 0.000 0.801 256 E CB -0.023 29.609 29.700 -0.113 0.000 0.750 256 E HN 0.622 nan 8.360 nan 0.000 0.452 260 N N -0.444 118.227 118.700 -0.050 0.000 2.416 260 N HA 0.012 4.752 4.740 -0.001 0.000 0.177 260 N C -0.334 174.840 175.510 -0.559 0.000 1.036 260 N CA 0.868 53.709 53.050 -0.347 0.000 0.901 260 N CB 0.353 38.519 38.487 -0.536 0.000 0.976 260 N HN 0.151 nan 8.380 nan 0.000 0.444 261 Y N -0.277 120.120 120.300 0.161 0.000 2.477 261 Y HA 0.314 4.863 4.550 -0.001 0.000 0.340 261 Y C -1.854 174.140 175.900 0.156 0.000 0.987 261 Y CA -1.533 56.636 58.100 0.115 0.000 1.127 261 Y CB 1.238 39.717 38.460 0.032 0.000 1.139 261 Y HN -0.000 nan 8.280 nan 0.000 0.637 262 P HA -0.121 nan 4.420 nan 0.000 0.221 262 P C 0.717 178.133 177.300 0.192 0.000 1.150 262 P CA 1.407 64.631 63.100 0.207 0.000 0.800 262 P CB 0.421 32.195 31.700 0.123 0.000 0.787 263 N N -0.797 117.994 118.700 0.151 0.000 2.336 263 N HA -0.005 4.735 4.740 -0.001 0.000 0.189 263 N C 1.377 176.965 175.510 0.130 0.000 1.113 263 N CA 0.224 53.353 53.050 0.131 0.000 0.858 263 N CB -0.275 38.273 38.487 0.102 0.000 0.970 263 N HN 0.021 nan 8.380 nan 0.000 0.471 264 R N -0.113 120.450 120.500 0.106 0.000 2.195 264 R HA 0.209 4.549 4.340 -0.001 0.000 0.197 264 R C -0.215 176.105 176.300 0.032 0.000 0.990 264 R CA 0.018 56.138 56.100 0.034 0.000 1.048 264 R CB -0.472 29.745 30.300 -0.138 0.000 0.997 264 R HN 0.115 nan 8.270 nan 0.000 0.502 265 F N 2.246 122.364 119.950 0.280 0.000 2.462 265 F HA 0.274 4.800 4.527 -0.001 0.000 0.354 265 F C 1.346 177.261 175.800 0.192 0.000 1.192 265 F CA -0.194 57.959 58.000 0.254 0.000 1.173 265 F CB 0.666 39.800 39.000 0.224 0.000 1.402 265 F HN -0.226 nan 8.300 nan 0.000 0.595 266 K N 2.285 122.876 120.400 0.318 0.000 2.352 266 K HA 0.300 4.620 4.320 -0.001 0.000 0.194 266 K C 0.080 176.806 176.600 0.210 0.000 1.038 266 K CA 0.436 56.857 56.287 0.222 0.000 1.023 266 K CB 0.675 33.272 32.500 0.161 0.000 0.840 266 K HN 0.407 nan 8.250 nan 0.000 0.519 267 L N 1.187 122.558 121.223 0.246 0.000 2.350 267 L HA 0.509 4.849 4.340 -0.001 0.000 0.260 267 L C -0.750 176.274 176.870 0.257 0.000 1.015 267 L CA -1.072 53.915 54.840 0.245 0.000 0.821 267 L CB 1.909 44.136 42.059 0.280 0.000 1.370 267 L HN -0.126 nan 8.230 nan 0.000 0.416 268 L N 0.228 121.595 121.223 0.241 0.000 2.333 268 L HA 0.517 4.856 4.340 -0.001 0.000 0.269 268 L C -0.505 176.593 176.870 0.381 0.000 1.010 268 L CA -0.734 54.241 54.840 0.225 0.000 0.818 268 L CB 1.877 43.975 42.059 0.065 0.000 1.306 268 L HN 0.507 nan 8.230 nan 0.000 0.430 269 H N 2.865 122.042 119.070 0.179 0.000 2.517 269 H HA 0.375 4.931 4.556 -0.001 0.000 0.317 269 H C -0.720 174.702 175.328 0.156 0.000 1.080 269 H CA -0.780 55.377 56.048 0.181 0.000 1.301 269 H CB 1.905 31.770 29.762 0.172 0.000 1.425 269 H HN 0.190 nan 8.280 nan 0.000 0.471 270 I N 4.681 125.352 120.570 0.169 0.000 2.307 270 I HA 0.197 4.367 4.170 -0.001 0.000 0.289 270 I C 0.045 176.198 176.117 0.061 0.000 1.021 270 I CA -0.023 61.345 61.300 0.112 0.000 1.224 270 I CB 0.849 38.849 38.000 -0.000 0.000 1.376 270 I HN 0.495 nan 8.210 nan 0.000 0.470 271 K N 4.767 125.237 120.400 0.116 0.000 2.502 271 K HA 0.515 4.834 4.320 -0.001 0.000 0.257 271 K C -1.514 175.056 176.600 -0.051 0.000 0.938 271 K CA -0.486 55.765 56.287 -0.060 0.000 0.819 271 K CB 2.829 35.241 32.500 -0.146 0.000 1.333 271 K HN 0.478 nan 8.250 nan 0.000 0.434 272 D N 0.345 120.567 120.400 -0.296 0.000 2.867 272 D HA 0.265 4.904 4.640 -0.001 0.000 0.308 272 D C 0.474 176.457 176.300 -0.528 0.000 1.202 272 D CA -0.365 53.519 54.000 -0.194 0.000 1.035 272 D CB 1.732 42.576 40.800 0.073 0.000 1.427 272 D HN 0.426 nan 8.370 nan 0.000 0.570 273 R N -0.448 119.974 120.500 -0.130 0.000 2.081 273 R HA -0.010 4.329 4.340 -0.001 0.000 0.235 273 R C 0.939 177.276 176.300 0.061 0.000 1.131 273 R CA 1.909 57.984 56.100 -0.041 0.000 0.960 273 R CB -0.301 30.065 30.300 0.110 0.000 0.856 273 R HN 0.513 nan 8.270 nan 0.000 0.436 274 W N -1.810 119.409 121.300 -0.136 0.000 4.484 274 W HA 0.381 5.040 4.660 -0.001 0.000 0.242 274 W C -0.633 175.828 176.519 -0.097 0.000 3.471 274 W CA -0.445 56.836 57.345 -0.106 0.000 1.139 274 W CB 0.084 29.509 29.460 -0.058 0.000 2.115 274 W HN -0.232 nan 8.180 nan 0.000 0.350 275 I N 4.601 125.120 120.570 -0.085 0.000 2.618 275 I HA -0.027 4.142 4.170 -0.001 0.000 0.284 275 I C 0.391 176.385 176.117 -0.206 0.000 1.146 275 I CA -0.177 60.967 61.300 -0.261 0.000 1.425 275 I CB 0.126 38.046 38.000 -0.133 0.000 1.383 275 I HN -0.065 nan 8.210 nan 0.000 0.562 276 I N 6.404 126.810 120.570 -0.273 0.000 2.742 276 I HA -0.005 4.165 4.170 -0.001 0.000 0.287 276 I C 1.416 177.144 176.117 -0.648 0.000 1.186 276 I CA 0.733 61.822 61.300 -0.351 0.000 1.417 276 I CB -0.711 37.072 38.000 -0.362 0.000 1.377 276 I HN 0.982 nan 8.210 nan 0.000 0.556 277 G N 5.313 113.830 108.800 -0.471 0.000 2.143 277 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.249 277 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.249 277 G C 0.360 175.081 174.900 -0.298 0.000 0.981 277 G CA 0.105 44.828 45.100 -0.627 0.000 0.665 277 G HN 0.577 nan 8.290 nan 0.000 0.528 278 D N 0.269 120.581 120.400 -0.147 0.000 2.501 278 D HA 0.424 5.063 4.640 -0.001 0.000 0.226 278 D C 0.954 177.269 176.300 0.025 0.000 1.198 278 D CA 0.816 54.793 54.000 -0.039 0.000 0.830 278 D CB 0.403 41.197 40.800 -0.009 0.000 1.014 278 D HN 0.650 nan 8.370 nan 0.000 0.496 279 S N -2.223 113.498 115.700 0.035 0.000 2.740 279 S HA 0.820 5.289 4.470 -0.001 0.000 0.300 279 S C 0.610 175.231 174.600 0.035 0.000 1.147 279 S CA -0.733 57.496 58.200 0.049 0.000 0.871 279 S CB 1.544 64.786 63.200 0.071 0.000 1.173 279 S HN -0.025 nan 8.310 nan 0.000 0.510 284 F N 1.485 121.429 119.950 -0.011 0.000 2.216 284 F HA 0.125 4.651 4.527 -0.001 0.000 0.300 284 F C -0.559 175.170 175.800 -0.118 0.000 1.085 284 F CA 0.744 58.814 58.000 0.117 0.000 1.326 284 F CB -1.076 38.200 39.000 0.460 0.000 1.027 284 F HN 0.379 nan 8.300 nan 0.000 0.497 285 P HA -0.131 nan 4.420 nan 0.000 0.215 285 P C 1.229 178.407 177.300 -0.204 0.000 1.153 285 P CA 1.506 64.103 63.100 -0.838 0.000 0.853 285 P CB 0.027 31.252 31.700 -0.791 0.000 0.788 286 N N -0.906 117.708 118.700 -0.143 0.000 2.216 286 N HA -0.038 4.701 4.740 -0.001 0.000 0.183 286 N C 1.775 177.254 175.510 -0.051 0.000 1.017 286 N CA 0.884 53.890 53.050 -0.073 0.000 0.861 286 N CB -0.752 37.682 38.487 -0.089 0.000 0.986 286 N HN 0.168 nan 8.380 nan 0.000 0.428 287 I N -0.080 120.446 120.570 -0.074 0.000 2.179 287 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 287 I C 1.625 177.622 176.117 -0.199 0.000 1.088 287 I CA 1.130 62.345 61.300 -0.141 0.000 1.357 287 I CB -0.226 37.669 38.000 -0.175 0.000 1.051 287 I HN -0.034 nan 8.210 nan 0.000 0.409 288 F N 0.953 120.887 119.950 -0.026 0.000 2.146 288 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 288 F C 2.559 178.290 175.800 -0.115 0.000 1.096 288 F CA 1.464 59.392 58.000 -0.119 0.000 1.275 288 F CB -0.437 38.653 39.000 0.150 0.000 1.008 288 F HN -0.081 nan 8.300 nan 0.000 0.480 289 K N 0.548 121.073 120.400 0.208 0.000 2.044 289 K HA -0.285 4.034 4.320 -0.001 0.000 0.210 289 K C 2.223 178.884 176.600 0.102 0.000 1.049 289 K CA 1.793 58.195 56.287 0.192 0.000 0.927 289 K CB -0.116 32.459 32.500 0.125 0.000 0.713 289 K HN -0.035 nan 8.250 nan 0.000 0.443 290 K N 0.560 120.970 120.400 0.018 0.000 2.103 290 K HA 0.004 4.323 4.320 -0.001 0.000 0.204 290 K C 1.724 178.314 176.600 -0.017 0.000 1.052 290 K CA 1.380 57.672 56.287 0.007 0.000 0.945 290 K CB -0.394 32.096 32.500 -0.017 0.000 0.722 290 K HN 0.268 nan 8.250 nan 0.000 0.443 291 A N -0.190 122.545 122.820 -0.142 0.000 1.883 291 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 291 A C 1.961 179.473 177.584 -0.119 0.000 1.186 291 A CA 1.712 53.621 52.037 -0.214 0.000 0.624 291 A CB -0.964 17.741 19.000 -0.492 0.000 0.822 291 A HN 0.406 nan 8.150 nan 0.000 0.444 292 Y N 0.175 120.552 120.300 0.128 0.000 2.293 292 Y HA -0.080 4.470 4.550 -0.001 0.000 0.291 292 Y C 2.360 178.318 175.900 0.097 0.000 1.137 292 Y CA 0.991 59.165 58.100 0.123 0.000 1.202 292 Y CB -0.678 37.862 38.460 0.133 0.000 0.990 292 Y HN 0.446 nan 8.280 nan 0.000 0.537 293 E N 0.358 120.682 120.200 0.207 0.000 2.058 293 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 293 E C 2.041 178.716 176.600 0.125 0.000 0.997 293 E CA 1.780 58.266 56.400 0.142 0.000 0.801 293 E CB -0.375 29.386 29.700 0.103 0.000 0.746 293 E HN 0.672 nan 8.360 nan 0.000 0.450 294 I N -3.219 117.422 120.570 0.119 0.000 3.251 294 I HA 0.246 4.415 4.170 -0.001 0.000 0.277 294 I C 1.101 177.301 176.117 0.138 0.000 1.268 294 I CA 0.676 62.051 61.300 0.125 0.000 1.449 294 I CB 0.173 38.258 38.000 0.143 0.000 1.083 294 I HN 0.112 nan 8.210 nan 0.000 0.464 295 G N 3.282 112.175 108.800 0.155 0.000 2.255 295 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.239 295 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.239 295 G C 0.150 175.149 174.900 0.165 0.000 1.083 295 G CA 0.130 45.329 45.100 0.166 0.000 0.826 295 G HN 0.797 nan 8.290 nan 0.000 0.493 296 I N -2.315 118.352 120.570 0.162 0.000 2.872 296 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 296 I C 1.681 177.899 176.117 0.169 0.000 1.216 296 I CA -0.444 60.950 61.300 0.157 0.000 1.424 296 I CB 0.452 38.522 38.000 0.116 0.000 1.351 296 I HN 0.007 nan 8.210 nan 0.000 0.592 297 L N 4.249 125.561 121.223 0.148 0.000 2.270 297 L HA 0.378 4.717 4.340 -0.001 0.000 0.210 297 L C 1.183 178.112 176.870 0.098 0.000 1.104 297 L CA 0.755 55.669 54.840 0.123 0.000 0.804 297 L CB -0.683 41.441 42.059 0.108 0.000 0.937 297 L HN 1.049 nan 8.230 nan 0.000 0.450 298 G N -1.315 107.546 108.800 0.101 0.000 2.315 298 G HA2 0.336 4.295 3.960 -0.001 0.000 0.294 298 G HA3 0.336 4.295 3.960 -0.001 0.000 0.294 298 G C -2.202 172.714 174.900 0.025 0.000 1.300 298 G CA -0.352 44.752 45.100 0.006 0.000 0.843 298 G HN -0.022 nan 8.290 nan 0.000 0.527 299 Y N -1.723 118.418 120.300 -0.266 0.000 2.597 299 Y HA 0.832 5.381 4.550 -0.001 0.000 0.340 299 Y C -1.972 173.584 175.900 -0.573 0.000 1.097 299 Y CA -2.092 55.858 58.100 -0.251 0.000 1.037 299 Y CB 1.410 39.836 38.460 -0.056 0.000 1.305 299 Y HN 0.637 nan 8.280 nan 0.000 0.463 300 Y N 1.383 121.760 120.300 0.128 0.000 2.361 300 Y HA 0.582 5.131 4.550 -0.001 0.000 0.337 300 Y C -0.378 175.442 175.900 -0.133 0.000 0.965 300 Y CA -1.468 56.580 58.100 -0.086 0.000 1.091 300 Y CB 2.068 40.388 38.460 -0.233 0.000 1.182 300 Y HN 0.597 nan 8.280 nan 0.000 0.450 301 V N 3.087 123.060 119.914 0.099 0.000 2.715 301 V HA 0.153 4.272 4.120 -0.001 0.000 0.299 301 V C -0.049 175.947 176.094 -0.162 0.000 1.054 301 V CA -0.138 62.172 62.300 0.017 0.000 1.077 301 V CB 1.238 33.146 31.823 0.142 0.000 0.972 301 V HN 0.812 nan 8.190 nan 0.000 0.484 302 E N 3.282 123.388 120.200 -0.157 0.000 2.314 302 E HA 0.673 5.022 4.350 -0.001 0.000 0.272 302 E C -2.013 174.526 176.600 -0.102 0.000 0.884 302 E CA -0.759 55.574 56.400 -0.113 0.000 0.753 302 E CB 1.858 31.555 29.700 -0.005 0.000 1.213 302 E HN 0.460 nan 8.360 nan 0.000 0.432 303 L N 2.701 123.862 121.223 -0.102 0.000 2.386 303 L HA 0.392 4.731 4.340 -0.001 0.000 0.271 303 L C -0.084 176.816 176.870 0.050 0.000 0.993 303 L CA -0.478 54.294 54.840 -0.113 0.000 0.819 303 L CB 1.857 43.725 42.059 -0.318 0.000 1.294 303 L HN 0.608 nan 8.230 nan 0.000 0.414 304 E N 0.590 120.878 120.200 0.147 0.000 2.391 304 E HA 0.376 4.725 4.350 -0.001 0.000 0.255 304 E C 0.216 176.987 176.600 0.284 0.000 1.187 304 E CA -0.211 56.325 56.400 0.227 0.000 0.941 304 E CB 0.522 30.366 29.700 0.239 0.000 1.010 304 E HN 0.789 nan 8.360 nan 0.000 0.458 305 G N 1.110 110.023 108.800 0.187 0.000 2.380 305 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.242 305 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.242 305 G C -0.290 174.636 174.900 0.044 0.000 1.298 305 G CA -0.345 44.837 45.100 0.136 0.000 0.878 305 G HN 0.430 nan 8.290 nan 0.000 0.542 306 D N 0.337 120.674 120.400 -0.105 0.000 2.399 306 D HA 0.115 4.754 4.640 -0.001 0.000 0.241 306 D C 1.233 177.315 176.300 -0.364 0.000 1.133 306 D CA 0.126 53.736 54.000 -0.650 0.000 0.890 306 D CB 0.833 41.068 40.800 -0.942 0.000 1.201 306 D HN 0.354 nan 8.370 nan 0.000 0.432 307 K N 1.282 121.450 120.400 -0.387 0.000 2.353 307 K HA 0.131 4.450 4.320 -0.001 0.000 0.195 307 K C 0.498 176.975 176.600 -0.205 0.000 1.031 307 K CA 0.228 56.386 56.287 -0.215 0.000 1.079 307 K CB 0.621 33.032 32.500 -0.148 0.000 0.857 307 K HN 0.259 nan 8.250 nan 0.000 0.535 308 K N 0.187 120.411 120.400 -0.294 0.000 2.618 308 K HA 0.164 4.483 4.320 -0.001 0.000 0.207 308 K C 0.268 176.759 176.600 -0.182 0.000 1.058 308 K CA 0.202 56.361 56.287 -0.213 0.000 1.086 308 K CB 1.364 33.734 32.500 -0.218 0.000 0.827 308 K HN 0.240 nan 8.250 nan 0.000 0.481 309 G N 2.097 110.795 108.800 -0.171 0.000 2.159 309 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.256 309 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.256 309 G C 0.037 174.891 174.900 -0.077 0.000 0.977 309 G CA 0.057 45.097 45.100 -0.100 0.000 0.652 309 G HN 0.311 nan 8.290 nan 0.000 0.531 310 R N 0.374 120.795 120.500 -0.132 0.000 2.553 310 R HA 0.609 4.949 4.340 -0.001 0.000 0.263 310 R C 1.021 177.376 176.300 0.091 0.000 1.066 310 R CA 0.104 56.194 56.100 -0.017 0.000 1.135 310 R CB 0.453 30.739 30.300 -0.024 0.000 1.148 310 R HN 0.344 nan 8.270 nan 0.000 0.558 311 T N -1.011 113.663 114.554 0.201 0.000 2.904 311 T HA 0.037 4.386 4.350 -0.001 0.000 0.290 311 T C 1.053 175.976 174.700 0.371 0.000 1.018 311 T CA -0.844 61.399 62.100 0.237 0.000 1.075 311 T CB 1.226 70.228 68.868 0.223 0.000 0.986 311 T HN 0.361 nan 8.240 nan 0.000 0.523 312 Q N 0.659 120.617 119.800 0.262 0.000 2.124 312 Q HA -0.050 4.290 4.340 -0.001 0.000 0.202 312 Q C 1.759 177.765 176.000 0.010 0.000 0.977 312 Q CA 1.387 57.285 55.803 0.159 0.000 0.850 312 Q CB -0.569 28.166 28.738 -0.005 0.000 0.901 312 Q HN 0.847 nan 8.270 nan 0.000 0.429 313 F N 1.636 121.616 119.950 0.049 0.000 2.126 313 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 313 F C 2.495 178.302 175.800 0.010 0.000 1.096 313 F CA 1.670 59.678 58.000 0.014 0.000 1.255 313 F CB -0.269 38.745 39.000 0.024 0.000 0.997 313 F HN 0.225 nan 8.300 nan 0.000 0.479 314 E N -0.211 120.142 120.200 0.254 0.000 2.058 314 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 314 E C 2.549 179.147 176.600 -0.004 0.000 0.997 314 E CA 1.335 57.839 56.400 0.173 0.000 0.801 314 E CB -0.656 29.196 29.700 0.254 0.000 0.746 314 E HN 0.411 nan 8.360 nan 0.000 0.450 315 G N 0.266 108.911 108.800 -0.258 0.000 2.408 315 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 315 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 315 G C 1.640 176.225 174.900 -0.524 0.000 1.150 315 G CA 0.811 45.331 45.100 -0.967 0.000 0.776 315 G HN 0.243 nan 8.290 nan 0.000 0.542 316 V N 0.510 120.243 119.914 -0.302 0.000 2.379 316 V HA -0.123 3.996 4.120 -0.001 0.000 0.245 316 V C 2.664 178.812 176.094 0.090 0.000 1.044 316 V CA 2.041 64.265 62.300 -0.128 0.000 1.036 316 V CB -0.333 31.358 31.823 -0.220 0.000 0.664 316 V HN 0.453 nan 8.190 nan 0.000 0.453 317 E N -0.090 120.170 120.200 0.099 0.000 2.072 317 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 317 E C 2.296 178.918 176.600 0.036 0.000 0.985 317 E CA 1.096 57.570 56.400 0.124 0.000 0.801 317 E CB -0.117 29.664 29.700 0.135 0.000 0.750 317 E HN 0.533 nan 8.360 nan 0.000 0.452 318 K N 0.398 120.793 120.400 -0.009 0.000 2.148 318 K HA -0.046 4.274 4.320 -0.001 0.000 0.204 318 K C 2.342 178.921 176.600 -0.035 0.000 1.050 318 K CA 0.968 57.242 56.287 -0.021 0.000 0.942 318 K CB 0.036 32.520 32.500 -0.026 0.000 0.724 318 K HN -0.060 nan 8.250 nan 0.000 0.446 319 S N 1.057 116.711 115.700 -0.077 0.000 2.356 319 S HA -0.160 4.309 4.470 -0.001 0.000 0.223 319 S C 2.151 176.743 174.600 -0.013 0.000 1.032 319 S CA 1.282 59.445 58.200 -0.062 0.000 1.005 319 S CB -0.224 62.919 63.200 -0.095 0.000 0.867 319 S HN 0.433 nan 8.310 nan 0.000 0.449 320 A N 1.702 124.494 122.820 -0.048 0.000 1.902 320 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 320 A C 2.373 179.867 177.584 -0.151 0.000 1.181 320 A CA 1.783 53.682 52.037 -0.230 0.000 0.623 320 A CB -1.153 17.599 19.000 -0.413 0.000 0.818 320 A HN 0.522 nan 8.150 nan 0.000 0.443 321 A N -1.530 121.247 122.820 -0.072 0.000 1.933 321 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 321 A C 2.142 179.700 177.584 -0.042 0.000 1.175 321 A CA 1.735 53.739 52.037 -0.055 0.000 0.628 321 A CB -0.800 18.191 19.000 -0.016 0.000 0.814 321 A HN 0.780 nan 8.150 nan 0.000 0.444 322 Y N 0.374 120.594 120.300 -0.133 0.000 2.145 322 Y HA -0.126 4.423 4.550 -0.001 0.000 0.286 322 Y C 1.918 177.682 175.900 -0.227 0.000 1.145 322 Y CA 1.908 59.923 58.100 -0.141 0.000 1.148 322 Y CB -0.257 38.136 38.460 -0.112 0.000 0.981 322 Y HN 0.205 nan 8.280 nan 0.000 0.507 323 L N -0.152 120.944 121.223 -0.212 0.000 2.109 323 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 323 L C 2.541 179.163 176.870 -0.414 0.000 1.086 323 L CA 0.989 55.591 54.840 -0.396 0.000 0.760 323 L CB -0.571 41.373 42.059 -0.192 0.000 0.910 323 L HN 0.261 nan 8.230 nan 0.000 0.437 324 Q N -0.092 119.532 119.800 -0.294 0.000 2.119 324 Q HA -0.124 4.216 4.340 -0.001 0.000 0.201 324 Q C 2.305 178.136 176.000 -0.283 0.000 0.972 324 Q CA 1.673 57.321 55.803 -0.258 0.000 0.847 324 Q CB -0.160 28.457 28.738 -0.201 0.000 0.903 324 Q HN 0.525 nan 8.270 nan 0.000 0.433 325 A N 0.705 123.345 122.820 -0.299 0.000 2.123 325 A HA 0.280 4.600 4.320 -0.001 0.000 0.214 325 A C 1.122 178.461 177.584 -0.408 0.000 1.152 325 A CA 0.512 52.380 52.037 -0.281 0.000 0.728 325 A CB -0.081 18.800 19.000 -0.198 0.000 0.814 325 A HN 0.230 nan 8.150 nan 0.000 0.464 326 A N 1.113 123.538 122.820 -0.660 0.000 2.451 326 A HA 0.479 4.799 4.320 -0.001 0.000 0.266 326 A C -1.014 176.064 177.584 -0.843 0.000 1.119 326 A CA -0.985 50.435 52.037 -1.028 0.000 0.786 326 A CB 0.165 18.105 19.000 -1.766 0.000 1.061 326 A HN 0.249 nan 8.150 nan 0.000 0.503 327 P HA -0.092 nan 4.420 nan 0.000 0.229 327 P C 0.812 177.965 177.300 -0.246 0.000 1.160 327 P CA 0.962 63.874 63.100 -0.313 0.000 0.777 327 P CB -0.117 31.510 31.700 -0.123 0.000 0.814 328 F N -1.490 118.387 119.950 -0.122 0.000 2.780 328 F HA 0.212 4.739 4.527 -0.001 0.000 0.299 328 F C 0.529 176.291 175.800 -0.064 0.000 1.146 328 F CA -0.499 57.476 58.000 -0.043 0.000 1.428 328 F CB -1.211 37.801 39.000 0.019 0.000 1.115 328 F HN -0.385 nan 8.300 nan 0.000 0.583 329 V N 2.726 122.318 119.914 -0.536 0.000 2.407 329 V HA 0.305 4.425 4.120 -0.001 0.000 0.278 329 V C 0.091 176.043 176.094 -0.237 0.000 1.037 329 V CA -0.900 61.111 62.300 -0.482 0.000 0.900 329 V CB 1.107 32.413 31.823 -0.861 0.000 0.983 329 V HN -0.008 nan 8.190 nan 0.000 0.459 330 K N 0.000 120.350 120.400 -0.084 0.000 2.780 330 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 330 K CA 0.000 56.162 56.287 -0.208 0.000 0.838 330 K CB 0.000 32.175 32.500 -0.542 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543