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 3a9g_1_A DATA FIRST_RESID 33 DATA SEQUENCE EWKFKISEVA SDLEVPWSIA PLGGGRYLVT ERPGRLVLIS PSGKKLVASF DATA SEQUENCE DVANVGEAGL LGLALHPEFP KKSWVYLYAS YFAEGGHIRN RVIRGRLDGS DATA SEQUENCE TFKLKEVKTL IDGIPGAYIH NGGRIRFGPD GMLYITTGDA ADPRLAQDLS DATA SEQUENCE SLAGKILRVD EEGRPPADNP FPNSPIWSYG HRNPQGIDWH RASGVMVATE DATA SEQUENCE HGPVGHDEVN IILKGGNYGW PLATGKAGRG EFVDPVIDTG SETWAPSGAS DATA SEQUENCE FVHGDMFPGL RGWLLIACLR GSMLAAVNFG DNMEVRKIST FFKNVFGRLR DATA SEQUENCE DVVIDDDGGI LISTSNRDGR GSLRAGDDKI LKIVSEQH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.724 176.600 0.206 0.000 1.382 33 E CA 0.000 56.485 56.400 0.142 0.000 0.976 33 E CB 0.000 29.749 29.700 0.082 0.000 0.812 34 W N 4.320 125.652 121.300 0.053 0.000 2.308 34 W HA 0.442 5.088 4.660 -0.024 0.000 0.324 34 W C -0.471 176.104 176.519 0.094 0.000 1.387 34 W CA 0.057 57.424 57.345 0.037 0.000 1.250 34 W CB 0.109 29.507 29.460 -0.104 0.000 1.257 34 W HN 0.504 nan 8.180 nan 0.000 0.554 35 K N 7.503 127.826 120.400 -0.129 0.000 2.274 35 K HA 0.781 5.087 4.320 -0.024 0.000 0.262 35 K C -1.644 174.744 176.600 -0.353 0.000 0.961 35 K CA -0.340 55.754 56.287 -0.323 0.000 0.833 35 K CB 0.851 33.281 32.500 -0.116 0.000 1.102 35 K HN 0.667 nan 8.250 nan 0.000 0.436 36 F N -1.786 117.927 119.950 -0.394 0.000 2.713 36 F HA 0.827 5.340 4.527 -0.023 0.000 0.311 36 F C -0.278 175.411 175.800 -0.185 0.000 1.141 36 F CA -1.254 56.557 58.000 -0.314 0.000 0.939 36 F CB 0.900 39.481 39.000 -0.697 0.000 1.325 36 F HN 0.620 nan 8.300 nan 0.000 0.453 37 K N 1.584 122.065 120.400 0.134 0.000 2.324 37 K HA 0.873 5.178 4.320 -0.024 0.000 0.253 37 K C -1.180 175.513 176.600 0.155 0.000 0.932 37 K CA -0.380 55.965 56.287 0.097 0.000 0.799 37 K CB 1.589 34.109 32.500 0.033 0.000 1.154 37 K HN 1.175 nan 8.250 nan 0.000 0.425 38 I N -0.137 120.505 120.570 0.121 0.000 2.418 38 I HA 0.647 4.803 4.170 -0.024 0.000 0.287 38 I C -0.039 176.067 176.117 -0.019 0.000 1.008 38 I CA -0.661 60.651 61.300 0.020 0.000 1.104 38 I CB 1.824 39.794 38.000 -0.050 0.000 1.264 38 I HN 0.577 nan 8.210 nan 0.000 0.438 39 S N 3.558 119.230 115.700 -0.047 0.000 2.664 39 S HA 0.513 4.969 4.470 -0.024 0.000 0.304 39 S C -0.437 174.103 174.600 -0.101 0.000 1.099 39 S CA -0.916 57.255 58.200 -0.049 0.000 1.003 39 S CB 1.885 65.075 63.200 -0.017 0.000 1.092 39 S HN 0.713 nan 8.310 nan 0.000 0.525 40 E N 0.851 121.001 120.200 -0.085 0.000 2.130 40 E HA 0.262 4.598 4.350 -0.024 0.000 0.284 40 E C 0.182 176.731 176.600 -0.084 0.000 1.018 40 E CA -0.469 55.866 56.400 -0.108 0.000 0.817 40 E CB 1.355 31.004 29.700 -0.084 0.000 1.078 40 E HN 0.420 nan 8.360 nan 0.000 0.396 41 V N 2.347 122.189 119.914 -0.120 0.000 2.591 41 V HA 0.002 4.108 4.120 -0.024 0.000 0.249 41 V C 0.523 176.575 176.094 -0.070 0.000 1.053 41 V CA 1.543 63.783 62.300 -0.100 0.000 1.068 41 V CB -0.029 31.656 31.823 -0.230 0.000 0.689 41 V HN 0.750 nan 8.190 nan 0.000 0.462 42 A N -0.873 121.893 122.820 -0.091 0.000 2.608 42 A HA 0.757 5.062 4.320 -0.024 0.000 0.292 42 A C -0.523 177.024 177.584 -0.061 0.000 1.066 42 A CA 0.208 52.211 52.037 -0.057 0.000 0.676 42 A CB 1.677 20.646 19.000 -0.052 0.000 1.277 42 A HN 0.351 nan 8.150 nan 0.000 0.413 43 S N 0.106 115.784 115.700 -0.036 0.000 2.671 43 S HA 0.647 5.102 4.470 -0.024 0.000 0.277 43 S C -0.500 174.091 174.600 -0.014 0.000 1.165 43 S CA 0.219 58.400 58.200 -0.032 0.000 0.822 43 S CB 1.362 64.546 63.200 -0.027 0.000 1.150 43 S HN 2.202 nan 8.310 nan 0.000 0.479 44 D N 0.068 120.462 120.400 -0.009 0.000 2.706 44 D HA -0.211 4.415 4.640 -0.024 0.000 0.230 44 D C -0.482 175.823 176.300 0.008 0.000 1.184 44 D CA 0.616 54.617 54.000 0.002 0.000 0.628 44 D CB -1.938 38.865 40.800 0.006 0.000 1.019 44 D HN 0.544 nan 8.370 nan 0.000 0.415 45 L N -0.386 120.839 121.223 0.004 0.000 2.439 45 L HA 0.306 4.631 4.340 -0.024 0.000 0.261 45 L C 1.158 178.043 176.870 0.025 0.000 1.153 45 L CA -0.301 54.548 54.840 0.016 0.000 0.808 45 L CB 0.772 42.837 42.059 0.010 0.000 1.126 45 L HN 0.071 nan 8.230 nan 0.000 0.460 46 E N 1.362 121.586 120.200 0.040 0.000 2.101 46 E HA 0.316 4.651 4.350 -0.024 0.000 0.260 46 E C -0.849 175.792 176.600 0.068 0.000 0.897 46 E CA -0.562 55.867 56.400 0.048 0.000 0.744 46 E CB 0.747 30.476 29.700 0.049 0.000 1.140 46 E HN 0.420 nan 8.360 nan 0.000 0.419 47 V N 4.341 124.294 119.914 0.064 0.000 6.029 47 V HA -0.169 3.936 4.120 -0.024 0.000 0.242 47 V C -2.207 173.959 176.094 0.120 0.000 0.637 47 V CA 0.492 62.847 62.300 0.091 0.000 0.603 47 V CB -1.587 30.320 31.823 0.140 0.000 0.423 47 V HN 0.762 nan 8.190 nan 0.000 0.520 48 P HA 0.005 nan 4.420 nan 0.000 0.264 48 P C 0.487 177.844 177.300 0.096 0.000 1.229 48 P CA 0.287 63.434 63.100 0.079 0.000 0.780 48 P CB 0.635 32.343 31.700 0.012 0.000 0.808 49 W N 3.714 125.016 121.300 0.002 0.000 2.539 49 W HA 0.103 4.748 4.660 -0.024 0.000 0.281 49 W C 0.613 177.129 176.519 -0.005 0.000 1.220 49 W CA 0.888 58.232 57.345 -0.002 0.000 1.332 49 W CB 0.727 30.188 29.460 0.003 0.000 1.095 49 W HN 0.209 nan 8.180 nan 0.000 0.571 50 S N -0.314 115.556 115.700 0.284 0.000 2.540 50 S HA 0.570 5.026 4.470 -0.024 0.000 0.275 50 S C -1.168 173.509 174.600 0.128 0.000 1.123 50 S CA -0.675 57.649 58.200 0.208 0.000 0.907 50 S CB 0.638 64.022 63.200 0.308 0.000 1.081 50 S HN -0.077 nan 8.310 nan 0.000 0.476 51 I N 2.733 123.356 120.570 0.089 0.000 2.466 51 I HA 0.648 4.804 4.170 -0.024 0.000 0.289 51 I C -0.264 175.923 176.117 0.116 0.000 1.026 51 I CA -0.772 60.577 61.300 0.082 0.000 1.078 51 I CB 1.951 39.960 38.000 0.015 0.000 1.249 51 I HN 0.670 nan 8.210 nan 0.000 0.429 52 A N 7.472 130.376 122.820 0.140 0.000 2.293 52 A HA 0.770 5.075 4.320 -0.024 0.000 0.312 52 A C -2.691 174.999 177.584 0.176 0.000 1.309 52 A CA -1.658 50.460 52.037 0.135 0.000 0.839 52 A CB 0.304 19.355 19.000 0.085 0.000 1.155 52 A HN 0.355 nan 8.150 nan 0.000 0.501 53 P HA 0.161 nan 4.420 nan 0.000 0.267 53 P C 0.453 177.795 177.300 0.071 0.000 1.209 53 P CA 0.074 63.303 63.100 0.213 0.000 0.763 53 P CB 0.682 32.516 31.700 0.222 0.000 0.816 54 L N 2.108 123.303 121.223 -0.047 0.000 2.513 54 L HA 0.315 4.640 4.340 -0.024 0.000 0.222 54 L C 1.030 177.900 176.870 -0.000 0.000 1.096 54 L CA 0.539 55.387 54.840 0.013 0.000 0.857 54 L CB -0.480 41.585 42.059 0.010 0.000 1.026 54 L HN 0.686 nan 8.230 nan 0.000 0.469 55 G N -0.978 107.765 108.800 -0.095 0.000 2.712 55 G HA2 0.172 4.117 3.960 -0.024 0.000 0.686 55 G HA3 0.172 4.117 3.960 -0.024 0.000 0.686 55 G C 0.422 175.256 174.900 -0.110 0.000 1.181 55 G CA -0.552 44.512 45.100 -0.059 0.000 0.762 55 G HN 0.475 nan 8.290 nan 0.000 0.641 56 G N -0.426 108.328 108.800 -0.078 0.000 2.221 56 G HA2 0.391 4.336 3.960 -0.024 0.000 0.265 56 G HA3 0.391 4.336 3.960 -0.024 0.000 0.265 56 G C 2.124 176.953 174.900 -0.119 0.000 1.041 56 G CA 1.097 46.157 45.100 -0.068 0.000 0.807 56 G HN 3.139 nan 8.290 nan 0.000 0.502 57 G N -1.611 107.071 108.800 -0.197 0.000 2.155 57 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.257 57 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.257 57 G C 0.470 175.105 174.900 -0.442 0.000 0.983 57 G CA 0.923 45.889 45.100 -0.224 0.000 0.676 57 G HN 1.069 nan 8.290 nan 0.000 0.528 58 R N -0.530 119.616 120.500 -0.589 0.000 2.407 58 R HA 0.660 4.985 4.340 -0.024 0.000 0.303 58 R C -0.882 174.943 176.300 -0.791 0.000 0.981 58 R CA -0.437 55.365 56.100 -0.497 0.000 0.905 58 R CB 0.942 31.079 30.300 -0.271 0.000 1.099 58 R HN 0.317 nan 8.270 nan 0.000 0.459 59 Y N 1.131 121.416 120.300 -0.025 0.000 2.457 59 Y HA 0.391 4.927 4.550 -0.024 0.000 0.343 59 Y C 0.013 175.909 175.900 -0.007 0.000 0.994 59 Y CA -0.822 57.276 58.100 -0.005 0.000 1.031 59 Y CB 1.785 40.245 38.460 -0.000 0.000 1.246 59 Y HN 0.262 nan 8.280 nan 0.000 0.449 60 L N 3.927 125.241 121.223 0.152 0.000 2.292 60 L HA 0.748 5.073 4.340 -0.024 0.000 0.284 60 L C -0.813 176.137 176.870 0.133 0.000 1.065 60 L CA -0.873 54.038 54.840 0.119 0.000 0.806 60 L CB 1.104 43.217 42.059 0.089 0.000 1.175 60 L HN 0.418 nan 8.230 nan 0.000 0.431 61 V N 0.878 120.864 119.914 0.121 0.000 2.733 61 V HA 0.375 4.481 4.120 -0.024 0.000 0.306 61 V C -0.047 176.123 176.094 0.126 0.000 1.084 61 V CA -0.790 61.577 62.300 0.113 0.000 0.905 61 V CB 2.284 34.156 31.823 0.081 0.000 1.010 61 V HN 0.827 nan 8.190 nan 0.000 0.424 62 T N 0.799 115.439 114.554 0.144 0.000 2.845 62 T HA 0.664 4.999 4.350 -0.024 0.000 0.288 62 T C -0.458 174.337 174.700 0.157 0.000 0.980 62 T CA -0.674 61.516 62.100 0.151 0.000 1.071 62 T CB 1.440 70.392 68.868 0.139 0.000 0.941 62 T HN 0.683 nan 8.240 nan 0.000 0.487 63 E N 1.337 121.619 120.200 0.138 0.000 2.166 63 E HA 0.276 4.612 4.350 -0.024 0.000 0.275 63 E C 0.922 177.594 176.600 0.120 0.000 0.941 63 E CA -0.966 55.512 56.400 0.129 0.000 0.784 63 E CB 1.846 31.605 29.700 0.099 0.000 1.115 63 E HN 0.597 nan 8.360 nan 0.000 0.399 64 R N 3.184 123.765 120.500 0.136 0.000 2.105 64 R HA -0.098 4.228 4.340 -0.024 0.000 0.239 64 R C -0.946 175.377 176.300 0.039 0.000 1.135 64 R CA 1.440 57.589 56.100 0.082 0.000 0.967 64 R CB -0.862 29.532 30.300 0.157 0.000 0.861 64 R HN 0.351 nan 8.270 nan 0.000 0.442 65 P HA -0.034 nan 4.420 nan 0.000 0.226 65 P C 0.096 177.435 177.300 0.064 0.000 1.146 65 P CA 1.846 64.976 63.100 0.050 0.000 0.773 65 P CB 0.021 31.755 31.700 0.056 0.000 0.772 66 G N -0.754 108.101 108.800 0.092 0.000 2.245 66 G HA2 -0.105 3.841 3.960 -0.024 0.000 0.116 66 G HA3 -0.105 3.841 3.960 -0.024 0.000 0.116 66 G C -0.294 174.741 174.900 0.224 0.000 1.054 66 G CA -0.715 44.481 45.100 0.161 0.000 0.728 66 G HN 0.474 nan 8.290 nan 0.000 0.483 67 R N -0.215 120.399 120.500 0.189 0.000 2.628 67 R HA 0.794 5.120 4.340 -0.024 0.000 0.288 67 R C -1.078 175.342 176.300 0.200 0.000 0.980 67 R CA -1.231 54.975 56.100 0.177 0.000 0.891 67 R CB 2.105 32.461 30.300 0.093 0.000 1.188 67 R HN 0.158 nan 8.270 nan 0.000 0.450 68 L N 4.355 125.715 121.223 0.228 0.000 2.265 68 L HA 0.425 4.751 4.340 -0.024 0.000 0.289 68 L C -0.465 176.489 176.870 0.140 0.000 1.033 68 L CA -0.901 54.067 54.840 0.213 0.000 0.814 68 L CB 1.596 43.835 42.059 0.300 0.000 1.203 68 L HN 0.687 nan 8.230 nan 0.000 0.423 69 V N 3.428 123.412 119.914 0.117 0.000 2.628 69 V HA 0.510 4.615 4.120 -0.024 0.000 0.306 69 V C -0.647 175.492 176.094 0.076 0.000 1.045 69 V CA -1.023 61.328 62.300 0.085 0.000 0.905 69 V CB 2.035 33.899 31.823 0.068 0.000 0.997 69 V HN 0.674 nan 8.190 nan 0.000 0.436 70 L N 5.131 126.380 121.223 0.042 0.000 2.257 70 L HA 0.632 4.958 4.340 -0.024 0.000 0.290 70 L C -0.433 176.437 176.870 -0.000 0.000 1.044 70 L CA 0.067 54.899 54.840 -0.012 0.000 0.810 70 L CB 0.569 42.552 42.059 -0.127 0.000 1.193 70 L HN 0.700 nan 8.230 nan 0.000 0.425 71 I N 4.876 125.475 120.570 0.048 0.000 2.336 71 I HA 0.452 4.607 4.170 -0.024 0.000 0.292 71 I C -0.022 176.134 176.117 0.064 0.000 0.991 71 I CA 0.004 61.358 61.300 0.089 0.000 1.227 71 I CB 1.376 39.477 38.000 0.168 0.000 1.366 71 I HN 0.792 nan 8.210 nan 0.000 0.466 72 S N 5.235 120.950 115.700 0.025 0.000 2.632 72 S HA 0.575 5.030 4.470 -0.024 0.000 0.289 72 S C -2.283 172.331 174.600 0.024 0.000 1.115 72 S CA -1.353 56.840 58.200 -0.012 0.000 0.889 72 S CB 1.806 64.968 63.200 -0.064 0.000 1.116 72 S HN 0.264 nan 8.310 nan 0.000 0.486 73 P HA -0.101 nan 4.420 nan 0.000 0.216 73 P C 1.836 179.145 177.300 0.014 0.000 1.153 73 P CA 1.693 64.808 63.100 0.025 0.000 0.848 73 P CB -0.146 31.564 31.700 0.016 0.000 0.787 74 S N -1.339 114.363 115.700 0.002 0.000 2.381 74 S HA -0.035 4.420 4.470 -0.024 0.000 0.230 74 S C 1.155 175.757 174.600 0.004 0.000 1.052 74 S CA 1.863 60.064 58.200 0.001 0.000 1.068 74 S CB -0.924 62.273 63.200 -0.006 0.000 0.918 74 S HN 0.369 nan 8.310 nan 0.000 0.448 75 G N -0.168 108.634 108.800 0.004 0.000 2.404 75 G HA2 0.313 4.258 3.960 -0.024 0.000 0.253 75 G HA3 0.313 4.258 3.960 -0.024 0.000 0.253 75 G C -1.730 173.176 174.900 0.009 0.000 1.253 75 G CA -0.541 44.564 45.100 0.009 0.000 0.917 75 G HN 0.364 nan 8.290 nan 0.000 0.480 76 K N 0.837 121.244 120.400 0.011 0.000 2.323 76 K HA 0.545 4.850 4.320 -0.024 0.000 0.259 76 K C -1.192 175.416 176.600 0.013 0.000 0.947 76 K CA -0.673 55.623 56.287 0.015 0.000 0.819 76 K CB 1.446 33.957 32.500 0.019 0.000 1.109 76 K HN 0.396 nan 8.250 nan 0.000 0.429 77 K N 5.619 126.026 120.400 0.012 0.000 2.463 77 K HA 0.254 4.560 4.320 -0.024 0.000 0.255 77 K C -0.865 175.756 176.600 0.036 0.000 0.942 77 K CA -0.622 55.677 56.287 0.019 0.000 0.814 77 K CB 1.235 33.740 32.500 0.008 0.000 1.122 77 K HN 0.699 nan 8.250 nan 0.000 0.425 78 L N 5.829 127.075 121.223 0.038 0.000 2.530 78 L HA 0.015 4.341 4.340 -0.024 0.000 0.273 78 L C 0.994 177.897 176.870 0.054 0.000 1.141 78 L CA -0.166 54.699 54.840 0.042 0.000 0.905 78 L CB 0.835 42.908 42.059 0.025 0.000 1.202 78 L HN 0.511 nan 8.230 nan 0.000 0.473 79 V N 5.014 124.972 119.914 0.074 0.000 2.426 79 V HA 0.181 4.286 4.120 -0.024 0.000 0.242 79 V C 0.762 176.878 176.094 0.036 0.000 1.036 79 V CA 1.199 63.559 62.300 0.101 0.000 1.044 79 V CB 0.009 31.930 31.823 0.163 0.000 0.688 79 V HN 0.844 nan 8.190 nan 0.000 0.462 80 A N -1.079 121.733 122.820 -0.013 0.000 2.574 80 A HA 0.732 5.038 4.320 -0.024 0.000 0.297 80 A C -0.753 176.652 177.584 -0.298 0.000 1.062 80 A CA -0.321 51.587 52.037 -0.217 0.000 0.686 80 A CB 1.775 20.589 19.000 -0.309 0.000 1.285 80 A HN 0.092 nan 8.150 nan 0.000 0.403 81 S N 0.164 115.592 115.700 -0.453 0.000 2.501 81 S HA 0.864 5.319 4.470 -0.024 0.000 0.301 81 S C -1.220 173.017 174.600 -0.605 0.000 1.096 81 S CA -0.156 57.845 58.200 -0.332 0.000 1.063 81 S CB 0.607 63.720 63.200 -0.146 0.000 1.042 81 S HN 0.446 nan 8.310 nan 0.000 0.494 82 F N 0.852 120.808 119.950 0.011 0.000 2.565 82 F HA 0.317 4.831 4.527 -0.023 0.000 0.313 82 F C 0.086 175.887 175.800 0.003 0.000 1.091 82 F CA -1.086 56.914 58.000 0.001 0.000 0.915 82 F CB 1.215 40.209 39.000 -0.010 0.000 1.208 82 F HN 0.375 nan 8.300 nan 0.000 0.453 83 D N 3.178 123.684 120.400 0.177 0.000 2.470 83 D HA 0.292 4.918 4.640 -0.024 0.000 0.226 83 D C -0.535 175.829 176.300 0.106 0.000 1.196 83 D CA 0.067 54.140 54.000 0.121 0.000 0.979 83 D CB 0.220 41.079 40.800 0.099 0.000 1.059 83 D HN 0.346 nan 8.370 nan 0.000 0.515 84 V N 0.509 120.464 119.914 0.068 0.000 2.966 84 V HA 0.803 4.909 4.120 -0.024 0.000 0.317 84 V C 0.359 176.367 176.094 -0.144 0.000 1.070 84 V CA -1.243 61.039 62.300 -0.030 0.000 1.008 84 V CB 1.468 33.263 31.823 -0.047 0.000 1.070 84 V HN 0.397 nan 8.190 nan 0.000 0.457 85 A N 2.276 124.859 122.820 -0.394 0.000 2.544 85 A HA 0.357 4.663 4.320 -0.024 0.000 0.301 85 A C 0.385 177.734 177.584 -0.392 0.000 1.368 85 A CA 0.032 51.588 52.037 -0.802 0.000 1.045 85 A CB -1.391 16.727 19.000 -1.470 0.000 1.129 85 A HN 0.949 nan 8.150 nan 0.000 0.540 86 N N 2.303 120.902 118.700 -0.168 0.000 3.083 86 N HA 0.360 5.085 4.740 -0.024 0.000 0.260 86 N C -1.286 174.180 175.510 -0.073 0.000 1.163 86 N CA 0.096 53.094 53.050 -0.087 0.000 1.060 86 N CB 0.472 38.953 38.487 -0.009 0.000 1.345 86 N HN 0.299 nan 8.380 nan 0.000 0.515 87 V N 1.802 121.607 119.914 -0.182 0.000 2.891 87 V HA 0.680 4.786 4.120 -0.024 0.000 0.304 87 V C 0.932 176.783 176.094 -0.406 0.000 1.171 87 V CA 0.338 62.469 62.300 -0.280 0.000 0.943 87 V CB 1.117 32.745 31.823 -0.325 0.000 1.037 87 V HN 0.779 nan 8.190 nan 0.000 0.427 88 G N 5.340 113.980 108.800 -0.267 0.000 2.685 88 G HA2 -0.318 3.627 3.960 -0.024 0.000 0.329 88 G HA3 -0.318 3.627 3.960 -0.024 0.000 0.329 88 G C 0.508 175.384 174.900 -0.040 0.000 1.271 88 G CA 1.092 46.144 45.100 -0.080 0.000 1.003 88 G HN 0.918 nan 8.290 nan 0.000 0.549 89 E N 1.440 121.626 120.200 -0.023 0.000 2.474 89 E HA 0.498 4.834 4.350 -0.024 0.000 0.195 89 E C 1.151 177.745 176.600 -0.011 0.000 1.039 89 E CA 0.201 56.622 56.400 0.034 0.000 0.881 89 E CB 0.437 30.180 29.700 0.071 0.000 0.970 89 E HN 0.722 nan 8.360 nan 0.000 0.486 90 A N 0.936 123.690 122.820 -0.110 0.000 2.286 90 A HA 0.742 5.047 4.320 -0.024 0.000 0.286 90 A C 0.609 178.088 177.584 -0.176 0.000 1.097 90 A CA 0.389 52.327 52.037 -0.165 0.000 0.821 90 A CB 0.847 19.701 19.000 -0.244 0.000 1.076 90 A HN 0.225 nan 8.150 nan 0.000 0.490 91 G N -0.926 107.752 108.800 -0.203 0.000 2.441 91 G HA2 0.419 4.365 3.960 -0.024 0.000 0.222 91 G HA3 0.419 4.365 3.960 -0.024 0.000 0.222 91 G C -1.544 173.237 174.900 -0.199 0.000 1.254 91 G CA -0.238 44.757 45.100 -0.175 0.000 0.959 91 G HN 1.429 nan 8.290 nan 0.000 0.474 92 L N 1.792 122.919 121.223 -0.161 0.000 2.281 92 L HA 0.751 5.076 4.340 -0.024 0.000 0.285 92 L C 0.402 177.087 176.870 -0.307 0.000 1.074 92 L CA -0.062 54.670 54.840 -0.179 0.000 0.817 92 L CB 0.251 42.271 42.059 -0.065 0.000 1.168 92 L HN 0.602 nan 8.230 nan 0.000 0.434 93 L N 3.301 124.266 121.223 -0.430 0.000 2.806 93 L HA 0.603 4.929 4.340 -0.024 0.000 0.203 93 L C 1.065 177.724 176.870 -0.351 0.000 1.435 93 L CA -0.337 53.917 54.840 -0.976 0.000 2.687 93 L CB -0.906 40.232 42.059 -1.535 0.000 2.525 93 L HN 0.644 nan 8.230 nan 0.000 0.963 94 G N 0.628 109.251 108.800 -0.295 0.000 2.614 94 G HA2 0.372 4.318 3.960 -0.024 0.000 0.239 94 G HA3 0.372 4.318 3.960 -0.024 0.000 0.239 94 G C -1.187 173.772 174.900 0.098 0.000 1.240 94 G CA 0.151 45.284 45.100 0.056 0.000 0.842 94 G HN 0.246 nan 8.290 nan 0.000 0.584 95 L N 0.688 121.999 121.223 0.148 0.000 2.493 95 L HA 0.791 5.116 4.340 -0.024 0.000 0.265 95 L C -0.458 176.515 176.870 0.171 0.000 0.954 95 L CA -0.523 54.407 54.840 0.149 0.000 0.844 95 L CB 1.842 43.987 42.059 0.143 0.000 1.302 95 L HN 1.015 nan 8.230 nan 0.000 0.405 96 A N 5.191 128.144 122.820 0.222 0.000 2.455 96 A HA 0.801 5.107 4.320 -0.024 0.000 0.300 96 A C -1.580 176.234 177.584 0.385 0.000 1.040 96 A CA -0.583 51.620 52.037 0.276 0.000 0.697 96 A CB 1.299 20.430 19.000 0.217 0.000 1.265 96 A HN 0.736 nan 8.150 nan 0.000 0.407 97 L N 2.973 124.356 121.223 0.268 0.000 2.334 97 L HA 0.334 4.660 4.340 -0.024 0.000 0.277 97 L C 0.862 177.902 176.870 0.284 0.000 1.075 97 L CA -0.872 54.069 54.840 0.168 0.000 0.804 97 L CB 0.822 42.752 42.059 -0.213 0.000 1.174 97 L HN 0.807 nan 8.230 nan 0.000 0.438 98 H N 4.167 123.423 119.070 0.310 0.000 3.064 98 H HA -0.033 4.508 4.556 -0.024 0.000 0.329 98 H C -1.760 173.428 175.328 -0.233 0.000 1.020 98 H CA -0.716 55.314 56.048 -0.030 0.000 1.402 98 H CB 1.380 31.350 29.762 0.346 0.000 1.379 98 H HN 0.367 nan 8.280 nan 0.000 0.594 99 P HA -0.142 nan 4.420 nan 0.000 0.218 99 P C 0.590 177.894 177.300 0.007 0.000 1.146 99 P CA 1.382 64.263 63.100 -0.365 0.000 0.813 99 P CB 0.306 31.701 31.700 -0.509 0.000 0.778 100 E N -2.353 118.023 120.200 0.293 0.000 2.444 100 E HA 0.162 4.498 4.350 -0.024 0.000 0.191 100 E C -0.062 176.625 176.600 0.145 0.000 1.041 100 E CA -0.549 55.971 56.400 0.200 0.000 0.883 100 E CB -0.863 28.927 29.700 0.151 0.000 1.024 100 E HN 0.143 nan 8.360 nan 0.000 0.470 101 F N 1.229 121.230 119.950 0.085 0.000 2.518 101 F HA 0.143 4.655 4.527 -0.024 0.000 0.359 101 F C -1.145 174.674 175.800 0.033 0.000 1.118 101 F CA -1.592 56.443 58.000 0.059 0.000 1.287 101 F CB 0.972 40.046 39.000 0.124 0.000 1.132 101 F HN 0.028 nan 8.300 nan 0.000 0.587 102 P HA 0.009 nan 4.420 nan 0.000 0.255 102 P C 0.986 177.931 177.300 -0.593 0.000 1.248 102 P CA 0.529 62.953 63.100 -1.126 0.000 0.807 102 P CB 0.086 31.282 31.700 -0.841 0.000 1.150 103 K N 0.825 121.028 120.400 -0.329 0.000 2.032 103 K HA -0.137 4.169 4.320 -0.024 0.000 0.209 103 K C 0.776 177.184 176.600 -0.321 0.000 1.048 103 K CA 1.213 57.345 56.287 -0.259 0.000 0.927 103 K CB -0.072 32.329 32.500 -0.166 0.000 0.712 103 K HN -0.125 nan 8.250 nan 0.000 0.441 104 K N 0.471 120.670 120.400 -0.335 0.000 2.292 104 K HA 0.108 4.414 4.320 -0.024 0.000 0.270 104 K C -0.506 175.880 176.600 -0.357 0.000 1.062 104 K CA 0.049 56.022 56.287 -0.523 0.000 0.916 104 K CB 1.462 33.494 32.500 -0.780 0.000 1.166 104 K HN -0.134 nan 8.250 nan 0.000 0.458 105 S N 4.889 120.354 115.700 -0.391 0.000 2.859 105 S HA 0.104 4.560 4.470 -0.024 0.000 0.245 105 S C -0.701 174.089 174.600 0.316 0.000 1.008 105 S CA -0.481 57.647 58.200 -0.121 0.000 1.089 105 S CB -0.146 62.932 63.200 -0.205 0.000 0.798 105 S HN 0.449 nan 8.310 nan 0.000 0.477 106 W N 1.148 122.607 121.300 0.265 0.000 2.322 106 W HA 0.459 5.106 4.660 -0.022 0.000 0.307 106 W C -0.043 176.625 176.519 0.249 0.000 1.220 106 W CA -1.260 56.187 57.345 0.170 0.000 1.210 106 W CB 0.341 29.860 29.460 0.100 0.000 1.223 106 W HN -0.153 nan 8.180 nan 0.000 0.511 107 V N 6.473 126.553 119.914 0.278 0.000 2.495 107 V HA 0.486 4.591 4.120 -0.024 0.000 0.298 107 V C -1.435 174.654 176.094 -0.008 0.000 1.031 107 V CA -0.820 61.599 62.300 0.199 0.000 0.871 107 V CB 1.180 33.097 31.823 0.156 0.000 0.988 107 V HN 0.297 nan 8.190 nan 0.000 0.432 108 Y N 6.169 126.571 120.300 0.170 0.000 2.360 108 Y HA 0.754 5.289 4.550 -0.025 0.000 0.337 108 Y C 0.028 175.951 175.900 0.038 0.000 1.039 108 Y CA -0.781 57.373 58.100 0.090 0.000 1.109 108 Y CB 1.727 40.249 38.460 0.104 0.000 1.201 108 Y HN 0.467 nan 8.280 nan 0.000 0.458 109 L N 2.969 124.243 121.223 0.084 0.000 2.388 109 L HA 0.465 4.791 4.340 -0.024 0.000 0.264 109 L C -1.518 175.344 176.870 -0.014 0.000 0.998 109 L CA -1.161 53.669 54.840 -0.017 0.000 0.817 109 L CB 2.258 44.184 42.059 -0.222 0.000 1.338 109 L HN 0.522 nan 8.230 nan 0.000 0.414 110 Y N 1.890 122.095 120.300 -0.157 0.000 2.335 110 Y HA 0.791 5.325 4.550 -0.026 0.000 0.338 110 Y C -0.550 175.197 175.900 -0.255 0.000 0.977 110 Y CA -0.711 57.283 58.100 -0.177 0.000 1.114 110 Y CB 1.674 40.034 38.460 -0.168 0.000 1.182 110 Y HN 0.623 nan 8.280 nan 0.000 0.463 111 A N 3.694 126.351 122.820 -0.272 0.000 2.486 111 A HA 0.707 5.012 4.320 -0.024 0.000 0.300 111 A C -1.105 176.363 177.584 -0.193 0.000 1.048 111 A CA -0.777 51.131 52.037 -0.215 0.000 0.696 111 A CB 1.181 20.021 19.000 -0.267 0.000 1.278 111 A HN 0.635 nan 8.150 nan 0.000 0.405 112 S N 0.689 116.293 115.700 -0.161 0.000 2.584 112 S HA 0.680 5.136 4.470 -0.024 0.000 0.273 112 S C -0.731 173.782 174.600 -0.146 0.000 1.311 112 S CA -0.036 58.047 58.200 -0.195 0.000 1.034 112 S CB 0.401 63.446 63.200 -0.260 0.000 0.939 112 S HN 0.951 nan 8.310 nan 0.000 0.513 113 Y N -1.118 118.999 120.300 -0.304 0.000 2.588 113 Y HA 0.709 5.247 4.550 -0.020 0.000 0.343 113 Y C -1.533 174.193 175.900 -0.290 0.000 1.065 113 Y CA -1.909 56.020 58.100 -0.285 0.000 1.038 113 Y CB 0.413 38.790 38.460 -0.138 0.000 1.297 113 Y HN 0.455 nan 8.280 nan 0.000 0.467 114 F N 2.456 122.442 119.950 0.060 0.000 2.424 114 F HA 0.675 5.184 4.527 -0.029 0.000 0.356 114 F C 0.803 176.660 175.800 0.094 0.000 1.110 114 F CA -0.152 57.845 58.000 -0.004 0.000 1.161 114 F CB 0.929 39.939 39.000 0.015 0.000 1.115 114 F HN 0.845 nan 8.300 nan 0.000 0.507 115 A N 3.026 125.954 122.820 0.180 0.000 2.298 115 A HA 0.314 4.620 4.320 -0.024 0.000 0.302 115 A C -0.042 177.656 177.584 0.190 0.000 1.177 115 A CA -0.739 51.432 52.037 0.223 0.000 0.912 115 A CB 0.264 19.329 19.000 0.109 0.000 1.331 115 A HN 0.721 nan 8.150 nan 0.000 0.504 116 E N -0.851 119.454 120.200 0.175 0.000 2.608 116 E HA 0.249 4.584 4.350 -0.024 0.000 0.259 116 E C 1.191 177.873 176.600 0.138 0.000 0.951 116 E CA 1.283 57.761 56.400 0.130 0.000 0.945 116 E CB -0.046 29.724 29.700 0.116 0.000 0.916 116 E HN 1.416 nan 8.360 nan 0.000 0.477 117 G N 2.873 111.705 108.800 0.053 0.000 2.205 117 G HA2 -0.324 3.622 3.960 -0.024 0.000 0.261 117 G HA3 -0.324 3.622 3.960 -0.024 0.000 0.261 117 G C 0.860 175.583 174.900 -0.295 0.000 0.980 117 G CA 0.332 45.404 45.100 -0.047 0.000 0.632 117 G HN 1.507 nan 8.290 nan 0.000 0.533 118 G N -1.487 107.203 108.800 -0.184 0.000 2.157 118 G HA2 -0.200 3.746 3.960 -0.024 0.000 0.239 118 G HA3 -0.200 3.746 3.960 -0.024 0.000 0.239 118 G C 0.111 174.931 174.900 -0.133 0.000 0.982 118 G CA 0.934 45.910 45.100 -0.206 0.000 0.650 118 G HN 1.416 nan 8.290 nan 0.000 0.527 119 H N -0.329 118.814 119.070 0.123 0.000 2.652 119 H HA 0.547 5.107 4.556 0.007 0.000 0.349 119 H C 0.924 176.301 175.328 0.083 0.000 1.099 119 H CA -0.121 55.992 56.048 0.108 0.000 1.417 119 H CB 0.873 30.662 29.762 0.044 0.000 1.457 119 H HN 0.272 nan 8.280 nan 0.000 0.568 120 I N 3.468 124.138 120.570 0.166 0.000 2.416 120 I HA 0.220 4.376 4.170 -0.024 0.000 0.288 120 I C 0.450 176.443 176.117 -0.206 0.000 1.051 120 I CA 0.266 61.520 61.300 -0.077 0.000 1.375 120 I CB 0.325 38.285 38.000 -0.067 0.000 1.407 120 I HN 0.490 nan 8.210 nan 0.000 0.516 121 R N 4.708 124.891 120.500 -0.529 0.000 2.905 121 R HA 0.571 4.897 4.340 -0.024 0.000 0.260 121 R C -1.031 174.905 176.300 -0.607 0.000 1.086 121 R CA -1.160 54.602 56.100 -0.564 0.000 0.978 121 R CB 1.716 31.630 30.300 -0.643 0.000 1.215 121 R HN 0.515 nan 8.270 nan 0.000 0.480 122 N N 1.054 119.578 118.700 -0.293 0.000 2.265 122 N HA 0.454 5.180 4.740 -0.024 0.000 0.300 122 N C -1.239 174.202 175.510 -0.115 0.000 1.148 122 N CA -0.745 52.164 53.050 -0.235 0.000 0.772 122 N CB 2.760 41.068 38.487 -0.297 0.000 1.434 122 N HN 0.498 nan 8.380 nan 0.000 0.481 123 R N -1.271 119.068 120.500 -0.269 0.000 2.774 123 R HA 0.681 5.006 4.340 -0.024 0.000 0.272 123 R C -1.568 174.484 176.300 -0.413 0.000 1.000 123 R CA -0.874 55.084 56.100 -0.237 0.000 0.906 123 R CB 0.904 31.111 30.300 -0.155 0.000 1.227 123 R HN 0.116 nan 8.270 nan 0.000 0.468 124 V N 3.466 123.229 119.914 -0.252 0.000 2.384 124 V HA 0.459 4.565 4.120 -0.024 0.000 0.287 124 V C 0.319 176.345 176.094 -0.113 0.000 1.020 124 V CA -0.622 61.588 62.300 -0.149 0.000 0.850 124 V CB 1.129 32.929 31.823 -0.038 0.000 0.987 124 V HN 0.726 nan 8.190 nan 0.000 0.436 125 I N 2.335 122.832 120.570 -0.122 0.000 2.910 125 I HA 0.826 4.982 4.170 -0.024 0.000 0.310 125 I C -0.471 175.559 176.117 -0.145 0.000 1.043 125 I CA -1.056 60.161 61.300 -0.138 0.000 1.053 125 I CB 2.198 40.096 38.000 -0.170 0.000 1.242 125 I HN 0.594 nan 8.210 nan 0.000 0.452 126 R N 1.913 122.287 120.500 -0.211 0.000 2.604 126 R HA 0.688 5.014 4.340 -0.024 0.000 0.281 126 R C -1.132 175.030 176.300 -0.231 0.000 1.020 126 R CA -0.478 55.399 56.100 -0.372 0.000 0.899 126 R CB 2.311 32.182 30.300 -0.715 0.000 1.205 126 R HN 1.094 nan 8.270 nan 0.000 0.450 127 G N 2.122 110.851 108.800 -0.119 0.000 2.714 127 G HA2 0.463 4.409 3.960 -0.024 0.000 0.292 127 G HA3 0.463 4.409 3.960 -0.024 0.000 0.292 127 G C -1.283 173.722 174.900 0.175 0.000 1.308 127 G CA -0.735 44.384 45.100 0.032 0.000 0.964 127 G HN 0.419 nan 8.290 nan 0.000 0.484 128 R N 0.294 120.930 120.500 0.226 0.000 2.294 128 R HA 0.334 4.660 4.340 -0.024 0.000 0.319 128 R C -0.648 175.753 176.300 0.169 0.000 0.984 128 R CA -0.596 55.662 56.100 0.264 0.000 0.861 128 R CB 1.406 31.828 30.300 0.203 0.000 1.104 128 R HN 0.335 nan 8.270 nan 0.000 0.451 129 L N 3.598 124.946 121.223 0.207 0.000 2.281 129 L HA 0.133 4.459 4.340 -0.024 0.000 0.285 129 L C -0.006 176.851 176.870 -0.022 0.000 1.074 129 L CA -0.206 54.731 54.840 0.162 0.000 0.817 129 L CB 1.048 43.316 42.059 0.348 0.000 1.168 129 L HN 0.522 nan 8.230 nan 0.000 0.434 130 D N 3.306 123.646 120.400 -0.099 0.000 2.401 130 D HA 0.004 4.630 4.640 -0.024 0.000 0.254 130 D C 0.920 176.924 176.300 -0.493 0.000 1.192 130 D CA 0.347 54.221 54.000 -0.211 0.000 0.885 130 D CB 1.907 42.624 40.800 -0.139 0.000 1.147 130 D HN 0.792 nan 8.370 nan 0.000 0.478 131 G N 2.767 111.300 108.800 -0.445 0.000 2.402 131 G HA2 -0.090 3.856 3.960 -0.024 0.000 0.216 131 G HA3 -0.090 3.856 3.960 -0.024 0.000 0.216 131 G C 0.816 175.355 174.900 -0.601 0.000 1.162 131 G CA 0.970 45.725 45.100 -0.574 0.000 0.777 131 G HN 0.638 nan 8.290 nan 0.000 0.539 132 S N -1.011 114.491 115.700 -0.329 0.000 2.565 132 S HA 0.636 5.092 4.470 -0.024 0.000 0.290 132 S C 0.760 175.281 174.600 -0.132 0.000 1.150 132 S CA 0.481 58.581 58.200 -0.167 0.000 1.058 132 S CB 0.209 63.366 63.200 -0.071 0.000 1.032 132 S HN 1.734 nan 8.310 nan 0.000 0.510 133 T N 1.257 115.822 114.554 0.019 0.000 3.730 133 T HA -0.094 4.241 4.350 -0.024 0.000 0.391 133 T C -0.014 174.737 174.700 0.086 0.000 0.763 133 T CA 0.320 62.459 62.100 0.066 0.000 2.052 133 T CB -2.510 66.368 68.868 0.017 0.000 1.751 133 T HN 0.796 nan 8.240 nan 0.000 0.772 134 F N 0.756 120.728 119.950 0.036 0.000 2.495 134 F HA 0.443 4.955 4.527 -0.025 0.000 0.370 134 F C 1.095 176.924 175.800 0.049 0.000 1.117 134 F CA 1.567 59.600 58.000 0.055 0.000 1.060 134 F CB -0.084 38.957 39.000 0.069 0.000 1.065 134 F HN 0.907 nan 8.300 nan 0.000 0.571 135 K N 3.177 123.636 120.400 0.099 0.000 2.508 135 K HA 0.767 5.073 4.320 -0.024 0.000 0.260 135 K C -1.672 174.967 176.600 0.064 0.000 0.949 135 K CA -0.983 55.352 56.287 0.080 0.000 0.834 135 K CB 1.644 34.167 32.500 0.040 0.000 1.365 135 K HN 0.396 nan 8.250 nan 0.000 0.437 136 L N 1.866 123.131 121.223 0.070 0.000 2.289 136 L HA 0.637 4.962 4.340 -0.024 0.000 0.285 136 L C -0.256 176.648 176.870 0.057 0.000 1.049 136 L CA -0.355 54.538 54.840 0.089 0.000 0.804 136 L CB 1.414 43.548 42.059 0.125 0.000 1.195 136 L HN 0.715 nan 8.230 nan 0.000 0.428 137 K N 2.813 123.253 120.400 0.066 0.000 2.400 137 K HA 0.324 4.630 4.320 -0.024 0.000 0.246 137 K C -0.580 176.058 176.600 0.064 0.000 0.995 137 K CA -0.453 55.863 56.287 0.049 0.000 0.840 137 K CB 1.696 34.214 32.500 0.030 0.000 1.293 137 K HN 0.701 nan 8.250 nan 0.000 0.445 138 E N -0.530 119.697 120.200 0.046 0.000 2.228 138 E HA -0.163 4.172 4.350 -0.024 0.000 0.213 138 E C -0.874 175.743 176.600 0.027 0.000 1.282 138 E CA 0.118 56.543 56.400 0.041 0.000 0.707 138 E CB -2.308 27.427 29.700 0.058 0.000 1.150 138 E HN 0.129 nan 8.360 nan 0.000 0.362 139 V N 1.709 121.641 119.914 0.031 0.000 2.521 139 V HA 0.172 4.277 4.120 -0.024 0.000 0.286 139 V C 0.800 176.883 176.094 -0.017 0.000 1.034 139 V CA 1.266 63.580 62.300 0.024 0.000 1.045 139 V CB 0.557 32.440 31.823 0.100 0.000 0.974 139 V HN 0.496 nan 8.190 nan 0.000 0.480 140 K N 2.239 122.600 120.400 -0.066 0.000 2.477 140 K HA 0.629 4.935 4.320 -0.024 0.000 0.255 140 K C -0.817 175.719 176.600 -0.108 0.000 0.952 140 K CA -0.797 55.441 56.287 -0.081 0.000 0.826 140 K CB 1.796 34.244 32.500 -0.086 0.000 1.331 140 K HN 0.375 nan 8.250 nan 0.000 0.437 141 T N 2.598 117.088 114.554 -0.106 0.000 2.851 141 T HA 0.189 4.524 4.350 -0.024 0.000 0.298 141 T C 1.037 175.677 174.700 -0.101 0.000 0.977 141 T CA -0.481 61.547 62.100 -0.120 0.000 1.126 141 T CB 0.472 69.255 68.868 -0.142 0.000 0.916 141 T HN 0.508 nan 8.240 nan 0.000 0.529 142 L N 2.336 123.505 121.223 -0.090 0.000 2.286 142 L HA 0.429 4.755 4.340 -0.024 0.000 0.203 142 L C 0.424 177.266 176.870 -0.046 0.000 1.068 142 L CA 0.659 55.463 54.840 -0.060 0.000 0.811 142 L CB 0.113 42.157 42.059 -0.025 0.000 0.989 142 L HN 0.509 nan 8.230 nan 0.000 0.467 143 I N -0.671 119.866 120.570 -0.054 0.000 2.569 143 I HA 0.328 4.484 4.170 -0.024 0.000 0.290 143 I C -1.380 174.702 176.117 -0.058 0.000 1.088 143 I CA -0.557 60.718 61.300 -0.041 0.000 1.047 143 I CB 2.531 40.515 38.000 -0.026 0.000 1.237 143 I HN -0.127 nan 8.210 nan 0.000 0.421 144 D N 2.590 122.975 120.400 -0.025 0.000 2.477 144 D HA 0.546 5.171 4.640 -0.024 0.000 0.234 144 D C 0.670 177.013 176.300 0.070 0.000 1.048 144 D CA 0.407 54.411 54.000 0.007 0.000 0.959 144 D CB 2.282 43.075 40.800 -0.010 0.000 1.408 144 D HN 0.784 nan 8.370 nan 0.000 0.496 145 G N 0.928 109.835 108.800 0.179 0.000 2.187 145 G HA2 -0.281 3.665 3.960 -0.024 0.000 0.261 145 G HA3 -0.281 3.665 3.960 -0.024 0.000 0.261 145 G C 0.440 175.370 174.900 0.050 0.000 1.000 145 G CA 0.385 45.562 45.100 0.128 0.000 0.718 145 G HN 0.491 nan 8.290 nan 0.000 0.519 146 I N 1.634 122.223 120.570 0.031 0.000 2.683 146 I HA 0.146 4.302 4.170 -0.024 0.000 0.286 146 I C -1.393 174.721 176.117 -0.005 0.000 1.175 146 I CA -1.585 59.727 61.300 0.020 0.000 1.429 146 I CB 0.534 38.544 38.000 0.017 0.000 1.371 146 I HN -0.066 nan 8.210 nan 0.000 0.569 147 P HA 0.114 nan 4.420 nan 0.000 0.268 147 P C -0.030 177.278 177.300 0.013 0.000 1.208 147 P CA 0.020 63.125 63.100 0.008 0.000 0.777 147 P CB 0.679 32.401 31.700 0.036 0.000 0.875 148 G N -0.250 108.546 108.800 -0.007 0.000 2.727 148 G HA2 0.780 4.725 3.960 -0.024 0.000 0.289 148 G HA3 0.780 4.725 3.960 -0.024 0.000 0.289 148 G C -1.860 173.061 174.900 0.036 0.000 1.418 148 G CA -0.246 44.853 45.100 -0.001 0.000 0.818 148 G HN 0.637 nan 8.290 nan 0.000 0.486 149 A N -1.931 120.916 122.820 0.046 0.000 2.483 149 A HA 0.585 4.891 4.320 -0.024 0.000 0.294 149 A C -0.188 177.468 177.584 0.120 0.000 1.077 149 A CA -0.463 51.645 52.037 0.119 0.000 0.633 149 A CB -0.352 18.706 19.000 0.097 0.000 1.318 149 A HN 0.784 nan 8.150 nan 0.000 0.455 150 Y N 0.097 120.394 120.300 -0.004 0.000 2.333 150 Y HA 0.068 4.602 4.550 -0.027 0.000 0.290 150 Y C 1.119 176.999 175.900 -0.035 0.000 1.144 150 Y CA 2.219 60.315 58.100 -0.007 0.000 1.228 150 Y CB -0.117 38.343 38.460 0.001 0.000 0.985 150 Y HN 0.568 nan 8.280 nan 0.000 0.542 151 I N -4.615 115.987 120.570 0.054 0.000 2.892 151 I HA 0.407 4.563 4.170 -0.024 0.000 0.306 151 I C -0.583 175.511 176.117 -0.040 0.000 1.078 151 I CA -1.181 60.068 61.300 -0.086 0.000 1.032 151 I CB 1.935 39.730 38.000 -0.342 0.000 1.229 151 I HN 0.193 nan 8.210 nan 0.000 0.435 152 H N 2.368 121.448 119.070 0.017 0.000 2.847 152 H HA -0.114 4.427 4.556 -0.026 0.000 0.336 152 H C -0.306 175.050 175.328 0.047 0.000 1.221 152 H CA 0.313 56.372 56.048 0.018 0.000 1.162 152 H CB -1.375 28.405 29.762 0.030 0.000 1.566 152 H HN 0.695 nan 8.280 nan 0.000 0.430 153 N N 0.617 119.408 118.700 0.153 0.000 2.236 153 N HA 0.079 4.805 4.740 -0.024 0.000 0.196 153 N C 1.726 177.283 175.510 0.080 0.000 1.114 153 N CA 0.875 53.998 53.050 0.121 0.000 0.859 153 N CB 1.057 39.592 38.487 0.080 0.000 0.982 153 N HN 0.727 nan 8.380 nan 0.000 0.493 154 G N 1.274 110.107 108.800 0.055 0.000 2.622 154 G HA2 -0.331 3.615 3.960 -0.024 0.000 0.307 154 G HA3 -0.331 3.615 3.960 -0.024 0.000 0.307 154 G C 0.669 175.450 174.900 -0.199 0.000 1.226 154 G CA 0.925 46.010 45.100 -0.026 0.000 0.997 154 G HN 0.802 nan 8.290 nan 0.000 0.551 155 G N -2.020 106.388 108.800 -0.652 0.000 2.192 155 G HA2 0.095 4.040 3.960 -0.024 0.000 0.193 155 G HA3 0.095 4.040 3.960 -0.024 0.000 0.193 155 G C 0.338 174.822 174.900 -0.694 0.000 0.999 155 G CA 0.994 45.255 45.100 -1.397 0.000 0.659 155 G HN 1.440 nan 8.290 nan 0.000 0.503 156 R N 1.459 121.869 120.500 -0.150 0.000 2.298 156 R HA 0.660 4.986 4.340 -0.024 0.000 0.310 156 R C 0.582 176.867 176.300 -0.026 0.000 1.068 156 R CA -0.384 55.760 56.100 0.072 0.000 0.957 156 R CB 0.063 30.419 30.300 0.094 0.000 1.003 156 R HN 0.729 nan 8.270 nan 0.000 0.454 157 I N 0.209 120.797 120.570 0.031 0.000 2.646 157 I HA 0.721 4.877 4.170 -0.024 0.000 0.299 157 I C -0.783 175.364 176.117 0.050 0.000 1.036 157 I CA -1.077 60.238 61.300 0.024 0.000 1.074 157 I CB 2.295 40.309 38.000 0.023 0.000 1.258 157 I HN 0.612 nan 8.210 nan 0.000 0.430 158 R N 4.050 124.570 120.500 0.032 0.000 2.633 158 R HA 0.424 4.750 4.340 -0.024 0.000 0.255 158 R C -2.068 174.276 176.300 0.072 0.000 1.106 158 R CA -0.597 55.582 56.100 0.131 0.000 0.959 158 R CB 1.599 32.071 30.300 0.287 0.000 1.259 158 R HN 0.644 nan 8.270 nan 0.000 0.453 159 F N 1.483 121.455 119.950 0.037 0.000 2.443 159 F HA 0.412 4.925 4.527 -0.022 0.000 0.353 159 F C 1.400 176.937 175.800 -0.439 0.000 1.101 159 F CA 0.862 58.786 58.000 -0.126 0.000 1.226 159 F CB 1.407 40.295 39.000 -0.187 0.000 1.140 159 F HN 0.584 nan 8.300 nan 0.000 0.557 160 G N 2.705 111.143 108.800 -0.603 0.000 2.535 160 G HA2 0.370 4.315 3.960 -0.024 0.000 0.303 160 G HA3 0.370 4.315 3.960 -0.024 0.000 0.303 160 G C -1.998 172.425 174.900 -0.795 0.000 1.237 160 G CA -1.241 42.872 45.100 -1.646 0.000 0.986 160 G HN 0.398 nan 8.290 nan 0.000 0.494 161 P HA -0.047 nan 4.420 nan 0.000 0.221 161 P C 0.913 178.068 177.300 -0.243 0.000 1.145 161 P CA 1.293 64.159 63.100 -0.391 0.000 0.795 161 P CB 0.112 31.625 31.700 -0.312 0.000 0.775 162 D N -1.690 118.568 120.400 -0.237 0.000 2.349 162 D HA 0.079 4.704 4.640 -0.024 0.000 0.224 162 D C 1.461 177.709 176.300 -0.088 0.000 1.029 162 D CA 0.633 54.565 54.000 -0.115 0.000 0.879 162 D CB -0.994 39.765 40.800 -0.068 0.000 0.906 162 D HN 0.224 nan 8.370 nan 0.000 0.528 163 G N -0.312 108.427 108.800 -0.101 0.000 2.179 163 G HA2 -0.262 3.683 3.960 -0.024 0.000 0.260 163 G HA3 -0.262 3.683 3.960 -0.024 0.000 0.260 163 G C 0.130 175.078 174.900 0.079 0.000 0.977 163 G CA 0.430 45.501 45.100 -0.049 0.000 0.641 163 G HN 0.228 nan 8.290 nan 0.000 0.533 164 M N -0.025 119.587 119.600 0.019 0.000 2.314 164 M HA 0.604 5.069 4.480 -0.024 0.000 0.342 164 M C 0.342 176.540 176.300 -0.171 0.000 1.171 164 M CA -1.611 53.633 55.300 -0.094 0.000 1.098 164 M CB 1.136 33.528 32.600 -0.346 0.000 1.559 164 M HN 0.144 nan 8.290 nan 0.000 0.459 165 L N 3.616 124.548 121.223 -0.485 0.000 2.313 165 L HA 0.286 4.612 4.340 -0.024 0.000 0.282 165 L C -1.389 175.197 176.870 -0.472 0.000 1.092 165 L CA 0.266 54.615 54.840 -0.819 0.000 0.831 165 L CB -0.100 41.334 42.059 -1.042 0.000 1.159 165 L HN 0.386 nan 8.230 nan 0.000 0.442 166 Y N 5.452 125.583 120.300 -0.281 0.000 2.387 166 Y HA 0.661 5.197 4.550 -0.025 0.000 0.330 166 Y C -0.098 175.752 175.900 -0.083 0.000 1.133 166 Y CA -0.582 57.456 58.100 -0.105 0.000 1.152 166 Y CB 1.401 39.907 38.460 0.077 0.000 1.215 166 Y HN 0.398 nan 8.280 nan 0.000 0.466 167 I N 1.986 122.617 120.570 0.102 0.000 2.548 167 I HA 0.264 4.420 4.170 -0.024 0.000 0.287 167 I C -0.625 175.534 176.117 0.069 0.000 1.103 167 I CA -0.719 60.625 61.300 0.074 0.000 1.049 167 I CB 2.266 40.332 38.000 0.110 0.000 1.232 167 I HN 0.637 nan 8.210 nan 0.000 0.429 168 T N 1.566 116.111 114.554 -0.016 0.000 2.875 168 T HA 0.745 5.080 4.350 -0.024 0.000 0.284 168 T C -0.112 174.569 174.700 -0.032 0.000 0.995 168 T CA -0.500 61.574 62.100 -0.044 0.000 1.060 168 T CB 1.561 70.367 68.868 -0.103 0.000 0.967 168 T HN 0.677 nan 8.240 nan 0.000 0.476 169 T N -0.038 114.547 114.554 0.051 0.000 2.909 169 T HA 0.759 5.095 4.350 -0.024 0.000 0.299 169 T C 0.291 175.059 174.700 0.114 0.000 1.073 169 T CA -0.608 61.562 62.100 0.118 0.000 0.999 169 T CB 1.528 70.511 68.868 0.192 0.000 1.098 169 T HN 1.013 nan 8.240 nan 0.000 0.477 170 G N 0.683 109.558 108.800 0.126 0.000 2.552 170 G HA2 0.483 4.429 3.960 -0.024 0.000 0.318 170 G HA3 0.483 4.429 3.960 -0.024 0.000 0.318 170 G C 0.386 175.397 174.900 0.186 0.000 1.240 170 G CA -0.443 44.735 45.100 0.129 0.000 1.002 170 G HN 0.845 nan 8.290 nan 0.000 0.493 171 D N -1.566 118.969 120.400 0.224 0.000 2.363 171 D HA 0.181 4.806 4.640 -0.024 0.000 0.226 171 D C 1.522 177.969 176.300 0.244 0.000 1.020 171 D CA 0.764 54.932 54.000 0.280 0.000 0.892 171 D CB -0.211 40.848 40.800 0.431 0.000 0.900 171 D HN 1.036 nan 8.370 nan 0.000 0.531 172 A N -0.422 122.535 122.820 0.229 0.000 2.783 172 A HA -0.011 4.295 4.320 -0.024 0.000 0.292 172 A C 1.525 179.185 177.584 0.126 0.000 1.495 172 A CA 1.393 53.523 52.037 0.155 0.000 0.787 172 A CB -2.186 16.878 19.000 0.108 0.000 1.017 172 A HN 1.608 nan 8.150 nan 0.000 0.516 173 A N -2.009 120.904 122.820 0.156 0.000 2.861 173 A HA -0.171 4.134 4.320 -0.024 0.000 0.261 173 A C 0.370 178.039 177.584 0.141 0.000 1.351 173 A CA 1.824 53.922 52.037 0.102 0.000 0.904 173 A CB -1.733 17.263 19.000 -0.007 0.000 1.076 173 A HN 1.911 nan 8.150 nan 0.000 0.729 174 D N -1.677 118.828 120.400 0.174 0.000 2.441 174 D HA 0.478 5.104 4.640 -0.024 0.000 0.287 174 D C -1.447 174.943 176.300 0.151 0.000 1.198 174 D CA -1.758 52.317 54.000 0.125 0.000 0.894 174 D CB 0.846 41.694 40.800 0.080 0.000 1.070 174 D HN 0.121 nan 8.370 nan 0.000 0.499 175 P HA -0.182 nan 4.420 nan 0.000 0.216 175 P C 1.336 178.602 177.300 -0.057 0.000 1.150 175 P CA 1.240 64.412 63.100 0.120 0.000 0.843 175 P CB 0.115 31.757 31.700 -0.096 0.000 0.787 176 R N 0.016 120.476 120.500 -0.066 0.000 2.159 176 R HA -0.108 4.217 4.340 -0.024 0.000 0.237 176 R C 1.992 178.285 176.300 -0.011 0.000 1.131 176 R CA 1.373 57.431 56.100 -0.070 0.000 0.982 176 R CB -1.684 28.585 30.300 -0.052 0.000 0.868 176 R HN 0.201 nan 8.270 nan 0.000 0.453 177 L N 0.862 122.108 121.223 0.037 0.000 2.191 177 L HA -0.084 4.241 4.340 -0.024 0.000 0.212 177 L C 2.845 179.774 176.870 0.098 0.000 1.103 177 L CA 1.037 55.913 54.840 0.061 0.000 0.769 177 L CB -0.590 41.517 42.059 0.080 0.000 0.908 177 L HN 0.405 nan 8.230 nan 0.000 0.438 178 A N -0.621 122.286 122.820 0.144 0.000 1.933 178 A HA -0.199 4.107 4.320 -0.024 0.000 0.218 178 A C 2.198 179.916 177.584 0.224 0.000 1.175 178 A CA 1.260 53.429 52.037 0.220 0.000 0.628 178 A CB -0.242 18.964 19.000 0.343 0.000 0.814 178 A HN 0.386 nan 8.150 nan 0.000 0.444 179 Q N -0.086 119.799 119.800 0.141 0.000 2.432 179 Q HA -0.011 4.315 4.340 -0.024 0.000 0.205 179 Q C -0.217 175.833 176.000 0.084 0.000 0.945 179 Q CA 0.328 56.252 55.803 0.200 0.000 0.924 179 Q CB -0.082 28.714 28.738 0.095 0.000 1.016 179 Q HN 0.615 nan 8.270 nan 0.000 0.503 180 D N 0.571 120.979 120.400 0.014 0.000 2.339 180 D HA 0.082 4.708 4.640 -0.024 0.000 0.241 180 D C 0.668 176.877 176.300 -0.152 0.000 1.183 180 D CA -0.122 53.838 54.000 -0.066 0.000 0.859 180 D CB 0.803 41.583 40.800 -0.033 0.000 1.067 180 D HN 0.042 nan 8.370 nan 0.000 0.484 181 L N 2.797 123.848 121.223 -0.288 0.000 2.610 181 L HA -0.059 4.267 4.340 -0.024 0.000 0.232 181 L C 1.907 178.630 176.870 -0.245 0.000 1.149 181 L CA 0.365 54.952 54.840 -0.422 0.000 0.872 181 L CB -0.161 41.461 42.059 -0.728 0.000 0.992 181 L HN 0.345 nan 8.230 nan 0.000 0.447 182 S N -3.310 112.304 115.700 -0.144 0.000 2.540 182 S HA 0.088 4.543 4.470 -0.024 0.000 0.218 182 S C 0.719 175.293 174.600 -0.043 0.000 0.977 182 S CA -0.485 57.666 58.200 -0.081 0.000 0.918 182 S CB 0.302 63.466 63.200 -0.061 0.000 0.806 182 S HN 0.179 nan 8.310 nan 0.000 0.496 183 S N 0.689 116.366 115.700 -0.038 0.000 2.472 183 S HA 0.600 5.056 4.470 -0.024 0.000 0.303 183 S C 0.360 174.978 174.600 0.031 0.000 1.099 183 S CA -0.758 57.444 58.200 0.003 0.000 1.077 183 S CB 0.870 64.079 63.200 0.015 0.000 1.031 183 S HN 0.197 nan 8.310 nan 0.000 0.487 184 L N 3.390 124.645 121.223 0.053 0.000 2.599 184 L HA 0.403 4.728 4.340 -0.024 0.000 0.230 184 L C 1.281 178.222 176.870 0.118 0.000 1.141 184 L CA 0.474 55.365 54.840 0.084 0.000 0.877 184 L CB -1.344 40.760 42.059 0.074 0.000 1.009 184 L HN 0.752 nan 8.230 nan 0.000 0.447 185 A N -1.039 121.849 122.820 0.114 0.000 2.363 185 A HA 0.547 4.853 4.320 -0.024 0.000 0.270 185 A C 1.274 178.971 177.584 0.188 0.000 1.121 185 A CA 0.266 52.390 52.037 0.144 0.000 0.800 185 A CB -0.012 19.064 19.000 0.127 0.000 1.052 185 A HN 0.551 nan 8.150 nan 0.000 0.493 186 G N 1.358 110.290 108.800 0.220 0.000 2.225 186 G HA2 -0.157 3.789 3.960 -0.024 0.000 0.264 186 G HA3 -0.157 3.789 3.960 -0.024 0.000 0.264 186 G C -0.068 175.047 174.900 0.360 0.000 1.060 186 G CA 0.511 45.782 45.100 0.283 0.000 0.833 186 G HN 0.713 nan 8.290 nan 0.000 0.498 187 K N -0.770 119.827 120.400 0.328 0.000 2.433 187 K HA 0.750 5.055 4.320 -0.024 0.000 0.252 187 K C -0.012 176.761 176.600 0.288 0.000 1.015 187 K CA -0.998 55.528 56.287 0.399 0.000 0.860 187 K CB 1.934 34.610 32.500 0.294 0.000 1.359 187 K HN 0.175 nan 8.250 nan 0.000 0.452 188 I N 2.135 122.902 120.570 0.328 0.000 2.406 188 I HA 0.239 4.395 4.170 -0.024 0.000 0.290 188 I C -0.736 175.581 176.117 0.333 0.000 0.999 188 I CA -1.073 60.368 61.300 0.235 0.000 1.124 188 I CB 1.221 39.336 38.000 0.192 0.000 1.289 188 I HN 0.088 nan 8.210 nan 0.000 0.441 189 L N 6.413 127.769 121.223 0.222 0.000 2.344 189 L HA 0.586 4.912 4.340 -0.024 0.000 0.272 189 L C -0.023 176.835 176.870 -0.020 0.000 1.035 189 L CA -0.460 54.474 54.840 0.156 0.000 0.807 189 L CB 1.167 43.288 42.059 0.103 0.000 1.237 189 L HN 0.519 nan 8.230 nan 0.000 0.442 190 R N 1.980 122.405 120.500 -0.125 0.000 2.518 190 R HA 0.663 4.989 4.340 -0.024 0.000 0.296 190 R C -1.712 174.407 176.300 -0.301 0.000 1.080 190 R CA -0.288 55.501 56.100 -0.519 0.000 0.922 190 R CB 1.539 31.316 30.300 -0.873 0.000 1.184 190 R HN 0.519 nan 8.270 nan 0.000 0.445 191 V N -0.047 119.683 119.914 -0.307 0.000 3.141 191 V HA 0.610 4.715 4.120 -0.024 0.000 0.312 191 V C -0.151 175.841 176.094 -0.169 0.000 1.157 191 V CA -1.008 61.190 62.300 -0.170 0.000 1.041 191 V CB 1.927 33.691 31.823 -0.098 0.000 1.071 191 V HN 0.788 nan 8.190 nan 0.000 0.441 192 D N 0.497 120.856 120.400 -0.068 0.000 2.440 192 D HA 0.111 4.737 4.640 -0.024 0.000 0.269 192 D C 1.023 177.358 176.300 0.060 0.000 1.249 192 D CA 0.258 54.258 54.000 -0.000 0.000 1.055 192 D CB 0.198 41.023 40.800 0.041 0.000 1.104 192 D HN 0.881 nan 8.370 nan 0.000 0.561 193 E N -1.366 118.948 120.200 0.189 0.000 2.472 193 E HA -0.198 4.138 4.350 -0.024 0.000 0.200 193 E C 0.911 177.661 176.600 0.250 0.000 1.046 193 E CA 0.879 57.494 56.400 0.360 0.000 0.871 193 E CB -0.128 29.936 29.700 0.607 0.000 0.806 193 E HN 0.459 nan 8.360 nan 0.000 0.533 194 E N -0.297 119.972 120.200 0.115 0.000 2.526 194 E HA 0.174 4.510 4.350 -0.024 0.000 0.208 194 E C 0.771 177.378 176.600 0.012 0.000 0.997 194 E CA 0.593 57.003 56.400 0.017 0.000 0.961 194 E CB 0.858 30.572 29.700 0.024 0.000 1.030 194 E HN 0.382 nan 8.360 nan 0.000 0.483 195 G N 1.326 110.142 108.800 0.028 0.000 2.132 195 G HA2 -0.297 3.649 3.960 -0.024 0.000 0.234 195 G HA3 -0.297 3.649 3.960 -0.024 0.000 0.234 195 G C -0.018 174.880 174.900 -0.003 0.000 0.989 195 G CA 0.099 45.200 45.100 0.002 0.000 0.676 195 G HN 0.142 nan 8.290 nan 0.000 0.522 196 R N 0.462 120.964 120.500 0.005 0.000 2.349 196 R HA 0.445 4.771 4.340 -0.024 0.000 0.299 196 R C -2.664 173.640 176.300 0.005 0.000 1.027 196 R CA -1.872 54.234 56.100 0.011 0.000 0.958 196 R CB 1.063 31.376 30.300 0.021 0.000 1.047 196 R HN 0.060 nan 8.270 nan 0.000 0.468 197 P HA 0.109 nan 4.420 nan 0.000 0.271 197 P C -2.358 174.961 177.300 0.032 0.000 1.226 197 P CA -1.236 61.882 63.100 0.030 0.000 0.765 197 P CB 0.155 31.889 31.700 0.058 0.000 0.835 198 P HA 0.045 nan 4.420 nan 0.000 0.272 198 P C 0.708 178.042 177.300 0.056 0.000 1.223 198 P CA -0.054 63.068 63.100 0.036 0.000 0.784 198 P CB 0.485 32.200 31.700 0.026 0.000 0.923 199 A N 2.463 125.313 122.820 0.049 0.000 1.978 199 A HA -0.189 4.117 4.320 -0.024 0.000 0.220 199 A C 1.448 179.065 177.584 0.053 0.000 1.170 199 A CA 2.011 54.077 52.037 0.047 0.000 0.636 199 A CB -1.104 17.919 19.000 0.038 0.000 0.810 199 A HN 0.680 nan 8.150 nan 0.000 0.448 200 D N -0.564 119.878 120.400 0.070 0.000 2.325 200 D HA 0.003 4.628 4.640 -0.024 0.000 0.225 200 D C 0.043 176.421 176.300 0.130 0.000 1.096 200 D CA -0.372 53.677 54.000 0.083 0.000 0.844 200 D CB -1.184 39.670 40.800 0.090 0.000 0.925 200 D HN 0.482 nan 8.370 nan 0.000 0.513 201 N N 1.947 120.737 118.700 0.151 0.000 2.345 201 N HA -0.026 4.699 4.740 -0.024 0.000 0.243 201 N C -1.405 174.095 175.510 -0.017 0.000 1.246 201 N CA -0.816 52.344 53.050 0.185 0.000 0.863 201 N CB 1.073 39.673 38.487 0.189 0.000 1.096 201 N HN 0.054 nan 8.380 nan 0.000 0.446 202 P HA -0.050 nan 4.420 nan 0.000 0.223 202 P C -0.571 176.283 177.300 -0.744 0.000 1.151 202 P CA 1.285 64.017 63.100 -0.613 0.000 0.787 202 P CB 0.229 31.312 31.700 -1.028 0.000 0.788 203 F N -0.082 119.883 119.950 0.026 0.000 2.561 203 F HA 0.485 5.002 4.527 -0.017 0.000 0.321 203 F C -2.228 173.583 175.800 0.018 0.000 1.065 203 F CA -3.353 54.651 58.000 0.007 0.000 0.934 203 F CB 0.004 38.994 39.000 -0.016 0.000 1.215 203 F HN -0.394 nan 8.300 nan 0.000 0.471 204 P HA 0.115 nan 4.420 nan 0.000 0.264 204 P C -0.730 176.627 177.300 0.095 0.000 1.229 204 P CA 0.250 63.415 63.100 0.108 0.000 0.780 204 P CB -0.099 31.651 31.700 0.084 0.000 0.808 205 N N 0.006 118.754 118.700 0.080 0.000 2.714 205 N HA -0.193 4.532 4.740 -0.024 0.000 0.252 205 N C -0.493 175.064 175.510 0.079 0.000 1.014 205 N CA 0.900 53.991 53.050 0.068 0.000 0.735 205 N CB -0.921 37.595 38.487 0.049 0.000 0.924 205 N HN 0.357 nan 8.380 nan 0.000 0.540 206 S N -0.524 115.244 115.700 0.113 0.000 2.521 206 S HA 0.547 5.003 4.470 -0.024 0.000 0.295 206 S C -1.917 172.771 174.600 0.148 0.000 1.098 206 S CA -1.657 56.620 58.200 0.129 0.000 0.999 206 S CB 1.627 64.932 63.200 0.176 0.000 1.034 206 S HN -0.002 nan 8.310 nan 0.000 0.483 207 P HA 0.111 nan 4.420 nan 0.000 0.237 207 P C 0.195 177.613 177.300 0.196 0.000 1.178 207 P CA 0.254 63.425 63.100 0.119 0.000 0.766 207 P CB -0.171 31.574 31.700 0.075 0.000 0.876 208 I N -0.325 120.401 120.570 0.260 0.000 2.618 208 I HA -0.048 4.107 4.170 -0.024 0.000 0.284 208 I C 1.575 178.000 176.117 0.514 0.000 1.146 208 I CA 0.059 61.579 61.300 0.365 0.000 1.425 208 I CB 0.518 38.708 38.000 0.316 0.000 1.383 208 I HN 0.090 nan 8.210 nan 0.000 0.562 209 W N 5.508 126.977 121.300 0.283 0.000 2.922 209 W HA 0.102 4.746 4.660 -0.026 0.000 0.260 209 W C 0.495 177.252 176.519 0.396 0.000 1.088 209 W CA 0.500 58.009 57.345 0.273 0.000 1.694 209 W CB 0.590 30.197 29.460 0.245 0.000 1.064 209 W HN 0.603 nan 8.180 nan 0.000 0.611 210 S N -0.457 115.597 115.700 0.590 0.000 2.661 210 S HA 0.647 5.103 4.470 -0.024 0.000 0.285 210 S C -1.089 173.919 174.600 0.680 0.000 1.138 210 S CA -0.612 57.941 58.200 0.589 0.000 0.855 210 S CB 2.179 65.715 63.200 0.561 0.000 1.136 210 S HN 0.317 nan 8.310 nan 0.000 0.484 211 Y N -2.327 118.173 120.300 0.332 0.000 2.829 211 Y HA 0.808 5.343 4.550 -0.026 0.000 0.322 211 Y C 0.421 176.281 175.900 -0.066 0.000 1.357 211 Y CA -0.721 57.483 58.100 0.174 0.000 1.081 211 Y CB 0.314 38.852 38.460 0.131 0.000 1.339 211 Y HN 1.779 nan 8.280 nan 0.000 0.469 212 G N 1.165 109.969 108.800 0.007 0.000 2.212 212 G HA2 -0.168 3.777 3.960 -0.024 0.000 0.255 212 G HA3 -0.168 3.777 3.960 -0.024 0.000 0.255 212 G C -0.835 174.005 174.900 -0.101 0.000 1.062 212 G CA 0.128 45.177 45.100 -0.086 0.000 0.815 212 G HN 0.953 nan 8.290 nan 0.000 0.497 213 H N -1.187 118.031 119.070 0.246 0.000 2.499 213 H HA 0.481 5.021 4.556 -0.025 0.000 0.340 213 H C 1.104 176.461 175.328 0.049 0.000 1.148 213 H CA -0.221 55.899 56.048 0.119 0.000 1.215 213 H CB 1.843 31.638 29.762 0.056 0.000 1.529 213 H HN 0.279 nan 8.280 nan 0.000 0.510 214 R N 1.184 121.570 120.500 -0.191 0.000 2.051 214 R HA -0.007 4.318 4.340 -0.024 0.000 0.218 214 R C -0.210 175.859 176.300 -0.386 0.000 1.188 214 R CA 0.671 56.363 56.100 -0.680 0.000 0.992 214 R CB 0.434 29.892 30.300 -1.403 0.000 0.883 214 R HN 0.460 nan 8.270 nan 0.000 0.444 215 N N 0.559 119.077 118.700 -0.304 0.000 2.732 215 N HA 0.231 4.956 4.740 -0.024 0.000 0.235 215 N C -2.951 172.556 175.510 -0.006 0.000 1.466 215 N CA -1.644 51.310 53.050 -0.161 0.000 0.751 215 N CB 1.669 39.956 38.487 -0.332 0.000 1.317 215 N HN 0.027 nan 8.380 nan 0.000 0.525 216 P HA 0.266 nan 4.420 nan 0.000 0.281 216 P C -0.499 176.781 177.300 -0.033 0.000 1.252 216 P CA 0.100 63.145 63.100 -0.092 0.000 0.778 216 P CB 1.386 32.939 31.700 -0.245 0.000 0.895 217 Q N 1.071 120.855 119.800 -0.028 0.000 2.086 217 Q HA 0.365 4.690 4.340 -0.024 0.000 0.220 217 Q C 0.070 176.026 176.000 -0.074 0.000 0.792 217 Q CA -0.247 55.570 55.803 0.022 0.000 1.062 217 Q CB 1.227 30.021 28.738 0.092 0.000 1.198 217 Q HN 0.637 nan 8.270 nan 0.000 0.466 218 G N 1.666 110.394 108.800 -0.121 0.000 2.711 218 G HA2 0.596 4.541 3.960 -0.024 0.000 0.288 218 G HA3 0.596 4.541 3.960 -0.024 0.000 0.288 218 G C -1.000 173.779 174.900 -0.200 0.000 1.451 218 G CA -0.439 44.570 45.100 -0.151 0.000 1.186 218 G HN 0.187 nan 8.290 nan 0.000 0.560 219 I N -0.572 119.867 120.570 -0.219 0.000 2.722 219 I HA 0.901 5.057 4.170 -0.024 0.000 0.295 219 I C -1.717 174.169 176.117 -0.385 0.000 1.161 219 I CA -1.004 60.072 61.300 -0.374 0.000 1.032 219 I CB 2.948 40.673 38.000 -0.459 0.000 1.244 219 I HN 0.345 nan 8.210 nan 0.000 0.421 220 D N 3.158 123.237 120.400 -0.534 0.000 2.639 220 D HA 0.459 5.085 4.640 -0.024 0.000 0.271 220 D C -2.159 173.920 176.300 -0.369 0.000 1.254 220 D CA -0.263 53.556 54.000 -0.301 0.000 0.810 220 D CB 2.336 43.147 40.800 0.019 0.000 1.351 220 D HN 0.581 nan 8.370 nan 0.000 0.427 221 W N 1.647 123.055 121.300 0.180 0.000 2.529 221 W HA 0.245 4.890 4.660 -0.025 0.000 0.321 221 W C 0.423 176.954 176.519 0.020 0.000 1.047 221 W CA -0.662 56.746 57.345 0.105 0.000 1.216 221 W CB 1.060 30.496 29.460 -0.040 0.000 1.357 221 W HN 0.370 nan 8.180 nan 0.000 0.489 222 H N 3.764 122.662 119.070 -0.286 0.000 3.046 222 H HA -0.031 4.510 4.556 -0.024 0.000 0.303 222 H C 1.405 176.523 175.328 -0.351 0.000 1.002 222 H CA 1.154 56.639 56.048 -0.939 0.000 1.460 222 H CB 0.894 30.117 29.762 -0.897 0.000 1.493 222 H HN 0.468 nan 8.280 nan 0.000 0.559 223 R N 3.616 123.753 120.500 -0.604 0.000 2.115 223 R HA -0.104 4.221 4.340 -0.024 0.000 0.230 223 R C 1.810 177.985 176.300 -0.208 0.000 1.111 223 R CA 1.426 57.349 56.100 -0.295 0.000 0.976 223 R CB 0.096 30.245 30.300 -0.251 0.000 0.870 223 R HN 0.680 nan 8.270 nan 0.000 0.445 224 A N -0.364 122.305 122.820 -0.251 0.000 1.871 224 A HA -0.049 4.257 4.320 -0.024 0.000 0.211 224 A C 2.009 179.639 177.584 0.076 0.000 1.207 224 A CA 1.180 53.202 52.037 -0.025 0.000 0.620 224 A CB -0.294 18.730 19.000 0.040 0.000 0.860 224 A HN 0.470 nan 8.150 nan 0.000 0.450 225 S N -1.895 113.942 115.700 0.227 0.000 2.478 225 S HA 0.356 4.812 4.470 -0.024 0.000 0.222 225 S C 1.541 176.178 174.600 0.061 0.000 1.008 225 S CA 1.073 59.326 58.200 0.089 0.000 0.928 225 S CB -0.198 62.985 63.200 -0.028 0.000 0.781 225 S HN 1.880 nan 8.310 nan 0.000 0.518 226 G N 0.964 109.812 108.800 0.081 0.000 2.155 226 G HA2 -0.256 3.690 3.960 -0.024 0.000 0.257 226 G HA3 -0.256 3.690 3.960 -0.024 0.000 0.257 226 G C 0.108 175.124 174.900 0.193 0.000 0.983 226 G CA 0.208 45.379 45.100 0.118 0.000 0.676 226 G HN 0.632 nan 8.290 nan 0.000 0.528 227 V N 1.517 121.486 119.914 0.092 0.000 2.585 227 V HA 0.395 4.500 4.120 -0.024 0.000 0.296 227 V C 0.975 177.097 176.094 0.047 0.000 1.035 227 V CA 0.669 62.995 62.300 0.042 0.000 1.084 227 V CB 1.506 33.258 31.823 -0.118 0.000 0.953 227 V HN 0.526 nan 8.190 nan 0.000 0.483 228 M N 6.476 126.081 119.600 0.008 0.000 2.233 228 M HA 0.582 5.047 4.480 -0.024 0.000 0.355 228 M C -1.129 175.017 176.300 -0.257 0.000 1.191 228 M CA -0.034 55.065 55.300 -0.335 0.000 1.101 228 M CB 1.366 33.740 32.600 -0.377 0.000 1.592 228 M HN 0.444 nan 8.290 nan 0.000 0.461 229 V N 3.765 123.478 119.914 -0.334 0.000 2.864 229 V HA 0.959 5.064 4.120 -0.024 0.000 0.314 229 V C -0.696 175.210 176.094 -0.313 0.000 1.073 229 V CA -0.713 61.454 62.300 -0.221 0.000 0.956 229 V CB 1.894 33.659 31.823 -0.096 0.000 1.023 229 V HN 0.986 nan 8.190 nan 0.000 0.435 230 A N 1.586 124.262 122.820 -0.241 0.000 2.486 230 A HA 0.865 5.170 4.320 -0.024 0.000 0.300 230 A C -0.300 177.171 177.584 -0.189 0.000 1.048 230 A CA -0.208 51.673 52.037 -0.260 0.000 0.696 230 A CB 1.990 20.796 19.000 -0.323 0.000 1.278 230 A HN 0.972 nan 8.150 nan 0.000 0.405 231 T N -0.971 113.473 114.554 -0.183 0.000 2.936 231 T HA 0.794 5.129 4.350 -0.024 0.000 0.282 231 T C -0.323 174.270 174.700 -0.178 0.000 1.003 231 T CA -0.453 61.553 62.100 -0.158 0.000 1.005 231 T CB 1.691 70.470 68.868 -0.148 0.000 1.097 231 T HN 0.867 nan 8.240 nan 0.000 0.532 232 E N -0.393 119.692 120.200 -0.192 0.000 2.363 232 E HA 0.194 4.530 4.350 -0.024 0.000 0.281 232 E C -1.289 175.166 176.600 -0.242 0.000 0.953 232 E CA -0.825 55.467 56.400 -0.179 0.000 0.778 232 E CB 1.343 30.975 29.700 -0.112 0.000 1.220 232 E HN 0.816 nan 8.360 nan 0.000 0.431 233 H N 1.763 120.729 119.070 -0.174 0.000 2.646 233 H HA 0.296 4.837 4.556 -0.023 0.000 0.325 233 H C 0.313 175.478 175.328 -0.272 0.000 1.075 233 H CA 0.299 56.239 56.048 -0.181 0.000 1.421 233 H CB 1.448 31.107 29.762 -0.171 0.000 1.461 233 H HN 0.592 nan 8.280 nan 0.000 0.525 234 G N 2.891 111.625 108.800 -0.110 0.000 2.531 234 G HA2 0.217 4.163 3.960 -0.024 0.000 0.313 234 G HA3 0.217 4.163 3.960 -0.024 0.000 0.313 234 G C -2.452 172.371 174.900 -0.128 0.000 1.238 234 G CA -1.546 43.455 45.100 -0.166 0.000 0.994 234 G HN 0.387 nan 8.290 nan 0.000 0.493 235 P HA 0.209 nan 4.420 nan 0.000 0.271 235 P C 1.056 178.408 177.300 0.088 0.000 1.380 235 P CA 0.123 63.238 63.100 0.025 0.000 0.992 235 P CB 0.861 32.647 31.700 0.143 0.000 1.230 236 V N 2.382 122.332 119.914 0.060 0.000 0.635 236 V HA -0.362 3.743 4.120 -0.024 0.000 0.092 236 V C 1.642 177.740 176.094 0.008 0.000 1.463 236 V CA 2.380 64.709 62.300 0.048 0.000 3.271 236 V CB -2.224 29.631 31.823 0.054 0.000 0.530 236 V HN 0.696 nan 8.190 nan 0.000 0.535 237 G N -1.814 106.969 108.800 -0.029 0.000 2.630 237 G HA2 0.488 4.434 3.960 -0.024 0.000 0.223 237 G HA3 0.488 4.434 3.960 -0.024 0.000 0.223 237 G C -0.009 174.792 174.900 -0.166 0.000 1.434 237 G CA 0.281 45.270 45.100 -0.186 0.000 1.057 237 G HN 1.274 nan 8.290 nan 0.000 0.570 238 H N -0.677 118.326 119.070 -0.112 0.000 2.791 238 H HA -0.120 4.422 4.556 -0.024 0.000 0.302 238 H C -0.453 174.772 175.328 -0.171 0.000 1.198 238 H CA 0.549 56.519 56.048 -0.131 0.000 1.145 238 H CB -1.506 28.213 29.762 -0.072 0.000 1.385 238 H HN 0.343 nan 8.280 nan 0.000 0.409 239 D N 1.371 121.658 120.400 -0.188 0.000 2.382 239 D HA 0.201 4.827 4.640 -0.024 0.000 0.240 239 D C 0.776 176.916 176.300 -0.267 0.000 1.146 239 D CA 0.406 54.270 54.000 -0.228 0.000 0.897 239 D CB 0.899 41.538 40.800 -0.267 0.000 1.197 239 D HN 0.504 nan 8.370 nan 0.000 0.432 240 E N -0.247 119.824 120.200 -0.215 0.000 2.340 240 E HA 0.485 4.821 4.350 -0.024 0.000 0.273 240 E C -1.154 175.364 176.600 -0.137 0.000 0.891 240 E CA -0.931 55.373 56.400 -0.159 0.000 0.757 240 E CB 2.490 32.147 29.700 -0.072 0.000 1.231 240 E HN 0.035 nan 8.360 nan 0.000 0.439 241 V N 2.225 122.083 119.914 -0.094 0.000 2.448 241 V HA 0.369 4.474 4.120 -0.024 0.000 0.295 241 V C -0.711 175.392 176.094 0.015 0.000 1.025 241 V CA -0.801 61.481 62.300 -0.030 0.000 0.859 241 V CB 1.424 33.268 31.823 0.035 0.000 0.988 241 V HN 0.629 nan 8.190 nan 0.000 0.431 242 N N 3.436 122.131 118.700 -0.009 0.000 2.314 242 N HA 0.653 5.379 4.740 -0.024 0.000 0.304 242 N C -0.997 174.514 175.510 0.001 0.000 1.073 242 N CA -0.712 52.357 53.050 0.033 0.000 0.822 242 N CB 2.427 40.879 38.487 -0.058 0.000 1.280 242 N HN 0.575 nan 8.380 nan 0.000 0.489 243 I N 2.592 123.210 120.570 0.079 0.000 2.312 243 I HA 0.204 4.360 4.170 -0.024 0.000 0.291 243 I C -0.304 175.882 176.117 0.115 0.000 1.031 243 I CA -0.452 60.871 61.300 0.039 0.000 1.293 243 I CB 0.484 38.500 38.000 0.026 0.000 1.403 243 I HN 0.327 nan 8.210 nan 0.000 0.484 244 I N 7.574 128.162 120.570 0.030 0.000 2.337 244 I HA 0.204 4.360 4.170 -0.024 0.000 0.291 244 I C -0.068 176.202 176.117 0.255 0.000 1.046 244 I CA -0.382 60.979 61.300 0.102 0.000 1.324 244 I CB 0.510 38.527 38.000 0.029 0.000 1.409 244 I HN 0.270 nan 8.210 nan 0.000 0.494 245 L N 5.889 127.295 121.223 0.306 0.000 2.334 245 L HA 0.352 4.678 4.340 -0.024 0.000 0.275 245 L C 0.634 177.464 176.870 -0.068 0.000 1.036 245 L CA -0.863 54.073 54.840 0.160 0.000 0.807 245 L CB 0.727 42.846 42.059 0.100 0.000 1.231 245 L HN 0.527 nan 8.230 nan 0.000 0.438 246 K N 1.509 121.692 120.400 -0.361 0.000 2.440 246 K HA 0.135 4.440 4.320 -0.024 0.000 0.275 246 K C 0.940 177.215 176.600 -0.542 0.000 1.082 246 K CA 1.112 56.789 56.287 -1.017 0.000 1.135 246 K CB -0.178 31.794 32.500 -0.879 0.000 0.864 246 K HN 0.871 nan 8.250 nan 0.000 0.479 247 G N 2.640 111.169 108.800 -0.452 0.000 2.159 247 G HA2 -0.235 3.711 3.960 -0.024 0.000 0.256 247 G HA3 -0.235 3.711 3.960 -0.024 0.000 0.256 247 G C 0.328 175.342 174.900 0.190 0.000 0.977 247 G CA -0.118 44.907 45.100 -0.126 0.000 0.652 247 G HN 0.934 nan 8.290 nan 0.000 0.531 248 G N -0.351 108.533 108.800 0.142 0.000 2.432 248 G HA2 0.443 4.389 3.960 -0.024 0.000 0.257 248 G HA3 0.443 4.389 3.960 -0.024 0.000 0.257 248 G C -0.135 174.709 174.900 -0.093 0.000 1.238 248 G CA 0.100 45.227 45.100 0.046 0.000 0.838 248 G HN 0.423 nan 8.290 nan 0.000 0.547 249 N N 1.003 119.421 118.700 -0.470 0.000 2.437 249 N HA 0.201 4.926 4.740 -0.024 0.000 0.259 249 N C -0.421 174.736 175.510 -0.588 0.000 0.983 249 N CA -0.705 51.884 53.050 -0.768 0.000 0.937 249 N CB 0.920 39.022 38.487 -0.643 0.000 1.122 249 N HN 0.432 nan 8.380 nan 0.000 0.499 250 Y N 1.856 121.927 120.300 -0.381 0.000 2.461 250 Y HA 0.261 4.795 4.550 -0.026 0.000 0.277 250 Y C 1.857 177.635 175.900 -0.202 0.000 1.182 250 Y CA 0.482 58.439 58.100 -0.239 0.000 1.276 250 Y CB 0.298 38.575 38.460 -0.304 0.000 1.087 250 Y HN 0.802 nan 8.280 nan 0.000 0.519 251 G N -1.049 107.605 108.800 -0.243 0.000 2.284 251 G HA2 -0.283 3.663 3.960 -0.024 0.000 0.230 251 G HA3 -0.283 3.663 3.960 -0.024 0.000 0.230 251 G C 0.293 174.925 174.900 -0.447 0.000 1.021 251 G CA -0.127 44.620 45.100 -0.589 0.000 0.619 251 G HN 0.396 nan 8.290 nan 0.000 0.510 252 W N 3.480 124.594 121.300 -0.310 0.000 2.210 252 W HA 0.476 5.121 4.660 -0.025 0.000 0.330 252 W C -1.821 174.602 176.519 -0.160 0.000 1.334 252 W CA -0.881 56.341 57.345 -0.204 0.000 1.227 252 W CB 1.369 30.767 29.460 -0.104 0.000 1.178 252 W HN 0.146 nan 8.180 nan 0.000 0.560 253 P HA -0.000 nan 4.420 nan 0.000 0.263 253 P C 0.918 177.786 177.300 -0.720 0.000 1.448 253 P CA 0.083 62.299 63.100 -1.473 0.000 0.983 253 P CB 0.438 31.130 31.700 -1.681 0.000 1.481 254 L N -0.441 120.449 121.223 -0.556 0.000 2.341 254 L HA 0.298 4.623 4.340 -0.024 0.000 0.214 254 L C 1.165 177.762 176.870 -0.455 0.000 1.115 254 L CA 0.463 55.029 54.840 -0.457 0.000 0.820 254 L CB -0.849 40.925 42.059 -0.475 0.000 0.944 254 L HN -0.023 nan 8.230 nan 0.000 0.452 255 A N -2.236 120.279 122.820 -0.510 0.000 2.574 255 A HA 0.656 4.962 4.320 -0.024 0.000 0.297 255 A C -0.687 176.826 177.584 -0.118 0.000 1.062 255 A CA -0.351 51.492 52.037 -0.323 0.000 0.686 255 A CB 1.453 20.197 19.000 -0.427 0.000 1.285 255 A HN -0.113 nan 8.150 nan 0.000 0.403 256 T N 0.634 115.146 114.554 -0.070 0.000 2.921 256 T HA 0.653 4.988 4.350 -0.024 0.000 0.297 256 T C 0.507 175.134 174.700 -0.122 0.000 1.013 256 T CA 1.401 63.484 62.100 -0.028 0.000 0.990 256 T CB 0.617 69.485 68.868 -0.001 0.000 1.023 256 T HN 2.757 nan 8.240 nan 0.000 0.447 257 G N 4.271 113.048 108.800 -0.038 0.000 2.539 257 G HA2 -0.198 3.748 3.960 -0.024 0.000 0.256 257 G HA3 -0.198 3.748 3.960 -0.024 0.000 0.256 257 G C -0.604 174.296 174.900 0.001 0.000 1.233 257 G CA -0.206 44.895 45.100 0.002 0.000 0.936 257 G HN 0.891 nan 8.290 nan 0.000 0.571 258 K N 1.305 121.711 120.400 0.009 0.000 2.220 258 K HA 0.541 4.847 4.320 -0.024 0.000 0.283 258 K C 1.167 177.771 176.600 0.007 0.000 1.098 258 K CA 0.383 56.677 56.287 0.011 0.000 0.928 258 K CB 0.777 33.283 32.500 0.010 0.000 1.214 258 K HN 0.771 nan 8.250 nan 0.000 0.442 259 A N 2.569 125.400 122.820 0.020 0.000 2.095 259 A HA 0.176 4.481 4.320 -0.024 0.000 0.212 259 A C 1.368 178.976 177.584 0.039 0.000 1.162 259 A CA 0.646 52.702 52.037 0.031 0.000 0.753 259 A CB -0.150 18.891 19.000 0.068 0.000 0.840 259 A HN 0.859 nan 8.150 nan 0.000 0.468 260 G N -0.434 108.385 108.800 0.031 0.000 2.221 260 G HA2 -0.219 3.726 3.960 -0.024 0.000 0.265 260 G HA3 -0.219 3.726 3.960 -0.024 0.000 0.265 260 G C -0.019 174.882 174.900 0.002 0.000 1.041 260 G CA 0.296 45.403 45.100 0.011 0.000 0.807 260 G HN 0.437 nan 8.290 nan 0.000 0.502 261 R N -0.724 119.783 120.500 0.012 0.000 2.637 261 R HA 0.570 4.896 4.340 -0.024 0.000 0.291 261 R C 1.585 177.806 176.300 -0.132 0.000 0.963 261 R CA -0.159 55.910 56.100 -0.052 0.000 0.901 261 R CB 1.219 31.502 30.300 -0.029 0.000 1.160 261 R HN 0.284 nan 8.270 nan 0.000 0.457 262 G N 2.143 110.844 108.800 -0.167 0.000 2.442 262 G HA2 -0.286 3.659 3.960 -0.024 0.000 0.219 262 G HA3 -0.286 3.659 3.960 -0.024 0.000 0.219 262 G C 1.001 175.736 174.900 -0.275 0.000 1.141 262 G CA 0.682 45.674 45.100 -0.180 0.000 0.763 262 G HN 0.666 nan 8.290 nan 0.000 0.554 263 E N -0.090 119.819 120.200 -0.485 0.000 2.347 263 E HA -0.011 4.324 4.350 -0.024 0.000 0.196 263 E C -0.320 175.855 176.600 -0.709 0.000 1.008 263 E CA 0.269 56.262 56.400 -0.678 0.000 0.852 263 E CB -0.208 28.955 29.700 -0.895 0.000 0.783 263 E HN 0.378 nan 8.360 nan 0.000 0.505 264 F N 0.714 120.572 119.950 -0.153 0.000 2.507 264 F HA 0.338 4.851 4.527 -0.024 0.000 0.325 264 F C -0.022 175.623 175.800 -0.258 0.000 1.116 264 F CA -1.754 56.112 58.000 -0.224 0.000 0.930 264 F CB 1.711 40.609 39.000 -0.171 0.000 1.146 264 F HN -0.369 nan 8.300 nan 0.000 0.447 265 V N 3.254 123.014 119.914 -0.257 0.000 2.446 265 V HA 0.074 4.180 4.120 -0.024 0.000 0.276 265 V C 0.034 176.026 176.094 -0.171 0.000 1.030 265 V CA -0.240 61.850 62.300 -0.349 0.000 1.033 265 V CB 0.038 31.397 31.823 -0.773 0.000 0.993 265 V HN 0.564 nan 8.190 nan 0.000 0.477 266 D N 6.910 127.288 120.400 -0.036 0.000 2.339 266 D HA 0.312 4.938 4.640 -0.024 0.000 0.245 266 D C -2.045 174.308 176.300 0.089 0.000 1.115 266 D CA -1.112 52.908 54.000 0.033 0.000 0.917 266 D CB 1.055 41.869 40.800 0.023 0.000 1.192 266 D HN 0.350 nan 8.370 nan 0.000 0.428 267 P HA 0.029 nan 4.420 nan 0.000 0.274 267 P C 0.657 177.991 177.300 0.056 0.000 1.237 267 P CA -0.370 62.783 63.100 0.087 0.000 0.793 267 P CB 1.171 32.896 31.700 0.041 0.000 0.977 268 V N 1.822 121.778 119.914 0.069 0.000 2.788 268 V HA 0.037 4.142 4.120 -0.024 0.000 0.251 268 V C 1.015 177.122 176.094 0.021 0.000 1.068 268 V CA 1.153 63.498 62.300 0.074 0.000 1.090 268 V CB -0.270 31.647 31.823 0.156 0.000 0.710 268 V HN 0.387 nan 8.190 nan 0.000 0.467 269 I N 0.306 120.862 120.570 -0.023 0.000 2.545 269 I HA 0.435 4.590 4.170 -0.024 0.000 0.292 269 I C -1.401 174.619 176.117 -0.161 0.000 1.040 269 I CA -0.528 60.702 61.300 -0.116 0.000 1.068 269 I CB 2.080 39.974 38.000 -0.176 0.000 1.251 269 I HN -0.005 nan 8.210 nan 0.000 0.424 270 D N 3.104 123.396 120.400 -0.180 0.000 2.686 270 D HA 0.176 4.802 4.640 -0.024 0.000 0.249 270 D C 0.655 176.801 176.300 -0.257 0.000 1.260 270 D CA -0.461 53.441 54.000 -0.164 0.000 0.910 270 D CB 1.734 42.511 40.800 -0.038 0.000 1.323 270 D HN 0.604 nan 8.370 nan 0.000 0.561 271 T N 0.882 115.198 114.554 -0.398 0.000 3.160 271 T HA 0.368 4.704 4.350 -0.024 0.000 0.257 271 T C 1.342 175.831 174.700 -0.351 0.000 1.147 271 T CA 0.734 62.538 62.100 -0.495 0.000 1.064 271 T CB -0.357 68.041 68.868 -0.784 0.000 0.949 271 T HN 0.767 nan 8.240 nan 0.000 0.526 272 G N 1.906 110.495 108.800 -0.353 0.000 2.556 272 G HA2 -0.377 3.569 3.960 -0.024 0.000 0.283 272 G HA3 -0.377 3.569 3.960 -0.024 0.000 0.283 272 G C 1.130 175.675 174.900 -0.591 0.000 1.177 272 G CA 1.188 46.049 45.100 -0.398 0.000 0.978 272 G HN 1.285 nan 8.290 nan 0.000 0.554 273 S N 0.533 116.049 115.700 -0.306 0.000 2.603 273 S HA 0.266 4.721 4.470 -0.024 0.000 0.220 273 S C 0.719 175.226 174.600 -0.156 0.000 0.967 273 S CA 1.417 59.486 58.200 -0.219 0.000 0.920 273 S CB 0.206 63.346 63.200 -0.100 0.000 0.773 273 S HN 0.775 nan 8.310 nan 0.000 0.529 274 E N 1.347 121.450 120.200 -0.163 0.000 2.301 274 E HA 0.254 4.590 4.350 -0.024 0.000 0.275 274 E C -1.036 175.515 176.600 -0.082 0.000 1.030 274 E CA -0.245 56.109 56.400 -0.077 0.000 0.852 274 E CB 0.923 30.609 29.700 -0.024 0.000 1.060 274 E HN 0.172 nan 8.360 nan 0.000 0.401 275 T N 5.032 119.601 114.554 0.024 0.000 2.801 275 T HA 0.120 4.455 4.350 -0.024 0.000 0.306 275 T C 0.053 174.891 174.700 0.231 0.000 1.020 275 T CA -0.562 61.578 62.100 0.067 0.000 0.948 275 T CB 0.195 69.099 68.868 0.060 0.000 0.962 275 T HN 0.524 nan 8.240 nan 0.000 0.465 276 W N 2.251 123.511 121.300 -0.067 0.000 2.494 276 W HA 0.365 5.010 4.660 -0.024 0.000 0.286 276 W C 1.459 177.941 176.519 -0.061 0.000 1.218 276 W CA -0.120 57.181 57.345 -0.073 0.000 1.313 276 W CB -0.778 28.618 29.460 -0.106 0.000 1.105 276 W HN 0.848 nan 8.180 nan 0.000 0.561 277 A N 1.174 124.102 122.820 0.181 0.000 2.251 277 A HA -0.191 4.115 4.320 -0.024 0.000 0.283 277 A C -2.239 175.303 177.584 -0.070 0.000 1.415 277 A CA 0.486 52.593 52.037 0.118 0.000 0.742 277 A CB -2.047 17.104 19.000 0.251 0.000 1.151 277 A HN 0.085 nan 8.150 nan 0.000 0.354 278 P HA 0.363 nan 4.420 nan 0.000 0.275 278 P C 0.574 177.670 177.300 -0.341 0.000 1.227 278 P CA 0.354 63.346 63.100 -0.180 0.000 0.781 278 P CB 1.572 33.237 31.700 -0.058 0.000 0.906 279 S N 1.797 117.383 115.700 -0.191 0.000 3.896 279 S HA 0.493 4.949 4.470 -0.024 0.000 0.187 279 S C 0.998 175.482 174.600 -0.193 0.000 1.007 279 S CA -0.194 57.891 58.200 -0.192 0.000 1.499 279 S CB -0.909 62.142 63.200 -0.248 0.000 0.986 279 S HN 0.599 nan 8.310 nan 0.000 0.827 280 G N 0.696 109.362 108.800 -0.223 0.000 2.484 280 G HA2 0.476 4.422 3.960 -0.024 0.000 0.235 280 G HA3 0.476 4.422 3.960 -0.024 0.000 0.235 280 G C -0.527 174.289 174.900 -0.139 0.000 1.282 280 G CA 0.309 45.304 45.100 -0.176 0.000 0.857 280 G HN 0.907 nan 8.290 nan 0.000 0.571 281 A N 0.902 123.646 122.820 -0.128 0.000 2.488 281 A HA 0.781 5.086 4.320 -0.024 0.000 0.298 281 A C -0.346 177.161 177.584 -0.129 0.000 1.044 281 A CA -0.505 51.446 52.037 -0.143 0.000 0.693 281 A CB 1.774 20.666 19.000 -0.181 0.000 1.272 281 A HN 0.988 nan 8.150 nan 0.000 0.402 282 S N 0.611 116.240 115.700 -0.118 0.000 2.540 282 S HA 0.686 5.142 4.470 -0.024 0.000 0.275 282 S C -1.069 173.502 174.600 -0.050 0.000 1.123 282 S CA -0.369 57.811 58.200 -0.034 0.000 0.907 282 S CB 0.779 64.014 63.200 0.059 0.000 1.081 282 S HN 0.492 nan 8.310 nan 0.000 0.476 283 F N 1.945 121.976 119.950 0.135 0.000 2.456 283 F HA 0.250 4.762 4.527 -0.024 0.000 0.358 283 F C 0.582 176.498 175.800 0.193 0.000 1.095 283 F CA -0.400 57.699 58.000 0.165 0.000 1.216 283 F CB 0.485 39.560 39.000 0.125 0.000 1.125 283 F HN 0.196 nan 8.300 nan 0.000 0.549 284 V N 5.226 125.353 119.914 0.357 0.000 2.572 284 V HA 0.144 4.250 4.120 -0.024 0.000 0.291 284 V C 0.267 176.534 176.094 0.289 0.000 1.039 284 V CA -0.004 62.434 62.300 0.230 0.000 1.055 284 V CB -0.027 31.875 31.823 0.131 0.000 0.969 284 V HN 0.841 nan 8.190 nan 0.000 0.482 285 H N 2.276 121.435 119.070 0.148 0.000 2.990 285 H HA 0.750 5.292 4.556 -0.024 0.000 0.336 285 H C -0.037 175.357 175.328 0.110 0.000 1.306 285 H CA -0.212 55.903 56.048 0.112 0.000 1.118 285 H CB 1.733 31.545 29.762 0.083 0.000 1.856 285 H HN 1.131 nan 8.280 nan 0.000 0.538 286 G N 0.538 109.428 108.800 0.150 0.000 2.582 286 G HA2 -0.226 3.720 3.960 -0.024 0.000 0.222 286 G HA3 -0.226 3.720 3.960 -0.024 0.000 0.222 286 G C -0.251 174.680 174.900 0.051 0.000 1.311 286 G CA 0.264 45.407 45.100 0.072 0.000 0.915 286 G HN 0.606 nan 8.290 nan 0.000 0.528 287 D N -0.602 119.809 120.400 0.019 0.000 2.183 287 D HA 0.012 4.638 4.640 -0.024 0.000 0.205 287 D C 2.520 178.788 176.300 -0.053 0.000 0.962 287 D CA 1.384 55.385 54.000 0.003 0.000 0.849 287 D CB -0.063 40.741 40.800 0.005 0.000 0.978 287 D HN 0.301 nan 8.370 nan 0.000 0.488 288 M N -0.218 119.307 119.600 -0.125 0.000 2.080 288 M HA -0.112 4.353 4.480 -0.024 0.000 0.260 288 M C -0.023 175.943 176.300 -0.556 0.000 1.068 288 M CA 1.544 56.614 55.300 -0.382 0.000 1.109 288 M CB -0.046 32.275 32.600 -0.465 0.000 1.342 288 M HN -0.170 nan 8.290 nan 0.000 0.405 289 F N -1.193 118.779 119.950 0.037 0.000 2.564 289 F HA 0.356 4.869 4.527 -0.024 0.000 0.361 289 F C -1.954 173.859 175.800 0.022 0.000 1.161 289 F CA -1.818 56.213 58.000 0.052 0.000 1.198 289 F CB 0.478 39.509 39.000 0.052 0.000 1.424 289 F HN 0.047 nan 8.300 nan 0.000 0.517 290 P HA -0.053 nan 4.420 nan 0.000 0.221 290 P C 1.813 179.186 177.300 0.122 0.000 1.150 290 P CA 0.884 64.056 63.100 0.119 0.000 0.800 290 P CB 0.340 32.092 31.700 0.086 0.000 0.787 291 G N -0.519 108.348 108.800 0.111 0.000 2.534 291 G HA2 -0.117 3.829 3.960 -0.024 0.000 0.217 291 G HA3 -0.117 3.829 3.960 -0.024 0.000 0.217 291 G C 1.196 176.056 174.900 -0.067 0.000 1.128 291 G CA 0.227 45.360 45.100 0.055 0.000 0.784 291 G HN 0.254 nan 8.290 nan 0.000 0.542 292 L N -0.178 120.968 121.223 -0.128 0.000 2.607 292 L HA 0.284 4.609 4.340 -0.024 0.000 0.228 292 L C 1.338 178.282 176.870 0.124 0.000 1.123 292 L CA -0.529 54.096 54.840 -0.358 0.000 0.890 292 L CB 0.133 41.844 42.059 -0.580 0.000 1.103 292 L HN 0.069 nan 8.230 nan 0.000 0.468 293 R N 0.743 121.369 120.500 0.209 0.000 2.502 293 R HA 0.145 4.471 4.340 -0.024 0.000 0.292 293 R C 1.217 177.730 176.300 0.355 0.000 0.998 293 R CA 1.190 57.439 56.100 0.249 0.000 1.056 293 R CB 0.199 30.608 30.300 0.182 0.000 0.939 293 R HN 0.281 nan 8.270 nan 0.000 0.411 294 G N 2.961 111.952 108.800 0.318 0.000 2.184 294 G HA2 -0.271 3.675 3.960 -0.024 0.000 0.264 294 G HA3 -0.271 3.675 3.960 -0.024 0.000 0.264 294 G C -0.524 174.738 174.900 0.603 0.000 0.975 294 G CA 0.217 45.523 45.100 0.342 0.000 0.642 294 G HN 0.589 nan 8.290 nan 0.000 0.536 295 W N 0.030 121.510 121.300 0.301 0.000 2.202 295 W HA 0.687 5.332 4.660 -0.024 0.000 0.332 295 W C 0.715 177.389 176.519 0.259 0.000 1.263 295 W CA -0.728 56.759 57.345 0.236 0.000 1.223 295 W CB 0.550 30.020 29.460 0.018 0.000 1.128 295 W HN 0.044 nan 8.180 nan 0.000 0.573 296 L N 4.442 125.849 121.223 0.306 0.000 2.264 296 L HA 0.320 4.646 4.340 -0.024 0.000 0.289 296 L C -0.947 175.911 176.870 -0.019 0.000 1.044 296 L CA -0.959 53.834 54.840 -0.078 0.000 0.807 296 L CB 0.587 42.555 42.059 -0.151 0.000 1.192 296 L HN 0.122 nan 8.230 nan 0.000 0.425 297 L N 6.375 127.559 121.223 -0.066 0.000 2.289 297 L HA 0.479 4.804 4.340 -0.024 0.000 0.285 297 L C -0.112 176.703 176.870 -0.092 0.000 1.049 297 L CA -0.014 54.789 54.840 -0.061 0.000 0.804 297 L CB 1.394 43.415 42.059 -0.062 0.000 1.195 297 L HN 0.399 nan 8.230 nan 0.000 0.428 298 I N 2.899 123.417 120.570 -0.088 0.000 2.439 298 I HA 0.501 4.657 4.170 -0.024 0.000 0.285 298 I C 0.086 176.137 176.117 -0.110 0.000 1.021 298 I CA -0.708 60.535 61.300 -0.094 0.000 1.091 298 I CB 1.851 39.826 38.000 -0.042 0.000 1.242 298 I HN 0.655 nan 8.210 nan 0.000 0.439 299 A N 5.548 128.306 122.820 -0.104 0.000 2.409 299 A HA 0.506 4.812 4.320 -0.024 0.000 0.262 299 A C -0.397 177.124 177.584 -0.104 0.000 1.113 299 A CA -0.088 51.889 52.037 -0.100 0.000 0.790 299 A CB 0.052 18.983 19.000 -0.115 0.000 1.046 299 A HN 0.811 nan 8.150 nan 0.000 0.496 300 C N 3.272 122.517 119.300 -0.092 0.000 2.379 300 C HA 0.514 4.959 4.460 -0.024 0.000 0.323 300 C C 1.562 176.535 174.990 -0.029 0.000 1.262 300 C CA -0.502 58.475 59.018 -0.068 0.000 1.581 300 C CB 0.419 28.081 27.740 -0.130 0.000 2.221 300 C HN 0.965 nan 8.230 nan 0.000 0.497 301 L N 1.894 123.124 121.223 0.012 0.000 2.042 301 L HA 0.141 4.466 4.340 -0.024 0.000 0.204 301 L C 2.714 179.607 176.870 0.039 0.000 1.130 301 L CA 0.728 55.584 54.840 0.028 0.000 0.779 301 L CB -0.592 41.506 42.059 0.065 0.000 0.918 301 L HN 0.722 nan 8.230 nan 0.000 0.450 302 R N 0.311 120.851 120.500 0.067 0.000 2.127 302 R HA -0.143 4.183 4.340 -0.024 0.000 0.238 302 R C 2.053 178.379 176.300 0.043 0.000 1.134 302 R CA 1.446 57.581 56.100 0.058 0.000 0.975 302 R CB -0.505 29.839 30.300 0.074 0.000 0.865 302 R HN 0.518 nan 8.270 nan 0.000 0.447 303 G N -0.507 108.318 108.800 0.042 0.000 2.432 303 G HA2 -0.181 3.765 3.960 -0.024 0.000 0.219 303 G HA3 -0.181 3.765 3.960 -0.024 0.000 0.219 303 G C 0.385 175.261 174.900 -0.041 0.000 1.135 303 G CA 0.799 45.897 45.100 -0.004 0.000 0.767 303 G HN 0.346 nan 8.290 nan 0.000 0.550 304 S N -0.856 114.832 115.700 -0.020 0.000 3.797 304 S HA -0.144 4.312 4.470 -0.024 0.000 0.374 304 S C -0.040 174.566 174.600 0.011 0.000 0.970 304 S CA 1.268 59.472 58.200 0.007 0.000 1.177 304 S CB -1.846 61.362 63.200 0.014 0.000 0.891 304 S HN 1.238 nan 8.310 nan 0.000 0.491 305 M N -1.885 117.708 119.600 -0.011 0.000 2.895 305 M HA 0.732 5.198 4.480 -0.024 0.000 0.271 305 M C -2.193 174.085 176.300 -0.036 0.000 1.174 305 M CA -1.149 54.141 55.300 -0.017 0.000 0.816 305 M CB 1.238 33.741 32.600 -0.161 0.000 1.647 305 M HN 0.076 nan 8.290 nan 0.000 0.506 306 L N 2.305 123.537 121.223 0.014 0.000 2.294 306 L HA 0.888 5.214 4.340 -0.024 0.000 0.283 306 L C -0.596 176.188 176.870 -0.144 0.000 1.015 306 L CA -0.052 54.788 54.840 0.000 0.000 0.831 306 L CB 1.323 43.500 42.059 0.197 0.000 1.217 306 L HN 0.872 nan 8.230 nan 0.000 0.420 307 A N 4.353 126.993 122.820 -0.301 0.000 2.327 307 A HA 0.858 5.164 4.320 -0.024 0.000 0.283 307 A C -0.318 177.171 177.584 -0.159 0.000 1.127 307 A CA 0.042 51.827 52.037 -0.420 0.000 0.810 307 A CB 0.678 19.167 19.000 -0.851 0.000 1.066 307 A HN 0.992 nan 8.150 nan 0.000 0.492 308 A N 1.786 124.562 122.820 -0.072 0.000 2.356 308 A HA 0.648 4.953 4.320 -0.024 0.000 0.310 308 A C -0.972 176.723 177.584 0.185 0.000 1.075 308 A CA -0.426 51.697 52.037 0.144 0.000 0.746 308 A CB 1.318 20.479 19.000 0.269 0.000 1.221 308 A HN 1.099 nan 8.150 nan 0.000 0.443 309 V N 2.879 122.841 119.914 0.080 0.000 2.444 309 V HA 0.347 4.452 4.120 -0.024 0.000 0.294 309 V C -0.435 175.285 176.094 -0.624 0.000 1.022 309 V CA -0.815 61.306 62.300 -0.298 0.000 0.850 309 V CB 1.721 33.302 31.823 -0.403 0.000 0.992 309 V HN 0.887 nan 8.190 nan 0.000 0.426 310 N N 3.870 121.916 118.700 -1.091 0.000 2.426 310 N HA 0.456 5.181 4.740 -0.024 0.000 0.257 310 N C -1.211 173.821 175.510 -0.798 0.000 1.002 310 N CA -0.242 51.985 53.050 -1.372 0.000 0.942 310 N CB 0.533 37.891 38.487 -1.882 0.000 1.112 310 N HN 0.426 nan 8.380 nan 0.000 0.499 311 F N 1.467 121.243 119.950 -0.291 0.000 2.410 311 F HA 0.477 4.989 4.527 -0.025 0.000 0.349 311 F C 1.555 177.266 175.800 -0.149 0.000 1.117 311 F CA -0.548 57.361 58.000 -0.152 0.000 1.104 311 F CB 1.378 40.345 39.000 -0.056 0.000 1.122 311 F HN 0.449 nan 8.300 nan 0.000 0.483 312 G N 0.877 109.705 108.800 0.045 0.000 2.489 312 G HA2 0.374 4.319 3.960 -0.024 0.000 0.271 312 G HA3 0.374 4.319 3.960 -0.024 0.000 0.271 312 G C -0.585 174.321 174.900 0.011 0.000 1.427 312 G CA -0.141 44.965 45.100 0.010 0.000 1.057 312 G HN 0.784 nan 8.290 nan 0.000 0.532 313 D N -0.877 119.522 120.400 -0.001 0.000 2.414 313 D HA 0.326 4.952 4.640 -0.024 0.000 0.242 313 D C 0.776 177.061 176.300 -0.024 0.000 1.129 313 D CA 0.236 54.226 54.000 -0.016 0.000 0.885 313 D CB -0.049 40.748 40.800 -0.005 0.000 1.198 313 D HN 0.525 nan 8.370 nan 0.000 0.437 314 N N 1.012 119.683 118.700 -0.049 0.000 2.754 314 N HA -0.182 4.543 4.740 -0.024 0.000 0.248 314 N C 0.754 176.235 175.510 -0.047 0.000 1.093 314 N CA 0.871 53.891 53.050 -0.049 0.000 0.699 314 N CB -0.986 37.487 38.487 -0.024 0.000 1.016 314 N HN 0.766 nan 8.380 nan 0.000 0.552 315 M N -3.409 116.142 119.600 -0.082 0.000 2.436 315 M HA -0.247 4.219 4.480 -0.024 0.000 0.197 315 M C 0.648 177.044 176.300 0.159 0.000 0.442 315 M CA 1.791 57.051 55.300 -0.067 0.000 0.473 315 M CB -2.735 29.716 32.600 -0.248 0.000 1.685 315 M HN 0.467 nan 8.290 nan 0.000 0.835 316 E N 0.003 120.281 120.200 0.130 0.000 2.343 316 E HA 0.510 4.846 4.350 -0.024 0.000 0.269 316 E C 0.254 176.917 176.600 0.105 0.000 1.047 316 E CA -0.319 56.146 56.400 0.109 0.000 0.874 316 E CB 1.080 30.799 29.700 0.033 0.000 1.033 316 E HN 0.294 nan 8.360 nan 0.000 0.409 317 V N 5.014 124.938 119.914 0.017 0.000 2.397 317 V HA 0.093 4.199 4.120 -0.024 0.000 0.262 317 V C 1.447 177.435 176.094 -0.176 0.000 1.047 317 V CA -0.311 61.885 62.300 -0.174 0.000 1.003 317 V CB 0.336 32.056 31.823 -0.171 0.000 1.037 317 V HN 0.797 nan 8.190 nan 0.000 0.480 318 R N 2.786 123.139 120.500 -0.246 0.000 2.066 318 R HA 0.212 4.537 4.340 -0.024 0.000 0.224 318 R C 0.657 176.832 176.300 -0.209 0.000 1.122 318 R CA 0.715 56.695 56.100 -0.201 0.000 0.974 318 R CB 0.189 30.358 30.300 -0.219 0.000 0.871 318 R HN 0.413 nan 8.270 nan 0.000 0.435 319 K N 0.490 120.699 120.400 -0.318 0.000 2.542 319 K HA 0.279 4.584 4.320 -0.024 0.000 0.259 319 K C -1.642 174.807 176.600 -0.251 0.000 0.932 319 K CA -0.548 55.599 56.287 -0.235 0.000 0.820 319 K CB 2.330 34.721 32.500 -0.182 0.000 1.345 319 K HN -0.019 nan 8.250 nan 0.000 0.432 320 I N 1.802 122.304 120.570 -0.113 0.000 2.418 320 I HA 0.409 4.564 4.170 -0.024 0.000 0.287 320 I C -1.062 175.024 176.117 -0.052 0.000 1.008 320 I CA -0.039 61.225 61.300 -0.059 0.000 1.104 320 I CB 1.692 39.697 38.000 0.009 0.000 1.264 320 I HN 0.404 nan 8.210 nan 0.000 0.438 321 S N 4.664 120.324 115.700 -0.066 0.000 2.578 321 S HA 0.664 5.119 4.470 -0.024 0.000 0.301 321 S C -0.334 173.908 174.600 -0.596 0.000 1.091 321 S CA -0.403 57.607 58.200 -0.317 0.000 1.032 321 S CB 1.959 64.975 63.200 -0.306 0.000 1.064 321 S HN 0.711 nan 8.310 nan 0.000 0.508 322 T N 2.488 116.524 114.554 -0.865 0.000 2.879 322 T HA 0.671 5.006 4.350 -0.024 0.000 0.290 322 T C -1.567 172.559 174.700 -0.958 0.000 0.993 322 T CA -0.253 61.391 62.100 -0.759 0.000 0.975 322 T CB 0.174 68.755 68.868 -0.477 0.000 0.981 322 T HN 0.350 nan 8.240 nan 0.000 0.439 323 F N 2.084 121.810 119.950 -0.374 0.000 2.563 323 F HA 0.574 5.086 4.527 -0.024 0.000 0.316 323 F C 0.296 175.808 175.800 -0.481 0.000 1.076 323 F CA -1.754 55.879 58.000 -0.612 0.000 0.921 323 F CB 1.000 39.359 39.000 -1.068 0.000 1.209 323 F HN 0.718 nan 8.300 nan 0.000 0.462 324 F N -0.479 119.562 119.950 0.153 0.000 3.074 324 F HA -0.261 4.251 4.527 -0.025 0.000 0.289 324 F C 0.617 176.381 175.800 -0.060 0.000 0.863 324 F CA -0.097 57.906 58.000 0.005 0.000 1.121 324 F CB -1.171 37.885 39.000 0.093 0.000 1.169 324 F HN 0.323 nan 8.300 nan 0.000 0.570 325 K N 2.380 122.801 120.400 0.035 0.000 2.402 325 K HA 0.075 4.380 4.320 -0.024 0.000 0.279 325 K C 0.870 177.458 176.600 -0.021 0.000 1.082 325 K CA 0.735 57.011 56.287 -0.019 0.000 1.080 325 K CB -0.022 32.440 32.500 -0.064 0.000 0.899 325 K HN 0.304 nan 8.250 nan 0.000 0.469 326 N N 1.642 120.333 118.700 -0.015 0.000 2.753 326 N HA -0.208 4.518 4.740 -0.024 0.000 0.251 326 N C 0.613 176.080 175.510 -0.073 0.000 1.097 326 N CA 1.191 54.225 53.050 -0.027 0.000 0.786 326 N CB -1.707 36.765 38.487 -0.025 0.000 1.137 326 N HN 0.497 nan 8.380 nan 0.000 0.566 327 V N -3.932 115.888 119.914 -0.156 0.000 2.685 327 V HA 0.171 4.277 4.120 -0.024 0.000 0.244 327 V C 1.611 177.456 176.094 -0.415 0.000 1.054 327 V CA 1.159 63.248 62.300 -0.351 0.000 1.076 327 V CB -0.418 31.088 31.823 -0.529 0.000 0.725 327 V HN 0.055 nan 8.190 nan 0.000 0.467 328 F N 1.855 121.799 119.950 -0.009 0.000 2.731 328 F HA 0.731 5.243 4.527 -0.024 0.000 0.298 328 F C 1.719 177.503 175.800 -0.028 0.000 1.106 328 F CA 0.221 58.195 58.000 -0.042 0.000 1.329 328 F CB -0.037 38.912 39.000 -0.086 0.000 1.100 328 F HN 0.537 nan 8.300 nan 0.000 0.592 329 G N 0.811 109.684 108.800 0.122 0.000 2.488 329 G HA2 -0.247 3.699 3.960 -0.024 0.000 0.237 329 G HA3 -0.247 3.699 3.960 -0.024 0.000 0.237 329 G C -0.195 174.750 174.900 0.075 0.000 1.209 329 G CA -0.812 44.333 45.100 0.075 0.000 0.929 329 G HN 0.213 nan 8.290 nan 0.000 0.578 330 R N 0.137 120.665 120.500 0.047 0.000 2.389 330 R HA 0.565 4.890 4.340 -0.024 0.000 0.295 330 R C 0.106 176.410 176.300 0.006 0.000 1.075 330 R CA -0.122 55.992 56.100 0.024 0.000 1.005 330 R CB 0.410 30.718 30.300 0.014 0.000 0.987 330 R HN 0.429 nan 8.270 nan 0.000 0.452 331 L N 2.702 123.919 121.223 -0.011 0.000 2.334 331 L HA 0.485 4.811 4.340 -0.024 0.000 0.276 331 L C 1.135 177.944 176.870 -0.101 0.000 1.014 331 L CA -0.604 54.208 54.840 -0.047 0.000 0.815 331 L CB 1.992 44.041 42.059 -0.018 0.000 1.268 331 L HN 0.692 nan 8.230 nan 0.000 0.428 332 R N 0.071 120.478 120.500 -0.156 0.000 2.306 332 R HA 0.166 4.492 4.340 -0.024 0.000 0.183 332 R C -0.409 175.717 176.300 -0.290 0.000 0.937 332 R CA 0.002 55.947 56.100 -0.259 0.000 1.118 332 R CB 0.698 30.791 30.300 -0.345 0.000 1.224 332 R HN 0.685 nan 8.270 nan 0.000 0.597 333 D N -0.177 120.087 120.400 -0.227 0.000 2.340 333 D HA 0.394 5.019 4.640 -0.024 0.000 0.240 333 D C -1.542 174.681 176.300 -0.127 0.000 1.001 333 D CA -0.486 53.404 54.000 -0.183 0.000 0.888 333 D CB 2.500 43.210 40.800 -0.149 0.000 1.310 333 D HN -0.102 nan 8.370 nan 0.000 0.474 334 V N 2.386 122.242 119.914 -0.097 0.000 2.525 334 V HA 0.570 4.676 4.120 -0.024 0.000 0.299 334 V C -0.390 175.685 176.094 -0.031 0.000 1.034 334 V CA -0.741 61.517 62.300 -0.070 0.000 0.863 334 V CB 1.605 33.388 31.823 -0.066 0.000 0.999 334 V HN 0.424 nan 8.190 nan 0.000 0.423 335 V N 4.661 124.567 119.914 -0.012 0.000 2.962 335 V HA 0.575 4.680 4.120 -0.024 0.000 0.313 335 V C -0.632 175.489 176.094 0.045 0.000 1.099 335 V CA -0.796 61.529 62.300 0.041 0.000 0.971 335 V CB 2.596 34.459 31.823 0.066 0.000 1.028 335 V HN 0.614 nan 8.190 nan 0.000 0.430 336 I N 2.219 122.837 120.570 0.079 0.000 2.365 336 I HA 0.348 4.504 4.170 -0.024 0.000 0.291 336 I C 0.349 176.504 176.117 0.063 0.000 1.004 336 I CA -0.008 61.306 61.300 0.022 0.000 1.311 336 I CB 0.807 38.728 38.000 -0.130 0.000 1.401 336 I HN 0.652 nan 8.210 nan 0.000 0.491 337 D N 4.051 124.487 120.400 0.060 0.000 2.398 337 D HA -0.024 4.601 4.640 -0.024 0.000 0.247 337 D C 1.133 177.480 176.300 0.079 0.000 1.227 337 D CA -0.192 53.880 54.000 0.120 0.000 0.980 337 D CB 1.071 41.959 40.800 0.147 0.000 1.106 337 D HN 0.593 nan 8.370 nan 0.000 0.493 338 D N 0.111 120.568 120.400 0.094 0.000 2.149 338 D HA -0.230 4.395 4.640 -0.024 0.000 0.198 338 D C 0.913 177.249 176.300 0.060 0.000 0.990 338 D CA 1.342 55.391 54.000 0.083 0.000 0.839 338 D CB -0.365 40.474 40.800 0.065 0.000 0.948 338 D HN 0.507 nan 8.370 nan 0.000 0.460 339 D N -0.795 119.631 120.400 0.043 0.000 2.289 339 D HA 0.109 4.734 4.640 -0.024 0.000 0.207 339 D C 1.777 178.065 176.300 -0.020 0.000 0.966 339 D CA 1.238 55.252 54.000 0.024 0.000 0.868 339 D CB -0.306 40.517 40.800 0.038 0.000 0.943 339 D HN 0.473 nan 8.370 nan 0.000 0.514 340 G N -0.933 107.843 108.800 -0.041 0.000 2.192 340 G HA2 -0.067 3.878 3.960 -0.024 0.000 0.193 340 G HA3 -0.067 3.878 3.960 -0.024 0.000 0.193 340 G C 0.594 175.504 174.900 0.016 0.000 0.999 340 G CA -0.118 44.938 45.100 -0.073 0.000 0.659 340 G HN 0.709 nan 8.290 nan 0.000 0.503 341 G N -0.168 108.637 108.800 0.009 0.000 2.544 341 G HA2 0.512 4.458 3.960 -0.024 0.000 0.242 341 G HA3 0.512 4.458 3.960 -0.024 0.000 0.242 341 G C 0.161 175.120 174.900 0.098 0.000 1.247 341 G CA -0.394 44.754 45.100 0.081 0.000 0.840 341 G HN 0.629 nan 8.290 nan 0.000 0.578 342 I N 1.307 121.953 120.570 0.127 0.000 2.297 342 I HA 0.202 4.358 4.170 -0.024 0.000 0.291 342 I C -0.133 175.960 176.117 -0.040 0.000 1.033 342 I CA -0.208 61.111 61.300 0.032 0.000 1.253 342 I CB 1.051 39.054 38.000 0.005 0.000 1.396 342 I HN 0.092 nan 8.210 nan 0.000 0.476 343 L N 7.800 128.987 121.223 -0.061 0.000 2.289 343 L HA 0.595 4.920 4.340 -0.024 0.000 0.285 343 L C -0.384 176.403 176.870 -0.139 0.000 1.049 343 L CA -0.328 54.434 54.840 -0.132 0.000 0.804 343 L CB 1.141 43.108 42.059 -0.152 0.000 1.195 343 L HN 0.480 nan 8.230 nan 0.000 0.428 344 I N 1.371 121.825 120.570 -0.192 0.000 2.582 344 I HA 0.330 4.485 4.170 -0.024 0.000 0.292 344 I C -0.428 175.560 176.117 -0.215 0.000 1.066 344 I CA -0.212 60.975 61.300 -0.188 0.000 1.053 344 I CB 2.432 40.305 38.000 -0.212 0.000 1.241 344 I HN 0.496 nan 8.210 nan 0.000 0.421 345 S N 2.582 118.177 115.700 -0.176 0.000 2.489 345 S HA 0.531 4.987 4.470 -0.024 0.000 0.291 345 S C -0.015 174.497 174.600 -0.147 0.000 1.151 345 S CA -0.682 57.422 58.200 -0.159 0.000 1.082 345 S CB 1.531 64.651 63.200 -0.134 0.000 1.019 345 S HN 0.733 nan 8.310 nan 0.000 0.492 346 T N -0.670 113.806 114.554 -0.131 0.000 2.902 346 T HA 0.596 4.932 4.350 -0.024 0.000 0.280 346 T C 0.228 174.893 174.700 -0.059 0.000 0.992 346 T CA -0.702 61.347 62.100 -0.084 0.000 1.015 346 T CB 1.472 70.300 68.868 -0.067 0.000 1.044 346 T HN 0.363 nan 8.240 nan 0.000 0.520 347 S N 0.441 116.121 115.700 -0.034 0.000 2.598 347 S HA 0.284 4.740 4.470 -0.024 0.000 0.209 347 S C 0.208 174.811 174.600 0.006 0.000 1.029 347 S CA -0.767 57.420 58.200 -0.021 0.000 1.172 347 S CB -0.945 62.225 63.200 -0.051 0.000 1.427 347 S HN 0.778 nan 8.310 nan 0.000 0.418 348 N N 0.665 119.373 118.700 0.013 0.000 2.422 348 N HA 0.174 4.899 4.740 -0.024 0.000 0.181 348 N C 1.421 176.947 175.510 0.027 0.000 1.080 348 N CA 0.143 53.207 53.050 0.023 0.000 0.893 348 N CB 0.216 38.719 38.487 0.027 0.000 0.973 348 N HN 0.282 nan 8.380 nan 0.000 0.456 349 R N 0.888 121.405 120.500 0.028 0.000 2.426 349 R HA 0.017 4.343 4.340 -0.024 0.000 0.263 349 R C -0.008 176.317 176.300 0.043 0.000 0.961 349 R CA 0.219 56.339 56.100 0.034 0.000 1.086 349 R CB 0.110 30.430 30.300 0.032 0.000 1.186 349 R HN 0.339 nan 8.270 nan 0.000 0.537 350 D N -0.874 119.554 120.400 0.045 0.000 2.325 350 D HA 0.068 4.693 4.640 -0.024 0.000 0.225 350 D C 1.194 177.527 176.300 0.054 0.000 1.096 350 D CA 0.495 54.530 54.000 0.058 0.000 0.844 350 D CB 0.433 41.272 40.800 0.066 0.000 0.925 350 D HN 0.187 nan 8.370 nan 0.000 0.513 351 G N 0.747 109.575 108.800 0.047 0.000 2.213 351 G HA2 -0.332 3.614 3.960 -0.024 0.000 0.236 351 G HA3 -0.332 3.614 3.960 -0.024 0.000 0.236 351 G C 1.272 176.198 174.900 0.044 0.000 0.991 351 G CA 0.091 45.219 45.100 0.047 0.000 0.629 351 G HN 0.425 nan 8.290 nan 0.000 0.517 352 R N 0.380 120.905 120.500 0.042 0.000 2.476 352 R HA 0.382 4.708 4.340 -0.024 0.000 0.276 352 R C 1.253 177.573 176.300 0.034 0.000 0.941 352 R CA 0.530 56.653 56.100 0.039 0.000 1.088 352 R CB 0.973 31.298 30.300 0.041 0.000 1.216 352 R HN 0.413 nan 8.270 nan 0.000 0.533 353 G N 0.196 109.015 108.800 0.032 0.000 2.644 353 G HA2 0.329 4.274 3.960 -0.024 0.000 0.307 353 G HA3 0.329 4.274 3.960 -0.024 0.000 0.307 353 G C -0.796 174.120 174.900 0.027 0.000 1.250 353 G CA -0.427 44.691 45.100 0.029 0.000 0.996 353 G HN 0.074 nan 8.290 nan 0.000 0.489 354 S N -0.010 115.705 115.700 0.025 0.000 2.462 354 S HA 0.607 5.062 4.470 -0.024 0.000 0.294 354 S C -0.030 174.585 174.600 0.024 0.000 1.144 354 S CA -0.783 57.430 58.200 0.022 0.000 1.088 354 S CB 0.968 64.180 63.200 0.019 0.000 1.009 354 S HN 0.516 nan 8.310 nan 0.000 0.484 355 L N 3.683 124.920 121.223 0.023 0.000 2.397 355 L HA 0.476 4.802 4.340 -0.024 0.000 0.271 355 L C 0.756 177.640 176.870 0.024 0.000 1.148 355 L CA -0.835 54.019 54.840 0.023 0.000 0.825 355 L CB 0.155 42.226 42.059 0.021 0.000 1.117 355 L HN 0.602 nan 8.230 nan 0.000 0.456 356 R N 1.872 122.389 120.500 0.028 0.000 2.573 356 R HA 0.547 4.872 4.340 -0.024 0.000 0.272 356 R C -0.243 176.071 176.300 0.022 0.000 1.009 356 R CA -0.888 55.229 56.100 0.029 0.000 1.059 356 R CB 0.831 31.159 30.300 0.046 0.000 1.112 356 R HN 0.694 nan 8.270 nan 0.000 0.517 357 A N 0.541 123.372 122.820 0.019 0.000 2.566 357 A HA 0.337 4.642 4.320 -0.024 0.000 0.245 357 A C 1.302 178.893 177.584 0.012 0.000 1.056 357 A CA 1.055 53.101 52.037 0.014 0.000 0.757 357 A CB -0.819 18.188 19.000 0.013 0.000 0.979 357 A HN 0.980 nan 8.150 nan 0.000 0.508 358 G N 2.329 111.134 108.800 0.008 0.000 2.162 358 G HA2 -0.212 3.734 3.960 -0.024 0.000 0.260 358 G HA3 -0.212 3.734 3.960 -0.024 0.000 0.260 358 G C -0.004 174.894 174.900 -0.003 0.000 0.976 358 G CA 0.331 45.432 45.100 0.002 0.000 0.655 358 G HN 0.883 nan 8.290 nan 0.000 0.533 359 D N 1.368 121.770 120.400 0.003 0.000 2.443 359 D HA 0.369 4.995 4.640 -0.024 0.000 0.239 359 D C 0.437 176.738 176.300 0.002 0.000 1.136 359 D CA 0.268 54.268 54.000 0.000 0.000 0.879 359 D CB 0.642 41.449 40.800 0.012 0.000 1.195 359 D HN 0.228 nan 8.370 nan 0.000 0.443 360 D N 1.198 121.596 120.400 -0.003 0.000 2.277 360 D HA 0.329 4.954 4.640 -0.024 0.000 0.250 360 D C 0.220 176.495 176.300 -0.042 0.000 1.032 360 D CA -0.302 53.686 54.000 -0.019 0.000 0.947 360 D CB 1.217 42.009 40.800 -0.013 0.000 1.159 360 D HN 0.228 nan 8.370 nan 0.000 0.460 361 K N 0.573 120.927 120.400 -0.077 0.000 2.350 361 K HA 0.612 4.918 4.320 -0.024 0.000 0.241 361 K C -0.461 176.046 176.600 -0.154 0.000 0.994 361 K CA -0.885 55.334 56.287 -0.113 0.000 0.839 361 K CB 1.983 34.398 32.500 -0.141 0.000 1.244 361 K HN 0.279 nan 8.250 nan 0.000 0.443 362 I N 2.870 123.336 120.570 -0.173 0.000 2.330 362 I HA 0.269 4.425 4.170 -0.024 0.000 0.289 362 I C -0.528 175.430 176.117 -0.265 0.000 1.001 362 I CA -0.801 60.363 61.300 -0.228 0.000 1.193 362 I CB 0.856 38.706 38.000 -0.250 0.000 1.345 362 I HN 0.261 nan 8.210 nan 0.000 0.461 363 L N 6.556 127.588 121.223 -0.318 0.000 2.322 363 L HA 0.532 4.858 4.340 -0.024 0.000 0.279 363 L C -0.109 176.593 176.870 -0.280 0.000 1.036 363 L CA -0.682 53.949 54.840 -0.348 0.000 0.807 363 L CB 1.527 43.251 42.059 -0.559 0.000 1.226 363 L HN 0.509 nan 8.230 nan 0.000 0.433 364 K N 3.276 123.548 120.400 -0.214 0.000 2.292 364 K HA 0.607 4.912 4.320 -0.024 0.000 0.257 364 K C -1.187 175.351 176.600 -0.103 0.000 0.940 364 K CA -0.526 55.676 56.287 -0.141 0.000 0.811 364 K CB 1.398 33.844 32.500 -0.091 0.000 1.120 364 K HN 0.510 nan 8.250 nan 0.000 0.428 365 I N 5.577 126.114 120.570 -0.054 0.000 2.339 365 I HA 0.272 4.427 4.170 -0.024 0.000 0.290 365 I C -0.032 176.206 176.117 0.201 0.000 0.994 365 I CA -1.073 60.239 61.300 0.020 0.000 1.191 365 I CB 1.401 39.354 38.000 -0.078 0.000 1.343 365 I HN 0.342 nan 8.210 nan 0.000 0.458 366 V N 2.102 122.114 119.914 0.162 0.000 3.113 366 V HA 0.666 4.771 4.120 -0.024 0.000 0.316 366 V C 0.286 176.401 176.094 0.036 0.000 1.125 366 V CA -0.832 61.451 62.300 -0.029 0.000 1.026 366 V CB 1.582 33.207 31.823 -0.330 0.000 1.080 366 V HN 0.802 nan 8.190 nan 0.000 0.444 367 S N -0.337 115.153 115.700 -0.351 0.000 2.584 367 S HA 0.174 4.629 4.470 -0.024 0.000 0.270 367 S C 0.838 175.423 174.600 -0.025 0.000 1.346 367 S CA 0.636 58.706 58.200 -0.217 0.000 1.018 367 S CB 0.737 63.730 63.200 -0.346 0.000 0.899 367 S HN 0.984 nan 8.310 nan 0.000 0.542 368 E N 0.792 120.986 120.200 -0.010 0.000 2.204 368 E HA -0.188 4.147 4.350 -0.024 0.000 0.195 368 E C 1.589 178.185 176.600 -0.006 0.000 0.990 368 E CA 1.190 57.574 56.400 -0.027 0.000 0.821 368 E CB -0.090 29.571 29.700 -0.065 0.000 0.750 368 E HN 0.848 nan 8.360 nan 0.000 0.477 369 Q N -0.357 119.445 119.800 0.002 0.000 2.297 369 Q HA 0.054 4.379 4.340 -0.024 0.000 0.265 369 Q C -0.362 175.658 176.000 0.033 0.000 0.904 369 Q CA -0.014 55.792 55.803 0.005 0.000 0.969 369 Q CB 0.080 28.815 28.738 -0.006 0.000 1.115 369 Q HN 0.262 nan 8.270 nan 0.000 0.433 370 H N 0.000 119.037 119.070 -0.056 0.000 2.539 370 H HA 0.000 4.542 4.556 -0.024 0.000 0.296 370 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 370 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 370 H HN 0.000 nan 8.280 nan 0.000 0.496