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 3lls_1_B DATA FIRST_RESID 31 DATA SEQUENCE PETLRRYRAG EPPLTGSLLI GGAGRVVEPL RAALEKDYDL VGXXXXXXXA DATA SEQUENCE DSFGGLVFDA TGITEPAGLK GLHEFFTPVL RNLGRCGRVV VVGGTPEAAA DATA SEQUENCE STNERIAQRA LEGFTRSLGK ELRRGATTAL VYLSPDAKPA ATGLESTMRF DATA SEQUENCE LLSAKSAYVD GQVFSVGADD STPPADWEKP LDGKVAIVTG AARGIGATIA DATA SEQUENCE EVFARDGAHV VAIDVESAAE NLAETASKVG GTALWLDVTA DDAVDKISEH DATA SEQUENCE LRDHHGGKAD ILVNNAGITR DKLLANMDDA RWDAVLAVNL LAPLRLTEGL DATA SEQUENCE VGNGSIGEGG RVIGLSSIAG IAGNRGQTNY ATTKAGMIGI TQALAPGLAA DATA SEQUENCE KGITINAVAP GFIEXXXXXX XXXXXXXXXR RLNSLLQGGQ PVDVAEAIAY DATA SEQUENCE FASPASNAVT GNVIRVCGQA MIGA 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 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 0.000 177.312 177.300 0.020 0.000 1.155 31 P CA 0.000 63.110 63.100 0.017 0.000 0.800 31 P CB 0.000 31.711 31.700 0.018 0.000 0.726 32 E N 0.665 120.881 120.200 0.026 0.000 2.338 32 E HA 0.371 4.723 4.350 0.004 0.000 0.272 32 E C -0.408 176.212 176.600 0.034 0.000 1.029 32 E CA 0.147 56.563 56.400 0.027 0.000 0.872 32 E CB 0.593 30.311 29.700 0.029 0.000 1.015 32 E HN 0.284 nan 8.360 nan 0.000 0.417 33 T N 5.644 120.213 114.554 0.026 0.000 2.761 33 T HA 0.134 4.487 4.350 0.004 0.000 0.287 33 T C 0.089 174.809 174.700 0.034 0.000 0.931 33 T CA -0.147 61.970 62.100 0.027 0.000 1.164 33 T CB -0.197 68.683 68.868 0.019 0.000 0.876 33 T HN 0.329 nan 8.240 nan 0.000 0.534 34 L N 3.773 125.024 121.223 0.046 0.000 2.410 34 L HA 0.320 4.663 4.340 0.004 0.000 0.273 34 L C 1.132 178.030 176.870 0.047 0.000 1.152 34 L CA -0.584 54.290 54.840 0.057 0.000 0.855 34 L CB 0.337 42.448 42.059 0.086 0.000 1.129 34 L HN 0.505 nan 8.230 nan 0.000 0.463 35 R N 3.028 123.553 120.500 0.043 0.000 2.458 35 R HA 0.120 4.462 4.340 0.004 0.000 0.303 35 R C -0.306 176.027 176.300 0.055 0.000 1.013 35 R CA 0.054 56.177 56.100 0.038 0.000 1.026 35 R CB 0.363 30.681 30.300 0.030 0.000 0.948 35 R HN 0.513 nan 8.270 nan 0.000 0.417 36 R N 2.459 122.994 120.500 0.059 0.000 2.782 36 R HA 0.184 4.526 4.340 0.004 0.000 0.258 36 R C -1.125 175.242 176.300 0.112 0.000 1.055 36 R CA -0.753 55.405 56.100 0.097 0.000 1.065 36 R CB 0.654 31.012 30.300 0.097 0.000 1.172 36 R HN 0.526 nan 8.270 nan 0.000 0.510 37 Y N 0.728 121.055 120.300 0.045 0.000 2.632 37 Y HA 0.293 4.845 4.550 0.003 0.000 0.329 37 Y C -0.093 175.830 175.900 0.039 0.000 1.174 37 Y CA 0.386 58.513 58.100 0.045 0.000 1.469 37 Y CB 0.148 38.650 38.460 0.069 0.000 1.242 37 Y HN 0.542 nan 8.280 nan 0.000 0.540 38 R N 4.444 124.604 120.500 -0.566 0.000 2.599 38 R HA 0.817 5.159 4.340 0.004 0.000 0.295 38 R C -0.517 175.226 176.300 -0.930 0.000 0.963 38 R CA -0.528 55.244 56.100 -0.546 0.000 0.883 38 R CB 0.472 30.629 30.300 -0.239 0.000 1.171 38 R HN 1.204 nan 8.270 nan 0.000 0.450 39 A N 0.413 122.830 122.820 -0.671 0.000 2.548 39 A HA 0.467 4.789 4.320 0.004 0.000 0.247 39 A C 1.664 179.115 177.584 -0.222 0.000 1.067 39 A CA 1.119 52.936 52.037 -0.367 0.000 0.757 39 A CB -0.599 18.371 19.000 -0.050 0.000 0.996 39 A HN 2.661 nan 8.150 nan 0.000 0.504 40 G N 1.539 110.253 108.800 -0.143 0.000 2.159 40 G HA2 -0.183 3.780 3.960 0.004 0.000 0.256 40 G HA3 -0.183 3.780 3.960 0.004 0.000 0.256 40 G C 0.040 174.885 174.900 -0.092 0.000 0.977 40 G CA 0.407 45.462 45.100 -0.074 0.000 0.652 40 G HN 0.816 nan 8.290 nan 0.000 0.531 41 E N 0.952 121.067 120.200 -0.142 0.000 2.314 41 E HA 0.459 4.811 4.350 0.004 0.000 0.262 41 E C -1.889 174.653 176.600 -0.096 0.000 1.093 41 E CA -1.636 54.697 56.400 -0.112 0.000 0.908 41 E CB 0.417 30.041 29.700 -0.127 0.000 1.091 41 E HN 0.257 nan 8.360 nan 0.000 0.425 42 P HA 0.091 nan 4.420 nan 0.000 0.271 42 P C -1.973 175.257 177.300 -0.118 0.000 1.218 42 P CA -1.025 62.007 63.100 -0.113 0.000 0.780 42 P CB 0.054 31.701 31.700 -0.089 0.000 0.901 43 P HA -0.046 nan 4.420 nan 0.000 0.217 43 P C 0.473 177.757 177.300 -0.026 0.000 1.150 43 P CA 1.434 64.449 63.100 -0.142 0.000 0.832 43 P CB 0.289 31.749 31.700 -0.400 0.000 0.787 44 L N -1.685 119.526 121.223 -0.020 0.000 2.279 44 L HA 0.330 4.672 4.340 0.004 0.000 0.262 44 L C 1.386 178.272 176.870 0.026 0.000 1.019 44 L CA -0.512 54.361 54.840 0.055 0.000 0.823 44 L CB 1.685 43.829 42.059 0.142 0.000 1.358 44 L HN -0.273 nan 8.230 nan 0.000 0.432 45 T N -2.856 111.720 114.554 0.038 0.000 3.060 45 T HA 0.300 4.652 4.350 0.004 0.000 0.249 45 T C 0.492 175.208 174.700 0.028 0.000 1.079 45 T CA 0.221 62.334 62.100 0.021 0.000 1.013 45 T CB 0.329 69.208 68.868 0.017 0.000 0.975 45 T HN 0.707 nan 8.240 nan 0.000 0.518 46 G N 1.288 110.122 108.800 0.057 0.000 3.021 46 G HA2 0.546 4.508 3.960 0.004 0.000 0.290 46 G HA3 0.546 4.508 3.960 0.004 0.000 0.290 46 G C -0.736 174.231 174.900 0.111 0.000 1.291 46 G CA -0.409 44.728 45.100 0.062 0.000 0.834 46 G HN 0.354 nan 8.290 nan 0.000 0.564 47 S N -1.142 114.641 115.700 0.139 0.000 2.603 47 S HA 0.555 5.027 4.470 0.004 0.000 0.268 47 S C -0.418 174.336 174.600 0.257 0.000 1.317 47 S CA -0.364 57.953 58.200 0.196 0.000 1.012 47 S CB 1.459 64.784 63.200 0.209 0.000 0.926 47 S HN 0.959 nan 8.310 nan 0.000 0.539 48 L N 2.222 123.564 121.223 0.199 0.000 2.280 48 L HA 0.640 4.982 4.340 0.004 0.000 0.287 48 L C -1.033 175.873 176.870 0.061 0.000 1.023 48 L CA -0.918 53.994 54.840 0.120 0.000 0.819 48 L CB 1.066 43.167 42.059 0.069 0.000 1.212 48 L HN 0.806 nan 8.230 nan 0.000 0.420 49 L N 6.873 128.079 121.223 -0.028 0.000 2.280 49 L HA 0.598 4.940 4.340 0.004 0.000 0.287 49 L C -0.944 175.915 176.870 -0.019 0.000 1.023 49 L CA 0.075 54.853 54.840 -0.104 0.000 0.819 49 L CB 0.867 42.643 42.059 -0.472 0.000 1.212 49 L HN 0.553 nan 8.230 nan 0.000 0.420 50 I N 5.585 126.142 120.570 -0.022 0.000 2.382 50 I HA 0.650 4.822 4.170 0.004 0.000 0.286 50 I C 0.520 176.585 176.117 -0.087 0.000 1.002 50 I CA -0.306 60.948 61.300 -0.077 0.000 1.135 50 I CB 1.409 39.341 38.000 -0.113 0.000 1.288 50 I HN 0.751 nan 8.210 nan 0.000 0.448 51 G N 3.137 111.795 108.800 -0.237 0.000 3.176 51 G HA2 0.843 4.805 3.960 0.004 0.000 0.272 51 G HA3 0.843 4.805 3.960 0.004 0.000 0.272 51 G C -0.335 174.223 174.900 -0.570 0.000 1.349 51 G CA -0.454 44.480 45.100 -0.277 0.000 0.953 51 G HN 0.967 nan 8.290 nan 0.000 0.559 52 G N -1.803 106.753 108.800 -0.408 0.000 2.660 52 G HA2 0.493 4.455 3.960 0.004 0.000 0.247 52 G HA3 0.493 4.455 3.960 0.004 0.000 0.247 52 G C -0.225 174.462 174.900 -0.354 0.000 1.328 52 G CA 0.250 45.010 45.100 -0.567 0.000 0.884 52 G HN 2.259 nan 8.290 nan 0.000 0.531 53 A N -0.939 121.660 122.820 -0.368 0.000 2.475 53 A HA 1.285 5.608 4.320 0.004 0.000 0.301 53 A C 0.684 178.122 177.584 -0.244 0.000 1.059 53 A CA 1.074 52.980 52.037 -0.217 0.000 0.710 53 A CB 1.425 20.356 19.000 -0.115 0.000 1.288 53 A HN 3.035 nan 8.150 nan 0.000 0.408 54 G N 0.633 109.328 108.800 -0.175 0.000 2.340 54 G HA2 0.256 4.219 3.960 0.004 0.000 0.282 54 G HA3 0.256 4.219 3.960 0.004 0.000 0.282 54 G C 0.049 174.873 174.900 -0.127 0.000 1.312 54 G CA -0.046 44.963 45.100 -0.152 0.000 0.942 54 G HN 1.396 nan 8.290 nan 0.000 0.495 55 R N -0.655 119.781 120.500 -0.107 0.000 2.334 55 R HA 0.435 4.777 4.340 0.004 0.000 0.216 55 R C 1.042 177.291 176.300 -0.085 0.000 0.905 55 R CA 0.856 56.908 56.100 -0.080 0.000 1.064 55 R CB 0.307 30.573 30.300 -0.056 0.000 1.046 55 R HN 0.300 nan 8.270 nan 0.000 0.508 56 V N 0.349 120.193 119.914 -0.116 0.000 3.379 56 V HA -0.051 4.071 4.120 0.004 0.000 0.249 56 V C 2.111 178.125 176.094 -0.134 0.000 1.184 56 V CA 0.579 62.809 62.300 -0.116 0.000 1.106 56 V CB 0.974 32.722 31.823 -0.124 0.000 0.826 56 V HN 0.203 nan 8.190 nan 0.000 0.465 57 V N 1.409 121.224 119.914 -0.165 0.000 2.252 57 V HA -0.316 3.807 4.120 0.004 0.000 0.249 57 V C 2.703 178.728 176.094 -0.115 0.000 1.056 57 V CA 3.364 65.564 62.300 -0.166 0.000 1.022 57 V CB -0.371 31.335 31.823 -0.195 0.000 0.641 57 V HN 0.693 nan 8.190 nan 0.000 0.445 58 E N 0.065 120.210 120.200 -0.091 0.000 2.028 58 E HA -0.153 4.200 4.350 0.004 0.000 0.191 58 E C 0.506 177.073 176.600 -0.054 0.000 0.988 58 E CA 1.484 57.846 56.400 -0.064 0.000 0.799 58 E CB -2.405 27.265 29.700 -0.050 0.000 0.755 58 E HN 0.723 nan 8.360 nan 0.000 0.447 59 P HA -0.120 nan 4.420 nan 0.000 0.216 59 P C 1.513 178.783 177.300 -0.050 0.000 1.153 59 P CA 0.964 64.040 63.100 -0.041 0.000 0.858 59 P CB -0.025 31.651 31.700 -0.040 0.000 0.789 60 L N -0.861 120.315 121.223 -0.077 0.000 2.072 60 L HA -0.047 4.295 4.340 0.004 0.000 0.205 60 L C 2.488 179.299 176.870 -0.099 0.000 1.079 60 L CA 1.683 56.462 54.840 -0.101 0.000 0.752 60 L CB -0.971 41.008 42.059 -0.133 0.000 0.906 60 L HN -0.192 nan 8.230 nan 0.000 0.436 61 R N -0.923 119.526 120.500 -0.085 0.000 2.097 61 R HA -0.203 4.139 4.340 0.004 0.000 0.236 61 R C 2.213 178.492 176.300 -0.035 0.000 1.135 61 R CA 1.615 57.678 56.100 -0.062 0.000 0.934 61 R CB -0.791 29.479 30.300 -0.050 0.000 0.846 61 R HN 0.451 nan 8.270 nan 0.000 0.431 62 A N 1.181 123.985 122.820 -0.027 0.000 1.883 62 A HA -0.192 4.131 4.320 0.004 0.000 0.217 62 A C 2.402 179.988 177.584 0.004 0.000 1.186 62 A CA 1.979 54.012 52.037 -0.006 0.000 0.624 62 A CB -0.866 18.132 19.000 -0.005 0.000 0.822 62 A HN 0.461 nan 8.150 nan 0.000 0.444 63 A N -0.559 122.257 122.820 -0.007 0.000 1.902 63 A HA 0.002 4.324 4.320 0.004 0.000 0.217 63 A C 1.914 179.503 177.584 0.009 0.000 1.181 63 A CA 1.547 53.589 52.037 0.009 0.000 0.623 63 A CB -0.498 18.498 19.000 -0.007 0.000 0.818 63 A HN 0.493 nan 8.150 nan 0.000 0.443 64 L N -0.909 120.294 121.223 -0.033 0.000 2.628 64 L HA 0.127 4.469 4.340 0.004 0.000 0.229 64 L C 1.984 178.912 176.870 0.097 0.000 1.137 64 L CA 0.224 55.057 54.840 -0.011 0.000 0.909 64 L CB -0.173 41.725 42.059 -0.267 0.000 1.137 64 L HN 0.523 nan 8.230 nan 0.000 0.470 65 E N 1.698 121.935 120.200 0.062 0.000 2.150 65 E HA -0.228 4.125 4.350 0.004 0.000 0.193 65 E C 2.381 179.034 176.600 0.089 0.000 0.985 65 E CA 1.602 58.044 56.400 0.069 0.000 0.814 65 E CB 0.303 30.027 29.700 0.041 0.000 0.752 65 E HN 0.501 nan 8.360 nan 0.000 0.466 66 K N 0.707 121.160 120.400 0.089 0.000 2.076 66 K HA -0.089 4.233 4.320 0.004 0.000 0.204 66 K C 1.605 178.246 176.600 0.068 0.000 1.051 66 K CA 1.566 57.897 56.287 0.073 0.000 0.949 66 K CB -0.490 32.051 32.500 0.069 0.000 0.726 66 K HN 0.048 nan 8.250 nan 0.000 0.443 67 D N -1.533 118.925 120.400 0.096 0.000 2.323 67 D HA 0.142 4.784 4.640 0.004 0.000 0.209 67 D C -0.398 175.784 176.300 -0.196 0.000 0.973 67 D CA 0.487 54.470 54.000 -0.027 0.000 0.874 67 D CB 0.099 40.874 40.800 -0.042 0.000 0.930 67 D HN 0.544 nan 8.370 nan 0.000 0.521 68 Y N -0.240 120.053 120.300 -0.013 0.000 2.598 68 Y HA 0.301 4.854 4.550 0.004 0.000 0.340 68 Y C -0.064 175.841 175.900 0.008 0.000 1.038 68 Y CA -1.574 56.522 58.100 -0.006 0.000 1.100 68 Y CB 1.109 39.559 38.460 -0.017 0.000 1.281 68 Y HN -0.374 nan 8.280 nan 0.000 0.488 69 D N 1.626 122.135 120.400 0.181 0.000 2.500 69 D HA 0.228 4.870 4.640 0.004 0.000 0.219 69 D C -1.034 175.344 176.300 0.129 0.000 1.137 69 D CA 0.056 54.126 54.000 0.118 0.000 0.946 69 D CB -0.142 40.710 40.800 0.086 0.000 1.022 69 D HN 0.418 nan 8.370 nan 0.000 0.518 70 L N 3.462 124.748 121.223 0.106 0.000 2.367 70 L HA 0.266 4.609 4.340 0.004 0.000 0.275 70 L C -0.097 176.820 176.870 0.079 0.000 1.129 70 L CA -0.661 54.227 54.840 0.080 0.000 0.839 70 L CB 1.158 43.248 42.059 0.050 0.000 1.133 70 L HN 0.255 nan 8.230 nan 0.000 0.453 71 V N 1.007 120.976 119.914 0.091 0.000 2.417 71 V HA 1.036 5.159 4.120 0.004 0.000 0.291 71 V C 0.145 176.280 176.094 0.067 0.000 1.024 71 V CA -0.234 62.127 62.300 0.102 0.000 0.861 71 V CB 0.895 32.833 31.823 0.191 0.000 0.985 71 V HN 0.938 nan 8.190 nan 0.000 0.436 81 D N 0.581 120.883 120.400 -0.163 0.000 2.406 81 D HA 0.459 5.102 4.640 0.004 0.000 0.234 81 D C 0.396 176.514 176.300 -0.303 0.000 1.196 81 D CA 0.912 54.809 54.000 -0.171 0.000 0.881 81 D CB 0.147 40.881 40.800 -0.109 0.000 1.205 81 D HN 0.744 nan 8.370 nan 0.000 0.453 82 S N -0.557 115.007 115.700 -0.226 0.000 2.592 82 S HA 0.496 4.969 4.470 0.004 0.000 0.271 82 S C -0.416 174.046 174.600 -0.231 0.000 1.326 82 S CA -0.377 57.670 58.200 -0.255 0.000 1.024 82 S CB 0.174 63.315 63.200 -0.099 0.000 0.921 82 S HN 0.393 nan 8.310 nan 0.000 0.527 83 F N 1.494 121.451 119.950 0.012 0.000 2.438 83 F HA 0.366 4.895 4.527 0.003 0.000 0.356 83 F C 1.479 177.301 175.800 0.036 0.000 1.099 83 F CA -0.880 57.135 58.000 0.025 0.000 1.185 83 F CB 0.365 39.377 39.000 0.021 0.000 1.115 83 F HN 0.732 nan 8.300 nan 0.000 0.526 84 G N 1.857 110.799 108.800 0.237 0.000 2.539 84 G HA2 0.337 4.300 3.960 0.004 0.000 0.215 84 G HA3 0.337 4.300 3.960 0.004 0.000 0.215 84 G C 0.496 175.491 174.900 0.158 0.000 1.141 84 G CA 0.439 45.635 45.100 0.160 0.000 0.806 84 G HN 0.923 nan 8.290 nan 0.000 0.533 85 G N -0.283 108.621 108.800 0.174 0.000 2.719 85 G HA2 0.549 4.512 3.960 0.004 0.000 0.298 85 G HA3 0.549 4.512 3.960 0.004 0.000 0.298 85 G C -1.379 173.570 174.900 0.082 0.000 1.433 85 G CA -0.612 44.556 45.100 0.112 0.000 1.034 85 G HN 0.135 nan 8.290 nan 0.000 0.517 86 L N 2.603 123.896 121.223 0.117 0.000 2.342 86 L HA 0.518 4.860 4.340 0.004 0.000 0.276 86 L C -0.574 176.439 176.870 0.239 0.000 0.997 86 L CA -1.010 53.929 54.840 0.165 0.000 0.838 86 L CB 2.000 44.225 42.059 0.277 0.000 1.224 86 L HN 0.182 nan 8.230 nan 0.000 0.416 87 V N 3.635 123.628 119.914 0.133 0.000 2.448 87 V HA 0.404 4.526 4.120 0.004 0.000 0.295 87 V C -0.799 175.209 176.094 -0.143 0.000 1.025 87 V CA -0.523 61.799 62.300 0.037 0.000 0.859 87 V CB 2.089 33.868 31.823 -0.073 0.000 0.988 87 V HN 0.423 nan 8.190 nan 0.000 0.431 88 F N 4.021 123.785 119.950 -0.311 0.000 2.449 88 F HA 0.540 5.069 4.527 0.004 0.000 0.342 88 F C -0.052 175.534 175.800 -0.358 0.000 1.127 88 F CA -1.055 56.540 58.000 -0.674 0.000 0.975 88 F CB 1.429 40.015 39.000 -0.690 0.000 1.146 88 F HN 0.543 nan 8.300 nan 0.000 0.444 89 D N 5.011 124.728 120.400 -1.139 0.000 2.374 89 D HA 0.285 4.928 4.640 0.004 0.000 0.240 89 D C 0.568 176.176 176.300 -1.153 0.000 1.229 89 D CA 0.203 53.694 54.000 -0.848 0.000 0.895 89 D CB 1.308 41.758 40.800 -0.583 0.000 1.046 89 D HN 0.663 nan 8.370 nan 0.000 0.498 90 A N 2.851 125.292 122.820 -0.631 0.000 2.251 90 A HA -0.027 4.295 4.320 0.004 0.000 0.209 90 A C 1.936 179.429 177.584 -0.152 0.000 1.187 90 A CA 0.843 52.715 52.037 -0.274 0.000 0.823 90 A CB -0.468 18.575 19.000 0.071 0.000 0.846 90 A HN 0.604 nan 8.150 nan 0.000 0.486 91 T N -3.342 111.106 114.554 -0.177 0.000 3.007 91 T HA -0.000 4.352 4.350 0.004 0.000 0.270 91 T C 1.643 176.294 174.700 -0.082 0.000 1.107 91 T CA 1.420 63.467 62.100 -0.087 0.000 1.118 91 T CB -0.385 68.434 68.868 -0.081 0.000 0.889 91 T HN 0.323 nan 8.240 nan 0.000 0.506 92 G N 1.055 109.782 108.800 -0.122 0.000 2.572 92 G HA2 0.227 4.189 3.960 0.004 0.000 0.216 92 G HA3 0.227 4.189 3.960 0.004 0.000 0.216 92 G C 0.574 175.451 174.900 -0.039 0.000 1.133 92 G CA -0.359 44.692 45.100 -0.081 0.000 0.791 92 G HN 0.605 nan 8.290 nan 0.000 0.538 93 I N 2.584 123.141 120.570 -0.022 0.000 2.483 93 I HA 0.076 4.249 4.170 0.004 0.000 0.291 93 I C 1.564 177.689 176.117 0.012 0.000 1.112 93 I CA 0.094 61.403 61.300 0.014 0.000 1.350 93 I CB 1.172 39.201 38.000 0.048 0.000 1.419 93 I HN 0.061 nan 8.210 nan 0.000 0.523 94 T N 1.421 115.980 114.554 0.008 0.000 3.069 94 T HA 0.203 4.555 4.350 0.004 0.000 0.252 94 T C 0.272 174.977 174.700 0.008 0.000 1.053 94 T CA -0.263 61.840 62.100 0.005 0.000 0.964 94 T CB -0.074 68.793 68.868 -0.002 0.000 1.005 94 T HN 0.728 nan 8.240 nan 0.000 0.532 95 E N -0.212 119.996 120.200 0.014 0.000 2.407 95 E HA 0.373 4.725 4.350 0.004 0.000 0.279 95 E C -2.849 173.762 176.600 0.019 0.000 1.012 95 E CA -2.236 54.172 56.400 0.013 0.000 0.800 95 E CB 1.029 30.734 29.700 0.009 0.000 1.276 95 E HN -0.219 nan 8.360 nan 0.000 0.452 96 P HA -0.200 nan 4.420 nan 0.000 0.216 96 P C 1.288 178.600 177.300 0.021 0.000 1.150 96 P CA 2.407 65.519 63.100 0.021 0.000 0.837 96 P CB 0.003 31.713 31.700 0.017 0.000 0.786 97 A N 0.000 122.831 122.820 0.018 0.000 1.997 97 A HA -0.179 4.144 4.320 0.004 0.000 0.221 97 A C 2.447 180.047 177.584 0.027 0.000 1.172 97 A CA 2.167 54.217 52.037 0.020 0.000 0.645 97 A CB -1.925 17.085 19.000 0.017 0.000 0.813 97 A HN 0.316 nan 8.150 nan 0.000 0.454 98 G N -0.597 108.221 108.800 0.029 0.000 2.509 98 G HA2 -0.037 3.925 3.960 0.004 0.000 0.218 98 G HA3 -0.037 3.925 3.960 0.004 0.000 0.218 98 G C 1.359 176.288 174.900 0.049 0.000 1.124 98 G CA 0.754 45.877 45.100 0.039 0.000 0.776 98 G HN 0.479 nan 8.290 nan 0.000 0.547 99 L N 0.359 121.603 121.223 0.035 0.000 2.353 99 L HA -0.037 4.305 4.340 0.004 0.000 0.220 99 L C 3.365 180.240 176.870 0.008 0.000 1.133 99 L CA 1.174 56.024 54.840 0.016 0.000 0.798 99 L CB -0.495 41.569 42.059 0.009 0.000 0.922 99 L HN 0.362 nan 8.230 nan 0.000 0.445 100 K N 0.793 121.217 120.400 0.040 0.000 2.173 100 K HA -0.186 4.136 4.320 0.004 0.000 0.207 100 K C 2.087 178.733 176.600 0.077 0.000 1.046 100 K CA 1.680 58.015 56.287 0.080 0.000 0.929 100 K CB -1.891 30.659 32.500 0.083 0.000 0.720 100 K HN 0.542 nan 8.250 nan 0.000 0.453 101 G N 0.722 109.550 108.800 0.045 0.000 2.442 101 G HA2 -0.168 3.794 3.960 0.004 0.000 0.219 101 G HA3 -0.168 3.794 3.960 0.004 0.000 0.219 101 G C 1.777 176.532 174.900 -0.242 0.000 1.141 101 G CA 0.964 46.087 45.100 0.037 0.000 0.763 101 G HN 0.475 nan 8.290 nan 0.000 0.554 102 L N -0.268 120.734 121.223 -0.368 0.000 2.012 102 L HA -0.158 4.185 4.340 0.004 0.000 0.210 102 L C 2.661 179.457 176.870 -0.123 0.000 1.073 102 L CA 1.788 56.242 54.840 -0.644 0.000 0.748 102 L CB -0.504 41.050 42.059 -0.841 0.000 0.891 102 L HN 0.393 nan 8.230 nan 0.000 0.431 103 H N 0.117 119.146 119.070 -0.069 0.000 2.326 103 H HA -0.139 4.420 4.556 0.004 0.000 0.301 103 H C 2.090 177.442 175.328 0.039 0.000 1.081 103 H CA 1.810 57.899 56.048 0.068 0.000 1.334 103 H CB 0.063 29.859 29.762 0.056 0.000 1.385 103 H HN 0.291 nan 8.280 nan 0.000 0.504 104 E N -0.850 119.230 120.200 -0.200 0.000 2.153 104 E HA -0.140 4.213 4.350 0.004 0.000 0.194 104 E C 1.671 178.167 176.600 -0.173 0.000 0.988 104 E CA 1.029 57.284 56.400 -0.242 0.000 0.811 104 E CB -0.167 29.493 29.700 -0.066 0.000 0.746 104 E HN 0.476 nan 8.360 nan 0.000 0.466 105 F N -0.123 119.630 119.950 -0.328 0.000 2.118 105 F HA -0.084 4.445 4.527 0.003 0.000 0.293 105 F C 1.638 177.200 175.800 -0.396 0.000 1.102 105 F CA 1.253 59.006 58.000 -0.412 0.000 1.247 105 F CB -0.103 38.482 39.000 -0.692 0.000 1.017 105 F HN -0.106 nan 8.300 nan 0.000 0.475 106 F N 0.105 119.952 119.950 -0.172 0.000 2.270 106 F HA -0.045 4.484 4.527 0.004 0.000 0.295 106 F C 2.517 178.221 175.800 -0.161 0.000 1.087 106 F CA 1.469 59.369 58.000 -0.167 0.000 1.365 106 F CB -1.243 37.832 39.000 0.125 0.000 1.056 106 F HN -0.161 nan 8.300 nan 0.000 0.506 107 T N 1.191 115.764 114.554 0.032 0.000 2.720 107 T HA -0.114 4.238 4.350 0.004 0.000 0.268 107 T C -0.436 174.240 174.700 -0.039 0.000 1.037 107 T CA 1.602 63.709 62.100 0.011 0.000 1.144 107 T CB -1.192 67.633 68.868 -0.073 0.000 0.864 107 T HN 0.153 nan 8.240 nan 0.000 0.444 108 P HA 0.149 nan 4.420 nan 0.000 0.245 108 P C 1.172 178.433 177.300 -0.064 0.000 1.206 108 P CA 0.593 63.639 63.100 -0.090 0.000 0.781 108 P CB -0.129 31.499 31.700 -0.120 0.000 0.994 109 V N -4.864 114.984 119.914 -0.111 0.000 3.635 109 V HA 0.133 4.255 4.120 0.004 0.000 0.266 109 V C 2.253 178.406 176.094 0.099 0.000 1.316 109 V CA 0.167 62.453 62.300 -0.022 0.000 1.060 109 V CB -1.188 30.416 31.823 -0.366 0.000 0.820 109 V HN -0.135 nan 8.190 nan 0.000 0.447 110 L N 1.022 122.290 121.223 0.074 0.000 2.079 110 L HA -0.126 4.216 4.340 0.004 0.000 0.210 110 L C 3.399 180.327 176.870 0.095 0.000 1.081 110 L CA 2.363 57.271 54.840 0.113 0.000 0.752 110 L CB -0.811 41.305 42.059 0.095 0.000 0.896 110 L HN 0.505 nan 8.230 nan 0.000 0.433 111 R N -0.123 120.418 120.500 0.069 0.000 2.241 111 R HA -0.135 4.207 4.340 0.004 0.000 0.224 111 R C 1.566 177.891 176.300 0.041 0.000 1.101 111 R CA 1.813 57.939 56.100 0.043 0.000 0.995 111 R CB -1.434 28.881 30.300 0.025 0.000 0.870 111 R HN 0.461 nan 8.270 nan 0.000 0.463 112 N N -0.673 118.075 118.700 0.080 0.000 2.275 112 N HA 0.140 4.882 4.740 0.004 0.000 0.236 112 N C -0.736 174.827 175.510 0.087 0.000 1.154 112 N CA -0.405 52.657 53.050 0.021 0.000 0.866 112 N CB 0.060 38.503 38.487 -0.073 0.000 1.093 112 N HN 0.330 nan 8.380 nan 0.000 0.515 113 L N 0.672 121.984 121.223 0.148 0.000 2.349 113 L HA 0.551 4.894 4.340 0.004 0.000 0.275 113 L C 0.929 177.851 176.870 0.086 0.000 1.115 113 L CA -0.208 54.733 54.840 0.169 0.000 0.820 113 L CB 0.654 42.803 42.059 0.149 0.000 1.135 113 L HN 0.109 nan 8.230 nan 0.000 0.445 114 G N 3.018 111.871 108.800 0.088 0.000 2.580 114 G HA2 0.490 4.452 3.960 0.004 0.000 0.278 114 G HA3 0.490 4.452 3.960 0.004 0.000 0.278 114 G C -0.277 174.648 174.900 0.042 0.000 1.212 114 G CA -0.324 44.804 45.100 0.046 0.000 0.939 114 G HN 0.976 nan 8.290 nan 0.000 0.513 115 R N -1.557 118.959 120.500 0.026 0.000 2.494 115 R HA 0.214 4.556 4.340 0.004 0.000 0.291 115 R C 1.066 177.385 176.300 0.033 0.000 0.953 115 R CA 0.492 56.606 56.100 0.024 0.000 1.098 115 R CB -1.805 28.505 30.300 0.016 0.000 0.911 115 R HN 1.565 nan 8.270 nan 0.000 0.407 116 C N 1.526 120.846 119.300 0.033 0.000 4.268 116 C HA -0.123 4.339 4.460 0.004 0.000 0.299 116 C C 1.528 176.543 174.990 0.042 0.000 1.429 116 C CA 0.043 59.083 59.018 0.036 0.000 2.018 116 C CB -2.405 25.356 27.740 0.036 0.000 1.277 116 C HN 1.480 nan 8.230 nan 0.000 0.767 117 G N 0.212 109.043 108.800 0.052 0.000 2.664 117 G HA2 0.466 4.428 3.960 0.004 0.000 0.242 117 G HA3 0.466 4.428 3.960 0.004 0.000 0.242 117 G C -0.030 174.903 174.900 0.056 0.000 1.225 117 G CA -0.308 44.834 45.100 0.070 0.000 0.849 117 G HN 0.503 nan 8.290 nan 0.000 0.581 118 R N -0.042 120.497 120.500 0.065 0.000 2.439 118 R HA 0.399 4.741 4.340 0.004 0.000 0.310 118 R C -1.177 175.172 176.300 0.083 0.000 0.955 118 R CA -0.721 55.405 56.100 0.044 0.000 0.853 118 R CB 1.779 32.087 30.300 0.015 0.000 1.171 118 R HN 0.266 nan 8.270 nan 0.000 0.449 119 V N 3.824 123.791 119.914 0.089 0.000 2.398 119 V HA 0.440 4.562 4.120 0.004 0.000 0.286 119 V C -0.181 175.991 176.094 0.130 0.000 1.026 119 V CA -0.678 61.724 62.300 0.169 0.000 0.868 119 V CB 1.987 33.889 31.823 0.131 0.000 0.982 119 V HN 0.391 nan 8.190 nan 0.000 0.443 120 V N 5.715 125.731 119.914 0.170 0.000 2.588 120 V HA 0.489 4.611 4.120 0.004 0.000 0.304 120 V C -0.333 175.874 176.094 0.189 0.000 1.042 120 V CA -0.693 61.668 62.300 0.103 0.000 0.877 120 V CB 2.172 33.993 31.823 -0.003 0.000 0.996 120 V HN 0.549 nan 8.190 nan 0.000 0.425 121 V N 5.260 125.278 119.914 0.172 0.000 2.427 121 V HA 0.489 4.611 4.120 0.004 0.000 0.286 121 V C -0.186 175.915 176.094 0.012 0.000 1.034 121 V CA -0.489 61.923 62.300 0.186 0.000 0.893 121 V CB 1.933 33.909 31.823 0.255 0.000 0.982 121 V HN 0.636 nan 8.190 nan 0.000 0.452 122 V N 4.330 124.214 119.914 -0.051 0.000 2.417 122 V HA 0.846 4.968 4.120 0.004 0.000 0.291 122 V C 0.617 176.663 176.094 -0.080 0.000 1.024 122 V CA -0.128 62.117 62.300 -0.091 0.000 0.861 122 V CB 1.314 33.072 31.823 -0.109 0.000 0.985 122 V HN 0.969 nan 8.190 nan 0.000 0.436 123 G N 2.482 111.265 108.800 -0.027 0.000 2.714 123 G HA2 0.691 4.653 3.960 0.004 0.000 0.292 123 G HA3 0.691 4.653 3.960 0.004 0.000 0.292 123 G C -0.229 174.808 174.900 0.228 0.000 1.308 123 G CA -0.526 44.640 45.100 0.110 0.000 0.964 123 G HN 0.982 nan 8.290 nan 0.000 0.484 124 G N -0.397 108.525 108.800 0.203 0.000 2.372 124 G HA2 0.449 4.411 3.960 0.004 0.000 0.283 124 G HA3 0.449 4.411 3.960 0.004 0.000 0.283 124 G C 0.312 175.274 174.900 0.103 0.000 1.177 124 G CA -0.131 45.048 45.100 0.132 0.000 0.842 124 G HN 0.589 nan 8.290 nan 0.000 0.503 125 T N 5.122 119.681 114.554 0.008 0.000 2.750 125 T HA 0.047 4.400 4.350 0.004 0.000 0.277 125 T C -1.315 173.224 174.700 -0.268 0.000 0.996 125 T CA -0.224 61.738 62.100 -0.230 0.000 1.195 125 T CB 1.208 70.020 68.868 -0.094 0.000 0.963 125 T HN 0.305 nan 8.240 nan 0.000 0.516 126 P HA -0.060 nan 4.420 nan 0.000 0.217 126 P C 1.271 178.483 177.300 -0.148 0.000 1.150 126 P CA 0.785 63.737 63.100 -0.245 0.000 0.832 126 P CB 0.174 31.707 31.700 -0.279 0.000 0.787 127 E N -0.259 119.852 120.200 -0.150 0.000 2.265 127 E HA -0.088 4.264 4.350 0.004 0.000 0.196 127 E C 1.760 178.319 176.600 -0.068 0.000 0.996 127 E CA 1.309 57.654 56.400 -0.091 0.000 0.832 127 E CB -0.925 28.727 29.700 -0.079 0.000 0.756 127 E HN 0.222 nan 8.360 nan 0.000 0.491 128 A N 0.117 122.893 122.820 -0.073 0.000 2.387 128 A HA 0.552 4.874 4.320 0.004 0.000 0.234 128 A C 1.018 178.579 177.584 -0.039 0.000 1.253 128 A CA 0.213 52.222 52.037 -0.047 0.000 0.894 128 A CB -0.034 18.942 19.000 -0.040 0.000 0.963 128 A HN 0.201 nan 8.150 nan 0.000 0.508 129 A N -0.707 122.086 122.820 -0.045 0.000 2.406 129 A HA 0.522 4.844 4.320 0.004 0.000 0.243 129 A C 1.490 179.060 177.584 -0.024 0.000 1.082 129 A CA 0.337 52.356 52.037 -0.030 0.000 0.786 129 A CB 0.142 19.125 19.000 -0.029 0.000 1.029 129 A HN 1.124 nan 8.150 nan 0.000 0.495 130 A N 0.614 123.424 122.820 -0.018 0.000 2.072 130 A HA 0.361 4.683 4.320 0.004 0.000 0.216 130 A C 1.151 178.727 177.584 -0.015 0.000 1.156 130 A CA 1.330 53.358 52.037 -0.015 0.000 0.701 130 A CB -0.503 18.489 19.000 -0.013 0.000 0.816 130 A HN 1.596 nan 8.150 nan 0.000 0.458 131 S N -2.461 113.231 115.700 -0.014 0.000 2.570 131 S HA 0.415 4.888 4.470 0.004 0.000 0.286 131 S C 0.775 175.366 174.600 -0.014 0.000 1.099 131 S CA 0.186 58.379 58.200 -0.013 0.000 0.913 131 S CB 1.211 64.406 63.200 -0.009 0.000 1.085 131 S HN 0.521 nan 8.310 nan 0.000 0.480 132 T N 0.378 114.923 114.554 -0.014 0.000 2.759 132 T HA -0.186 4.166 4.350 0.004 0.000 0.269 132 T C 1.367 176.061 174.700 -0.011 0.000 1.042 132 T CA 1.669 63.760 62.100 -0.015 0.000 1.140 132 T CB -0.854 68.005 68.868 -0.016 0.000 0.864 132 T HN 0.533 nan 8.240 nan 0.000 0.455 133 N N 1.442 120.138 118.700 -0.007 0.000 2.149 133 N HA -0.091 4.651 4.740 0.004 0.000 0.188 133 N C 1.871 177.382 175.510 0.002 0.000 1.019 133 N CA 1.636 54.685 53.050 -0.002 0.000 0.857 133 N CB -0.401 38.086 38.487 -0.001 0.000 0.997 133 N HN 0.780 nan 8.380 nan 0.000 0.426 134 E N 0.612 120.810 120.200 -0.002 0.000 2.076 134 E HA -0.104 4.248 4.350 0.004 0.000 0.190 134 E C 2.080 178.680 176.600 -0.001 0.000 0.979 134 E CA 0.372 56.773 56.400 0.001 0.000 0.807 134 E CB 0.123 29.821 29.700 -0.004 0.000 0.761 134 E HN 0.203 nan 8.360 nan 0.000 0.454 135 R N 0.539 121.031 120.500 -0.013 0.000 2.083 135 R HA -0.151 4.191 4.340 0.004 0.000 0.237 135 R C 2.320 178.615 176.300 -0.010 0.000 1.137 135 R CA 1.737 57.821 56.100 -0.026 0.000 0.951 135 R CB -0.294 29.986 30.300 -0.034 0.000 0.851 135 R HN 0.241 nan 8.270 nan 0.000 0.434 136 I N 0.598 121.167 120.570 -0.001 0.000 2.179 136 I HA -0.252 3.921 4.170 0.004 0.000 0.242 136 I C 2.588 178.721 176.117 0.028 0.000 1.088 136 I CA 1.362 62.667 61.300 0.008 0.000 1.357 136 I CB -0.391 37.612 38.000 0.005 0.000 1.051 136 I HN 0.344 nan 8.210 nan 0.000 0.409 137 A N 0.059 122.897 122.820 0.030 0.000 1.877 137 A HA -0.234 4.088 4.320 0.004 0.000 0.216 137 A C 2.262 179.891 177.584 0.074 0.000 1.186 137 A CA 1.438 53.502 52.037 0.045 0.000 0.620 137 A CB -0.526 18.497 19.000 0.038 0.000 0.822 137 A HN 0.395 nan 8.150 nan 0.000 0.443 138 Q N -0.916 118.931 119.800 0.078 0.000 2.167 138 Q HA -0.152 4.191 4.340 0.004 0.000 0.202 138 Q C 2.157 178.281 176.000 0.205 0.000 0.970 138 Q CA 1.661 57.555 55.803 0.152 0.000 0.855 138 Q CB -0.387 28.423 28.738 0.120 0.000 0.911 138 Q HN 0.643 nan 8.270 nan 0.000 0.438 139 R N 1.104 121.662 120.500 0.097 0.000 2.115 139 R HA -0.008 4.334 4.340 0.004 0.000 0.230 139 R C 1.939 178.325 176.300 0.144 0.000 1.111 139 R CA 1.375 57.537 56.100 0.104 0.000 0.976 139 R CB -0.634 29.684 30.300 0.031 0.000 0.870 139 R HN 0.187 nan 8.270 nan 0.000 0.445 140 A N 0.649 123.538 122.820 0.115 0.000 2.019 140 A HA -0.082 4.240 4.320 0.004 0.000 0.219 140 A C 2.099 179.770 177.584 0.144 0.000 1.164 140 A CA 1.359 53.460 52.037 0.108 0.000 0.644 140 A CB -0.605 18.443 19.000 0.080 0.000 0.805 140 A HN 0.379 nan 8.150 nan 0.000 0.449 141 L N -0.783 120.540 121.223 0.167 0.000 2.187 141 L HA -0.229 4.113 4.340 0.004 0.000 0.213 141 L C 2.518 179.504 176.870 0.194 0.000 1.100 141 L CA 1.767 56.711 54.840 0.172 0.000 0.765 141 L CB -0.543 41.601 42.059 0.142 0.000 0.904 141 L HN 0.594 nan 8.230 nan 0.000 0.437 142 E N 0.504 120.812 120.200 0.179 0.000 2.106 142 E HA -0.166 4.187 4.350 0.004 0.000 0.192 142 E C 2.232 178.898 176.600 0.110 0.000 0.984 142 E CA 1.020 57.502 56.400 0.136 0.000 0.806 142 E CB -0.095 29.692 29.700 0.146 0.000 0.750 142 E HN 0.449 nan 8.360 nan 0.000 0.458 143 G N 0.474 109.344 108.800 0.117 0.000 2.422 143 G HA2 -0.297 3.666 3.960 0.004 0.000 0.218 143 G HA3 -0.297 3.666 3.960 0.004 0.000 0.218 143 G C 1.334 176.282 174.900 0.080 0.000 1.146 143 G CA 0.681 45.831 45.100 0.082 0.000 0.769 143 G HN 0.372 nan 8.290 nan 0.000 0.547 144 F N 2.570 122.515 119.950 -0.008 0.000 2.051 144 F HA -0.156 4.373 4.527 0.004 0.000 0.296 144 F C 3.120 178.874 175.800 -0.077 0.000 1.122 144 F CA 2.647 60.622 58.000 -0.041 0.000 1.201 144 F CB -0.555 38.426 39.000 -0.030 0.000 0.978 144 F HN 0.220 nan 8.300 nan 0.000 0.472 145 T N -1.251 113.354 114.554 0.085 0.000 2.777 145 T HA -0.153 4.199 4.350 0.004 0.000 0.266 145 T C 2.071 176.692 174.700 -0.132 0.000 1.040 145 T CA 1.319 63.396 62.100 -0.038 0.000 1.141 145 T CB -0.670 68.249 68.868 0.085 0.000 0.868 145 T HN 0.312 nan 8.240 nan 0.000 0.444 146 R N 1.067 121.525 120.500 -0.069 0.000 2.120 146 R HA 0.030 4.372 4.340 0.004 0.000 0.234 146 R C 2.975 179.203 176.300 -0.121 0.000 1.123 146 R CA 1.444 57.501 56.100 -0.072 0.000 0.975 146 R CB -0.430 29.853 30.300 -0.029 0.000 0.866 146 R HN 0.396 nan 8.270 nan 0.000 0.446 147 S N 1.228 116.827 115.700 -0.168 0.000 2.345 147 S HA -0.107 4.365 4.470 0.004 0.000 0.220 147 S C 1.794 176.236 174.600 -0.262 0.000 1.031 147 S CA 0.827 58.910 58.200 -0.195 0.000 0.996 147 S CB -0.236 62.844 63.200 -0.200 0.000 0.882 147 S HN 0.141 nan 8.310 nan 0.000 0.445 148 L N 2.323 123.287 121.223 -0.431 0.000 2.079 148 L HA -0.014 4.329 4.340 0.004 0.000 0.210 148 L C 2.229 178.944 176.870 -0.259 0.000 1.081 148 L CA 1.879 56.453 54.840 -0.443 0.000 0.752 148 L CB -1.374 40.251 42.059 -0.722 0.000 0.896 148 L HN 0.334 nan 8.230 nan 0.000 0.433 149 G N -0.954 107.723 108.800 -0.206 0.000 2.450 149 G HA2 -0.303 3.659 3.960 0.004 0.000 0.220 149 G HA3 -0.303 3.659 3.960 0.004 0.000 0.220 149 G C 1.655 176.493 174.900 -0.104 0.000 1.130 149 G CA 0.836 45.860 45.100 -0.126 0.000 0.760 149 G HN 0.434 nan 8.290 nan 0.000 0.557 150 K N -0.027 120.305 120.400 -0.112 0.000 2.444 150 K HA 0.135 4.458 4.320 0.004 0.000 0.193 150 K C 1.743 178.293 176.600 -0.083 0.000 1.024 150 K CA 0.308 56.543 56.287 -0.086 0.000 1.077 150 K CB 0.277 32.729 32.500 -0.079 0.000 0.833 150 K HN 0.386 nan 8.250 nan 0.000 0.517 151 E N 0.011 120.149 120.200 -0.103 0.000 2.434 151 E HA 0.115 4.467 4.350 0.004 0.000 0.207 151 E C -0.031 176.529 176.600 -0.066 0.000 0.929 151 E CA -0.142 56.205 56.400 -0.087 0.000 1.001 151 E CB 0.516 30.149 29.700 -0.113 0.000 1.016 151 E HN 0.131 nan 8.360 nan 0.000 0.502 152 L N 1.960 123.142 121.223 -0.068 0.000 2.467 152 L HA 0.199 4.541 4.340 0.004 0.000 0.270 152 L C 0.695 177.551 176.870 -0.022 0.000 1.205 152 L CA 0.216 55.032 54.840 -0.039 0.000 0.828 152 L CB 0.319 42.357 42.059 -0.036 0.000 1.101 152 L HN -0.049 nan 8.230 nan 0.000 0.479 153 R N 1.138 121.634 120.500 -0.007 0.000 2.856 153 R HA 0.515 4.858 4.340 0.004 0.000 0.258 153 R C -0.278 176.027 176.300 0.008 0.000 1.066 153 R CA -1.007 55.092 56.100 -0.001 0.000 1.045 153 R CB 1.238 31.538 30.300 0.000 0.000 1.178 153 R HN 0.476 nan 8.270 nan 0.000 0.499 154 R N 0.073 120.578 120.500 0.009 0.000 3.422 154 R HA -0.217 4.126 4.340 0.004 0.000 0.267 154 R C 0.579 176.892 176.300 0.021 0.000 1.074 154 R CA 0.529 56.638 56.100 0.014 0.000 0.718 154 R CB -2.033 28.275 30.300 0.014 0.000 1.157 154 R HN 1.198 nan 8.270 nan 0.000 0.440 155 G N -1.925 106.888 108.800 0.022 0.000 2.179 155 G HA2 -0.317 3.646 3.960 0.004 0.000 0.260 155 G HA3 -0.317 3.646 3.960 0.004 0.000 0.260 155 G C 0.375 175.292 174.900 0.027 0.000 0.977 155 G CA 0.294 45.413 45.100 0.032 0.000 0.641 155 G HN 0.964 nan 8.290 nan 0.000 0.533 156 A N 0.109 122.941 122.820 0.020 0.000 2.425 156 A HA 0.728 5.050 4.320 0.004 0.000 0.242 156 A C 0.877 178.464 177.584 0.004 0.000 1.077 156 A CA 1.452 53.501 52.037 0.020 0.000 0.781 156 A CB 0.353 19.370 19.000 0.028 0.000 1.020 156 A HN 1.877 nan 8.150 nan 0.000 0.494 157 T N -1.457 113.099 114.554 0.003 0.000 2.907 157 T HA 0.799 5.151 4.350 0.004 0.000 0.290 157 T C -0.224 174.470 174.700 -0.010 0.000 1.066 157 T CA -0.021 62.072 62.100 -0.012 0.000 1.012 157 T CB 1.478 70.340 68.868 -0.011 0.000 1.184 157 T HN 1.294 nan 8.240 nan 0.000 0.522 158 T N -1.697 112.846 114.554 -0.018 0.000 2.908 158 T HA 0.850 5.203 4.350 0.004 0.000 0.290 158 T C -0.528 174.189 174.700 0.028 0.000 1.034 158 T CA -0.823 61.270 62.100 -0.011 0.000 1.010 158 T CB 1.493 70.323 68.868 -0.064 0.000 1.068 158 T HN 1.365 nan 8.240 nan 0.000 0.481 159 A N 1.535 124.384 122.820 0.049 0.000 2.539 159 A HA 0.787 5.109 4.320 0.004 0.000 0.296 159 A C -1.630 176.004 177.584 0.083 0.000 1.073 159 A CA -0.893 51.206 52.037 0.103 0.000 0.700 159 A CB 1.766 20.810 19.000 0.073 0.000 1.296 159 A HN 0.985 nan 8.150 nan 0.000 0.405 160 L N 1.826 123.116 121.223 0.111 0.000 2.333 160 L HA 0.757 5.100 4.340 0.004 0.000 0.280 160 L C -1.190 175.687 176.870 0.012 0.000 1.004 160 L CA -0.380 54.451 54.840 -0.015 0.000 0.820 160 L CB 1.759 43.749 42.059 -0.114 0.000 1.247 160 L HN 0.446 nan 8.230 nan 0.000 0.416 161 V N 5.725 125.583 119.914 -0.094 0.000 2.409 161 V HA 0.430 4.552 4.120 0.004 0.000 0.291 161 V C -0.896 175.125 176.094 -0.122 0.000 1.020 161 V CA -0.582 61.702 62.300 -0.027 0.000 0.848 161 V CB 1.267 33.069 31.823 -0.035 0.000 0.990 161 V HN 0.556 nan 8.190 nan 0.000 0.430 162 Y N 4.571 124.936 120.300 0.108 0.000 2.361 162 Y HA 0.721 5.273 4.550 0.004 0.000 0.332 162 Y C -0.129 175.801 175.900 0.050 0.000 1.101 162 Y CA -0.980 57.158 58.100 0.063 0.000 1.137 162 Y CB 1.739 40.235 38.460 0.059 0.000 1.207 162 Y HN 0.511 nan 8.280 nan 0.000 0.463 163 L N 2.215 123.557 121.223 0.199 0.000 2.385 163 L HA 0.513 4.856 4.340 0.004 0.000 0.273 163 L C -0.054 176.865 176.870 0.081 0.000 0.990 163 L CA -0.568 54.335 54.840 0.106 0.000 0.821 163 L CB 1.870 43.961 42.059 0.053 0.000 1.279 163 L HN 0.601 nan 8.230 nan 0.000 0.412 164 S N 5.837 121.572 115.700 0.058 0.000 2.558 164 S HA 0.181 4.653 4.470 0.004 0.000 0.293 164 S C -1.488 173.123 174.600 0.019 0.000 1.292 164 S CA -0.392 57.827 58.200 0.031 0.000 1.063 164 S CB 0.493 63.707 63.200 0.024 0.000 0.831 164 S HN 0.669 nan 8.310 nan 0.000 0.499 165 P HA 0.012 nan 4.420 nan 0.000 0.234 165 P C 0.206 177.506 177.300 -0.001 0.000 1.167 165 P CA 0.689 63.789 63.100 0.001 0.000 0.763 165 P CB 0.052 31.749 31.700 -0.006 0.000 0.835 166 D N -0.176 120.225 120.400 0.002 0.000 2.349 166 D HA 0.097 4.740 4.640 0.004 0.000 0.215 166 D C 0.993 177.296 176.300 0.004 0.000 1.016 166 D CA 0.117 54.117 54.000 0.001 0.000 0.870 166 D CB -0.012 40.789 40.800 0.001 0.000 0.917 166 D HN 0.101 nan 8.370 nan 0.000 0.524 167 A N 1.417 124.242 122.820 0.007 0.000 2.561 167 A HA -0.021 4.301 4.320 0.004 0.000 0.234 167 A C 0.767 178.353 177.584 0.003 0.000 1.055 167 A CA 0.214 52.256 52.037 0.008 0.000 0.756 167 A CB 0.350 19.357 19.000 0.012 0.000 0.986 167 A HN -0.030 nan 8.150 nan 0.000 0.505 168 K N 2.355 122.757 120.400 0.004 0.000 2.230 168 K HA 0.136 4.458 4.320 0.004 0.000 0.253 168 K C -1.665 174.933 176.600 -0.003 0.000 1.008 168 K CA -1.160 55.127 56.287 0.001 0.000 0.910 168 K CB 0.072 32.574 32.500 0.003 0.000 0.994 168 K HN 0.393 nan 8.250 nan 0.000 0.495 169 P HA -0.214 nan 4.420 nan 0.000 0.216 169 P C 0.798 178.091 177.300 -0.013 0.000 1.153 169 P CA 1.428 64.520 63.100 -0.013 0.000 0.858 169 P CB 0.112 31.804 31.700 -0.013 0.000 0.789 170 A N 0.054 122.872 122.820 -0.005 0.000 2.125 170 A HA 0.171 4.493 4.320 0.004 0.000 0.219 170 A C 1.426 179.011 177.584 0.001 0.000 1.156 170 A CA 1.057 53.094 52.037 -0.000 0.000 0.671 170 A CB -1.502 17.503 19.000 0.009 0.000 0.794 170 A HN 0.201 nan 8.150 nan 0.000 0.459 171 A N -1.247 121.573 122.820 0.000 0.000 2.704 171 A HA -0.240 4.082 4.320 0.004 0.000 0.299 171 A C 1.632 179.226 177.584 0.017 0.000 1.507 171 A CA 1.842 53.881 52.037 0.002 0.000 0.776 171 A CB -2.685 16.306 19.000 -0.014 0.000 1.027 171 A HN 1.580 nan 8.150 nan 0.000 0.475 172 T N -3.441 111.131 114.554 0.030 0.000 2.803 172 T HA 0.009 4.361 4.350 0.004 0.000 0.269 172 T C 1.940 176.682 174.700 0.070 0.000 1.052 172 T CA 1.848 63.981 62.100 0.055 0.000 1.136 172 T CB -0.684 68.218 68.868 0.057 0.000 0.864 172 T HN 1.543 nan 8.240 nan 0.000 0.467 173 G N 0.873 109.704 108.800 0.053 0.000 2.559 173 G HA2 0.036 3.998 3.960 0.004 0.000 0.216 173 G HA3 0.036 3.998 3.960 0.004 0.000 0.216 173 G C 1.327 176.265 174.900 0.063 0.000 1.126 173 G CA 0.657 45.792 45.100 0.060 0.000 0.778 173 G HN 0.530 nan 8.290 nan 0.000 0.543 174 L N -0.019 121.230 121.223 0.044 0.000 2.446 174 L HA 0.319 4.662 4.340 0.004 0.000 0.219 174 L C 2.241 179.116 176.870 0.008 0.000 1.116 174 L CA 1.231 56.084 54.840 0.021 0.000 0.844 174 L CB -0.104 41.951 42.059 -0.006 0.000 0.970 174 L HN 0.320 nan 8.230 nan 0.000 0.457 175 E N -0.600 119.625 120.200 0.041 0.000 2.077 175 E HA -0.220 4.132 4.350 0.004 0.000 0.193 175 E C 2.160 178.723 176.600 -0.062 0.000 0.989 175 E CA 1.459 57.855 56.400 -0.007 0.000 0.800 175 E CB 0.004 29.769 29.700 0.107 0.000 0.746 175 E HN 0.714 nan 8.360 nan 0.000 0.452 176 S N -0.685 115.074 115.700 0.098 0.000 2.383 176 S HA -0.111 4.361 4.470 0.004 0.000 0.227 176 S C 2.067 176.703 174.600 0.060 0.000 1.026 176 S CA 1.409 59.691 58.200 0.136 0.000 0.981 176 S CB -0.473 62.894 63.200 0.279 0.000 0.818 176 S HN 0.159 nan 8.310 nan 0.000 0.472 177 T N 2.910 117.483 114.554 0.031 0.000 2.737 177 T HA 0.050 4.402 4.350 0.004 0.000 0.265 177 T C 1.922 176.571 174.700 -0.086 0.000 1.038 177 T CA 1.532 63.621 62.100 -0.019 0.000 1.144 177 T CB -0.338 68.500 68.868 -0.051 0.000 0.866 177 T HN 0.254 nan 8.240 nan 0.000 0.434 178 M N 1.054 120.581 119.600 -0.122 0.000 2.117 178 M HA 0.011 4.493 4.480 0.004 0.000 0.262 178 M C 2.261 178.462 176.300 -0.166 0.000 1.065 178 M CA 1.475 56.672 55.300 -0.172 0.000 1.114 178 M CB -1.046 31.439 32.600 -0.192 0.000 1.361 178 M HN 0.196 nan 8.290 nan 0.000 0.408 179 R N -1.104 119.295 120.500 -0.169 0.000 2.115 179 R HA -0.125 4.217 4.340 0.004 0.000 0.230 179 R C 2.113 178.418 176.300 0.009 0.000 1.111 179 R CA 1.113 57.135 56.100 -0.130 0.000 0.976 179 R CB -0.476 29.595 30.300 -0.383 0.000 0.870 179 R HN 0.265 nan 8.270 nan 0.000 0.445 180 F N 1.428 121.318 119.950 -0.100 0.000 2.113 180 F HA -0.119 4.410 4.527 0.003 0.000 0.297 180 F C 1.740 177.512 175.800 -0.047 0.000 1.103 180 F CA 1.377 59.350 58.000 -0.046 0.000 1.248 180 F CB -0.294 38.687 39.000 -0.032 0.000 0.999 180 F HN -0.126 nan 8.300 nan 0.000 0.475 181 L N 0.092 121.144 121.223 -0.285 0.000 2.027 181 L HA -0.133 4.209 4.340 0.004 0.000 0.206 181 L C 1.304 178.040 176.870 -0.223 0.000 1.074 181 L CA 0.828 55.443 54.840 -0.375 0.000 0.745 181 L CB -0.645 41.234 42.059 -0.300 0.000 0.898 181 L HN 0.058 nan 8.230 nan 0.000 0.433 182 L N 0.887 122.036 121.223 -0.123 0.000 2.672 182 L HA 0.120 4.462 4.340 0.004 0.000 0.238 182 L C 0.206 177.150 176.870 0.124 0.000 1.392 182 L CA -0.261 54.577 54.840 -0.002 0.000 1.238 182 L CB -0.809 41.191 42.059 -0.097 0.000 1.548 182 L HN 0.285 nan 8.230 nan 0.000 0.423 183 S N -1.574 114.133 115.700 0.011 0.000 2.636 183 S HA 0.543 5.015 4.470 0.004 0.000 0.268 183 S C 0.282 174.881 174.600 -0.002 0.000 1.159 183 S CA -0.198 58.026 58.200 0.040 0.000 0.815 183 S CB 1.498 64.737 63.200 0.065 0.000 1.130 183 S HN 0.064 nan 8.310 nan 0.000 0.471 184 A N 0.448 123.304 122.820 0.060 0.000 2.206 184 A HA 0.204 4.526 4.320 0.004 0.000 0.211 184 A C 1.734 179.366 177.584 0.081 0.000 1.158 184 A CA 0.736 52.813 52.037 0.067 0.000 0.761 184 A CB -0.694 18.361 19.000 0.091 0.000 0.801 184 A HN 0.764 nan 8.150 nan 0.000 0.473 185 K N 0.685 121.130 120.400 0.076 0.000 2.097 185 K HA -0.093 4.229 4.320 0.004 0.000 0.206 185 K C 1.649 178.249 176.600 0.001 0.000 1.049 185 K CA 1.487 57.838 56.287 0.106 0.000 0.933 185 K CB -0.168 32.436 32.500 0.174 0.000 0.717 185 K HN 0.579 nan 8.250 nan 0.000 0.442 186 S N 0.324 115.812 115.700 -0.352 0.000 2.803 186 S HA 0.195 4.668 4.470 0.004 0.000 0.228 186 S C 1.646 176.193 174.600 -0.088 0.000 0.953 186 S CA 0.196 58.113 58.200 -0.473 0.000 0.983 186 S CB 0.103 62.789 63.200 -0.857 0.000 0.784 186 S HN 0.251 nan 8.310 nan 0.000 0.498 187 A N 1.182 124.022 122.820 0.034 0.000 1.917 187 A HA -0.130 4.192 4.320 0.004 0.000 0.219 187 A C 1.735 179.429 177.584 0.184 0.000 1.182 187 A CA 1.437 53.534 52.037 0.099 0.000 0.633 187 A CB -0.881 18.193 19.000 0.122 0.000 0.819 187 A HN 0.715 nan 8.150 nan 0.000 0.448 188 Y N -0.551 119.785 120.300 0.060 0.000 2.485 188 Y HA 0.349 4.901 4.550 0.004 0.000 0.260 188 Y C 0.066 176.022 175.900 0.093 0.000 1.173 188 Y CA -0.852 57.294 58.100 0.076 0.000 1.252 188 Y CB 0.403 38.918 38.460 0.092 0.000 1.123 188 Y HN 0.001 nan 8.280 nan 0.000 0.524 189 V N 1.849 121.830 119.914 0.112 0.000 2.364 189 V HA 0.327 4.449 4.120 0.004 0.000 0.272 189 V C -0.778 175.342 176.094 0.045 0.000 1.036 189 V CA -0.473 61.891 62.300 0.108 0.000 0.880 189 V CB 1.283 33.269 31.823 0.271 0.000 0.991 189 V HN 0.069 nan 8.190 nan 0.000 0.460 190 D N 3.032 123.432 120.400 -0.001 0.000 2.977 190 D HA 0.541 5.183 4.640 0.004 0.000 0.220 190 D C 0.619 176.910 176.300 -0.015 0.000 1.267 190 D CA 0.591 54.577 54.000 -0.023 0.000 0.884 190 D CB 1.906 42.651 40.800 -0.091 0.000 1.667 190 D HN 0.738 nan 8.370 nan 0.000 0.536 191 G N 2.307 111.110 108.800 0.005 0.000 2.184 191 G HA2 -0.250 3.712 3.960 0.004 0.000 0.264 191 G HA3 -0.250 3.712 3.960 0.004 0.000 0.264 191 G C 0.360 175.274 174.900 0.024 0.000 0.975 191 G CA 0.397 45.496 45.100 -0.003 0.000 0.642 191 G HN 0.486 nan 8.290 nan 0.000 0.536 192 Q N -0.606 119.233 119.800 0.064 0.000 2.237 192 Q HA 0.693 5.035 4.340 0.004 0.000 0.219 192 Q C 0.333 176.377 176.000 0.073 0.000 0.999 192 Q CA -0.498 55.320 55.803 0.025 0.000 0.959 192 Q CB 1.478 30.186 28.738 -0.050 0.000 1.173 192 Q HN 0.400 nan 8.270 nan 0.000 0.527 193 V N 1.264 121.154 119.914 -0.039 0.000 2.540 193 V HA 0.455 4.577 4.120 0.004 0.000 0.302 193 V C -0.932 175.093 176.094 -0.115 0.000 1.035 193 V CA -0.590 61.727 62.300 0.029 0.000 0.873 193 V CB 1.081 32.947 31.823 0.071 0.000 0.992 193 V HN 0.488 nan 8.190 nan 0.000 0.428 194 F N 1.921 121.900 119.950 0.047 0.000 2.480 194 F HA 0.678 5.208 4.527 0.004 0.000 0.329 194 F C 0.498 176.363 175.800 0.108 0.000 1.091 194 F CA -0.522 57.522 58.000 0.074 0.000 0.972 194 F CB 2.224 41.264 39.000 0.067 0.000 1.150 194 F HN 0.398 nan 8.300 nan 0.000 0.467 195 S N 2.402 118.256 115.700 0.256 0.000 2.707 195 S HA 0.687 5.159 4.470 0.004 0.000 0.312 195 S C -1.371 173.330 174.600 0.168 0.000 1.116 195 S CA -0.499 57.836 58.200 0.225 0.000 1.078 195 S CB 0.561 63.863 63.200 0.169 0.000 0.997 195 S HN 0.358 nan 8.310 nan 0.000 0.477 196 V N 5.047 125.057 119.914 0.160 0.000 2.398 196 V HA 0.638 4.761 4.120 0.004 0.000 0.286 196 V C 1.342 177.487 176.094 0.085 0.000 1.026 196 V CA -0.299 62.070 62.300 0.114 0.000 0.868 196 V CB 1.281 33.166 31.823 0.102 0.000 0.982 196 V HN 0.916 nan 8.190 nan 0.000 0.443 197 G N 2.899 111.738 108.800 0.064 0.000 2.485 197 G HA2 0.436 4.399 3.960 0.004 0.000 0.260 197 G HA3 0.436 4.399 3.960 0.004 0.000 0.260 197 G C 0.919 175.841 174.900 0.037 0.000 1.459 197 G CA 0.235 45.361 45.100 0.044 0.000 1.060 197 G HN 0.938 nan 8.290 nan 0.000 0.546 198 A N -1.397 121.439 122.820 0.026 0.000 2.169 198 A HA 0.285 4.607 4.320 0.004 0.000 0.210 198 A C 0.686 178.282 177.584 0.019 0.000 1.168 198 A CA 0.227 52.276 52.037 0.020 0.000 0.813 198 A CB -0.016 18.992 19.000 0.013 0.000 0.861 198 A HN 0.458 nan 8.150 nan 0.000 0.481 199 D N 1.866 122.278 120.400 0.021 0.000 2.399 199 D HA 0.223 4.866 4.640 0.004 0.000 0.241 199 D C -0.490 175.824 176.300 0.022 0.000 1.133 199 D CA 0.151 54.162 54.000 0.018 0.000 0.890 199 D CB 0.556 41.367 40.800 0.017 0.000 1.201 199 D HN 0.246 nan 8.370 nan 0.000 0.432 200 D N 0.176 120.587 120.400 0.018 0.000 2.344 200 D HA 0.231 4.873 4.640 0.004 0.000 0.244 200 D C -0.022 176.293 176.300 0.025 0.000 1.134 200 D CA 0.168 54.181 54.000 0.022 0.000 0.930 200 D CB 0.953 41.763 40.800 0.016 0.000 1.175 200 D HN 0.050 nan 8.370 nan 0.000 0.437 201 S N -0.585 115.137 115.700 0.036 0.000 2.638 201 S HA 0.591 5.063 4.470 0.004 0.000 0.302 201 S C -0.428 174.188 174.600 0.027 0.000 1.096 201 S CA -0.665 57.557 58.200 0.036 0.000 0.953 201 S CB 1.944 65.187 63.200 0.071 0.000 1.107 201 S HN 0.306 nan 8.310 nan 0.000 0.503 202 T N 3.779 118.330 114.554 -0.004 0.000 2.792 202 T HA 0.530 4.883 4.350 0.004 0.000 0.280 202 T C -2.475 172.159 174.700 -0.109 0.000 0.990 202 T CA -1.048 61.030 62.100 -0.037 0.000 0.960 202 T CB 1.226 70.061 68.868 -0.055 0.000 0.939 202 T HN 0.403 nan 8.240 nan 0.000 0.439 203 P HA 0.281 nan 4.420 nan 0.000 0.272 203 P C -2.484 174.477 177.300 -0.565 0.000 1.223 203 P CA -1.228 61.581 63.100 -0.485 0.000 0.784 203 P CB -0.287 31.206 31.700 -0.345 0.000 0.923 204 P HA 0.009 nan 4.420 nan 0.000 0.271 204 P C 0.666 177.697 177.300 -0.449 0.000 1.233 204 P CA -0.148 62.639 63.100 -0.520 0.000 0.789 204 P CB 0.439 31.837 31.700 -0.503 0.000 0.951 205 A N 0.717 123.384 122.820 -0.255 0.000 1.940 205 A HA -0.146 4.176 4.320 0.004 0.000 0.219 205 A C 0.921 178.415 177.584 -0.150 0.000 1.176 205 A CA 1.858 53.796 52.037 -0.165 0.000 0.631 205 A CB -0.722 18.218 19.000 -0.099 0.000 0.814 205 A HN 0.657 nan 8.150 nan 0.000 0.446 206 D N -3.287 117.017 120.400 -0.160 0.000 2.686 206 D HA 0.306 4.949 4.640 0.004 0.000 0.249 206 D C -0.038 176.236 176.300 -0.044 0.000 1.260 206 D CA -0.837 53.128 54.000 -0.058 0.000 0.910 206 D CB 0.315 41.117 40.800 0.003 0.000 1.323 206 D HN 0.253 nan 8.370 nan 0.000 0.561 207 W N 2.159 123.476 121.300 0.027 0.000 2.421 207 W HA 0.012 4.673 4.660 0.002 0.000 0.270 207 W C 1.597 178.130 176.519 0.024 0.000 1.233 207 W CA 0.336 57.697 57.345 0.028 0.000 1.226 207 W CB 0.385 29.875 29.460 0.049 0.000 1.121 207 W HN 0.484 nan 8.180 nan 0.000 0.579 208 E N -0.297 120.053 120.200 0.251 0.000 2.474 208 E HA 0.004 4.356 4.350 0.004 0.000 0.195 208 E C 0.473 177.141 176.600 0.113 0.000 1.039 208 E CA 0.420 56.936 56.400 0.193 0.000 0.881 208 E CB 0.191 30.045 29.700 0.257 0.000 0.970 208 E HN -0.060 nan 8.360 nan 0.000 0.486 209 K N 0.934 121.372 120.400 0.062 0.000 3.146 209 K HA 0.156 4.479 4.320 0.004 0.000 0.168 209 K C -2.217 174.361 176.600 -0.036 0.000 1.075 209 K CA -1.261 55.034 56.287 0.015 0.000 0.843 209 K CB 1.386 33.896 32.500 0.016 0.000 1.002 209 K HN -0.011 nan 8.250 nan 0.000 0.597 210 P HA -0.068 nan 4.420 nan 0.000 0.219 210 P C 0.900 178.124 177.300 -0.126 0.000 1.150 210 P CA 0.717 63.758 63.100 -0.097 0.000 0.814 210 P CB 0.392 32.070 31.700 -0.036 0.000 0.787 211 L N -0.308 120.836 121.223 -0.130 0.000 2.653 211 L HA 0.185 4.527 4.340 0.004 0.000 0.232 211 L C 0.700 177.513 176.870 -0.094 0.000 1.169 211 L CA -0.372 54.373 54.840 -0.157 0.000 0.951 211 L CB -1.034 40.872 42.059 -0.256 0.000 1.181 211 L HN -0.074 nan 8.230 nan 0.000 0.460 212 D N 1.189 121.547 120.400 -0.070 0.000 2.533 212 D HA 0.138 4.781 4.640 0.004 0.000 0.236 212 D C 1.394 177.674 176.300 -0.033 0.000 1.137 212 D CA 1.438 55.415 54.000 -0.037 0.000 0.867 212 D CB 0.841 41.620 40.800 -0.036 0.000 1.170 212 D HN 0.338 nan 8.370 nan 0.000 0.474 213 G N 3.040 111.837 108.800 -0.005 0.000 2.155 213 G HA2 -0.254 3.708 3.960 0.004 0.000 0.257 213 G HA3 -0.254 3.708 3.960 0.004 0.000 0.257 213 G C 0.221 175.120 174.900 -0.002 0.000 0.983 213 G CA 0.399 45.502 45.100 0.004 0.000 0.676 213 G HN 0.521 nan 8.290 nan 0.000 0.528 214 K N -0.098 120.292 120.400 -0.015 0.000 2.098 214 K HA 0.660 4.982 4.320 0.004 0.000 0.258 214 K C -0.022 176.576 176.600 -0.003 0.000 0.973 214 K CA -0.702 55.567 56.287 -0.030 0.000 0.898 214 K CB 2.425 34.877 32.500 -0.079 0.000 1.057 214 K HN 0.092 nan 8.250 nan 0.000 0.447 215 V N 1.478 121.377 119.914 -0.024 0.000 2.384 215 V HA 0.471 4.593 4.120 0.004 0.000 0.287 215 V C -0.376 175.715 176.094 -0.005 0.000 1.020 215 V CA -0.932 61.334 62.300 -0.056 0.000 0.850 215 V CB 1.345 33.048 31.823 -0.199 0.000 0.987 215 V HN 0.843 nan 8.190 nan 0.000 0.436 216 A N 6.261 129.121 122.820 0.067 0.000 2.318 216 A HA 0.846 5.168 4.320 0.004 0.000 0.317 216 A C -0.646 176.997 177.584 0.099 0.000 1.159 216 A CA -0.553 51.581 52.037 0.162 0.000 0.799 216 A CB 0.738 20.012 19.000 0.456 0.000 1.194 216 A HN 0.788 nan 8.150 nan 0.000 0.479 217 I N 2.917 123.531 120.570 0.074 0.000 2.312 217 I HA 0.313 4.485 4.170 0.004 0.000 0.291 217 I C -0.687 175.429 176.117 -0.001 0.000 1.031 217 I CA -0.461 60.858 61.300 0.032 0.000 1.293 217 I CB 1.410 39.428 38.000 0.031 0.000 1.403 217 I HN 0.273 nan 8.210 nan 0.000 0.484 218 V N 5.297 125.180 119.914 -0.051 0.000 2.378 218 V HA 0.306 4.428 4.120 0.004 0.000 0.288 218 V C 0.433 176.482 176.094 -0.074 0.000 1.016 218 V CA -0.612 61.623 62.300 -0.109 0.000 0.840 218 V CB 1.705 33.401 31.823 -0.212 0.000 0.994 218 V HN 0.846 nan 8.190 nan 0.000 0.431 219 T N 0.871 115.389 114.554 -0.059 0.000 2.899 219 T HA 0.576 4.928 4.350 0.004 0.000 0.284 219 T C 1.016 175.692 174.700 -0.041 0.000 1.004 219 T CA 0.285 62.362 62.100 -0.038 0.000 1.043 219 T CB 1.461 70.315 68.868 -0.024 0.000 1.013 219 T HN 1.902 nan 8.240 nan 0.000 0.518 220 G N 0.463 109.248 108.800 -0.024 0.000 2.323 220 G HA2 -0.051 3.912 3.960 0.004 0.000 0.292 220 G HA3 -0.051 3.912 3.960 0.004 0.000 0.292 220 G C 0.723 175.602 174.900 -0.035 0.000 1.040 220 G CA 0.095 45.180 45.100 -0.024 0.000 0.942 220 G HN 1.513 nan 8.290 nan 0.000 0.506 221 A N -0.962 121.839 122.820 -0.033 0.000 2.251 221 A HA 0.678 5.001 4.320 0.004 0.000 0.209 221 A C 2.482 180.050 177.584 -0.027 0.000 1.187 221 A CA 1.388 53.398 52.037 -0.045 0.000 0.823 221 A CB -0.218 18.752 19.000 -0.051 0.000 0.846 221 A HN 1.735 nan 8.150 nan 0.000 0.486 222 A N -0.243 122.568 122.820 -0.014 0.000 1.902 222 A HA 0.054 4.376 4.320 0.004 0.000 0.217 222 A C 1.470 179.041 177.584 -0.022 0.000 1.181 222 A CA 0.978 53.008 52.037 -0.011 0.000 0.623 222 A CB -0.006 18.985 19.000 -0.014 0.000 0.818 222 A HN 0.431 nan 8.150 nan 0.000 0.443 223 R N -3.693 116.790 120.500 -0.029 0.000 2.799 223 R HA 0.482 4.824 4.340 0.004 0.000 0.270 223 R C 0.529 176.807 176.300 -0.037 0.000 1.010 223 R CA 0.014 56.094 56.100 -0.032 0.000 0.916 223 R CB 1.607 31.887 30.300 -0.034 0.000 1.228 223 R HN 0.745 nan 8.270 nan 0.000 0.469 224 G N 1.639 110.417 108.800 -0.038 0.000 2.547 224 G HA2 -0.339 3.624 3.960 0.004 0.000 0.271 224 G HA3 -0.339 3.624 3.960 0.004 0.000 0.271 224 G C 0.855 175.729 174.900 -0.043 0.000 1.209 224 G CA 0.281 45.356 45.100 -0.042 0.000 0.959 224 G HN 0.570 nan 8.290 nan 0.000 0.563 225 I N 1.791 122.334 120.570 -0.045 0.000 2.226 225 I HA -0.098 4.075 4.170 0.004 0.000 0.245 225 I C 3.141 179.220 176.117 -0.064 0.000 1.100 225 I CA 1.988 63.261 61.300 -0.044 0.000 1.374 225 I CB -0.827 37.154 38.000 -0.033 0.000 1.057 225 I HN 0.690 nan 8.210 nan 0.000 0.413 226 G N 0.625 109.384 108.800 -0.068 0.000 2.469 226 G HA2 -0.305 3.657 3.960 0.004 0.000 0.219 226 G HA3 -0.305 3.657 3.960 0.004 0.000 0.219 226 G C 1.852 176.691 174.900 -0.102 0.000 1.150 226 G CA 0.956 46.000 45.100 -0.094 0.000 0.763 226 G HN 0.510 nan 8.290 nan 0.000 0.561 227 A N 0.087 122.865 122.820 -0.068 0.000 1.902 227 A HA -0.018 4.304 4.320 0.004 0.000 0.217 227 A C 2.538 180.086 177.584 -0.059 0.000 1.181 227 A CA 2.484 54.486 52.037 -0.057 0.000 0.623 227 A CB -0.870 18.108 19.000 -0.037 0.000 0.818 227 A HN 0.314 nan 8.150 nan 0.000 0.443 228 T N 0.143 114.666 114.554 -0.053 0.000 2.857 228 T HA -0.024 4.328 4.350 0.004 0.000 0.266 228 T C 1.771 176.439 174.700 -0.053 0.000 1.048 228 T CA 1.293 63.374 62.100 -0.033 0.000 1.139 228 T CB -0.373 68.485 68.868 -0.016 0.000 0.874 228 T HN 0.417 nan 8.240 nan 0.000 0.455 229 I N 1.540 122.034 120.570 -0.127 0.000 2.163 229 I HA -0.226 3.946 4.170 0.004 0.000 0.243 229 I C 2.923 178.821 176.117 -0.365 0.000 1.085 229 I CA 1.215 62.346 61.300 -0.281 0.000 1.347 229 I CB -0.495 37.264 38.000 -0.402 0.000 1.044 229 I HN 0.195 nan 8.210 nan 0.000 0.408 230 A N 0.487 123.153 122.820 -0.256 0.000 1.883 230 A HA -0.271 4.051 4.320 0.004 0.000 0.217 230 A C 2.206 179.776 177.584 -0.024 0.000 1.186 230 A CA 2.046 53.993 52.037 -0.150 0.000 0.624 230 A CB -0.714 18.223 19.000 -0.105 0.000 0.822 230 A HN 0.480 nan 8.150 nan 0.000 0.444 231 E N -0.598 119.594 120.200 -0.012 0.000 2.058 231 E HA -0.133 4.219 4.350 0.004 0.000 0.194 231 E C 1.964 178.616 176.600 0.086 0.000 0.997 231 E CA 1.405 57.825 56.400 0.033 0.000 0.801 231 E CB -0.274 29.442 29.700 0.028 0.000 0.746 231 E HN 0.405 nan 8.360 nan 0.000 0.450 232 V N 0.539 120.520 119.914 0.112 0.000 2.453 232 V HA -0.187 3.936 4.120 0.004 0.000 0.247 232 V C 1.875 178.130 176.094 0.267 0.000 1.048 232 V CA 1.428 63.831 62.300 0.171 0.000 1.049 232 V CB -0.471 31.458 31.823 0.175 0.000 0.672 232 V HN 0.260 nan 8.190 nan 0.000 0.457 233 F N 0.397 120.342 119.950 -0.009 0.000 2.171 233 F HA -0.170 4.360 4.527 0.004 0.000 0.300 233 F C 2.496 178.287 175.800 -0.014 0.000 1.090 233 F CA 0.881 58.871 58.000 -0.017 0.000 1.293 233 F CB -0.289 38.696 39.000 -0.025 0.000 1.013 233 F HN 0.162 nan 8.300 nan 0.000 0.486 234 A N 0.318 123.241 122.820 0.173 0.000 1.873 234 A HA -0.216 4.106 4.320 0.004 0.000 0.215 234 A C 2.190 179.820 177.584 0.076 0.000 1.186 234 A CA 1.507 53.595 52.037 0.086 0.000 0.616 234 A CB -0.835 18.194 19.000 0.048 0.000 0.823 234 A HN 0.294 nan 8.150 nan 0.000 0.442 235 R N -0.364 120.190 120.500 0.090 0.000 2.117 235 R HA -0.198 4.144 4.340 0.004 0.000 0.243 235 R C 0.557 176.898 176.300 0.069 0.000 1.143 235 R CA 1.977 58.131 56.100 0.091 0.000 0.968 235 R CB -0.336 30.032 30.300 0.114 0.000 0.863 235 R HN 0.387 nan 8.270 nan 0.000 0.444 236 D N -1.662 118.762 120.400 0.039 0.000 2.349 236 D HA 0.111 4.754 4.640 0.004 0.000 0.224 236 D C 0.872 177.162 176.300 -0.017 0.000 1.029 236 D CA 1.041 55.035 54.000 -0.010 0.000 0.879 236 D CB 0.800 41.556 40.800 -0.072 0.000 0.906 236 D HN 0.577 nan 8.370 nan 0.000 0.528 237 G N -0.297 108.510 108.800 0.011 0.000 2.184 237 G HA2 -0.137 3.825 3.960 0.004 0.000 0.206 237 G HA3 -0.137 3.825 3.960 0.004 0.000 0.206 237 G C 0.531 175.443 174.900 0.021 0.000 0.995 237 G CA -0.026 45.083 45.100 0.015 0.000 0.651 237 G HN 0.544 nan 8.290 nan 0.000 0.511 238 A N 0.071 122.898 122.820 0.012 0.000 2.407 238 A HA 0.615 4.938 4.320 0.004 0.000 0.248 238 A C 0.079 177.715 177.584 0.087 0.000 1.082 238 A CA 0.341 52.397 52.037 0.032 0.000 0.785 238 A CB 0.215 19.219 19.000 0.007 0.000 1.020 238 A HN 1.090 nan 8.150 nan 0.000 0.489 239 H N 1.380 120.467 119.070 0.028 0.000 2.668 239 H HA 0.452 5.010 4.556 0.003 0.000 0.303 239 H C -0.693 174.652 175.328 0.028 0.000 1.074 239 H CA 0.036 56.111 56.048 0.044 0.000 1.406 239 H CB 0.627 30.430 29.762 0.068 0.000 1.442 239 H HN 0.312 nan 8.280 nan 0.000 0.482 240 V N 6.995 126.726 119.914 -0.304 0.000 2.383 240 V HA 0.104 4.227 4.120 0.004 0.000 0.275 240 V C -0.279 175.748 176.094 -0.112 0.000 1.036 240 V CA -0.722 61.510 62.300 -0.114 0.000 0.889 240 V CB 1.406 33.183 31.823 -0.077 0.000 0.985 240 V HN 0.590 nan 8.190 nan 0.000 0.459 241 V N 5.461 125.393 119.914 0.030 0.000 2.353 241 V HA 0.492 4.614 4.120 0.004 0.000 0.264 241 V C 0.660 176.740 176.094 -0.023 0.000 1.049 241 V CA -0.331 62.002 62.300 0.056 0.000 0.896 241 V CB 1.084 32.972 31.823 0.109 0.000 1.025 241 V HN 0.940 nan 8.190 nan 0.000 0.475 242 A N 7.427 130.221 122.820 -0.043 0.000 2.252 242 A HA 0.770 5.092 4.320 0.004 0.000 0.309 242 A C -0.413 177.151 177.584 -0.032 0.000 1.285 242 A CA -0.335 51.676 52.037 -0.043 0.000 0.900 242 A CB 0.104 19.086 19.000 -0.030 0.000 1.157 242 A HN 0.776 nan 8.150 nan 0.000 0.536 243 I N 2.366 122.920 120.570 -0.028 0.000 2.441 243 I HA 0.454 4.626 4.170 0.004 0.000 0.295 243 I C -0.308 175.822 176.117 0.022 0.000 0.994 243 I CA -0.286 61.011 61.300 -0.006 0.000 1.144 243 I CB 1.851 39.838 38.000 -0.022 0.000 1.314 243 I HN 0.669 nan 8.210 nan 0.000 0.445 244 D N 2.868 123.310 120.400 0.069 0.000 2.768 244 D HA 0.291 4.933 4.640 0.004 0.000 0.327 244 D C -1.116 175.245 176.300 0.101 0.000 1.302 244 D CA -0.244 53.792 54.000 0.060 0.000 0.897 244 D CB 2.408 43.233 40.800 0.040 0.000 1.420 244 D HN 0.236 nan 8.370 nan 0.000 0.494 245 V N -0.279 119.670 119.914 0.059 0.000 3.051 245 V HA 0.258 4.380 4.120 0.004 0.000 0.306 245 V C 1.441 177.555 176.094 0.035 0.000 1.083 245 V CA 0.103 62.436 62.300 0.056 0.000 1.104 245 V CB 1.115 32.947 31.823 0.015 0.000 1.027 245 V HN 0.778 nan 8.190 nan 0.000 0.483 246 E N 1.767 121.978 120.200 0.019 0.000 2.153 246 E HA -0.173 4.179 4.350 0.004 0.000 0.194 246 E C 2.003 178.448 176.600 -0.259 0.000 0.988 246 E CA 1.444 57.739 56.400 -0.176 0.000 0.811 246 E CB -0.112 29.545 29.700 -0.073 0.000 0.746 246 E HN 1.078 nan 8.360 nan 0.000 0.466 247 S N -0.441 115.178 115.700 -0.135 0.000 2.547 247 S HA -0.003 4.470 4.470 0.004 0.000 0.235 247 S C 1.520 176.041 174.600 -0.132 0.000 0.980 247 S CA 0.656 58.781 58.200 -0.125 0.000 0.941 247 S CB 0.317 63.473 63.200 -0.073 0.000 0.763 247 S HN 0.318 nan 8.310 nan 0.000 0.532 248 A N 0.071 122.811 122.820 -0.133 0.000 2.465 248 A HA 0.837 5.159 4.320 0.004 0.000 0.255 248 A C 1.929 179.418 177.584 -0.160 0.000 1.274 248 A CA 0.334 52.305 52.037 -0.110 0.000 0.920 248 A CB -0.545 18.423 19.000 -0.052 0.000 1.033 248 A HN 0.628 nan 8.150 nan 0.000 0.516 249 A N 0.625 123.244 122.820 -0.336 0.000 1.948 249 A HA -0.236 4.086 4.320 0.004 0.000 0.220 249 A C 1.906 179.293 177.584 -0.329 0.000 1.177 249 A CA 1.964 53.648 52.037 -0.587 0.000 0.636 249 A CB -0.386 17.823 19.000 -1.318 0.000 0.815 249 A HN 0.674 nan 8.150 nan 0.000 0.449 250 E N -0.191 119.866 120.200 -0.238 0.000 2.028 250 E HA -0.211 4.141 4.350 0.004 0.000 0.191 250 E C 1.794 178.358 176.600 -0.061 0.000 0.988 250 E CA 1.298 57.621 56.400 -0.128 0.000 0.799 250 E CB -0.176 29.458 29.700 -0.110 0.000 0.755 250 E HN 0.577 nan 8.360 nan 0.000 0.447 251 N N 0.700 119.364 118.700 -0.059 0.000 2.166 251 N HA -0.165 4.578 4.740 0.004 0.000 0.186 251 N C 1.865 177.372 175.510 -0.005 0.000 1.019 251 N CA 0.728 53.760 53.050 -0.030 0.000 0.856 251 N CB -0.336 38.131 38.487 -0.034 0.000 0.993 251 N HN 0.188 nan 8.380 nan 0.000 0.426 252 L N 1.379 122.607 121.223 0.009 0.000 1.994 252 L HA -0.043 4.300 4.340 0.004 0.000 0.208 252 L C 2.224 179.153 176.870 0.099 0.000 1.071 252 L CA 1.644 56.525 54.840 0.068 0.000 0.745 252 L CB -1.137 41.010 42.059 0.146 0.000 0.892 252 L HN 0.125 nan 8.230 nan 0.000 0.431 253 A N -0.802 122.099 122.820 0.135 0.000 1.927 253 A HA -0.345 3.977 4.320 0.004 0.000 0.220 253 A C 2.325 179.950 177.584 0.069 0.000 1.185 253 A CA 2.202 54.324 52.037 0.142 0.000 0.639 253 A CB -0.898 18.187 19.000 0.141 0.000 0.820 253 A HN 0.653 nan 8.150 nan 0.000 0.451 254 E N -1.114 119.108 120.200 0.037 0.000 2.058 254 E HA -0.181 4.171 4.350 0.004 0.000 0.194 254 E C 2.029 178.639 176.600 0.016 0.000 0.997 254 E CA 1.726 58.138 56.400 0.019 0.000 0.801 254 E CB -0.230 29.472 29.700 0.004 0.000 0.746 254 E HN 0.547 nan 8.360 nan 0.000 0.450 255 T N 0.416 114.978 114.554 0.013 0.000 2.708 255 T HA -0.142 4.211 4.350 0.004 0.000 0.266 255 T C 1.814 176.513 174.700 -0.000 0.000 1.037 255 T CA 1.395 63.496 62.100 0.002 0.000 1.146 255 T CB -0.341 68.523 68.868 -0.006 0.000 0.865 255 T HN 0.371 nan 8.240 nan 0.000 0.435 256 A N 0.707 123.535 122.820 0.013 0.000 1.933 256 A HA -0.097 4.226 4.320 0.004 0.000 0.218 256 A C 2.545 180.131 177.584 0.002 0.000 1.175 256 A CA 2.144 54.181 52.037 0.000 0.000 0.628 256 A CB -0.939 18.077 19.000 0.028 0.000 0.814 256 A HN 0.461 nan 8.150 nan 0.000 0.444 257 S N -0.532 115.180 115.700 0.020 0.000 2.355 257 S HA -0.118 4.354 4.470 0.004 0.000 0.222 257 S C 2.340 176.948 174.600 0.014 0.000 1.031 257 S CA 2.181 60.394 58.200 0.022 0.000 0.993 257 S CB -0.442 62.775 63.200 0.028 0.000 0.859 257 S HN 0.747 nan 8.310 nan 0.000 0.453 258 K N 0.753 121.159 120.400 0.010 0.000 2.152 258 K HA -0.004 4.318 4.320 0.004 0.000 0.206 258 K C 2.026 178.631 176.600 0.008 0.000 1.048 258 K CA 1.751 58.044 56.287 0.010 0.000 0.933 258 K CB -1.509 30.996 32.500 0.008 0.000 0.721 258 K HN 0.908 nan 8.250 nan 0.000 0.447 259 V N -3.402 116.509 119.914 -0.005 0.000 3.621 259 V HA 0.483 4.605 4.120 0.004 0.000 0.285 259 V C 1.340 177.415 176.094 -0.032 0.000 1.346 259 V CA 0.498 62.789 62.300 -0.015 0.000 1.104 259 V CB -0.757 31.048 31.823 -0.029 0.000 0.913 259 V HN 1.017 nan 8.190 nan 0.000 0.432 260 G N 0.160 108.949 108.800 -0.018 0.000 2.356 260 G HA2 -0.064 3.898 3.960 0.004 0.000 0.296 260 G HA3 -0.064 3.898 3.960 0.004 0.000 0.296 260 G C 0.443 175.285 174.900 -0.097 0.000 1.022 260 G CA 0.568 45.664 45.100 -0.005 0.000 0.961 260 G HN 1.381 nan 8.290 nan 0.000 0.510 261 G N -1.691 107.004 108.800 -0.175 0.000 3.075 261 G HA2 0.822 4.785 3.960 0.004 0.000 0.253 261 G HA3 0.822 4.785 3.960 0.004 0.000 0.253 261 G C -0.406 174.433 174.900 -0.101 0.000 1.353 261 G CA 0.176 45.011 45.100 -0.441 0.000 1.051 261 G HN 0.603 nan 8.290 nan 0.000 0.553 262 T N 0.078 114.636 114.554 0.007 0.000 2.856 262 T HA 0.627 4.980 4.350 0.004 0.000 0.283 262 T C -0.115 174.586 174.700 0.003 0.000 1.008 262 T CA -0.079 62.088 62.100 0.111 0.000 0.997 262 T CB 1.654 70.712 68.868 0.316 0.000 0.992 262 T HN 0.835 nan 8.240 nan 0.000 0.454 263 A N 2.802 125.602 122.820 -0.033 0.000 2.252 263 A HA 0.693 5.015 4.320 0.004 0.000 0.309 263 A C -0.746 176.669 177.584 -0.281 0.000 1.285 263 A CA -0.521 51.492 52.037 -0.040 0.000 0.900 263 A CB -0.003 19.082 19.000 0.141 0.000 1.157 263 A HN 0.636 nan 8.150 nan 0.000 0.536 264 L N 4.540 125.589 121.223 -0.291 0.000 2.342 264 L HA 0.761 5.103 4.340 0.004 0.000 0.276 264 L C -1.002 175.743 176.870 -0.209 0.000 0.997 264 L CA -0.587 53.974 54.840 -0.466 0.000 0.838 264 L CB 0.606 42.329 42.059 -0.560 0.000 1.224 264 L HN 0.707 nan 8.230 nan 0.000 0.416 265 W N 6.260 127.519 121.300 -0.068 0.000 2.417 265 W HA 0.740 5.403 4.660 0.004 0.000 0.317 265 W C -1.353 175.146 176.519 -0.033 0.000 1.121 265 W CA -1.209 56.109 57.345 -0.045 0.000 1.208 265 W CB 0.445 29.887 29.460 -0.031 0.000 1.253 265 W HN 0.570 nan 8.180 nan 0.000 0.533 266 L N -0.065 121.277 121.223 0.197 0.000 3.020 266 L HA 0.452 4.794 4.340 0.004 0.000 0.273 266 L C -1.313 175.608 176.870 0.085 0.000 1.018 266 L CA -1.104 53.806 54.840 0.117 0.000 0.950 266 L CB 1.096 43.179 42.059 0.039 0.000 1.510 266 L HN 0.385 nan 8.230 nan 0.000 0.404 267 D N 0.599 121.037 120.400 0.063 0.000 2.339 267 D HA 0.358 5.000 4.640 0.004 0.000 0.241 267 D C 1.186 177.502 176.300 0.028 0.000 1.183 267 D CA 0.190 54.214 54.000 0.040 0.000 0.859 267 D CB 1.827 42.648 40.800 0.035 0.000 1.067 267 D HN 0.716 nan 8.370 nan 0.000 0.484 268 V N 2.078 122.004 119.914 0.020 0.000 3.078 268 V HA -0.116 4.006 4.120 0.004 0.000 0.265 268 V C 1.678 177.777 176.094 0.010 0.000 1.122 268 V CA 1.923 64.230 62.300 0.012 0.000 1.141 268 V CB -1.289 30.537 31.823 0.005 0.000 0.735 268 V HN 0.661 nan 8.190 nan 0.000 0.498 269 T N -1.880 112.681 114.554 0.011 0.000 3.065 269 T HA 0.453 4.806 4.350 0.004 0.000 0.252 269 T C 0.957 175.665 174.700 0.013 0.000 1.099 269 T CA 0.490 62.595 62.100 0.009 0.000 1.063 269 T CB -0.220 68.653 68.868 0.008 0.000 0.948 269 T HN 0.953 nan 8.240 nan 0.000 0.506 270 A N 1.992 124.822 122.820 0.017 0.000 2.407 270 A HA 0.328 4.651 4.320 0.004 0.000 0.248 270 A C 1.159 178.753 177.584 0.017 0.000 1.082 270 A CA -0.333 51.715 52.037 0.019 0.000 0.785 270 A CB 0.128 19.142 19.000 0.023 0.000 1.020 270 A HN 0.283 nan 8.150 nan 0.000 0.489 271 D N 1.001 121.411 120.400 0.017 0.000 2.158 271 D HA -0.175 4.467 4.640 0.004 0.000 0.197 271 D C 1.017 177.326 176.300 0.015 0.000 0.995 271 D CA 1.988 55.997 54.000 0.015 0.000 0.846 271 D CB -0.128 40.681 40.800 0.015 0.000 0.941 271 D HN 0.795 nan 8.370 nan 0.000 0.456 272 D N 0.054 120.464 120.400 0.017 0.000 2.336 272 D HA 0.115 4.757 4.640 0.004 0.000 0.229 272 D C 1.611 177.921 176.300 0.017 0.000 1.061 272 D CA 0.342 54.352 54.000 0.017 0.000 0.875 272 D CB -0.186 40.625 40.800 0.018 0.000 0.904 272 D HN 0.090 nan 8.370 nan 0.000 0.525 273 A N 0.634 123.464 122.820 0.016 0.000 1.877 273 A HA -0.112 4.210 4.320 0.004 0.000 0.216 273 A C 2.365 179.958 177.584 0.016 0.000 1.186 273 A CA 1.541 53.587 52.037 0.015 0.000 0.620 273 A CB -0.895 18.113 19.000 0.014 0.000 0.822 273 A HN 0.181 nan 8.150 nan 0.000 0.443 274 V N 0.756 120.680 119.914 0.016 0.000 2.287 274 V HA -0.280 3.842 4.120 0.004 0.000 0.248 274 V C 2.249 178.357 176.094 0.023 0.000 1.053 274 V CA 2.425 64.737 62.300 0.019 0.000 1.027 274 V CB -0.876 30.957 31.823 0.016 0.000 0.646 274 V HN 0.517 nan 8.190 nan 0.000 0.447 275 D N -0.097 120.315 120.400 0.020 0.000 2.097 275 D HA -0.160 4.482 4.640 0.004 0.000 0.195 275 D C 2.257 178.574 176.300 0.027 0.000 0.989 275 D CA 1.321 55.334 54.000 0.021 0.000 0.827 275 D CB -0.251 40.559 40.800 0.016 0.000 0.966 275 D HN 0.407 nan 8.370 nan 0.000 0.456 276 K N 0.212 120.627 120.400 0.025 0.000 2.032 276 K HA -0.106 4.216 4.320 0.004 0.000 0.209 276 K C 2.330 178.960 176.600 0.049 0.000 1.048 276 K CA 0.827 57.130 56.287 0.027 0.000 0.927 276 K CB -0.197 32.308 32.500 0.008 0.000 0.712 276 K HN 0.144 nan 8.250 nan 0.000 0.441 277 I N 0.755 121.350 120.570 0.043 0.000 2.226 277 I HA -0.303 3.870 4.170 0.004 0.000 0.245 277 I C 2.197 178.380 176.117 0.110 0.000 1.100 277 I CA 1.160 62.503 61.300 0.070 0.000 1.374 277 I CB -0.190 37.837 38.000 0.045 0.000 1.057 277 I HN 0.084 nan 8.210 nan 0.000 0.413 278 S N -0.003 115.740 115.700 0.072 0.000 2.368 278 S HA -0.241 4.231 4.470 0.004 0.000 0.225 278 S C 1.909 176.547 174.600 0.064 0.000 1.030 278 S CA 1.522 59.759 58.200 0.063 0.000 0.999 278 S CB -0.296 62.926 63.200 0.037 0.000 0.844 278 S HN 0.500 nan 8.310 nan 0.000 0.459 279 E N 0.841 121.077 120.200 0.061 0.000 2.031 279 E HA -0.282 4.070 4.350 0.004 0.000 0.193 279 E C 1.966 178.602 176.600 0.060 0.000 0.994 279 E CA 1.412 57.836 56.400 0.040 0.000 0.800 279 E CB -0.261 29.458 29.700 0.033 0.000 0.752 279 E HN 0.625 nan 8.360 nan 0.000 0.447 280 H N 0.208 119.300 119.070 0.038 0.000 2.357 280 H HA -0.147 4.411 4.556 0.004 0.000 0.296 280 H C 1.983 177.404 175.328 0.155 0.000 1.108 280 H CA 2.225 58.344 56.048 0.119 0.000 1.273 280 H CB -0.187 29.650 29.762 0.126 0.000 1.367 280 H HN 0.190 nan 8.280 nan 0.000 0.498 281 L N -0.364 120.955 121.223 0.160 0.000 2.056 281 L HA -0.121 4.221 4.340 0.004 0.000 0.207 281 L C 2.750 179.628 176.870 0.012 0.000 1.078 281 L CA 1.297 56.217 54.840 0.134 0.000 0.749 281 L CB -0.344 41.800 42.059 0.141 0.000 0.901 281 L HN 0.265 nan 8.230 nan 0.000 0.433 282 R N 0.015 120.503 120.500 -0.020 0.000 2.105 282 R HA -0.170 4.173 4.340 0.004 0.000 0.239 282 R C 1.806 178.011 176.300 -0.158 0.000 1.135 282 R CA 1.561 57.621 56.100 -0.066 0.000 0.967 282 R CB -0.462 29.807 30.300 -0.051 0.000 0.861 282 R HN 0.386 nan 8.270 nan 0.000 0.442 283 D N -0.553 119.693 120.400 -0.256 0.000 2.103 283 D HA -0.090 4.552 4.640 0.004 0.000 0.199 283 D C 1.616 177.512 176.300 -0.673 0.000 0.978 283 D CA 1.468 55.169 54.000 -0.498 0.000 0.829 283 D CB -0.063 40.319 40.800 -0.696 0.000 0.981 283 D HN 0.433 nan 8.370 nan 0.000 0.464 284 H N -2.351 116.472 119.070 -0.412 0.000 2.681 284 H HA 0.243 4.801 4.556 0.004 0.000 0.268 284 H C 0.389 175.234 175.328 -0.805 0.000 0.967 284 H CA 0.395 56.040 56.048 -0.672 0.000 1.233 284 H CB 0.514 29.699 29.762 -0.962 0.000 1.445 284 H HN 0.153 nan 8.280 nan 0.000 0.494 285 H N -0.957 118.067 119.070 -0.077 0.000 2.549 285 H HA 0.321 4.879 4.556 0.003 0.000 0.253 285 H C 0.800 176.099 175.328 -0.048 0.000 1.170 285 H CA 0.133 56.146 56.048 -0.058 0.000 0.943 285 H CB 0.919 30.663 29.762 -0.030 0.000 1.849 285 H HN 0.440 nan 8.280 nan 0.000 0.603 286 G N 0.742 109.534 108.800 -0.015 0.000 2.283 286 G HA2 -0.227 3.735 3.960 0.004 0.000 0.280 286 G HA3 -0.227 3.735 3.960 0.004 0.000 0.280 286 G C 1.288 176.191 174.900 0.004 0.000 1.029 286 G CA 0.464 45.554 45.100 -0.017 0.000 0.840 286 G HN 1.097 nan 8.290 nan 0.000 0.505 287 G N -2.897 105.911 108.800 0.013 0.000 2.168 287 G HA2 0.327 4.289 3.960 0.004 0.000 0.263 287 G HA3 0.327 4.289 3.960 0.004 0.000 0.263 287 G C 0.420 175.343 174.900 0.039 0.000 0.977 287 G CA 1.854 46.967 45.100 0.022 0.000 0.659 287 G HN 2.251 nan 8.290 nan 0.000 0.533 288 K N -0.902 119.531 120.400 0.056 0.000 2.378 288 K HA 1.036 5.358 4.320 0.004 0.000 0.252 288 K C -0.181 176.445 176.600 0.044 0.000 0.931 288 K CA 0.432 56.745 56.287 0.042 0.000 0.794 288 K CB 2.007 34.524 32.500 0.028 0.000 1.181 288 K HN 1.915 nan 8.250 nan 0.000 0.425 289 A N 0.718 123.553 122.820 0.025 0.000 2.356 289 A HA 0.701 5.023 4.320 0.004 0.000 0.323 289 A C -0.231 177.355 177.584 0.004 0.000 1.119 289 A CA -0.426 51.613 52.037 0.004 0.000 0.790 289 A CB 1.002 20.013 19.000 0.018 0.000 1.273 289 A HN 0.757 nan 8.150 nan 0.000 0.452 290 D N 0.103 120.501 120.400 -0.004 0.000 2.431 290 D HA 0.188 4.830 4.640 0.004 0.000 0.227 290 D C -0.197 176.106 176.300 0.005 0.000 1.030 290 D CA 1.134 55.130 54.000 -0.006 0.000 0.897 290 D CB 0.570 41.355 40.800 -0.025 0.000 1.058 290 D HN 0.484 nan 8.370 nan 0.000 0.500 291 I N 1.474 122.062 120.570 0.030 0.000 2.533 291 I HA 0.235 4.407 4.170 0.004 0.000 0.290 291 I C -1.262 174.912 176.117 0.096 0.000 1.056 291 I CA -0.919 60.425 61.300 0.073 0.000 1.057 291 I CB 2.896 40.967 38.000 0.118 0.000 1.240 291 I HN -0.214 nan 8.210 nan 0.000 0.423 292 L N 8.106 129.377 121.223 0.080 0.000 2.325 292 L HA 0.637 4.979 4.340 0.004 0.000 0.281 292 L C -1.096 175.810 176.870 0.059 0.000 1.004 292 L CA -0.434 54.441 54.840 0.058 0.000 0.823 292 L CB 1.676 43.755 42.059 0.034 0.000 1.236 292 L HN 0.336 nan 8.230 nan 0.000 0.415 293 V N 5.265 125.201 119.914 0.035 0.000 2.334 293 V HA 0.431 4.553 4.120 0.004 0.000 0.281 293 V C -0.078 176.001 176.094 -0.025 0.000 1.016 293 V CA -0.687 61.613 62.300 0.000 0.000 0.832 293 V CB 1.149 32.928 31.823 -0.074 0.000 0.999 293 V HN 0.702 nan 8.190 nan 0.000 0.439 294 N N 4.074 122.764 118.700 -0.017 0.000 2.663 294 N HA 0.089 4.831 4.740 0.004 0.000 0.250 294 N C 0.794 176.286 175.510 -0.030 0.000 1.129 294 N CA 0.083 53.119 53.050 -0.022 0.000 0.995 294 N CB 0.720 39.195 38.487 -0.019 0.000 1.324 294 N HN 0.755 nan 8.380 nan 0.000 0.512 295 N N 1.196 119.872 118.700 -0.039 0.000 2.388 295 N HA 0.034 4.776 4.740 0.004 0.000 0.176 295 N C 0.208 175.704 175.510 -0.023 0.000 1.062 295 N CA -0.174 52.853 53.050 -0.038 0.000 0.895 295 N CB 0.336 38.786 38.487 -0.061 0.000 1.018 295 N HN 0.371 nan 8.380 nan 0.000 0.456 296 A N -0.143 122.664 122.820 -0.021 0.000 2.520 296 A HA 0.539 4.861 4.320 0.004 0.000 0.245 296 A C 0.541 178.125 177.584 0.001 0.000 1.072 296 A CA 0.548 52.578 52.037 -0.010 0.000 0.761 296 A CB -0.358 18.636 19.000 -0.009 0.000 1.004 296 A HN 0.410 nan 8.150 nan 0.000 0.499 297 G N 0.633 109.446 108.800 0.020 0.000 2.673 297 G HA2 0.608 4.570 3.960 0.004 0.000 0.292 297 G HA3 0.608 4.570 3.960 0.004 0.000 0.292 297 G C -0.839 174.100 174.900 0.065 0.000 1.450 297 G CA -0.188 44.946 45.100 0.056 0.000 0.837 297 G HN 1.417 nan 8.290 nan 0.000 0.505 298 I N -1.658 118.964 120.570 0.087 0.000 2.934 298 I HA 0.898 5.070 4.170 0.004 0.000 0.306 298 I C -0.096 176.052 176.117 0.051 0.000 1.110 298 I CA -1.095 60.228 61.300 0.039 0.000 1.019 298 I CB 2.612 40.617 38.000 0.008 0.000 1.227 298 I HN 0.591 nan 8.210 nan 0.000 0.434 299 T N 0.626 115.127 114.554 -0.088 0.000 2.855 299 T HA 0.600 4.952 4.350 0.004 0.000 0.281 299 T C -0.076 174.573 174.700 -0.084 0.000 1.007 299 T CA -0.879 61.114 62.100 -0.177 0.000 1.009 299 T CB 1.712 70.349 68.868 -0.384 0.000 0.983 299 T HN 0.677 nan 8.240 nan 0.000 0.455 300 R N 2.467 122.938 120.500 -0.048 0.000 2.653 300 R HA 0.255 4.597 4.340 0.004 0.000 0.269 300 R C -1.209 175.089 176.300 -0.004 0.000 1.603 300 R CA -0.607 55.481 56.100 -0.019 0.000 1.671 300 R CB 0.346 30.649 30.300 0.006 0.000 1.300 300 R HN 0.705 nan 8.270 nan 0.000 0.668 301 D N 1.630 122.012 120.400 -0.030 0.000 2.443 301 D HA 0.186 4.828 4.640 0.004 0.000 0.239 301 D C 0.101 176.410 176.300 0.015 0.000 1.136 301 D CA 0.761 54.752 54.000 -0.014 0.000 0.879 301 D CB 0.835 41.610 40.800 -0.042 0.000 1.195 301 D HN -0.084 nan 8.370 nan 0.000 0.443 302 K N 0.726 121.148 120.400 0.036 0.000 2.688 302 K HA 0.233 4.555 4.320 0.004 0.000 0.270 302 K C -1.436 175.200 176.600 0.060 0.000 1.013 302 K CA -0.367 55.948 56.287 0.047 0.000 0.924 302 K CB 0.617 33.154 32.500 0.061 0.000 1.378 302 K HN 0.297 nan 8.250 nan 0.000 0.402 303 L N 4.835 126.087 121.223 0.048 0.000 2.490 303 L HA 0.050 4.392 4.340 0.004 0.000 0.274 303 L C 1.490 178.397 176.870 0.061 0.000 1.201 303 L CA -0.338 54.532 54.840 0.050 0.000 0.869 303 L CB 0.117 42.196 42.059 0.034 0.000 1.123 303 L HN 0.657 nan 8.230 nan 0.000 0.484 304 L N 4.119 125.385 121.223 0.071 0.000 2.081 304 L HA -0.213 4.130 4.340 0.004 0.000 0.212 304 L C 2.469 179.359 176.870 0.034 0.000 1.080 304 L CA 2.223 57.107 54.840 0.073 0.000 0.754 304 L CB -0.702 41.399 42.059 0.069 0.000 0.893 304 L HN 0.820 nan 8.230 nan 0.000 0.433 305 A N -0.827 122.007 122.820 0.024 0.000 2.024 305 A HA -0.178 4.145 4.320 0.004 0.000 0.220 305 A C 1.635 179.225 177.584 0.010 0.000 1.164 305 A CA 1.887 53.930 52.037 0.009 0.000 0.643 305 A CB -0.538 18.467 19.000 0.009 0.000 0.806 305 A HN 0.646 nan 8.150 nan 0.000 0.451 306 N N -1.513 117.200 118.700 0.022 0.000 2.234 306 N HA 0.218 4.961 4.740 0.004 0.000 0.227 306 N C -0.251 175.279 175.510 0.033 0.000 1.151 306 N CA -0.014 53.049 53.050 0.022 0.000 0.865 306 N CB 0.399 38.900 38.487 0.022 0.000 1.066 306 N HN 0.533 nan 8.380 nan 0.000 0.515 307 M N 1.900 121.525 119.600 0.043 0.000 2.209 307 M HA 0.122 4.604 4.480 0.004 0.000 0.355 307 M C -0.872 175.461 176.300 0.056 0.000 1.171 307 M CA -0.590 54.752 55.300 0.071 0.000 1.069 307 M CB 0.924 33.599 32.600 0.125 0.000 1.622 307 M HN 0.020 nan 8.290 nan 0.000 0.459 308 D N 2.810 123.250 120.400 0.068 0.000 2.387 308 D HA 0.187 4.830 4.640 0.004 0.000 0.255 308 D C 0.053 176.409 176.300 0.093 0.000 1.081 308 D CA -0.449 53.584 54.000 0.055 0.000 0.994 308 D CB 0.547 41.374 40.800 0.045 0.000 1.127 308 D HN 0.492 nan 8.370 nan 0.000 0.513 309 D N 0.226 120.670 120.400 0.072 0.000 2.123 309 D HA -0.161 4.482 4.640 0.004 0.000 0.196 309 D C 1.931 178.326 176.300 0.159 0.000 0.992 309 D CA 2.016 56.081 54.000 0.109 0.000 0.833 309 D CB -0.497 40.341 40.800 0.063 0.000 0.954 309 D HN 0.581 nan 8.370 nan 0.000 0.455 310 A N 1.397 124.280 122.820 0.105 0.000 1.892 310 A HA -0.248 4.075 4.320 0.004 0.000 0.218 310 A C 2.221 179.866 177.584 0.100 0.000 1.188 310 A CA 1.725 53.815 52.037 0.087 0.000 0.631 310 A CB -0.599 18.435 19.000 0.056 0.000 0.822 310 A HN 0.159 nan 8.150 nan 0.000 0.447 311 R N -1.937 118.632 120.500 0.114 0.000 2.115 311 R HA -0.112 4.230 4.340 0.004 0.000 0.230 311 R C 2.143 178.521 176.300 0.130 0.000 1.111 311 R CA 1.182 57.343 56.100 0.102 0.000 0.976 311 R CB -0.269 30.089 30.300 0.097 0.000 0.870 311 R HN 0.872 nan 8.270 nan 0.000 0.445 312 W N 2.129 123.441 121.300 0.021 0.000 2.413 312 W HA -0.130 4.532 4.660 0.004 0.000 0.315 312 W C 0.780 177.313 176.519 0.023 0.000 1.186 312 W CA 1.336 58.695 57.345 0.024 0.000 1.326 312 W CB -0.234 29.237 29.460 0.018 0.000 1.153 312 W HN 0.039 nan 8.180 nan 0.000 0.489 313 D N 0.713 121.268 120.400 0.258 0.000 2.144 313 D HA -0.130 4.512 4.640 0.004 0.000 0.199 313 D C 2.271 178.581 176.300 0.016 0.000 0.984 313 D CA 1.847 55.944 54.000 0.160 0.000 0.834 313 D CB -0.781 40.129 40.800 0.184 0.000 0.955 313 D HN 0.169 nan 8.370 nan 0.000 0.465 314 A N 0.827 123.658 122.820 0.018 0.000 1.898 314 A HA -0.115 4.208 4.320 0.004 0.000 0.216 314 A C 2.563 180.120 177.584 -0.046 0.000 1.181 314 A CA 1.057 53.092 52.037 -0.003 0.000 0.620 314 A CB -0.744 18.263 19.000 0.011 0.000 0.819 314 A HN 0.132 nan 8.150 nan 0.000 0.442 315 V N 0.245 120.106 119.914 -0.088 0.000 2.343 315 V HA -0.217 3.905 4.120 0.004 0.000 0.247 315 V C 2.544 178.529 176.094 -0.181 0.000 1.051 315 V CA 1.588 63.818 62.300 -0.118 0.000 1.036 315 V CB -0.625 31.114 31.823 -0.139 0.000 0.654 315 V HN 0.499 nan 8.190 nan 0.000 0.451 316 L N -0.108 120.945 121.223 -0.283 0.000 2.046 316 L HA -0.172 4.170 4.340 0.004 0.000 0.208 316 L C 2.718 179.518 176.870 -0.116 0.000 1.077 316 L CA 2.471 57.161 54.840 -0.250 0.000 0.747 316 L CB -1.582 40.311 42.059 -0.276 0.000 0.896 316 L HN 0.405 nan 8.230 nan 0.000 0.432 317 A N -0.502 122.276 122.820 -0.070 0.000 1.858 317 A HA -0.157 4.165 4.320 0.004 0.000 0.216 317 A C 2.379 179.944 177.584 -0.032 0.000 1.190 317 A CA 2.001 54.020 52.037 -0.030 0.000 0.617 317 A CB -0.808 18.188 19.000 -0.008 0.000 0.827 317 A HN 0.225 nan 8.150 nan 0.000 0.443 318 V N 0.700 120.594 119.914 -0.034 0.000 2.307 318 V HA -0.209 3.913 4.120 0.004 0.000 0.245 318 V C 2.053 178.125 176.094 -0.036 0.000 1.045 318 V CA 2.240 64.525 62.300 -0.024 0.000 1.024 318 V CB -0.968 30.847 31.823 -0.013 0.000 0.651 318 V HN 0.564 nan 8.190 nan 0.000 0.449 319 N N -0.984 117.680 118.700 -0.060 0.000 2.415 319 N HA 0.057 4.799 4.740 0.004 0.000 0.176 319 N C 1.218 176.670 175.510 -0.096 0.000 1.042 319 N CA 0.598 53.599 53.050 -0.081 0.000 0.902 319 N CB 0.473 38.887 38.487 -0.122 0.000 0.986 319 N HN 0.378 nan 8.380 nan 0.000 0.447 320 L N -1.112 120.057 121.223 -0.090 0.000 2.691 320 L HA 0.327 4.670 4.340 0.004 0.000 0.185 320 L C 1.312 178.154 176.870 -0.047 0.000 1.081 320 L CA 0.570 55.363 54.840 -0.078 0.000 0.865 320 L CB -0.714 41.288 42.059 -0.095 0.000 1.370 320 L HN -0.172 nan 8.230 nan 0.000 0.488 321 L N 0.756 121.956 121.223 -0.039 0.000 2.017 321 L HA -0.070 4.272 4.340 0.004 0.000 0.208 321 L C 2.707 179.569 176.870 -0.014 0.000 1.073 321 L CA 2.248 57.077 54.840 -0.018 0.000 0.745 321 L CB -1.444 40.610 42.059 -0.009 0.000 0.894 321 L HN 0.358 nan 8.230 nan 0.000 0.432 322 A N 0.126 122.936 122.820 -0.017 0.000 1.851 322 A HA -0.135 4.187 4.320 0.004 0.000 0.216 322 A C 0.033 177.610 177.584 -0.012 0.000 1.195 322 A CA 2.034 54.065 52.037 -0.011 0.000 0.622 322 A CB -2.112 16.882 19.000 -0.011 0.000 0.831 322 A HN 0.345 nan 8.150 nan 0.000 0.444 323 P HA -0.144 nan 4.420 nan 0.000 0.216 323 P C 1.629 178.921 177.300 -0.013 0.000 1.150 323 P CA 0.970 64.060 63.100 -0.017 0.000 0.837 323 P CB -0.170 31.513 31.700 -0.027 0.000 0.786 324 L N -0.029 121.185 121.223 -0.014 0.000 2.046 324 L HA -0.145 4.198 4.340 0.004 0.000 0.208 324 L C 2.834 179.703 176.870 -0.003 0.000 1.077 324 L CA 2.595 57.430 54.840 -0.009 0.000 0.747 324 L CB -1.556 40.496 42.059 -0.010 0.000 0.896 324 L HN -0.189 nan 8.230 nan 0.000 0.432 325 R N -0.220 120.279 120.500 -0.002 0.000 2.066 325 R HA -0.035 4.307 4.340 0.004 0.000 0.232 325 R C 2.187 178.489 176.300 0.004 0.000 1.131 325 R CA 1.824 57.926 56.100 0.003 0.000 0.955 325 R CB -1.723 28.580 30.300 0.004 0.000 0.851 325 R HN 0.553 nan 8.270 nan 0.000 0.432 326 L N 0.645 121.870 121.223 0.003 0.000 2.012 326 L HA -0.181 4.161 4.340 0.004 0.000 0.210 326 L C 2.803 179.678 176.870 0.008 0.000 1.073 326 L CA 2.316 57.160 54.840 0.006 0.000 0.748 326 L CB -0.795 41.267 42.059 0.004 0.000 0.891 326 L HN 0.413 nan 8.230 nan 0.000 0.431 327 T N -0.772 113.784 114.554 0.005 0.000 2.674 327 T HA -0.189 4.163 4.350 0.004 0.000 0.265 327 T C 1.751 176.455 174.700 0.007 0.000 1.039 327 T CA 1.413 63.517 62.100 0.006 0.000 1.150 327 T CB -0.179 68.691 68.868 0.002 0.000 0.864 327 T HN 0.389 nan 8.240 nan 0.000 0.427 328 E N 0.497 120.700 120.200 0.005 0.000 2.106 328 E HA -0.032 4.320 4.350 0.004 0.000 0.192 328 E C 2.569 179.173 176.600 0.008 0.000 0.984 328 E CA 0.781 57.184 56.400 0.006 0.000 0.806 328 E CB -0.364 29.339 29.700 0.005 0.000 0.750 328 E HN 0.530 nan 8.360 nan 0.000 0.458 329 G N 1.484 110.290 108.800 0.009 0.000 2.433 329 G HA2 -0.243 3.719 3.960 0.004 0.000 0.216 329 G HA3 -0.243 3.719 3.960 0.004 0.000 0.216 329 G C 1.580 176.488 174.900 0.013 0.000 1.186 329 G CA 0.535 45.641 45.100 0.011 0.000 0.779 329 G HN 0.081 nan 8.290 nan 0.000 0.543 330 L N 0.129 121.360 121.223 0.014 0.000 2.156 330 L HA -0.009 4.333 4.340 0.004 0.000 0.208 330 L C 2.935 179.814 176.870 0.015 0.000 1.095 330 L CA 0.174 55.025 54.840 0.018 0.000 0.770 330 L CB -0.262 41.810 42.059 0.021 0.000 0.914 330 L HN 0.091 nan 8.230 nan 0.000 0.439 331 V N -0.017 119.905 119.914 0.012 0.000 2.453 331 V HA -0.123 3.999 4.120 0.004 0.000 0.247 331 V C 2.573 178.672 176.094 0.009 0.000 1.048 331 V CA 1.818 64.124 62.300 0.010 0.000 1.049 331 V CB -0.957 30.871 31.823 0.008 0.000 0.672 331 V HN 0.537 nan 8.190 nan 0.000 0.457 332 G N 1.448 110.253 108.800 0.008 0.000 2.408 332 G HA2 -0.256 3.707 3.960 0.004 0.000 0.217 332 G HA3 -0.256 3.707 3.960 0.004 0.000 0.217 332 G C 1.178 176.083 174.900 0.007 0.000 1.150 332 G CA 0.953 46.057 45.100 0.007 0.000 0.776 332 G HN 0.702 nan 8.290 nan 0.000 0.542 333 N N -0.271 118.434 118.700 0.009 0.000 2.322 333 N HA 0.269 5.011 4.740 0.004 0.000 0.194 333 N C 1.393 176.908 175.510 0.009 0.000 1.126 333 N CA 0.645 53.700 53.050 0.009 0.000 0.845 333 N CB 0.090 38.584 38.487 0.010 0.000 0.976 333 N HN 0.477 nan 8.380 nan 0.000 0.475 334 G N -0.961 107.845 108.800 0.009 0.000 2.175 334 G HA2 -0.329 3.634 3.960 0.004 0.000 0.244 334 G HA3 -0.329 3.634 3.960 0.004 0.000 0.244 334 G C 1.067 175.974 174.900 0.012 0.000 0.982 334 G CA 0.410 45.515 45.100 0.008 0.000 0.641 334 G HN 0.351 nan 8.290 nan 0.000 0.527 335 S N -0.364 115.346 115.700 0.016 0.000 2.382 335 S HA 0.167 4.639 4.470 0.004 0.000 0.228 335 S C 1.105 175.718 174.600 0.021 0.000 1.027 335 S CA 0.983 59.197 58.200 0.023 0.000 0.991 335 S CB 0.105 63.324 63.200 0.031 0.000 0.823 335 S HN 0.557 nan 8.310 nan 0.000 0.469 336 I N 1.270 121.850 120.570 0.017 0.000 2.362 336 I HA 0.505 4.677 4.170 0.004 0.000 0.289 336 I C 0.593 176.716 176.117 0.009 0.000 0.994 336 I CA -0.564 60.744 61.300 0.013 0.000 1.158 336 I CB 1.664 39.673 38.000 0.015 0.000 1.315 336 I HN 0.185 nan 8.210 nan 0.000 0.451 337 G N 4.552 113.356 108.800 0.005 0.000 3.257 337 G HA2 0.360 4.323 3.960 0.004 0.000 0.205 337 G HA3 0.360 4.323 3.960 0.004 0.000 0.205 337 G C -0.736 174.163 174.900 -0.001 0.000 1.234 337 G CA -0.496 44.605 45.100 0.003 0.000 0.918 337 G HN 0.518 nan 8.290 nan 0.000 0.602 338 E N -0.256 119.942 120.200 -0.002 0.000 2.502 338 E HA 0.325 4.677 4.350 0.004 0.000 0.261 338 E C 1.148 177.743 176.600 -0.008 0.000 0.974 338 E CA 1.390 57.787 56.400 -0.005 0.000 0.936 338 E CB 0.401 30.097 29.700 -0.006 0.000 0.926 338 E HN 1.126 nan 8.360 nan 0.000 0.459 339 G N 2.385 111.179 108.800 -0.010 0.000 2.179 339 G HA2 -0.246 3.717 3.960 0.004 0.000 0.260 339 G HA3 -0.246 3.717 3.960 0.004 0.000 0.260 339 G C 0.475 175.365 174.900 -0.016 0.000 0.977 339 G CA -0.160 44.931 45.100 -0.016 0.000 0.641 339 G HN 0.805 nan 8.290 nan 0.000 0.533 340 G N -0.662 108.133 108.800 -0.009 0.000 2.507 340 G HA2 0.602 4.564 3.960 0.004 0.000 0.271 340 G HA3 0.602 4.564 3.960 0.004 0.000 0.271 340 G C -0.182 174.717 174.900 -0.002 0.000 1.189 340 G CA -0.547 44.550 45.100 -0.005 0.000 0.859 340 G HN 0.342 nan 8.290 nan 0.000 0.542 341 R N 0.067 120.569 120.500 0.003 0.000 2.532 341 R HA 0.412 4.754 4.340 0.004 0.000 0.297 341 R C -1.408 174.908 176.300 0.026 0.000 0.984 341 R CA -0.666 55.440 56.100 0.010 0.000 0.884 341 R CB 1.954 32.254 30.300 0.000 0.000 1.182 341 R HN 0.303 nan 8.270 nan 0.000 0.442 342 V N 5.092 125.021 119.914 0.024 0.000 2.417 342 V HA 0.516 4.639 4.120 0.004 0.000 0.291 342 V C -0.187 175.925 176.094 0.029 0.000 1.024 342 V CA -0.756 61.560 62.300 0.027 0.000 0.861 342 V CB 1.711 33.544 31.823 0.016 0.000 0.985 342 V HN 0.523 nan 8.190 nan 0.000 0.436 343 I N 3.966 124.561 120.570 0.040 0.000 2.436 343 I HA 0.726 4.899 4.170 0.004 0.000 0.289 343 I C 0.630 176.756 176.117 0.015 0.000 1.010 343 I CA 0.093 61.414 61.300 0.036 0.000 1.098 343 I CB 1.955 39.998 38.000 0.072 0.000 1.266 343 I HN 0.676 nan 8.210 nan 0.000 0.434 344 G N 5.892 114.692 108.800 0.001 0.000 2.432 344 G HA2 0.642 4.605 3.960 0.004 0.000 0.331 344 G HA3 0.642 4.605 3.960 0.004 0.000 0.331 344 G C -1.014 173.875 174.900 -0.018 0.000 1.170 344 G CA -0.569 44.522 45.100 -0.014 0.000 0.943 344 G HN 0.354 nan 8.290 nan 0.000 0.483 345 L N 2.400 123.607 121.223 -0.027 0.000 2.259 345 L HA 0.332 4.674 4.340 0.004 0.000 0.288 345 L C 0.869 177.710 176.870 -0.048 0.000 1.051 345 L CA -0.001 54.824 54.840 -0.024 0.000 0.824 345 L CB 0.598 42.647 42.059 -0.016 0.000 1.206 345 L HN 0.592 nan 8.230 nan 0.000 0.429 346 S N 2.868 118.542 115.700 -0.044 0.000 2.337 346 S HA 0.651 5.123 4.470 0.004 0.000 0.258 346 S C 0.024 174.593 174.600 -0.052 0.000 1.178 346 S CA -0.135 58.021 58.200 -0.073 0.000 1.023 346 S CB 1.286 64.452 63.200 -0.058 0.000 1.136 346 S HN 0.693 nan 8.310 nan 0.000 0.458 347 S N -1.436 114.240 115.700 -0.040 0.000 2.586 347 S HA 0.322 4.794 4.470 0.004 0.000 0.277 347 S C 0.428 175.045 174.600 0.029 0.000 1.131 347 S CA -0.603 57.609 58.200 0.020 0.000 0.848 347 S CB -0.072 63.154 63.200 0.043 0.000 1.091 347 S HN 0.579 nan 8.310 nan 0.000 0.453 348 I N 2.508 123.118 120.570 0.068 0.000 2.361 348 I HA -0.132 4.041 4.170 0.004 0.000 0.251 348 I C 2.697 178.853 176.117 0.065 0.000 1.133 348 I CA 1.605 62.942 61.300 0.062 0.000 1.413 348 I CB -0.604 37.443 38.000 0.079 0.000 1.073 348 I HN 0.803 nan 8.210 nan 0.000 0.424 349 A N 0.852 123.733 122.820 0.102 0.000 1.940 349 A HA -0.177 4.145 4.320 0.004 0.000 0.219 349 A C 2.375 179.985 177.584 0.042 0.000 1.176 349 A CA 1.960 54.062 52.037 0.109 0.000 0.631 349 A CB -1.264 17.877 19.000 0.234 0.000 0.814 349 A HN 0.476 nan 8.150 nan 0.000 0.446 350 G N -0.883 107.908 108.800 -0.015 0.000 2.534 350 G HA2 0.048 4.010 3.960 0.004 0.000 0.217 350 G HA3 0.048 4.010 3.960 0.004 0.000 0.217 350 G C 1.365 176.254 174.900 -0.020 0.000 1.128 350 G CA 0.958 46.027 45.100 -0.052 0.000 0.784 350 G HN 0.505 nan 8.290 nan 0.000 0.542 351 I N 0.093 120.663 120.570 -0.000 0.000 2.729 351 I HA 0.164 4.337 4.170 0.004 0.000 0.256 351 I C 2.802 178.930 176.117 0.018 0.000 1.115 351 I CA 0.850 62.154 61.300 0.007 0.000 1.446 351 I CB 0.221 38.226 38.000 0.008 0.000 1.176 351 I HN 0.152 nan 8.210 nan 0.000 0.446 352 A N 0.422 123.259 122.820 0.028 0.000 2.169 352 A HA 0.502 4.824 4.320 0.004 0.000 0.210 352 A C 1.192 178.799 177.584 0.038 0.000 1.168 352 A CA 0.558 52.615 52.037 0.033 0.000 0.813 352 A CB -0.294 18.729 19.000 0.039 0.000 0.861 352 A HN 0.460 nan 8.150 nan 0.000 0.481 353 G N -0.653 108.172 108.800 0.042 0.000 2.728 353 G HA2 0.019 3.981 3.960 0.004 0.000 0.686 353 G HA3 0.019 3.981 3.960 0.004 0.000 0.686 353 G C -0.889 174.049 174.900 0.062 0.000 1.337 353 G CA -0.019 45.111 45.100 0.051 0.000 0.861 353 G HN 0.851 nan 8.290 nan 0.000 0.597 354 N N -0.436 118.308 118.700 0.074 0.000 2.264 354 N HA 0.478 5.220 4.740 0.004 0.000 0.288 354 N C 0.116 175.665 175.510 0.065 0.000 1.094 354 N CA -0.865 52.228 53.050 0.072 0.000 0.817 354 N CB 1.826 40.365 38.487 0.087 0.000 1.604 354 N HN 0.825 nan 8.380 nan 0.000 0.473 355 R N 1.435 121.966 120.500 0.052 0.000 2.585 355 R HA 0.268 4.610 4.340 0.004 0.000 0.275 355 R C 0.765 177.093 176.300 0.045 0.000 1.018 355 R CA 1.749 57.876 56.100 0.046 0.000 1.072 355 R CB -0.215 30.106 30.300 0.036 0.000 0.953 355 R HN 0.858 nan 8.270 nan 0.000 0.419 356 G N 2.895 111.725 108.800 0.051 0.000 2.184 356 G HA2 -0.299 3.663 3.960 0.004 0.000 0.264 356 G HA3 -0.299 3.663 3.960 0.004 0.000 0.264 356 G C 0.136 175.072 174.900 0.060 0.000 0.975 356 G CA 0.604 45.733 45.100 0.049 0.000 0.642 356 G HN 0.679 nan 8.290 nan 0.000 0.536 357 Q N 0.253 120.101 119.800 0.080 0.000 2.217 357 Q HA 0.219 4.561 4.340 0.004 0.000 0.340 357 Q C 1.763 177.838 176.000 0.124 0.000 0.893 357 Q CA 0.464 56.333 55.803 0.110 0.000 1.142 357 Q CB 0.420 29.247 28.738 0.148 0.000 1.288 357 Q HN 0.575 nan 8.270 nan 0.000 0.426 358 T N -1.126 113.511 114.554 0.138 0.000 2.759 358 T HA -0.239 4.113 4.350 0.004 0.000 0.269 358 T C 1.652 176.428 174.700 0.128 0.000 1.042 358 T CA 1.957 64.162 62.100 0.176 0.000 1.140 358 T CB -0.263 68.759 68.868 0.256 0.000 0.864 358 T HN 0.400 nan 8.240 nan 0.000 0.455 359 N N 1.267 119.994 118.700 0.045 0.000 2.062 359 N HA -0.154 4.588 4.740 0.004 0.000 0.191 359 N C 1.762 177.139 175.510 -0.223 0.000 1.042 359 N CA 1.689 54.526 53.050 -0.355 0.000 0.845 359 N CB -1.305 36.988 38.487 -0.323 0.000 1.024 359 N HN 0.536 nan 8.380 nan 0.000 0.424 360 Y N 1.113 121.313 120.300 -0.167 0.000 2.145 360 Y HA 0.036 4.589 4.550 0.004 0.000 0.286 360 Y C 2.638 178.477 175.900 -0.101 0.000 1.145 360 Y CA 1.947 59.969 58.100 -0.130 0.000 1.148 360 Y CB -0.698 37.714 38.460 -0.079 0.000 0.981 360 Y HN 0.200 nan 8.280 nan 0.000 0.507 361 A N -0.824 121.985 122.820 -0.018 0.000 1.933 361 A HA -0.192 4.131 4.320 0.004 0.000 0.218 361 A C 2.225 179.739 177.584 -0.118 0.000 1.175 361 A CA 2.253 54.248 52.037 -0.071 0.000 0.628 361 A CB -1.327 17.692 19.000 0.031 0.000 0.814 361 A HN 0.511 nan 8.150 nan 0.000 0.444 362 T N 0.093 114.584 114.554 -0.106 0.000 2.746 362 T HA -0.161 4.192 4.350 0.004 0.000 0.267 362 T C 2.216 176.822 174.700 -0.156 0.000 1.039 362 T CA 2.278 64.320 62.100 -0.097 0.000 1.142 362 T CB -0.667 68.148 68.868 -0.089 0.000 0.866 362 T HN 0.846 nan 8.240 nan 0.000 0.444 363 T N 0.445 114.852 114.554 -0.245 0.000 2.867 363 T HA -0.004 4.348 4.350 0.004 0.000 0.268 363 T C 1.899 176.449 174.700 -0.250 0.000 1.057 363 T CA 0.653 62.605 62.100 -0.245 0.000 1.136 363 T CB -0.110 68.594 68.868 -0.274 0.000 0.874 363 T HN 0.135 nan 8.240 nan 0.000 0.466 364 K N 1.339 121.541 120.400 -0.329 0.000 2.167 364 K HA 0.340 4.663 4.320 0.004 0.000 0.203 364 K C 2.655 179.158 176.600 -0.162 0.000 1.052 364 K CA 1.103 57.211 56.287 -0.297 0.000 0.956 364 K CB -0.764 31.478 32.500 -0.431 0.000 0.735 364 K HN 0.518 nan 8.250 nan 0.000 0.451 365 A N 1.100 123.846 122.820 -0.124 0.000 1.897 365 A HA -0.015 4.307 4.320 0.004 0.000 0.215 365 A C 2.442 179.989 177.584 -0.062 0.000 1.181 365 A CA 1.770 53.766 52.037 -0.070 0.000 0.620 365 A CB -1.041 17.933 19.000 -0.042 0.000 0.821 365 A HN 0.333 nan 8.150 nan 0.000 0.443 366 G N -0.478 108.278 108.800 -0.074 0.000 2.469 366 G HA2 -0.303 3.659 3.960 0.004 0.000 0.220 366 G HA3 -0.303 3.659 3.960 0.004 0.000 0.220 366 G C 1.522 176.386 174.900 -0.059 0.000 1.136 366 G CA 1.641 46.705 45.100 -0.059 0.000 0.759 366 G HN 0.467 nan 8.290 nan 0.000 0.562 367 M N 0.224 119.776 119.600 -0.081 0.000 2.254 367 M HA 0.218 4.701 4.480 0.004 0.000 0.265 367 M C 2.285 178.555 176.300 -0.050 0.000 1.066 367 M CA 0.959 56.217 55.300 -0.070 0.000 1.123 367 M CB -0.224 32.320 32.600 -0.092 0.000 1.388 367 M HN 0.242 nan 8.290 nan 0.000 0.425 368 I N -0.580 119.960 120.570 -0.051 0.000 2.163 368 I HA -0.236 3.936 4.170 0.004 0.000 0.243 368 I C 2.382 178.484 176.117 -0.025 0.000 1.085 368 I CA 1.419 62.698 61.300 -0.035 0.000 1.347 368 I CB -1.300 36.680 38.000 -0.032 0.000 1.044 368 I HN 0.472 nan 8.210 nan 0.000 0.408 369 G N 1.403 110.188 108.800 -0.025 0.000 2.476 369 G HA2 -0.251 3.711 3.960 0.004 0.000 0.218 369 G HA3 -0.251 3.711 3.960 0.004 0.000 0.218 369 G C 1.682 176.573 174.900 -0.015 0.000 1.164 369 G CA 0.898 45.988 45.100 -0.017 0.000 0.768 369 G HN 0.334 nan 8.290 nan 0.000 0.560 370 I N 0.711 121.269 120.570 -0.020 0.000 2.163 370 I HA -0.194 3.978 4.170 0.004 0.000 0.243 370 I C 3.030 179.140 176.117 -0.012 0.000 1.085 370 I CA 1.638 62.928 61.300 -0.016 0.000 1.347 370 I CB -0.663 37.324 38.000 -0.020 0.000 1.044 370 I HN 0.124 nan 8.210 nan 0.000 0.408 371 T N 0.124 114.669 114.554 -0.015 0.000 2.684 371 T HA -0.244 4.109 4.350 0.004 0.000 0.267 371 T C 1.885 176.581 174.700 -0.007 0.000 1.036 371 T CA 1.491 63.585 62.100 -0.011 0.000 1.148 371 T CB -0.267 68.592 68.868 -0.015 0.000 0.863 371 T HN 0.426 nan 8.240 nan 0.000 0.436 372 Q N 0.335 120.131 119.800 -0.008 0.000 2.096 372 Q HA 0.142 4.485 4.340 0.004 0.000 0.197 372 Q C 2.762 178.761 176.000 -0.003 0.000 0.964 372 Q CA 1.158 56.959 55.803 -0.005 0.000 0.838 372 Q CB -0.253 28.482 28.738 -0.005 0.000 0.906 372 Q HN 0.532 nan 8.270 nan 0.000 0.444 373 A N 0.903 123.721 122.820 -0.003 0.000 1.873 373 A HA -0.106 4.216 4.320 0.004 0.000 0.215 373 A C 1.940 179.524 177.584 -0.000 0.000 1.186 373 A CA 1.030 53.067 52.037 -0.001 0.000 0.616 373 A CB -0.505 18.494 19.000 -0.001 0.000 0.823 373 A HN 0.276 nan 8.150 nan 0.000 0.442 374 L N -0.837 120.385 121.223 -0.001 0.000 2.492 374 L HA 0.003 4.346 4.340 0.004 0.000 0.223 374 L C 2.855 179.726 176.870 0.002 0.000 1.132 374 L CA 0.529 55.369 54.840 0.000 0.000 0.850 374 L CB -0.564 41.495 42.059 -0.000 0.000 0.966 374 L HN 0.462 nan 8.230 nan 0.000 0.454 375 A N 1.495 124.316 122.820 0.002 0.000 1.883 375 A HA -0.142 4.180 4.320 0.004 0.000 0.217 375 A C -0.065 177.522 177.584 0.004 0.000 1.186 375 A CA 1.654 53.693 52.037 0.004 0.000 0.624 375 A CB -1.639 17.364 19.000 0.004 0.000 0.822 375 A HN 0.274 nan 8.150 nan 0.000 0.444 376 P HA -0.057 nan 4.420 nan 0.000 0.215 376 P C 1.710 179.012 177.300 0.003 0.000 1.157 376 P CA 1.713 64.815 63.100 0.003 0.000 0.863 376 P CB -0.368 31.333 31.700 0.002 0.000 0.787 377 G N -0.507 108.294 108.800 0.003 0.000 2.421 377 G HA2 -0.153 3.809 3.960 0.004 0.000 0.217 377 G HA3 -0.153 3.809 3.960 0.004 0.000 0.217 377 G C 1.486 176.388 174.900 0.003 0.000 1.143 377 G CA 0.292 45.394 45.100 0.003 0.000 0.784 377 G HN 0.201 nan 8.290 nan 0.000 0.541 378 L N 0.528 121.753 121.223 0.004 0.000 2.156 378 L HA 0.014 4.356 4.340 0.004 0.000 0.208 378 L C 3.362 180.234 176.870 0.004 0.000 1.095 378 L CA 0.788 55.630 54.840 0.004 0.000 0.770 378 L CB -0.373 41.689 42.059 0.004 0.000 0.914 378 L HN 0.304 nan 8.230 nan 0.000 0.439 379 A N 0.384 123.207 122.820 0.005 0.000 1.940 379 A HA -0.207 4.115 4.320 0.004 0.000 0.219 379 A C 2.496 180.082 177.584 0.004 0.000 1.176 379 A CA 1.783 53.823 52.037 0.005 0.000 0.631 379 A CB -0.594 18.409 19.000 0.006 0.000 0.814 379 A HN 0.405 nan 8.150 nan 0.000 0.446 380 A N -0.642 122.180 122.820 0.003 0.000 2.067 380 A HA -0.074 4.248 4.320 0.004 0.000 0.219 380 A C 1.882 179.467 177.584 0.002 0.000 1.158 380 A CA 1.624 53.662 52.037 0.002 0.000 0.661 380 A CB -0.275 18.726 19.000 0.002 0.000 0.801 380 A HN 0.525 nan 8.150 nan 0.000 0.452 381 K N -1.233 119.168 120.400 0.002 0.000 2.387 381 K HA 0.299 4.621 4.320 0.004 0.000 0.198 381 K C 0.815 177.415 176.600 0.001 0.000 1.022 381 K CA 0.418 56.706 56.287 0.002 0.000 1.128 381 K CB 0.136 32.637 32.500 0.002 0.000 0.853 381 K HN 0.552 nan 8.250 nan 0.000 0.523 382 G N 1.797 110.598 108.800 0.001 0.000 2.176 382 G HA2 -0.260 3.702 3.960 0.004 0.000 0.252 382 G HA3 -0.260 3.702 3.960 0.004 0.000 0.252 382 G C -0.086 174.814 174.900 -0.000 0.000 1.024 382 G CA -0.009 45.091 45.100 -0.000 0.000 0.755 382 G HN 0.270 nan 8.290 nan 0.000 0.507 383 I N 0.896 121.467 120.570 0.002 0.000 2.509 383 I HA 0.562 4.735 4.170 0.004 0.000 0.293 383 I C 0.616 176.736 176.117 0.005 0.000 1.020 383 I CA -0.515 60.787 61.300 0.003 0.000 1.088 383 I CB 2.314 40.316 38.000 0.004 0.000 1.267 383 I HN 0.240 nan 8.210 nan 0.000 0.430 384 T N 4.180 118.738 114.554 0.006 0.000 2.925 384 T HA 0.764 5.116 4.350 0.004 0.000 0.285 384 T C -0.621 174.085 174.700 0.009 0.000 1.021 384 T CA -0.681 61.424 62.100 0.009 0.000 1.042 384 T CB 2.166 71.041 68.868 0.011 0.000 1.037 384 T HN 0.549 nan 8.240 nan 0.000 0.481 385 I N 1.913 122.488 120.570 0.009 0.000 2.569 385 I HA 0.529 4.701 4.170 0.004 0.000 0.290 385 I C -1.572 174.548 176.117 0.005 0.000 1.088 385 I CA -0.737 60.567 61.300 0.007 0.000 1.047 385 I CB 1.613 39.616 38.000 0.004 0.000 1.237 385 I HN 0.725 nan 8.210 nan 0.000 0.421 386 N N 4.983 123.686 118.700 0.004 0.000 2.647 386 N HA 0.828 5.571 4.740 0.004 0.000 0.266 386 N C -1.590 173.916 175.510 -0.006 0.000 1.373 386 N CA -0.634 52.415 53.050 -0.002 0.000 0.807 386 N CB 2.330 40.818 38.487 0.001 0.000 1.513 386 N HN 0.642 nan 8.380 nan 0.000 0.505 387 A N 0.294 123.105 122.820 -0.016 0.000 2.515 387 A HA 0.703 5.025 4.320 0.004 0.000 0.298 387 A C -1.152 176.420 177.584 -0.020 0.000 1.059 387 A CA -0.498 51.528 52.037 -0.018 0.000 0.698 387 A CB 1.325 20.309 19.000 -0.026 0.000 1.289 387 A HN 0.276 nan 8.150 nan 0.000 0.404 388 V N 0.644 120.553 119.914 -0.007 0.000 2.628 388 V HA 0.749 4.871 4.120 0.004 0.000 0.306 388 V C 0.274 176.374 176.094 0.009 0.000 1.045 388 V CA -0.050 62.253 62.300 0.006 0.000 0.905 388 V CB 1.832 33.673 31.823 0.030 0.000 0.997 388 V HN 1.422 nan 8.190 nan 0.000 0.436 389 A N 5.944 128.775 122.820 0.018 0.000 2.536 389 A HA 0.800 5.123 4.320 0.004 0.000 0.329 389 A C -2.653 174.967 177.584 0.060 0.000 1.321 389 A CA -1.460 50.591 52.037 0.024 0.000 0.804 389 A CB 0.365 19.370 19.000 0.007 0.000 1.126 389 A HN 0.639 nan 8.150 nan 0.000 0.480 390 P HA 0.325 nan 4.420 nan 0.000 0.271 390 P C 0.908 178.287 177.300 0.132 0.000 1.218 390 P CA 0.270 63.440 63.100 0.116 0.000 0.780 390 P CB 1.239 32.993 31.700 0.091 0.000 0.901 391 G N 1.292 110.209 108.800 0.195 0.000 3.137 391 G HA2 0.182 4.144 3.960 0.004 0.000 0.163 391 G HA3 0.182 4.144 3.960 0.004 0.000 0.163 391 G C -0.929 174.127 174.900 0.260 0.000 1.602 391 G CA -0.330 44.903 45.100 0.222 0.000 1.067 391 G HN 0.448 nan 8.290 nan 0.000 0.568 392 F N 1.538 121.600 119.950 0.187 0.000 2.438 392 F HA 0.481 5.010 4.527 0.004 0.000 0.360 392 F C -0.421 175.431 175.800 0.087 0.000 1.118 392 F CA -0.967 57.107 58.000 0.123 0.000 1.164 392 F CB 0.464 39.532 39.000 0.113 0.000 1.131 392 F HN -0.122 nan 8.300 nan 0.000 0.527 393 I N 5.976 126.449 120.570 -0.162 0.000 2.436 393 I HA 0.255 4.427 4.170 0.004 0.000 0.289 393 I C 0.278 176.235 176.117 -0.266 0.000 1.010 393 I CA -0.853 60.360 61.300 -0.146 0.000 1.098 393 I CB 1.271 39.214 38.000 -0.096 0.000 1.266 393 I HN 0.507 nan 8.210 nan 0.000 0.434 411 R N 1.059 121.561 120.500 0.003 0.000 2.362 411 R HA 0.627 4.970 4.340 0.004 0.000 0.227 411 R C 1.167 177.470 176.300 0.005 0.000 0.905 411 R CA 0.759 56.862 56.100 0.004 0.000 1.067 411 R CB -0.388 29.914 30.300 0.003 0.000 1.078 411 R HN 0.407 nan 8.270 nan 0.000 0.516 412 L N 2.959 124.185 121.223 0.005 0.000 2.583 412 L HA 0.256 4.598 4.340 0.004 0.000 0.239 412 L C -0.873 176.003 176.870 0.009 0.000 1.347 412 L CA -0.335 54.509 54.840 0.007 0.000 1.246 412 L CB -1.020 41.042 42.059 0.005 0.000 1.496 412 L HN 0.684 nan 8.230 nan 0.000 0.413 413 N N -3.317 115.389 118.700 0.010 0.000 2.708 413 N HA 0.193 4.936 4.740 0.004 0.000 0.257 413 N C 0.194 175.711 175.510 0.011 0.000 1.373 413 N CA -0.771 52.286 53.050 0.011 0.000 0.843 413 N CB 0.918 39.411 38.487 0.010 0.000 1.503 413 N HN -0.203 nan 8.380 nan 0.000 0.504 414 S N -0.306 115.402 115.700 0.013 0.000 2.400 414 S HA -0.039 4.433 4.470 0.004 0.000 0.232 414 S C 1.278 175.884 174.600 0.009 0.000 1.025 414 S CA 0.912 59.119 58.200 0.012 0.000 0.993 414 S CB -0.520 62.689 63.200 0.014 0.000 0.808 414 S HN 0.510 nan 8.310 nan 0.000 0.478 415 L N 0.975 122.202 121.223 0.007 0.000 2.591 415 L HA 0.244 4.587 4.340 0.004 0.000 0.228 415 L C 0.183 177.055 176.870 0.004 0.000 1.133 415 L CA 0.127 54.970 54.840 0.004 0.000 0.880 415 L CB -0.401 41.660 42.059 0.002 0.000 1.033 415 L HN 0.255 nan 8.230 nan 0.000 0.450 416 L N 0.453 121.679 121.223 0.005 0.000 3.843 416 L HA -0.277 4.065 4.340 0.004 0.000 0.411 416 L C 0.171 177.043 176.870 0.004 0.000 1.205 416 L CA 0.520 55.363 54.840 0.005 0.000 0.945 416 L CB -2.048 40.014 42.059 0.005 0.000 1.929 416 L HN 0.631 nan 8.230 nan 0.000 0.934 417 Q N -1.632 118.170 119.800 0.004 0.000 2.633 417 Q HA 0.643 4.986 4.340 0.004 0.000 0.289 417 Q C -0.076 175.926 176.000 0.004 0.000 0.940 417 Q CA -0.458 55.346 55.803 0.003 0.000 0.785 417 Q CB 1.453 30.192 28.738 0.002 0.000 1.467 417 Q HN 0.019 nan 8.270 nan 0.000 0.401 418 G N -0.237 108.565 108.800 0.004 0.000 2.569 418 G HA2 0.504 4.466 3.960 0.004 0.000 0.249 418 G HA3 0.504 4.466 3.960 0.004 0.000 0.249 418 G C 0.089 174.991 174.900 0.004 0.000 1.216 418 G CA -0.000 45.102 45.100 0.004 0.000 0.845 418 G HN 0.695 nan 8.290 nan 0.000 0.568 419 G N -0.744 108.059 108.800 0.006 0.000 2.535 419 G HA2 0.531 4.493 3.960 0.004 0.000 0.303 419 G HA3 0.531 4.493 3.960 0.004 0.000 0.303 419 G C -0.408 174.495 174.900 0.006 0.000 1.237 419 G CA -0.433 44.670 45.100 0.005 0.000 0.986 419 G HN 0.519 nan 8.290 nan 0.000 0.494 420 Q N -0.731 119.072 119.800 0.006 0.000 2.297 420 Q HA 0.269 4.611 4.340 0.004 0.000 0.268 420 Q C -1.783 174.222 176.000 0.009 0.000 1.045 420 Q CA -1.775 54.031 55.803 0.006 0.000 0.861 420 Q CB 2.127 30.867 28.738 0.004 0.000 1.344 420 Q HN 0.127 nan 8.270 nan 0.000 0.452 421 P HA -0.200 nan 4.420 nan 0.000 0.216 421 P C 1.468 178.776 177.300 0.014 0.000 1.154 421 P CA 1.027 64.135 63.100 0.013 0.000 0.865 421 P CB 0.240 31.947 31.700 0.012 0.000 0.789 422 V N 0.317 120.237 119.914 0.010 0.000 2.469 422 V HA -0.259 3.863 4.120 0.004 0.000 0.251 422 V C 1.625 177.724 176.094 0.009 0.000 1.064 422 V CA 2.261 64.567 62.300 0.009 0.000 1.066 422 V CB -1.049 30.777 31.823 0.006 0.000 0.667 422 V HN 0.079 nan 8.190 nan 0.000 0.461 423 D N -0.352 120.052 120.400 0.007 0.000 2.144 423 D HA -0.128 4.514 4.640 0.004 0.000 0.199 423 D C 2.144 178.451 176.300 0.011 0.000 0.984 423 D CA 1.638 55.640 54.000 0.004 0.000 0.834 423 D CB -0.221 40.581 40.800 0.003 0.000 0.955 423 D HN 0.468 nan 8.370 nan 0.000 0.465 424 V N 1.537 121.463 119.914 0.021 0.000 2.323 424 V HA -0.160 3.962 4.120 0.004 0.000 0.244 424 V C 2.612 178.732 176.094 0.043 0.000 1.041 424 V CA 1.571 63.893 62.300 0.036 0.000 1.025 424 V CB -0.787 31.059 31.823 0.038 0.000 0.656 424 V HN 0.156 nan 8.190 nan 0.000 0.451 425 A N -0.262 122.579 122.820 0.034 0.000 1.908 425 A HA -0.233 4.090 4.320 0.004 0.000 0.218 425 A C 2.189 179.794 177.584 0.036 0.000 1.181 425 A CA 1.807 53.865 52.037 0.036 0.000 0.627 425 A CB -0.424 18.592 19.000 0.027 0.000 0.818 425 A HN 0.550 nan 8.150 nan 0.000 0.445 426 E N -0.189 120.024 120.200 0.022 0.000 2.106 426 E HA -0.126 4.227 4.350 0.004 0.000 0.192 426 E C 2.354 178.965 176.600 0.019 0.000 0.984 426 E CA 1.154 57.563 56.400 0.015 0.000 0.806 426 E CB -0.509 29.188 29.700 -0.005 0.000 0.750 426 E HN 0.605 nan 8.360 nan 0.000 0.458 427 A N 1.278 124.106 122.820 0.012 0.000 1.902 427 A HA -0.134 4.188 4.320 0.004 0.000 0.217 427 A C 2.297 179.883 177.584 0.004 0.000 1.181 427 A CA 1.002 53.034 52.037 -0.010 0.000 0.623 427 A CB -0.595 18.410 19.000 0.008 0.000 0.818 427 A HN 0.145 nan 8.150 nan 0.000 0.443 428 I N -0.235 120.390 120.570 0.092 0.000 2.252 428 I HA -0.250 3.922 4.170 0.004 0.000 0.245 428 I C 2.945 179.125 176.117 0.105 0.000 1.102 428 I CA 0.963 62.362 61.300 0.165 0.000 1.385 428 I CB -0.331 37.746 38.000 0.129 0.000 1.064 428 I HN 0.341 nan 8.210 nan 0.000 0.414 429 A N 0.503 123.363 122.820 0.067 0.000 1.940 429 A HA -0.293 4.029 4.320 0.004 0.000 0.219 429 A C 2.307 179.924 177.584 0.055 0.000 1.176 429 A CA 1.864 53.934 52.037 0.054 0.000 0.631 429 A CB -1.028 17.999 19.000 0.045 0.000 0.814 429 A HN 0.599 nan 8.150 nan 0.000 0.446 430 Y N -0.444 119.799 120.300 -0.095 0.000 2.145 430 Y HA -0.180 4.372 4.550 0.004 0.000 0.286 430 Y C 1.797 177.642 175.900 -0.093 0.000 1.145 430 Y CA 1.610 59.619 58.100 -0.153 0.000 1.148 430 Y CB -0.724 37.562 38.460 -0.290 0.000 0.981 430 Y HN 0.215 nan 8.280 nan 0.000 0.507 431 F N 0.804 120.447 119.950 -0.512 0.000 2.171 431 F HA -0.070 4.459 4.527 0.004 0.000 0.300 431 F C 2.706 178.349 175.800 -0.262 0.000 1.090 431 F CA 1.219 58.902 58.000 -0.528 0.000 1.293 431 F CB -1.371 37.455 39.000 -0.290 0.000 1.013 431 F HN 0.202 nan 8.300 nan 0.000 0.486 432 A N -0.869 121.980 122.820 0.049 0.000 2.125 432 A HA -0.099 4.223 4.320 0.004 0.000 0.219 432 A C 1.589 179.176 177.584 0.006 0.000 1.156 432 A CA 0.816 52.871 52.037 0.029 0.000 0.671 432 A CB -0.891 18.132 19.000 0.038 0.000 0.794 432 A HN 0.212 nan 8.150 nan 0.000 0.459 433 S N 0.466 116.160 115.700 -0.008 0.000 2.558 433 S HA 0.161 4.633 4.470 0.004 0.000 0.293 433 S C -0.733 173.870 174.600 0.004 0.000 1.292 433 S CA -0.620 57.585 58.200 0.008 0.000 1.063 433 S CB 0.666 63.882 63.200 0.027 0.000 0.831 433 S HN 0.340 nan 8.310 nan 0.000 0.499 434 P HA -0.041 nan 4.420 nan 0.000 0.222 434 P C 0.697 178.005 177.300 0.013 0.000 1.147 434 P CA 1.087 64.192 63.100 0.009 0.000 0.790 434 P CB -0.108 31.598 31.700 0.010 0.000 0.780 435 A N -0.543 122.290 122.820 0.022 0.000 2.238 435 A HA 0.129 4.451 4.320 0.004 0.000 0.208 435 A C 1.738 179.345 177.584 0.039 0.000 1.177 435 A CA 0.447 52.503 52.037 0.031 0.000 0.804 435 A CB -0.709 18.315 19.000 0.040 0.000 0.823 435 A HN 0.102 nan 8.150 nan 0.000 0.482 436 S N 1.287 116.998 115.700 0.018 0.000 2.561 436 S HA 0.006 4.479 4.470 0.004 0.000 0.245 436 S C 1.395 175.996 174.600 0.002 0.000 1.001 436 S CA -0.089 58.111 58.200 0.001 0.000 1.002 436 S CB -0.331 62.799 63.200 -0.116 0.000 0.805 436 S HN 0.875 nan 8.310 nan 0.000 0.458 437 N N 2.060 120.766 118.700 0.010 0.000 2.381 437 N HA -0.067 4.675 4.740 0.004 0.000 0.182 437 N C 1.183 176.699 175.510 0.010 0.000 1.025 437 N CA 0.939 53.992 53.050 0.005 0.000 0.888 437 N CB -0.179 38.312 38.487 0.006 0.000 0.965 437 N HN 0.391 nan 8.380 nan 0.000 0.438 438 A N 0.415 123.251 122.820 0.025 0.000 2.278 438 A HA 0.321 4.643 4.320 0.004 0.000 0.212 438 A C 0.315 177.926 177.584 0.045 0.000 1.213 438 A CA -0.235 51.822 52.037 0.032 0.000 0.840 438 A CB 0.121 19.145 19.000 0.039 0.000 0.866 438 A HN 0.104 nan 8.150 nan 0.000 0.489 439 V N 0.286 120.226 119.914 0.045 0.000 2.326 439 V HA 0.563 4.685 4.120 0.004 0.000 0.281 439 V C -0.086 176.013 176.094 0.009 0.000 1.015 439 V CA -0.180 62.163 62.300 0.071 0.000 0.823 439 V CB 1.012 32.922 31.823 0.145 0.000 1.009 439 V HN 0.277 nan 8.190 nan 0.000 0.436 440 T N 2.659 117.204 114.554 -0.015 0.000 2.883 440 T HA 0.625 4.977 4.350 0.004 0.000 0.301 440 T C 0.783 175.438 174.700 -0.076 0.000 1.158 440 T CA 0.736 62.789 62.100 -0.079 0.000 1.007 440 T CB 1.624 70.456 68.868 -0.061 0.000 1.186 440 T HN 1.449 nan 8.240 nan 0.000 0.499 441 G N 2.424 111.154 108.800 -0.117 0.000 2.189 441 G HA2 -0.226 3.736 3.960 0.004 0.000 0.267 441 G HA3 -0.226 3.736 3.960 0.004 0.000 0.267 441 G C 0.130 174.983 174.900 -0.077 0.000 0.975 441 G CA 0.278 45.326 45.100 -0.086 0.000 0.644 441 G HN 0.811 nan 8.290 nan 0.000 0.537 442 N N -0.241 118.394 118.700 -0.108 0.000 2.530 442 N HA 0.413 5.155 4.740 0.004 0.000 0.273 442 N C -0.368 175.103 175.510 -0.065 0.000 1.173 442 N CA 0.132 53.165 53.050 -0.028 0.000 0.967 442 N CB 1.653 40.218 38.487 0.129 0.000 1.109 442 N HN 0.060 nan 8.380 nan 0.000 0.453 443 V N 3.906 123.841 119.914 0.035 0.000 2.444 443 V HA 0.425 4.548 4.120 0.004 0.000 0.294 443 V C -0.261 175.914 176.094 0.135 0.000 1.022 443 V CA -0.619 61.717 62.300 0.061 0.000 0.850 443 V CB 1.622 33.464 31.823 0.031 0.000 0.992 443 V HN 0.520 nan 8.190 nan 0.000 0.426 444 I N 4.779 125.469 120.570 0.200 0.000 2.439 444 I HA 0.486 4.658 4.170 0.004 0.000 0.285 444 I C 0.274 176.477 176.117 0.143 0.000 1.021 444 I CA -0.553 60.868 61.300 0.202 0.000 1.091 444 I CB 2.050 40.240 38.000 0.316 0.000 1.242 444 I HN 0.588 nan 8.210 nan 0.000 0.439 445 R N 3.928 124.484 120.500 0.093 0.000 2.539 445 R HA 0.477 4.820 4.340 0.004 0.000 0.275 445 R C -0.452 175.883 176.300 0.057 0.000 1.077 445 R CA -0.342 55.799 56.100 0.069 0.000 1.097 445 R CB 1.127 31.456 30.300 0.049 0.000 1.018 445 R HN 0.325 nan 8.270 nan 0.000 0.483 446 V N 3.111 123.055 119.914 0.049 0.000 2.266 446 V HA 0.104 4.226 4.120 0.004 0.000 0.266 446 V C 0.204 176.313 176.094 0.025 0.000 1.036 446 V CA -0.437 61.883 62.300 0.034 0.000 0.828 446 V CB 0.538 32.385 31.823 0.039 0.000 1.081 446 V HN 1.109 nan 8.190 nan 0.000 0.449 447 C N -0.380 118.932 119.300 0.020 0.000 3.911 447 C HA 0.575 5.037 4.460 0.004 0.000 0.318 447 C C 1.521 176.519 174.990 0.013 0.000 1.643 447 C CA -0.071 58.957 59.018 0.018 0.000 1.845 447 C CB -0.198 27.555 27.740 0.021 0.000 2.981 447 C HN 1.196 nan 8.230 nan 0.000 0.656 448 G N 1.289 110.095 108.800 0.009 0.000 2.225 448 G HA2 -0.306 3.657 3.960 0.004 0.000 0.267 448 G HA3 -0.306 3.657 3.960 0.004 0.000 0.267 448 G C 0.178 175.083 174.900 0.009 0.000 1.024 448 G CA 1.235 46.339 45.100 0.007 0.000 0.784 448 G HN 1.553 nan 8.290 nan 0.000 0.507 449 Q N -2.360 117.448 119.800 0.012 0.000 2.449 449 Q HA -0.032 4.310 4.340 0.004 0.000 0.351 449 Q C 0.610 176.620 176.000 0.016 0.000 1.456 449 Q CA 0.668 56.480 55.803 0.016 0.000 0.951 449 Q CB -1.333 27.414 28.738 0.016 0.000 1.153 449 Q HN 2.234 nan 8.270 nan 0.000 0.341 450 A N 2.591 125.421 122.820 0.017 0.000 2.462 450 A HA 0.237 4.560 4.320 0.004 0.000 0.243 450 A C 1.012 178.606 177.584 0.017 0.000 1.076 450 A CA 0.416 52.462 52.037 0.015 0.000 0.773 450 A CB 0.453 19.462 19.000 0.014 0.000 1.010 450 A HN 0.864 nan 8.150 nan 0.000 0.493 451 M N 2.711 122.321 119.600 0.016 0.000 2.149 451 M HA -0.073 4.409 4.480 0.004 0.000 0.261 451 M C 0.935 177.245 176.300 0.017 0.000 1.064 451 M CA 1.396 56.707 55.300 0.019 0.000 1.102 451 M CB -0.194 32.416 32.600 0.017 0.000 1.369 451 M HN 0.724 nan 8.290 nan 0.000 0.408 452 I N 1.322 121.900 120.570 0.013 0.000 2.648 452 I HA 0.312 4.484 4.170 0.004 0.000 0.284 452 I C 0.321 176.445 176.117 0.012 0.000 1.153 452 I CA 0.394 61.700 61.300 0.009 0.000 1.426 452 I CB 0.290 38.293 38.000 0.005 0.000 1.381 452 I HN 0.377 nan 8.210 nan 0.000 0.571 453 G N 4.706 113.513 108.800 0.011 0.000 2.494 453 G HA2 0.635 4.597 3.960 0.004 0.000 0.308 453 G HA3 0.635 4.597 3.960 0.004 0.000 0.308 453 G C -1.707 173.198 174.900 0.009 0.000 1.263 453 G CA -0.110 44.997 45.100 0.012 0.000 0.840 453 G HN 0.889 nan 8.290 nan 0.000 0.479 454 A N 0.000 122.827 122.820 0.012 0.000 2.254 454 A HA 0.000 4.322 4.320 0.004 0.000 0.244 454 A CA 0.000 52.042 52.037 0.009 0.000 0.836 454 A CB 0.000 19.009 19.000 0.014 0.000 0.831 454 A HN 0.000 nan 8.150 nan 0.000 0.486