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 3i5y_1_A DATA FIRST_RESID 88 DATA SEQUENCE SKLIHVPKED NSKEVTLDSL LEEGVLDKEI HKAITRMEFP GLTPVQQKTI DATA SEQUENCE KPILSSEDHD VIARAKTGTG KTFAFLIPIF QHLINTKFDS QYMVKAVIVA DATA SEQUENCE PTRDLALQIE AEVKKIHDMN YGLKKYACVS LVGGTDFRAA MNKMNKLRPN DATA SEQUENCE IVIATPGRLI DVLEKYSNKF FRFVDYKVLD EADRLLEIGF RDDLETISGI DATA SEQUENCE LNEKNSKSAD NIKTLLFSAT LDDKVQKLAN NIMNKKECLF LDTVDKNEPE DATA SEQUENCE AHERIDQSVV ISEKFANSIF AAVEHIKKQI KERDSNYKAI IFAPTVKFTS DATA SEQUENCE FLCSILKNEF KKDLPILEFH GKITQNKRTS LVKRFKKDES GILVCTDVGA DATA SEQUENCE RGMDFPNVHE VLQIGVPSEL ANYIHRIGRT ARSGKEGSSV LFICKDELPF DATA SEQUENCE VRELEDAKNI VIAKQEKYEP SEEIKSEVLE AVTEEPEDIS DIVISLISSY DATA SEQUENCE RSCIKEYRFS ERRILPEIAS TYGVLLNDPQ LKIPVSRRFL DKLGLSRSPI DATA SEQUENCE GKAMFEIRD 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 88 S HA 0.000 nan 4.470 nan 0.000 0.327 88 S C 0.000 174.613 174.600 0.021 0.000 1.055 88 S CA 0.000 58.208 58.200 0.014 0.000 1.107 88 S CB 0.000 63.206 63.200 0.010 0.000 0.593 89 K N 0.419 120.834 120.400 0.025 0.000 2.339 89 K HA 0.472 4.792 4.320 -0.001 0.000 0.286 89 K C -1.332 175.290 176.600 0.037 0.000 1.050 89 K CA -0.559 55.748 56.287 0.034 0.000 0.956 89 K CB 0.420 32.941 32.500 0.035 0.000 0.990 89 K HN 0.536 nan 8.250 nan 0.000 0.475 90 L N 7.250 128.503 121.223 0.049 0.000 2.294 90 L HA 0.386 4.725 4.340 -0.001 0.000 0.283 90 L C -0.933 175.979 176.870 0.070 0.000 1.015 90 L CA -0.244 54.626 54.840 0.050 0.000 0.831 90 L CB 1.003 43.099 42.059 0.062 0.000 1.217 90 L HN 0.548 nan 8.230 nan 0.000 0.420 91 I N 5.233 125.833 120.570 0.050 0.000 2.291 91 I HA 0.206 4.376 4.170 -0.001 0.000 0.292 91 I C 0.217 176.370 176.117 0.061 0.000 1.064 91 I CA -0.493 60.848 61.300 0.069 0.000 1.269 91 I CB 0.112 38.143 38.000 0.053 0.000 1.418 91 I HN 0.461 nan 8.210 nan 0.000 0.485 92 H N 5.784 124.865 119.070 0.018 0.000 2.886 92 H HA 0.167 4.723 4.556 -0.001 0.000 0.329 92 H C -0.451 174.870 175.328 -0.011 0.000 1.044 92 H CA 0.140 56.170 56.048 -0.031 0.000 1.456 92 H CB 1.587 31.282 29.762 -0.111 0.000 1.464 92 H HN 0.260 nan 8.280 nan 0.000 0.573 93 V N 7.580 127.545 119.914 0.086 0.000 2.315 93 V HA 0.136 4.255 4.120 -0.001 0.000 0.265 93 V C -1.941 174.187 176.094 0.057 0.000 1.019 93 V CA -1.361 60.980 62.300 0.068 0.000 0.824 93 V CB 0.997 32.855 31.823 0.058 0.000 1.072 93 V HN 0.648 nan 8.190 nan 0.000 0.448 94 P HA 0.173 nan 4.420 nan 0.000 0.275 94 P C -0.357 176.957 177.300 0.022 0.000 1.266 94 P CA -0.616 62.495 63.100 0.018 0.000 0.793 94 P CB 1.152 32.849 31.700 -0.005 0.000 1.074 95 K N 0.324 120.734 120.400 0.016 0.000 2.416 95 K HA 0.302 4.622 4.320 -0.001 0.000 0.283 95 K C 0.184 176.792 176.600 0.014 0.000 1.037 95 K CA 0.125 56.423 56.287 0.020 0.000 0.995 95 K CB -0.262 32.248 32.500 0.016 0.000 0.938 95 K HN 0.557 nan 8.250 nan 0.000 0.475 96 E N 2.333 122.544 120.200 0.018 0.000 2.179 96 E HA 0.256 4.606 4.350 -0.001 0.000 0.275 96 E C 0.226 176.835 176.600 0.014 0.000 0.945 96 E CA -0.008 56.401 56.400 0.015 0.000 0.792 96 E CB 1.181 30.892 29.700 0.018 0.000 1.125 96 E HN 0.766 nan 8.360 nan 0.000 0.397 97 D N -0.240 120.166 120.400 0.010 0.000 2.398 97 D HA 0.288 4.928 4.640 -0.001 0.000 0.210 97 D C 0.957 177.263 176.300 0.010 0.000 1.094 97 D CA 1.050 55.056 54.000 0.009 0.000 0.839 97 D CB -0.171 40.632 40.800 0.005 0.000 0.963 97 D HN 0.758 nan 8.370 nan 0.000 0.506 98 N N -0.089 118.617 118.700 0.011 0.000 2.143 98 N HA 0.328 5.068 4.740 -0.001 0.000 0.229 98 N C 0.990 176.508 175.510 0.014 0.000 1.294 98 N CA 0.537 53.593 53.050 0.011 0.000 0.883 98 N CB 0.482 38.975 38.487 0.009 0.000 1.148 98 N HN 0.391 nan 8.380 nan 0.000 0.511 99 S N -0.358 115.353 115.700 0.017 0.000 2.600 99 S HA 0.567 5.037 4.470 -0.001 0.000 0.265 99 S C 0.641 175.254 174.600 0.021 0.000 1.325 99 S CA 0.045 58.257 58.200 0.020 0.000 1.002 99 S CB 0.659 63.873 63.200 0.023 0.000 0.921 99 S HN 0.870 nan 8.310 nan 0.000 0.554 100 K N 0.633 121.047 120.400 0.022 0.000 2.322 100 K HA 0.260 4.579 4.320 -0.001 0.000 0.283 100 K C 0.103 176.718 176.600 0.025 0.000 1.042 100 K CA -0.509 55.792 56.287 0.022 0.000 0.958 100 K CB -0.102 32.412 32.500 0.022 0.000 0.984 100 K HN 0.798 nan 8.250 nan 0.000 0.473 101 E N 2.424 122.638 120.200 0.024 0.000 2.383 101 E HA 0.119 4.469 4.350 -0.001 0.000 0.257 101 E C -0.581 176.037 176.600 0.030 0.000 1.079 101 E CA -0.193 56.223 56.400 0.027 0.000 0.934 101 E CB 0.304 30.019 29.700 0.024 0.000 0.978 101 E HN 0.404 nan 8.360 nan 0.000 0.462 102 V N 4.374 124.308 119.914 0.034 0.000 2.775 102 V HA 0.222 4.341 4.120 -0.001 0.000 0.299 102 V C 0.660 176.777 176.094 0.038 0.000 1.062 102 V CA 0.078 62.401 62.300 0.038 0.000 1.063 102 V CB 1.342 33.190 31.823 0.042 0.000 0.994 102 V HN 0.889 nan 8.190 nan 0.000 0.483 103 T N 0.578 115.157 114.554 0.042 0.000 2.843 103 T HA 0.545 4.895 4.350 -0.001 0.000 0.302 103 T C 0.619 175.356 174.700 0.060 0.000 1.232 103 T CA -0.798 61.328 62.100 0.045 0.000 1.009 103 T CB 1.293 70.187 68.868 0.044 0.000 1.254 103 T HN 0.195 nan 8.240 nan 0.000 0.504 104 L N 0.441 121.698 121.223 0.057 0.000 1.989 104 L HA -0.082 4.257 4.340 -0.001 0.000 0.211 104 L C 2.375 179.393 176.870 0.246 0.000 1.071 104 L CA 1.736 56.634 54.840 0.097 0.000 0.749 104 L CB -0.569 41.447 42.059 -0.072 0.000 0.890 104 L HN 0.725 nan 8.230 nan 0.000 0.431 105 D N -0.258 120.274 120.400 0.220 0.000 2.106 105 D HA -0.189 4.450 4.640 -0.001 0.000 0.191 105 D C 2.378 178.717 176.300 0.065 0.000 0.997 105 D CA 1.921 56.020 54.000 0.164 0.000 0.834 105 D CB -0.283 40.584 40.800 0.111 0.000 0.956 105 D HN 0.374 nan 8.370 nan 0.000 0.448 106 S N 0.475 116.210 115.700 0.060 0.000 2.368 106 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 106 S C 2.327 176.949 174.600 0.038 0.000 1.030 106 S CA 0.709 58.932 58.200 0.038 0.000 0.999 106 S CB -0.807 62.415 63.200 0.037 0.000 0.844 106 S HN 0.256 nan 8.310 nan 0.000 0.459 107 L N 0.281 121.538 121.223 0.057 0.000 2.131 107 L HA -0.034 4.306 4.340 -0.001 0.000 0.210 107 L C 2.647 179.542 176.870 0.042 0.000 1.092 107 L CA 0.926 55.800 54.840 0.056 0.000 0.759 107 L CB -0.601 41.500 42.059 0.070 0.000 0.903 107 L HN 0.322 nan 8.230 nan 0.000 0.435 108 L N 0.114 121.356 121.223 0.031 0.000 1.988 108 L HA -0.212 4.128 4.340 -0.001 0.000 0.207 108 L C 2.661 179.503 176.870 -0.048 0.000 1.071 108 L CA 2.101 56.914 54.840 -0.045 0.000 0.744 108 L CB -0.726 41.192 42.059 -0.235 0.000 0.893 108 L HN 0.116 nan 8.230 nan 0.000 0.433 109 E N -0.630 119.543 120.200 -0.045 0.000 2.153 109 E HA -0.277 4.073 4.350 -0.001 0.000 0.194 109 E C 2.145 178.739 176.600 -0.009 0.000 0.988 109 E CA 1.205 57.586 56.400 -0.032 0.000 0.811 109 E CB -0.341 29.344 29.700 -0.026 0.000 0.746 109 E HN 0.716 nan 8.360 nan 0.000 0.466 110 E N -1.297 118.905 120.200 0.004 0.000 2.347 110 E HA -0.040 4.310 4.350 -0.001 0.000 0.196 110 E C 1.422 178.033 176.600 0.017 0.000 1.008 110 E CA 0.798 57.207 56.400 0.015 0.000 0.852 110 E CB -0.114 29.600 29.700 0.024 0.000 0.783 110 E HN 0.519 nan 8.360 nan 0.000 0.505 111 G N -0.450 108.358 108.800 0.014 0.000 2.179 111 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 111 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 111 G C 0.899 175.817 174.900 0.030 0.000 0.990 111 G CA 0.323 45.434 45.100 0.018 0.000 0.646 111 G HN 0.216 nan 8.290 nan 0.000 0.517 112 V N -0.029 119.907 119.914 0.037 0.000 2.346 112 V HA 0.273 4.393 4.120 -0.001 0.000 0.244 112 V C 1.365 177.489 176.094 0.050 0.000 1.037 112 V CA 1.387 63.716 62.300 0.050 0.000 1.029 112 V CB -0.187 31.670 31.823 0.057 0.000 0.663 112 V HN 0.259 nan 8.190 nan 0.000 0.454 113 L N 0.660 121.912 121.223 0.048 0.000 2.309 113 L HA 0.429 4.768 4.340 -0.001 0.000 0.282 113 L C -0.317 176.575 176.870 0.037 0.000 1.036 113 L CA -0.197 54.675 54.840 0.053 0.000 0.806 113 L CB 1.044 43.149 42.059 0.077 0.000 1.220 113 L HN 0.192 nan 8.230 nan 0.000 0.429 114 D N 1.437 121.860 120.400 0.039 0.000 2.329 114 D HA 0.403 5.043 4.640 -0.001 0.000 0.246 114 D C 1.128 177.449 176.300 0.035 0.000 1.111 114 D CA 0.318 54.336 54.000 0.029 0.000 0.941 114 D CB 1.208 42.027 40.800 0.033 0.000 1.169 114 D HN 0.542 nan 8.370 nan 0.000 0.441 115 K N 1.523 121.930 120.400 0.012 0.000 2.113 115 K HA -0.179 4.141 4.320 -0.001 0.000 0.208 115 K C 1.650 178.282 176.600 0.053 0.000 1.047 115 K CA 1.674 57.964 56.287 0.006 0.000 0.928 115 K CB -0.782 31.708 32.500 -0.016 0.000 0.716 115 K HN 0.588 nan 8.250 nan 0.000 0.446 116 E N -0.325 119.904 120.200 0.048 0.000 2.152 116 E HA -0.052 4.298 4.350 -0.001 0.000 0.192 116 E C 1.967 178.579 176.600 0.020 0.000 0.983 116 E CA 1.033 57.460 56.400 0.044 0.000 0.818 116 E CB -0.164 29.581 29.700 0.074 0.000 0.758 116 E HN 0.548 nan 8.360 nan 0.000 0.467 117 I N 0.791 121.375 120.570 0.024 0.000 2.480 117 I HA -0.161 4.008 4.170 -0.001 0.000 0.251 117 I C 2.335 178.427 176.117 -0.043 0.000 1.124 117 I CA 1.055 62.331 61.300 -0.041 0.000 1.444 117 I CB -0.333 37.659 38.000 -0.013 0.000 1.098 117 I HN 0.111 nan 8.210 nan 0.000 0.428 118 H N 1.165 120.194 119.070 -0.069 0.000 2.387 118 H HA -0.240 4.315 4.556 -0.001 0.000 0.299 118 H C 2.119 177.392 175.328 -0.092 0.000 1.099 118 H CA 2.137 58.143 56.048 -0.071 0.000 1.315 118 H CB 0.136 29.872 29.762 -0.044 0.000 1.380 118 H HN 0.332 nan 8.280 nan 0.000 0.513 119 K N 0.071 120.495 120.400 0.040 0.000 2.057 119 K HA -0.041 4.279 4.320 -0.001 0.000 0.206 119 K C 2.373 178.886 176.600 -0.146 0.000 1.050 119 K CA 1.028 57.299 56.287 -0.027 0.000 0.935 119 K CB -0.087 32.415 32.500 0.003 0.000 0.715 119 K HN 0.269 nan 8.250 nan 0.000 0.439 120 A N 0.853 123.574 122.820 -0.165 0.000 1.930 120 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 120 A C 1.890 179.298 177.584 -0.294 0.000 1.175 120 A CA 1.058 52.965 52.037 -0.217 0.000 0.627 120 A CB -0.290 18.566 19.000 -0.240 0.000 0.815 120 A HN 0.251 nan 8.150 nan 0.000 0.443 121 I N -0.621 119.754 120.570 -0.325 0.000 2.703 121 I HA -0.074 4.096 4.170 -0.001 0.000 0.259 121 I C 2.298 178.191 176.117 -0.373 0.000 1.151 121 I CA 1.380 62.454 61.300 -0.377 0.000 1.470 121 I CB -1.872 35.932 38.000 -0.328 0.000 1.112 121 I HN 0.174 nan 8.210 nan 0.000 0.437 122 T N 1.062 115.388 114.554 -0.379 0.000 2.746 122 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 122 T C 2.037 176.562 174.700 -0.293 0.000 1.039 122 T CA 1.279 63.172 62.100 -0.347 0.000 1.142 122 T CB -0.200 68.433 68.868 -0.392 0.000 0.866 122 T HN 0.237 nan 8.240 nan 0.000 0.444 123 R N 0.343 120.679 120.500 -0.275 0.000 2.241 123 R HA 0.106 4.446 4.340 -0.001 0.000 0.224 123 R C 2.225 178.339 176.300 -0.310 0.000 1.101 123 R CA 0.904 56.857 56.100 -0.245 0.000 0.995 123 R CB -0.247 29.930 30.300 -0.205 0.000 0.870 123 R HN 0.441 nan 8.270 nan 0.000 0.463 124 M N -0.102 119.226 119.600 -0.453 0.000 2.476 124 M HA -0.075 4.405 4.480 -0.001 0.000 0.262 124 M C 0.053 175.907 176.300 -0.744 0.000 1.079 124 M CA 0.714 55.608 55.300 -0.677 0.000 1.104 124 M CB 0.492 32.453 32.600 -1.065 0.000 1.409 124 M HN -0.123 nan 8.290 nan 0.000 0.467 125 E N -0.256 119.633 120.200 -0.519 0.000 2.340 125 E HA -0.166 4.184 4.350 -0.001 0.000 0.240 125 E C -0.811 175.652 176.600 -0.227 0.000 1.154 125 E CA 0.359 56.576 56.400 -0.305 0.000 0.717 125 E CB -2.875 26.704 29.700 -0.201 0.000 1.250 125 E HN 0.388 nan 8.360 nan 0.000 0.386 126 F N -0.648 119.254 119.950 -0.081 0.000 2.396 126 F HA 0.439 4.966 4.527 -0.001 0.000 0.343 126 F C -0.221 175.549 175.800 -0.049 0.000 1.104 126 F CA -2.312 55.653 58.000 -0.059 0.000 1.161 126 F CB 0.140 39.101 39.000 -0.065 0.000 1.146 126 F HN 0.001 nan 8.300 nan 0.000 0.522 127 P HA -0.061 nan 4.420 nan 0.000 0.217 127 P C 0.504 177.844 177.300 0.067 0.000 1.158 127 P CA 1.663 64.813 63.100 0.084 0.000 0.887 127 P CB 0.106 31.846 31.700 0.066 0.000 0.792 128 G N -3.059 105.787 108.800 0.077 0.000 2.650 128 G HA2 0.540 4.499 3.960 -0.001 0.000 0.310 128 G HA3 0.540 4.499 3.960 -0.001 0.000 0.310 128 G C -1.737 173.193 174.900 0.050 0.000 1.270 128 G CA -0.779 44.353 45.100 0.054 0.000 0.810 128 G HN 0.024 nan 8.290 nan 0.000 0.493 129 L N 1.559 122.799 121.223 0.029 0.000 2.350 129 L HA 0.433 4.773 4.340 -0.001 0.000 0.275 129 L C 1.461 178.330 176.870 -0.002 0.000 1.099 129 L CA -0.729 54.117 54.840 0.010 0.000 0.808 129 L CB 1.553 43.623 42.059 0.020 0.000 1.149 129 L HN 0.807 nan 8.230 nan 0.000 0.442 130 T N -0.734 113.805 114.554 -0.026 0.000 2.748 130 T HA 0.144 4.494 4.350 -0.001 0.000 0.304 130 T C -1.860 172.850 174.700 0.017 0.000 1.041 130 T CA -1.345 60.745 62.100 -0.017 0.000 1.033 130 T CB 0.857 69.701 68.868 -0.040 0.000 0.995 130 T HN 0.358 nan 8.240 nan 0.000 0.536 131 P HA -0.097 nan 4.420 nan 0.000 0.215 131 P C 1.809 179.145 177.300 0.060 0.000 1.157 131 P CA 0.499 63.625 63.100 0.043 0.000 0.868 131 P CB -0.235 31.491 31.700 0.045 0.000 0.788 132 V N -0.414 119.544 119.914 0.073 0.000 2.358 132 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 132 V C 2.238 178.402 176.094 0.117 0.000 1.047 132 V CA 1.969 64.337 62.300 0.113 0.000 1.035 132 V CB -1.042 30.871 31.823 0.151 0.000 0.658 132 V HN 0.086 nan 8.190 nan 0.000 0.452 133 Q N -0.694 119.150 119.800 0.075 0.000 2.061 133 Q HA -0.283 4.057 4.340 -0.001 0.000 0.204 133 Q C 2.339 178.380 176.000 0.068 0.000 0.984 133 Q CA 2.357 58.199 55.803 0.064 0.000 0.846 133 Q CB -0.227 28.528 28.738 0.028 0.000 0.902 133 Q HN 0.715 nan 8.270 nan 0.000 0.421 134 Q N 0.414 120.248 119.800 0.057 0.000 2.084 134 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 134 Q C 1.916 177.955 176.000 0.065 0.000 0.978 134 Q CA 1.198 57.034 55.803 0.055 0.000 0.844 134 Q CB -0.070 28.695 28.738 0.045 0.000 0.898 134 Q HN 0.163 nan 8.270 nan 0.000 0.426 135 K N -0.005 120.439 120.400 0.073 0.000 2.228 135 K HA -0.075 4.245 4.320 -0.001 0.000 0.202 135 K C 1.929 178.578 176.600 0.082 0.000 1.051 135 K CA 1.512 57.842 56.287 0.072 0.000 0.960 135 K CB 0.261 32.804 32.500 0.072 0.000 0.743 135 K HN 0.277 nan 8.250 nan 0.000 0.458 136 T N -2.380 112.240 114.554 0.111 0.000 3.023 136 T HA 0.137 4.487 4.350 -0.001 0.000 0.249 136 T C 1.833 176.615 174.700 0.135 0.000 1.050 136 T CA -0.032 62.150 62.100 0.135 0.000 1.088 136 T CB -0.141 68.876 68.868 0.249 0.000 0.946 136 T HN 0.052 nan 8.240 nan 0.000 0.480 137 I N 1.675 122.316 120.570 0.118 0.000 2.179 137 I HA -0.111 4.058 4.170 -0.001 0.000 0.242 137 I C 2.778 178.958 176.117 0.104 0.000 1.088 137 I CA 1.664 63.027 61.300 0.106 0.000 1.357 137 I CB -0.258 37.791 38.000 0.082 0.000 1.051 137 I HN 0.252 nan 8.210 nan 0.000 0.409 138 K N 0.987 121.446 120.400 0.097 0.000 2.001 138 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 138 K C -0.539 176.139 176.600 0.129 0.000 1.048 138 K CA 1.308 57.656 56.287 0.101 0.000 0.932 138 K CB -0.862 31.688 32.500 0.084 0.000 0.715 138 K HN 0.089 nan 8.250 nan 0.000 0.437 139 P HA -0.164 nan 4.420 nan 0.000 0.215 139 P C 1.188 178.628 177.300 0.234 0.000 1.157 139 P CA 1.440 64.636 63.100 0.160 0.000 0.874 139 P CB -0.010 31.723 31.700 0.055 0.000 0.790 140 I N -1.605 119.074 120.570 0.183 0.000 2.264 140 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 140 I C 2.118 178.403 176.117 0.280 0.000 1.111 140 I CA 1.448 62.888 61.300 0.233 0.000 1.382 140 I CB -0.534 37.570 38.000 0.174 0.000 1.060 140 I HN -0.083 nan 8.210 nan 0.000 0.418 141 L N -0.394 120.952 121.223 0.205 0.000 2.492 141 L HA 0.032 4.372 4.340 -0.001 0.000 0.223 141 L C 1.380 178.361 176.870 0.185 0.000 1.132 141 L CA -0.155 54.804 54.840 0.199 0.000 0.850 141 L CB -0.134 42.009 42.059 0.140 0.000 0.966 141 L HN 0.111 nan 8.230 nan 0.000 0.454 142 S N -0.074 115.737 115.700 0.184 0.000 2.552 142 S HA -0.065 4.405 4.470 -0.001 0.000 0.289 142 S C 1.453 176.063 174.600 0.017 0.000 1.304 142 S CA 0.158 58.426 58.200 0.114 0.000 1.063 142 S CB 0.744 64.044 63.200 0.167 0.000 0.848 142 S HN 0.405 nan 8.310 nan 0.000 0.499 143 S N 2.968 118.669 115.700 0.002 0.000 2.603 143 S HA 0.073 4.543 4.470 -0.001 0.000 0.229 143 S C 0.255 174.787 174.600 -0.114 0.000 0.972 143 S CA -0.062 58.121 58.200 -0.029 0.000 0.935 143 S CB -0.385 62.819 63.200 0.007 0.000 0.769 143 S HN 0.823 nan 8.310 nan 0.000 0.536 144 E N 1.877 121.954 120.200 -0.204 0.000 2.413 144 E HA 0.077 4.427 4.350 -0.001 0.000 0.263 144 E C -0.774 175.527 176.600 -0.498 0.000 1.015 144 E CA -0.092 56.120 56.400 -0.314 0.000 0.916 144 E CB 0.294 29.807 29.700 -0.313 0.000 0.947 144 E HN 0.137 nan 8.360 nan 0.000 0.440 145 D N 2.811 123.047 120.400 -0.272 0.000 2.558 145 D HA 0.066 4.705 4.640 -0.001 0.000 0.221 145 D C -1.203 175.043 176.300 -0.089 0.000 1.143 145 D CA -0.155 53.741 54.000 -0.174 0.000 1.010 145 D CB -0.392 40.358 40.800 -0.083 0.000 1.068 145 D HN 0.367 nan 8.370 nan 0.000 0.511 146 H N -0.960 118.101 119.070 -0.015 0.000 2.895 146 H HA 0.549 5.105 4.556 -0.001 0.000 0.373 146 H C -0.686 174.628 175.328 -0.024 0.000 1.174 146 H CA -1.143 54.896 56.048 -0.015 0.000 1.144 146 H CB 0.690 30.453 29.762 0.000 0.000 1.793 146 H HN -0.149 nan 8.280 nan 0.000 0.551 147 D N 0.518 121.000 120.400 0.137 0.000 2.387 147 D HA 0.451 5.090 4.640 -0.001 0.000 0.251 147 D C -0.233 176.013 176.300 -0.091 0.000 1.141 147 D CA -0.441 53.575 54.000 0.028 0.000 0.987 147 D CB 2.272 43.057 40.800 -0.025 0.000 1.116 147 D HN 0.277 nan 8.370 nan 0.000 0.491 148 V N 1.497 121.336 119.914 -0.125 0.000 2.577 148 V HA 0.398 4.518 4.120 -0.001 0.000 0.303 148 V C -0.001 175.893 176.094 -0.334 0.000 1.042 148 V CA -0.694 61.466 62.300 -0.233 0.000 0.872 148 V CB 1.776 33.490 31.823 -0.180 0.000 0.998 148 V HN 0.334 nan 8.190 nan 0.000 0.423 149 I N 3.468 123.772 120.570 -0.444 0.000 2.493 149 I HA 0.872 5.042 4.170 -0.001 0.000 0.298 149 I C 0.108 175.792 176.117 -0.721 0.000 0.998 149 I CA -0.635 60.275 61.300 -0.650 0.000 1.137 149 I CB 2.035 39.517 38.000 -0.862 0.000 1.310 149 I HN 0.708 nan 8.210 nan 0.000 0.445 150 A N 5.785 128.136 122.820 -0.780 0.000 2.408 150 A HA 0.677 4.997 4.320 -0.001 0.000 0.295 150 A C -0.896 176.508 177.584 -0.300 0.000 1.040 150 A CA -0.626 51.072 52.037 -0.564 0.000 0.707 150 A CB 1.538 20.046 19.000 -0.821 0.000 1.235 150 A HN 0.782 nan 8.150 nan 0.000 0.418 151 R N 1.885 122.358 120.500 -0.045 0.000 2.393 151 R HA 0.757 5.097 4.340 -0.001 0.000 0.315 151 R C -0.632 175.745 176.300 0.128 0.000 0.952 151 R CA -0.010 56.141 56.100 0.085 0.000 0.842 151 R CB 1.400 31.811 30.300 0.185 0.000 1.163 151 R HN 1.156 nan 8.270 nan 0.000 0.450 152 A N 3.854 126.762 122.820 0.146 0.000 2.587 152 A HA 0.464 4.783 4.320 -0.001 0.000 0.293 152 A C -1.166 176.494 177.584 0.126 0.000 1.087 152 A CA -0.966 51.152 52.037 0.135 0.000 0.692 152 A CB 1.475 20.564 19.000 0.148 0.000 1.291 152 A HN 0.681 nan 8.150 nan 0.000 0.407 153 K N 0.850 121.322 120.400 0.120 0.000 2.180 153 K HA 0.361 4.681 4.320 -0.001 0.000 0.251 153 K C 0.330 176.993 176.600 0.105 0.000 1.014 153 K CA 0.252 56.618 56.287 0.133 0.000 0.913 153 K CB 0.343 32.981 32.500 0.229 0.000 1.008 153 K HN 0.882 nan 8.250 nan 0.000 0.490 154 T N -1.306 113.292 114.554 0.074 0.000 2.866 154 T HA 0.170 4.519 4.350 -0.001 0.000 0.293 154 T C 1.078 175.735 174.700 -0.073 0.000 1.005 154 T CA 0.255 62.367 62.100 0.019 0.000 1.162 154 T CB 0.189 69.060 68.868 0.005 0.000 0.968 154 T HN 0.862 nan 8.240 nan 0.000 0.530 155 G N 2.593 111.349 108.800 -0.074 0.000 2.157 155 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.239 155 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.239 155 G C 0.541 175.374 174.900 -0.113 0.000 0.982 155 G CA 0.489 45.512 45.100 -0.127 0.000 0.650 155 G HN 1.718 nan 8.290 nan 0.000 0.527 156 T N -2.341 112.176 114.554 -0.061 0.000 3.214 156 T HA 0.519 4.868 4.350 -0.001 0.000 0.264 156 T C 1.732 176.389 174.700 -0.071 0.000 1.012 156 T CA 1.077 63.152 62.100 -0.042 0.000 0.901 156 T CB 0.479 69.367 68.868 0.034 0.000 1.070 156 T HN 2.136 nan 8.240 nan 0.000 0.561 157 G N 1.987 110.713 108.800 -0.123 0.000 2.149 157 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.235 157 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.235 157 G C 0.748 175.534 174.900 -0.190 0.000 1.018 157 G CA 0.262 45.256 45.100 -0.178 0.000 0.728 157 G HN 0.551 nan 8.290 nan 0.000 0.508 158 K N -0.505 119.800 120.400 -0.158 0.000 2.160 158 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 158 K C 2.643 178.905 176.600 -0.564 0.000 1.047 158 K CA 1.889 58.049 56.287 -0.211 0.000 0.930 158 K CB -0.281 32.201 32.500 -0.029 0.000 0.720 158 K HN 0.485 nan 8.250 nan 0.000 0.450 159 T N 1.097 115.267 114.554 -0.639 0.000 2.607 159 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 159 T C 1.536 175.491 174.700 -1.241 0.000 1.049 159 T CA 1.587 63.008 62.100 -1.130 0.000 1.162 159 T CB -0.370 67.969 68.868 -0.882 0.000 0.863 159 T HN 0.089 nan 8.240 nan 0.000 0.424 160 F N 1.616 121.218 119.950 -0.579 0.000 2.407 160 F HA 0.242 4.768 4.527 -0.001 0.000 0.299 160 F C 2.545 178.141 175.800 -0.340 0.000 1.097 160 F CA -0.250 57.511 58.000 -0.398 0.000 1.422 160 F CB -1.152 37.719 39.000 -0.215 0.000 1.067 160 F HN 0.142 nan 8.300 nan 0.000 0.539 161 A N 0.300 122.996 122.820 -0.208 0.000 2.032 161 A HA -0.214 4.105 4.320 -0.001 0.000 0.221 161 A C 1.901 179.427 177.584 -0.096 0.000 1.165 161 A CA 2.108 54.077 52.037 -0.113 0.000 0.645 161 A CB -1.251 17.707 19.000 -0.069 0.000 0.807 161 A HN 0.489 nan 8.150 nan 0.000 0.453 162 F N -2.980 116.802 119.950 -0.281 0.000 2.653 162 F HA 0.367 4.894 4.527 -0.001 0.000 0.288 162 F C 1.487 177.239 175.800 -0.081 0.000 1.121 162 F CA -0.133 57.747 58.000 -0.200 0.000 1.384 162 F CB -0.362 38.439 39.000 -0.332 0.000 1.115 162 F HN 0.000 nan 8.300 nan 0.000 0.599 163 L N 0.572 121.699 121.223 -0.161 0.000 2.141 163 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 163 L C 2.415 179.429 176.870 0.240 0.000 1.094 163 L CA 1.164 56.072 54.840 0.112 0.000 0.763 163 L CB -0.473 41.659 42.059 0.122 0.000 0.908 163 L HN 0.220 nan 8.230 nan 0.000 0.437 164 I N 0.184 120.839 120.570 0.141 0.000 2.163 164 I HA -0.176 3.994 4.170 -0.001 0.000 0.240 164 I C -0.287 175.895 176.117 0.109 0.000 1.081 164 I CA 1.288 62.655 61.300 0.111 0.000 1.353 164 I CB -1.369 36.653 38.000 0.037 0.000 1.054 164 I HN 0.195 nan 8.210 nan 0.000 0.407 165 P HA -0.130 nan 4.420 nan 0.000 0.218 165 P C 1.901 179.167 177.300 -0.056 0.000 1.149 165 P CA 1.587 64.698 63.100 0.018 0.000 0.817 165 P CB -0.039 31.664 31.700 0.005 0.000 0.785 166 I N -1.738 118.787 120.570 -0.074 0.000 2.179 166 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 166 I C 2.369 178.422 176.117 -0.107 0.000 1.088 166 I CA 1.452 62.650 61.300 -0.169 0.000 1.357 166 I CB -0.640 37.280 38.000 -0.134 0.000 1.051 166 I HN -0.190 nan 8.210 nan 0.000 0.409 167 F N 0.893 120.801 119.950 -0.070 0.000 2.126 167 F HA -0.322 4.205 4.527 -0.001 0.000 0.299 167 F C 2.747 178.439 175.800 -0.179 0.000 1.096 167 F CA 1.954 59.880 58.000 -0.123 0.000 1.255 167 F CB -0.518 38.448 39.000 -0.057 0.000 0.997 167 F HN 0.090 nan 8.300 nan 0.000 0.479 168 Q N -0.363 119.490 119.800 0.089 0.000 2.096 168 Q HA -0.275 4.064 4.340 -0.001 0.000 0.204 168 Q C 2.050 178.047 176.000 -0.006 0.000 0.982 168 Q CA 2.121 57.944 55.803 0.032 0.000 0.850 168 Q CB -0.598 28.176 28.738 0.059 0.000 0.901 168 Q HN 0.569 nan 8.270 nan 0.000 0.422 169 H N -0.713 118.311 119.070 -0.077 0.000 2.389 169 H HA -0.010 4.546 4.556 -0.001 0.000 0.299 169 H C 1.589 176.853 175.328 -0.106 0.000 1.081 169 H CA 1.702 57.728 56.048 -0.038 0.000 1.345 169 H CB -0.064 29.713 29.762 0.025 0.000 1.393 169 H HN 0.299 nan 8.280 nan 0.000 0.520 170 L N -0.371 120.717 121.223 -0.225 0.000 2.141 170 L HA -0.119 4.221 4.340 -0.001 0.000 0.209 170 L C 2.255 178.797 176.870 -0.546 0.000 1.094 170 L CA 1.002 55.584 54.840 -0.431 0.000 0.763 170 L CB -0.303 41.372 42.059 -0.640 0.000 0.908 170 L HN 0.348 nan 8.230 nan 0.000 0.437 171 I N -0.253 120.027 120.570 -0.483 0.000 2.193 171 I HA -0.228 3.942 4.170 -0.001 0.000 0.240 171 I C 2.193 178.199 176.117 -0.184 0.000 1.084 171 I CA 0.895 62.028 61.300 -0.279 0.000 1.365 171 I CB -0.452 37.470 38.000 -0.130 0.000 1.064 171 I HN 0.257 nan 8.210 nan 0.000 0.410 172 N N 0.651 119.255 118.700 -0.160 0.000 2.096 172 N HA -0.188 4.552 4.740 -0.001 0.000 0.195 172 N C 1.409 176.827 175.510 -0.153 0.000 1.017 172 N CA 2.112 55.088 53.050 -0.124 0.000 0.870 172 N CB -0.609 37.814 38.487 -0.106 0.000 1.024 172 N HN 0.470 nan 8.380 nan 0.000 0.434 173 T N -2.118 112.283 114.554 -0.254 0.000 3.293 173 T HA 0.237 4.587 4.350 -0.001 0.000 0.276 173 T C 1.126 175.709 174.700 -0.194 0.000 1.003 173 T CA -0.567 61.408 62.100 -0.209 0.000 0.916 173 T CB 0.160 68.850 68.868 -0.297 0.000 1.134 173 T HN 0.312 nan 8.240 nan 0.000 0.530 174 K N 0.531 120.772 120.400 -0.264 0.000 2.147 174 K HA -0.073 4.247 4.320 -0.001 0.000 0.205 174 K C 0.837 177.209 176.600 -0.380 0.000 1.049 174 K CA 1.224 57.324 56.287 -0.312 0.000 0.936 174 K CB -0.615 31.654 32.500 -0.386 0.000 0.722 174 K HN 0.404 nan 8.250 nan 0.000 0.446 175 F N 1.993 121.913 119.950 -0.050 0.000 2.743 175 F HA 0.150 4.677 4.527 -0.001 0.000 0.297 175 F C 0.141 175.871 175.800 -0.115 0.000 1.131 175 F CA -0.148 57.803 58.000 -0.081 0.000 1.426 175 F CB 0.045 39.011 39.000 -0.056 0.000 1.116 175 F HN -0.086 nan 8.300 nan 0.000 0.583 176 D N 0.211 120.615 120.400 0.007 0.000 2.274 176 D HA 0.174 4.814 4.640 -0.001 0.000 0.239 176 D C 0.480 176.682 176.300 -0.162 0.000 1.104 176 D CA 0.088 54.053 54.000 -0.059 0.000 0.840 176 D CB 1.328 42.110 40.800 -0.030 0.000 1.100 176 D HN -0.103 nan 8.370 nan 0.000 0.477 177 S N 1.522 117.064 115.700 -0.263 0.000 3.614 177 S HA -0.234 4.236 4.470 -0.001 0.000 0.360 177 S C 1.626 176.043 174.600 -0.304 0.000 1.023 177 S CA 0.541 58.491 58.200 -0.416 0.000 1.114 177 S CB -1.042 61.781 63.200 -0.628 0.000 0.907 177 S HN 0.693 nan 8.310 nan 0.000 0.470 178 Q N -0.136 119.446 119.800 -0.364 0.000 2.364 178 Q HA -0.137 4.203 4.340 -0.001 0.000 0.207 178 Q C 0.652 176.439 176.000 -0.354 0.000 0.970 178 Q CA 1.594 57.169 55.803 -0.379 0.000 0.888 178 Q CB -0.462 27.994 28.738 -0.469 0.000 0.951 178 Q HN 0.822 nan 8.270 nan 0.000 0.469 179 Y N 0.297 120.566 120.300 -0.053 0.000 2.532 179 Y HA 0.381 4.931 4.550 -0.001 0.000 0.283 179 Y C 0.540 176.439 175.900 -0.001 0.000 1.181 179 Y CA -0.330 57.758 58.100 -0.020 0.000 1.256 179 Y CB 0.294 38.740 38.460 -0.023 0.000 1.112 179 Y HN 0.015 nan 8.280 nan 0.000 0.521 180 M N -0.081 119.555 119.600 0.061 0.000 2.528 180 M HA 0.334 4.814 4.480 -0.001 0.000 0.321 180 M C -0.448 175.884 176.300 0.052 0.000 1.153 180 M CA -1.149 54.197 55.300 0.077 0.000 0.951 180 M CB 1.973 34.603 32.600 0.050 0.000 1.705 180 M HN -0.297 nan 8.290 nan 0.000 0.451 181 V N 3.837 123.749 119.914 -0.004 0.000 2.450 181 V HA 0.032 4.152 4.120 -0.001 0.000 0.281 181 V C 1.249 177.381 176.094 0.063 0.000 1.019 181 V CA 0.554 62.816 62.300 -0.064 0.000 1.062 181 V CB -0.382 31.232 31.823 -0.348 0.000 0.979 181 V HN 0.775 nan 8.190 nan 0.000 0.477 182 K N 3.397 123.850 120.400 0.088 0.000 2.354 182 K HA 0.447 4.766 4.320 -0.001 0.000 0.194 182 K C 0.485 177.187 176.600 0.170 0.000 1.045 182 K CA 0.490 56.874 56.287 0.161 0.000 1.026 182 K CB 1.012 33.624 32.500 0.187 0.000 0.866 182 K HN 0.685 nan 8.250 nan 0.000 0.530 183 A N 1.359 124.247 122.820 0.112 0.000 2.381 183 A HA 0.529 4.849 4.320 -0.001 0.000 0.299 183 A C -1.029 176.608 177.584 0.088 0.000 1.049 183 A CA -0.553 51.547 52.037 0.104 0.000 0.715 183 A CB 1.596 20.616 19.000 0.034 0.000 1.222 183 A HN -0.064 nan 8.150 nan 0.000 0.428 184 V N 4.320 124.293 119.914 0.099 0.000 2.376 184 V HA 0.364 4.484 4.120 -0.001 0.000 0.287 184 V C -0.405 175.696 176.094 0.012 0.000 1.015 184 V CA -0.140 62.216 62.300 0.093 0.000 0.834 184 V CB 1.103 33.014 31.823 0.146 0.000 1.001 184 V HN 0.747 nan 8.190 nan 0.000 0.428 185 I N 5.499 126.058 120.570 -0.018 0.000 2.321 185 I HA 0.489 4.658 4.170 -0.001 0.000 0.291 185 I C -0.356 175.711 176.117 -0.084 0.000 0.998 185 I CA -0.654 60.587 61.300 -0.097 0.000 1.227 185 I CB 1.684 39.637 38.000 -0.078 0.000 1.368 185 I HN 0.251 nan 8.210 nan 0.000 0.466 186 V N 5.348 125.188 119.914 -0.124 0.000 2.581 186 V HA 0.852 4.971 4.120 -0.001 0.000 0.303 186 V C 0.165 176.164 176.094 -0.157 0.000 1.041 186 V CA -0.446 61.779 62.300 -0.124 0.000 0.907 186 V CB 1.654 33.400 31.823 -0.128 0.000 0.994 186 V HN 0.888 nan 8.190 nan 0.000 0.442 187 A N 5.179 127.903 122.820 -0.160 0.000 2.556 187 A HA 0.883 5.203 4.320 -0.001 0.000 0.294 187 A C -2.383 175.047 177.584 -0.256 0.000 1.091 187 A CA -1.398 50.534 52.037 -0.175 0.000 0.704 187 A CB 1.964 20.906 19.000 -0.098 0.000 1.300 187 A HN 0.547 nan 8.150 nan 0.000 0.406 188 P HA 0.033 nan 4.420 nan 0.000 0.231 188 P C 0.580 177.832 177.300 -0.080 0.000 1.168 188 P CA 1.425 64.292 63.100 -0.388 0.000 0.779 188 P CB 0.115 31.679 31.700 -0.227 0.000 0.844 189 T N -4.136 110.402 114.554 -0.026 0.000 2.906 189 T HA 0.451 4.800 4.350 -0.001 0.000 0.295 189 T C 1.042 175.765 174.700 0.039 0.000 1.075 189 T CA -0.864 61.264 62.100 0.047 0.000 1.005 189 T CB 2.350 71.263 68.868 0.076 0.000 1.136 189 T HN -0.222 nan 8.240 nan 0.000 0.498 190 R N 0.573 121.113 120.500 0.067 0.000 2.066 190 R HA -0.029 4.311 4.340 -0.001 0.000 0.232 190 R C 1.673 178.013 176.300 0.067 0.000 1.131 190 R CA 1.922 58.059 56.100 0.061 0.000 0.955 190 R CB -0.313 30.034 30.300 0.078 0.000 0.851 190 R HN 0.704 nan 8.270 nan 0.000 0.432 191 D N 0.758 121.226 120.400 0.113 0.000 2.218 191 D HA -0.155 4.485 4.640 -0.001 0.000 0.204 191 D C 1.809 178.143 176.300 0.058 0.000 0.976 191 D CA 0.880 54.953 54.000 0.122 0.000 0.853 191 D CB -0.012 40.944 40.800 0.259 0.000 0.939 191 D HN 0.103 nan 8.370 nan 0.000 0.481 192 L N 0.989 122.238 121.223 0.044 0.000 2.179 192 L HA 0.089 4.429 4.340 -0.001 0.000 0.208 192 L C 2.227 179.090 176.870 -0.012 0.000 1.096 192 L CA 1.043 55.881 54.840 -0.003 0.000 0.779 192 L CB -0.549 41.505 42.059 -0.008 0.000 0.922 192 L HN -0.088 nan 8.230 nan 0.000 0.443 193 A N -0.324 122.494 122.820 -0.004 0.000 1.877 193 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 193 A C 2.213 179.795 177.584 -0.003 0.000 1.186 193 A CA 2.002 54.035 52.037 -0.006 0.000 0.620 193 A CB -0.874 18.123 19.000 -0.006 0.000 0.822 193 A HN 0.469 nan 8.150 nan 0.000 0.443 194 L N -0.873 120.353 121.223 0.004 0.000 2.201 194 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 194 L C 2.820 179.679 176.870 -0.017 0.000 1.105 194 L CA 1.506 56.347 54.840 0.001 0.000 0.775 194 L CB -0.448 41.621 42.059 0.016 0.000 0.913 194 L HN 0.616 nan 8.230 nan 0.000 0.440 195 Q N 0.776 120.555 119.800 -0.035 0.000 2.119 195 Q HA -0.181 4.159 4.340 -0.001 0.000 0.201 195 Q C 2.289 178.240 176.000 -0.081 0.000 0.972 195 Q CA 1.446 57.206 55.803 -0.073 0.000 0.847 195 Q CB 0.052 28.723 28.738 -0.113 0.000 0.903 195 Q HN 0.520 nan 8.270 nan 0.000 0.433 196 I N 0.627 121.162 120.570 -0.058 0.000 2.202 196 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 196 I C 2.477 178.575 176.117 -0.032 0.000 1.091 196 I CA 1.273 62.540 61.300 -0.054 0.000 1.368 196 I CB -0.399 37.618 38.000 0.029 0.000 1.058 196 I HN 0.346 nan 8.210 nan 0.000 0.410 197 E N 1.456 121.650 120.200 -0.010 0.000 2.114 197 E HA -0.318 4.032 4.350 -0.001 0.000 0.199 197 E C 2.256 178.850 176.600 -0.010 0.000 1.008 197 E CA 1.684 58.083 56.400 -0.002 0.000 0.810 197 E CB -0.062 29.639 29.700 0.002 0.000 0.739 197 E HN 0.510 nan 8.360 nan 0.000 0.456 198 A N 1.109 123.917 122.820 -0.020 0.000 1.902 198 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 198 A C 1.992 179.570 177.584 -0.011 0.000 1.181 198 A CA 1.582 53.610 52.037 -0.014 0.000 0.623 198 A CB -0.421 18.564 19.000 -0.025 0.000 0.818 198 A HN 0.246 nan 8.150 nan 0.000 0.443 199 E N -0.141 120.034 120.200 -0.041 0.000 2.072 199 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 199 E C 2.213 178.859 176.600 0.077 0.000 0.985 199 E CA 1.213 57.601 56.400 -0.019 0.000 0.801 199 E CB -0.766 28.781 29.700 -0.254 0.000 0.750 199 E HN 0.369 nan 8.360 nan 0.000 0.452 200 V N 2.123 122.058 119.914 0.035 0.000 2.324 200 V HA -0.269 3.851 4.120 -0.001 0.000 0.250 200 V C 2.280 178.273 176.094 -0.169 0.000 1.060 200 V CA 1.796 64.112 62.300 0.027 0.000 1.042 200 V CB -0.398 31.441 31.823 0.028 0.000 0.650 200 V HN 0.247 nan 8.190 nan 0.000 0.450 201 K N -0.223 120.127 120.400 -0.084 0.000 2.148 201 K HA -0.162 4.158 4.320 -0.001 0.000 0.204 201 K C 2.198 178.820 176.600 0.037 0.000 1.050 201 K CA 1.098 57.374 56.287 -0.019 0.000 0.942 201 K CB -0.197 32.333 32.500 0.050 0.000 0.724 201 K HN 0.445 nan 8.250 nan 0.000 0.446 202 K N 0.883 121.305 120.400 0.038 0.000 2.097 202 K HA -0.059 4.261 4.320 -0.001 0.000 0.206 202 K C 2.094 178.699 176.600 0.008 0.000 1.049 202 K CA 1.015 57.334 56.287 0.052 0.000 0.933 202 K CB -0.088 32.473 32.500 0.101 0.000 0.717 202 K HN 0.097 nan 8.250 nan 0.000 0.442 203 I N 0.236 120.783 120.570 -0.038 0.000 2.226 203 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 203 I C 2.065 178.144 176.117 -0.064 0.000 1.100 203 I CA 1.454 62.648 61.300 -0.177 0.000 1.374 203 I CB -0.400 37.368 38.000 -0.387 0.000 1.057 203 I HN 0.310 nan 8.210 nan 0.000 0.413 204 H N 0.076 119.141 119.070 -0.010 0.000 2.352 204 H HA -0.190 4.366 4.556 -0.001 0.000 0.299 204 H C 1.576 176.976 175.328 0.119 0.000 1.097 204 H CA 1.158 57.245 56.048 0.065 0.000 1.311 204 H CB 0.096 29.925 29.762 0.112 0.000 1.377 204 H HN 0.309 nan 8.280 nan 0.000 0.504 205 D N 0.070 120.609 120.400 0.230 0.000 2.317 205 D HA -0.067 4.572 4.640 -0.001 0.000 0.211 205 D C 1.622 177.979 176.300 0.096 0.000 0.966 205 D CA 0.540 54.685 54.000 0.243 0.000 0.876 205 D CB 0.232 41.131 40.800 0.165 0.000 0.927 205 D HN 0.343 nan 8.370 nan 0.000 0.519 206 M N -0.113 119.487 119.600 -0.000 0.000 2.556 206 M HA 0.038 4.518 4.480 -0.001 0.000 0.245 206 M C 0.275 176.500 176.300 -0.125 0.000 1.128 206 M CA 0.469 55.707 55.300 -0.103 0.000 1.069 206 M CB -0.304 32.207 32.600 -0.149 0.000 1.469 206 M HN -0.154 nan 8.290 nan 0.000 0.494 207 N N -0.473 118.196 118.700 -0.052 0.000 2.932 207 N HA 0.062 4.802 4.740 -0.001 0.000 0.242 207 N C -0.243 175.324 175.510 0.095 0.000 1.351 207 N CA -0.185 52.835 53.050 -0.050 0.000 0.785 207 N CB 0.404 38.860 38.487 -0.052 0.000 1.501 207 N HN -0.145 nan 8.380 nan 0.000 0.584 208 Y N 1.001 121.281 120.300 -0.033 0.000 2.465 208 Y HA 0.019 4.569 4.550 -0.001 0.000 0.289 208 Y C 2.188 178.045 175.900 -0.072 0.000 1.150 208 Y CA 1.378 59.449 58.100 -0.049 0.000 1.293 208 Y CB -0.704 37.729 38.460 -0.046 0.000 0.977 208 Y HN 0.620 nan 8.280 nan 0.000 0.556 209 G N -0.395 108.459 108.800 0.090 0.000 2.448 209 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.219 209 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.219 209 G C 1.589 176.481 174.900 -0.013 0.000 1.127 209 G CA 0.482 45.594 45.100 0.020 0.000 0.766 209 G HN 0.429 nan 8.290 nan 0.000 0.552 210 L N -0.470 120.791 121.223 0.064 0.000 2.558 210 L HA 0.166 4.506 4.340 -0.001 0.000 0.225 210 L C 2.546 179.439 176.870 0.038 0.000 1.128 210 L CA 0.140 55.106 54.840 0.210 0.000 0.868 210 L CB -0.016 42.218 42.059 0.292 0.000 1.006 210 L HN 0.138 nan 8.230 nan 0.000 0.454 211 K N 1.165 121.416 120.400 -0.248 0.000 2.211 211 K HA -0.204 4.116 4.320 -0.001 0.000 0.204 211 K C 2.029 178.394 176.600 -0.391 0.000 1.047 211 K CA 1.485 57.420 56.287 -0.587 0.000 0.935 211 K CB -0.039 32.240 32.500 -0.368 0.000 0.728 211 K HN 0.405 nan 8.250 nan 0.000 0.452 212 K N 0.013 120.194 120.400 -0.365 0.000 2.211 212 K HA -0.174 4.146 4.320 -0.001 0.000 0.204 212 K C 0.060 176.454 176.600 -0.343 0.000 1.047 212 K CA 1.227 57.279 56.287 -0.392 0.000 0.935 212 K CB -0.315 31.868 32.500 -0.528 0.000 0.728 212 K HN 0.055 nan 8.250 nan 0.000 0.452 213 Y N 2.174 122.491 120.300 0.028 0.000 2.636 213 Y HA 0.367 4.917 4.550 -0.001 0.000 0.334 213 Y C 0.611 176.587 175.900 0.126 0.000 1.286 213 Y CA -1.286 56.851 58.100 0.063 0.000 1.688 213 Y CB -0.642 37.887 38.460 0.115 0.000 1.662 213 Y HN 0.134 nan 8.280 nan 0.000 0.465 214 A N 1.107 124.020 122.820 0.155 0.000 2.346 214 A HA 0.534 4.854 4.320 -0.001 0.000 0.252 214 A C -0.139 177.538 177.584 0.154 0.000 1.089 214 A CA -0.381 51.751 52.037 0.157 0.000 0.797 214 A CB 0.385 19.423 19.000 0.062 0.000 1.047 214 A HN 0.763 nan 8.150 nan 0.000 0.494 215 C N 0.727 120.120 119.300 0.155 0.000 2.686 215 C HA 0.700 5.160 4.460 -0.001 0.000 0.318 215 C C -1.107 173.905 174.990 0.037 0.000 1.160 215 C CA -0.268 58.798 59.018 0.079 0.000 1.396 215 C CB 0.389 28.181 27.740 0.087 0.000 1.924 215 C HN 0.802 nan 8.230 nan 0.000 0.471 216 V N 5.203 125.112 119.914 -0.008 0.000 2.709 216 V HA 0.683 4.803 4.120 -0.001 0.000 0.308 216 V C 0.015 176.089 176.094 -0.034 0.000 1.062 216 V CA -0.304 61.974 62.300 -0.038 0.000 0.901 216 V CB 2.395 34.162 31.823 -0.094 0.000 1.003 216 V HN 1.014 nan 8.190 nan 0.000 0.425 217 S N 5.123 120.803 115.700 -0.033 0.000 2.442 217 S HA 0.783 5.252 4.470 -0.001 0.000 0.297 217 S C -0.850 173.722 174.600 -0.046 0.000 1.131 217 S CA -0.643 57.541 58.200 -0.025 0.000 1.092 217 S CB 0.881 64.074 63.200 -0.012 0.000 0.998 217 S HN 0.546 nan 8.310 nan 0.000 0.478 218 L N 4.105 125.305 121.223 -0.039 0.000 2.324 218 L HA 0.656 4.995 4.340 -0.001 0.000 0.274 218 L C -0.455 176.402 176.870 -0.022 0.000 1.012 218 L CA -0.808 53.997 54.840 -0.059 0.000 0.859 218 L CB 1.164 43.184 42.059 -0.064 0.000 1.224 218 L HN 0.742 nan 8.230 nan 0.000 0.429 219 V N -0.535 119.374 119.914 -0.009 0.000 3.078 219 V HA 0.893 5.013 4.120 -0.001 0.000 0.311 219 V C 0.355 176.476 176.094 0.046 0.000 1.138 219 V CA -0.640 61.674 62.300 0.022 0.000 1.007 219 V CB 1.610 33.447 31.823 0.024 0.000 1.045 219 V HN 0.559 nan 8.190 nan 0.000 0.432 220 G N 0.381 109.221 108.800 0.066 0.000 2.569 220 G HA2 0.537 4.496 3.960 -0.001 0.000 0.249 220 G HA3 0.537 4.496 3.960 -0.001 0.000 0.249 220 G C 1.068 176.013 174.900 0.075 0.000 1.216 220 G CA 0.173 45.323 45.100 0.084 0.000 0.845 220 G HN 2.540 nan 8.290 nan 0.000 0.568 221 G N -0.766 108.082 108.800 0.080 0.000 2.176 221 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.253 221 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.253 221 G C 0.540 175.479 174.900 0.065 0.000 0.979 221 G CA 1.274 46.417 45.100 0.071 0.000 0.641 221 G HN 1.868 nan 8.290 nan 0.000 0.530 222 T N -2.204 112.390 114.554 0.067 0.000 2.930 222 T HA 0.594 4.944 4.350 -0.001 0.000 0.290 222 T C -0.671 174.073 174.700 0.074 0.000 1.052 222 T CA -0.081 62.051 62.100 0.054 0.000 1.017 222 T CB 2.553 71.439 68.868 0.030 0.000 1.137 222 T HN 0.071 nan 8.240 nan 0.000 0.511 223 D N 0.412 120.850 120.400 0.062 0.000 2.382 223 D HA 0.098 4.738 4.640 -0.001 0.000 0.259 223 D C 0.511 176.874 176.300 0.104 0.000 1.224 223 D CA -0.614 53.440 54.000 0.090 0.000 0.894 223 D CB 0.282 41.120 40.800 0.064 0.000 1.127 223 D HN 0.533 nan 8.370 nan 0.000 0.487 224 F N 4.573 124.539 119.950 0.028 0.000 2.075 224 F HA -0.138 4.389 4.527 -0.001 0.000 0.297 224 F C 2.444 178.257 175.800 0.021 0.000 1.113 224 F CA 1.436 59.456 58.000 0.032 0.000 1.218 224 F CB 0.094 39.126 39.000 0.053 0.000 0.984 224 F HN 0.411 nan 8.300 nan 0.000 0.472 225 R N 0.298 120.985 120.500 0.311 0.000 2.091 225 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 225 R C 2.284 178.611 176.300 0.044 0.000 1.136 225 R CA 1.455 57.672 56.100 0.194 0.000 0.959 225 R CB -0.642 29.753 30.300 0.159 0.000 0.856 225 R HN 0.391 nan 8.270 nan 0.000 0.437 226 A N 0.458 123.293 122.820 0.024 0.000 1.930 226 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 226 A C 2.316 179.859 177.584 -0.068 0.000 1.175 226 A CA 1.489 53.518 52.037 -0.013 0.000 0.627 226 A CB -0.649 18.352 19.000 0.002 0.000 0.815 226 A HN 0.534 nan 8.150 nan 0.000 0.443 227 A N -1.353 121.396 122.820 -0.119 0.000 1.933 227 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 227 A C 2.105 179.537 177.584 -0.253 0.000 1.175 227 A CA 2.090 54.013 52.037 -0.189 0.000 0.628 227 A CB -0.408 18.442 19.000 -0.250 0.000 0.814 227 A HN 0.444 nan 8.150 nan 0.000 0.444 228 M N 0.161 119.591 119.600 -0.284 0.000 2.254 228 M HA -0.020 4.460 4.480 -0.001 0.000 0.265 228 M C 1.487 177.682 176.300 -0.176 0.000 1.066 228 M CA 1.120 56.236 55.300 -0.306 0.000 1.123 228 M CB -0.647 31.784 32.600 -0.282 0.000 1.388 228 M HN 0.388 nan 8.290 nan 0.000 0.425 229 N N 0.086 118.727 118.700 -0.098 0.000 2.104 229 N HA -0.191 4.548 4.740 -0.001 0.000 0.190 229 N C 1.638 177.109 175.510 -0.065 0.000 1.024 229 N CA 1.196 54.214 53.050 -0.052 0.000 0.853 229 N CB -0.354 38.117 38.487 -0.026 0.000 1.008 229 N HN 0.408 nan 8.380 nan 0.000 0.424 230 K N 0.036 120.381 120.400 -0.092 0.000 2.097 230 K HA 0.026 4.346 4.320 -0.001 0.000 0.205 230 K C 1.868 178.396 176.600 -0.120 0.000 1.050 230 K CA 0.787 57.020 56.287 -0.089 0.000 0.938 230 K CB 0.075 32.522 32.500 -0.088 0.000 0.718 230 K HN 0.016 nan 8.250 nan 0.000 0.442 231 M N 1.101 120.571 119.600 -0.216 0.000 2.117 231 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 231 M C 1.614 177.850 176.300 -0.106 0.000 1.065 231 M CA 1.429 56.519 55.300 -0.351 0.000 1.114 231 M CB -0.979 31.121 32.600 -0.833 0.000 1.361 231 M HN 0.210 nan 8.290 nan 0.000 0.408 232 N N 0.254 118.959 118.700 0.009 0.000 2.171 232 N HA -0.136 4.604 4.740 -0.001 0.000 0.184 232 N C 1.747 177.286 175.510 0.048 0.000 1.021 232 N CA 1.040 54.169 53.050 0.131 0.000 0.854 232 N CB -0.210 38.332 38.487 0.091 0.000 0.994 232 N HN 0.442 nan 8.380 nan 0.000 0.426 233 K N 1.052 121.454 120.400 0.004 0.000 2.062 233 K HA 0.050 4.369 4.320 -0.001 0.000 0.205 233 K C 1.878 178.475 176.600 -0.006 0.000 1.051 233 K CA 0.615 56.897 56.287 -0.010 0.000 0.941 233 K CB 0.122 32.611 32.500 -0.018 0.000 0.719 233 K HN 0.073 nan 8.250 nan 0.000 0.440 234 L N 0.229 121.450 121.223 -0.004 0.000 2.354 234 L HA 0.118 4.458 4.340 -0.001 0.000 0.212 234 L C 0.099 176.996 176.870 0.045 0.000 1.091 234 L CA -0.170 54.675 54.840 0.007 0.000 0.828 234 L CB 0.045 42.099 42.059 -0.007 0.000 0.973 234 L HN 0.140 nan 8.230 nan 0.000 0.461 235 R N -0.380 120.160 120.500 0.067 0.000 3.127 235 R HA -0.119 4.221 4.340 -0.001 0.000 0.247 235 R C -2.366 173.996 176.300 0.103 0.000 0.896 235 R CA 0.110 56.296 56.100 0.143 0.000 0.624 235 R CB -2.271 28.154 30.300 0.209 0.000 1.154 235 R HN 0.272 nan 8.270 nan 0.000 0.474 236 P HA 0.055 nan 4.420 nan 0.000 0.272 236 P C 0.038 177.345 177.300 0.013 0.000 1.223 236 P CA -0.150 62.958 63.100 0.013 0.000 0.784 236 P CB 0.510 32.188 31.700 -0.036 0.000 0.923 237 N N 0.446 119.164 118.700 0.030 0.000 2.373 237 N HA 0.163 4.903 4.740 -0.001 0.000 0.181 237 N C 0.190 175.690 175.510 -0.016 0.000 1.082 237 N CA 0.228 53.288 53.050 0.016 0.000 0.885 237 N CB 0.033 38.546 38.487 0.043 0.000 0.977 237 N HN 0.376 nan 8.380 nan 0.000 0.462 238 I N 0.910 121.463 120.570 -0.028 0.000 2.466 238 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 238 I C -1.028 175.081 176.117 -0.013 0.000 1.026 238 I CA -0.902 60.377 61.300 -0.035 0.000 1.078 238 I CB 2.409 40.357 38.000 -0.086 0.000 1.249 238 I HN -0.286 nan 8.210 nan 0.000 0.429 239 V N 6.919 126.843 119.914 0.017 0.000 2.555 239 V HA 0.527 4.647 4.120 -0.001 0.000 0.302 239 V C -0.132 175.986 176.094 0.039 0.000 1.038 239 V CA -0.497 61.826 62.300 0.037 0.000 0.887 239 V CB 2.417 34.314 31.823 0.123 0.000 0.991 239 V HN 0.446 nan 8.190 nan 0.000 0.434 240 I N 3.939 124.522 120.570 0.021 0.000 2.465 240 I HA 0.869 5.038 4.170 -0.001 0.000 0.291 240 I C -0.015 176.103 176.117 0.001 0.000 1.014 240 I CA -0.510 60.796 61.300 0.010 0.000 1.093 240 I CB 1.831 39.838 38.000 0.012 0.000 1.267 240 I HN 0.701 nan 8.210 nan 0.000 0.431 241 A N 3.658 126.471 122.820 -0.012 0.000 2.594 241 A HA 0.843 5.163 4.320 -0.001 0.000 0.291 241 A C -0.466 177.095 177.584 -0.038 0.000 1.105 241 A CA -0.595 51.432 52.037 -0.017 0.000 0.694 241 A CB 1.872 20.867 19.000 -0.008 0.000 1.291 241 A HN 0.688 nan 8.150 nan 0.000 0.410 242 T N -0.499 114.040 114.554 -0.025 0.000 2.929 242 T HA 0.594 4.944 4.350 -0.001 0.000 0.284 242 T C -2.194 172.494 174.700 -0.020 0.000 1.014 242 T CA -1.719 60.359 62.100 -0.037 0.000 1.051 242 T CB 1.348 70.220 68.868 0.007 0.000 1.028 242 T HN 0.235 nan 8.240 nan 0.000 0.485 243 P HA -0.056 nan 4.420 nan 0.000 0.214 243 P C 1.933 179.266 177.300 0.055 0.000 1.163 243 P CA 1.425 64.529 63.100 0.008 0.000 0.883 243 P CB -0.457 31.277 31.700 0.056 0.000 0.788 244 G N 0.024 108.883 108.800 0.098 0.000 2.553 244 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.218 244 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.218 244 G C 1.859 176.810 174.900 0.084 0.000 1.195 244 G CA 1.382 46.537 45.100 0.092 0.000 0.779 244 G HN 0.198 nan 8.290 nan 0.000 0.577 245 R N -0.068 120.483 120.500 0.086 0.000 2.115 245 R HA 0.127 4.467 4.340 -0.001 0.000 0.226 245 R C 2.327 178.681 176.300 0.089 0.000 1.100 245 R CA 0.845 57.013 56.100 0.114 0.000 0.980 245 R CB -0.755 29.602 30.300 0.095 0.000 0.875 245 R HN 0.351 nan 8.270 nan 0.000 0.445 246 L N 0.198 121.440 121.223 0.033 0.000 2.093 246 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 246 L C 1.879 178.730 176.870 -0.031 0.000 1.085 246 L CA 1.663 56.491 54.840 -0.020 0.000 0.755 246 L CB -0.394 41.635 42.059 -0.050 0.000 0.904 246 L HN 0.271 nan 8.230 nan 0.000 0.435 247 I N -0.516 120.055 120.570 0.002 0.000 2.179 247 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 247 I C 2.261 178.402 176.117 0.040 0.000 1.088 247 I CA 1.538 62.838 61.300 0.001 0.000 1.357 247 I CB -0.513 37.496 38.000 0.015 0.000 1.051 247 I HN 0.313 nan 8.210 nan 0.000 0.409 248 D N 0.874 121.332 120.400 0.096 0.000 2.133 248 D HA -0.180 4.460 4.640 -0.001 0.000 0.192 248 D C 2.108 178.565 176.300 0.260 0.000 1.001 248 D CA 1.550 55.648 54.000 0.163 0.000 0.844 248 D CB -0.032 40.918 40.800 0.249 0.000 0.944 248 D HN 0.110 nan 8.370 nan 0.000 0.447 249 V N 0.373 120.463 119.914 0.293 0.000 2.407 249 V HA -0.133 3.987 4.120 -0.001 0.000 0.245 249 V C 2.730 178.958 176.094 0.223 0.000 1.041 249 V CA 0.848 63.370 62.300 0.370 0.000 1.040 249 V CB -0.338 31.597 31.823 0.185 0.000 0.671 249 V HN 0.270 nan 8.190 nan 0.000 0.455 250 L N -0.151 121.072 121.223 -0.000 0.000 2.046 250 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 250 L C 2.560 179.423 176.870 -0.011 0.000 1.077 250 L CA 1.741 56.513 54.840 -0.113 0.000 0.747 250 L CB -0.586 41.342 42.059 -0.217 0.000 0.896 250 L HN 0.400 nan 8.230 nan 0.000 0.432 251 E N -0.082 120.118 120.200 0.000 0.000 2.265 251 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 251 E C 1.786 178.356 176.600 -0.051 0.000 0.996 251 E CA 0.987 57.376 56.400 -0.018 0.000 0.832 251 E CB 0.138 29.828 29.700 -0.017 0.000 0.756 251 E HN 0.498 nan 8.360 nan 0.000 0.491 252 K N -1.072 119.284 120.400 -0.073 0.000 2.399 252 K HA 0.089 4.409 4.320 -0.001 0.000 0.196 252 K C 0.224 176.533 176.600 -0.485 0.000 1.117 252 K CA 0.304 56.386 56.287 -0.342 0.000 0.965 252 K CB 0.682 32.867 32.500 -0.523 0.000 0.983 252 K HN 0.058 nan 8.250 nan 0.000 0.531 253 Y N -0.068 120.368 120.300 0.227 0.000 2.768 253 Y HA 0.110 4.660 4.550 -0.001 0.000 0.249 253 Y C 1.502 177.655 175.900 0.423 0.000 1.146 253 Y CA -0.557 57.745 58.100 0.335 0.000 1.171 253 Y CB 0.400 39.178 38.460 0.531 0.000 1.249 253 Y HN -0.020 nan 8.280 nan 0.000 0.567 254 S N -0.528 115.382 115.700 0.350 0.000 2.399 254 S HA -0.186 4.284 4.470 -0.001 0.000 0.231 254 S C 1.643 176.448 174.600 0.342 0.000 1.022 254 S CA 1.648 60.056 58.200 0.346 0.000 0.983 254 S CB -0.126 63.138 63.200 0.106 0.000 0.803 254 S HN 0.382 nan 8.310 nan 0.000 0.480 255 N N 1.872 120.699 118.700 0.211 0.000 2.216 255 N HA 0.024 4.764 4.740 -0.001 0.000 0.183 255 N C 1.613 177.189 175.510 0.111 0.000 1.017 255 N CA 1.264 54.391 53.050 0.128 0.000 0.861 255 N CB -0.365 38.164 38.487 0.070 0.000 0.986 255 N HN 0.659 nan 8.380 nan 0.000 0.428 256 K N -0.710 119.746 120.400 0.092 0.000 2.062 256 K HA 0.015 4.335 4.320 -0.001 0.000 0.205 256 K C 0.756 177.117 176.600 -0.399 0.000 1.051 256 K CA 1.162 57.316 56.287 -0.223 0.000 0.941 256 K CB 0.063 32.313 32.500 -0.417 0.000 0.719 256 K HN 0.065 nan 8.250 nan 0.000 0.440 257 F N -2.032 118.018 119.950 0.167 0.000 2.740 257 F HA 0.244 4.770 4.527 -0.000 0.000 0.304 257 F C 0.621 176.285 175.800 -0.227 0.000 1.098 257 F CA -0.400 57.536 58.000 -0.105 0.000 1.258 257 F CB 0.607 39.367 39.000 -0.399 0.000 1.061 257 F HN -0.138 nan 8.300 nan 0.000 0.598 258 F N -0.119 120.009 119.950 0.296 0.000 2.668 258 F HA 0.299 4.826 4.527 -0.001 0.000 0.301 258 F C 1.401 177.257 175.800 0.093 0.000 1.106 258 F CA -0.205 57.916 58.000 0.202 0.000 1.289 258 F CB -0.071 39.029 39.000 0.166 0.000 1.006 258 F HN -0.249 nan 8.300 nan 0.000 0.535 259 R N -0.584 119.997 120.500 0.135 0.000 2.313 259 R HA 0.107 4.447 4.340 -0.001 0.000 0.199 259 R C -0.038 175.942 176.300 -0.534 0.000 0.958 259 R CA 0.739 56.696 56.100 -0.239 0.000 1.047 259 R CB -0.123 29.903 30.300 -0.457 0.000 0.955 259 R HN 0.230 nan 8.270 nan 0.000 0.481 260 F N -0.628 119.378 119.950 0.094 0.000 2.815 260 F HA 0.217 4.744 4.527 -0.001 0.000 0.335 260 F C 0.011 175.862 175.800 0.085 0.000 1.179 260 F CA -0.709 57.336 58.000 0.075 0.000 1.204 260 F CB 0.767 39.803 39.000 0.060 0.000 1.050 260 F HN -0.314 nan 8.300 nan 0.000 0.510 261 V N 2.019 122.057 119.914 0.206 0.000 2.585 261 V HA -0.046 4.074 4.120 -0.001 0.000 0.296 261 V C 0.606 176.767 176.094 0.112 0.000 1.035 261 V CA 0.815 63.221 62.300 0.176 0.000 1.084 261 V CB 0.789 32.725 31.823 0.189 0.000 0.953 261 V HN 0.305 nan 8.190 nan 0.000 0.483 262 D N 2.382 122.844 120.400 0.103 0.000 2.423 262 D HA 0.131 4.770 4.640 -0.001 0.000 0.212 262 D C -0.373 175.749 176.300 -0.295 0.000 1.060 262 D CA 0.801 54.761 54.000 -0.068 0.000 0.872 262 D CB 0.668 41.463 40.800 -0.009 0.000 1.012 262 D HN 0.564 nan 8.370 nan 0.000 0.503 263 Y N 0.745 121.010 120.300 -0.058 0.000 2.421 263 Y HA 0.239 4.789 4.550 -0.000 0.000 0.339 263 Y C -0.155 175.727 175.900 -0.032 0.000 0.996 263 Y CA -1.125 56.935 58.100 -0.066 0.000 1.046 263 Y CB 1.891 40.291 38.460 -0.099 0.000 1.226 263 Y HN -0.325 nan 8.280 nan 0.000 0.445 264 K N 1.877 122.342 120.400 0.108 0.000 2.292 264 K HA 0.846 5.166 4.320 -0.001 0.000 0.257 264 K C -1.931 174.670 176.600 0.002 0.000 0.940 264 K CA -0.813 55.501 56.287 0.045 0.000 0.811 264 K CB 2.041 34.549 32.500 0.014 0.000 1.120 264 K HN 0.399 nan 8.250 nan 0.000 0.428 265 V N 4.391 124.257 119.914 -0.080 0.000 2.448 265 V HA 0.288 4.407 4.120 -0.001 0.000 0.295 265 V C -0.886 175.082 176.094 -0.210 0.000 1.025 265 V CA -0.944 61.240 62.300 -0.195 0.000 0.859 265 V CB 1.257 32.792 31.823 -0.481 0.000 0.988 265 V HN 0.656 nan 8.190 nan 0.000 0.431 266 L N 4.681 125.811 121.223 -0.156 0.000 2.272 266 L HA 0.455 4.794 4.340 -0.001 0.000 0.284 266 L C 0.089 176.882 176.870 -0.129 0.000 1.045 266 L CA 0.143 54.897 54.840 -0.143 0.000 0.842 266 L CB 0.783 42.780 42.059 -0.104 0.000 1.224 266 L HN 0.543 nan 8.230 nan 0.000 0.430 267 D N 3.179 123.474 120.400 -0.175 0.000 2.304 267 D HA 0.123 4.763 4.640 -0.001 0.000 0.247 267 D C 0.204 176.466 176.300 -0.063 0.000 1.089 267 D CA 0.054 54.001 54.000 -0.088 0.000 0.910 267 D CB 0.900 41.654 40.800 -0.077 0.000 1.199 267 D HN 0.388 nan 8.370 nan 0.000 0.426 268 E N 1.249 121.443 120.200 -0.010 0.000 2.228 268 E HA -0.249 4.101 4.350 -0.001 0.000 0.213 268 E C 0.760 177.330 176.600 -0.050 0.000 1.282 268 E CA 0.730 57.103 56.400 -0.046 0.000 0.707 268 E CB -1.877 27.756 29.700 -0.111 0.000 1.150 268 E HN 0.514 nan 8.360 nan 0.000 0.362 269 A N 1.452 124.258 122.820 -0.023 0.000 1.892 269 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 269 A C 1.938 179.507 177.584 -0.025 0.000 1.188 269 A CA 2.078 54.089 52.037 -0.044 0.000 0.631 269 A CB -0.282 18.683 19.000 -0.058 0.000 0.822 269 A HN 0.525 nan 8.150 nan 0.000 0.447 270 D N -0.272 120.129 120.400 0.003 0.000 2.158 270 D HA -0.247 4.393 4.640 -0.001 0.000 0.197 270 D C 1.911 178.236 176.300 0.042 0.000 0.995 270 D CA 1.749 55.766 54.000 0.029 0.000 0.846 270 D CB -0.481 40.358 40.800 0.065 0.000 0.941 270 D HN 0.436 nan 8.370 nan 0.000 0.456 271 R N 0.655 121.174 120.500 0.032 0.000 2.073 271 R HA 0.102 4.442 4.340 -0.001 0.000 0.229 271 R C 2.508 178.900 176.300 0.154 0.000 1.120 271 R CA 0.704 56.852 56.100 0.080 0.000 0.967 271 R CB -0.774 29.549 30.300 0.039 0.000 0.862 271 R HN 0.220 nan 8.270 nan 0.000 0.436 272 L N 0.363 121.595 121.223 0.015 0.000 2.450 272 L HA -0.063 4.277 4.340 -0.001 0.000 0.224 272 L C 1.383 178.310 176.870 0.094 0.000 1.149 272 L CA 0.738 55.559 54.840 -0.031 0.000 0.816 272 L CB -0.141 41.805 42.059 -0.188 0.000 0.932 272 L HN 0.234 nan 8.230 nan 0.000 0.449 273 L N -1.320 119.945 121.223 0.071 0.000 2.640 273 L HA 0.156 4.496 4.340 -0.001 0.000 0.230 273 L C 0.687 177.597 176.870 0.066 0.000 1.123 273 L CA -0.208 54.666 54.840 0.058 0.000 0.900 273 L CB 0.085 42.156 42.059 0.020 0.000 1.146 273 L HN 0.173 nan 8.230 nan 0.000 0.484 274 E N 0.950 121.206 120.200 0.093 0.000 2.374 274 E HA 0.164 4.514 4.350 -0.001 0.000 0.260 274 E C 0.045 176.668 176.600 0.037 0.000 1.101 274 E CA -0.636 55.798 56.400 0.058 0.000 0.907 274 E CB 1.323 31.059 29.700 0.059 0.000 1.014 274 E HN -0.032 nan 8.360 nan 0.000 0.427 275 I N 1.694 122.261 120.570 -0.005 0.000 2.845 275 I HA -0.155 4.015 4.170 -0.001 0.000 0.296 275 I C 1.601 177.669 176.117 -0.081 0.000 1.216 275 I CA 1.569 62.850 61.300 -0.032 0.000 1.438 275 I CB -0.466 37.508 38.000 -0.044 0.000 1.342 275 I HN 0.988 nan 8.210 nan 0.000 0.577 276 G N 5.257 114.000 108.800 -0.095 0.000 2.345 276 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 276 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 276 G C 0.599 175.355 174.900 -0.240 0.000 1.058 276 G CA 0.053 45.030 45.100 -0.205 0.000 0.632 276 G HN 0.460 nan 8.290 nan 0.000 0.508 277 F N 0.738 120.678 119.950 -0.017 0.000 2.678 277 F HA 0.426 4.953 4.527 -0.001 0.000 0.291 277 F C 2.388 178.176 175.800 -0.019 0.000 1.123 277 F CA 0.811 58.801 58.000 -0.018 0.000 1.395 277 F CB -0.227 38.761 39.000 -0.019 0.000 1.121 277 F HN 0.221 nan 8.300 nan 0.000 0.592 278 R N 0.685 121.276 120.500 0.152 0.000 2.081 278 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 278 R C 1.535 177.868 176.300 0.055 0.000 1.131 278 R CA 2.062 58.211 56.100 0.082 0.000 0.960 278 R CB -0.282 30.046 30.300 0.047 0.000 0.856 278 R HN 0.073 nan 8.270 nan 0.000 0.436 279 D N 0.416 120.842 120.400 0.044 0.000 2.144 279 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 279 D C 1.383 177.704 176.300 0.035 0.000 0.978 279 D CA 1.158 55.174 54.000 0.026 0.000 0.833 279 D CB -0.292 40.514 40.800 0.011 0.000 0.961 279 D HN 0.235 nan 8.370 nan 0.000 0.470 280 D N -0.113 120.326 120.400 0.066 0.000 2.144 280 D HA -0.093 4.547 4.640 -0.001 0.000 0.199 280 D C 2.100 178.425 176.300 0.043 0.000 0.984 280 D CA 0.247 54.289 54.000 0.070 0.000 0.834 280 D CB -0.081 40.803 40.800 0.141 0.000 0.955 280 D HN 0.130 nan 8.370 nan 0.000 0.465 281 L N 0.913 122.163 121.223 0.045 0.000 2.093 281 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 281 L C 2.111 178.980 176.870 -0.003 0.000 1.085 281 L CA 1.439 56.282 54.840 0.006 0.000 0.755 281 L CB -0.780 41.279 42.059 0.000 0.000 0.904 281 L HN 0.125 nan 8.230 nan 0.000 0.435 282 E N -0.985 119.218 120.200 0.005 0.000 2.106 282 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 282 E C 1.962 178.557 176.600 -0.007 0.000 0.984 282 E CA 1.601 58.000 56.400 -0.003 0.000 0.806 282 E CB 0.088 29.789 29.700 0.000 0.000 0.750 282 E HN 0.455 nan 8.360 nan 0.000 0.458 283 T N 1.292 115.844 114.554 -0.004 0.000 2.737 283 T HA -0.124 4.226 4.350 -0.001 0.000 0.265 283 T C 1.980 176.667 174.700 -0.022 0.000 1.038 283 T CA 0.868 62.962 62.100 -0.011 0.000 1.144 283 T CB -0.187 68.677 68.868 -0.005 0.000 0.866 283 T HN 0.094 nan 8.240 nan 0.000 0.434 284 I N 1.030 121.585 120.570 -0.025 0.000 2.163 284 I HA -0.212 3.958 4.170 -0.001 0.000 0.243 284 I C 2.797 178.890 176.117 -0.040 0.000 1.085 284 I CA 1.231 62.504 61.300 -0.045 0.000 1.347 284 I CB -0.375 37.597 38.000 -0.047 0.000 1.044 284 I HN 0.237 nan 8.210 nan 0.000 0.408 285 S N 0.503 116.186 115.700 -0.029 0.000 2.382 285 S HA -0.117 4.352 4.470 -0.001 0.000 0.228 285 S C 2.101 176.688 174.600 -0.021 0.000 1.027 285 S CA 1.511 59.697 58.200 -0.024 0.000 0.991 285 S CB -0.605 62.582 63.200 -0.022 0.000 0.823 285 S HN 0.561 nan 8.310 nan 0.000 0.469 286 G N 1.303 110.090 108.800 -0.021 0.000 2.408 286 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.217 286 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.217 286 G C 1.418 176.306 174.900 -0.020 0.000 1.150 286 G CA 0.807 45.895 45.100 -0.019 0.000 0.776 286 G HN 0.561 nan 8.290 nan 0.000 0.542 287 I N 0.352 120.906 120.570 -0.026 0.000 2.163 287 I HA -0.092 4.078 4.170 -0.001 0.000 0.240 287 I C 2.689 178.795 176.117 -0.019 0.000 1.081 287 I CA 0.667 61.950 61.300 -0.028 0.000 1.353 287 I CB -0.242 37.730 38.000 -0.047 0.000 1.054 287 I HN 0.110 nan 8.210 nan 0.000 0.407 288 L N 0.539 121.750 121.223 -0.019 0.000 2.127 288 L HA -0.239 4.101 4.340 -0.001 0.000 0.211 288 L C 2.195 179.067 176.870 0.004 0.000 1.089 288 L CA 1.252 56.099 54.840 0.012 0.000 0.757 288 L CB -0.769 41.303 42.059 0.022 0.000 0.899 288 L HN 0.339 nan 8.230 nan 0.000 0.434 289 N N -0.061 118.633 118.700 -0.010 0.000 2.171 289 N HA -0.184 4.555 4.740 -0.001 0.000 0.184 289 N C 1.763 177.261 175.510 -0.021 0.000 1.021 289 N CA 1.139 54.179 53.050 -0.017 0.000 0.854 289 N CB -0.063 38.413 38.487 -0.019 0.000 0.994 289 N HN 0.403 nan 8.380 nan 0.000 0.426 290 E N 0.816 121.005 120.200 -0.019 0.000 2.110 290 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 290 E C 0.907 177.491 176.600 -0.027 0.000 0.988 290 E CA 1.026 57.413 56.400 -0.021 0.000 0.804 290 E CB 0.195 29.885 29.700 -0.017 0.000 0.745 290 E HN 0.086 nan 8.360 nan 0.000 0.458 291 K N 0.922 121.308 120.400 -0.023 0.000 2.444 291 K HA 0.057 4.376 4.320 -0.001 0.000 0.193 291 K C 0.498 177.052 176.600 -0.077 0.000 1.024 291 K CA -0.135 56.134 56.287 -0.030 0.000 1.077 291 K CB -0.157 32.349 32.500 0.010 0.000 0.833 291 K HN 0.170 nan 8.250 nan 0.000 0.517 292 N N 1.730 120.384 118.700 -0.076 0.000 2.492 292 N HA -0.048 4.692 4.740 -0.001 0.000 0.262 292 N C 0.858 176.266 175.510 -0.169 0.000 1.202 292 N CA 0.185 53.160 53.050 -0.125 0.000 0.926 292 N CB 1.039 39.486 38.487 -0.066 0.000 1.078 292 N HN 0.050 nan 8.380 nan 0.000 0.454 293 S N 3.200 118.720 115.700 -0.300 0.000 2.461 293 S HA -0.011 4.458 4.470 -0.001 0.000 0.228 293 S C 1.369 175.911 174.600 -0.096 0.000 1.005 293 S CA 0.632 58.681 58.200 -0.252 0.000 0.942 293 S CB 0.269 63.191 63.200 -0.463 0.000 0.776 293 S HN 0.569 nan 8.310 nan 0.000 0.514 294 K N 1.327 121.690 120.400 -0.061 0.000 2.108 294 K HA 0.210 4.530 4.320 -0.001 0.000 0.204 294 K C 0.617 177.206 176.600 -0.018 0.000 1.036 294 K CA 0.954 57.235 56.287 -0.010 0.000 0.965 294 K CB 0.201 32.712 32.500 0.019 0.000 0.804 294 K HN 0.531 nan 8.250 nan 0.000 0.454 295 S N -2.198 113.485 115.700 -0.027 0.000 2.615 295 S HA 0.485 4.954 4.470 -0.001 0.000 0.268 295 S C 0.069 174.652 174.600 -0.029 0.000 1.146 295 S CA -0.500 57.686 58.200 -0.025 0.000 0.818 295 S CB 1.217 64.407 63.200 -0.018 0.000 1.111 295 S HN 0.057 nan 8.310 nan 0.000 0.465 296 A N 0.510 123.315 122.820 -0.025 0.000 2.119 296 A HA 0.103 4.423 4.320 -0.001 0.000 0.217 296 A C 1.256 178.825 177.584 -0.025 0.000 1.153 296 A CA 1.505 53.527 52.037 -0.024 0.000 0.692 296 A CB -0.758 18.230 19.000 -0.020 0.000 0.799 296 A HN 0.892 nan 8.150 nan 0.000 0.458 297 D N -1.462 118.922 120.400 -0.026 0.000 2.501 297 D HA 0.026 4.666 4.640 -0.001 0.000 0.226 297 D C 0.758 177.033 176.300 -0.041 0.000 1.198 297 D CA -0.060 53.922 54.000 -0.030 0.000 0.830 297 D CB -0.652 40.133 40.800 -0.025 0.000 1.014 297 D HN 0.246 nan 8.370 nan 0.000 0.496 298 N N 0.805 119.480 118.700 -0.042 0.000 2.106 298 N HA -0.041 4.698 4.740 -0.001 0.000 0.188 298 N C 0.471 175.926 175.510 -0.092 0.000 1.029 298 N CA 0.534 53.552 53.050 -0.053 0.000 0.848 298 N CB -0.102 38.365 38.487 -0.033 0.000 1.007 298 N HN 0.195 nan 8.380 nan 0.000 0.423 299 I N 1.680 122.201 120.570 -0.082 0.000 2.668 299 I HA -0.077 4.093 4.170 -0.001 0.000 0.285 299 I C 0.444 176.474 176.117 -0.145 0.000 1.168 299 I CA 0.357 61.587 61.300 -0.115 0.000 1.424 299 I CB 0.468 38.435 38.000 -0.056 0.000 1.377 299 I HN 0.144 nan 8.210 nan 0.000 0.560 300 K N 4.491 124.736 120.400 -0.259 0.000 2.144 300 K HA 0.447 4.766 4.320 -0.001 0.000 0.270 300 K C -0.434 176.118 176.600 -0.079 0.000 1.005 300 K CA -0.494 55.674 56.287 -0.199 0.000 0.932 300 K CB 1.261 33.560 32.500 -0.335 0.000 1.021 300 K HN 0.493 nan 8.250 nan 0.000 0.462 301 T N 2.859 117.401 114.554 -0.020 0.000 2.807 301 T HA 0.421 4.771 4.350 -0.001 0.000 0.279 301 T C -0.607 174.095 174.700 0.004 0.000 0.993 301 T CA -0.706 61.391 62.100 -0.005 0.000 0.970 301 T CB 0.579 69.426 68.868 -0.035 0.000 0.950 301 T HN 0.274 nan 8.240 nan 0.000 0.441 302 L N 4.344 125.578 121.223 0.017 0.000 2.319 302 L HA 0.563 4.902 4.340 -0.001 0.000 0.281 302 L C -0.685 176.155 176.870 -0.051 0.000 1.005 302 L CA -0.830 54.015 54.840 0.007 0.000 0.828 302 L CB 1.187 43.342 42.059 0.161 0.000 1.227 302 L HN 0.366 nan 8.230 nan 0.000 0.415 303 L N 3.646 124.751 121.223 -0.197 0.000 2.296 303 L HA 0.570 4.910 4.340 -0.001 0.000 0.286 303 L C -1.010 175.658 176.870 -0.337 0.000 1.023 303 L CA -0.303 54.421 54.840 -0.194 0.000 0.812 303 L CB 1.495 43.422 42.059 -0.220 0.000 1.223 303 L HN 0.395 nan 8.230 nan 0.000 0.421 304 F N 1.384 121.268 119.950 -0.110 0.000 2.556 304 F HA 0.644 5.170 4.527 -0.001 0.000 0.314 304 F C 0.180 175.970 175.800 -0.018 0.000 1.106 304 F CA -0.307 57.667 58.000 -0.042 0.000 0.911 304 F CB 2.352 41.373 39.000 0.036 0.000 1.190 304 F HN 0.434 nan 8.300 nan 0.000 0.448 305 S N 0.901 116.710 115.700 0.182 0.000 2.595 305 S HA 0.642 5.112 4.470 -0.001 0.000 0.270 305 S C -0.074 174.641 174.600 0.192 0.000 1.145 305 S CA 0.095 58.403 58.200 0.180 0.000 0.825 305 S CB 1.152 64.428 63.200 0.127 0.000 1.107 305 S HN 0.794 nan 8.310 nan 0.000 0.461 306 A N 1.083 124.056 122.820 0.254 0.000 2.169 306 A HA 0.319 4.639 4.320 -0.001 0.000 0.212 306 A C 0.803 178.443 177.584 0.094 0.000 1.153 306 A CA 1.282 53.412 52.037 0.155 0.000 0.756 306 A CB -0.483 18.570 19.000 0.088 0.000 0.813 306 A HN 1.254 nan 8.150 nan 0.000 0.471 307 T N -0.398 114.252 114.554 0.160 0.000 3.009 307 T HA 0.595 4.945 4.350 -0.001 0.000 0.346 307 T C -0.877 173.900 174.700 0.129 0.000 1.092 307 T CA -0.616 61.559 62.100 0.125 0.000 1.080 307 T CB 0.352 69.306 68.868 0.143 0.000 1.037 307 T HN 0.718 nan 8.240 nan 0.000 0.487 308 L N -0.358 120.936 121.223 0.118 0.000 2.582 308 L HA 1.004 5.344 4.340 -0.001 0.000 0.257 308 L C -1.401 175.589 176.870 0.200 0.000 0.974 308 L CA -0.985 53.922 54.840 0.112 0.000 0.851 308 L CB 1.490 43.567 42.059 0.030 0.000 1.424 308 L HN 0.543 nan 8.230 nan 0.000 0.412 309 D N -1.328 119.192 120.400 0.200 0.000 2.837 309 D HA 0.367 5.007 4.640 -0.001 0.000 0.294 309 D C -0.128 176.359 176.300 0.311 0.000 1.158 309 D CA -0.350 53.806 54.000 0.260 0.000 1.073 309 D CB 0.256 41.136 40.800 0.134 0.000 1.419 309 D HN 0.503 nan 8.370 nan 0.000 0.584 310 D N -0.724 119.824 120.400 0.247 0.000 2.178 310 D HA -0.090 4.550 4.640 -0.001 0.000 0.201 310 D C 1.975 178.348 176.300 0.122 0.000 0.980 310 D CA 2.534 56.659 54.000 0.207 0.000 0.842 310 D CB -0.581 40.318 40.800 0.164 0.000 0.948 310 D HN 0.602 nan 8.370 nan 0.000 0.472 311 K N 0.986 121.443 120.400 0.095 0.000 2.160 311 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 311 K C 2.280 178.908 176.600 0.046 0.000 1.047 311 K CA 1.655 57.978 56.287 0.060 0.000 0.930 311 K CB -1.503 31.027 32.500 0.051 0.000 0.720 311 K HN 0.330 nan 8.250 nan 0.000 0.450 312 V N -2.525 117.419 119.914 0.049 0.000 2.871 312 V HA -0.002 4.118 4.120 -0.001 0.000 0.256 312 V C 2.594 178.684 176.094 -0.007 0.000 1.082 312 V CA 1.991 64.300 62.300 0.015 0.000 1.105 312 V CB -1.003 30.819 31.823 -0.003 0.000 0.713 312 V HN 0.640 nan 8.190 nan 0.000 0.473 313 Q N 1.022 120.826 119.800 0.006 0.000 2.291 313 Q HA -0.116 4.224 4.340 -0.001 0.000 0.205 313 Q C 2.327 178.328 176.000 0.002 0.000 0.970 313 Q CA 2.027 57.825 55.803 -0.008 0.000 0.876 313 Q CB -0.638 28.112 28.738 0.020 0.000 0.935 313 Q HN 0.841 nan 8.270 nan 0.000 0.455 314 K N -0.444 119.965 120.400 0.014 0.000 2.062 314 K HA 0.083 4.402 4.320 -0.001 0.000 0.205 314 K C 2.059 178.662 176.600 0.004 0.000 1.051 314 K CA 0.866 57.160 56.287 0.011 0.000 0.941 314 K CB -0.126 32.384 32.500 0.018 0.000 0.719 314 K HN 0.461 nan 8.250 nan 0.000 0.440 315 L N 0.411 121.636 121.223 0.004 0.000 2.201 315 L HA -0.057 4.282 4.340 -0.001 0.000 0.212 315 L C 2.272 179.138 176.870 -0.006 0.000 1.105 315 L CA 0.935 55.776 54.840 0.001 0.000 0.775 315 L CB -0.249 41.814 42.059 0.006 0.000 0.913 315 L HN 0.244 nan 8.230 nan 0.000 0.440 316 A N -0.495 122.315 122.820 -0.016 0.000 2.208 316 A HA -0.120 4.199 4.320 -0.001 0.000 0.209 316 A C 1.862 179.433 177.584 -0.022 0.000 1.161 316 A CA 0.736 52.757 52.037 -0.026 0.000 0.782 316 A CB -0.523 18.449 19.000 -0.046 0.000 0.816 316 A HN 0.411 nan 8.150 nan 0.000 0.477 317 N N 1.900 120.591 118.700 -0.014 0.000 2.069 317 N HA -0.220 4.519 4.740 -0.001 0.000 0.196 317 N C 1.072 176.575 175.510 -0.012 0.000 1.024 317 N CA 2.164 55.207 53.050 -0.011 0.000 0.869 317 N CB -0.366 38.118 38.487 -0.005 0.000 1.035 317 N HN 0.453 nan 8.380 nan 0.000 0.434 318 N N 0.019 118.713 118.700 -0.011 0.000 2.515 318 N HA -0.015 4.725 4.740 -0.001 0.000 0.185 318 N C 1.188 176.689 175.510 -0.014 0.000 1.109 318 N CA 0.689 53.732 53.050 -0.011 0.000 0.903 318 N CB 0.069 38.551 38.487 -0.008 0.000 0.969 318 N HN 0.704 nan 8.380 nan 0.000 0.450 319 I N -4.219 116.340 120.570 -0.018 0.000 4.154 319 I HA 0.318 4.488 4.170 -0.001 0.000 0.334 319 I C -0.259 175.842 176.117 -0.027 0.000 1.371 319 I CA -0.098 61.188 61.300 -0.023 0.000 1.110 319 I CB 0.289 38.274 38.000 -0.025 0.000 1.085 319 I HN -0.230 nan 8.210 nan 0.000 0.398 320 M N 2.125 121.709 119.600 -0.026 0.000 2.101 320 M HA 0.387 4.866 4.480 -0.001 0.000 0.340 320 M C -0.050 176.236 176.300 -0.022 0.000 1.057 320 M CA -0.056 55.227 55.300 -0.029 0.000 0.984 320 M CB 1.077 33.658 32.600 -0.031 0.000 1.560 320 M HN 0.107 nan 8.290 nan 0.000 0.435 321 N N 1.334 120.020 118.700 -0.025 0.000 2.336 321 N HA 0.017 4.756 4.740 -0.001 0.000 0.177 321 N C 0.268 175.768 175.510 -0.017 0.000 1.018 321 N CA 0.801 53.837 53.050 -0.023 0.000 0.878 321 N CB 0.325 38.794 38.487 -0.031 0.000 0.997 321 N HN 0.439 nan 8.380 nan 0.000 0.433 322 K N 1.368 121.760 120.400 -0.014 0.000 2.138 322 K HA 0.155 4.475 4.320 -0.001 0.000 0.251 322 K C 1.174 177.778 176.600 0.006 0.000 1.015 322 K CA -0.213 56.072 56.287 -0.003 0.000 0.917 322 K CB 0.754 33.261 32.500 0.011 0.000 1.021 322 K HN -0.108 nan 8.250 nan 0.000 0.485 323 K N 1.086 121.493 120.400 0.012 0.000 2.243 323 K HA 0.049 4.369 4.320 -0.001 0.000 0.201 323 K C 0.271 176.888 176.600 0.028 0.000 1.051 323 K CA 0.866 57.163 56.287 0.016 0.000 0.970 323 K CB 0.322 32.830 32.500 0.012 0.000 0.755 323 K HN 0.541 nan 8.250 nan 0.000 0.465 324 E N -0.236 119.993 120.200 0.048 0.000 2.202 324 E HA 0.244 4.594 4.350 -0.001 0.000 0.272 324 E C -1.069 175.566 176.600 0.058 0.000 0.951 324 E CA -0.524 55.916 56.400 0.066 0.000 0.813 324 E CB 2.164 31.931 29.700 0.113 0.000 1.151 324 E HN -0.071 nan 8.360 nan 0.000 0.398 325 C N 3.993 123.306 119.300 0.023 0.000 2.442 325 C HA 0.361 4.821 4.460 -0.001 0.000 0.335 325 C C -1.121 173.833 174.990 -0.060 0.000 1.134 325 C CA -0.683 58.317 59.018 -0.031 0.000 1.344 325 C CB -0.580 27.134 27.740 -0.044 0.000 1.956 325 C HN 0.582 nan 8.230 nan 0.000 0.438 326 L N 5.103 126.240 121.223 -0.143 0.000 2.410 326 L HA 0.330 4.670 4.340 -0.001 0.000 0.273 326 L C -0.062 176.740 176.870 -0.112 0.000 1.152 326 L CA 0.655 55.411 54.840 -0.140 0.000 0.855 326 L CB 0.221 42.117 42.059 -0.272 0.000 1.129 326 L HN 0.671 nan 8.230 nan 0.000 0.463 327 F N 5.049 124.878 119.950 -0.203 0.000 2.308 327 F HA 0.419 4.946 4.527 -0.001 0.000 0.370 327 F C -0.395 175.303 175.800 -0.170 0.000 1.100 327 F CA -0.815 57.045 58.000 -0.233 0.000 1.108 327 F CB 0.421 39.194 39.000 -0.379 0.000 1.293 327 F HN 0.217 nan 8.300 nan 0.000 0.478 328 L N 5.776 127.072 121.223 0.121 0.000 2.268 328 L HA 0.302 4.642 4.340 -0.001 0.000 0.289 328 L C -0.573 176.409 176.870 0.186 0.000 1.064 328 L CA -0.335 54.569 54.840 0.107 0.000 0.824 328 L CB 0.467 42.521 42.059 -0.007 0.000 1.202 328 L HN 0.474 nan 8.230 nan 0.000 0.433 329 D N 1.593 122.117 120.400 0.208 0.000 2.308 329 D HA 0.211 4.851 4.640 -0.001 0.000 0.242 329 D C 0.857 177.220 176.300 0.106 0.000 1.059 329 D CA -0.210 53.905 54.000 0.191 0.000 0.830 329 D CB 2.139 43.012 40.800 0.122 0.000 1.161 329 D HN 0.558 nan 8.370 nan 0.000 0.494 330 T N -0.519 114.096 114.554 0.101 0.000 3.069 330 T HA 0.222 4.572 4.350 -0.001 0.000 0.252 330 T C 0.662 175.397 174.700 0.058 0.000 1.053 330 T CA -0.120 62.024 62.100 0.074 0.000 0.964 330 T CB 0.145 69.061 68.868 0.080 0.000 1.005 330 T HN 0.077 nan 8.240 nan 0.000 0.532 331 V N 2.265 122.217 119.914 0.062 0.000 2.667 331 V HA 0.411 4.530 4.120 -0.001 0.000 0.308 331 V C -0.228 175.880 176.094 0.023 0.000 1.048 331 V CA -1.296 61.028 62.300 0.040 0.000 0.928 331 V CB 1.704 33.558 31.823 0.051 0.000 1.004 331 V HN 0.306 nan 8.190 nan 0.000 0.444 332 D N 2.523 122.927 120.400 0.006 0.000 2.368 332 D HA 0.239 4.879 4.640 -0.001 0.000 0.240 332 D C 1.290 177.580 176.300 -0.016 0.000 1.169 332 D CA 0.478 54.472 54.000 -0.009 0.000 0.906 332 D CB 1.045 41.837 40.800 -0.013 0.000 1.187 332 D HN 0.646 nan 8.370 nan 0.000 0.435 333 K N 1.947 122.326 120.400 -0.034 0.000 2.044 333 K HA -0.233 4.087 4.320 -0.001 0.000 0.210 333 K C 1.662 178.244 176.600 -0.030 0.000 1.049 333 K CA 2.079 58.338 56.287 -0.047 0.000 0.927 333 K CB -1.014 31.444 32.500 -0.070 0.000 0.713 333 K HN 0.594 nan 8.250 nan 0.000 0.443 334 N N -0.557 118.127 118.700 -0.027 0.000 2.388 334 N HA 0.025 4.765 4.740 -0.001 0.000 0.176 334 N C 0.337 175.839 175.510 -0.014 0.000 1.062 334 N CA -0.111 52.926 53.050 -0.020 0.000 0.895 334 N CB 0.399 38.872 38.487 -0.024 0.000 1.018 334 N HN 0.668 nan 8.380 nan 0.000 0.456 335 E N 3.088 123.281 120.200 -0.013 0.000 2.529 335 E HA -0.023 4.327 4.350 -0.001 0.000 0.259 335 E C -2.252 174.345 176.600 -0.005 0.000 0.966 335 E CA -1.448 54.945 56.400 -0.011 0.000 0.937 335 E CB 0.575 30.267 29.700 -0.012 0.000 0.923 335 E HN 0.046 nan 8.360 nan 0.000 0.468 336 P HA -0.004 nan 4.420 nan 0.000 0.271 336 P C -0.403 176.901 177.300 0.007 0.000 1.218 336 P CA 0.245 63.346 63.100 0.002 0.000 0.780 336 P CB 0.834 32.536 31.700 0.004 0.000 0.901 337 E N 1.354 121.562 120.200 0.013 0.000 2.152 337 E HA -0.003 4.346 4.350 -0.001 0.000 0.192 337 E C 0.873 177.478 176.600 0.009 0.000 0.983 337 E CA 0.308 56.715 56.400 0.012 0.000 0.818 337 E CB -0.138 29.564 29.700 0.005 0.000 0.758 337 E HN 0.596 nan 8.360 nan 0.000 0.467 338 A N 1.518 124.350 122.820 0.019 0.000 2.561 338 A HA -0.113 4.207 4.320 -0.001 0.000 0.234 338 A C -0.094 177.520 177.584 0.051 0.000 1.055 338 A CA 0.133 52.190 52.037 0.034 0.000 0.756 338 A CB 0.012 19.054 19.000 0.070 0.000 0.986 338 A HN 0.288 nan 8.150 nan 0.000 0.505 339 H N 2.087 121.147 119.070 -0.016 0.000 2.848 339 H HA 0.025 4.581 4.556 -0.001 0.000 0.317 339 H C 1.324 176.657 175.328 0.008 0.000 1.046 339 H CA 0.498 56.544 56.048 -0.003 0.000 1.470 339 H CB 0.860 30.619 29.762 -0.005 0.000 1.483 339 H HN 0.910 nan 8.280 nan 0.000 0.548 340 E N 5.267 125.301 120.200 -0.277 0.000 2.204 340 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 340 E C 1.681 178.258 176.600 -0.039 0.000 0.990 340 E CA 0.725 57.047 56.400 -0.131 0.000 0.821 340 E CB -0.143 29.463 29.700 -0.156 0.000 0.750 340 E HN 0.586 nan 8.360 nan 0.000 0.477 341 R N 0.617 121.119 120.500 0.002 0.000 2.189 341 R HA 0.126 4.466 4.340 -0.001 0.000 0.218 341 R C 0.804 177.192 176.300 0.147 0.000 1.074 341 R CA 0.057 56.230 56.100 0.123 0.000 0.991 341 R CB -0.096 30.338 30.300 0.223 0.000 0.883 341 R HN 0.144 nan 8.270 nan 0.000 0.457 342 I N 1.989 122.665 120.570 0.176 0.000 2.587 342 I HA -0.084 4.085 4.170 -0.001 0.000 0.284 342 I C -0.144 176.026 176.117 0.089 0.000 1.134 342 I CA 0.164 61.537 61.300 0.121 0.000 1.410 342 I CB 0.634 38.697 38.000 0.105 0.000 1.392 342 I HN 0.026 nan 8.210 nan 0.000 0.545 343 D N 7.203 127.653 120.400 0.083 0.000 2.422 343 D HA 0.117 4.757 4.640 -0.001 0.000 0.227 343 D C -0.374 175.970 176.300 0.073 0.000 1.190 343 D CA -0.206 53.837 54.000 0.072 0.000 0.905 343 D CB 0.479 41.322 40.800 0.071 0.000 1.034 343 D HN 0.410 nan 8.370 nan 0.000 0.507 344 Q N 1.787 121.632 119.800 0.074 0.000 2.259 344 Q HA 0.525 4.865 4.340 -0.001 0.000 0.246 344 Q C -0.545 175.491 176.000 0.060 0.000 0.920 344 Q CA -0.650 55.205 55.803 0.086 0.000 0.895 344 Q CB 1.722 30.539 28.738 0.133 0.000 1.220 344 Q HN 0.563 nan 8.270 nan 0.000 0.439 345 S N -0.098 115.625 115.700 0.038 0.000 2.550 345 S HA 0.654 5.123 4.470 -0.001 0.000 0.270 345 S C -1.507 173.061 174.600 -0.053 0.000 1.145 345 S CA -0.883 57.315 58.200 -0.003 0.000 0.852 345 S CB 1.798 64.989 63.200 -0.015 0.000 1.119 345 S HN 0.432 nan 8.310 nan 0.000 0.465 346 V N 1.723 121.603 119.914 -0.056 0.000 2.656 346 V HA 0.809 4.929 4.120 -0.001 0.000 0.307 346 V C -1.452 174.590 176.094 -0.087 0.000 1.051 346 V CA -0.555 61.693 62.300 -0.088 0.000 0.893 346 V CB 1.800 33.614 31.823 -0.015 0.000 0.999 346 V HN 0.979 nan 8.190 nan 0.000 0.426 347 V N 8.094 127.921 119.914 -0.144 0.000 2.350 347 V HA 0.498 4.617 4.120 -0.001 0.000 0.285 347 V C -0.101 176.044 176.094 0.085 0.000 1.014 347 V CA -0.327 61.960 62.300 -0.021 0.000 0.831 347 V CB 1.391 33.191 31.823 -0.040 0.000 1.000 347 V HN 0.744 nan 8.190 nan 0.000 0.433 348 I N 4.140 124.779 120.570 0.116 0.000 2.291 348 I HA 0.323 4.493 4.170 -0.001 0.000 0.290 348 I C 0.734 176.954 176.117 0.170 0.000 1.050 348 I CA 0.466 61.841 61.300 0.125 0.000 1.245 348 I CB 1.139 39.195 38.000 0.093 0.000 1.405 348 I HN 0.510 nan 8.210 nan 0.000 0.478 349 S N 3.686 119.497 115.700 0.186 0.000 2.681 349 S HA 0.173 4.643 4.470 -0.001 0.000 0.270 349 S C 1.033 175.714 174.600 0.135 0.000 1.209 349 S CA -0.495 57.835 58.200 0.215 0.000 0.988 349 S CB 1.681 65.029 63.200 0.247 0.000 1.006 349 S HN 0.639 nan 8.310 nan 0.000 0.558 350 E N 0.328 120.599 120.200 0.118 0.000 2.250 350 E HA 0.125 4.475 4.350 -0.001 0.000 0.192 350 E C -0.186 176.457 176.600 0.071 0.000 0.986 350 E CA 0.933 57.379 56.400 0.076 0.000 0.849 350 E CB 0.314 30.047 29.700 0.055 0.000 0.797 350 E HN 0.349 nan 8.360 nan 0.000 0.482 351 K N -1.129 119.327 120.400 0.094 0.000 2.350 351 K HA 0.195 4.514 4.320 -0.001 0.000 0.241 351 K C 0.093 176.754 176.600 0.101 0.000 0.994 351 K CA -0.660 55.684 56.287 0.094 0.000 0.839 351 K CB 1.054 33.617 32.500 0.105 0.000 1.244 351 K HN -0.099 nan 8.250 nan 0.000 0.443 352 F N 1.871 121.796 119.950 -0.042 0.000 2.075 352 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 352 F C 1.969 177.750 175.800 -0.031 0.000 1.113 352 F CA 2.194 60.147 58.000 -0.078 0.000 1.218 352 F CB -0.249 38.627 39.000 -0.207 0.000 0.984 352 F HN 0.698 nan 8.300 nan 0.000 0.472 353 A N 0.630 123.451 122.820 0.001 0.000 1.986 353 A HA -0.277 4.043 4.320 -0.001 0.000 0.220 353 A C 1.937 179.398 177.584 -0.204 0.000 1.171 353 A CA 2.047 54.030 52.037 -0.091 0.000 0.640 353 A CB -1.098 17.966 19.000 0.107 0.000 0.811 353 A HN 0.560 nan 8.150 nan 0.000 0.451 354 N N 0.477 119.200 118.700 0.039 0.000 2.272 354 N HA -0.104 4.636 4.740 -0.001 0.000 0.185 354 N C 1.742 177.290 175.510 0.065 0.000 1.014 354 N CA 1.483 54.688 53.050 0.258 0.000 0.870 354 N CB -0.483 38.205 38.487 0.334 0.000 0.975 354 N HN 0.473 nan 8.380 nan 0.000 0.433 355 S N 0.550 116.149 115.700 -0.169 0.000 2.419 355 S HA 0.028 4.498 4.470 -0.001 0.000 0.233 355 S C 1.938 176.288 174.600 -0.417 0.000 1.016 355 S CA 0.422 58.464 58.200 -0.263 0.000 0.974 355 S CB -0.109 62.925 63.200 -0.277 0.000 0.786 355 S HN 0.332 nan 8.310 nan 0.000 0.492 356 I N 0.451 120.744 120.570 -0.462 0.000 2.226 356 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 356 I C 1.730 177.574 176.117 -0.454 0.000 1.100 356 I CA 1.338 62.349 61.300 -0.481 0.000 1.374 356 I CB -0.350 37.302 38.000 -0.581 0.000 1.057 356 I HN 0.241 nan 8.210 nan 0.000 0.413 357 F N 0.787 120.679 119.950 -0.096 0.000 2.187 357 F HA 0.006 4.533 4.527 -0.001 0.000 0.295 357 F C 2.639 178.326 175.800 -0.189 0.000 1.091 357 F CA 0.803 58.784 58.000 -0.032 0.000 1.308 357 F CB -1.330 37.758 39.000 0.146 0.000 1.030 357 F HN -0.052 nan 8.300 nan 0.000 0.487 358 A N 0.554 123.132 122.820 -0.403 0.000 1.892 358 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 358 A C 2.471 179.628 177.584 -0.711 0.000 1.188 358 A CA 2.348 53.788 52.037 -0.995 0.000 0.631 358 A CB -1.382 16.959 19.000 -1.099 0.000 0.822 358 A HN 0.320 nan 8.150 nan 0.000 0.447 359 A N -0.843 121.406 122.820 -0.952 0.000 1.902 359 A HA 0.030 4.349 4.320 -0.001 0.000 0.217 359 A C 2.247 179.688 177.584 -0.238 0.000 1.181 359 A CA 1.754 53.244 52.037 -0.910 0.000 0.623 359 A CB -0.930 17.587 19.000 -0.804 0.000 0.818 359 A HN 0.416 nan 8.150 nan 0.000 0.443 360 V N 0.238 120.097 119.914 -0.093 0.000 2.295 360 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 360 V C 2.424 178.657 176.094 0.232 0.000 1.049 360 V CA 2.279 64.682 62.300 0.173 0.000 1.024 360 V CB -0.817 31.084 31.823 0.130 0.000 0.648 360 V HN 0.618 nan 8.190 nan 0.000 0.447 361 E N -0.817 119.458 120.200 0.125 0.000 2.150 361 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 361 E C 2.108 178.781 176.600 0.122 0.000 0.985 361 E CA 1.472 57.959 56.400 0.145 0.000 0.814 361 E CB -0.184 29.616 29.700 0.165 0.000 0.752 361 E HN 0.767 nan 8.360 nan 0.000 0.466 362 H N 0.813 119.888 119.070 0.009 0.000 2.299 362 H HA -0.057 4.499 4.556 -0.000 0.000 0.302 362 H C 2.049 177.347 175.328 -0.050 0.000 1.078 362 H CA 1.752 57.819 56.048 0.032 0.000 1.323 362 H CB -0.075 29.778 29.762 0.152 0.000 1.381 362 H HN 0.023 nan 8.280 nan 0.000 0.498 363 I N 0.439 121.028 120.570 0.032 0.000 2.208 363 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 363 I C 2.602 178.475 176.117 -0.407 0.000 1.097 363 I CA 1.618 62.766 61.300 -0.253 0.000 1.363 363 I CB -0.322 37.405 38.000 -0.455 0.000 1.051 363 I HN 0.313 nan 8.210 nan 0.000 0.413 364 K N 1.436 121.798 120.400 -0.063 0.000 2.063 364 K HA -0.274 4.046 4.320 -0.001 0.000 0.208 364 K C 2.233 178.802 176.600 -0.051 0.000 1.048 364 K CA 1.780 58.153 56.287 0.142 0.000 0.928 364 K CB -0.083 32.596 32.500 0.298 0.000 0.713 364 K HN 0.133 nan 8.250 nan 0.000 0.442 365 K N -0.164 120.163 120.400 -0.123 0.000 2.155 365 K HA -0.125 4.195 4.320 -0.001 0.000 0.203 365 K C 2.110 178.535 176.600 -0.292 0.000 1.052 365 K CA 1.067 57.250 56.287 -0.173 0.000 0.948 365 K CB 0.191 32.588 32.500 -0.172 0.000 0.728 365 K HN 0.167 nan 8.250 nan 0.000 0.448 366 Q N 0.486 119.999 119.800 -0.478 0.000 2.083 366 Q HA -0.074 4.266 4.340 -0.001 0.000 0.198 366 Q C 2.169 177.846 176.000 -0.538 0.000 0.969 366 Q CA 1.078 56.478 55.803 -0.673 0.000 0.838 366 Q CB -0.089 27.856 28.738 -1.322 0.000 0.900 366 Q HN 0.400 nan 8.270 nan 0.000 0.436 367 I N 0.594 120.905 120.570 -0.432 0.000 2.208 367 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 367 I C 2.665 178.707 176.117 -0.124 0.000 1.097 367 I CA 1.433 62.606 61.300 -0.212 0.000 1.363 367 I CB -0.260 37.666 38.000 -0.122 0.000 1.051 367 I HN 0.068 nan 8.210 nan 0.000 0.413 368 K N 0.646 120.979 120.400 -0.112 0.000 2.025 368 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 368 K C 1.880 178.428 176.600 -0.086 0.000 1.049 368 K CA 1.752 57.997 56.287 -0.071 0.000 0.933 368 K CB -0.375 32.093 32.500 -0.053 0.000 0.714 368 K HN 0.487 nan 8.250 nan 0.000 0.438 369 E N -0.454 119.670 120.200 -0.126 0.000 2.107 369 E HA -0.032 4.318 4.350 -0.001 0.000 0.191 369 E C 2.110 178.645 176.600 -0.108 0.000 0.982 369 E CA 1.032 57.364 56.400 -0.114 0.000 0.809 369 E CB 0.015 29.633 29.700 -0.136 0.000 0.756 369 E HN 0.348 nan 8.360 nan 0.000 0.459 370 R N 0.846 121.264 120.500 -0.137 0.000 2.359 370 R HA 0.020 4.359 4.340 -0.001 0.000 0.231 370 R C -0.206 176.058 176.300 -0.061 0.000 0.913 370 R CA 0.081 56.117 56.100 -0.108 0.000 1.075 370 R CB 0.160 30.378 30.300 -0.136 0.000 1.087 370 R HN -0.010 nan 8.270 nan 0.000 0.515 371 D N 1.036 121.404 120.400 -0.053 0.000 2.697 371 D HA -0.208 4.431 4.640 -0.001 0.000 0.235 371 D C -0.486 175.810 176.300 -0.006 0.000 1.167 371 D CA 1.178 55.163 54.000 -0.025 0.000 0.656 371 D CB -1.155 39.635 40.800 -0.017 0.000 1.025 371 D HN 0.280 nan 8.370 nan 0.000 0.419 372 S N -1.754 113.944 115.700 -0.004 0.000 3.127 372 S HA -0.287 4.182 4.470 -0.001 0.000 0.281 372 S C 0.262 174.907 174.600 0.074 0.000 1.293 372 S CA 0.804 59.026 58.200 0.036 0.000 1.156 372 S CB -1.151 62.071 63.200 0.038 0.000 1.389 372 S HN 0.647 nan 8.310 nan 0.000 0.672 373 N N 1.336 120.072 118.700 0.059 0.000 3.124 373 N HA 0.351 5.091 4.740 -0.001 0.000 0.284 373 N C -0.835 174.779 175.510 0.173 0.000 1.209 373 N CA 0.228 53.332 53.050 0.090 0.000 1.149 373 N CB -0.010 38.500 38.487 0.038 0.000 1.434 373 N HN 0.546 nan 8.380 nan 0.000 0.529 374 Y N 0.467 120.809 120.300 0.071 0.000 2.361 374 Y HA 0.320 4.870 4.550 -0.000 0.000 0.328 374 Y C -0.963 175.054 175.900 0.194 0.000 1.044 374 Y CA -1.123 57.060 58.100 0.139 0.000 1.085 374 Y CB 1.257 39.719 38.460 0.004 0.000 1.194 374 Y HN -0.010 nan 8.280 nan 0.000 0.438 375 K N 4.853 125.260 120.400 0.012 0.000 2.413 375 K HA 0.902 5.222 4.320 -0.001 0.000 0.257 375 K C -1.687 174.670 176.600 -0.404 0.000 0.946 375 K CA -0.585 55.544 56.287 -0.263 0.000 0.823 375 K CB 1.007 33.269 32.500 -0.397 0.000 1.109 375 K HN 0.757 nan 8.250 nan 0.000 0.427 376 A N 4.738 127.362 122.820 -0.327 0.000 2.515 376 A HA 0.643 4.963 4.320 -0.001 0.000 0.298 376 A C -1.241 176.266 177.584 -0.128 0.000 1.059 376 A CA -0.821 51.035 52.037 -0.301 0.000 0.698 376 A CB 0.971 19.632 19.000 -0.564 0.000 1.289 376 A HN 0.696 nan 8.150 nan 0.000 0.404 377 I N 2.126 122.619 120.570 -0.127 0.000 2.378 377 I HA 0.446 4.615 4.170 -0.001 0.000 0.291 377 I C -0.658 175.299 176.117 -0.268 0.000 0.992 377 I CA -0.379 60.749 61.300 -0.287 0.000 1.154 377 I CB 1.684 39.504 38.000 -0.301 0.000 1.315 377 I HN 0.642 nan 8.210 nan 0.000 0.448 378 I N 6.328 126.717 120.570 -0.302 0.000 2.389 378 I HA 0.434 4.604 4.170 -0.001 0.000 0.288 378 I C -1.134 174.869 176.117 -0.189 0.000 0.999 378 I CA -0.365 60.854 61.300 -0.135 0.000 1.129 378 I CB 0.835 38.815 38.000 -0.033 0.000 1.288 378 I HN 0.308 nan 8.210 nan 0.000 0.444 379 F N 6.436 126.454 119.950 0.113 0.000 2.379 379 F HA 0.740 5.267 4.527 -0.000 0.000 0.332 379 F C 0.598 176.504 175.800 0.177 0.000 1.096 379 F CA -0.223 57.855 58.000 0.130 0.000 1.105 379 F CB 1.647 40.724 39.000 0.128 0.000 1.189 379 F HN 0.472 nan 8.300 nan 0.000 0.515 380 A N 3.102 126.163 122.820 0.402 0.000 2.515 380 A HA 0.692 5.012 4.320 -0.001 0.000 0.296 380 A C -2.336 175.456 177.584 0.347 0.000 1.094 380 A CA -1.524 50.772 52.037 0.432 0.000 0.718 380 A CB 1.447 20.756 19.000 0.515 0.000 1.307 380 A HN 0.471 nan 8.150 nan 0.000 0.408 381 P HA 0.029 nan 4.420 nan 0.000 0.221 381 P C 0.564 177.943 177.300 0.131 0.000 1.150 381 P CA 1.841 65.031 63.100 0.150 0.000 0.800 381 P CB 0.116 31.858 31.700 0.070 0.000 0.787 382 T N -5.804 108.869 114.554 0.198 0.000 2.896 382 T HA 0.348 4.697 4.350 -0.001 0.000 0.297 382 T C 0.889 175.650 174.700 0.102 0.000 1.108 382 T CA -0.759 61.419 62.100 0.130 0.000 1.004 382 T CB 1.282 70.224 68.868 0.123 0.000 1.159 382 T HN -0.310 nan 8.240 nan 0.000 0.499 383 V N 1.743 121.644 119.914 -0.022 0.000 2.287 383 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 383 V C 2.782 178.768 176.094 -0.180 0.000 1.053 383 V CA 1.972 64.129 62.300 -0.239 0.000 1.027 383 V CB -0.788 30.853 31.823 -0.304 0.000 0.646 383 V HN 0.925 nan 8.190 nan 0.000 0.447 384 K N -1.115 119.269 120.400 -0.026 0.000 2.097 384 K HA -0.155 4.165 4.320 -0.001 0.000 0.205 384 K C 2.077 178.774 176.600 0.163 0.000 1.050 384 K CA 1.662 57.977 56.287 0.047 0.000 0.938 384 K CB -0.270 32.267 32.500 0.063 0.000 0.718 384 K HN 0.448 nan 8.250 nan 0.000 0.442 385 F N 1.839 121.839 119.950 0.084 0.000 2.206 385 F HA -0.135 4.391 4.527 -0.000 0.000 0.298 385 F C 2.121 178.044 175.800 0.204 0.000 1.090 385 F CA 1.242 59.354 58.000 0.188 0.000 1.323 385 F CB -0.346 38.776 39.000 0.203 0.000 1.028 385 F HN -0.104 nan 8.300 nan 0.000 0.492 386 T N -0.898 113.740 114.554 0.140 0.000 2.684 386 T HA -0.229 4.121 4.350 -0.001 0.000 0.267 386 T C 2.289 176.996 174.700 0.011 0.000 1.036 386 T CA 1.787 63.919 62.100 0.054 0.000 1.148 386 T CB -0.640 68.307 68.868 0.132 0.000 0.863 386 T HN 0.265 nan 8.240 nan 0.000 0.436 387 S N 0.245 115.975 115.700 0.049 0.000 2.356 387 S HA -0.092 4.378 4.470 -0.001 0.000 0.223 387 S C 1.695 176.329 174.600 0.056 0.000 1.032 387 S CA 1.055 59.307 58.200 0.086 0.000 1.005 387 S CB -0.524 62.732 63.200 0.093 0.000 0.867 387 S HN 0.477 nan 8.310 nan 0.000 0.449 388 F N 1.853 121.732 119.950 -0.119 0.000 2.126 388 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 388 F C 1.824 177.473 175.800 -0.253 0.000 1.096 388 F CA 1.207 59.108 58.000 -0.165 0.000 1.255 388 F CB -0.669 38.229 39.000 -0.170 0.000 0.997 388 F HN 0.237 nan 8.300 nan 0.000 0.479 389 L N -0.146 120.801 121.223 -0.460 0.000 2.083 389 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 389 L C 2.466 179.144 176.870 -0.320 0.000 1.083 389 L CA 1.640 56.161 54.840 -0.533 0.000 0.752 389 L CB -1.233 40.542 42.059 -0.473 0.000 0.899 389 L HN 0.326 nan 8.230 nan 0.000 0.433 390 C N -1.620 117.565 119.300 -0.191 0.000 2.432 390 C HA -0.145 4.315 4.460 -0.001 0.000 0.277 390 C C 2.974 177.888 174.990 -0.127 0.000 1.249 390 C CA 1.145 60.095 59.018 -0.113 0.000 1.725 390 C CB -0.961 26.752 27.740 -0.045 0.000 2.028 390 C HN 0.614 nan 8.230 nan 0.000 0.477 391 S N 0.746 116.353 115.700 -0.155 0.000 2.359 391 S HA -0.185 4.285 4.470 -0.001 0.000 0.223 391 S C 1.599 176.072 174.600 -0.211 0.000 1.039 391 S CA 1.755 59.863 58.200 -0.154 0.000 1.042 391 S CB -0.404 62.717 63.200 -0.132 0.000 0.915 391 S HN 0.552 nan 8.310 nan 0.000 0.439 392 I N 1.131 121.492 120.570 -0.349 0.000 2.099 392 I HA -0.226 3.943 4.170 -0.001 0.000 0.239 392 I C 2.114 178.108 176.117 -0.205 0.000 1.066 392 I CA 1.307 62.414 61.300 -0.321 0.000 1.324 392 I CB -0.414 37.327 38.000 -0.432 0.000 1.037 392 I HN 0.251 nan 8.210 nan 0.000 0.401 393 L N 0.192 121.338 121.223 -0.129 0.000 2.093 393 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 393 L C 2.545 179.440 176.870 0.042 0.000 1.085 393 L CA 1.323 56.195 54.840 0.052 0.000 0.755 393 L CB -0.561 41.565 42.059 0.112 0.000 0.904 393 L HN 0.189 nan 8.230 nan 0.000 0.435 394 K N 0.093 120.478 120.400 -0.025 0.000 1.991 394 K HA -0.172 4.148 4.320 -0.001 0.000 0.212 394 K C 1.982 178.547 176.600 -0.059 0.000 1.049 394 K CA 1.691 57.966 56.287 -0.020 0.000 0.932 394 K CB -0.203 32.277 32.500 -0.033 0.000 0.717 394 K HN 0.247 nan 8.250 nan 0.000 0.441 395 N N 0.896 119.533 118.700 -0.106 0.000 2.094 395 N HA -0.181 4.559 4.740 -0.001 0.000 0.191 395 N C 1.622 177.012 175.510 -0.199 0.000 1.023 395 N CA 1.247 54.220 53.050 -0.128 0.000 0.857 395 N CB -0.154 38.255 38.487 -0.130 0.000 1.013 395 N HN 0.255 nan 8.380 nan 0.000 0.426 396 E N -0.672 119.319 120.200 -0.348 0.000 2.076 396 E HA -0.006 4.344 4.350 -0.001 0.000 0.190 396 E C 0.806 177.025 176.600 -0.635 0.000 0.979 396 E CA 0.835 56.825 56.400 -0.684 0.000 0.807 396 E CB -0.028 28.901 29.700 -1.286 0.000 0.761 396 E HN 0.379 nan 8.360 nan 0.000 0.454 397 F N -0.154 119.783 119.950 -0.022 0.000 2.798 397 F HA 0.257 4.784 4.527 -0.001 0.000 0.328 397 F C 1.859 177.657 175.800 -0.003 0.000 1.098 397 F CA -0.528 57.468 58.000 -0.006 0.000 1.172 397 F CB 0.160 39.163 39.000 0.005 0.000 1.072 397 F HN -0.168 nan 8.300 nan 0.000 0.555 398 K N 2.003 122.476 120.400 0.121 0.000 2.103 398 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 398 K C 2.040 178.680 176.600 0.067 0.000 1.048 398 K CA 1.874 58.206 56.287 0.075 0.000 0.930 398 K CB 0.013 32.531 32.500 0.029 0.000 0.716 398 K HN 0.379 nan 8.250 nan 0.000 0.444 399 K N -0.378 120.058 120.400 0.059 0.000 2.211 399 K HA -0.124 4.196 4.320 -0.001 0.000 0.203 399 K C 0.946 177.585 176.600 0.066 0.000 1.050 399 K CA 1.724 58.040 56.287 0.048 0.000 0.945 399 K CB 0.122 32.640 32.500 0.030 0.000 0.732 399 K HN 0.135 nan 8.250 nan 0.000 0.451 400 D N 0.294 120.758 120.400 0.107 0.000 2.301 400 D HA 0.186 4.826 4.640 -0.001 0.000 0.206 400 D C 0.566 176.919 176.300 0.088 0.000 0.979 400 D CA 0.542 54.604 54.000 0.104 0.000 0.874 400 D CB 0.593 41.481 40.800 0.148 0.000 0.968 400 D HN 0.150 nan 8.370 nan 0.000 0.510 401 L N 0.349 121.629 121.223 0.095 0.000 2.653 401 L HA 0.266 4.605 4.340 -0.001 0.000 0.257 401 L C -2.697 174.212 176.870 0.064 0.000 0.969 401 L CA -1.813 53.073 54.840 0.076 0.000 0.869 401 L CB 3.151 45.258 42.059 0.080 0.000 1.439 401 L HN -0.289 nan 8.230 nan 0.000 0.414 402 P HA 0.260 nan 4.420 nan 0.000 0.275 402 P C -1.255 176.052 177.300 0.013 0.000 1.227 402 P CA -0.192 62.925 63.100 0.029 0.000 0.781 402 P CB 0.875 32.590 31.700 0.026 0.000 0.906 403 I N 4.170 124.738 120.570 -0.005 0.000 2.382 403 I HA 0.342 4.511 4.170 -0.001 0.000 0.286 403 I C 0.238 176.311 176.117 -0.073 0.000 1.002 403 I CA -0.697 60.581 61.300 -0.036 0.000 1.135 403 I CB 0.940 38.938 38.000 -0.003 0.000 1.288 403 I HN 0.210 nan 8.210 nan 0.000 0.448 404 L N 5.412 126.548 121.223 -0.145 0.000 2.307 404 L HA 0.474 4.813 4.340 -0.001 0.000 0.284 404 L C 0.430 177.217 176.870 -0.140 0.000 1.023 404 L CA -0.512 54.231 54.840 -0.161 0.000 0.810 404 L CB 1.870 43.773 42.059 -0.261 0.000 1.231 404 L HN 0.557 nan 8.230 nan 0.000 0.423 405 E N 3.153 123.307 120.200 -0.077 0.000 2.109 405 E HA 0.268 4.617 4.350 -0.001 0.000 0.278 405 E C -1.730 174.855 176.600 -0.025 0.000 0.954 405 E CA -0.570 55.810 56.400 -0.034 0.000 0.779 405 E CB 1.017 30.710 29.700 -0.012 0.000 1.093 405 E HN 0.355 nan 8.360 nan 0.000 0.401 406 F N 6.482 126.321 119.950 -0.186 0.000 2.500 406 F HA 0.363 4.889 4.527 -0.001 0.000 0.349 406 F C -1.262 174.498 175.800 -0.066 0.000 1.127 406 F CA -0.481 57.413 58.000 -0.178 0.000 0.998 406 F CB 0.453 39.368 39.000 -0.141 0.000 1.237 406 F HN 0.615 nan 8.300 nan 0.000 0.439 407 H N 1.154 120.139 119.070 -0.141 0.000 2.932 407 H HA 0.499 5.054 4.556 -0.001 0.000 0.307 407 H C 0.553 175.801 175.328 -0.132 0.000 1.391 407 H CA -0.785 55.125 56.048 -0.229 0.000 1.130 407 H CB 0.666 30.382 29.762 -0.077 0.000 1.836 407 H HN 0.372 nan 8.280 nan 0.000 0.522 408 G N -0.287 108.591 108.800 0.130 0.000 2.559 408 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.216 408 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.216 408 G C 0.637 175.637 174.900 0.166 0.000 1.126 408 G CA 0.194 45.353 45.100 0.098 0.000 0.778 408 G HN 0.403 nan 8.290 nan 0.000 0.543 409 K N 0.047 120.665 120.400 0.363 0.000 2.374 409 K HA 0.209 4.529 4.320 -0.001 0.000 0.196 409 K C 0.452 177.171 176.600 0.199 0.000 1.023 409 K CA -0.327 56.120 56.287 0.268 0.000 1.103 409 K CB 0.555 33.195 32.500 0.233 0.000 0.848 409 K HN 0.194 nan 8.250 nan 0.000 0.528 410 I N 3.360 123.954 120.570 0.040 0.000 2.556 410 I HA -0.045 4.125 4.170 -0.001 0.000 0.284 410 I C 1.231 177.366 176.117 0.031 0.000 1.114 410 I CA 0.035 61.304 61.300 -0.052 0.000 1.418 410 I CB 0.283 38.178 38.000 -0.175 0.000 1.394 410 I HN 0.101 nan 8.210 nan 0.000 0.552 411 T N 3.044 117.622 114.554 0.040 0.000 2.906 411 T HA -0.064 4.286 4.350 -0.001 0.000 0.320 411 T C 0.962 175.695 174.700 0.056 0.000 1.088 411 T CA -0.196 61.934 62.100 0.050 0.000 1.120 411 T CB 0.925 69.819 68.868 0.043 0.000 1.000 411 T HN 0.556 nan 8.240 nan 0.000 0.550 412 Q N 1.451 121.288 119.800 0.061 0.000 2.124 412 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 412 Q C 2.030 178.065 176.000 0.060 0.000 0.977 412 Q CA 1.762 57.607 55.803 0.069 0.000 0.850 412 Q CB -0.550 28.228 28.738 0.066 0.000 0.901 412 Q HN 0.758 nan 8.270 nan 0.000 0.429 413 N N 0.109 118.837 118.700 0.046 0.000 2.069 413 N HA -0.149 4.590 4.740 -0.001 0.000 0.191 413 N C 1.345 176.875 175.510 0.033 0.000 1.031 413 N CA 1.480 54.551 53.050 0.036 0.000 0.852 413 N CB -0.093 38.412 38.487 0.030 0.000 1.018 413 N HN 0.341 nan 8.380 nan 0.000 0.423 414 K N 0.681 121.100 120.400 0.033 0.000 2.116 414 K HA 0.056 4.376 4.320 -0.001 0.000 0.203 414 K C 2.100 178.718 176.600 0.029 0.000 1.052 414 K CA 0.442 56.742 56.287 0.022 0.000 0.952 414 K CB -0.040 32.468 32.500 0.014 0.000 0.729 414 K HN 0.166 nan 8.250 nan 0.000 0.446 415 R N 0.551 121.094 120.500 0.072 0.000 2.096 415 R HA -0.122 4.218 4.340 -0.001 0.000 0.240 415 R C 2.376 178.710 176.300 0.057 0.000 1.139 415 R CA 2.003 58.184 56.100 0.135 0.000 0.952 415 R CB -0.551 29.887 30.300 0.231 0.000 0.854 415 R HN 0.184 nan 8.270 nan 0.000 0.436 416 T N 0.388 114.974 114.554 0.053 0.000 2.737 416 T HA -0.141 4.209 4.350 -0.001 0.000 0.265 416 T C 2.070 176.776 174.700 0.010 0.000 1.038 416 T CA 1.703 63.822 62.100 0.032 0.000 1.144 416 T CB -0.228 68.661 68.868 0.035 0.000 0.866 416 T HN 0.432 nan 8.240 nan 0.000 0.434 417 S N 2.844 118.548 115.700 0.007 0.000 2.383 417 S HA -0.085 4.384 4.470 -0.001 0.000 0.227 417 S C 2.173 176.765 174.600 -0.012 0.000 1.026 417 S CA 1.281 59.481 58.200 0.001 0.000 0.981 417 S CB -0.800 62.402 63.200 0.003 0.000 0.818 417 S HN 0.547 nan 8.310 nan 0.000 0.472 418 L N 0.435 121.634 121.223 -0.040 0.000 2.217 418 L HA 0.259 4.599 4.340 -0.001 0.000 0.211 418 L C 2.194 179.006 176.870 -0.097 0.000 1.107 418 L CA 0.854 55.646 54.840 -0.080 0.000 0.783 418 L CB -0.985 41.001 42.059 -0.122 0.000 0.919 418 L HN 0.122 nan 8.230 nan 0.000 0.442 419 V N 0.304 120.160 119.914 -0.097 0.000 2.427 419 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 419 V C 2.869 179.045 176.094 0.135 0.000 1.051 419 V CA 2.089 64.414 62.300 0.042 0.000 1.048 419 V CB -0.693 31.128 31.823 -0.004 0.000 0.666 419 V HN 0.585 nan 8.190 nan 0.000 0.456 420 K N 0.242 120.675 120.400 0.054 0.000 2.057 420 K HA -0.228 4.092 4.320 -0.001 0.000 0.207 420 K C 2.385 179.014 176.600 0.049 0.000 1.049 420 K CA 1.764 58.078 56.287 0.046 0.000 0.931 420 K CB -0.102 32.411 32.500 0.021 0.000 0.714 420 K HN 0.368 nan 8.250 nan 0.000 0.440 421 R N -0.509 120.015 120.500 0.040 0.000 2.062 421 R HA -0.122 4.217 4.340 -0.001 0.000 0.229 421 R C 2.103 178.433 176.300 0.050 0.000 1.128 421 R CA 1.396 57.516 56.100 0.032 0.000 0.960 421 R CB -0.373 29.939 30.300 0.020 0.000 0.855 421 R HN 0.185 nan 8.270 nan 0.000 0.432 422 F N 1.573 121.453 119.950 -0.115 0.000 2.407 422 F HA 0.074 4.601 4.527 -0.001 0.000 0.299 422 F C 1.687 177.455 175.800 -0.053 0.000 1.097 422 F CA 1.087 58.959 58.000 -0.213 0.000 1.422 422 F CB 0.155 38.835 39.000 -0.533 0.000 1.067 422 F HN -0.052 nan 8.300 nan 0.000 0.539 423 K N 0.111 120.618 120.400 0.178 0.000 2.057 423 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 423 K C 2.076 178.652 176.600 -0.040 0.000 1.049 423 K CA 1.535 57.904 56.287 0.136 0.000 0.931 423 K CB -0.058 32.519 32.500 0.128 0.000 0.714 423 K HN 0.222 nan 8.250 nan 0.000 0.440 424 K N 0.613 120.986 120.400 -0.044 0.000 2.044 424 K HA -0.030 4.290 4.320 -0.001 0.000 0.204 424 K C 0.195 176.730 176.600 -0.109 0.000 1.049 424 K CA 0.531 56.782 56.287 -0.061 0.000 0.945 424 K CB -0.062 32.419 32.500 -0.030 0.000 0.724 424 K HN 0.106 nan 8.250 nan 0.000 0.440 425 D N 1.692 122.007 120.400 -0.142 0.000 2.472 425 D HA -0.083 4.557 4.640 -0.001 0.000 0.237 425 D C 1.305 177.479 176.300 -0.211 0.000 1.141 425 D CA 0.334 54.244 54.000 -0.150 0.000 0.875 425 D CB 0.748 41.474 40.800 -0.123 0.000 1.192 425 D HN 0.232 nan 8.370 nan 0.000 0.450 426 E N 0.252 120.374 120.200 -0.130 0.000 2.285 426 E HA -0.083 4.266 4.350 -0.001 0.000 0.194 426 E C -0.014 176.521 176.600 -0.108 0.000 0.997 426 E CA 0.236 56.570 56.400 -0.110 0.000 0.845 426 E CB 0.055 29.730 29.700 -0.041 0.000 0.782 426 E HN 0.277 nan 8.360 nan 0.000 0.491 427 S N -1.423 114.217 115.700 -0.100 0.000 2.596 427 S HA 0.734 5.204 4.470 -0.001 0.000 0.270 427 S C -0.103 174.486 174.600 -0.018 0.000 1.155 427 S CA -0.332 57.845 58.200 -0.038 0.000 0.827 427 S CB 2.103 65.327 63.200 0.039 0.000 1.130 427 S HN 0.625 nan 8.310 nan 0.000 0.467 428 G N 0.042 108.864 108.800 0.038 0.000 2.339 428 G HA2 0.336 4.296 3.960 -0.001 0.000 0.381 428 G HA3 0.336 4.296 3.960 -0.001 0.000 0.381 428 G C -1.909 173.066 174.900 0.125 0.000 1.400 428 G CA -0.822 44.346 45.100 0.114 0.000 1.002 428 G HN 1.009 nan 8.290 nan 0.000 0.633 429 I N 0.604 121.175 120.570 0.002 0.000 2.382 429 I HA 0.431 4.601 4.170 -0.001 0.000 0.286 429 I C -0.333 175.572 176.117 -0.354 0.000 1.002 429 I CA -0.814 60.400 61.300 -0.144 0.000 1.135 429 I CB 1.701 39.638 38.000 -0.106 0.000 1.288 429 I HN 0.455 nan 8.210 nan 0.000 0.448 430 L N 8.678 129.485 121.223 -0.695 0.000 2.264 430 L HA 0.485 4.825 4.340 -0.001 0.000 0.289 430 L C -0.597 175.991 176.870 -0.470 0.000 1.044 430 L CA -0.177 54.153 54.840 -0.851 0.000 0.807 430 L CB 1.332 42.414 42.059 -1.628 0.000 1.192 430 L HN 0.309 nan 8.230 nan 0.000 0.425 431 V N 5.387 125.132 119.914 -0.281 0.000 2.347 431 V HA 0.561 4.681 4.120 -0.001 0.000 0.280 431 V C -0.015 176.046 176.094 -0.056 0.000 1.021 431 V CA -0.379 61.827 62.300 -0.156 0.000 0.847 431 V CB 0.752 32.519 31.823 -0.092 0.000 0.990 431 V HN 1.038 nan 8.190 nan 0.000 0.444 432 C N 1.986 121.254 119.300 -0.054 0.000 3.291 432 C HA 0.908 5.368 4.460 -0.001 0.000 0.316 432 C C 0.574 175.665 174.990 0.169 0.000 1.391 432 C CA -0.227 58.825 59.018 0.057 0.000 1.394 432 C CB 1.322 29.120 27.740 0.096 0.000 1.744 432 C HN 0.845 nan 8.230 nan 0.000 0.461 433 T N -1.743 112.907 114.554 0.160 0.000 2.833 433 T HA 0.338 4.687 4.350 -0.001 0.000 0.292 433 T C 0.356 175.229 174.700 0.288 0.000 1.031 433 T CA 0.124 62.353 62.100 0.215 0.000 0.937 433 T CB 0.156 69.090 68.868 0.110 0.000 1.256 433 T HN 0.688 nan 8.240 nan 0.000 0.551 434 D N -0.190 120.321 120.400 0.186 0.000 2.392 434 D HA -0.011 4.629 4.640 -0.001 0.000 0.228 434 D C 1.837 178.193 176.300 0.093 0.000 1.003 434 D CA 0.070 54.140 54.000 0.116 0.000 0.917 434 D CB -0.523 40.296 40.800 0.031 0.000 0.890 434 D HN 0.358 nan 8.370 nan 0.000 0.532 435 V N 0.189 120.121 119.914 0.031 0.000 2.469 435 V HA -0.146 3.974 4.120 -0.001 0.000 0.251 435 V C 1.760 177.883 176.094 0.048 0.000 1.064 435 V CA 2.128 64.399 62.300 -0.049 0.000 1.066 435 V CB -0.181 31.477 31.823 -0.274 0.000 0.667 435 V HN 0.317 nan 8.190 nan 0.000 0.461 436 G N -2.180 106.735 108.800 0.192 0.000 3.523 436 G HA2 0.398 4.357 3.960 -0.001 0.000 0.270 436 G HA3 0.398 4.357 3.960 -0.001 0.000 0.270 436 G C 1.219 176.463 174.900 0.574 0.000 1.134 436 G CA 0.565 45.980 45.100 0.524 0.000 0.825 436 G HN 0.644 nan 8.290 nan 0.000 0.534 437 A N 0.553 123.585 122.820 0.354 0.000 1.930 437 A HA 0.280 4.599 4.320 -0.001 0.000 0.215 437 A C 1.475 179.136 177.584 0.127 0.000 1.176 437 A CA 0.406 52.519 52.037 0.126 0.000 0.632 437 A CB 0.112 19.048 19.000 -0.108 0.000 0.819 437 A HN 0.297 nan 8.150 nan 0.000 0.445 438 R N -1.938 118.605 120.500 0.071 0.000 2.387 438 R HA 0.467 4.807 4.340 -0.001 0.000 0.314 438 R C 0.999 177.309 176.300 0.016 0.000 0.958 438 R CA 0.362 56.443 56.100 -0.031 0.000 0.846 438 R CB 1.226 31.420 30.300 -0.176 0.000 1.147 438 R HN 0.516 nan 8.270 nan 0.000 0.447 439 G N 2.451 111.262 108.800 0.018 0.000 2.458 439 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.237 439 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.237 439 G C 0.266 175.123 174.900 -0.072 0.000 1.113 439 G CA -0.192 44.896 45.100 -0.020 0.000 0.655 439 G HN 0.405 nan 8.290 nan 0.000 0.513 440 M N 1.724 121.281 119.600 -0.072 0.000 2.261 440 M HA 0.331 4.810 4.480 -0.001 0.000 0.350 440 M C 0.065 176.134 176.300 -0.386 0.000 1.343 440 M CA -0.160 54.968 55.300 -0.286 0.000 1.003 440 M CB 0.196 32.634 32.600 -0.271 0.000 1.848 440 M HN 0.415 nan 8.290 nan 0.000 0.456 441 D N 3.730 123.812 120.400 -0.530 0.000 2.461 441 D HA 0.428 5.068 4.640 -0.001 0.000 0.240 441 D C -1.651 174.400 176.300 -0.415 0.000 1.094 441 D CA -0.202 53.589 54.000 -0.348 0.000 0.868 441 D CB 0.149 40.804 40.800 -0.242 0.000 1.062 441 D HN 0.239 nan 8.370 nan 0.000 0.530 442 F N 4.249 124.184 119.950 -0.024 0.000 2.347 442 F HA 0.412 4.939 4.527 -0.000 0.000 0.366 442 F C -1.939 173.773 175.800 -0.146 0.000 1.107 442 F CA -2.543 55.411 58.000 -0.076 0.000 1.058 442 F CB 1.511 40.516 39.000 0.008 0.000 1.236 442 F HN 0.163 nan 8.300 nan 0.000 0.456 443 P HA 0.061 nan 4.420 nan 0.000 0.268 443 P C -0.246 176.968 177.300 -0.144 0.000 1.205 443 P CA 0.141 63.200 63.100 -0.069 0.000 0.771 443 P CB 0.393 32.053 31.700 -0.066 0.000 0.858 444 N N -0.776 117.841 118.700 -0.138 0.000 2.738 444 N HA -0.126 4.614 4.740 -0.001 0.000 0.249 444 N C -0.764 174.514 175.510 -0.387 0.000 1.047 444 N CA 0.496 53.416 53.050 -0.216 0.000 0.707 444 N CB -1.854 36.515 38.487 -0.196 0.000 0.937 444 N HN 0.139 nan 8.380 nan 0.000 0.545 445 V N 0.626 120.384 119.914 -0.260 0.000 2.508 445 V HA 0.036 4.156 4.120 -0.001 0.000 0.281 445 V C 1.737 177.701 176.094 -0.216 0.000 1.041 445 V CA -0.034 62.111 62.300 -0.257 0.000 1.016 445 V CB 1.023 32.819 31.823 -0.045 0.000 0.984 445 V HN 0.393 nan 8.190 nan 0.000 0.478 446 H N 2.044 121.082 119.070 -0.053 0.000 2.372 446 H HA 0.205 4.760 4.556 -0.000 0.000 0.301 446 H C 0.469 175.834 175.328 0.062 0.000 1.065 446 H CA 0.821 56.881 56.048 0.019 0.000 1.364 446 H CB 0.480 30.286 29.762 0.074 0.000 1.406 446 H HN 0.613 nan 8.280 nan 0.000 0.521 447 E N 0.480 120.762 120.200 0.137 0.000 2.331 447 E HA 0.350 4.700 4.350 -0.001 0.000 0.275 447 E C -1.400 175.261 176.600 0.101 0.000 0.895 447 E CA -0.588 55.910 56.400 0.162 0.000 0.753 447 E CB 3.532 33.413 29.700 0.301 0.000 1.216 447 E HN -0.138 nan 8.360 nan 0.000 0.434 448 V N 3.930 123.922 119.914 0.131 0.000 2.370 448 V HA 0.400 4.519 4.120 -0.001 0.000 0.283 448 V C -0.295 175.904 176.094 0.175 0.000 1.023 448 V CA -0.533 61.862 62.300 0.158 0.000 0.857 448 V CB 0.931 32.886 31.823 0.220 0.000 0.985 448 V HN 0.448 nan 8.190 nan 0.000 0.443 449 L N 5.104 126.443 121.223 0.194 0.000 2.334 449 L HA 0.666 5.006 4.340 -0.001 0.000 0.273 449 L C -0.356 176.712 176.870 0.330 0.000 1.013 449 L CA -0.602 54.390 54.840 0.252 0.000 0.816 449 L CB 1.703 43.947 42.059 0.309 0.000 1.278 449 L HN 0.547 nan 8.230 nan 0.000 0.431 450 Q N 3.355 123.363 119.800 0.347 0.000 2.310 450 Q HA 0.534 4.874 4.340 -0.001 0.000 0.270 450 Q C -1.123 175.104 176.000 0.379 0.000 1.025 450 Q CA -0.396 55.622 55.803 0.357 0.000 0.772 450 Q CB 3.047 31.952 28.738 0.278 0.000 1.253 450 Q HN 0.543 nan 8.270 nan 0.000 0.450 451 I N 2.762 123.533 120.570 0.336 0.000 2.287 451 I HA 0.516 4.686 4.170 -0.001 0.000 0.290 451 I C 0.648 176.936 176.117 0.287 0.000 1.069 451 I CA 0.063 61.525 61.300 0.269 0.000 1.237 451 I CB 0.416 38.561 38.000 0.241 0.000 1.418 451 I HN 0.879 nan 8.210 nan 0.000 0.481 452 G N 4.528 113.482 108.800 0.258 0.000 2.549 452 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.404 452 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.404 452 G C -0.625 174.307 174.900 0.054 0.000 1.292 452 G CA -0.526 44.772 45.100 0.329 0.000 0.935 452 G HN 0.672 nan 8.290 nan 0.000 0.512 453 V N -1.535 118.314 119.914 -0.109 0.000 2.863 453 V HA 0.869 4.989 4.120 -0.001 0.000 0.307 453 V C -1.499 174.447 176.094 -0.247 0.000 1.061 453 V CA -1.134 60.855 62.300 -0.518 0.000 1.024 453 V CB 1.324 32.708 31.823 -0.731 0.000 1.049 453 V HN 0.935 nan 8.190 nan 0.000 0.471 454 P HA 0.236 nan 4.420 nan 0.000 0.276 454 P C 0.765 178.127 177.300 0.103 0.000 1.261 454 P CA -0.061 63.042 63.100 0.005 0.000 0.800 454 P CB 1.062 32.812 31.700 0.083 0.000 1.066 455 S N -1.958 113.780 115.700 0.064 0.000 2.507 455 S HA 0.106 4.575 4.470 -0.001 0.000 0.235 455 S C 0.726 175.362 174.600 0.059 0.000 0.988 455 S CA 0.926 59.149 58.200 0.038 0.000 0.944 455 S CB -0.875 62.332 63.200 0.011 0.000 0.762 455 S HN 0.835 nan 8.310 nan 0.000 0.526 456 E N 0.038 120.335 120.200 0.162 0.000 2.407 456 E HA 0.659 5.009 4.350 -0.001 0.000 0.279 456 E C -0.065 176.752 176.600 0.360 0.000 1.012 456 E CA -0.240 56.269 56.400 0.181 0.000 0.800 456 E CB -0.055 29.697 29.700 0.088 0.000 1.276 456 E HN 0.107 nan 8.360 nan 0.000 0.452 457 L N 1.056 122.519 121.223 0.400 0.000 2.012 457 L HA 0.029 4.369 4.340 -0.001 0.000 0.210 457 L C 2.710 179.747 176.870 0.278 0.000 1.073 457 L CA 3.591 58.679 54.840 0.413 0.000 0.748 457 L CB -0.737 41.487 42.059 0.275 0.000 0.891 457 L HN 1.033 nan 8.230 nan 0.000 0.431 458 A N -0.696 122.255 122.820 0.218 0.000 1.978 458 A HA -0.252 4.068 4.320 -0.001 0.000 0.220 458 A C 2.017 179.762 177.584 0.269 0.000 1.170 458 A CA 1.946 54.108 52.037 0.209 0.000 0.636 458 A CB -0.850 18.284 19.000 0.223 0.000 0.810 458 A HN 0.602 nan 8.150 nan 0.000 0.448 459 N N -1.614 117.256 118.700 0.284 0.000 2.453 459 N HA -0.132 4.608 4.740 -0.001 0.000 0.183 459 N C 1.256 176.854 175.510 0.146 0.000 1.041 459 N CA 1.111 54.301 53.050 0.233 0.000 0.900 459 N CB -0.576 37.980 38.487 0.116 0.000 0.961 459 N HN 0.697 nan 8.380 nan 0.000 0.443 460 Y N 1.354 121.724 120.300 0.117 0.000 2.081 460 Y HA -0.188 4.361 4.550 -0.001 0.000 0.280 460 Y C 1.916 177.835 175.900 0.032 0.000 1.163 460 Y CA 1.551 59.713 58.100 0.104 0.000 1.135 460 Y CB -0.472 38.099 38.460 0.185 0.000 0.970 460 Y HN -0.002 nan 8.280 nan 0.000 0.498 461 I N -0.377 120.155 120.570 -0.063 0.000 2.208 461 I HA -0.373 3.796 4.170 -0.001 0.000 0.245 461 I C 2.421 178.381 176.117 -0.261 0.000 1.097 461 I CA 1.662 62.831 61.300 -0.219 0.000 1.363 461 I CB -0.563 37.311 38.000 -0.209 0.000 1.051 461 I HN 0.357 nan 8.210 nan 0.000 0.413 462 H N 0.499 119.533 119.070 -0.060 0.000 2.372 462 H HA 0.019 4.575 4.556 -0.001 0.000 0.301 462 H C 2.449 177.734 175.328 -0.072 0.000 1.065 462 H CA 0.973 56.996 56.048 -0.042 0.000 1.364 462 H CB -0.196 29.557 29.762 -0.015 0.000 1.406 462 H HN 0.292 nan 8.280 nan 0.000 0.521 463 R N 0.774 121.223 120.500 -0.085 0.000 2.115 463 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 463 R C 2.608 178.934 176.300 0.045 0.000 1.133 463 R CA 2.132 58.085 56.100 -0.245 0.000 0.935 463 R CB -0.536 29.411 30.300 -0.588 0.000 0.853 463 R HN 0.394 nan 8.270 nan 0.000 0.433 464 I N -2.485 118.012 120.570 -0.122 0.000 2.614 464 I HA 0.030 4.199 4.170 -0.001 0.000 0.258 464 I C 1.901 178.016 176.117 -0.003 0.000 1.189 464 I CA 1.583 62.839 61.300 -0.073 0.000 1.462 464 I CB -0.521 37.326 38.000 -0.254 0.000 1.092 464 I HN 0.059 nan 8.210 nan 0.000 0.442 465 G N 1.266 110.062 108.800 -0.006 0.000 2.776 465 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.209 465 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.209 465 G C 1.498 176.432 174.900 0.056 0.000 1.145 465 G CA -0.121 44.985 45.100 0.011 0.000 0.791 465 G HN 0.221 nan 8.290 nan 0.000 0.530 466 R N -0.011 120.573 120.500 0.141 0.000 2.235 466 R HA 0.048 4.387 4.340 -0.001 0.000 0.213 466 R C 1.151 177.527 176.300 0.126 0.000 1.059 466 R CA 0.322 56.537 56.100 0.191 0.000 0.997 466 R CB -0.895 29.613 30.300 0.347 0.000 0.884 466 R HN 0.332 nan 8.270 nan 0.000 0.462 467 T N -1.439 113.163 114.554 0.079 0.000 2.949 467 T HA 0.514 4.864 4.350 -0.001 0.000 0.287 467 T C -0.465 174.222 174.700 -0.021 0.000 1.034 467 T CA 0.114 62.235 62.100 0.034 0.000 1.018 467 T CB 1.099 70.001 68.868 0.057 0.000 1.135 467 T HN 0.243 nan 8.240 nan 0.000 0.532 468 A N 1.942 124.743 122.820 -0.031 0.000 2.876 468 A HA -0.123 4.196 4.320 -0.001 0.000 0.287 468 A C 0.246 177.706 177.584 -0.206 0.000 1.455 468 A CA 0.962 52.953 52.037 -0.076 0.000 0.744 468 A CB -2.138 16.843 19.000 -0.033 0.000 1.041 468 A HN 0.772 nan 8.150 nan 0.000 0.500 469 R N 0.281 120.698 120.500 -0.138 0.000 2.540 469 R HA 0.593 4.933 4.340 -0.001 0.000 0.287 469 R C 1.026 177.259 176.300 -0.113 0.000 0.980 469 R CA 0.034 56.042 56.100 -0.154 0.000 0.966 469 R CB 1.174 31.409 30.300 -0.107 0.000 1.106 469 R HN 1.499 nan 8.270 nan 0.000 0.480 470 S N 0.483 116.111 115.700 -0.119 0.000 3.356 470 S HA -0.219 4.250 4.470 -0.001 0.000 0.376 470 S C 0.968 175.543 174.600 -0.042 0.000 0.924 470 S CA 0.396 58.544 58.200 -0.087 0.000 1.316 470 S CB -1.874 61.266 63.200 -0.100 0.000 0.922 470 S HN 1.275 nan 8.310 nan 0.000 0.553 471 G N 0.184 108.974 108.800 -0.017 0.000 2.284 471 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.261 471 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.261 471 G C 0.242 175.159 174.900 0.028 0.000 0.997 471 G CA 0.693 45.807 45.100 0.023 0.000 0.621 471 G HN 0.843 nan 8.290 nan 0.000 0.534 472 K N 1.649 122.052 120.400 0.005 0.000 2.138 472 K HA 0.415 4.735 4.320 -0.001 0.000 0.251 472 K C 1.021 177.641 176.600 0.035 0.000 1.015 472 K CA 0.027 56.324 56.287 0.016 0.000 0.917 472 K CB 0.661 33.159 32.500 -0.003 0.000 1.021 472 K HN 0.804 nan 8.250 nan 0.000 0.485 473 E N -0.477 119.755 120.200 0.054 0.000 2.342 473 E HA 0.590 4.939 4.350 -0.001 0.000 0.257 473 E C -0.106 176.542 176.600 0.079 0.000 1.150 473 E CA -0.993 55.452 56.400 0.075 0.000 0.926 473 E CB 0.957 30.706 29.700 0.083 0.000 1.074 473 E HN 0.540 nan 8.360 nan 0.000 0.449 474 G N -0.069 108.787 108.800 0.093 0.000 2.556 474 G HA2 0.408 4.368 3.960 -0.001 0.000 0.294 474 G HA3 0.408 4.368 3.960 -0.001 0.000 0.294 474 G C -1.432 173.533 174.900 0.108 0.000 1.516 474 G CA -0.700 44.461 45.100 0.102 0.000 0.824 474 G HN 0.459 nan 8.290 nan 0.000 0.535 475 S N -0.673 115.102 115.700 0.125 0.000 2.599 475 S HA 0.913 5.383 4.470 -0.001 0.000 0.294 475 S C -0.157 174.510 174.600 0.112 0.000 1.094 475 S CA -0.363 57.908 58.200 0.119 0.000 0.931 475 S CB 1.841 65.128 63.200 0.144 0.000 1.093 475 S HN 1.687 nan 8.310 nan 0.000 0.488 476 S N 0.091 115.841 115.700 0.085 0.000 2.540 476 S HA 0.793 5.263 4.470 -0.001 0.000 0.275 476 S C -1.401 173.203 174.600 0.007 0.000 1.123 476 S CA -0.696 57.542 58.200 0.064 0.000 0.907 476 S CB 1.270 64.498 63.200 0.047 0.000 1.081 476 S HN 0.454 nan 8.310 nan 0.000 0.476 477 V N 3.014 122.882 119.914 -0.076 0.000 2.483 477 V HA 0.526 4.645 4.120 -0.001 0.000 0.297 477 V C -0.941 174.938 176.094 -0.358 0.000 1.027 477 V CA -0.676 61.432 62.300 -0.320 0.000 0.855 477 V CB 1.401 32.825 31.823 -0.665 0.000 0.995 477 V HN 0.920 nan 8.190 nan 0.000 0.424 478 L N 5.916 126.981 121.223 -0.262 0.000 2.257 478 L HA 0.619 4.959 4.340 -0.001 0.000 0.290 478 L C -0.952 175.748 176.870 -0.283 0.000 1.044 478 L CA 0.224 54.997 54.840 -0.112 0.000 0.810 478 L CB 0.363 42.487 42.059 0.108 0.000 1.193 478 L HN 0.454 nan 8.230 nan 0.000 0.425 479 F N 7.089 127.054 119.950 0.025 0.000 2.350 479 F HA 0.515 5.042 4.527 -0.001 0.000 0.365 479 F C 0.488 176.283 175.800 -0.009 0.000 1.122 479 F CA -0.442 57.544 58.000 -0.023 0.000 1.139 479 F CB 0.410 39.360 39.000 -0.083 0.000 1.220 479 F HN 0.431 nan 8.300 nan 0.000 0.499 480 I N 0.425 121.086 120.570 0.150 0.000 3.145 480 I HA 0.801 4.970 4.170 -0.001 0.000 0.313 480 I C -0.539 175.646 176.117 0.112 0.000 1.122 480 I CA -1.161 60.215 61.300 0.127 0.000 0.987 480 I CB 1.941 40.014 38.000 0.123 0.000 1.236 480 I HN 0.512 nan 8.210 nan 0.000 0.453 481 C N 0.888 120.253 119.300 0.110 0.000 2.349 481 C HA 0.530 4.990 4.460 -0.001 0.000 0.361 481 C C 1.797 176.827 174.990 0.067 0.000 1.189 481 C CA -0.464 58.606 59.018 0.088 0.000 2.155 481 C CB 1.589 29.381 27.740 0.087 0.000 2.336 481 C HN 0.909 nan 8.230 nan 0.000 0.540 482 K N 0.501 120.935 120.400 0.057 0.000 2.077 482 K HA -0.184 4.136 4.320 -0.001 0.000 0.213 482 K C 1.309 177.922 176.600 0.022 0.000 1.051 482 K CA 2.499 58.813 56.287 0.044 0.000 0.929 482 K CB -0.840 31.682 32.500 0.036 0.000 0.715 482 K HN 0.870 nan 8.250 nan 0.000 0.451 483 D N 0.044 120.428 120.400 -0.026 0.000 2.371 483 D HA -0.063 4.576 4.640 -0.001 0.000 0.221 483 D C 1.217 177.396 176.300 -0.201 0.000 0.986 483 D CA 0.727 54.668 54.000 -0.099 0.000 0.899 483 D CB 0.036 40.742 40.800 -0.156 0.000 0.902 483 D HN 0.591 nan 8.370 nan 0.000 0.530 484 E N -0.014 120.127 120.200 -0.099 0.000 2.474 484 E HA 0.106 4.456 4.350 -0.001 0.000 0.195 484 E C 1.975 178.741 176.600 0.276 0.000 1.039 484 E CA -0.247 56.154 56.400 0.003 0.000 0.881 484 E CB 0.406 30.166 29.700 0.099 0.000 0.970 484 E HN 0.222 nan 8.360 nan 0.000 0.486 485 L N 1.160 122.494 121.223 0.184 0.000 2.127 485 L HA -0.125 4.215 4.340 -0.001 0.000 0.211 485 L C -0.703 176.297 176.870 0.217 0.000 1.089 485 L CA 1.156 56.105 54.840 0.181 0.000 0.757 485 L CB -1.162 40.962 42.059 0.109 0.000 0.899 485 L HN 0.104 nan 8.230 nan 0.000 0.434 486 P HA -0.241 nan 4.420 nan 0.000 0.218 486 P C 1.478 178.895 177.300 0.194 0.000 1.148 486 P CA 1.336 64.593 63.100 0.262 0.000 0.822 486 P CB -0.069 31.868 31.700 0.394 0.000 0.784 487 F N 0.361 120.389 119.950 0.131 0.000 2.095 487 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 487 F C 1.904 177.611 175.800 -0.155 0.000 1.104 487 F CA 1.458 59.375 58.000 -0.139 0.000 1.232 487 F CB -0.918 37.938 39.000 -0.240 0.000 0.987 487 F HN -0.298 nan 8.300 nan 0.000 0.475 488 V N 1.182 121.051 119.914 -0.076 0.000 2.343 488 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 488 V C 2.560 178.511 176.094 -0.239 0.000 1.051 488 V CA 2.287 64.450 62.300 -0.228 0.000 1.036 488 V CB -0.771 31.037 31.823 -0.026 0.000 0.654 488 V HN 0.307 nan 8.190 nan 0.000 0.451 489 R N -0.189 120.242 120.500 -0.115 0.000 2.081 489 R HA -0.214 4.126 4.340 -0.001 0.000 0.235 489 R C 2.384 178.603 176.300 -0.135 0.000 1.131 489 R CA 1.734 57.780 56.100 -0.091 0.000 0.960 489 R CB -0.302 29.985 30.300 -0.022 0.000 0.856 489 R HN 0.499 nan 8.270 nan 0.000 0.436 490 E N 1.108 121.207 120.200 -0.169 0.000 2.153 490 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 490 E C 1.823 178.279 176.600 -0.241 0.000 0.988 490 E CA 0.914 57.213 56.400 -0.167 0.000 0.811 490 E CB -0.200 29.426 29.700 -0.122 0.000 0.746 490 E HN 0.246 nan 8.360 nan 0.000 0.466 491 L N 0.273 121.247 121.223 -0.416 0.000 2.079 491 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 491 L C 2.286 179.026 176.870 -0.217 0.000 1.081 491 L CA 1.722 56.326 54.840 -0.394 0.000 0.752 491 L CB -0.288 41.409 42.059 -0.603 0.000 0.896 491 L HN 0.241 nan 8.230 nan 0.000 0.433 492 E N -0.360 119.733 120.200 -0.179 0.000 2.028 492 E HA -0.195 4.155 4.350 -0.001 0.000 0.190 492 E C 1.769 178.321 176.600 -0.079 0.000 0.984 492 E CA 1.315 57.651 56.400 -0.107 0.000 0.800 492 E CB -0.037 29.612 29.700 -0.086 0.000 0.758 492 E HN 0.442 nan 8.360 nan 0.000 0.448 493 D N 0.473 120.825 120.400 -0.079 0.000 2.084 493 D HA -0.114 4.525 4.640 -0.001 0.000 0.194 493 D C 1.749 178.021 176.300 -0.047 0.000 0.990 493 D CA 1.589 55.557 54.000 -0.054 0.000 0.826 493 D CB -0.200 40.572 40.800 -0.046 0.000 0.971 493 D HN 0.181 nan 8.370 nan 0.000 0.453 494 A N -0.465 122.320 122.820 -0.058 0.000 2.044 494 A HA 0.039 4.358 4.320 -0.001 0.000 0.213 494 A C 1.768 179.333 177.584 -0.031 0.000 1.169 494 A CA 0.777 52.791 52.037 -0.038 0.000 0.724 494 A CB 0.288 19.268 19.000 -0.033 0.000 0.840 494 A HN -0.051 nan 8.150 nan 0.000 0.463 495 K N -1.445 118.926 120.400 -0.048 0.000 2.438 495 K HA 0.105 4.425 4.320 -0.001 0.000 0.206 495 K C -0.030 176.553 176.600 -0.029 0.000 1.081 495 K CA 0.209 56.478 56.287 -0.030 0.000 1.053 495 K CB 0.577 33.061 32.500 -0.027 0.000 0.908 495 K HN 0.343 nan 8.250 nan 0.000 0.556 496 N N 1.347 120.022 118.700 -0.042 0.000 2.776 496 N HA -0.174 4.566 4.740 -0.001 0.000 0.250 496 N C -0.970 174.521 175.510 -0.032 0.000 1.112 496 N CA 0.434 53.463 53.050 -0.034 0.000 0.733 496 N CB -1.532 36.942 38.487 -0.021 0.000 1.097 496 N HN 0.250 nan 8.380 nan 0.000 0.558 497 I N 0.666 121.206 120.570 -0.050 0.000 2.307 497 I HA 0.241 4.411 4.170 -0.001 0.000 0.289 497 I C 0.194 176.271 176.117 -0.066 0.000 1.021 497 I CA -0.846 60.433 61.300 -0.036 0.000 1.224 497 I CB 1.442 39.431 38.000 -0.018 0.000 1.376 497 I HN -0.200 nan 8.210 nan 0.000 0.470 498 V N 7.982 127.877 119.914 -0.032 0.000 2.284 498 V HA 0.327 4.447 4.120 -0.001 0.000 0.274 498 V C 0.345 176.431 176.094 -0.013 0.000 1.023 498 V CA -0.470 61.809 62.300 -0.035 0.000 0.808 498 V CB 1.210 33.019 31.823 -0.023 0.000 1.035 498 V HN 0.510 nan 8.190 nan 0.000 0.445 499 I N 4.172 124.729 120.570 -0.023 0.000 2.494 499 I HA 0.140 4.310 4.170 -0.001 0.000 0.289 499 I C 1.637 177.758 176.117 0.007 0.000 1.106 499 I CA 0.203 61.507 61.300 0.007 0.000 1.369 499 I CB 1.008 39.007 38.000 -0.002 0.000 1.410 499 I HN 0.694 nan 8.210 nan 0.000 0.523 500 A N 7.481 130.311 122.820 0.018 0.000 1.832 500 A HA -0.067 4.253 4.320 -0.001 0.000 0.214 500 A C 1.168 178.763 177.584 0.018 0.000 1.200 500 A CA 0.978 53.025 52.037 0.016 0.000 0.610 500 A CB -0.169 18.843 19.000 0.020 0.000 0.842 500 A HN 0.655 nan 8.150 nan 0.000 0.444 501 K N 1.585 121.998 120.400 0.023 0.000 2.363 501 K HA 0.238 4.558 4.320 -0.001 0.000 0.289 501 K C -0.682 175.928 176.600 0.017 0.000 1.063 501 K CA 0.331 56.632 56.287 0.023 0.000 0.967 501 K CB 0.328 32.845 32.500 0.028 0.000 0.987 501 K HN 0.517 nan 8.250 nan 0.000 0.473 502 Q N 2.882 122.695 119.800 0.021 0.000 2.397 502 Q HA 0.328 4.668 4.340 -0.001 0.000 0.275 502 Q C -0.879 175.144 176.000 0.038 0.000 1.090 502 Q CA -0.899 54.917 55.803 0.023 0.000 0.809 502 Q CB 2.914 31.666 28.738 0.023 0.000 1.362 502 Q HN 0.664 nan 8.270 nan 0.000 0.431 503 E N -0.764 119.466 120.200 0.050 0.000 2.388 503 E HA 0.443 4.792 4.350 -0.001 0.000 0.280 503 E C -1.328 175.335 176.600 0.104 0.000 1.019 503 E CA -0.930 55.515 56.400 0.075 0.000 0.806 503 E CB 1.187 30.939 29.700 0.086 0.000 1.246 503 E HN 0.083 nan 8.360 nan 0.000 0.443 504 K N 0.770 121.237 120.400 0.112 0.000 2.090 504 K HA 0.429 4.749 4.320 -0.001 0.000 0.250 504 K C -1.239 175.493 176.600 0.221 0.000 1.004 504 K CA -0.524 55.844 56.287 0.136 0.000 0.919 504 K CB 0.745 33.297 32.500 0.087 0.000 1.045 504 K HN 0.559 nan 8.250 nan 0.000 0.471 505 Y N -0.134 120.218 120.300 0.086 0.000 2.479 505 Y HA 0.508 5.058 4.550 -0.001 0.000 0.338 505 Y C -1.250 174.701 175.900 0.086 0.000 1.055 505 Y CA -0.918 57.243 58.100 0.101 0.000 1.023 505 Y CB 2.215 40.762 38.460 0.146 0.000 1.287 505 Y HN 0.692 nan 8.280 nan 0.000 0.447 506 E N 7.213 126.942 120.200 -0.785 0.000 2.260 506 E HA 0.475 4.825 4.350 -0.001 0.000 0.266 506 E C -2.905 173.175 176.600 -0.866 0.000 0.887 506 E CA -2.483 53.547 56.400 -0.618 0.000 0.777 506 E CB 1.869 31.412 29.700 -0.262 0.000 1.205 506 E HN 0.376 nan 8.360 nan 0.000 0.414 507 P HA 0.104 nan 4.420 nan 0.000 0.276 507 P C -0.439 176.724 177.300 -0.227 0.000 1.230 507 P CA -0.376 62.544 63.100 -0.300 0.000 0.776 507 P CB 1.028 32.674 31.700 -0.091 0.000 0.888 508 S N 1.831 117.432 115.700 -0.166 0.000 2.593 508 S HA 0.083 4.552 4.470 -0.001 0.000 0.269 508 S C 1.161 175.664 174.600 -0.161 0.000 1.334 508 S CA -0.436 57.686 58.200 -0.131 0.000 1.015 508 S CB 0.672 63.823 63.200 -0.081 0.000 0.912 508 S HN 0.390 nan 8.310 nan 0.000 0.541 509 E N 1.309 121.431 120.200 -0.129 0.000 2.204 509 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 509 E C 1.717 178.237 176.600 -0.133 0.000 0.989 509 E CA 1.209 57.529 56.400 -0.134 0.000 0.824 509 E CB -0.317 29.329 29.700 -0.091 0.000 0.756 509 E HN 0.783 nan 8.360 nan 0.000 0.477 510 E N 0.695 120.832 120.200 -0.104 0.000 2.072 510 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 510 E C 1.966 178.507 176.600 -0.098 0.000 0.985 510 E CA 0.385 56.736 56.400 -0.083 0.000 0.801 510 E CB -0.242 29.426 29.700 -0.054 0.000 0.750 510 E HN 0.114 nan 8.360 nan 0.000 0.452 511 I N 1.223 121.725 120.570 -0.114 0.000 2.286 511 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 511 I C 1.493 177.467 176.117 -0.238 0.000 1.115 511 I CA 1.568 62.803 61.300 -0.109 0.000 1.392 511 I CB -0.053 37.926 38.000 -0.035 0.000 1.065 511 I HN -0.043 nan 8.210 nan 0.000 0.418 512 K N -0.196 119.931 120.400 -0.454 0.000 2.063 512 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 512 K C 2.168 178.640 176.600 -0.212 0.000 1.048 512 K CA 1.823 57.743 56.287 -0.611 0.000 0.928 512 K CB -0.296 31.863 32.500 -0.567 0.000 0.713 512 K HN 0.301 nan 8.250 nan 0.000 0.442 513 S N 1.113 116.727 115.700 -0.144 0.000 2.355 513 S HA -0.190 4.279 4.470 -0.001 0.000 0.222 513 S C 1.956 176.530 174.600 -0.044 0.000 1.031 513 S CA 1.241 59.398 58.200 -0.071 0.000 0.993 513 S CB -0.203 62.959 63.200 -0.064 0.000 0.859 513 S HN 0.364 nan 8.310 nan 0.000 0.453 514 E N 0.725 120.894 120.200 -0.052 0.000 2.058 514 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 514 E C 1.920 178.506 176.600 -0.023 0.000 0.997 514 E CA 1.473 57.848 56.400 -0.041 0.000 0.801 514 E CB -0.046 29.625 29.700 -0.049 0.000 0.746 514 E HN 0.304 nan 8.360 nan 0.000 0.450 515 V N 0.992 120.921 119.914 0.026 0.000 2.283 515 V HA -0.220 3.899 4.120 -0.001 0.000 0.243 515 V C 2.413 178.558 176.094 0.086 0.000 1.039 515 V CA 1.384 63.733 62.300 0.081 0.000 1.016 515 V CB -0.405 31.595 31.823 0.294 0.000 0.650 515 V HN 0.331 nan 8.190 nan 0.000 0.449 516 L N -0.336 120.961 121.223 0.123 0.000 2.217 516 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 516 L C 2.464 179.370 176.870 0.059 0.000 1.107 516 L CA 1.372 56.283 54.840 0.120 0.000 0.783 516 L CB -0.520 41.612 42.059 0.122 0.000 0.919 516 L HN 0.406 nan 8.230 nan 0.000 0.442 517 E N 0.161 120.376 120.200 0.025 0.000 2.216 517 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 517 E C 2.235 178.836 176.600 0.002 0.000 0.988 517 E CA 0.830 57.235 56.400 0.008 0.000 0.834 517 E CB 0.006 29.701 29.700 -0.007 0.000 0.772 517 E HN 0.452 nan 8.360 nan 0.000 0.479 518 A N 1.037 123.853 122.820 -0.007 0.000 2.067 518 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 518 A C 1.232 178.810 177.584 -0.010 0.000 1.156 518 A CA 0.107 52.130 52.037 -0.023 0.000 0.683 518 A CB -0.022 18.945 19.000 -0.054 0.000 0.808 518 A HN 0.033 nan 8.150 nan 0.000 0.455 519 V N 1.786 121.710 119.914 0.016 0.000 2.557 519 V HA 0.022 4.142 4.120 -0.001 0.000 0.301 519 V C 1.694 177.826 176.094 0.062 0.000 1.026 519 V CA 1.376 63.713 62.300 0.062 0.000 1.137 519 V CB 0.734 32.649 31.823 0.153 0.000 0.917 519 V HN 0.669 nan 8.190 nan 0.000 0.484 520 T N 0.746 115.340 114.554 0.066 0.000 3.054 520 T HA 0.233 4.583 4.350 -0.001 0.000 0.255 520 T C 0.352 175.090 174.700 0.063 0.000 1.035 520 T CA -0.397 61.733 62.100 0.051 0.000 0.941 520 T CB 0.094 68.982 68.868 0.033 0.000 1.026 520 T HN 0.551 nan 8.240 nan 0.000 0.533 521 E N 2.415 122.675 120.200 0.101 0.000 2.344 521 E HA 0.298 4.647 4.350 -0.001 0.000 0.270 521 E C 0.061 176.685 176.600 0.040 0.000 1.021 521 E CA -0.051 56.399 56.400 0.083 0.000 0.887 521 E CB 0.573 30.343 29.700 0.116 0.000 0.997 521 E HN 0.507 nan 8.360 nan 0.000 0.429 522 E N 4.118 124.334 120.200 0.027 0.000 2.409 522 E HA 0.001 4.351 4.350 -0.001 0.000 0.257 522 E C -1.541 175.062 176.600 0.005 0.000 1.150 522 E CA -1.377 55.032 56.400 0.015 0.000 0.942 522 E CB 0.237 29.948 29.700 0.019 0.000 0.979 522 E HN 0.341 nan 8.360 nan 0.000 0.447 523 P HA -0.163 nan 4.420 nan 0.000 0.218 523 P C 0.569 177.929 177.300 0.099 0.000 1.148 523 P CA 1.205 64.317 63.100 0.020 0.000 0.822 523 P CB 0.261 31.987 31.700 0.042 0.000 0.784 524 E N -0.364 119.873 120.200 0.062 0.000 2.085 524 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 524 E C 1.742 178.362 176.600 0.035 0.000 0.994 524 E CA 1.335 57.762 56.400 0.045 0.000 0.801 524 E CB -0.793 28.919 29.700 0.019 0.000 0.743 524 E HN 0.291 nan 8.360 nan 0.000 0.453 525 D N 0.062 120.475 120.400 0.022 0.000 2.117 525 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 525 D C 1.858 178.146 176.300 -0.019 0.000 0.987 525 D CA 0.754 54.758 54.000 0.007 0.000 0.829 525 D CB -0.096 40.712 40.800 0.013 0.000 0.961 525 D HN 0.154 nan 8.370 nan 0.000 0.460 526 I N 0.806 121.358 120.570 -0.029 0.000 2.315 526 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 526 I C 2.527 178.701 176.117 0.095 0.000 1.117 526 I CA 0.733 61.985 61.300 -0.079 0.000 1.404 526 I CB -1.034 36.878 38.000 -0.146 0.000 1.071 526 I HN -0.042 nan 8.210 nan 0.000 0.419 527 S N 1.041 116.867 115.700 0.211 0.000 2.348 527 S HA -0.209 4.261 4.470 -0.001 0.000 0.221 527 S C 1.702 176.325 174.600 0.039 0.000 1.033 527 S CA 1.764 60.053 58.200 0.148 0.000 1.010 527 S CB -0.182 63.043 63.200 0.042 0.000 0.891 527 S HN 0.362 nan 8.310 nan 0.000 0.442 528 D N 1.193 121.602 120.400 0.016 0.000 2.133 528 D HA -0.102 4.537 4.640 -0.001 0.000 0.195 528 D C 1.895 178.213 176.300 0.029 0.000 0.997 528 D CA 1.388 55.394 54.000 0.010 0.000 0.840 528 D CB -0.473 40.331 40.800 0.007 0.000 0.947 528 D HN 0.488 nan 8.370 nan 0.000 0.452 529 I N 0.350 120.931 120.570 0.020 0.000 2.179 529 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 529 I C 2.466 178.618 176.117 0.058 0.000 1.088 529 I CA 0.660 61.985 61.300 0.042 0.000 1.357 529 I CB -0.140 37.835 38.000 -0.043 0.000 1.051 529 I HN -0.114 nan 8.210 nan 0.000 0.409 530 V N 0.813 120.752 119.914 0.040 0.000 2.427 530 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 530 V C 2.293 178.397 176.094 0.017 0.000 1.051 530 V CA 1.672 63.983 62.300 0.019 0.000 1.048 530 V CB -0.404 31.457 31.823 0.062 0.000 0.666 530 V HN 0.326 nan 8.190 nan 0.000 0.456 531 I N 1.112 121.715 120.570 0.055 0.000 2.163 531 I HA -0.268 3.902 4.170 -0.001 0.000 0.243 531 I C 2.764 178.938 176.117 0.094 0.000 1.085 531 I CA 1.907 63.271 61.300 0.107 0.000 1.347 531 I CB -0.445 37.624 38.000 0.115 0.000 1.044 531 I HN 0.504 nan 8.210 nan 0.000 0.408 532 S N 1.178 116.921 115.700 0.071 0.000 2.383 532 S HA -0.182 4.288 4.470 -0.001 0.000 0.229 532 S C 1.989 176.620 174.600 0.052 0.000 1.030 532 S CA 1.135 59.374 58.200 0.064 0.000 1.002 532 S CB -0.824 62.415 63.200 0.066 0.000 0.829 532 S HN 0.430 nan 8.310 nan 0.000 0.467 533 L N 0.428 121.664 121.223 0.021 0.000 2.093 533 L HA 0.049 4.389 4.340 -0.001 0.000 0.208 533 L C 2.593 179.487 176.870 0.040 0.000 1.085 533 L CA 1.072 55.905 54.840 -0.011 0.000 0.755 533 L CB -0.534 41.397 42.059 -0.212 0.000 0.904 533 L HN 0.312 nan 8.230 nan 0.000 0.435 534 I N -0.730 119.844 120.570 0.007 0.000 2.142 534 I HA -0.304 3.865 4.170 -0.001 0.000 0.240 534 I C 2.624 178.793 176.117 0.087 0.000 1.078 534 I CA 1.351 62.671 61.300 0.034 0.000 1.343 534 I CB -0.329 37.712 38.000 0.069 0.000 1.046 534 I HN 0.162 nan 8.210 nan 0.000 0.405 535 S N 0.153 115.903 115.700 0.083 0.000 2.359 535 S HA -0.262 4.207 4.470 -0.001 0.000 0.224 535 S C 2.165 176.793 174.600 0.048 0.000 1.035 535 S CA 1.889 60.125 58.200 0.060 0.000 1.018 535 S CB -0.550 62.681 63.200 0.051 0.000 0.876 535 S HN 0.559 nan 8.310 nan 0.000 0.448 536 S N 0.450 116.179 115.700 0.047 0.000 2.353 536 S HA -0.165 4.304 4.470 -0.001 0.000 0.222 536 S C 1.756 176.341 174.600 -0.027 0.000 1.035 536 S CA 1.276 59.473 58.200 -0.005 0.000 1.025 536 S CB -0.635 62.550 63.200 -0.024 0.000 0.902 536 S HN 0.549 nan 8.310 nan 0.000 0.440 537 Y N 1.426 121.721 120.300 -0.009 0.000 2.352 537 Y HA 0.140 4.690 4.550 -0.001 0.000 0.292 537 Y C 2.717 178.672 175.900 0.091 0.000 1.136 537 Y CA 1.294 59.430 58.100 0.059 0.000 1.227 537 Y CB -0.268 38.171 38.460 -0.035 0.000 0.991 537 Y HN 0.234 nan 8.280 nan 0.000 0.545 538 R N -0.389 120.209 120.500 0.165 0.000 2.096 538 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 538 R C 2.627 178.956 176.300 0.048 0.000 1.127 538 R CA 1.388 57.550 56.100 0.104 0.000 0.968 538 R CB -0.376 29.963 30.300 0.065 0.000 0.861 538 R HN 0.280 nan 8.270 nan 0.000 0.440 539 S N -0.144 115.560 115.700 0.005 0.000 2.399 539 S HA -0.147 4.323 4.470 -0.001 0.000 0.231 539 S C 1.866 176.398 174.600 -0.112 0.000 1.022 539 S CA 1.264 59.432 58.200 -0.053 0.000 0.983 539 S CB -0.303 62.856 63.200 -0.069 0.000 0.803 539 S HN 0.654 nan 8.310 nan 0.000 0.480 540 C N -0.168 119.053 119.300 -0.132 0.000 2.884 540 C HA 0.583 5.043 4.460 -0.001 0.000 0.287 540 C C 1.938 176.743 174.990 -0.308 0.000 1.310 540 C CA -0.911 57.900 59.018 -0.346 0.000 1.725 540 C CB -1.809 25.605 27.740 -0.544 0.000 2.060 540 C HN 0.544 nan 8.230 nan 0.000 0.618 541 I N 1.776 122.315 120.570 -0.053 0.000 2.127 541 I HA -0.195 3.975 4.170 -0.001 0.000 0.241 541 I C 2.740 178.808 176.117 -0.081 0.000 1.075 541 I CA 1.678 63.005 61.300 0.045 0.000 1.334 541 I CB -0.294 37.797 38.000 0.152 0.000 1.040 541 I HN 0.368 nan 8.210 nan 0.000 0.405 542 K N 0.305 120.651 120.400 -0.090 0.000 2.057 542 K HA -0.232 4.087 4.320 -0.001 0.000 0.207 542 K C 2.092 178.606 176.600 -0.144 0.000 1.049 542 K CA 1.429 57.663 56.287 -0.088 0.000 0.931 542 K CB -0.183 32.274 32.500 -0.071 0.000 0.714 542 K HN 0.318 nan 8.250 nan 0.000 0.440 543 E N -0.126 119.922 120.200 -0.253 0.000 2.077 543 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 543 E C 0.827 177.292 176.600 -0.225 0.000 0.989 543 E CA 1.130 57.348 56.400 -0.304 0.000 0.800 543 E CB 0.154 29.547 29.700 -0.513 0.000 0.746 543 E HN 0.300 nan 8.360 nan 0.000 0.452 544 Y N 0.088 120.196 120.300 -0.320 0.000 2.524 544 Y HA 0.318 4.867 4.550 -0.000 0.000 0.266 544 Y C 0.109 175.749 175.900 -0.433 0.000 1.180 544 Y CA -0.196 57.626 58.100 -0.463 0.000 1.244 544 Y CB 0.111 38.032 38.460 -0.897 0.000 1.125 544 Y HN -0.047 nan 8.280 nan 0.000 0.524 545 R N -0.409 120.021 120.500 -0.118 0.000 3.333 545 R HA -0.197 4.143 4.340 -0.001 0.000 0.256 545 R C -1.098 175.291 176.300 0.148 0.000 1.010 545 R CA 0.196 56.301 56.100 0.008 0.000 0.680 545 R CB -2.279 28.042 30.300 0.036 0.000 1.102 545 R HN 0.031 nan 8.270 nan 0.000 0.440 546 F N 0.048 120.078 119.950 0.133 0.000 2.380 546 F HA 0.218 4.745 4.527 -0.001 0.000 0.325 546 F C 1.431 177.277 175.800 0.077 0.000 1.136 546 F CA -1.276 56.797 58.000 0.122 0.000 1.171 546 F CB 1.312 40.404 39.000 0.152 0.000 1.230 546 F HN -0.076 nan 8.300 nan 0.000 0.554 547 S N 1.340 117.201 115.700 0.269 0.000 2.400 547 S HA 0.090 4.560 4.470 -0.001 0.000 0.295 547 S C 1.154 175.817 174.600 0.106 0.000 1.113 547 S CA -0.469 57.814 58.200 0.138 0.000 1.064 547 S CB -0.024 63.226 63.200 0.084 0.000 0.990 547 S HN 0.741 nan 8.310 nan 0.000 0.502 548 E N 4.502 124.764 120.200 0.103 0.000 2.085 548 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 548 E C 1.987 178.603 176.600 0.027 0.000 0.994 548 E CA 1.552 57.996 56.400 0.073 0.000 0.801 548 E CB -0.013 29.727 29.700 0.066 0.000 0.743 548 E HN 0.872 nan 8.360 nan 0.000 0.453 549 R N -0.292 120.221 120.500 0.022 0.000 2.189 549 R HA -0.027 4.312 4.340 -0.001 0.000 0.223 549 R C 2.163 178.453 176.300 -0.017 0.000 1.092 549 R CA 0.951 57.052 56.100 0.002 0.000 0.989 549 R CB -0.110 30.195 30.300 0.008 0.000 0.876 549 R HN 0.058 nan 8.270 nan 0.000 0.457 550 R N -0.034 120.455 120.500 -0.019 0.000 2.087 550 R HA 0.123 4.463 4.340 -0.001 0.000 0.213 550 R C 2.142 178.386 176.300 -0.093 0.000 1.137 550 R CA 0.429 56.502 56.100 -0.044 0.000 1.022 550 R CB -0.276 30.007 30.300 -0.029 0.000 0.920 550 R HN 0.093 nan 8.270 nan 0.000 0.451 551 I N 1.536 122.036 120.570 -0.117 0.000 2.226 551 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 551 I C 1.875 177.856 176.117 -0.225 0.000 1.100 551 I CA 1.553 62.715 61.300 -0.230 0.000 1.374 551 I CB -0.068 37.749 38.000 -0.306 0.000 1.057 551 I HN 0.095 nan 8.210 nan 0.000 0.413 552 L N 0.337 121.479 121.223 -0.135 0.000 2.072 552 L HA -0.043 4.296 4.340 -0.001 0.000 0.205 552 L C -0.271 176.490 176.870 -0.180 0.000 1.079 552 L CA 0.970 55.727 54.840 -0.139 0.000 0.752 552 L CB -2.164 39.861 42.059 -0.058 0.000 0.906 552 L HN 0.200 nan 8.230 nan 0.000 0.436 553 P HA -0.165 nan 4.420 nan 0.000 0.218 553 P C 1.310 178.517 177.300 -0.154 0.000 1.149 553 P CA 1.049 64.054 63.100 -0.159 0.000 0.817 553 P CB 0.152 31.787 31.700 -0.109 0.000 0.785 554 E N 0.035 120.141 120.200 -0.156 0.000 2.072 554 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 554 E C 1.878 178.363 176.600 -0.192 0.000 0.985 554 E CA 1.221 57.536 56.400 -0.141 0.000 0.801 554 E CB -1.036 28.581 29.700 -0.139 0.000 0.750 554 E HN 0.020 nan 8.360 nan 0.000 0.452 555 I N 0.868 121.236 120.570 -0.337 0.000 2.226 555 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 555 I C 2.340 178.290 176.117 -0.278 0.000 1.100 555 I CA 1.375 62.389 61.300 -0.477 0.000 1.374 555 I CB -1.692 35.914 38.000 -0.655 0.000 1.057 555 I HN 0.185 nan 8.210 nan 0.000 0.413 556 A N 0.971 123.647 122.820 -0.240 0.000 1.969 556 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 556 A C 2.443 179.963 177.584 -0.106 0.000 1.169 556 A CA 1.872 53.780 52.037 -0.215 0.000 0.635 556 A CB -0.735 18.043 19.000 -0.370 0.000 0.810 556 A HN 0.559 nan 8.150 nan 0.000 0.445 557 S N -0.871 114.781 115.700 -0.080 0.000 2.515 557 S HA -0.098 4.372 4.470 -0.001 0.000 0.231 557 S C 1.611 176.246 174.600 0.059 0.000 0.987 557 S CA 1.512 59.711 58.200 -0.002 0.000 0.936 557 S CB -1.014 62.179 63.200 -0.012 0.000 0.766 557 S HN 0.482 nan 8.310 nan 0.000 0.528 558 T N 1.121 115.710 114.554 0.059 0.000 2.737 558 T HA -0.160 4.190 4.350 -0.001 0.000 0.269 558 T C 1.259 176.033 174.700 0.124 0.000 1.040 558 T CA 1.718 63.890 62.100 0.120 0.000 1.142 558 T CB -0.680 68.270 68.868 0.137 0.000 0.861 558 T HN 0.662 nan 8.240 nan 0.000 0.456 559 Y N 1.941 122.232 120.300 -0.015 0.000 2.128 559 Y HA -0.099 4.451 4.550 -0.000 0.000 0.284 559 Y C 2.540 178.444 175.900 0.006 0.000 1.154 559 Y CA 1.449 59.538 58.100 -0.019 0.000 1.149 559 Y CB -0.808 37.629 38.460 -0.039 0.000 0.976 559 Y HN 0.182 nan 8.280 nan 0.000 0.505 560 G N -0.718 108.158 108.800 0.125 0.000 2.408 560 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 560 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 560 G C 1.645 176.550 174.900 0.008 0.000 1.150 560 G CA 1.277 46.402 45.100 0.043 0.000 0.776 560 G HN 0.374 nan 8.290 nan 0.000 0.542 561 V N 0.923 120.871 119.914 0.057 0.000 2.343 561 V HA -0.101 4.018 4.120 -0.001 0.000 0.247 561 V C 2.875 179.033 176.094 0.107 0.000 1.051 561 V CA 1.338 63.698 62.300 0.100 0.000 1.036 561 V CB -0.424 31.496 31.823 0.162 0.000 0.654 561 V HN 0.326 nan 8.190 nan 0.000 0.451 562 L N -0.810 120.456 121.223 0.072 0.000 2.141 562 L HA -0.093 4.246 4.340 -0.001 0.000 0.209 562 L C 2.165 179.032 176.870 -0.005 0.000 1.094 562 L CA 1.283 56.170 54.840 0.078 0.000 0.763 562 L CB -0.324 41.760 42.059 0.041 0.000 0.908 562 L HN 0.294 nan 8.230 nan 0.000 0.437 563 L N -0.506 120.643 121.223 -0.122 0.000 2.599 563 L HA 0.007 4.347 4.340 -0.001 0.000 0.230 563 L C 0.648 177.485 176.870 -0.055 0.000 1.141 563 L CA 0.045 54.805 54.840 -0.133 0.000 0.877 563 L CB -0.265 41.630 42.059 -0.272 0.000 1.009 563 L HN 0.418 nan 8.230 nan 0.000 0.447 564 N N 0.611 119.302 118.700 -0.016 0.000 2.776 564 N HA -0.215 4.525 4.740 -0.001 0.000 0.250 564 N C -0.438 175.071 175.510 -0.002 0.000 1.112 564 N CA 0.698 53.751 53.050 0.004 0.000 0.733 564 N CB -0.974 37.515 38.487 0.003 0.000 1.097 564 N HN 0.280 nan 8.380 nan 0.000 0.558 565 D N -1.177 119.220 120.400 -0.005 0.000 2.363 565 D HA 0.376 5.016 4.640 -0.001 0.000 0.258 565 D C -1.855 174.459 176.300 0.024 0.000 1.259 565 D CA -1.765 52.239 54.000 0.008 0.000 0.921 565 D CB 1.124 41.928 40.800 0.007 0.000 1.201 565 D HN 0.012 nan 8.370 nan 0.000 0.524 566 P HA -0.161 nan 4.420 nan 0.000 0.217 566 P C 1.105 178.426 177.300 0.036 0.000 1.148 566 P CA 1.175 64.295 63.100 0.034 0.000 0.828 566 P CB 0.165 31.881 31.700 0.027 0.000 0.783 567 Q N -1.490 118.328 119.800 0.031 0.000 2.360 567 Q HA 0.081 4.420 4.340 -0.001 0.000 0.202 567 Q C 0.418 176.443 176.000 0.043 0.000 0.915 567 Q CA -0.166 55.655 55.803 0.029 0.000 0.943 567 Q CB -0.370 28.380 28.738 0.021 0.000 1.064 567 Q HN 0.149 nan 8.270 nan 0.000 0.511 568 L N 2.249 123.510 121.223 0.065 0.000 2.380 568 L HA 0.260 4.600 4.340 -0.001 0.000 0.273 568 L C -0.630 176.324 176.870 0.139 0.000 1.138 568 L CA 0.388 55.289 54.840 0.102 0.000 0.832 568 L CB 0.810 42.941 42.059 0.120 0.000 1.124 568 L HN 0.011 nan 8.230 nan 0.000 0.454 569 K N 4.515 124.977 120.400 0.103 0.000 2.295 569 K HA 0.527 4.847 4.320 -0.001 0.000 0.239 569 K C -0.849 175.701 176.600 -0.084 0.000 0.991 569 K CA -0.965 55.335 56.287 0.021 0.000 0.845 569 K CB 1.629 34.120 32.500 -0.014 0.000 1.197 569 K HN 0.490 nan 8.250 nan 0.000 0.441 570 I N 4.142 124.532 120.570 -0.300 0.000 2.517 570 I HA 0.069 4.239 4.170 -0.001 0.000 0.285 570 I C -1.941 174.062 176.117 -0.191 0.000 1.106 570 I CA -1.820 59.120 61.300 -0.601 0.000 1.402 570 I CB 0.310 38.021 38.000 -0.483 0.000 1.399 570 I HN 0.211 nan 8.210 nan 0.000 0.535 571 P HA 0.124 nan 4.420 nan 0.000 0.271 571 P C -0.595 176.629 177.300 -0.127 0.000 1.233 571 P CA 0.089 63.138 63.100 -0.085 0.000 0.764 571 P CB 0.963 32.634 31.700 -0.048 0.000 0.825 572 V N 0.557 120.409 119.914 -0.104 0.000 3.182 572 V HA 0.707 4.826 4.120 -0.001 0.000 0.308 572 V C -0.252 175.781 176.094 -0.102 0.000 1.240 572 V CA -0.958 61.223 62.300 -0.199 0.000 1.063 572 V CB 1.758 33.396 31.823 -0.308 0.000 1.076 572 V HN 0.377 nan 8.190 nan 0.000 0.446 573 S N -0.290 115.363 115.700 -0.079 0.000 2.690 573 S HA 0.477 4.947 4.470 -0.001 0.000 0.291 573 S C 0.985 175.593 174.600 0.012 0.000 1.138 573 S CA -0.058 58.132 58.200 -0.016 0.000 1.013 573 S CB 1.743 64.942 63.200 -0.002 0.000 1.053 573 S HN 0.915 nan 8.310 nan 0.000 0.539 574 R N 0.906 121.407 120.500 0.003 0.000 2.096 574 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 574 R C 2.740 179.035 176.300 -0.010 0.000 1.127 574 R CA 1.935 58.032 56.100 -0.005 0.000 0.968 574 R CB -1.583 28.713 30.300 -0.006 0.000 0.861 574 R HN 0.752 nan 8.270 nan 0.000 0.440 575 R N -0.502 120.001 120.500 0.005 0.000 2.096 575 R HA -0.026 4.314 4.340 -0.001 0.000 0.235 575 R C 2.145 178.443 176.300 -0.003 0.000 1.127 575 R CA 2.001 58.100 56.100 -0.002 0.000 0.968 575 R CB -1.488 28.818 30.300 0.011 0.000 0.861 575 R HN 0.689 nan 8.270 nan 0.000 0.440 576 F N 0.148 120.025 119.950 -0.122 0.000 2.206 576 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 576 F C 1.987 177.660 175.800 -0.212 0.000 1.090 576 F CA 1.187 59.089 58.000 -0.164 0.000 1.323 576 F CB -0.170 38.710 39.000 -0.200 0.000 1.028 576 F HN 0.147 nan 8.300 nan 0.000 0.492 577 L N 0.579 121.720 121.223 -0.136 0.000 2.131 577 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 577 L C 1.574 178.320 176.870 -0.206 0.000 1.092 577 L CA 1.894 56.601 54.840 -0.222 0.000 0.759 577 L CB -0.851 41.143 42.059 -0.108 0.000 0.903 577 L HN 0.031 nan 8.230 nan 0.000 0.435 578 D N -1.578 118.727 120.400 -0.157 0.000 2.224 578 D HA -0.127 4.513 4.640 -0.001 0.000 0.205 578 D C 2.238 178.439 176.300 -0.165 0.000 0.965 578 D CA 0.587 54.512 54.000 -0.126 0.000 0.852 578 D CB 0.156 40.907 40.800 -0.082 0.000 0.947 578 D HN 0.052 nan 8.370 nan 0.000 0.494 579 K N -0.145 120.106 120.400 -0.249 0.000 2.097 579 K HA -0.030 4.290 4.320 -0.001 0.000 0.205 579 K C 1.882 178.311 176.600 -0.285 0.000 1.050 579 K CA 0.430 56.554 56.287 -0.272 0.000 0.938 579 K CB -0.512 31.776 32.500 -0.354 0.000 0.718 579 K HN 0.155 nan 8.250 nan 0.000 0.442 580 L N -0.328 120.673 121.223 -0.371 0.000 2.376 580 L HA 0.226 4.566 4.340 -0.001 0.000 0.219 580 L C 1.694 178.482 176.870 -0.136 0.000 1.133 580 L CA 1.594 56.276 54.840 -0.265 0.000 0.816 580 L CB -1.252 40.634 42.059 -0.289 0.000 0.933 580 L HN 0.545 nan 8.230 nan 0.000 0.449 581 G N -0.354 108.372 108.800 -0.124 0.000 2.182 581 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 581 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 581 G C 0.574 175.450 174.900 -0.041 0.000 1.042 581 G CA 0.452 45.509 45.100 -0.072 0.000 0.775 581 G HN 0.379 nan 8.290 nan 0.000 0.501 582 L N 0.620 121.821 121.223 -0.037 0.000 3.229 582 L HA 0.204 4.544 4.340 -0.001 0.000 0.286 582 L C 2.341 179.218 176.870 0.012 0.000 1.239 582 L CA 0.667 55.511 54.840 0.007 0.000 1.035 582 L CB 0.466 42.560 42.059 0.058 0.000 1.408 582 L HN 0.378 nan 8.230 nan 0.000 0.593 583 S N 0.110 115.802 115.700 -0.013 0.000 2.419 583 S HA -0.112 4.358 4.470 -0.001 0.000 0.233 583 S C 1.720 176.323 174.600 0.006 0.000 1.016 583 S CA 0.737 58.933 58.200 -0.006 0.000 0.974 583 S CB -0.091 63.096 63.200 -0.022 0.000 0.786 583 S HN 0.488 nan 8.310 nan 0.000 0.492 584 R N 0.694 121.197 120.500 0.004 0.000 2.468 584 R HA 0.344 4.684 4.340 -0.001 0.000 0.280 584 R C 0.037 176.345 176.300 0.013 0.000 0.963 584 R CA -0.012 56.092 56.100 0.007 0.000 1.083 584 R CB 0.487 30.787 30.300 0.001 0.000 1.200 584 R HN 0.316 nan 8.270 nan 0.000 0.541 585 S N 1.534 117.247 115.700 0.021 0.000 2.480 585 S HA 0.259 4.729 4.470 -0.001 0.000 0.286 585 S C -1.547 173.071 174.600 0.031 0.000 1.180 585 S CA -1.888 56.327 58.200 0.025 0.000 1.075 585 S CB 1.176 64.394 63.200 0.031 0.000 0.996 585 S HN -0.011 nan 8.310 nan 0.000 0.487 586 P HA -0.007 nan 4.420 nan 0.000 0.221 586 P C 1.385 178.696 177.300 0.018 0.000 1.150 586 P CA 0.870 63.981 63.100 0.019 0.000 0.800 586 P CB -0.007 31.700 31.700 0.012 0.000 0.787 587 I N 0.031 120.612 120.570 0.018 0.000 2.286 587 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 587 I C 2.598 178.727 176.117 0.019 0.000 1.115 587 I CA 1.782 63.087 61.300 0.008 0.000 1.392 587 I CB -1.188 36.819 38.000 0.012 0.000 1.065 587 I HN 0.003 nan 8.210 nan 0.000 0.418 588 G N 0.566 109.411 108.800 0.074 0.000 2.421 588 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 588 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 588 G C 1.706 176.702 174.900 0.161 0.000 1.143 588 G CA 0.443 45.648 45.100 0.176 0.000 0.784 588 G HN 0.308 nan 8.290 nan 0.000 0.541 589 K N 0.511 120.961 120.400 0.082 0.000 2.148 589 K HA 0.106 4.426 4.320 -0.001 0.000 0.204 589 K C 2.652 179.266 176.600 0.022 0.000 1.050 589 K CA 1.104 57.427 56.287 0.060 0.000 0.942 589 K CB -0.210 32.312 32.500 0.037 0.000 0.724 589 K HN 0.204 nan 8.250 nan 0.000 0.446 590 A N 0.510 123.322 122.820 -0.013 0.000 2.014 590 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 590 A C 1.935 179.442 177.584 -0.129 0.000 1.163 590 A CA 1.098 53.103 52.037 -0.054 0.000 0.652 590 A CB -0.241 18.727 19.000 -0.053 0.000 0.808 590 A HN 0.302 nan 8.150 nan 0.000 0.449 591 M N -2.019 117.442 119.600 -0.232 0.000 2.325 591 M HA 0.231 4.710 4.480 -0.001 0.000 0.265 591 M C -0.495 175.410 176.300 -0.659 0.000 1.094 591 M CA 0.692 55.655 55.300 -0.562 0.000 1.161 591 M CB 0.200 32.225 32.600 -0.959 0.000 1.358 591 M HN 0.300 nan 8.290 nan 0.000 0.446 592 F N -0.197 119.733 119.950 -0.033 0.000 2.561 592 F HA 0.449 4.976 4.527 -0.001 0.000 0.321 592 F C -0.108 175.669 175.800 -0.037 0.000 1.065 592 F CA -1.368 56.602 58.000 -0.050 0.000 0.934 592 F CB 1.125 40.116 39.000 -0.015 0.000 1.215 592 F HN -0.155 nan 8.300 nan 0.000 0.471 593 E N 1.909 122.200 120.200 0.150 0.000 2.199 593 E HA 0.490 4.839 4.350 -0.001 0.000 0.269 593 E C -1.192 175.446 176.600 0.063 0.000 0.899 593 E CA -0.609 55.840 56.400 0.082 0.000 0.772 593 E CB 1.316 31.042 29.700 0.044 0.000 1.155 593 E HN 0.589 nan 8.360 nan 0.000 0.408 594 I N 4.751 125.348 120.570 0.046 0.000 2.347 594 I HA 0.141 4.311 4.170 -0.001 0.000 0.294 594 I C 0.674 176.796 176.117 0.009 0.000 1.090 594 I CA 0.123 61.435 61.300 0.020 0.000 1.314 594 I CB 0.363 38.375 38.000 0.019 0.000 1.423 594 I HN 0.394 nan 8.210 nan 0.000 0.503 595 R N 4.424 124.921 120.500 -0.005 0.000 2.935 595 R HA 0.233 4.572 4.340 -0.001 0.000 0.354 595 R C 0.064 176.357 176.300 -0.012 0.000 1.206 595 R CA 0.100 56.197 56.100 -0.005 0.000 1.082 595 R CB -0.146 30.150 30.300 -0.006 0.000 1.431 595 R HN 0.758 nan 8.270 nan 0.000 0.582 596 D N 0.000 120.394 120.400 -0.010 0.000 6.856 596 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 596 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 596 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 596 D HN 0.000 nan 8.370 nan 0.000 0.683