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 3gwb_1_A DATA FIRST_RESID 12 DATA SEQUENCE LNVQTWSTAE GAKVLFVEAR ELPXFDLRLI FAAGSSQDGN APGVALLTNA DATA SEQUENCE XLNEGVAGKD VGAIAQGFEG LGADFGNGAY KDXAVASLRS LSAVDKREPA DATA SEQUENCE LKLFAEVVGK PTFPADSLAR IKNQXLAGFE YQKQNPGKLA SLELXKRLYG DATA SEQUENCE THPYAHASDG DAKSIPPITL AQLKAFHAKA YAAGNVVIAL VGDLSRSDAE DATA SEQUENCE AIAAQVSAAL PKGPALAKIE QPAEPKASIG HIEFPSSQTS LXLAQLGIDR DATA SEQUENCE DDPDYAAVSL GNQILGGGGF GTRLXSEVRE KRGLTYGVYS GFTPXQARGP DATA SEQUENCE FXINLQTRAE XSEGTLKLVQ DVFAEYLKNG PTQKELDDAK RELAGSXXXS DATA SEQUENCE TASNADIVGQ LGAXGFYNLP LSYLEDFXRQ SQELTVEQVK AAXNKHLNVD DATA SEQUENCE KXVIVSAGPT VAQKP 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.848 176.870 -0.037 0.000 1.165 12 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 12 L CB 0.000 42.045 42.059 -0.022 0.000 0.961 13 N N 2.858 121.548 118.700 -0.016 0.000 2.681 13 N HA -0.164 4.582 4.740 0.009 0.000 0.259 13 N C -1.113 174.383 175.510 -0.024 0.000 1.066 13 N CA 0.930 53.974 53.050 -0.010 0.000 0.717 13 N CB -0.574 37.905 38.487 -0.013 0.000 0.885 13 N HN 0.314 nan 8.380 nan 0.000 0.547 14 V N 1.944 121.855 119.914 -0.005 0.000 2.521 14 V HA 0.110 4.236 4.120 0.009 0.000 0.286 14 V C 0.967 177.097 176.094 0.059 0.000 1.034 14 V CA 0.236 62.534 62.300 -0.002 0.000 1.045 14 V CB 1.169 32.999 31.823 0.012 0.000 0.974 14 V HN 0.379 nan 8.190 nan 0.000 0.480 15 Q N 2.416 122.287 119.800 0.119 0.000 2.266 15 Q HA 0.684 5.029 4.340 0.009 0.000 0.261 15 Q C -0.309 175.845 176.000 0.256 0.000 0.985 15 Q CA -0.450 55.514 55.803 0.270 0.000 0.873 15 Q CB 2.356 31.383 28.738 0.483 0.000 1.306 15 Q HN 0.769 nan 8.270 nan 0.000 0.447 16 T N 1.107 115.838 114.554 0.296 0.000 2.900 16 T HA 0.756 5.111 4.350 0.009 0.000 0.303 16 T C -2.129 172.787 174.700 0.361 0.000 1.142 16 T CA -0.446 61.728 62.100 0.125 0.000 1.007 16 T CB 0.884 69.766 68.868 0.022 0.000 1.156 16 T HN 0.707 nan 8.240 nan 0.000 0.490 17 W N 0.690 122.005 121.300 0.025 0.000 2.882 17 W HA 0.744 5.409 4.660 0.009 0.000 0.382 17 W C -1.761 174.758 176.519 -0.000 0.000 1.143 17 W CA -0.865 56.486 57.345 0.010 0.000 1.155 17 W CB 0.183 29.647 29.460 0.007 0.000 1.466 17 W HN 0.589 nan 8.180 nan 0.000 0.570 18 S N 0.540 116.380 115.700 0.233 0.000 2.566 18 S HA 0.728 5.204 4.470 0.009 0.000 0.298 18 S C -0.147 174.579 174.600 0.209 0.000 1.083 18 S CA -0.301 57.956 58.200 0.094 0.000 0.978 18 S CB 1.741 64.973 63.200 0.053 0.000 1.073 18 S HN 0.645 nan 8.310 nan 0.000 0.491 19 T N -0.798 113.826 114.554 0.116 0.000 2.862 19 T HA 0.613 4.968 4.350 0.009 0.000 0.276 19 T C 1.335 176.084 174.700 0.082 0.000 0.974 19 T CA -0.259 61.921 62.100 0.132 0.000 0.966 19 T CB 0.709 69.632 68.868 0.092 0.000 1.072 19 T HN 0.571 nan 8.240 nan 0.000 0.538 20 A N -0.102 122.760 122.820 0.069 0.000 2.125 20 A HA 0.013 4.339 4.320 0.009 0.000 0.219 20 A C 1.848 179.453 177.584 0.035 0.000 1.156 20 A CA 1.171 53.236 52.037 0.046 0.000 0.671 20 A CB -0.883 18.140 19.000 0.039 0.000 0.794 20 A HN 0.846 nan 8.150 nan 0.000 0.459 21 E N -1.538 118.683 120.200 0.035 0.000 2.479 21 E HA 0.323 4.678 4.350 0.009 0.000 0.193 21 E C 1.158 177.765 176.600 0.012 0.000 1.049 21 E CA 0.695 57.110 56.400 0.025 0.000 0.870 21 E CB 0.045 29.764 29.700 0.031 0.000 0.944 21 E HN 0.688 nan 8.360 nan 0.000 0.492 22 G N -0.007 108.799 108.800 0.011 0.000 2.141 22 G HA2 -0.258 3.707 3.960 0.009 0.000 0.242 22 G HA3 -0.258 3.707 3.960 0.009 0.000 0.242 22 G C 0.384 175.267 174.900 -0.029 0.000 0.982 22 G CA -0.030 45.067 45.100 -0.005 0.000 0.662 22 G HN 0.500 nan 8.290 nan 0.000 0.527 23 A N 0.176 122.978 122.820 -0.030 0.000 2.401 23 A HA 0.637 4.963 4.320 0.009 0.000 0.259 23 A C 0.595 178.117 177.584 -0.104 0.000 1.103 23 A CA 0.096 52.090 52.037 -0.071 0.000 0.789 23 A CB 0.373 19.334 19.000 -0.066 0.000 1.035 23 A HN 0.425 nan 8.150 nan 0.000 0.491 24 K N 1.560 121.877 120.400 -0.139 0.000 2.297 24 K HA 0.447 4.773 4.320 0.009 0.000 0.286 24 K C -0.972 175.473 176.600 -0.259 0.000 1.053 24 K CA -0.264 55.920 56.287 -0.173 0.000 0.940 24 K CB 1.259 33.669 32.500 -0.150 0.000 1.019 24 K HN 0.384 nan 8.250 nan 0.000 0.475 25 V N 4.883 124.544 119.914 -0.420 0.000 2.459 25 V HA 0.392 4.518 4.120 0.009 0.000 0.295 25 V C -0.650 175.056 176.094 -0.647 0.000 1.029 25 V CA -0.995 60.916 62.300 -0.648 0.000 0.874 25 V CB 1.251 32.330 31.823 -1.239 0.000 0.985 25 V HN 0.524 nan 8.190 nan 0.000 0.438 26 L N 5.419 126.392 121.223 -0.417 0.000 2.385 26 L HA 0.685 5.030 4.340 0.009 0.000 0.273 26 L C -0.901 175.918 176.870 -0.085 0.000 0.990 26 L CA -0.107 54.592 54.840 -0.235 0.000 0.821 26 L CB 1.839 43.824 42.059 -0.124 0.000 1.279 26 L HN 0.634 nan 8.230 nan 0.000 0.412 27 F N 3.458 123.312 119.950 -0.160 0.000 2.591 27 F HA 0.830 5.364 4.527 0.011 0.000 0.309 27 F C -1.514 174.316 175.800 0.049 0.000 1.098 27 F CA -0.863 57.124 58.000 -0.022 0.000 0.937 27 F CB 1.794 40.858 39.000 0.106 0.000 1.250 27 F HN 0.092 nan 8.300 nan 0.000 0.447 28 V N 5.091 124.512 119.914 -0.822 0.000 2.525 28 V HA 0.299 4.425 4.120 0.009 0.000 0.299 28 V C -0.510 174.955 176.094 -1.048 0.000 1.034 28 V CA -0.844 60.995 62.300 -0.768 0.000 0.863 28 V CB 1.561 33.205 31.823 -0.298 0.000 0.999 28 V HN 0.809 nan 8.190 nan 0.000 0.423 29 E N 3.349 122.976 120.200 -0.955 0.000 2.289 29 E HA 0.630 4.985 4.350 0.009 0.000 0.278 29 E C -0.311 176.192 176.600 -0.162 0.000 1.032 29 E CA -0.263 55.889 56.400 -0.413 0.000 0.854 29 E CB 1.180 30.821 29.700 -0.098 0.000 1.046 29 E HN 0.866 nan 8.360 nan 0.000 0.409 30 A N 5.469 128.265 122.820 -0.040 0.000 2.530 30 A HA 0.286 4.611 4.320 0.009 0.000 0.279 30 A C -0.122 177.485 177.584 0.039 0.000 1.109 30 A CA -0.723 51.309 52.037 -0.008 0.000 0.763 30 A CB 0.933 19.928 19.000 -0.009 0.000 1.257 30 A HN 0.641 nan 8.150 nan 0.000 0.424 31 R N 1.595 122.116 120.500 0.035 0.000 2.317 31 R HA 0.002 4.347 4.340 0.009 0.000 0.208 31 R C 1.330 177.653 176.300 0.038 0.000 0.914 31 R CA 0.615 56.743 56.100 0.047 0.000 1.060 31 R CB 0.190 30.515 30.300 0.042 0.000 1.015 31 R HN 0.916 nan 8.270 nan 0.000 0.498 32 E N 1.009 121.227 120.200 0.029 0.000 2.085 32 E HA -0.149 4.207 4.350 0.009 0.000 0.194 32 E C 0.470 177.087 176.600 0.027 0.000 0.994 32 E CA 1.000 57.414 56.400 0.023 0.000 0.801 32 E CB -0.223 29.487 29.700 0.015 0.000 0.743 32 E HN 0.221 nan 8.360 nan 0.000 0.453 33 L N 2.313 123.556 121.223 0.035 0.000 2.334 33 L HA 0.438 4.784 4.340 0.009 0.000 0.273 33 L C -2.092 174.811 176.870 0.055 0.000 1.013 33 L CA -2.476 52.386 54.840 0.036 0.000 0.816 33 L CB 1.876 43.951 42.059 0.026 0.000 1.278 33 L HN -0.028 nan 8.230 nan 0.000 0.431 37 D N 2.320 122.800 120.400 0.133 0.000 2.502 37 D HA 0.563 5.209 4.640 0.009 0.000 0.249 37 D C -1.500 174.889 176.300 0.149 0.000 1.092 37 D CA -0.132 53.862 54.000 -0.010 0.000 0.839 37 D CB 2.365 43.152 40.800 -0.021 0.000 1.264 37 D HN 0.753 nan 8.370 nan 0.000 0.511 38 L N 2.188 123.429 121.223 0.029 0.000 2.333 38 L HA 0.581 4.926 4.340 0.009 0.000 0.280 38 L C -0.922 175.921 176.870 -0.045 0.000 1.004 38 L CA -0.398 54.474 54.840 0.053 0.000 0.820 38 L CB 1.225 43.311 42.059 0.046 0.000 1.247 38 L HN 0.337 nan 8.230 nan 0.000 0.416 39 R N 4.460 124.965 120.500 0.010 0.000 2.575 39 R HA 0.702 5.047 4.340 0.009 0.000 0.293 39 R C -1.951 174.366 176.300 0.028 0.000 0.983 39 R CA -0.755 55.353 56.100 0.014 0.000 0.887 39 R CB 1.348 31.637 30.300 -0.018 0.000 1.184 39 R HN 0.598 nan 8.270 nan 0.000 0.445 40 L N 5.574 126.846 121.223 0.082 0.000 2.305 40 L HA 0.483 4.828 4.340 0.009 0.000 0.284 40 L C -0.915 175.880 176.870 -0.124 0.000 1.013 40 L CA -0.520 54.291 54.840 -0.049 0.000 0.819 40 L CB 1.671 43.781 42.059 0.086 0.000 1.227 40 L HN 0.548 nan 8.230 nan 0.000 0.417 41 I N 4.336 124.737 120.570 -0.282 0.000 2.355 41 I HA 0.426 4.602 4.170 0.009 0.000 0.288 41 I C -0.496 175.439 176.117 -0.304 0.000 0.999 41 I CA -0.148 61.023 61.300 -0.214 0.000 1.163 41 I CB 0.702 38.579 38.000 -0.204 0.000 1.316 41 I HN 0.212 nan 8.210 nan 0.000 0.454 42 F N 3.679 123.554 119.950 -0.126 0.000 2.458 42 F HA 0.657 5.189 4.527 0.009 0.000 0.330 42 F C 0.823 176.609 175.800 -0.023 0.000 1.082 42 F CA -0.999 56.913 58.000 -0.148 0.000 0.995 42 F CB 1.580 40.290 39.000 -0.484 0.000 1.170 42 F HN 0.470 nan 8.300 nan 0.000 0.478 43 A N 2.216 125.219 122.820 0.304 0.000 3.063 43 A HA 0.556 4.881 4.320 0.009 0.000 0.263 43 A C 0.451 178.128 177.584 0.155 0.000 1.736 43 A CA 0.191 52.440 52.037 0.354 0.000 1.408 43 A CB -1.147 17.987 19.000 0.222 0.000 1.108 43 A HN 0.807 nan 8.150 nan 0.000 0.621 44 A N 0.858 123.745 122.820 0.113 0.000 2.795 44 A HA 0.599 4.924 4.320 0.009 0.000 0.282 44 A C 0.828 178.567 177.584 0.259 0.000 0.964 44 A CA 0.278 52.393 52.037 0.130 0.000 1.045 44 A CB -0.332 18.553 19.000 -0.192 0.000 1.174 44 A HN 0.912 nan 8.150 nan 0.000 0.493 45 G N -0.463 108.466 108.800 0.215 0.000 2.543 45 G HA2 0.388 4.354 3.960 0.009 0.000 0.290 45 G HA3 0.388 4.354 3.960 0.009 0.000 0.290 45 G C 1.219 176.228 174.900 0.181 0.000 1.310 45 G CA 0.450 45.650 45.100 0.165 0.000 1.025 45 G HN 0.769 nan 8.290 nan 0.000 0.502 46 S N -0.972 114.796 115.700 0.115 0.000 2.442 46 S HA -0.187 4.289 4.470 0.009 0.000 0.236 46 S C 2.268 176.994 174.600 0.209 0.000 1.007 46 S CA 1.658 59.933 58.200 0.124 0.000 0.965 46 S CB -0.552 62.661 63.200 0.021 0.000 0.773 46 S HN 0.962 nan 8.310 nan 0.000 0.504 47 S N 0.837 116.663 115.700 0.210 0.000 2.500 47 S HA -0.016 4.459 4.470 0.009 0.000 0.239 47 S C 1.568 176.277 174.600 0.181 0.000 0.989 47 S CA 0.446 58.776 58.200 0.217 0.000 0.951 47 S CB -0.362 63.008 63.200 0.285 0.000 0.759 47 S HN 0.481 nan 8.310 nan 0.000 0.523 48 Q N 0.631 120.567 119.800 0.227 0.000 2.282 48 Q HA 0.200 4.545 4.340 0.009 0.000 0.206 48 Q C 0.637 176.786 176.000 0.248 0.000 0.878 48 Q CA 0.133 56.092 55.803 0.259 0.000 0.944 48 Q CB -0.126 28.842 28.738 0.383 0.000 1.100 48 Q HN 0.497 nan 8.270 nan 0.000 0.509 49 D N 0.879 121.365 120.400 0.144 0.000 2.133 49 D HA -0.128 4.517 4.640 0.009 0.000 0.195 49 D C 1.349 177.639 176.300 -0.017 0.000 0.997 49 D CA 1.589 55.589 54.000 -0.000 0.000 0.840 49 D CB 0.058 40.858 40.800 0.000 0.000 0.947 49 D HN 0.370 nan 8.370 nan 0.000 0.452 50 G N 1.204 110.003 108.800 -0.001 0.000 2.561 50 G HA2 -0.380 3.586 3.960 0.009 0.000 0.289 50 G HA3 -0.380 3.586 3.960 0.009 0.000 0.289 50 G C 0.553 175.403 174.900 -0.083 0.000 1.169 50 G CA 0.544 45.631 45.100 -0.022 0.000 0.980 50 G HN 0.423 nan 8.290 nan 0.000 0.550 51 N N 2.011 120.673 118.700 -0.063 0.000 2.383 51 N HA 0.412 5.158 4.740 0.009 0.000 0.192 51 N C 0.729 176.181 175.510 -0.095 0.000 1.141 51 N CA 1.250 54.253 53.050 -0.078 0.000 0.851 51 N CB 0.416 38.874 38.487 -0.048 0.000 0.976 51 N HN 1.533 nan 8.380 nan 0.000 0.465 52 A N 1.056 123.809 122.820 -0.110 0.000 3.204 52 A HA 0.450 4.775 4.320 0.009 0.000 0.327 52 A C -2.640 174.858 177.584 -0.144 0.000 0.998 52 A CA -1.362 50.605 52.037 -0.116 0.000 0.891 52 A CB 0.360 19.299 19.000 -0.102 0.000 1.061 52 A HN -0.002 nan 8.150 nan 0.000 0.478 53 P HA 0.164 nan 4.420 nan 0.000 0.259 53 P C 1.245 178.524 177.300 -0.035 0.000 1.163 53 P CA 2.499 65.498 63.100 -0.168 0.000 0.760 53 P CB 0.596 32.169 31.700 -0.212 0.000 0.762 54 G N 1.898 110.714 108.800 0.027 0.000 2.195 54 G HA2 -0.309 3.657 3.960 0.009 0.000 0.246 54 G HA3 -0.309 3.657 3.960 0.009 0.000 0.246 54 G C 0.998 175.845 174.900 -0.089 0.000 0.984 54 G CA 0.134 45.245 45.100 0.018 0.000 0.633 54 G HN 0.521 nan 8.290 nan 0.000 0.525 55 V N 1.022 120.820 119.914 -0.194 0.000 2.515 55 V HA 0.185 4.311 4.120 0.009 0.000 0.250 55 V C 2.980 178.771 176.094 -0.505 0.000 1.058 55 V CA 2.955 65.057 62.300 -0.330 0.000 1.064 55 V CB -0.513 31.072 31.823 -0.397 0.000 0.675 55 V HN 1.183 nan 8.190 nan 0.000 0.461 56 A N -0.470 122.003 122.820 -0.580 0.000 1.877 56 A HA -0.171 4.155 4.320 0.009 0.000 0.216 56 A C 2.175 179.711 177.584 -0.079 0.000 1.186 56 A CA 2.136 53.906 52.037 -0.446 0.000 0.620 56 A CB -0.663 18.244 19.000 -0.155 0.000 0.822 56 A HN 0.558 nan 8.150 nan 0.000 0.443 57 L N -1.159 120.021 121.223 -0.072 0.000 2.093 57 L HA -0.109 4.237 4.340 0.009 0.000 0.208 57 L C 2.368 179.227 176.870 -0.017 0.000 1.085 57 L CA 1.125 55.944 54.840 -0.036 0.000 0.755 57 L CB -0.181 41.855 42.059 -0.038 0.000 0.904 57 L HN 0.408 nan 8.230 nan 0.000 0.435 58 L N -0.924 120.275 121.223 -0.040 0.000 2.056 58 L HA -0.181 4.164 4.340 0.009 0.000 0.207 58 L C 2.381 179.261 176.870 0.017 0.000 1.078 58 L CA 2.198 57.025 54.840 -0.023 0.000 0.749 58 L CB -0.862 41.166 42.059 -0.053 0.000 0.901 58 L HN 0.231 nan 8.230 nan 0.000 0.433 59 T N -0.407 114.155 114.554 0.013 0.000 2.708 59 T HA -0.191 4.165 4.350 0.009 0.000 0.266 59 T C 1.822 176.617 174.700 0.159 0.000 1.037 59 T CA 1.541 63.711 62.100 0.116 0.000 1.146 59 T CB -0.427 68.587 68.868 0.243 0.000 0.865 59 T HN 0.446 nan 8.240 nan 0.000 0.435 60 N N 1.435 120.234 118.700 0.164 0.000 2.223 60 N HA -0.040 4.706 4.740 0.009 0.000 0.185 60 N C 0.897 176.478 175.510 0.119 0.000 1.016 60 N CA 0.720 53.871 53.050 0.169 0.000 0.863 60 N CB -0.096 38.499 38.487 0.179 0.000 0.983 60 N HN 0.401 nan 8.380 nan 0.000 0.429 64 N N 0.238 118.843 118.700 -0.157 0.000 2.322 64 N HA -0.011 4.734 4.740 0.009 0.000 0.216 64 N C 0.673 176.096 175.510 -0.145 0.000 1.144 64 N CA 0.325 53.221 53.050 -0.257 0.000 0.830 64 N CB 0.208 38.446 38.487 -0.414 0.000 1.034 64 N HN 0.335 nan 8.380 nan 0.000 0.484 65 E N 0.113 120.237 120.200 -0.127 0.000 2.478 65 E HA 0.198 4.553 4.350 0.009 0.000 0.194 65 E C 0.337 176.864 176.600 -0.121 0.000 1.045 65 E CA 0.252 56.599 56.400 -0.088 0.000 0.868 65 E CB 0.454 30.127 29.700 -0.045 0.000 0.885 65 E HN 0.581 nan 8.360 nan 0.000 0.505 66 G N -0.006 108.683 108.800 -0.186 0.000 2.402 66 G HA2 0.343 4.308 3.960 0.009 0.000 0.301 66 G HA3 0.343 4.308 3.960 0.009 0.000 0.301 66 G C -0.963 173.793 174.900 -0.241 0.000 1.615 66 G CA -0.246 44.743 45.100 -0.185 0.000 0.889 66 G HN 0.076 nan 8.290 nan 0.000 0.647 67 V N -1.277 118.518 119.914 -0.199 0.000 3.167 67 V HA 0.970 5.095 4.120 0.009 0.000 0.310 67 V C 0.811 176.818 176.094 -0.145 0.000 1.207 67 V CA -0.698 61.484 62.300 -0.198 0.000 1.059 67 V CB 1.247 32.955 31.823 -0.191 0.000 1.079 67 V HN 2.621 nan 8.190 nan 0.000 0.446 68 A N 0.775 123.520 122.820 -0.124 0.000 2.563 68 A HA 0.454 4.780 4.320 0.009 0.000 0.256 68 A C 1.643 179.177 177.584 -0.082 0.000 1.056 68 A CA 1.019 53.002 52.037 -0.091 0.000 0.775 68 A CB -1.298 17.658 19.000 -0.074 0.000 0.973 68 A HN 2.906 nan 8.150 nan 0.000 0.516 69 G N 2.087 110.845 108.800 -0.071 0.000 2.168 69 G HA2 -0.257 3.708 3.960 0.009 0.000 0.263 69 G HA3 -0.257 3.708 3.960 0.009 0.000 0.263 69 G C 0.134 174.991 174.900 -0.072 0.000 0.977 69 G CA 1.026 46.088 45.100 -0.063 0.000 0.659 69 G HN 0.910 nan 8.290 nan 0.000 0.533 70 K N 0.691 121.038 120.400 -0.088 0.000 2.468 70 K HA 0.437 4.763 4.320 0.009 0.000 0.252 70 K C -0.666 175.875 176.600 -0.098 0.000 0.932 70 K CA -0.683 55.547 56.287 -0.096 0.000 0.794 70 K CB 2.006 34.432 32.500 -0.123 0.000 1.241 70 K HN 0.275 nan 8.250 nan 0.000 0.428 71 D N 1.235 121.586 120.400 -0.082 0.000 2.478 71 D HA 0.042 4.688 4.640 0.009 0.000 0.263 71 D C 1.058 177.312 176.300 -0.077 0.000 1.153 71 D CA -0.625 53.332 54.000 -0.073 0.000 1.038 71 D CB 1.120 41.889 40.800 -0.051 0.000 1.120 71 D HN 0.198 nan 8.370 nan 0.000 0.564 72 V N 0.992 120.870 119.914 -0.061 0.000 2.282 72 V HA -0.179 3.947 4.120 0.009 0.000 0.249 72 V C 2.226 178.298 176.094 -0.036 0.000 1.057 72 V CA 3.099 65.369 62.300 -0.049 0.000 1.032 72 V CB -1.025 30.782 31.823 -0.026 0.000 0.645 72 V HN 0.782 nan 8.190 nan 0.000 0.447 73 G N -1.399 107.384 108.800 -0.029 0.000 2.408 73 G HA2 -0.154 3.812 3.960 0.009 0.000 0.217 73 G HA3 -0.154 3.812 3.960 0.009 0.000 0.217 73 G C 1.754 176.633 174.900 -0.035 0.000 1.150 73 G CA 0.996 46.084 45.100 -0.020 0.000 0.776 73 G HN 0.801 nan 8.290 nan 0.000 0.542 74 A N 0.815 123.602 122.820 -0.056 0.000 1.902 74 A HA 0.067 4.393 4.320 0.009 0.000 0.217 74 A C 2.384 179.898 177.584 -0.116 0.000 1.181 74 A CA 1.216 53.207 52.037 -0.077 0.000 0.623 74 A CB -0.334 18.616 19.000 -0.083 0.000 0.818 74 A HN 0.368 nan 8.150 nan 0.000 0.443 75 I N -0.239 120.249 120.570 -0.137 0.000 2.179 75 I HA -0.274 3.902 4.170 0.009 0.000 0.242 75 I C 2.987 179.014 176.117 -0.150 0.000 1.088 75 I CA 1.032 62.198 61.300 -0.223 0.000 1.357 75 I CB -0.377 37.502 38.000 -0.201 0.000 1.051 75 I HN 0.357 nan 8.210 nan 0.000 0.409 76 A N 0.342 123.158 122.820 -0.007 0.000 1.883 76 A HA -0.257 4.068 4.320 0.009 0.000 0.217 76 A C 2.271 179.903 177.584 0.080 0.000 1.186 76 A CA 1.621 53.721 52.037 0.106 0.000 0.624 76 A CB -0.633 18.414 19.000 0.079 0.000 0.822 76 A HN 0.494 nan 8.150 nan 0.000 0.444 77 Q N -0.826 118.980 119.800 0.009 0.000 2.167 77 Q HA -0.084 4.262 4.340 0.009 0.000 0.202 77 Q C 2.207 178.196 176.000 -0.018 0.000 0.970 77 Q CA 0.987 56.793 55.803 0.005 0.000 0.855 77 Q CB -0.414 28.315 28.738 -0.014 0.000 0.911 77 Q HN 0.690 nan 8.270 nan 0.000 0.438 78 G N 0.721 109.460 108.800 -0.102 0.000 2.446 78 G HA2 -0.246 3.720 3.960 0.009 0.000 0.217 78 G HA3 -0.246 3.720 3.960 0.009 0.000 0.217 78 G C 1.028 175.851 174.900 -0.127 0.000 1.168 78 G CA 0.675 45.666 45.100 -0.182 0.000 0.771 78 G HN 0.194 nan 8.290 nan 0.000 0.551 79 F N 0.979 120.937 119.950 0.013 0.000 2.113 79 F HA 0.104 4.637 4.527 0.010 0.000 0.297 79 F C 2.740 178.554 175.800 0.023 0.000 1.103 79 F CA 1.272 59.291 58.000 0.033 0.000 1.248 79 F CB -0.639 38.400 39.000 0.065 0.000 0.999 79 F HN 0.190 nan 8.300 nan 0.000 0.475 80 E N -0.184 120.144 120.200 0.212 0.000 2.097 80 E HA -0.192 4.163 4.350 0.009 0.000 0.196 80 E C 2.506 179.152 176.600 0.076 0.000 1.000 80 E CA 1.104 57.575 56.400 0.118 0.000 0.804 80 E CB -0.676 29.075 29.700 0.085 0.000 0.740 80 E HN 0.452 nan 8.360 nan 0.000 0.454 81 G N 0.331 109.165 108.800 0.056 0.000 2.559 81 G HA2 -0.164 3.801 3.960 0.009 0.000 0.216 81 G HA3 -0.164 3.801 3.960 0.009 0.000 0.216 81 G C 1.311 176.235 174.900 0.040 0.000 1.126 81 G CA 0.298 45.418 45.100 0.034 0.000 0.778 81 G HN 0.117 nan 8.290 nan 0.000 0.543 82 L N -0.417 120.844 121.223 0.064 0.000 2.640 82 L HA 0.310 4.656 4.340 0.009 0.000 0.230 82 L C 1.848 178.755 176.870 0.062 0.000 1.123 82 L CA 0.345 55.225 54.840 0.068 0.000 0.900 82 L CB 0.324 42.440 42.059 0.095 0.000 1.146 82 L HN 0.279 nan 8.230 nan 0.000 0.484 83 G N 0.776 109.611 108.800 0.059 0.000 2.147 83 G HA2 -0.224 3.741 3.960 0.009 0.000 0.244 83 G HA3 -0.224 3.741 3.960 0.009 0.000 0.244 83 G C 0.181 175.091 174.900 0.017 0.000 1.005 83 G CA 0.175 45.295 45.100 0.033 0.000 0.713 83 G HN 0.486 nan 8.290 nan 0.000 0.515 84 A N -0.642 122.212 122.820 0.056 0.000 2.337 84 A HA 0.783 5.109 4.320 0.009 0.000 0.331 84 A C -0.399 177.179 177.584 -0.009 0.000 1.137 84 A CA 0.162 52.204 52.037 0.007 0.000 0.807 84 A CB 1.421 20.465 19.000 0.072 0.000 1.250 84 A HN 0.539 nan 8.150 nan 0.000 0.468 85 D N 0.003 120.329 120.400 -0.123 0.000 2.362 85 D HA 0.543 5.189 4.640 0.009 0.000 0.247 85 D C -1.238 174.918 176.300 -0.241 0.000 1.050 85 D CA -0.194 53.728 54.000 -0.129 0.000 0.839 85 D CB 0.910 41.651 40.800 -0.098 0.000 1.283 85 D HN 0.304 nan 8.370 nan 0.000 0.477 86 F N 2.885 122.587 119.950 -0.414 0.000 2.422 86 F HA 0.745 5.278 4.527 0.010 0.000 0.333 86 F C 0.060 175.768 175.800 -0.152 0.000 1.095 86 F CA -0.230 57.521 58.000 -0.415 0.000 1.038 86 F CB 1.580 40.230 39.000 -0.583 0.000 1.156 86 F HN 0.328 nan 8.300 nan 0.000 0.483 87 G N 3.600 111.835 108.800 -0.942 0.000 2.563 87 G HA2 0.526 4.492 3.960 0.009 0.000 0.302 87 G HA3 0.526 4.492 3.960 0.009 0.000 0.302 87 G C -2.100 172.319 174.900 -0.802 0.000 1.301 87 G CA -1.071 43.643 45.100 -0.644 0.000 0.965 87 G HN 1.034 nan 8.290 nan 0.000 0.480 88 N N -1.170 117.292 118.700 -0.397 0.000 2.710 88 N HA 0.764 5.509 4.740 0.009 0.000 0.257 88 N C -0.569 174.889 175.510 -0.087 0.000 1.327 88 N CA -0.528 52.400 53.050 -0.205 0.000 0.861 88 N CB 2.119 40.554 38.487 -0.088 0.000 1.532 88 N HN 1.069 nan 8.380 nan 0.000 0.499 89 G N -0.948 107.803 108.800 -0.083 0.000 2.596 89 G HA2 0.714 4.680 3.960 0.009 0.000 0.296 89 G HA3 0.714 4.680 3.960 0.009 0.000 0.296 89 G C -1.934 172.669 174.900 -0.495 0.000 1.513 89 G CA -0.333 44.616 45.100 -0.252 0.000 0.851 89 G HN 0.833 nan 8.290 nan 0.000 0.548 90 A N 0.671 123.053 122.820 -0.729 0.000 2.386 90 A HA 0.978 5.304 4.320 0.009 0.000 0.311 90 A C -1.162 175.856 177.584 -0.943 0.000 1.068 90 A CA -0.650 51.023 52.037 -0.607 0.000 0.743 90 A CB 1.248 20.130 19.000 -0.196 0.000 1.258 90 A HN 0.843 nan 8.150 nan 0.000 0.429 91 Y N 0.316 120.609 120.300 -0.011 0.000 3.257 91 Y HA 0.470 5.027 4.550 0.011 0.000 0.292 91 Y C 1.476 177.350 175.900 -0.043 0.000 1.790 91 Y CA -0.871 57.203 58.100 -0.043 0.000 1.007 91 Y CB 0.454 38.870 38.460 -0.074 0.000 1.436 91 Y HN 0.501 nan 8.280 nan 0.000 0.592 92 K N 0.444 120.906 120.400 0.103 0.000 2.021 92 K HA -0.003 4.322 4.320 0.009 0.000 0.205 92 K C -0.187 176.479 176.600 0.111 0.000 1.047 92 K CA 1.410 57.692 56.287 -0.009 0.000 0.943 92 K CB -0.623 31.711 32.500 -0.277 0.000 0.725 92 K HN 0.768 nan 8.250 nan 0.000 0.439 96 V N -1.265 118.740 119.914 0.152 0.000 3.001 96 V HA 1.047 5.173 4.120 0.009 0.000 0.314 96 V C -0.093 176.122 176.094 0.202 0.000 1.099 96 V CA -0.328 62.090 62.300 0.197 0.000 0.989 96 V CB 1.595 33.494 31.823 0.127 0.000 1.040 96 V HN 2.588 nan 8.190 nan 0.000 0.434 97 A N 2.566 125.545 122.820 0.264 0.000 2.408 97 A HA 0.949 5.274 4.320 0.009 0.000 0.295 97 A C -0.309 177.435 177.584 0.267 0.000 1.040 97 A CA 0.070 52.249 52.037 0.236 0.000 0.707 97 A CB 1.565 20.842 19.000 0.462 0.000 1.235 97 A HN 2.138 nan 8.150 nan 0.000 0.418 98 S N 1.147 116.849 115.700 0.003 0.000 2.595 98 S HA 0.868 5.344 4.470 0.009 0.000 0.281 98 S C -1.183 173.250 174.600 -0.278 0.000 1.117 98 S CA -0.707 57.442 58.200 -0.085 0.000 0.873 98 S CB 1.685 64.799 63.200 -0.143 0.000 1.108 98 S HN 1.760 nan 8.310 nan 0.000 0.477 99 L N 1.196 122.147 121.223 -0.453 0.000 2.470 99 L HA 0.688 5.033 4.340 0.009 0.000 0.268 99 L C -0.787 175.816 176.870 -0.444 0.000 0.964 99 L CA -0.449 54.065 54.840 -0.544 0.000 0.839 99 L CB 2.056 43.545 42.059 -0.949 0.000 1.276 99 L HN 0.971 nan 8.230 nan 0.000 0.403 100 R N 3.214 123.486 120.500 -0.380 0.000 2.445 100 R HA 0.847 5.193 4.340 0.009 0.000 0.308 100 R C -1.284 174.760 176.300 -0.425 0.000 0.961 100 R CA -0.146 55.723 56.100 -0.385 0.000 0.862 100 R CB 1.627 31.782 30.300 -0.243 0.000 1.144 100 R HN 0.741 nan 8.270 nan 0.000 0.447 101 S N 3.963 119.278 115.700 -0.641 0.000 2.556 101 S HA 0.422 4.897 4.470 0.009 0.000 0.271 101 S C -0.846 173.533 174.600 -0.368 0.000 1.135 101 S CA -0.831 57.082 58.200 -0.480 0.000 0.858 101 S CB 1.026 63.933 63.200 -0.489 0.000 1.114 101 S HN 0.549 nan 8.310 nan 0.000 0.468 102 L N 3.168 124.320 121.223 -0.118 0.000 2.483 102 L HA 0.199 4.544 4.340 0.009 0.000 0.276 102 L C 1.777 178.720 176.870 0.120 0.000 1.213 102 L CA 0.083 54.921 54.840 -0.003 0.000 0.843 102 L CB 0.932 43.007 42.059 0.026 0.000 1.107 102 L HN 0.975 nan 8.230 nan 0.000 0.487 103 S N 0.882 116.703 115.700 0.201 0.000 2.470 103 S HA 0.073 4.548 4.470 0.009 0.000 0.225 103 S C 0.927 175.638 174.600 0.185 0.000 1.006 103 S CA 0.070 58.458 58.200 0.313 0.000 0.934 103 S CB -0.051 63.307 63.200 0.263 0.000 0.778 103 S HN 0.674 nan 8.310 nan 0.000 0.517 104 A N 2.702 125.596 122.820 0.124 0.000 2.567 104 A HA 0.375 4.700 4.320 0.009 0.000 0.240 104 A C 1.675 179.313 177.584 0.090 0.000 1.053 104 A CA 0.205 52.294 52.037 0.086 0.000 0.755 104 A CB -0.155 18.884 19.000 0.065 0.000 0.978 104 A HN 1.043 nan 8.150 nan 0.000 0.507 105 V N 1.071 121.025 119.914 0.067 0.000 2.380 105 V HA -0.272 3.853 4.120 0.009 0.000 0.251 105 V C 1.821 177.951 176.094 0.060 0.000 1.063 105 V CA 2.480 64.815 62.300 0.059 0.000 1.055 105 V CB -0.911 30.933 31.823 0.035 0.000 0.657 105 V HN 0.935 nan 8.190 nan 0.000 0.455 106 D N -0.550 119.881 120.400 0.051 0.000 2.350 106 D HA -0.161 4.484 4.640 0.009 0.000 0.216 106 D C 1.818 178.150 176.300 0.054 0.000 0.968 106 D CA 1.069 55.096 54.000 0.045 0.000 0.894 106 D CB -0.121 40.700 40.800 0.035 0.000 0.909 106 D HN 0.454 nan 8.370 nan 0.000 0.520 107 K N 0.343 120.785 120.400 0.070 0.000 2.329 107 K HA 0.081 4.406 4.320 0.009 0.000 0.198 107 K C 2.387 179.053 176.600 0.110 0.000 1.085 107 K CA 0.463 56.797 56.287 0.078 0.000 0.961 107 K CB 0.102 32.643 32.500 0.069 0.000 0.971 107 K HN 0.327 nan 8.250 nan 0.000 0.502 108 R N 1.282 121.870 120.500 0.147 0.000 2.119 108 R HA 0.078 4.423 4.340 0.009 0.000 0.222 108 R C 1.614 178.025 176.300 0.184 0.000 1.088 108 R CA 1.114 57.345 56.100 0.219 0.000 0.984 108 R CB -0.222 30.297 30.300 0.365 0.000 0.884 108 R HN 0.077 nan 8.270 nan 0.000 0.447 109 E N 1.169 121.445 120.200 0.126 0.000 2.031 109 E HA -0.106 4.249 4.350 0.009 0.000 0.193 109 E C -0.751 175.911 176.600 0.102 0.000 0.994 109 E CA 1.421 57.882 56.400 0.101 0.000 0.800 109 E CB -0.612 29.128 29.700 0.066 0.000 0.752 109 E HN 0.379 nan 8.360 nan 0.000 0.447 110 P HA -0.133 nan 4.420 nan 0.000 0.217 110 P C 0.969 178.325 177.300 0.093 0.000 1.150 110 P CA 1.717 64.855 63.100 0.065 0.000 0.832 110 P CB 0.029 31.754 31.700 0.042 0.000 0.787 111 A N -0.690 122.217 122.820 0.145 0.000 1.933 111 A HA -0.147 4.178 4.320 0.009 0.000 0.218 111 A C 2.160 179.946 177.584 0.336 0.000 1.175 111 A CA 1.395 53.579 52.037 0.245 0.000 0.628 111 A CB -1.628 17.518 19.000 0.244 0.000 0.814 111 A HN 0.119 nan 8.150 nan 0.000 0.444 112 L N -0.907 120.483 121.223 0.277 0.000 2.156 112 L HA -0.131 4.214 4.340 0.009 0.000 0.208 112 L C 2.506 179.557 176.870 0.300 0.000 1.095 112 L CA 1.270 56.304 54.840 0.324 0.000 0.770 112 L CB -0.311 41.903 42.059 0.258 0.000 0.914 112 L HN 0.329 nan 8.230 nan 0.000 0.439 113 K N -0.202 120.312 120.400 0.189 0.000 2.057 113 K HA -0.190 4.135 4.320 0.009 0.000 0.206 113 K C 2.017 178.679 176.600 0.104 0.000 1.050 113 K CA 1.126 57.487 56.287 0.123 0.000 0.935 113 K CB -0.216 32.323 32.500 0.066 0.000 0.715 113 K HN 0.088 nan 8.250 nan 0.000 0.439 114 L N 0.586 121.862 121.223 0.090 0.000 2.056 114 L HA -0.097 4.248 4.340 0.009 0.000 0.207 114 L C 2.004 178.959 176.870 0.143 0.000 1.078 114 L CA 1.458 56.280 54.840 -0.031 0.000 0.749 114 L CB -0.594 41.278 42.059 -0.311 0.000 0.901 114 L HN 0.054 nan 8.230 nan 0.000 0.433 115 F N 0.537 120.657 119.950 0.284 0.000 2.102 115 F HA -0.168 4.365 4.527 0.009 0.000 0.298 115 F C 2.314 178.257 175.800 0.238 0.000 1.105 115 F CA 1.637 59.874 58.000 0.395 0.000 1.239 115 F CB -0.709 38.529 39.000 0.397 0.000 0.991 115 F HN 0.158 nan 8.300 nan 0.000 0.474 116 A N -0.220 122.725 122.820 0.209 0.000 1.902 116 A HA -0.247 4.078 4.320 0.009 0.000 0.217 116 A C 2.095 179.669 177.584 -0.018 0.000 1.181 116 A CA 1.901 53.985 52.037 0.078 0.000 0.623 116 A CB -1.012 18.077 19.000 0.149 0.000 0.818 116 A HN 0.509 nan 8.150 nan 0.000 0.443 117 E N -0.280 119.910 120.200 -0.017 0.000 2.051 117 E HA -0.123 4.232 4.350 0.009 0.000 0.192 117 E C 1.826 178.341 176.600 -0.141 0.000 0.991 117 E CA 1.520 57.878 56.400 -0.071 0.000 0.799 117 E CB -0.321 29.332 29.700 -0.078 0.000 0.748 117 E HN 0.230 nan 8.360 nan 0.000 0.449 118 V N -0.221 119.592 119.914 -0.168 0.000 2.287 118 V HA -0.250 3.876 4.120 0.009 0.000 0.248 118 V C 2.283 178.226 176.094 -0.252 0.000 1.053 118 V CA 1.758 63.910 62.300 -0.248 0.000 1.027 118 V CB -0.289 31.366 31.823 -0.279 0.000 0.646 118 V HN 0.237 nan 8.190 nan 0.000 0.447 119 V N 0.266 120.036 119.914 -0.240 0.000 2.649 119 V HA 0.028 4.153 4.120 0.009 0.000 0.248 119 V C 2.395 178.512 176.094 0.037 0.000 1.054 119 V CA 1.791 64.022 62.300 -0.114 0.000 1.073 119 V CB -0.779 30.959 31.823 -0.142 0.000 0.699 119 V HN 0.588 nan 8.190 nan 0.000 0.463 120 G N -0.308 108.501 108.800 0.015 0.000 2.595 120 G HA2 0.002 3.968 3.960 0.009 0.000 0.213 120 G HA3 0.002 3.968 3.960 0.009 0.000 0.213 120 G C 0.923 175.864 174.900 0.069 0.000 1.141 120 G CA -0.043 45.124 45.100 0.112 0.000 0.806 120 G HN 0.491 nan 8.290 nan 0.000 0.530 121 K N 1.355 121.700 120.400 -0.090 0.000 3.271 121 K HA 0.235 4.561 4.320 0.009 0.000 0.192 121 K C -2.780 173.626 176.600 -0.323 0.000 1.108 121 K CA -1.372 54.820 56.287 -0.159 0.000 0.902 121 K CB 2.024 34.468 32.500 -0.093 0.000 0.889 121 K HN 0.176 nan 8.250 nan 0.000 0.520 122 P HA -0.011 nan 4.420 nan 0.000 0.271 122 P C 0.490 177.305 177.300 -0.808 0.000 1.218 122 P CA 0.164 62.788 63.100 -0.794 0.000 0.780 122 P CB 1.284 32.249 31.700 -1.225 0.000 0.901 123 T N -2.297 111.895 114.554 -0.605 0.000 3.040 123 T HA 0.155 4.510 4.350 0.009 0.000 0.250 123 T C 0.399 174.990 174.700 -0.182 0.000 1.058 123 T CA -0.279 61.626 62.100 -0.326 0.000 0.988 123 T CB -0.850 67.908 68.868 -0.183 0.000 0.993 123 T HN 0.210 nan 8.240 nan 0.000 0.519 124 F N 1.187 121.059 119.950 -0.129 0.000 2.555 124 F HA -0.074 4.459 4.527 0.009 0.000 0.252 124 F C -2.425 173.332 175.800 -0.072 0.000 1.036 124 F CA -1.054 56.885 58.000 -0.102 0.000 0.963 124 F CB -2.203 36.737 39.000 -0.100 0.000 1.076 124 F HN 0.197 nan 8.300 nan 0.000 0.832 125 P HA 0.248 nan 4.420 nan 0.000 0.268 125 P C 0.753 178.074 177.300 0.037 0.000 1.204 125 P CA 0.698 63.809 63.100 0.019 0.000 0.768 125 P CB 1.181 32.871 31.700 -0.016 0.000 0.842 126 A N 4.030 126.865 122.820 0.025 0.000 1.940 126 A HA -0.220 4.106 4.320 0.009 0.000 0.219 126 A C 1.765 179.357 177.584 0.012 0.000 1.176 126 A CA 2.037 54.085 52.037 0.019 0.000 0.631 126 A CB -1.090 17.916 19.000 0.010 0.000 0.814 126 A HN 0.665 nan 8.150 nan 0.000 0.446 127 D N -0.622 119.782 120.400 0.007 0.000 2.269 127 D HA -0.047 4.598 4.640 0.009 0.000 0.208 127 D C 1.712 178.016 176.300 0.006 0.000 0.963 127 D CA 1.404 55.406 54.000 0.004 0.000 0.864 127 D CB -0.509 40.290 40.800 -0.001 0.000 0.936 127 D HN 0.332 nan 8.370 nan 0.000 0.505 128 S N 0.145 115.851 115.700 0.010 0.000 2.377 128 S HA -0.008 4.467 4.470 0.009 0.000 0.223 128 S C 1.780 176.392 174.600 0.021 0.000 1.030 128 S CA 0.120 58.328 58.200 0.013 0.000 0.970 128 S CB -0.218 62.989 63.200 0.012 0.000 0.830 128 S HN 0.181 nan 8.310 nan 0.000 0.473 129 L N 2.108 123.348 121.223 0.028 0.000 2.083 129 L HA -0.002 4.343 4.340 0.009 0.000 0.209 129 L C 2.243 179.120 176.870 0.011 0.000 1.083 129 L CA 1.750 56.603 54.840 0.023 0.000 0.752 129 L CB -0.853 41.217 42.059 0.019 0.000 0.899 129 L HN 0.253 nan 8.230 nan 0.000 0.433 130 A N -0.674 122.151 122.820 0.009 0.000 1.897 130 A HA -0.189 4.136 4.320 0.009 0.000 0.215 130 A C 2.539 180.126 177.584 0.006 0.000 1.181 130 A CA 1.504 53.544 52.037 0.006 0.000 0.620 130 A CB -0.578 18.425 19.000 0.005 0.000 0.821 130 A HN 0.469 nan 8.150 nan 0.000 0.443 131 R N -0.381 120.123 120.500 0.006 0.000 2.075 131 R HA -0.095 4.250 4.340 0.009 0.000 0.232 131 R C 1.826 178.128 176.300 0.002 0.000 1.126 131 R CA 1.577 57.680 56.100 0.005 0.000 0.963 131 R CB -0.252 30.051 30.300 0.006 0.000 0.858 131 R HN 0.448 nan 8.270 nan 0.000 0.435 132 I N 1.321 121.892 120.570 0.003 0.000 2.252 132 I HA -0.226 3.949 4.170 0.009 0.000 0.245 132 I C 2.046 178.154 176.117 -0.015 0.000 1.102 132 I CA 1.447 62.744 61.300 -0.004 0.000 1.385 132 I CB -0.993 37.010 38.000 0.004 0.000 1.064 132 I HN 0.173 nan 8.210 nan 0.000 0.414 133 K N 0.637 121.035 120.400 -0.004 0.000 2.097 133 K HA -0.224 4.102 4.320 0.009 0.000 0.206 133 K C 1.897 178.496 176.600 -0.002 0.000 1.049 133 K CA 1.704 57.993 56.287 0.003 0.000 0.933 133 K CB -0.294 32.215 32.500 0.016 0.000 0.717 133 K HN 0.246 nan 8.250 nan 0.000 0.442 134 N N 1.434 120.133 118.700 -0.001 0.000 2.120 134 N HA -0.148 4.597 4.740 0.009 0.000 0.188 134 N C 0.677 176.180 175.510 -0.011 0.000 1.024 134 N CA 0.980 54.031 53.050 0.001 0.000 0.852 134 N CB 0.119 38.609 38.487 0.005 0.000 1.003 134 N HN 0.251 nan 8.380 nan 0.000 0.424 138 A N 0.791 123.574 122.820 -0.061 0.000 1.933 138 A HA 0.000 4.326 4.320 0.009 0.000 0.218 138 A C 2.115 179.679 177.584 -0.035 0.000 1.175 138 A CA 2.145 54.135 52.037 -0.079 0.000 0.628 138 A CB -0.960 18.061 19.000 0.034 0.000 0.814 138 A HN 0.449 nan 8.150 nan 0.000 0.444 139 G N -0.933 107.850 108.800 -0.028 0.000 2.440 139 G HA2 -0.172 3.793 3.960 0.009 0.000 0.218 139 G HA3 -0.172 3.793 3.960 0.009 0.000 0.218 139 G C 1.272 176.172 174.900 -0.001 0.000 1.154 139 G CA 1.140 46.247 45.100 0.011 0.000 0.767 139 G HN 0.414 nan 8.290 nan 0.000 0.552 140 F N 1.447 121.432 119.950 0.059 0.000 2.171 140 F HA 0.028 4.561 4.527 0.009 0.000 0.300 140 F C 2.695 178.501 175.800 0.010 0.000 1.090 140 F CA 0.885 58.903 58.000 0.031 0.000 1.293 140 F CB -0.314 38.692 39.000 0.011 0.000 1.013 140 F HN 0.108 nan 8.300 nan 0.000 0.486 141 E N -0.594 119.671 120.200 0.109 0.000 2.047 141 E HA -0.192 4.163 4.350 0.009 0.000 0.191 141 E C 2.278 178.863 176.600 -0.025 0.000 0.987 141 E CA 1.310 57.694 56.400 -0.028 0.000 0.799 141 E CB -0.862 28.718 29.700 -0.200 0.000 0.752 141 E HN 0.415 nan 8.360 nan 0.000 0.449 142 Y N 1.702 122.036 120.300 0.057 0.000 2.181 142 Y HA -0.164 4.391 4.550 0.010 0.000 0.288 142 Y C 2.591 178.521 175.900 0.051 0.000 1.146 142 Y CA 1.228 59.354 58.100 0.043 0.000 1.164 142 Y CB -0.554 37.914 38.460 0.013 0.000 0.982 142 Y HN 0.121 nan 8.280 nan 0.000 0.515 143 Q N 0.477 120.408 119.800 0.218 0.000 2.152 143 Q HA -0.229 4.116 4.340 0.009 0.000 0.206 143 Q C 1.896 177.956 176.000 0.100 0.000 0.985 143 Q CA 1.987 57.877 55.803 0.144 0.000 0.863 143 Q CB -0.208 28.631 28.738 0.167 0.000 0.904 143 Q HN 0.592 nan 8.270 nan 0.000 0.422 144 K N -0.141 120.330 120.400 0.119 0.000 2.555 144 K HA -0.101 4.225 4.320 0.009 0.000 0.193 144 K C 0.940 177.650 176.600 0.183 0.000 1.032 144 K CA 0.748 57.104 56.287 0.115 0.000 1.004 144 K CB 0.155 32.726 32.500 0.118 0.000 0.804 144 K HN 0.258 nan 8.250 nan 0.000 0.496 145 Q N 0.757 120.663 119.800 0.177 0.000 2.247 145 Q HA 0.115 4.461 4.340 0.009 0.000 0.204 145 Q C -0.324 175.763 176.000 0.145 0.000 0.872 145 Q CA -0.217 55.753 55.803 0.279 0.000 0.951 145 Q CB 0.385 29.259 28.738 0.226 0.000 1.099 145 Q HN 0.177 nan 8.270 nan 0.000 0.501 146 N N 0.983 119.658 118.700 -0.041 0.000 2.479 146 N HA 0.172 4.917 4.740 0.009 0.000 0.261 146 N C -2.364 172.931 175.510 -0.358 0.000 0.979 146 N CA -2.026 50.938 53.050 -0.144 0.000 0.930 146 N CB 1.784 40.244 38.487 -0.045 0.000 1.172 146 N HN -0.199 nan 8.380 nan 0.000 0.499 147 P HA -0.030 nan 4.420 nan 0.000 0.215 147 P C 1.251 178.385 177.300 -0.276 0.000 1.157 147 P CA 1.247 63.997 63.100 -0.583 0.000 0.868 147 P CB 0.155 31.575 31.700 -0.467 0.000 0.788 148 G N 0.317 109.015 108.800 -0.170 0.000 2.440 148 G HA2 -0.262 3.703 3.960 0.009 0.000 0.218 148 G HA3 -0.262 3.703 3.960 0.009 0.000 0.218 148 G C 1.493 176.343 174.900 -0.084 0.000 1.154 148 G CA 0.826 45.867 45.100 -0.099 0.000 0.767 148 G HN 0.269 nan 8.290 nan 0.000 0.552 149 K N -0.065 120.286 120.400 -0.081 0.000 2.057 149 K HA 0.088 4.414 4.320 0.009 0.000 0.206 149 K C 2.533 179.104 176.600 -0.048 0.000 1.050 149 K CA 0.688 56.948 56.287 -0.044 0.000 0.935 149 K CB -0.317 32.172 32.500 -0.018 0.000 0.715 149 K HN 0.288 nan 8.250 nan 0.000 0.439 150 L N 0.558 121.724 121.223 -0.094 0.000 2.083 150 L HA -0.164 4.182 4.340 0.009 0.000 0.209 150 L C 2.591 179.419 176.870 -0.070 0.000 1.083 150 L CA 1.035 55.825 54.840 -0.084 0.000 0.752 150 L CB -0.556 41.416 42.059 -0.144 0.000 0.899 150 L HN 0.191 nan 8.230 nan 0.000 0.433 151 A N -1.076 121.691 122.820 -0.088 0.000 1.929 151 A HA -0.181 4.144 4.320 0.009 0.000 0.216 151 A C 2.533 180.096 177.584 -0.035 0.000 1.176 151 A CA 1.744 53.742 52.037 -0.064 0.000 0.628 151 A CB -0.538 18.418 19.000 -0.073 0.000 0.816 151 A HN 0.331 nan 8.150 nan 0.000 0.444 152 S N -0.237 115.443 115.700 -0.033 0.000 2.356 152 S HA -0.114 4.361 4.470 0.009 0.000 0.223 152 S C 1.975 176.581 174.600 0.010 0.000 1.032 152 S CA 1.472 59.664 58.200 -0.013 0.000 1.005 152 S CB -0.519 62.672 63.200 -0.015 0.000 0.867 152 S HN 0.487 nan 8.310 nan 0.000 0.449 153 L N 0.989 122.220 121.223 0.012 0.000 2.012 153 L HA -0.136 4.209 4.340 0.009 0.000 0.210 153 L C 2.813 179.707 176.870 0.039 0.000 1.073 153 L CA 1.991 56.850 54.840 0.032 0.000 0.748 153 L CB -0.707 41.370 42.059 0.031 0.000 0.891 153 L HN 0.394 nan 8.230 nan 0.000 0.431 154 E N 0.406 120.618 120.200 0.021 0.000 2.072 154 E HA -0.151 4.205 4.350 0.009 0.000 0.191 154 E C 1.014 177.634 176.600 0.035 0.000 0.985 154 E CA 0.509 56.924 56.400 0.025 0.000 0.801 154 E CB -0.194 29.510 29.700 0.006 0.000 0.750 154 E HN 0.132 nan 8.360 nan 0.000 0.452 158 R N 1.115 121.660 120.500 0.075 0.000 2.115 158 R HA 0.021 4.367 4.340 0.009 0.000 0.230 158 R C 2.028 178.338 176.300 0.016 0.000 1.111 158 R CA 1.090 57.216 56.100 0.043 0.000 0.976 158 R CB -0.123 30.193 30.300 0.026 0.000 0.870 158 R HN 0.003 nan 8.270 nan 0.000 0.445 159 L N -1.136 120.086 121.223 -0.001 0.000 2.072 159 L HA -0.113 4.232 4.340 0.009 0.000 0.205 159 L C 1.280 177.986 176.870 -0.274 0.000 1.079 159 L CA 1.766 56.512 54.840 -0.157 0.000 0.752 159 L CB -0.084 41.848 42.059 -0.212 0.000 0.906 159 L HN 0.123 nan 8.230 nan 0.000 0.436 160 Y N -1.500 118.849 120.300 0.083 0.000 2.444 160 Y HA 0.387 4.942 4.550 0.008 0.000 0.249 160 Y C 1.807 177.786 175.900 0.131 0.000 1.134 160 Y CA 0.178 58.344 58.100 0.109 0.000 1.261 160 Y CB -0.231 38.341 38.460 0.186 0.000 1.143 160 Y HN 0.205 nan 8.280 nan 0.000 0.523 161 G N 1.108 110.039 108.800 0.218 0.000 2.672 161 G HA2 -0.475 3.491 3.960 0.009 0.000 0.332 161 G HA3 -0.475 3.491 3.960 0.009 0.000 0.332 161 G C 1.315 176.325 174.900 0.183 0.000 1.213 161 G CA 1.655 46.853 45.100 0.163 0.000 0.980 161 G HN 0.420 nan 8.290 nan 0.000 0.548 162 T N -1.732 112.920 114.554 0.163 0.000 3.107 162 T HA 0.349 4.704 4.350 0.009 0.000 0.249 162 T C 0.852 175.642 174.700 0.150 0.000 1.096 162 T CA 1.014 63.194 62.100 0.132 0.000 1.012 162 T CB -0.006 68.912 68.868 0.084 0.000 0.977 162 T HN 0.915 nan 8.240 nan 0.000 0.527 163 H N 2.499 121.644 119.070 0.126 0.000 2.815 163 H HA 0.201 4.763 4.556 0.009 0.000 0.350 163 H C -1.715 173.649 175.328 0.060 0.000 1.080 163 H CA -1.322 54.776 56.048 0.085 0.000 1.433 163 H CB 0.933 30.795 29.762 0.168 0.000 1.432 163 H HN -0.125 nan 8.280 nan 0.000 0.592 164 P HA -0.198 nan 4.420 nan 0.000 0.222 164 P C 0.364 177.676 177.300 0.020 0.000 1.142 164 P CA 1.225 64.223 63.100 -0.170 0.000 0.788 164 P CB 0.085 31.595 31.700 -0.317 0.000 0.767 165 Y N -1.125 119.143 120.300 -0.055 0.000 2.519 165 Y HA 0.204 4.760 4.550 0.010 0.000 0.287 165 Y C 2.338 178.060 175.900 -0.297 0.000 1.128 165 Y CA -0.368 57.563 58.100 -0.281 0.000 1.282 165 Y CB -1.473 36.572 38.460 -0.690 0.000 1.027 165 Y HN -0.078 nan 8.280 nan 0.000 0.551 166 A N 0.393 123.278 122.820 0.108 0.000 1.877 166 A HA -0.179 4.146 4.320 0.009 0.000 0.216 166 A C 0.918 178.573 177.584 0.118 0.000 1.186 166 A CA 1.268 53.423 52.037 0.197 0.000 0.620 166 A CB -1.524 17.646 19.000 0.283 0.000 0.822 166 A HN 0.611 nan 8.150 nan 0.000 0.443 167 H N -1.631 117.490 119.070 0.085 0.000 2.690 167 H HA 0.628 5.190 4.556 0.010 0.000 0.365 167 H C 0.215 175.576 175.328 0.055 0.000 1.142 167 H CA -0.718 55.364 56.048 0.057 0.000 1.417 167 H CB 0.522 30.303 29.762 0.032 0.000 1.446 167 H HN 0.321 nan 8.280 nan 0.000 0.599 168 A N 2.792 125.659 122.820 0.078 0.000 2.511 168 A HA 0.076 4.401 4.320 0.009 0.000 0.242 168 A C 1.406 179.023 177.584 0.054 0.000 1.069 168 A CA 0.130 52.195 52.037 0.046 0.000 0.763 168 A CB -0.220 18.849 19.000 0.114 0.000 1.001 168 A HN 0.893 nan 8.150 nan 0.000 0.498 169 S N 1.058 116.751 115.700 -0.012 0.000 2.383 169 S HA -0.176 4.300 4.470 0.009 0.000 0.229 169 S C 1.248 175.897 174.600 0.082 0.000 1.030 169 S CA 1.882 60.086 58.200 0.007 0.000 1.002 169 S CB -0.366 62.825 63.200 -0.015 0.000 0.829 169 S HN 0.967 nan 8.310 nan 0.000 0.467 170 D N 0.495 120.967 120.400 0.120 0.000 2.336 170 D HA 0.353 4.998 4.640 0.009 0.000 0.229 170 D C 1.154 177.634 176.300 0.300 0.000 1.061 170 D CA 0.584 54.679 54.000 0.160 0.000 0.875 170 D CB -0.693 40.179 40.800 0.121 0.000 0.904 170 D HN 0.361 nan 8.370 nan 0.000 0.525 171 G N 0.694 109.642 108.800 0.248 0.000 2.569 171 G HA2 -0.102 3.863 3.960 0.009 0.000 0.259 171 G HA3 -0.102 3.863 3.960 0.009 0.000 0.259 171 G C -0.494 174.432 174.900 0.043 0.000 1.263 171 G CA 0.212 45.414 45.100 0.170 0.000 0.928 171 G HN 0.752 nan 8.290 nan 0.000 0.572 172 D N -2.649 117.596 120.400 -0.259 0.000 2.664 172 D HA 0.753 5.398 4.640 0.009 0.000 0.292 172 D C 1.102 176.854 176.300 -0.914 0.000 1.214 172 D CA 0.594 53.990 54.000 -1.008 0.000 0.932 172 D CB 0.784 41.262 40.800 -0.537 0.000 1.420 172 D HN 1.406 nan 8.370 nan 0.000 0.471 173 A N -0.324 121.900 122.820 -0.993 0.000 2.024 173 A HA -0.178 4.147 4.320 0.009 0.000 0.220 173 A C 1.681 179.183 177.584 -0.136 0.000 1.164 173 A CA 1.435 53.287 52.037 -0.308 0.000 0.643 173 A CB -0.648 18.250 19.000 -0.170 0.000 0.806 173 A HN 0.505 nan 8.150 nan 0.000 0.451 174 K N -1.291 119.007 120.400 -0.170 0.000 2.323 174 K HA 0.074 4.400 4.320 0.009 0.000 0.197 174 K C 2.014 178.569 176.600 -0.074 0.000 1.043 174 K CA 0.879 57.109 56.287 -0.095 0.000 0.997 174 K CB 0.072 32.516 32.500 -0.092 0.000 0.807 174 K HN 0.376 nan 8.250 nan 0.000 0.497 175 S N 0.563 116.208 115.700 -0.091 0.000 2.486 175 S HA 0.072 4.548 4.470 0.009 0.000 0.220 175 S C 1.744 176.330 174.600 -0.022 0.000 1.011 175 S CA 0.146 58.308 58.200 -0.062 0.000 0.921 175 S CB 0.159 63.311 63.200 -0.080 0.000 0.785 175 S HN 0.065 nan 8.310 nan 0.000 0.517 176 I N 2.457 123.041 120.570 0.023 0.000 2.277 176 I HA 0.070 4.246 4.170 0.009 0.000 0.243 176 I C -0.819 175.318 176.117 0.034 0.000 1.094 176 I CA 0.580 61.920 61.300 0.066 0.000 1.393 176 I CB -2.568 35.548 38.000 0.194 0.000 1.078 176 I HN 0.176 nan 8.210 nan 0.000 0.417 177 P HA -0.128 nan 4.420 nan 0.000 0.216 177 P C -1.178 176.120 177.300 -0.003 0.000 1.157 177 P CA 2.130 65.239 63.100 0.015 0.000 0.880 177 P CB -1.226 30.482 31.700 0.012 0.000 0.791 178 P HA -0.070 nan 4.420 nan 0.000 0.220 178 P C 0.257 177.540 177.300 -0.030 0.000 1.148 178 P CA 0.741 63.828 63.100 -0.022 0.000 0.803 178 P CB -0.413 31.270 31.700 -0.027 0.000 0.782 179 I N 1.119 121.668 120.570 -0.035 0.000 2.828 179 I HA -0.049 4.126 4.170 0.009 0.000 0.292 179 I C 1.236 177.320 176.117 -0.056 0.000 1.206 179 I CA 0.876 62.144 61.300 -0.053 0.000 1.420 179 I CB -1.009 36.953 38.000 -0.063 0.000 1.368 179 I HN 0.074 nan 8.210 nan 0.000 0.556 180 T N 3.867 118.383 114.554 -0.063 0.000 2.948 180 T HA 0.557 4.912 4.350 0.009 0.000 0.285 180 T C 1.367 176.008 174.700 -0.099 0.000 1.019 180 T CA -0.905 61.157 62.100 -0.063 0.000 1.013 180 T CB 1.585 70.426 68.868 -0.046 0.000 1.117 180 T HN 0.406 nan 8.240 nan 0.000 0.533 181 L N 0.656 121.826 121.223 -0.089 0.000 2.131 181 L HA -0.007 4.338 4.340 0.009 0.000 0.210 181 L C 3.193 179.978 176.870 -0.142 0.000 1.092 181 L CA 1.510 56.273 54.840 -0.128 0.000 0.759 181 L CB -1.020 41.010 42.059 -0.049 0.000 0.903 181 L HN 0.939 nan 8.230 nan 0.000 0.435 182 A N -0.297 122.475 122.820 -0.079 0.000 1.933 182 A HA -0.249 4.076 4.320 0.009 0.000 0.218 182 A C 2.243 179.789 177.584 -0.063 0.000 1.175 182 A CA 1.580 53.584 52.037 -0.054 0.000 0.628 182 A CB -0.399 18.584 19.000 -0.029 0.000 0.814 182 A HN 0.482 nan 8.150 nan 0.000 0.444 183 Q N -0.530 119.225 119.800 -0.076 0.000 2.123 183 Q HA -0.011 4.334 4.340 0.009 0.000 0.199 183 Q C 2.072 178.026 176.000 -0.077 0.000 0.966 183 Q CA 1.193 56.963 55.803 -0.055 0.000 0.845 183 Q CB -0.267 28.434 28.738 -0.062 0.000 0.907 183 Q HN 0.675 nan 8.270 nan 0.000 0.439 184 L N 0.553 121.640 121.223 -0.225 0.000 2.056 184 L HA -0.194 4.151 4.340 0.009 0.000 0.207 184 L C 2.271 178.901 176.870 -0.400 0.000 1.078 184 L CA 1.242 55.835 54.840 -0.413 0.000 0.749 184 L CB -0.372 41.172 42.059 -0.859 0.000 0.901 184 L HN 0.161 nan 8.230 nan 0.000 0.433 185 K N 0.148 120.346 120.400 -0.337 0.000 2.057 185 K HA -0.132 4.194 4.320 0.009 0.000 0.207 185 K C 2.242 178.880 176.600 0.063 0.000 1.049 185 K CA 1.399 57.642 56.287 -0.074 0.000 0.931 185 K CB -0.212 32.284 32.500 -0.007 0.000 0.714 185 K HN 0.270 nan 8.250 nan 0.000 0.440 186 A N 0.824 123.669 122.820 0.041 0.000 1.898 186 A HA -0.145 4.180 4.320 0.009 0.000 0.216 186 A C 1.969 179.617 177.584 0.107 0.000 1.181 186 A CA 0.982 53.060 52.037 0.070 0.000 0.620 186 A CB -0.601 18.432 19.000 0.055 0.000 0.819 186 A HN 0.329 nan 8.150 nan 0.000 0.442 187 F N 0.130 120.085 119.950 0.009 0.000 2.134 187 F HA -0.183 4.349 4.527 0.009 0.000 0.299 187 F C 2.341 178.214 175.800 0.122 0.000 1.097 187 F CA 2.136 60.164 58.000 0.047 0.000 1.264 187 F CB -0.444 38.571 39.000 0.025 0.000 1.001 187 F HN 0.505 nan 8.300 nan 0.000 0.479 188 H N 0.101 119.211 119.070 0.066 0.000 2.353 188 H HA -0.124 4.438 4.556 0.009 0.000 0.300 188 H C 2.123 177.465 175.328 0.023 0.000 1.090 188 H CA 1.506 57.576 56.048 0.038 0.000 1.327 188 H CB -0.261 29.556 29.762 0.093 0.000 1.383 188 H HN 0.351 nan 8.280 nan 0.000 0.508 189 A N 0.872 123.738 122.820 0.076 0.000 2.019 189 A HA -0.149 4.176 4.320 0.009 0.000 0.219 189 A C 2.468 180.016 177.584 -0.059 0.000 1.164 189 A CA 1.669 53.723 52.037 0.028 0.000 0.644 189 A CB -0.366 18.678 19.000 0.073 0.000 0.805 189 A HN 0.489 nan 8.150 nan 0.000 0.449 190 K N -0.879 119.451 120.400 -0.116 0.000 2.078 190 K HA 0.213 4.538 4.320 0.009 0.000 0.203 190 K C 2.001 178.461 176.600 -0.234 0.000 1.043 190 K CA 0.896 57.092 56.287 -0.152 0.000 0.960 190 K CB -0.203 32.208 32.500 -0.148 0.000 0.761 190 K HN 0.268 nan 8.250 nan 0.000 0.448 191 A N -0.278 122.278 122.820 -0.441 0.000 2.072 191 A HA 0.021 4.347 4.320 0.009 0.000 0.216 191 A C 0.889 178.246 177.584 -0.378 0.000 1.156 191 A CA 0.540 52.286 52.037 -0.484 0.000 0.701 191 A CB -0.236 18.160 19.000 -1.007 0.000 0.816 191 A HN 0.395 nan 8.150 nan 0.000 0.458 192 Y N 0.055 120.078 120.300 -0.462 0.000 2.571 192 Y HA 0.521 5.077 4.550 0.009 0.000 0.275 192 Y C 1.302 177.136 175.900 -0.109 0.000 1.179 192 Y CA -0.596 57.213 58.100 -0.486 0.000 1.242 192 Y CB -0.444 37.381 38.460 -1.058 0.000 1.126 192 Y HN 0.291 nan 8.280 nan 0.000 0.524 193 A N 0.404 123.231 122.820 0.011 0.000 2.483 193 A HA 0.398 4.724 4.320 0.009 0.000 0.238 193 A C 1.750 179.396 177.584 0.103 0.000 1.070 193 A CA 0.482 52.544 52.037 0.042 0.000 0.770 193 A CB 0.255 19.253 19.000 -0.003 0.000 1.008 193 A HN 0.515 nan 8.150 nan 0.000 0.497 194 A N 2.448 125.320 122.820 0.086 0.000 1.948 194 A HA -0.009 4.317 4.320 0.009 0.000 0.220 194 A C 2.143 179.732 177.584 0.009 0.000 1.177 194 A CA 2.266 54.340 52.037 0.062 0.000 0.636 194 A CB -1.122 17.910 19.000 0.053 0.000 0.815 194 A HN 1.534 nan 8.150 nan 0.000 0.449 195 G N -1.086 107.716 108.800 0.003 0.000 2.625 195 G HA2 -0.148 3.817 3.960 0.009 0.000 0.214 195 G HA3 -0.148 3.817 3.960 0.009 0.000 0.214 195 G C 1.064 175.940 174.900 -0.040 0.000 1.132 195 G CA 1.003 46.090 45.100 -0.022 0.000 0.782 195 G HN 0.574 nan 8.290 nan 0.000 0.538 196 N N -0.848 117.839 118.700 -0.022 0.000 2.238 196 N HA 0.194 4.939 4.740 0.009 0.000 0.222 196 N C -0.524 174.954 175.510 -0.054 0.000 1.133 196 N CA -0.174 52.861 53.050 -0.025 0.000 0.854 196 N CB 0.677 39.167 38.487 0.006 0.000 1.041 196 N HN 0.033 nan 8.380 nan 0.000 0.510 197 V N -0.110 119.710 119.914 -0.158 0.000 2.864 197 V HA 0.581 4.706 4.120 0.009 0.000 0.314 197 V C -0.915 175.008 176.094 -0.285 0.000 1.073 197 V CA -0.711 61.346 62.300 -0.404 0.000 0.956 197 V CB 2.141 33.499 31.823 -0.775 0.000 1.023 197 V HN -0.235 nan 8.190 nan 0.000 0.435 198 V N 6.544 126.281 119.914 -0.294 0.000 2.417 198 V HA 0.525 4.650 4.120 0.009 0.000 0.291 198 V C -0.250 175.716 176.094 -0.214 0.000 1.024 198 V CA -0.408 61.774 62.300 -0.196 0.000 0.861 198 V CB 1.627 33.386 31.823 -0.106 0.000 0.985 198 V HN 0.667 nan 8.190 nan 0.000 0.436 199 I N 4.520 124.978 120.570 -0.186 0.000 2.328 199 I HA 0.655 4.830 4.170 0.009 0.000 0.287 199 I C 0.331 176.367 176.117 -0.134 0.000 1.012 199 I CA -0.273 60.942 61.300 -0.142 0.000 1.195 199 I CB 1.483 39.407 38.000 -0.126 0.000 1.350 199 I HN 0.673 nan 8.210 nan 0.000 0.464 200 A N 8.055 130.831 122.820 -0.074 0.000 2.318 200 A HA 0.884 5.210 4.320 0.009 0.000 0.324 200 A C -0.882 176.720 177.584 0.029 0.000 1.170 200 A CA -0.438 51.574 52.037 -0.042 0.000 0.810 200 A CB 0.984 19.959 19.000 -0.040 0.000 1.198 200 A HN 0.708 nan 8.150 nan 0.000 0.484 201 L N 2.691 123.971 121.223 0.096 0.000 2.410 201 L HA 0.663 5.009 4.340 0.009 0.000 0.270 201 L C -1.277 175.767 176.870 0.290 0.000 0.983 201 L CA -0.748 54.222 54.840 0.217 0.000 0.822 201 L CB 2.428 44.627 42.059 0.234 0.000 1.285 201 L HN 0.471 nan 8.230 nan 0.000 0.409 202 V N 2.181 122.244 119.914 0.249 0.000 2.668 202 V HA 0.973 5.098 4.120 0.009 0.000 0.304 202 V C 0.097 176.326 176.094 0.225 0.000 1.071 202 V CA -0.171 62.222 62.300 0.155 0.000 0.894 202 V CB 1.460 33.314 31.823 0.052 0.000 1.008 202 V HN 1.008 nan 8.190 nan 0.000 0.425 203 G N 3.456 112.377 108.800 0.202 0.000 2.350 203 G HA2 0.200 4.166 3.960 0.009 0.000 0.276 203 G HA3 0.200 4.166 3.960 0.009 0.000 0.276 203 G C -1.364 173.664 174.900 0.213 0.000 1.313 203 G CA -0.342 44.895 45.100 0.229 0.000 0.903 203 G HN 0.629 nan 8.290 nan 0.000 0.490 204 D N 0.812 121.337 120.400 0.209 0.000 2.671 204 D HA 0.464 5.109 4.640 0.009 0.000 0.228 204 D C 0.226 176.603 176.300 0.129 0.000 1.102 204 D CA 0.386 54.478 54.000 0.155 0.000 1.044 204 D CB -0.856 40.027 40.800 0.138 0.000 1.113 204 D HN 0.470 nan 8.370 nan 0.000 0.480 205 L N 0.566 121.884 121.223 0.159 0.000 2.424 205 L HA 0.410 4.755 4.340 0.009 0.000 0.258 205 L C 0.350 177.319 176.870 0.165 0.000 0.995 205 L CA -1.099 53.782 54.840 0.070 0.000 0.821 205 L CB 2.069 44.080 42.059 -0.080 0.000 1.383 205 L HN 0.054 nan 8.230 nan 0.000 0.410 206 S N 0.060 115.779 115.700 0.031 0.000 2.669 206 S HA 0.345 4.821 4.470 0.009 0.000 0.270 206 S C 0.741 175.294 174.600 -0.078 0.000 1.225 206 S CA -0.531 57.700 58.200 0.051 0.000 0.991 206 S CB 1.788 64.984 63.200 -0.007 0.000 0.987 206 S HN 0.709 nan 8.310 nan 0.000 0.552 207 R N 1.173 121.667 120.500 -0.009 0.000 2.105 207 R HA -0.057 4.289 4.340 0.009 0.000 0.239 207 R C 2.032 178.136 176.300 -0.328 0.000 1.135 207 R CA 2.277 58.272 56.100 -0.176 0.000 0.967 207 R CB -1.372 28.908 30.300 -0.033 0.000 0.861 207 R HN 0.671 nan 8.270 nan 0.000 0.442 208 S N 0.794 116.364 115.700 -0.217 0.000 2.368 208 S HA -0.095 4.380 4.470 0.009 0.000 0.224 208 S C 1.283 175.762 174.600 -0.202 0.000 1.029 208 S CA 1.313 59.388 58.200 -0.208 0.000 0.988 208 S CB -0.358 62.760 63.200 -0.136 0.000 0.838 208 S HN 0.421 nan 8.310 nan 0.000 0.462 209 D N 1.927 122.210 120.400 -0.195 0.000 2.104 209 D HA -0.052 4.593 4.640 0.009 0.000 0.194 209 D C 2.168 178.315 176.300 -0.255 0.000 0.994 209 D CA 1.345 55.228 54.000 -0.196 0.000 0.830 209 D CB -0.470 40.216 40.800 -0.190 0.000 0.959 209 D HN 0.396 nan 8.370 nan 0.000 0.452 210 A N 0.885 123.470 122.820 -0.392 0.000 1.933 210 A HA -0.202 4.124 4.320 0.009 0.000 0.218 210 A C 2.112 179.660 177.584 -0.059 0.000 1.175 210 A CA 1.516 53.314 52.037 -0.397 0.000 0.628 210 A CB -0.525 17.883 19.000 -0.986 0.000 0.814 210 A HN 0.191 nan 8.150 nan 0.000 0.444 211 E N -0.389 119.734 120.200 -0.129 0.000 2.077 211 E HA -0.126 4.229 4.350 0.009 0.000 0.193 211 E C 2.326 178.930 176.600 0.006 0.000 0.989 211 E CA 1.027 57.389 56.400 -0.062 0.000 0.800 211 E CB -0.258 29.226 29.700 -0.359 0.000 0.746 211 E HN 0.620 nan 8.360 nan 0.000 0.452 212 A N 1.129 123.913 122.820 -0.059 0.000 1.902 212 A HA -0.177 4.148 4.320 0.009 0.000 0.217 212 A C 2.079 179.665 177.584 0.004 0.000 1.181 212 A CA 1.064 53.083 52.037 -0.030 0.000 0.623 212 A CB -0.414 18.554 19.000 -0.053 0.000 0.818 212 A HN 0.134 nan 8.150 nan 0.000 0.443 213 I N 0.139 120.695 120.570 -0.023 0.000 2.179 213 I HA -0.239 3.937 4.170 0.009 0.000 0.242 213 I C 2.942 179.098 176.117 0.064 0.000 1.088 213 I CA 1.487 62.788 61.300 0.001 0.000 1.357 213 I CB -1.722 36.226 38.000 -0.087 0.000 1.051 213 I HN 0.357 nan 8.210 nan 0.000 0.409 214 A N 0.820 123.690 122.820 0.084 0.000 1.902 214 A HA -0.093 4.232 4.320 0.009 0.000 0.217 214 A C 2.557 180.211 177.584 0.117 0.000 1.181 214 A CA 1.992 54.095 52.037 0.109 0.000 0.623 214 A CB -0.799 18.295 19.000 0.157 0.000 0.818 214 A HN 0.419 nan 8.150 nan 0.000 0.443 215 A N -0.723 122.170 122.820 0.123 0.000 1.933 215 A HA -0.202 4.124 4.320 0.009 0.000 0.218 215 A C 2.206 179.840 177.584 0.083 0.000 1.175 215 A CA 1.782 53.878 52.037 0.098 0.000 0.628 215 A CB -0.542 18.503 19.000 0.074 0.000 0.814 215 A HN 0.695 nan 8.150 nan 0.000 0.444 216 Q N -0.182 119.667 119.800 0.082 0.000 2.046 216 Q HA -0.116 4.230 4.340 0.009 0.000 0.200 216 Q C 1.910 177.979 176.000 0.115 0.000 0.975 216 Q CA 1.980 57.836 55.803 0.088 0.000 0.836 216 Q CB -0.204 28.587 28.738 0.088 0.000 0.896 216 Q HN 0.373 nan 8.270 nan 0.000 0.428 217 V N 0.536 120.536 119.914 0.144 0.000 2.307 217 V HA -0.232 3.893 4.120 0.009 0.000 0.245 217 V C 2.435 178.615 176.094 0.143 0.000 1.045 217 V CA 1.867 64.278 62.300 0.184 0.000 1.024 217 V CB -0.727 31.241 31.823 0.242 0.000 0.651 217 V HN 0.435 nan 8.190 nan 0.000 0.449 218 S N -0.034 115.732 115.700 0.110 0.000 2.370 218 S HA -0.209 4.267 4.470 0.009 0.000 0.226 218 S C 2.071 176.721 174.600 0.084 0.000 1.033 218 S CA 1.698 59.950 58.200 0.086 0.000 1.011 218 S CB -0.349 62.890 63.200 0.064 0.000 0.852 218 S HN 0.623 nan 8.310 nan 0.000 0.457 219 A N 0.566 123.433 122.820 0.079 0.000 2.067 219 A HA 0.353 4.678 4.320 0.009 0.000 0.219 219 A C 2.247 179.873 177.584 0.070 0.000 1.158 219 A CA 1.484 53.561 52.037 0.067 0.000 0.661 219 A CB -0.870 18.165 19.000 0.058 0.000 0.801 219 A HN 0.709 nan 8.150 nan 0.000 0.452 220 A N -0.719 122.152 122.820 0.084 0.000 2.123 220 A HA 0.388 4.713 4.320 0.009 0.000 0.214 220 A C 1.016 178.656 177.584 0.093 0.000 1.152 220 A CA 0.018 52.102 52.037 0.080 0.000 0.728 220 A CB -0.282 18.768 19.000 0.084 0.000 0.814 220 A HN 0.436 nan 8.150 nan 0.000 0.464 221 L N 0.152 121.444 121.223 0.116 0.000 2.466 221 L HA 0.267 4.613 4.340 0.009 0.000 0.257 221 L C -2.270 174.663 176.870 0.105 0.000 1.189 221 L CA -2.124 52.801 54.840 0.141 0.000 0.813 221 L CB 0.254 42.427 42.059 0.190 0.000 1.118 221 L HN 0.003 nan 8.230 nan 0.000 0.471 222 P HA 0.088 nan 4.420 nan 0.000 0.269 222 P C -1.162 176.170 177.300 0.053 0.000 1.209 222 P CA -0.282 62.860 63.100 0.070 0.000 0.776 222 P CB 0.531 32.261 31.700 0.050 0.000 0.876 223 K N 1.348 121.774 120.400 0.043 0.000 2.249 223 K HA 0.721 5.046 4.320 0.009 0.000 0.280 223 K C 0.413 177.025 176.600 0.020 0.000 1.033 223 K CA 0.235 56.542 56.287 0.032 0.000 0.946 223 K CB 0.559 33.076 32.500 0.029 0.000 1.005 223 K HN 0.748 nan 8.250 nan 0.000 0.469 224 G N 2.610 111.418 108.800 0.014 0.000 2.340 224 G HA2 0.237 4.202 3.960 0.009 0.000 0.298 224 G HA3 0.237 4.202 3.960 0.009 0.000 0.298 224 G C -3.086 171.811 174.900 -0.005 0.000 1.498 224 G CA -0.968 44.133 45.100 0.002 0.000 0.847 224 G HN 0.411 nan 8.290 nan 0.000 0.594 225 P HA 0.580 nan 4.420 nan 0.000 0.279 225 P C 0.108 177.391 177.300 -0.028 0.000 1.276 225 P CA -0.051 63.038 63.100 -0.019 0.000 0.801 225 P CB 1.310 32.999 31.700 -0.018 0.000 1.127 226 A N 0.721 123.519 122.820 -0.038 0.000 2.407 226 A HA 0.380 4.705 4.320 0.009 0.000 0.248 226 A C 0.544 178.101 177.584 -0.046 0.000 1.082 226 A CA -0.478 51.529 52.037 -0.051 0.000 0.785 226 A CB -0.569 18.387 19.000 -0.074 0.000 1.020 226 A HN 0.491 nan 8.150 nan 0.000 0.489 227 L N 1.168 122.365 121.223 -0.044 0.000 2.439 227 L HA 0.445 4.790 4.340 0.009 0.000 0.261 227 L C 1.092 177.943 176.870 -0.033 0.000 1.153 227 L CA -0.492 54.329 54.840 -0.032 0.000 0.808 227 L CB 0.780 42.827 42.059 -0.020 0.000 1.126 227 L HN 0.831 nan 8.230 nan 0.000 0.460 228 A N 2.294 125.102 122.820 -0.021 0.000 2.445 228 A HA 0.223 4.549 4.320 0.009 0.000 0.242 228 A C -0.018 177.556 177.584 -0.016 0.000 1.075 228 A CA -0.294 51.731 52.037 -0.021 0.000 0.777 228 A CB 0.079 19.072 19.000 -0.012 0.000 1.013 228 A HN 0.700 nan 8.150 nan 0.000 0.493 229 K N 0.711 121.098 120.400 -0.022 0.000 2.295 229 K HA 0.271 4.597 4.320 0.009 0.000 0.270 229 K C -0.635 175.971 176.600 0.009 0.000 1.011 229 K CA -0.252 56.030 56.287 -0.008 0.000 0.953 229 K CB 0.455 32.946 32.500 -0.015 0.000 0.956 229 K HN 0.498 nan 8.250 nan 0.000 0.477 230 I N 2.478 123.062 120.570 0.023 0.000 2.575 230 I HA -0.042 4.134 4.170 0.009 0.000 0.285 230 I C 0.930 177.063 176.117 0.027 0.000 1.085 230 I CA 0.381 61.671 61.300 -0.017 0.000 1.403 230 I CB 0.491 38.433 38.000 -0.097 0.000 1.409 230 I HN 0.499 nan 8.210 nan 0.000 0.557 231 E N 4.338 124.556 120.200 0.030 0.000 2.391 231 E HA 0.127 4.483 4.350 0.009 0.000 0.255 231 E C -0.444 176.260 176.600 0.175 0.000 1.187 231 E CA -0.690 55.760 56.400 0.084 0.000 0.941 231 E CB 0.408 30.148 29.700 0.068 0.000 1.010 231 E HN 0.388 nan 8.360 nan 0.000 0.458 232 Q N 1.884 121.759 119.800 0.125 0.000 2.327 232 Q HA 0.218 4.563 4.340 0.009 0.000 0.254 232 Q C -1.917 174.125 176.000 0.069 0.000 0.952 232 Q CA -1.519 54.341 55.803 0.095 0.000 0.884 232 Q CB 0.559 29.342 28.738 0.074 0.000 1.224 232 Q HN 0.377 nan 8.270 nan 0.000 0.422 233 P HA 0.225 nan 4.420 nan 0.000 0.274 233 P C -1.160 176.139 177.300 -0.001 0.000 1.246 233 P CA -0.346 62.701 63.100 -0.089 0.000 0.795 233 P CB 0.737 32.298 31.700 -0.230 0.000 1.006 234 A N 1.255 124.088 122.820 0.021 0.000 2.302 234 A HA 0.248 4.573 4.320 0.009 0.000 0.285 234 A C 0.385 177.962 177.584 -0.013 0.000 1.105 234 A CA -0.557 51.490 52.037 0.018 0.000 0.816 234 A CB 0.002 19.023 19.000 0.035 0.000 1.067 234 A HN 0.497 nan 8.150 nan 0.000 0.489 235 E N 2.731 122.929 120.200 -0.004 0.000 2.328 235 E HA 0.168 4.523 4.350 0.009 0.000 0.265 235 E C -1.868 174.723 176.600 -0.016 0.000 1.057 235 E CA -0.976 55.416 56.400 -0.013 0.000 0.916 235 E CB 0.214 29.917 29.700 0.006 0.000 0.993 235 E HN 0.464 nan 8.360 nan 0.000 0.446 236 P HA 0.081 nan 4.420 nan 0.000 0.274 236 P C -0.451 176.844 177.300 -0.009 0.000 1.231 236 P CA -0.412 62.672 63.100 -0.026 0.000 0.790 236 P CB 0.891 32.558 31.700 -0.056 0.000 0.951 237 K N 0.700 121.101 120.400 0.002 0.000 2.185 237 K HA 0.573 4.898 4.320 0.009 0.000 0.271 237 K C 0.090 176.695 176.600 0.009 0.000 1.013 237 K CA -0.878 55.414 56.287 0.009 0.000 0.943 237 K CB 0.468 32.975 32.500 0.012 0.000 0.998 237 K HN 0.428 nan 8.250 nan 0.000 0.468 238 A N 1.966 124.794 122.820 0.015 0.000 2.511 238 A HA 0.322 4.647 4.320 0.009 0.000 0.242 238 A C -0.111 177.482 177.584 0.016 0.000 1.069 238 A CA 0.161 52.208 52.037 0.017 0.000 0.763 238 A CB -0.295 18.720 19.000 0.025 0.000 1.001 238 A HN 0.902 nan 8.150 nan 0.000 0.498 239 S N 0.964 116.673 115.700 0.015 0.000 2.587 239 S HA 0.723 5.198 4.470 0.009 0.000 0.269 239 S C -0.998 173.613 174.600 0.019 0.000 1.154 239 S CA -0.722 57.489 58.200 0.018 0.000 0.824 239 S CB 0.806 64.017 63.200 0.018 0.000 1.118 239 S HN 0.681 nan 8.310 nan 0.000 0.462 240 I N 1.042 121.627 120.570 0.024 0.000 2.498 240 I HA 0.693 4.869 4.170 0.009 0.000 0.290 240 I C 0.288 176.430 176.117 0.042 0.000 1.032 240 I CA -0.645 60.673 61.300 0.029 0.000 1.073 240 I CB 2.156 40.173 38.000 0.027 0.000 1.251 240 I HN 0.980 nan 8.210 nan 0.000 0.426 241 G N 2.932 111.764 108.800 0.052 0.000 2.519 241 G HA2 0.603 4.568 3.960 0.009 0.000 0.307 241 G HA3 0.603 4.568 3.960 0.009 0.000 0.307 241 G C -2.045 172.924 174.900 0.116 0.000 1.266 241 G CA -0.366 44.776 45.100 0.069 0.000 0.970 241 G HN 0.639 nan 8.290 nan 0.000 0.481 242 H N 0.469 119.549 119.070 0.016 0.000 2.667 242 H HA 0.610 5.171 4.556 0.009 0.000 0.353 242 H C -0.889 174.458 175.328 0.032 0.000 1.072 242 H CA -0.773 55.288 56.048 0.021 0.000 1.214 242 H CB 1.437 31.213 29.762 0.022 0.000 1.600 242 H HN 0.336 nan 8.280 nan 0.000 0.527 243 I N 4.094 124.333 120.570 -0.552 0.000 2.354 243 I HA 0.147 4.322 4.170 0.009 0.000 0.286 243 I C -0.180 175.656 176.117 -0.468 0.000 1.007 243 I CA -0.880 60.215 61.300 -0.342 0.000 1.167 243 I CB 1.316 39.214 38.000 -0.170 0.000 1.320 243 I HN 0.584 nan 8.210 nan 0.000 0.458 244 E N 5.981 126.055 120.200 -0.210 0.000 2.351 244 E HA 0.136 4.492 4.350 0.009 0.000 0.266 244 E C -1.568 175.106 176.600 0.123 0.000 1.031 244 E CA 0.583 56.980 56.400 -0.005 0.000 0.911 244 E CB 0.301 30.053 29.700 0.087 0.000 0.986 244 E HN 0.337 nan 8.360 nan 0.000 0.446 245 F N 7.615 127.542 119.950 -0.038 0.000 2.941 245 F HA 0.322 4.855 4.527 0.010 0.000 0.359 245 F C -1.886 173.924 175.800 0.017 0.000 1.231 245 F CA -2.225 55.766 58.000 -0.015 0.000 1.089 245 F CB 2.062 41.045 39.000 -0.030 0.000 1.407 245 F HN 0.437 nan 8.300 nan 0.000 0.538 246 P HA -0.105 nan 4.420 nan 0.000 0.231 246 P C 0.414 177.674 177.300 -0.067 0.000 1.154 246 P CA 0.655 63.690 63.100 -0.108 0.000 0.762 246 P CB -0.319 31.287 31.700 -0.156 0.000 0.790 247 S N -0.756 114.940 115.700 -0.007 0.000 2.617 247 S HA 0.080 4.556 4.470 0.009 0.000 0.255 247 S C 1.528 176.202 174.600 0.124 0.000 1.318 247 S CA 0.091 58.367 58.200 0.126 0.000 0.978 247 S CB 0.546 63.992 63.200 0.411 0.000 0.961 247 S HN 0.077 nan 8.310 nan 0.000 0.582 248 S N -0.246 115.520 115.700 0.109 0.000 2.501 248 S HA 0.125 4.601 4.470 0.009 0.000 0.220 248 S C 0.540 175.186 174.600 0.077 0.000 0.997 248 S CA -0.070 58.178 58.200 0.079 0.000 0.919 248 S CB -0.400 62.837 63.200 0.062 0.000 0.778 248 S HN 0.686 nan 8.310 nan 0.000 0.523 249 Q N 1.050 120.905 119.800 0.090 0.000 2.378 249 Q HA 0.416 4.762 4.340 0.009 0.000 0.276 249 Q C -0.847 175.198 176.000 0.075 0.000 1.083 249 Q CA -0.430 55.414 55.803 0.068 0.000 0.856 249 Q CB 1.886 30.662 28.738 0.062 0.000 1.383 249 Q HN 0.456 nan 8.270 nan 0.000 0.458 250 T N -2.318 112.267 114.554 0.053 0.000 2.824 250 T HA 0.438 4.793 4.350 0.009 0.000 0.282 250 T C -0.242 174.474 174.700 0.027 0.000 0.993 250 T CA -0.769 61.366 62.100 0.058 0.000 0.967 250 T CB 1.598 70.509 68.868 0.071 0.000 0.960 250 T HN 0.375 nan 8.240 nan 0.000 0.441 251 S N 3.531 119.237 115.700 0.011 0.000 2.475 251 S HA 0.657 5.132 4.470 0.009 0.000 0.281 251 S C -0.278 174.316 174.600 -0.009 0.000 1.198 251 S CA -0.774 57.418 58.200 -0.014 0.000 1.063 251 S CB -0.331 62.840 63.200 -0.049 0.000 0.972 251 S HN 0.649 nan 8.310 nan 0.000 0.486 255 A N 1.916 124.667 122.820 -0.116 0.000 2.566 255 A HA 0.943 5.269 4.320 0.009 0.000 0.290 255 A C -1.954 175.624 177.584 -0.009 0.000 1.071 255 A CA -0.223 51.760 52.037 -0.090 0.000 0.658 255 A CB 2.208 21.147 19.000 -0.101 0.000 1.285 255 A HN 0.829 nan 8.150 nan 0.000 0.427 256 Q N -0.002 119.826 119.800 0.047 0.000 2.804 256 Q HA 0.640 4.986 4.340 0.009 0.000 0.302 256 Q C -1.539 174.500 176.000 0.065 0.000 0.885 256 Q CA -1.038 54.793 55.803 0.046 0.000 0.759 256 Q CB 0.920 29.712 28.738 0.090 0.000 1.465 256 Q HN 0.647 nan 8.270 nan 0.000 0.432 257 L N 1.700 122.937 121.223 0.025 0.000 2.455 257 L HA 0.368 4.713 4.340 0.009 0.000 0.272 257 L C 0.804 177.792 176.870 0.198 0.000 1.174 257 L CA 0.525 55.397 54.840 0.054 0.000 0.869 257 L CB 0.177 42.237 42.059 0.002 0.000 1.130 257 L HN 0.911 nan 8.230 nan 0.000 0.474 258 G N 3.921 112.895 108.800 0.289 0.000 2.882 258 G HA2 0.564 4.530 3.960 0.009 0.000 0.164 258 G HA3 0.564 4.530 3.960 0.009 0.000 0.164 258 G C -0.184 174.913 174.900 0.329 0.000 1.429 258 G CA -0.656 44.736 45.100 0.486 0.000 1.059 258 G HN 0.628 nan 8.290 nan 0.000 0.581 259 I N -1.512 119.203 120.570 0.242 0.000 2.947 259 I HA 0.630 4.805 4.170 0.009 0.000 0.314 259 I C -1.043 175.112 176.117 0.064 0.000 1.028 259 I CA -1.171 60.139 61.300 0.017 0.000 1.077 259 I CB 2.100 39.920 38.000 -0.301 0.000 1.274 259 I HN 0.464 nan 8.210 nan 0.000 0.485 260 D N 1.221 121.636 120.400 0.025 0.000 2.294 260 D HA 0.268 4.913 4.640 0.009 0.000 0.250 260 D C 0.769 177.003 176.300 -0.111 0.000 1.058 260 D CA -0.795 53.212 54.000 0.012 0.000 0.950 260 D CB 1.201 42.033 40.800 0.053 0.000 1.158 260 D HN 0.576 nan 8.370 nan 0.000 0.453 261 R N 0.427 120.763 120.500 -0.273 0.000 2.117 261 R HA -0.165 4.180 4.340 0.009 0.000 0.243 261 R C 0.735 176.765 176.300 -0.450 0.000 1.143 261 R CA 1.981 57.754 56.100 -0.543 0.000 0.968 261 R CB -0.591 28.995 30.300 -1.189 0.000 0.863 261 R HN 0.710 nan 8.270 nan 0.000 0.444 262 D N -0.787 119.466 120.400 -0.245 0.000 2.325 262 D HA -0.030 4.616 4.640 0.009 0.000 0.225 262 D C -0.413 175.858 176.300 -0.048 0.000 1.096 262 D CA -0.204 53.711 54.000 -0.141 0.000 0.844 262 D CB -0.543 40.222 40.800 -0.058 0.000 0.925 262 D HN 0.133 nan 8.370 nan 0.000 0.513 263 D N 1.816 122.189 120.400 -0.044 0.000 2.424 263 D HA -0.018 4.627 4.640 0.009 0.000 0.244 263 D C -1.009 175.328 176.300 0.062 0.000 1.134 263 D CA -1.219 52.786 54.000 0.008 0.000 0.881 263 D CB 1.886 42.655 40.800 -0.051 0.000 1.191 263 D HN -0.018 nan 8.370 nan 0.000 0.445 264 P HA -0.127 nan 4.420 nan 0.000 0.218 264 P C 0.317 177.685 177.300 0.113 0.000 1.148 264 P CA 0.872 64.035 63.100 0.105 0.000 0.822 264 P CB 0.377 32.128 31.700 0.085 0.000 0.784 265 D N -1.612 118.844 120.400 0.092 0.000 2.324 265 D HA -0.065 4.581 4.640 0.009 0.000 0.235 265 D C 1.558 177.856 176.300 -0.003 0.000 1.095 265 D CA -0.029 54.007 54.000 0.059 0.000 0.871 265 D CB -0.768 40.113 40.800 0.135 0.000 0.906 265 D HN 0.180 nan 8.370 nan 0.000 0.522 266 Y N 2.301 122.563 120.300 -0.063 0.000 2.081 266 Y HA -0.338 4.219 4.550 0.012 0.000 0.280 266 Y C 2.292 178.219 175.900 0.046 0.000 1.163 266 Y CA 2.036 60.105 58.100 -0.051 0.000 1.135 266 Y CB -0.322 38.173 38.460 0.059 0.000 0.970 266 Y HN 0.038 nan 8.280 nan 0.000 0.498 267 A N 0.163 123.032 122.820 0.081 0.000 1.902 267 A HA -0.101 4.225 4.320 0.009 0.000 0.217 267 A C 2.435 179.924 177.584 -0.158 0.000 1.181 267 A CA 2.012 54.006 52.037 -0.073 0.000 0.623 267 A CB -1.505 17.383 19.000 -0.188 0.000 0.818 267 A HN 0.623 nan 8.150 nan 0.000 0.443 268 A N -0.093 122.665 122.820 -0.104 0.000 1.898 268 A HA 0.006 4.332 4.320 0.009 0.000 0.216 268 A C 2.300 179.843 177.584 -0.068 0.000 1.181 268 A CA 2.135 54.127 52.037 -0.075 0.000 0.620 268 A CB -1.162 17.817 19.000 -0.034 0.000 0.819 268 A HN 1.155 nan 8.150 nan 0.000 0.442 269 V N -2.846 116.983 119.914 -0.142 0.000 2.719 269 V HA -0.083 4.043 4.120 0.009 0.000 0.252 269 V C 2.073 178.118 176.094 -0.081 0.000 1.065 269 V CA 2.241 64.450 62.300 -0.151 0.000 1.086 269 V CB -0.816 30.677 31.823 -0.550 0.000 0.700 269 V HN 0.334 nan 8.190 nan 0.000 0.467 270 S N 0.908 116.479 115.700 -0.215 0.000 2.368 270 S HA -0.042 4.433 4.470 0.009 0.000 0.224 270 S C 1.775 176.389 174.600 0.022 0.000 1.029 270 S CA 1.873 59.997 58.200 -0.126 0.000 0.988 270 S CB -0.430 62.611 63.200 -0.264 0.000 0.838 270 S HN 0.555 nan 8.310 nan 0.000 0.462 271 L N 1.853 123.073 121.223 -0.005 0.000 2.109 271 L HA 0.110 4.455 4.340 0.009 0.000 0.207 271 L C 2.256 179.187 176.870 0.101 0.000 1.086 271 L CA 1.571 56.429 54.840 0.030 0.000 0.760 271 L CB -1.086 40.960 42.059 -0.022 0.000 0.910 271 L HN 0.327 nan 8.230 nan 0.000 0.437 272 G N -0.760 108.123 108.800 0.137 0.000 2.408 272 G HA2 -0.327 3.639 3.960 0.009 0.000 0.217 272 G HA3 -0.327 3.639 3.960 0.009 0.000 0.217 272 G C 1.521 176.605 174.900 0.306 0.000 1.150 272 G CA 0.745 46.005 45.100 0.267 0.000 0.776 272 G HN 0.509 nan 8.290 nan 0.000 0.542 273 N N 0.318 119.195 118.700 0.295 0.000 2.188 273 N HA -0.100 4.645 4.740 0.009 0.000 0.184 273 N C 2.260 177.867 175.510 0.161 0.000 1.018 273 N CA 1.101 54.331 53.050 0.300 0.000 0.858 273 N CB -0.147 38.603 38.487 0.438 0.000 0.989 273 N HN 0.430 nan 8.380 nan 0.000 0.426 274 Q N 0.416 120.296 119.800 0.134 0.000 2.061 274 Q HA -0.110 4.235 4.340 0.009 0.000 0.204 274 Q C 2.245 178.280 176.000 0.058 0.000 0.984 274 Q CA 1.555 57.410 55.803 0.088 0.000 0.846 274 Q CB -0.040 28.743 28.738 0.075 0.000 0.902 274 Q HN 0.481 nan 8.270 nan 0.000 0.421 275 I N 0.083 120.690 120.570 0.062 0.000 2.315 275 I HA -0.245 3.931 4.170 0.009 0.000 0.248 275 I C 2.203 178.250 176.117 -0.118 0.000 1.117 275 I CA 0.496 61.813 61.300 0.028 0.000 1.404 275 I CB -0.153 37.928 38.000 0.136 0.000 1.071 275 I HN 0.221 nan 8.210 nan 0.000 0.419 276 L N 0.657 121.730 121.223 -0.250 0.000 2.023 276 L HA 0.080 4.425 4.340 0.009 0.000 0.205 276 L C 1.533 178.320 176.870 -0.139 0.000 1.073 276 L CA 2.089 56.682 54.840 -0.412 0.000 0.745 276 L CB -0.498 41.293 42.059 -0.447 0.000 0.900 276 L HN 0.146 nan 8.230 nan 0.000 0.435 277 G N -1.266 107.517 108.800 -0.028 0.000 5.302 277 G HA2 0.414 4.379 3.960 0.009 0.000 0.223 277 G HA3 0.414 4.379 3.960 0.009 0.000 0.223 277 G C 0.346 175.310 174.900 0.106 0.000 0.832 277 G CA 0.067 45.176 45.100 0.016 0.000 0.714 277 G HN 0.654 nan 8.290 nan 0.000 0.444 278 G N 0.153 109.009 108.800 0.093 0.000 2.514 278 G HA2 0.529 4.494 3.960 0.009 0.000 0.245 278 G HA3 0.529 4.494 3.960 0.009 0.000 0.245 278 G C 0.756 175.742 174.900 0.142 0.000 1.488 278 G CA 0.070 45.233 45.100 0.105 0.000 1.063 278 G HN 0.574 nan 8.290 nan 0.000 0.557 279 G N -2.366 106.473 108.800 0.065 0.000 2.572 279 G HA2 0.611 4.576 3.960 0.009 0.000 0.261 279 G HA3 0.611 4.576 3.960 0.009 0.000 0.261 279 G C 0.417 175.325 174.900 0.013 0.000 1.197 279 G CA 0.710 45.834 45.100 0.040 0.000 0.870 279 G HN 1.910 nan 8.290 nan 0.000 0.548 280 G N -1.325 107.435 108.800 -0.067 0.000 2.662 280 G HA2 0.019 3.984 3.960 0.009 0.000 0.686 280 G HA3 0.019 3.984 3.960 0.009 0.000 0.686 280 G C -0.062 174.781 174.900 -0.095 0.000 1.271 280 G CA -0.264 44.736 45.100 -0.167 0.000 0.816 280 G HN 0.621 nan 8.290 nan 0.000 0.608 281 F N 1.286 121.265 119.950 0.049 0.000 2.789 281 F HA 0.287 4.818 4.527 0.006 0.000 0.300 281 F C 2.486 178.296 175.800 0.017 0.000 1.132 281 F CA 0.906 58.925 58.000 0.031 0.000 1.404 281 F CB 0.173 39.191 39.000 0.030 0.000 1.114 281 F HN 0.673 nan 8.300 nan 0.000 0.584 282 G N -0.416 108.485 108.800 0.168 0.000 2.712 282 G HA2 -0.053 3.913 3.960 0.009 0.000 0.212 282 G HA3 -0.053 3.913 3.960 0.009 0.000 0.212 282 G C 0.871 175.812 174.900 0.069 0.000 1.142 282 G CA 0.564 45.727 45.100 0.106 0.000 0.789 282 G HN 0.343 nan 8.290 nan 0.000 0.535 283 T N -1.667 112.922 114.554 0.058 0.000 2.855 283 T HA 0.161 4.516 4.350 0.009 0.000 0.322 283 T C 1.475 176.175 174.700 0.001 0.000 1.088 283 T CA -0.163 61.948 62.100 0.019 0.000 1.104 283 T CB 1.526 70.400 68.868 0.011 0.000 0.996 283 T HN 0.080 nan 8.240 nan 0.000 0.549 284 R N 0.947 121.421 120.500 -0.044 0.000 2.083 284 R HA 0.095 4.440 4.340 0.009 0.000 0.237 284 R C 1.059 177.340 176.300 -0.031 0.000 1.137 284 R CA 1.161 57.237 56.100 -0.039 0.000 0.951 284 R CB -1.190 29.045 30.300 -0.108 0.000 0.851 284 R HN 0.774 nan 8.270 nan 0.000 0.434 288 E N 1.510 121.705 120.200 -0.009 0.000 2.046 288 E HA 0.040 4.396 4.350 0.009 0.000 0.190 288 E C 2.091 178.675 176.600 -0.028 0.000 0.982 288 E CA 1.760 58.153 56.400 -0.012 0.000 0.800 288 E CB -0.405 29.294 29.700 -0.001 0.000 0.756 288 E HN 0.496 nan 8.360 nan 0.000 0.449 289 V N 1.073 120.963 119.914 -0.040 0.000 2.446 289 V HA -0.086 4.039 4.120 0.009 0.000 0.244 289 V C 2.509 178.557 176.094 -0.077 0.000 1.039 289 V CA 1.632 63.897 62.300 -0.059 0.000 1.045 289 V CB -0.357 31.422 31.823 -0.072 0.000 0.681 289 V HN 0.126 nan 8.190 nan 0.000 0.459 290 R N 0.231 120.687 120.500 -0.073 0.000 2.051 290 R HA -0.069 4.277 4.340 0.009 0.000 0.218 290 R C 2.383 178.631 176.300 -0.087 0.000 1.188 290 R CA 1.244 57.292 56.100 -0.087 0.000 0.992 290 R CB -0.236 30.032 30.300 -0.055 0.000 0.883 290 R HN 0.403 nan 8.270 nan 0.000 0.444 291 E N 1.113 121.269 120.200 -0.074 0.000 2.021 291 E HA -0.202 4.153 4.350 0.009 0.000 0.200 291 E C 1.690 178.254 176.600 -0.060 0.000 1.015 291 E CA 2.144 58.496 56.400 -0.079 0.000 0.824 291 E CB 0.056 29.726 29.700 -0.050 0.000 0.762 291 E HN 0.310 nan 8.360 nan 0.000 0.454 292 K N -0.989 119.385 120.400 -0.043 0.000 2.116 292 K HA 0.031 4.357 4.320 0.009 0.000 0.203 292 K C 2.295 178.872 176.600 -0.039 0.000 1.052 292 K CA 1.021 57.288 56.287 -0.034 0.000 0.952 292 K CB 0.069 32.556 32.500 -0.021 0.000 0.729 292 K HN -0.098 nan 8.250 nan 0.000 0.446 293 R N -0.499 119.972 120.500 -0.047 0.000 2.282 293 R HA 0.102 4.448 4.340 0.009 0.000 0.195 293 R C 0.441 176.700 176.300 -0.069 0.000 0.909 293 R CA 0.606 56.675 56.100 -0.051 0.000 1.039 293 R CB 0.764 31.036 30.300 -0.047 0.000 1.015 293 R HN 0.326 nan 8.270 nan 0.000 0.513 294 G N 1.034 109.781 108.800 -0.087 0.000 2.305 294 G HA2 -0.262 3.703 3.960 0.009 0.000 0.287 294 G HA3 -0.262 3.703 3.960 0.009 0.000 0.287 294 G C 0.341 175.146 174.900 -0.158 0.000 1.036 294 G CA 0.536 45.564 45.100 -0.120 0.000 0.887 294 G HN 0.336 nan 8.290 nan 0.000 0.505 295 L N -0.819 120.315 121.223 -0.148 0.000 2.592 295 L HA 0.383 4.729 4.340 0.009 0.000 0.227 295 L C 1.305 178.054 176.870 -0.201 0.000 1.127 295 L CA 1.015 55.766 54.840 -0.149 0.000 0.884 295 L CB 0.578 42.579 42.059 -0.098 0.000 1.065 295 L HN 0.424 nan 8.230 nan 0.000 0.457 296 T N -3.318 111.074 114.554 -0.270 0.000 2.733 296 T HA 0.254 4.609 4.350 0.009 0.000 0.312 296 T C -0.767 173.733 174.700 -0.334 0.000 1.590 296 T CA -0.437 61.485 62.100 -0.296 0.000 1.005 296 T CB 0.786 69.560 68.868 -0.156 0.000 1.528 296 T HN -0.111 nan 8.240 nan 0.000 0.496 297 Y N 0.690 120.986 120.300 -0.006 0.000 2.481 297 Y HA 0.556 5.110 4.550 0.007 0.000 0.258 297 Y C 1.419 177.345 175.900 0.042 0.000 1.103 297 Y CA 0.203 58.321 58.100 0.030 0.000 1.287 297 Y CB 1.013 39.504 38.460 0.051 0.000 1.108 297 Y HN 0.781 nan 8.280 nan 0.000 0.529 298 G N -0.088 108.755 108.800 0.071 0.000 2.659 298 G HA2 0.529 4.494 3.960 0.009 0.000 0.291 298 G HA3 0.529 4.494 3.960 0.009 0.000 0.291 298 G C -2.124 172.527 174.900 -0.413 0.000 1.379 298 G CA -0.444 44.571 45.100 -0.142 0.000 1.254 298 G HN -0.196 nan 8.290 nan 0.000 0.590 299 V N 2.611 122.054 119.914 -0.785 0.000 2.525 299 V HA 0.640 4.765 4.120 0.009 0.000 0.299 299 V C -1.205 174.386 176.094 -0.839 0.000 1.034 299 V CA -0.837 61.124 62.300 -0.564 0.000 0.863 299 V CB 1.038 32.687 31.823 -0.289 0.000 0.999 299 V HN 0.691 nan 8.190 nan 0.000 0.423 300 Y N 1.737 122.002 120.300 -0.060 0.000 2.545 300 Y HA 0.781 5.334 4.550 0.006 0.000 0.348 300 Y C 0.380 176.193 175.900 -0.145 0.000 1.002 300 Y CA -0.839 57.213 58.100 -0.080 0.000 1.039 300 Y CB 2.497 40.915 38.460 -0.071 0.000 1.271 300 Y HN 0.676 nan 8.280 nan 0.000 0.467 301 S N 0.270 115.970 115.700 -0.001 0.000 2.599 301 S HA 1.012 5.488 4.470 0.009 0.000 0.287 301 S C -0.529 173.970 174.600 -0.169 0.000 1.105 301 S CA -0.393 57.681 58.200 -0.211 0.000 0.899 301 S CB 2.298 65.401 63.200 -0.162 0.000 1.100 301 S HN 1.413 nan 8.310 nan 0.000 0.482 302 G N 0.288 108.853 108.800 -0.392 0.000 2.411 302 G HA2 0.490 4.455 3.960 0.009 0.000 0.295 302 G HA3 0.490 4.455 3.960 0.009 0.000 0.295 302 G C -1.903 172.874 174.900 -0.205 0.000 1.542 302 G CA -0.871 44.140 45.100 -0.148 0.000 0.814 302 G HN 0.534 nan 8.290 nan 0.000 0.557 303 F N 0.503 120.527 119.950 0.123 0.000 2.399 303 F HA 0.614 5.145 4.527 0.007 0.000 0.334 303 F C 0.909 176.755 175.800 0.077 0.000 1.097 303 F CA -0.287 57.811 58.000 0.163 0.000 1.076 303 F CB 2.658 41.776 39.000 0.196 0.000 1.162 303 F HN 0.241 nan 8.300 nan 0.000 0.495 304 T N 3.880 118.582 114.554 0.246 0.000 3.401 304 T HA 0.298 4.654 4.350 0.009 0.000 0.341 304 T C -2.419 172.343 174.700 0.102 0.000 1.674 304 T CA -1.250 60.916 62.100 0.111 0.000 1.600 304 T CB 0.340 69.222 68.868 0.022 0.000 0.974 304 T HN 0.176 nan 8.240 nan 0.000 0.672 308 A N 1.007 124.084 122.820 0.429 0.000 2.263 308 A HA 0.712 5.038 4.320 0.009 0.000 0.318 308 A C -0.704 177.094 177.584 0.357 0.000 1.111 308 A CA -0.497 51.734 52.037 0.323 0.000 0.901 308 A CB 0.631 19.773 19.000 0.237 0.000 1.280 308 A HN 0.297 nan 8.150 nan 0.000 0.503 309 R N 0.170 120.832 120.500 0.269 0.000 2.473 309 R HA 0.209 4.555 4.340 0.009 0.000 0.315 309 R C 0.708 177.241 176.300 0.388 0.000 0.972 309 R CA 0.607 56.864 56.100 0.261 0.000 1.047 309 R CB -0.082 30.332 30.300 0.190 0.000 0.932 309 R HN 0.768 nan 8.270 nan 0.000 0.411 310 G N 4.416 113.397 108.800 0.302 0.000 2.547 310 G HA2 0.374 4.339 3.960 0.009 0.000 0.291 310 G HA3 0.374 4.339 3.960 0.009 0.000 0.291 310 G C -2.316 172.778 174.900 0.323 0.000 1.211 310 G CA -1.082 44.191 45.100 0.287 0.000 0.950 310 G HN 0.368 nan 8.290 nan 0.000 0.504 311 P HA 0.406 nan 4.420 nan 0.000 0.281 311 P C -1.210 176.183 177.300 0.155 0.000 1.264 311 P CA -0.486 62.735 63.100 0.201 0.000 0.824 311 P CB 1.831 33.633 31.700 0.169 0.000 1.092 315 N N 7.444 126.062 118.700 -0.137 0.000 2.277 315 N HA 0.884 5.630 4.740 0.009 0.000 0.286 315 N C -1.559 173.918 175.510 -0.056 0.000 1.140 315 N CA -0.692 52.309 53.050 -0.082 0.000 0.799 315 N CB 3.189 41.645 38.487 -0.053 0.000 1.596 315 N HN 0.720 nan 8.380 nan 0.000 0.473 316 L N -2.819 118.375 121.223 -0.049 0.000 2.999 316 L HA 0.607 4.952 4.340 0.009 0.000 0.274 316 L C -1.722 175.133 176.870 -0.026 0.000 1.044 316 L CA -0.951 53.861 54.840 -0.047 0.000 0.943 316 L CB 2.171 44.176 42.059 -0.090 0.000 1.522 316 L HN 0.692 nan 8.230 nan 0.000 0.400 317 Q N 0.729 120.519 119.800 -0.017 0.000 2.347 317 Q HA 0.778 5.124 4.340 0.009 0.000 0.271 317 Q C -1.480 174.505 176.000 -0.024 0.000 1.064 317 Q CA -0.141 55.660 55.803 -0.004 0.000 0.800 317 Q CB 2.664 31.417 28.738 0.025 0.000 1.304 317 Q HN 0.942 nan 8.270 nan 0.000 0.438 318 T N -0.466 114.076 114.554 -0.021 0.000 2.787 318 T HA 0.553 4.908 4.350 0.009 0.000 0.297 318 T C -0.660 174.030 174.700 -0.017 0.000 1.221 318 T CA -1.099 60.975 62.100 -0.043 0.000 1.006 318 T CB 1.030 69.868 68.868 -0.051 0.000 1.328 318 T HN 0.650 nan 8.240 nan 0.000 0.509 319 R N 0.467 120.950 120.500 -0.028 0.000 2.570 319 R HA 0.449 4.794 4.340 0.009 0.000 0.277 319 R C 1.705 178.008 176.300 0.005 0.000 1.039 319 R CA 0.137 56.234 56.100 -0.006 0.000 1.065 319 R CB 0.255 30.545 30.300 -0.017 0.000 0.964 319 R HN 0.844 nan 8.270 nan 0.000 0.428 320 A N 3.821 126.655 122.820 0.024 0.000 1.917 320 A HA -0.231 4.095 4.320 0.009 0.000 0.219 320 A C 0.844 178.437 177.584 0.016 0.000 1.182 320 A CA 1.654 53.711 52.037 0.033 0.000 0.633 320 A CB -0.618 18.412 19.000 0.049 0.000 0.819 320 A HN 0.877 nan 8.150 nan 0.000 0.448 324 E N 2.728 122.920 120.200 -0.014 0.000 2.058 324 E HA 0.127 4.483 4.350 0.009 0.000 0.194 324 E C 2.064 178.657 176.600 -0.013 0.000 0.997 324 E CA 1.729 58.118 56.400 -0.017 0.000 0.801 324 E CB -0.871 28.815 29.700 -0.023 0.000 0.746 324 E HN 0.693 nan 8.360 nan 0.000 0.450 325 G N -0.125 108.667 108.800 -0.014 0.000 2.408 325 G HA2 -0.188 3.778 3.960 0.009 0.000 0.215 325 G HA3 -0.188 3.778 3.960 0.009 0.000 0.215 325 G C 1.608 176.501 174.900 -0.013 0.000 1.156 325 G CA 1.077 46.170 45.100 -0.012 0.000 0.793 325 G HN 0.230 nan 8.290 nan 0.000 0.535 326 T N 1.293 115.836 114.554 -0.018 0.000 2.788 326 T HA -0.112 4.243 4.350 0.009 0.000 0.268 326 T C 2.221 176.911 174.700 -0.017 0.000 1.044 326 T CA 1.096 63.182 62.100 -0.023 0.000 1.139 326 T CB -0.165 68.683 68.868 -0.034 0.000 0.867 326 T HN 0.140 nan 8.240 nan 0.000 0.454 327 L N 1.163 122.379 121.223 -0.012 0.000 2.083 327 L HA -0.024 4.321 4.340 0.009 0.000 0.209 327 L C 2.108 178.981 176.870 0.004 0.000 1.083 327 L CA 1.752 56.587 54.840 -0.008 0.000 0.752 327 L CB -0.443 41.614 42.059 -0.005 0.000 0.899 327 L HN -0.053 nan 8.230 nan 0.000 0.433 328 K N -0.443 119.961 120.400 0.006 0.000 2.057 328 K HA -0.138 4.188 4.320 0.009 0.000 0.206 328 K C 2.100 178.715 176.600 0.024 0.000 1.050 328 K CA 1.547 57.844 56.287 0.016 0.000 0.935 328 K CB -0.991 31.515 32.500 0.010 0.000 0.715 328 K HN 0.318 nan 8.250 nan 0.000 0.439 329 L N 1.311 122.543 121.223 0.014 0.000 1.989 329 L HA -0.154 4.191 4.340 0.009 0.000 0.211 329 L C 2.181 179.070 176.870 0.032 0.000 1.071 329 L CA 1.470 56.320 54.840 0.017 0.000 0.749 329 L CB -0.622 41.437 42.059 0.000 0.000 0.890 329 L HN -0.134 nan 8.230 nan 0.000 0.431 330 V N -0.190 119.737 119.914 0.021 0.000 2.332 330 V HA -0.359 3.767 4.120 0.009 0.000 0.248 330 V C 2.632 178.781 176.094 0.092 0.000 1.055 330 V CA 2.212 64.531 62.300 0.032 0.000 1.038 330 V CB -0.744 31.073 31.823 -0.010 0.000 0.651 330 V HN 0.593 nan 8.190 nan 0.000 0.450 331 Q N -0.563 119.287 119.800 0.085 0.000 2.084 331 Q HA -0.225 4.120 4.340 0.009 0.000 0.202 331 Q C 2.091 178.199 176.000 0.180 0.000 0.978 331 Q CA 1.776 57.667 55.803 0.147 0.000 0.844 331 Q CB -0.266 28.531 28.738 0.098 0.000 0.898 331 Q HN 0.667 nan 8.270 nan 0.000 0.426 332 D N 0.023 120.489 120.400 0.110 0.000 2.117 332 D HA -0.119 4.527 4.640 0.009 0.000 0.197 332 D C 2.030 178.391 176.300 0.103 0.000 0.987 332 D CA 0.961 55.014 54.000 0.088 0.000 0.829 332 D CB -0.099 40.733 40.800 0.054 0.000 0.961 332 D HN 0.065 nan 8.370 nan 0.000 0.460 333 V N 1.148 121.131 119.914 0.114 0.000 2.407 333 V HA -0.233 3.893 4.120 0.009 0.000 0.248 333 V C 2.176 178.387 176.094 0.196 0.000 1.055 333 V CA 1.212 63.585 62.300 0.122 0.000 1.049 333 V CB -0.539 31.339 31.823 0.092 0.000 0.662 333 V HN 0.063 nan 8.190 nan 0.000 0.455 334 F N 1.498 121.492 119.950 0.074 0.000 2.113 334 F HA -0.081 4.450 4.527 0.007 0.000 0.297 334 F C 2.285 178.160 175.800 0.124 0.000 1.103 334 F CA 1.290 59.357 58.000 0.113 0.000 1.248 334 F CB -0.732 38.328 39.000 0.100 0.000 0.999 334 F HN 0.071 nan 8.300 nan 0.000 0.475 335 A N 0.064 122.901 122.820 0.028 0.000 1.883 335 A HA -0.256 4.069 4.320 0.009 0.000 0.217 335 A C 2.098 179.624 177.584 -0.096 0.000 1.186 335 A CA 1.957 53.935 52.037 -0.098 0.000 0.624 335 A CB -1.082 17.928 19.000 0.016 0.000 0.822 335 A HN 0.478 nan 8.150 nan 0.000 0.444 336 E N -1.105 119.092 120.200 -0.006 0.000 2.118 336 E HA -0.232 4.124 4.350 0.009 0.000 0.195 336 E C 1.749 178.357 176.600 0.012 0.000 0.992 336 E CA 1.804 58.209 56.400 0.008 0.000 0.804 336 E CB -0.602 29.125 29.700 0.047 0.000 0.741 336 E HN 0.653 nan 8.360 nan 0.000 0.458 337 Y N 0.537 120.778 120.300 -0.098 0.000 2.163 337 Y HA -0.063 4.491 4.550 0.006 0.000 0.288 337 Y C 1.961 177.766 175.900 -0.157 0.000 1.136 337 Y CA 1.782 59.825 58.100 -0.095 0.000 1.147 337 Y CB -0.235 38.195 38.460 -0.050 0.000 0.987 337 Y HN 0.065 nan 8.280 nan 0.000 0.509 338 L N 0.147 121.199 121.223 -0.285 0.000 2.141 338 L HA -0.205 4.141 4.340 0.009 0.000 0.209 338 L C 2.551 179.260 176.870 -0.268 0.000 1.094 338 L CA 1.674 56.300 54.840 -0.357 0.000 0.763 338 L CB -0.524 41.276 42.059 -0.433 0.000 0.908 338 L HN 0.175 nan 8.230 nan 0.000 0.437 339 K N 0.235 120.513 120.400 -0.203 0.000 2.001 339 K HA -0.134 4.191 4.320 0.009 0.000 0.208 339 K C 1.570 178.087 176.600 -0.139 0.000 1.048 339 K CA 1.500 57.701 56.287 -0.142 0.000 0.932 339 K CB 0.151 32.594 32.500 -0.096 0.000 0.715 339 K HN 0.272 nan 8.250 nan 0.000 0.437 340 N N -0.337 118.275 118.700 -0.146 0.000 2.282 340 N HA 0.097 4.842 4.740 0.009 0.000 0.185 340 N C 0.373 175.772 175.510 -0.184 0.000 1.099 340 N CA 0.868 53.841 53.050 -0.129 0.000 0.878 340 N CB 1.120 39.562 38.487 -0.074 0.000 0.993 340 N HN 0.409 nan 8.380 nan 0.000 0.481 341 G N 1.896 110.495 108.800 -0.334 0.000 2.782 341 G HA2 -0.206 3.759 3.960 0.009 0.000 0.228 341 G HA3 -0.206 3.759 3.960 0.009 0.000 0.228 341 G C -2.904 171.784 174.900 -0.352 0.000 1.372 341 G CA -0.727 44.097 45.100 -0.460 0.000 0.862 341 G HN 0.108 nan 8.290 nan 0.000 0.547 342 P HA 0.439 nan 4.420 nan 0.000 0.282 342 P C 0.425 177.736 177.300 0.019 0.000 1.259 342 P CA 0.311 63.437 63.100 0.043 0.000 0.826 342 P CB 1.213 32.998 31.700 0.143 0.000 1.064 343 T N -1.251 113.335 114.554 0.054 0.000 2.899 343 T HA 0.112 4.468 4.350 0.009 0.000 0.284 343 T C 1.441 176.155 174.700 0.025 0.000 1.004 343 T CA -0.478 61.639 62.100 0.028 0.000 1.043 343 T CB 0.511 69.400 68.868 0.035 0.000 1.013 343 T HN 0.248 nan 8.240 nan 0.000 0.518 344 Q N 0.686 120.493 119.800 0.011 0.000 2.112 344 Q HA -0.171 4.175 4.340 0.009 0.000 0.206 344 Q C 2.180 178.189 176.000 0.015 0.000 0.987 344 Q CA 1.939 57.747 55.803 0.008 0.000 0.858 344 Q CB -0.467 28.273 28.738 0.002 0.000 0.905 344 Q HN 0.912 nan 8.270 nan 0.000 0.420 345 K N 0.767 121.178 120.400 0.020 0.000 2.009 345 K HA -0.192 4.133 4.320 0.009 0.000 0.210 345 K C 1.819 178.438 176.600 0.031 0.000 1.049 345 K CA 1.685 57.986 56.287 0.023 0.000 0.929 345 K CB -0.005 32.510 32.500 0.025 0.000 0.714 345 K HN 0.210 nan 8.250 nan 0.000 0.440 346 E N 0.527 120.753 120.200 0.044 0.000 2.085 346 E HA -0.228 4.128 4.350 0.009 0.000 0.194 346 E C 2.098 178.730 176.600 0.053 0.000 0.994 346 E CA 1.283 57.718 56.400 0.059 0.000 0.801 346 E CB -0.162 29.593 29.700 0.092 0.000 0.743 346 E HN 0.246 nan 8.360 nan 0.000 0.453 347 L N 1.526 122.776 121.223 0.044 0.000 2.017 347 L HA -0.184 4.162 4.340 0.009 0.000 0.208 347 L C 1.686 178.565 176.870 0.015 0.000 1.073 347 L CA 1.838 56.696 54.840 0.030 0.000 0.745 347 L CB -0.195 41.873 42.059 0.015 0.000 0.894 347 L HN -0.018 nan 8.230 nan 0.000 0.432 348 D N -0.370 120.037 120.400 0.012 0.000 2.097 348 D HA -0.177 4.468 4.640 0.009 0.000 0.197 348 D C 1.738 178.044 176.300 0.010 0.000 0.984 348 D CA 1.552 55.556 54.000 0.006 0.000 0.826 348 D CB -0.177 40.626 40.800 0.005 0.000 0.973 348 D HN 0.410 nan 8.370 nan 0.000 0.460 349 D N 0.804 121.214 120.400 0.018 0.000 2.104 349 D HA -0.120 4.525 4.640 0.009 0.000 0.194 349 D C 2.026 178.338 176.300 0.020 0.000 0.994 349 D CA 1.481 55.493 54.000 0.020 0.000 0.830 349 D CB -0.339 40.478 40.800 0.028 0.000 0.959 349 D HN 0.138 nan 8.370 nan 0.000 0.452 350 A N 0.775 123.610 122.820 0.025 0.000 1.877 350 A HA -0.238 4.088 4.320 0.009 0.000 0.216 350 A C 2.019 179.611 177.584 0.012 0.000 1.186 350 A CA 1.786 53.838 52.037 0.025 0.000 0.620 350 A CB -0.484 18.538 19.000 0.036 0.000 0.822 350 A HN 0.146 nan 8.150 nan 0.000 0.443 351 K N -0.814 119.586 120.400 0.000 0.000 2.063 351 K HA -0.164 4.162 4.320 0.009 0.000 0.208 351 K C 2.353 178.949 176.600 -0.007 0.000 1.048 351 K CA 1.634 57.912 56.287 -0.016 0.000 0.928 351 K CB -0.179 32.305 32.500 -0.026 0.000 0.713 351 K HN 0.486 nan 8.250 nan 0.000 0.442 352 R N 1.478 121.978 120.500 -0.000 0.000 2.075 352 R HA -0.147 4.199 4.340 0.009 0.000 0.232 352 R C 1.819 178.124 176.300 0.007 0.000 1.126 352 R CA 1.640 57.742 56.100 0.003 0.000 0.963 352 R CB 0.053 30.356 30.300 0.005 0.000 0.858 352 R HN 0.240 nan 8.270 nan 0.000 0.435 353 E N 0.268 120.474 120.200 0.011 0.000 2.077 353 E HA -0.219 4.137 4.350 0.009 0.000 0.193 353 E C 1.972 178.584 176.600 0.020 0.000 0.989 353 E CA 1.163 57.571 56.400 0.013 0.000 0.800 353 E CB -0.121 29.588 29.700 0.015 0.000 0.746 353 E HN 0.191 nan 8.360 nan 0.000 0.452 354 L N 1.136 122.373 121.223 0.025 0.000 2.017 354 L HA -0.156 4.189 4.340 0.009 0.000 0.208 354 L C 2.252 179.147 176.870 0.042 0.000 1.073 354 L CA 2.067 56.933 54.840 0.044 0.000 0.745 354 L CB -0.757 41.324 42.059 0.037 0.000 0.894 354 L HN 0.044 nan 8.230 nan 0.000 0.432 355 A N -0.564 122.268 122.820 0.020 0.000 1.873 355 A HA -0.148 4.178 4.320 0.009 0.000 0.218 355 A C 2.314 179.910 177.584 0.020 0.000 1.193 355 A CA 1.993 54.039 52.037 0.016 0.000 0.629 355 A CB -1.703 17.297 19.000 0.001 0.000 0.826 355 A HN 0.544 nan 8.150 nan 0.000 0.447 356 G N -0.624 108.185 108.800 0.014 0.000 2.604 356 G HA2 -0.099 3.866 3.960 0.009 0.000 0.216 356 G HA3 -0.099 3.866 3.960 0.009 0.000 0.216 356 G C 1.366 176.275 174.900 0.015 0.000 1.265 356 G CA 1.324 46.431 45.100 0.012 0.000 0.804 356 G HN 0.768 nan 8.290 nan 0.000 0.579 362 T N 1.077 115.632 114.554 0.001 0.000 3.054 362 T HA 0.575 4.931 4.350 0.009 0.000 0.255 362 T C 0.750 175.449 174.700 -0.002 0.000 1.035 362 T CA 0.684 62.784 62.100 -0.000 0.000 0.941 362 T CB -0.123 68.745 68.868 0.001 0.000 1.026 362 T HN 0.834 nan 8.240 nan 0.000 0.533 363 A N 2.076 124.895 122.820 -0.002 0.000 2.520 363 A HA 0.550 4.876 4.320 0.009 0.000 0.245 363 A C 0.872 178.451 177.584 -0.008 0.000 1.072 363 A CA -0.103 51.931 52.037 -0.004 0.000 0.761 363 A CB 0.014 19.012 19.000 -0.003 0.000 1.004 363 A HN 0.697 nan 8.150 nan 0.000 0.499 364 S N 2.627 118.321 115.700 -0.010 0.000 2.624 364 S HA 0.150 4.625 4.470 0.009 0.000 0.263 364 S C 0.898 175.491 174.600 -0.011 0.000 1.287 364 S CA -0.376 57.817 58.200 -0.011 0.000 0.990 364 S CB 0.461 63.652 63.200 -0.015 0.000 0.950 364 S HN 0.670 nan 8.310 nan 0.000 0.561 365 N N 1.303 119.999 118.700 -0.007 0.000 2.120 365 N HA -0.079 4.666 4.740 0.009 0.000 0.188 365 N C 1.950 177.454 175.510 -0.011 0.000 1.024 365 N CA 1.663 54.714 53.050 0.000 0.000 0.852 365 N CB -1.281 37.217 38.487 0.019 0.000 1.003 365 N HN 0.806 nan 8.380 nan 0.000 0.424 366 A N 1.198 124.004 122.820 -0.024 0.000 1.902 366 A HA -0.143 4.183 4.320 0.009 0.000 0.217 366 A C 1.842 179.406 177.584 -0.033 0.000 1.181 366 A CA 1.549 53.565 52.037 -0.035 0.000 0.623 366 A CB -0.384 18.589 19.000 -0.045 0.000 0.818 366 A HN 0.144 nan 8.150 nan 0.000 0.443 367 D N -0.013 120.371 120.400 -0.028 0.000 2.117 367 D HA -0.105 4.540 4.640 0.009 0.000 0.198 367 D C 1.980 178.266 176.300 -0.024 0.000 0.982 367 D CA 1.042 55.026 54.000 -0.028 0.000 0.828 367 D CB -0.209 40.577 40.800 -0.022 0.000 0.967 367 D HN 0.315 nan 8.370 nan 0.000 0.464 368 I N 0.946 121.505 120.570 -0.018 0.000 2.142 368 I HA -0.172 4.003 4.170 0.009 0.000 0.240 368 I C 2.676 178.783 176.117 -0.018 0.000 1.078 368 I CA 0.658 61.949 61.300 -0.016 0.000 1.343 368 I CB -1.245 36.742 38.000 -0.020 0.000 1.046 368 I HN -0.089 nan 8.210 nan 0.000 0.405 369 V N 1.579 121.484 119.914 -0.015 0.000 2.469 369 V HA -0.220 3.905 4.120 0.009 0.000 0.251 369 V C 2.484 178.561 176.094 -0.028 0.000 1.064 369 V CA 2.210 64.502 62.300 -0.014 0.000 1.066 369 V CB -0.884 30.937 31.823 -0.004 0.000 0.667 369 V HN 0.508 nan 8.190 nan 0.000 0.461 370 G N -1.460 107.319 108.800 -0.035 0.000 2.418 370 G HA2 -0.237 3.728 3.960 0.009 0.000 0.217 370 G HA3 -0.237 3.728 3.960 0.009 0.000 0.217 370 G C 1.433 176.306 174.900 -0.045 0.000 1.158 370 G CA 0.703 45.775 45.100 -0.047 0.000 0.771 370 G HN 0.512 nan 8.290 nan 0.000 0.545 371 Q N 0.122 119.903 119.800 -0.032 0.000 2.119 371 Q HA 0.101 4.447 4.340 0.009 0.000 0.201 371 Q C 2.783 178.769 176.000 -0.023 0.000 0.972 371 Q CA 0.537 56.327 55.803 -0.021 0.000 0.847 371 Q CB -0.451 28.294 28.738 0.011 0.000 0.903 371 Q HN 0.479 nan 8.270 nan 0.000 0.433 372 L N -0.183 121.027 121.223 -0.021 0.000 2.046 372 L HA -0.137 4.208 4.340 0.009 0.000 0.208 372 L C 2.329 179.172 176.870 -0.046 0.000 1.077 372 L CA 1.320 56.143 54.840 -0.029 0.000 0.747 372 L CB -0.942 41.100 42.059 -0.030 0.000 0.896 372 L HN 0.287 nan 8.230 nan 0.000 0.432 373 G N -0.181 108.589 108.800 -0.050 0.000 2.421 373 G HA2 -0.105 3.861 3.960 0.009 0.000 0.216 373 G HA3 -0.105 3.861 3.960 0.009 0.000 0.216 373 G C 0.966 175.837 174.900 -0.048 0.000 1.171 373 G CA 0.621 45.684 45.100 -0.063 0.000 0.775 373 G HN 0.456 nan 8.290 nan 0.000 0.543 377 F N 1.367 121.155 119.950 -0.271 0.000 2.134 377 F HA 0.153 4.686 4.527 0.009 0.000 0.299 377 F C 1.867 177.381 175.800 -0.477 0.000 1.097 377 F CA 1.426 59.169 58.000 -0.427 0.000 1.264 377 F CB 0.228 38.850 39.000 -0.630 0.000 1.001 377 F HN 0.167 nan 8.300 nan 0.000 0.479 378 Y N 0.436 120.727 120.300 -0.016 0.000 2.468 378 Y HA 0.219 4.775 4.550 0.010 0.000 0.268 378 Y C 0.486 176.300 175.900 -0.144 0.000 1.177 378 Y CA -0.498 57.540 58.100 -0.102 0.000 1.265 378 Y CB -0.982 37.429 38.460 -0.081 0.000 1.103 378 Y HN 0.001 nan 8.280 nan 0.000 0.522 379 N N 1.046 119.717 118.700 -0.047 0.000 2.714 379 N HA -0.202 4.544 4.740 0.009 0.000 0.253 379 N C -0.850 174.638 175.510 -0.038 0.000 1.024 379 N CA 0.650 53.668 53.050 -0.054 0.000 0.726 379 N CB -1.391 37.060 38.487 -0.059 0.000 0.908 379 N HN 0.379 nan 8.380 nan 0.000 0.542 380 L N 0.718 121.899 121.223 -0.069 0.000 2.421 380 L HA 0.461 4.806 4.340 0.009 0.000 0.263 380 L C -1.099 175.772 176.870 0.000 0.000 1.122 380 L CA -1.566 53.216 54.840 -0.096 0.000 0.804 380 L CB 0.226 42.065 42.059 -0.366 0.000 1.150 380 L HN 0.007 nan 8.230 nan 0.000 0.457 381 P HA -0.067 nan 4.420 nan 0.000 0.267 381 P C 0.561 177.929 177.300 0.114 0.000 1.200 381 P CA -0.354 62.805 63.100 0.099 0.000 0.772 381 P CB 0.998 32.774 31.700 0.126 0.000 0.855 382 L N 3.121 124.391 121.223 0.077 0.000 2.187 382 L HA -0.169 4.177 4.340 0.009 0.000 0.213 382 L C 1.945 178.870 176.870 0.091 0.000 1.100 382 L CA 2.299 57.182 54.840 0.072 0.000 0.765 382 L CB -0.922 41.169 42.059 0.055 0.000 0.904 382 L HN 0.508 nan 8.230 nan 0.000 0.437 383 S N -2.679 113.080 115.700 0.098 0.000 2.614 383 S HA -0.041 4.435 4.470 0.009 0.000 0.230 383 S C 1.632 176.296 174.600 0.107 0.000 0.952 383 S CA -0.314 57.936 58.200 0.083 0.000 0.949 383 S CB -0.893 62.340 63.200 0.056 0.000 0.786 383 S HN 0.474 nan 8.310 nan 0.000 0.478 384 Y N 2.708 123.033 120.300 0.042 0.000 2.102 384 Y HA -0.227 4.330 4.550 0.011 0.000 0.280 384 Y C 1.695 177.654 175.900 0.099 0.000 1.178 384 Y CA 1.814 59.952 58.100 0.062 0.000 1.146 384 Y CB -0.527 37.950 38.460 0.029 0.000 0.968 384 Y HN 0.301 nan 8.280 nan 0.000 0.504 385 L N -0.306 120.947 121.223 0.050 0.000 1.971 385 L HA -0.277 4.069 4.340 0.009 0.000 0.215 385 L C 2.353 179.212 176.870 -0.018 0.000 1.072 385 L CA 2.082 56.919 54.840 -0.005 0.000 0.758 385 L CB -0.775 41.318 42.059 0.056 0.000 0.889 385 L HN 0.182 nan 8.230 nan 0.000 0.433 386 E N 0.142 120.341 120.200 -0.001 0.000 2.118 386 E HA -0.207 4.148 4.350 0.009 0.000 0.195 386 E C 1.828 178.412 176.600 -0.027 0.000 0.992 386 E CA 1.337 57.735 56.400 -0.003 0.000 0.804 386 E CB -0.284 29.418 29.700 0.004 0.000 0.741 386 E HN 0.451 nan 8.360 nan 0.000 0.458 387 D N -0.081 120.290 120.400 -0.049 0.000 2.144 387 D HA -0.097 4.549 4.640 0.009 0.000 0.200 387 D C 0.763 176.999 176.300 -0.106 0.000 0.978 387 D CA 0.434 54.395 54.000 -0.064 0.000 0.833 387 D CB -0.317 40.460 40.800 -0.039 0.000 0.961 387 D HN 0.079 nan 8.370 nan 0.000 0.470 391 Q N 0.608 120.311 119.800 -0.162 0.000 2.061 391 Q HA -0.093 4.252 4.340 0.009 0.000 0.204 391 Q C 1.719 177.583 176.000 -0.226 0.000 0.984 391 Q CA 2.359 58.060 55.803 -0.170 0.000 0.846 391 Q CB -0.086 28.556 28.738 -0.160 0.000 0.902 391 Q HN 0.248 nan 8.270 nan 0.000 0.421 392 S N 0.773 116.249 115.700 -0.373 0.000 2.351 392 S HA -0.176 4.299 4.470 0.009 0.000 0.220 392 S C 1.830 176.304 174.600 -0.211 0.000 1.035 392 S CA 1.113 59.084 58.200 -0.382 0.000 1.031 392 S CB -0.234 62.608 63.200 -0.597 0.000 0.928 392 S HN 0.337 nan 8.310 nan 0.000 0.433 393 Q N 0.729 120.425 119.800 -0.173 0.000 2.364 393 Q HA -0.039 4.307 4.340 0.009 0.000 0.209 393 Q C 1.364 177.314 176.000 -0.083 0.000 0.977 393 Q CA 0.936 56.676 55.803 -0.104 0.000 0.885 393 Q CB -0.275 28.414 28.738 -0.081 0.000 0.941 393 Q HN 0.664 nan 8.270 nan 0.000 0.464 394 E N -0.374 119.770 120.200 -0.093 0.000 2.476 394 E HA 0.139 4.495 4.350 0.009 0.000 0.199 394 E C -0.020 176.542 176.600 -0.064 0.000 1.021 394 E CA -0.289 56.070 56.400 -0.069 0.000 0.907 394 E CB 0.455 30.117 29.700 -0.064 0.000 0.974 394 E HN 0.222 nan 8.360 nan 0.000 0.489 395 L N 2.073 123.250 121.223 -0.077 0.000 2.485 395 L HA 0.035 4.381 4.340 0.009 0.000 0.275 395 L C 0.839 177.681 176.870 -0.047 0.000 1.207 395 L CA 0.200 55.001 54.840 -0.064 0.000 0.855 395 L CB 0.257 42.272 42.059 -0.074 0.000 1.114 395 L HN 0.083 nan 8.230 nan 0.000 0.485 396 T N -1.303 113.227 114.554 -0.040 0.000 2.952 396 T HA 0.328 4.684 4.350 0.009 0.000 0.286 396 T C 1.095 175.774 174.700 -0.035 0.000 1.024 396 T CA -0.979 61.101 62.100 -0.034 0.000 1.029 396 T CB 1.754 70.603 68.868 -0.032 0.000 1.094 396 T HN 0.200 nan 8.240 nan 0.000 0.515 397 V N 1.695 121.589 119.914 -0.033 0.000 2.392 397 V HA -0.204 3.921 4.120 0.009 0.000 0.249 397 V C 2.875 178.934 176.094 -0.058 0.000 1.059 397 V CA 2.463 64.739 62.300 -0.041 0.000 1.051 397 V CB -1.146 30.654 31.823 -0.038 0.000 0.658 397 V HN 1.063 nan 8.190 nan 0.000 0.455 398 E N 0.193 120.362 120.200 -0.051 0.000 2.072 398 E HA -0.295 4.060 4.350 0.009 0.000 0.191 398 E C 2.063 178.631 176.600 -0.054 0.000 0.985 398 E CA 1.552 57.919 56.400 -0.055 0.000 0.801 398 E CB -0.413 29.260 29.700 -0.044 0.000 0.750 398 E HN 0.686 nan 8.360 nan 0.000 0.452 399 Q N 0.756 120.529 119.800 -0.045 0.000 2.119 399 Q HA -0.079 4.266 4.340 0.009 0.000 0.201 399 Q C 2.470 178.448 176.000 -0.038 0.000 0.972 399 Q CA 1.545 57.325 55.803 -0.038 0.000 0.847 399 Q CB 0.067 28.784 28.738 -0.035 0.000 0.903 399 Q HN 0.187 nan 8.270 nan 0.000 0.433 400 V N 1.456 121.345 119.914 -0.042 0.000 2.307 400 V HA -0.269 3.856 4.120 0.009 0.000 0.245 400 V C 2.301 178.358 176.094 -0.062 0.000 1.045 400 V CA 1.935 64.216 62.300 -0.033 0.000 1.024 400 V CB -0.533 31.279 31.823 -0.018 0.000 0.651 400 V HN 0.330 nan 8.190 nan 0.000 0.449 401 K N 0.425 120.760 120.400 -0.108 0.000 2.063 401 K HA -0.208 4.118 4.320 0.009 0.000 0.208 401 K C 2.146 178.678 176.600 -0.113 0.000 1.048 401 K CA 1.712 57.903 56.287 -0.160 0.000 0.928 401 K CB -0.330 32.069 32.500 -0.168 0.000 0.713 401 K HN 0.416 nan 8.250 nan 0.000 0.442 402 A N 1.343 124.115 122.820 -0.080 0.000 1.877 402 A HA 0.060 4.385 4.320 0.009 0.000 0.216 402 A C 1.431 178.984 177.584 -0.051 0.000 1.186 402 A CA 1.277 53.274 52.037 -0.067 0.000 0.620 402 A CB -0.841 18.127 19.000 -0.054 0.000 0.822 402 A HN 0.527 nan 8.150 nan 0.000 0.443 406 K N 0.438 120.763 120.400 -0.125 0.000 2.296 406 K HA 0.046 4.372 4.320 0.009 0.000 0.200 406 K C 0.569 176.929 176.600 -0.400 0.000 1.048 406 K CA 1.152 57.277 56.287 -0.270 0.000 0.966 406 K CB 0.122 32.405 32.500 -0.361 0.000 0.754 406 K HN 0.330 nan 8.250 nan 0.000 0.466 407 H N -1.004 118.080 119.070 0.023 0.000 3.046 407 H HA 0.257 4.819 4.556 0.009 0.000 0.262 407 H C -0.113 175.264 175.328 0.082 0.000 1.044 407 H CA 0.044 56.130 56.048 0.064 0.000 1.209 407 H CB 0.838 30.649 29.762 0.082 0.000 1.507 407 H HN 0.033 nan 8.280 nan 0.000 0.507 408 L N 0.964 122.261 121.223 0.124 0.000 2.371 408 L HA 0.405 4.751 4.340 0.009 0.000 0.262 408 L C -0.217 176.691 176.870 0.063 0.000 1.006 408 L CA -0.804 54.092 54.840 0.093 0.000 0.818 408 L CB 2.602 44.688 42.059 0.045 0.000 1.354 408 L HN -0.001 nan 8.230 nan 0.000 0.415 409 N N 0.141 118.911 118.700 0.116 0.000 2.369 409 N HA 0.182 4.927 4.740 0.009 0.000 0.287 409 N C 0.302 175.920 175.510 0.179 0.000 1.067 409 N CA -0.371 52.730 53.050 0.085 0.000 0.888 409 N CB 2.716 41.234 38.487 0.053 0.000 1.616 409 N HN 0.447 nan 8.380 nan 0.000 0.482 410 V N -0.060 119.947 119.914 0.155 0.000 2.594 410 V HA -0.052 4.073 4.120 0.009 0.000 0.253 410 V C 0.951 177.138 176.094 0.155 0.000 1.069 410 V CA 1.548 63.992 62.300 0.240 0.000 1.082 410 V CB -0.249 31.661 31.823 0.145 0.000 0.680 410 V HN 0.528 nan 8.190 nan 0.000 0.469 411 D N 0.247 120.704 120.400 0.096 0.000 2.349 411 D HA 0.116 4.762 4.640 0.009 0.000 0.224 411 D C 0.902 177.239 176.300 0.061 0.000 1.029 411 D CA 0.602 54.641 54.000 0.066 0.000 0.879 411 D CB 0.275 41.100 40.800 0.042 0.000 0.906 411 D HN 0.619 nan 8.370 nan 0.000 0.528 415 I N 4.440 125.006 120.570 -0.007 0.000 2.474 415 I HA 0.791 4.966 4.170 0.009 0.000 0.294 415 I C -0.815 175.305 176.117 0.005 0.000 1.005 415 I CA -1.110 60.184 61.300 -0.010 0.000 1.113 415 I CB 2.203 40.201 38.000 -0.003 0.000 1.289 415 I HN 0.321 nan 8.210 nan 0.000 0.436 416 V N 4.293 124.207 119.914 -0.001 0.000 2.569 416 V HA 0.433 4.558 4.120 0.009 0.000 0.301 416 V C -0.343 175.756 176.094 0.010 0.000 1.044 416 V CA -0.497 61.808 62.300 0.009 0.000 0.874 416 V CB 1.977 33.797 31.823 -0.006 0.000 1.002 416 V HN 0.876 nan 8.190 nan 0.000 0.424 417 S N 3.136 118.865 115.700 0.048 0.000 2.532 417 S HA 0.960 5.435 4.470 0.009 0.000 0.301 417 S C -0.454 174.137 174.600 -0.015 0.000 1.083 417 S CA -0.470 57.770 58.200 0.065 0.000 1.025 417 S CB 2.322 65.624 63.200 0.171 0.000 1.056 417 S HN 1.464 nan 8.310 nan 0.000 0.494 418 A N 1.143 123.934 122.820 -0.048 0.000 2.357 418 A HA 0.962 5.288 4.320 0.009 0.000 0.295 418 A C 0.205 177.779 177.584 -0.017 0.000 1.121 418 A CA -0.193 51.759 52.037 -0.142 0.000 0.742 418 A CB 0.826 19.721 19.000 -0.175 0.000 1.181 418 A HN 1.928 nan 8.150 nan 0.000 0.454 419 G N 1.837 110.667 108.800 0.049 0.000 2.321 419 G HA2 0.646 4.611 3.960 0.009 0.000 0.296 419 G HA3 0.646 4.611 3.960 0.009 0.000 0.296 419 G C -3.576 171.486 174.900 0.270 0.000 1.287 419 G CA -0.490 44.731 45.100 0.203 0.000 0.846 419 G HN 0.551 nan 8.290 nan 0.000 0.508 420 P HA 0.372 nan 4.420 nan 0.000 0.282 420 P C -0.499 176.897 177.300 0.160 0.000 1.259 420 P CA -0.032 63.175 63.100 0.178 0.000 0.826 420 P CB 1.526 33.287 31.700 0.102 0.000 1.064 421 T N 1.510 116.133 114.554 0.114 0.000 2.794 421 T HA 0.390 4.745 4.350 0.009 0.000 0.304 421 T C 0.254 174.961 174.700 0.011 0.000 0.973 421 T CA -0.177 61.934 62.100 0.019 0.000 0.972 421 T CB -0.388 68.480 68.868 0.000 0.000 0.952 421 T HN 0.297 nan 8.240 nan 0.000 0.509 422 V N 0.586 120.501 119.914 0.001 0.000 3.102 422 V HA 0.975 5.101 4.120 0.009 0.000 0.312 422 V C 0.099 176.188 176.094 -0.008 0.000 1.135 422 V CA -1.883 60.419 62.300 0.003 0.000 1.022 422 V CB 1.398 33.230 31.823 0.014 0.000 1.056 422 V HN 0.795 nan 8.190 nan 0.000 0.436 423 A N 1.532 124.349 122.820 -0.005 0.000 2.520 423 A HA 0.479 4.804 4.320 0.009 0.000 0.245 423 A C 0.221 177.800 177.584 -0.008 0.000 1.072 423 A CA 0.016 52.048 52.037 -0.008 0.000 0.761 423 A CB -0.370 18.626 19.000 -0.005 0.000 1.004 423 A HN 0.987 nan 8.150 nan 0.000 0.499 424 Q N 1.309 121.102 119.800 -0.012 0.000 2.304 424 Q HA 0.273 4.618 4.340 0.009 0.000 0.260 424 Q C 0.535 176.529 176.000 -0.010 0.000 0.965 424 Q CA 0.168 55.964 55.803 -0.012 0.000 0.898 424 Q CB 0.936 29.665 28.738 -0.015 0.000 1.196 424 Q HN 0.707 nan 8.270 nan 0.000 0.402 425 K N 2.241 122.636 120.400 -0.009 0.000 2.397 425 K HA 0.154 4.479 4.320 0.009 0.000 0.202 425 K C -1.566 175.028 176.600 -0.011 0.000 1.022 425 K CA -0.748 55.534 56.287 -0.009 0.000 1.141 425 K CB 0.106 32.602 32.500 -0.008 0.000 0.857 425 K HN 0.590 nan 8.250 nan 0.000 0.514 426 P HA 0.000 nan 4.420 nan 0.000 0.216 426 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 426 P CB 0.000 31.693 31.700 -0.012 0.000 0.726