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 2wkv_1_D DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EADEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.612 174.600 0.020 0.000 1.055 4 S CA 0.000 58.213 58.200 0.022 0.000 1.107 4 S CB 0.000 63.214 63.200 0.024 0.000 0.593 5 I N 4.465 125.047 120.570 0.021 0.000 2.354 5 I HA 0.569 4.739 4.170 -0.000 0.000 0.292 5 I C 0.095 176.220 176.117 0.013 0.000 0.989 5 I CA -0.669 60.639 61.300 0.015 0.000 1.188 5 I CB 0.949 38.957 38.000 0.012 0.000 1.342 5 I HN 0.423 nan 8.210 nan 0.000 0.457 6 V N 4.818 124.737 119.914 0.008 0.000 2.881 6 V HA 0.639 4.759 4.120 -0.000 0.000 0.316 6 V C -0.127 175.964 176.094 -0.005 0.000 1.070 6 V CA -0.889 61.413 62.300 0.005 0.000 0.976 6 V CB 2.462 34.287 31.823 0.004 0.000 1.038 6 V HN 0.459 nan 8.190 nan 0.000 0.446 7 I N 3.025 123.589 120.570 -0.011 0.000 2.291 7 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 7 I C 1.467 177.566 176.117 -0.030 0.000 1.050 7 I CA -0.106 61.181 61.300 -0.021 0.000 1.245 7 I CB 1.123 39.108 38.000 -0.026 0.000 1.405 7 I HN 0.916 nan 8.210 nan 0.000 0.478 8 A N 5.440 128.247 122.820 -0.022 0.000 1.841 8 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 8 A C 1.166 178.729 177.584 -0.035 0.000 1.199 8 A CA 1.828 53.851 52.037 -0.023 0.000 0.621 8 A CB -0.214 18.779 19.000 -0.011 0.000 0.835 8 A HN 0.737 nan 8.150 nan 0.000 0.445 9 S N -3.550 112.137 115.700 -0.023 0.000 2.685 9 S HA 0.823 5.293 4.470 -0.000 0.000 0.282 9 S C -0.612 173.999 174.600 0.019 0.000 1.159 9 S CA -0.143 58.050 58.200 -0.013 0.000 0.833 9 S CB 1.495 64.707 63.200 0.021 0.000 1.151 9 S HN 1.811 nan 8.310 nan 0.000 0.485 10 A N -0.322 122.555 122.820 0.095 0.000 2.612 10 A HA 1.000 5.320 4.320 -0.000 0.000 0.293 10 A C -0.950 176.810 177.584 0.293 0.000 1.075 10 A CA -0.439 51.705 52.037 0.178 0.000 0.680 10 A CB 0.897 20.016 19.000 0.198 0.000 1.279 10 A HN 2.375 nan 8.150 nan 0.000 0.411 11 A N 0.700 123.633 122.820 0.188 0.000 2.590 11 A HA 0.796 5.116 4.320 -0.000 0.000 0.296 11 A C -0.816 176.790 177.584 0.037 0.000 1.050 11 A CA -0.173 51.926 52.037 0.104 0.000 0.697 11 A CB 1.091 20.136 19.000 0.075 0.000 1.277 11 A HN 1.937 nan 8.150 nan 0.000 0.411 12 R N 0.139 120.632 120.500 -0.013 0.000 2.744 12 R HA 0.799 5.139 4.340 -0.000 0.000 0.279 12 R C 0.001 176.282 176.300 -0.031 0.000 0.977 12 R CA 0.074 56.156 56.100 -0.031 0.000 0.906 12 R CB 1.456 31.730 30.300 -0.045 0.000 1.197 12 R HN 0.992 nan 8.270 nan 0.000 0.463 13 T N -0.185 114.346 114.554 -0.038 0.000 2.748 13 T HA 0.412 4.762 4.350 -0.000 0.000 0.304 13 T C 0.864 175.584 174.700 0.034 0.000 1.041 13 T CA -0.231 61.868 62.100 -0.002 0.000 1.033 13 T CB 0.752 69.551 68.868 -0.115 0.000 0.995 13 T HN 0.781 nan 8.240 nan 0.000 0.536 14 A N 1.017 123.910 122.820 0.121 0.000 2.475 14 A HA 0.478 4.798 4.320 -0.000 0.000 0.239 14 A C 0.282 177.952 177.584 0.144 0.000 1.087 14 A CA -0.638 51.455 52.037 0.094 0.000 0.779 14 A CB -0.157 18.910 19.000 0.112 0.000 1.036 14 A HN 0.880 nan 8.150 nan 0.000 0.506 15 V N 1.478 121.422 119.914 0.050 0.000 2.364 15 V HA 0.512 4.632 4.120 -0.000 0.000 0.272 15 V C 1.004 177.125 176.094 0.046 0.000 1.036 15 V CA 0.138 62.473 62.300 0.058 0.000 0.880 15 V CB 0.919 32.730 31.823 -0.021 0.000 0.991 15 V HN 1.110 nan 8.190 nan 0.000 0.460 16 G N 3.353 112.204 108.800 0.085 0.000 2.377 16 G HA2 0.450 4.410 3.960 -0.000 0.000 0.299 16 G HA3 0.450 4.410 3.960 -0.000 0.000 0.299 16 G C 0.057 174.931 174.900 -0.043 0.000 1.150 16 G CA -0.292 44.740 45.100 -0.112 0.000 0.847 16 G HN 0.648 nan 8.290 nan 0.000 0.501 17 S N 0.336 116.015 115.700 -0.035 0.000 2.584 17 S HA 0.154 4.624 4.470 -0.000 0.000 0.270 17 S C 0.038 174.686 174.600 0.079 0.000 1.346 17 S CA -0.345 57.879 58.200 0.040 0.000 1.018 17 S CB 0.575 63.849 63.200 0.122 0.000 0.899 17 S HN 0.427 nan 8.310 nan 0.000 0.542 18 F N 3.569 123.480 119.950 -0.064 0.000 2.602 18 F HA 0.013 4.540 4.527 -0.000 0.000 0.385 18 F C 0.980 176.773 175.800 -0.011 0.000 1.063 18 F CA -0.423 57.556 58.000 -0.035 0.000 1.233 18 F CB -0.734 38.252 39.000 -0.024 0.000 1.067 18 F HN 0.615 nan 8.300 nan 0.000 0.564 19 N N 3.031 121.505 118.700 -0.377 0.000 2.714 19 N HA -0.201 4.539 4.740 -0.000 0.000 0.252 19 N C 0.293 175.718 175.510 -0.143 0.000 1.014 19 N CA 0.894 53.757 53.050 -0.312 0.000 0.735 19 N CB -1.336 36.899 38.487 -0.421 0.000 0.924 19 N HN 0.829 nan 8.380 nan 0.000 0.540 20 G N -0.179 108.563 108.800 -0.098 0.000 3.271 20 G HA2 0.595 4.555 3.960 -0.000 0.000 0.174 20 G HA3 0.595 4.555 3.960 -0.000 0.000 0.174 20 G C 1.020 175.824 174.900 -0.159 0.000 1.385 20 G CA 0.305 45.337 45.100 -0.113 0.000 0.979 20 G HN 0.304 nan 8.290 nan 0.000 0.610 21 A N -0.804 121.828 122.820 -0.313 0.000 2.019 21 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 21 A C 1.563 179.001 177.584 -0.243 0.000 1.164 21 A CA 1.301 53.111 52.037 -0.378 0.000 0.644 21 A CB -0.427 18.185 19.000 -0.646 0.000 0.805 21 A HN 0.330 nan 8.150 nan 0.000 0.449 22 F N -0.993 118.929 119.950 -0.047 0.000 2.639 22 F HA 0.452 4.979 4.527 -0.000 0.000 0.302 22 F C 2.107 177.861 175.800 -0.078 0.000 1.097 22 F CA -0.811 57.137 58.000 -0.087 0.000 1.294 22 F CB -0.928 37.977 39.000 -0.158 0.000 1.027 22 F HN 0.210 nan 8.300 nan 0.000 0.550 23 A N 0.723 123.574 122.820 0.052 0.000 1.971 23 A HA -0.255 4.064 4.320 -0.000 0.000 0.222 23 A C 1.800 179.386 177.584 0.002 0.000 1.182 23 A CA 2.220 54.246 52.037 -0.018 0.000 0.649 23 A CB -0.485 18.478 19.000 -0.062 0.000 0.818 23 A HN 0.405 nan 8.150 nan 0.000 0.458 24 N N -0.991 117.730 118.700 0.036 0.000 2.291 24 N HA 0.080 4.819 4.740 -0.000 0.000 0.244 24 N C -0.898 174.633 175.510 0.034 0.000 1.216 24 N CA 0.136 53.203 53.050 0.029 0.000 0.879 24 N CB 0.862 39.366 38.487 0.028 0.000 1.167 24 N HN 0.227 nan 8.380 nan 0.000 0.515 25 T N 2.860 117.431 114.554 0.029 0.000 2.853 25 T HA 0.314 4.664 4.350 -0.000 0.000 0.317 25 T C -2.545 172.067 174.700 -0.147 0.000 1.059 25 T CA -1.324 60.749 62.100 -0.044 0.000 0.954 25 T CB 1.777 70.582 68.868 -0.105 0.000 0.994 25 T HN -0.046 nan 8.240 nan 0.000 0.479 26 P HA 0.120 nan 4.420 nan 0.000 0.265 26 P C 0.829 177.962 177.300 -0.279 0.000 1.187 26 P CA -0.096 62.903 63.100 -0.167 0.000 0.766 26 P CB 0.504 32.104 31.700 -0.167 0.000 0.820 27 A N 4.378 127.101 122.820 -0.162 0.000 1.881 27 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 27 A C 2.028 179.500 177.584 -0.187 0.000 1.215 27 A CA 2.296 54.231 52.037 -0.169 0.000 0.648 27 A CB -2.022 16.935 19.000 -0.072 0.000 0.832 27 A HN 0.825 nan 8.150 nan 0.000 0.455 28 H N -0.962 118.057 119.070 -0.084 0.000 2.460 28 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 28 H C 1.606 176.906 175.328 -0.046 0.000 1.103 28 H CA 1.555 57.566 56.048 -0.061 0.000 1.292 28 H CB -0.461 29.281 29.762 -0.033 0.000 1.376 28 H HN 0.681 nan 8.280 nan 0.000 0.531 29 E N 0.749 120.625 120.200 -0.539 0.000 2.152 29 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 29 E C 2.548 179.090 176.600 -0.096 0.000 0.983 29 E CA 0.666 56.926 56.400 -0.234 0.000 0.818 29 E CB 0.160 29.750 29.700 -0.184 0.000 0.758 29 E HN 0.481 nan 8.360 nan 0.000 0.467 30 L N -0.137 120.849 121.223 -0.394 0.000 2.217 30 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 30 L C 2.454 179.197 176.870 -0.212 0.000 1.107 30 L CA 0.940 55.462 54.840 -0.530 0.000 0.783 30 L CB -0.389 41.249 42.059 -0.702 0.000 0.919 30 L HN 0.190 nan 8.230 nan 0.000 0.442 31 G N -0.372 108.347 108.800 -0.136 0.000 2.396 31 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.214 31 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.214 31 G C 1.808 176.699 174.900 -0.016 0.000 1.166 31 G CA 0.683 45.741 45.100 -0.069 0.000 0.793 31 G HN 0.403 nan 8.290 nan 0.000 0.533 32 A N 0.746 123.579 122.820 0.022 0.000 1.851 32 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 32 A C 2.508 180.117 177.584 0.042 0.000 1.195 32 A CA 2.680 54.742 52.037 0.041 0.000 0.622 32 A CB -1.318 17.723 19.000 0.068 0.000 0.831 32 A HN 0.283 nan 8.150 nan 0.000 0.444 33 T N -0.581 114.019 114.554 0.078 0.000 2.649 33 T HA -0.197 4.152 4.350 -0.000 0.000 0.268 33 T C 1.755 176.485 174.700 0.050 0.000 1.036 33 T CA 1.825 63.979 62.100 0.090 0.000 1.157 33 T CB -0.535 68.471 68.868 0.229 0.000 0.861 33 T HN 0.143 nan 8.240 nan 0.000 0.445 34 V N 0.363 120.292 119.914 0.024 0.000 2.719 34 V HA 0.009 4.129 4.120 -0.000 0.000 0.252 34 V C 2.193 178.291 176.094 0.006 0.000 1.065 34 V CA 0.956 63.260 62.300 0.007 0.000 1.086 34 V CB -0.374 31.434 31.823 -0.025 0.000 0.700 34 V HN 0.483 nan 8.190 nan 0.000 0.467 35 I N -0.636 119.936 120.570 0.003 0.000 2.193 35 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 35 I C 2.494 178.617 176.117 0.010 0.000 1.084 35 I CA 1.473 62.774 61.300 0.000 0.000 1.365 35 I CB -0.297 37.701 38.000 -0.003 0.000 1.064 35 I HN 0.211 nan 8.210 nan 0.000 0.410 36 S N 0.664 116.374 115.700 0.015 0.000 2.419 36 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 36 S C 2.102 176.714 174.600 0.020 0.000 1.016 36 S CA 1.196 59.406 58.200 0.016 0.000 0.974 36 S CB -0.266 62.943 63.200 0.015 0.000 0.786 36 S HN 0.528 nan 8.310 nan 0.000 0.492 37 A N 1.496 124.332 122.820 0.026 0.000 1.854 37 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 37 A C 2.457 180.066 177.584 0.043 0.000 1.192 37 A CA 1.572 53.630 52.037 0.035 0.000 0.611 37 A CB -1.141 17.883 19.000 0.040 0.000 0.832 37 A HN 0.522 nan 8.150 nan 0.000 0.442 38 V N -2.010 117.928 119.914 0.039 0.000 2.392 38 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 38 V C 2.203 178.314 176.094 0.029 0.000 1.059 38 V CA 1.874 64.198 62.300 0.040 0.000 1.051 38 V CB -1.113 30.726 31.823 0.027 0.000 0.658 38 V HN 0.256 nan 8.190 nan 0.000 0.455 39 L N 0.894 122.129 121.223 0.020 0.000 1.955 39 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 39 L C 2.838 179.719 176.870 0.019 0.000 1.072 39 L CA 2.358 57.208 54.840 0.016 0.000 0.755 39 L CB -1.564 40.503 42.059 0.012 0.000 0.888 39 L HN 0.461 nan 8.230 nan 0.000 0.432 40 E N -0.850 119.363 120.200 0.021 0.000 2.070 40 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 40 E C 2.231 178.847 176.600 0.028 0.000 1.004 40 E CA 1.363 57.776 56.400 0.022 0.000 0.805 40 E CB -0.155 29.558 29.700 0.022 0.000 0.744 40 E HN 0.425 nan 8.360 nan 0.000 0.451 41 R N 0.017 120.540 120.500 0.038 0.000 2.148 41 R HA -0.044 4.295 4.340 -0.000 0.000 0.227 41 R C 2.033 178.353 176.300 0.033 0.000 1.103 41 R CA 0.968 57.096 56.100 0.047 0.000 0.983 41 R CB -0.046 30.300 30.300 0.076 0.000 0.874 41 R HN 0.086 nan 8.270 nan 0.000 0.451 42 A N -0.120 122.715 122.820 0.025 0.000 2.195 42 A HA 0.245 4.564 4.320 -0.000 0.000 0.210 42 A C 1.431 179.022 177.584 0.012 0.000 1.165 42 A CA 0.629 52.675 52.037 0.015 0.000 0.806 42 A CB 0.141 19.148 19.000 0.011 0.000 0.847 42 A HN 0.377 nan 8.150 nan 0.000 0.482 43 G N -0.917 107.891 108.800 0.014 0.000 2.176 43 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.252 43 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.252 43 G C 0.053 174.958 174.900 0.009 0.000 1.024 43 G CA 0.292 45.399 45.100 0.011 0.000 0.755 43 G HN 0.840 nan 8.290 nan 0.000 0.507 44 V N 0.231 120.150 119.914 0.010 0.000 2.532 44 V HA 0.819 4.938 4.120 -0.000 0.000 0.295 44 V C 0.816 176.915 176.094 0.008 0.000 1.041 44 V CA -0.369 61.936 62.300 0.008 0.000 0.926 44 V CB 1.711 33.539 31.823 0.007 0.000 0.992 44 V HN 1.068 nan 8.190 nan 0.000 0.457 45 A N 3.003 125.828 122.820 0.007 0.000 2.316 45 A HA 0.702 5.022 4.320 -0.000 0.000 0.284 45 A C 1.367 178.955 177.584 0.007 0.000 1.115 45 A CA 0.192 52.233 52.037 0.007 0.000 0.812 45 A CB 0.914 19.918 19.000 0.007 0.000 1.064 45 A HN 1.317 nan 8.150 nan 0.000 0.489 46 A N 2.061 124.885 122.820 0.007 0.000 2.024 46 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 46 A C 2.038 179.626 177.584 0.008 0.000 1.164 46 A CA 2.123 54.164 52.037 0.007 0.000 0.643 46 A CB -0.972 18.033 19.000 0.007 0.000 0.806 46 A HN 1.466 nan 8.150 nan 0.000 0.451 47 G N -0.765 108.039 108.800 0.008 0.000 2.559 47 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.216 47 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.216 47 G C 1.154 176.059 174.900 0.009 0.000 1.126 47 G CA 0.773 45.878 45.100 0.008 0.000 0.778 47 G HN 0.707 nan 8.290 nan 0.000 0.543 48 E N -0.386 119.819 120.200 0.008 0.000 2.472 48 E HA 0.117 4.467 4.350 -0.000 0.000 0.196 48 E C 0.068 176.673 176.600 0.009 0.000 1.033 48 E CA -0.355 56.050 56.400 0.009 0.000 0.886 48 E CB 0.819 30.524 29.700 0.007 0.000 0.944 48 E HN 0.181 nan 8.360 nan 0.000 0.492 49 V N 2.452 122.371 119.914 0.009 0.000 2.470 49 V HA -0.017 4.103 4.120 -0.000 0.000 0.276 49 V C 0.801 176.905 176.094 0.016 0.000 1.040 49 V CA 0.253 62.559 62.300 0.010 0.000 1.008 49 V CB 0.911 32.738 31.823 0.006 0.000 0.990 49 V HN 0.199 nan 8.190 nan 0.000 0.477 50 N N 3.112 121.825 118.700 0.021 0.000 2.207 50 N HA 0.036 4.776 4.740 -0.000 0.000 0.182 50 N C 0.482 176.019 175.510 0.045 0.000 1.020 50 N CA 0.617 53.685 53.050 0.031 0.000 0.858 50 N CB 0.419 38.925 38.487 0.033 0.000 0.991 50 N HN 0.807 nan 8.380 nan 0.000 0.427 51 E N -0.420 119.807 120.200 0.045 0.000 2.392 51 E HA 0.388 4.738 4.350 -0.000 0.000 0.279 51 E C -1.937 174.668 176.600 0.008 0.000 0.964 51 E CA -0.605 55.834 56.400 0.066 0.000 0.777 51 E CB 2.110 31.894 29.700 0.141 0.000 1.249 51 E HN -0.265 nan 8.360 nan 0.000 0.449 52 V N 4.036 123.933 119.914 -0.027 0.000 2.444 52 V HA 0.501 4.620 4.120 -0.000 0.000 0.294 52 V C -0.395 175.526 176.094 -0.288 0.000 1.022 52 V CA -0.598 61.635 62.300 -0.113 0.000 0.850 52 V CB 1.260 33.037 31.823 -0.077 0.000 0.992 52 V HN 0.530 nan 8.190 nan 0.000 0.426 53 I N 6.124 126.459 120.570 -0.392 0.000 2.410 53 I HA 0.538 4.708 4.170 -0.000 0.000 0.286 53 I C -0.935 174.887 176.117 -0.492 0.000 1.009 53 I CA -0.393 60.467 61.300 -0.734 0.000 1.111 53 I CB 1.640 39.144 38.000 -0.826 0.000 1.262 53 I HN 0.362 nan 8.210 nan 0.000 0.443 54 L N 5.645 126.595 121.223 -0.454 0.000 2.404 54 L HA 0.525 4.865 4.340 -0.000 0.000 0.272 54 L C 0.590 177.326 176.870 -0.223 0.000 0.980 54 L CA -0.674 54.005 54.840 -0.269 0.000 0.836 54 L CB 1.976 43.926 42.059 -0.182 0.000 1.238 54 L HN 0.682 nan 8.230 nan 0.000 0.408 55 G N 2.156 110.846 108.800 -0.183 0.000 2.340 55 G HA2 0.292 4.252 3.960 -0.000 0.000 0.245 55 G HA3 0.292 4.252 3.960 -0.000 0.000 0.245 55 G C -0.571 174.272 174.900 -0.094 0.000 1.294 55 G CA 0.159 45.184 45.100 -0.124 0.000 0.896 55 G HN 0.663 nan 8.290 nan 0.000 0.522 56 Q N 1.899 121.660 119.800 -0.064 0.000 2.380 56 Q HA 0.249 4.589 4.340 -0.000 0.000 0.245 56 Q C -0.273 175.711 176.000 -0.026 0.000 0.893 56 Q CA -0.738 55.036 55.803 -0.048 0.000 0.922 56 Q CB 1.733 30.446 28.738 -0.042 0.000 1.432 56 Q HN 0.295 nan 8.270 nan 0.000 0.434 57 V N 4.015 123.914 119.914 -0.025 0.000 2.725 57 V HA 0.046 4.165 4.120 -0.000 0.000 0.247 57 V C 0.665 176.753 176.094 -0.010 0.000 1.058 57 V CA 0.862 63.154 62.300 -0.014 0.000 1.080 57 V CB 0.126 31.940 31.823 -0.014 0.000 0.713 57 V HN 0.663 nan 8.190 nan 0.000 0.465 58 L N 2.412 123.628 121.223 -0.011 0.000 2.502 58 L HA 0.355 4.695 4.340 -0.000 0.000 0.247 58 L C -1.999 174.874 176.870 0.004 0.000 1.180 58 L CA -0.798 54.040 54.840 -0.003 0.000 0.956 58 L CB 1.164 43.221 42.059 -0.002 0.000 1.282 58 L HN 0.131 nan 8.230 nan 0.000 0.470 59 P HA 0.114 nan 4.420 nan 0.000 0.268 59 P C 0.538 177.851 177.300 0.021 0.000 1.329 59 P CA -0.016 63.093 63.100 0.016 0.000 0.899 59 P CB 0.606 32.314 31.700 0.013 0.000 1.378 60 A N 0.683 123.514 122.820 0.018 0.000 2.548 60 A HA 0.424 4.744 4.320 -0.000 0.000 0.247 60 A C 1.594 179.196 177.584 0.031 0.000 1.067 60 A CA 0.866 52.916 52.037 0.022 0.000 0.757 60 A CB -1.128 17.883 19.000 0.019 0.000 0.996 60 A HN 0.378 nan 8.150 nan 0.000 0.504 61 G N 1.634 110.453 108.800 0.032 0.000 2.225 61 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 61 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 61 G C 0.770 175.693 174.900 0.039 0.000 0.988 61 G CA 0.785 45.907 45.100 0.037 0.000 0.625 61 G HN 0.901 nan 8.290 nan 0.000 0.527 62 E N 0.764 120.988 120.200 0.040 0.000 2.511 62 E HA 0.399 4.749 4.350 -0.000 0.000 0.196 62 E C 1.478 178.089 176.600 0.018 0.000 1.066 62 E CA 1.050 57.482 56.400 0.053 0.000 0.871 62 E CB -0.338 29.408 29.700 0.076 0.000 0.863 62 E HN 1.754 nan 8.360 nan 0.000 0.520 63 G N 0.742 109.547 108.800 0.008 0.000 2.757 63 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.638 63 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.638 63 G C -0.768 174.120 174.900 -0.021 0.000 1.344 63 G CA -0.446 44.648 45.100 -0.010 0.000 0.855 63 G HN 0.300 nan 8.290 nan 0.000 0.537 64 Q N 0.219 120.004 119.800 -0.025 0.000 2.308 64 Q HA 0.098 4.438 4.340 -0.000 0.000 0.313 64 Q C 1.094 177.076 176.000 -0.029 0.000 1.075 64 Q CA 0.836 56.627 55.803 -0.020 0.000 0.995 64 Q CB 0.113 28.840 28.738 -0.019 0.000 1.107 64 Q HN 0.892 nan 8.270 nan 0.000 0.380 65 N N 3.993 122.688 118.700 -0.007 0.000 2.724 65 N HA -0.183 4.557 4.740 -0.000 0.000 0.293 65 N C -2.270 173.225 175.510 -0.026 0.000 1.090 65 N CA -0.070 52.981 53.050 0.002 0.000 0.793 65 N CB 0.026 38.528 38.487 0.026 0.000 0.958 65 N HN 0.400 nan 8.380 nan 0.000 0.575 66 P HA -0.192 nan 4.420 nan 0.000 0.218 66 P C 1.075 178.364 177.300 -0.020 0.000 1.146 66 P CA 2.084 65.162 63.100 -0.036 0.000 0.820 66 P CB -0.007 31.703 31.700 0.016 0.000 0.778 67 A N -0.184 122.624 122.820 -0.020 0.000 1.877 67 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 67 A C 2.411 179.981 177.584 -0.024 0.000 1.186 67 A CA 2.099 54.114 52.037 -0.036 0.000 0.620 67 A CB -1.129 17.830 19.000 -0.068 0.000 0.822 67 A HN 0.020 nan 8.150 nan 0.000 0.443 68 R N 0.219 120.713 120.500 -0.011 0.000 2.083 68 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 68 R C 2.252 178.533 176.300 -0.031 0.000 1.137 68 R CA 2.374 58.469 56.100 -0.009 0.000 0.951 68 R CB -0.804 29.496 30.300 -0.001 0.000 0.851 68 R HN 0.709 nan 8.270 nan 0.000 0.434 69 Q N -0.608 119.145 119.800 -0.078 0.000 2.096 69 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 69 Q C 2.119 178.100 176.000 -0.031 0.000 0.982 69 Q CA 1.748 57.468 55.803 -0.138 0.000 0.850 69 Q CB -0.267 28.223 28.738 -0.413 0.000 0.901 69 Q HN 0.496 nan 8.270 nan 0.000 0.422 70 A N 1.158 123.993 122.820 0.024 0.000 1.930 70 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 70 A C 2.314 179.923 177.584 0.041 0.000 1.175 70 A CA 1.461 53.549 52.037 0.085 0.000 0.627 70 A CB -0.644 18.394 19.000 0.064 0.000 0.815 70 A HN 0.386 nan 8.150 nan 0.000 0.443 71 A N -0.665 122.163 122.820 0.012 0.000 1.898 71 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 71 A C 2.217 179.809 177.584 0.013 0.000 1.181 71 A CA 1.765 53.806 52.037 0.006 0.000 0.620 71 A CB -0.465 18.534 19.000 -0.002 0.000 0.819 71 A HN 0.440 nan 8.150 nan 0.000 0.442 72 M N -0.461 119.146 119.600 0.011 0.000 2.099 72 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 72 M C 2.176 178.489 176.300 0.021 0.000 1.067 72 M CA 1.900 57.206 55.300 0.011 0.000 1.124 72 M CB -1.006 31.595 32.600 0.001 0.000 1.353 72 M HN 0.526 nan 8.290 nan 0.000 0.410 73 K N 0.487 120.910 120.400 0.039 0.000 2.152 73 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 73 K C 1.624 178.248 176.600 0.039 0.000 1.048 73 K CA 1.398 57.718 56.287 0.054 0.000 0.933 73 K CB 0.014 32.577 32.500 0.106 0.000 0.721 73 K HN 0.270 nan 8.250 nan 0.000 0.447 74 A N -0.253 122.587 122.820 0.034 0.000 2.238 74 A HA 0.220 4.540 4.320 -0.000 0.000 0.208 74 A C 1.308 178.902 177.584 0.016 0.000 1.177 74 A CA 0.771 52.822 52.037 0.024 0.000 0.804 74 A CB -0.245 18.768 19.000 0.021 0.000 0.823 74 A HN 0.547 nan 8.150 nan 0.000 0.482 75 G N -1.559 107.250 108.800 0.015 0.000 2.175 75 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 75 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 75 G C 0.239 175.145 174.900 0.009 0.000 0.982 75 G CA 0.007 45.113 45.100 0.011 0.000 0.641 75 G HN 0.823 nan 8.290 nan 0.000 0.527 76 V N 2.557 122.476 119.914 0.010 0.000 2.599 76 V HA 0.299 4.419 4.120 -0.000 0.000 0.300 76 V C -0.958 175.141 176.094 0.010 0.000 1.034 76 V CA -0.527 61.779 62.300 0.009 0.000 1.115 76 V CB 0.644 32.472 31.823 0.008 0.000 0.934 76 V HN 0.219 nan 8.190 nan 0.000 0.485 77 P HA 0.085 nan 4.420 nan 0.000 0.271 77 P C 0.777 178.083 177.300 0.010 0.000 1.233 77 P CA -0.379 62.727 63.100 0.009 0.000 0.789 77 P CB 0.349 32.054 31.700 0.009 0.000 0.951 78 Q N 0.727 120.532 119.800 0.009 0.000 2.234 78 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 78 Q C 1.695 177.702 176.000 0.012 0.000 0.980 78 Q CA 1.546 57.355 55.803 0.009 0.000 0.869 78 Q CB -0.570 28.172 28.738 0.006 0.000 0.912 78 Q HN 0.524 nan 8.270 nan 0.000 0.436 79 E N 1.265 121.472 120.200 0.011 0.000 2.077 79 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 79 E C 0.534 177.145 176.600 0.018 0.000 0.989 79 E CA 0.623 57.031 56.400 0.013 0.000 0.800 79 E CB -0.051 29.655 29.700 0.011 0.000 0.746 79 E HN 0.492 nan 8.360 nan 0.000 0.452 80 A N 0.485 123.317 122.820 0.020 0.000 2.387 80 A HA 0.172 4.491 4.320 -0.000 0.000 0.251 80 A C 0.447 178.054 177.584 0.039 0.000 1.113 80 A CA 0.548 52.602 52.037 0.029 0.000 0.794 80 A CB 0.172 19.187 19.000 0.025 0.000 1.069 80 A HN 0.364 nan 8.150 nan 0.000 0.506 81 T N -2.627 111.963 114.554 0.060 0.000 2.924 81 T HA 0.802 5.152 4.350 -0.000 0.000 0.291 81 T C -0.517 174.259 174.700 0.126 0.000 1.045 81 T CA -0.078 62.076 62.100 0.091 0.000 1.015 81 T CB 1.809 70.740 68.868 0.105 0.000 1.103 81 T HN 2.016 nan 8.240 nan 0.000 0.496 82 A N 1.595 124.513 122.820 0.164 0.000 2.547 82 A HA 0.800 5.120 4.320 -0.000 0.000 0.297 82 A C -1.592 176.157 177.584 0.274 0.000 1.056 82 A CA -1.082 51.043 52.037 0.146 0.000 0.688 82 A CB 1.411 20.435 19.000 0.040 0.000 1.282 82 A HN 1.064 nan 8.150 nan 0.000 0.400 83 W N 0.940 122.228 121.300 -0.020 0.000 3.075 83 W HA 0.747 5.407 4.660 -0.000 0.000 0.334 83 W C -0.293 176.213 176.519 -0.021 0.000 1.243 83 W CA -0.974 56.359 57.345 -0.020 0.000 1.170 83 W CB 0.972 30.421 29.460 -0.020 0.000 1.452 83 W HN 1.193 nan 8.180 nan 0.000 0.572 84 G N 1.258 110.150 108.800 0.154 0.000 2.441 84 G HA2 0.770 4.730 3.960 -0.000 0.000 0.334 84 G HA3 0.770 4.730 3.960 -0.000 0.000 0.334 84 G C -1.103 173.867 174.900 0.117 0.000 1.161 84 G CA -0.943 44.162 45.100 0.008 0.000 0.935 84 G HN 0.577 nan 8.290 nan 0.000 0.488 85 M N -0.324 119.271 119.600 -0.007 0.000 2.664 85 M HA 0.699 5.179 4.480 -0.000 0.000 0.279 85 M C -1.282 175.031 176.300 0.022 0.000 1.275 85 M CA -1.272 54.075 55.300 0.079 0.000 0.829 85 M CB 2.326 34.998 32.600 0.120 0.000 1.727 85 M HN 0.359 nan 8.290 nan 0.000 0.459 86 N N 0.547 119.276 118.700 0.048 0.000 2.664 86 N HA 0.272 5.012 4.740 -0.000 0.000 0.268 86 N C -1.908 173.627 175.510 0.042 0.000 1.222 86 N CA -0.069 52.998 53.050 0.030 0.000 0.805 86 N CB 1.446 39.951 38.487 0.029 0.000 1.399 86 N HN 0.927 nan 8.380 nan 0.000 0.547 87 Q N 5.007 124.829 119.800 0.036 0.000 2.354 87 Q HA 0.373 4.713 4.340 -0.000 0.000 0.372 87 Q C 0.363 176.393 176.000 0.050 0.000 0.923 87 Q CA -0.375 55.459 55.803 0.053 0.000 1.123 87 Q CB -0.012 28.763 28.738 0.062 0.000 1.298 87 Q HN 0.747 nan 8.270 nan 0.000 0.419 88 L N -1.897 119.349 121.223 0.038 0.000 6.136 88 L HA -0.515 3.825 4.340 -0.000 0.000 0.053 88 L C 1.222 178.115 176.870 0.039 0.000 2.071 88 L CA 1.312 56.174 54.840 0.037 0.000 1.739 88 L CB -1.402 40.688 42.059 0.053 0.000 2.668 88 L HN 0.433 nan 8.230 nan 0.000 0.983 89 C N 0.601 119.946 119.300 0.074 0.000 2.460 89 C HA -0.017 4.443 4.460 -0.000 0.000 0.291 89 C C 2.226 177.260 174.990 0.074 0.000 1.493 89 C CA 0.669 59.747 59.018 0.101 0.000 1.748 89 C CB -1.945 25.940 27.740 0.242 0.000 1.656 89 C HN 0.808 nan 8.230 nan 0.000 0.576 90 G N 0.006 108.844 108.800 0.063 0.000 2.744 90 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.211 90 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.211 90 G C 1.597 176.508 174.900 0.018 0.000 1.146 90 G CA 0.641 45.776 45.100 0.057 0.000 0.787 90 G HN 0.515 nan 8.290 nan 0.000 0.534 91 S N 1.179 116.879 115.700 0.000 0.000 2.368 91 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 91 S C 2.542 177.102 174.600 -0.066 0.000 1.044 91 S CA 1.554 59.734 58.200 -0.032 0.000 1.062 91 S CB -0.823 62.355 63.200 -0.038 0.000 0.931 91 S HN 0.510 nan 8.310 nan 0.000 0.440 92 G N 1.403 110.162 108.800 -0.069 0.000 2.469 92 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 92 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 92 G C 1.376 176.231 174.900 -0.075 0.000 1.150 92 G CA 1.145 46.195 45.100 -0.083 0.000 0.763 92 G HN 0.401 nan 8.290 nan 0.000 0.561 93 L N 0.366 121.562 121.223 -0.046 0.000 2.095 93 L HA 0.260 4.600 4.340 -0.000 0.000 0.204 93 L C 2.663 179.480 176.870 -0.088 0.000 1.080 93 L CA 1.674 56.491 54.840 -0.038 0.000 0.759 93 L CB -0.726 41.341 42.059 0.015 0.000 0.914 93 L HN 0.191 nan 8.230 nan 0.000 0.439 94 R N 0.299 120.746 120.500 -0.089 0.000 2.081 94 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 94 R C 2.175 178.349 176.300 -0.210 0.000 1.131 94 R CA 1.621 57.624 56.100 -0.161 0.000 0.960 94 R CB -0.883 29.370 30.300 -0.078 0.000 0.856 94 R HN 0.437 nan 8.270 nan 0.000 0.436 95 A N -0.194 122.520 122.820 -0.177 0.000 1.917 95 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 95 A C 2.316 179.771 177.584 -0.215 0.000 1.182 95 A CA 1.965 53.865 52.037 -0.228 0.000 0.633 95 A CB -0.829 18.022 19.000 -0.248 0.000 0.819 95 A HN 0.205 nan 8.150 nan 0.000 0.448 96 V N -0.418 119.387 119.914 -0.182 0.000 2.343 96 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 96 V C 3.020 178.988 176.094 -0.210 0.000 1.051 96 V CA 2.003 64.208 62.300 -0.159 0.000 1.036 96 V CB -1.179 30.577 31.823 -0.111 0.000 0.654 96 V HN 0.644 nan 8.190 nan 0.000 0.451 97 A N -0.372 122.249 122.820 -0.332 0.000 1.897 97 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 97 A C 2.167 179.486 177.584 -0.442 0.000 1.181 97 A CA 1.478 53.175 52.037 -0.567 0.000 0.620 97 A CB -0.504 17.801 19.000 -1.160 0.000 0.821 97 A HN 0.492 nan 8.150 nan 0.000 0.443 98 L N -0.562 120.470 121.223 -0.318 0.000 2.191 98 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 98 L C 2.662 179.518 176.870 -0.023 0.000 1.103 98 L CA 0.975 55.749 54.840 -0.111 0.000 0.769 98 L CB -0.433 41.649 42.059 0.037 0.000 0.908 98 L HN 0.492 nan 8.230 nan 0.000 0.438 99 G N -1.010 107.743 108.800 -0.080 0.000 2.426 99 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 99 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 99 G C 1.595 176.474 174.900 -0.034 0.000 1.156 99 G CA 0.241 45.318 45.100 -0.039 0.000 0.802 99 G HN 0.129 nan 8.290 nan 0.000 0.534 100 M N 0.659 120.214 119.600 -0.075 0.000 2.108 100 M HA -0.116 4.363 4.480 -0.000 0.000 0.261 100 M C 2.401 178.691 176.300 -0.017 0.000 1.066 100 M CA 1.613 56.883 55.300 -0.050 0.000 1.107 100 M CB -0.589 31.966 32.600 -0.076 0.000 1.356 100 M HN 0.302 nan 8.290 nan 0.000 0.406 101 Q N -0.463 119.322 119.800 -0.025 0.000 2.291 101 Q HA -0.166 4.174 4.340 -0.000 0.000 0.205 101 Q C 1.946 177.967 176.000 0.035 0.000 0.970 101 Q CA 0.972 56.787 55.803 0.020 0.000 0.876 101 Q CB -0.023 28.731 28.738 0.027 0.000 0.935 101 Q HN 0.582 nan 8.270 nan 0.000 0.455 102 Q N 0.340 120.164 119.800 0.039 0.000 2.079 102 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 102 Q C 2.035 178.056 176.000 0.034 0.000 0.974 102 Q CA 1.180 57.013 55.803 0.050 0.000 0.840 102 Q CB -0.107 28.677 28.738 0.076 0.000 0.898 102 Q HN 0.475 nan 8.270 nan 0.000 0.430 103 I N 0.513 121.098 120.570 0.025 0.000 2.333 103 I HA -0.154 4.016 4.170 -0.000 0.000 0.246 103 I C 2.321 178.451 176.117 0.022 0.000 1.106 103 I CA 0.857 62.169 61.300 0.020 0.000 1.411 103 I CB -0.436 37.572 38.000 0.014 0.000 1.082 103 I HN 0.024 nan 8.210 nan 0.000 0.420 104 A N 0.913 123.749 122.820 0.026 0.000 1.978 104 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 104 A C 2.360 179.962 177.584 0.030 0.000 1.170 104 A CA 2.377 54.433 52.037 0.031 0.000 0.636 104 A CB -1.162 17.864 19.000 0.043 0.000 0.810 104 A HN 0.533 nan 8.150 nan 0.000 0.448 105 T N -4.502 110.070 114.554 0.030 0.000 3.113 105 T HA 0.379 4.728 4.350 -0.000 0.000 0.256 105 T C 1.446 176.157 174.700 0.019 0.000 1.131 105 T CA 1.087 63.202 62.100 0.025 0.000 1.074 105 T CB 0.001 68.884 68.868 0.025 0.000 0.944 105 T HN 1.698 nan 8.240 nan 0.000 0.516 106 G N 1.478 110.289 108.800 0.019 0.000 2.159 106 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.256 106 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.256 106 G C 0.518 175.427 174.900 0.015 0.000 0.977 106 G CA 0.294 45.404 45.100 0.016 0.000 0.652 106 G HN 0.547 nan 8.290 nan 0.000 0.531 107 D N 0.428 120.838 120.400 0.017 0.000 2.347 107 D HA 0.373 5.012 4.640 -0.000 0.000 0.215 107 D C 1.348 177.661 176.300 0.022 0.000 0.976 107 D CA 1.459 55.468 54.000 0.016 0.000 0.884 107 D CB 0.374 41.182 40.800 0.013 0.000 0.915 107 D HN 0.915 nan 8.370 nan 0.000 0.526 108 A N -0.788 122.048 122.820 0.025 0.000 2.588 108 A HA 0.551 4.871 4.320 -0.000 0.000 0.290 108 A C 0.219 177.816 177.584 0.021 0.000 1.136 108 A CA -0.421 51.633 52.037 0.027 0.000 0.681 108 A CB 1.635 20.659 19.000 0.039 0.000 1.282 108 A HN -0.102 nan 8.150 nan 0.000 0.421 109 S N -0.903 114.809 115.700 0.019 0.000 2.670 109 S HA 0.431 4.901 4.470 -0.000 0.000 0.241 109 S C 0.008 174.614 174.600 0.012 0.000 1.077 109 S CA 0.402 58.610 58.200 0.014 0.000 0.899 109 S CB 0.191 63.398 63.200 0.012 0.000 0.835 109 S HN 0.508 nan 8.310 nan 0.000 0.481 110 I N 2.578 123.156 120.570 0.012 0.000 2.548 110 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 110 I C -1.666 174.456 176.117 0.008 0.000 1.103 110 I CA -0.439 60.866 61.300 0.008 0.000 1.049 110 I CB 2.033 40.037 38.000 0.007 0.000 1.232 110 I HN 0.052 nan 8.210 nan 0.000 0.429 111 I N 6.537 127.107 120.570 -0.001 0.000 2.608 111 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 111 I C -0.216 175.885 176.117 -0.027 0.000 1.049 111 I CA -0.904 60.391 61.300 -0.010 0.000 1.063 111 I CB 2.257 40.250 38.000 -0.011 0.000 1.248 111 I HN 0.087 nan 8.210 nan 0.000 0.424 112 V N 4.363 124.253 119.914 -0.040 0.000 2.427 112 V HA 0.839 4.959 4.120 -0.000 0.000 0.286 112 V C 0.212 176.249 176.094 -0.095 0.000 1.034 112 V CA -0.425 61.843 62.300 -0.053 0.000 0.893 112 V CB 1.448 33.246 31.823 -0.042 0.000 0.982 112 V HN 0.926 nan 8.190 nan 0.000 0.452 113 A N 3.169 125.930 122.820 -0.098 0.000 2.549 113 A HA 1.022 5.342 4.320 -0.000 0.000 0.297 113 A C 0.044 177.556 177.584 -0.120 0.000 1.061 113 A CA 0.165 52.116 52.037 -0.143 0.000 0.690 113 A CB 2.082 20.988 19.000 -0.155 0.000 1.287 113 A HN 1.420 nan 8.150 nan 0.000 0.402 114 G N -0.376 108.338 108.800 -0.143 0.000 2.609 114 G HA2 0.685 4.645 3.960 -0.000 0.000 0.082 114 G HA3 0.685 4.645 3.960 -0.000 0.000 0.082 114 G C -0.095 174.727 174.900 -0.130 0.000 1.075 114 G CA 0.508 45.539 45.100 -0.114 0.000 1.172 114 G HN 2.177 nan 8.290 nan 0.000 0.532 115 G N -0.381 108.351 108.800 -0.114 0.000 2.703 115 G HA2 0.720 4.680 3.960 -0.000 0.000 0.294 115 G HA3 0.720 4.680 3.960 -0.000 0.000 0.294 115 G C -0.777 174.055 174.900 -0.113 0.000 1.451 115 G CA 0.094 45.123 45.100 -0.117 0.000 0.869 115 G HN 1.454 nan 8.290 nan 0.000 0.516 116 M N -0.198 119.336 119.600 -0.110 0.000 2.484 116 M HA 0.928 5.408 4.480 -0.000 0.000 0.289 116 M C -1.723 174.515 176.300 -0.103 0.000 1.206 116 M CA -0.993 54.237 55.300 -0.117 0.000 0.892 116 M CB 2.897 35.429 32.600 -0.113 0.000 1.712 116 M HN 0.419 nan 8.290 nan 0.000 0.462 117 E N 1.025 121.158 120.200 -0.113 0.000 2.311 117 E HA 0.408 4.758 4.350 -0.000 0.000 0.281 117 E C -1.881 174.673 176.600 -0.077 0.000 0.905 117 E CA -0.101 56.249 56.400 -0.083 0.000 0.778 117 E CB 2.386 32.037 29.700 -0.082 0.000 1.240 117 E HN 0.711 nan 8.360 nan 0.000 0.410 118 S N 5.589 121.259 115.700 -0.049 0.000 2.505 118 S HA 0.258 4.728 4.470 -0.000 0.000 0.280 118 S C 0.973 175.597 174.600 0.041 0.000 1.197 118 S CA -0.380 57.812 58.200 -0.014 0.000 1.138 118 S CB 0.040 63.219 63.200 -0.034 0.000 1.010 118 S HN 0.697 nan 8.310 nan 0.000 0.480 119 M N 2.082 121.728 119.600 0.076 0.000 2.117 119 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 119 M C 2.412 178.879 176.300 0.279 0.000 1.065 119 M CA 1.353 56.736 55.300 0.138 0.000 1.114 119 M CB -0.806 31.851 32.600 0.096 0.000 1.361 119 M HN 0.562 nan 8.290 nan 0.000 0.408 120 S N 0.393 116.263 115.700 0.283 0.000 2.372 120 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 120 S C 1.763 176.397 174.600 0.057 0.000 1.044 120 S CA 1.347 59.616 58.200 0.115 0.000 1.050 120 S CB -0.180 63.024 63.200 0.006 0.000 0.901 120 S HN 0.414 nan 8.310 nan 0.000 0.447 121 M N 0.641 120.275 119.600 0.058 0.000 2.561 121 M HA 0.251 4.731 4.480 -0.000 0.000 0.238 121 M C 0.744 177.076 176.300 0.054 0.000 1.131 121 M CA -0.071 55.253 55.300 0.040 0.000 1.046 121 M CB -1.289 31.324 32.600 0.022 0.000 1.532 121 M HN 0.173 nan 8.290 nan 0.000 0.497 122 A N 3.446 126.308 122.820 0.071 0.000 2.524 122 A HA 0.313 4.633 4.320 -0.000 0.000 0.250 122 A C -1.913 175.701 177.584 0.049 0.000 1.078 122 A CA -0.751 51.316 52.037 0.051 0.000 0.761 122 A CB -0.766 18.259 19.000 0.043 0.000 1.012 122 A HN 0.167 nan 8.150 nan 0.000 0.500 123 P HA 0.331 nan 4.420 nan 0.000 0.277 123 P C -0.688 176.629 177.300 0.028 0.000 1.271 123 P CA -0.215 62.932 63.100 0.078 0.000 0.795 123 P CB 0.523 32.267 31.700 0.073 0.000 1.101 124 H N -1.384 117.717 119.070 0.052 0.000 2.483 124 H HA 0.499 5.055 4.556 0.000 0.000 0.338 124 H C 0.269 175.634 175.328 0.062 0.000 1.152 124 H CA 0.038 56.119 56.048 0.055 0.000 1.264 124 H CB 0.586 30.376 29.762 0.047 0.000 1.510 124 H HN 0.647 nan 8.280 nan 0.000 0.530 125 C N 0.615 120.015 119.300 0.167 0.000 3.291 125 C HA 0.998 5.457 4.460 -0.000 0.000 0.316 125 C C -0.934 174.158 174.990 0.170 0.000 1.391 125 C CA -0.590 58.513 59.018 0.141 0.000 1.394 125 C CB 0.836 28.631 27.740 0.093 0.000 1.744 125 C HN 1.027 nan 8.230 nan 0.000 0.461 126 A N 0.167 123.092 122.820 0.176 0.000 2.594 126 A HA 0.653 4.973 4.320 -0.000 0.000 0.296 126 A C -1.252 176.422 177.584 0.150 0.000 1.061 126 A CA -0.252 51.909 52.037 0.206 0.000 0.689 126 A CB 0.680 19.898 19.000 0.363 0.000 1.280 126 A HN 1.364 nan 8.150 nan 0.000 0.406 127 H N 2.663 121.751 119.070 0.030 0.000 2.800 127 H HA 0.502 5.058 4.556 -0.000 0.000 0.291 127 H C -0.639 174.638 175.328 -0.085 0.000 1.076 127 H CA 0.189 56.226 56.048 -0.018 0.000 1.452 127 H CB 0.594 30.347 29.762 -0.016 0.000 1.461 127 H HN 0.531 nan 8.280 nan 0.000 0.488 128 L N 4.883 125.819 121.223 -0.479 0.000 3.259 128 L HA 0.199 4.539 4.340 -0.000 0.000 0.292 128 L C 2.247 178.873 176.870 -0.407 0.000 1.219 128 L CA -0.145 54.431 54.840 -0.441 0.000 1.035 128 L CB 0.309 42.209 42.059 -0.264 0.000 1.424 128 L HN 0.552 nan 8.230 nan 0.000 0.603 129 R N 0.786 120.975 120.500 -0.519 0.000 2.073 129 R HA -0.079 4.260 4.340 -0.000 0.000 0.234 129 R C 2.236 178.409 176.300 -0.211 0.000 1.134 129 R CA 1.719 57.664 56.100 -0.258 0.000 0.952 129 R CB -0.366 29.882 30.300 -0.087 0.000 0.850 129 R HN 0.387 nan 8.270 nan 0.000 0.433 130 G N -0.187 108.452 108.800 -0.268 0.000 2.471 130 G HA2 0.095 4.055 3.960 -0.000 0.000 0.219 130 G HA3 0.095 4.055 3.960 -0.000 0.000 0.219 130 G C 0.396 175.210 174.900 -0.143 0.000 1.125 130 G CA 0.570 45.587 45.100 -0.138 0.000 0.775 130 G HN 0.621 nan 8.290 nan 0.000 0.548 131 G N -1.552 107.123 108.800 -0.209 0.000 3.019 131 G HA2 0.031 3.991 3.960 -0.000 0.000 0.686 131 G HA3 0.031 3.991 3.960 -0.000 0.000 0.686 131 G C -0.575 174.214 174.900 -0.186 0.000 1.056 131 G CA -0.460 44.529 45.100 -0.184 0.000 0.774 131 G HN 0.770 nan 8.290 nan 0.000 0.583 132 V N 4.455 124.230 119.914 -0.232 0.000 2.385 132 V HA 0.288 4.407 4.120 -0.000 0.000 0.269 132 V C 1.353 177.395 176.094 -0.086 0.000 1.043 132 V CA -0.258 61.929 62.300 -0.187 0.000 0.906 132 V CB 1.429 33.065 31.823 -0.312 0.000 0.995 132 V HN 0.768 nan 8.190 nan 0.000 0.467 133 K N 3.598 123.969 120.400 -0.049 0.000 2.243 133 K HA 0.274 4.593 4.320 -0.000 0.000 0.201 133 K C 0.237 176.837 176.600 -0.001 0.000 1.051 133 K CA 0.886 57.159 56.287 -0.024 0.000 0.970 133 K CB 0.249 32.738 32.500 -0.019 0.000 0.755 133 K HN 0.645 nan 8.250 nan 0.000 0.465 134 M N -1.178 118.430 119.600 0.013 0.000 2.415 134 M HA 0.339 4.819 4.480 -0.000 0.000 0.292 134 M C -1.538 174.794 176.300 0.052 0.000 1.107 134 M CA 0.073 55.392 55.300 0.031 0.000 0.927 134 M CB 2.086 34.699 32.600 0.021 0.000 1.808 134 M HN 0.307 nan 8.290 nan 0.000 0.509 135 G N 2.636 111.478 108.800 0.069 0.000 2.619 135 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 135 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 135 G C -1.692 173.289 174.900 0.135 0.000 1.256 135 G CA -0.789 44.360 45.100 0.082 0.000 0.826 135 G HN 0.740 nan 8.290 nan 0.000 0.619 136 D N 0.029 120.492 120.400 0.104 0.000 2.414 136 D HA 0.548 5.188 4.640 -0.000 0.000 0.242 136 D C 0.645 177.060 176.300 0.192 0.000 1.129 136 D CA 0.900 54.956 54.000 0.094 0.000 0.885 136 D CB 0.486 41.298 40.800 0.021 0.000 1.198 136 D HN 0.638 nan 8.370 nan 0.000 0.437 137 F N -1.582 118.377 119.950 0.016 0.000 2.593 137 F HA 0.577 5.104 4.527 0.000 0.000 0.320 137 F C -0.146 175.672 175.800 0.030 0.000 1.060 137 F CA -1.340 56.674 58.000 0.023 0.000 0.940 137 F CB 1.424 40.436 39.000 0.020 0.000 1.268 137 F HN -0.155 nan 8.300 nan 0.000 0.475 138 K N 2.743 123.218 120.400 0.124 0.000 2.227 138 K HA 0.358 4.678 4.320 -0.000 0.000 0.280 138 K C -0.660 175.994 176.600 0.090 0.000 1.041 138 K CA -0.783 55.525 56.287 0.036 0.000 0.905 138 K CB 1.203 33.751 32.500 0.081 0.000 1.068 138 K HN 0.568 nan 8.250 nan 0.000 0.470 139 M N 4.170 123.776 119.600 0.011 0.000 2.156 139 M HA 0.162 4.642 4.480 -0.000 0.000 0.345 139 M C -0.304 176.122 176.300 0.209 0.000 1.398 139 M CA -0.710 54.663 55.300 0.122 0.000 1.148 139 M CB -0.010 32.626 32.600 0.061 0.000 1.663 139 M HN 0.382 nan 8.290 nan 0.000 0.464 140 I N 3.605 124.281 120.570 0.177 0.000 2.371 140 I HA 0.033 4.203 4.170 -0.000 0.000 0.290 140 I C 0.676 176.789 176.117 -0.007 0.000 1.028 140 I CA -0.133 61.232 61.300 0.108 0.000 1.345 140 I CB 0.380 38.422 38.000 0.070 0.000 1.407 140 I HN 0.434 nan 8.210 nan 0.000 0.501 141 D N 4.842 125.167 120.400 -0.126 0.000 2.342 141 D HA -0.025 4.615 4.640 -0.000 0.000 0.260 141 D C 1.350 177.522 176.300 -0.214 0.000 1.278 141 D CA 0.163 53.872 54.000 -0.484 0.000 0.910 141 D CB 0.918 41.540 40.800 -0.297 0.000 1.079 141 D HN 0.712 nan 8.370 nan 0.000 0.496 142 T N 1.219 115.660 114.554 -0.188 0.000 2.977 142 T HA -0.195 4.155 4.350 -0.000 0.000 0.271 142 T C 1.875 176.535 174.700 -0.066 0.000 1.105 142 T CA 0.642 62.691 62.100 -0.084 0.000 1.116 142 T CB -0.122 68.717 68.868 -0.048 0.000 0.878 142 T HN 0.480 nan 8.240 nan 0.000 0.509 143 M N 0.354 119.910 119.600 -0.074 0.000 2.156 143 M HA 0.047 4.527 4.480 -0.000 0.000 0.264 143 M C 1.920 178.191 176.300 -0.047 0.000 1.067 143 M CA 1.509 56.784 55.300 -0.041 0.000 1.131 143 M CB -0.150 32.444 32.600 -0.010 0.000 1.368 143 M HN 0.182 nan 8.290 nan 0.000 0.416 144 I N 0.485 121.030 120.570 -0.041 0.000 2.286 144 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 144 I C 2.326 178.414 176.117 -0.049 0.000 1.104 144 I CA 1.294 62.579 61.300 -0.025 0.000 1.397 144 I CB -1.100 36.917 38.000 0.029 0.000 1.072 144 I HN 0.324 nan 8.210 nan 0.000 0.417 145 K N 1.446 121.821 120.400 -0.042 0.000 2.044 145 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 145 K C 1.420 177.987 176.600 -0.056 0.000 1.049 145 K CA 1.544 57.806 56.287 -0.042 0.000 0.945 145 K CB -0.066 32.416 32.500 -0.030 0.000 0.724 145 K HN 0.084 nan 8.250 nan 0.000 0.440 146 D N -1.350 119.020 120.400 -0.050 0.000 2.349 146 D HA 0.115 4.755 4.640 -0.000 0.000 0.215 146 D C 1.157 177.432 176.300 -0.041 0.000 1.016 146 D CA 0.935 54.908 54.000 -0.045 0.000 0.870 146 D CB 0.895 41.675 40.800 -0.034 0.000 0.917 146 D HN 0.458 nan 8.370 nan 0.000 0.524 147 G N -0.671 108.100 108.800 -0.048 0.000 2.599 147 G HA2 0.122 4.082 3.960 -0.000 0.000 0.196 147 G HA3 0.122 4.082 3.960 -0.000 0.000 0.196 147 G C 1.113 175.978 174.900 -0.059 0.000 1.148 147 G CA -0.123 44.954 45.100 -0.038 0.000 0.809 147 G HN 0.195 nan 8.290 nan 0.000 0.764 148 L N 1.053 122.204 121.223 -0.120 0.000 2.817 148 L HA 0.320 4.660 4.340 -0.000 0.000 0.248 148 L C 0.127 176.788 176.870 -0.349 0.000 1.133 148 L CA 0.236 54.921 54.840 -0.258 0.000 0.935 148 L CB 1.015 42.861 42.059 -0.355 0.000 1.266 148 L HN -0.082 nan 8.230 nan 0.000 0.535 149 T N -0.147 114.300 114.554 -0.178 0.000 2.794 149 T HA 0.183 4.533 4.350 -0.000 0.000 0.280 149 T C -0.647 174.014 174.700 -0.064 0.000 0.987 149 T CA -0.388 61.648 62.100 -0.107 0.000 0.993 149 T CB 2.135 70.966 68.868 -0.062 0.000 0.939 149 T HN -0.026 nan 8.240 nan 0.000 0.449 150 D N 2.124 122.512 120.400 -0.020 0.000 2.371 150 D HA 0.348 4.988 4.640 -0.000 0.000 0.256 150 D C 1.076 177.307 176.300 -0.115 0.000 1.193 150 D CA -0.384 53.612 54.000 -0.006 0.000 0.881 150 D CB 0.636 41.483 40.800 0.078 0.000 1.143 150 D HN 0.567 nan 8.370 nan 0.000 0.473 151 A N 3.448 126.114 122.820 -0.257 0.000 2.248 151 A HA -0.007 4.313 4.320 -0.000 0.000 0.210 151 A C 0.865 178.043 177.584 -0.677 0.000 1.174 151 A CA 0.649 52.395 52.037 -0.485 0.000 0.750 151 A CB -0.521 18.107 19.000 -0.620 0.000 0.780 151 A HN 0.646 nan 8.150 nan 0.000 0.478 152 F N -3.714 116.155 119.950 -0.135 0.000 2.592 152 F HA 0.231 4.758 4.527 0.000 0.000 0.280 152 F C 1.476 176.969 175.800 -0.513 0.000 1.083 152 F CA 0.397 58.224 58.000 -0.287 0.000 1.365 152 F CB 0.044 38.879 39.000 -0.275 0.000 1.100 152 F HN 0.212 nan 8.300 nan 0.000 0.633 153 Y N -0.410 119.783 120.300 -0.178 0.000 2.442 153 Y HA 0.405 4.955 4.550 -0.000 0.000 0.250 153 Y C 1.892 177.533 175.900 -0.430 0.000 1.113 153 Y CA 0.095 57.946 58.100 -0.415 0.000 1.273 153 Y CB 0.264 38.183 38.460 -0.902 0.000 1.138 153 Y HN 0.092 nan 8.280 nan 0.000 0.522 154 G N 0.448 109.126 108.800 -0.203 0.000 2.168 154 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 154 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 154 G C -0.248 174.659 174.900 0.011 0.000 0.997 154 G CA 0.666 45.711 45.100 -0.092 0.000 0.708 154 G HN 0.433 nan 8.290 nan 0.000 0.520 155 Y N -1.484 118.882 120.300 0.110 0.000 2.602 155 Y HA 0.815 5.365 4.550 -0.000 0.000 0.330 155 Y C 0.453 176.392 175.900 0.065 0.000 1.114 155 Y CA -3.222 54.934 58.100 0.093 0.000 1.182 155 Y CB 0.410 38.918 38.460 0.079 0.000 1.305 155 Y HN 0.249 nan 8.280 nan 0.000 0.502 156 H N 2.272 121.499 119.070 0.261 0.000 2.852 156 H HA 0.071 4.627 4.556 -0.000 0.000 0.362 156 H C 1.173 176.487 175.328 -0.023 0.000 1.122 156 H CA 0.334 56.434 56.048 0.086 0.000 1.419 156 H CB 1.082 30.865 29.762 0.034 0.000 1.401 156 H HN 0.813 nan 8.280 nan 0.000 0.609 157 M N 3.083 122.693 119.600 0.018 0.000 2.143 157 M HA -0.147 4.333 4.480 -0.000 0.000 0.258 157 M C 2.370 178.497 176.300 -0.288 0.000 1.071 157 M CA 1.519 56.836 55.300 0.028 0.000 1.088 157 M CB -1.659 31.047 32.600 0.177 0.000 1.360 157 M HN 0.814 nan 8.290 nan 0.000 0.404 158 G N -0.521 108.047 108.800 -0.387 0.000 2.507 158 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.221 158 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.221 158 G C 1.581 175.767 174.900 -1.190 0.000 1.119 158 G CA 1.728 45.833 45.100 -1.658 0.000 0.751 158 G HN 0.437 nan 8.290 nan 0.000 0.574 159 T N 0.730 114.823 114.554 -0.767 0.000 2.812 159 T HA -0.116 4.233 4.350 -0.000 0.000 0.264 159 T C 2.845 177.178 174.700 -0.612 0.000 1.042 159 T CA 2.126 63.818 62.100 -0.681 0.000 1.140 159 T CB -0.566 67.706 68.868 -0.993 0.000 0.870 159 T HN 0.606 nan 8.240 nan 0.000 0.445 160 T N 1.283 115.565 114.554 -0.453 0.000 2.759 160 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 160 T C 2.178 176.656 174.700 -0.371 0.000 1.042 160 T CA 1.395 63.318 62.100 -0.295 0.000 1.140 160 T CB -0.623 68.168 68.868 -0.128 0.000 0.864 160 T HN 0.310 nan 8.240 nan 0.000 0.455 161 A N 2.147 124.602 122.820 -0.607 0.000 1.851 161 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 161 A C 2.451 179.811 177.584 -0.373 0.000 1.195 161 A CA 1.796 53.452 52.037 -0.637 0.000 0.622 161 A CB -0.856 17.413 19.000 -1.219 0.000 0.831 161 A HN 0.526 nan 8.150 nan 0.000 0.444 162 E N 0.363 120.346 120.200 -0.361 0.000 2.114 162 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 162 E C 1.868 178.367 176.600 -0.168 0.000 1.008 162 E CA 1.560 57.831 56.400 -0.216 0.000 0.810 162 E CB -0.545 29.030 29.700 -0.208 0.000 0.739 162 E HN 0.604 nan 8.360 nan 0.000 0.456 163 N N 0.459 119.035 118.700 -0.207 0.000 2.018 163 N HA -0.148 4.592 4.740 -0.000 0.000 0.196 163 N C 2.097 177.583 175.510 -0.041 0.000 1.043 163 N CA 1.280 54.251 53.050 -0.132 0.000 0.856 163 N CB -0.801 37.595 38.487 -0.152 0.000 1.042 163 N HN 0.016 nan 8.380 nan 0.000 0.423 164 V N 1.630 121.520 119.914 -0.040 0.000 2.392 164 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 164 V C 2.386 178.558 176.094 0.130 0.000 1.059 164 V CA 1.780 64.128 62.300 0.080 0.000 1.051 164 V CB -1.095 30.677 31.823 -0.085 0.000 0.658 164 V HN 0.347 nan 8.190 nan 0.000 0.455 165 A N 0.137 122.957 122.820 -0.000 0.000 1.865 165 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 165 A C 2.263 179.885 177.584 0.062 0.000 1.191 165 A CA 2.180 54.227 52.037 0.017 0.000 0.623 165 A CB -0.442 18.538 19.000 -0.034 0.000 0.826 165 A HN 0.579 nan 8.150 nan 0.000 0.444 166 K N -0.960 119.456 120.400 0.028 0.000 2.366 166 K HA -0.058 4.262 4.320 -0.000 0.000 0.198 166 K C 2.136 178.753 176.600 0.027 0.000 1.044 166 K CA 1.122 57.420 56.287 0.017 0.000 0.973 166 K CB -0.013 32.478 32.500 -0.015 0.000 0.767 166 K HN 0.638 nan 8.250 nan 0.000 0.475 167 Q N -0.815 119.031 119.800 0.077 0.000 2.302 167 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 167 Q C 0.424 176.381 176.000 -0.072 0.000 0.936 167 Q CA 0.880 56.693 55.803 0.018 0.000 0.886 167 Q CB 0.346 29.128 28.738 0.074 0.000 0.986 167 Q HN 0.338 nan 8.270 nan 0.000 0.487 168 W N 0.814 122.086 121.300 -0.046 0.000 2.991 168 W HA 0.297 4.957 4.660 -0.000 0.000 0.391 168 W C -0.460 176.042 176.519 -0.028 0.000 1.054 168 W CA -0.378 56.945 57.345 -0.037 0.000 1.856 168 W CB 0.308 29.744 29.460 -0.040 0.000 1.132 168 W HN 0.049 nan 8.180 nan 0.000 0.601 169 Q N 0.775 120.656 119.800 0.134 0.000 2.423 169 Q HA -0.215 4.125 4.340 -0.000 0.000 0.332 169 Q C -0.340 175.711 176.000 0.085 0.000 1.355 169 Q CA 0.499 56.347 55.803 0.076 0.000 0.947 169 Q CB -2.160 26.602 28.738 0.039 0.000 1.189 169 Q HN 0.367 nan 8.270 nan 0.000 0.418 170 L N 0.877 122.154 121.223 0.090 0.000 2.305 170 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 170 L C 1.090 177.987 176.870 0.045 0.000 1.085 170 L CA -0.415 54.465 54.840 0.066 0.000 0.813 170 L CB 1.090 43.176 42.059 0.044 0.000 1.157 170 L HN 0.243 nan 8.230 nan 0.000 0.436 171 S N 2.072 117.799 115.700 0.045 0.000 2.632 171 S HA 0.255 4.725 4.470 -0.000 0.000 0.267 171 S C 0.942 175.566 174.600 0.039 0.000 1.276 171 S CA -0.721 57.502 58.200 0.038 0.000 0.998 171 S CB 1.803 65.026 63.200 0.037 0.000 0.953 171 S HN 0.694 nan 8.310 nan 0.000 0.547 172 R N 1.235 121.756 120.500 0.034 0.000 2.112 172 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 172 R C 1.286 177.614 176.300 0.046 0.000 1.137 172 R CA 2.721 58.843 56.100 0.037 0.000 0.944 172 R CB -1.330 28.988 30.300 0.030 0.000 0.857 172 R HN 0.826 nan 8.270 nan 0.000 0.435 173 D N -0.139 120.287 120.400 0.043 0.000 2.117 173 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 173 D C 1.760 178.098 176.300 0.063 0.000 0.982 173 D CA 1.456 55.485 54.000 0.048 0.000 0.828 173 D CB -0.441 40.382 40.800 0.039 0.000 0.967 173 D HN 0.553 nan 8.370 nan 0.000 0.464 174 E N 0.744 120.983 120.200 0.065 0.000 2.097 174 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 174 E C 1.988 178.656 176.600 0.114 0.000 1.000 174 E CA 1.305 57.755 56.400 0.084 0.000 0.804 174 E CB 0.113 29.857 29.700 0.074 0.000 0.740 174 E HN 0.329 nan 8.360 nan 0.000 0.454 175 Q N -0.049 119.807 119.800 0.094 0.000 2.049 175 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 175 Q C 1.960 178.050 176.000 0.151 0.000 0.971 175 Q CA 1.261 57.130 55.803 0.110 0.000 0.833 175 Q CB 0.010 28.788 28.738 0.066 0.000 0.896 175 Q HN 0.275 nan 8.270 nan 0.000 0.434 176 D N 0.941 121.405 120.400 0.107 0.000 2.133 176 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 176 D C 1.781 178.140 176.300 0.098 0.000 0.997 176 D CA 1.526 55.582 54.000 0.093 0.000 0.840 176 D CB -0.214 40.623 40.800 0.062 0.000 0.947 176 D HN 0.294 nan 8.370 nan 0.000 0.452 177 A N -0.044 122.837 122.820 0.102 0.000 1.933 177 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 177 A C 2.121 179.763 177.584 0.098 0.000 1.175 177 A CA 0.915 53.001 52.037 0.082 0.000 0.628 177 A CB -0.904 18.142 19.000 0.076 0.000 0.814 177 A HN 0.242 nan 8.150 nan 0.000 0.444 178 F N 0.813 120.778 119.950 0.026 0.000 2.102 178 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 178 F C 2.586 178.400 175.800 0.023 0.000 1.105 178 F CA 1.151 59.167 58.000 0.027 0.000 1.239 178 F CB -0.473 38.546 39.000 0.033 0.000 0.991 178 F HN 0.268 nan 8.300 nan 0.000 0.474 179 A N 0.079 123.066 122.820 0.278 0.000 1.849 179 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 179 A C 2.311 179.918 177.584 0.038 0.000 1.202 179 A CA 2.586 54.722 52.037 0.165 0.000 0.629 179 A CB -1.492 17.589 19.000 0.134 0.000 0.834 179 A HN 0.256 nan 8.150 nan 0.000 0.447 180 V N 0.056 119.983 119.914 0.022 0.000 2.231 180 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 180 V C 3.069 179.131 176.094 -0.053 0.000 1.058 180 V CA 2.450 64.742 62.300 -0.013 0.000 1.022 180 V CB -1.634 30.185 31.823 -0.006 0.000 0.640 180 V HN 0.686 nan 8.190 nan 0.000 0.445 181 A N -0.627 122.139 122.820 -0.090 0.000 1.927 181 A HA -0.328 3.992 4.320 -0.000 0.000 0.220 181 A C 2.553 180.041 177.584 -0.160 0.000 1.185 181 A CA 2.739 54.691 52.037 -0.142 0.000 0.639 181 A CB -0.994 17.878 19.000 -0.214 0.000 0.820 181 A HN 0.517 nan 8.150 nan 0.000 0.451 182 S N -1.360 114.227 115.700 -0.188 0.000 2.348 182 S HA -0.214 4.256 4.470 -0.000 0.000 0.221 182 S C 2.240 176.808 174.600 -0.054 0.000 1.033 182 S CA 1.615 59.742 58.200 -0.122 0.000 1.010 182 S CB -0.397 62.771 63.200 -0.053 0.000 0.891 182 S HN 0.597 nan 8.310 nan 0.000 0.442 183 Q N 1.100 120.874 119.800 -0.044 0.000 2.112 183 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 183 Q C 1.974 177.938 176.000 -0.059 0.000 0.987 183 Q CA 1.763 57.540 55.803 -0.045 0.000 0.858 183 Q CB -0.882 27.830 28.738 -0.044 0.000 0.905 183 Q HN 0.709 nan 8.270 nan 0.000 0.420 184 N N 0.296 118.958 118.700 -0.063 0.000 2.080 184 N HA -0.116 4.624 4.740 -0.000 0.000 0.189 184 N C 1.766 177.233 175.510 -0.071 0.000 1.036 184 N CA 0.755 53.763 53.050 -0.070 0.000 0.846 184 N CB -0.048 38.401 38.487 -0.063 0.000 1.015 184 N HN 0.149 nan 8.380 nan 0.000 0.423 185 K N 0.763 121.124 120.400 -0.066 0.000 2.113 185 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 185 K C 2.092 178.680 176.600 -0.020 0.000 1.047 185 K CA 1.247 57.501 56.287 -0.055 0.000 0.928 185 K CB -0.127 32.336 32.500 -0.062 0.000 0.716 185 K HN 0.200 nan 8.250 nan 0.000 0.446 186 A N 1.284 124.110 122.820 0.011 0.000 1.872 186 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 186 A C 2.075 179.688 177.584 0.048 0.000 1.187 186 A CA 1.345 53.443 52.037 0.101 0.000 0.614 186 A CB -0.388 18.662 19.000 0.083 0.000 0.826 186 A HN 0.365 nan 8.150 nan 0.000 0.442 187 E N 0.080 120.225 120.200 -0.092 0.000 2.058 187 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 187 E C 2.188 178.681 176.600 -0.179 0.000 0.997 187 E CA 1.198 57.443 56.400 -0.260 0.000 0.801 187 E CB -0.270 29.222 29.700 -0.348 0.000 0.746 187 E HN 0.504 nan 8.360 nan 0.000 0.450 188 A N 1.512 124.256 122.820 -0.126 0.000 1.851 188 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 188 A C 2.501 180.000 177.584 -0.140 0.000 1.195 188 A CA 2.389 54.358 52.037 -0.113 0.000 0.622 188 A CB -1.177 17.767 19.000 -0.094 0.000 0.831 188 A HN 0.449 nan 8.150 nan 0.000 0.444 189 A N -0.920 121.796 122.820 -0.173 0.000 1.903 189 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 189 A C 2.233 179.537 177.584 -0.468 0.000 1.191 189 A CA 2.317 54.134 52.037 -0.366 0.000 0.638 189 A CB -0.785 17.930 19.000 -0.475 0.000 0.823 189 A HN 0.716 nan 8.150 nan 0.000 0.451 190 Q N -0.490 119.188 119.800 -0.203 0.000 2.061 190 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 190 Q C 2.089 178.068 176.000 -0.036 0.000 0.984 190 Q CA 1.964 57.777 55.803 0.016 0.000 0.846 190 Q CB -0.140 28.723 28.738 0.207 0.000 0.902 190 Q HN 0.704 nan 8.270 nan 0.000 0.421 191 K N 0.231 120.596 120.400 -0.058 0.000 2.026 191 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 191 K C 1.396 177.960 176.600 -0.060 0.000 1.048 191 K CA 1.423 57.687 56.287 -0.038 0.000 0.929 191 K CB -0.117 32.356 32.500 -0.044 0.000 0.713 191 K HN 0.183 nan 8.250 nan 0.000 0.439 192 D N -0.150 120.187 120.400 -0.104 0.000 2.358 192 D HA 0.012 4.652 4.640 -0.000 0.000 0.241 192 D C 0.531 176.761 176.300 -0.116 0.000 1.094 192 D CA 0.582 54.519 54.000 -0.105 0.000 0.907 192 D CB -0.260 40.465 40.800 -0.125 0.000 0.893 192 D HN 0.418 nan 8.370 nan 0.000 0.528 193 G N 1.035 109.770 108.800 -0.108 0.000 2.296 193 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.282 193 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.282 193 G C 1.254 176.064 174.900 -0.150 0.000 1.014 193 G CA 0.289 45.337 45.100 -0.087 0.000 0.812 193 G HN 0.391 nan 8.290 nan 0.000 0.508 194 R N -1.218 119.090 120.500 -0.320 0.000 2.328 194 R HA 0.074 4.414 4.340 -0.000 0.000 0.207 194 R C 1.178 177.252 176.300 -0.378 0.000 1.056 194 R CA 0.963 56.833 56.100 -0.384 0.000 1.016 194 R CB -0.144 29.859 30.300 -0.495 0.000 0.872 194 R HN 0.497 nan 8.270 nan 0.000 0.471 195 F N 0.189 120.108 119.950 -0.051 0.000 2.695 195 F HA 0.181 4.708 4.527 -0.000 0.000 0.303 195 F C 2.030 177.759 175.800 -0.119 0.000 1.091 195 F CA -0.429 57.517 58.000 -0.090 0.000 1.300 195 F CB -0.087 38.879 39.000 -0.057 0.000 1.071 195 F HN -0.152 nan 8.300 nan 0.000 0.578 196 K N 0.807 121.231 120.400 0.040 0.000 2.103 196 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 196 K C 1.176 177.745 176.600 -0.052 0.000 1.048 196 K CA 2.056 58.348 56.287 0.008 0.000 0.930 196 K CB -0.058 32.445 32.500 0.005 0.000 0.716 196 K HN 0.072 nan 8.250 nan 0.000 0.444 197 D N 0.874 121.209 120.400 -0.108 0.000 2.084 197 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 197 D C 1.912 177.911 176.300 -0.502 0.000 0.981 197 D CA 1.730 55.628 54.000 -0.170 0.000 0.841 197 D CB -0.356 40.444 40.800 0.000 0.000 0.997 197 D HN 0.539 nan 8.370 nan 0.000 0.454 198 E N 0.655 120.208 120.200 -1.079 0.000 2.153 198 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 198 E C 0.668 177.019 176.600 -0.415 0.000 0.988 198 E CA 0.529 56.147 56.400 -1.302 0.000 0.811 198 E CB -0.195 28.847 29.700 -1.098 0.000 0.746 198 E HN 0.267 nan 8.360 nan 0.000 0.466 199 I N 2.743 123.173 120.570 -0.234 0.000 2.396 199 I HA 0.055 4.225 4.170 -0.000 0.000 0.289 199 I C -0.162 175.931 176.117 -0.040 0.000 1.056 199 I CA -0.539 60.708 61.300 -0.088 0.000 1.365 199 I CB 1.492 39.476 38.000 -0.027 0.000 1.407 199 I HN -0.007 nan 8.210 nan 0.000 0.509 200 V N 9.413 129.324 119.914 -0.005 0.000 2.472 200 V HA 0.507 4.627 4.120 -0.000 0.000 0.290 200 V C -2.270 173.864 176.094 0.067 0.000 1.037 200 V CA -1.990 60.327 62.300 0.028 0.000 0.908 200 V CB 1.700 33.544 31.823 0.035 0.000 0.985 200 V HN 0.502 nan 8.190 nan 0.000 0.454 201 P HA 0.262 nan 4.420 nan 0.000 0.275 201 P C -1.380 176.012 177.300 0.153 0.000 1.227 201 P CA 0.072 63.236 63.100 0.107 0.000 0.781 201 P CB 0.351 32.087 31.700 0.060 0.000 0.906 202 F N 3.482 123.472 119.950 0.068 0.000 2.458 202 F HA 0.429 4.956 4.527 -0.000 0.000 0.336 202 F C -0.423 175.426 175.800 0.081 0.000 1.114 202 F CA -0.932 57.099 58.000 0.052 0.000 0.987 202 F CB 0.824 39.840 39.000 0.028 0.000 1.130 202 F HN 0.097 nan 8.300 nan 0.000 0.458 203 I N 7.716 127.906 120.570 -0.635 0.000 2.281 203 I HA 0.126 4.296 4.170 -0.000 0.000 0.293 203 I C -0.320 175.516 176.117 -0.468 0.000 1.085 203 I CA -0.473 60.590 61.300 -0.395 0.000 1.257 203 I CB 0.652 38.467 38.000 -0.309 0.000 1.430 203 I HN 0.256 nan 8.210 nan 0.000 0.489 204 V N 7.855 127.784 119.914 0.025 0.000 2.359 204 V HA 0.024 4.144 4.120 -0.000 0.000 0.248 204 V C 1.021 177.145 176.094 0.050 0.000 1.091 204 V CA -0.464 61.958 62.300 0.203 0.000 1.103 204 V CB -0.879 31.137 31.823 0.322 0.000 1.176 204 V HN 0.548 nan 8.190 nan 0.000 0.488 205 K N 4.018 124.410 120.400 -0.014 0.000 2.383 205 K HA 0.384 4.704 4.320 -0.000 0.000 0.286 205 K C 0.798 177.409 176.600 0.018 0.000 1.051 205 K CA 0.098 56.374 56.287 -0.019 0.000 0.974 205 K CB 1.245 33.718 32.500 -0.044 0.000 0.968 205 K HN 0.763 nan 8.250 nan 0.000 0.475 206 G N 1.703 110.512 108.800 0.014 0.000 2.736 206 G HA2 0.171 4.131 3.960 -0.000 0.000 0.229 206 G HA3 0.171 4.131 3.960 -0.000 0.000 0.229 206 G C 0.559 175.464 174.900 0.009 0.000 1.380 206 G CA -0.386 44.724 45.100 0.018 0.000 1.040 206 G HN 0.611 nan 8.290 nan 0.000 0.568 207 R N -0.932 119.573 120.500 0.008 0.000 2.435 207 R HA 0.222 4.562 4.340 -0.000 0.000 0.221 207 R C 1.126 177.427 176.300 0.002 0.000 0.885 207 R CA 0.197 56.300 56.100 0.004 0.000 1.018 207 R CB 0.015 30.318 30.300 0.006 0.000 1.259 207 R HN 0.431 nan 8.270 nan 0.000 0.597 208 K N 1.294 121.696 120.400 0.003 0.000 2.404 208 K HA 0.266 4.586 4.320 -0.000 0.000 0.194 208 K C 0.058 176.658 176.600 -0.000 0.000 1.023 208 K CA 0.619 56.907 56.287 0.001 0.000 1.094 208 K CB 0.851 33.351 32.500 0.001 0.000 0.841 208 K HN 0.376 nan 8.250 nan 0.000 0.523 209 G N 1.492 110.292 108.800 -0.000 0.000 2.316 209 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.468 209 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.468 209 G C -2.026 172.873 174.900 -0.001 0.000 1.523 209 G CA -1.079 44.019 45.100 -0.002 0.000 0.972 209 G HN -0.046 nan 8.290 nan 0.000 0.667 210 D N 0.073 120.468 120.400 -0.007 0.000 2.302 210 D HA 0.608 5.248 4.640 -0.000 0.000 0.248 210 D C 0.449 176.747 176.300 -0.003 0.000 1.094 210 D CA 0.290 54.284 54.000 -0.011 0.000 0.897 210 D CB 1.622 42.404 40.800 -0.029 0.000 1.200 210 D HN 0.450 nan 8.370 nan 0.000 0.429 211 I N 1.063 121.639 120.570 0.010 0.000 2.465 211 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 211 I C -0.075 176.064 176.117 0.036 0.000 1.014 211 I CA -0.577 60.736 61.300 0.022 0.000 1.093 211 I CB 1.996 40.015 38.000 0.032 0.000 1.267 211 I HN 0.039 nan 8.210 nan 0.000 0.431 212 T N 5.709 120.280 114.554 0.029 0.000 2.733 212 T HA 0.345 4.695 4.350 -0.000 0.000 0.294 212 T C -0.111 174.634 174.700 0.075 0.000 0.956 212 T CA -0.374 61.752 62.100 0.044 0.000 0.987 212 T CB 0.935 69.816 68.868 0.021 0.000 0.920 212 T HN 0.166 nan 8.240 nan 0.000 0.470 213 V N 4.664 124.668 119.914 0.150 0.000 2.350 213 V HA 0.372 4.492 4.120 -0.000 0.000 0.276 213 V C 0.233 176.426 176.094 0.166 0.000 1.028 213 V CA -0.663 61.726 62.300 0.149 0.000 0.860 213 V CB 1.075 33.030 31.823 0.219 0.000 0.990 213 V HN 1.040 nan 8.190 nan 0.000 0.453 214 D N 2.551 123.009 120.400 0.097 0.000 2.651 214 D HA 0.507 5.147 4.640 -0.000 0.000 0.280 214 D C -0.211 176.128 176.300 0.065 0.000 1.496 214 D CA 0.140 54.192 54.000 0.087 0.000 0.792 214 D CB 0.778 41.617 40.800 0.066 0.000 1.144 214 D HN 0.647 nan 8.370 nan 0.000 0.470 215 A N 0.086 122.938 122.820 0.053 0.000 2.520 215 A HA 0.491 4.811 4.320 -0.000 0.000 0.298 215 A C -1.319 176.277 177.584 0.020 0.000 1.051 215 A CA -0.891 51.175 52.037 0.048 0.000 0.690 215 A CB 1.328 20.363 19.000 0.058 0.000 1.281 215 A HN 0.057 nan 8.150 nan 0.000 0.402 216 D N 2.402 122.806 120.400 0.007 0.000 2.349 216 D HA 0.056 4.696 4.640 -0.000 0.000 0.266 216 D C 1.063 177.386 176.300 0.038 0.000 1.293 216 D CA 0.456 54.448 54.000 -0.013 0.000 0.926 216 D CB 0.970 41.704 40.800 -0.109 0.000 1.090 216 D HN 0.793 nan 8.370 nan 0.000 0.502 217 E N 2.028 122.242 120.200 0.022 0.000 2.478 217 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 217 E C 1.068 177.727 176.600 0.099 0.000 1.045 217 E CA 0.157 56.572 56.400 0.025 0.000 0.868 217 E CB -0.026 29.648 29.700 -0.044 0.000 0.885 217 E HN 0.447 nan 8.360 nan 0.000 0.505 218 Y N 1.901 122.192 120.300 -0.015 0.000 2.365 218 Y HA 0.186 4.735 4.550 -0.000 0.000 0.293 218 Y C 0.738 176.659 175.900 0.035 0.000 1.119 218 Y CA -0.325 57.778 58.100 0.005 0.000 1.203 218 Y CB 0.203 38.663 38.460 0.001 0.000 1.026 218 Y HN -0.104 nan 8.280 nan 0.000 0.549 219 I N 4.575 125.154 120.570 0.014 0.000 2.741 219 I HA -0.079 4.091 4.170 -0.000 0.000 0.288 219 I C 0.175 176.325 176.117 0.054 0.000 1.192 219 I CA 0.475 61.765 61.300 -0.016 0.000 1.426 219 I CB 0.158 38.201 38.000 0.072 0.000 1.367 219 I HN 0.138 nan 8.210 nan 0.000 0.563 220 R N 5.221 125.706 120.500 -0.025 0.000 2.297 220 R HA 0.480 4.820 4.340 -0.000 0.000 0.308 220 R C -0.976 175.439 176.300 0.191 0.000 1.029 220 R CA -0.871 55.273 56.100 0.075 0.000 0.929 220 R CB 0.689 30.957 30.300 -0.052 0.000 1.046 220 R HN 0.458 nan 8.270 nan 0.000 0.461 221 H N 0.763 119.806 119.070 -0.045 0.000 2.481 221 H HA 0.336 4.892 4.556 -0.000 0.000 0.339 221 H C 1.055 176.366 175.328 -0.029 0.000 1.131 221 H CA -0.123 55.908 56.048 -0.028 0.000 1.301 221 H CB 1.516 31.267 29.762 -0.018 0.000 1.476 221 H HN 0.971 nan 8.280 nan 0.000 0.529 222 G N 0.906 109.754 108.800 0.080 0.000 2.256 222 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.272 222 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.272 222 G C 0.249 175.158 174.900 0.015 0.000 1.076 222 G CA -0.038 45.084 45.100 0.036 0.000 0.882 222 G HN 0.899 nan 8.290 nan 0.000 0.497 223 A N 0.633 123.454 122.820 0.001 0.000 2.451 223 A HA 0.688 5.008 4.320 -0.000 0.000 0.266 223 A C 0.921 178.500 177.584 -0.009 0.000 1.119 223 A CA 1.014 53.045 52.037 -0.010 0.000 0.786 223 A CB 0.217 19.203 19.000 -0.024 0.000 1.061 223 A HN 1.684 nan 8.150 nan 0.000 0.503 224 T N 1.298 115.849 114.554 -0.005 0.000 2.807 224 T HA 0.407 4.757 4.350 -0.000 0.000 0.279 224 T C 0.714 175.415 174.700 0.001 0.000 0.993 224 T CA -0.592 61.506 62.100 -0.002 0.000 0.970 224 T CB 1.278 70.146 68.868 -0.001 0.000 0.950 224 T HN 0.651 nan 8.240 nan 0.000 0.441 225 L N 1.530 122.755 121.223 0.003 0.000 2.349 225 L HA 0.024 4.364 4.340 -0.000 0.000 0.220 225 L C 1.048 177.925 176.870 0.011 0.000 1.130 225 L CA 1.941 56.787 54.840 0.010 0.000 0.791 225 L CB -0.755 41.311 42.059 0.012 0.000 0.918 225 L HN 0.699 nan 8.230 nan 0.000 0.444 226 D N -1.672 118.732 120.400 0.007 0.000 2.277 226 D HA -0.052 4.588 4.640 -0.000 0.000 0.209 226 D C 2.320 178.624 176.300 0.005 0.000 0.970 226 D CA 1.103 55.107 54.000 0.007 0.000 0.874 226 D CB 0.011 40.814 40.800 0.005 0.000 0.982 226 D HN 0.505 nan 8.370 nan 0.000 0.504 227 S N 0.119 115.822 115.700 0.004 0.000 2.414 227 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 227 S C 1.968 176.570 174.600 0.004 0.000 1.022 227 S CA 0.426 58.627 58.200 0.002 0.000 0.958 227 S CB -0.232 62.968 63.200 -0.001 0.000 0.797 227 S HN 0.111 nan 8.310 nan 0.000 0.493 228 M N 3.070 122.674 119.600 0.007 0.000 2.082 228 M HA 0.060 4.540 4.480 -0.000 0.000 0.258 228 M C 2.077 178.386 176.300 0.016 0.000 1.069 228 M CA 2.014 57.321 55.300 0.012 0.000 1.102 228 M CB -0.962 31.649 32.600 0.017 0.000 1.336 228 M HN 0.391 nan 8.290 nan 0.000 0.404 229 A N -0.685 122.144 122.820 0.015 0.000 2.172 229 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 229 A C 1.977 179.567 177.584 0.011 0.000 1.154 229 A CA 1.298 53.344 52.037 0.016 0.000 0.701 229 A CB -0.740 18.269 19.000 0.015 0.000 0.789 229 A HN 0.664 nan 8.150 nan 0.000 0.465 230 K N -0.496 119.908 120.400 0.007 0.000 2.400 230 K HA 0.213 4.533 4.320 -0.000 0.000 0.194 230 K C -0.113 176.487 176.600 0.000 0.000 1.033 230 K CA -0.095 56.194 56.287 0.003 0.000 1.021 230 K CB -0.076 32.425 32.500 0.001 0.000 0.808 230 K HN 0.448 nan 8.250 nan 0.000 0.505 231 L N 1.567 122.791 121.223 0.001 0.000 2.452 231 L HA 0.143 4.482 4.340 -0.000 0.000 0.267 231 L C 0.504 177.369 176.870 -0.009 0.000 1.188 231 L CA -0.290 54.547 54.840 -0.005 0.000 0.821 231 L CB 0.322 42.380 42.059 -0.001 0.000 1.102 231 L HN -0.006 nan 8.230 nan 0.000 0.470 232 R N 1.651 122.138 120.500 -0.022 0.000 2.500 232 R HA 0.374 4.714 4.340 -0.000 0.000 0.277 232 R C -2.292 173.981 176.300 -0.045 0.000 1.026 232 R CA -1.716 54.367 56.100 -0.028 0.000 1.058 232 R CB 0.734 31.014 30.300 -0.033 0.000 1.078 232 R HN 0.336 nan 8.270 nan 0.000 0.509 233 P HA -0.039 nan 4.420 nan 0.000 0.266 233 P C -0.474 176.736 177.300 -0.150 0.000 1.195 233 P CA 0.322 63.395 63.100 -0.045 0.000 0.768 233 P CB 0.819 32.515 31.700 -0.006 0.000 0.838 234 A N 1.509 124.139 122.820 -0.317 0.000 2.132 234 A HA 0.101 4.421 4.320 -0.000 0.000 0.213 234 A C 0.810 177.827 177.584 -0.945 0.000 1.154 234 A CA 1.028 52.623 52.037 -0.736 0.000 0.753 234 A CB -0.715 17.614 19.000 -1.119 0.000 0.826 234 A HN 0.518 nan 8.150 nan 0.000 0.469 235 F N -1.075 118.833 119.950 -0.069 0.000 2.102 235 F HA 0.266 4.793 4.527 0.000 0.000 0.245 235 F C 0.390 176.155 175.800 -0.057 0.000 1.049 235 F CA -0.593 57.362 58.000 -0.075 0.000 1.227 235 F CB -0.551 38.381 39.000 -0.114 0.000 1.527 235 F HN -0.049 nan 8.300 nan 0.000 0.624 236 D N 1.450 121.946 120.400 0.160 0.000 2.401 236 D HA 0.092 4.732 4.640 -0.000 0.000 0.254 236 D C 0.881 177.197 176.300 0.026 0.000 1.192 236 D CA 0.224 54.257 54.000 0.055 0.000 0.885 236 D CB 1.190 42.002 40.800 0.019 0.000 1.147 236 D HN -0.092 nan 8.370 nan 0.000 0.478 237 K N 2.218 122.628 120.400 0.016 0.000 2.152 237 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 237 K C 0.813 177.414 176.600 0.002 0.000 1.048 237 K CA 1.206 57.496 56.287 0.004 0.000 0.933 237 K CB -0.034 32.470 32.500 0.007 0.000 0.721 237 K HN 0.705 nan 8.250 nan 0.000 0.447 238 E N -1.080 119.123 120.200 0.005 0.000 3.167 238 E HA 0.287 4.636 4.350 -0.000 0.000 0.210 238 E C 0.424 177.026 176.600 0.004 0.000 1.004 238 E CA -0.469 55.933 56.400 0.003 0.000 1.256 238 E CB 0.430 30.131 29.700 0.002 0.000 1.193 238 E HN 0.081 nan 8.360 nan 0.000 0.448 239 G N -0.083 108.722 108.800 0.009 0.000 2.606 239 G HA2 0.207 4.167 3.960 -0.000 0.000 0.262 239 G HA3 0.207 4.167 3.960 -0.000 0.000 0.262 239 G C 0.267 175.178 174.900 0.018 0.000 1.394 239 G CA 0.100 45.207 45.100 0.011 0.000 1.044 239 G HN 0.097 nan 8.290 nan 0.000 0.553 240 T N -1.710 112.858 114.554 0.023 0.000 2.964 240 T HA 0.198 4.548 4.350 -0.000 0.000 0.249 240 T C 0.591 175.324 174.700 0.055 0.000 1.000 240 T CA 0.006 62.124 62.100 0.030 0.000 0.992 240 T CB 0.033 68.912 68.868 0.018 0.000 1.087 240 T HN 0.152 nan 8.240 nan 0.000 0.489 241 V N 3.897 123.863 119.914 0.086 0.000 2.530 241 V HA 0.491 4.611 4.120 -0.000 0.000 0.282 241 V C 0.667 176.861 176.094 0.167 0.000 1.048 241 V CA -0.218 62.180 62.300 0.164 0.000 0.997 241 V CB 0.979 32.931 31.823 0.216 0.000 0.987 241 V HN 0.653 nan 8.190 nan 0.000 0.477 242 T N 1.548 116.188 114.554 0.143 0.000 2.907 242 T HA 0.652 5.002 4.350 -0.000 0.000 0.290 242 T C 1.033 175.772 174.700 0.065 0.000 1.066 242 T CA -0.104 62.027 62.100 0.052 0.000 1.012 242 T CB 1.950 70.840 68.868 0.036 0.000 1.184 242 T HN 0.673 nan 8.240 nan 0.000 0.522 243 A N 0.290 123.103 122.820 -0.012 0.000 2.131 243 A HA 0.182 4.502 4.320 -0.000 0.000 0.220 243 A C 2.104 179.721 177.584 0.055 0.000 1.158 243 A CA 1.872 53.916 52.037 0.011 0.000 0.665 243 A CB -1.424 17.565 19.000 -0.018 0.000 0.795 243 A HN 1.104 nan 8.150 nan 0.000 0.460 244 G N 0.592 109.423 108.800 0.051 0.000 2.437 244 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.212 244 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.212 244 G C 1.002 175.948 174.900 0.076 0.000 1.174 244 G CA 0.662 45.793 45.100 0.051 0.000 0.811 244 G HN 0.742 nan 8.290 nan 0.000 0.537 245 N N 0.780 119.541 118.700 0.101 0.000 2.362 245 N HA 0.456 5.196 4.740 -0.000 0.000 0.204 245 N C 0.186 175.787 175.510 0.151 0.000 1.166 245 N CA 0.417 53.545 53.050 0.130 0.000 0.831 245 N CB 0.402 38.967 38.487 0.129 0.000 1.008 245 N HN 0.353 nan 8.380 nan 0.000 0.472 246 A N -0.198 122.696 122.820 0.124 0.000 2.413 246 A HA 0.709 5.028 4.320 -0.000 0.000 0.307 246 A C 0.134 177.673 177.584 -0.074 0.000 1.087 246 A CA -0.743 51.300 52.037 0.010 0.000 0.750 246 A CB 0.962 20.082 19.000 0.201 0.000 1.296 246 A HN 0.312 nan 8.150 nan 0.000 0.423 247 S N 0.579 116.115 115.700 -0.274 0.000 2.596 247 S HA 0.607 5.077 4.470 -0.000 0.000 0.260 247 S C 0.669 175.226 174.600 -0.071 0.000 1.336 247 S CA 0.070 58.195 58.200 -0.124 0.000 0.993 247 S CB 0.749 63.797 63.200 -0.254 0.000 0.923 247 S HN 1.549 nan 8.310 nan 0.000 0.567 248 G N -0.649 108.117 108.800 -0.057 0.000 2.671 248 G HA2 0.612 4.572 3.960 -0.000 0.000 0.275 248 G HA3 0.612 4.572 3.960 -0.000 0.000 0.275 248 G C -1.011 173.743 174.900 -0.243 0.000 1.368 248 G CA -1.307 43.692 45.100 -0.168 0.000 1.044 248 G HN 0.711 nan 8.290 nan 0.000 0.543 249 L N 0.379 121.415 121.223 -0.310 0.000 2.307 249 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 249 L C -0.659 176.069 176.870 -0.237 0.000 1.023 249 L CA -0.687 53.948 54.840 -0.341 0.000 0.810 249 L CB 1.706 43.324 42.059 -0.735 0.000 1.231 249 L HN 0.464 nan 8.230 nan 0.000 0.423 250 N N 0.659 119.281 118.700 -0.131 0.000 2.591 250 N HA 0.441 5.181 4.740 -0.000 0.000 0.263 250 N C -1.915 173.600 175.510 0.008 0.000 1.308 250 N CA -0.933 52.073 53.050 -0.072 0.000 0.837 250 N CB 1.894 40.270 38.487 -0.185 0.000 1.548 250 N HN 0.424 nan 8.380 nan 0.000 0.493 251 D N -0.031 120.411 120.400 0.071 0.000 2.256 251 D HA 0.711 5.351 4.640 -0.000 0.000 0.246 251 D C -0.056 176.292 176.300 0.080 0.000 1.042 251 D CA -0.392 53.661 54.000 0.089 0.000 0.841 251 D CB 1.958 42.879 40.800 0.201 0.000 1.223 251 D HN 0.615 nan 8.370 nan 0.000 0.470 252 G N -0.694 108.065 108.800 -0.068 0.000 2.451 252 G HA2 0.640 4.600 3.960 -0.000 0.000 0.292 252 G HA3 0.640 4.600 3.960 -0.000 0.000 0.292 252 G C -2.006 172.785 174.900 -0.181 0.000 1.427 252 G CA -0.381 44.649 45.100 -0.116 0.000 0.792 252 G HN 0.644 nan 8.290 nan 0.000 0.498 253 A N -1.315 121.401 122.820 -0.173 0.000 2.606 253 A HA 1.152 5.472 4.320 -0.000 0.000 0.293 253 A C -0.481 177.038 177.584 -0.108 0.000 1.082 253 A CA 0.239 52.182 52.037 -0.155 0.000 0.685 253 A CB 1.442 20.325 19.000 -0.195 0.000 1.284 253 A HN 2.676 nan 8.150 nan 0.000 0.408 254 A N -0.559 122.209 122.820 -0.086 0.000 2.594 254 A HA 1.027 5.347 4.320 -0.000 0.000 0.296 254 A C -0.561 176.994 177.584 -0.048 0.000 1.056 254 A CA 0.294 52.299 52.037 -0.053 0.000 0.693 254 A CB 0.521 19.494 19.000 -0.046 0.000 1.278 254 A HN 2.792 nan 8.150 nan 0.000 0.408 255 A N -0.297 122.511 122.820 -0.020 0.000 2.536 255 A HA 1.102 5.422 4.320 -0.000 0.000 0.293 255 A C -0.706 176.878 177.584 -0.001 0.000 1.119 255 A CA -0.019 52.001 52.037 -0.028 0.000 0.654 255 A CB 0.553 19.529 19.000 -0.041 0.000 1.291 255 A HN 2.745 nan 8.150 nan 0.000 0.439 256 A N -0.071 122.739 122.820 -0.016 0.000 2.517 256 A HA 0.640 4.960 4.320 -0.000 0.000 0.297 256 A C -1.358 176.215 177.584 -0.018 0.000 1.050 256 A CA -0.301 51.733 52.037 -0.006 0.000 0.694 256 A CB 1.051 20.044 19.000 -0.011 0.000 1.277 256 A HN 1.274 nan 8.150 nan 0.000 0.400 257 L N 3.631 124.849 121.223 -0.008 0.000 2.315 257 L HA 0.349 4.689 4.340 -0.000 0.000 0.283 257 L C -1.078 175.783 176.870 -0.015 0.000 1.089 257 L CA -0.425 54.409 54.840 -0.011 0.000 0.833 257 L CB 0.544 42.602 42.059 -0.002 0.000 1.170 257 L HN 0.560 nan 8.230 nan 0.000 0.442 258 L N 6.605 127.818 121.223 -0.017 0.000 2.325 258 L HA 0.638 4.978 4.340 -0.000 0.000 0.278 258 L C 0.093 176.958 176.870 -0.008 0.000 1.023 258 L CA -0.303 54.527 54.840 -0.016 0.000 0.811 258 L CB 1.628 43.672 42.059 -0.025 0.000 1.249 258 L HN 0.743 nan 8.230 nan 0.000 0.431 259 M N 0.452 120.050 119.600 -0.004 0.000 3.012 259 M HA 0.438 4.918 4.480 -0.000 0.000 0.272 259 M C -0.520 175.782 176.300 0.004 0.000 1.187 259 M CA -0.765 54.536 55.300 0.001 0.000 0.813 259 M CB 2.005 34.606 32.600 0.002 0.000 1.626 259 M HN 0.417 nan 8.290 nan 0.000 0.507 260 S N -0.313 115.392 115.700 0.007 0.000 2.593 260 S HA 0.147 4.617 4.470 -0.000 0.000 0.269 260 S C 0.649 175.254 174.600 0.008 0.000 1.334 260 S CA 0.470 58.676 58.200 0.009 0.000 1.015 260 S CB 1.229 64.435 63.200 0.011 0.000 0.912 260 S HN 0.949 nan 8.310 nan 0.000 0.541 261 E N 1.520 121.727 120.200 0.011 0.000 2.153 261 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 261 E C 2.082 178.688 176.600 0.010 0.000 0.988 261 E CA 1.165 57.572 56.400 0.011 0.000 0.811 261 E CB -0.548 29.161 29.700 0.015 0.000 0.746 261 E HN 0.846 nan 8.360 nan 0.000 0.466 262 A N 0.986 123.812 122.820 0.010 0.000 1.873 262 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 262 A C 2.042 179.631 177.584 0.008 0.000 1.186 262 A CA 1.738 53.781 52.037 0.009 0.000 0.616 262 A CB -0.596 18.410 19.000 0.010 0.000 0.823 262 A HN 0.322 nan 8.150 nan 0.000 0.442 263 E N 0.321 120.525 120.200 0.007 0.000 2.118 263 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 263 E C 1.953 178.557 176.600 0.005 0.000 0.992 263 E CA 1.656 58.059 56.400 0.006 0.000 0.804 263 E CB -0.425 29.279 29.700 0.006 0.000 0.741 263 E HN 0.485 nan 8.360 nan 0.000 0.458 264 A N -0.069 122.753 122.820 0.004 0.000 1.902 264 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 264 A C 2.433 180.019 177.584 0.003 0.000 1.181 264 A CA 1.913 53.952 52.037 0.003 0.000 0.623 264 A CB -1.120 17.881 19.000 0.001 0.000 0.818 264 A HN 0.343 nan 8.150 nan 0.000 0.443 265 S N -0.347 115.355 115.700 0.004 0.000 2.359 265 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 265 S C 2.176 176.779 174.600 0.005 0.000 1.035 265 S CA 1.674 59.877 58.200 0.005 0.000 1.018 265 S CB -0.371 62.832 63.200 0.006 0.000 0.876 265 S HN 0.634 nan 8.310 nan 0.000 0.448 266 R N 0.304 120.807 120.500 0.005 0.000 2.127 266 R HA 0.014 4.354 4.340 -0.000 0.000 0.238 266 R C 2.150 178.452 176.300 0.005 0.000 1.134 266 R CA 1.371 57.474 56.100 0.005 0.000 0.975 266 R CB -0.249 30.054 30.300 0.005 0.000 0.865 266 R HN 0.417 nan 8.270 nan 0.000 0.447 267 R N -0.130 120.372 120.500 0.004 0.000 2.334 267 R HA 0.126 4.466 4.340 -0.000 0.000 0.216 267 R C 0.708 177.010 176.300 0.004 0.000 0.905 267 R CA 0.423 56.526 56.100 0.004 0.000 1.064 267 R CB 0.675 30.978 30.300 0.004 0.000 1.046 267 R HN 0.294 nan 8.270 nan 0.000 0.508 268 G N 2.148 110.950 108.800 0.003 0.000 2.305 268 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.287 268 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.287 268 G C 0.075 174.976 174.900 0.002 0.000 1.036 268 G CA 0.143 45.244 45.100 0.003 0.000 0.887 268 G HN 0.291 nan 8.290 nan 0.000 0.505 269 I N -0.004 120.567 120.570 0.001 0.000 2.385 269 I HA 0.208 4.378 4.170 -0.000 0.000 0.294 269 I C 0.400 176.513 176.117 -0.006 0.000 0.988 269 I CA -0.652 60.647 61.300 -0.002 0.000 1.265 269 I CB 1.376 39.375 38.000 -0.002 0.000 1.388 269 I HN -0.028 nan 8.210 nan 0.000 0.480 270 Q N 7.122 126.916 119.800 -0.010 0.000 2.490 270 Q HA 0.298 4.638 4.340 -0.000 0.000 0.226 270 Q C -2.233 173.750 176.000 -0.028 0.000 1.132 270 Q CA -1.728 54.065 55.803 -0.016 0.000 0.928 270 Q CB 0.493 29.222 28.738 -0.016 0.000 1.299 270 Q HN 0.298 nan 8.270 nan 0.000 0.528 271 P HA -0.005 nan 4.420 nan 0.000 0.266 271 P C 0.751 178.016 177.300 -0.058 0.000 1.195 271 P CA -0.368 62.712 63.100 -0.034 0.000 0.768 271 P CB 0.873 32.563 31.700 -0.018 0.000 0.838 272 L N 1.051 122.221 121.223 -0.088 0.000 2.633 272 L HA 0.150 4.490 4.340 -0.000 0.000 0.235 272 L C 1.180 177.996 176.870 -0.090 0.000 1.163 272 L CA 1.464 56.219 54.840 -0.142 0.000 0.859 272 L CB -1.617 40.304 42.059 -0.230 0.000 0.973 272 L HN 0.725 nan 8.230 nan 0.000 0.451 273 G N -0.186 108.588 108.800 -0.043 0.000 2.352 273 G HA2 0.164 4.124 3.960 -0.000 0.000 0.302 273 G HA3 0.164 4.124 3.960 -0.000 0.000 0.302 273 G C -1.187 173.721 174.900 0.014 0.000 1.370 273 G CA -0.920 44.177 45.100 -0.006 0.000 0.918 273 G HN 0.088 nan 8.290 nan 0.000 0.610 274 R N 0.067 120.593 120.500 0.043 0.000 2.439 274 R HA 0.639 4.979 4.340 -0.000 0.000 0.310 274 R C -0.220 176.113 176.300 0.056 0.000 0.955 274 R CA -0.946 55.182 56.100 0.046 0.000 0.853 274 R CB 0.898 31.232 30.300 0.057 0.000 1.171 274 R HN 0.481 nan 8.270 nan 0.000 0.449 275 I N 6.577 127.168 120.570 0.036 0.000 2.483 275 I HA -0.030 4.140 4.170 -0.000 0.000 0.291 275 I C 1.427 177.555 176.117 0.019 0.000 1.112 275 I CA -0.092 61.228 61.300 0.033 0.000 1.350 275 I CB 1.248 39.263 38.000 0.025 0.000 1.419 275 I HN 0.635 nan 8.210 nan 0.000 0.523 276 V N 4.712 124.610 119.914 -0.027 0.000 2.992 276 V HA 0.084 4.204 4.120 -0.000 0.000 0.250 276 V C 0.798 176.805 176.094 -0.146 0.000 1.090 276 V CA 1.456 63.688 62.300 -0.112 0.000 1.101 276 V CB 0.429 32.114 31.823 -0.229 0.000 0.743 276 V HN 0.849 nan 8.190 nan 0.000 0.468 277 S N -0.641 114.993 115.700 -0.110 0.000 2.636 277 S HA 0.610 5.080 4.470 -0.000 0.000 0.266 277 S C -1.498 173.182 174.600 0.132 0.000 1.147 277 S CA -0.189 57.981 58.200 -0.050 0.000 0.815 277 S CB 1.385 64.452 63.200 -0.222 0.000 1.119 277 S HN 1.415 nan 8.310 nan 0.000 0.470 278 W N 0.334 121.591 121.300 -0.072 0.000 3.059 278 W HA 0.785 5.445 4.660 -0.000 0.000 0.329 278 W C -1.937 174.571 176.519 -0.017 0.000 1.246 278 W CA -0.673 56.653 57.345 -0.031 0.000 1.190 278 W CB 0.832 30.284 29.460 -0.014 0.000 1.423 278 W HN 1.501 nan 8.180 nan 0.000 0.571 279 A N 1.234 123.975 122.820 -0.131 0.000 2.606 279 A HA 0.755 5.075 4.320 -0.000 0.000 0.293 279 A C -1.607 175.956 177.584 -0.034 0.000 1.082 279 A CA -0.511 51.258 52.037 -0.446 0.000 0.685 279 A CB 1.827 20.676 19.000 -0.252 0.000 1.284 279 A HN 0.783 nan 8.150 nan 0.000 0.408 280 T N 0.216 114.711 114.554 -0.098 0.000 2.952 280 T HA 0.655 5.005 4.350 -0.000 0.000 0.305 280 T C -1.522 173.194 174.700 0.026 0.000 1.064 280 T CA -0.233 61.932 62.100 0.108 0.000 1.008 280 T CB 1.076 70.126 68.868 0.303 0.000 1.078 280 T HN 1.225 nan 8.240 nan 0.000 0.459 281 V N 2.484 122.425 119.914 0.044 0.000 3.147 281 V HA 0.879 4.999 4.120 -0.000 0.000 0.306 281 V C 0.596 176.712 176.094 0.037 0.000 1.209 281 V CA -0.847 61.466 62.300 0.021 0.000 1.023 281 V CB 2.318 34.142 31.823 0.002 0.000 1.059 281 V HN 1.056 nan 8.190 nan 0.000 0.435 282 G N 0.337 109.153 108.800 0.026 0.000 2.471 282 G HA2 0.845 4.805 3.960 -0.000 0.000 0.332 282 G HA3 0.845 4.805 3.960 -0.000 0.000 0.332 282 G C -0.790 174.122 174.900 0.020 0.000 1.176 282 G CA -0.243 44.873 45.100 0.028 0.000 0.949 282 G HN 1.316 nan 8.290 nan 0.000 0.488 283 V N -2.419 117.508 119.914 0.022 0.000 3.130 283 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 283 V C -0.808 175.293 176.094 0.012 0.000 1.413 283 V CA -1.250 61.062 62.300 0.019 0.000 1.053 283 V CB 1.553 33.395 31.823 0.032 0.000 1.075 283 V HN 0.632 nan 8.190 nan 0.000 0.465 284 D N 1.106 121.514 120.400 0.013 0.000 2.425 284 D HA 0.255 4.895 4.640 -0.000 0.000 0.247 284 D C -1.748 174.570 176.300 0.029 0.000 1.147 284 D CA -1.136 52.871 54.000 0.012 0.000 0.879 284 D CB 2.037 42.844 40.800 0.012 0.000 1.179 284 D HN 0.343 nan 8.370 nan 0.000 0.456 285 P HA -0.150 nan 4.420 nan 0.000 0.216 285 P C 0.902 178.247 177.300 0.075 0.000 1.150 285 P CA 1.501 64.674 63.100 0.121 0.000 0.843 285 P CB 0.209 32.062 31.700 0.254 0.000 0.787 286 K N -0.558 119.820 120.400 -0.036 0.000 2.360 286 K HA -0.029 4.291 4.320 -0.000 0.000 0.201 286 K C 1.031 177.597 176.600 -0.058 0.000 1.046 286 K CA 1.309 57.522 56.287 -0.124 0.000 0.945 286 K CB -0.219 32.112 32.500 -0.281 0.000 0.750 286 K HN 0.202 nan 8.250 nan 0.000 0.464 287 V N -1.698 118.204 119.914 -0.020 0.000 2.925 287 V HA 0.114 4.234 4.120 -0.000 0.000 0.361 287 V C 0.968 177.066 176.094 0.006 0.000 1.361 287 V CA -0.540 61.754 62.300 -0.009 0.000 1.184 287 V CB 0.064 31.907 31.823 0.032 0.000 1.245 287 V HN 0.106 nan 8.190 nan 0.000 0.575 288 M N 0.598 120.208 119.600 0.016 0.000 2.426 288 M HA 0.150 4.630 4.480 -0.000 0.000 0.261 288 M C 1.639 177.956 176.300 0.027 0.000 1.068 288 M CA 2.488 57.811 55.300 0.037 0.000 1.066 288 M CB -1.471 31.168 32.600 0.065 0.000 1.399 288 M HN 0.305 nan 8.290 nan 0.000 0.449 289 G N -0.118 108.678 108.800 -0.006 0.000 2.679 289 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.212 289 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.212 289 G C 1.411 176.283 174.900 -0.047 0.000 1.137 289 G CA 0.878 45.967 45.100 -0.020 0.000 0.787 289 G HN 0.698 nan 8.290 nan 0.000 0.534 290 T N -2.522 112.018 114.554 -0.024 0.000 3.081 290 T HA 0.187 4.537 4.350 -0.000 0.000 0.255 290 T C 2.379 177.085 174.700 0.010 0.000 1.113 290 T CA 0.926 63.016 62.100 -0.017 0.000 1.082 290 T CB 0.219 69.124 68.868 0.063 0.000 0.939 290 T HN 0.128 nan 8.240 nan 0.000 0.506 291 G N 2.991 111.807 108.800 0.027 0.000 2.547 291 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.221 291 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.221 291 G C -0.663 174.267 174.900 0.049 0.000 1.140 291 G CA 0.751 45.878 45.100 0.044 0.000 0.760 291 G HN 0.465 nan 8.290 nan 0.000 0.583 292 P HA 0.058 nan 4.420 nan 0.000 0.236 292 P C 1.430 178.761 177.300 0.052 0.000 1.172 292 P CA 0.528 63.677 63.100 0.082 0.000 0.759 292 P CB 0.030 31.793 31.700 0.105 0.000 0.843 293 I N -0.409 120.166 120.570 0.008 0.000 2.499 293 I HA 0.011 4.181 4.170 -0.000 0.000 0.243 293 I C -0.704 175.406 176.117 -0.013 0.000 1.085 293 I CA 0.635 61.916 61.300 -0.032 0.000 1.422 293 I CB -1.534 36.450 38.000 -0.026 0.000 1.165 293 I HN -0.059 nan 8.210 nan 0.000 0.440 294 P HA -0.094 nan 4.420 nan 0.000 0.218 294 P C 1.321 178.624 177.300 0.006 0.000 1.149 294 P CA 1.408 64.510 63.100 0.004 0.000 0.817 294 P CB 0.016 31.722 31.700 0.010 0.000 0.785 295 A N -0.751 122.086 122.820 0.027 0.000 1.897 295 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 295 A C 2.359 179.977 177.584 0.056 0.000 1.181 295 A CA 1.805 53.867 52.037 0.042 0.000 0.620 295 A CB -1.419 17.629 19.000 0.080 0.000 0.821 295 A HN 0.090 nan 8.150 nan 0.000 0.443 296 S N -0.735 115.012 115.700 0.078 0.000 2.423 296 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 296 S C 2.057 176.704 174.600 0.078 0.000 1.014 296 S CA 1.096 59.370 58.200 0.124 0.000 0.965 296 S CB -0.200 63.100 63.200 0.166 0.000 0.785 296 S HN 0.581 nan 8.310 nan 0.000 0.495 297 R N 0.858 121.371 120.500 0.021 0.000 2.066 297 R HA 0.138 4.478 4.340 -0.000 0.000 0.224 297 R C 2.273 178.571 176.300 -0.004 0.000 1.122 297 R CA 0.625 56.730 56.100 0.007 0.000 0.974 297 R CB -0.176 30.114 30.300 -0.016 0.000 0.871 297 R HN 0.034 nan 8.270 nan 0.000 0.435 298 K N 1.115 121.500 120.400 -0.026 0.000 2.147 298 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 298 K C 1.839 178.386 176.600 -0.089 0.000 1.049 298 K CA 1.490 57.737 56.287 -0.066 0.000 0.936 298 K CB -0.180 32.264 32.500 -0.094 0.000 0.722 298 K HN 0.153 nan 8.250 nan 0.000 0.446 299 A N 1.069 123.855 122.820 -0.057 0.000 1.855 299 A HA -0.101 4.218 4.320 -0.000 0.000 0.215 299 A C 2.374 179.916 177.584 -0.070 0.000 1.191 299 A CA 1.165 53.163 52.037 -0.065 0.000 0.613 299 A CB -0.603 18.410 19.000 0.021 0.000 0.829 299 A HN 0.259 nan 8.150 nan 0.000 0.442 300 L N -0.830 120.402 121.223 0.015 0.000 2.046 300 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 300 L C 2.674 179.547 176.870 0.005 0.000 1.077 300 L CA 1.843 56.718 54.840 0.059 0.000 0.747 300 L CB -0.592 41.571 42.059 0.173 0.000 0.896 300 L HN 0.605 nan 8.230 nan 0.000 0.432 301 E N 0.569 120.765 120.200 -0.008 0.000 2.033 301 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 301 E C 2.305 178.867 176.600 -0.064 0.000 1.011 301 E CA 1.544 57.931 56.400 -0.022 0.000 0.815 301 E CB 0.013 29.692 29.700 -0.033 0.000 0.755 301 E HN 0.348 nan 8.360 nan 0.000 0.451 302 R N -0.383 120.052 120.500 -0.109 0.000 2.211 302 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 302 R C 2.117 178.310 176.300 -0.178 0.000 1.144 302 R CA 0.949 56.965 56.100 -0.141 0.000 0.992 302 R CB -0.200 29.990 30.300 -0.183 0.000 0.869 302 R HN 0.181 nan 8.270 nan 0.000 0.462 303 A N -0.060 122.606 122.820 -0.257 0.000 2.132 303 A HA 0.205 4.525 4.320 -0.000 0.000 0.213 303 A C 1.561 178.987 177.584 -0.263 0.000 1.154 303 A CA 0.770 52.522 52.037 -0.475 0.000 0.753 303 A CB 0.047 18.404 19.000 -1.071 0.000 0.826 303 A HN 0.409 nan 8.150 nan 0.000 0.469 304 G N -2.543 106.220 108.800 -0.062 0.000 2.160 304 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 304 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 304 G C -0.300 174.775 174.900 0.291 0.000 1.008 304 G CA 0.308 45.462 45.100 0.089 0.000 0.724 304 G HN 0.353 nan 8.290 nan 0.000 0.514 305 W N 1.034 122.353 121.300 0.032 0.000 2.365 305 W HA 0.650 5.310 4.660 -0.000 0.000 0.316 305 W C 0.706 177.253 176.519 0.046 0.000 1.164 305 W CA -1.533 55.837 57.345 0.042 0.000 1.204 305 W CB 0.741 30.234 29.460 0.055 0.000 1.213 305 W HN 0.055 nan 8.180 nan 0.000 0.539 306 K N 2.782 123.329 120.400 0.244 0.000 2.118 306 K HA 0.221 4.541 4.320 -0.000 0.000 0.264 306 K C 1.062 177.761 176.600 0.165 0.000 1.000 306 K CA -0.738 55.642 56.287 0.155 0.000 0.929 306 K CB 1.239 33.796 32.500 0.094 0.000 1.021 306 K HN 0.171 nan 8.250 nan 0.000 0.463 307 I N 1.235 121.893 120.570 0.147 0.000 2.381 307 I HA -0.247 3.923 4.170 -0.000 0.000 0.255 307 I C 1.944 178.166 176.117 0.176 0.000 1.140 307 I CA 1.701 63.108 61.300 0.178 0.000 1.404 307 I CB -0.659 37.407 38.000 0.109 0.000 1.075 307 I HN 0.910 nan 8.210 nan 0.000 0.433 308 G N -0.790 108.076 108.800 0.109 0.000 3.042 308 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.212 308 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.212 308 G C 1.143 176.054 174.900 0.018 0.000 1.166 308 G CA 0.042 45.186 45.100 0.073 0.000 0.767 308 G HN 0.273 nan 8.290 nan 0.000 0.546 309 D N 0.676 121.072 120.400 -0.008 0.000 2.224 309 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 309 D C 1.313 177.500 176.300 -0.188 0.000 0.965 309 D CA 0.148 54.064 54.000 -0.140 0.000 0.852 309 D CB 0.110 40.757 40.800 -0.256 0.000 0.947 309 D HN 0.233 nan 8.370 nan 0.000 0.494 310 L N 2.128 123.308 121.223 -0.072 0.000 2.584 310 L HA -0.033 4.307 4.340 -0.000 0.000 0.272 310 L C 1.272 178.096 176.870 -0.076 0.000 1.195 310 L CA -0.082 54.720 54.840 -0.063 0.000 0.920 310 L CB 0.596 42.699 42.059 0.074 0.000 1.173 310 L HN -0.163 nan 8.230 nan 0.000 0.489 311 D N 2.596 122.928 120.400 -0.114 0.000 2.213 311 D HA 0.103 4.743 4.640 -0.000 0.000 0.205 311 D C 0.054 176.306 176.300 -0.081 0.000 0.961 311 D CA 0.994 54.941 54.000 -0.090 0.000 0.853 311 D CB 0.598 41.340 40.800 -0.097 0.000 0.967 311 D HN 0.183 nan 8.370 nan 0.000 0.496 312 L N 0.390 121.558 121.223 -0.090 0.000 2.526 312 L HA 0.338 4.678 4.340 -0.000 0.000 0.263 312 L C -1.535 175.249 176.870 -0.144 0.000 0.943 312 L CA -0.628 54.150 54.840 -0.103 0.000 0.859 312 L CB 2.385 44.407 42.059 -0.062 0.000 1.313 312 L HN -0.354 nan 8.230 nan 0.000 0.406 313 V N 3.282 123.054 119.914 -0.238 0.000 2.823 313 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 313 V C -0.915 175.039 176.094 -0.234 0.000 1.072 313 V CA -0.631 61.459 62.300 -0.351 0.000 0.937 313 V CB 2.275 33.572 31.823 -0.877 0.000 1.013 313 V HN 0.681 nan 8.190 nan 0.000 0.430 314 E N 2.951 123.059 120.200 -0.153 0.000 2.346 314 E HA 0.526 4.876 4.350 -0.000 0.000 0.239 314 E C -0.557 176.038 176.600 -0.010 0.000 0.943 314 E CA -0.250 56.119 56.400 -0.051 0.000 0.751 314 E CB 1.810 31.517 29.700 0.012 0.000 1.241 314 E HN 0.727 nan 8.360 nan 0.000 0.423 315 A N 2.966 125.788 122.820 0.004 0.000 2.252 315 A HA 0.267 4.587 4.320 -0.000 0.000 0.309 315 A C -0.023 177.639 177.584 0.130 0.000 1.285 315 A CA -0.673 51.436 52.037 0.119 0.000 0.900 315 A CB 0.335 19.476 19.000 0.235 0.000 1.157 315 A HN 0.439 nan 8.150 nan 0.000 0.536 316 D N 2.174 122.651 120.400 0.128 0.000 2.458 316 D HA 0.096 4.736 4.640 -0.000 0.000 0.243 316 D C 0.067 176.420 176.300 0.088 0.000 1.146 316 D CA 0.471 54.547 54.000 0.127 0.000 0.877 316 D CB 0.591 41.491 40.800 0.166 0.000 1.176 316 D HN 0.562 nan 8.370 nan 0.000 0.461 317 E N 3.362 123.614 120.200 0.087 0.000 2.110 317 E HA 0.206 4.556 4.350 -0.000 0.000 0.300 317 E C 0.778 177.301 176.600 -0.128 0.000 1.278 317 E CA -0.432 55.995 56.400 0.046 0.000 1.365 317 E CB 0.560 30.370 29.700 0.182 0.000 1.283 317 E HN 0.566 nan 8.360 nan 0.000 0.490 318 A N 2.122 124.815 122.820 -0.213 0.000 1.908 318 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 318 A C 0.386 177.553 177.584 -0.694 0.000 1.181 318 A CA 1.224 52.967 52.037 -0.490 0.000 0.627 318 A CB 0.028 18.887 19.000 -0.235 0.000 0.818 318 A HN 0.391 nan 8.150 nan 0.000 0.445 319 F N -4.470 115.398 119.950 -0.135 0.000 2.619 319 F HA 0.572 5.099 4.527 -0.000 0.000 0.308 319 F C 1.039 176.714 175.800 -0.208 0.000 1.097 319 F CA -0.467 57.461 58.000 -0.119 0.000 0.953 319 F CB 1.511 40.439 39.000 -0.119 0.000 1.287 319 F HN 0.053 nan 8.300 nan 0.000 0.446 320 A N 1.755 124.574 122.820 -0.002 0.000 1.865 320 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 320 A C 2.265 179.657 177.584 -0.319 0.000 1.191 320 A CA 2.361 54.233 52.037 -0.276 0.000 0.623 320 A CB -1.242 17.753 19.000 -0.008 0.000 0.826 320 A HN 0.976 nan 8.150 nan 0.000 0.444 321 A N -0.023 122.731 122.820 -0.110 0.000 1.927 321 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 321 A C 2.136 179.576 177.584 -0.239 0.000 1.185 321 A CA 2.509 54.460 52.037 -0.143 0.000 0.639 321 A CB -0.635 18.300 19.000 -0.108 0.000 0.820 321 A HN 0.805 nan 8.150 nan 0.000 0.451 322 Q N -0.998 118.680 119.800 -0.204 0.000 2.204 322 Q HA 0.419 4.759 4.340 -0.000 0.000 0.198 322 Q C 1.909 177.727 176.000 -0.303 0.000 0.946 322 Q CA 1.478 57.128 55.803 -0.254 0.000 0.859 322 Q CB -0.819 27.843 28.738 -0.126 0.000 0.946 322 Q HN 0.412 nan 8.270 nan 0.000 0.474 323 A N 0.816 123.443 122.820 -0.322 0.000 1.908 323 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 323 A C 2.313 179.673 177.584 -0.373 0.000 1.181 323 A CA 1.501 53.331 52.037 -0.344 0.000 0.627 323 A CB -1.269 17.416 19.000 -0.526 0.000 0.818 323 A HN 0.609 nan 8.150 nan 0.000 0.445 324 C N -1.082 117.892 119.300 -0.544 0.000 2.413 324 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 324 C C 3.333 178.138 174.990 -0.308 0.000 1.228 324 C CA 0.913 59.751 59.018 -0.300 0.000 1.731 324 C CB -1.474 26.126 27.740 -0.234 0.000 2.042 324 C HN 0.721 nan 8.230 nan 0.000 0.468 325 A N 0.347 122.841 122.820 -0.543 0.000 1.892 325 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 325 A C 2.296 179.376 177.584 -0.839 0.000 1.188 325 A CA 2.546 53.920 52.037 -1.106 0.000 0.631 325 A CB -0.968 17.099 19.000 -1.556 0.000 0.822 325 A HN 0.381 nan 8.150 nan 0.000 0.447 326 V N 0.797 120.426 119.914 -0.474 0.000 2.252 326 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 326 V C 2.370 178.348 176.094 -0.194 0.000 1.056 326 V CA 2.381 64.526 62.300 -0.257 0.000 1.022 326 V CB -1.093 30.699 31.823 -0.052 0.000 0.641 326 V HN 0.579 nan 8.190 nan 0.000 0.445 327 N N -0.135 118.551 118.700 -0.023 0.000 2.149 327 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 327 N C 1.815 177.320 175.510 -0.008 0.000 1.019 327 N CA 1.509 54.636 53.050 0.128 0.000 0.857 327 N CB -0.334 38.330 38.487 0.296 0.000 0.997 327 N HN 0.515 nan 8.380 nan 0.000 0.426 328 K N 0.422 120.801 120.400 -0.036 0.000 2.031 328 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 328 K C 1.455 178.093 176.600 0.064 0.000 1.049 328 K CA 1.384 57.701 56.287 0.050 0.000 0.939 328 K CB -0.093 32.486 32.500 0.133 0.000 0.717 328 K HN 0.049 nan 8.250 nan 0.000 0.438 329 D N -0.075 120.347 120.400 0.037 0.000 2.117 329 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 329 D C 1.785 178.045 176.300 -0.066 0.000 0.982 329 D CA 1.036 55.112 54.000 0.127 0.000 0.828 329 D CB 0.208 41.145 40.800 0.230 0.000 0.967 329 D HN 0.160 nan 8.370 nan 0.000 0.464 330 L N -0.981 120.076 121.223 -0.276 0.000 2.249 330 L HA 0.275 4.615 4.340 -0.000 0.000 0.207 330 L C 1.699 178.351 176.870 -0.363 0.000 1.090 330 L CA 0.453 55.026 54.840 -0.446 0.000 0.802 330 L CB -0.188 41.292 42.059 -0.966 0.000 0.947 330 L HN 0.202 nan 8.230 nan 0.000 0.453 331 G N 0.372 108.996 108.800 -0.292 0.000 2.305 331 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.287 331 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.287 331 G C -0.142 174.791 174.900 0.056 0.000 1.036 331 G CA 0.263 45.324 45.100 -0.066 0.000 0.887 331 G HN 0.345 nan 8.290 nan 0.000 0.505 332 W N -0.383 120.948 121.300 0.052 0.000 2.093 332 W HA 0.605 5.265 4.660 -0.000 0.000 0.352 332 W C 0.168 176.713 176.519 0.042 0.000 1.294 332 W CA -2.408 54.965 57.345 0.046 0.000 1.290 332 W CB 0.184 29.675 29.460 0.051 0.000 1.149 332 W HN 0.107 nan 8.180 nan 0.000 0.606 333 D N 2.162 122.741 120.400 0.299 0.000 2.389 333 D HA 0.066 4.706 4.640 -0.000 0.000 0.263 333 D C -1.371 174.995 176.300 0.110 0.000 1.255 333 D CA -1.756 52.339 54.000 0.158 0.000 0.914 333 D CB 1.015 41.865 40.800 0.083 0.000 1.116 333 D HN 0.028 nan 8.370 nan 0.000 0.502 334 P HA -0.125 nan 4.420 nan 0.000 0.225 334 P C 1.185 178.488 177.300 0.004 0.000 1.148 334 P CA 0.843 63.994 63.100 0.085 0.000 0.779 334 P CB 0.088 31.854 31.700 0.110 0.000 0.780 335 S N -0.311 115.390 115.700 0.001 0.000 2.481 335 S HA -0.092 4.377 4.470 -0.000 0.000 0.231 335 S C 1.649 176.221 174.600 -0.046 0.000 0.996 335 S CA 0.770 58.956 58.200 -0.023 0.000 0.942 335 S CB -1.310 61.883 63.200 -0.013 0.000 0.768 335 S HN 0.363 nan 8.310 nan 0.000 0.520 336 I N -1.415 119.117 120.570 -0.064 0.000 4.018 336 I HA 0.448 4.618 4.170 -0.000 0.000 0.337 336 I C -0.533 175.489 176.117 -0.159 0.000 1.327 336 I CA -0.442 60.800 61.300 -0.097 0.000 1.100 336 I CB 0.473 38.416 38.000 -0.095 0.000 1.025 336 I HN -0.037 nan 8.210 nan 0.000 0.396 337 V N 3.833 123.648 119.914 -0.166 0.000 2.348 337 V HA 0.303 4.423 4.120 -0.000 0.000 0.270 337 V C -0.095 175.941 176.094 -0.097 0.000 1.037 337 V CA -0.275 61.902 62.300 -0.205 0.000 0.872 337 V CB 0.130 31.829 31.823 -0.207 0.000 1.002 337 V HN 0.593 nan 8.190 nan 0.000 0.464 338 N N 2.994 121.650 118.700 -0.074 0.000 2.756 338 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 338 N C 0.847 176.340 175.510 -0.028 0.000 1.062 338 N CA 0.830 53.867 53.050 -0.021 0.000 0.696 338 N CB -1.196 37.296 38.487 0.009 0.000 0.946 338 N HN 0.427 nan 8.380 nan 0.000 0.548 339 V N -0.529 119.365 119.914 -0.033 0.000 2.546 339 V HA -0.226 3.894 4.120 -0.000 0.000 0.254 339 V C 1.474 177.552 176.094 -0.027 0.000 1.076 339 V CA 1.925 64.202 62.300 -0.039 0.000 1.087 339 V CB -0.139 31.659 31.823 -0.041 0.000 0.674 339 V HN 0.492 nan 8.190 nan 0.000 0.470 340 N N -0.052 118.659 118.700 0.018 0.000 2.234 340 N HA 0.366 5.106 4.740 -0.000 0.000 0.227 340 N C 0.495 176.088 175.510 0.140 0.000 1.151 340 N CA 0.877 53.959 53.050 0.054 0.000 0.865 340 N CB 0.965 39.502 38.487 0.084 0.000 1.066 340 N HN 0.514 nan 8.380 nan 0.000 0.515 341 G N -0.834 108.004 108.800 0.064 0.000 2.721 341 G HA2 0.061 4.021 3.960 -0.000 0.000 0.686 341 G HA3 0.061 4.021 3.960 -0.000 0.000 0.686 341 G C 0.143 175.092 174.900 0.081 0.000 1.236 341 G CA -0.583 44.550 45.100 0.054 0.000 0.786 341 G HN 0.386 nan 8.290 nan 0.000 0.616 342 G N -0.358 108.486 108.800 0.074 0.000 2.695 342 G HA2 0.786 4.746 3.960 -0.000 0.000 0.213 342 G HA3 0.786 4.746 3.960 -0.000 0.000 0.213 342 G C 1.350 176.317 174.900 0.112 0.000 1.406 342 G CA 0.774 45.939 45.100 0.108 0.000 1.049 342 G HN 2.010 nan 8.290 nan 0.000 0.573 343 A N -1.067 121.829 122.820 0.127 0.000 2.169 343 A HA 0.227 4.547 4.320 -0.000 0.000 0.212 343 A C 2.179 179.853 177.584 0.150 0.000 1.153 343 A CA 0.315 52.436 52.037 0.139 0.000 0.756 343 A CB -0.420 18.693 19.000 0.188 0.000 0.813 343 A HN 0.468 nan 8.150 nan 0.000 0.471 344 I N -0.525 120.122 120.570 0.129 0.000 2.361 344 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 344 I C 2.689 178.899 176.117 0.155 0.000 1.133 344 I CA 1.255 62.636 61.300 0.136 0.000 1.413 344 I CB -0.220 37.857 38.000 0.129 0.000 1.073 344 I HN 0.363 nan 8.210 nan 0.000 0.424 345 A N 0.737 123.625 122.820 0.113 0.000 1.909 345 A HA 0.139 4.459 4.320 -0.000 0.000 0.209 345 A C 2.197 179.863 177.584 0.138 0.000 1.247 345 A CA 0.448 52.501 52.037 0.027 0.000 0.660 345 A CB -0.464 18.543 19.000 0.012 0.000 0.910 345 A HN 0.249 nan 8.150 nan 0.000 0.465 346 I N -0.595 120.076 120.570 0.169 0.000 2.439 346 I HA 0.185 4.355 4.170 -0.000 0.000 0.251 346 I C 1.250 177.522 176.117 0.258 0.000 1.139 346 I CA 1.108 62.490 61.300 0.138 0.000 1.438 346 I CB -0.260 37.728 38.000 -0.021 0.000 1.085 346 I HN 0.508 nan 8.210 nan 0.000 0.427 347 G N 0.097 109.054 108.800 0.263 0.000 2.576 347 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 347 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 347 G C -1.028 173.866 174.900 -0.009 0.000 1.242 347 G CA -0.822 44.248 45.100 -0.050 0.000 0.819 347 G HN 0.340 nan 8.290 nan 0.000 0.655 348 H N 1.782 120.741 119.070 -0.185 0.000 2.541 348 H HA 0.575 5.131 4.556 -0.000 0.000 0.246 348 H C -2.330 172.926 175.328 -0.119 0.000 1.341 348 H CA -1.704 54.269 56.048 -0.125 0.000 1.469 348 H CB 1.466 31.152 29.762 -0.127 0.000 1.472 348 H HN 0.330 nan 8.280 nan 0.000 0.503 349 P HA 0.063 nan 4.420 nan 0.000 0.260 349 P C 0.996 178.148 177.300 -0.247 0.000 1.651 349 P CA 0.076 63.061 63.100 -0.191 0.000 1.139 349 P CB -0.077 31.534 31.700 -0.148 0.000 1.756 350 I N 1.697 122.154 120.570 -0.189 0.000 3.187 350 I HA -0.398 3.772 4.170 -0.000 0.000 0.193 350 I C 2.376 178.400 176.117 -0.155 0.000 0.840 350 I CA 2.367 63.579 61.300 -0.146 0.000 1.121 350 I CB -1.399 36.580 38.000 -0.036 0.000 0.859 350 I HN 0.336 nan 8.210 nan 0.000 0.334 351 G N -0.834 107.902 108.800 -0.106 0.000 2.559 351 G HA2 0.055 4.015 3.960 -0.000 0.000 0.216 351 G HA3 0.055 4.015 3.960 -0.000 0.000 0.216 351 G C 1.440 176.271 174.900 -0.114 0.000 1.126 351 G CA 0.772 45.817 45.100 -0.091 0.000 0.778 351 G HN 0.628 nan 8.290 nan 0.000 0.543 352 A N -0.333 122.401 122.820 -0.145 0.000 2.288 352 A HA 0.428 4.748 4.320 -0.000 0.000 0.216 352 A C 2.264 179.755 177.584 -0.156 0.000 1.199 352 A CA 1.207 53.161 52.037 -0.138 0.000 0.891 352 A CB -0.196 18.723 19.000 -0.134 0.000 0.923 352 A HN 0.244 nan 8.150 nan 0.000 0.500 353 S N 0.214 115.771 115.700 -0.240 0.000 2.383 353 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 353 S C 2.005 176.529 174.600 -0.126 0.000 1.030 353 S CA 1.924 59.950 58.200 -0.291 0.000 1.002 353 S CB -0.432 62.323 63.200 -0.743 0.000 0.829 353 S HN 0.699 nan 8.310 nan 0.000 0.467 354 G N 0.241 108.990 108.800 -0.084 0.000 2.422 354 G HA2 0.008 3.968 3.960 -0.000 0.000 0.218 354 G HA3 0.008 3.968 3.960 -0.000 0.000 0.218 354 G C 1.514 176.402 174.900 -0.020 0.000 1.146 354 G CA 0.861 45.947 45.100 -0.022 0.000 0.769 354 G HN 0.644 nan 8.290 nan 0.000 0.547 355 A N -0.001 122.792 122.820 -0.044 0.000 2.021 355 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 355 A C 2.323 179.899 177.584 -0.014 0.000 1.163 355 A CA 1.150 53.169 52.037 -0.030 0.000 0.676 355 A CB -0.277 18.692 19.000 -0.051 0.000 0.818 355 A HN 0.207 nan 8.150 nan 0.000 0.453 356 R N 1.087 121.564 120.500 -0.037 0.000 2.082 356 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 356 R C 2.090 178.394 176.300 0.007 0.000 1.136 356 R CA 2.242 58.323 56.100 -0.032 0.000 0.935 356 R CB -0.897 29.362 30.300 -0.070 0.000 0.842 356 R HN 0.727 nan 8.270 nan 0.000 0.430 357 I N -1.326 119.252 120.570 0.014 0.000 2.454 357 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 357 I C 2.357 178.512 176.117 0.064 0.000 1.156 357 I CA 1.245 62.573 61.300 0.047 0.000 1.433 357 I CB -0.389 37.645 38.000 0.058 0.000 1.082 357 I HN 0.108 nan 8.210 nan 0.000 0.432 358 L N 1.445 122.701 121.223 0.054 0.000 2.042 358 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 358 L C 2.442 179.372 176.870 0.101 0.000 1.076 358 L CA 1.924 56.802 54.840 0.063 0.000 0.749 358 L CB -0.664 41.418 42.059 0.039 0.000 0.893 358 L HN 0.473 nan 8.230 nan 0.000 0.432 359 N N -1.030 117.749 118.700 0.132 0.000 2.058 359 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 359 N C 1.542 177.252 175.510 0.333 0.000 1.037 359 N CA 2.040 55.249 53.050 0.265 0.000 0.848 359 N CB -0.136 38.481 38.487 0.217 0.000 1.021 359 N HN 0.352 nan 8.380 nan 0.000 0.422 360 T N 2.849 117.526 114.554 0.206 0.000 2.759 360 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 360 T C 1.956 176.769 174.700 0.188 0.000 1.042 360 T CA 0.472 62.700 62.100 0.214 0.000 1.140 360 T CB -0.217 68.751 68.868 0.167 0.000 0.864 360 T HN 0.192 nan 8.240 nan 0.000 0.455 361 L N 0.515 121.819 121.223 0.135 0.000 1.970 361 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 361 L C 2.362 179.286 176.870 0.089 0.000 1.071 361 L CA 1.796 56.690 54.840 0.090 0.000 0.751 361 L CB -0.440 41.659 42.059 0.067 0.000 0.889 361 L HN 0.323 nan 8.230 nan 0.000 0.432 362 L N -1.453 119.823 121.223 0.090 0.000 2.056 362 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 362 L C 2.488 179.321 176.870 -0.063 0.000 1.078 362 L CA 1.227 56.058 54.840 -0.015 0.000 0.749 362 L CB -0.623 41.381 42.059 -0.092 0.000 0.901 362 L HN 0.125 nan 8.230 nan 0.000 0.433 363 F N 0.327 120.299 119.950 0.035 0.000 2.146 363 F HA -0.195 4.333 4.527 0.000 0.000 0.298 363 F C 2.659 178.470 175.800 0.018 0.000 1.096 363 F CA 1.449 59.468 58.000 0.032 0.000 1.275 363 F CB -0.224 38.807 39.000 0.052 0.000 1.008 363 F HN 0.064 nan 8.300 nan 0.000 0.480 364 E N 0.168 120.484 120.200 0.193 0.000 2.208 364 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 364 E C 2.090 178.714 176.600 0.041 0.000 0.988 364 E CA 1.084 57.540 56.400 0.094 0.000 0.828 364 E CB -0.260 29.484 29.700 0.074 0.000 0.763 364 E HN 0.346 nan 8.360 nan 0.000 0.478 365 M N 0.030 119.649 119.600 0.030 0.000 2.067 365 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 365 M C 2.340 178.634 176.300 -0.009 0.000 1.069 365 M CA 1.853 57.154 55.300 0.000 0.000 1.117 365 M CB -0.242 32.355 32.600 -0.004 0.000 1.334 365 M HN 0.005 nan 8.290 nan 0.000 0.407 366 K N 0.400 120.789 120.400 -0.018 0.000 2.001 366 K HA -0.259 4.061 4.320 -0.000 0.000 0.214 366 K C 2.038 178.638 176.600 0.000 0.000 1.050 366 K CA 1.967 58.239 56.287 -0.025 0.000 0.934 366 K CB -0.249 32.215 32.500 -0.060 0.000 0.718 366 K HN 0.106 nan 8.250 nan 0.000 0.443 367 R N 0.697 121.211 120.500 0.025 0.000 2.134 367 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 367 R C 1.917 178.217 176.300 -0.000 0.000 1.143 367 R CA 2.545 58.657 56.100 0.020 0.000 0.957 367 R CB -0.189 30.127 30.300 0.026 0.000 0.867 367 R HN 0.413 nan 8.270 nan 0.000 0.441 368 R N -1.376 119.120 120.500 -0.007 0.000 2.432 368 R HA 0.249 4.589 4.340 -0.000 0.000 0.260 368 R C 0.509 176.798 176.300 -0.019 0.000 0.935 368 R CA 0.447 56.537 56.100 -0.016 0.000 1.080 368 R CB 0.358 30.646 30.300 -0.021 0.000 1.155 368 R HN 0.243 nan 8.270 nan 0.000 0.531 369 G N 0.912 109.701 108.800 -0.018 0.000 2.366 369 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.299 369 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.299 369 G C 0.135 175.018 174.900 -0.029 0.000 1.020 369 G CA 0.265 45.353 45.100 -0.021 0.000 1.026 369 G HN 0.684 nan 8.290 nan 0.000 0.512 370 A N -0.757 122.044 122.820 -0.032 0.000 2.310 370 A HA 0.829 5.149 4.320 -0.000 0.000 0.299 370 A C 1.198 178.752 177.584 -0.050 0.000 1.147 370 A CA -0.030 51.980 52.037 -0.045 0.000 0.818 370 A CB 0.700 19.673 19.000 -0.045 0.000 1.096 370 A HN 0.407 nan 8.150 nan 0.000 0.495 371 R N 0.345 120.799 120.500 -0.077 0.000 2.112 371 R HA 0.109 4.449 4.340 -0.000 0.000 0.216 371 R C -0.216 176.014 176.300 -0.117 0.000 1.080 371 R CA 1.215 57.263 56.100 -0.086 0.000 0.996 371 R CB 0.084 30.320 30.300 -0.106 0.000 0.902 371 R HN 0.686 nan 8.270 nan 0.000 0.449 372 K N -0.015 120.263 120.400 -0.204 0.000 2.545 372 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 372 K C -0.731 175.789 176.600 -0.134 0.000 0.948 372 K CA -0.490 55.596 56.287 -0.336 0.000 0.827 372 K CB 2.342 34.230 32.500 -1.019 0.000 1.128 372 K HN 0.122 nan 8.250 nan 0.000 0.429 373 G N 2.122 110.975 108.800 0.089 0.000 2.537 373 G HA2 0.782 4.742 3.960 -0.000 0.000 0.308 373 G HA3 0.782 4.742 3.960 -0.000 0.000 0.308 373 G C -1.666 173.369 174.900 0.225 0.000 1.237 373 G CA -0.705 44.459 45.100 0.106 0.000 0.968 373 G HN 0.474 nan 8.290 nan 0.000 0.481 374 L N 0.051 121.349 121.223 0.125 0.000 2.409 374 L HA 0.877 5.217 4.340 -0.000 0.000 0.262 374 L C -0.521 176.388 176.870 0.065 0.000 0.992 374 L CA -0.842 54.086 54.840 0.146 0.000 0.817 374 L CB 2.163 44.343 42.059 0.202 0.000 1.350 374 L HN 0.846 nan 8.230 nan 0.000 0.411 375 A N 1.979 124.859 122.820 0.102 0.000 2.475 375 A HA 0.848 5.168 4.320 -0.000 0.000 0.301 375 A C -0.884 176.777 177.584 0.128 0.000 1.059 375 A CA -0.356 51.733 52.037 0.086 0.000 0.710 375 A CB 2.104 21.150 19.000 0.077 0.000 1.288 375 A HN 0.655 nan 8.150 nan 0.000 0.408 376 T N 0.756 115.390 114.554 0.133 0.000 3.047 376 T HA 0.574 4.924 4.350 -0.000 0.000 0.340 376 T C -1.987 172.801 174.700 0.147 0.000 1.421 376 T CA -0.324 61.873 62.100 0.162 0.000 1.090 376 T CB 0.441 69.443 68.868 0.223 0.000 1.292 376 T HN 0.789 nan 8.240 nan 0.000 0.480 377 L N 3.167 124.472 121.223 0.137 0.000 2.376 377 L HA 0.781 5.121 4.340 -0.000 0.000 0.258 377 L C 0.546 177.486 176.870 0.117 0.000 1.013 377 L CA -0.946 53.973 54.840 0.132 0.000 0.822 377 L CB 1.470 43.614 42.059 0.141 0.000 1.388 377 L HN 0.959 nan 8.230 nan 0.000 0.413 378 C N 0.150 119.512 119.300 0.104 0.000 2.443 378 C HA 0.858 5.318 4.460 -0.000 0.000 0.369 378 C C 0.031 175.083 174.990 0.103 0.000 1.241 378 C CA -0.855 58.217 59.018 0.090 0.000 2.413 378 C CB -0.028 27.754 27.740 0.070 0.000 2.451 378 C HN 0.652 nan 8.230 nan 0.000 0.595 379 I N 1.564 122.191 120.570 0.095 0.000 2.534 379 I HA 0.488 4.657 4.170 -0.000 0.000 0.288 379 I C 0.901 177.076 176.117 0.097 0.000 1.077 379 I CA -0.227 61.133 61.300 0.099 0.000 1.051 379 I CB 1.701 39.760 38.000 0.097 0.000 1.234 379 I HN 1.070 nan 8.210 nan 0.000 0.425 380 G N 2.723 111.582 108.800 0.098 0.000 2.559 380 G HA2 0.390 4.350 3.960 -0.000 0.000 0.235 380 G HA3 0.390 4.350 3.960 -0.000 0.000 0.235 380 G C 0.964 175.942 174.900 0.128 0.000 1.266 380 G CA 0.685 45.847 45.100 0.102 0.000 0.847 380 G HN 1.213 nan 8.290 nan 0.000 0.583 381 G N -0.397 108.509 108.800 0.178 0.000 2.241 381 G HA2 0.262 4.222 3.960 -0.000 0.000 0.244 381 G HA3 0.262 4.222 3.960 -0.000 0.000 0.244 381 G C 1.165 176.168 174.900 0.172 0.000 0.998 381 G CA 0.899 46.161 45.100 0.271 0.000 0.621 381 G HN 2.795 nan 8.290 nan 0.000 0.519 382 G N -0.649 108.221 108.800 0.118 0.000 2.953 382 G HA2 0.266 4.225 3.960 -0.000 0.000 0.203 382 G HA3 0.266 4.225 3.960 -0.000 0.000 0.203 382 G C -0.309 174.629 174.900 0.064 0.000 1.094 382 G CA 0.541 45.685 45.100 0.073 0.000 1.016 382 G HN 1.212 nan 8.290 nan 0.000 0.535 383 M N -0.616 119.028 119.600 0.074 0.000 2.622 383 M HA 0.691 5.171 4.480 -0.000 0.000 0.276 383 M C 0.273 176.620 176.300 0.079 0.000 1.265 383 M CA -0.414 54.930 55.300 0.074 0.000 0.850 383 M CB 2.449 35.101 32.600 0.087 0.000 1.720 383 M HN 0.660 nan 8.290 nan 0.000 0.465 384 G N 0.246 109.095 108.800 0.081 0.000 2.569 384 G HA2 0.770 4.730 3.960 -0.000 0.000 0.300 384 G HA3 0.770 4.730 3.960 -0.000 0.000 0.300 384 G C -2.119 172.852 174.900 0.119 0.000 1.269 384 G CA -0.710 44.446 45.100 0.093 0.000 0.959 384 G HN 0.563 nan 8.290 nan 0.000 0.478 385 V N -0.284 119.712 119.914 0.137 0.000 2.808 385 V HA 0.870 4.990 4.120 -0.000 0.000 0.308 385 V C -0.690 175.512 176.094 0.179 0.000 1.099 385 V CA -0.016 62.392 62.300 0.180 0.000 0.920 385 V CB 1.536 33.467 31.823 0.179 0.000 1.014 385 V HN 1.681 nan 8.190 nan 0.000 0.425 386 A N 6.917 129.865 122.820 0.212 0.000 2.539 386 A HA 0.985 5.305 4.320 -0.000 0.000 0.296 386 A C -1.104 176.616 177.584 0.227 0.000 1.073 386 A CA -0.643 51.512 52.037 0.196 0.000 0.700 386 A CB 2.215 21.320 19.000 0.176 0.000 1.296 386 A HN 1.270 nan 8.150 nan 0.000 0.405 387 M N 0.984 120.696 119.600 0.187 0.000 2.433 387 M HA 0.540 5.020 4.480 -0.000 0.000 0.290 387 M C -1.999 174.381 176.300 0.134 0.000 1.173 387 M CA -0.296 55.110 55.300 0.178 0.000 0.905 387 M CB 1.845 34.535 32.600 0.150 0.000 1.692 387 M HN 0.712 nan 8.290 nan 0.000 0.462 388 C N 4.947 124.290 119.300 0.072 0.000 2.303 388 C HA 0.724 5.184 4.460 -0.000 0.000 0.326 388 C C -0.386 174.650 174.990 0.076 0.000 1.285 388 C CA -0.790 58.255 59.018 0.044 0.000 1.675 388 C CB 0.452 27.995 27.740 -0.329 0.000 2.289 388 C HN 0.604 nan 8.230 nan 0.000 0.512 389 I N 2.787 123.506 120.570 0.248 0.000 2.569 389 I HA 0.538 4.708 4.170 -0.000 0.000 0.296 389 I C -0.185 176.164 176.117 0.386 0.000 1.028 389 I CA -0.256 61.181 61.300 0.228 0.000 1.082 389 I CB 1.792 39.874 38.000 0.135 0.000 1.264 389 I HN 0.739 nan 8.210 nan 0.000 0.429 390 E N 3.650 124.031 120.200 0.302 0.000 2.256 390 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 390 E C -0.723 175.953 176.600 0.127 0.000 0.877 390 E CA -0.471 56.093 56.400 0.274 0.000 0.757 390 E CB 1.825 31.766 29.700 0.401 0.000 1.183 390 E HN 0.687 nan 8.360 nan 0.000 0.418 391 S N 3.802 119.541 115.700 0.066 0.000 2.589 391 S HA 0.289 4.759 4.470 -0.000 0.000 0.265 391 S C 0.585 175.205 174.600 0.033 0.000 1.342 391 S CA -0.584 57.633 58.200 0.029 0.000 1.005 391 S CB 0.571 63.772 63.200 0.002 0.000 0.909 391 S HN 0.498 nan 8.310 nan 0.000 0.555 392 L N 0.000 121.233 121.223 0.017 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.851 54.840 0.019 0.000 0.813 392 L CB 0.000 42.067 42.059 0.013 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502