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 2vtz_1_C DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLAGSGL 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 EANEAFAAQA 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 0.021 0.000 1.055 4 S CA 0.000 58.213 58.200 0.022 0.000 1.107 4 S CB 0.000 63.215 63.200 0.024 0.000 0.593 5 I N 4.336 124.919 120.570 0.022 0.000 2.406 5 I HA 0.589 4.760 4.170 0.000 0.000 0.290 5 I C -0.185 175.940 176.117 0.014 0.000 0.999 5 I CA -0.769 60.541 61.300 0.017 0.000 1.124 5 I CB 1.222 39.233 38.000 0.018 0.000 1.289 5 I HN 0.404 nan 8.210 nan 0.000 0.441 6 V N 4.600 124.519 119.914 0.007 0.000 2.815 6 V HA 0.622 4.742 4.120 0.000 0.000 0.314 6 V C -0.088 176.001 176.094 -0.007 0.000 1.064 6 V CA -0.828 61.474 62.300 0.003 0.000 0.952 6 V CB 2.386 34.210 31.823 0.002 0.000 1.020 6 V HN 0.477 nan 8.190 nan 0.000 0.439 7 I N 3.884 124.444 120.570 -0.015 0.000 2.256 7 I HA 0.351 4.521 4.170 0.000 0.000 0.294 7 I C 1.644 177.740 176.117 -0.035 0.000 1.127 7 I CA 0.123 61.407 61.300 -0.027 0.000 1.247 7 I CB 0.963 38.940 38.000 -0.037 0.000 1.460 7 I HN 0.930 nan 8.210 nan 0.000 0.511 8 A N 4.719 127.526 122.820 -0.022 0.000 1.883 8 A HA -0.098 4.222 4.320 0.000 0.000 0.217 8 A C 1.217 178.786 177.584 -0.025 0.000 1.186 8 A CA 1.815 53.840 52.037 -0.018 0.000 0.624 8 A CB -0.155 18.841 19.000 -0.006 0.000 0.822 8 A HN 0.676 nan 8.150 nan 0.000 0.444 9 S N -3.636 112.054 115.700 -0.016 0.000 2.671 9 S HA 0.809 5.280 4.470 0.000 0.000 0.277 9 S C -0.674 173.937 174.600 0.018 0.000 1.165 9 S CA -0.082 58.119 58.200 0.001 0.000 0.822 9 S CB 1.371 64.595 63.200 0.041 0.000 1.150 9 S HN 1.784 nan 8.310 nan 0.000 0.479 10 A N -0.196 122.683 122.820 0.097 0.000 2.612 10 A HA 1.007 5.327 4.320 0.000 0.000 0.293 10 A C -0.801 176.958 177.584 0.291 0.000 1.075 10 A CA -0.420 51.715 52.037 0.162 0.000 0.680 10 A CB 0.826 19.908 19.000 0.136 0.000 1.279 10 A HN 2.361 nan 8.150 nan 0.000 0.411 11 A N 0.518 123.454 122.820 0.193 0.000 2.608 11 A HA 0.920 5.240 4.320 0.000 0.000 0.292 11 A C -0.727 176.903 177.584 0.077 0.000 1.066 11 A CA -0.105 52.011 52.037 0.132 0.000 0.676 11 A CB 1.260 20.311 19.000 0.084 0.000 1.277 11 A HN 2.032 nan 8.150 nan 0.000 0.413 12 R N -0.552 119.972 120.500 0.041 0.000 2.764 12 R HA 0.794 5.135 4.340 0.000 0.000 0.270 12 R C -0.302 176.009 176.300 0.018 0.000 1.014 12 R CA -0.053 56.061 56.100 0.023 0.000 0.904 12 R CB 1.113 31.427 30.300 0.024 0.000 1.236 12 R HN 0.974 nan 8.270 nan 0.000 0.466 13 T N -0.702 113.858 114.554 0.010 0.000 2.828 13 T HA 0.548 4.898 4.350 0.000 0.000 0.290 13 T C 0.861 175.605 174.700 0.075 0.000 1.019 13 T CA -0.296 61.830 62.100 0.043 0.000 1.031 13 T CB 1.009 69.842 68.868 -0.057 0.000 1.001 13 T HN 0.786 nan 8.240 nan 0.000 0.531 14 A N 1.221 124.125 122.820 0.139 0.000 2.475 14 A HA 0.466 4.786 4.320 0.000 0.000 0.239 14 A C 0.324 177.996 177.584 0.146 0.000 1.087 14 A CA -0.619 51.477 52.037 0.099 0.000 0.779 14 A CB -0.229 18.830 19.000 0.098 0.000 1.036 14 A HN 0.877 nan 8.150 nan 0.000 0.506 15 V N 1.405 121.345 119.914 0.042 0.000 2.383 15 V HA 0.502 4.622 4.120 0.000 0.000 0.275 15 V C 1.055 177.138 176.094 -0.019 0.000 1.036 15 V CA 0.120 62.450 62.300 0.050 0.000 0.889 15 V CB 0.810 32.633 31.823 0.001 0.000 0.985 15 V HN 1.103 nan 8.190 nan 0.000 0.459 16 G N 3.382 112.152 108.800 -0.050 0.000 2.420 16 G HA2 0.448 4.409 3.960 0.000 0.000 0.284 16 G HA3 0.448 4.409 3.960 0.000 0.000 0.284 16 G C 0.073 174.893 174.900 -0.132 0.000 1.177 16 G CA -0.276 44.636 45.100 -0.313 0.000 0.841 16 G HN 0.650 nan 8.290 nan 0.000 0.527 17 S N 0.051 115.686 115.700 -0.109 0.000 2.600 17 S HA 0.221 4.691 4.470 0.000 0.000 0.265 17 S C -0.058 174.552 174.600 0.017 0.000 1.325 17 S CA -0.346 57.837 58.200 -0.028 0.000 1.002 17 S CB 0.630 63.883 63.200 0.088 0.000 0.921 17 S HN 0.425 nan 8.310 nan 0.000 0.554 18 F N 3.003 122.881 119.950 -0.120 0.000 2.578 18 F HA 0.071 4.598 4.527 0.000 0.000 0.381 18 F C 0.981 176.762 175.800 -0.031 0.000 1.069 18 F CA -0.397 57.560 58.000 -0.071 0.000 1.231 18 F CB -0.695 38.269 39.000 -0.059 0.000 1.086 18 F HN 0.572 nan 8.300 nan 0.000 0.564 19 N N 2.728 121.134 118.700 -0.491 0.000 2.710 19 N HA -0.213 4.527 4.740 0.000 0.000 0.249 19 N C 0.440 175.851 175.510 -0.166 0.000 1.059 19 N CA 0.954 53.780 53.050 -0.373 0.000 0.720 19 N CB -1.323 36.887 38.487 -0.463 0.000 0.983 19 N HN 0.820 nan 8.380 nan 0.000 0.544 20 G N -0.295 108.432 108.800 -0.121 0.000 3.434 20 G HA2 0.530 4.491 3.960 0.000 0.000 0.192 20 G HA3 0.530 4.491 3.960 0.000 0.000 0.192 20 G C 1.136 175.956 174.900 -0.134 0.000 1.704 20 G CA 0.475 45.511 45.100 -0.107 0.000 0.936 20 G HN 0.321 nan 8.290 nan 0.000 0.623 21 A N -0.608 122.063 122.820 -0.249 0.000 1.933 21 A HA 0.178 4.498 4.320 0.000 0.000 0.218 21 A C 1.462 178.974 177.584 -0.120 0.000 1.175 21 A CA 1.224 53.090 52.037 -0.286 0.000 0.628 21 A CB -0.404 18.268 19.000 -0.545 0.000 0.814 21 A HN 0.324 nan 8.150 nan 0.000 0.444 22 F N -0.617 119.299 119.950 -0.057 0.000 2.750 22 F HA 0.505 5.033 4.527 0.000 0.000 0.297 22 F C 1.926 177.671 175.800 -0.093 0.000 1.138 22 F CA -0.902 57.039 58.000 -0.099 0.000 1.346 22 F CB -1.071 37.820 39.000 -0.183 0.000 0.965 22 F HN 0.218 nan 8.300 nan 0.000 0.514 23 A N 0.655 123.503 122.820 0.046 0.000 1.917 23 A HA -0.219 4.101 4.320 0.000 0.000 0.219 23 A C 1.940 179.514 177.584 -0.016 0.000 1.182 23 A CA 1.966 53.981 52.037 -0.037 0.000 0.633 23 A CB -0.377 18.579 19.000 -0.074 0.000 0.819 23 A HN 0.399 nan 8.150 nan 0.000 0.448 24 N N -0.795 117.918 118.700 0.023 0.000 2.204 24 N HA 0.054 4.794 4.740 0.000 0.000 0.219 24 N C -0.738 174.787 175.510 0.024 0.000 1.151 24 N CA 0.137 53.198 53.050 0.019 0.000 0.867 24 N CB 0.659 39.159 38.487 0.022 0.000 1.043 24 N HN 0.237 nan 8.380 nan 0.000 0.516 25 T N 3.234 117.800 114.554 0.020 0.000 2.727 25 T HA 0.269 4.620 4.350 0.000 0.000 0.298 25 T C -2.425 172.208 174.700 -0.112 0.000 0.942 25 T CA -1.183 60.891 62.100 -0.044 0.000 0.997 25 T CB 1.540 70.324 68.868 -0.141 0.000 0.917 25 T HN -0.013 nan 8.240 nan 0.000 0.487 26 P HA 0.085 nan 4.420 nan 0.000 0.266 26 P C 0.646 177.814 177.300 -0.220 0.000 1.193 26 P CA -0.092 62.936 63.100 -0.121 0.000 0.770 26 P CB 0.483 32.105 31.700 -0.130 0.000 0.836 27 A N 3.864 126.623 122.820 -0.102 0.000 1.883 27 A HA -0.254 4.066 4.320 0.000 0.000 0.217 27 A C 1.987 179.490 177.584 -0.135 0.000 1.186 27 A CA 1.932 53.897 52.037 -0.119 0.000 0.624 27 A CB -1.791 17.187 19.000 -0.035 0.000 0.822 27 A HN 0.807 nan 8.150 nan 0.000 0.444 28 H N -0.608 118.423 119.070 -0.065 0.000 2.457 28 H HA -0.087 4.469 4.556 0.000 0.000 0.297 28 H C 1.517 176.829 175.328 -0.028 0.000 1.092 28 H CA 1.502 57.523 56.048 -0.045 0.000 1.309 28 H CB -0.548 29.199 29.762 -0.025 0.000 1.382 28 H HN 0.655 nan 8.280 nan 0.000 0.535 29 E N 0.907 120.775 120.200 -0.554 0.000 2.077 29 E HA -0.071 4.279 4.350 0.000 0.000 0.193 29 E C 2.603 179.185 176.600 -0.029 0.000 0.989 29 E CA 1.059 57.316 56.400 -0.239 0.000 0.800 29 E CB 0.067 29.657 29.700 -0.184 0.000 0.746 29 E HN 0.453 nan 8.360 nan 0.000 0.452 30 L N 0.148 121.205 121.223 -0.276 0.000 2.093 30 L HA -0.052 4.289 4.340 0.000 0.000 0.208 30 L C 2.577 179.363 176.870 -0.140 0.000 1.085 30 L CA 1.052 55.668 54.840 -0.374 0.000 0.755 30 L CB -0.593 41.093 42.059 -0.622 0.000 0.904 30 L HN 0.199 nan 8.230 nan 0.000 0.435 31 G N -0.171 108.568 108.800 -0.102 0.000 2.402 31 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 31 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 31 G C 1.793 176.689 174.900 -0.007 0.000 1.162 31 G CA 0.765 45.837 45.100 -0.046 0.000 0.777 31 G HN 0.440 nan 8.290 nan 0.000 0.539 32 A N 0.265 123.095 122.820 0.017 0.000 1.933 32 A HA 0.011 4.332 4.320 0.000 0.000 0.218 32 A C 2.518 180.121 177.584 0.033 0.000 1.175 32 A CA 2.370 54.426 52.037 0.033 0.000 0.628 32 A CB -0.819 18.211 19.000 0.050 0.000 0.814 32 A HN 0.294 nan 8.150 nan 0.000 0.444 33 T N -0.424 114.165 114.554 0.058 0.000 2.708 33 T HA -0.110 4.240 4.350 0.000 0.000 0.266 33 T C 1.854 176.580 174.700 0.042 0.000 1.037 33 T CA 1.609 63.749 62.100 0.066 0.000 1.146 33 T CB -0.392 68.581 68.868 0.176 0.000 0.865 33 T HN 0.147 nan 8.240 nan 0.000 0.435 34 V N 1.164 121.094 119.914 0.028 0.000 2.515 34 V HA -0.091 4.029 4.120 0.000 0.000 0.250 34 V C 2.311 178.414 176.094 0.014 0.000 1.058 34 V CA 1.254 63.564 62.300 0.016 0.000 1.064 34 V CB -0.596 31.224 31.823 -0.005 0.000 0.675 34 V HN 0.469 nan 8.190 nan 0.000 0.461 35 I N -0.282 120.293 120.570 0.007 0.000 2.202 35 I HA -0.195 3.975 4.170 0.000 0.000 0.242 35 I C 2.562 178.686 176.117 0.011 0.000 1.091 35 I CA 1.511 62.814 61.300 0.004 0.000 1.368 35 I CB -0.421 37.579 38.000 -0.000 0.000 1.058 35 I HN 0.201 nan 8.210 nan 0.000 0.410 36 S N 0.669 116.378 115.700 0.014 0.000 2.383 36 S HA -0.184 4.286 4.470 0.000 0.000 0.229 36 S C 2.223 176.833 174.600 0.018 0.000 1.030 36 S CA 1.332 59.540 58.200 0.013 0.000 1.002 36 S CB -0.372 62.833 63.200 0.009 0.000 0.829 36 S HN 0.544 nan 8.310 nan 0.000 0.467 37 A N 1.464 124.298 122.820 0.024 0.000 1.855 37 A HA -0.069 4.251 4.320 0.000 0.000 0.215 37 A C 2.464 180.074 177.584 0.042 0.000 1.191 37 A CA 1.788 53.845 52.037 0.033 0.000 0.613 37 A CB -1.110 17.912 19.000 0.038 0.000 0.829 37 A HN 0.558 nan 8.150 nan 0.000 0.442 38 V N -2.463 117.476 119.914 0.042 0.000 2.515 38 V HA -0.153 3.968 4.120 0.000 0.000 0.250 38 V C 2.176 178.290 176.094 0.033 0.000 1.058 38 V CA 1.687 64.015 62.300 0.046 0.000 1.064 38 V CB -0.987 30.858 31.823 0.036 0.000 0.675 38 V HN 0.242 nan 8.190 nan 0.000 0.461 39 L N 0.857 122.094 121.223 0.024 0.000 1.989 39 L HA -0.130 4.211 4.340 0.000 0.000 0.211 39 L C 2.778 179.661 176.870 0.021 0.000 1.071 39 L CA 2.446 57.298 54.840 0.018 0.000 0.749 39 L CB -1.464 40.603 42.059 0.014 0.000 0.890 39 L HN 0.592 nan 8.230 nan 0.000 0.431 40 E N -0.401 119.813 120.200 0.023 0.000 2.038 40 E HA -0.257 4.093 4.350 0.000 0.000 0.195 40 E C 2.344 178.963 176.600 0.032 0.000 1.000 40 E CA 1.392 57.806 56.400 0.024 0.000 0.803 40 E CB 0.028 29.742 29.700 0.023 0.000 0.750 40 E HN 0.384 nan 8.360 nan 0.000 0.448 41 R N -0.238 120.288 120.500 0.044 0.000 2.096 41 R HA -0.085 4.255 4.340 0.000 0.000 0.235 41 R C 2.274 178.601 176.300 0.046 0.000 1.127 41 R CA 1.192 57.328 56.100 0.059 0.000 0.968 41 R CB -0.202 30.155 30.300 0.095 0.000 0.861 41 R HN 0.157 nan 8.270 nan 0.000 0.440 42 A N -0.028 122.814 122.820 0.035 0.000 2.123 42 A HA 0.174 4.494 4.320 0.000 0.000 0.214 42 A C 1.392 178.987 177.584 0.019 0.000 1.152 42 A CA 0.751 52.802 52.037 0.023 0.000 0.728 42 A CB -0.141 18.870 19.000 0.018 0.000 0.814 42 A HN 0.436 nan 8.150 nan 0.000 0.464 43 G N -1.009 107.803 108.800 0.020 0.000 2.225 43 G HA2 -0.145 3.816 3.960 0.000 0.000 0.264 43 G HA3 -0.145 3.816 3.960 0.000 0.000 0.264 43 G C -0.054 174.854 174.900 0.013 0.000 1.060 43 G CA 0.280 45.390 45.100 0.016 0.000 0.833 43 G HN 0.861 nan 8.290 nan 0.000 0.498 44 V N 0.088 120.010 119.914 0.013 0.000 2.513 44 V HA 0.828 4.948 4.120 0.000 0.000 0.299 44 V C 0.774 176.874 176.094 0.010 0.000 1.035 44 V CA -0.419 61.887 62.300 0.011 0.000 0.889 44 V CB 1.731 33.560 31.823 0.010 0.000 0.988 44 V HN 1.106 nan 8.190 nan 0.000 0.440 45 A N 3.204 126.030 122.820 0.009 0.000 2.340 45 A HA 0.702 5.023 4.320 0.000 0.000 0.268 45 A C 1.420 179.009 177.584 0.008 0.000 1.100 45 A CA 0.265 52.307 52.037 0.008 0.000 0.803 45 A CB 0.849 19.854 19.000 0.007 0.000 1.043 45 A HN 1.330 nan 8.150 nan 0.000 0.488 46 A N 2.144 124.969 122.820 0.008 0.000 1.940 46 A HA 0.020 4.340 4.320 0.000 0.000 0.219 46 A C 2.179 179.768 177.584 0.008 0.000 1.176 46 A CA 2.287 54.329 52.037 0.008 0.000 0.631 46 A CB -1.208 17.797 19.000 0.008 0.000 0.814 46 A HN 1.499 nan 8.150 nan 0.000 0.446 47 G N -0.440 108.365 108.800 0.008 0.000 2.462 47 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 47 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 47 G C 1.284 176.189 174.900 0.009 0.000 1.121 47 G CA 0.996 46.101 45.100 0.009 0.000 0.758 47 G HN 0.722 nan 8.290 nan 0.000 0.559 48 E N -0.378 119.827 120.200 0.009 0.000 2.478 48 E HA 0.126 4.477 4.350 0.000 0.000 0.194 48 E C 0.354 176.960 176.600 0.011 0.000 1.045 48 E CA -0.426 55.980 56.400 0.010 0.000 0.868 48 E CB 0.522 30.227 29.700 0.009 0.000 0.885 48 E HN 0.211 nan 8.360 nan 0.000 0.505 49 V N 2.221 122.141 119.914 0.010 0.000 2.715 49 V HA -0.046 4.074 4.120 0.000 0.000 0.299 49 V C 0.832 176.936 176.094 0.016 0.000 1.054 49 V CA 0.384 62.691 62.300 0.011 0.000 1.077 49 V CB 1.157 32.984 31.823 0.008 0.000 0.972 49 V HN 0.193 nan 8.190 nan 0.000 0.484 50 N N 2.333 121.045 118.700 0.021 0.000 2.368 50 N HA 0.114 4.854 4.740 0.000 0.000 0.178 50 N C 0.304 175.840 175.510 0.043 0.000 1.021 50 N CA 0.261 53.329 53.050 0.030 0.000 0.875 50 N CB 0.536 39.043 38.487 0.033 0.000 1.020 50 N HN 0.802 nan 8.380 nan 0.000 0.433 51 E N 0.064 120.289 120.200 0.042 0.000 2.363 51 E HA 0.316 4.666 4.350 0.000 0.000 0.281 51 E C -1.918 174.684 176.600 0.003 0.000 0.953 51 E CA -0.487 55.949 56.400 0.060 0.000 0.778 51 E CB 2.027 31.807 29.700 0.134 0.000 1.220 51 E HN -0.257 nan 8.360 nan 0.000 0.431 52 V N 4.815 124.710 119.914 -0.033 0.000 2.417 52 V HA 0.488 4.608 4.120 0.000 0.000 0.291 52 V C -0.184 175.731 176.094 -0.299 0.000 1.024 52 V CA -0.523 61.707 62.300 -0.117 0.000 0.861 52 V CB 1.309 33.084 31.823 -0.079 0.000 0.985 52 V HN 0.528 nan 8.190 nan 0.000 0.436 53 I N 6.195 126.532 120.570 -0.389 0.000 2.382 53 I HA 0.510 4.680 4.170 0.000 0.000 0.286 53 I C -0.858 174.986 176.117 -0.455 0.000 1.002 53 I CA -0.356 60.521 61.300 -0.704 0.000 1.135 53 I CB 1.551 39.080 38.000 -0.785 0.000 1.288 53 I HN 0.329 nan 8.210 nan 0.000 0.448 54 L N 5.544 126.516 121.223 -0.419 0.000 2.376 54 L HA 0.539 4.880 4.340 0.000 0.000 0.275 54 L C 0.517 177.265 176.870 -0.204 0.000 0.987 54 L CA -0.639 54.055 54.840 -0.242 0.000 0.828 54 L CB 2.033 43.998 42.059 -0.156 0.000 1.249 54 L HN 0.682 nan 8.230 nan 0.000 0.409 55 G N 2.177 110.881 108.800 -0.159 0.000 2.365 55 G HA2 0.345 4.305 3.960 0.000 0.000 0.249 55 G HA3 0.345 4.305 3.960 0.000 0.000 0.249 55 G C -0.696 174.162 174.900 -0.070 0.000 1.288 55 G CA 0.062 45.100 45.100 -0.104 0.000 0.887 55 G HN 0.626 nan 8.290 nan 0.000 0.524 56 Q N 1.928 121.699 119.800 -0.048 0.000 2.280 56 Q HA 0.306 4.646 4.340 0.000 0.000 0.259 56 Q C -0.184 175.802 176.000 -0.024 0.000 0.964 56 Q CA -0.742 55.040 55.803 -0.035 0.000 0.844 56 Q CB 2.043 30.764 28.738 -0.028 0.000 1.334 56 Q HN 0.304 nan 8.270 nan 0.000 0.423 57 V N 3.958 123.853 119.914 -0.031 0.000 2.825 57 V HA 0.072 4.192 4.120 0.000 0.000 0.246 57 V C 0.632 176.708 176.094 -0.029 0.000 1.068 57 V CA 0.761 63.042 62.300 -0.032 0.000 1.088 57 V CB 0.192 31.985 31.823 -0.049 0.000 0.733 57 V HN 0.663 nan 8.190 nan 0.000 0.468 58 L N 2.077 123.284 121.223 -0.026 0.000 2.637 58 L HA 0.341 4.681 4.340 0.000 0.000 0.241 58 L C -1.992 174.875 176.870 -0.005 0.000 1.398 58 L CA -0.684 54.144 54.840 -0.019 0.000 0.895 58 L CB 1.344 43.390 42.059 -0.022 0.000 1.183 58 L HN 0.146 nan 8.230 nan 0.000 0.497 59 P HA 0.108 nan 4.420 nan 0.000 0.262 59 P C 0.604 177.910 177.300 0.011 0.000 1.304 59 P CA 0.022 63.127 63.100 0.008 0.000 0.859 59 P CB 0.488 32.191 31.700 0.005 0.000 1.310 60 A N 0.660 123.484 122.820 0.008 0.000 2.548 60 A HA 0.427 4.747 4.320 0.000 0.000 0.247 60 A C 1.578 179.175 177.584 0.021 0.000 1.067 60 A CA 0.905 52.949 52.037 0.011 0.000 0.757 60 A CB -1.096 17.909 19.000 0.008 0.000 0.996 60 A HN 0.381 nan 8.150 nan 0.000 0.504 61 G N 1.551 110.364 108.800 0.021 0.000 2.234 61 G HA2 -0.271 3.689 3.960 0.000 0.000 0.235 61 G HA3 -0.271 3.689 3.960 0.000 0.000 0.235 61 G C 0.808 175.724 174.900 0.028 0.000 0.997 61 G CA 0.723 45.839 45.100 0.028 0.000 0.623 61 G HN 0.851 nan 8.290 nan 0.000 0.514 62 E N 0.696 120.912 120.200 0.027 0.000 2.481 62 E HA 0.414 4.764 4.350 0.000 0.000 0.195 62 E C 1.434 178.026 176.600 -0.012 0.000 1.047 62 E CA 1.209 57.629 56.400 0.034 0.000 0.867 62 E CB -0.112 29.623 29.700 0.059 0.000 0.858 62 E HN 1.720 nan 8.360 nan 0.000 0.513 63 G N 0.622 109.413 108.800 -0.014 0.000 2.549 63 G HA2 -0.256 3.704 3.960 0.000 0.000 0.404 63 G HA3 -0.256 3.704 3.960 0.000 0.000 0.404 63 G C -0.933 173.946 174.900 -0.036 0.000 1.292 63 G CA -0.553 44.529 45.100 -0.030 0.000 0.935 63 G HN 0.235 nan 8.290 nan 0.000 0.512 64 Q N 0.445 120.222 119.800 -0.038 0.000 2.247 64 Q HA 0.241 4.581 4.340 0.000 0.000 0.288 64 Q C 0.925 176.901 176.000 -0.039 0.000 1.079 64 Q CA 0.672 56.458 55.803 -0.029 0.000 0.932 64 Q CB 0.149 28.872 28.738 -0.024 0.000 1.133 64 Q HN 0.835 nan 8.270 nan 0.000 0.377 65 N N 3.876 122.567 118.700 -0.016 0.000 2.652 65 N HA -0.173 4.567 4.740 0.000 0.000 0.281 65 N C -2.302 173.187 175.510 -0.035 0.000 1.084 65 N CA -0.031 53.017 53.050 -0.004 0.000 0.775 65 N CB -0.083 38.417 38.487 0.022 0.000 0.923 65 N HN 0.422 nan 8.380 nan 0.000 0.558 66 P HA -0.162 nan 4.420 nan 0.000 0.218 66 P C 1.136 178.421 177.300 -0.024 0.000 1.146 66 P CA 1.963 65.021 63.100 -0.069 0.000 0.813 66 P CB -0.004 31.694 31.700 -0.004 0.000 0.778 67 A N -0.039 122.770 122.820 -0.018 0.000 1.883 67 A HA -0.248 4.073 4.320 0.000 0.000 0.217 67 A C 2.420 179.994 177.584 -0.017 0.000 1.186 67 A CA 2.152 54.171 52.037 -0.029 0.000 0.624 67 A CB -1.101 17.864 19.000 -0.058 0.000 0.822 67 A HN 0.042 nan 8.150 nan 0.000 0.444 68 R N 0.012 120.508 120.500 -0.007 0.000 2.092 68 R HA -0.101 4.239 4.340 0.000 0.000 0.231 68 R C 2.227 178.515 176.300 -0.020 0.000 1.119 68 R CA 2.023 58.121 56.100 -0.003 0.000 0.970 68 R CB -0.630 29.674 30.300 0.007 0.000 0.864 68 R HN 0.695 nan 8.270 nan 0.000 0.440 69 Q N -0.529 119.232 119.800 -0.065 0.000 2.135 69 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 69 Q C 2.076 178.100 176.000 0.039 0.000 0.981 69 Q CA 1.725 57.462 55.803 -0.111 0.000 0.856 69 Q CB -0.218 28.248 28.738 -0.454 0.000 0.902 69 Q HN 0.479 nan 8.270 nan 0.000 0.425 70 A N 1.216 124.085 122.820 0.082 0.000 1.873 70 A HA -0.073 4.247 4.320 0.000 0.000 0.215 70 A C 2.348 179.963 177.584 0.052 0.000 1.186 70 A CA 1.512 53.614 52.037 0.108 0.000 0.616 70 A CB -0.820 18.224 19.000 0.073 0.000 0.823 70 A HN 0.386 nan 8.150 nan 0.000 0.442 71 A N -0.758 122.075 122.820 0.023 0.000 1.908 71 A HA -0.154 4.166 4.320 0.000 0.000 0.218 71 A C 2.219 179.814 177.584 0.018 0.000 1.181 71 A CA 2.055 54.100 52.037 0.012 0.000 0.627 71 A CB -0.499 18.503 19.000 0.004 0.000 0.818 71 A HN 0.448 nan 8.150 nan 0.000 0.445 72 M N -0.886 118.726 119.600 0.020 0.000 2.200 72 M HA -0.075 4.405 4.480 0.000 0.000 0.265 72 M C 2.132 178.448 176.300 0.027 0.000 1.066 72 M CA 1.836 57.147 55.300 0.019 0.000 1.127 72 M CB -0.933 31.674 32.600 0.012 0.000 1.379 72 M HN 0.544 nan 8.290 nan 0.000 0.420 73 K N 0.701 121.128 120.400 0.046 0.000 2.148 73 K HA -0.021 4.299 4.320 0.000 0.000 0.204 73 K C 1.703 178.323 176.600 0.033 0.000 1.050 73 K CA 1.320 57.638 56.287 0.052 0.000 0.942 73 K CB -0.032 32.527 32.500 0.097 0.000 0.724 73 K HN 0.225 nan 8.250 nan 0.000 0.446 74 A N 0.035 122.873 122.820 0.030 0.000 2.239 74 A HA 0.169 4.490 4.320 0.000 0.000 0.209 74 A C 1.317 178.908 177.584 0.012 0.000 1.171 74 A CA 0.831 52.879 52.037 0.018 0.000 0.768 74 A CB -0.652 18.358 19.000 0.016 0.000 0.790 74 A HN 0.568 nan 8.150 nan 0.000 0.478 75 G N -1.526 107.282 108.800 0.014 0.000 2.136 75 G HA2 -0.194 3.766 3.960 0.000 0.000 0.242 75 G HA3 -0.194 3.766 3.960 0.000 0.000 0.242 75 G C 0.131 175.037 174.900 0.010 0.000 0.989 75 G CA 0.069 45.175 45.100 0.010 0.000 0.682 75 G HN 0.796 nan 8.290 nan 0.000 0.522 76 V N 2.807 122.728 119.914 0.011 0.000 2.572 76 V HA 0.341 4.461 4.120 0.000 0.000 0.291 76 V C -0.578 175.523 176.094 0.011 0.000 1.039 76 V CA -0.814 61.492 62.300 0.011 0.000 1.055 76 V CB 0.918 32.746 31.823 0.010 0.000 0.969 76 V HN 0.321 nan 8.190 nan 0.000 0.482 77 P HA 0.055 nan 4.420 nan 0.000 0.272 77 P C 0.399 177.706 177.300 0.012 0.000 1.240 77 P CA -0.352 62.754 63.100 0.011 0.000 0.791 77 P CB 0.519 32.225 31.700 0.010 0.000 0.978 78 Q N 0.084 119.890 119.800 0.011 0.000 2.500 78 Q HA -0.141 4.200 4.340 0.000 0.000 0.213 78 Q C 0.585 176.593 176.000 0.014 0.000 0.974 78 Q CA 1.359 57.169 55.803 0.012 0.000 0.918 78 Q CB -0.319 28.424 28.738 0.009 0.000 0.980 78 Q HN 0.348 nan 8.270 nan 0.000 0.505 79 E N 1.229 121.437 120.200 0.014 0.000 2.371 79 E HA 0.168 4.518 4.350 0.000 0.000 0.194 79 E C 0.354 176.966 176.600 0.020 0.000 1.012 79 E CA 0.663 57.071 56.400 0.015 0.000 0.860 79 E CB 0.210 29.918 29.700 0.012 0.000 0.811 79 E HN 0.511 nan 8.360 nan 0.000 0.502 80 A N 0.719 123.552 122.820 0.023 0.000 2.296 80 A HA 0.495 4.816 4.320 0.000 0.000 0.264 80 A C 0.546 178.156 177.584 0.043 0.000 1.097 80 A CA -0.127 51.929 52.037 0.031 0.000 0.811 80 A CB 0.246 19.263 19.000 0.027 0.000 1.072 80 A HN 0.173 nan 8.150 nan 0.000 0.495 81 T N -2.304 112.288 114.554 0.065 0.000 2.942 81 T HA 0.816 5.166 4.350 0.000 0.000 0.289 81 T C -0.478 174.301 174.700 0.131 0.000 1.044 81 T CA -0.123 62.035 62.100 0.096 0.000 1.023 81 T CB 1.774 70.708 68.868 0.111 0.000 1.123 81 T HN 2.035 nan 8.240 nan 0.000 0.512 82 A N 1.630 124.554 122.820 0.172 0.000 2.540 82 A HA 0.712 5.032 4.320 0.000 0.000 0.297 82 A C -1.515 176.219 177.584 0.250 0.000 1.056 82 A CA -1.084 51.038 52.037 0.142 0.000 0.700 82 A CB 1.242 20.267 19.000 0.041 0.000 1.280 82 A HN 1.076 nan 8.150 nan 0.000 0.398 83 W N 1.401 122.690 121.300 -0.018 0.000 3.118 83 W HA 0.757 5.418 4.660 0.000 0.000 0.328 83 W C -0.304 176.203 176.519 -0.020 0.000 1.239 83 W CA -0.958 56.376 57.345 -0.019 0.000 1.176 83 W CB 1.060 30.508 29.460 -0.020 0.000 1.433 83 W HN 1.189 nan 8.180 nan 0.000 0.562 84 G N 1.492 110.380 108.800 0.147 0.000 2.441 84 G HA2 0.766 4.726 3.960 0.000 0.000 0.334 84 G HA3 0.766 4.726 3.960 0.000 0.000 0.334 84 G C -1.103 173.882 174.900 0.142 0.000 1.161 84 G CA -0.977 44.128 45.100 0.008 0.000 0.935 84 G HN 0.569 nan 8.290 nan 0.000 0.488 85 M N -0.333 119.282 119.600 0.024 0.000 2.664 85 M HA 0.687 5.167 4.480 0.000 0.000 0.279 85 M C -1.252 175.070 176.300 0.037 0.000 1.275 85 M CA -1.286 54.077 55.300 0.106 0.000 0.829 85 M CB 2.257 34.962 32.600 0.174 0.000 1.727 85 M HN 0.342 nan 8.290 nan 0.000 0.459 86 N N 0.532 119.264 118.700 0.053 0.000 2.558 86 N HA 0.330 5.070 4.740 0.000 0.000 0.285 86 N C -1.870 173.662 175.510 0.036 0.000 1.112 86 N CA -0.094 52.973 53.050 0.028 0.000 0.857 86 N CB 1.642 40.142 38.487 0.021 0.000 1.376 86 N HN 0.917 nan 8.380 nan 0.000 0.526 87 Q N 5.166 124.984 119.800 0.031 0.000 2.217 87 Q HA 0.370 4.710 4.340 0.000 0.000 0.340 87 Q C 0.263 176.286 176.000 0.038 0.000 0.893 87 Q CA -0.333 55.497 55.803 0.045 0.000 1.142 87 Q CB -0.037 28.736 28.738 0.057 0.000 1.288 87 Q HN 0.788 nan 8.270 nan 0.000 0.426 88 L N -1.233 120.001 121.223 0.019 0.000 6.223 88 L HA -0.453 3.887 4.340 0.000 0.000 0.053 88 L C 1.406 178.282 176.870 0.009 0.000 2.244 88 L CA 1.437 56.280 54.840 0.004 0.000 1.647 88 L CB -1.520 40.548 42.059 0.015 0.000 2.769 88 L HN 0.432 nan 8.230 nan 0.000 1.016 89 A N 0.004 122.845 122.820 0.035 0.000 2.067 89 A HA 0.084 4.404 4.320 0.000 0.000 0.219 89 A C 1.886 179.523 177.584 0.089 0.000 1.158 89 A CA 1.917 54.007 52.037 0.087 0.000 0.661 89 A CB -0.929 18.184 19.000 0.188 0.000 0.801 89 A HN 0.882 nan 8.150 nan 0.000 0.452 90 G N -1.003 107.839 108.800 0.071 0.000 2.744 90 G HA2 0.066 4.027 3.960 0.000 0.000 0.211 90 G HA3 0.066 4.027 3.960 0.000 0.000 0.211 90 G C 1.502 176.421 174.900 0.032 0.000 1.143 90 G CA 0.913 46.052 45.100 0.064 0.000 0.788 90 G HN 0.463 nan 8.290 nan 0.000 0.534 91 S N 0.955 116.664 115.700 0.016 0.000 2.353 91 S HA -0.099 4.372 4.470 0.000 0.000 0.222 91 S C 2.574 177.148 174.600 -0.044 0.000 1.035 91 S CA 1.254 59.444 58.200 -0.016 0.000 1.025 91 S CB -0.683 62.504 63.200 -0.022 0.000 0.902 91 S HN 0.482 nan 8.310 nan 0.000 0.440 92 G N 1.418 110.200 108.800 -0.031 0.000 2.440 92 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 92 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 92 G C 1.400 176.270 174.900 -0.050 0.000 1.154 92 G CA 1.038 46.112 45.100 -0.043 0.000 0.767 92 G HN 0.403 nan 8.290 nan 0.000 0.552 93 L N 0.096 121.302 121.223 -0.028 0.000 2.162 93 L HA 0.308 4.649 4.340 0.000 0.000 0.205 93 L C 2.653 179.472 176.870 -0.085 0.000 1.086 93 L CA 1.448 56.270 54.840 -0.031 0.000 0.778 93 L CB -0.459 41.609 42.059 0.015 0.000 0.928 93 L HN 0.155 nan 8.230 nan 0.000 0.446 94 R N 0.377 120.824 120.500 -0.088 0.000 2.081 94 R HA -0.067 4.274 4.340 0.000 0.000 0.235 94 R C 2.175 178.339 176.300 -0.226 0.000 1.131 94 R CA 1.651 57.648 56.100 -0.173 0.000 0.960 94 R CB -0.937 29.307 30.300 -0.094 0.000 0.856 94 R HN 0.447 nan 8.270 nan 0.000 0.436 95 A N -0.197 122.516 122.820 -0.178 0.000 1.917 95 A HA -0.175 4.145 4.320 0.000 0.000 0.219 95 A C 2.332 179.789 177.584 -0.212 0.000 1.182 95 A CA 2.059 53.962 52.037 -0.223 0.000 0.633 95 A CB -0.901 17.960 19.000 -0.232 0.000 0.819 95 A HN 0.199 nan 8.150 nan 0.000 0.448 96 V N -0.278 119.530 119.914 -0.176 0.000 2.295 96 V HA -0.265 3.855 4.120 0.000 0.000 0.246 96 V C 3.069 179.040 176.094 -0.204 0.000 1.049 96 V CA 2.055 64.264 62.300 -0.151 0.000 1.024 96 V CB -1.379 30.383 31.823 -0.101 0.000 0.648 96 V HN 0.652 nan 8.190 nan 0.000 0.447 97 A N -0.160 122.464 122.820 -0.326 0.000 1.883 97 A HA -0.195 4.125 4.320 0.000 0.000 0.217 97 A C 2.229 179.526 177.584 -0.477 0.000 1.186 97 A CA 2.024 53.710 52.037 -0.584 0.000 0.624 97 A CB -0.634 17.639 19.000 -1.212 0.000 0.822 97 A HN 0.507 nan 8.150 nan 0.000 0.444 98 L N -0.733 120.273 121.223 -0.362 0.000 2.079 98 L HA -0.150 4.191 4.340 0.000 0.000 0.210 98 L C 2.817 179.662 176.870 -0.041 0.000 1.081 98 L CA 1.115 55.869 54.840 -0.143 0.000 0.752 98 L CB -0.785 41.271 42.059 -0.006 0.000 0.896 98 L HN 0.506 nan 8.230 nan 0.000 0.433 99 G N -0.547 108.204 108.800 -0.082 0.000 2.422 99 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 99 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 99 G C 1.611 176.493 174.900 -0.030 0.000 1.146 99 G CA 0.594 45.669 45.100 -0.041 0.000 0.769 99 G HN 0.188 nan 8.290 nan 0.000 0.547 100 M N 0.449 120.011 119.600 -0.064 0.000 2.159 100 M HA -0.056 4.424 4.480 0.000 0.000 0.263 100 M C 2.407 178.707 176.300 0.001 0.000 1.063 100 M CA 1.558 56.839 55.300 -0.033 0.000 1.110 100 M CB -0.664 31.907 32.600 -0.048 0.000 1.374 100 M HN 0.328 nan 8.290 nan 0.000 0.411 101 Q N -0.245 119.553 119.800 -0.003 0.000 2.119 101 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 101 Q C 2.029 178.055 176.000 0.043 0.000 0.972 101 Q CA 1.331 57.158 55.803 0.040 0.000 0.847 101 Q CB -0.133 28.635 28.738 0.050 0.000 0.903 101 Q HN 0.545 nan 8.270 nan 0.000 0.433 102 Q N 0.512 120.340 119.800 0.045 0.000 2.077 102 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 102 Q C 2.079 178.102 176.000 0.038 0.000 0.989 102 Q CA 1.478 57.312 55.803 0.053 0.000 0.853 102 Q CB -0.364 28.419 28.738 0.076 0.000 0.907 102 Q HN 0.485 nan 8.270 nan 0.000 0.418 103 I N 0.331 120.919 120.570 0.030 0.000 2.406 103 I HA -0.153 4.017 4.170 0.000 0.000 0.249 103 I C 2.321 178.454 176.117 0.026 0.000 1.122 103 I CA 0.853 62.167 61.300 0.025 0.000 1.431 103 I CB -0.410 37.601 38.000 0.018 0.000 1.087 103 I HN 0.046 nan 8.210 nan 0.000 0.424 104 A N 0.822 123.661 122.820 0.031 0.000 1.972 104 A HA -0.188 4.133 4.320 0.000 0.000 0.219 104 A C 2.338 179.942 177.584 0.033 0.000 1.169 104 A CA 2.205 54.264 52.037 0.035 0.000 0.635 104 A CB -1.096 17.933 19.000 0.049 0.000 0.810 104 A HN 0.511 nan 8.150 nan 0.000 0.446 105 T N -4.450 110.125 114.554 0.034 0.000 3.129 105 T HA 0.394 4.744 4.350 0.000 0.000 0.251 105 T C 1.352 176.065 174.700 0.022 0.000 1.117 105 T CA 1.056 63.173 62.100 0.029 0.000 1.034 105 T CB 0.058 68.944 68.868 0.030 0.000 0.968 105 T HN 1.672 nan 8.240 nan 0.000 0.526 106 G N 1.458 110.271 108.800 0.022 0.000 2.157 106 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 106 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 106 G C 0.494 175.405 174.900 0.018 0.000 0.979 106 G CA 0.265 45.376 45.100 0.018 0.000 0.650 106 G HN 0.538 nan 8.290 nan 0.000 0.529 107 D N 0.192 120.605 120.400 0.021 0.000 2.271 107 D HA 0.402 5.042 4.640 0.000 0.000 0.206 107 D C 1.463 177.778 176.300 0.025 0.000 0.967 107 D CA 1.383 55.395 54.000 0.020 0.000 0.867 107 D CB 0.371 41.182 40.800 0.019 0.000 0.960 107 D HN 0.896 nan 8.370 nan 0.000 0.509 108 A N -0.555 122.282 122.820 0.030 0.000 2.479 108 A HA 0.582 4.902 4.320 0.000 0.000 0.296 108 A C 0.574 178.172 177.584 0.023 0.000 1.121 108 A CA -0.435 51.620 52.037 0.030 0.000 0.743 108 A CB 1.928 20.953 19.000 0.042 0.000 1.323 108 A HN -0.101 nan 8.150 nan 0.000 0.415 109 S N -0.498 115.214 115.700 0.020 0.000 2.591 109 S HA 0.363 4.833 4.470 0.000 0.000 0.235 109 S C 0.260 174.868 174.600 0.014 0.000 1.074 109 S CA 0.574 58.784 58.200 0.016 0.000 0.925 109 S CB 0.006 63.214 63.200 0.014 0.000 0.818 109 S HN 0.546 nan 8.310 nan 0.000 0.535 110 I N 2.604 123.182 120.570 0.014 0.000 2.439 110 I HA 0.402 4.572 4.170 0.000 0.000 0.285 110 I C -1.459 174.663 176.117 0.008 0.000 1.021 110 I CA -0.414 60.892 61.300 0.009 0.000 1.091 110 I CB 1.845 39.850 38.000 0.009 0.000 1.242 110 I HN 0.078 nan 8.210 nan 0.000 0.439 111 I N 6.799 127.369 120.570 -0.000 0.000 2.509 111 I HA 0.399 4.569 4.170 0.000 0.000 0.293 111 I C -0.218 175.884 176.117 -0.026 0.000 1.020 111 I CA -0.866 60.428 61.300 -0.010 0.000 1.088 111 I CB 2.201 40.194 38.000 -0.012 0.000 1.267 111 I HN 0.104 nan 8.210 nan 0.000 0.430 112 V N 5.168 125.060 119.914 -0.038 0.000 2.350 112 V HA 0.755 4.875 4.120 0.000 0.000 0.276 112 V C 0.318 176.358 176.094 -0.090 0.000 1.028 112 V CA -0.436 61.835 62.300 -0.049 0.000 0.860 112 V CB 1.235 33.036 31.823 -0.037 0.000 0.990 112 V HN 0.889 nan 8.190 nan 0.000 0.453 113 A N 3.683 126.447 122.820 -0.093 0.000 2.435 113 A HA 1.055 5.375 4.320 0.000 0.000 0.304 113 A C 0.188 177.705 177.584 -0.111 0.000 1.064 113 A CA 0.127 52.082 52.037 -0.137 0.000 0.727 113 A CB 2.128 21.041 19.000 -0.144 0.000 1.284 113 A HN 1.351 nan 8.150 nan 0.000 0.415 114 G N -0.462 108.258 108.800 -0.133 0.000 2.512 114 G HA2 0.638 4.598 3.960 0.000 0.000 0.181 114 G HA3 0.638 4.598 3.960 0.000 0.000 0.181 114 G C -0.254 174.583 174.900 -0.106 0.000 1.173 114 G CA 0.473 45.515 45.100 -0.096 0.000 0.988 114 G HN 1.954 nan 8.290 nan 0.000 0.485 115 G N -0.644 108.110 108.800 -0.076 0.000 2.704 115 G HA2 0.785 4.745 3.960 0.000 0.000 0.293 115 G HA3 0.785 4.745 3.960 0.000 0.000 0.293 115 G C -0.738 174.125 174.900 -0.063 0.000 1.421 115 G CA 0.009 45.066 45.100 -0.072 0.000 0.870 115 G HN 1.530 nan 8.290 nan 0.000 0.492 116 M N -0.332 119.230 119.600 -0.063 0.000 2.413 116 M HA 0.884 5.364 4.480 0.000 0.000 0.287 116 M C -1.741 174.525 176.300 -0.057 0.000 1.186 116 M CA -0.933 54.327 55.300 -0.067 0.000 0.927 116 M CB 2.842 35.398 32.600 -0.074 0.000 1.715 116 M HN 0.415 nan 8.290 nan 0.000 0.478 117 E N 0.829 120.993 120.200 -0.060 0.000 2.304 117 E HA 0.510 4.861 4.350 0.000 0.000 0.277 117 E C -1.789 174.788 176.600 -0.038 0.000 0.898 117 E CA -0.238 56.135 56.400 -0.045 0.000 0.764 117 E CB 2.538 32.210 29.700 -0.047 0.000 1.216 117 E HN 0.693 nan 8.360 nan 0.000 0.419 118 S N 5.152 120.839 115.700 -0.021 0.000 2.150 118 S HA 0.243 4.713 4.470 0.000 0.000 0.171 118 S C 0.816 175.443 174.600 0.045 0.000 1.620 118 S CA -0.344 57.858 58.200 0.004 0.000 1.190 118 S CB -0.073 63.116 63.200 -0.019 0.000 1.102 118 S HN 0.714 nan 8.310 nan 0.000 0.464 119 M N 1.338 120.985 119.600 0.078 0.000 2.202 119 M HA -0.091 4.390 4.480 0.000 0.000 0.262 119 M C 2.255 178.733 176.300 0.297 0.000 1.063 119 M CA 1.326 56.714 55.300 0.146 0.000 1.097 119 M CB -0.470 32.198 32.600 0.113 0.000 1.382 119 M HN 0.528 nan 8.290 nan 0.000 0.413 120 S N 0.196 116.024 115.700 0.214 0.000 2.370 120 S HA -0.057 4.413 4.470 0.000 0.000 0.226 120 S C 1.665 176.264 174.600 -0.001 0.000 1.033 120 S CA 1.124 59.312 58.200 -0.020 0.000 1.011 120 S CB -0.100 63.029 63.200 -0.119 0.000 0.852 120 S HN 0.430 nan 8.310 nan 0.000 0.457 121 M N 0.822 120.440 119.600 0.030 0.000 2.494 121 M HA 0.318 4.798 4.480 0.000 0.000 0.232 121 M C 0.552 176.878 176.300 0.043 0.000 1.137 121 M CA -0.244 55.072 55.300 0.027 0.000 1.012 121 M CB -1.231 31.381 32.600 0.018 0.000 1.567 121 M HN 0.129 nan 8.290 nan 0.000 0.486 122 A N 3.519 126.373 122.820 0.056 0.000 2.451 122 A HA 0.432 4.752 4.320 0.000 0.000 0.266 122 A C -1.974 175.632 177.584 0.037 0.000 1.119 122 A CA -0.804 51.255 52.037 0.038 0.000 0.786 122 A CB -0.580 18.436 19.000 0.028 0.000 1.061 122 A HN 0.155 nan 8.150 nan 0.000 0.503 123 P HA 0.353 nan 4.420 nan 0.000 0.278 123 P C -0.796 176.523 177.300 0.031 0.000 1.266 123 P CA -0.329 62.819 63.100 0.081 0.000 0.807 123 P CB 0.622 32.369 31.700 0.079 0.000 1.094 124 H N -1.176 117.928 119.070 0.056 0.000 2.481 124 H HA 0.445 5.001 4.556 0.001 0.000 0.339 124 H C 0.259 175.627 175.328 0.067 0.000 1.131 124 H CA 0.073 56.159 56.048 0.063 0.000 1.301 124 H CB 0.412 30.213 29.762 0.065 0.000 1.476 124 H HN 0.609 nan 8.280 nan 0.000 0.529 125 C N 1.152 120.553 119.300 0.169 0.000 2.994 125 C HA 0.985 5.446 4.460 0.000 0.000 0.304 125 C C -0.781 174.296 174.990 0.145 0.000 1.273 125 C CA -0.667 58.428 59.018 0.128 0.000 1.537 125 C CB 0.696 28.480 27.740 0.074 0.000 2.001 125 C HN 1.001 nan 8.230 nan 0.000 0.471 126 A N 0.964 123.857 122.820 0.122 0.000 2.488 126 A HA 0.613 4.933 4.320 0.000 0.000 0.295 126 A C -1.087 176.514 177.584 0.028 0.000 1.045 126 A CA -0.237 51.854 52.037 0.090 0.000 0.703 126 A CB 0.623 19.713 19.000 0.151 0.000 1.271 126 A HN 1.238 nan 8.150 nan 0.000 0.400 127 H N 3.216 122.228 119.070 -0.097 0.000 2.944 127 H HA 0.425 4.981 4.556 0.001 0.000 0.278 127 H C -0.532 174.679 175.328 -0.195 0.000 1.083 127 H CA 0.255 56.237 56.048 -0.111 0.000 1.479 127 H CB 0.491 30.203 29.762 -0.082 0.000 1.486 127 H HN 0.559 nan 8.280 nan 0.000 0.493 128 L N 5.057 126.026 121.223 -0.424 0.000 3.184 128 L HA 0.204 4.545 4.340 0.000 0.000 0.283 128 L C 2.144 178.789 176.870 -0.375 0.000 1.218 128 L CA -0.205 54.382 54.840 -0.422 0.000 1.028 128 L CB 0.315 42.202 42.059 -0.287 0.000 1.400 128 L HN 0.531 nan 8.230 nan 0.000 0.591 129 R N 0.841 121.043 120.500 -0.498 0.000 2.075 129 R HA -0.068 4.272 4.340 0.000 0.000 0.230 129 R C 2.330 178.479 176.300 -0.251 0.000 1.140 129 R CA 1.651 57.576 56.100 -0.292 0.000 0.928 129 R CB -0.759 29.427 30.300 -0.189 0.000 0.834 129 R HN 0.382 nan 8.270 nan 0.000 0.429 130 G N 0.417 109.024 108.800 -0.322 0.000 2.547 130 G HA2 -0.106 3.855 3.960 0.000 0.000 0.221 130 G HA3 -0.106 3.855 3.960 0.000 0.000 0.221 130 G C 0.610 175.420 174.900 -0.150 0.000 1.140 130 G CA 1.047 46.041 45.100 -0.176 0.000 0.760 130 G HN 0.715 nan 8.290 nan 0.000 0.583 131 G N -2.174 106.504 108.800 -0.204 0.000 2.785 131 G HA2 0.110 4.071 3.960 0.000 0.000 0.686 131 G HA3 0.110 4.071 3.960 0.000 0.000 0.686 131 G C -0.636 174.195 174.900 -0.116 0.000 1.155 131 G CA -0.439 44.572 45.100 -0.148 0.000 0.760 131 G HN 0.930 nan 8.290 nan 0.000 0.624 132 V N 4.699 124.557 119.914 -0.093 0.000 2.320 132 V HA 0.222 4.342 4.120 0.000 0.000 0.265 132 V C 1.626 177.732 176.094 0.020 0.000 1.048 132 V CA -0.381 61.903 62.300 -0.027 0.000 0.865 132 V CB 1.182 33.033 31.823 0.047 0.000 1.043 132 V HN 0.789 nan 8.190 nan 0.000 0.474 133 K N 3.280 123.686 120.400 0.010 0.000 2.074 133 K HA -0.020 4.300 4.320 0.000 0.000 0.209 133 K C 0.489 177.107 176.600 0.031 0.000 1.048 133 K CA 1.584 57.880 56.287 0.015 0.000 0.926 133 K CB 0.075 32.581 32.500 0.010 0.000 0.713 133 K HN 0.652 nan 8.250 nan 0.000 0.444 134 M N -2.062 117.565 119.600 0.045 0.000 2.449 134 M HA 0.356 4.836 4.480 0.000 0.000 0.291 134 M C -1.383 174.954 176.300 0.061 0.000 1.148 134 M CA 0.314 55.642 55.300 0.047 0.000 0.925 134 M CB 2.169 34.787 32.600 0.031 0.000 1.767 134 M HN 0.375 nan 8.290 nan 0.000 0.503 135 G N 2.413 111.248 108.800 0.057 0.000 2.661 135 G HA2 -0.058 3.903 3.960 0.000 0.000 0.685 135 G HA3 -0.058 3.903 3.960 0.000 0.000 0.685 135 G C -1.706 173.236 174.900 0.070 0.000 1.298 135 G CA -0.548 44.585 45.100 0.055 0.000 0.855 135 G HN 0.788 nan 8.290 nan 0.000 0.560 136 D N -0.271 120.150 120.400 0.036 0.000 2.357 136 D HA 0.613 5.254 4.640 0.000 0.000 0.242 136 D C 0.482 176.834 176.300 0.086 0.000 1.153 136 D CA 1.009 55.001 54.000 -0.014 0.000 0.918 136 D CB 0.804 41.581 40.800 -0.039 0.000 1.181 136 D HN 0.758 nan 8.370 nan 0.000 0.435 137 F N -2.291 117.669 119.950 0.016 0.000 2.601 137 F HA 0.493 5.020 4.527 -0.000 0.000 0.309 137 F C -0.425 175.392 175.800 0.029 0.000 1.089 137 F CA -1.310 56.703 58.000 0.022 0.000 0.940 137 F CB 1.371 40.383 39.000 0.020 0.000 1.273 137 F HN -0.140 nan 8.300 nan 0.000 0.450 138 K N 3.338 123.921 120.400 0.306 0.000 2.298 138 K HA 0.321 4.641 4.320 0.000 0.000 0.280 138 K C -0.538 176.254 176.600 0.321 0.000 1.032 138 K CA -0.563 55.847 56.287 0.205 0.000 0.958 138 K CB 0.850 33.443 32.500 0.155 0.000 0.978 138 K HN 0.584 nan 8.250 nan 0.000 0.472 139 M N 4.396 124.121 119.600 0.208 0.000 2.084 139 M HA 0.259 4.739 4.480 0.000 0.000 0.351 139 M C -0.402 176.050 176.300 0.254 0.000 1.240 139 M CA -0.638 54.808 55.300 0.245 0.000 1.083 139 M CB 0.721 33.420 32.600 0.166 0.000 1.593 139 M HN 0.336 nan 8.290 nan 0.000 0.463 140 I N 3.153 123.849 120.570 0.210 0.000 2.304 140 I HA 0.113 4.284 4.170 0.000 0.000 0.291 140 I C 0.386 176.521 176.117 0.030 0.000 1.018 140 I CA -0.627 60.752 61.300 0.132 0.000 1.260 140 I CB 0.647 38.695 38.000 0.079 0.000 1.390 140 I HN 0.501 nan 8.210 nan 0.000 0.475 141 D N 5.225 125.574 120.400 -0.085 0.000 2.363 141 D HA -0.025 4.615 4.640 0.000 0.000 0.263 141 D C 1.441 177.613 176.300 -0.214 0.000 1.258 141 D CA 0.109 53.813 54.000 -0.494 0.000 0.907 141 D CB 1.061 41.623 40.800 -0.398 0.000 1.107 141 D HN 0.697 nan 8.370 nan 0.000 0.495 142 T N 1.309 115.750 114.554 -0.189 0.000 2.995 142 T HA -0.173 4.177 4.350 0.000 0.000 0.269 142 T C 1.969 176.621 174.700 -0.080 0.000 1.091 142 T CA 0.603 62.648 62.100 -0.092 0.000 1.128 142 T CB -0.156 68.677 68.868 -0.057 0.000 0.891 142 T HN 0.483 nan 8.240 nan 0.000 0.492 143 M N 0.494 120.041 119.600 -0.088 0.000 2.067 143 M HA -0.018 4.462 4.480 0.000 0.000 0.260 143 M C 1.838 178.098 176.300 -0.067 0.000 1.069 143 M CA 1.727 56.990 55.300 -0.062 0.000 1.117 143 M CB -0.178 32.405 32.600 -0.028 0.000 1.334 143 M HN 0.157 nan 8.290 nan 0.000 0.407 144 I N 0.434 120.973 120.570 -0.052 0.000 2.163 144 I HA -0.239 3.931 4.170 0.000 0.000 0.240 144 I C 2.376 178.464 176.117 -0.047 0.000 1.081 144 I CA 1.420 62.707 61.300 -0.022 0.000 1.353 144 I CB -1.592 36.431 38.000 0.039 0.000 1.054 144 I HN 0.301 nan 8.210 nan 0.000 0.407 145 K N 1.613 121.986 120.400 -0.045 0.000 1.985 145 K HA -0.172 4.148 4.320 0.000 0.000 0.210 145 K C 1.546 178.104 176.600 -0.071 0.000 1.047 145 K CA 1.868 58.126 56.287 -0.049 0.000 0.932 145 K CB -0.263 32.214 32.500 -0.038 0.000 0.716 145 K HN 0.244 nan 8.250 nan 0.000 0.439 146 D N -1.622 118.736 120.400 -0.069 0.000 2.348 146 D HA 0.062 4.703 4.640 0.000 0.000 0.211 146 D C 1.438 177.691 176.300 -0.078 0.000 0.998 146 D CA 1.018 54.975 54.000 -0.072 0.000 0.873 146 D CB 0.597 41.363 40.800 -0.057 0.000 0.925 146 D HN 0.468 nan 8.370 nan 0.000 0.524 147 G N 0.043 108.790 108.800 -0.088 0.000 2.727 147 G HA2 0.116 4.076 3.960 0.000 0.000 0.203 147 G HA3 0.116 4.076 3.960 0.000 0.000 0.203 147 G C 1.310 176.130 174.900 -0.133 0.000 1.117 147 G CA -0.094 44.944 45.100 -0.103 0.000 0.817 147 G HN 0.172 nan 8.290 nan 0.000 0.553 148 L N 1.035 122.156 121.223 -0.171 0.000 2.966 148 L HA 0.319 4.659 4.340 0.000 0.000 0.262 148 L C -0.076 176.567 176.870 -0.377 0.000 1.165 148 L CA 0.062 54.704 54.840 -0.329 0.000 0.978 148 L CB 1.159 42.965 42.059 -0.423 0.000 1.337 148 L HN -0.068 nan 8.230 nan 0.000 0.563 149 T N -0.418 114.028 114.554 -0.180 0.000 2.797 149 T HA 0.213 4.563 4.350 0.000 0.000 0.279 149 T C -0.665 173.979 174.700 -0.094 0.000 0.991 149 T CA -0.392 61.648 62.100 -0.100 0.000 0.979 149 T CB 2.279 71.114 68.868 -0.055 0.000 0.943 149 T HN -0.056 nan 8.240 nan 0.000 0.444 150 D N 1.725 122.088 120.400 -0.061 0.000 2.348 150 D HA 0.394 5.034 4.640 0.000 0.000 0.253 150 D C 0.928 177.090 176.300 -0.230 0.000 1.161 150 D CA -0.351 53.593 54.000 -0.093 0.000 0.876 150 D CB 0.794 41.581 40.800 -0.022 0.000 1.160 150 D HN 0.551 nan 8.370 nan 0.000 0.459 151 A N 3.269 125.832 122.820 -0.428 0.000 2.235 151 A HA 0.039 4.359 4.320 0.000 0.000 0.208 151 A C 0.968 178.076 177.584 -0.794 0.000 1.172 151 A CA 0.509 52.167 52.037 -0.631 0.000 0.786 151 A CB -0.407 18.128 19.000 -0.774 0.000 0.804 151 A HN 0.612 nan 8.150 nan 0.000 0.479 152 F N -3.423 116.401 119.950 -0.210 0.000 2.553 152 F HA 0.232 4.759 4.527 0.001 0.000 0.282 152 F C 1.528 176.972 175.800 -0.594 0.000 1.089 152 F CA 0.406 58.170 58.000 -0.393 0.000 1.411 152 F CB -0.127 38.608 39.000 -0.442 0.000 1.125 152 F HN 0.199 nan 8.300 nan 0.000 0.610 153 Y N -0.369 119.823 120.300 -0.180 0.000 2.442 153 Y HA 0.425 4.975 4.550 0.000 0.000 0.250 153 Y C 1.892 177.497 175.900 -0.492 0.000 1.113 153 Y CA 0.003 57.849 58.100 -0.424 0.000 1.273 153 Y CB 0.244 38.209 38.460 -0.825 0.000 1.138 153 Y HN 0.111 nan 8.280 nan 0.000 0.522 154 G N 0.316 108.955 108.800 -0.268 0.000 2.143 154 G HA2 -0.323 3.638 3.960 0.000 0.000 0.248 154 G HA3 -0.323 3.638 3.960 0.000 0.000 0.248 154 G C -0.307 174.589 174.900 -0.008 0.000 0.991 154 G CA 0.535 45.561 45.100 -0.123 0.000 0.689 154 G HN 0.415 nan 8.290 nan 0.000 0.522 155 Y N -1.397 118.972 120.300 0.114 0.000 2.587 155 Y HA 0.814 5.365 4.550 0.000 0.000 0.337 155 Y C 0.442 176.404 175.900 0.104 0.000 1.065 155 Y CA -3.043 55.126 58.100 0.115 0.000 1.126 155 Y CB 0.496 39.019 38.460 0.104 0.000 1.279 155 Y HN 0.263 nan 8.280 nan 0.000 0.489 156 H N 2.575 121.824 119.070 0.299 0.000 2.836 156 H HA 0.062 4.618 4.556 0.000 0.000 0.368 156 H C 1.054 176.411 175.328 0.048 0.000 1.164 156 H CA 0.433 56.577 56.048 0.161 0.000 1.425 156 H CB 1.053 30.943 29.762 0.213 0.000 1.414 156 H HN 0.840 nan 8.280 nan 0.000 0.614 157 M N 2.740 122.341 119.600 0.001 0.000 2.279 157 M HA -0.098 4.382 4.480 0.000 0.000 0.264 157 M C 2.292 178.411 176.300 -0.301 0.000 1.062 157 M CA 1.273 56.612 55.300 0.064 0.000 1.099 157 M CB -1.369 31.369 32.600 0.231 0.000 1.394 157 M HN 0.762 nan 8.290 nan 0.000 0.426 158 G N -0.268 108.160 108.800 -0.620 0.000 2.448 158 G HA2 -0.173 3.788 3.960 0.000 0.000 0.219 158 G HA3 -0.173 3.788 3.960 0.000 0.000 0.219 158 G C 1.530 175.779 174.900 -1.084 0.000 1.127 158 G CA 1.327 45.353 45.100 -1.790 0.000 0.766 158 G HN 0.413 nan 8.290 nan 0.000 0.552 159 T N 0.841 115.011 114.554 -0.639 0.000 2.904 159 T HA -0.114 4.236 4.350 0.000 0.000 0.267 159 T C 2.816 177.213 174.700 -0.505 0.000 1.059 159 T CA 1.886 63.675 62.100 -0.518 0.000 1.137 159 T CB -0.423 68.038 68.868 -0.678 0.000 0.879 159 T HN 0.574 nan 8.240 nan 0.000 0.467 160 T N 0.867 115.210 114.554 -0.351 0.000 2.867 160 T HA 0.072 4.422 4.350 0.000 0.000 0.268 160 T C 2.241 176.793 174.700 -0.246 0.000 1.057 160 T CA 1.044 63.033 62.100 -0.185 0.000 1.136 160 T CB -0.466 68.406 68.868 0.008 0.000 0.874 160 T HN 0.297 nan 8.240 nan 0.000 0.466 161 A N 1.768 124.307 122.820 -0.469 0.000 1.930 161 A HA -0.055 4.266 4.320 0.000 0.000 0.217 161 A C 2.461 179.869 177.584 -0.294 0.000 1.175 161 A CA 1.354 53.107 52.037 -0.473 0.000 0.627 161 A CB -0.549 17.839 19.000 -1.021 0.000 0.815 161 A HN 0.486 nan 8.150 nan 0.000 0.443 162 E N 0.573 120.586 120.200 -0.311 0.000 2.085 162 E HA -0.180 4.170 4.350 0.000 0.000 0.194 162 E C 1.715 178.232 176.600 -0.139 0.000 0.994 162 E CA 1.200 57.485 56.400 -0.192 0.000 0.801 162 E CB -0.407 29.176 29.700 -0.195 0.000 0.743 162 E HN 0.588 nan 8.360 nan 0.000 0.453 163 N N 0.569 119.171 118.700 -0.163 0.000 2.084 163 N HA -0.127 4.613 4.740 0.000 0.000 0.190 163 N C 2.084 177.585 175.510 -0.015 0.000 1.030 163 N CA 0.946 53.935 53.050 -0.100 0.000 0.849 163 N CB -0.564 37.856 38.487 -0.111 0.000 1.012 163 N HN 0.014 nan 8.380 nan 0.000 0.423 164 V N 1.652 121.567 119.914 0.001 0.000 2.407 164 V HA -0.175 3.945 4.120 0.000 0.000 0.248 164 V C 2.421 178.606 176.094 0.150 0.000 1.055 164 V CA 1.665 64.032 62.300 0.113 0.000 1.049 164 V CB -0.971 30.863 31.823 0.018 0.000 0.662 164 V HN 0.296 nan 8.190 nan 0.000 0.455 165 A N 0.075 122.916 122.820 0.035 0.000 1.858 165 A HA -0.258 4.062 4.320 0.000 0.000 0.216 165 A C 2.298 179.926 177.584 0.073 0.000 1.190 165 A CA 2.148 54.211 52.037 0.042 0.000 0.617 165 A CB -0.479 18.515 19.000 -0.011 0.000 0.827 165 A HN 0.532 nan 8.150 nan 0.000 0.443 166 K N -0.813 119.606 120.400 0.031 0.000 2.026 166 K HA -0.211 4.109 4.320 0.000 0.000 0.208 166 K C 2.450 179.063 176.600 0.021 0.000 1.048 166 K CA 1.631 57.927 56.287 0.014 0.000 0.929 166 K CB -0.215 32.274 32.500 -0.017 0.000 0.713 166 K HN 0.647 nan 8.250 nan 0.000 0.439 167 Q N -0.324 119.500 119.800 0.039 0.000 2.061 167 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 167 Q C 1.098 177.045 176.000 -0.089 0.000 0.984 167 Q CA 1.687 57.477 55.803 -0.021 0.000 0.846 167 Q CB -0.010 28.748 28.738 0.033 0.000 0.902 167 Q HN 0.415 nan 8.270 nan 0.000 0.421 168 W N 0.874 122.148 121.300 -0.042 0.000 3.353 168 W HA 0.188 4.849 4.660 0.000 0.000 0.304 168 W C -0.116 176.383 176.519 -0.033 0.000 1.273 168 W CA -0.051 57.271 57.345 -0.038 0.000 1.773 168 W CB 0.336 29.770 29.460 -0.043 0.000 1.095 168 W HN 0.212 nan 8.180 nan 0.000 0.676 169 Q N 0.386 120.259 119.800 0.122 0.000 2.439 169 Q HA -0.219 4.121 4.340 0.000 0.000 0.325 169 Q C -0.551 175.500 176.000 0.086 0.000 1.372 169 Q CA 0.484 56.330 55.803 0.071 0.000 0.909 169 Q CB -2.094 26.664 28.738 0.034 0.000 1.167 169 Q HN 0.343 nan 8.270 nan 0.000 0.418 170 L N 1.267 122.545 121.223 0.091 0.000 2.257 170 L HA 0.285 4.625 4.340 0.000 0.000 0.290 170 L C 0.990 177.884 176.870 0.039 0.000 1.044 170 L CA -0.426 54.452 54.840 0.062 0.000 0.810 170 L CB 1.241 43.325 42.059 0.041 0.000 1.193 170 L HN 0.231 nan 8.230 nan 0.000 0.425 171 S N 2.006 117.729 115.700 0.038 0.000 2.600 171 S HA 0.152 4.623 4.470 0.000 0.000 0.265 171 S C 1.024 175.645 174.600 0.035 0.000 1.325 171 S CA -0.644 57.576 58.200 0.033 0.000 1.002 171 S CB 1.464 64.684 63.200 0.033 0.000 0.921 171 S HN 0.685 nan 8.310 nan 0.000 0.554 172 R N 1.031 121.551 120.500 0.033 0.000 2.091 172 R HA -0.131 4.209 4.340 0.000 0.000 0.238 172 R C 1.206 177.533 176.300 0.046 0.000 1.136 172 R CA 2.317 58.440 56.100 0.038 0.000 0.959 172 R CB -1.132 29.187 30.300 0.032 0.000 0.856 172 R HN 0.792 nan 8.270 nan 0.000 0.437 173 D N -0.105 120.320 120.400 0.042 0.000 2.144 173 D HA -0.157 4.483 4.640 0.000 0.000 0.200 173 D C 1.657 177.991 176.300 0.058 0.000 0.978 173 D CA 1.419 55.446 54.000 0.045 0.000 0.833 173 D CB -0.214 40.608 40.800 0.037 0.000 0.961 173 D HN 0.564 nan 8.370 nan 0.000 0.470 174 E N 0.627 120.862 120.200 0.058 0.000 2.072 174 E HA -0.177 4.173 4.350 0.000 0.000 0.191 174 E C 1.879 178.539 176.600 0.099 0.000 0.985 174 E CA 0.796 57.239 56.400 0.072 0.000 0.801 174 E CB 0.115 29.848 29.700 0.056 0.000 0.750 174 E HN 0.252 nan 8.360 nan 0.000 0.452 175 Q N 0.130 119.979 119.800 0.082 0.000 2.119 175 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 175 Q C 1.671 177.767 176.000 0.159 0.000 0.972 175 Q CA 1.495 57.361 55.803 0.107 0.000 0.847 175 Q CB 0.081 28.863 28.738 0.074 0.000 0.903 175 Q HN 0.304 nan 8.270 nan 0.000 0.433 176 D N 0.367 120.836 120.400 0.114 0.000 2.144 176 D HA -0.086 4.554 4.640 0.000 0.000 0.200 176 D C 1.697 178.055 176.300 0.097 0.000 0.978 176 D CA 1.197 55.257 54.000 0.099 0.000 0.833 176 D CB -0.159 40.681 40.800 0.066 0.000 0.961 176 D HN 0.253 nan 8.370 nan 0.000 0.470 177 A N -0.018 122.864 122.820 0.104 0.000 1.969 177 A HA -0.129 4.191 4.320 0.000 0.000 0.218 177 A C 2.029 179.680 177.584 0.111 0.000 1.169 177 A CA 0.754 52.844 52.037 0.089 0.000 0.635 177 A CB -0.844 18.208 19.000 0.086 0.000 0.810 177 A HN 0.269 nan 8.150 nan 0.000 0.445 178 F N 0.667 120.630 119.950 0.023 0.000 2.206 178 F HA 0.072 4.599 4.527 0.000 0.000 0.298 178 F C 2.464 178.275 175.800 0.019 0.000 1.090 178 F CA 1.016 59.030 58.000 0.022 0.000 1.323 178 F CB -0.224 38.792 39.000 0.028 0.000 1.028 178 F HN 0.245 nan 8.300 nan 0.000 0.492 179 A N -0.095 122.829 122.820 0.172 0.000 1.877 179 A HA -0.128 4.192 4.320 0.000 0.000 0.216 179 A C 2.272 179.832 177.584 -0.040 0.000 1.186 179 A CA 1.980 54.063 52.037 0.078 0.000 0.620 179 A CB -1.373 17.701 19.000 0.123 0.000 0.822 179 A HN 0.243 nan 8.150 nan 0.000 0.443 180 V N -0.048 119.853 119.914 -0.022 0.000 2.343 180 V HA -0.267 3.853 4.120 0.000 0.000 0.247 180 V C 3.066 179.107 176.094 -0.088 0.000 1.051 180 V CA 2.003 64.277 62.300 -0.044 0.000 1.036 180 V CB -1.264 30.548 31.823 -0.018 0.000 0.654 180 V HN 0.629 nan 8.190 nan 0.000 0.451 181 A N -0.740 122.007 122.820 -0.122 0.000 1.877 181 A HA -0.259 4.061 4.320 0.000 0.000 0.216 181 A C 2.564 180.022 177.584 -0.210 0.000 1.186 181 A CA 2.306 54.246 52.037 -0.161 0.000 0.620 181 A CB -0.913 17.973 19.000 -0.190 0.000 0.822 181 A HN 0.483 nan 8.150 nan 0.000 0.443 182 S N -1.024 114.491 115.700 -0.308 0.000 2.370 182 S HA -0.225 4.245 4.470 0.000 0.000 0.226 182 S C 2.196 176.709 174.600 -0.145 0.000 1.033 182 S CA 1.718 59.760 58.200 -0.263 0.000 1.011 182 S CB -0.389 62.635 63.200 -0.293 0.000 0.852 182 S HN 0.595 nan 8.310 nan 0.000 0.457 183 Q N 0.897 120.620 119.800 -0.128 0.000 2.119 183 Q HA -0.034 4.306 4.340 0.000 0.000 0.201 183 Q C 1.973 177.906 176.000 -0.111 0.000 0.972 183 Q CA 1.357 57.091 55.803 -0.115 0.000 0.847 183 Q CB -0.712 27.961 28.738 -0.108 0.000 0.903 183 Q HN 0.719 nan 8.270 nan 0.000 0.433 184 N N 0.372 119.012 118.700 -0.101 0.000 2.171 184 N HA -0.093 4.647 4.740 0.000 0.000 0.184 184 N C 1.724 177.186 175.510 -0.081 0.000 1.021 184 N CA 0.587 53.584 53.050 -0.088 0.000 0.854 184 N CB 0.066 38.508 38.487 -0.073 0.000 0.994 184 N HN 0.151 nan 8.380 nan 0.000 0.426 185 K N 0.883 121.233 120.400 -0.082 0.000 2.097 185 K HA -0.060 4.261 4.320 0.000 0.000 0.206 185 K C 2.110 178.693 176.600 -0.029 0.000 1.049 185 K CA 1.104 57.351 56.287 -0.066 0.000 0.933 185 K CB -0.065 32.389 32.500 -0.077 0.000 0.717 185 K HN 0.151 nan 8.250 nan 0.000 0.442 186 A N 1.421 124.240 122.820 -0.001 0.000 1.872 186 A HA -0.186 4.134 4.320 0.000 0.000 0.214 186 A C 2.062 179.697 177.584 0.084 0.000 1.187 186 A CA 1.337 53.443 52.037 0.115 0.000 0.614 186 A CB -0.380 18.656 19.000 0.060 0.000 0.826 186 A HN 0.348 nan 8.150 nan 0.000 0.442 187 E N -0.007 120.153 120.200 -0.067 0.000 2.077 187 E HA -0.153 4.197 4.350 0.000 0.000 0.193 187 E C 2.138 178.683 176.600 -0.092 0.000 0.989 187 E CA 1.035 57.334 56.400 -0.169 0.000 0.800 187 E CB -0.225 29.304 29.700 -0.285 0.000 0.746 187 E HN 0.529 nan 8.360 nan 0.000 0.452 188 A N 1.311 124.086 122.820 -0.075 0.000 1.877 188 A HA -0.111 4.209 4.320 0.000 0.000 0.216 188 A C 2.426 179.951 177.584 -0.097 0.000 1.186 188 A CA 1.898 53.892 52.037 -0.072 0.000 0.620 188 A CB -0.849 18.109 19.000 -0.070 0.000 0.822 188 A HN 0.408 nan 8.150 nan 0.000 0.443 189 A N -0.879 121.859 122.820 -0.136 0.000 1.940 189 A HA -0.244 4.077 4.320 0.000 0.000 0.219 189 A C 2.213 179.598 177.584 -0.331 0.000 1.176 189 A CA 1.930 53.769 52.037 -0.329 0.000 0.631 189 A CB -0.604 18.062 19.000 -0.556 0.000 0.814 189 A HN 0.691 nan 8.150 nan 0.000 0.446 190 Q N -0.273 119.506 119.800 -0.036 0.000 2.020 190 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 190 Q C 1.986 178.014 176.000 0.047 0.000 0.982 190 Q CA 1.822 57.714 55.803 0.148 0.000 0.838 190 Q CB -0.143 28.729 28.738 0.224 0.000 0.899 190 Q HN 0.649 nan 8.270 nan 0.000 0.423 191 K N 0.118 120.529 120.400 0.018 0.000 2.148 191 K HA -0.122 4.198 4.320 0.000 0.000 0.204 191 K C 1.261 177.852 176.600 -0.015 0.000 1.050 191 K CA 1.240 57.538 56.287 0.019 0.000 0.942 191 K CB 0.088 32.600 32.500 0.021 0.000 0.724 191 K HN 0.277 nan 8.250 nan 0.000 0.446 192 D N -0.312 120.055 120.400 -0.056 0.000 2.363 192 D HA 0.007 4.647 4.640 0.000 0.000 0.226 192 D C 0.901 177.152 176.300 -0.081 0.000 1.020 192 D CA 0.700 54.657 54.000 -0.071 0.000 0.892 192 D CB 0.268 41.010 40.800 -0.097 0.000 0.900 192 D HN 0.379 nan 8.370 nan 0.000 0.531 193 G N 1.241 109.993 108.800 -0.080 0.000 2.160 193 G HA2 -0.373 3.587 3.960 0.000 0.000 0.244 193 G HA3 -0.373 3.587 3.960 0.000 0.000 0.244 193 G C 1.082 175.909 174.900 -0.121 0.000 1.022 193 G CA 0.047 45.109 45.100 -0.065 0.000 0.741 193 G HN 0.335 nan 8.290 nan 0.000 0.508 194 R N -1.171 119.172 120.500 -0.261 0.000 2.275 194 R HA 0.183 4.523 4.340 0.000 0.000 0.199 194 R C 1.360 177.441 176.300 -0.366 0.000 0.989 194 R CA 0.856 56.749 56.100 -0.344 0.000 1.016 194 R CB -0.104 29.915 30.300 -0.468 0.000 0.918 194 R HN 0.445 nan 8.270 nan 0.000 0.473 195 F N 0.429 120.351 119.950 -0.046 0.000 2.727 195 F HA 0.181 4.708 4.527 0.001 0.000 0.302 195 F C 2.049 177.785 175.800 -0.107 0.000 1.097 195 F CA -0.056 57.902 58.000 -0.070 0.000 1.330 195 F CB -0.049 38.928 39.000 -0.040 0.000 1.084 195 F HN -0.171 nan 8.300 nan 0.000 0.578 196 K N 0.642 121.060 120.400 0.029 0.000 2.097 196 K HA -0.156 4.165 4.320 0.000 0.000 0.205 196 K C 1.387 177.922 176.600 -0.108 0.000 1.050 196 K CA 1.683 57.960 56.287 -0.017 0.000 0.938 196 K CB -0.016 32.473 32.500 -0.017 0.000 0.718 196 K HN 0.055 nan 8.250 nan 0.000 0.442 197 D N 0.867 121.155 120.400 -0.186 0.000 2.084 197 D HA -0.201 4.439 4.640 0.000 0.000 0.194 197 D C 1.874 177.708 176.300 -0.776 0.000 0.990 197 D CA 1.649 55.431 54.000 -0.364 0.000 0.826 197 D CB -0.234 40.402 40.800 -0.274 0.000 0.971 197 D HN 0.529 nan 8.370 nan 0.000 0.453 198 E N 0.683 120.312 120.200 -0.952 0.000 2.150 198 E HA -0.113 4.237 4.350 0.000 0.000 0.193 198 E C 0.833 177.245 176.600 -0.313 0.000 0.985 198 E CA 0.398 56.247 56.400 -0.919 0.000 0.814 198 E CB -0.152 29.299 29.700 -0.416 0.000 0.752 198 E HN 0.250 nan 8.360 nan 0.000 0.466 199 I N 2.542 123.013 120.570 -0.164 0.000 2.496 199 I HA 0.038 4.209 4.170 0.000 0.000 0.285 199 I C -0.089 176.007 176.117 -0.035 0.000 1.080 199 I CA -0.422 60.848 61.300 -0.049 0.000 1.404 199 I CB 1.511 39.516 38.000 0.008 0.000 1.403 199 I HN -0.021 nan 8.210 nan 0.000 0.539 200 V N 9.167 129.084 119.914 0.005 0.000 2.472 200 V HA 0.472 4.592 4.120 0.000 0.000 0.290 200 V C -2.169 173.967 176.094 0.070 0.000 1.037 200 V CA -2.047 60.269 62.300 0.028 0.000 0.908 200 V CB 1.834 33.676 31.823 0.032 0.000 0.985 200 V HN 0.531 nan 8.190 nan 0.000 0.454 201 P HA 0.217 nan 4.420 nan 0.000 0.272 201 P C -1.421 175.967 177.300 0.147 0.000 1.223 201 P CA 0.123 63.285 63.100 0.103 0.000 0.784 201 P CB 0.274 32.007 31.700 0.053 0.000 0.923 202 F N 2.851 122.835 119.950 0.055 0.000 2.467 202 F HA 0.421 4.948 4.527 0.000 0.000 0.336 202 F C -0.578 175.255 175.800 0.054 0.000 1.123 202 F CA -1.032 56.978 58.000 0.018 0.000 0.964 202 F CB 0.864 39.831 39.000 -0.055 0.000 1.136 202 F HN 0.069 nan 8.300 nan 0.000 0.447 203 I N 7.660 127.832 120.570 -0.663 0.000 2.291 203 I HA 0.151 4.321 4.170 0.000 0.000 0.292 203 I C -0.264 175.575 176.117 -0.464 0.000 1.064 203 I CA -0.543 60.519 61.300 -0.398 0.000 1.269 203 I CB 0.707 38.517 38.000 -0.317 0.000 1.418 203 I HN 0.235 nan 8.210 nan 0.000 0.485 204 V N 7.777 127.693 119.914 0.002 0.000 2.364 204 V HA 0.059 4.179 4.120 0.000 0.000 0.252 204 V C 1.012 177.133 176.094 0.046 0.000 1.075 204 V CA -0.671 61.734 62.300 0.176 0.000 1.033 204 V CB -0.390 31.621 31.823 0.314 0.000 1.116 204 V HN 0.563 nan 8.190 nan 0.000 0.488 205 K N 3.568 123.964 120.400 -0.008 0.000 2.527 205 K HA 0.246 4.566 4.320 0.000 0.000 0.278 205 K C 0.569 177.179 176.600 0.016 0.000 0.981 205 K CA 0.420 56.697 56.287 -0.017 0.000 1.009 205 K CB 1.018 33.502 32.500 -0.026 0.000 0.895 205 K HN 0.814 nan 8.250 nan 0.000 0.493 206 G N 1.097 109.900 108.800 0.006 0.000 3.105 206 G HA2 0.401 4.361 3.960 0.000 0.000 0.277 206 G HA3 0.401 4.361 3.960 0.000 0.000 0.277 206 G C 0.333 175.236 174.900 0.006 0.000 1.375 206 G CA -0.522 44.586 45.100 0.012 0.000 0.962 206 G HN 0.503 nan 8.290 nan 0.000 0.541 207 R N -0.835 119.669 120.500 0.006 0.000 2.320 207 R HA 0.239 4.580 4.340 0.000 0.000 0.193 207 R C 0.844 177.145 176.300 0.002 0.000 0.885 207 R CA 0.253 56.355 56.100 0.004 0.000 1.085 207 R CB 0.174 30.477 30.300 0.005 0.000 1.253 207 R HN 0.405 nan 8.270 nan 0.000 0.636 208 K N 1.258 121.660 120.400 0.003 0.000 2.493 208 K HA 0.340 4.661 4.320 0.000 0.000 0.207 208 K C -0.340 176.261 176.600 0.001 0.000 1.033 208 K CA 0.322 56.610 56.287 0.001 0.000 1.161 208 K CB 1.211 33.712 32.500 0.002 0.000 0.873 208 K HN 0.428 nan 8.250 nan 0.000 0.491 209 G N 1.178 109.979 108.800 0.002 0.000 2.306 209 G HA2 -0.069 3.892 3.960 0.000 0.000 0.340 209 G HA3 -0.069 3.892 3.960 0.000 0.000 0.340 209 G C -1.885 173.016 174.900 0.002 0.000 1.630 209 G CA -1.097 44.003 45.100 0.000 0.000 0.937 209 G HN -0.015 nan 8.290 nan 0.000 0.693 210 D N -0.042 120.357 120.400 -0.003 0.000 2.304 210 D HA 0.645 5.285 4.640 0.000 0.000 0.247 210 D C 0.438 176.741 176.300 0.005 0.000 1.089 210 D CA 0.292 54.289 54.000 -0.005 0.000 0.910 210 D CB 1.535 42.321 40.800 -0.024 0.000 1.199 210 D HN 0.435 nan 8.370 nan 0.000 0.426 211 I N 1.231 121.813 120.570 0.020 0.000 2.468 211 I HA 0.138 4.308 4.170 0.000 0.000 0.285 211 I C -0.289 175.864 176.117 0.059 0.000 1.039 211 I CA -0.557 60.766 61.300 0.038 0.000 1.074 211 I CB 1.888 39.920 38.000 0.053 0.000 1.228 211 I HN 0.042 nan 8.210 nan 0.000 0.436 212 T N 5.733 120.314 114.554 0.044 0.000 2.729 212 T HA 0.350 4.700 4.350 0.000 0.000 0.296 212 T C 0.030 174.788 174.700 0.097 0.000 0.928 212 T CA -0.374 61.762 62.100 0.059 0.000 1.045 212 T CB 0.952 69.836 68.868 0.027 0.000 0.902 212 T HN 0.174 nan 8.240 nan 0.000 0.500 213 V N 4.498 124.521 119.914 0.180 0.000 2.370 213 V HA 0.385 4.505 4.120 0.000 0.000 0.279 213 V C 0.215 176.421 176.094 0.186 0.000 1.029 213 V CA -0.740 61.668 62.300 0.179 0.000 0.870 213 V CB 1.250 33.227 31.823 0.256 0.000 0.984 213 V HN 1.022 nan 8.190 nan 0.000 0.451 214 D N 2.352 122.819 120.400 0.111 0.000 2.602 214 D HA 0.460 5.100 4.640 0.000 0.000 0.265 214 D C -0.083 176.261 176.300 0.072 0.000 1.454 214 D CA 0.143 54.201 54.000 0.096 0.000 0.795 214 D CB 0.800 41.642 40.800 0.070 0.000 1.140 214 D HN 0.624 nan 8.370 nan 0.000 0.486 215 A N 0.024 122.879 122.820 0.058 0.000 2.449 215 A HA 0.527 4.847 4.320 0.000 0.000 0.302 215 A C -1.120 176.472 177.584 0.014 0.000 1.048 215 A CA -0.823 51.242 52.037 0.048 0.000 0.708 215 A CB 1.324 20.358 19.000 0.057 0.000 1.274 215 A HN -0.006 nan 8.150 nan 0.000 0.410 216 D N 2.033 122.428 120.400 -0.009 0.000 2.382 216 D HA 0.099 4.739 4.640 0.000 0.000 0.259 216 D C 1.108 177.413 176.300 0.009 0.000 1.224 216 D CA 0.420 54.395 54.000 -0.042 0.000 0.894 216 D CB 1.055 41.769 40.800 -0.144 0.000 1.127 216 D HN 0.753 nan 8.370 nan 0.000 0.487 217 E N 1.962 122.163 120.200 0.003 0.000 2.400 217 E HA -0.168 4.182 4.350 0.000 0.000 0.195 217 E C 1.268 177.926 176.600 0.096 0.000 1.012 217 E CA 0.095 56.511 56.400 0.027 0.000 0.875 217 E CB -0.136 29.541 29.700 -0.038 0.000 0.859 217 E HN 0.429 nan 8.360 nan 0.000 0.498 218 Y N 2.071 122.350 120.300 -0.035 0.000 2.516 218 Y HA 0.179 4.729 4.550 0.001 0.000 0.291 218 Y C 0.564 176.464 175.900 -0.000 0.000 1.131 218 Y CA -0.347 57.745 58.100 -0.013 0.000 1.281 218 Y CB 0.134 38.583 38.460 -0.018 0.000 1.013 218 Y HN -0.099 nan 8.280 nan 0.000 0.554 219 I N 4.276 124.818 120.570 -0.045 0.000 2.587 219 I HA 0.008 4.178 4.170 0.000 0.000 0.284 219 I C 0.144 176.219 176.117 -0.070 0.000 1.134 219 I CA 0.254 61.483 61.300 -0.118 0.000 1.410 219 I CB 0.276 38.225 38.000 -0.084 0.000 1.392 219 I HN 0.093 nan 8.210 nan 0.000 0.545 220 R N 4.860 125.280 120.500 -0.132 0.000 2.368 220 R HA 0.506 4.846 4.340 0.000 0.000 0.302 220 R C -1.059 175.236 176.300 -0.008 0.000 1.002 220 R CA -0.900 55.193 56.100 -0.013 0.000 0.929 220 R CB 0.783 31.035 30.300 -0.080 0.000 1.073 220 R HN 0.453 nan 8.270 nan 0.000 0.464 221 H N 0.751 119.791 119.070 -0.051 0.000 2.527 221 H HA 0.319 4.875 4.556 0.000 0.000 0.321 221 H C 0.850 176.159 175.328 -0.031 0.000 1.087 221 H CA 0.457 56.486 56.048 -0.033 0.000 1.337 221 H CB 1.653 31.402 29.762 -0.023 0.000 1.440 221 H HN 1.008 nan 8.280 nan 0.000 0.490 222 G N 1.928 110.756 108.800 0.047 0.000 2.289 222 G HA2 -0.118 3.842 3.960 0.000 0.000 0.280 222 G HA3 -0.118 3.842 3.960 0.000 0.000 0.280 222 G C 0.173 175.074 174.900 0.002 0.000 1.089 222 G CA -0.101 45.013 45.100 0.023 0.000 0.939 222 G HN 0.893 nan 8.290 nan 0.000 0.499 223 A N 0.935 123.744 122.820 -0.019 0.000 2.395 223 A HA 0.693 5.013 4.320 0.000 0.000 0.286 223 A C 1.069 178.642 177.584 -0.018 0.000 1.193 223 A CA 0.920 52.941 52.037 -0.026 0.000 0.852 223 A CB 0.076 19.047 19.000 -0.048 0.000 1.118 223 A HN 1.892 nan 8.150 nan 0.000 0.524 224 T N 0.726 115.274 114.554 -0.009 0.000 2.922 224 T HA 0.374 4.725 4.350 0.000 0.000 0.285 224 T C 0.941 175.640 174.700 -0.001 0.000 1.005 224 T CA -0.556 61.541 62.100 -0.004 0.000 1.061 224 T CB 0.904 69.771 68.868 -0.000 0.000 1.007 224 T HN 0.442 nan 8.240 nan 0.000 0.502 225 L N 1.059 122.283 121.223 0.003 0.000 2.156 225 L HA 0.076 4.416 4.340 0.000 0.000 0.208 225 L C 1.912 178.789 176.870 0.011 0.000 1.095 225 L CA 1.759 56.605 54.840 0.009 0.000 0.770 225 L CB -0.955 41.111 42.059 0.011 0.000 0.914 225 L HN 0.739 nan 8.230 nan 0.000 0.439 226 D N -0.579 119.826 120.400 0.008 0.000 2.087 226 D HA -0.206 4.434 4.640 0.000 0.000 0.192 226 D C 2.379 178.684 176.300 0.009 0.000 0.993 226 D CA 1.923 55.928 54.000 0.008 0.000 0.828 226 D CB -0.409 40.395 40.800 0.006 0.000 0.968 226 D HN 0.527 nan 8.370 nan 0.000 0.448 227 S N -0.052 115.652 115.700 0.006 0.000 2.399 227 S HA -0.194 4.276 4.470 0.000 0.000 0.231 227 S C 1.981 176.587 174.600 0.010 0.000 1.022 227 S CA 1.106 59.310 58.200 0.006 0.000 0.983 227 S CB -0.286 62.916 63.200 0.003 0.000 0.803 227 S HN 0.072 nan 8.310 nan 0.000 0.480 228 M N 2.707 122.314 119.600 0.012 0.000 2.086 228 M HA 0.199 4.679 4.480 0.000 0.000 0.261 228 M C 2.238 178.553 176.300 0.025 0.000 1.067 228 M CA 1.659 56.971 55.300 0.021 0.000 1.116 228 M CB -1.024 31.591 32.600 0.025 0.000 1.348 228 M HN 0.421 nan 8.290 nan 0.000 0.407 229 A N -0.996 121.837 122.820 0.022 0.000 2.119 229 A HA -0.095 4.226 4.320 0.000 0.000 0.217 229 A C 2.043 179.637 177.584 0.016 0.000 1.153 229 A CA 1.172 53.222 52.037 0.021 0.000 0.692 229 A CB -0.672 18.340 19.000 0.020 0.000 0.799 229 A HN 0.558 nan 8.150 nan 0.000 0.458 230 K N -0.499 119.909 120.400 0.013 0.000 2.366 230 K HA 0.148 4.468 4.320 0.000 0.000 0.198 230 K C -0.062 176.542 176.600 0.007 0.000 1.044 230 K CA 0.014 56.307 56.287 0.009 0.000 0.973 230 K CB -0.182 32.322 32.500 0.007 0.000 0.767 230 K HN 0.444 nan 8.250 nan 0.000 0.475 231 L N 1.693 122.922 121.223 0.010 0.000 2.439 231 L HA 0.088 4.428 4.340 0.000 0.000 0.269 231 L C 0.474 177.345 176.870 0.001 0.000 1.179 231 L CA -0.221 54.623 54.840 0.006 0.000 0.828 231 L CB 0.353 42.420 42.059 0.014 0.000 1.106 231 L HN -0.013 nan 8.230 nan 0.000 0.467 232 R N 2.234 122.727 120.500 -0.012 0.000 2.490 232 R HA 0.285 4.625 4.340 0.000 0.000 0.278 232 R C -2.242 174.039 176.300 -0.031 0.000 1.069 232 R CA -1.474 54.614 56.100 -0.020 0.000 1.080 232 R CB 0.332 30.615 30.300 -0.029 0.000 1.030 232 R HN 0.338 nan 8.270 nan 0.000 0.491 233 P HA -0.055 nan 4.420 nan 0.000 0.264 233 P C -0.536 176.699 177.300 -0.108 0.000 1.193 233 P CA 0.380 63.462 63.100 -0.030 0.000 0.763 233 P CB 0.998 32.692 31.700 -0.009 0.000 0.810 234 A N 2.273 124.975 122.820 -0.196 0.000 1.943 234 A HA 0.028 4.348 4.320 0.000 0.000 0.213 234 A C 1.121 178.236 177.584 -0.782 0.000 1.181 234 A CA 1.095 52.784 52.037 -0.579 0.000 0.653 234 A CB -0.751 17.699 19.000 -0.916 0.000 0.833 234 A HN 0.533 nan 8.150 nan 0.000 0.451 235 F N -1.177 118.723 119.950 -0.083 0.000 2.752 235 F HA 0.297 4.825 4.527 0.000 0.000 0.310 235 F C 0.029 175.785 175.800 -0.072 0.000 1.097 235 F CA -0.377 57.568 58.000 -0.091 0.000 1.238 235 F CB 0.735 39.658 39.000 -0.130 0.000 1.061 235 F HN 0.065 nan 8.300 nan 0.000 0.591 236 D N 0.001 120.448 120.400 0.079 0.000 2.602 236 D HA 0.241 4.881 4.640 0.000 0.000 0.245 236 D C 0.307 176.610 176.300 0.005 0.000 1.325 236 D CA -0.370 53.648 54.000 0.030 0.000 0.952 236 D CB 1.370 42.178 40.800 0.013 0.000 1.317 236 D HN -0.299 nan 8.370 nan 0.000 0.577 237 K N 1.563 121.961 120.400 -0.002 0.000 2.585 237 K HA -0.025 4.296 4.320 0.000 0.000 0.194 237 K C 0.500 177.097 176.600 -0.005 0.000 1.037 237 K CA 0.592 56.874 56.287 -0.009 0.000 0.964 237 K CB -0.073 32.422 32.500 -0.008 0.000 0.787 237 K HN 0.617 nan 8.250 nan 0.000 0.488 238 E N -1.699 118.499 120.200 -0.002 0.000 3.428 238 E HA 0.255 4.605 4.350 0.000 0.000 0.191 238 E C 0.318 176.918 176.600 -0.001 0.000 0.980 238 E CA -0.527 55.872 56.400 -0.002 0.000 1.305 238 E CB 0.430 30.128 29.700 -0.002 0.000 1.105 238 E HN 0.050 nan 8.360 nan 0.000 0.455 239 G N -0.339 108.463 108.800 0.003 0.000 2.705 239 G HA2 0.313 4.274 3.960 0.000 0.000 0.299 239 G HA3 0.313 4.274 3.960 0.000 0.000 0.299 239 G C 0.066 174.976 174.900 0.016 0.000 1.315 239 G CA -0.147 44.958 45.100 0.007 0.000 1.045 239 G HN 0.035 nan 8.290 nan 0.000 0.517 240 T N -1.299 113.267 114.554 0.019 0.000 2.955 240 T HA 0.208 4.559 4.350 0.000 0.000 0.251 240 T C 0.700 175.430 174.700 0.050 0.000 1.002 240 T CA 0.059 62.175 62.100 0.027 0.000 0.970 240 T CB 0.029 68.907 68.868 0.016 0.000 1.091 240 T HN 0.178 nan 8.240 nan 0.000 0.495 241 V N 3.472 123.426 119.914 0.067 0.000 2.649 241 V HA 0.542 4.662 4.120 0.000 0.000 0.292 241 V C 0.627 176.824 176.094 0.173 0.000 1.055 241 V CA -0.195 62.181 62.300 0.127 0.000 1.023 241 V CB 1.205 33.086 31.823 0.096 0.000 0.992 241 V HN 0.647 nan 8.190 nan 0.000 0.480 242 T N 0.783 115.448 114.554 0.185 0.000 2.865 242 T HA 0.654 5.004 4.350 0.000 0.000 0.294 242 T C 0.828 175.625 174.700 0.162 0.000 1.119 242 T CA -0.068 62.104 62.100 0.120 0.000 1.007 242 T CB 1.876 70.787 68.868 0.073 0.000 1.225 242 T HN 0.679 nan 8.240 nan 0.000 0.515 243 A N 0.281 123.148 122.820 0.079 0.000 2.019 243 A HA 0.226 4.546 4.320 0.000 0.000 0.219 243 A C 2.210 179.870 177.584 0.126 0.000 1.164 243 A CA 1.948 54.045 52.037 0.101 0.000 0.644 243 A CB -1.518 17.506 19.000 0.041 0.000 0.805 243 A HN 1.149 nan 8.150 nan 0.000 0.449 244 G N 0.868 109.727 108.800 0.099 0.000 2.394 244 G HA2 -0.196 3.764 3.960 0.000 0.000 0.214 244 G HA3 -0.196 3.764 3.960 0.000 0.000 0.214 244 G C 1.124 176.093 174.900 0.115 0.000 1.176 244 G CA 1.030 46.180 45.100 0.083 0.000 0.786 244 G HN 0.771 nan 8.290 nan 0.000 0.533 245 N N 0.452 119.243 118.700 0.152 0.000 2.322 245 N HA 0.436 5.176 4.740 0.000 0.000 0.194 245 N C 0.393 176.058 175.510 0.259 0.000 1.126 245 N CA 0.383 53.548 53.050 0.192 0.000 0.845 245 N CB 0.329 38.921 38.487 0.176 0.000 0.976 245 N HN 0.338 nan 8.380 nan 0.000 0.475 246 A N 0.116 123.108 122.820 0.287 0.000 2.320 246 A HA 0.685 5.005 4.320 0.000 0.000 0.334 246 A C 0.386 178.078 177.584 0.181 0.000 1.147 246 A CA -0.590 51.648 52.037 0.334 0.000 0.820 246 A CB 0.729 20.069 19.000 0.567 0.000 1.218 246 A HN 0.379 nan 8.150 nan 0.000 0.482 247 S N 0.696 116.411 115.700 0.024 0.000 2.596 247 S HA 0.563 5.033 4.470 0.000 0.000 0.260 247 S C 0.669 175.338 174.600 0.115 0.000 1.336 247 S CA 0.030 58.276 58.200 0.076 0.000 0.993 247 S CB 0.647 63.834 63.200 -0.023 0.000 0.923 247 S HN 1.457 nan 8.310 nan 0.000 0.567 248 G N -0.514 108.334 108.800 0.079 0.000 2.583 248 G HA2 0.591 4.551 3.960 0.000 0.000 0.280 248 G HA3 0.591 4.551 3.960 0.000 0.000 0.280 248 G C -0.977 173.795 174.900 -0.212 0.000 1.376 248 G CA -1.271 43.761 45.100 -0.112 0.000 1.043 248 G HN 0.739 nan 8.290 nan 0.000 0.538 249 L N 0.762 121.792 121.223 -0.322 0.000 2.280 249 L HA 0.458 4.799 4.340 0.000 0.000 0.287 249 L C -0.608 176.136 176.870 -0.211 0.000 1.023 249 L CA -0.578 54.050 54.840 -0.355 0.000 0.819 249 L CB 1.393 42.974 42.059 -0.797 0.000 1.212 249 L HN 0.448 nan 8.230 nan 0.000 0.420 250 N N 1.087 119.713 118.700 -0.123 0.000 2.571 250 N HA 0.563 5.304 4.740 0.000 0.000 0.273 250 N C -1.732 173.794 175.510 0.027 0.000 1.340 250 N CA -0.940 52.072 53.050 -0.063 0.000 0.789 250 N CB 1.923 40.321 38.487 -0.147 0.000 1.514 250 N HN 0.399 nan 8.380 nan 0.000 0.499 251 D N -0.671 119.768 120.400 0.065 0.000 2.433 251 D HA 0.779 5.419 4.640 0.000 0.000 0.236 251 D C 0.027 176.413 176.300 0.143 0.000 1.026 251 D CA -0.368 53.697 54.000 0.108 0.000 0.884 251 D CB 1.948 42.863 40.800 0.192 0.000 1.384 251 D HN 0.656 nan 8.370 nan 0.000 0.477 252 G N -0.943 107.876 108.800 0.032 0.000 2.317 252 G HA2 0.653 4.613 3.960 0.000 0.000 0.293 252 G HA3 0.653 4.613 3.960 0.000 0.000 0.293 252 G C -1.985 172.850 174.900 -0.109 0.000 1.287 252 G CA -0.076 45.010 45.100 -0.024 0.000 0.850 252 G HN 0.724 nan 8.290 nan 0.000 0.515 253 A N -1.587 121.172 122.820 -0.102 0.000 2.608 253 A HA 1.137 5.457 4.320 0.000 0.000 0.292 253 A C -0.573 176.982 177.584 -0.048 0.000 1.066 253 A CA 0.341 52.325 52.037 -0.088 0.000 0.676 253 A CB 1.204 20.126 19.000 -0.129 0.000 1.277 253 A HN 2.668 nan 8.150 nan 0.000 0.413 254 A N -0.365 122.435 122.820 -0.033 0.000 2.577 254 A HA 1.005 5.325 4.320 0.000 0.000 0.297 254 A C -0.559 177.018 177.584 -0.011 0.000 1.060 254 A CA 0.275 52.308 52.037 -0.007 0.000 0.697 254 A CB 0.775 19.780 19.000 0.009 0.000 1.281 254 A HN 2.723 nan 8.150 nan 0.000 0.402 255 A N 0.205 123.029 122.820 0.007 0.000 2.602 255 A HA 1.069 5.390 4.320 0.000 0.000 0.290 255 A C -0.532 177.061 177.584 0.016 0.000 1.114 255 A CA -0.068 51.965 52.037 -0.006 0.000 0.683 255 A CB 1.137 20.124 19.000 -0.022 0.000 1.281 255 A HN 2.669 nan 8.150 nan 0.000 0.416 256 A N -0.086 122.731 122.820 -0.005 0.000 2.449 256 A HA 0.723 5.043 4.320 0.000 0.000 0.302 256 A C -1.329 176.248 177.584 -0.012 0.000 1.048 256 A CA -0.384 51.653 52.037 0.000 0.000 0.708 256 A CB 1.229 20.222 19.000 -0.010 0.000 1.274 256 A HN 1.611 nan 8.150 nan 0.000 0.410 257 L N 2.794 124.014 121.223 -0.004 0.000 2.275 257 L HA 0.557 4.898 4.340 0.000 0.000 0.288 257 L C -1.302 175.561 176.870 -0.012 0.000 1.046 257 L CA -0.676 54.160 54.840 -0.008 0.000 0.805 257 L CB 0.725 42.785 42.059 0.002 0.000 1.193 257 L HN 0.545 nan 8.230 nan 0.000 0.426 258 L N 6.687 127.901 121.223 -0.015 0.000 2.322 258 L HA 0.622 4.962 4.340 0.000 0.000 0.281 258 L C -0.009 176.858 176.870 -0.005 0.000 1.014 258 L CA -0.296 54.536 54.840 -0.013 0.000 0.815 258 L CB 1.287 43.334 42.059 -0.020 0.000 1.247 258 L HN 0.813 nan 8.230 nan 0.000 0.421 259 M N 0.569 120.168 119.600 -0.001 0.000 2.755 259 M HA 0.646 5.126 4.480 0.000 0.000 0.273 259 M C -0.174 176.130 176.300 0.006 0.000 1.278 259 M CA -0.769 54.533 55.300 0.004 0.000 0.819 259 M CB 2.165 34.767 32.600 0.004 0.000 1.694 259 M HN 0.410 nan 8.290 nan 0.000 0.460 260 S N -0.546 115.159 115.700 0.009 0.000 2.593 260 S HA 0.161 4.631 4.470 0.000 0.000 0.269 260 S C 0.649 175.255 174.600 0.010 0.000 1.334 260 S CA 0.231 58.437 58.200 0.011 0.000 1.015 260 S CB 1.297 64.505 63.200 0.013 0.000 0.912 260 S HN 0.950 nan 8.310 nan 0.000 0.541 261 E N 1.480 121.687 120.200 0.012 0.000 2.058 261 E HA -0.176 4.174 4.350 0.000 0.000 0.194 261 E C 2.163 178.770 176.600 0.011 0.000 0.997 261 E CA 1.298 57.705 56.400 0.012 0.000 0.801 261 E CB -0.597 29.112 29.700 0.015 0.000 0.746 261 E HN 0.870 nan 8.360 nan 0.000 0.450 262 A N 0.676 123.502 122.820 0.011 0.000 1.972 262 A HA -0.224 4.097 4.320 0.000 0.000 0.219 262 A C 1.971 179.560 177.584 0.009 0.000 1.169 262 A CA 1.729 53.772 52.037 0.010 0.000 0.635 262 A CB -0.499 18.508 19.000 0.011 0.000 0.810 262 A HN 0.378 nan 8.150 nan 0.000 0.446 263 E N -0.007 120.198 120.200 0.009 0.000 2.106 263 E HA -0.017 4.333 4.350 0.000 0.000 0.192 263 E C 2.003 178.607 176.600 0.007 0.000 0.984 263 E CA 1.175 57.579 56.400 0.008 0.000 0.806 263 E CB -0.302 29.403 29.700 0.008 0.000 0.750 263 E HN 0.501 nan 8.360 nan 0.000 0.458 264 A N 0.097 122.921 122.820 0.006 0.000 1.898 264 A HA -0.173 4.147 4.320 0.000 0.000 0.216 264 A C 2.377 179.965 177.584 0.006 0.000 1.181 264 A CA 1.780 53.820 52.037 0.005 0.000 0.620 264 A CB -1.000 18.002 19.000 0.003 0.000 0.819 264 A HN 0.331 nan 8.150 nan 0.000 0.442 265 S N -0.666 115.038 115.700 0.006 0.000 2.368 265 S HA -0.195 4.275 4.470 0.000 0.000 0.225 265 S C 2.208 176.812 174.600 0.007 0.000 1.030 265 S CA 1.418 59.622 58.200 0.007 0.000 0.999 265 S CB -0.377 62.827 63.200 0.008 0.000 0.844 265 S HN 0.599 nan 8.310 nan 0.000 0.459 266 R N 0.425 120.929 120.500 0.007 0.000 2.094 266 R HA -0.036 4.304 4.340 0.000 0.000 0.239 266 R C 2.513 178.817 176.300 0.007 0.000 1.137 266 R CA 1.783 57.887 56.100 0.007 0.000 0.943 266 R CB -0.376 29.928 30.300 0.007 0.000 0.850 266 R HN 0.408 nan 8.270 nan 0.000 0.433 267 R N -0.475 120.030 120.500 0.007 0.000 2.316 267 R HA 0.008 4.348 4.340 0.000 0.000 0.202 267 R C 1.063 177.367 176.300 0.007 0.000 1.029 267 R CA 0.608 56.712 56.100 0.007 0.000 1.018 267 R CB 0.111 30.415 30.300 0.007 0.000 0.888 267 R HN 0.502 nan 8.270 nan 0.000 0.471 268 G N 1.343 110.147 108.800 0.006 0.000 2.176 268 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 268 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 268 G C 0.065 174.969 174.900 0.006 0.000 1.024 268 G CA -0.151 44.953 45.100 0.006 0.000 0.755 268 G HN 0.242 nan 8.290 nan 0.000 0.507 269 I N 0.246 120.820 120.570 0.005 0.000 2.396 269 I HA 0.283 4.453 4.170 0.000 0.000 0.292 269 I C 0.434 176.552 176.117 0.001 0.000 0.999 269 I CA -0.664 60.638 61.300 0.004 0.000 1.310 269 I CB 1.507 39.510 38.000 0.004 0.000 1.404 269 I HN -0.047 nan 8.210 nan 0.000 0.496 270 Q N 7.672 127.471 119.800 -0.002 0.000 2.390 270 Q HA 0.393 4.733 4.340 0.000 0.000 0.249 270 Q C -2.351 173.638 176.000 -0.019 0.000 0.996 270 Q CA -1.886 53.912 55.803 -0.007 0.000 0.899 270 Q CB 1.243 29.977 28.738 -0.006 0.000 1.216 270 Q HN 0.289 nan 8.270 nan 0.000 0.465 271 P HA 0.039 nan 4.420 nan 0.000 0.272 271 P C 0.529 177.792 177.300 -0.062 0.000 1.240 271 P CA -0.476 62.603 63.100 -0.035 0.000 0.791 271 P CB 0.806 32.493 31.700 -0.021 0.000 0.978 272 L N -0.117 121.047 121.223 -0.099 0.000 2.395 272 L HA 0.293 4.633 4.340 0.000 0.000 0.218 272 L C 1.243 178.056 176.870 -0.095 0.000 1.130 272 L CA 1.193 55.940 54.840 -0.155 0.000 0.826 272 L CB -1.338 40.562 42.059 -0.266 0.000 0.941 272 L HN 0.682 nan 8.230 nan 0.000 0.451 273 G N -1.288 107.482 108.800 -0.050 0.000 2.338 273 G HA2 0.324 4.284 3.960 0.000 0.000 0.295 273 G HA3 0.324 4.284 3.960 0.000 0.000 0.295 273 G C -1.432 173.473 174.900 0.007 0.000 1.461 273 G CA -0.947 44.146 45.100 -0.010 0.000 0.817 273 G HN -0.062 nan 8.290 nan 0.000 0.556 274 R N 0.058 120.579 120.500 0.034 0.000 2.445 274 R HA 0.635 4.975 4.340 0.000 0.000 0.308 274 R C -0.393 175.933 176.300 0.043 0.000 0.961 274 R CA -0.885 55.237 56.100 0.037 0.000 0.862 274 R CB 0.988 31.316 30.300 0.047 0.000 1.144 274 R HN 0.399 nan 8.270 nan 0.000 0.447 275 I N 6.780 127.368 120.570 0.030 0.000 2.311 275 I HA -0.006 4.165 4.170 0.000 0.000 0.297 275 I C 1.642 177.768 176.117 0.016 0.000 1.131 275 I CA -0.271 61.047 61.300 0.030 0.000 1.289 275 I CB 1.243 39.263 38.000 0.033 0.000 1.446 275 I HN 0.626 nan 8.210 nan 0.000 0.524 276 V N 2.912 122.808 119.914 -0.031 0.000 2.591 276 V HA 0.057 4.177 4.120 0.000 0.000 0.249 276 V C 0.833 176.847 176.094 -0.135 0.000 1.053 276 V CA 1.341 63.578 62.300 -0.106 0.000 1.068 276 V CB -0.150 31.535 31.823 -0.229 0.000 0.689 276 V HN 0.765 nan 8.190 nan 0.000 0.462 277 S N -0.827 114.805 115.700 -0.113 0.000 2.615 277 S HA 0.608 5.079 4.470 0.000 0.000 0.268 277 S C -1.330 173.326 174.600 0.094 0.000 1.146 277 S CA -0.300 57.865 58.200 -0.059 0.000 0.818 277 S CB 1.422 64.496 63.200 -0.210 0.000 1.111 277 S HN 1.359 nan 8.310 nan 0.000 0.465 278 W N 0.451 121.708 121.300 -0.071 0.000 3.042 278 W HA 0.860 5.520 4.660 0.001 0.000 0.342 278 W C -1.606 174.898 176.519 -0.024 0.000 1.240 278 W CA -0.874 56.449 57.345 -0.036 0.000 1.166 278 W CB 0.992 30.442 29.460 -0.016 0.000 1.469 278 W HN 1.550 nan 8.180 nan 0.000 0.579 279 A N 1.111 123.876 122.820 -0.091 0.000 2.599 279 A HA 0.627 4.947 4.320 0.000 0.000 0.294 279 A C -1.674 175.915 177.584 0.009 0.000 1.055 279 A CA -0.360 51.431 52.037 -0.410 0.000 0.683 279 A CB 1.533 20.375 19.000 -0.262 0.000 1.278 279 A HN 0.796 nan 8.150 nan 0.000 0.412 280 T N 0.484 115.007 114.554 -0.051 0.000 2.916 280 T HA 0.675 5.025 4.350 0.000 0.000 0.298 280 T C -1.482 173.244 174.700 0.043 0.000 1.031 280 T CA -0.237 61.940 62.100 0.129 0.000 0.993 280 T CB 1.089 70.148 68.868 0.318 0.000 1.045 280 T HN 1.401 nan 8.240 nan 0.000 0.454 281 V N 2.602 122.549 119.914 0.055 0.000 3.087 281 V HA 0.850 4.971 4.120 0.000 0.000 0.306 281 V C 0.635 176.758 176.094 0.048 0.000 1.187 281 V CA -0.965 61.354 62.300 0.032 0.000 0.999 281 V CB 2.231 34.060 31.823 0.010 0.000 1.049 281 V HN 1.067 nan 8.190 nan 0.000 0.431 282 G N 0.571 109.393 108.800 0.037 0.000 2.412 282 G HA2 0.765 4.725 3.960 0.000 0.000 0.318 282 G HA3 0.765 4.725 3.960 0.000 0.000 0.318 282 G C -0.570 174.350 174.900 0.034 0.000 1.146 282 G CA -0.155 44.969 45.100 0.040 0.000 0.882 282 G HN 1.254 nan 8.290 nan 0.000 0.501 283 V N -1.643 118.296 119.914 0.042 0.000 3.105 283 V HA 0.623 4.743 4.120 0.000 0.000 0.311 283 V C -0.571 175.547 176.094 0.041 0.000 1.287 283 V CA -1.249 61.077 62.300 0.042 0.000 1.066 283 V CB 1.685 33.542 31.823 0.057 0.000 1.105 283 V HN 0.563 nan 8.190 nan 0.000 0.462 284 D N 1.171 121.598 120.400 0.046 0.000 2.417 284 D HA 0.272 4.913 4.640 0.000 0.000 0.250 284 D C -1.715 174.641 176.300 0.093 0.000 1.166 284 D CA -1.272 52.760 54.000 0.054 0.000 0.881 284 D CB 1.906 42.737 40.800 0.053 0.000 1.164 284 D HN 0.354 nan 8.370 nan 0.000 0.467 285 P HA -0.184 nan 4.420 nan 0.000 0.217 285 P C 1.075 178.512 177.300 0.229 0.000 1.151 285 P CA 1.567 64.799 63.100 0.221 0.000 0.849 285 P CB 0.239 32.136 31.700 0.329 0.000 0.787 286 K N -0.588 119.915 120.400 0.172 0.000 2.152 286 K HA -0.073 4.247 4.320 0.000 0.000 0.206 286 K C 0.982 177.619 176.600 0.061 0.000 1.048 286 K CA 1.567 57.898 56.287 0.072 0.000 0.933 286 K CB -0.371 32.077 32.500 -0.086 0.000 0.721 286 K HN 0.189 nan 8.250 nan 0.000 0.447 287 V N -0.746 119.211 119.914 0.071 0.000 2.727 287 V HA 0.136 4.256 4.120 0.000 0.000 0.336 287 V C 0.851 176.996 176.094 0.085 0.000 1.228 287 V CA -0.546 61.796 62.300 0.069 0.000 1.270 287 V CB 0.152 32.025 31.823 0.083 0.000 1.486 287 V HN 0.126 nan 8.190 nan 0.000 0.638 288 M N 0.624 120.285 119.600 0.101 0.000 2.358 288 M HA 0.214 4.695 4.480 0.000 0.000 0.264 288 M C 1.747 178.106 176.300 0.098 0.000 1.064 288 M CA 2.398 57.764 55.300 0.110 0.000 1.093 288 M CB -1.317 31.365 32.600 0.136 0.000 1.401 288 M HN 0.309 nan 8.290 nan 0.000 0.440 289 G N 0.223 109.077 108.800 0.090 0.000 2.498 289 G HA2 -0.163 3.798 3.960 0.000 0.000 0.219 289 G HA3 -0.163 3.798 3.960 0.000 0.000 0.219 289 G C 1.546 176.459 174.900 0.022 0.000 1.119 289 G CA 1.204 46.349 45.100 0.074 0.000 0.766 289 G HN 0.706 nan 8.290 nan 0.000 0.552 290 T N -1.939 112.633 114.554 0.030 0.000 3.113 290 T HA 0.220 4.570 4.350 0.000 0.000 0.256 290 T C 2.326 177.046 174.700 0.034 0.000 1.131 290 T CA 1.001 63.112 62.100 0.018 0.000 1.074 290 T CB 0.087 69.011 68.868 0.092 0.000 0.944 290 T HN 0.174 nan 8.240 nan 0.000 0.516 291 G N 3.006 111.838 108.800 0.053 0.000 2.574 291 G HA2 -0.212 3.749 3.960 0.000 0.000 0.220 291 G HA3 -0.212 3.749 3.960 0.000 0.000 0.220 291 G C -0.509 174.424 174.900 0.055 0.000 1.173 291 G CA 1.013 46.150 45.100 0.061 0.000 0.772 291 G HN 0.462 nan 8.290 nan 0.000 0.585 292 P HA -0.103 nan 4.420 nan 0.000 0.217 292 P C 1.849 179.171 177.300 0.037 0.000 1.148 292 P CA 0.815 63.960 63.100 0.074 0.000 0.834 292 P CB -0.075 31.682 31.700 0.094 0.000 0.783 293 I N 0.521 121.087 120.570 -0.007 0.000 2.058 293 I HA -0.173 3.997 4.170 0.000 0.000 0.235 293 I C -0.325 175.780 176.117 -0.020 0.000 1.053 293 I CA 2.117 63.388 61.300 -0.048 0.000 1.313 293 I CB -2.087 35.892 38.000 -0.035 0.000 1.039 293 I HN 0.048 nan 8.210 nan 0.000 0.396 294 P HA -0.170 nan 4.420 nan 0.000 0.217 294 P C 1.386 178.690 177.300 0.006 0.000 1.150 294 P CA 2.107 65.209 63.100 0.004 0.000 0.832 294 P CB -0.071 31.636 31.700 0.011 0.000 0.787 295 A N 0.235 123.071 122.820 0.026 0.000 1.902 295 A HA -0.143 4.177 4.320 0.000 0.000 0.217 295 A C 2.483 180.095 177.584 0.047 0.000 1.181 295 A CA 2.227 54.287 52.037 0.039 0.000 0.623 295 A CB -1.486 17.559 19.000 0.075 0.000 0.818 295 A HN 0.197 nan 8.150 nan 0.000 0.443 296 S N -0.690 115.052 115.700 0.069 0.000 2.387 296 S HA -0.076 4.394 4.470 0.000 0.000 0.226 296 S C 2.038 176.679 174.600 0.067 0.000 1.026 296 S CA 1.045 59.311 58.200 0.110 0.000 0.972 296 S CB -0.249 63.059 63.200 0.180 0.000 0.814 296 S HN 0.593 nan 8.310 nan 0.000 0.477 297 R N 1.144 121.655 120.500 0.017 0.000 2.092 297 R HA 0.043 4.383 4.340 0.000 0.000 0.231 297 R C 2.319 178.616 176.300 -0.006 0.000 1.119 297 R CA 0.776 56.879 56.100 0.004 0.000 0.970 297 R CB -0.138 30.151 30.300 -0.018 0.000 0.864 297 R HN 0.109 nan 8.270 nan 0.000 0.440 298 K N 1.070 121.456 120.400 -0.023 0.000 2.002 298 K HA -0.054 4.267 4.320 0.000 0.000 0.209 298 K C 2.002 178.552 176.600 -0.084 0.000 1.048 298 K CA 1.661 57.912 56.287 -0.061 0.000 0.930 298 K CB -0.383 32.067 32.500 -0.083 0.000 0.714 298 K HN 0.125 nan 8.250 nan 0.000 0.438 299 A N 1.516 124.295 122.820 -0.068 0.000 1.892 299 A HA -0.176 4.145 4.320 0.000 0.000 0.218 299 A C 2.442 179.965 177.584 -0.102 0.000 1.188 299 A CA 1.672 53.656 52.037 -0.088 0.000 0.631 299 A CB -0.739 18.253 19.000 -0.013 0.000 0.822 299 A HN 0.318 nan 8.150 nan 0.000 0.447 300 L N -1.028 120.184 121.223 -0.018 0.000 2.083 300 L HA -0.200 4.141 4.340 0.000 0.000 0.209 300 L C 2.678 179.540 176.870 -0.013 0.000 1.083 300 L CA 1.774 56.630 54.840 0.027 0.000 0.752 300 L CB -0.494 41.653 42.059 0.147 0.000 0.899 300 L HN 0.629 nan 8.230 nan 0.000 0.433 301 E N 0.473 120.659 120.200 -0.023 0.000 2.110 301 E HA -0.235 4.115 4.350 0.000 0.000 0.193 301 E C 2.330 178.884 176.600 -0.075 0.000 0.988 301 E CA 1.099 57.480 56.400 -0.032 0.000 0.804 301 E CB 0.127 29.806 29.700 -0.035 0.000 0.745 301 E HN 0.380 nan 8.360 nan 0.000 0.458 302 R N -0.275 120.150 120.500 -0.124 0.000 2.090 302 R HA -0.006 4.335 4.340 0.000 0.000 0.228 302 R C 2.246 178.424 176.300 -0.202 0.000 1.110 302 R CA 0.998 57.004 56.100 -0.157 0.000 0.973 302 R CB -0.114 30.067 30.300 -0.198 0.000 0.869 302 R HN 0.129 nan 8.270 nan 0.000 0.440 303 A N 0.117 122.752 122.820 -0.309 0.000 2.167 303 A HA 0.137 4.457 4.320 0.000 0.000 0.214 303 A C 1.452 178.802 177.584 -0.391 0.000 1.151 303 A CA 0.847 52.541 52.037 -0.572 0.000 0.735 303 A CB -0.267 18.020 19.000 -1.188 0.000 0.802 303 A HN 0.451 nan 8.150 nan 0.000 0.467 304 G N -2.594 106.132 108.800 -0.122 0.000 2.179 304 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 304 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 304 G C -0.271 174.799 174.900 0.283 0.000 1.010 304 G CA 0.398 45.536 45.100 0.064 0.000 0.736 304 G HN 0.375 nan 8.290 nan 0.000 0.513 305 W N 0.447 121.761 121.300 0.024 0.000 2.512 305 W HA 0.679 5.340 4.660 0.000 0.000 0.335 305 W C 0.691 177.232 176.519 0.036 0.000 1.088 305 W CA -1.696 55.669 57.345 0.033 0.000 1.236 305 W CB 0.864 30.350 29.460 0.044 0.000 1.307 305 W HN -0.001 nan 8.180 nan 0.000 0.567 306 K N 2.038 122.582 120.400 0.239 0.000 2.098 306 K HA 0.292 4.612 4.320 0.000 0.000 0.257 306 K C 1.208 177.909 176.600 0.168 0.000 0.999 306 K CA -0.660 55.718 56.287 0.152 0.000 0.924 306 K CB 1.365 33.917 32.500 0.086 0.000 1.028 306 K HN 0.319 nan 8.250 nan 0.000 0.466 307 I N 1.061 121.720 120.570 0.149 0.000 2.361 307 I HA -0.203 3.968 4.170 0.000 0.000 0.251 307 I C 2.037 178.259 176.117 0.175 0.000 1.133 307 I CA 1.484 62.899 61.300 0.191 0.000 1.413 307 I CB -0.302 37.779 38.000 0.137 0.000 1.073 307 I HN 0.887 nan 8.210 nan 0.000 0.424 308 G N -0.130 108.734 108.800 0.106 0.000 2.598 308 G HA2 -0.154 3.807 3.960 0.000 0.000 0.215 308 G HA3 -0.154 3.807 3.960 0.000 0.000 0.215 308 G C 1.091 175.999 174.900 0.012 0.000 1.131 308 G CA 0.348 45.489 45.100 0.068 0.000 0.785 308 G HN 0.286 nan 8.290 nan 0.000 0.539 309 D N 0.282 120.672 120.400 -0.018 0.000 2.277 309 D HA 0.029 4.669 4.640 0.000 0.000 0.208 309 D C 1.281 177.460 176.300 -0.201 0.000 0.962 309 D CA 0.034 53.943 54.000 -0.151 0.000 0.865 309 D CB 0.115 40.751 40.800 -0.273 0.000 0.939 309 D HN 0.239 nan 8.370 nan 0.000 0.510 310 L N 1.718 122.898 121.223 -0.071 0.000 2.499 310 L HA 0.009 4.350 4.340 0.000 0.000 0.273 310 L C 1.238 178.064 176.870 -0.074 0.000 1.195 310 L CA 0.078 54.885 54.840 -0.055 0.000 0.882 310 L CB 0.773 42.879 42.059 0.078 0.000 1.133 310 L HN -0.153 nan 8.230 nan 0.000 0.483 311 D N 2.439 122.778 120.400 -0.101 0.000 2.338 311 D HA 0.169 4.809 4.640 0.000 0.000 0.208 311 D C -0.025 176.227 176.300 -0.079 0.000 0.997 311 D CA 0.670 54.619 54.000 -0.085 0.000 0.880 311 D CB 0.928 41.673 40.800 -0.092 0.000 0.980 311 D HN 0.157 nan 8.370 nan 0.000 0.509 312 L N 0.213 121.384 121.223 -0.085 0.000 2.518 312 L HA 0.414 4.754 4.340 0.000 0.000 0.257 312 L C -1.716 175.067 176.870 -0.146 0.000 0.980 312 L CA -0.786 53.992 54.840 -0.104 0.000 0.837 312 L CB 2.647 44.667 42.059 -0.066 0.000 1.410 312 L HN -0.335 nan 8.230 nan 0.000 0.410 313 V N 2.398 122.180 119.914 -0.219 0.000 2.851 313 V HA 0.553 4.674 4.120 0.000 0.000 0.307 313 V C -1.187 174.771 176.094 -0.227 0.000 1.129 313 V CA -0.680 61.425 62.300 -0.326 0.000 0.932 313 V CB 2.158 33.513 31.823 -0.781 0.000 1.024 313 V HN 0.653 nan 8.190 nan 0.000 0.426 314 E N 3.138 123.252 120.200 -0.144 0.000 2.149 314 E HA 0.607 4.957 4.350 0.000 0.000 0.255 314 E C -0.472 176.101 176.600 -0.044 0.000 0.888 314 E CA -0.293 56.065 56.400 -0.070 0.000 0.742 314 E CB 1.959 31.652 29.700 -0.012 0.000 1.164 314 E HN 0.777 nan 8.360 nan 0.000 0.422 315 A N 4.157 126.961 122.820 -0.028 0.000 2.316 315 A HA 0.253 4.573 4.320 0.000 0.000 0.324 315 A C 0.199 177.820 177.584 0.063 0.000 1.375 315 A CA -0.764 51.313 52.037 0.066 0.000 0.882 315 A CB 0.031 19.134 19.000 0.172 0.000 1.152 315 A HN 0.445 nan 8.150 nan 0.000 0.512 316 N N 2.079 120.794 118.700 0.026 0.000 2.359 316 N HA -0.044 4.696 4.740 0.000 0.000 0.261 316 N C -0.096 175.386 175.510 -0.046 0.000 1.267 316 N CA 0.749 53.773 53.050 -0.043 0.000 0.864 316 N CB 0.360 38.787 38.487 -0.099 0.000 1.063 316 N HN 0.622 nan 8.380 nan 0.000 0.474 317 E N 2.948 123.117 120.200 -0.052 0.000 2.028 317 E HA 0.188 4.538 4.350 0.000 0.000 0.275 317 E C 0.559 177.071 176.600 -0.147 0.000 1.171 317 E CA -0.432 55.974 56.400 0.010 0.000 1.186 317 E CB 0.172 29.968 29.700 0.159 0.000 1.256 317 E HN 0.680 nan 8.360 nan 0.000 0.474 318 A N 2.643 125.324 122.820 -0.231 0.000 1.877 318 A HA -0.075 4.245 4.320 0.000 0.000 0.216 318 A C 0.353 177.497 177.584 -0.732 0.000 1.186 318 A CA 1.216 52.984 52.037 -0.448 0.000 0.620 318 A CB 0.034 18.867 19.000 -0.279 0.000 0.822 318 A HN 0.401 nan 8.150 nan 0.000 0.443 319 F N -4.323 115.646 119.950 0.031 0.000 2.601 319 F HA 0.599 5.126 4.527 0.000 0.000 0.309 319 F C 1.061 176.851 175.800 -0.018 0.000 1.089 319 F CA -0.546 57.473 58.000 0.032 0.000 0.940 319 F CB 1.481 40.480 39.000 -0.002 0.000 1.273 319 F HN 0.068 nan 8.300 nan 0.000 0.450 320 A N 1.612 124.553 122.820 0.202 0.000 1.892 320 A HA -0.076 4.244 4.320 0.000 0.000 0.218 320 A C 2.242 179.706 177.584 -0.199 0.000 1.188 320 A CA 2.403 54.440 52.037 -0.001 0.000 0.631 320 A CB -1.169 17.934 19.000 0.172 0.000 0.822 320 A HN 0.948 nan 8.150 nan 0.000 0.447 321 A N 0.175 122.969 122.820 -0.043 0.000 1.873 321 A HA -0.265 4.056 4.320 0.000 0.000 0.218 321 A C 2.170 179.652 177.584 -0.170 0.000 1.193 321 A CA 2.433 54.412 52.037 -0.097 0.000 0.629 321 A CB -0.741 18.223 19.000 -0.060 0.000 0.826 321 A HN 0.761 nan 8.150 nan 0.000 0.447 322 Q N -0.239 119.507 119.800 -0.090 0.000 2.083 322 Q HA 0.198 4.539 4.340 0.000 0.000 0.198 322 Q C 1.936 177.806 176.000 -0.216 0.000 0.969 322 Q CA 1.998 57.724 55.803 -0.128 0.000 0.838 322 Q CB -0.992 27.762 28.738 0.026 0.000 0.900 322 Q HN 0.472 nan 8.270 nan 0.000 0.436 323 A N 0.659 123.348 122.820 -0.220 0.000 1.883 323 A HA -0.198 4.122 4.320 0.000 0.000 0.217 323 A C 2.371 179.720 177.584 -0.391 0.000 1.186 323 A CA 1.542 53.417 52.037 -0.271 0.000 0.624 323 A CB -1.261 17.540 19.000 -0.330 0.000 0.822 323 A HN 0.628 nan 8.150 nan 0.000 0.444 324 C N -1.126 117.833 119.300 -0.568 0.000 2.432 324 C HA 0.052 4.512 4.460 0.000 0.000 0.277 324 C C 3.340 178.092 174.990 -0.396 0.000 1.249 324 C CA 0.765 59.519 59.018 -0.441 0.000 1.725 324 C CB -1.417 26.094 27.740 -0.382 0.000 2.028 324 C HN 0.713 nan 8.230 nan 0.000 0.477 325 A N 0.279 122.761 122.820 -0.564 0.000 1.908 325 A HA -0.124 4.197 4.320 0.000 0.000 0.218 325 A C 2.299 179.316 177.584 -0.944 0.000 1.181 325 A CA 2.269 53.645 52.037 -1.102 0.000 0.627 325 A CB -0.802 17.322 19.000 -1.461 0.000 0.818 325 A HN 0.372 nan 8.150 nan 0.000 0.445 326 V N 0.844 120.441 119.914 -0.529 0.000 2.261 326 V HA -0.276 3.844 4.120 0.000 0.000 0.246 326 V C 2.327 178.244 176.094 -0.296 0.000 1.047 326 V CA 2.276 64.378 62.300 -0.330 0.000 1.015 326 V CB -1.047 30.703 31.823 -0.121 0.000 0.642 326 V HN 0.560 nan 8.190 nan 0.000 0.446 327 N N 0.086 118.705 118.700 -0.135 0.000 2.149 327 N HA -0.195 4.546 4.740 0.000 0.000 0.188 327 N C 1.792 177.219 175.510 -0.139 0.000 1.019 327 N CA 1.491 54.542 53.050 0.002 0.000 0.857 327 N CB -0.357 38.241 38.487 0.184 0.000 0.997 327 N HN 0.484 nan 8.380 nan 0.000 0.426 328 K N 0.617 120.910 120.400 -0.178 0.000 2.025 328 K HA -0.103 4.217 4.320 0.000 0.000 0.207 328 K C 1.682 178.253 176.600 -0.047 0.000 1.049 328 K CA 1.262 57.498 56.287 -0.085 0.000 0.933 328 K CB -0.055 32.409 32.500 -0.060 0.000 0.714 328 K HN 0.158 nan 8.250 nan 0.000 0.438 329 D N 0.348 120.668 120.400 -0.134 0.000 2.077 329 D HA -0.151 4.489 4.640 0.000 0.000 0.196 329 D C 1.938 178.149 176.300 -0.148 0.000 0.986 329 D CA 1.177 55.178 54.000 0.002 0.000 0.829 329 D CB 0.078 40.902 40.800 0.041 0.000 0.983 329 D HN 0.194 nan 8.370 nan 0.000 0.453 330 L N 0.120 121.118 121.223 -0.375 0.000 2.201 330 L HA -0.020 4.321 4.340 0.000 0.000 0.212 330 L C 1.899 178.499 176.870 -0.450 0.000 1.105 330 L CA 0.889 55.387 54.840 -0.571 0.000 0.775 330 L CB -0.543 40.769 42.059 -1.246 0.000 0.913 330 L HN 0.308 nan 8.230 nan 0.000 0.440 331 G N -0.261 108.334 108.800 -0.342 0.000 2.187 331 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 331 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 331 G C -0.041 174.878 174.900 0.031 0.000 1.000 331 G CA 0.329 45.368 45.100 -0.102 0.000 0.718 331 G HN 0.426 nan 8.290 nan 0.000 0.519 332 W N 0.144 121.462 121.300 0.030 0.000 2.112 332 W HA 0.587 5.247 4.660 0.000 0.000 0.349 332 W C 0.155 176.691 176.519 0.028 0.000 1.289 332 W CA -2.332 55.031 57.345 0.030 0.000 1.256 332 W CB 0.226 29.706 29.460 0.034 0.000 1.148 332 W HN 0.104 nan 8.180 nan 0.000 0.590 333 D N 3.650 124.223 120.400 0.288 0.000 2.426 333 D HA -0.013 4.627 4.640 0.000 0.000 0.261 333 D C -0.930 175.451 176.300 0.134 0.000 1.245 333 D CA -1.546 52.549 54.000 0.159 0.000 0.917 333 D CB 1.041 41.891 40.800 0.082 0.000 1.123 333 D HN 0.153 nan 8.370 nan 0.000 0.508 334 P HA -0.146 nan 4.420 nan 0.000 0.222 334 P C 1.130 178.456 177.300 0.044 0.000 1.147 334 P CA 0.729 63.907 63.100 0.130 0.000 0.790 334 P CB 0.045 31.837 31.700 0.153 0.000 0.780 335 S N 0.414 116.130 115.700 0.027 0.000 2.481 335 S HA -0.087 4.384 4.470 0.000 0.000 0.231 335 S C 1.834 176.413 174.600 -0.035 0.000 0.996 335 S CA 0.622 58.820 58.200 -0.004 0.000 0.942 335 S CB -1.429 61.772 63.200 0.001 0.000 0.768 335 S HN 0.373 nan 8.310 nan 0.000 0.520 336 I N -0.738 119.798 120.570 -0.056 0.000 3.861 336 I HA 0.426 4.596 4.170 0.000 0.000 0.329 336 I C -0.645 175.372 176.117 -0.168 0.000 1.321 336 I CA -0.451 60.790 61.300 -0.098 0.000 1.126 336 I CB 0.220 38.163 38.000 -0.096 0.000 1.018 336 I HN -0.015 nan 8.210 nan 0.000 0.407 337 V N 2.780 122.597 119.914 -0.162 0.000 2.398 337 V HA 0.346 4.466 4.120 0.000 0.000 0.286 337 V C -0.015 176.021 176.094 -0.096 0.000 1.026 337 V CA -0.592 61.585 62.300 -0.204 0.000 0.868 337 V CB 0.917 32.610 31.823 -0.217 0.000 0.982 337 V HN 0.521 nan 8.190 nan 0.000 0.443 338 N N 2.661 121.310 118.700 -0.085 0.000 2.725 338 N HA -0.155 4.585 4.740 0.000 0.000 0.251 338 N C 0.977 176.463 175.510 -0.040 0.000 1.031 338 N CA 0.863 53.890 53.050 -0.039 0.000 0.720 338 N CB -1.153 37.322 38.487 -0.021 0.000 0.930 338 N HN 0.474 nan 8.380 nan 0.000 0.543 339 V N -0.168 119.719 119.914 -0.045 0.000 2.317 339 V HA -0.259 3.862 4.120 0.000 0.000 0.251 339 V C 1.479 177.548 176.094 -0.042 0.000 1.065 339 V CA 2.002 64.272 62.300 -0.049 0.000 1.049 339 V CB -0.132 31.659 31.823 -0.053 0.000 0.651 339 V HN 0.529 nan 8.190 nan 0.000 0.450 340 N N 0.270 118.967 118.700 -0.005 0.000 2.378 340 N HA 0.346 5.086 4.740 0.000 0.000 0.243 340 N C 0.604 176.207 175.510 0.155 0.000 1.137 340 N CA 0.899 53.963 53.050 0.023 0.000 0.862 340 N CB 0.478 38.951 38.487 -0.024 0.000 1.116 340 N HN 0.561 nan 8.380 nan 0.000 0.499 341 G N -0.958 107.868 108.800 0.043 0.000 2.828 341 G HA2 0.007 3.967 3.960 0.000 0.000 0.463 341 G HA3 0.007 3.967 3.960 0.000 0.000 0.463 341 G C -0.021 174.889 174.900 0.016 0.000 1.394 341 G CA -0.510 44.594 45.100 0.007 0.000 0.862 341 G HN 0.530 nan 8.290 nan 0.000 0.540 342 G N -2.329 106.456 108.800 -0.025 0.000 3.243 342 G HA2 0.822 4.782 3.960 0.000 0.000 0.248 342 G HA3 0.822 4.782 3.960 0.000 0.000 0.248 342 G C 1.144 176.036 174.900 -0.013 0.000 1.267 342 G CA 1.031 46.125 45.100 -0.011 0.000 0.906 342 G HN 1.989 nan 8.290 nan 0.000 0.592 343 A N -0.782 122.025 122.820 -0.022 0.000 2.014 343 A HA 0.143 4.463 4.320 0.000 0.000 0.218 343 A C 2.281 179.901 177.584 0.060 0.000 1.163 343 A CA 1.060 53.081 52.037 -0.027 0.000 0.652 343 A CB -0.542 18.352 19.000 -0.176 0.000 0.808 343 A HN 0.485 nan 8.150 nan 0.000 0.449 344 I N -0.448 120.158 120.570 0.060 0.000 2.208 344 I HA -0.320 3.851 4.170 0.000 0.000 0.245 344 I C 2.817 178.983 176.117 0.082 0.000 1.097 344 I CA 1.338 62.699 61.300 0.102 0.000 1.363 344 I CB -0.195 37.861 38.000 0.094 0.000 1.051 344 I HN 0.394 nan 8.210 nan 0.000 0.413 345 A N 0.391 123.218 122.820 0.012 0.000 1.901 345 A HA 0.089 4.410 4.320 0.000 0.000 0.210 345 A C 2.168 179.764 177.584 0.019 0.000 1.208 345 A CA 0.595 52.591 52.037 -0.068 0.000 0.644 345 A CB -0.463 18.488 19.000 -0.082 0.000 0.863 345 A HN 0.287 nan 8.150 nan 0.000 0.454 346 I N -0.697 119.902 120.570 0.050 0.000 2.617 346 I HA 0.201 4.371 4.170 0.000 0.000 0.256 346 I C 1.250 177.463 176.117 0.160 0.000 1.167 346 I CA 0.998 62.314 61.300 0.027 0.000 1.469 346 I CB -0.251 37.686 38.000 -0.106 0.000 1.098 346 I HN 0.505 nan 8.210 nan 0.000 0.436 347 G N 0.332 109.270 108.800 0.230 0.000 2.570 347 G HA2 -0.169 3.792 3.960 0.000 0.000 0.686 347 G HA3 -0.169 3.792 3.960 0.000 0.000 0.686 347 G C -1.012 173.921 174.900 0.055 0.000 1.257 347 G CA -0.828 44.323 45.100 0.085 0.000 0.846 347 G HN 0.277 nan 8.290 nan 0.000 0.627 348 H N 1.623 120.619 119.070 -0.124 0.000 2.541 348 H HA 0.540 5.096 4.556 0.001 0.000 0.246 348 H C -2.307 172.961 175.328 -0.099 0.000 1.341 348 H CA -2.209 53.779 56.048 -0.100 0.000 1.469 348 H CB 1.402 31.094 29.762 -0.117 0.000 1.472 348 H HN 0.410 nan 8.280 nan 0.000 0.503 349 P HA 0.100 nan 4.420 nan 0.000 0.274 349 P C 1.291 178.545 177.300 -0.076 0.000 1.470 349 P CA -0.118 62.956 63.100 -0.043 0.000 1.001 349 P CB 0.436 32.134 31.700 -0.003 0.000 1.332 350 I N 2.569 122.999 120.570 -0.234 0.000 2.093 350 I HA -0.343 3.827 4.170 0.000 0.000 0.239 350 I C 2.529 178.596 176.117 -0.083 0.000 1.026 350 I CA 2.413 63.540 61.300 -0.289 0.000 1.295 350 I CB -1.342 36.500 38.000 -0.263 0.000 1.007 350 I HN 0.328 nan 8.210 nan 0.000 0.401 351 G N -0.302 108.459 108.800 -0.065 0.000 2.432 351 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 351 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 351 G C 1.718 176.605 174.900 -0.022 0.000 1.135 351 G CA 0.830 45.908 45.100 -0.037 0.000 0.767 351 G HN 0.567 nan 8.290 nan 0.000 0.550 352 A N 0.190 123.000 122.820 -0.016 0.000 2.030 352 A HA 0.270 4.591 4.320 0.000 0.000 0.215 352 A C 2.564 180.162 177.584 0.023 0.000 1.164 352 A CA 1.553 53.585 52.037 -0.008 0.000 0.697 352 A CB -0.339 18.650 19.000 -0.018 0.000 0.827 352 A HN 0.235 nan 8.150 nan 0.000 0.457 353 S N -0.007 115.734 115.700 0.069 0.000 2.380 353 S HA -0.168 4.303 4.470 0.000 0.000 0.229 353 S C 2.013 176.644 174.600 0.051 0.000 1.043 353 S CA 1.492 59.749 58.200 0.095 0.000 1.038 353 S CB -0.534 62.802 63.200 0.227 0.000 0.872 353 S HN 0.775 nan 8.310 nan 0.000 0.456 354 G N 0.532 109.361 108.800 0.049 0.000 2.422 354 G HA2 -0.015 3.945 3.960 0.000 0.000 0.218 354 G HA3 -0.015 3.945 3.960 0.000 0.000 0.218 354 G C 1.443 176.355 174.900 0.019 0.000 1.146 354 G CA 0.889 46.009 45.100 0.033 0.000 0.769 354 G HN 0.596 nan 8.290 nan 0.000 0.547 355 A N -0.001 122.824 122.820 0.008 0.000 2.021 355 A HA 0.203 4.523 4.320 0.000 0.000 0.216 355 A C 2.335 179.936 177.584 0.027 0.000 1.163 355 A CA 1.159 53.200 52.037 0.007 0.000 0.676 355 A CB -0.280 18.712 19.000 -0.012 0.000 0.818 355 A HN 0.204 nan 8.150 nan 0.000 0.453 356 R N 0.926 121.441 120.500 0.025 0.000 2.073 356 R HA -0.142 4.198 4.340 0.000 0.000 0.234 356 R C 2.000 178.325 176.300 0.041 0.000 1.134 356 R CA 2.112 58.229 56.100 0.028 0.000 0.952 356 R CB -0.704 29.606 30.300 0.017 0.000 0.850 356 R HN 0.740 nan 8.270 nan 0.000 0.433 357 I N -1.891 118.700 120.570 0.034 0.000 2.546 357 I HA -0.120 4.050 4.170 0.000 0.000 0.255 357 I C 2.320 178.470 176.117 0.056 0.000 1.163 357 I CA 0.849 62.173 61.300 0.040 0.000 1.457 357 I CB -0.323 37.689 38.000 0.020 0.000 1.092 357 I HN 0.047 nan 8.210 nan 0.000 0.434 358 L N 1.522 122.776 121.223 0.052 0.000 2.017 358 L HA -0.213 4.127 4.340 0.000 0.000 0.208 358 L C 2.463 179.383 176.870 0.083 0.000 1.073 358 L CA 1.895 56.767 54.840 0.053 0.000 0.745 358 L CB -0.659 41.422 42.059 0.036 0.000 0.894 358 L HN 0.444 nan 8.230 nan 0.000 0.432 359 N N -0.884 117.889 118.700 0.122 0.000 2.036 359 N HA -0.206 4.534 4.740 0.000 0.000 0.195 359 N C 1.545 177.231 175.510 0.294 0.000 1.037 359 N CA 2.277 55.470 53.050 0.238 0.000 0.855 359 N CB -0.184 38.446 38.487 0.238 0.000 1.033 359 N HN 0.390 nan 8.380 nan 0.000 0.423 360 T N 2.931 117.611 114.554 0.211 0.000 2.699 360 T HA -0.130 4.220 4.350 0.000 0.000 0.268 360 T C 1.930 176.728 174.700 0.164 0.000 1.036 360 T CA 0.574 62.805 62.100 0.219 0.000 1.147 360 T CB -0.301 68.679 68.868 0.186 0.000 0.862 360 T HN 0.207 nan 8.240 nan 0.000 0.446 361 L N 0.568 121.854 121.223 0.105 0.000 1.989 361 L HA -0.084 4.257 4.340 0.000 0.000 0.211 361 L C 2.371 179.267 176.870 0.044 0.000 1.071 361 L CA 1.784 56.657 54.840 0.056 0.000 0.749 361 L CB -0.567 41.513 42.059 0.036 0.000 0.890 361 L HN 0.336 nan 8.230 nan 0.000 0.431 362 L N -1.206 120.035 121.223 0.030 0.000 1.994 362 L HA -0.261 4.079 4.340 0.000 0.000 0.208 362 L C 2.524 179.319 176.870 -0.126 0.000 1.071 362 L CA 1.439 56.226 54.840 -0.088 0.000 0.745 362 L CB -0.676 41.264 42.059 -0.199 0.000 0.892 362 L HN 0.132 nan 8.230 nan 0.000 0.431 363 F N 0.045 120.010 119.950 0.026 0.000 2.325 363 F HA -0.162 4.365 4.527 0.000 0.000 0.299 363 F C 2.564 178.364 175.800 0.001 0.000 1.090 363 F CA 1.160 59.172 58.000 0.019 0.000 1.392 363 F CB -0.191 38.830 39.000 0.035 0.000 1.053 363 F HN 0.090 nan 8.300 nan 0.000 0.521 364 E N 0.386 120.675 120.200 0.148 0.000 2.072 364 E HA -0.166 4.185 4.350 0.000 0.000 0.190 364 E C 2.183 178.795 176.600 0.021 0.000 0.982 364 E CA 1.289 57.724 56.400 0.060 0.000 0.803 364 E CB -0.280 29.439 29.700 0.033 0.000 0.755 364 E HN 0.309 nan 8.360 nan 0.000 0.453 365 M N 0.212 119.816 119.600 0.006 0.000 2.106 365 M HA -0.223 4.257 4.480 0.000 0.000 0.259 365 M C 2.373 178.660 176.300 -0.021 0.000 1.068 365 M CA 1.901 57.192 55.300 -0.016 0.000 1.100 365 M CB -0.256 32.331 32.600 -0.023 0.000 1.351 365 M HN 0.033 nan 8.290 nan 0.000 0.404 366 K N 0.728 121.112 120.400 -0.027 0.000 2.057 366 K HA -0.193 4.127 4.320 0.000 0.000 0.206 366 K C 2.038 178.641 176.600 0.006 0.000 1.050 366 K CA 1.571 57.844 56.287 -0.023 0.000 0.935 366 K CB -0.056 32.416 32.500 -0.048 0.000 0.715 366 K HN 0.365 nan 8.250 nan 0.000 0.439 367 R N 0.732 121.248 120.500 0.026 0.000 2.153 367 R HA -0.072 4.269 4.340 0.000 0.000 0.218 367 R C 1.909 178.209 176.300 -0.000 0.000 1.072 367 R CA 1.294 57.407 56.100 0.022 0.000 0.990 367 R CB -0.200 30.119 30.300 0.032 0.000 0.889 367 R HN 0.206 nan 8.270 nan 0.000 0.452 368 R N -0.612 119.883 120.500 -0.008 0.000 2.308 368 R HA 0.289 4.630 4.340 0.000 0.000 0.202 368 R C 0.685 176.974 176.300 -0.019 0.000 0.898 368 R CA 0.430 56.519 56.100 -0.018 0.000 1.046 368 R CB 0.312 30.598 30.300 -0.025 0.000 1.026 368 R HN 0.242 nan 8.270 nan 0.000 0.512 369 G N 0.838 109.627 108.800 -0.018 0.000 2.182 369 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 369 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 369 G C 0.187 175.070 174.900 -0.028 0.000 1.042 369 G CA -0.011 45.077 45.100 -0.021 0.000 0.775 369 G HN 0.676 nan 8.290 nan 0.000 0.501 370 A N -0.689 122.112 122.820 -0.031 0.000 2.462 370 A HA 0.712 5.032 4.320 0.000 0.000 0.243 370 A C 1.327 178.886 177.584 -0.041 0.000 1.076 370 A CA 0.918 52.930 52.037 -0.041 0.000 0.773 370 A CB 0.316 19.291 19.000 -0.041 0.000 1.010 370 A HN 0.576 nan 8.150 nan 0.000 0.493 371 R N 1.089 121.551 120.500 -0.062 0.000 2.064 371 R HA 0.073 4.413 4.340 0.000 0.000 0.221 371 R C -0.063 176.197 176.300 -0.066 0.000 1.136 371 R CA 0.910 56.972 56.100 -0.064 0.000 0.980 371 R CB -0.068 30.175 30.300 -0.095 0.000 0.876 371 R HN 0.656 nan 8.270 nan 0.000 0.437 372 K N 0.660 120.970 120.400 -0.149 0.000 2.244 372 K HA 0.477 4.797 4.320 0.000 0.000 0.260 372 K C -0.564 176.016 176.600 -0.034 0.000 0.951 372 K CA -0.497 55.672 56.287 -0.197 0.000 0.826 372 K CB 2.182 34.248 32.500 -0.723 0.000 1.108 372 K HN 0.170 nan 8.250 nan 0.000 0.433 373 G N 2.005 110.892 108.800 0.145 0.000 2.619 373 G HA2 0.687 4.648 3.960 0.000 0.000 0.296 373 G HA3 0.687 4.648 3.960 0.000 0.000 0.296 373 G C -1.891 173.128 174.900 0.198 0.000 1.334 373 G CA -0.674 44.495 45.100 0.114 0.000 0.934 373 G HN 0.507 nan 8.290 nan 0.000 0.476 374 L N 0.619 121.904 121.223 0.103 0.000 2.431 374 L HA 0.878 5.218 4.340 0.000 0.000 0.266 374 L C -0.391 176.506 176.870 0.046 0.000 0.978 374 L CA -0.842 54.068 54.840 0.116 0.000 0.822 374 L CB 2.066 44.227 42.059 0.170 0.000 1.310 374 L HN 0.838 nan 8.230 nan 0.000 0.409 375 A N 2.579 125.444 122.820 0.076 0.000 2.350 375 A HA 0.851 5.171 4.320 0.000 0.000 0.324 375 A C -0.682 176.963 177.584 0.100 0.000 1.118 375 A CA -0.403 51.672 52.037 0.063 0.000 0.783 375 A CB 1.934 20.968 19.000 0.057 0.000 1.236 375 A HN 0.671 nan 8.150 nan 0.000 0.457 376 T N 0.912 115.526 114.554 0.099 0.000 2.942 376 T HA 0.603 4.953 4.350 0.000 0.000 0.327 376 T C -1.973 172.786 174.700 0.098 0.000 1.360 376 T CA -0.312 61.864 62.100 0.126 0.000 1.055 376 T CB 0.528 69.511 68.868 0.191 0.000 1.261 376 T HN 0.660 nan 8.240 nan 0.000 0.485 377 L N 3.220 124.499 121.223 0.094 0.000 2.445 377 L HA 0.662 5.002 4.340 0.000 0.000 0.262 377 L C 0.428 177.349 176.870 0.085 0.000 0.974 377 L CA -0.903 53.980 54.840 0.072 0.000 0.822 377 L CB 1.633 43.732 42.059 0.067 0.000 1.339 377 L HN 0.970 nan 8.230 nan 0.000 0.409 378 C N 0.902 120.248 119.300 0.077 0.000 2.595 378 C HA 0.806 5.267 4.460 0.000 0.000 0.384 378 C C 0.128 175.183 174.990 0.107 0.000 1.289 378 C CA -0.839 58.234 59.018 0.091 0.000 2.372 378 C CB -0.315 27.481 27.740 0.092 0.000 2.593 378 C HN 0.659 nan 8.230 nan 0.000 0.639 379 I N 1.959 122.594 120.570 0.109 0.000 2.534 379 I HA 0.478 4.648 4.170 0.000 0.000 0.288 379 I C 0.981 177.166 176.117 0.113 0.000 1.077 379 I CA -0.239 61.125 61.300 0.107 0.000 1.051 379 I CB 1.598 39.658 38.000 0.099 0.000 1.234 379 I HN 1.065 nan 8.210 nan 0.000 0.425 380 G N 2.898 111.761 108.800 0.106 0.000 2.559 380 G HA2 0.353 4.313 3.960 0.000 0.000 0.235 380 G HA3 0.353 4.313 3.960 0.000 0.000 0.235 380 G C 0.986 175.968 174.900 0.137 0.000 1.266 380 G CA 0.508 45.675 45.100 0.112 0.000 0.847 380 G HN 1.251 nan 8.290 nan 0.000 0.583 381 G N -0.702 108.211 108.800 0.188 0.000 2.153 381 G HA2 0.257 4.217 3.960 0.000 0.000 0.252 381 G HA3 0.257 4.217 3.960 0.000 0.000 0.252 381 G C 1.168 176.200 174.900 0.219 0.000 0.994 381 G CA 0.913 46.195 45.100 0.304 0.000 0.698 381 G HN 2.732 nan 8.290 nan 0.000 0.521 382 G N -1.569 107.328 108.800 0.162 0.000 2.623 382 G HA2 0.092 4.053 3.960 0.000 0.000 0.281 382 G HA3 0.092 4.053 3.960 0.000 0.000 0.281 382 G C -0.093 174.864 174.900 0.095 0.000 1.087 382 G CA 0.937 46.107 45.100 0.116 0.000 1.244 382 G HN 1.283 nan 8.290 nan 0.000 0.544 383 M N -0.773 118.886 119.600 0.099 0.000 2.721 383 M HA 0.722 5.202 4.480 0.000 0.000 0.271 383 M C 0.256 176.611 176.300 0.092 0.000 1.259 383 M CA -0.256 55.098 55.300 0.090 0.000 0.835 383 M CB 2.538 35.197 32.600 0.097 0.000 1.689 383 M HN 0.923 nan 8.290 nan 0.000 0.470 384 G N 0.165 109.020 108.800 0.092 0.000 2.704 384 G HA2 0.689 4.649 3.960 0.000 0.000 0.293 384 G HA3 0.689 4.649 3.960 0.000 0.000 0.293 384 G C -2.417 172.553 174.900 0.117 0.000 1.421 384 G CA -0.564 44.594 45.100 0.097 0.000 0.870 384 G HN 0.595 nan 8.290 nan 0.000 0.492 385 V N -0.318 119.674 119.914 0.130 0.000 2.925 385 V HA 0.950 5.071 4.120 0.000 0.000 0.311 385 V C -0.705 175.487 176.094 0.164 0.000 1.104 385 V CA 0.032 62.435 62.300 0.171 0.000 0.954 385 V CB 1.797 33.726 31.823 0.176 0.000 1.022 385 V HN 1.993 nan 8.190 nan 0.000 0.427 386 A N 6.512 129.450 122.820 0.197 0.000 2.574 386 A HA 0.910 5.230 4.320 0.000 0.000 0.297 386 A C -1.217 176.488 177.584 0.203 0.000 1.062 386 A CA -0.550 51.592 52.037 0.174 0.000 0.686 386 A CB 2.069 21.159 19.000 0.151 0.000 1.285 386 A HN 1.275 nan 8.150 nan 0.000 0.403 387 M N 1.636 121.335 119.600 0.164 0.000 2.324 387 M HA 0.502 4.982 4.480 0.000 0.000 0.288 387 M C -1.803 174.556 176.300 0.100 0.000 1.097 387 M CA -0.264 55.129 55.300 0.155 0.000 0.928 387 M CB 1.571 34.256 32.600 0.142 0.000 1.648 387 M HN 0.726 nan 8.290 nan 0.000 0.460 388 C N 5.319 124.639 119.300 0.033 0.000 2.330 388 C HA 0.667 5.127 4.460 0.000 0.000 0.344 388 C C -0.235 174.769 174.990 0.024 0.000 1.273 388 C CA -0.710 58.298 59.018 -0.017 0.000 1.879 388 C CB 0.101 27.610 27.740 -0.385 0.000 2.376 388 C HN 0.595 nan 8.230 nan 0.000 0.534 389 I N 3.008 123.679 120.570 0.168 0.000 2.509 389 I HA 0.484 4.654 4.170 0.000 0.000 0.293 389 I C -0.101 176.203 176.117 0.311 0.000 1.020 389 I CA -0.230 61.169 61.300 0.167 0.000 1.088 389 I CB 1.579 39.641 38.000 0.104 0.000 1.267 389 I HN 0.726 nan 8.210 nan 0.000 0.430 390 E N 3.466 123.821 120.200 0.258 0.000 2.222 390 E HA 0.428 4.779 4.350 0.000 0.000 0.267 390 E C -0.440 176.228 176.600 0.114 0.000 0.884 390 E CA -0.493 56.058 56.400 0.252 0.000 0.764 390 E CB 1.801 31.711 29.700 0.350 0.000 1.169 390 E HN 0.681 nan 8.360 nan 0.000 0.413 391 S N 3.981 119.720 115.700 0.064 0.000 2.585 391 S HA 0.278 4.748 4.470 0.000 0.000 0.273 391 S C 0.291 174.908 174.600 0.028 0.000 1.339 391 S CA -0.612 57.603 58.200 0.024 0.000 1.028 391 S CB 0.501 63.701 63.200 0.000 0.000 0.906 391 S HN 0.492 nan 8.310 nan 0.000 0.528 392 L N 0.000 121.231 121.223 0.014 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.849 54.840 0.015 0.000 0.813 392 L CB 0.000 42.065 42.059 0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502