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_D 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 0.000 174.613 174.600 0.021 0.000 1.055 4 S CA 0.000 58.214 58.200 0.024 0.000 1.107 4 S CB 0.000 63.216 63.200 0.026 0.000 0.593 5 I N 4.346 124.929 120.570 0.021 0.000 2.406 5 I HA 0.582 4.752 4.170 0.000 0.000 0.290 5 I C -0.174 175.950 176.117 0.012 0.000 0.999 5 I CA -0.740 60.569 61.300 0.015 0.000 1.124 5 I CB 1.242 39.249 38.000 0.012 0.000 1.289 5 I HN 0.391 nan 8.210 nan 0.000 0.441 6 V N 4.622 124.539 119.914 0.006 0.000 2.815 6 V HA 0.627 4.747 4.120 0.000 0.000 0.314 6 V C -0.107 175.982 176.094 -0.009 0.000 1.064 6 V CA -0.847 61.454 62.300 0.002 0.000 0.952 6 V CB 2.378 34.202 31.823 0.002 0.000 1.020 6 V HN 0.471 nan 8.190 nan 0.000 0.439 7 I N 3.719 124.279 120.570 -0.016 0.000 2.269 7 I HA 0.379 4.549 4.170 0.000 0.000 0.293 7 I C 1.576 177.672 176.117 -0.036 0.000 1.106 7 I CA 0.086 61.369 61.300 -0.028 0.000 1.248 7 I CB 1.072 39.049 38.000 -0.039 0.000 1.444 7 I HN 0.918 nan 8.210 nan 0.000 0.497 8 A N 4.829 127.635 122.820 -0.024 0.000 1.902 8 A HA -0.063 4.257 4.320 0.000 0.000 0.217 8 A C 1.172 178.740 177.584 -0.028 0.000 1.181 8 A CA 1.671 53.696 52.037 -0.021 0.000 0.623 8 A CB -0.130 18.866 19.000 -0.008 0.000 0.818 8 A HN 0.691 nan 8.150 nan 0.000 0.443 9 S N -3.634 112.054 115.700 -0.021 0.000 2.671 9 S HA 0.803 5.273 4.470 0.000 0.000 0.277 9 S C -0.702 173.904 174.600 0.009 0.000 1.165 9 S CA -0.087 58.109 58.200 -0.006 0.000 0.822 9 S CB 1.339 64.559 63.200 0.034 0.000 1.150 9 S HN 1.788 nan 8.310 nan 0.000 0.479 10 A N -0.185 122.683 122.820 0.080 0.000 2.605 10 A HA 0.993 5.313 4.320 0.000 0.000 0.294 10 A C -0.800 176.961 177.584 0.294 0.000 1.062 10 A CA -0.379 51.745 52.037 0.146 0.000 0.682 10 A CB 0.766 19.833 19.000 0.111 0.000 1.278 10 A HN 2.367 nan 8.150 nan 0.000 0.410 11 A N 0.650 123.591 122.820 0.202 0.000 2.608 11 A HA 0.945 5.265 4.320 0.000 0.000 0.292 11 A C -0.709 176.927 177.584 0.087 0.000 1.066 11 A CA -0.126 51.999 52.037 0.147 0.000 0.676 11 A CB 1.300 20.358 19.000 0.096 0.000 1.277 11 A HN 2.023 nan 8.150 nan 0.000 0.413 12 R N -0.564 119.964 120.500 0.047 0.000 2.764 12 R HA 0.786 5.126 4.340 0.000 0.000 0.270 12 R C -0.282 176.028 176.300 0.017 0.000 1.014 12 R CA -0.056 56.060 56.100 0.026 0.000 0.904 12 R CB 1.101 31.418 30.300 0.029 0.000 1.236 12 R HN 0.962 nan 8.270 nan 0.000 0.466 13 T N -0.783 113.773 114.554 0.003 0.000 2.828 13 T HA 0.536 4.886 4.350 0.000 0.000 0.290 13 T C 0.811 175.549 174.700 0.064 0.000 1.019 13 T CA -0.309 61.809 62.100 0.030 0.000 1.031 13 T CB 0.959 69.777 68.868 -0.083 0.000 1.001 13 T HN 0.776 nan 8.240 nan 0.000 0.531 14 A N 1.195 124.093 122.820 0.130 0.000 2.448 14 A HA 0.480 4.800 4.320 0.000 0.000 0.239 14 A C 0.328 178.002 177.584 0.150 0.000 1.080 14 A CA -0.667 51.428 52.037 0.096 0.000 0.779 14 A CB -0.180 18.880 19.000 0.100 0.000 1.026 14 A HN 0.867 nan 8.150 nan 0.000 0.499 15 V N 1.969 121.910 119.914 0.045 0.000 2.406 15 V HA 0.479 4.599 4.120 0.000 0.000 0.272 15 V C 1.132 177.223 176.094 -0.004 0.000 1.043 15 V CA 0.147 62.480 62.300 0.055 0.000 0.915 15 V CB 0.718 32.543 31.823 0.004 0.000 0.988 15 V HN 1.097 nan 8.190 nan 0.000 0.466 16 G N 3.513 112.299 108.800 -0.024 0.000 2.448 16 G HA2 0.441 4.401 3.960 0.000 0.000 0.285 16 G HA3 0.441 4.401 3.960 0.000 0.000 0.285 16 G C 0.057 174.884 174.900 -0.122 0.000 1.176 16 G CA -0.301 44.643 45.100 -0.260 0.000 0.852 16 G HN 0.651 nan 8.290 nan 0.000 0.530 17 S N -0.295 115.341 115.700 -0.107 0.000 2.614 17 S HA 0.279 4.750 4.470 0.000 0.000 0.265 17 S C -0.179 174.426 174.600 0.008 0.000 1.303 17 S CA -0.375 57.801 58.200 -0.040 0.000 1.000 17 S CB 0.795 64.049 63.200 0.090 0.000 0.935 17 S HN 0.420 nan 8.310 nan 0.000 0.551 18 F N 3.037 122.908 119.950 -0.131 0.000 2.578 18 F HA 0.100 4.627 4.527 -0.000 0.000 0.381 18 F C 1.049 176.827 175.800 -0.037 0.000 1.069 18 F CA -0.359 57.594 58.000 -0.079 0.000 1.231 18 F CB -0.577 38.381 39.000 -0.070 0.000 1.086 18 F HN 0.585 nan 8.300 nan 0.000 0.564 19 N N 2.722 121.104 118.700 -0.531 0.000 2.708 19 N HA -0.207 4.533 4.740 0.000 0.000 0.249 19 N C 0.404 175.811 175.510 -0.171 0.000 1.097 19 N CA 0.932 53.755 53.050 -0.378 0.000 0.710 19 N CB -1.279 36.955 38.487 -0.422 0.000 1.032 19 N HN 0.828 nan 8.380 nan 0.000 0.551 20 G N -0.253 108.469 108.800 -0.131 0.000 3.329 20 G HA2 0.547 4.507 3.960 0.000 0.000 0.180 20 G HA3 0.547 4.507 3.960 0.000 0.000 0.180 20 G C 1.159 175.969 174.900 -0.151 0.000 1.640 20 G CA 0.501 45.530 45.100 -0.118 0.000 1.018 20 G HN 0.291 nan 8.290 nan 0.000 0.581 21 A N -0.649 122.006 122.820 -0.274 0.000 1.940 21 A HA 0.117 4.437 4.320 0.000 0.000 0.219 21 A C 1.398 178.890 177.584 -0.153 0.000 1.176 21 A CA 1.299 53.144 52.037 -0.320 0.000 0.631 21 A CB -0.453 18.188 19.000 -0.598 0.000 0.814 21 A HN 0.338 nan 8.150 nan 0.000 0.446 22 F N -0.630 119.288 119.950 -0.053 0.000 2.837 22 F HA 0.526 5.053 4.527 0.000 0.000 0.298 22 F C 1.831 177.577 175.800 -0.090 0.000 1.161 22 F CA -0.909 57.036 58.000 -0.091 0.000 1.353 22 F CB -1.050 37.846 39.000 -0.173 0.000 0.951 22 F HN 0.213 nan 8.300 nan 0.000 0.508 23 A N 0.468 123.313 122.820 0.041 0.000 1.940 23 A HA -0.172 4.148 4.320 0.000 0.000 0.219 23 A C 1.728 179.300 177.584 -0.019 0.000 1.176 23 A CA 1.666 53.678 52.037 -0.041 0.000 0.631 23 A CB -0.308 18.645 19.000 -0.078 0.000 0.814 23 A HN 0.364 nan 8.150 nan 0.000 0.446 24 N N -0.144 118.569 118.700 0.022 0.000 2.401 24 N HA 0.100 4.840 4.740 0.000 0.000 0.264 24 N C -1.020 174.509 175.510 0.033 0.000 1.238 24 N CA 0.128 53.191 53.050 0.021 0.000 0.889 24 N CB 0.859 39.358 38.487 0.020 0.000 1.196 24 N HN 0.187 nan 8.380 nan 0.000 0.511 25 T N 2.399 116.968 114.554 0.026 0.000 2.770 25 T HA 0.325 4.675 4.350 0.000 0.000 0.297 25 T C -2.510 172.125 174.700 -0.107 0.000 0.997 25 T CA -1.362 60.718 62.100 -0.033 0.000 0.949 25 T CB 1.931 70.740 68.868 -0.100 0.000 0.941 25 T HN -0.035 nan 8.240 nan 0.000 0.457 26 P HA 0.113 nan 4.420 nan 0.000 0.265 26 P C 0.675 177.834 177.300 -0.235 0.000 1.187 26 P CA -0.101 62.926 63.100 -0.120 0.000 0.766 26 P CB 0.506 32.148 31.700 -0.096 0.000 0.820 27 A N 3.818 126.569 122.820 -0.115 0.000 1.908 27 A HA -0.249 4.072 4.320 0.000 0.000 0.218 27 A C 1.973 179.472 177.584 -0.142 0.000 1.181 27 A CA 1.840 53.799 52.037 -0.130 0.000 0.627 27 A CB -1.685 17.290 19.000 -0.042 0.000 0.818 27 A HN 0.806 nan 8.150 nan 0.000 0.445 28 H N -0.684 118.350 119.070 -0.060 0.000 2.421 28 H HA -0.073 4.483 4.556 0.000 0.000 0.298 28 H C 1.516 176.829 175.328 -0.026 0.000 1.087 28 H CA 1.473 57.497 56.048 -0.040 0.000 1.330 28 H CB -0.479 29.271 29.762 -0.019 0.000 1.388 28 H HN 0.646 nan 8.280 nan 0.000 0.526 29 E N 0.965 120.808 120.200 -0.595 0.000 2.077 29 E HA -0.073 4.277 4.350 0.000 0.000 0.193 29 E C 2.628 179.197 176.600 -0.052 0.000 0.989 29 E CA 1.083 57.330 56.400 -0.254 0.000 0.800 29 E CB 0.062 29.640 29.700 -0.205 0.000 0.746 29 E HN 0.437 nan 8.360 nan 0.000 0.452 30 L N 0.187 121.228 121.223 -0.304 0.000 2.093 30 L HA -0.068 4.272 4.340 0.000 0.000 0.208 30 L C 2.576 179.352 176.870 -0.156 0.000 1.085 30 L CA 1.125 55.721 54.840 -0.407 0.000 0.755 30 L CB -0.583 41.098 42.059 -0.631 0.000 0.904 30 L HN 0.212 nan 8.230 nan 0.000 0.435 31 G N -0.401 108.334 108.800 -0.108 0.000 2.422 31 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 31 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 31 G C 1.785 176.681 174.900 -0.006 0.000 1.140 31 G CA 0.742 45.814 45.100 -0.048 0.000 0.775 31 G HN 0.440 nan 8.290 nan 0.000 0.545 32 A N 0.453 123.285 122.820 0.021 0.000 1.873 32 A HA 0.007 4.327 4.320 0.000 0.000 0.215 32 A C 2.519 180.127 177.584 0.039 0.000 1.186 32 A CA 2.361 54.422 52.037 0.039 0.000 0.616 32 A CB -0.975 18.062 19.000 0.063 0.000 0.823 32 A HN 0.265 nan 8.150 nan 0.000 0.442 33 T N -0.212 114.382 114.554 0.066 0.000 2.684 33 T HA -0.151 4.199 4.350 0.000 0.000 0.267 33 T C 1.872 176.601 174.700 0.048 0.000 1.036 33 T CA 1.748 63.894 62.100 0.077 0.000 1.148 33 T CB -0.465 68.521 68.868 0.198 0.000 0.863 33 T HN 0.146 nan 8.240 nan 0.000 0.436 34 V N 1.049 120.981 119.914 0.030 0.000 2.358 34 V HA -0.119 4.001 4.120 0.000 0.000 0.246 34 V C 2.361 178.466 176.094 0.018 0.000 1.047 34 V CA 1.385 63.696 62.300 0.019 0.000 1.035 34 V CB -0.579 31.242 31.823 -0.004 0.000 0.658 34 V HN 0.468 nan 8.190 nan 0.000 0.452 35 I N -0.054 120.522 120.570 0.010 0.000 2.163 35 I HA -0.248 3.922 4.170 0.000 0.000 0.243 35 I C 2.587 178.712 176.117 0.014 0.000 1.085 35 I CA 1.771 63.075 61.300 0.007 0.000 1.347 35 I CB -0.446 37.556 38.000 0.003 0.000 1.044 35 I HN 0.234 nan 8.210 nan 0.000 0.408 36 S N 0.627 116.338 115.700 0.018 0.000 2.383 36 S HA -0.208 4.262 4.470 0.000 0.000 0.229 36 S C 2.208 176.821 174.600 0.022 0.000 1.030 36 S CA 1.389 59.600 58.200 0.018 0.000 1.002 36 S CB -0.421 62.788 63.200 0.015 0.000 0.829 36 S HN 0.566 nan 8.310 nan 0.000 0.467 37 A N 1.310 124.147 122.820 0.029 0.000 1.930 37 A HA -0.032 4.288 4.320 0.000 0.000 0.217 37 A C 2.445 180.057 177.584 0.047 0.000 1.175 37 A CA 1.594 53.654 52.037 0.038 0.000 0.627 37 A CB -0.899 18.127 19.000 0.043 0.000 0.815 37 A HN 0.535 nan 8.150 nan 0.000 0.443 38 V N -2.674 117.266 119.914 0.044 0.000 2.453 38 V HA -0.112 4.008 4.120 0.000 0.000 0.247 38 V C 2.149 178.263 176.094 0.034 0.000 1.048 38 V CA 1.437 63.765 62.300 0.047 0.000 1.049 38 V CB -0.975 30.869 31.823 0.037 0.000 0.672 38 V HN 0.223 nan 8.190 nan 0.000 0.457 39 L N 0.987 122.224 121.223 0.024 0.000 1.970 39 L HA -0.168 4.173 4.340 0.000 0.000 0.212 39 L C 2.794 179.678 176.870 0.023 0.000 1.071 39 L CA 2.518 57.369 54.840 0.019 0.000 0.751 39 L CB -1.509 40.559 42.059 0.015 0.000 0.889 39 L HN 0.604 nan 8.230 nan 0.000 0.432 40 E N -0.442 119.773 120.200 0.025 0.000 2.070 40 E HA -0.266 4.084 4.350 0.000 0.000 0.197 40 E C 2.346 178.966 176.600 0.033 0.000 1.004 40 E CA 1.512 57.928 56.400 0.026 0.000 0.805 40 E CB 0.024 29.739 29.700 0.025 0.000 0.744 40 E HN 0.393 nan 8.360 nan 0.000 0.451 41 R N -0.261 120.266 120.500 0.045 0.000 2.096 41 R HA -0.066 4.275 4.340 0.000 0.000 0.235 41 R C 2.309 178.635 176.300 0.044 0.000 1.127 41 R CA 1.154 57.289 56.100 0.058 0.000 0.968 41 R CB -0.199 30.156 30.300 0.093 0.000 0.861 41 R HN 0.159 nan 8.270 nan 0.000 0.440 42 A N -0.037 122.803 122.820 0.034 0.000 2.119 42 A HA 0.154 4.474 4.320 0.000 0.000 0.216 42 A C 1.474 179.069 177.584 0.018 0.000 1.152 42 A CA 0.865 52.915 52.037 0.022 0.000 0.708 42 A CB -0.216 18.794 19.000 0.016 0.000 0.805 42 A HN 0.448 nan 8.150 nan 0.000 0.460 43 G N -1.344 107.468 108.800 0.020 0.000 2.176 43 G HA2 -0.154 3.806 3.960 0.000 0.000 0.252 43 G HA3 -0.154 3.806 3.960 0.000 0.000 0.252 43 G C -0.024 174.884 174.900 0.013 0.000 1.024 43 G CA 0.227 45.336 45.100 0.016 0.000 0.755 43 G HN 0.872 nan 8.290 nan 0.000 0.507 44 V N 0.484 120.405 119.914 0.013 0.000 2.398 44 V HA 0.788 4.908 4.120 0.000 0.000 0.286 44 V C 0.856 176.956 176.094 0.011 0.000 1.026 44 V CA -0.429 61.878 62.300 0.011 0.000 0.868 44 V CB 1.525 33.354 31.823 0.010 0.000 0.982 44 V HN 1.081 nan 8.190 nan 0.000 0.443 45 A N 3.710 126.536 122.820 0.009 0.000 2.407 45 A HA 0.642 4.962 4.320 0.000 0.000 0.248 45 A C 1.533 179.122 177.584 0.009 0.000 1.082 45 A CA 0.350 52.392 52.037 0.009 0.000 0.785 45 A CB 0.591 19.596 19.000 0.008 0.000 1.020 45 A HN 1.336 nan 8.150 nan 0.000 0.489 46 A N 2.184 125.010 122.820 0.009 0.000 1.940 46 A HA 0.014 4.335 4.320 0.000 0.000 0.219 46 A C 2.184 179.774 177.584 0.009 0.000 1.176 46 A CA 2.273 54.315 52.037 0.009 0.000 0.631 46 A CB -1.204 17.801 19.000 0.009 0.000 0.814 46 A HN 1.497 nan 8.150 nan 0.000 0.446 47 G N -0.497 108.308 108.800 0.009 0.000 2.479 47 G HA2 -0.182 3.779 3.960 0.000 0.000 0.220 47 G HA3 -0.182 3.779 3.960 0.000 0.000 0.220 47 G C 1.275 176.181 174.900 0.010 0.000 1.115 47 G CA 0.951 46.056 45.100 0.009 0.000 0.757 47 G HN 0.722 nan 8.290 nan 0.000 0.560 48 E N -0.335 119.871 120.200 0.009 0.000 2.435 48 E HA 0.105 4.455 4.350 0.000 0.000 0.195 48 E C 0.358 176.964 176.600 0.010 0.000 1.029 48 E CA -0.393 56.013 56.400 0.010 0.000 0.865 48 E CB 0.466 30.172 29.700 0.009 0.000 0.833 48 E HN 0.200 nan 8.360 nan 0.000 0.510 49 V N 2.454 122.374 119.914 0.010 0.000 2.572 49 V HA -0.059 4.061 4.120 0.000 0.000 0.291 49 V C 0.834 176.937 176.094 0.015 0.000 1.039 49 V CA 0.464 62.770 62.300 0.010 0.000 1.055 49 V CB 0.995 32.822 31.823 0.007 0.000 0.969 49 V HN 0.203 nan 8.190 nan 0.000 0.482 50 N N 2.808 121.519 118.700 0.019 0.000 2.305 50 N HA 0.089 4.829 4.740 0.000 0.000 0.179 50 N C 0.376 175.911 175.510 0.042 0.000 1.019 50 N CA 0.365 53.433 53.050 0.029 0.000 0.869 50 N CB 0.485 38.991 38.487 0.032 0.000 1.000 50 N HN 0.804 nan 8.380 nan 0.000 0.431 51 E N 0.011 120.234 120.200 0.038 0.000 2.363 51 E HA 0.306 4.656 4.350 0.000 0.000 0.281 51 E C -1.899 174.694 176.600 -0.010 0.000 0.953 51 E CA -0.492 55.939 56.400 0.051 0.000 0.778 51 E CB 2.010 31.785 29.700 0.124 0.000 1.220 51 E HN -0.256 nan 8.360 nan 0.000 0.431 52 V N 5.125 125.012 119.914 -0.045 0.000 2.347 52 V HA 0.435 4.555 4.120 0.000 0.000 0.280 52 V C -0.157 175.757 176.094 -0.299 0.000 1.021 52 V CA -0.488 61.737 62.300 -0.124 0.000 0.847 52 V CB 1.017 32.792 31.823 -0.080 0.000 0.990 52 V HN 0.532 nan 8.190 nan 0.000 0.444 53 I N 6.508 126.831 120.570 -0.412 0.000 2.355 53 I HA 0.490 4.660 4.170 0.000 0.000 0.288 53 I C -0.692 175.143 176.117 -0.470 0.000 0.999 53 I CA -0.295 60.557 61.300 -0.747 0.000 1.163 53 I CB 1.318 38.783 38.000 -0.892 0.000 1.316 53 I HN 0.348 nan 8.210 nan 0.000 0.454 54 L N 5.616 126.596 121.223 -0.404 0.000 2.376 54 L HA 0.562 4.902 4.340 0.000 0.000 0.275 54 L C 0.571 177.331 176.870 -0.183 0.000 0.987 54 L CA -0.652 54.051 54.840 -0.229 0.000 0.828 54 L CB 1.998 43.972 42.059 -0.142 0.000 1.249 54 L HN 0.659 nan 8.230 nan 0.000 0.409 55 G N 2.063 110.779 108.800 -0.139 0.000 2.378 55 G HA2 0.372 4.332 3.960 0.000 0.000 0.255 55 G HA3 0.372 4.332 3.960 0.000 0.000 0.255 55 G C -0.699 174.172 174.900 -0.048 0.000 1.270 55 G CA 0.040 45.092 45.100 -0.080 0.000 0.876 55 G HN 0.629 nan 8.290 nan 0.000 0.521 56 Q N 2.048 121.832 119.800 -0.025 0.000 2.371 56 Q HA 0.235 4.575 4.340 0.000 0.000 0.244 56 Q C -0.135 175.862 176.000 -0.004 0.000 0.882 56 Q CA -0.671 55.123 55.803 -0.015 0.000 0.866 56 Q CB 1.823 30.554 28.738 -0.012 0.000 1.399 56 Q HN 0.322 nan 8.270 nan 0.000 0.432 57 V N 3.905 123.812 119.914 -0.011 0.000 2.649 57 V HA 0.026 4.146 4.120 0.000 0.000 0.248 57 V C 0.755 176.842 176.094 -0.011 0.000 1.054 57 V CA 0.891 63.184 62.300 -0.012 0.000 1.073 57 V CB 0.098 31.906 31.823 -0.026 0.000 0.699 57 V HN 0.655 nan 8.190 nan 0.000 0.463 58 L N 2.001 123.219 121.223 -0.008 0.000 2.637 58 L HA 0.328 4.668 4.340 0.000 0.000 0.241 58 L C -1.850 175.026 176.870 0.010 0.000 1.398 58 L CA -0.712 54.126 54.840 -0.002 0.000 0.895 58 L CB 1.170 43.227 42.059 -0.003 0.000 1.183 58 L HN 0.163 nan 8.230 nan 0.000 0.497 59 P HA 0.087 nan 4.420 nan 0.000 0.255 59 P C 0.618 177.933 177.300 0.025 0.000 1.248 59 P CA 0.044 63.157 63.100 0.022 0.000 0.807 59 P CB 0.402 32.114 31.700 0.021 0.000 1.150 60 A N 0.637 123.470 122.820 0.023 0.000 2.524 60 A HA 0.434 4.754 4.320 0.000 0.000 0.250 60 A C 1.580 179.184 177.584 0.034 0.000 1.078 60 A CA 0.814 52.866 52.037 0.026 0.000 0.761 60 A CB -1.074 17.940 19.000 0.023 0.000 1.012 60 A HN 0.374 nan 8.150 nan 0.000 0.500 61 G N 1.484 110.304 108.800 0.033 0.000 2.241 61 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 61 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 61 G C 0.849 175.771 174.900 0.037 0.000 0.998 61 G CA 0.729 45.851 45.100 0.037 0.000 0.621 61 G HN 0.846 nan 8.290 nan 0.000 0.519 62 E N 0.743 120.965 120.200 0.038 0.000 2.435 62 E HA 0.401 4.751 4.350 0.000 0.000 0.195 62 E C 1.349 177.954 176.600 0.008 0.000 1.029 62 E CA 1.210 57.638 56.400 0.047 0.000 0.865 62 E CB -0.090 29.654 29.700 0.072 0.000 0.833 62 E HN 1.751 nan 8.360 nan 0.000 0.510 63 G N 0.682 109.482 108.800 0.000 0.000 2.592 63 G HA2 -0.236 3.724 3.960 0.000 0.000 0.684 63 G HA3 -0.236 3.724 3.960 0.000 0.000 0.684 63 G C -0.963 173.922 174.900 -0.024 0.000 1.291 63 G CA -0.553 44.536 45.100 -0.018 0.000 0.891 63 G HN 0.230 nan 8.290 nan 0.000 0.544 64 Q N 0.186 119.971 119.800 -0.025 0.000 2.304 64 Q HA 0.129 4.469 4.340 0.000 0.000 0.315 64 Q C 1.082 177.067 176.000 -0.024 0.000 1.075 64 Q CA 0.909 56.702 55.803 -0.017 0.000 0.988 64 Q CB 0.137 28.866 28.738 -0.015 0.000 1.146 64 Q HN 0.930 nan 8.270 nan 0.000 0.383 65 N N 3.558 122.258 118.700 -0.001 0.000 2.684 65 N HA -0.178 4.562 4.740 0.000 0.000 0.284 65 N C -2.292 173.209 175.510 -0.014 0.000 1.067 65 N CA 0.033 53.090 53.050 0.012 0.000 0.791 65 N CB -0.097 38.409 38.487 0.032 0.000 0.934 65 N HN 0.409 nan 8.380 nan 0.000 0.566 66 P HA -0.176 nan 4.420 nan 0.000 0.218 66 P C 1.124 178.425 177.300 0.001 0.000 1.146 66 P CA 2.035 65.118 63.100 -0.027 0.000 0.820 66 P CB -0.023 31.694 31.700 0.028 0.000 0.778 67 A N -0.245 122.575 122.820 0.000 0.000 1.902 67 A HA -0.236 4.084 4.320 0.000 0.000 0.217 67 A C 2.402 179.982 177.584 -0.007 0.000 1.181 67 A CA 2.024 54.051 52.037 -0.016 0.000 0.623 67 A CB -1.033 17.940 19.000 -0.044 0.000 0.818 67 A HN 0.035 nan 8.150 nan 0.000 0.443 68 R N 0.033 120.535 120.500 0.003 0.000 2.092 68 R HA -0.091 4.250 4.340 0.000 0.000 0.231 68 R C 2.212 178.504 176.300 -0.014 0.000 1.119 68 R CA 2.012 58.115 56.100 0.004 0.000 0.970 68 R CB -0.640 29.668 30.300 0.013 0.000 0.864 68 R HN 0.692 nan 8.270 nan 0.000 0.440 69 Q N -0.473 119.296 119.800 -0.052 0.000 2.061 69 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 69 Q C 2.121 178.133 176.000 0.021 0.000 0.984 69 Q CA 1.785 57.527 55.803 -0.102 0.000 0.846 69 Q CB -0.273 28.240 28.738 -0.375 0.000 0.902 69 Q HN 0.467 nan 8.270 nan 0.000 0.421 70 A N 1.279 124.142 122.820 0.071 0.000 1.877 70 A HA -0.151 4.169 4.320 0.000 0.000 0.216 70 A C 2.339 179.954 177.584 0.052 0.000 1.186 70 A CA 1.719 53.817 52.037 0.102 0.000 0.620 70 A CB -0.869 18.172 19.000 0.068 0.000 0.822 70 A HN 0.407 nan 8.150 nan 0.000 0.443 71 A N -0.811 122.023 122.820 0.024 0.000 1.877 71 A HA -0.139 4.181 4.320 0.000 0.000 0.216 71 A C 2.234 179.829 177.584 0.019 0.000 1.186 71 A CA 2.040 54.085 52.037 0.014 0.000 0.620 71 A CB -0.505 18.499 19.000 0.005 0.000 0.822 71 A HN 0.445 nan 8.150 nan 0.000 0.443 72 M N -0.695 118.917 119.600 0.019 0.000 2.132 72 M HA -0.110 4.370 4.480 0.000 0.000 0.263 72 M C 2.145 178.461 176.300 0.026 0.000 1.065 72 M CA 1.982 57.292 55.300 0.017 0.000 1.122 72 M CB -1.020 31.585 32.600 0.008 0.000 1.365 72 M HN 0.539 nan 8.290 nan 0.000 0.411 73 K N 0.469 120.895 120.400 0.044 0.000 2.283 73 K HA -0.015 4.305 4.320 0.000 0.000 0.202 73 K C 1.531 178.155 176.600 0.039 0.000 1.048 73 K CA 1.185 57.505 56.287 0.055 0.000 0.948 73 K CB 0.017 32.579 32.500 0.105 0.000 0.742 73 K HN 0.242 nan 8.250 nan 0.000 0.458 74 A N 0.073 122.913 122.820 0.034 0.000 2.278 74 A HA 0.249 4.569 4.320 0.000 0.000 0.212 74 A C 1.176 178.770 177.584 0.016 0.000 1.213 74 A CA 0.506 52.556 52.037 0.023 0.000 0.840 74 A CB -0.477 18.535 19.000 0.021 0.000 0.866 74 A HN 0.488 nan 8.150 nan 0.000 0.489 75 G N -1.028 107.782 108.800 0.016 0.000 2.147 75 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 75 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 75 G C 0.124 175.030 174.900 0.011 0.000 1.005 75 G CA 0.162 45.269 45.100 0.012 0.000 0.713 75 G HN 0.772 nan 8.290 nan 0.000 0.515 76 V N 2.675 122.597 119.914 0.012 0.000 2.508 76 V HA 0.341 4.461 4.120 0.000 0.000 0.281 76 V C -0.571 175.530 176.094 0.012 0.000 1.041 76 V CA -0.970 61.337 62.300 0.011 0.000 1.016 76 V CB 1.005 32.835 31.823 0.010 0.000 0.984 76 V HN 0.324 nan 8.190 nan 0.000 0.478 77 P HA 0.031 nan 4.420 nan 0.000 0.271 77 P C 0.471 177.778 177.300 0.013 0.000 1.233 77 P CA -0.291 62.816 63.100 0.011 0.000 0.789 77 P CB 0.533 32.240 31.700 0.011 0.000 0.951 78 Q N 0.184 119.991 119.800 0.011 0.000 2.437 78 Q HA -0.165 4.175 4.340 0.000 0.000 0.210 78 Q C 0.850 176.858 176.000 0.014 0.000 0.972 78 Q CA 1.419 57.229 55.803 0.012 0.000 0.903 78 Q CB -0.361 28.383 28.738 0.009 0.000 0.967 78 Q HN 0.376 nan 8.270 nan 0.000 0.486 79 E N 1.777 121.985 120.200 0.014 0.000 2.107 79 E HA 0.057 4.407 4.350 0.000 0.000 0.191 79 E C 0.684 177.296 176.600 0.021 0.000 0.982 79 E CA 0.876 57.285 56.400 0.016 0.000 0.809 79 E CB -0.088 29.620 29.700 0.013 0.000 0.756 79 E HN 0.522 nan 8.360 nan 0.000 0.459 80 A N 0.897 123.731 122.820 0.023 0.000 2.366 80 A HA 0.390 4.711 4.320 0.000 0.000 0.250 80 A C 0.572 178.182 177.584 0.043 0.000 1.099 80 A CA 0.165 52.221 52.037 0.032 0.000 0.794 80 A CB 0.098 19.114 19.000 0.027 0.000 1.056 80 A HN 0.202 nan 8.150 nan 0.000 0.499 81 T N -2.394 112.198 114.554 0.064 0.000 2.942 81 T HA 0.818 5.169 4.350 0.000 0.000 0.289 81 T C -0.480 174.294 174.700 0.125 0.000 1.044 81 T CA -0.110 62.048 62.100 0.096 0.000 1.023 81 T CB 1.798 70.736 68.868 0.116 0.000 1.123 81 T HN 2.046 nan 8.240 nan 0.000 0.512 82 A N 1.436 124.357 122.820 0.169 0.000 2.566 82 A HA 0.755 5.075 4.320 0.000 0.000 0.297 82 A C -1.660 176.085 177.584 0.269 0.000 1.059 82 A CA -1.093 51.027 52.037 0.137 0.000 0.691 82 A CB 1.357 20.382 19.000 0.042 0.000 1.282 82 A HN 1.087 nan 8.150 nan 0.000 0.401 83 W N 1.139 122.432 121.300 -0.012 0.000 3.167 83 W HA 0.725 5.385 4.660 0.000 0.000 0.324 83 W C -0.258 176.254 176.519 -0.012 0.000 1.230 83 W CA -0.966 56.372 57.345 -0.012 0.000 1.184 83 W CB 0.979 30.431 29.460 -0.013 0.000 1.414 83 W HN 1.191 nan 8.180 nan 0.000 0.551 84 G N 1.629 110.539 108.800 0.183 0.000 2.437 84 G HA2 0.763 4.723 3.960 0.000 0.000 0.319 84 G HA3 0.763 4.723 3.960 0.000 0.000 0.319 84 G C -1.050 173.965 174.900 0.191 0.000 1.158 84 G CA -0.892 44.246 45.100 0.065 0.000 0.899 84 G HN 0.591 nan 8.290 nan 0.000 0.502 85 M N -0.320 119.327 119.600 0.079 0.000 2.578 85 M HA 0.624 5.104 4.480 0.000 0.000 0.276 85 M C -1.477 174.861 176.300 0.064 0.000 1.245 85 M CA -1.200 54.186 55.300 0.144 0.000 0.871 85 M CB 2.254 34.998 32.600 0.240 0.000 1.722 85 M HN 0.327 nan 8.290 nan 0.000 0.473 86 N N 0.844 119.589 118.700 0.076 0.000 2.549 86 N HA 0.379 5.119 4.740 0.000 0.000 0.281 86 N C -1.793 173.750 175.510 0.054 0.000 1.084 86 N CA -0.088 52.991 53.050 0.048 0.000 0.862 86 N CB 1.743 40.252 38.487 0.037 0.000 1.333 86 N HN 0.915 nan 8.380 nan 0.000 0.523 87 Q N 5.086 124.916 119.800 0.049 0.000 2.217 87 Q HA 0.354 4.695 4.340 0.000 0.000 0.340 87 Q C 0.253 176.285 176.000 0.054 0.000 0.893 87 Q CA -0.312 55.527 55.803 0.060 0.000 1.142 87 Q CB -0.020 28.762 28.738 0.074 0.000 1.288 87 Q HN 0.791 nan 8.270 nan 0.000 0.426 88 L N -1.174 120.071 121.223 0.036 0.000 6.032 88 L HA -0.451 3.889 4.340 0.000 0.000 0.053 88 L C 1.393 178.287 176.870 0.039 0.000 2.286 88 L CA 1.478 56.333 54.840 0.024 0.000 1.682 88 L CB -1.466 40.610 42.059 0.028 0.000 2.737 88 L HN 0.428 nan 8.230 nan 0.000 0.986 89 A N -0.054 122.807 122.820 0.068 0.000 2.121 89 A HA 0.111 4.431 4.320 0.000 0.000 0.218 89 A C 1.863 179.523 177.584 0.126 0.000 1.154 89 A CA 1.835 53.951 52.037 0.131 0.000 0.679 89 A CB -0.884 18.263 19.000 0.245 0.000 0.795 89 A HN 0.868 nan 8.150 nan 0.000 0.458 90 G N -1.147 107.711 108.800 0.097 0.000 2.813 90 G HA2 0.095 4.055 3.960 0.000 0.000 0.209 90 G HA3 0.095 4.055 3.960 0.000 0.000 0.209 90 G C 1.466 176.399 174.900 0.056 0.000 1.150 90 G CA 0.856 46.008 45.100 0.087 0.000 0.785 90 G HN 0.445 nan 8.290 nan 0.000 0.535 91 S N 0.931 116.656 115.700 0.041 0.000 2.359 91 S HA -0.115 4.355 4.470 0.000 0.000 0.224 91 S C 2.542 177.130 174.600 -0.020 0.000 1.035 91 S CA 1.311 59.517 58.200 0.009 0.000 1.018 91 S CB -0.534 62.668 63.200 0.004 0.000 0.876 91 S HN 0.493 nan 8.310 nan 0.000 0.448 92 G N 1.287 110.084 108.800 -0.005 0.000 2.418 92 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 92 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 92 G C 1.378 176.259 174.900 -0.032 0.000 1.158 92 G CA 0.869 45.956 45.100 -0.021 0.000 0.771 92 G HN 0.415 nan 8.290 nan 0.000 0.545 93 L N 0.168 121.387 121.223 -0.007 0.000 2.179 93 L HA 0.301 4.641 4.340 0.000 0.000 0.208 93 L C 2.638 179.469 176.870 -0.065 0.000 1.096 93 L CA 1.344 56.177 54.840 -0.013 0.000 0.779 93 L CB -0.436 41.644 42.059 0.035 0.000 0.922 93 L HN 0.145 nan 8.230 nan 0.000 0.443 94 R N 0.360 120.822 120.500 -0.063 0.000 2.081 94 R HA -0.061 4.279 4.340 0.000 0.000 0.235 94 R C 2.186 178.364 176.300 -0.203 0.000 1.131 94 R CA 1.661 57.678 56.100 -0.138 0.000 0.960 94 R CB -0.958 29.310 30.300 -0.053 0.000 0.856 94 R HN 0.429 nan 8.270 nan 0.000 0.436 95 A N -0.234 122.489 122.820 -0.162 0.000 1.917 95 A HA -0.170 4.151 4.320 0.000 0.000 0.219 95 A C 2.332 179.789 177.584 -0.211 0.000 1.182 95 A CA 2.054 53.961 52.037 -0.217 0.000 0.633 95 A CB -0.861 18.003 19.000 -0.226 0.000 0.819 95 A HN 0.198 nan 8.150 nan 0.000 0.448 96 V N -0.345 119.465 119.914 -0.174 0.000 2.295 96 V HA -0.236 3.885 4.120 0.000 0.000 0.246 96 V C 3.051 179.020 176.094 -0.209 0.000 1.049 96 V CA 1.952 64.160 62.300 -0.153 0.000 1.024 96 V CB -1.323 30.439 31.823 -0.101 0.000 0.648 96 V HN 0.640 nan 8.190 nan 0.000 0.447 97 A N -0.157 122.465 122.820 -0.331 0.000 1.902 97 A HA -0.166 4.155 4.320 0.000 0.000 0.217 97 A C 2.226 179.514 177.584 -0.494 0.000 1.181 97 A CA 1.854 53.534 52.037 -0.595 0.000 0.623 97 A CB -0.567 17.705 19.000 -1.214 0.000 0.818 97 A HN 0.505 nan 8.150 nan 0.000 0.443 98 L N -0.746 120.259 121.223 -0.362 0.000 2.046 98 L HA -0.126 4.214 4.340 0.000 0.000 0.208 98 L C 2.838 179.676 176.870 -0.055 0.000 1.077 98 L CA 1.109 55.861 54.840 -0.148 0.000 0.747 98 L CB -0.801 41.257 42.059 -0.002 0.000 0.896 98 L HN 0.490 nan 8.230 nan 0.000 0.432 99 G N -0.480 108.264 108.800 -0.094 0.000 2.422 99 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 99 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 99 G C 1.614 176.490 174.900 -0.040 0.000 1.146 99 G CA 0.662 45.730 45.100 -0.053 0.000 0.769 99 G HN 0.183 nan 8.290 nan 0.000 0.547 100 M N 0.464 120.018 119.600 -0.077 0.000 2.086 100 M HA -0.103 4.378 4.480 0.000 0.000 0.261 100 M C 2.504 178.795 176.300 -0.015 0.000 1.067 100 M CA 1.720 56.991 55.300 -0.049 0.000 1.116 100 M CB -0.726 31.831 32.600 -0.073 0.000 1.348 100 M HN 0.337 nan 8.290 nan 0.000 0.407 101 Q N -0.217 119.569 119.800 -0.024 0.000 2.124 101 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 101 Q C 2.016 178.037 176.000 0.035 0.000 0.977 101 Q CA 1.491 57.309 55.803 0.023 0.000 0.850 101 Q CB -0.195 28.562 28.738 0.031 0.000 0.901 101 Q HN 0.559 nan 8.270 nan 0.000 0.429 102 Q N 0.415 120.239 119.800 0.040 0.000 2.112 102 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 102 Q C 2.055 178.076 176.000 0.036 0.000 0.987 102 Q CA 1.437 57.271 55.803 0.051 0.000 0.858 102 Q CB -0.321 28.462 28.738 0.075 0.000 0.905 102 Q HN 0.497 nan 8.270 nan 0.000 0.420 103 I N 0.180 120.765 120.570 0.026 0.000 2.406 103 I HA -0.143 4.027 4.170 0.000 0.000 0.249 103 I C 2.289 178.419 176.117 0.023 0.000 1.122 103 I CA 0.803 62.116 61.300 0.021 0.000 1.431 103 I CB -0.401 37.608 38.000 0.014 0.000 1.087 103 I HN 0.039 nan 8.210 nan 0.000 0.424 104 A N 0.964 123.800 122.820 0.027 0.000 1.933 104 A HA -0.201 4.119 4.320 0.000 0.000 0.218 104 A C 2.384 179.987 177.584 0.031 0.000 1.175 104 A CA 2.317 54.373 52.037 0.032 0.000 0.628 104 A CB -1.137 17.889 19.000 0.043 0.000 0.814 104 A HN 0.513 nan 8.150 nan 0.000 0.444 105 T N -4.263 110.310 114.554 0.032 0.000 3.088 105 T HA 0.373 4.723 4.350 0.000 0.000 0.259 105 T C 1.361 176.074 174.700 0.022 0.000 1.122 105 T CA 1.097 63.214 62.100 0.028 0.000 1.095 105 T CB -0.057 68.829 68.868 0.029 0.000 0.930 105 T HN 1.727 nan 8.240 nan 0.000 0.508 106 G N 1.433 110.246 108.800 0.022 0.000 2.132 106 G HA2 -0.197 3.764 3.960 0.000 0.000 0.228 106 G HA3 -0.197 3.764 3.960 0.000 0.000 0.228 106 G C 0.355 175.266 174.900 0.018 0.000 1.000 106 G CA 0.210 45.321 45.100 0.019 0.000 0.693 106 G HN 0.522 nan 8.290 nan 0.000 0.515 107 D N -0.027 120.386 120.400 0.022 0.000 2.305 107 D HA 0.415 5.055 4.640 0.000 0.000 0.206 107 D C 1.405 177.721 176.300 0.026 0.000 0.974 107 D CA 1.411 55.424 54.000 0.022 0.000 0.871 107 D CB 0.522 41.336 40.800 0.023 0.000 0.947 107 D HN 0.968 nan 8.370 nan 0.000 0.516 108 A N -0.652 122.185 122.820 0.029 0.000 2.566 108 A HA 0.563 4.883 4.320 0.000 0.000 0.292 108 A C 0.368 177.965 177.584 0.023 0.000 1.112 108 A CA -0.430 51.624 52.037 0.030 0.000 0.707 108 A CB 1.718 20.743 19.000 0.041 0.000 1.302 108 A HN -0.114 nan 8.150 nan 0.000 0.409 109 S N -0.457 115.255 115.700 0.019 0.000 2.545 109 S HA 0.386 4.856 4.470 0.000 0.000 0.232 109 S C 0.243 174.851 174.600 0.012 0.000 1.070 109 S CA 0.563 58.772 58.200 0.015 0.000 0.923 109 S CB 0.041 63.249 63.200 0.013 0.000 0.806 109 S HN 0.540 nan 8.310 nan 0.000 0.506 110 I N 2.476 123.054 120.570 0.012 0.000 2.478 110 I HA 0.406 4.576 4.170 0.000 0.000 0.287 110 I C -1.527 174.593 176.117 0.005 0.000 1.042 110 I CA -0.480 60.825 61.300 0.007 0.000 1.067 110 I CB 2.008 40.012 38.000 0.007 0.000 1.233 110 I HN 0.049 nan 8.210 nan 0.000 0.431 111 I N 6.636 127.204 120.570 -0.004 0.000 2.545 111 I HA 0.395 4.565 4.170 0.000 0.000 0.292 111 I C -0.294 175.804 176.117 -0.031 0.000 1.040 111 I CA -0.894 60.396 61.300 -0.016 0.000 1.068 111 I CB 2.262 40.249 38.000 -0.021 0.000 1.251 111 I HN 0.100 nan 8.210 nan 0.000 0.424 112 V N 5.083 124.971 119.914 -0.044 0.000 2.311 112 V HA 0.691 4.811 4.120 0.000 0.000 0.275 112 V C 0.343 176.382 176.094 -0.091 0.000 1.022 112 V CA -0.453 61.816 62.300 -0.051 0.000 0.830 112 V CB 1.133 32.933 31.823 -0.038 0.000 1.012 112 V HN 0.868 nan 8.190 nan 0.000 0.452 113 A N 3.755 126.518 122.820 -0.095 0.000 2.374 113 A HA 1.054 5.374 4.320 0.000 0.000 0.317 113 A C 0.305 177.824 177.584 -0.107 0.000 1.094 113 A CA 0.162 52.116 52.037 -0.138 0.000 0.765 113 A CB 2.014 20.923 19.000 -0.151 0.000 1.268 113 A HN 1.209 nan 8.150 nan 0.000 0.438 114 G N -0.461 108.263 108.800 -0.126 0.000 2.485 114 G HA2 0.643 4.603 3.960 0.000 0.000 0.182 114 G HA3 0.643 4.603 3.960 0.000 0.000 0.182 114 G C -0.321 174.523 174.900 -0.092 0.000 1.172 114 G CA 0.400 45.449 45.100 -0.086 0.000 0.996 114 G HN 1.864 nan 8.290 nan 0.000 0.496 115 G N -0.539 108.223 108.800 -0.062 0.000 2.718 115 G HA2 0.754 4.714 3.960 0.000 0.000 0.295 115 G HA3 0.754 4.714 3.960 0.000 0.000 0.295 115 G C -0.680 174.191 174.900 -0.048 0.000 1.421 115 G CA -0.075 44.992 45.100 -0.056 0.000 0.902 115 G HN 1.347 nan 8.290 nan 0.000 0.501 116 M N -0.240 119.330 119.600 -0.049 0.000 2.531 116 M HA 0.930 5.410 4.480 0.000 0.000 0.286 116 M C -1.453 174.820 176.300 -0.045 0.000 1.232 116 M CA -1.007 54.259 55.300 -0.057 0.000 0.877 116 M CB 2.912 35.471 32.600 -0.068 0.000 1.726 116 M HN 0.408 nan 8.290 nan 0.000 0.463 117 E N 0.516 120.685 120.200 -0.051 0.000 2.335 117 E HA 0.477 4.827 4.350 0.000 0.000 0.280 117 E C -1.868 174.714 176.600 -0.030 0.000 0.918 117 E CA -0.223 56.158 56.400 -0.032 0.000 0.765 117 E CB 2.528 32.213 29.700 -0.025 0.000 1.218 117 E HN 0.708 nan 8.360 nan 0.000 0.425 118 S N 4.984 120.676 115.700 -0.012 0.000 2.269 118 S HA 0.255 4.726 4.470 0.000 0.000 0.194 118 S C 0.746 175.379 174.600 0.055 0.000 1.547 118 S CA -0.339 57.867 58.200 0.011 0.000 1.186 118 S CB -0.016 63.175 63.200 -0.016 0.000 1.069 118 S HN 0.706 nan 8.310 nan 0.000 0.473 119 M N 1.363 121.018 119.600 0.092 0.000 2.202 119 M HA -0.080 4.400 4.480 0.000 0.000 0.262 119 M C 2.204 178.689 176.300 0.308 0.000 1.063 119 M CA 1.359 56.759 55.300 0.165 0.000 1.097 119 M CB -0.447 32.238 32.600 0.141 0.000 1.382 119 M HN 0.523 nan 8.290 nan 0.000 0.413 120 S N 0.168 115.995 115.700 0.213 0.000 2.400 120 S HA -0.046 4.424 4.470 0.000 0.000 0.232 120 S C 1.724 176.312 174.600 -0.020 0.000 1.025 120 S CA 1.080 59.256 58.200 -0.041 0.000 0.993 120 S CB -0.106 63.016 63.200 -0.130 0.000 0.808 120 S HN 0.431 nan 8.310 nan 0.000 0.478 121 M N 0.770 120.388 119.600 0.029 0.000 2.495 121 M HA 0.315 4.795 4.480 0.000 0.000 0.237 121 M C 0.729 177.061 176.300 0.053 0.000 1.131 121 M CA -0.208 55.110 55.300 0.029 0.000 1.032 121 M CB -1.221 31.392 32.600 0.022 0.000 1.513 121 M HN 0.146 nan 8.290 nan 0.000 0.488 122 A N 3.668 126.531 122.820 0.072 0.000 2.524 122 A HA 0.358 4.678 4.320 0.000 0.000 0.250 122 A C -1.995 175.634 177.584 0.075 0.000 1.078 122 A CA -0.648 51.428 52.037 0.063 0.000 0.761 122 A CB -0.725 18.310 19.000 0.058 0.000 1.012 122 A HN 0.155 nan 8.150 nan 0.000 0.500 123 P HA 0.409 nan 4.420 nan 0.000 0.280 123 P C -0.797 176.559 177.300 0.093 0.000 1.272 123 P CA -0.421 62.747 63.100 0.114 0.000 0.819 123 P CB 0.710 32.466 31.700 0.093 0.000 1.122 124 H N -1.076 118.024 119.070 0.049 0.000 2.505 124 H HA 0.453 5.010 4.556 0.001 0.000 0.351 124 H C 0.491 175.853 175.328 0.058 0.000 1.151 124 H CA 0.164 56.242 56.048 0.051 0.000 1.339 124 H CB 0.402 30.189 29.762 0.041 0.000 1.483 124 H HN 0.659 nan 8.280 nan 0.000 0.558 125 C N 0.464 119.865 119.300 0.169 0.000 3.285 125 C HA 0.990 5.450 4.460 0.000 0.000 0.320 125 C C -1.059 174.037 174.990 0.178 0.000 1.411 125 C CA -0.412 58.693 59.018 0.144 0.000 1.429 125 C CB 0.811 28.609 27.740 0.095 0.000 1.812 125 C HN 1.046 nan 8.230 nan 0.000 0.454 126 A N 0.300 123.230 122.820 0.183 0.000 2.565 126 A HA 0.588 4.908 4.320 0.000 0.000 0.298 126 A C -1.242 176.431 177.584 0.149 0.000 1.062 126 A CA -0.214 51.955 52.037 0.220 0.000 0.723 126 A CB 0.406 19.654 19.000 0.413 0.000 1.282 126 A HN 1.382 nan 8.150 nan 0.000 0.400 127 H N 3.208 122.298 119.070 0.033 0.000 2.878 127 H HA 0.484 5.040 4.556 0.000 0.000 0.290 127 H C -0.605 174.678 175.328 -0.073 0.000 1.065 127 H CA 0.300 56.340 56.048 -0.013 0.000 1.477 127 H CB 0.581 30.336 29.762 -0.011 0.000 1.484 127 H HN 0.549 nan 8.280 nan 0.000 0.504 128 L N 5.200 126.163 121.223 -0.434 0.000 3.184 128 L HA 0.220 4.560 4.340 0.000 0.000 0.283 128 L C 2.155 178.790 176.870 -0.392 0.000 1.218 128 L CA -0.187 54.413 54.840 -0.399 0.000 1.028 128 L CB 0.332 42.229 42.059 -0.269 0.000 1.400 128 L HN 0.523 nan 8.230 nan 0.000 0.591 129 R N 0.720 120.885 120.500 -0.559 0.000 2.062 129 R HA -0.044 4.296 4.340 0.000 0.000 0.231 129 R C 2.309 178.469 176.300 -0.233 0.000 1.136 129 R CA 1.564 57.471 56.100 -0.321 0.000 0.948 129 R CB -0.508 29.650 30.300 -0.237 0.000 0.845 129 R HN 0.396 nan 8.270 nan 0.000 0.430 130 G N 0.388 109.029 108.800 -0.264 0.000 2.442 130 G HA2 -0.029 3.931 3.960 0.000 0.000 0.219 130 G HA3 -0.029 3.931 3.960 0.000 0.000 0.219 130 G C 0.526 175.349 174.900 -0.129 0.000 1.141 130 G CA 0.799 45.823 45.100 -0.127 0.000 0.763 130 G HN 0.645 nan 8.290 nan 0.000 0.554 131 G N -1.600 107.087 108.800 -0.187 0.000 3.322 131 G HA2 0.062 4.022 3.960 0.000 0.000 0.686 131 G HA3 0.062 4.022 3.960 0.000 0.000 0.686 131 G C -0.450 174.358 174.900 -0.153 0.000 1.015 131 G CA -0.449 44.550 45.100 -0.169 0.000 0.826 131 G HN 0.855 nan 8.290 nan 0.000 0.538 132 V N 5.014 124.808 119.914 -0.201 0.000 2.364 132 V HA 0.100 4.220 4.120 0.000 0.000 0.252 132 V C 1.877 177.926 176.094 -0.074 0.000 1.075 132 V CA 0.067 62.271 62.300 -0.159 0.000 1.033 132 V CB 0.879 32.550 31.823 -0.253 0.000 1.116 132 V HN 0.774 nan 8.190 nan 0.000 0.488 133 K N 3.255 123.627 120.400 -0.047 0.000 2.074 133 K HA -0.062 4.258 4.320 0.000 0.000 0.209 133 K C 0.533 177.130 176.600 -0.005 0.000 1.048 133 K CA 1.585 57.858 56.287 -0.024 0.000 0.926 133 K CB 0.057 32.548 32.500 -0.015 0.000 0.713 133 K HN 0.671 nan 8.250 nan 0.000 0.444 134 M N -2.046 117.558 119.600 0.007 0.000 2.523 134 M HA 0.363 4.843 4.480 0.000 0.000 0.287 134 M C -1.405 174.922 176.300 0.045 0.000 1.160 134 M CA 0.310 55.625 55.300 0.025 0.000 0.902 134 M CB 2.218 34.830 32.600 0.019 0.000 1.752 134 M HN 0.358 nan 8.290 nan 0.000 0.504 135 G N 2.483 111.319 108.800 0.060 0.000 2.707 135 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 135 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 135 G C -1.602 173.371 174.900 0.120 0.000 1.315 135 G CA -0.541 44.602 45.100 0.073 0.000 0.832 135 G HN 0.820 nan 8.290 nan 0.000 0.573 136 D N -0.215 120.245 120.400 0.101 0.000 2.382 136 D HA 0.570 5.210 4.640 0.000 0.000 0.240 136 D C 0.613 177.033 176.300 0.199 0.000 1.146 136 D CA 1.112 55.177 54.000 0.107 0.000 0.897 136 D CB 0.598 41.417 40.800 0.032 0.000 1.197 136 D HN 0.728 nan 8.370 nan 0.000 0.432 137 F N -1.989 117.972 119.950 0.020 0.000 2.629 137 F HA 0.561 5.088 4.527 0.000 0.000 0.316 137 F C -0.498 175.321 175.800 0.032 0.000 1.081 137 F CA -1.296 56.719 58.000 0.025 0.000 0.954 137 F CB 1.395 40.409 39.000 0.023 0.000 1.337 137 F HN -0.129 nan 8.300 nan 0.000 0.474 138 K N 2.666 123.101 120.400 0.059 0.000 2.201 138 K HA 0.388 4.708 4.320 0.000 0.000 0.278 138 K C -0.688 175.920 176.600 0.012 0.000 1.027 138 K CA -0.828 55.442 56.287 -0.029 0.000 0.909 138 K CB 1.247 33.783 32.500 0.061 0.000 1.062 138 K HN 0.548 nan 8.250 nan 0.000 0.465 139 M N 4.045 123.606 119.600 -0.065 0.000 2.146 139 M HA 0.250 4.730 4.480 0.000 0.000 0.357 139 M C -0.291 176.112 176.300 0.171 0.000 1.261 139 M CA -0.526 54.826 55.300 0.086 0.000 1.106 139 M CB 0.622 33.249 32.600 0.045 0.000 1.612 139 M HN 0.351 nan 8.290 nan 0.000 0.470 140 I N 3.254 123.913 120.570 0.149 0.000 2.307 140 I HA 0.102 4.272 4.170 0.000 0.000 0.289 140 I C 0.329 176.387 176.117 -0.098 0.000 1.021 140 I CA -0.725 60.611 61.300 0.059 0.000 1.224 140 I CB 0.538 38.567 38.000 0.049 0.000 1.376 140 I HN 0.502 nan 8.210 nan 0.000 0.470 141 D N 5.403 125.621 120.400 -0.303 0.000 2.356 141 D HA -0.053 4.587 4.640 0.000 0.000 0.272 141 D C 1.549 177.693 176.300 -0.261 0.000 1.337 141 D CA 0.215 53.820 54.000 -0.658 0.000 0.970 141 D CB 0.884 41.375 40.800 -0.514 0.000 1.092 141 D HN 0.688 nan 8.370 nan 0.000 0.516 142 T N 1.144 115.583 114.554 -0.192 0.000 2.962 142 T HA -0.215 4.135 4.350 0.000 0.000 0.270 142 T C 1.960 176.618 174.700 -0.070 0.000 1.088 142 T CA 0.715 62.763 62.100 -0.087 0.000 1.127 142 T CB -0.187 68.655 68.868 -0.042 0.000 0.883 142 T HN 0.488 nan 8.240 nan 0.000 0.493 143 M N 0.348 119.906 119.600 -0.071 0.000 2.117 143 M HA -0.028 4.452 4.480 0.000 0.000 0.262 143 M C 1.737 177.996 176.300 -0.067 0.000 1.065 143 M CA 1.654 56.925 55.300 -0.048 0.000 1.114 143 M CB -0.190 32.405 32.600 -0.009 0.000 1.361 143 M HN 0.176 nan 8.290 nan 0.000 0.408 144 I N 0.440 120.972 120.570 -0.063 0.000 2.193 144 I HA -0.213 3.957 4.170 0.000 0.000 0.240 144 I C 2.374 178.452 176.117 -0.065 0.000 1.084 144 I CA 1.351 62.624 61.300 -0.045 0.000 1.365 144 I CB -1.604 36.400 38.000 0.006 0.000 1.064 144 I HN 0.283 nan 8.210 nan 0.000 0.410 145 K N 1.656 122.020 120.400 -0.059 0.000 2.002 145 K HA -0.180 4.141 4.320 0.000 0.000 0.209 145 K C 1.431 177.987 176.600 -0.073 0.000 1.048 145 K CA 1.885 58.137 56.287 -0.058 0.000 0.930 145 K CB -0.243 32.229 32.500 -0.047 0.000 0.714 145 K HN 0.244 nan 8.250 nan 0.000 0.438 146 D N -1.800 118.559 120.400 -0.068 0.000 2.354 146 D HA 0.101 4.741 4.640 0.000 0.000 0.209 146 D C 1.399 177.657 176.300 -0.070 0.000 1.015 146 D CA 0.947 54.907 54.000 -0.066 0.000 0.867 146 D CB 0.646 41.417 40.800 -0.048 0.000 0.933 146 D HN 0.444 nan 8.370 nan 0.000 0.520 147 G N -0.088 108.664 108.800 -0.081 0.000 2.768 147 G HA2 0.137 4.097 3.960 0.000 0.000 0.201 147 G HA3 0.137 4.097 3.960 0.000 0.000 0.201 147 G C 1.204 176.030 174.900 -0.123 0.000 1.089 147 G CA -0.097 44.949 45.100 -0.091 0.000 0.787 147 G HN 0.183 nan 8.290 nan 0.000 0.547 148 L N 1.114 122.237 121.223 -0.168 0.000 3.016 148 L HA 0.324 4.664 4.340 0.000 0.000 0.267 148 L C -0.141 176.504 176.870 -0.375 0.000 1.182 148 L CA 0.062 54.709 54.840 -0.322 0.000 0.997 148 L CB 1.250 43.050 42.059 -0.432 0.000 1.354 148 L HN -0.073 nan 8.230 nan 0.000 0.569 149 T N -0.471 113.972 114.554 -0.186 0.000 2.797 149 T HA 0.221 4.571 4.350 0.000 0.000 0.279 149 T C -0.648 173.992 174.700 -0.101 0.000 0.991 149 T CA -0.402 61.633 62.100 -0.109 0.000 0.979 149 T CB 2.276 71.106 68.868 -0.064 0.000 0.943 149 T HN -0.069 nan 8.240 nan 0.000 0.444 150 D N 1.644 122.006 120.400 -0.064 0.000 2.390 150 D HA 0.399 5.039 4.640 0.000 0.000 0.249 150 D C 1.025 177.190 176.300 -0.224 0.000 1.144 150 D CA -0.223 53.723 54.000 -0.091 0.000 0.880 150 D CB 0.859 41.650 40.800 -0.015 0.000 1.182 150 D HN 0.540 nan 8.370 nan 0.000 0.451 151 A N 3.153 125.723 122.820 -0.416 0.000 2.067 151 A HA -0.029 4.291 4.320 0.000 0.000 0.217 151 A C 1.360 178.521 177.584 -0.706 0.000 1.156 151 A CA 0.737 52.394 52.037 -0.634 0.000 0.683 151 A CB -0.400 18.068 19.000 -0.887 0.000 0.808 151 A HN 0.629 nan 8.150 nan 0.000 0.455 152 F N -3.263 116.552 119.950 -0.226 0.000 2.505 152 F HA 0.201 4.728 4.527 0.000 0.000 0.289 152 F C 1.527 176.921 175.800 -0.677 0.000 1.101 152 F CA 0.522 58.270 58.000 -0.420 0.000 1.446 152 F CB -0.098 38.634 39.000 -0.446 0.000 1.123 152 F HN 0.222 nan 8.300 nan 0.000 0.564 153 Y N -0.907 119.271 120.300 -0.204 0.000 2.426 153 Y HA 0.430 4.980 4.550 -0.000 0.000 0.249 153 Y C 1.881 177.480 175.900 -0.502 0.000 1.103 153 Y CA -0.040 57.798 58.100 -0.437 0.000 1.256 153 Y CB 0.478 38.439 38.460 -0.832 0.000 1.208 153 Y HN 0.054 nan 8.280 nan 0.000 0.519 154 G N 0.218 108.847 108.800 -0.285 0.000 2.159 154 G HA2 -0.324 3.636 3.960 0.000 0.000 0.256 154 G HA3 -0.324 3.636 3.960 0.000 0.000 0.256 154 G C -0.206 174.683 174.900 -0.018 0.000 0.977 154 G CA 0.471 45.490 45.100 -0.135 0.000 0.652 154 G HN 0.387 nan 8.290 nan 0.000 0.531 155 Y N -0.765 119.600 120.300 0.109 0.000 2.534 155 Y HA 0.821 5.371 4.550 -0.000 0.000 0.329 155 Y C 0.484 176.443 175.900 0.099 0.000 1.154 155 Y CA -3.060 55.108 58.100 0.114 0.000 1.192 155 Y CB 0.410 38.937 38.460 0.110 0.000 1.275 155 Y HN 0.250 nan 8.280 nan 0.000 0.491 156 H N 2.632 121.882 119.070 0.300 0.000 2.771 156 H HA 0.090 4.646 4.556 0.000 0.000 0.364 156 H C 1.085 176.422 175.328 0.015 0.000 1.133 156 H CA 0.212 56.355 56.048 0.158 0.000 1.423 156 H CB 1.111 31.014 29.762 0.236 0.000 1.425 156 H HN 0.837 nan 8.280 nan 0.000 0.606 157 M N 3.068 122.663 119.600 -0.008 0.000 2.267 157 M HA -0.112 4.368 4.480 0.000 0.000 0.263 157 M C 2.207 178.275 176.300 -0.386 0.000 1.063 157 M CA 1.302 56.548 55.300 -0.090 0.000 1.090 157 M CB -1.305 31.267 32.600 -0.047 0.000 1.392 157 M HN 0.766 nan 8.290 nan 0.000 0.422 158 G N -0.372 108.191 108.800 -0.394 0.000 2.470 158 G HA2 -0.164 3.797 3.960 0.000 0.000 0.220 158 G HA3 -0.164 3.797 3.960 0.000 0.000 0.220 158 G C 1.516 176.017 174.900 -0.665 0.000 1.121 158 G CA 1.266 45.748 45.100 -1.031 0.000 0.766 158 G HN 0.411 nan 8.290 nan 0.000 0.553 159 T N 0.919 115.191 114.554 -0.469 0.000 2.857 159 T HA -0.131 4.219 4.350 0.000 0.000 0.266 159 T C 2.815 177.243 174.700 -0.454 0.000 1.048 159 T CA 1.929 63.767 62.100 -0.437 0.000 1.139 159 T CB -0.472 67.978 68.868 -0.697 0.000 0.874 159 T HN 0.569 nan 8.240 nan 0.000 0.455 160 T N 0.715 115.047 114.554 -0.370 0.000 2.915 160 T HA 0.113 4.463 4.350 0.000 0.000 0.269 160 T C 2.194 176.708 174.700 -0.310 0.000 1.071 160 T CA 0.993 62.937 62.100 -0.260 0.000 1.132 160 T CB -0.408 68.373 68.868 -0.145 0.000 0.878 160 T HN 0.306 nan 8.240 nan 0.000 0.479 161 A N 1.591 124.131 122.820 -0.466 0.000 1.929 161 A HA 0.018 4.338 4.320 0.000 0.000 0.216 161 A C 2.443 179.929 177.584 -0.164 0.000 1.176 161 A CA 1.031 52.843 52.037 -0.376 0.000 0.628 161 A CB -0.418 18.281 19.000 -0.502 0.000 0.816 161 A HN 0.457 nan 8.150 nan 0.000 0.444 162 E N 0.676 120.780 120.200 -0.160 0.000 2.110 162 E HA -0.158 4.192 4.350 0.000 0.000 0.193 162 E C 1.540 178.088 176.600 -0.087 0.000 0.988 162 E CA 1.003 57.351 56.400 -0.087 0.000 0.804 162 E CB -0.348 29.299 29.700 -0.090 0.000 0.745 162 E HN 0.568 nan 8.360 nan 0.000 0.458 163 N N 0.545 119.165 118.700 -0.134 0.000 2.084 163 N HA -0.114 4.626 4.740 0.000 0.000 0.190 163 N C 2.058 177.561 175.510 -0.011 0.000 1.030 163 N CA 0.832 53.827 53.050 -0.092 0.000 0.849 163 N CB -0.473 37.941 38.487 -0.122 0.000 1.012 163 N HN 0.008 nan 8.380 nan 0.000 0.423 164 V N 1.566 121.476 119.914 -0.007 0.000 2.427 164 V HA -0.141 3.979 4.120 0.000 0.000 0.248 164 V C 2.392 178.574 176.094 0.147 0.000 1.051 164 V CA 1.613 63.970 62.300 0.095 0.000 1.048 164 V CB -0.934 30.866 31.823 -0.039 0.000 0.666 164 V HN 0.283 nan 8.190 nan 0.000 0.456 165 A N 0.027 122.877 122.820 0.050 0.000 1.877 165 A HA -0.236 4.084 4.320 0.000 0.000 0.216 165 A C 2.301 179.936 177.584 0.085 0.000 1.186 165 A CA 2.008 54.083 52.037 0.063 0.000 0.620 165 A CB -0.392 18.627 19.000 0.031 0.000 0.822 165 A HN 0.545 nan 8.150 nan 0.000 0.443 166 K N -0.838 119.593 120.400 0.051 0.000 2.057 166 K HA -0.154 4.166 4.320 0.000 0.000 0.206 166 K C 2.410 179.028 176.600 0.031 0.000 1.050 166 K CA 1.445 57.750 56.287 0.030 0.000 0.935 166 K CB -0.185 32.315 32.500 -0.001 0.000 0.715 166 K HN 0.620 nan 8.250 nan 0.000 0.439 167 Q N -0.433 119.397 119.800 0.050 0.000 2.084 167 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 167 Q C 0.911 176.848 176.000 -0.106 0.000 0.978 167 Q CA 1.534 57.324 55.803 -0.021 0.000 0.844 167 Q CB 0.066 28.820 28.738 0.027 0.000 0.898 167 Q HN 0.403 nan 8.270 nan 0.000 0.426 168 W N 0.734 122.008 121.300 -0.043 0.000 3.316 168 W HA 0.220 4.880 4.660 0.000 0.000 0.327 168 W C -0.179 176.321 176.519 -0.031 0.000 1.232 168 W CA -0.176 57.145 57.345 -0.040 0.000 1.805 168 W CB 0.442 29.874 29.460 -0.047 0.000 1.090 168 W HN 0.144 nan 8.180 nan 0.000 0.654 169 Q N 0.541 120.416 119.800 0.126 0.000 2.439 169 Q HA -0.216 4.124 4.340 0.000 0.000 0.325 169 Q C -0.546 175.508 176.000 0.090 0.000 1.372 169 Q CA 0.519 56.367 55.803 0.075 0.000 0.909 169 Q CB -2.083 26.676 28.738 0.036 0.000 1.167 169 Q HN 0.345 nan 8.270 nan 0.000 0.418 170 L N 1.239 122.520 121.223 0.098 0.000 2.257 170 L HA 0.286 4.627 4.340 0.000 0.000 0.290 170 L C 1.033 177.934 176.870 0.051 0.000 1.044 170 L CA -0.418 54.463 54.840 0.070 0.000 0.810 170 L CB 1.248 43.337 42.059 0.049 0.000 1.193 170 L HN 0.252 nan 8.230 nan 0.000 0.425 171 S N 2.142 117.870 115.700 0.047 0.000 2.600 171 S HA 0.145 4.615 4.470 0.000 0.000 0.265 171 S C 1.034 175.661 174.600 0.045 0.000 1.325 171 S CA -0.593 57.633 58.200 0.042 0.000 1.002 171 S CB 1.433 64.656 63.200 0.039 0.000 0.921 171 S HN 0.692 nan 8.310 nan 0.000 0.554 172 R N 1.008 121.533 120.500 0.043 0.000 2.083 172 R HA -0.121 4.219 4.340 0.000 0.000 0.237 172 R C 1.283 177.613 176.300 0.050 0.000 1.137 172 R CA 2.344 58.472 56.100 0.047 0.000 0.951 172 R CB -1.178 29.146 30.300 0.040 0.000 0.851 172 R HN 0.794 nan 8.270 nan 0.000 0.434 173 D N 0.033 120.460 120.400 0.044 0.000 2.117 173 D HA -0.177 4.463 4.640 0.000 0.000 0.197 173 D C 1.691 178.026 176.300 0.058 0.000 0.987 173 D CA 1.564 55.591 54.000 0.045 0.000 0.829 173 D CB -0.287 40.536 40.800 0.037 0.000 0.961 173 D HN 0.560 nan 8.370 nan 0.000 0.460 174 E N 0.609 120.845 120.200 0.059 0.000 2.077 174 E HA -0.207 4.143 4.350 0.000 0.000 0.193 174 E C 1.921 178.579 176.600 0.098 0.000 0.989 174 E CA 0.976 57.419 56.400 0.072 0.000 0.800 174 E CB 0.079 29.814 29.700 0.058 0.000 0.746 174 E HN 0.276 nan 8.360 nan 0.000 0.452 175 Q N 0.062 119.910 119.800 0.081 0.000 2.119 175 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 175 Q C 1.714 177.803 176.000 0.149 0.000 0.972 175 Q CA 1.498 57.362 55.803 0.101 0.000 0.847 175 Q CB 0.076 28.858 28.738 0.073 0.000 0.903 175 Q HN 0.316 nan 8.270 nan 0.000 0.433 176 D N 0.419 120.882 120.400 0.106 0.000 2.144 176 D HA -0.096 4.544 4.640 0.000 0.000 0.200 176 D C 1.720 178.073 176.300 0.089 0.000 0.978 176 D CA 1.210 55.262 54.000 0.088 0.000 0.833 176 D CB -0.189 40.645 40.800 0.057 0.000 0.961 176 D HN 0.258 nan 8.370 nan 0.000 0.470 177 A N 0.156 123.035 122.820 0.098 0.000 1.902 177 A HA -0.157 4.163 4.320 0.000 0.000 0.217 177 A C 2.088 179.736 177.584 0.106 0.000 1.181 177 A CA 0.924 53.012 52.037 0.085 0.000 0.623 177 A CB -0.972 18.079 19.000 0.085 0.000 0.818 177 A HN 0.274 nan 8.150 nan 0.000 0.443 178 F N 0.798 120.758 119.950 0.017 0.000 2.146 178 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 178 F C 2.512 178.318 175.800 0.010 0.000 1.096 178 F CA 1.181 59.192 58.000 0.017 0.000 1.275 178 F CB -0.284 38.731 39.000 0.024 0.000 1.008 178 F HN 0.255 nan 8.300 nan 0.000 0.480 179 A N -0.103 122.821 122.820 0.173 0.000 1.858 179 A HA -0.144 4.176 4.320 0.000 0.000 0.216 179 A C 2.286 179.840 177.584 -0.049 0.000 1.190 179 A CA 2.043 54.120 52.037 0.066 0.000 0.617 179 A CB -1.402 17.657 19.000 0.098 0.000 0.827 179 A HN 0.254 nan 8.150 nan 0.000 0.443 180 V N -0.033 119.863 119.914 -0.030 0.000 2.287 180 V HA -0.282 3.838 4.120 0.000 0.000 0.248 180 V C 3.070 179.107 176.094 -0.095 0.000 1.053 180 V CA 2.059 64.328 62.300 -0.053 0.000 1.027 180 V CB -1.298 30.509 31.823 -0.026 0.000 0.646 180 V HN 0.633 nan 8.190 nan 0.000 0.447 181 A N -0.829 121.915 122.820 -0.126 0.000 1.908 181 A HA -0.256 4.064 4.320 0.000 0.000 0.218 181 A C 2.556 180.007 177.584 -0.221 0.000 1.181 181 A CA 2.290 54.227 52.037 -0.166 0.000 0.627 181 A CB -0.812 18.074 19.000 -0.189 0.000 0.818 181 A HN 0.485 nan 8.150 nan 0.000 0.445 182 S N -1.120 114.393 115.700 -0.313 0.000 2.368 182 S HA -0.194 4.276 4.470 0.000 0.000 0.225 182 S C 2.212 176.722 174.600 -0.150 0.000 1.030 182 S CA 1.565 59.602 58.200 -0.270 0.000 0.999 182 S CB -0.359 62.662 63.200 -0.299 0.000 0.844 182 S HN 0.601 nan 8.310 nan 0.000 0.459 183 Q N 1.092 120.811 119.800 -0.134 0.000 2.050 183 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 183 Q C 1.977 177.908 176.000 -0.114 0.000 0.980 183 Q CA 1.529 57.259 55.803 -0.120 0.000 0.840 183 Q CB -0.825 27.843 28.738 -0.118 0.000 0.898 183 Q HN 0.710 nan 8.270 nan 0.000 0.424 184 N N 0.458 119.095 118.700 -0.105 0.000 2.142 184 N HA -0.120 4.620 4.740 0.000 0.000 0.186 184 N C 1.746 177.206 175.510 -0.083 0.000 1.023 184 N CA 0.722 53.718 53.050 -0.091 0.000 0.852 184 N CB 0.028 38.470 38.487 -0.076 0.000 0.998 184 N HN 0.173 nan 8.380 nan 0.000 0.424 185 K N 0.749 121.098 120.400 -0.086 0.000 2.097 185 K HA -0.030 4.291 4.320 0.000 0.000 0.205 185 K C 2.119 178.698 176.600 -0.035 0.000 1.050 185 K CA 1.047 57.292 56.287 -0.070 0.000 0.938 185 K CB -0.045 32.406 32.500 -0.082 0.000 0.718 185 K HN 0.155 nan 8.250 nan 0.000 0.442 186 A N 1.421 124.238 122.820 -0.006 0.000 1.897 186 A HA -0.177 4.143 4.320 0.000 0.000 0.215 186 A C 2.052 179.683 177.584 0.079 0.000 1.181 186 A CA 1.274 53.378 52.037 0.112 0.000 0.620 186 A CB -0.327 18.713 19.000 0.068 0.000 0.821 186 A HN 0.337 nan 8.150 nan 0.000 0.443 187 E N -0.004 120.153 120.200 -0.071 0.000 2.077 187 E HA -0.132 4.218 4.350 0.000 0.000 0.193 187 E C 2.143 178.692 176.600 -0.086 0.000 0.989 187 E CA 0.988 57.287 56.400 -0.168 0.000 0.800 187 E CB -0.214 29.319 29.700 -0.279 0.000 0.746 187 E HN 0.525 nan 8.360 nan 0.000 0.452 188 A N 1.284 124.060 122.820 -0.073 0.000 1.877 188 A HA -0.094 4.226 4.320 0.000 0.000 0.216 188 A C 2.401 179.929 177.584 -0.093 0.000 1.186 188 A CA 1.808 53.804 52.037 -0.069 0.000 0.620 188 A CB -0.771 18.187 19.000 -0.069 0.000 0.822 188 A HN 0.404 nan 8.150 nan 0.000 0.443 189 A N -0.757 121.983 122.820 -0.134 0.000 1.877 189 A HA -0.246 4.074 4.320 0.000 0.000 0.216 189 A C 2.224 179.633 177.584 -0.293 0.000 1.186 189 A CA 1.951 53.802 52.037 -0.311 0.000 0.620 189 A CB -0.685 17.985 19.000 -0.550 0.000 0.822 189 A HN 0.674 nan 8.150 nan 0.000 0.443 190 Q N -0.251 119.530 119.800 -0.032 0.000 2.002 190 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 190 Q C 2.039 178.076 176.000 0.061 0.000 0.988 190 Q CA 2.057 57.960 55.803 0.167 0.000 0.843 190 Q CB -0.171 28.714 28.738 0.245 0.000 0.908 190 Q HN 0.647 nan 8.270 nan 0.000 0.420 191 K N 0.054 120.473 120.400 0.032 0.000 2.147 191 K HA -0.140 4.180 4.320 0.000 0.000 0.205 191 K C 1.409 178.005 176.600 -0.006 0.000 1.049 191 K CA 1.309 57.614 56.287 0.029 0.000 0.936 191 K CB 0.031 32.548 32.500 0.028 0.000 0.722 191 K HN 0.299 nan 8.250 nan 0.000 0.446 192 D N -0.435 119.937 120.400 -0.045 0.000 2.363 192 D HA -0.004 4.636 4.640 0.000 0.000 0.220 192 D C 0.906 177.164 176.300 -0.069 0.000 0.994 192 D CA 0.805 54.768 54.000 -0.061 0.000 0.890 192 D CB 0.251 40.998 40.800 -0.088 0.000 0.906 192 D HN 0.399 nan 8.370 nan 0.000 0.530 193 G N 1.122 109.883 108.800 -0.066 0.000 2.160 193 G HA2 -0.362 3.598 3.960 0.000 0.000 0.244 193 G HA3 -0.362 3.598 3.960 0.000 0.000 0.244 193 G C 1.078 175.915 174.900 -0.105 0.000 1.022 193 G CA 0.050 45.120 45.100 -0.051 0.000 0.741 193 G HN 0.323 nan 8.290 nan 0.000 0.508 194 R N -1.169 119.191 120.500 -0.233 0.000 2.236 194 R HA 0.171 4.511 4.340 0.000 0.000 0.208 194 R C 1.424 177.526 176.300 -0.330 0.000 1.036 194 R CA 0.882 56.793 56.100 -0.315 0.000 1.001 194 R CB -0.119 29.917 30.300 -0.439 0.000 0.896 194 R HN 0.439 nan 8.270 nan 0.000 0.464 195 F N 0.570 120.491 119.950 -0.047 0.000 2.765 195 F HA 0.152 4.679 4.527 0.000 0.000 0.302 195 F C 2.071 177.804 175.800 -0.113 0.000 1.111 195 F CA 0.082 58.038 58.000 -0.072 0.000 1.359 195 F CB -0.079 38.897 39.000 -0.041 0.000 1.097 195 F HN -0.156 nan 8.300 nan 0.000 0.577 196 K N 0.606 121.025 120.400 0.030 0.000 2.057 196 K HA -0.159 4.162 4.320 0.000 0.000 0.206 196 K C 1.447 177.980 176.600 -0.111 0.000 1.050 196 K CA 1.703 57.980 56.287 -0.017 0.000 0.935 196 K CB -0.032 32.459 32.500 -0.014 0.000 0.715 196 K HN 0.045 nan 8.250 nan 0.000 0.439 197 D N 0.807 121.092 120.400 -0.193 0.000 2.097 197 D HA -0.190 4.450 4.640 0.000 0.000 0.195 197 D C 1.893 177.695 176.300 -0.829 0.000 0.989 197 D CA 1.546 55.326 54.000 -0.366 0.000 0.827 197 D CB -0.117 40.533 40.800 -0.249 0.000 0.966 197 D HN 0.539 nan 8.370 nan 0.000 0.456 198 E N 0.654 120.254 120.200 -1.000 0.000 2.107 198 E HA -0.097 4.253 4.350 0.000 0.000 0.191 198 E C 0.922 177.326 176.600 -0.326 0.000 0.982 198 E CA 0.333 56.145 56.400 -0.979 0.000 0.809 198 E CB -0.165 29.253 29.700 -0.471 0.000 0.756 198 E HN 0.226 nan 8.360 nan 0.000 0.459 199 I N 2.549 123.017 120.570 -0.169 0.000 2.556 199 I HA 0.009 4.179 4.170 0.000 0.000 0.284 199 I C -0.055 176.040 176.117 -0.036 0.000 1.114 199 I CA -0.292 60.977 61.300 -0.053 0.000 1.418 199 I CB 1.391 39.392 38.000 0.003 0.000 1.394 199 I HN -0.009 nan 8.210 nan 0.000 0.552 200 V N 9.076 128.994 119.914 0.006 0.000 2.483 200 V HA 0.471 4.591 4.120 0.000 0.000 0.295 200 V C -2.176 173.961 176.094 0.071 0.000 1.035 200 V CA -2.066 60.252 62.300 0.030 0.000 0.896 200 V CB 1.853 33.698 31.823 0.036 0.000 0.986 200 V HN 0.531 nan 8.190 nan 0.000 0.447 201 P HA 0.204 nan 4.420 nan 0.000 0.269 201 P C -1.384 176.007 177.300 0.151 0.000 1.209 201 P CA 0.168 63.331 63.100 0.105 0.000 0.776 201 P CB 0.252 31.986 31.700 0.057 0.000 0.876 202 F N 2.992 122.973 119.950 0.051 0.000 2.482 202 F HA 0.440 4.967 4.527 0.000 0.000 0.331 202 F C -0.606 175.226 175.800 0.054 0.000 1.115 202 F CA -1.065 56.943 58.000 0.014 0.000 0.955 202 F CB 0.887 39.848 39.000 -0.066 0.000 1.136 202 F HN 0.071 nan 8.300 nan 0.000 0.452 203 I N 7.340 127.520 120.570 -0.651 0.000 2.312 203 I HA 0.184 4.354 4.170 0.000 0.000 0.291 203 I C -0.357 175.448 176.117 -0.520 0.000 1.031 203 I CA -0.644 60.411 61.300 -0.408 0.000 1.293 203 I CB 0.893 38.699 38.000 -0.323 0.000 1.403 203 I HN 0.237 nan 8.210 nan 0.000 0.484 204 V N 7.675 127.575 119.914 -0.023 0.000 2.387 204 V HA 0.110 4.230 4.120 0.000 0.000 0.260 204 V C 0.877 176.988 176.094 0.029 0.000 1.054 204 V CA -0.793 61.598 62.300 0.151 0.000 0.967 204 V CB 0.105 32.106 31.823 0.297 0.000 1.036 204 V HN 0.565 nan 8.190 nan 0.000 0.481 205 K N 3.793 124.186 120.400 -0.011 0.000 2.448 205 K HA 0.356 4.676 4.320 0.000 0.000 0.278 205 K C 0.497 177.106 176.600 0.015 0.000 1.009 205 K CA 0.259 56.535 56.287 -0.019 0.000 0.995 205 K CB 1.281 33.766 32.500 -0.026 0.000 0.917 205 K HN 0.845 nan 8.250 nan 0.000 0.481 206 G N 1.244 110.047 108.800 0.005 0.000 3.015 206 G HA2 0.384 4.344 3.960 0.000 0.000 0.281 206 G HA3 0.384 4.344 3.960 0.000 0.000 0.281 206 G C 0.378 175.281 174.900 0.005 0.000 1.386 206 G CA -0.550 44.556 45.100 0.011 0.000 0.959 206 G HN 0.506 nan 8.290 nan 0.000 0.522 207 R N -0.776 119.728 120.500 0.006 0.000 2.276 207 R HA 0.234 4.574 4.340 0.000 0.000 0.195 207 R C 0.815 177.116 176.300 0.001 0.000 0.908 207 R CA 0.265 56.367 56.100 0.003 0.000 1.083 207 R CB 0.226 30.529 30.300 0.005 0.000 1.182 207 R HN 0.415 nan 8.270 nan 0.000 0.608 208 K N 1.136 121.538 120.400 0.002 0.000 2.498 208 K HA 0.325 4.645 4.320 0.000 0.000 0.207 208 K C -0.352 176.248 176.600 -0.000 0.000 1.033 208 K CA 0.327 56.614 56.287 0.000 0.000 1.138 208 K CB 1.323 33.823 32.500 0.000 0.000 0.860 208 K HN 0.401 nan 8.250 nan 0.000 0.490 209 G N 1.256 110.056 108.800 0.000 0.000 2.312 209 G HA2 -0.068 3.892 3.960 0.000 0.000 0.322 209 G HA3 -0.068 3.892 3.960 0.000 0.000 0.322 209 G C -1.721 173.179 174.900 0.001 0.000 1.645 209 G CA -1.067 44.033 45.100 -0.001 0.000 0.919 209 G HN -0.044 nan 8.290 nan 0.000 0.699 210 D N -0.050 120.347 120.400 -0.005 0.000 2.344 210 D HA 0.636 5.276 4.640 0.000 0.000 0.244 210 D C 0.535 176.837 176.300 0.003 0.000 1.134 210 D CA 0.372 54.368 54.000 -0.007 0.000 0.930 210 D CB 1.419 42.203 40.800 -0.026 0.000 1.175 210 D HN 0.431 nan 8.370 nan 0.000 0.437 211 I N 0.763 121.343 120.570 0.016 0.000 2.512 211 I HA 0.119 4.289 4.170 0.000 0.000 0.287 211 I C -0.361 175.787 176.117 0.053 0.000 1.069 211 I CA -0.546 60.775 61.300 0.034 0.000 1.056 211 I CB 2.058 40.088 38.000 0.050 0.000 1.229 211 I HN 0.010 nan 8.210 nan 0.000 0.429 212 T N 5.642 120.221 114.554 0.041 0.000 2.728 212 T HA 0.363 4.713 4.350 0.000 0.000 0.296 212 T C -0.018 174.741 174.700 0.097 0.000 0.940 212 T CA -0.385 61.750 62.100 0.057 0.000 1.013 212 T CB 0.969 69.853 68.868 0.026 0.000 0.912 212 T HN 0.173 nan 8.240 nan 0.000 0.484 213 V N 4.665 124.689 119.914 0.184 0.000 2.370 213 V HA 0.358 4.479 4.120 0.000 0.000 0.279 213 V C 0.303 176.510 176.094 0.187 0.000 1.029 213 V CA -0.699 61.711 62.300 0.183 0.000 0.870 213 V CB 1.236 33.217 31.823 0.263 0.000 0.984 213 V HN 1.005 nan 8.190 nan 0.000 0.451 214 D N 2.488 122.955 120.400 0.111 0.000 2.562 214 D HA 0.405 5.045 4.640 0.000 0.000 0.246 214 D C 0.030 176.372 176.300 0.070 0.000 1.347 214 D CA 0.121 54.179 54.000 0.096 0.000 0.800 214 D CB 0.858 41.700 40.800 0.070 0.000 1.111 214 D HN 0.571 nan 8.370 nan 0.000 0.508 215 A N 0.061 122.914 122.820 0.055 0.000 2.435 215 A HA 0.517 4.837 4.320 0.000 0.000 0.304 215 A C -0.963 176.626 177.584 0.009 0.000 1.064 215 A CA -0.785 51.278 52.037 0.043 0.000 0.727 215 A CB 1.240 20.271 19.000 0.052 0.000 1.284 215 A HN -0.020 nan 8.150 nan 0.000 0.415 216 D N 2.157 122.546 120.400 -0.019 0.000 2.342 216 D HA 0.083 4.723 4.640 0.000 0.000 0.260 216 D C 1.163 177.467 176.300 0.007 0.000 1.278 216 D CA 0.364 54.334 54.000 -0.049 0.000 0.910 216 D CB 0.939 41.643 40.800 -0.160 0.000 1.079 216 D HN 0.760 nan 8.370 nan 0.000 0.496 217 E N 1.775 121.976 120.200 0.002 0.000 2.299 217 E HA -0.211 4.139 4.350 0.000 0.000 0.193 217 E C 1.267 177.925 176.600 0.097 0.000 0.998 217 E CA 0.353 56.769 56.400 0.026 0.000 0.851 217 E CB -0.143 29.533 29.700 -0.040 0.000 0.795 217 E HN 0.433 nan 8.360 nan 0.000 0.492 218 Y N 1.907 122.185 120.300 -0.036 0.000 2.561 218 Y HA 0.190 4.740 4.550 -0.000 0.000 0.291 218 Y C 0.503 176.398 175.900 -0.007 0.000 1.141 218 Y CA -0.417 57.672 58.100 -0.018 0.000 1.303 218 Y CB 0.183 38.630 38.460 -0.022 0.000 1.015 218 Y HN -0.096 nan 8.280 nan 0.000 0.547 219 I N 4.452 125.002 120.570 -0.033 0.000 2.505 219 I HA 0.026 4.196 4.170 0.000 0.000 0.287 219 I C 0.130 176.204 176.117 -0.072 0.000 1.104 219 I CA 0.184 61.416 61.300 -0.113 0.000 1.387 219 I CB 0.203 38.149 38.000 -0.090 0.000 1.404 219 I HN 0.088 nan 8.210 nan 0.000 0.528 220 R N 4.848 125.264 120.500 -0.141 0.000 2.404 220 R HA 0.496 4.836 4.340 0.000 0.000 0.291 220 R C -1.044 175.239 176.300 -0.027 0.000 1.025 220 R CA -0.836 55.252 56.100 -0.020 0.000 0.991 220 R CB 0.729 30.973 30.300 -0.093 0.000 1.053 220 R HN 0.449 nan 8.270 nan 0.000 0.479 221 H N 0.512 119.548 119.070 -0.057 0.000 2.467 221 H HA 0.333 4.889 4.556 0.000 0.000 0.326 221 H C 0.773 176.079 175.328 -0.036 0.000 1.094 221 H CA 0.307 56.332 56.048 -0.038 0.000 1.253 221 H CB 1.784 31.530 29.762 -0.027 0.000 1.439 221 H HN 1.006 nan 8.280 nan 0.000 0.479 222 G N 1.928 110.754 108.800 0.044 0.000 2.291 222 G HA2 -0.127 3.833 3.960 0.000 0.000 0.271 222 G HA3 -0.127 3.833 3.960 0.000 0.000 0.271 222 G C 0.206 175.104 174.900 -0.004 0.000 1.099 222 G CA -0.117 44.994 45.100 0.018 0.000 0.919 222 G HN 0.898 nan 8.290 nan 0.000 0.496 223 A N 0.889 123.693 122.820 -0.027 0.000 2.438 223 A HA 0.666 4.986 4.320 0.000 0.000 0.280 223 A C 1.089 178.657 177.584 -0.027 0.000 1.160 223 A CA 0.998 53.014 52.037 -0.035 0.000 0.821 223 A CB 0.039 19.003 19.000 -0.059 0.000 1.101 223 A HN 1.875 nan 8.150 nan 0.000 0.515 224 T N 0.760 115.303 114.554 -0.018 0.000 2.922 224 T HA 0.387 4.738 4.350 0.000 0.000 0.285 224 T C 0.927 175.621 174.700 -0.009 0.000 1.005 224 T CA -0.577 61.516 62.100 -0.012 0.000 1.061 224 T CB 0.961 69.825 68.868 -0.007 0.000 1.007 224 T HN 0.453 nan 8.240 nan 0.000 0.502 225 L N 1.012 122.232 121.223 -0.005 0.000 2.156 225 L HA 0.084 4.424 4.340 0.000 0.000 0.208 225 L C 1.835 178.708 176.870 0.004 0.000 1.095 225 L CA 1.763 56.604 54.840 0.002 0.000 0.770 225 L CB -0.947 41.115 42.059 0.006 0.000 0.914 225 L HN 0.729 nan 8.230 nan 0.000 0.439 226 D N -0.609 119.792 120.400 0.002 0.000 2.087 226 D HA -0.197 4.443 4.640 0.000 0.000 0.192 226 D C 2.396 178.696 176.300 0.001 0.000 0.993 226 D CA 1.887 55.889 54.000 0.002 0.000 0.828 226 D CB -0.421 40.380 40.800 0.001 0.000 0.968 226 D HN 0.521 nan 8.370 nan 0.000 0.448 227 S N -0.187 115.512 115.700 -0.002 0.000 2.419 227 S HA -0.181 4.289 4.470 0.000 0.000 0.233 227 S C 1.948 176.545 174.600 -0.004 0.000 1.016 227 S CA 1.006 59.203 58.200 -0.005 0.000 0.974 227 S CB -0.252 62.943 63.200 -0.009 0.000 0.786 227 S HN 0.079 nan 8.310 nan 0.000 0.492 228 M N 2.562 122.161 119.600 -0.001 0.000 2.099 228 M HA 0.260 4.740 4.480 0.000 0.000 0.262 228 M C 2.210 178.516 176.300 0.011 0.000 1.067 228 M CA 1.552 56.855 55.300 0.004 0.000 1.124 228 M CB -0.937 31.668 32.600 0.009 0.000 1.353 228 M HN 0.407 nan 8.290 nan 0.000 0.410 229 A N -0.876 121.951 122.820 0.011 0.000 2.119 229 A HA -0.087 4.233 4.320 0.000 0.000 0.217 229 A C 2.036 179.625 177.584 0.009 0.000 1.153 229 A CA 1.170 53.216 52.037 0.014 0.000 0.692 229 A CB -0.640 18.369 19.000 0.014 0.000 0.799 229 A HN 0.552 nan 8.150 nan 0.000 0.458 230 K N -0.483 119.919 120.400 0.004 0.000 2.432 230 K HA 0.168 4.488 4.320 0.000 0.000 0.196 230 K C -0.130 176.469 176.600 -0.002 0.000 1.038 230 K CA -0.029 56.259 56.287 0.001 0.000 0.986 230 K CB -0.162 32.337 32.500 -0.001 0.000 0.782 230 K HN 0.436 nan 8.250 nan 0.000 0.485 231 L N 1.742 122.964 121.223 -0.002 0.000 2.426 231 L HA 0.099 4.439 4.340 0.000 0.000 0.271 231 L C 0.452 177.317 176.870 -0.009 0.000 1.169 231 L CA -0.242 54.593 54.840 -0.008 0.000 0.836 231 L CB 0.404 42.459 42.059 -0.007 0.000 1.112 231 L HN -0.013 nan 8.230 nan 0.000 0.465 232 R N 2.518 123.005 120.500 -0.021 0.000 2.490 232 R HA 0.275 4.616 4.340 0.000 0.000 0.278 232 R C -2.242 174.037 176.300 -0.035 0.000 1.069 232 R CA -1.469 54.616 56.100 -0.025 0.000 1.080 232 R CB 0.318 30.598 30.300 -0.033 0.000 1.030 232 R HN 0.336 nan 8.270 nan 0.000 0.491 233 P HA -0.061 nan 4.420 nan 0.000 0.264 233 P C -0.559 176.681 177.300 -0.100 0.000 1.183 233 P CA 0.398 63.486 63.100 -0.019 0.000 0.763 233 P CB 0.992 32.698 31.700 0.010 0.000 0.807 234 A N 2.256 124.960 122.820 -0.195 0.000 1.943 234 A HA 0.048 4.368 4.320 0.000 0.000 0.213 234 A C 1.130 178.286 177.584 -0.715 0.000 1.181 234 A CA 1.027 52.724 52.037 -0.566 0.000 0.653 234 A CB -0.733 17.702 19.000 -0.943 0.000 0.833 234 A HN 0.522 nan 8.150 nan 0.000 0.451 235 F N -1.024 118.906 119.950 -0.033 0.000 2.752 235 F HA 0.301 4.828 4.527 0.001 0.000 0.310 235 F C 0.031 175.819 175.800 -0.019 0.000 1.097 235 F CA -0.357 57.624 58.000 -0.032 0.000 1.238 235 F CB 0.741 39.724 39.000 -0.028 0.000 1.061 235 F HN 0.069 nan 8.300 nan 0.000 0.591 236 D N -0.056 120.421 120.400 0.127 0.000 2.602 236 D HA 0.233 4.873 4.640 0.000 0.000 0.245 236 D C 0.317 176.638 176.300 0.036 0.000 1.325 236 D CA -0.364 53.679 54.000 0.071 0.000 0.952 236 D CB 1.363 42.201 40.800 0.063 0.000 1.317 236 D HN -0.298 nan 8.370 nan 0.000 0.577 237 K N 1.516 121.928 120.400 0.020 0.000 2.585 237 K HA -0.032 4.288 4.320 0.000 0.000 0.194 237 K C 0.589 177.196 176.600 0.011 0.000 1.037 237 K CA 0.643 56.934 56.287 0.008 0.000 0.964 237 K CB -0.051 32.452 32.500 0.005 0.000 0.787 237 K HN 0.618 nan 8.250 nan 0.000 0.488 238 E N -1.705 118.505 120.200 0.017 0.000 3.428 238 E HA 0.249 4.599 4.350 0.000 0.000 0.191 238 E C 0.392 177.005 176.600 0.022 0.000 0.980 238 E CA -0.511 55.899 56.400 0.016 0.000 1.305 238 E CB 0.435 30.143 29.700 0.013 0.000 1.105 238 E HN 0.053 nan 8.360 nan 0.000 0.455 239 G N -0.244 108.575 108.800 0.032 0.000 2.642 239 G HA2 0.289 4.249 3.960 0.000 0.000 0.291 239 G HA3 0.289 4.249 3.960 0.000 0.000 0.291 239 G C 0.128 175.059 174.900 0.051 0.000 1.345 239 G CA -0.043 45.084 45.100 0.045 0.000 1.043 239 G HN 0.046 nan 8.290 nan 0.000 0.528 240 T N -1.464 113.131 114.554 0.067 0.000 2.955 240 T HA 0.214 4.564 4.350 0.000 0.000 0.251 240 T C 0.643 175.402 174.700 0.099 0.000 1.002 240 T CA 0.022 62.163 62.100 0.069 0.000 0.970 240 T CB 0.050 68.952 68.868 0.057 0.000 1.091 240 T HN 0.174 nan 8.240 nan 0.000 0.495 241 V N 3.525 123.529 119.914 0.150 0.000 2.649 241 V HA 0.553 4.673 4.120 0.000 0.000 0.292 241 V C 0.658 176.878 176.094 0.209 0.000 1.055 241 V CA -0.186 62.249 62.300 0.225 0.000 1.023 241 V CB 1.168 33.200 31.823 0.348 0.000 0.992 241 V HN 0.649 nan 8.190 nan 0.000 0.480 242 T N 0.861 115.512 114.554 0.163 0.000 2.838 242 T HA 0.658 5.008 4.350 0.000 0.000 0.292 242 T C 0.832 175.562 174.700 0.049 0.000 1.113 242 T CA -0.061 62.077 62.100 0.063 0.000 1.008 242 T CB 1.853 70.741 68.868 0.033 0.000 1.259 242 T HN 0.666 nan 8.240 nan 0.000 0.520 243 A N 0.058 122.866 122.820 -0.020 0.000 2.067 243 A HA 0.263 4.583 4.320 0.000 0.000 0.219 243 A C 2.186 179.780 177.584 0.016 0.000 1.158 243 A CA 1.821 53.850 52.037 -0.013 0.000 0.661 243 A CB -1.479 17.499 19.000 -0.036 0.000 0.801 243 A HN 1.131 nan 8.150 nan 0.000 0.452 244 G N 0.873 109.681 108.800 0.014 0.000 2.396 244 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 244 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 244 G C 1.103 176.021 174.900 0.030 0.000 1.166 244 G CA 0.972 46.079 45.100 0.012 0.000 0.793 244 G HN 0.763 nan 8.290 nan 0.000 0.533 245 N N 0.422 119.154 118.700 0.054 0.000 2.322 245 N HA 0.446 5.186 4.740 0.000 0.000 0.194 245 N C 0.372 175.920 175.510 0.063 0.000 1.126 245 N CA 0.358 53.460 53.050 0.087 0.000 0.845 245 N CB 0.371 38.924 38.487 0.111 0.000 0.976 245 N HN 0.333 nan 8.380 nan 0.000 0.475 246 A N 0.066 122.880 122.820 -0.010 0.000 2.311 246 A HA 0.703 5.023 4.320 0.000 0.000 0.334 246 A C 0.368 177.876 177.584 -0.126 0.000 1.139 246 A CA -0.602 51.303 52.037 -0.221 0.000 0.830 246 A CB 0.744 19.555 19.000 -0.316 0.000 1.234 246 A HN 0.370 nan 8.150 nan 0.000 0.483 247 S N 0.411 115.996 115.700 -0.193 0.000 2.617 247 S HA 0.589 5.059 4.470 0.000 0.000 0.259 247 S C 0.632 175.250 174.600 0.029 0.000 1.301 247 S CA 0.007 58.215 58.200 0.013 0.000 0.984 247 S CB 0.667 63.904 63.200 0.062 0.000 0.954 247 S HN 1.456 nan 8.310 nan 0.000 0.572 248 G N -0.730 108.105 108.800 0.058 0.000 2.642 248 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 248 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 248 G C -0.983 173.784 174.900 -0.222 0.000 1.345 248 G CA -1.320 43.701 45.100 -0.132 0.000 1.043 248 G HN 0.727 nan 8.290 nan 0.000 0.528 249 L N 0.681 121.709 121.223 -0.325 0.000 2.272 249 L HA 0.457 4.797 4.340 0.000 0.000 0.289 249 L C -0.482 176.259 176.870 -0.215 0.000 1.032 249 L CA -0.541 54.091 54.840 -0.347 0.000 0.810 249 L CB 1.168 42.761 42.059 -0.776 0.000 1.205 249 L HN 0.457 nan 8.230 nan 0.000 0.422 250 N N 1.012 119.642 118.700 -0.117 0.000 2.494 250 N HA 0.476 5.216 4.740 0.000 0.000 0.270 250 N C -1.761 173.764 175.510 0.025 0.000 1.285 250 N CA -0.922 52.088 53.050 -0.067 0.000 0.812 250 N CB 2.037 40.430 38.487 -0.157 0.000 1.557 250 N HN 0.421 nan 8.380 nan 0.000 0.487 251 D N -0.262 120.179 120.400 0.068 0.000 2.299 251 D HA 0.779 5.419 4.640 0.000 0.000 0.243 251 D C 0.133 176.511 176.300 0.130 0.000 0.982 251 D CA -0.274 53.793 54.000 0.111 0.000 0.924 251 D CB 1.812 42.735 40.800 0.206 0.000 1.238 251 D HN 0.677 nan 8.370 nan 0.000 0.484 252 G N -1.157 107.661 108.800 0.029 0.000 2.347 252 G HA2 0.575 4.535 3.960 0.000 0.000 0.303 252 G HA3 0.575 4.535 3.960 0.000 0.000 0.303 252 G C -1.965 172.881 174.900 -0.090 0.000 1.481 252 G CA -0.235 44.850 45.100 -0.024 0.000 0.914 252 G HN 0.634 nan 8.290 nan 0.000 0.638 253 A N -0.889 121.864 122.820 -0.111 0.000 2.515 253 A HA 1.181 5.501 4.320 0.000 0.000 0.296 253 A C -0.119 177.438 177.584 -0.046 0.000 1.094 253 A CA 0.256 52.240 52.037 -0.089 0.000 0.718 253 A CB 1.687 20.609 19.000 -0.129 0.000 1.307 253 A HN 2.672 nan 8.150 nan 0.000 0.408 254 A N -0.374 122.430 122.820 -0.028 0.000 2.604 254 A HA 1.007 5.327 4.320 0.000 0.000 0.295 254 A C -0.526 177.055 177.584 -0.005 0.000 1.067 254 A CA 0.150 52.187 52.037 -0.000 0.000 0.683 254 A CB 0.999 20.010 19.000 0.018 0.000 1.281 254 A HN 2.717 nan 8.150 nan 0.000 0.407 255 A N -0.265 122.563 122.820 0.013 0.000 2.581 255 A HA 1.071 5.391 4.320 0.000 0.000 0.290 255 A C -0.626 176.968 177.584 0.018 0.000 1.119 255 A CA -0.059 51.977 52.037 -0.002 0.000 0.670 255 A CB 0.826 19.816 19.000 -0.017 0.000 1.280 255 A HN 2.693 nan 8.150 nan 0.000 0.425 256 A N -0.373 122.444 122.820 -0.005 0.000 2.515 256 A HA 0.715 5.035 4.320 0.000 0.000 0.298 256 A C -1.448 176.127 177.584 -0.014 0.000 1.059 256 A CA -0.352 51.684 52.037 -0.001 0.000 0.698 256 A CB 1.233 20.226 19.000 -0.012 0.000 1.289 256 A HN 1.723 nan 8.150 nan 0.000 0.404 257 L N 2.721 123.939 121.223 -0.007 0.000 2.275 257 L HA 0.582 4.922 4.340 0.000 0.000 0.288 257 L C -1.291 175.570 176.870 -0.015 0.000 1.046 257 L CA -0.684 54.150 54.840 -0.010 0.000 0.805 257 L CB 0.710 42.769 42.059 0.000 0.000 1.193 257 L HN 0.562 nan 8.230 nan 0.000 0.426 258 L N 6.516 127.728 121.223 -0.018 0.000 2.334 258 L HA 0.656 4.996 4.340 0.000 0.000 0.276 258 L C 0.004 176.870 176.870 -0.008 0.000 1.014 258 L CA -0.351 54.479 54.840 -0.017 0.000 0.815 258 L CB 1.392 43.436 42.059 -0.025 0.000 1.268 258 L HN 0.830 nan 8.230 nan 0.000 0.428 259 M N 0.179 119.777 119.600 -0.004 0.000 2.880 259 M HA 0.584 5.064 4.480 0.000 0.000 0.269 259 M C -0.381 175.921 176.300 0.004 0.000 1.248 259 M CA -0.782 54.518 55.300 0.001 0.000 0.821 259 M CB 2.090 34.692 32.600 0.003 0.000 1.650 259 M HN 0.406 nan 8.290 nan 0.000 0.479 260 S N -0.570 115.135 115.700 0.007 0.000 2.593 260 S HA 0.173 4.643 4.470 0.000 0.000 0.269 260 S C 0.631 175.237 174.600 0.009 0.000 1.334 260 S CA 0.171 58.377 58.200 0.010 0.000 1.015 260 S CB 1.389 64.596 63.200 0.012 0.000 0.912 260 S HN 0.939 nan 8.310 nan 0.000 0.541 261 E N 1.487 121.694 120.200 0.012 0.000 2.085 261 E HA -0.180 4.170 4.350 0.000 0.000 0.194 261 E C 2.112 178.718 176.600 0.011 0.000 0.994 261 E CA 1.246 57.653 56.400 0.012 0.000 0.801 261 E CB -0.537 29.172 29.700 0.016 0.000 0.743 261 E HN 0.869 nan 8.360 nan 0.000 0.453 262 A N 0.717 123.544 122.820 0.011 0.000 1.969 262 A HA -0.213 4.107 4.320 0.000 0.000 0.218 262 A C 1.964 179.553 177.584 0.009 0.000 1.169 262 A CA 1.667 53.710 52.037 0.010 0.000 0.635 262 A CB -0.467 18.540 19.000 0.011 0.000 0.810 262 A HN 0.367 nan 8.150 nan 0.000 0.445 263 E N 0.163 120.368 120.200 0.009 0.000 2.072 263 E HA -0.046 4.304 4.350 0.000 0.000 0.191 263 E C 2.033 178.637 176.600 0.007 0.000 0.985 263 E CA 1.364 57.769 56.400 0.008 0.000 0.801 263 E CB -0.357 29.347 29.700 0.008 0.000 0.750 263 E HN 0.473 nan 8.360 nan 0.000 0.452 264 A N 0.197 123.021 122.820 0.006 0.000 1.902 264 A HA -0.204 4.116 4.320 0.000 0.000 0.217 264 A C 2.417 180.004 177.584 0.005 0.000 1.181 264 A CA 1.945 53.985 52.037 0.005 0.000 0.623 264 A CB -1.132 17.869 19.000 0.002 0.000 0.818 264 A HN 0.351 nan 8.150 nan 0.000 0.443 265 S N -0.617 115.087 115.700 0.006 0.000 2.370 265 S HA -0.209 4.261 4.470 0.000 0.000 0.226 265 S C 2.187 176.791 174.600 0.007 0.000 1.033 265 S CA 1.528 59.732 58.200 0.007 0.000 1.011 265 S CB -0.379 62.826 63.200 0.008 0.000 0.852 265 S HN 0.615 nan 8.310 nan 0.000 0.457 266 R N 0.233 120.737 120.500 0.007 0.000 2.081 266 R HA 0.045 4.385 4.340 0.000 0.000 0.235 266 R C 2.408 178.712 176.300 0.007 0.000 1.131 266 R CA 1.421 57.525 56.100 0.007 0.000 0.960 266 R CB -0.263 30.041 30.300 0.007 0.000 0.856 266 R HN 0.399 nan 8.270 nan 0.000 0.436 267 R N -0.401 120.103 120.500 0.007 0.000 2.299 267 R HA 0.063 4.403 4.340 0.000 0.000 0.197 267 R C 0.944 177.248 176.300 0.007 0.000 0.971 267 R CA 0.527 56.631 56.100 0.007 0.000 1.030 267 R CB 0.361 30.665 30.300 0.007 0.000 0.932 267 R HN 0.397 nan 8.270 nan 0.000 0.477 268 G N 1.602 110.406 108.800 0.006 0.000 2.160 268 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 268 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 268 G C 0.089 174.993 174.900 0.006 0.000 1.008 268 G CA -0.086 45.018 45.100 0.006 0.000 0.724 268 G HN 0.256 nan 8.290 nan 0.000 0.514 269 I N 0.383 120.956 120.570 0.005 0.000 2.371 269 I HA 0.228 4.399 4.170 0.000 0.000 0.290 269 I C 0.548 176.665 176.117 0.000 0.000 1.028 269 I CA -0.574 60.728 61.300 0.003 0.000 1.345 269 I CB 1.440 39.441 38.000 0.003 0.000 1.407 269 I HN -0.042 nan 8.210 nan 0.000 0.501 270 Q N 8.385 128.184 119.800 -0.002 0.000 2.406 270 Q HA 0.360 4.701 4.340 0.000 0.000 0.242 270 Q C -2.357 173.632 176.000 -0.019 0.000 1.036 270 Q CA -1.911 53.888 55.803 -0.007 0.000 0.904 270 Q CB 0.856 29.591 28.738 -0.005 0.000 1.244 270 Q HN 0.297 nan 8.270 nan 0.000 0.478 271 P HA 0.043 nan 4.420 nan 0.000 0.272 271 P C 0.642 177.908 177.300 -0.058 0.000 1.230 271 P CA -0.528 62.552 63.100 -0.034 0.000 0.788 271 P CB 0.829 32.517 31.700 -0.020 0.000 0.949 272 L N 0.360 121.527 121.223 -0.095 0.000 2.141 272 L HA 0.186 4.527 4.340 0.000 0.000 0.209 272 L C 1.309 178.124 176.870 -0.090 0.000 1.094 272 L CA 1.591 56.343 54.840 -0.147 0.000 0.763 272 L CB -1.406 40.504 42.059 -0.248 0.000 0.908 272 L HN 0.688 nan 8.230 nan 0.000 0.437 273 G N -1.675 107.095 108.800 -0.050 0.000 2.489 273 G HA2 0.397 4.357 3.960 0.000 0.000 0.291 273 G HA3 0.397 4.357 3.960 0.000 0.000 0.291 273 G C -1.425 173.480 174.900 0.008 0.000 1.487 273 G CA -0.888 44.206 45.100 -0.010 0.000 0.795 273 G HN -0.046 nan 8.290 nan 0.000 0.513 274 R N 0.295 120.816 120.500 0.036 0.000 2.460 274 R HA 0.630 4.970 4.340 0.000 0.000 0.303 274 R C -0.418 175.911 176.300 0.049 0.000 0.968 274 R CA -0.866 55.258 56.100 0.040 0.000 0.889 274 R CB 1.005 31.336 30.300 0.053 0.000 1.123 274 R HN 0.398 nan 8.270 nan 0.000 0.455 275 I N 6.603 127.193 120.570 0.033 0.000 2.329 275 I HA 0.001 4.171 4.170 0.000 0.000 0.295 275 I C 1.595 177.725 176.117 0.022 0.000 1.109 275 I CA -0.277 61.042 61.300 0.032 0.000 1.297 275 I CB 1.337 39.353 38.000 0.026 0.000 1.433 275 I HN 0.622 nan 8.210 nan 0.000 0.509 276 V N 2.917 122.821 119.914 -0.017 0.000 2.649 276 V HA 0.083 4.203 4.120 0.000 0.000 0.248 276 V C 0.821 176.843 176.094 -0.120 0.000 1.054 276 V CA 1.349 63.597 62.300 -0.086 0.000 1.073 276 V CB -0.138 31.573 31.823 -0.187 0.000 0.699 276 V HN 0.788 nan 8.190 nan 0.000 0.463 277 S N -1.139 114.505 115.700 -0.092 0.000 2.655 277 S HA 0.627 5.097 4.470 0.000 0.000 0.266 277 S C -1.410 173.277 174.600 0.145 0.000 1.149 277 S CA -0.237 57.948 58.200 -0.025 0.000 0.818 277 S CB 1.304 64.392 63.200 -0.186 0.000 1.130 277 S HN 1.478 nan 8.310 nan 0.000 0.476 278 W N 0.021 121.275 121.300 -0.075 0.000 2.959 278 W HA 0.825 5.485 4.660 0.000 0.000 0.358 278 W C -1.774 174.729 176.519 -0.027 0.000 1.228 278 W CA -0.769 56.552 57.345 -0.039 0.000 1.183 278 W CB 0.803 30.253 29.460 -0.017 0.000 1.467 278 W HN 1.615 nan 8.180 nan 0.000 0.578 279 A N 0.970 123.708 122.820 -0.136 0.000 2.597 279 A HA 0.657 4.977 4.320 0.000 0.000 0.292 279 A C -1.658 175.887 177.584 -0.064 0.000 1.057 279 A CA -0.281 51.471 52.037 -0.476 0.000 0.674 279 A CB 1.470 20.297 19.000 -0.288 0.000 1.278 279 A HN 0.899 nan 8.150 nan 0.000 0.416 280 T N 0.392 114.868 114.554 -0.130 0.000 2.971 280 T HA 0.639 4.990 4.350 0.000 0.000 0.304 280 T C -1.504 173.200 174.700 0.006 0.000 1.038 280 T CA -0.226 61.919 62.100 0.075 0.000 1.007 280 T CB 0.998 70.025 68.868 0.265 0.000 1.055 280 T HN 1.357 nan 8.240 nan 0.000 0.451 281 V N 2.831 122.759 119.914 0.024 0.000 3.078 281 V HA 0.889 5.009 4.120 0.000 0.000 0.311 281 V C 0.722 176.830 176.094 0.024 0.000 1.138 281 V CA -0.922 61.382 62.300 0.006 0.000 1.007 281 V CB 2.270 34.085 31.823 -0.013 0.000 1.045 281 V HN 1.056 nan 8.190 nan 0.000 0.432 282 G N 0.573 109.381 108.800 0.014 0.000 2.389 282 G HA2 0.739 4.699 3.960 0.000 0.000 0.328 282 G HA3 0.739 4.699 3.960 0.000 0.000 0.328 282 G C -0.659 174.246 174.900 0.008 0.000 1.133 282 G CA -0.277 44.832 45.100 0.015 0.000 0.891 282 G HN 1.195 nan 8.290 nan 0.000 0.485 283 V N -1.340 118.582 119.914 0.013 0.000 3.167 283 V HA 0.608 4.728 4.120 0.000 0.000 0.310 283 V C -0.395 175.706 176.094 0.011 0.000 1.207 283 V CA -1.327 60.981 62.300 0.013 0.000 1.059 283 V CB 1.824 33.662 31.823 0.025 0.000 1.079 283 V HN 0.592 nan 8.190 nan 0.000 0.446 284 D N 1.620 122.029 120.400 0.015 0.000 2.487 284 D HA 0.167 4.807 4.640 0.000 0.000 0.243 284 D C -1.635 174.694 176.300 0.048 0.000 1.154 284 D CA -0.856 53.158 54.000 0.022 0.000 0.876 284 D CB 1.887 42.702 40.800 0.026 0.000 1.161 284 D HN 0.393 nan 8.370 nan 0.000 0.478 285 P HA -0.197 nan 4.420 nan 0.000 0.216 285 P C 1.125 178.525 177.300 0.167 0.000 1.157 285 P CA 1.665 64.859 63.100 0.157 0.000 0.880 285 P CB 0.209 32.059 31.700 0.251 0.000 0.791 286 K N -0.621 119.857 120.400 0.131 0.000 2.160 286 K HA -0.084 4.236 4.320 0.000 0.000 0.206 286 K C 0.946 177.555 176.600 0.015 0.000 1.047 286 K CA 1.560 57.875 56.287 0.047 0.000 0.930 286 K CB -0.413 32.029 32.500 -0.097 0.000 0.720 286 K HN 0.187 nan 8.250 nan 0.000 0.450 287 V N -0.695 119.231 119.914 0.019 0.000 2.699 287 V HA 0.139 4.259 4.120 0.000 0.000 0.311 287 V C 0.863 176.960 176.094 0.005 0.000 1.160 287 V CA -0.551 61.752 62.300 0.005 0.000 1.313 287 V CB 0.136 31.985 31.823 0.042 0.000 1.553 287 V HN 0.132 nan 8.190 nan 0.000 0.630 288 M N 0.757 120.357 119.600 0.000 0.000 2.279 288 M HA 0.207 4.687 4.480 0.000 0.000 0.264 288 M C 1.825 178.115 176.300 -0.016 0.000 1.062 288 M CA 2.452 57.757 55.300 0.009 0.000 1.099 288 M CB -1.331 31.285 32.600 0.027 0.000 1.394 288 M HN 0.322 nan 8.290 nan 0.000 0.426 289 G N 0.323 109.083 108.800 -0.066 0.000 2.499 289 G HA2 -0.214 3.746 3.960 0.000 0.000 0.221 289 G HA3 -0.214 3.746 3.960 0.000 0.000 0.221 289 G C 1.581 176.438 174.900 -0.072 0.000 1.109 289 G CA 1.397 46.449 45.100 -0.081 0.000 0.749 289 G HN 0.720 nan 8.290 nan 0.000 0.568 290 T N -1.856 112.666 114.554 -0.053 0.000 3.118 290 T HA 0.229 4.579 4.350 0.000 0.000 0.260 290 T C 2.316 177.007 174.700 -0.014 0.000 1.139 290 T CA 1.018 63.090 62.100 -0.047 0.000 1.085 290 T CB 0.053 68.939 68.868 0.031 0.000 0.934 290 T HN 0.196 nan 8.240 nan 0.000 0.518 291 G N 2.988 111.791 108.800 0.005 0.000 2.574 291 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 291 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 291 G C -0.510 174.406 174.900 0.028 0.000 1.173 291 G CA 0.993 46.108 45.100 0.025 0.000 0.772 291 G HN 0.461 nan 8.290 nan 0.000 0.585 292 P HA -0.105 nan 4.420 nan 0.000 0.217 292 P C 1.853 179.164 177.300 0.018 0.000 1.148 292 P CA 0.819 63.954 63.100 0.058 0.000 0.834 292 P CB -0.076 31.674 31.700 0.084 0.000 0.783 293 I N 0.477 121.027 120.570 -0.034 0.000 2.058 293 I HA -0.177 3.993 4.170 0.000 0.000 0.235 293 I C -0.325 175.767 176.117 -0.042 0.000 1.053 293 I CA 2.144 63.399 61.300 -0.075 0.000 1.313 293 I CB -2.073 35.888 38.000 -0.065 0.000 1.039 293 I HN 0.054 nan 8.210 nan 0.000 0.396 294 P HA -0.174 nan 4.420 nan 0.000 0.216 294 P C 1.395 178.688 177.300 -0.011 0.000 1.153 294 P CA 2.131 65.222 63.100 -0.014 0.000 0.848 294 P CB -0.083 31.613 31.700 -0.007 0.000 0.787 295 A N 0.107 122.932 122.820 0.008 0.000 1.933 295 A HA -0.141 4.179 4.320 0.000 0.000 0.218 295 A C 2.465 180.069 177.584 0.033 0.000 1.175 295 A CA 2.176 54.225 52.037 0.020 0.000 0.628 295 A CB -1.449 17.585 19.000 0.057 0.000 0.814 295 A HN 0.199 nan 8.150 nan 0.000 0.444 296 S N -0.694 115.039 115.700 0.055 0.000 2.377 296 S HA -0.072 4.398 4.470 0.000 0.000 0.223 296 S C 2.045 176.679 174.600 0.057 0.000 1.030 296 S CA 1.005 59.264 58.200 0.098 0.000 0.970 296 S CB -0.263 63.033 63.200 0.160 0.000 0.830 296 S HN 0.602 nan 8.310 nan 0.000 0.473 297 R N 1.218 121.722 120.500 0.008 0.000 2.096 297 R HA 0.003 4.343 4.340 0.000 0.000 0.235 297 R C 2.330 178.621 176.300 -0.014 0.000 1.127 297 R CA 0.884 56.982 56.100 -0.003 0.000 0.968 297 R CB -0.152 30.133 30.300 -0.025 0.000 0.861 297 R HN 0.112 nan 8.270 nan 0.000 0.440 298 K N 0.916 121.295 120.400 -0.034 0.000 2.001 298 K HA -0.053 4.267 4.320 0.000 0.000 0.208 298 K C 1.992 178.536 176.600 -0.094 0.000 1.048 298 K CA 1.664 57.908 56.287 -0.072 0.000 0.932 298 K CB -0.366 32.075 32.500 -0.097 0.000 0.715 298 K HN 0.137 nan 8.250 nan 0.000 0.437 299 A N 1.370 124.145 122.820 -0.077 0.000 1.908 299 A HA -0.151 4.169 4.320 0.000 0.000 0.218 299 A C 2.406 179.924 177.584 -0.110 0.000 1.181 299 A CA 1.510 53.491 52.037 -0.094 0.000 0.627 299 A CB -0.662 18.328 19.000 -0.017 0.000 0.818 299 A HN 0.311 nan 8.150 nan 0.000 0.445 300 L N -1.040 120.167 121.223 -0.026 0.000 2.141 300 L HA -0.171 4.170 4.340 0.000 0.000 0.209 300 L C 2.620 179.480 176.870 -0.016 0.000 1.094 300 L CA 1.628 56.479 54.840 0.019 0.000 0.763 300 L CB -0.425 41.717 42.059 0.139 0.000 0.908 300 L HN 0.619 nan 8.230 nan 0.000 0.437 301 E N 0.524 120.704 120.200 -0.033 0.000 2.047 301 E HA -0.215 4.135 4.350 0.000 0.000 0.191 301 E C 2.345 178.897 176.600 -0.081 0.000 0.987 301 E CA 1.002 57.379 56.400 -0.038 0.000 0.799 301 E CB 0.133 29.808 29.700 -0.041 0.000 0.752 301 E HN 0.352 nan 8.360 nan 0.000 0.449 302 R N -0.156 120.268 120.500 -0.128 0.000 2.092 302 R HA -0.038 4.302 4.340 0.000 0.000 0.231 302 R C 2.260 178.440 176.300 -0.200 0.000 1.119 302 R CA 1.055 57.062 56.100 -0.156 0.000 0.970 302 R CB -0.166 30.018 30.300 -0.193 0.000 0.864 302 R HN 0.145 nan 8.270 nan 0.000 0.440 303 A N 0.135 122.765 122.820 -0.317 0.000 2.167 303 A HA 0.125 4.445 4.320 0.000 0.000 0.214 303 A C 1.429 178.768 177.584 -0.408 0.000 1.151 303 A CA 0.866 52.555 52.037 -0.580 0.000 0.735 303 A CB -0.275 17.997 19.000 -1.213 0.000 0.802 303 A HN 0.453 nan 8.150 nan 0.000 0.467 304 G N -2.474 106.242 108.800 -0.140 0.000 2.221 304 G HA2 -0.234 3.726 3.960 0.000 0.000 0.265 304 G HA3 -0.234 3.726 3.960 0.000 0.000 0.265 304 G C -0.311 174.765 174.900 0.294 0.000 1.041 304 G CA 0.356 45.491 45.100 0.058 0.000 0.807 304 G HN 0.375 nan 8.290 nan 0.000 0.502 305 W N 0.099 121.414 121.300 0.025 0.000 2.578 305 W HA 0.694 5.354 4.660 0.000 0.000 0.346 305 W C 0.649 177.190 176.519 0.036 0.000 1.075 305 W CA -1.780 55.585 57.345 0.034 0.000 1.233 305 W CB 0.948 30.435 29.460 0.045 0.000 1.358 305 W HN 0.016 nan 8.180 nan 0.000 0.574 306 K N 1.557 122.105 120.400 0.248 0.000 2.090 306 K HA 0.323 4.643 4.320 0.000 0.000 0.250 306 K C 1.200 177.907 176.600 0.178 0.000 1.004 306 K CA -0.676 55.706 56.287 0.158 0.000 0.919 306 K CB 1.372 33.927 32.500 0.092 0.000 1.045 306 K HN 0.304 nan 8.250 nan 0.000 0.471 307 I N 0.960 121.622 120.570 0.153 0.000 2.361 307 I HA -0.191 3.979 4.170 0.000 0.000 0.251 307 I C 2.068 178.294 176.117 0.182 0.000 1.133 307 I CA 1.466 62.883 61.300 0.196 0.000 1.413 307 I CB -0.320 37.766 38.000 0.142 0.000 1.073 307 I HN 0.890 nan 8.210 nan 0.000 0.424 308 G N 0.037 108.905 108.800 0.114 0.000 2.598 308 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 308 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 308 G C 1.110 176.025 174.900 0.025 0.000 1.131 308 G CA 0.429 45.574 45.100 0.076 0.000 0.785 308 G HN 0.287 nan 8.290 nan 0.000 0.539 309 D N 0.342 120.742 120.400 0.001 0.000 2.224 309 D HA 0.004 4.644 4.640 0.000 0.000 0.205 309 D C 1.302 177.501 176.300 -0.169 0.000 0.965 309 D CA 0.104 54.029 54.000 -0.125 0.000 0.852 309 D CB -0.006 40.653 40.800 -0.234 0.000 0.947 309 D HN 0.240 nan 8.370 nan 0.000 0.494 310 L N 1.845 123.040 121.223 -0.047 0.000 2.513 310 L HA 0.001 4.342 4.340 0.000 0.000 0.272 310 L C 1.175 178.009 176.870 -0.060 0.000 1.187 310 L CA -0.044 54.775 54.840 -0.036 0.000 0.895 310 L CB 0.711 42.820 42.059 0.085 0.000 1.147 310 L HN -0.164 nan 8.230 nan 0.000 0.483 311 D N 2.606 122.951 120.400 -0.091 0.000 2.301 311 D HA 0.155 4.795 4.640 0.000 0.000 0.206 311 D C 0.018 176.274 176.300 -0.073 0.000 0.979 311 D CA 0.753 54.707 54.000 -0.077 0.000 0.874 311 D CB 0.741 41.490 40.800 -0.084 0.000 0.968 311 D HN 0.163 nan 8.370 nan 0.000 0.510 312 L N 0.090 121.266 121.223 -0.079 0.000 2.506 312 L HA 0.403 4.744 4.340 0.000 0.000 0.257 312 L C -1.671 175.117 176.870 -0.138 0.000 0.964 312 L CA -0.762 54.020 54.840 -0.097 0.000 0.836 312 L CB 2.630 44.652 42.059 -0.061 0.000 1.384 312 L HN -0.337 nan 8.230 nan 0.000 0.410 313 V N 2.551 122.335 119.914 -0.217 0.000 2.808 313 V HA 0.575 4.695 4.120 0.000 0.000 0.308 313 V C -1.173 174.780 176.094 -0.235 0.000 1.099 313 V CA -0.683 61.422 62.300 -0.325 0.000 0.920 313 V CB 2.200 33.551 31.823 -0.785 0.000 1.014 313 V HN 0.648 nan 8.190 nan 0.000 0.425 314 E N 3.057 123.168 120.200 -0.147 0.000 2.149 314 E HA 0.603 4.953 4.350 0.000 0.000 0.255 314 E C -0.489 176.092 176.600 -0.032 0.000 0.888 314 E CA -0.300 56.061 56.400 -0.065 0.000 0.742 314 E CB 1.940 31.638 29.700 -0.003 0.000 1.164 314 E HN 0.777 nan 8.360 nan 0.000 0.422 315 A N 4.173 126.986 122.820 -0.012 0.000 2.394 315 A HA 0.251 4.571 4.320 0.000 0.000 0.333 315 A C 0.230 177.869 177.584 0.093 0.000 1.397 315 A CA -0.751 51.340 52.037 0.089 0.000 0.884 315 A CB -0.148 18.971 19.000 0.198 0.000 1.147 315 A HN 0.497 nan 8.150 nan 0.000 0.505 316 N N 2.078 120.814 118.700 0.060 0.000 2.294 316 N HA -0.053 4.687 4.740 0.000 0.000 0.263 316 N C -0.098 175.426 175.510 0.024 0.000 1.281 316 N CA 0.764 53.817 53.050 0.006 0.000 0.846 316 N CB 0.352 38.810 38.487 -0.047 0.000 1.061 316 N HN 0.623 nan 8.380 nan 0.000 0.478 317 E N 3.079 123.297 120.200 0.030 0.000 1.892 317 E HA 0.172 4.522 4.350 0.000 0.000 0.271 317 E C 0.543 177.161 176.600 0.031 0.000 1.146 317 E CA -0.435 56.029 56.400 0.107 0.000 1.096 317 E CB 0.293 30.124 29.700 0.219 0.000 1.155 317 E HN 0.696 nan 8.360 nan 0.000 0.458 318 A N 3.185 126.049 122.820 0.072 0.000 1.858 318 A HA -0.057 4.263 4.320 0.000 0.000 0.216 318 A C 0.315 178.052 177.584 0.255 0.000 1.190 318 A CA 1.177 53.355 52.037 0.236 0.000 0.617 318 A CB 0.103 19.383 19.000 0.467 0.000 0.827 318 A HN 0.399 nan 8.150 nan 0.000 0.443 319 F N -4.203 115.772 119.950 0.042 0.000 2.599 319 F HA 0.617 5.144 4.527 0.000 0.000 0.311 319 F C 1.044 176.834 175.800 -0.018 0.000 1.076 319 F CA -0.845 57.177 58.000 0.036 0.000 0.937 319 F CB 1.477 40.476 39.000 -0.001 0.000 1.282 319 F HN 0.074 nan 8.300 nan 0.000 0.460 320 A N 1.454 124.363 122.820 0.148 0.000 1.902 320 A HA 0.042 4.362 4.320 0.000 0.000 0.217 320 A C 2.171 179.638 177.584 -0.196 0.000 1.181 320 A CA 2.069 54.085 52.037 -0.036 0.000 0.623 320 A CB -1.076 17.997 19.000 0.122 0.000 0.818 320 A HN 0.885 nan 8.150 nan 0.000 0.443 321 A N 0.276 123.076 122.820 -0.034 0.000 1.883 321 A HA -0.220 4.100 4.320 0.000 0.000 0.217 321 A C 2.168 179.642 177.584 -0.184 0.000 1.186 321 A CA 2.193 54.180 52.037 -0.083 0.000 0.624 321 A CB -0.641 18.352 19.000 -0.012 0.000 0.822 321 A HN 0.731 nan 8.150 nan 0.000 0.444 322 Q N -0.263 119.451 119.800 -0.143 0.000 2.083 322 Q HA 0.222 4.563 4.340 0.000 0.000 0.198 322 Q C 1.914 177.765 176.000 -0.249 0.000 0.969 322 Q CA 1.924 57.605 55.803 -0.203 0.000 0.838 322 Q CB -0.932 27.733 28.738 -0.122 0.000 0.900 322 Q HN 0.437 nan 8.270 nan 0.000 0.436 323 A N 0.568 123.247 122.820 -0.234 0.000 1.902 323 A HA -0.164 4.156 4.320 0.000 0.000 0.217 323 A C 2.339 179.690 177.584 -0.389 0.000 1.181 323 A CA 1.423 53.300 52.037 -0.267 0.000 0.623 323 A CB -1.191 17.628 19.000 -0.301 0.000 0.818 323 A HN 0.617 nan 8.150 nan 0.000 0.443 324 C N -1.099 117.864 119.300 -0.562 0.000 2.432 324 C HA 0.051 4.511 4.460 0.000 0.000 0.277 324 C C 3.337 178.106 174.990 -0.368 0.000 1.249 324 C CA 0.780 59.546 59.018 -0.420 0.000 1.725 324 C CB -1.375 26.150 27.740 -0.359 0.000 2.028 324 C HN 0.712 nan 8.230 nan 0.000 0.477 325 A N 0.262 122.764 122.820 -0.529 0.000 1.908 325 A HA -0.128 4.192 4.320 0.000 0.000 0.218 325 A C 2.292 179.339 177.584 -0.897 0.000 1.181 325 A CA 2.295 53.723 52.037 -1.015 0.000 0.627 325 A CB -0.793 17.367 19.000 -1.399 0.000 0.818 325 A HN 0.376 nan 8.150 nan 0.000 0.445 326 V N 0.801 120.400 119.914 -0.524 0.000 2.295 326 V HA -0.268 3.852 4.120 0.000 0.000 0.246 326 V C 2.308 178.222 176.094 -0.300 0.000 1.049 326 V CA 2.260 64.355 62.300 -0.341 0.000 1.024 326 V CB -1.084 30.657 31.823 -0.136 0.000 0.648 326 V HN 0.565 nan 8.190 nan 0.000 0.447 327 N N 0.213 118.837 118.700 -0.126 0.000 2.104 327 N HA -0.201 4.539 4.740 0.000 0.000 0.190 327 N C 1.784 177.214 175.510 -0.134 0.000 1.024 327 N CA 1.520 54.575 53.050 0.008 0.000 0.853 327 N CB -0.368 38.236 38.487 0.195 0.000 1.008 327 N HN 0.475 nan 8.380 nan 0.000 0.424 328 K N 0.460 120.766 120.400 -0.157 0.000 2.057 328 K HA -0.102 4.218 4.320 0.000 0.000 0.206 328 K C 1.632 178.215 176.600 -0.027 0.000 1.050 328 K CA 1.211 57.462 56.287 -0.061 0.000 0.935 328 K CB -0.021 32.470 32.500 -0.015 0.000 0.715 328 K HN 0.133 nan 8.250 nan 0.000 0.439 329 D N 0.353 120.686 120.400 -0.111 0.000 2.085 329 D HA -0.126 4.514 4.640 0.000 0.000 0.199 329 D C 1.964 178.177 176.300 -0.146 0.000 0.981 329 D CA 1.081 55.085 54.000 0.007 0.000 0.834 329 D CB 0.097 40.921 40.800 0.041 0.000 0.992 329 D HN 0.182 nan 8.370 nan 0.000 0.457 330 L N 0.075 121.076 121.223 -0.370 0.000 2.141 330 L HA -0.019 4.321 4.340 0.000 0.000 0.209 330 L C 1.872 178.492 176.870 -0.418 0.000 1.094 330 L CA 0.988 55.494 54.840 -0.558 0.000 0.763 330 L CB -0.529 40.786 42.059 -1.239 0.000 0.908 330 L HN 0.284 nan 8.230 nan 0.000 0.437 331 G N -0.416 108.185 108.800 -0.332 0.000 2.179 331 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 331 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 331 G C -0.079 174.847 174.900 0.042 0.000 1.010 331 G CA 0.261 45.306 45.100 -0.091 0.000 0.736 331 G HN 0.395 nan 8.290 nan 0.000 0.513 332 W N 0.165 121.485 121.300 0.032 0.000 2.126 332 W HA 0.607 5.267 4.660 0.000 0.000 0.346 332 W C 0.150 176.688 176.519 0.031 0.000 1.279 332 W CA -2.334 55.031 57.345 0.033 0.000 1.259 332 W CB 0.228 29.711 29.460 0.037 0.000 1.133 332 W HN 0.094 nan 8.180 nan 0.000 0.592 333 D N 3.408 123.982 120.400 0.291 0.000 2.451 333 D HA -0.007 4.633 4.640 0.000 0.000 0.254 333 D C -0.954 175.426 176.300 0.134 0.000 1.204 333 D CA -1.493 52.603 54.000 0.160 0.000 0.896 333 D CB 1.085 41.935 40.800 0.082 0.000 1.136 333 D HN 0.151 nan 8.370 nan 0.000 0.499 334 P HA -0.132 nan 4.420 nan 0.000 0.226 334 P C 1.164 178.492 177.300 0.047 0.000 1.153 334 P CA 0.650 63.830 63.100 0.132 0.000 0.777 334 P CB 0.098 31.893 31.700 0.157 0.000 0.794 335 S N 0.737 116.453 115.700 0.028 0.000 2.428 335 S HA -0.102 4.368 4.470 0.000 0.000 0.230 335 S C 1.902 176.480 174.600 -0.036 0.000 1.014 335 S CA 0.750 58.947 58.200 -0.004 0.000 0.957 335 S CB -1.502 61.698 63.200 0.001 0.000 0.784 335 S HN 0.354 nan 8.310 nan 0.000 0.499 336 I N -0.351 120.186 120.570 -0.055 0.000 3.812 336 I HA 0.392 4.562 4.170 0.000 0.000 0.320 336 I C -0.606 175.413 176.117 -0.163 0.000 1.276 336 I CA -0.364 60.879 61.300 -0.096 0.000 1.164 336 I CB 0.075 38.019 38.000 -0.092 0.000 1.009 336 I HN -0.000 nan 8.210 nan 0.000 0.431 337 V N 2.933 122.750 119.914 -0.162 0.000 2.398 337 V HA 0.333 4.453 4.120 0.000 0.000 0.286 337 V C -0.059 175.979 176.094 -0.093 0.000 1.026 337 V CA -0.579 61.598 62.300 -0.206 0.000 0.868 337 V CB 0.819 32.505 31.823 -0.229 0.000 0.982 337 V HN 0.533 nan 8.190 nan 0.000 0.443 338 N N 2.613 121.266 118.700 -0.080 0.000 2.727 338 N HA -0.157 4.583 4.740 0.000 0.000 0.249 338 N C 0.946 176.432 175.510 -0.039 0.000 1.048 338 N CA 0.890 53.920 53.050 -0.033 0.000 0.714 338 N CB -1.284 37.197 38.487 -0.011 0.000 0.959 338 N HN 0.462 nan 8.380 nan 0.000 0.544 339 V N -0.204 119.682 119.914 -0.047 0.000 2.317 339 V HA -0.272 3.848 4.120 0.000 0.000 0.251 339 V C 1.500 177.563 176.094 -0.051 0.000 1.065 339 V CA 2.082 64.350 62.300 -0.053 0.000 1.049 339 V CB -0.146 31.643 31.823 -0.056 0.000 0.651 339 V HN 0.540 nan 8.190 nan 0.000 0.450 340 N N 0.200 118.886 118.700 -0.023 0.000 2.327 340 N HA 0.343 5.083 4.740 0.000 0.000 0.231 340 N C 0.619 176.203 175.510 0.123 0.000 1.130 340 N CA 0.914 53.956 53.050 -0.013 0.000 0.845 340 N CB 0.508 38.941 38.487 -0.090 0.000 1.073 340 N HN 0.580 nan 8.380 nan 0.000 0.496 341 G N -1.046 107.775 108.800 0.035 0.000 2.760 341 G HA2 0.070 4.030 3.960 0.000 0.000 0.246 341 G HA3 0.070 4.030 3.960 0.000 0.000 0.246 341 G C -0.116 174.800 174.900 0.027 0.000 1.359 341 G CA -0.543 44.563 45.100 0.010 0.000 0.861 341 G HN 0.554 nan 8.290 nan 0.000 0.541 342 G N -2.796 106.000 108.800 -0.006 0.000 3.021 342 G HA2 0.808 4.768 3.960 0.000 0.000 0.290 342 G HA3 0.808 4.768 3.960 0.000 0.000 0.290 342 G C 1.052 175.961 174.900 0.015 0.000 1.291 342 G CA 1.080 46.188 45.100 0.014 0.000 0.834 342 G HN 2.027 nan 8.290 nan 0.000 0.564 343 A N -0.737 122.092 122.820 0.015 0.000 2.067 343 A HA 0.126 4.447 4.320 0.000 0.000 0.219 343 A C 2.259 179.898 177.584 0.092 0.000 1.158 343 A CA 1.209 53.258 52.037 0.021 0.000 0.661 343 A CB -0.571 18.370 19.000 -0.098 0.000 0.801 343 A HN 0.498 nan 8.150 nan 0.000 0.452 344 I N -0.546 120.071 120.570 0.078 0.000 2.264 344 I HA -0.307 3.864 4.170 0.000 0.000 0.248 344 I C 2.816 178.965 176.117 0.054 0.000 1.111 344 I CA 1.288 62.639 61.300 0.086 0.000 1.382 344 I CB -0.206 37.836 38.000 0.071 0.000 1.060 344 I HN 0.393 nan 8.210 nan 0.000 0.418 345 A N 0.490 123.313 122.820 0.005 0.000 1.901 345 A HA 0.080 4.400 4.320 0.000 0.000 0.210 345 A C 2.186 179.781 177.584 0.019 0.000 1.208 345 A CA 0.605 52.602 52.037 -0.067 0.000 0.644 345 A CB -0.487 18.467 19.000 -0.077 0.000 0.863 345 A HN 0.274 nan 8.150 nan 0.000 0.454 346 I N -0.778 119.826 120.570 0.056 0.000 2.500 346 I HA 0.194 4.365 4.170 0.000 0.000 0.252 346 I C 1.292 177.515 176.117 0.177 0.000 1.142 346 I CA 1.069 62.390 61.300 0.035 0.000 1.451 346 I CB -0.258 37.692 38.000 -0.084 0.000 1.093 346 I HN 0.521 nan 8.210 nan 0.000 0.430 347 G N 0.018 108.963 108.800 0.242 0.000 2.440 347 G HA2 -0.127 3.833 3.960 0.000 0.000 0.684 347 G HA3 -0.127 3.833 3.960 0.000 0.000 0.684 347 G C -1.103 173.854 174.900 0.094 0.000 1.309 347 G CA -0.807 44.356 45.100 0.105 0.000 0.931 347 G HN 0.263 nan 8.290 nan 0.000 0.612 348 H N 1.291 120.312 119.070 -0.081 0.000 2.448 348 H HA 0.515 5.071 4.556 0.000 0.000 0.237 348 H C -2.393 172.909 175.328 -0.044 0.000 1.391 348 H CA -2.073 53.954 56.048 -0.036 0.000 1.477 348 H CB 1.239 30.992 29.762 -0.016 0.000 1.520 348 H HN 0.425 nan 8.280 nan 0.000 0.502 349 P HA 0.078 nan 4.420 nan 0.000 0.277 349 P C 1.345 178.633 177.300 -0.020 0.000 1.354 349 P CA -0.049 63.050 63.100 -0.002 0.000 0.891 349 P CB 0.639 32.352 31.700 0.022 0.000 1.058 350 I N 2.854 123.320 120.570 -0.173 0.000 2.074 350 I HA -0.311 3.859 4.170 0.000 0.000 0.238 350 I C 2.539 178.641 176.117 -0.024 0.000 1.037 350 I CA 2.365 63.545 61.300 -0.200 0.000 1.301 350 I CB -1.318 36.568 38.000 -0.191 0.000 1.016 350 I HN 0.350 nan 8.210 nan 0.000 0.400 351 G N -0.228 108.557 108.800 -0.025 0.000 2.422 351 G HA2 -0.077 3.883 3.960 0.000 0.000 0.218 351 G HA3 -0.077 3.883 3.960 0.000 0.000 0.218 351 G C 1.716 176.618 174.900 0.003 0.000 1.140 351 G CA 0.786 45.881 45.100 -0.008 0.000 0.775 351 G HN 0.547 nan 8.290 nan 0.000 0.545 352 A N 0.162 122.988 122.820 0.010 0.000 2.081 352 A HA 0.310 4.630 4.320 0.000 0.000 0.214 352 A C 2.547 180.159 177.584 0.046 0.000 1.158 352 A CA 1.471 53.516 52.037 0.013 0.000 0.724 352 A CB -0.252 18.748 19.000 -0.001 0.000 0.826 352 A HN 0.224 nan 8.150 nan 0.000 0.463 353 S N 0.172 115.931 115.700 0.098 0.000 2.374 353 S HA -0.165 4.305 4.470 0.000 0.000 0.227 353 S C 2.075 176.724 174.600 0.081 0.000 1.037 353 S CA 1.508 59.786 58.200 0.129 0.000 1.024 353 S CB -0.627 62.742 63.200 0.281 0.000 0.861 353 S HN 0.771 nan 8.310 nan 0.000 0.456 354 G N 1.002 109.849 108.800 0.078 0.000 2.446 354 G HA2 -0.135 3.825 3.960 0.000 0.000 0.217 354 G HA3 -0.135 3.825 3.960 0.000 0.000 0.217 354 G C 1.507 176.431 174.900 0.040 0.000 1.168 354 G CA 1.032 46.167 45.100 0.057 0.000 0.771 354 G HN 0.617 nan 8.290 nan 0.000 0.551 355 A N -0.119 122.717 122.820 0.027 0.000 2.014 355 A HA 0.145 4.465 4.320 0.000 0.000 0.218 355 A C 2.359 179.968 177.584 0.043 0.000 1.163 355 A CA 1.399 53.449 52.037 0.023 0.000 0.652 355 A CB -0.315 18.686 19.000 0.001 0.000 0.808 355 A HN 0.236 nan 8.150 nan 0.000 0.449 356 R N 0.835 121.361 120.500 0.043 0.000 2.070 356 R HA -0.136 4.205 4.340 0.000 0.000 0.233 356 R C 2.032 178.369 176.300 0.061 0.000 1.137 356 R CA 2.072 58.200 56.100 0.046 0.000 0.945 356 R CB -0.719 29.603 30.300 0.036 0.000 0.845 356 R HN 0.743 nan 8.270 nan 0.000 0.430 357 I N -1.671 118.932 120.570 0.055 0.000 2.676 357 I HA -0.128 4.042 4.170 0.000 0.000 0.259 357 I C 2.276 178.436 176.117 0.071 0.000 1.194 357 I CA 0.895 62.232 61.300 0.060 0.000 1.473 357 I CB -0.284 37.742 38.000 0.043 0.000 1.096 357 I HN 0.061 nan 8.210 nan 0.000 0.443 358 L N 1.471 122.734 121.223 0.066 0.000 2.017 358 L HA -0.187 4.153 4.340 0.000 0.000 0.208 358 L C 2.450 179.375 176.870 0.093 0.000 1.073 358 L CA 1.788 56.666 54.840 0.063 0.000 0.745 358 L CB -0.639 41.446 42.059 0.044 0.000 0.894 358 L HN 0.431 nan 8.230 nan 0.000 0.432 359 N N -0.789 117.991 118.700 0.134 0.000 2.043 359 N HA -0.195 4.545 4.740 0.000 0.000 0.193 359 N C 1.547 177.252 175.510 0.325 0.000 1.037 359 N CA 2.233 55.437 53.050 0.256 0.000 0.851 359 N CB -0.184 38.454 38.487 0.251 0.000 1.027 359 N HN 0.400 nan 8.380 nan 0.000 0.422 360 T N 2.936 117.627 114.554 0.228 0.000 2.720 360 T HA -0.125 4.225 4.350 0.000 0.000 0.268 360 T C 1.977 176.779 174.700 0.171 0.000 1.037 360 T CA 0.571 62.809 62.100 0.230 0.000 1.144 360 T CB -0.343 68.642 68.868 0.195 0.000 0.864 360 T HN 0.199 nan 8.240 nan 0.000 0.444 361 L N 0.529 121.820 121.223 0.113 0.000 1.989 361 L HA -0.090 4.250 4.340 0.000 0.000 0.211 361 L C 2.397 179.296 176.870 0.049 0.000 1.071 361 L CA 1.769 56.646 54.840 0.062 0.000 0.749 361 L CB -0.505 41.580 42.059 0.043 0.000 0.890 361 L HN 0.334 nan 8.230 nan 0.000 0.431 362 L N -1.333 119.911 121.223 0.034 0.000 2.005 362 L HA -0.249 4.091 4.340 0.000 0.000 0.207 362 L C 2.512 179.311 176.870 -0.118 0.000 1.072 362 L CA 1.358 56.148 54.840 -0.083 0.000 0.744 362 L CB -0.663 41.277 42.059 -0.199 0.000 0.895 362 L HN 0.126 nan 8.230 nan 0.000 0.433 363 F N 0.153 120.119 119.950 0.027 0.000 2.293 363 F HA -0.173 4.354 4.527 0.000 0.000 0.300 363 F C 2.587 178.388 175.800 0.001 0.000 1.086 363 F CA 1.247 59.259 58.000 0.020 0.000 1.375 363 F CB -0.215 38.806 39.000 0.036 0.000 1.045 363 F HN 0.088 nan 8.300 nan 0.000 0.516 364 E N 0.382 120.675 120.200 0.154 0.000 2.046 364 E HA -0.172 4.178 4.350 0.000 0.000 0.190 364 E C 2.199 178.813 176.600 0.024 0.000 0.982 364 E CA 1.300 57.737 56.400 0.061 0.000 0.800 364 E CB -0.288 29.431 29.700 0.033 0.000 0.756 364 E HN 0.304 nan 8.360 nan 0.000 0.449 365 M N 0.243 119.849 119.600 0.010 0.000 2.082 365 M HA -0.242 4.238 4.480 0.000 0.000 0.258 365 M C 2.397 178.688 176.300 -0.016 0.000 1.069 365 M CA 2.009 57.302 55.300 -0.012 0.000 1.102 365 M CB -0.289 32.300 32.600 -0.019 0.000 1.336 365 M HN 0.039 nan 8.290 nan 0.000 0.404 366 K N 0.645 121.033 120.400 -0.020 0.000 2.025 366 K HA -0.208 4.112 4.320 0.000 0.000 0.207 366 K C 2.049 178.654 176.600 0.007 0.000 1.049 366 K CA 1.734 58.011 56.287 -0.018 0.000 0.933 366 K CB -0.093 32.383 32.500 -0.040 0.000 0.714 366 K HN 0.375 nan 8.250 nan 0.000 0.438 367 R N 0.821 121.338 120.500 0.028 0.000 2.090 367 R HA -0.111 4.229 4.340 0.000 0.000 0.228 367 R C 2.057 178.357 176.300 0.001 0.000 1.110 367 R CA 1.578 57.692 56.100 0.023 0.000 0.973 367 R CB -0.345 29.974 30.300 0.031 0.000 0.869 367 R HN 0.219 nan 8.270 nan 0.000 0.440 368 R N -0.334 120.162 120.500 -0.007 0.000 2.290 368 R HA 0.256 4.596 4.340 0.000 0.000 0.197 368 R C 0.682 176.971 176.300 -0.018 0.000 0.913 368 R CA 0.510 56.600 56.100 -0.017 0.000 1.040 368 R CB 0.186 30.471 30.300 -0.024 0.000 0.992 368 R HN 0.298 nan 8.270 nan 0.000 0.500 369 G N 0.729 109.519 108.800 -0.017 0.000 2.212 369 G HA2 -0.261 3.699 3.960 0.000 0.000 0.255 369 G HA3 -0.261 3.699 3.960 0.000 0.000 0.255 369 G C 0.123 175.007 174.900 -0.028 0.000 1.062 369 G CA 0.001 45.089 45.100 -0.020 0.000 0.815 369 G HN 0.679 nan 8.290 nan 0.000 0.497 370 A N -0.689 122.113 122.820 -0.030 0.000 2.401 370 A HA 0.741 5.061 4.320 0.000 0.000 0.259 370 A C 1.303 178.862 177.584 -0.042 0.000 1.103 370 A CA 0.713 52.726 52.037 -0.041 0.000 0.789 370 A CB 0.370 19.346 19.000 -0.040 0.000 1.035 370 A HN 0.565 nan 8.150 nan 0.000 0.491 371 R N 1.164 121.626 120.500 -0.064 0.000 2.064 371 R HA 0.064 4.404 4.340 0.000 0.000 0.221 371 R C -0.059 176.196 176.300 -0.075 0.000 1.136 371 R CA 0.946 57.004 56.100 -0.069 0.000 0.980 371 R CB -0.068 30.172 30.300 -0.100 0.000 0.876 371 R HN 0.653 nan 8.270 nan 0.000 0.437 372 K N 0.609 120.918 120.400 -0.151 0.000 2.244 372 K HA 0.474 4.794 4.320 0.000 0.000 0.260 372 K C -0.534 176.048 176.600 -0.029 0.000 0.951 372 K CA -0.506 55.660 56.287 -0.201 0.000 0.826 372 K CB 2.198 34.280 32.500 -0.696 0.000 1.108 372 K HN 0.164 nan 8.250 nan 0.000 0.433 373 G N 1.884 110.772 108.800 0.146 0.000 2.642 373 G HA2 0.726 4.686 3.960 0.000 0.000 0.293 373 G HA3 0.726 4.686 3.960 0.000 0.000 0.293 373 G C -1.869 173.155 174.900 0.207 0.000 1.341 373 G CA -0.690 44.482 45.100 0.121 0.000 0.916 373 G HN 0.507 nan 8.290 nan 0.000 0.474 374 L N 0.268 121.557 121.223 0.109 0.000 2.482 374 L HA 0.839 5.180 4.340 0.000 0.000 0.263 374 L C -0.549 176.352 176.870 0.052 0.000 0.957 374 L CA -0.828 54.084 54.840 0.120 0.000 0.836 374 L CB 2.034 44.197 42.059 0.172 0.000 1.324 374 L HN 0.857 nan 8.230 nan 0.000 0.406 375 A N 2.696 125.565 122.820 0.082 0.000 2.342 375 A HA 0.827 5.148 4.320 0.000 0.000 0.323 375 A C -0.681 176.967 177.584 0.107 0.000 1.125 375 A CA -0.414 51.666 52.037 0.071 0.000 0.785 375 A CB 1.866 20.906 19.000 0.066 0.000 1.221 375 A HN 0.649 nan 8.150 nan 0.000 0.463 376 T N 1.461 116.082 114.554 0.111 0.000 2.932 376 T HA 0.632 4.982 4.350 0.000 0.000 0.318 376 T C -1.790 172.980 174.700 0.117 0.000 1.265 376 T CA -0.292 61.892 62.100 0.141 0.000 1.036 376 T CB 0.514 69.507 68.868 0.209 0.000 1.209 376 T HN 0.586 nan 8.240 nan 0.000 0.484 377 L N 3.397 124.687 121.223 0.112 0.000 2.445 377 L HA 0.652 4.992 4.340 0.000 0.000 0.262 377 L C 0.252 177.181 176.870 0.099 0.000 0.974 377 L CA -0.892 54.006 54.840 0.097 0.000 0.822 377 L CB 1.735 43.853 42.059 0.099 0.000 1.339 377 L HN 0.936 nan 8.230 nan 0.000 0.409 378 C N 1.085 120.441 119.300 0.092 0.000 2.539 378 C HA 0.826 5.286 4.460 0.000 0.000 0.392 378 C C 0.094 175.147 174.990 0.105 0.000 1.269 378 C CA -0.875 58.192 59.018 0.082 0.000 2.250 378 C CB -0.425 27.348 27.740 0.054 0.000 2.584 378 C HN 0.650 nan 8.230 nan 0.000 0.589 379 I N 2.415 123.037 120.570 0.088 0.000 2.498 379 I HA 0.510 4.680 4.170 0.000 0.000 0.290 379 I C 1.037 177.201 176.117 0.078 0.000 1.032 379 I CA -0.282 61.073 61.300 0.092 0.000 1.073 379 I CB 1.669 39.724 38.000 0.091 0.000 1.251 379 I HN 1.032 nan 8.210 nan 0.000 0.426 380 G N 2.721 111.564 108.800 0.072 0.000 2.559 380 G HA2 0.375 4.335 3.960 0.000 0.000 0.235 380 G HA3 0.375 4.335 3.960 0.000 0.000 0.235 380 G C 0.955 175.916 174.900 0.102 0.000 1.266 380 G CA 0.501 45.640 45.100 0.065 0.000 0.847 380 G HN 1.224 nan 8.290 nan 0.000 0.583 381 G N -0.621 108.269 108.800 0.149 0.000 2.162 381 G HA2 0.255 4.215 3.960 0.000 0.000 0.260 381 G HA3 0.255 4.215 3.960 0.000 0.000 0.260 381 G C 1.157 176.162 174.900 0.175 0.000 0.976 381 G CA 0.872 46.134 45.100 0.269 0.000 0.655 381 G HN 2.748 nan 8.290 nan 0.000 0.533 382 G N -1.252 107.615 108.800 0.112 0.000 2.643 382 G HA2 0.112 4.072 3.960 0.000 0.000 0.280 382 G HA3 0.112 4.072 3.960 0.000 0.000 0.280 382 G C -0.147 174.786 174.900 0.056 0.000 1.120 382 G CA 0.878 46.018 45.100 0.068 0.000 1.165 382 G HN 1.256 nan 8.290 nan 0.000 0.540 383 M N -0.784 118.853 119.600 0.062 0.000 2.683 383 M HA 0.714 5.194 4.480 0.000 0.000 0.274 383 M C 0.258 176.597 176.300 0.065 0.000 1.272 383 M CA -0.278 55.060 55.300 0.062 0.000 0.833 383 M CB 2.573 35.219 32.600 0.077 0.000 1.708 383 M HN 0.840 nan 8.290 nan 0.000 0.463 384 G N 0.206 109.048 108.800 0.070 0.000 2.690 384 G HA2 0.708 4.668 3.960 0.000 0.000 0.293 384 G HA3 0.708 4.668 3.960 0.000 0.000 0.293 384 G C -2.359 172.603 174.900 0.104 0.000 1.399 384 G CA -0.588 44.560 45.100 0.080 0.000 0.890 384 G HN 0.582 nan 8.290 nan 0.000 0.485 385 V N -0.066 119.923 119.914 0.124 0.000 2.808 385 V HA 0.909 5.029 4.120 0.000 0.000 0.308 385 V C -0.624 175.568 176.094 0.163 0.000 1.099 385 V CA 0.040 62.441 62.300 0.168 0.000 0.920 385 V CB 1.584 33.518 31.823 0.186 0.000 1.014 385 V HN 1.811 nan 8.190 nan 0.000 0.425 386 A N 6.754 129.687 122.820 0.188 0.000 2.556 386 A HA 0.973 5.293 4.320 0.000 0.000 0.294 386 A C -1.108 176.596 177.584 0.201 0.000 1.091 386 A CA -0.675 51.465 52.037 0.171 0.000 0.704 386 A CB 2.195 21.284 19.000 0.148 0.000 1.300 386 A HN 1.246 nan 8.150 nan 0.000 0.406 387 M N 1.333 121.030 119.600 0.163 0.000 2.271 387 M HA 0.458 4.938 4.480 0.000 0.000 0.285 387 M C -1.901 174.459 176.300 0.100 0.000 1.059 387 M CA -0.259 55.133 55.300 0.154 0.000 0.940 387 M CB 1.517 34.200 32.600 0.139 0.000 1.636 387 M HN 0.708 nan 8.290 nan 0.000 0.460 388 C N 5.509 124.828 119.300 0.032 0.000 2.347 388 C HA 0.645 5.105 4.460 0.000 0.000 0.353 388 C C -0.138 174.868 174.990 0.028 0.000 1.273 388 C CA -0.747 58.256 59.018 -0.025 0.000 1.861 388 C CB -0.245 27.242 27.740 -0.420 0.000 2.420 388 C HN 0.581 nan 8.230 nan 0.000 0.542 389 I N 3.001 123.686 120.570 0.191 0.000 2.474 389 I HA 0.507 4.677 4.170 0.000 0.000 0.294 389 I C -0.072 176.249 176.117 0.340 0.000 1.005 389 I CA -0.267 61.147 61.300 0.189 0.000 1.113 389 I CB 1.599 39.668 38.000 0.115 0.000 1.289 389 I HN 0.719 nan 8.210 nan 0.000 0.436 390 E N 3.260 123.623 120.200 0.271 0.000 2.234 390 E HA 0.412 4.762 4.350 0.000 0.000 0.266 390 E C -0.565 176.101 176.600 0.110 0.000 0.877 390 E CA -0.481 56.064 56.400 0.242 0.000 0.758 390 E CB 1.819 31.724 29.700 0.341 0.000 1.170 390 E HN 0.684 nan 8.360 nan 0.000 0.415 391 S N 4.062 119.797 115.700 0.057 0.000 2.585 391 S HA 0.321 4.791 4.470 0.000 0.000 0.273 391 S C 0.284 174.899 174.600 0.024 0.000 1.339 391 S CA -0.636 57.577 58.200 0.021 0.000 1.028 391 S CB 0.530 63.728 63.200 -0.003 0.000 0.906 391 S HN 0.485 nan 8.310 nan 0.000 0.528 392 L N 0.000 121.230 121.223 0.012 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.848 54.840 0.013 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