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 3m30_1_E DATA FIRST_RESID 2 DATA SEQUENCE AKFEDKVDLY DDRGNLVEEQ VPLEALSPLR NPAIKSIVQG IKRTVAVNLE DATA SEQUENCE GIENALKTAK VGGPACKIMG RELDLDIVGN AESIAAAAKE MIQVTEDDDT DATA SEQUENCE NVELLGGGKR ALVQVPSARF DVAAEYSAAP LVTATAFVQA IINEFDVSMY DATA SEQUENCE DANMVKAAVL GRYPQSVEYM GANIATMLDI PQKLEGPGYA LRNIMVNHVV DATA SEQUENCE AATLKNTLQA AALSTILEQT AMFEMGDAVG AFERMHLLGL AYQGMNADNL DATA SEQUENCE VFDLVKANGK EGTVGSVIAD LVERALEDGV IKVEKELTDY KVYGTDDLAM DATA SEQUENCE WNAYAAAGLM AATMVNQGAA RAAQGVSSTL LYYNDLIEFE TGLPSVDFGK DATA SEQUENCE VEGTAVGFSF FSHSIYGGGG PGIFNGNHIV TRHSKGFAIP CVAAAMALDA DATA SEQUENCE GTQMFSPEAT SGLIKEVFSQ VDEFREPLKY VVEAAAEIKN EI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.508 177.584 -0.126 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 K N 0.126 120.357 120.400 -0.281 0.000 2.243 3 K HA 0.181 4.501 4.320 -0.001 0.000 0.201 3 K C -0.646 175.580 176.600 -0.624 0.000 1.051 3 K CA 1.168 57.133 56.287 -0.536 0.000 0.970 3 K CB 0.037 31.984 32.500 -0.922 0.000 0.755 3 K HN 0.537 nan 8.250 nan 0.000 0.465 4 F N 0.529 120.514 119.950 0.058 0.000 2.546 4 F HA 0.249 4.775 4.527 -0.001 0.000 0.320 4 F C 1.041 176.876 175.800 0.059 0.000 1.076 4 F CA -1.130 56.907 58.000 0.063 0.000 0.928 4 F CB 1.373 40.422 39.000 0.082 0.000 1.189 4 F HN -0.264 nan 8.300 nan 0.000 0.465 5 E N 0.253 120.601 120.200 0.247 0.000 2.478 5 E HA 0.027 4.377 4.350 -0.001 0.000 0.194 5 E C -0.520 176.171 176.600 0.153 0.000 1.045 5 E CA 0.271 56.762 56.400 0.152 0.000 0.868 5 E CB -0.377 29.391 29.700 0.114 0.000 0.885 5 E HN 0.696 nan 8.360 nan 0.000 0.505 6 D N 1.143 121.655 120.400 0.187 0.000 2.414 6 D HA 0.101 4.740 4.640 -0.001 0.000 0.242 6 D C 0.050 176.437 176.300 0.145 0.000 1.129 6 D CA 0.630 54.727 54.000 0.161 0.000 0.885 6 D CB 0.881 41.782 40.800 0.168 0.000 1.198 6 D HN -0.220 nan 8.370 nan 0.000 0.437 7 K N 0.505 120.983 120.400 0.129 0.000 2.328 7 K HA 0.698 5.018 4.320 -0.001 0.000 0.246 7 K C -1.091 175.574 176.600 0.107 0.000 0.955 7 K CA -1.135 55.213 56.287 0.102 0.000 0.817 7 K CB 2.296 34.844 32.500 0.079 0.000 1.208 7 K HN 0.316 nan 8.250 nan 0.000 0.432 8 V N -1.860 118.091 119.914 0.062 0.000 2.962 8 V HA 0.510 4.630 4.120 -0.001 0.000 0.313 8 V C -1.172 174.932 176.094 0.017 0.000 1.099 8 V CA -1.048 61.268 62.300 0.027 0.000 0.971 8 V CB 2.068 33.837 31.823 -0.090 0.000 1.028 8 V HN 0.577 nan 8.190 nan 0.000 0.430 9 D N 2.974 123.405 120.400 0.051 0.000 2.177 9 D HA 0.653 5.292 4.640 -0.001 0.000 0.247 9 D C -0.431 175.910 176.300 0.068 0.000 1.063 9 D CA 0.095 54.121 54.000 0.043 0.000 0.867 9 D CB 1.978 42.860 40.800 0.136 0.000 1.168 9 D HN 0.596 nan 8.370 nan 0.000 0.445 10 L N 2.190 123.366 121.223 -0.078 0.000 2.334 10 L HA 0.454 4.794 4.340 -0.001 0.000 0.276 10 L C -0.723 176.022 176.870 -0.207 0.000 1.014 10 L CA -0.882 53.938 54.840 -0.034 0.000 0.815 10 L CB 0.834 42.855 42.059 -0.064 0.000 1.268 10 L HN 0.282 nan 8.230 nan 0.000 0.428 11 Y N -0.487 119.746 120.300 -0.113 0.000 2.630 11 Y HA 0.369 4.919 4.550 -0.001 0.000 0.337 11 Y C -0.030 175.793 175.900 -0.129 0.000 1.051 11 Y CA -1.260 56.757 58.100 -0.139 0.000 1.121 11 Y CB 1.277 39.624 38.460 -0.188 0.000 1.299 11 Y HN 0.623 nan 8.280 nan 0.000 0.498 12 D N -1.407 118.994 120.400 0.000 0.000 2.529 12 D HA 0.120 4.760 4.640 -0.001 0.000 0.273 12 D C 0.204 176.493 176.300 -0.018 0.000 1.197 12 D CA -0.544 53.438 54.000 -0.030 0.000 1.070 12 D CB 0.339 41.104 40.800 -0.058 0.000 1.134 12 D HN 0.560 nan 8.370 nan 0.000 0.590 13 D N -1.578 118.826 120.400 0.007 0.000 2.352 13 D HA -0.076 4.564 4.640 -0.001 0.000 0.232 13 D C 0.704 177.072 176.300 0.114 0.000 1.055 13 D CA 0.121 54.161 54.000 0.067 0.000 0.891 13 D CB -0.032 40.810 40.800 0.070 0.000 0.897 13 D HN 0.140 nan 8.370 nan 0.000 0.529 14 R N -0.418 120.093 120.500 0.019 0.000 2.432 14 R HA 0.337 4.676 4.340 -0.001 0.000 0.260 14 R C 1.339 177.472 176.300 -0.278 0.000 0.935 14 R CA 0.391 56.512 56.100 0.036 0.000 1.080 14 R CB 0.163 30.476 30.300 0.021 0.000 1.155 14 R HN 0.298 nan 8.270 nan 0.000 0.531 15 G N 1.640 110.042 108.800 -0.664 0.000 2.143 15 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.249 15 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.249 15 G C -0.191 174.498 174.900 -0.352 0.000 0.981 15 G CA -0.231 44.122 45.100 -1.246 0.000 0.665 15 G HN 0.254 nan 8.290 nan 0.000 0.528 16 N N 0.064 118.684 118.700 -0.132 0.000 2.498 16 N HA 0.483 5.222 4.740 -0.001 0.000 0.287 16 N C 0.291 175.760 175.510 -0.068 0.000 1.097 16 N CA -0.648 52.383 53.050 -0.032 0.000 0.973 16 N CB 1.772 40.215 38.487 -0.072 0.000 1.153 16 N HN 0.260 nan 8.380 nan 0.000 0.472 17 L N 2.245 123.312 121.223 -0.260 0.000 2.525 17 L HA -0.049 4.291 4.340 -0.001 0.000 0.278 17 L C 0.729 177.353 176.870 -0.411 0.000 1.218 17 L CA 0.615 55.012 54.840 -0.739 0.000 0.878 17 L CB 0.563 42.256 42.059 -0.610 0.000 1.127 17 L HN 0.408 nan 8.230 nan 0.000 0.492 18 V N 2.135 121.798 119.914 -0.418 0.000 2.911 18 V HA 0.324 4.444 4.120 -0.001 0.000 0.237 18 V C -0.061 175.906 176.094 -0.212 0.000 1.156 18 V CA 0.388 62.545 62.300 -0.239 0.000 1.180 18 V CB 0.267 31.983 31.823 -0.179 0.000 0.932 18 V HN 0.834 nan 8.190 nan 0.000 0.483 19 E N 0.513 120.568 120.200 -0.241 0.000 2.311 19 E HA 0.354 4.704 4.350 -0.001 0.000 0.281 19 E C -0.826 175.678 176.600 -0.160 0.000 0.905 19 E CA -0.468 55.835 56.400 -0.162 0.000 0.778 19 E CB 1.591 31.225 29.700 -0.109 0.000 1.240 19 E HN 0.590 nan 8.360 nan 0.000 0.410 20 E N 3.714 123.844 120.200 -0.117 0.000 2.248 20 E HA 0.328 4.677 4.350 -0.001 0.000 0.272 20 E C -0.559 176.019 176.600 -0.037 0.000 1.008 20 E CA -0.662 55.690 56.400 -0.081 0.000 0.856 20 E CB 0.958 30.620 29.700 -0.064 0.000 1.120 20 E HN 0.346 nan 8.360 nan 0.000 0.397 21 Q N -0.405 119.392 119.800 -0.006 0.000 2.463 21 Q HA -0.126 4.214 4.340 -0.001 0.000 0.299 21 Q C -0.931 175.077 176.000 0.012 0.000 1.353 21 Q CA 0.630 56.442 55.803 0.015 0.000 0.828 21 Q CB -1.850 26.896 28.738 0.014 0.000 1.157 21 Q HN 0.493 nan 8.270 nan 0.000 0.436 22 V N 1.349 121.268 119.914 0.008 0.000 2.461 22 V HA 0.239 4.359 4.120 -0.001 0.000 0.275 22 V C -1.700 174.414 176.094 0.033 0.000 1.047 22 V CA -1.277 61.028 62.300 0.008 0.000 0.955 22 V CB 1.229 33.047 31.823 -0.009 0.000 0.988 22 V HN 0.118 nan 8.190 nan 0.000 0.471 23 P HA 0.038 nan 4.420 nan 0.000 0.268 23 P C 0.686 178.036 177.300 0.085 0.000 1.205 23 P CA -0.218 62.925 63.100 0.072 0.000 0.771 23 P CB 0.660 32.401 31.700 0.067 0.000 0.858 24 L N 4.061 125.358 121.223 0.125 0.000 2.042 24 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 24 L C 1.766 178.721 176.870 0.142 0.000 1.076 24 L CA 2.029 56.949 54.840 0.133 0.000 0.749 24 L CB -1.133 41.032 42.059 0.176 0.000 0.893 24 L HN 0.382 nan 8.230 nan 0.000 0.432 25 E N -0.492 119.818 120.200 0.182 0.000 2.265 25 E HA -0.156 4.194 4.350 -0.001 0.000 0.196 25 E C 2.054 178.699 176.600 0.075 0.000 0.996 25 E CA 0.788 57.282 56.400 0.157 0.000 0.832 25 E CB -0.294 29.506 29.700 0.166 0.000 0.756 25 E HN 0.667 nan 8.360 nan 0.000 0.491 26 A N 0.547 123.400 122.820 0.055 0.000 2.172 26 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 26 A C 1.832 179.422 177.584 0.011 0.000 1.154 26 A CA 0.732 52.783 52.037 0.024 0.000 0.701 26 A CB -0.202 18.809 19.000 0.018 0.000 0.789 26 A HN 0.173 nan 8.150 nan 0.000 0.465 27 L N -0.574 120.660 121.223 0.019 0.000 2.607 27 L HA 0.121 4.460 4.340 -0.001 0.000 0.228 27 L C 1.149 178.008 176.870 -0.017 0.000 1.123 27 L CA -0.166 54.675 54.840 0.002 0.000 0.890 27 L CB 0.133 42.196 42.059 0.007 0.000 1.103 27 L HN 0.305 nan 8.230 nan 0.000 0.468 28 S N 0.675 116.362 115.700 -0.021 0.000 2.549 28 S HA 0.107 4.576 4.470 -0.001 0.000 0.283 28 S C -1.379 173.083 174.600 -0.231 0.000 1.320 28 S CA -1.101 57.029 58.200 -0.117 0.000 1.058 28 S CB 0.978 64.130 63.200 -0.081 0.000 0.882 28 S HN -0.045 nan 8.310 nan 0.000 0.498 29 P HA -0.061 nan 4.420 nan 0.000 0.219 29 P C 0.973 178.076 177.300 -0.328 0.000 1.146 29 P CA 1.056 63.944 63.100 -0.354 0.000 0.808 29 P CB 0.026 31.451 31.700 -0.459 0.000 0.779 30 L N -1.812 119.155 121.223 -0.426 0.000 2.465 30 L HA -0.031 4.309 4.340 -0.001 0.000 0.224 30 L C 2.083 178.885 176.870 -0.114 0.000 1.145 30 L CA 0.952 55.657 54.840 -0.225 0.000 0.834 30 L CB -0.315 41.642 42.059 -0.171 0.000 0.944 30 L HN -0.031 nan 8.230 nan 0.000 0.451 31 R N -1.660 118.776 120.500 -0.107 0.000 2.470 31 R HA 0.162 4.501 4.340 -0.001 0.000 0.210 31 R C 0.603 176.877 176.300 -0.042 0.000 0.873 31 R CA -0.039 56.031 56.100 -0.050 0.000 1.015 31 R CB -0.382 29.904 30.300 -0.025 0.000 1.348 31 R HN 0.127 nan 8.270 nan 0.000 0.650 32 N N 4.207 122.875 118.700 -0.053 0.000 2.442 32 N HA 0.045 4.785 4.740 -0.001 0.000 0.265 32 N C -1.753 173.742 175.510 -0.025 0.000 1.138 32 N CA -1.192 51.839 53.050 -0.031 0.000 0.956 32 N CB 1.769 40.237 38.487 -0.032 0.000 1.067 32 N HN -0.095 nan 8.380 nan 0.000 0.474 33 P HA -0.022 nan 4.420 nan 0.000 0.225 33 P C 0.781 178.080 177.300 -0.002 0.000 1.156 33 P CA 0.641 63.736 63.100 -0.008 0.000 0.787 33 P CB 0.225 31.924 31.700 -0.002 0.000 0.802 34 A N 0.054 122.883 122.820 0.015 0.000 1.929 34 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 34 A C 2.283 179.878 177.584 0.019 0.000 1.176 34 A CA 0.886 52.941 52.037 0.030 0.000 0.628 34 A CB -1.380 17.671 19.000 0.085 0.000 0.816 34 A HN 0.086 nan 8.150 nan 0.000 0.444 35 I N -0.413 120.159 120.570 0.003 0.000 2.226 35 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 35 I C 2.530 178.635 176.117 -0.021 0.000 1.100 35 I CA 1.808 63.100 61.300 -0.013 0.000 1.374 35 I CB -0.257 37.717 38.000 -0.045 0.000 1.057 35 I HN 0.396 nan 8.210 nan 0.000 0.413 36 K N 0.898 121.281 120.400 -0.028 0.000 2.044 36 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 36 K C 2.270 178.861 176.600 -0.014 0.000 1.049 36 K CA 1.994 58.266 56.287 -0.025 0.000 0.927 36 K CB -0.033 32.452 32.500 -0.024 0.000 0.713 36 K HN 0.132 nan 8.250 nan 0.000 0.443 37 S N 0.871 116.564 115.700 -0.012 0.000 2.359 37 S HA -0.139 4.331 4.470 -0.001 0.000 0.224 37 S C 1.894 176.508 174.600 0.023 0.000 1.035 37 S CA 1.544 59.733 58.200 -0.017 0.000 1.018 37 S CB -0.257 62.915 63.200 -0.047 0.000 0.876 37 S HN 0.279 nan 8.310 nan 0.000 0.448 38 I N 0.870 121.472 120.570 0.054 0.000 2.142 38 I HA -0.166 4.004 4.170 -0.001 0.000 0.240 38 I C 2.212 178.393 176.117 0.106 0.000 1.078 38 I CA 0.972 62.366 61.300 0.156 0.000 1.343 38 I CB -0.458 37.612 38.000 0.117 0.000 1.046 38 I HN 0.140 nan 8.210 nan 0.000 0.405 39 V N 0.366 120.288 119.914 0.014 0.000 2.295 39 V HA -0.313 3.807 4.120 -0.001 0.000 0.246 39 V C 2.411 178.475 176.094 -0.050 0.000 1.049 39 V CA 1.894 64.172 62.300 -0.038 0.000 1.024 39 V CB -0.753 31.041 31.823 -0.049 0.000 0.648 39 V HN 0.482 nan 8.190 nan 0.000 0.447 40 Q N -0.098 119.679 119.800 -0.038 0.000 2.124 40 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 40 Q C 2.390 178.334 176.000 -0.092 0.000 0.977 40 Q CA 1.507 57.256 55.803 -0.090 0.000 0.850 40 Q CB -0.539 28.162 28.738 -0.061 0.000 0.901 40 Q HN 0.731 nan 8.270 nan 0.000 0.429 41 G N 1.597 110.428 108.800 0.051 0.000 2.459 41 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 41 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 41 G C 1.380 176.443 174.900 0.271 0.000 1.183 41 G CA 0.630 45.863 45.100 0.222 0.000 0.776 41 G HN 0.179 nan 8.290 nan 0.000 0.552 42 I N 1.067 121.695 120.570 0.096 0.000 2.361 42 I HA -0.081 4.089 4.170 -0.001 0.000 0.251 42 I C 2.570 178.632 176.117 -0.091 0.000 1.133 42 I CA 1.095 62.329 61.300 -0.109 0.000 1.413 42 I CB -0.807 37.037 38.000 -0.259 0.000 1.073 42 I HN 0.246 nan 8.210 nan 0.000 0.424 43 K N 0.673 120.969 120.400 -0.173 0.000 2.097 43 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 43 K C 1.913 178.306 176.600 -0.345 0.000 1.049 43 K CA 1.193 57.324 56.287 -0.259 0.000 0.933 43 K CB -0.105 32.174 32.500 -0.369 0.000 0.717 43 K HN 0.427 nan 8.250 nan 0.000 0.442 44 R N 0.129 120.400 120.500 -0.381 0.000 2.362 44 R HA 0.116 4.455 4.340 -0.001 0.000 0.227 44 R C -0.269 176.035 176.300 0.006 0.000 0.905 44 R CA 0.107 56.005 56.100 -0.337 0.000 1.067 44 R CB 0.333 30.391 30.300 -0.404 0.000 1.078 44 R HN -0.194 nan 8.270 nan 0.000 0.516 45 T N 1.584 116.174 114.554 0.059 0.000 2.799 45 T HA 0.452 4.802 4.350 -0.001 0.000 0.286 45 T C -0.695 174.062 174.700 0.095 0.000 0.973 45 T CA -0.379 61.728 62.100 0.011 0.000 1.035 45 T CB 2.101 70.913 68.868 -0.092 0.000 0.932 45 T HN -0.061 nan 8.240 nan 0.000 0.469 46 V N 1.869 121.787 119.914 0.007 0.000 2.789 46 V HA 0.787 4.906 4.120 -0.001 0.000 0.311 46 V C -0.124 175.964 176.094 -0.009 0.000 1.073 46 V CA -1.250 61.100 62.300 0.084 0.000 0.921 46 V CB 1.953 33.820 31.823 0.073 0.000 1.009 46 V HN 1.050 nan 8.190 nan 0.000 0.426 47 A N 3.493 126.366 122.820 0.088 0.000 2.292 47 A HA 0.804 5.124 4.320 -0.001 0.000 0.319 47 A C -0.658 176.889 177.584 -0.061 0.000 1.206 47 A CA -0.463 51.585 52.037 0.020 0.000 0.835 47 A CB 1.052 20.134 19.000 0.137 0.000 1.164 47 A HN 0.723 nan 8.150 nan 0.000 0.505 48 V N 3.395 123.213 119.914 -0.159 0.000 2.370 48 V HA 0.257 4.376 4.120 -0.001 0.000 0.283 48 V C -0.044 175.932 176.094 -0.197 0.000 1.023 48 V CA -0.780 61.352 62.300 -0.281 0.000 0.857 48 V CB 1.449 32.877 31.823 -0.659 0.000 0.985 48 V HN 0.875 nan 8.190 nan 0.000 0.443 49 N N 4.638 123.255 118.700 -0.140 0.000 2.801 49 N HA 0.324 5.063 4.740 -0.001 0.000 0.235 49 N C 0.771 176.236 175.510 -0.075 0.000 1.069 49 N CA -0.179 52.824 53.050 -0.078 0.000 0.946 49 N CB 0.738 39.201 38.487 -0.039 0.000 1.212 49 N HN 0.657 nan 8.380 nan 0.000 0.509 50 L N 1.164 122.344 121.223 -0.072 0.000 2.083 50 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 50 L C 2.163 179.034 176.870 0.002 0.000 1.083 50 L CA 1.067 55.892 54.840 -0.024 0.000 0.752 50 L CB -0.156 41.913 42.059 0.017 0.000 0.899 50 L HN 0.586 nan 8.230 nan 0.000 0.433 51 E N 0.452 120.652 120.200 -0.001 0.000 2.077 51 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 51 E C 2.170 178.769 176.600 -0.002 0.000 0.989 51 E CA 1.267 57.669 56.400 0.003 0.000 0.800 51 E CB -0.146 29.556 29.700 0.003 0.000 0.746 51 E HN 0.448 nan 8.360 nan 0.000 0.452 52 G N 1.233 110.029 108.800 -0.007 0.000 2.418 52 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 52 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 52 G C 1.602 176.501 174.900 -0.003 0.000 1.158 52 G CA 0.880 45.977 45.100 -0.005 0.000 0.771 52 G HN 0.253 nan 8.290 nan 0.000 0.545 53 I N 0.396 120.963 120.570 -0.005 0.000 2.179 53 I HA -0.166 4.004 4.170 -0.001 0.000 0.242 53 I C 2.662 178.781 176.117 0.003 0.000 1.088 53 I CA 1.572 62.874 61.300 0.004 0.000 1.357 53 I CB -0.229 37.779 38.000 0.013 0.000 1.051 53 I HN 0.288 nan 8.210 nan 0.000 0.409 54 E N 1.082 121.283 120.200 0.001 0.000 2.058 54 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 54 E C 1.931 178.518 176.600 -0.021 0.000 0.997 54 E CA 1.518 57.908 56.400 -0.017 0.000 0.801 54 E CB 0.057 29.750 29.700 -0.011 0.000 0.746 54 E HN 0.427 nan 8.360 nan 0.000 0.450 55 N N 0.310 119.003 118.700 -0.011 0.000 2.142 55 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 55 N C 1.623 177.129 175.510 -0.007 0.000 1.023 55 N CA 1.266 54.310 53.050 -0.010 0.000 0.852 55 N CB -0.451 38.033 38.487 -0.004 0.000 0.998 55 N HN 0.245 nan 8.380 nan 0.000 0.424 56 A N 1.162 123.981 122.820 -0.002 0.000 1.902 56 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 56 A C 2.382 179.965 177.584 -0.001 0.000 1.181 56 A CA 0.907 52.946 52.037 0.003 0.000 0.623 56 A CB -0.706 18.299 19.000 0.009 0.000 0.818 56 A HN 0.208 nan 8.150 nan 0.000 0.443 57 L N -0.816 120.402 121.223 -0.007 0.000 2.056 57 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 57 L C 2.625 179.482 176.870 -0.022 0.000 1.078 57 L CA 1.890 56.721 54.840 -0.014 0.000 0.749 57 L CB -0.388 41.655 42.059 -0.028 0.000 0.901 57 L HN 0.444 nan 8.230 nan 0.000 0.433 58 K N -0.161 120.221 120.400 -0.029 0.000 2.103 58 K HA -0.195 4.125 4.320 -0.001 0.000 0.207 58 K C 1.840 178.429 176.600 -0.018 0.000 1.048 58 K CA 1.946 58.215 56.287 -0.030 0.000 0.930 58 K CB 0.006 32.488 32.500 -0.031 0.000 0.716 58 K HN 0.437 nan 8.250 nan 0.000 0.444 59 T N -3.385 111.162 114.554 -0.011 0.000 3.060 59 T HA 0.335 4.685 4.350 -0.001 0.000 0.249 59 T C 0.830 175.529 174.700 -0.001 0.000 1.079 59 T CA 0.353 62.449 62.100 -0.005 0.000 1.013 59 T CB 0.388 69.254 68.868 -0.002 0.000 0.975 59 T HN 0.267 nan 8.240 nan 0.000 0.518 60 A N 0.996 123.815 122.820 -0.001 0.000 2.860 60 A HA -0.199 4.121 4.320 -0.001 0.000 0.267 60 A C 0.395 177.984 177.584 0.008 0.000 1.421 60 A CA 1.109 53.149 52.037 0.005 0.000 0.831 60 A CB -2.552 16.451 19.000 0.005 0.000 1.041 60 A HN 0.650 nan 8.150 nan 0.000 0.623 61 K N 0.325 120.730 120.400 0.008 0.000 2.184 61 K HA 0.452 4.771 4.320 -0.001 0.000 0.259 61 K C 0.010 176.620 176.600 0.017 0.000 1.119 61 K CA 0.389 56.684 56.287 0.012 0.000 0.991 61 K CB 0.775 33.281 32.500 0.010 0.000 1.522 61 K HN 0.823 nan 8.250 nan 0.000 0.405 62 V N -2.039 117.887 119.914 0.020 0.000 3.040 62 V HA 0.863 4.982 4.120 -0.001 0.000 0.312 62 V C 0.666 176.779 176.094 0.031 0.000 1.115 62 V CA -0.347 61.969 62.300 0.027 0.000 0.998 62 V CB 1.559 33.399 31.823 0.028 0.000 1.042 62 V HN 0.739 nan 8.190 nan 0.000 0.433 63 G N -0.148 108.677 108.800 0.040 0.000 2.176 63 G HA2 0.417 4.376 3.960 -0.001 0.000 0.232 63 G HA3 0.417 4.376 3.960 -0.001 0.000 0.232 63 G C 1.278 176.203 174.900 0.042 0.000 0.986 63 G CA 0.288 45.415 45.100 0.044 0.000 0.643 63 G HN 3.075 nan 8.290 nan 0.000 0.522 64 G N -1.410 107.413 108.800 0.039 0.000 2.354 64 G HA2 0.432 4.392 3.960 -0.001 0.000 0.582 64 G HA3 0.432 4.392 3.960 -0.001 0.000 0.582 64 G C -2.928 171.989 174.900 0.028 0.000 1.316 64 G CA -0.066 45.055 45.100 0.036 0.000 0.995 64 G HN 0.662 nan 8.290 nan 0.000 0.573 65 P HA 0.397 nan 4.420 nan 0.000 0.264 65 P C 0.851 178.162 177.300 0.020 0.000 1.193 65 P CA 2.092 65.207 63.100 0.024 0.000 0.763 65 P CB 1.053 32.767 31.700 0.023 0.000 0.810 66 A N 1.343 124.173 122.820 0.018 0.000 3.413 66 A HA -0.243 4.076 4.320 -0.001 0.000 0.268 66 A C 0.725 178.317 177.584 0.014 0.000 1.128 66 A CA 1.041 53.087 52.037 0.015 0.000 1.062 66 A CB -2.460 16.548 19.000 0.014 0.000 1.121 66 A HN 0.564 nan 8.150 nan 0.000 0.895 67 C N -0.069 119.241 119.300 0.016 0.000 2.539 67 C HA 0.684 5.144 4.460 -0.001 0.000 0.392 67 C C 0.556 175.554 174.990 0.014 0.000 1.269 67 C CA 0.406 59.433 59.018 0.015 0.000 2.250 67 C CB 0.932 28.683 27.740 0.019 0.000 2.584 67 C HN 0.737 nan 8.230 nan 0.000 0.589 68 K N 1.875 122.282 120.400 0.012 0.000 2.557 68 K HA 0.589 4.909 4.320 -0.001 0.000 0.261 68 K C -1.860 174.746 176.600 0.010 0.000 0.932 68 K CA -0.485 55.808 56.287 0.011 0.000 0.829 68 K CB 1.029 33.534 32.500 0.008 0.000 1.358 68 K HN 0.695 nan 8.250 nan 0.000 0.430 69 I N 5.054 125.631 120.570 0.010 0.000 2.428 69 I HA 0.264 4.433 4.170 -0.001 0.000 0.279 69 I C 0.006 176.128 176.117 0.008 0.000 1.040 69 I CA -0.702 60.604 61.300 0.010 0.000 1.171 69 I CB 1.325 39.332 38.000 0.013 0.000 1.312 69 I HN 0.535 nan 8.210 nan 0.000 0.470 70 M N 4.587 124.190 119.600 0.006 0.000 2.260 70 M HA 0.110 4.589 4.480 -0.001 0.000 0.348 70 M C 1.384 177.686 176.300 0.004 0.000 1.342 70 M CA 1.204 56.506 55.300 0.004 0.000 1.040 70 M CB 0.187 32.788 32.600 0.003 0.000 1.810 70 M HN 0.955 nan 8.290 nan 0.000 0.453 71 G N 1.961 110.762 108.800 0.003 0.000 2.194 71 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.236 71 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.236 71 G C 0.854 175.757 174.900 0.005 0.000 0.987 71 G CA -0.347 44.755 45.100 0.002 0.000 0.635 71 G HN 0.625 nan 8.290 nan 0.000 0.520 72 R N 0.713 121.217 120.500 0.007 0.000 2.334 72 R HA 0.231 4.570 4.340 -0.001 0.000 0.216 72 R C 0.444 176.748 176.300 0.007 0.000 0.905 72 R CA 0.090 56.197 56.100 0.012 0.000 1.064 72 R CB 0.124 30.434 30.300 0.015 0.000 1.046 72 R HN 0.559 nan 8.270 nan 0.000 0.508 73 E N 0.990 121.191 120.200 0.001 0.000 2.481 73 E HA 0.064 4.414 4.350 -0.001 0.000 0.263 73 E C -0.425 176.168 176.600 -0.012 0.000 0.992 73 E CA 0.720 57.116 56.400 -0.007 0.000 0.938 73 E CB 0.434 30.129 29.700 -0.009 0.000 0.933 73 E HN 0.024 nan 8.360 nan 0.000 0.453 74 L N 2.478 123.687 121.223 -0.024 0.000 2.470 74 L HA 0.316 4.656 4.340 -0.001 0.000 0.268 74 L C -0.957 175.870 176.870 -0.072 0.000 0.964 74 L CA -0.870 53.945 54.840 -0.041 0.000 0.839 74 L CB 2.011 44.047 42.059 -0.038 0.000 1.276 74 L HN 0.418 nan 8.230 nan 0.000 0.403 75 D N 4.677 125.023 120.400 -0.089 0.000 2.454 75 D HA 0.504 5.143 4.640 -0.001 0.000 0.225 75 D C -1.081 175.098 176.300 -0.202 0.000 1.081 75 D CA -0.023 53.910 54.000 -0.112 0.000 0.864 75 D CB 0.717 41.472 40.800 -0.075 0.000 1.040 75 D HN 0.290 nan 8.370 nan 0.000 0.517 76 L N 2.338 123.383 121.223 -0.297 0.000 2.365 76 L HA 0.349 4.689 4.340 -0.001 0.000 0.273 76 L C 0.159 176.732 176.870 -0.496 0.000 1.000 76 L CA -1.024 53.441 54.840 -0.624 0.000 0.819 76 L CB 2.109 43.634 42.059 -0.890 0.000 1.284 76 L HN 0.134 nan 8.230 nan 0.000 0.418 77 D N 2.437 122.540 120.400 -0.495 0.000 2.741 77 D HA 0.222 4.861 4.640 -0.001 0.000 0.233 77 D C 0.991 177.372 176.300 0.136 0.000 1.160 77 D CA 0.067 54.018 54.000 -0.081 0.000 1.003 77 D CB 0.240 41.077 40.800 0.061 0.000 1.064 77 D HN 0.417 nan 8.370 nan 0.000 0.503 78 I N 0.252 120.857 120.570 0.059 0.000 2.202 78 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 78 I C 2.242 178.470 176.117 0.185 0.000 1.091 78 I CA 0.558 62.008 61.300 0.249 0.000 1.368 78 I CB 0.073 38.165 38.000 0.153 0.000 1.058 78 I HN 0.147 nan 8.210 nan 0.000 0.410 79 V N 0.968 120.945 119.914 0.104 0.000 2.490 79 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 79 V C 2.470 178.615 176.094 0.085 0.000 1.061 79 V CA 2.038 64.387 62.300 0.081 0.000 1.064 79 V CB -1.276 30.576 31.823 0.048 0.000 0.670 79 V HN 0.593 nan 8.190 nan 0.000 0.461 80 G N -0.254 108.602 108.800 0.094 0.000 2.509 80 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.218 80 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.218 80 G C 1.011 175.971 174.900 0.099 0.000 1.124 80 G CA 0.465 45.617 45.100 0.086 0.000 0.776 80 G HN 0.547 nan 8.290 nan 0.000 0.547 81 N N 0.147 118.930 118.700 0.139 0.000 2.351 81 N HA 0.248 4.988 4.740 -0.001 0.000 0.254 81 N C 1.775 177.332 175.510 0.078 0.000 1.241 81 N CA 0.409 53.518 53.050 0.099 0.000 0.883 81 N CB 1.082 39.635 38.487 0.110 0.000 1.202 81 N HN 0.208 nan 8.380 nan 0.000 0.512 82 A N 1.180 124.054 122.820 0.090 0.000 1.908 82 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 82 A C 2.082 179.706 177.584 0.067 0.000 1.181 82 A CA 1.397 53.491 52.037 0.096 0.000 0.627 82 A CB -0.287 18.767 19.000 0.091 0.000 0.818 82 A HN 0.402 nan 8.150 nan 0.000 0.445 83 E N -0.459 119.763 120.200 0.037 0.000 2.077 83 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 83 E C 2.185 178.779 176.600 -0.010 0.000 0.989 83 E CA 1.289 57.699 56.400 0.017 0.000 0.800 83 E CB -0.178 29.527 29.700 0.008 0.000 0.746 83 E HN 0.564 nan 8.360 nan 0.000 0.452 84 S N -0.095 115.589 115.700 -0.026 0.000 2.368 84 S HA -0.117 4.352 4.470 -0.001 0.000 0.225 84 S C 1.969 176.517 174.600 -0.087 0.000 1.030 84 S CA 1.068 59.230 58.200 -0.063 0.000 0.999 84 S CB -0.245 62.902 63.200 -0.089 0.000 0.844 84 S HN 0.339 nan 8.310 nan 0.000 0.459 85 I N 1.445 121.978 120.570 -0.062 0.000 2.252 85 I HA -0.113 4.056 4.170 -0.001 0.000 0.245 85 I C 2.791 178.816 176.117 -0.153 0.000 1.102 85 I CA 1.102 62.353 61.300 -0.080 0.000 1.385 85 I CB -0.464 37.559 38.000 0.038 0.000 1.064 85 I HN 0.385 nan 8.210 nan 0.000 0.414 86 A N 0.607 123.401 122.820 -0.044 0.000 1.930 86 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 86 A C 2.519 180.019 177.584 -0.138 0.000 1.175 86 A CA 1.730 53.730 52.037 -0.062 0.000 0.627 86 A CB -0.790 18.279 19.000 0.115 0.000 0.815 86 A HN 0.421 nan 8.150 nan 0.000 0.443 87 A N -0.129 122.634 122.820 -0.095 0.000 1.902 87 A HA 0.180 4.500 4.320 -0.001 0.000 0.217 87 A C 2.486 179.991 177.584 -0.132 0.000 1.181 87 A CA 2.010 53.992 52.037 -0.093 0.000 0.623 87 A CB -0.948 18.013 19.000 -0.065 0.000 0.818 87 A HN 1.016 nan 8.150 nan 0.000 0.443 88 A N -0.177 122.547 122.820 -0.160 0.000 1.930 88 A HA 0.208 4.528 4.320 -0.001 0.000 0.217 88 A C 2.491 179.936 177.584 -0.230 0.000 1.175 88 A CA 1.919 53.855 52.037 -0.169 0.000 0.627 88 A CB -0.966 17.934 19.000 -0.166 0.000 0.815 88 A HN 1.014 nan 8.150 nan 0.000 0.443 89 A N -0.029 122.565 122.820 -0.377 0.000 1.877 89 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 89 A C 2.139 179.548 177.584 -0.292 0.000 1.186 89 A CA 2.074 53.801 52.037 -0.516 0.000 0.620 89 A CB -0.488 17.731 19.000 -1.301 0.000 0.822 89 A HN 0.551 nan 8.150 nan 0.000 0.443 90 K N -0.185 120.085 120.400 -0.217 0.000 2.097 90 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 90 K C 1.872 178.421 176.600 -0.086 0.000 1.049 90 K CA 1.545 57.767 56.287 -0.109 0.000 0.933 90 K CB -0.194 32.264 32.500 -0.070 0.000 0.717 90 K HN 0.609 nan 8.250 nan 0.000 0.442 91 E N 0.078 120.220 120.200 -0.097 0.000 2.130 91 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 91 E C 1.968 178.526 176.600 -0.070 0.000 0.998 91 E CA 1.573 57.928 56.400 -0.074 0.000 0.806 91 E CB -0.073 29.581 29.700 -0.077 0.000 0.738 91 E HN 0.462 nan 8.360 nan 0.000 0.459 92 M N -0.202 119.345 119.600 -0.088 0.000 2.334 92 M HA -0.006 4.474 4.480 -0.001 0.000 0.266 92 M C 2.177 178.445 176.300 -0.054 0.000 1.082 92 M CA 0.755 56.012 55.300 -0.072 0.000 1.141 92 M CB 0.090 32.639 32.600 -0.086 0.000 1.380 92 M HN 0.066 nan 8.290 nan 0.000 0.440 93 I N 0.330 120.869 120.570 -0.052 0.000 2.286 93 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 93 I C 1.577 177.687 176.117 -0.012 0.000 1.104 93 I CA 0.522 61.811 61.300 -0.018 0.000 1.397 93 I CB -0.353 37.651 38.000 0.006 0.000 1.072 93 I HN 0.379 nan 8.210 nan 0.000 0.417 94 Q N 0.659 120.448 119.800 -0.019 0.000 2.492 94 Q HA 0.078 4.417 4.340 -0.001 0.000 0.238 94 Q C 0.723 176.713 176.000 -0.017 0.000 1.045 94 Q CA -0.136 55.660 55.803 -0.011 0.000 0.934 94 Q CB 1.231 29.959 28.738 -0.016 0.000 1.276 94 Q HN 0.013 nan 8.270 nan 0.000 0.521 95 V N 0.300 120.207 119.914 -0.011 0.000 2.521 95 V HA 0.034 4.153 4.120 -0.001 0.000 0.239 95 V C 0.978 177.062 176.094 -0.016 0.000 1.053 95 V CA 1.576 63.867 62.300 -0.016 0.000 1.073 95 V CB 0.439 32.254 31.823 -0.013 0.000 0.746 95 V HN 1.053 nan 8.190 nan 0.000 0.476 96 T N -0.944 113.603 114.554 -0.011 0.000 2.906 96 T HA 0.511 4.860 4.350 -0.001 0.000 0.295 96 T C -0.517 174.175 174.700 -0.014 0.000 1.075 96 T CA -0.736 61.356 62.100 -0.013 0.000 1.005 96 T CB 2.184 71.045 68.868 -0.010 0.000 1.136 96 T HN 0.504 nan 8.240 nan 0.000 0.498 97 E N 0.776 120.966 120.200 -0.016 0.000 2.404 97 E HA 0.161 4.511 4.350 -0.001 0.000 0.261 97 E C -0.724 175.867 176.600 -0.014 0.000 1.074 97 E CA -0.445 55.944 56.400 -0.017 0.000 0.917 97 E CB 0.072 29.761 29.700 -0.019 0.000 0.965 97 E HN 0.692 nan 8.360 nan 0.000 0.433 98 D N 0.106 120.498 120.400 -0.014 0.000 3.077 98 D HA -0.169 4.471 4.640 -0.001 0.000 0.217 98 D C -0.017 176.277 176.300 -0.010 0.000 1.162 98 D CA 1.832 55.824 54.000 -0.013 0.000 0.943 98 D CB -1.324 39.468 40.800 -0.012 0.000 1.122 98 D HN 0.745 nan 8.370 nan 0.000 0.413 99 D N 0.846 121.241 120.400 -0.007 0.000 2.469 99 D HA 0.177 4.816 4.640 -0.001 0.000 0.278 99 D C 0.913 177.212 176.300 -0.002 0.000 1.231 99 D CA -0.125 53.874 54.000 -0.002 0.000 1.075 99 D CB 0.307 41.110 40.800 0.004 0.000 1.121 99 D HN -0.009 nan 8.370 nan 0.000 0.571 100 D N -1.707 118.697 120.400 0.006 0.000 2.352 100 D HA 0.011 4.650 4.640 -0.001 0.000 0.236 100 D C -0.254 176.048 176.300 0.005 0.000 1.148 100 D CA -0.334 53.665 54.000 -0.001 0.000 0.844 100 D CB -1.055 39.743 40.800 -0.003 0.000 0.933 100 D HN 0.156 nan 8.370 nan 0.000 0.507 101 T N 1.492 116.052 114.554 0.011 0.000 2.916 101 T HA 0.178 4.527 4.350 -0.001 0.000 0.303 101 T C 0.061 174.760 174.700 -0.002 0.000 1.025 101 T CA -0.213 61.896 62.100 0.016 0.000 1.142 101 T CB 0.489 69.366 68.868 0.014 0.000 0.947 101 T HN 0.143 nan 8.240 nan 0.000 0.544 102 N N 2.005 120.703 118.700 -0.003 0.000 2.296 102 N HA 0.508 5.248 4.740 -0.001 0.000 0.294 102 N C -1.412 174.098 175.510 0.001 0.000 1.033 102 N CA -0.487 52.552 53.050 -0.018 0.000 0.839 102 N CB 2.358 40.815 38.487 -0.050 0.000 1.395 102 N HN 0.265 nan 8.380 nan 0.000 0.479 103 V N 1.282 121.202 119.914 0.010 0.000 2.482 103 V HA 0.383 4.503 4.120 -0.001 0.000 0.295 103 V C -0.328 175.785 176.094 0.031 0.000 1.026 103 V CA -0.647 61.680 62.300 0.046 0.000 0.856 103 V CB 1.964 33.831 31.823 0.074 0.000 1.001 103 V HN 0.670 nan 8.190 nan 0.000 0.424 104 E N 4.994 125.208 120.200 0.024 0.000 2.263 104 E HA 0.551 4.901 4.350 -0.001 0.000 0.268 104 E C -1.361 175.248 176.600 0.016 0.000 0.884 104 E CA -0.730 55.674 56.400 0.007 0.000 0.766 104 E CB 1.831 31.518 29.700 -0.022 0.000 1.196 104 E HN 0.623 nan 8.360 nan 0.000 0.416 105 L N 4.677 125.915 121.223 0.024 0.000 2.426 105 L HA 0.355 4.694 4.340 -0.001 0.000 0.271 105 L C -0.156 176.719 176.870 0.009 0.000 1.169 105 L CA -0.074 54.781 54.840 0.026 0.000 0.836 105 L CB 0.331 42.411 42.059 0.034 0.000 1.112 105 L HN 0.496 nan 8.230 nan 0.000 0.465 106 L N 1.149 122.376 121.223 0.006 0.000 2.350 106 L HA 0.559 4.899 4.340 -0.001 0.000 0.260 106 L C 0.661 177.535 176.870 0.006 0.000 1.015 106 L CA -0.695 54.147 54.840 0.002 0.000 0.821 106 L CB 1.895 43.952 42.059 -0.004 0.000 1.370 106 L HN 0.774 nan 8.230 nan 0.000 0.416 107 G N 0.652 109.457 108.800 0.007 0.000 2.272 107 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.280 107 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.280 107 G C 0.838 175.745 174.900 0.012 0.000 1.067 107 G CA 0.610 45.715 45.100 0.009 0.000 0.902 107 G HN 1.556 nan 8.290 nan 0.000 0.500 108 G N -1.402 107.406 108.800 0.013 0.000 2.225 108 G HA2 0.270 4.230 3.960 -0.001 0.000 0.267 108 G HA3 0.270 4.230 3.960 -0.001 0.000 0.267 108 G C 1.894 176.808 174.900 0.023 0.000 1.024 108 G CA 0.933 46.042 45.100 0.016 0.000 0.784 108 G HN 2.708 nan 8.290 nan 0.000 0.507 109 G N -1.198 107.617 108.800 0.025 0.000 2.176 109 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.232 109 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.232 109 G C 1.098 176.017 174.900 0.032 0.000 0.986 109 G CA 1.163 46.285 45.100 0.036 0.000 0.643 109 G HN 0.892 nan 8.290 nan 0.000 0.522 110 K N -0.603 119.809 120.400 0.020 0.000 2.211 110 K HA 0.080 4.400 4.320 -0.001 0.000 0.203 110 K C 1.314 177.911 176.600 -0.004 0.000 1.050 110 K CA 0.807 57.100 56.287 0.011 0.000 0.945 110 K CB 0.038 32.543 32.500 0.008 0.000 0.732 110 K HN 0.280 nan 8.250 nan 0.000 0.451 111 R N -0.908 119.587 120.500 -0.008 0.000 2.807 111 R HA 0.517 4.856 4.340 -0.001 0.000 0.276 111 R C -1.654 174.627 176.300 -0.032 0.000 0.979 111 R CA -0.529 55.553 56.100 -0.031 0.000 0.928 111 R CB 2.119 32.407 30.300 -0.019 0.000 1.191 111 R HN 0.048 nan 8.270 nan 0.000 0.471 112 A N 2.141 124.918 122.820 -0.071 0.000 2.374 112 A HA 0.543 4.863 4.320 -0.001 0.000 0.305 112 A C -1.357 176.186 177.584 -0.069 0.000 1.053 112 A CA -0.715 51.295 52.037 -0.045 0.000 0.726 112 A CB 1.049 20.042 19.000 -0.011 0.000 1.229 112 A HN 0.698 nan 8.150 nan 0.000 0.431 113 L N 3.333 124.525 121.223 -0.053 0.000 2.331 113 L HA 0.668 5.008 4.340 -0.001 0.000 0.278 113 L C -1.139 175.701 176.870 -0.049 0.000 1.106 113 L CA -0.295 54.489 54.840 -0.092 0.000 0.824 113 L CB 0.916 42.910 42.059 -0.109 0.000 1.142 113 L HN 0.445 nan 8.230 nan 0.000 0.443 114 V N 4.994 124.873 119.914 -0.058 0.000 2.588 114 V HA 0.403 4.523 4.120 -0.001 0.000 0.304 114 V C -0.638 175.445 176.094 -0.019 0.000 1.042 114 V CA -0.559 61.749 62.300 0.013 0.000 0.877 114 V CB 1.769 33.647 31.823 0.093 0.000 0.996 114 V HN 0.763 nan 8.190 nan 0.000 0.425 115 Q N 3.186 122.986 119.800 0.001 0.000 2.363 115 Q HA 0.491 4.830 4.340 -0.001 0.000 0.265 115 Q C -0.923 175.120 176.000 0.071 0.000 1.032 115 Q CA -0.572 55.234 55.803 0.006 0.000 0.746 115 Q CB 2.508 31.217 28.738 -0.048 0.000 1.237 115 Q HN 0.602 nan 8.270 nan 0.000 0.475 116 V N 4.891 124.895 119.914 0.150 0.000 2.740 116 V HA 0.121 4.240 4.120 -0.001 0.000 0.303 116 V C -1.664 174.597 176.094 0.278 0.000 1.054 116 V CA -0.973 61.465 62.300 0.230 0.000 1.106 116 V CB 0.318 32.364 31.823 0.372 0.000 0.957 116 V HN 0.619 nan 8.190 nan 0.000 0.486 117 P HA 0.136 nan 4.420 nan 0.000 0.272 117 P C 0.489 177.952 177.300 0.272 0.000 1.240 117 P CA -0.115 63.081 63.100 0.161 0.000 0.791 117 P CB 0.751 32.497 31.700 0.076 0.000 0.978 118 S N 1.013 116.836 115.700 0.205 0.000 2.406 118 S HA -0.081 4.389 4.470 -0.001 0.000 0.228 118 S C 2.042 176.751 174.600 0.182 0.000 1.020 118 S CA 1.325 59.669 58.200 0.239 0.000 0.965 118 S CB -0.866 62.406 63.200 0.119 0.000 0.798 118 S HN 0.632 nan 8.310 nan 0.000 0.488 119 A N 2.161 125.036 122.820 0.091 0.000 1.972 119 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 119 A C 2.108 179.685 177.584 -0.011 0.000 1.169 119 A CA 1.212 53.271 52.037 0.037 0.000 0.635 119 A CB -0.423 18.586 19.000 0.016 0.000 0.810 119 A HN 0.450 nan 8.150 nan 0.000 0.446 120 R N -1.513 118.946 120.500 -0.067 0.000 2.081 120 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 120 R C 1.483 177.550 176.300 -0.389 0.000 1.131 120 R CA 1.656 57.597 56.100 -0.266 0.000 0.960 120 R CB -0.478 29.566 30.300 -0.427 0.000 0.856 120 R HN 0.582 nan 8.270 nan 0.000 0.436 121 F N 0.772 120.741 119.950 0.032 0.000 2.780 121 F HA -0.001 4.525 4.527 -0.001 0.000 0.299 121 F C 1.533 177.353 175.800 0.034 0.000 1.146 121 F CA 0.485 58.510 58.000 0.042 0.000 1.428 121 F CB 0.031 39.066 39.000 0.059 0.000 1.115 121 F HN -0.101 nan 8.300 nan 0.000 0.583 122 D N -0.256 120.213 120.400 0.114 0.000 2.277 122 D HA -0.025 4.614 4.640 -0.001 0.000 0.208 122 D C 1.340 177.661 176.300 0.036 0.000 0.962 122 D CA 1.008 55.054 54.000 0.076 0.000 0.865 122 D CB 0.216 41.050 40.800 0.057 0.000 0.939 122 D HN 0.209 nan 8.370 nan 0.000 0.510 123 V N -2.176 117.738 119.914 0.001 0.000 2.841 123 V HA 0.736 4.856 4.120 -0.001 0.000 0.363 123 V C 0.015 176.090 176.094 -0.032 0.000 1.330 123 V CA -0.806 61.487 62.300 -0.012 0.000 1.207 123 V CB 0.185 31.992 31.823 -0.026 0.000 1.318 123 V HN -0.007 nan 8.190 nan 0.000 0.603 124 A N 0.124 122.934 122.820 -0.017 0.000 2.380 124 A HA 0.967 5.286 4.320 -0.001 0.000 0.315 124 A C 1.079 178.682 177.584 0.031 0.000 1.101 124 A CA 0.006 52.029 52.037 -0.024 0.000 0.771 124 A CB 2.013 20.968 19.000 -0.074 0.000 1.287 124 A HN 0.833 nan 8.150 nan 0.000 0.436 125 A N 0.591 123.422 122.820 0.018 0.000 1.929 125 A HA 0.300 4.620 4.320 -0.001 0.000 0.216 125 A C 0.997 178.621 177.584 0.067 0.000 1.176 125 A CA 2.095 54.152 52.037 0.034 0.000 0.628 125 A CB -0.321 18.685 19.000 0.011 0.000 0.816 125 A HN 0.980 nan 8.150 nan 0.000 0.444 126 E N -3.111 117.127 120.200 0.064 0.000 3.176 126 E HA 0.444 4.793 4.350 -0.001 0.000 0.127 126 E C 0.253 176.992 176.600 0.231 0.000 0.963 126 E CA 0.024 56.486 56.400 0.103 0.000 0.818 126 E CB -0.149 29.501 29.700 -0.084 0.000 2.051 126 E HN 0.357 nan 8.360 nan 0.000 0.408 127 Y N -1.907 118.518 120.300 0.210 0.000 2.563 127 Y HA 0.572 5.122 4.550 -0.001 0.000 0.250 127 Y C 1.205 177.299 175.900 0.325 0.000 1.126 127 Y CA -0.208 58.090 58.100 0.331 0.000 1.231 127 Y CB 0.287 38.837 38.460 0.150 0.000 1.288 127 Y HN 0.195 nan 8.280 nan 0.000 0.537 128 S N 1.089 116.715 115.700 -0.123 0.000 2.507 128 S HA -0.075 4.394 4.470 -0.001 0.000 0.235 128 S C 2.191 176.842 174.600 0.084 0.000 0.988 128 S CA 0.966 59.163 58.200 -0.004 0.000 0.944 128 S CB -0.290 62.837 63.200 -0.120 0.000 0.762 128 S HN 0.682 nan 8.310 nan 0.000 0.526 129 A N 1.668 124.525 122.820 0.063 0.000 1.978 129 A HA 0.014 4.333 4.320 -0.001 0.000 0.220 129 A C 2.310 179.954 177.584 0.101 0.000 1.170 129 A CA 1.623 53.632 52.037 -0.047 0.000 0.636 129 A CB -0.919 17.851 19.000 -0.384 0.000 0.810 129 A HN 0.532 nan 8.150 nan 0.000 0.448 130 A N 0.408 123.448 122.820 0.368 0.000 1.845 130 A HA -0.043 4.277 4.320 -0.001 0.000 0.215 130 A C 0.425 178.124 177.584 0.192 0.000 1.195 130 A CA 1.684 53.958 52.037 0.395 0.000 0.616 130 A CB -1.454 17.805 19.000 0.432 0.000 0.832 130 A HN 0.503 nan 8.150 nan 0.000 0.443 131 P HA -0.056 nan 4.420 nan 0.000 0.220 131 P C 1.492 178.741 177.300 -0.086 0.000 1.152 131 P CA 0.831 63.942 63.100 0.017 0.000 0.812 131 P CB -0.105 31.600 31.700 0.008 0.000 0.792 132 L N -0.983 120.204 121.223 -0.061 0.000 2.131 132 L HA -0.057 4.283 4.340 -0.001 0.000 0.206 132 L C 2.679 179.527 176.870 -0.036 0.000 1.087 132 L CA 0.892 55.675 54.840 -0.096 0.000 0.767 132 L CB -0.862 41.162 42.059 -0.058 0.000 0.917 132 L HN -0.194 nan 8.230 nan 0.000 0.441 133 V N -0.521 119.389 119.914 -0.007 0.000 2.358 133 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 133 V C 2.558 178.680 176.094 0.046 0.000 1.047 133 V CA 2.223 64.525 62.300 0.003 0.000 1.035 133 V CB -0.552 31.264 31.823 -0.011 0.000 0.658 133 V HN 0.456 nan 8.190 nan 0.000 0.452 134 T N 0.513 115.116 114.554 0.081 0.000 2.684 134 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 134 T C 2.068 176.887 174.700 0.199 0.000 1.036 134 T CA 1.770 63.970 62.100 0.166 0.000 1.148 134 T CB -0.459 68.492 68.868 0.138 0.000 0.863 134 T HN 0.568 nan 8.240 nan 0.000 0.436 135 A N 0.735 123.590 122.820 0.058 0.000 1.877 135 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 135 A C 2.541 180.171 177.584 0.077 0.000 1.186 135 A CA 2.339 54.397 52.037 0.034 0.000 0.620 135 A CB -1.326 17.612 19.000 -0.103 0.000 0.822 135 A HN 0.471 nan 8.150 nan 0.000 0.443 136 T N -0.769 113.809 114.554 0.039 0.000 2.821 136 T HA 0.062 4.412 4.350 -0.001 0.000 0.267 136 T C 1.971 176.690 174.700 0.031 0.000 1.046 136 T CA 1.724 63.843 62.100 0.032 0.000 1.139 136 T CB -0.432 68.441 68.868 0.009 0.000 0.871 136 T HN 0.531 nan 8.240 nan 0.000 0.454 137 A N 0.044 122.883 122.820 0.032 0.000 1.902 137 A HA 0.068 4.387 4.320 -0.001 0.000 0.217 137 A C 1.955 179.479 177.584 -0.100 0.000 1.181 137 A CA 1.334 53.339 52.037 -0.053 0.000 0.623 137 A CB -0.960 17.995 19.000 -0.075 0.000 0.818 137 A HN 0.581 nan 8.150 nan 0.000 0.443 138 F N -0.550 119.395 119.950 -0.009 0.000 2.206 138 F HA -0.086 4.440 4.527 -0.001 0.000 0.298 138 F C 2.411 178.218 175.800 0.013 0.000 1.090 138 F CA 1.264 59.265 58.000 0.002 0.000 1.323 138 F CB -0.309 38.694 39.000 0.004 0.000 1.028 138 F HN 0.021 nan 8.300 nan 0.000 0.492 139 V N -0.194 119.818 119.914 0.162 0.000 2.295 139 V HA -0.321 3.799 4.120 -0.001 0.000 0.246 139 V C 2.221 178.351 176.094 0.060 0.000 1.049 139 V CA 1.966 64.327 62.300 0.103 0.000 1.024 139 V CB -0.682 31.182 31.823 0.068 0.000 0.648 139 V HN 0.351 nan 8.190 nan 0.000 0.447 140 Q N -0.500 119.313 119.800 0.021 0.000 2.124 140 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 140 Q C 2.365 178.345 176.000 -0.032 0.000 0.977 140 Q CA 1.656 57.453 55.803 -0.010 0.000 0.850 140 Q CB -0.348 28.371 28.738 -0.032 0.000 0.901 140 Q HN 0.687 nan 8.270 nan 0.000 0.429 141 A N 0.568 123.349 122.820 -0.066 0.000 1.929 141 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 141 A C 1.966 179.524 177.584 -0.045 0.000 1.176 141 A CA 0.882 52.853 52.037 -0.110 0.000 0.628 141 A CB -0.376 18.488 19.000 -0.226 0.000 0.816 141 A HN 0.269 nan 8.150 nan 0.000 0.444 142 I N -0.500 120.107 120.570 0.061 0.000 2.286 142 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 142 I C 2.223 178.449 176.117 0.182 0.000 1.104 142 I CA 0.999 62.408 61.300 0.182 0.000 1.397 142 I CB -0.244 37.906 38.000 0.251 0.000 1.072 142 I HN 0.270 nan 8.210 nan 0.000 0.417 143 I N 1.090 121.728 120.570 0.113 0.000 2.208 143 I HA -0.339 3.831 4.170 -0.001 0.000 0.245 143 I C 2.085 178.227 176.117 0.041 0.000 1.097 143 I CA 1.451 62.806 61.300 0.092 0.000 1.363 143 I CB -0.481 37.547 38.000 0.046 0.000 1.051 143 I HN 0.324 nan 8.210 nan 0.000 0.413 144 N N 0.250 118.937 118.700 -0.021 0.000 2.216 144 N HA -0.175 4.565 4.740 -0.001 0.000 0.183 144 N C 1.771 177.198 175.510 -0.138 0.000 1.017 144 N CA 0.878 53.889 53.050 -0.064 0.000 0.861 144 N CB -0.285 38.155 38.487 -0.078 0.000 0.986 144 N HN 0.305 nan 8.380 nan 0.000 0.428 145 E N 0.178 120.230 120.200 -0.247 0.000 2.085 145 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 145 E C 0.600 176.807 176.600 -0.654 0.000 0.994 145 E CA 1.318 57.386 56.400 -0.554 0.000 0.801 145 E CB -0.146 28.994 29.700 -0.933 0.000 0.743 145 E HN 0.355 nan 8.360 nan 0.000 0.453 146 F N -0.121 119.830 119.950 0.003 0.000 2.695 146 F HA 0.244 4.770 4.527 -0.001 0.000 0.303 146 F C 0.372 176.176 175.800 0.007 0.000 1.091 146 F CA 0.159 58.163 58.000 0.007 0.000 1.300 146 F CB 0.137 39.145 39.000 0.013 0.000 1.071 146 F HN -0.132 nan 8.300 nan 0.000 0.578 147 D N 1.414 121.867 120.400 0.089 0.000 2.697 147 D HA -0.181 4.459 4.640 -0.001 0.000 0.238 147 D C -0.345 176.011 176.300 0.094 0.000 1.152 147 D CA 0.163 54.202 54.000 0.065 0.000 0.666 147 D CB -0.949 39.880 40.800 0.049 0.000 1.037 147 D HN -0.015 nan 8.370 nan 0.000 0.423 148 V N 1.133 121.118 119.914 0.118 0.000 2.673 148 V HA 0.143 4.263 4.120 -0.001 0.000 0.303 148 V C 1.435 177.561 176.094 0.052 0.000 1.046 148 V CA 0.304 62.663 62.300 0.098 0.000 1.126 148 V CB 1.174 33.060 31.823 0.105 0.000 0.934 148 V HN 0.532 nan 8.190 nan 0.000 0.487 149 S N 5.105 120.839 115.700 0.056 0.000 2.600 149 S HA 0.179 4.649 4.470 -0.001 0.000 0.265 149 S C 1.173 175.724 174.600 -0.082 0.000 1.325 149 S CA 0.037 58.247 58.200 0.018 0.000 1.002 149 S CB 0.582 63.861 63.200 0.132 0.000 0.921 149 S HN 0.783 nan 8.310 nan 0.000 0.554 150 M N 0.875 120.317 119.600 -0.263 0.000 2.202 150 M HA -0.114 4.366 4.480 -0.001 0.000 0.262 150 M C 0.890 176.959 176.300 -0.384 0.000 1.063 150 M CA 1.688 56.765 55.300 -0.372 0.000 1.097 150 M CB -0.383 31.853 32.600 -0.606 0.000 1.382 150 M HN 0.863 nan 8.290 nan 0.000 0.413 151 Y N -0.186 120.123 120.300 0.014 0.000 2.457 151 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 151 Y C 1.732 177.639 175.900 0.013 0.000 1.125 151 Y CA 0.765 58.872 58.100 0.012 0.000 1.254 151 Y CB -0.316 38.150 38.460 0.010 0.000 1.012 151 Y HN 0.314 nan 8.280 nan 0.000 0.555 152 D N -1.300 119.168 120.400 0.114 0.000 2.423 152 D HA 0.176 4.816 4.640 -0.001 0.000 0.208 152 D C 2.104 178.431 176.300 0.045 0.000 1.068 152 D CA 0.707 54.756 54.000 0.081 0.000 0.860 152 D CB -0.098 40.751 40.800 0.081 0.000 0.992 152 D HN 0.202 nan 8.370 nan 0.000 0.504 153 A N 1.794 124.627 122.820 0.023 0.000 1.972 153 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 153 A C 1.850 179.448 177.584 0.025 0.000 1.169 153 A CA 1.837 53.887 52.037 0.022 0.000 0.635 153 A CB -0.981 18.020 19.000 0.001 0.000 0.810 153 A HN 0.427 nan 8.150 nan 0.000 0.446 154 N N -0.798 117.914 118.700 0.021 0.000 2.272 154 N HA -0.191 4.549 4.740 -0.001 0.000 0.185 154 N C 1.418 176.947 175.510 0.031 0.000 1.014 154 N CA 1.818 54.882 53.050 0.025 0.000 0.870 154 N CB -0.376 38.125 38.487 0.023 0.000 0.975 154 N HN 0.312 nan 8.380 nan 0.000 0.433 155 M N 0.264 119.884 119.600 0.033 0.000 2.254 155 M HA 0.028 4.508 4.480 -0.001 0.000 0.265 155 M C 1.802 178.122 176.300 0.033 0.000 1.066 155 M CA 0.616 55.935 55.300 0.031 0.000 1.123 155 M CB -0.638 31.979 32.600 0.027 0.000 1.388 155 M HN 0.141 nan 8.290 nan 0.000 0.425 156 V N 0.453 120.390 119.914 0.038 0.000 2.358 156 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 156 V C 2.487 178.610 176.094 0.048 0.000 1.047 156 V CA 1.707 64.036 62.300 0.047 0.000 1.035 156 V CB -0.815 31.046 31.823 0.064 0.000 0.658 156 V HN 0.346 nan 8.190 nan 0.000 0.452 157 K N 1.730 122.157 120.400 0.045 0.000 2.032 157 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 157 K C 2.022 178.651 176.600 0.048 0.000 1.048 157 K CA 2.071 58.386 56.287 0.046 0.000 0.927 157 K CB -0.879 31.647 32.500 0.043 0.000 0.712 157 K HN 0.357 nan 8.250 nan 0.000 0.441 158 A N 0.484 123.331 122.820 0.045 0.000 1.933 158 A HA 0.003 4.323 4.320 -0.001 0.000 0.218 158 A C 2.381 179.991 177.584 0.044 0.000 1.175 158 A CA 2.020 54.086 52.037 0.049 0.000 0.628 158 A CB -1.016 18.009 19.000 0.041 0.000 0.814 158 A HN 0.457 nan 8.150 nan 0.000 0.444 159 A N -0.763 122.079 122.820 0.036 0.000 1.969 159 A HA 0.094 4.414 4.320 -0.001 0.000 0.218 159 A C 2.180 179.779 177.584 0.025 0.000 1.169 159 A CA 1.686 53.740 52.037 0.029 0.000 0.635 159 A CB -0.591 18.424 19.000 0.025 0.000 0.810 159 A HN 0.342 nan 8.150 nan 0.000 0.445 160 V N -1.328 118.602 119.914 0.027 0.000 2.331 160 V HA -0.062 4.058 4.120 -0.001 0.000 0.242 160 V C 2.124 178.214 176.094 -0.008 0.000 1.034 160 V CA 1.793 64.098 62.300 0.008 0.000 1.027 160 V CB -0.301 31.535 31.823 0.021 0.000 0.667 160 V HN 0.490 nan 8.190 nan 0.000 0.457 161 L N -0.799 120.429 121.223 0.008 0.000 2.731 161 L HA 0.576 4.916 4.340 -0.001 0.000 0.240 161 L C 0.950 177.887 176.870 0.112 0.000 1.120 161 L CA 1.223 56.058 54.840 -0.009 0.000 0.913 161 L CB 0.121 42.147 42.059 -0.056 0.000 1.213 161 L HN 0.474 nan 8.230 nan 0.000 0.515 162 G N 0.299 109.160 108.800 0.103 0.000 2.512 162 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.240 162 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.240 162 G C 0.692 175.673 174.900 0.135 0.000 1.246 162 G CA 0.190 45.362 45.100 0.119 0.000 0.919 162 G HN 0.216 nan 8.290 nan 0.000 0.577 163 R N -0.446 120.136 120.500 0.138 0.000 2.310 163 R HA 0.168 4.508 4.340 -0.001 0.000 0.202 163 R C 0.759 177.133 176.300 0.122 0.000 0.933 163 R CA -0.001 56.160 56.100 0.102 0.000 1.054 163 R CB -0.320 30.023 30.300 0.071 0.000 0.985 163 R HN 0.504 nan 8.270 nan 0.000 0.489 164 Y N 2.400 122.764 120.300 0.106 0.000 2.632 164 Y HA 0.052 4.601 4.550 -0.001 0.000 0.329 164 Y C -1.757 174.196 175.900 0.088 0.000 1.174 164 Y CA -1.564 56.612 58.100 0.127 0.000 1.469 164 Y CB 1.070 39.700 38.460 0.284 0.000 1.242 164 Y HN 0.047 nan 8.280 nan 0.000 0.540 165 P HA 0.024 nan 4.420 nan 0.000 0.280 165 P C 0.346 177.432 177.300 -0.356 0.000 1.431 165 P CA 0.147 62.645 63.100 -1.003 0.000 1.058 165 P CB 0.825 31.957 31.700 -0.947 0.000 1.521 166 Q N 2.260 121.956 119.800 -0.174 0.000 2.046 166 Q HA -0.063 4.277 4.340 -0.001 0.000 0.200 166 Q C 0.824 176.795 176.000 -0.049 0.000 0.975 166 Q CA 1.375 57.126 55.803 -0.087 0.000 0.836 166 Q CB -0.853 27.858 28.738 -0.045 0.000 0.896 166 Q HN 0.253 nan 8.270 nan 0.000 0.428 167 S N -1.067 114.630 115.700 -0.005 0.000 2.601 167 S HA 0.259 4.729 4.470 -0.001 0.000 0.271 167 S C 1.164 175.814 174.600 0.083 0.000 1.305 167 S CA -0.352 57.870 58.200 0.036 0.000 1.022 167 S CB 1.603 64.842 63.200 0.065 0.000 0.940 167 S HN 0.094 nan 8.310 nan 0.000 0.525 168 V N 1.391 121.343 119.914 0.064 0.000 2.358 168 V HA -0.071 4.049 4.120 -0.001 0.000 0.246 168 V C 1.369 177.513 176.094 0.084 0.000 1.047 168 V CA 1.568 63.925 62.300 0.096 0.000 1.035 168 V CB -0.958 30.875 31.823 0.018 0.000 0.658 168 V HN 0.843 nan 8.190 nan 0.000 0.452 169 E N -1.094 119.102 120.200 -0.007 0.000 2.312 169 E HA 0.208 4.557 4.350 -0.001 0.000 0.259 169 E C -1.053 175.533 176.600 -0.023 0.000 1.122 169 E CA -0.654 55.642 56.400 -0.172 0.000 0.922 169 E CB 0.394 30.031 29.700 -0.104 0.000 1.109 169 E HN 0.341 nan 8.360 nan 0.000 0.442 170 Y N 1.149 121.473 120.300 0.041 0.000 2.667 170 Y HA 0.137 4.686 4.550 -0.001 0.000 0.340 170 Y C 0.292 176.227 175.900 0.059 0.000 1.303 170 Y CA -0.260 57.872 58.100 0.053 0.000 1.769 170 Y CB -0.602 37.846 38.460 -0.020 0.000 1.804 170 Y HN 0.252 nan 8.280 nan 0.000 0.451 171 M N 2.344 122.060 119.600 0.192 0.000 2.220 171 M HA 0.399 4.879 4.480 -0.001 0.000 0.343 171 M C 1.031 177.393 176.300 0.103 0.000 1.470 171 M CA 0.960 56.328 55.300 0.113 0.000 1.161 171 M CB -0.058 32.591 32.600 0.081 0.000 1.737 171 M HN 0.849 nan 8.290 nan 0.000 0.464 172 G N 2.949 111.800 108.800 0.085 0.000 2.176 172 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.232 172 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.232 172 G C 0.126 175.068 174.900 0.071 0.000 0.986 172 G CA -0.004 45.137 45.100 0.069 0.000 0.643 172 G HN 1.115 nan 8.290 nan 0.000 0.522 173 A N -0.058 122.818 122.820 0.094 0.000 2.425 173 A HA 0.575 4.895 4.320 -0.001 0.000 0.242 173 A C 0.906 178.513 177.584 0.038 0.000 1.077 173 A CA 0.513 52.591 52.037 0.068 0.000 0.781 173 A CB 0.194 19.250 19.000 0.094 0.000 1.020 173 A HN 0.325 nan 8.150 nan 0.000 0.494 174 N N 0.380 119.085 118.700 0.008 0.000 2.389 174 N HA 0.234 4.974 4.740 -0.001 0.000 0.260 174 N C -0.433 175.052 175.510 -0.042 0.000 1.191 174 N CA 0.205 53.248 53.050 -0.011 0.000 0.885 174 N CB 0.087 38.566 38.487 -0.015 0.000 1.162 174 N HN 0.745 nan 8.380 nan 0.000 0.512 175 I N -2.892 117.658 120.570 -0.034 0.000 2.957 175 I HA 0.931 5.100 4.170 -0.001 0.000 0.310 175 I C -0.925 175.199 176.117 0.012 0.000 1.063 175 I CA -1.162 60.112 61.300 -0.043 0.000 1.033 175 I CB 2.318 40.272 38.000 -0.077 0.000 1.230 175 I HN -0.214 nan 8.210 nan 0.000 0.447 176 A N 1.961 124.801 122.820 0.034 0.000 2.572 176 A HA 0.869 5.189 4.320 -0.001 0.000 0.295 176 A C -0.581 177.064 177.584 0.101 0.000 1.072 176 A CA -0.304 51.763 52.037 0.050 0.000 0.691 176 A CB 1.724 20.722 19.000 -0.003 0.000 1.291 176 A HN 0.971 nan 8.150 nan 0.000 0.404 177 T N -1.356 113.228 114.554 0.049 0.000 2.901 177 T HA 0.572 4.922 4.350 -0.001 0.000 0.293 177 T C 0.822 175.383 174.700 -0.232 0.000 1.084 177 T CA -0.632 61.495 62.100 0.046 0.000 1.008 177 T CB 1.324 70.275 68.868 0.138 0.000 1.170 177 T HN 0.433 nan 8.240 nan 0.000 0.509 178 M N 0.185 119.519 119.600 -0.443 0.000 2.388 178 M HA 0.228 4.708 4.480 -0.001 0.000 0.265 178 M C 0.367 176.564 176.300 -0.172 0.000 1.088 178 M CA 0.773 55.807 55.300 -0.442 0.000 1.134 178 M CB -0.220 32.006 32.600 -0.623 0.000 1.384 178 M HN 0.444 nan 8.290 nan 0.000 0.447 179 L N 0.208 121.339 121.223 -0.153 0.000 2.456 179 L HA 0.175 4.515 4.340 -0.001 0.000 0.257 179 L C 0.015 176.879 176.870 -0.009 0.000 1.162 179 L CA -0.286 54.466 54.840 -0.146 0.000 0.808 179 L CB 0.280 42.139 42.059 -0.333 0.000 1.136 179 L HN -0.001 nan 8.230 nan 0.000 0.466 180 D N -0.345 120.065 120.400 0.016 0.000 2.497 180 D HA 0.429 5.068 4.640 -0.001 0.000 0.243 180 D C -0.545 175.849 176.300 0.156 0.000 1.039 180 D CA -0.653 53.384 54.000 0.062 0.000 1.052 180 D CB 1.695 42.497 40.800 0.004 0.000 1.344 180 D HN 0.350 nan 8.370 nan 0.000 0.553 181 I N -1.220 119.372 120.570 0.036 0.000 2.938 181 I HA 0.260 4.430 4.170 -0.001 0.000 0.285 181 I C -1.551 174.607 176.117 0.068 0.000 1.182 181 I CA -1.149 60.148 61.300 -0.004 0.000 1.388 181 I CB 0.456 38.327 38.000 -0.215 0.000 1.390 181 I HN 0.179 nan 8.210 nan 0.000 0.600 182 P HA -0.096 nan 4.420 nan 0.000 0.223 182 P C 1.078 178.388 177.300 0.016 0.000 1.151 182 P CA 1.180 64.313 63.100 0.054 0.000 0.787 182 P CB 0.114 31.760 31.700 -0.090 0.000 0.788 183 Q N 0.113 119.898 119.800 -0.025 0.000 2.364 183 Q HA -0.042 4.297 4.340 -0.001 0.000 0.207 183 Q C 1.797 177.776 176.000 -0.035 0.000 0.970 183 Q CA 1.152 56.937 55.803 -0.029 0.000 0.888 183 Q CB -0.476 28.239 28.738 -0.037 0.000 0.951 183 Q HN 0.311 nan 8.270 nan 0.000 0.469 184 K N -0.405 119.975 120.400 -0.032 0.000 2.444 184 K HA 0.057 4.376 4.320 -0.001 0.000 0.193 184 K C -0.476 176.093 176.600 -0.051 0.000 1.024 184 K CA -0.218 56.038 56.287 -0.051 0.000 1.077 184 K CB 0.279 32.743 32.500 -0.059 0.000 0.833 184 K HN 0.062 nan 8.250 nan 0.000 0.517 185 L N 1.989 123.201 121.223 -0.019 0.000 2.499 185 L HA -0.070 4.269 4.340 -0.001 0.000 0.273 185 L C 1.507 178.291 176.870 -0.144 0.000 1.195 185 L CA 0.834 55.658 54.840 -0.025 0.000 0.882 185 L CB 0.407 42.493 42.059 0.045 0.000 1.133 185 L HN 0.081 nan 8.230 nan 0.000 0.483 186 E N 1.837 121.856 120.200 -0.303 0.000 2.274 186 E HA 0.071 4.420 4.350 -0.001 0.000 0.194 186 E C 0.686 176.980 176.600 -0.510 0.000 0.996 186 E CA 0.730 56.867 56.400 -0.438 0.000 0.840 186 E CB 0.433 29.744 29.700 -0.648 0.000 0.772 186 E HN 0.785 nan 8.360 nan 0.000 0.491 187 G N 0.803 109.249 108.800 -0.590 0.000 2.684 187 G HA2 0.434 4.394 3.960 -0.001 0.000 0.290 187 G HA3 0.434 4.394 3.960 -0.001 0.000 0.290 187 G C -3.034 171.877 174.900 0.018 0.000 1.425 187 G CA -1.208 43.740 45.100 -0.253 0.000 0.822 187 G HN -0.234 nan 8.290 nan 0.000 0.482 188 P HA 0.302 nan 4.420 nan 0.000 0.266 188 P C 0.995 178.412 177.300 0.195 0.000 1.195 188 P CA 1.780 64.948 63.100 0.113 0.000 0.768 188 P CB 1.010 32.753 31.700 0.071 0.000 0.838 189 G N 1.142 110.039 108.800 0.161 0.000 2.176 189 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.253 189 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.253 189 G C 0.516 175.462 174.900 0.075 0.000 0.979 189 G CA -0.187 44.979 45.100 0.110 0.000 0.641 189 G HN 0.486 nan 8.290 nan 0.000 0.530 190 Y N 0.617 120.912 120.300 -0.008 0.000 2.466 190 Y HA 0.498 5.048 4.550 -0.001 0.000 0.272 190 Y C 2.593 178.468 175.900 -0.041 0.000 1.169 190 Y CA 1.047 59.128 58.100 -0.031 0.000 1.285 190 Y CB 0.140 38.578 38.460 -0.037 0.000 1.078 190 Y HN 0.406 nan 8.280 nan 0.000 0.523 191 A N -0.287 122.575 122.820 0.070 0.000 1.930 191 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 191 A C 1.944 179.446 177.584 -0.137 0.000 1.175 191 A CA 1.197 53.221 52.037 -0.021 0.000 0.627 191 A CB -0.720 18.255 19.000 -0.042 0.000 0.815 191 A HN 0.471 nan 8.150 nan 0.000 0.443 192 L N -0.950 120.189 121.223 -0.140 0.000 2.551 192 L HA -0.036 4.303 4.340 -0.001 0.000 0.228 192 L C 2.364 179.148 176.870 -0.143 0.000 1.153 192 L CA 0.422 55.165 54.840 -0.162 0.000 0.851 192 L CB -0.283 41.691 42.059 -0.143 0.000 0.959 192 L HN 0.347 nan 8.230 nan 0.000 0.451 193 R N -0.635 119.791 120.500 -0.124 0.000 2.254 193 R HA 0.025 4.364 4.340 -0.001 0.000 0.195 193 R C 0.685 176.955 176.300 -0.049 0.000 0.957 193 R CA 0.087 56.125 56.100 -0.103 0.000 1.024 193 R CB -0.121 30.098 30.300 -0.134 0.000 0.952 193 R HN 0.112 nan 8.270 nan 0.000 0.484 194 N N 1.537 120.213 118.700 -0.041 0.000 3.322 194 N HA 0.183 4.923 4.740 -0.001 0.000 0.290 194 N C -1.273 174.192 175.510 -0.076 0.000 1.297 194 N CA 0.046 53.075 53.050 -0.037 0.000 1.167 194 N CB -0.013 38.466 38.487 -0.013 0.000 1.434 194 N HN 0.099 nan 8.380 nan 0.000 0.526 195 I N 1.800 122.314 120.570 -0.093 0.000 2.468 195 I HA 0.211 4.380 4.170 -0.001 0.000 0.284 195 I C -0.180 175.848 176.117 -0.148 0.000 1.038 195 I CA -0.934 60.302 61.300 -0.107 0.000 1.083 195 I CB 1.432 39.356 38.000 -0.127 0.000 1.223 195 I HN 0.046 nan 8.210 nan 0.000 0.443 196 M N 5.257 124.694 119.600 -0.273 0.000 2.260 196 M HA 0.029 4.509 4.480 -0.001 0.000 0.348 196 M C 0.932 177.069 176.300 -0.272 0.000 1.342 196 M CA 0.668 55.733 55.300 -0.391 0.000 1.040 196 M CB 1.020 33.117 32.600 -0.838 0.000 1.810 196 M HN 0.467 nan 8.290 nan 0.000 0.453 197 V N 4.132 123.952 119.914 -0.156 0.000 2.324 197 V HA -0.315 3.804 4.120 -0.001 0.000 0.250 197 V C 1.809 177.864 176.094 -0.066 0.000 1.060 197 V CA 1.969 64.219 62.300 -0.083 0.000 1.042 197 V CB -0.755 31.046 31.823 -0.036 0.000 0.650 197 V HN 0.838 nan 8.190 nan 0.000 0.450 198 N N -0.766 117.881 118.700 -0.088 0.000 2.289 198 N HA -0.153 4.587 4.740 -0.001 0.000 0.184 198 N C 1.670 177.216 175.510 0.061 0.000 1.016 198 N CA 1.130 54.173 53.050 -0.011 0.000 0.872 198 N CB -0.391 38.095 38.487 -0.002 0.000 0.973 198 N HN 0.571 nan 8.380 nan 0.000 0.433 199 H N -0.275 118.749 119.070 -0.076 0.000 2.395 199 H HA 0.091 4.646 4.556 -0.001 0.000 0.299 199 H C 2.139 177.393 175.328 -0.123 0.000 1.070 199 H CA 0.403 56.373 56.048 -0.131 0.000 1.356 199 H CB -0.467 29.166 29.762 -0.215 0.000 1.401 199 H HN -0.033 nan 8.280 nan 0.000 0.524 200 V N 0.169 120.095 119.914 0.020 0.000 2.343 200 V HA -0.176 3.944 4.120 -0.001 0.000 0.247 200 V C 2.554 178.657 176.094 0.015 0.000 1.051 200 V CA 1.285 63.576 62.300 -0.015 0.000 1.036 200 V CB -0.507 31.295 31.823 -0.036 0.000 0.654 200 V HN 0.206 nan 8.190 nan 0.000 0.451 201 V N 0.021 119.949 119.914 0.023 0.000 2.453 201 V HA -0.165 3.955 4.120 -0.001 0.000 0.247 201 V C 2.603 178.725 176.094 0.047 0.000 1.048 201 V CA 1.736 64.056 62.300 0.033 0.000 1.049 201 V CB -0.821 31.021 31.823 0.032 0.000 0.672 201 V HN 0.549 nan 8.190 nan 0.000 0.457 202 A N 0.105 122.958 122.820 0.055 0.000 1.898 202 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 202 A C 2.424 180.051 177.584 0.071 0.000 1.181 202 A CA 1.811 53.884 52.037 0.061 0.000 0.620 202 A CB -0.746 18.293 19.000 0.064 0.000 0.819 202 A HN 0.537 nan 8.150 nan 0.000 0.442 203 A N -0.273 122.591 122.820 0.074 0.000 1.972 203 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 203 A C 2.164 179.825 177.584 0.127 0.000 1.169 203 A CA 2.276 54.390 52.037 0.127 0.000 0.635 203 A CB -1.104 17.975 19.000 0.131 0.000 0.810 203 A HN 0.803 nan 8.150 nan 0.000 0.446 204 T N -3.161 111.448 114.554 0.092 0.000 3.163 204 T HA 0.460 4.809 4.350 -0.001 0.000 0.252 204 T C 0.530 175.272 174.700 0.071 0.000 1.056 204 T CA 0.236 62.388 62.100 0.088 0.000 0.947 204 T CB -0.550 68.361 68.868 0.071 0.000 1.016 204 T HN 0.606 nan 8.240 nan 0.000 0.554 205 L N 0.687 121.950 121.223 0.067 0.000 3.843 205 L HA -0.303 4.037 4.340 -0.001 0.000 0.411 205 L C 0.644 177.541 176.870 0.046 0.000 1.205 205 L CA 0.799 55.672 54.840 0.055 0.000 0.945 205 L CB -2.059 40.032 42.059 0.054 0.000 1.929 205 L HN 0.534 nan 8.230 nan 0.000 0.934 206 K N -2.179 118.248 120.400 0.044 0.000 3.407 206 K HA -0.208 4.111 4.320 -0.001 0.000 0.312 206 K C 0.487 177.107 176.600 0.034 0.000 1.302 206 K CA 1.206 57.514 56.287 0.036 0.000 0.931 206 K CB -1.223 31.295 32.500 0.031 0.000 1.257 206 K HN 0.568 nan 8.250 nan 0.000 0.454 207 N N 1.818 120.542 118.700 0.040 0.000 2.420 207 N HA 0.051 4.791 4.740 -0.001 0.000 0.262 207 N C 0.640 176.172 175.510 0.035 0.000 1.144 207 N CA 0.761 53.834 53.050 0.039 0.000 0.952 207 N CB 1.037 39.553 38.487 0.047 0.000 1.081 207 N HN 0.079 nan 8.380 nan 0.000 0.480 208 T N 4.382 118.953 114.554 0.028 0.000 2.652 208 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 208 T C 1.907 176.621 174.700 0.022 0.000 1.039 208 T CA 1.196 63.307 62.100 0.019 0.000 1.153 208 T CB -0.027 68.845 68.868 0.006 0.000 0.863 208 T HN 0.480 nan 8.240 nan 0.000 0.428 209 L N 0.695 121.939 121.223 0.035 0.000 2.093 209 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 209 L C 3.015 179.909 176.870 0.039 0.000 1.085 209 L CA 0.910 55.775 54.840 0.043 0.000 0.755 209 L CB -0.455 41.650 42.059 0.077 0.000 0.904 209 L HN 0.179 nan 8.230 nan 0.000 0.435 210 Q N -0.228 119.600 119.800 0.045 0.000 2.119 210 Q HA -0.109 4.230 4.340 -0.001 0.000 0.201 210 Q C 2.463 178.488 176.000 0.041 0.000 0.972 210 Q CA 1.557 57.390 55.803 0.050 0.000 0.847 210 Q CB -0.384 28.392 28.738 0.064 0.000 0.903 210 Q HN 0.521 nan 8.270 nan 0.000 0.433 211 A N 1.424 124.264 122.820 0.033 0.000 1.883 211 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 211 A C 2.368 179.955 177.584 0.005 0.000 1.186 211 A CA 2.058 54.107 52.037 0.021 0.000 0.624 211 A CB -0.740 18.272 19.000 0.019 0.000 0.822 211 A HN 0.366 nan 8.150 nan 0.000 0.444 212 A N -0.337 122.485 122.820 0.003 0.000 1.933 212 A HA 0.175 4.494 4.320 -0.001 0.000 0.218 212 A C 2.482 180.058 177.584 -0.013 0.000 1.175 212 A CA 2.095 54.126 52.037 -0.011 0.000 0.628 212 A CB -0.920 18.074 19.000 -0.010 0.000 0.814 212 A HN 1.036 nan 8.150 nan 0.000 0.444 213 A N -0.637 122.184 122.820 0.003 0.000 1.897 213 A HA 0.048 4.368 4.320 -0.001 0.000 0.215 213 A C 2.106 179.690 177.584 -0.000 0.000 1.181 213 A CA 1.594 53.633 52.037 0.003 0.000 0.620 213 A CB -0.588 18.426 19.000 0.023 0.000 0.821 213 A HN 0.621 nan 8.150 nan 0.000 0.443 214 L N -0.077 121.152 121.223 0.010 0.000 2.046 214 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 214 L C 2.598 179.446 176.870 -0.037 0.000 1.077 214 L CA 2.567 57.406 54.840 -0.001 0.000 0.747 214 L CB -0.813 41.253 42.059 0.010 0.000 0.896 214 L HN 0.352 nan 8.230 nan 0.000 0.432 215 S N -1.736 113.940 115.700 -0.041 0.000 2.370 215 S HA -0.201 4.269 4.470 -0.001 0.000 0.226 215 S C 1.878 176.433 174.600 -0.075 0.000 1.033 215 S CA 1.934 60.096 58.200 -0.063 0.000 1.011 215 S CB -0.419 62.746 63.200 -0.058 0.000 0.852 215 S HN 0.671 nan 8.310 nan 0.000 0.457 216 T N 2.051 116.565 114.554 -0.068 0.000 2.857 216 T HA 0.112 4.462 4.350 -0.001 0.000 0.266 216 T C 1.717 176.373 174.700 -0.074 0.000 1.048 216 T CA 1.260 63.308 62.100 -0.087 0.000 1.139 216 T CB -0.299 68.523 68.868 -0.076 0.000 0.874 216 T HN 0.383 nan 8.240 nan 0.000 0.455 217 I N 0.814 121.353 120.570 -0.051 0.000 2.179 217 I HA -0.155 4.015 4.170 -0.001 0.000 0.242 217 I C 2.213 178.296 176.117 -0.056 0.000 1.088 217 I CA 1.272 62.547 61.300 -0.042 0.000 1.357 217 I CB -0.359 37.627 38.000 -0.023 0.000 1.051 217 I HN 0.193 nan 8.210 nan 0.000 0.409 218 L N -0.118 121.061 121.223 -0.073 0.000 2.027 218 L HA -0.186 4.154 4.340 -0.001 0.000 0.206 218 L C 2.674 179.483 176.870 -0.102 0.000 1.074 218 L CA 1.220 56.003 54.840 -0.094 0.000 0.745 218 L CB -0.663 41.329 42.059 -0.113 0.000 0.898 218 L HN 0.214 nan 8.230 nan 0.000 0.433 219 E N -0.056 120.078 120.200 -0.110 0.000 2.051 219 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 219 E C 2.280 178.808 176.600 -0.119 0.000 0.991 219 E CA 1.086 57.405 56.400 -0.135 0.000 0.799 219 E CB -0.127 29.484 29.700 -0.148 0.000 0.748 219 E HN 0.458 nan 8.360 nan 0.000 0.449 220 Q N -0.184 119.567 119.800 -0.081 0.000 2.245 220 Q HA -0.012 4.327 4.340 -0.001 0.000 0.201 220 Q C 2.112 178.187 176.000 0.125 0.000 0.955 220 Q CA 0.839 56.644 55.803 0.002 0.000 0.870 220 Q CB -0.331 28.425 28.738 0.029 0.000 0.945 220 Q HN 0.234 nan 8.270 nan 0.000 0.461 221 T N 1.241 115.824 114.554 0.049 0.000 2.821 221 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 221 T C 1.845 176.577 174.700 0.053 0.000 1.046 221 T CA 1.249 63.383 62.100 0.058 0.000 1.139 221 T CB -0.129 68.720 68.868 -0.033 0.000 0.871 221 T HN 0.385 nan 8.240 nan 0.000 0.454 222 A N 1.964 124.754 122.820 -0.050 0.000 1.940 222 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 222 A C 2.256 179.755 177.584 -0.141 0.000 1.176 222 A CA 1.342 53.309 52.037 -0.118 0.000 0.631 222 A CB -0.561 18.310 19.000 -0.215 0.000 0.814 222 A HN 0.317 nan 8.150 nan 0.000 0.446 223 M N -1.434 118.068 119.600 -0.164 0.000 2.213 223 M HA -0.081 4.399 4.480 -0.001 0.000 0.263 223 M C 1.899 178.003 176.300 -0.328 0.000 1.062 223 M CA 1.186 56.291 55.300 -0.325 0.000 1.105 223 M CB -1.589 30.684 32.600 -0.546 0.000 1.385 223 M HN 0.446 nan 8.290 nan 0.000 0.417 224 F N 0.760 120.607 119.950 -0.172 0.000 2.146 224 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 224 F C 2.586 178.343 175.800 -0.071 0.000 1.096 224 F CA 1.613 59.555 58.000 -0.097 0.000 1.275 224 F CB -0.660 38.311 39.000 -0.048 0.000 1.008 224 F HN 0.281 nan 8.300 nan 0.000 0.480 225 E N -0.031 120.223 120.200 0.089 0.000 2.204 225 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 225 E C 1.967 178.569 176.600 0.003 0.000 0.989 225 E CA 0.868 57.297 56.400 0.047 0.000 0.824 225 E CB -0.127 29.586 29.700 0.021 0.000 0.756 225 E HN 0.375 nan 8.360 nan 0.000 0.477 226 M N -1.110 118.454 119.600 -0.060 0.000 2.595 226 M HA 0.115 4.595 4.480 -0.001 0.000 0.248 226 M C 1.348 177.610 176.300 -0.063 0.000 1.119 226 M CA 0.832 56.092 55.300 -0.067 0.000 1.079 226 M CB 0.774 33.284 32.600 -0.150 0.000 1.472 226 M HN 0.336 nan 8.290 nan 0.000 0.501 227 G N 0.233 108.987 108.800 -0.076 0.000 2.179 227 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 227 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 227 G C 0.476 175.300 174.900 -0.127 0.000 0.977 227 G CA 0.547 45.608 45.100 -0.066 0.000 0.641 227 G HN 0.395 nan 8.290 nan 0.000 0.533 228 D N 0.475 120.730 120.400 -0.243 0.000 2.178 228 D HA 0.166 4.805 4.640 -0.001 0.000 0.201 228 D C 2.300 178.391 176.300 -0.348 0.000 0.980 228 D CA 1.472 55.274 54.000 -0.330 0.000 0.842 228 D CB -0.276 40.289 40.800 -0.392 0.000 0.948 228 D HN 0.814 nan 8.370 nan 0.000 0.472 229 A N 0.453 122.930 122.820 -0.572 0.000 2.640 229 A HA 0.340 4.659 4.320 -0.001 0.000 0.282 229 A C 0.156 177.557 177.584 -0.306 0.000 1.357 229 A CA -0.245 51.417 52.037 -0.624 0.000 0.946 229 A CB 0.091 18.122 19.000 -1.615 0.000 1.065 229 A HN -0.047 nan 8.150 nan 0.000 0.541 230 V N -0.430 119.474 119.914 -0.017 0.000 2.483 230 V HA 0.672 4.791 4.120 -0.001 0.000 0.295 230 V C 1.264 177.471 176.094 0.188 0.000 1.035 230 V CA 0.482 62.837 62.300 0.093 0.000 0.896 230 V CB 0.759 32.636 31.823 0.090 0.000 0.986 230 V HN 1.085 nan 8.190 nan 0.000 0.447 231 G N 4.546 113.433 108.800 0.145 0.000 2.565 231 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.295 231 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.295 231 G C 1.193 176.096 174.900 0.005 0.000 1.165 231 G CA 0.543 45.692 45.100 0.082 0.000 0.977 231 G HN 1.550 nan 8.290 nan 0.000 0.546 232 A N -0.761 121.898 122.820 -0.269 0.000 2.019 232 A HA 0.367 4.687 4.320 -0.001 0.000 0.219 232 A C 2.078 179.367 177.584 -0.492 0.000 1.164 232 A CA 2.329 54.056 52.037 -0.517 0.000 0.644 232 A CB -0.404 18.044 19.000 -0.918 0.000 0.805 232 A HN 0.851 nan 8.150 nan 0.000 0.449 233 F N -0.940 119.081 119.950 0.118 0.000 2.749 233 F HA 0.178 4.705 4.527 -0.001 0.000 0.300 233 F C 1.917 177.815 175.800 0.163 0.000 1.103 233 F CA 0.405 58.498 58.000 0.154 0.000 1.342 233 F CB 0.067 39.185 39.000 0.197 0.000 1.098 233 F HN 0.301 nan 8.300 nan 0.000 0.586 234 E N 1.540 121.883 120.200 0.238 0.000 2.058 234 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 234 E C 2.429 179.085 176.600 0.093 0.000 0.997 234 E CA 1.382 57.899 56.400 0.194 0.000 0.801 234 E CB -0.012 29.887 29.700 0.331 0.000 0.746 234 E HN 0.354 nan 8.360 nan 0.000 0.450 235 R N 0.132 120.525 120.500 -0.179 0.000 2.096 235 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 235 R C 2.558 178.771 176.300 -0.144 0.000 1.127 235 R CA 1.517 57.319 56.100 -0.496 0.000 0.968 235 R CB -0.266 29.518 30.300 -0.860 0.000 0.861 235 R HN 0.291 nan 8.270 nan 0.000 0.440 236 M N 0.219 119.807 119.600 -0.019 0.000 2.108 236 M HA -0.224 4.256 4.480 -0.001 0.000 0.261 236 M C 1.514 177.834 176.300 0.033 0.000 1.066 236 M CA 1.894 57.207 55.300 0.022 0.000 1.107 236 M CB -0.648 31.986 32.600 0.057 0.000 1.356 236 M HN 0.350 nan 8.290 nan 0.000 0.406 237 H N 0.261 119.415 119.070 0.139 0.000 2.357 237 H HA -0.049 4.507 4.556 -0.001 0.000 0.301 237 H C 2.279 177.674 175.328 0.111 0.000 1.082 237 H CA 1.739 57.846 56.048 0.098 0.000 1.342 237 H CB -0.392 29.350 29.762 -0.034 0.000 1.389 237 H HN 0.429 nan 8.280 nan 0.000 0.511 238 L N 0.346 121.711 121.223 0.236 0.000 2.093 238 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 238 L C 2.584 179.540 176.870 0.143 0.000 1.085 238 L CA 0.651 55.613 54.840 0.203 0.000 0.755 238 L CB -0.322 41.847 42.059 0.184 0.000 0.904 238 L HN 0.158 nan 8.230 nan 0.000 0.435 239 L N -0.745 120.559 121.223 0.135 0.000 2.156 239 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 239 L C 2.617 179.652 176.870 0.276 0.000 1.095 239 L CA 1.016 55.994 54.840 0.230 0.000 0.770 239 L CB -0.903 41.267 42.059 0.186 0.000 0.914 239 L HN 0.290 nan 8.230 nan 0.000 0.439 240 G N 0.343 109.270 108.800 0.213 0.000 2.418 240 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 240 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 240 G C 1.553 176.477 174.900 0.040 0.000 1.158 240 G CA 0.754 45.977 45.100 0.205 0.000 0.771 240 G HN 0.232 nan 8.290 nan 0.000 0.545 241 L N 1.530 122.758 121.223 0.007 0.000 1.989 241 L HA 0.051 4.390 4.340 -0.001 0.000 0.211 241 L C 3.019 179.889 176.870 0.000 0.000 1.071 241 L CA 2.494 57.329 54.840 -0.009 0.000 0.749 241 L CB -0.877 41.200 42.059 0.029 0.000 0.890 241 L HN 0.234 nan 8.230 nan 0.000 0.431 242 A N -1.486 121.345 122.820 0.019 0.000 1.858 242 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 242 A C 2.142 179.621 177.584 -0.176 0.000 1.190 242 A CA 2.101 54.083 52.037 -0.091 0.000 0.617 242 A CB -1.136 17.776 19.000 -0.146 0.000 0.827 242 A HN 0.593 nan 8.150 nan 0.000 0.443 243 Y N -1.087 119.216 120.300 0.005 0.000 2.314 243 Y HA -0.023 4.527 4.550 -0.001 0.000 0.294 243 Y C 2.651 178.524 175.900 -0.046 0.000 1.119 243 Y CA 1.545 59.627 58.100 -0.031 0.000 1.179 243 Y CB -0.092 38.345 38.460 -0.039 0.000 1.025 243 Y HN 0.417 nan 8.280 nan 0.000 0.541 244 Q N -0.899 118.964 119.800 0.105 0.000 2.250 244 Q HA 0.021 4.361 4.340 -0.001 0.000 0.200 244 Q C 1.958 177.953 176.000 -0.008 0.000 0.941 244 Q CA 1.098 56.921 55.803 0.033 0.000 0.872 244 Q CB 0.005 28.769 28.738 0.043 0.000 0.965 244 Q HN 0.492 nan 8.270 nan 0.000 0.480 245 G N -0.629 108.159 108.800 -0.020 0.000 2.848 245 G HA2 0.124 4.084 3.960 -0.001 0.000 0.213 245 G HA3 0.124 4.084 3.960 -0.001 0.000 0.213 245 G C 0.879 175.766 174.900 -0.022 0.000 1.101 245 G CA -0.178 44.904 45.100 -0.029 0.000 0.778 245 G HN 0.181 nan 8.290 nan 0.000 0.536 246 M N 0.559 120.139 119.600 -0.034 0.000 2.589 246 M HA 0.285 4.764 4.480 -0.001 0.000 0.344 246 M C 0.625 176.900 176.300 -0.043 0.000 1.168 246 M CA -0.360 54.920 55.300 -0.033 0.000 0.956 246 M CB 0.500 33.074 32.600 -0.042 0.000 1.370 246 M HN 0.095 nan 8.290 nan 0.000 0.518 247 N N 2.142 120.815 118.700 -0.046 0.000 2.727 247 N HA -0.158 4.582 4.740 -0.001 0.000 0.249 247 N C -0.356 175.087 175.510 -0.111 0.000 1.048 247 N CA 0.709 53.729 53.050 -0.049 0.000 0.714 247 N CB -0.542 37.947 38.487 0.003 0.000 0.959 247 N HN 0.571 nan 8.380 nan 0.000 0.544 248 A N 0.613 123.294 122.820 -0.232 0.000 2.531 248 A HA 0.310 4.629 4.320 -0.001 0.000 0.236 248 A C 1.096 178.527 177.584 -0.254 0.000 1.062 248 A CA 0.755 52.577 52.037 -0.358 0.000 0.760 248 A CB 0.144 18.596 19.000 -0.913 0.000 0.995 248 A HN 0.595 nan 8.150 nan 0.000 0.501 249 D N 0.034 120.407 120.400 -0.044 0.000 3.077 249 D HA -0.216 4.424 4.640 -0.001 0.000 0.217 249 D C 0.496 176.623 176.300 -0.289 0.000 1.162 249 D CA 1.798 55.814 54.000 0.026 0.000 0.943 249 D CB -1.480 39.395 40.800 0.124 0.000 1.122 249 D HN 0.884 nan 8.370 nan 0.000 0.413 250 N N -1.550 116.790 118.700 -0.599 0.000 2.708 250 N HA -0.249 4.491 4.740 -0.001 0.000 0.251 250 N C 0.930 176.295 175.510 -0.242 0.000 1.123 250 N CA 0.992 53.642 53.050 -0.666 0.000 0.739 250 N CB -1.016 36.770 38.487 -1.168 0.000 1.113 250 N HN 0.426 nan 8.380 nan 0.000 0.561 251 L N -0.514 120.621 121.223 -0.146 0.000 1.994 251 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 251 L C 1.951 178.787 176.870 -0.057 0.000 1.071 251 L CA 1.814 56.597 54.840 -0.095 0.000 0.745 251 L CB -0.713 41.271 42.059 -0.125 0.000 0.892 251 L HN 0.154 nan 8.230 nan 0.000 0.431 252 V N -0.607 119.286 119.914 -0.035 0.000 2.295 252 V HA -0.314 3.805 4.120 -0.001 0.000 0.246 252 V C 2.348 178.439 176.094 -0.005 0.000 1.049 252 V CA 2.176 64.459 62.300 -0.028 0.000 1.024 252 V CB -0.858 30.956 31.823 -0.015 0.000 0.648 252 V HN 0.523 nan 8.190 nan 0.000 0.447 253 F N 1.315 121.190 119.950 -0.124 0.000 2.134 253 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 253 F C 2.164 177.905 175.800 -0.097 0.000 1.097 253 F CA 2.049 59.983 58.000 -0.110 0.000 1.264 253 F CB -0.282 38.632 39.000 -0.143 0.000 1.001 253 F HN 0.217 nan 8.300 nan 0.000 0.479 254 D N 0.118 120.609 120.400 0.152 0.000 2.183 254 D HA -0.088 4.552 4.640 -0.001 0.000 0.203 254 D C 2.415 178.709 176.300 -0.009 0.000 0.969 254 D CA 1.018 55.067 54.000 0.081 0.000 0.842 254 D CB -0.316 40.511 40.800 0.044 0.000 0.957 254 D HN 0.319 nan 8.370 nan 0.000 0.484 255 L N 0.120 121.324 121.223 -0.031 0.000 2.093 255 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 255 L C 2.454 179.283 176.870 -0.068 0.000 1.085 255 L CA 0.550 55.367 54.840 -0.038 0.000 0.755 255 L CB -0.315 41.725 42.059 -0.032 0.000 0.904 255 L HN -0.067 nan 8.230 nan 0.000 0.435 256 V N 0.023 119.861 119.914 -0.125 0.000 2.427 256 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 256 V C 2.562 178.547 176.094 -0.181 0.000 1.051 256 V CA 1.806 64.007 62.300 -0.166 0.000 1.048 256 V CB -0.504 31.169 31.823 -0.249 0.000 0.666 256 V HN 0.421 nan 8.190 nan 0.000 0.456 257 K N 0.483 120.750 120.400 -0.223 0.000 2.063 257 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 257 K C 2.107 178.665 176.600 -0.070 0.000 1.048 257 K CA 1.644 57.837 56.287 -0.156 0.000 0.928 257 K CB -0.346 32.102 32.500 -0.086 0.000 0.713 257 K HN 0.436 nan 8.250 nan 0.000 0.442 258 A N 0.651 123.444 122.820 -0.045 0.000 2.066 258 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 258 A C 1.335 178.907 177.584 -0.019 0.000 1.157 258 A CA 1.272 53.298 52.037 -0.018 0.000 0.670 258 A CB -0.120 18.879 19.000 -0.002 0.000 0.804 258 A HN 0.393 nan 8.150 nan 0.000 0.453 259 N N -1.306 117.375 118.700 -0.032 0.000 2.159 259 N HA 0.048 4.787 4.740 -0.001 0.000 0.217 259 N C 1.510 177.003 175.510 -0.028 0.000 1.223 259 N CA 0.721 53.759 53.050 -0.020 0.000 0.896 259 N CB 0.565 39.047 38.487 -0.009 0.000 1.064 259 N HN 0.397 nan 8.380 nan 0.000 0.518 260 G N 1.631 110.402 108.800 -0.048 0.000 2.402 260 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 260 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 260 G C 1.639 176.519 174.900 -0.033 0.000 1.162 260 G CA 0.691 45.759 45.100 -0.053 0.000 0.777 260 G HN 0.209 nan 8.290 nan 0.000 0.539 261 K N -0.110 120.274 120.400 -0.026 0.000 2.103 261 K HA 0.042 4.362 4.320 -0.001 0.000 0.204 261 K C 1.759 178.353 176.600 -0.010 0.000 1.052 261 K CA 1.282 57.559 56.287 -0.016 0.000 0.945 261 K CB 0.071 32.564 32.500 -0.012 0.000 0.722 261 K HN 0.314 nan 8.250 nan 0.000 0.443 262 E N -0.714 119.482 120.200 -0.007 0.000 2.702 262 E HA 0.098 4.448 4.350 -0.001 0.000 0.225 262 E C 0.204 176.805 176.600 0.001 0.000 0.942 262 E CA -0.392 56.007 56.400 -0.002 0.000 1.210 262 E CB 1.363 31.063 29.700 0.000 0.000 1.143 262 E HN 0.190 nan 8.360 nan 0.000 0.544 263 G N 1.264 110.064 108.800 -0.000 0.000 2.599 263 G HA2 0.372 4.331 3.960 -0.001 0.000 0.264 263 G HA3 0.372 4.331 3.960 -0.001 0.000 0.264 263 G C 0.186 175.094 174.900 0.013 0.000 1.200 263 G CA 0.150 45.255 45.100 0.007 0.000 0.896 263 G HN 0.061 nan 8.290 nan 0.000 0.536 264 T N -3.218 111.350 114.554 0.024 0.000 2.831 264 T HA 0.392 4.741 4.350 -0.001 0.000 0.287 264 T C 1.223 175.957 174.700 0.057 0.000 1.070 264 T CA -0.207 61.913 62.100 0.033 0.000 1.010 264 T CB 1.268 70.153 68.868 0.029 0.000 1.264 264 T HN 0.222 nan 8.240 nan 0.000 0.532 265 V N 1.187 121.148 119.914 0.078 0.000 2.287 265 V HA -0.046 4.074 4.120 -0.001 0.000 0.248 265 V C 2.941 179.110 176.094 0.125 0.000 1.053 265 V CA 2.616 64.996 62.300 0.132 0.000 1.027 265 V CB -1.534 30.386 31.823 0.160 0.000 0.646 265 V HN 1.108 nan 8.190 nan 0.000 0.447 266 G N 0.197 109.046 108.800 0.081 0.000 2.442 266 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.219 266 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.219 266 G C 1.859 176.790 174.900 0.052 0.000 1.141 266 G CA 1.494 46.629 45.100 0.058 0.000 0.763 266 G HN 0.666 nan 8.290 nan 0.000 0.554 267 S N -0.017 115.712 115.700 0.049 0.000 2.406 267 S HA -0.027 4.442 4.470 -0.001 0.000 0.228 267 S C 2.262 176.894 174.600 0.053 0.000 1.020 267 S CA 1.221 59.446 58.200 0.042 0.000 0.965 267 S CB -0.276 62.941 63.200 0.030 0.000 0.798 267 S HN 0.096 nan 8.310 nan 0.000 0.488 268 V N 2.205 122.165 119.914 0.076 0.000 2.358 268 V HA -0.102 4.017 4.120 -0.001 0.000 0.246 268 V C 2.455 178.629 176.094 0.133 0.000 1.047 268 V CA 1.762 64.121 62.300 0.097 0.000 1.035 268 V CB -0.734 31.161 31.823 0.120 0.000 0.658 268 V HN 0.495 nan 8.190 nan 0.000 0.452 269 I N 0.469 121.122 120.570 0.138 0.000 2.151 269 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 269 I C 2.652 178.797 176.117 0.047 0.000 1.080 269 I CA 1.721 63.060 61.300 0.065 0.000 1.339 269 I CB -0.578 37.388 38.000 -0.057 0.000 1.039 269 I HN 0.316 nan 8.210 nan 0.000 0.409 270 A N 0.266 123.109 122.820 0.038 0.000 1.902 270 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 270 A C 1.934 179.537 177.584 0.032 0.000 1.181 270 A CA 2.094 54.146 52.037 0.024 0.000 0.623 270 A CB -0.573 18.441 19.000 0.023 0.000 0.818 270 A HN 0.340 nan 8.150 nan 0.000 0.443 271 D N -0.405 120.022 120.400 0.045 0.000 2.178 271 D HA -0.106 4.534 4.640 -0.001 0.000 0.202 271 D C 1.833 178.171 176.300 0.064 0.000 0.974 271 D CA 0.570 54.598 54.000 0.046 0.000 0.841 271 D CB -0.203 40.621 40.800 0.040 0.000 0.953 271 D HN 0.313 nan 8.370 nan 0.000 0.478 272 L N 0.654 121.930 121.223 0.088 0.000 2.072 272 L HA -0.089 4.251 4.340 -0.001 0.000 0.205 272 L C 2.060 179.025 176.870 0.158 0.000 1.079 272 L CA 1.091 56.004 54.840 0.123 0.000 0.752 272 L CB -0.632 41.521 42.059 0.157 0.000 0.906 272 L HN -0.083 nan 8.230 nan 0.000 0.436 273 V N 0.642 120.623 119.914 0.111 0.000 2.332 273 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 273 V C 2.656 178.736 176.094 -0.024 0.000 1.055 273 V CA 2.035 64.351 62.300 0.027 0.000 1.038 273 V CB -0.617 31.143 31.823 -0.105 0.000 0.651 273 V HN 0.540 nan 8.190 nan 0.000 0.450 274 E N 0.302 120.505 120.200 0.005 0.000 2.070 274 E HA -0.332 4.018 4.350 -0.001 0.000 0.197 274 E C 2.381 179.016 176.600 0.059 0.000 1.004 274 E CA 1.871 58.282 56.400 0.020 0.000 0.805 274 E CB -0.096 29.622 29.700 0.029 0.000 0.744 274 E HN 0.408 nan 8.360 nan 0.000 0.451 275 R N 0.672 121.233 120.500 0.102 0.000 2.081 275 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 275 R C 2.045 178.488 176.300 0.238 0.000 1.131 275 R CA 1.831 58.025 56.100 0.157 0.000 0.960 275 R CB -0.926 29.460 30.300 0.143 0.000 0.856 275 R HN 0.225 nan 8.270 nan 0.000 0.436 276 A N 0.627 123.611 122.820 0.273 0.000 1.908 276 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 276 A C 2.092 179.686 177.584 0.017 0.000 1.181 276 A CA 1.631 53.766 52.037 0.163 0.000 0.627 276 A CB -0.789 18.376 19.000 0.275 0.000 0.818 276 A HN 0.376 nan 8.150 nan 0.000 0.445 277 L N 0.180 121.407 121.223 0.006 0.000 2.027 277 L HA -0.145 4.194 4.340 -0.001 0.000 0.206 277 L C 2.370 179.256 176.870 0.027 0.000 1.074 277 L CA 2.650 57.488 54.840 -0.003 0.000 0.745 277 L CB -0.653 41.403 42.059 -0.004 0.000 0.898 277 L HN 0.629 nan 8.230 nan 0.000 0.433 278 E N -0.762 119.469 120.200 0.050 0.000 2.118 278 E HA -0.267 4.083 4.350 -0.001 0.000 0.195 278 E C 0.931 177.570 176.600 0.065 0.000 0.992 278 E CA 1.665 58.101 56.400 0.060 0.000 0.804 278 E CB -0.089 29.654 29.700 0.071 0.000 0.741 278 E HN 0.559 nan 8.360 nan 0.000 0.458 279 D N -1.030 119.417 120.400 0.079 0.000 2.340 279 D HA 0.088 4.728 4.640 -0.001 0.000 0.220 279 D C 1.048 177.350 176.300 0.004 0.000 1.039 279 D CA 0.909 54.951 54.000 0.070 0.000 0.866 279 D CB 0.472 41.365 40.800 0.155 0.000 0.913 279 D HN 0.413 nan 8.370 nan 0.000 0.523 280 G N 0.306 109.097 108.800 -0.014 0.000 2.148 280 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.254 280 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.254 280 G C 1.235 176.090 174.900 -0.075 0.000 0.981 280 G CA 0.473 45.555 45.100 -0.030 0.000 0.670 280 G HN 0.332 nan 8.290 nan 0.000 0.528 281 V N 0.622 120.447 119.914 -0.148 0.000 2.591 281 V HA 0.203 4.322 4.120 -0.001 0.000 0.249 281 V C 1.615 177.639 176.094 -0.117 0.000 1.053 281 V CA 2.049 64.223 62.300 -0.209 0.000 1.068 281 V CB -0.384 31.126 31.823 -0.521 0.000 0.689 281 V HN 0.785 nan 8.190 nan 0.000 0.462 282 I N -1.348 119.157 120.570 -0.109 0.000 3.108 282 I HA 0.736 4.905 4.170 -0.001 0.000 0.312 282 I C -0.920 175.182 176.117 -0.025 0.000 1.095 282 I CA -1.067 60.159 61.300 -0.124 0.000 1.000 282 I CB 2.489 40.314 38.000 -0.292 0.000 1.229 282 I HN 0.111 nan 8.210 nan 0.000 0.454 283 K N 1.748 122.165 120.400 0.028 0.000 2.555 283 K HA 0.592 4.912 4.320 -0.001 0.000 0.279 283 K C -1.693 174.917 176.600 0.017 0.000 0.986 283 K CA -1.019 55.300 56.287 0.054 0.000 0.880 283 K CB 1.980 34.473 32.500 -0.012 0.000 1.474 283 K HN 0.391 nan 8.250 nan 0.000 0.433 284 V N 2.030 121.880 119.914 -0.106 0.000 2.479 284 V HA -0.019 4.101 4.120 -0.001 0.000 0.281 284 V C 1.373 177.347 176.094 -0.201 0.000 1.031 284 V CA 0.244 62.344 62.300 -0.334 0.000 1.038 284 V CB 0.729 32.335 31.823 -0.362 0.000 0.981 284 V HN 1.002 nan 8.190 nan 0.000 0.478 285 E N 4.118 124.198 120.200 -0.200 0.000 2.140 285 E HA 0.069 4.419 4.350 -0.001 0.000 0.191 285 E C 0.796 177.327 176.600 -0.115 0.000 0.973 285 E CA 0.518 56.841 56.400 -0.128 0.000 0.829 285 E CB 0.434 30.068 29.700 -0.110 0.000 0.781 285 E HN 0.649 nan 8.360 nan 0.000 0.466 286 K N 0.240 120.558 120.400 -0.136 0.000 2.557 286 K HA 0.151 4.470 4.320 -0.001 0.000 0.261 286 K C -1.677 174.861 176.600 -0.103 0.000 0.932 286 K CA -0.637 55.596 56.287 -0.090 0.000 0.829 286 K CB 1.711 34.178 32.500 -0.055 0.000 1.358 286 K HN -0.157 nan 8.250 nan 0.000 0.430 287 E N 4.326 124.485 120.200 -0.068 0.000 2.134 287 E HA 0.265 4.615 4.350 -0.001 0.000 0.278 287 E C -0.120 176.482 176.600 0.004 0.000 0.959 287 E CA -0.376 55.998 56.400 -0.045 0.000 0.783 287 E CB 1.459 31.130 29.700 -0.048 0.000 1.095 287 E HN 0.479 nan 8.360 nan 0.000 0.399 288 L N 0.714 121.974 121.223 0.062 0.000 2.985 288 L HA 0.321 4.661 4.340 -0.001 0.000 0.201 288 L C 0.709 177.615 176.870 0.060 0.000 1.291 288 L CA -0.637 54.242 54.840 0.066 0.000 1.141 288 L CB 0.294 42.406 42.059 0.090 0.000 2.131 288 L HN 0.305 nan 8.230 nan 0.000 0.538 289 T N 0.761 115.345 114.554 0.050 0.000 2.738 289 T HA 0.064 4.413 4.350 -0.001 0.000 0.294 289 T C -0.562 174.185 174.700 0.079 0.000 0.914 289 T CA -0.104 62.021 62.100 0.042 0.000 1.052 289 T CB -0.230 68.649 68.868 0.019 0.000 0.897 289 T HN 0.519 nan 8.240 nan 0.000 0.522 290 D N 2.003 122.444 120.400 0.068 0.000 2.723 290 D HA -0.205 4.435 4.640 -0.001 0.000 0.236 290 D C -0.613 175.778 176.300 0.152 0.000 1.138 290 D CA 1.091 55.136 54.000 0.075 0.000 0.676 290 D CB -1.160 39.678 40.800 0.063 0.000 1.069 290 D HN 0.742 nan 8.370 nan 0.000 0.430 291 Y N -0.424 119.862 120.300 -0.023 0.000 2.333 291 Y HA 0.254 4.804 4.550 -0.001 0.000 0.319 291 Y C -1.088 174.771 175.900 -0.069 0.000 1.200 291 Y CA -0.886 57.201 58.100 -0.021 0.000 1.084 291 Y CB 1.055 39.513 38.460 -0.004 0.000 1.268 291 Y HN -0.242 nan 8.280 nan 0.000 0.422 292 K N 5.188 125.299 120.400 -0.482 0.000 2.201 292 K HA 0.589 4.909 4.320 -0.001 0.000 0.278 292 K C -1.107 175.130 176.600 -0.604 0.000 1.027 292 K CA -0.901 55.087 56.287 -0.498 0.000 0.909 292 K CB 1.798 33.917 32.500 -0.636 0.000 1.062 292 K HN 0.378 nan 8.250 nan 0.000 0.465 293 V N 4.782 124.487 119.914 -0.348 0.000 2.364 293 V HA 0.163 4.282 4.120 -0.001 0.000 0.272 293 V C -0.558 175.323 176.094 -0.355 0.000 1.036 293 V CA -0.741 61.451 62.300 -0.181 0.000 0.880 293 V CB -0.278 31.533 31.823 -0.020 0.000 0.991 293 V HN 0.546 nan 8.190 nan 0.000 0.460 294 Y N 2.749 122.940 120.300 -0.183 0.000 2.301 294 Y HA 0.652 5.202 4.550 -0.001 0.000 0.328 294 Y C 0.981 176.736 175.900 -0.241 0.000 1.242 294 Y CA 0.293 58.251 58.100 -0.236 0.000 1.323 294 Y CB 1.387 39.649 38.460 -0.331 0.000 1.266 294 Y HN 0.710 nan 8.280 nan 0.000 0.527 295 G N -0.088 108.657 108.800 -0.091 0.000 2.658 295 G HA2 0.549 4.509 3.960 -0.001 0.000 0.292 295 G HA3 0.549 4.509 3.960 -0.001 0.000 0.292 295 G C -1.445 173.367 174.900 -0.146 0.000 1.320 295 G CA -0.765 44.259 45.100 -0.127 0.000 0.933 295 G HN 0.535 nan 8.290 nan 0.000 0.476 296 T N -1.371 113.100 114.554 -0.138 0.000 2.909 296 T HA 0.451 4.801 4.350 -0.001 0.000 0.299 296 T C -0.575 174.092 174.700 -0.054 0.000 1.073 296 T CA -0.335 61.704 62.100 -0.101 0.000 0.999 296 T CB 1.808 70.617 68.868 -0.100 0.000 1.098 296 T HN 0.533 nan 8.240 nan 0.000 0.477 297 D N 1.596 121.975 120.400 -0.036 0.000 2.368 297 D HA 0.228 4.867 4.640 -0.001 0.000 0.218 297 D C -0.086 176.212 176.300 -0.004 0.000 1.112 297 D CA -0.104 53.884 54.000 -0.021 0.000 0.834 297 D CB 0.384 41.174 40.800 -0.018 0.000 0.953 297 D HN 0.387 nan 8.370 nan 0.000 0.505 298 D N 0.486 120.892 120.400 0.009 0.000 2.472 298 D HA 0.141 4.781 4.640 -0.001 0.000 0.248 298 D C 0.930 177.280 176.300 0.083 0.000 1.271 298 D CA -0.407 53.611 54.000 0.029 0.000 0.888 298 D CB 0.424 41.229 40.800 0.008 0.000 1.337 298 D HN -0.032 nan 8.370 nan 0.000 0.526 299 L N 1.442 122.726 121.223 0.102 0.000 2.083 299 L HA -0.084 4.256 4.340 -0.001 0.000 0.209 299 L C 2.436 179.442 176.870 0.227 0.000 1.083 299 L CA 1.447 56.412 54.840 0.208 0.000 0.752 299 L CB -0.112 42.036 42.059 0.148 0.000 0.899 299 L HN 0.390 nan 8.230 nan 0.000 0.433 300 A N -0.670 122.232 122.820 0.137 0.000 1.933 300 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 300 A C 2.194 179.793 177.584 0.025 0.000 1.175 300 A CA 1.970 54.056 52.037 0.082 0.000 0.628 300 A CB -0.392 18.629 19.000 0.035 0.000 0.814 300 A HN 0.376 nan 8.150 nan 0.000 0.444 301 M N -1.225 118.389 119.600 0.023 0.000 2.236 301 M HA 0.013 4.493 4.480 -0.001 0.000 0.266 301 M C 1.864 178.124 176.300 -0.067 0.000 1.070 301 M CA 1.112 56.386 55.300 -0.043 0.000 1.137 301 M CB -0.497 32.053 32.600 -0.083 0.000 1.378 301 M HN 0.693 nan 8.290 nan 0.000 0.426 302 W N 0.743 121.961 121.300 -0.137 0.000 2.335 302 W HA -0.301 4.359 4.660 -0.001 0.000 0.311 302 W C 1.695 178.191 176.519 -0.038 0.000 1.213 302 W CA 1.944 59.222 57.345 -0.112 0.000 1.274 302 W CB -0.758 28.660 29.460 -0.072 0.000 1.148 302 W HN 0.418 nan 8.180 nan 0.000 0.498 303 N N 1.028 119.527 118.700 -0.334 0.000 2.120 303 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 303 N C 1.984 177.235 175.510 -0.431 0.000 1.024 303 N CA 2.766 55.502 53.050 -0.524 0.000 0.852 303 N CB -0.730 37.521 38.487 -0.393 0.000 1.003 303 N HN 0.126 nan 8.380 nan 0.000 0.424 304 A N -0.757 121.937 122.820 -0.210 0.000 1.898 304 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 304 A C 1.941 179.444 177.584 -0.135 0.000 1.181 304 A CA 1.080 53.070 52.037 -0.079 0.000 0.620 304 A CB -1.073 17.907 19.000 -0.033 0.000 0.819 304 A HN 0.442 nan 8.150 nan 0.000 0.442 305 Y N -0.034 120.001 120.300 -0.442 0.000 2.181 305 Y HA -0.092 4.457 4.550 -0.001 0.000 0.288 305 Y C 2.932 178.603 175.900 -0.382 0.000 1.146 305 Y CA 0.645 58.518 58.100 -0.378 0.000 1.164 305 Y CB -0.744 37.548 38.460 -0.280 0.000 0.982 305 Y HN 0.327 nan 8.280 nan 0.000 0.515 306 A N -0.302 122.201 122.820 -0.528 0.000 1.972 306 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 306 A C 2.457 179.912 177.584 -0.215 0.000 1.169 306 A CA 1.629 53.383 52.037 -0.472 0.000 0.635 306 A CB -1.151 17.297 19.000 -0.921 0.000 0.810 306 A HN 0.390 nan 8.150 nan 0.000 0.446 307 A N -0.014 122.663 122.820 -0.238 0.000 1.902 307 A HA 0.141 4.461 4.320 -0.001 0.000 0.217 307 A C 2.496 180.008 177.584 -0.120 0.000 1.181 307 A CA 2.067 54.028 52.037 -0.127 0.000 0.623 307 A CB -0.981 18.044 19.000 0.041 0.000 0.818 307 A HN 1.034 nan 8.150 nan 0.000 0.443 308 A N -0.463 122.301 122.820 -0.093 0.000 1.902 308 A HA 0.123 4.442 4.320 -0.001 0.000 0.217 308 A C 2.429 179.929 177.584 -0.140 0.000 1.181 308 A CA 1.906 53.892 52.037 -0.085 0.000 0.623 308 A CB -1.426 17.532 19.000 -0.071 0.000 0.818 308 A HN 0.762 nan 8.150 nan 0.000 0.443 309 G N -0.144 108.572 108.800 -0.140 0.000 2.442 309 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.219 309 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.219 309 G C 1.490 176.078 174.900 -0.520 0.000 1.141 309 G CA 1.291 46.316 45.100 -0.125 0.000 0.763 309 G HN 0.531 nan 8.290 nan 0.000 0.554 310 L N 0.029 120.719 121.223 -0.889 0.000 2.056 310 L HA 0.103 4.442 4.340 -0.001 0.000 0.207 310 L C 2.655 179.241 176.870 -0.474 0.000 1.078 310 L CA 2.353 56.499 54.840 -1.157 0.000 0.749 310 L CB -0.448 41.157 42.059 -0.757 0.000 0.901 310 L HN 0.259 nan 8.230 nan 0.000 0.433 311 M N 0.045 119.477 119.600 -0.281 0.000 2.080 311 M HA -0.129 4.351 4.480 -0.001 0.000 0.260 311 M C 2.207 178.428 176.300 -0.132 0.000 1.068 311 M CA 2.198 57.407 55.300 -0.151 0.000 1.109 311 M CB -0.810 31.732 32.600 -0.097 0.000 1.342 311 M HN 0.318 nan 8.290 nan 0.000 0.405 312 A N -0.329 122.407 122.820 -0.141 0.000 1.933 312 A HA 0.033 4.353 4.320 -0.001 0.000 0.218 312 A C 2.381 179.914 177.584 -0.084 0.000 1.175 312 A CA 2.108 54.085 52.037 -0.101 0.000 0.628 312 A CB -1.462 17.489 19.000 -0.081 0.000 0.814 312 A HN 0.673 nan 8.150 nan 0.000 0.444 313 A N -1.100 121.654 122.820 -0.110 0.000 1.933 313 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 313 A C 2.291 179.859 177.584 -0.026 0.000 1.175 313 A CA 2.277 54.292 52.037 -0.036 0.000 0.628 313 A CB -1.187 17.816 19.000 0.006 0.000 0.814 313 A HN 0.428 nan 8.150 nan 0.000 0.444 314 T N -0.088 114.429 114.554 -0.063 0.000 2.777 314 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 314 T C 1.927 176.616 174.700 -0.018 0.000 1.040 314 T CA 1.770 63.856 62.100 -0.023 0.000 1.141 314 T CB -0.285 68.565 68.868 -0.031 0.000 0.868 314 T HN 0.454 nan 8.240 nan 0.000 0.444 315 M N 0.399 119.976 119.600 -0.039 0.000 2.175 315 M HA -0.061 4.418 4.480 -0.001 0.000 0.264 315 M C 2.384 178.663 176.300 -0.035 0.000 1.063 315 M CA 1.085 56.361 55.300 -0.039 0.000 1.119 315 M CB -0.398 32.165 32.600 -0.062 0.000 1.377 315 M HN 0.087 nan 8.290 nan 0.000 0.415 316 V N 0.587 120.481 119.914 -0.032 0.000 2.307 316 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 316 V C 2.075 178.167 176.094 -0.003 0.000 1.045 316 V CA 2.045 64.332 62.300 -0.021 0.000 1.024 316 V CB -0.790 31.025 31.823 -0.014 0.000 0.651 316 V HN 0.486 nan 8.190 nan 0.000 0.449 317 N N -0.014 118.692 118.700 0.010 0.000 2.092 317 N HA -0.150 4.590 4.740 -0.001 0.000 0.189 317 N C 1.860 177.381 175.510 0.019 0.000 1.040 317 N CA 1.520 54.584 53.050 0.022 0.000 0.845 317 N CB -0.174 38.337 38.487 0.041 0.000 1.017 317 N HN 0.328 nan 8.380 nan 0.000 0.426 318 Q N -0.628 119.184 119.800 0.020 0.000 2.311 318 Q HA 0.245 4.585 4.340 -0.001 0.000 0.203 318 Q C 1.844 177.851 176.000 0.012 0.000 0.954 318 Q CA 1.035 56.851 55.803 0.022 0.000 0.885 318 Q CB -0.622 28.134 28.738 0.031 0.000 0.963 318 Q HN 0.469 nan 8.270 nan 0.000 0.471 319 G N 0.052 108.853 108.800 0.002 0.000 2.408 319 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 319 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 319 G C 1.422 176.319 174.900 -0.005 0.000 1.150 319 G CA 0.816 45.912 45.100 -0.007 0.000 0.776 319 G HN 0.445 nan 8.290 nan 0.000 0.542 320 A N 0.980 123.798 122.820 -0.002 0.000 1.930 320 A HA 0.385 4.705 4.320 -0.001 0.000 0.217 320 A C 2.689 180.275 177.584 0.004 0.000 1.175 320 A CA 2.011 54.047 52.037 -0.001 0.000 0.627 320 A CB -0.541 18.459 19.000 0.001 0.000 0.815 320 A HN 0.721 nan 8.150 nan 0.000 0.443 321 A N -1.931 120.895 122.820 0.009 0.000 2.123 321 A HA 0.162 4.482 4.320 -0.001 0.000 0.214 321 A C 1.148 178.739 177.584 0.012 0.000 1.152 321 A CA 0.579 52.623 52.037 0.012 0.000 0.728 321 A CB -0.147 18.864 19.000 0.019 0.000 0.814 321 A HN 0.330 nan 8.150 nan 0.000 0.464 322 R N -1.995 118.512 120.500 0.011 0.000 3.516 322 R HA -0.209 4.130 4.340 -0.001 0.000 0.271 322 R C -0.101 176.209 176.300 0.017 0.000 1.098 322 R CA 0.949 57.056 56.100 0.012 0.000 0.732 322 R CB -2.823 27.482 30.300 0.008 0.000 1.152 322 R HN 1.175 nan 8.270 nan 0.000 0.455 323 A N -1.250 121.583 122.820 0.022 0.000 2.429 323 A HA 0.754 5.074 4.320 -0.001 0.000 0.289 323 A C 0.703 178.308 177.584 0.037 0.000 1.043 323 A CA 0.092 52.145 52.037 0.027 0.000 0.722 323 A CB 1.649 20.664 19.000 0.025 0.000 1.243 323 A HN 0.202 nan 8.150 nan 0.000 0.415 324 A N 1.643 124.490 122.820 0.045 0.000 2.119 324 A HA -0.007 4.312 4.320 -0.001 0.000 0.216 324 A C 1.848 179.471 177.584 0.065 0.000 1.152 324 A CA 1.301 53.375 52.037 0.062 0.000 0.708 324 A CB -0.420 18.628 19.000 0.080 0.000 0.805 324 A HN 0.996 nan 8.150 nan 0.000 0.460 325 Q N -0.618 119.208 119.800 0.045 0.000 2.135 325 Q HA -0.120 4.219 4.340 -0.001 0.000 0.204 325 Q C 1.638 177.659 176.000 0.036 0.000 0.981 325 Q CA 1.638 57.452 55.803 0.018 0.000 0.856 325 Q CB -0.850 27.883 28.738 -0.007 0.000 0.902 325 Q HN 0.399 nan 8.270 nan 0.000 0.425 326 G N 1.023 109.856 108.800 0.055 0.000 2.848 326 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.208 326 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.208 326 G C 1.255 176.178 174.900 0.039 0.000 1.152 326 G CA 0.311 45.444 45.100 0.054 0.000 0.789 326 G HN 0.264 nan 8.290 nan 0.000 0.531 327 V N 1.706 121.648 119.914 0.047 0.000 2.490 327 V HA -0.204 3.916 4.120 -0.001 0.000 0.250 327 V C 3.062 179.191 176.094 0.059 0.000 1.061 327 V CA 2.823 65.175 62.300 0.087 0.000 1.064 327 V CB -0.298 31.622 31.823 0.161 0.000 0.670 327 V HN 0.555 nan 8.190 nan 0.000 0.461 328 S N -1.083 114.517 115.700 -0.168 0.000 2.368 328 S HA -0.211 4.258 4.470 -0.001 0.000 0.225 328 S C 2.187 176.728 174.600 -0.098 0.000 1.030 328 S CA 1.902 59.880 58.200 -0.370 0.000 0.999 328 S CB -0.758 61.851 63.200 -0.985 0.000 0.844 328 S HN 0.607 nan 8.310 nan 0.000 0.459 329 S N 1.219 116.903 115.700 -0.026 0.000 2.368 329 S HA -0.089 4.381 4.470 -0.001 0.000 0.224 329 S C 1.966 176.666 174.600 0.167 0.000 1.029 329 S CA 1.735 60.005 58.200 0.117 0.000 0.988 329 S CB -1.196 62.077 63.200 0.120 0.000 0.838 329 S HN 0.709 nan 8.310 nan 0.000 0.462 330 T N 2.836 117.463 114.554 0.122 0.000 2.720 330 T HA -0.017 4.333 4.350 -0.001 0.000 0.268 330 T C 1.704 176.479 174.700 0.126 0.000 1.037 330 T CA 1.436 63.619 62.100 0.139 0.000 1.144 330 T CB -0.430 68.492 68.868 0.090 0.000 0.864 330 T HN 0.316 nan 8.240 nan 0.000 0.444 331 L N 0.147 121.420 121.223 0.083 0.000 2.131 331 L HA -0.032 4.308 4.340 -0.001 0.000 0.210 331 L C 2.366 179.253 176.870 0.029 0.000 1.092 331 L CA 0.866 55.749 54.840 0.073 0.000 0.759 331 L CB -0.418 41.710 42.059 0.116 0.000 0.903 331 L HN 0.263 nan 8.230 nan 0.000 0.435 332 L N -1.561 119.616 121.223 -0.076 0.000 1.982 332 L HA -0.210 4.129 4.340 -0.001 0.000 0.206 332 L C 2.424 179.077 176.870 -0.361 0.000 1.078 332 L CA 1.375 56.026 54.840 -0.315 0.000 0.749 332 L CB -0.256 41.445 42.059 -0.595 0.000 0.894 332 L HN 0.105 nan 8.230 nan 0.000 0.436 333 Y N -1.876 118.478 120.300 0.090 0.000 2.457 333 Y HA -0.233 4.317 4.550 -0.001 0.000 0.292 333 Y C 2.212 178.175 175.900 0.105 0.000 1.125 333 Y CA 1.015 59.165 58.100 0.084 0.000 1.254 333 Y CB -0.756 37.737 38.460 0.055 0.000 1.012 333 Y HN 0.259 nan 8.280 nan 0.000 0.555 334 Y N 1.257 121.620 120.300 0.106 0.000 2.165 334 Y HA -0.291 4.258 4.550 -0.001 0.000 0.286 334 Y C 1.999 177.935 175.900 0.060 0.000 1.155 334 Y CA 1.820 59.966 58.100 0.076 0.000 1.164 334 Y CB -0.382 38.100 38.460 0.037 0.000 0.978 334 Y HN 0.067 nan 8.280 nan 0.000 0.513 335 N N 0.075 118.860 118.700 0.142 0.000 2.207 335 N HA -0.152 4.588 4.740 -0.001 0.000 0.182 335 N C 1.446 176.970 175.510 0.023 0.000 1.020 335 N CA 1.447 54.531 53.050 0.057 0.000 0.858 335 N CB -0.495 38.046 38.487 0.090 0.000 0.991 335 N HN 0.463 nan 8.380 nan 0.000 0.427 336 D N 1.233 121.665 120.400 0.053 0.000 2.084 336 D HA -0.038 4.602 4.640 -0.001 0.000 0.194 336 D C 2.226 178.669 176.300 0.239 0.000 0.990 336 D CA 0.738 54.833 54.000 0.158 0.000 0.826 336 D CB -0.165 40.732 40.800 0.161 0.000 0.971 336 D HN 0.094 nan 8.370 nan 0.000 0.453 337 L N 0.262 121.594 121.223 0.181 0.000 2.042 337 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 337 L C 2.713 179.629 176.870 0.076 0.000 1.076 337 L CA 0.782 55.715 54.840 0.155 0.000 0.749 337 L CB -0.331 41.779 42.059 0.084 0.000 0.893 337 L HN 0.159 nan 8.230 nan 0.000 0.432 338 I N -0.371 120.155 120.570 -0.072 0.000 2.394 338 I HA -0.273 3.897 4.170 -0.001 0.000 0.251 338 I C 2.329 178.455 176.117 0.016 0.000 1.136 338 I CA 1.264 62.517 61.300 -0.077 0.000 1.425 338 I CB 0.062 37.924 38.000 -0.231 0.000 1.079 338 I HN 0.332 nan 8.210 nan 0.000 0.425 339 E N 0.034 120.220 120.200 -0.023 0.000 2.106 339 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 339 E C 1.886 178.322 176.600 -0.273 0.000 0.984 339 E CA 1.234 57.538 56.400 -0.161 0.000 0.806 339 E CB -0.086 29.419 29.700 -0.326 0.000 0.750 339 E HN 0.450 nan 8.360 nan 0.000 0.458 340 F N 0.767 120.774 119.950 0.095 0.000 2.558 340 F HA -0.017 4.509 4.527 -0.001 0.000 0.298 340 F C 2.273 178.199 175.800 0.209 0.000 1.119 340 F CA 0.657 58.738 58.000 0.135 0.000 1.451 340 F CB 0.106 39.159 39.000 0.089 0.000 1.091 340 F HN -0.049 nan 8.300 nan 0.000 0.563 341 E N 0.211 120.546 120.200 0.226 0.000 2.216 341 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 341 E C 1.891 178.541 176.600 0.084 0.000 0.988 341 E CA 1.765 58.255 56.400 0.149 0.000 0.834 341 E CB -0.133 29.604 29.700 0.061 0.000 0.772 341 E HN 0.352 nan 8.360 nan 0.000 0.479 342 T N -5.819 108.782 114.554 0.078 0.000 2.980 342 T HA 0.322 4.672 4.350 -0.001 0.000 0.252 342 T C 1.550 176.305 174.700 0.091 0.000 0.962 342 T CA 0.397 62.533 62.100 0.060 0.000 0.932 342 T CB 0.353 69.134 68.868 -0.145 0.000 1.188 342 T HN 0.263 nan 8.240 nan 0.000 0.500 343 G N 1.697 110.533 108.800 0.060 0.000 2.162 343 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.260 343 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.260 343 G C -0.132 174.724 174.900 -0.074 0.000 0.976 343 G CA 0.397 45.504 45.100 0.011 0.000 0.655 343 G HN 0.674 nan 8.290 nan 0.000 0.533 344 L N 1.857 123.007 121.223 -0.120 0.000 2.334 344 L HA 0.522 4.862 4.340 -0.001 0.000 0.275 344 L C -1.429 175.476 176.870 0.058 0.000 1.036 344 L CA -2.469 52.279 54.840 -0.153 0.000 0.807 344 L CB 1.517 43.248 42.059 -0.548 0.000 1.231 344 L HN -0.064 nan 8.230 nan 0.000 0.438 345 P HA 0.048 nan 4.420 nan 0.000 0.268 345 P C -0.472 177.048 177.300 0.368 0.000 1.205 345 P CA -0.298 62.947 63.100 0.242 0.000 0.771 345 P CB 1.025 32.893 31.700 0.281 0.000 0.858 346 S N 1.817 117.630 115.700 0.189 0.000 2.640 346 S HA 0.195 4.664 4.470 -0.001 0.000 0.262 346 S C 0.461 175.034 174.600 -0.045 0.000 1.232 346 S CA -0.799 57.461 58.200 0.100 0.000 0.988 346 S CB -0.241 62.988 63.200 0.048 0.000 1.034 346 S HN 0.291 nan 8.310 nan 0.000 0.569 347 V N 2.077 121.901 119.914 -0.151 0.000 2.599 347 V HA 0.118 4.238 4.120 -0.001 0.000 0.300 347 V C 0.723 176.497 176.094 -0.534 0.000 1.034 347 V CA 1.092 63.152 62.300 -0.400 0.000 1.115 347 V CB -0.351 31.286 31.823 -0.310 0.000 0.934 347 V HN 1.083 nan 8.190 nan 0.000 0.485 348 D N 4.519 124.322 120.400 -0.995 0.000 2.945 348 D HA -0.255 4.384 4.640 -0.001 0.000 0.225 348 D C 0.084 176.063 176.300 -0.535 0.000 1.158 348 D CA 0.829 54.252 54.000 -0.960 0.000 0.805 348 D CB -0.988 39.491 40.800 -0.535 0.000 1.098 348 D HN 0.631 nan 8.370 nan 0.000 0.426 349 F N -2.358 117.524 119.950 -0.113 0.000 3.091 349 F HA -0.140 4.386 4.527 -0.001 0.000 0.288 349 F C 1.843 177.631 175.800 -0.020 0.000 0.907 349 F CA 1.752 59.730 58.000 -0.037 0.000 1.028 349 F CB -1.870 37.120 39.000 -0.017 0.000 1.022 349 F HN 0.487 nan 8.300 nan 0.000 0.665 350 G N -1.343 107.495 108.800 0.064 0.000 2.232 350 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.226 350 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.226 350 G C 1.231 176.147 174.900 0.027 0.000 0.996 350 G CA 0.185 45.313 45.100 0.047 0.000 0.626 350 G HN 0.485 nan 8.290 nan 0.000 0.509 351 K N 0.351 120.760 120.400 0.015 0.000 2.155 351 K HA 0.223 4.543 4.320 -0.001 0.000 0.203 351 K C 2.408 179.035 176.600 0.045 0.000 1.052 351 K CA 1.318 57.631 56.287 0.043 0.000 0.948 351 K CB -0.020 32.517 32.500 0.061 0.000 0.728 351 K HN 0.328 nan 8.250 nan 0.000 0.448 352 V N 1.694 121.610 119.914 0.004 0.000 2.307 352 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 352 V C 2.306 178.421 176.094 0.035 0.000 1.045 352 V CA 1.744 64.062 62.300 0.031 0.000 1.024 352 V CB -0.353 31.474 31.823 0.007 0.000 0.651 352 V HN 0.371 nan 8.190 nan 0.000 0.449 353 E N 0.312 120.520 120.200 0.013 0.000 2.085 353 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 353 E C 2.246 178.842 176.600 -0.006 0.000 0.994 353 E CA 1.457 57.851 56.400 -0.010 0.000 0.801 353 E CB -0.397 29.294 29.700 -0.015 0.000 0.743 353 E HN 0.590 nan 8.360 nan 0.000 0.453 354 G N -0.333 108.474 108.800 0.012 0.000 2.404 354 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.215 354 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.215 354 G C 1.618 176.537 174.900 0.032 0.000 1.174 354 G CA 1.179 46.281 45.100 0.003 0.000 0.780 354 G HN 0.253 nan 8.290 nan 0.000 0.537 355 T N 1.767 116.371 114.554 0.084 0.000 2.699 355 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 355 T C 2.740 177.545 174.700 0.175 0.000 1.036 355 T CA 1.714 63.913 62.100 0.164 0.000 1.147 355 T CB -0.359 68.610 68.868 0.167 0.000 0.862 355 T HN 0.375 nan 8.240 nan 0.000 0.446 356 A N 0.610 123.509 122.820 0.132 0.000 2.015 356 A HA 0.031 4.350 4.320 -0.001 0.000 0.219 356 A C 2.554 180.181 177.584 0.072 0.000 1.163 356 A CA 0.917 53.041 52.037 0.144 0.000 0.646 356 A CB -0.763 18.263 19.000 0.044 0.000 0.806 356 A HN 0.365 nan 8.150 nan 0.000 0.448 357 V N -0.154 119.780 119.914 0.032 0.000 2.261 357 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 357 V C 2.794 178.958 176.094 0.117 0.000 1.047 357 V CA 2.160 64.471 62.300 0.019 0.000 1.015 357 V CB -1.302 30.511 31.823 -0.017 0.000 0.642 357 V HN 0.588 nan 8.190 nan 0.000 0.446 358 G N -1.249 107.660 108.800 0.182 0.000 2.421 358 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 358 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 358 G C 1.508 176.707 174.900 0.497 0.000 1.143 358 G CA 0.695 46.021 45.100 0.376 0.000 0.784 358 G HN 0.452 nan 8.290 nan 0.000 0.541 359 F N 2.567 122.597 119.950 0.132 0.000 2.134 359 F HA -0.037 4.490 4.527 -0.001 0.000 0.299 359 F C 2.662 178.478 175.800 0.026 0.000 1.097 359 F CA 1.392 59.348 58.000 -0.073 0.000 1.264 359 F CB -0.610 38.245 39.000 -0.242 0.000 1.001 359 F HN 0.150 nan 8.300 nan 0.000 0.479 360 S N 0.640 116.280 115.700 -0.100 0.000 2.348 360 S HA -0.208 4.262 4.470 -0.001 0.000 0.221 360 S C 1.875 176.567 174.600 0.153 0.000 1.033 360 S CA 1.437 59.574 58.200 -0.105 0.000 1.010 360 S CB -1.020 62.118 63.200 -0.104 0.000 0.891 360 S HN 0.535 nan 8.310 nan 0.000 0.442 361 F N 1.771 121.726 119.950 0.008 0.000 2.095 361 F HA -0.075 4.452 4.527 -0.001 0.000 0.298 361 F C 1.375 177.203 175.800 0.047 0.000 1.104 361 F CA 1.199 59.182 58.000 -0.029 0.000 1.232 361 F CB -0.592 38.309 39.000 -0.165 0.000 0.987 361 F HN 0.142 nan 8.300 nan 0.000 0.475 362 F N 0.493 120.391 119.950 -0.085 0.000 2.769 362 F HA 0.093 4.620 4.527 -0.001 0.000 0.304 362 F C 1.923 177.808 175.800 0.141 0.000 1.158 362 F CA 0.660 58.597 58.000 -0.105 0.000 1.398 362 F CB -0.688 38.401 39.000 0.148 0.000 1.094 362 F HN 0.157 nan 8.300 nan 0.000 0.553 363 S N -2.699 113.134 115.700 0.222 0.000 2.730 363 S HA 0.174 4.643 4.470 -0.001 0.000 0.244 363 S C 0.074 174.552 174.600 -0.204 0.000 1.022 363 S CA -0.184 58.064 58.200 0.080 0.000 1.014 363 S CB -0.477 62.708 63.200 -0.025 0.000 0.963 363 S HN 0.383 nan 8.310 nan 0.000 0.540 364 H N 1.443 120.504 119.070 -0.015 0.000 3.038 364 H HA 0.468 5.023 4.556 -0.001 0.000 0.238 364 H C 0.003 175.319 175.328 -0.020 0.000 1.246 364 H CA 0.053 56.096 56.048 -0.009 0.000 0.966 364 H CB 0.639 30.401 29.762 -0.001 0.000 2.394 364 H HN 0.468 nan 8.280 nan 0.000 0.633 365 S N -0.396 115.305 115.700 0.003 0.000 2.720 365 S HA 0.330 4.800 4.470 -0.001 0.000 0.287 365 S C 0.830 175.360 174.600 -0.117 0.000 1.168 365 S CA -0.844 57.325 58.200 -0.051 0.000 0.832 365 S CB 0.846 63.969 63.200 -0.129 0.000 1.166 365 S HN 0.262 nan 8.310 nan 0.000 0.493 366 I N -1.994 118.424 120.570 -0.253 0.000 3.578 366 I HA 0.250 4.420 4.170 -0.001 0.000 0.295 366 I C 0.913 176.859 176.117 -0.285 0.000 1.280 366 I CA 0.411 61.520 61.300 -0.318 0.000 1.347 366 I CB -0.444 37.276 38.000 -0.468 0.000 1.051 366 I HN 0.594 nan 8.210 nan 0.000 0.460 367 Y N 2.340 122.617 120.300 -0.038 0.000 2.510 367 Y HA 0.505 5.055 4.550 -0.001 0.000 0.273 367 Y C 1.488 177.539 175.900 0.251 0.000 1.119 367 Y CA 0.442 58.601 58.100 0.098 0.000 1.286 367 Y CB 0.378 38.887 38.460 0.082 0.000 1.061 367 Y HN 0.373 nan 8.280 nan 0.000 0.542 368 G N -2.098 106.942 108.800 0.399 0.000 2.360 368 G HA2 0.401 4.361 3.960 -0.001 0.000 0.276 368 G HA3 0.401 4.361 3.960 -0.001 0.000 0.276 368 G C 0.158 175.229 174.900 0.284 0.000 1.256 368 G CA -0.122 45.145 45.100 0.279 0.000 0.890 368 G HN 0.559 nan 8.290 nan 0.000 0.486 369 G N -1.028 107.843 108.800 0.118 0.000 2.556 369 G HA2 0.461 4.420 3.960 -0.001 0.000 0.283 369 G HA3 0.461 4.420 3.960 -0.001 0.000 0.283 369 G C 1.460 176.298 174.900 -0.105 0.000 1.177 369 G CA 1.763 46.903 45.100 0.067 0.000 0.978 369 G HN 3.005 nan 8.290 nan 0.000 0.554 370 G N -2.435 106.396 108.800 0.052 0.000 2.356 370 G HA2 0.627 4.586 3.960 -0.001 0.000 0.266 370 G HA3 0.627 4.586 3.960 -0.001 0.000 0.266 370 G C 0.420 175.418 174.900 0.165 0.000 1.312 370 G CA 0.723 45.800 45.100 -0.038 0.000 0.922 370 G HN 2.288 nan 8.290 nan 0.000 0.480 371 G N -0.172 108.700 108.800 0.119 0.000 2.606 371 G HA2 0.504 4.464 3.960 -0.001 0.000 0.252 371 G HA3 0.504 4.464 3.960 -0.001 0.000 0.252 371 G C -0.879 174.252 174.900 0.386 0.000 1.206 371 G CA -0.097 45.129 45.100 0.210 0.000 0.861 371 G HN 0.424 nan 8.290 nan 0.000 0.561 372 P HA -0.110 nan 4.420 nan 0.000 0.216 372 P C 1.932 179.453 177.300 0.370 0.000 1.150 372 P CA 1.720 65.132 63.100 0.520 0.000 0.843 372 P CB 0.119 32.032 31.700 0.354 0.000 0.787 373 G N -0.195 108.730 108.800 0.208 0.000 2.598 373 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.215 373 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.215 373 G C 1.093 175.999 174.900 0.010 0.000 1.131 373 G CA 0.457 45.615 45.100 0.096 0.000 0.785 373 G HN 0.356 nan 8.290 nan 0.000 0.539 374 I N -3.171 117.377 120.570 -0.036 0.000 3.883 374 I HA 0.460 4.630 4.170 -0.001 0.000 0.326 374 I C 0.270 176.177 176.117 -0.350 0.000 1.283 374 I CA -1.770 59.396 61.300 -0.224 0.000 1.161 374 I CB -0.625 37.197 38.000 -0.298 0.000 1.012 374 I HN -0.140 nan 8.210 nan 0.000 0.421 375 F N 2.785 122.634 119.950 -0.169 0.000 2.368 375 F HA 0.494 5.021 4.527 -0.000 0.000 0.308 375 F C 0.701 176.392 175.800 -0.182 0.000 1.198 375 F CA -0.078 57.763 58.000 -0.264 0.000 1.130 375 F CB 0.371 39.084 39.000 -0.480 0.000 1.300 375 F HN 0.324 nan 8.300 nan 0.000 0.537 376 N N -2.165 116.577 118.700 0.069 0.000 3.185 376 N HA 0.316 5.056 4.740 -0.001 0.000 0.238 376 N C 0.006 175.528 175.510 0.019 0.000 1.451 376 N CA -0.505 52.544 53.050 -0.001 0.000 0.888 376 N CB 0.693 39.160 38.487 -0.032 0.000 1.413 376 N HN 0.529 nan 8.380 nan 0.000 0.511 377 G N -0.700 108.085 108.800 -0.024 0.000 2.509 377 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 377 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 377 G C 0.807 175.756 174.900 0.081 0.000 1.124 377 G CA 0.886 45.974 45.100 -0.021 0.000 0.776 377 G HN 0.705 nan 8.290 nan 0.000 0.547 378 N N -0.714 118.054 118.700 0.113 0.000 2.280 378 N HA -0.026 4.714 4.740 -0.001 0.000 0.192 378 N C 0.520 176.069 175.510 0.065 0.000 1.109 378 N CA -0.351 52.805 53.050 0.176 0.000 0.855 378 N CB -0.113 38.451 38.487 0.127 0.000 0.974 378 N HN 0.251 nan 8.380 nan 0.000 0.482 379 H N 0.541 119.601 119.070 -0.016 0.000 2.732 379 H HA -0.003 4.552 4.556 -0.001 0.000 0.351 379 H C 1.271 176.579 175.328 -0.034 0.000 1.090 379 H CA 0.003 56.031 56.048 -0.035 0.000 1.431 379 H CB 0.920 30.701 29.762 0.033 0.000 1.447 379 H HN 0.099 nan 8.280 nan 0.000 0.582 380 I N 5.179 125.754 120.570 0.009 0.000 2.335 380 I HA -0.245 3.925 4.170 -0.001 0.000 0.251 380 I C 1.942 178.219 176.117 0.267 0.000 1.129 380 I CA 1.100 62.438 61.300 0.063 0.000 1.402 380 I CB -0.258 37.726 38.000 -0.027 0.000 1.069 380 I HN 0.479 nan 8.210 nan 0.000 0.424 381 V N 0.108 120.297 119.914 0.459 0.000 2.667 381 V HA -0.131 3.988 4.120 -0.001 0.000 0.252 381 V C 1.742 178.043 176.094 0.346 0.000 1.065 381 V CA 1.950 64.486 62.300 0.394 0.000 1.083 381 V CB -1.203 30.811 31.823 0.319 0.000 0.692 381 V HN 0.682 nan 8.190 nan 0.000 0.468 382 T N -1.772 112.885 114.554 0.170 0.000 3.252 382 T HA 0.170 4.520 4.350 -0.001 0.000 0.286 382 T C 1.251 175.921 174.700 -0.049 0.000 1.013 382 T CA -0.322 61.787 62.100 0.015 0.000 0.914 382 T CB -0.095 68.645 68.868 -0.214 0.000 1.131 382 T HN 0.614 nan 8.240 nan 0.000 0.529 383 R N 0.095 120.462 120.500 -0.221 0.000 2.297 383 R HA 0.180 4.520 4.340 -0.001 0.000 0.197 383 R C 1.423 177.584 176.300 -0.231 0.000 0.943 383 R CA 0.185 56.178 56.100 -0.177 0.000 1.038 383 R CB -0.597 29.648 30.300 -0.092 0.000 0.957 383 R HN 0.420 nan 8.270 nan 0.000 0.484 384 H N 0.662 119.791 119.070 0.099 0.000 2.372 384 H HA 0.056 4.612 4.556 -0.001 0.000 0.301 384 H C 0.630 176.005 175.328 0.078 0.000 1.065 384 H CA 0.881 56.983 56.048 0.090 0.000 1.364 384 H CB -0.061 29.749 29.762 0.081 0.000 1.406 384 H HN 0.137 nan 8.280 nan 0.000 0.521 385 S N 1.636 117.431 115.700 0.159 0.000 2.548 385 S HA 0.062 4.531 4.470 -0.001 0.000 0.277 385 S C 0.559 175.233 174.600 0.123 0.000 1.315 385 S CA -0.690 57.595 58.200 0.142 0.000 1.050 385 S CB 0.531 63.814 63.200 0.138 0.000 0.918 385 S HN 0.070 nan 8.310 nan 0.000 0.497 386 K N 3.645 124.161 120.400 0.195 0.000 2.751 386 K HA 0.268 4.588 4.320 -0.001 0.000 0.252 386 K C 1.122 177.769 176.600 0.078 0.000 1.277 386 K CA 0.483 56.865 56.287 0.159 0.000 1.226 386 K CB -0.434 32.217 32.500 0.251 0.000 1.658 386 K HN 1.006 nan 8.250 nan 0.000 0.303 387 G N 0.256 109.022 108.800 -0.056 0.000 2.201 387 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.212 387 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.212 387 G C 0.509 175.210 174.900 -0.332 0.000 0.994 387 G CA -0.504 44.442 45.100 -0.257 0.000 0.644 387 G HN 0.399 nan 8.290 nan 0.000 0.508 388 F N 1.035 120.947 119.950 -0.063 0.000 2.765 388 F HA 0.591 5.117 4.527 -0.001 0.000 0.302 388 F C 2.301 178.051 175.800 -0.083 0.000 1.111 388 F CA 1.065 59.012 58.000 -0.087 0.000 1.359 388 F CB 0.385 39.309 39.000 -0.127 0.000 1.097 388 F HN 0.345 nan 8.300 nan 0.000 0.577 389 A N -0.066 122.792 122.820 0.063 0.000 1.969 389 A HA 0.154 4.474 4.320 -0.001 0.000 0.205 389 A C 1.997 179.547 177.584 -0.057 0.000 1.364 389 A CA 0.236 52.278 52.037 0.007 0.000 0.756 389 A CB -0.405 18.599 19.000 0.007 0.000 0.988 389 A HN 0.090 nan 8.150 nan 0.000 0.490 390 I N 0.716 121.230 120.570 -0.094 0.000 2.335 390 I HA -0.128 4.041 4.170 -0.001 0.000 0.251 390 I C -0.808 175.256 176.117 -0.089 0.000 1.129 390 I CA 1.449 62.674 61.300 -0.124 0.000 1.402 390 I CB -1.901 36.026 38.000 -0.122 0.000 1.069 390 I HN 0.152 nan 8.210 nan 0.000 0.424 391 P HA -0.052 nan 4.420 nan 0.000 0.220 391 P C 1.954 179.229 177.300 -0.042 0.000 1.148 391 P CA 1.133 64.196 63.100 -0.060 0.000 0.803 391 P CB -0.000 31.658 31.700 -0.069 0.000 0.782 392 C N -1.563 117.715 119.300 -0.037 0.000 2.440 392 C HA -0.056 4.403 4.460 -0.001 0.000 0.278 392 C C 2.664 177.658 174.990 0.007 0.000 1.295 392 C CA 0.565 59.572 59.018 -0.019 0.000 1.738 392 C CB -1.435 26.296 27.740 -0.014 0.000 1.987 392 C HN 0.115 nan 8.230 nan 0.000 0.492 393 V N 1.772 121.685 119.914 -0.002 0.000 2.343 393 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 393 V C 2.762 178.868 176.094 0.020 0.000 1.051 393 V CA 2.261 64.574 62.300 0.022 0.000 1.036 393 V CB -1.385 30.385 31.823 -0.088 0.000 0.654 393 V HN 0.586 nan 8.190 nan 0.000 0.451 394 A N 0.158 122.972 122.820 -0.010 0.000 1.902 394 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 394 A C 2.448 180.037 177.584 0.009 0.000 1.181 394 A CA 2.235 54.270 52.037 -0.003 0.000 0.623 394 A CB -0.844 18.145 19.000 -0.019 0.000 0.818 394 A HN 0.583 nan 8.150 nan 0.000 0.443 395 A N -0.126 122.696 122.820 0.003 0.000 1.877 395 A HA 0.139 4.458 4.320 -0.001 0.000 0.216 395 A C 2.538 180.132 177.584 0.016 0.000 1.186 395 A CA 2.238 54.278 52.037 0.005 0.000 0.620 395 A CB -1.122 17.874 19.000 -0.007 0.000 0.822 395 A HN 1.108 nan 8.150 nan 0.000 0.443 396 A N -0.989 121.848 122.820 0.029 0.000 1.883 396 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 396 A C 2.177 179.789 177.584 0.047 0.000 1.186 396 A CA 2.136 54.199 52.037 0.043 0.000 0.624 396 A CB -0.489 18.554 19.000 0.072 0.000 0.822 396 A HN 0.422 nan 8.150 nan 0.000 0.444 397 M N -0.580 119.052 119.600 0.053 0.000 2.229 397 M HA -0.043 4.436 4.480 -0.001 0.000 0.264 397 M C 2.467 178.790 176.300 0.038 0.000 1.063 397 M CA 1.266 56.598 55.300 0.053 0.000 1.114 397 M CB -1.476 31.159 32.600 0.057 0.000 1.387 397 M HN 0.504 nan 8.290 nan 0.000 0.420 398 A N 0.058 122.897 122.820 0.031 0.000 1.940 398 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 398 A C 2.133 179.731 177.584 0.023 0.000 1.176 398 A CA 1.340 53.392 52.037 0.026 0.000 0.631 398 A CB -0.821 18.192 19.000 0.022 0.000 0.814 398 A HN 0.501 nan 8.150 nan 0.000 0.446 399 L N -0.233 121.002 121.223 0.021 0.000 2.591 399 L HA 0.070 4.409 4.340 -0.001 0.000 0.228 399 L C 0.607 177.488 176.870 0.019 0.000 1.133 399 L CA -0.178 54.672 54.840 0.016 0.000 0.880 399 L CB -0.068 41.997 42.059 0.010 0.000 1.033 399 L HN 0.368 nan 8.230 nan 0.000 0.450 400 D N 0.645 121.060 120.400 0.026 0.000 2.351 400 D HA 0.115 4.755 4.640 -0.001 0.000 0.251 400 D C 0.558 176.870 176.300 0.020 0.000 1.137 400 D CA 0.147 54.163 54.000 0.026 0.000 0.879 400 D CB 2.085 42.906 40.800 0.035 0.000 1.181 400 D HN 0.118 nan 8.370 nan 0.000 0.448 401 A N 2.501 125.331 122.820 0.016 0.000 2.275 401 A HA 0.395 4.714 4.320 -0.001 0.000 0.212 401 A C 1.149 178.739 177.584 0.009 0.000 1.201 401 A CA 0.553 52.597 52.037 0.012 0.000 0.843 401 A CB 0.293 19.299 19.000 0.009 0.000 0.873 401 A HN 0.750 nan 8.150 nan 0.000 0.492 402 G N -1.018 107.788 108.800 0.010 0.000 2.263 402 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.207 402 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.207 402 G C 0.509 175.409 174.900 0.001 0.000 1.072 402 G CA 0.603 45.705 45.100 0.004 0.000 0.800 402 G HN 0.899 nan 8.290 nan 0.000 0.491 403 T N -2.618 111.941 114.554 0.009 0.000 3.086 403 T HA 0.320 4.670 4.350 -0.001 0.000 0.250 403 T C 0.611 175.317 174.700 0.009 0.000 1.074 403 T CA 0.271 62.376 62.100 0.008 0.000 0.988 403 T CB 0.428 69.305 68.868 0.015 0.000 0.988 403 T HN 0.213 nan 8.240 nan 0.000 0.530 404 Q N 0.801 120.608 119.800 0.012 0.000 2.271 404 Q HA 0.397 4.736 4.340 -0.001 0.000 0.258 404 Q C 0.771 176.756 176.000 -0.025 0.000 0.936 404 Q CA -0.337 55.480 55.803 0.022 0.000 0.909 404 Q CB 2.093 30.864 28.738 0.055 0.000 1.253 404 Q HN 0.346 nan 8.270 nan 0.000 0.440 405 M N 2.091 121.660 119.600 -0.052 0.000 2.156 405 M HA 0.019 4.499 4.480 -0.001 0.000 0.264 405 M C -0.252 175.788 176.300 -0.434 0.000 1.067 405 M CA 1.501 56.653 55.300 -0.247 0.000 1.131 405 M CB 0.337 32.744 32.600 -0.323 0.000 1.368 405 M HN 0.444 nan 8.290 nan 0.000 0.416 406 F N 1.993 121.941 119.950 -0.002 0.000 2.573 406 F HA 0.241 4.767 4.527 -0.001 0.000 0.349 406 F C 0.790 176.591 175.800 0.001 0.000 1.213 406 F CA -0.706 57.291 58.000 -0.006 0.000 1.300 406 F CB -0.399 38.589 39.000 -0.019 0.000 1.661 406 F HN 0.105 nan 8.300 nan 0.000 0.616 407 S N 0.446 116.172 115.700 0.043 0.000 2.681 407 S HA 0.414 4.883 4.470 -0.001 0.000 0.270 407 S C -1.868 172.766 174.600 0.057 0.000 1.209 407 S CA -1.321 56.907 58.200 0.046 0.000 0.988 407 S CB 1.395 64.599 63.200 0.007 0.000 1.006 407 S HN 0.095 nan 8.310 nan 0.000 0.558 408 P HA -0.020 nan 4.420 nan 0.000 0.218 408 P C 0.879 178.212 177.300 0.054 0.000 1.149 408 P CA 1.078 64.217 63.100 0.064 0.000 0.817 408 P CB -0.039 31.695 31.700 0.057 0.000 0.785 409 E N -0.227 119.992 120.200 0.032 0.000 2.110 409 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 409 E C 2.126 178.735 176.600 0.016 0.000 0.988 409 E CA 1.498 57.910 56.400 0.020 0.000 0.804 409 E CB -1.105 28.599 29.700 0.005 0.000 0.745 409 E HN 0.164 nan 8.360 nan 0.000 0.458 410 A N 0.264 123.087 122.820 0.005 0.000 1.897 410 A HA -0.123 4.197 4.320 -0.001 0.000 0.215 410 A C 2.337 179.956 177.584 0.058 0.000 1.181 410 A CA 2.016 54.052 52.037 -0.002 0.000 0.620 410 A CB -0.710 18.243 19.000 -0.078 0.000 0.821 410 A HN 0.384 nan 8.150 nan 0.000 0.443 411 T N -5.094 109.517 114.554 0.096 0.000 3.022 411 T HA 0.221 4.571 4.350 -0.001 0.000 0.250 411 T C 0.858 175.652 174.700 0.157 0.000 1.060 411 T CA 0.956 63.137 62.100 0.134 0.000 1.013 411 T CB 0.263 69.211 68.868 0.134 0.000 0.982 411 T HN 0.162 nan 8.240 nan 0.000 0.508 412 S N 0.181 115.957 115.700 0.126 0.000 3.021 412 S HA 0.417 4.886 4.470 -0.001 0.000 0.252 412 S C 1.721 176.345 174.600 0.040 0.000 0.996 412 S CA -0.235 58.036 58.200 0.118 0.000 1.084 412 S CB 0.519 63.853 63.200 0.223 0.000 1.021 412 S HN 0.575 nan 8.310 nan 0.000 0.566 413 G N 1.905 110.728 108.800 0.039 0.000 2.408 413 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.217 413 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.217 413 G C 1.309 176.224 174.900 0.024 0.000 1.150 413 G CA 0.768 45.886 45.100 0.030 0.000 0.776 413 G HN 0.463 nan 8.290 nan 0.000 0.542 414 L N 0.720 121.951 121.223 0.013 0.000 2.072 414 L HA 0.106 4.446 4.340 -0.001 0.000 0.205 414 L C 2.496 179.392 176.870 0.043 0.000 1.079 414 L CA 1.170 56.021 54.840 0.019 0.000 0.752 414 L CB -0.281 41.783 42.059 0.008 0.000 0.906 414 L HN 0.074 nan 8.230 nan 0.000 0.436 415 I N 0.121 120.675 120.570 -0.026 0.000 2.286 415 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 415 I C 2.492 178.678 176.117 0.115 0.000 1.115 415 I CA 1.398 62.687 61.300 -0.018 0.000 1.392 415 I CB -1.226 36.494 38.000 -0.467 0.000 1.065 415 I HN 0.472 nan 8.210 nan 0.000 0.418 416 K N 1.220 121.656 120.400 0.060 0.000 2.002 416 K HA -0.249 4.070 4.320 -0.001 0.000 0.209 416 K C 2.084 178.747 176.600 0.105 0.000 1.048 416 K CA 1.845 58.184 56.287 0.086 0.000 0.930 416 K CB -0.112 32.424 32.500 0.059 0.000 0.714 416 K HN 0.285 nan 8.250 nan 0.000 0.438 417 E N -0.014 120.234 120.200 0.080 0.000 2.058 417 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 417 E C 1.902 178.540 176.600 0.063 0.000 0.997 417 E CA 1.606 58.041 56.400 0.059 0.000 0.801 417 E CB 0.160 29.883 29.700 0.037 0.000 0.746 417 E HN 0.167 nan 8.360 nan 0.000 0.450 418 V N -0.105 119.864 119.914 0.091 0.000 2.302 418 V HA -0.153 3.966 4.120 -0.001 0.000 0.243 418 V C 1.941 178.051 176.094 0.025 0.000 1.036 418 V CA 1.467 63.785 62.300 0.030 0.000 1.020 418 V CB -0.507 31.315 31.823 -0.002 0.000 0.657 418 V HN 0.254 nan 8.190 nan 0.000 0.453 419 F N 1.356 121.347 119.950 0.069 0.000 2.325 419 F HA -0.085 4.442 4.527 -0.001 0.000 0.299 419 F C 2.673 178.585 175.800 0.187 0.000 1.090 419 F CA 1.240 59.350 58.000 0.184 0.000 1.392 419 F CB -0.635 38.436 39.000 0.119 0.000 1.053 419 F HN 0.247 nan 8.300 nan 0.000 0.521 420 S N -0.781 115.067 115.700 0.246 0.000 2.515 420 S HA -0.145 4.325 4.470 -0.001 0.000 0.231 420 S C 1.727 176.377 174.600 0.083 0.000 0.987 420 S CA 0.479 58.776 58.200 0.162 0.000 0.936 420 S CB -0.357 62.914 63.200 0.117 0.000 0.766 420 S HN 0.336 nan 8.310 nan 0.000 0.528 421 Q N 0.967 120.790 119.800 0.038 0.000 2.291 421 Q HA 0.135 4.475 4.340 -0.001 0.000 0.205 421 Q C 0.370 176.315 176.000 -0.090 0.000 0.970 421 Q CA 0.501 56.286 55.803 -0.029 0.000 0.876 421 Q CB -0.501 28.205 28.738 -0.054 0.000 0.935 421 Q HN 0.499 nan 8.270 nan 0.000 0.455 422 V N 3.206 123.035 119.914 -0.141 0.000 2.389 422 V HA 0.002 4.122 4.120 -0.001 0.000 0.264 422 V C 0.910 176.834 176.094 -0.284 0.000 1.049 422 V CA -0.213 61.869 62.300 -0.364 0.000 0.932 422 V CB 1.166 32.461 31.823 -0.880 0.000 1.011 422 V HN 0.106 nan 8.190 nan 0.000 0.475 423 D N 3.182 123.425 120.400 -0.260 0.000 2.123 423 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 423 D C 1.800 177.983 176.300 -0.195 0.000 0.992 423 D CA 1.544 55.458 54.000 -0.145 0.000 0.833 423 D CB 0.297 41.031 40.800 -0.110 0.000 0.954 423 D HN 0.744 nan 8.370 nan 0.000 0.455 424 E N -0.556 119.350 120.200 -0.491 0.000 2.274 424 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 424 E C 1.726 178.377 176.600 0.086 0.000 0.996 424 E CA 0.283 56.463 56.400 -0.367 0.000 0.840 424 E CB -0.006 29.393 29.700 -0.502 0.000 0.772 424 E HN 0.226 nan 8.360 nan 0.000 0.491 425 F N 0.695 120.624 119.950 -0.034 0.000 2.234 425 F HA 0.066 4.593 4.527 -0.001 0.000 0.296 425 F C 2.341 178.176 175.800 0.058 0.000 1.089 425 F CA 0.706 58.726 58.000 0.033 0.000 1.343 425 F CB -0.552 38.496 39.000 0.080 0.000 1.040 425 F HN -0.078 nan 8.300 nan 0.000 0.498 426 R N 0.513 121.158 120.500 0.242 0.000 2.119 426 R HA -0.024 4.316 4.340 -0.001 0.000 0.222 426 R C 0.036 176.433 176.300 0.162 0.000 1.088 426 R CA 1.087 57.295 56.100 0.180 0.000 0.984 426 R CB 0.066 30.445 30.300 0.131 0.000 0.884 426 R HN 0.205 nan 8.270 nan 0.000 0.447 427 E N 0.086 120.409 120.200 0.205 0.000 4.052 427 E HA 0.142 4.492 4.350 -0.001 0.000 0.219 427 E C -2.160 174.597 176.600 0.263 0.000 1.166 427 E CA -1.500 55.020 56.400 0.200 0.000 1.338 427 E CB 1.716 31.531 29.700 0.192 0.000 1.212 427 E HN 0.296 nan 8.360 nan 0.000 0.432 428 P HA -0.161 nan 4.420 nan 0.000 0.221 428 P C 1.490 178.885 177.300 0.158 0.000 1.150 428 P CA 0.525 63.759 63.100 0.223 0.000 0.800 428 P CB 0.461 32.250 31.700 0.147 0.000 0.787 429 L N 0.776 122.053 121.223 0.089 0.000 2.083 429 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 429 L C 2.637 179.501 176.870 -0.010 0.000 1.083 429 L CA 1.978 56.839 54.840 0.035 0.000 0.752 429 L CB -1.137 40.938 42.059 0.026 0.000 0.899 429 L HN -0.166 nan 8.230 nan 0.000 0.433 430 K N -1.505 118.858 120.400 -0.061 0.000 2.002 430 K HA -0.244 4.076 4.320 -0.001 0.000 0.209 430 K C 2.135 178.559 176.600 -0.292 0.000 1.048 430 K CA 2.154 58.303 56.287 -0.230 0.000 0.930 430 K CB -0.484 31.780 32.500 -0.394 0.000 0.714 430 K HN 0.354 nan 8.250 nan 0.000 0.438 431 Y N 0.488 120.784 120.300 -0.006 0.000 2.314 431 Y HA -0.123 4.427 4.550 -0.001 0.000 0.293 431 Y C 2.217 178.109 175.900 -0.013 0.000 1.129 431 Y CA 0.740 58.833 58.100 -0.011 0.000 1.201 431 Y CB -0.151 38.304 38.460 -0.009 0.000 0.999 431 Y HN -0.111 nan 8.280 nan 0.000 0.541 432 V N -1.398 118.588 119.914 0.119 0.000 2.453 432 V HA -0.202 3.918 4.120 -0.001 0.000 0.247 432 V C 2.164 178.266 176.094 0.014 0.000 1.048 432 V CA 1.212 63.547 62.300 0.060 0.000 1.049 432 V CB -0.680 31.170 31.823 0.045 0.000 0.672 432 V HN 0.205 nan 8.190 nan 0.000 0.457 433 V N 0.182 120.090 119.914 -0.011 0.000 2.295 433 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 433 V C 2.428 178.496 176.094 -0.043 0.000 1.049 433 V CA 2.173 64.451 62.300 -0.037 0.000 1.024 433 V CB -0.653 31.136 31.823 -0.057 0.000 0.648 433 V HN 0.614 nan 8.190 nan 0.000 0.447 434 E N 0.418 120.584 120.200 -0.056 0.000 2.085 434 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 434 E C 2.285 178.876 176.600 -0.013 0.000 0.994 434 E CA 1.447 57.819 56.400 -0.047 0.000 0.801 434 E CB -0.383 29.277 29.700 -0.066 0.000 0.743 434 E HN 0.608 nan 8.360 nan 0.000 0.453 435 A N 1.338 124.166 122.820 0.013 0.000 1.930 435 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 435 A C 2.372 179.956 177.584 0.002 0.000 1.175 435 A CA 1.492 53.539 52.037 0.017 0.000 0.627 435 A CB -0.536 18.483 19.000 0.032 0.000 0.815 435 A HN 0.289 nan 8.150 nan 0.000 0.443 436 A N -0.027 122.790 122.820 -0.004 0.000 1.902 436 A HA 0.166 4.486 4.320 -0.001 0.000 0.217 436 A C 2.491 180.068 177.584 -0.012 0.000 1.181 436 A CA 2.011 54.043 52.037 -0.008 0.000 0.623 436 A CB -0.969 18.024 19.000 -0.012 0.000 0.818 436 A HN 1.016 nan 8.150 nan 0.000 0.443 437 A N -0.100 122.706 122.820 -0.022 0.000 1.933 437 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 437 A C 1.884 179.457 177.584 -0.019 0.000 1.175 437 A CA 1.607 53.627 52.037 -0.028 0.000 0.628 437 A CB -0.529 18.446 19.000 -0.042 0.000 0.814 437 A HN 0.642 nan 8.150 nan 0.000 0.444 438 E N -0.215 119.977 120.200 -0.014 0.000 2.110 438 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 438 E C 1.662 178.259 176.600 -0.006 0.000 0.988 438 E CA 1.467 57.862 56.400 -0.009 0.000 0.804 438 E CB -0.337 29.361 29.700 -0.004 0.000 0.745 438 E HN 0.926 nan 8.360 nan 0.000 0.458 439 I N -0.934 119.633 120.570 -0.004 0.000 3.875 439 I HA 0.100 4.269 4.170 -0.001 0.000 0.329 439 I C 1.938 178.055 176.117 0.001 0.000 1.295 439 I CA -0.142 61.157 61.300 -0.001 0.000 1.129 439 I CB 0.022 38.021 38.000 -0.000 0.000 1.008 439 I HN -0.107 nan 8.210 nan 0.000 0.413 440 K N 1.818 122.218 120.400 -0.000 0.000 2.152 440 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 440 K C 0.880 177.484 176.600 0.006 0.000 1.048 440 K CA 2.308 58.597 56.287 0.004 0.000 0.933 440 K CB -0.638 31.861 32.500 -0.002 0.000 0.721 440 K HN 0.492 nan 8.250 nan 0.000 0.447 441 N N 0.586 119.288 118.700 0.003 0.000 2.398 441 N HA -0.003 4.737 4.740 -0.001 0.000 0.188 441 N C 0.366 175.878 175.510 0.004 0.000 1.122 441 N CA 0.242 53.294 53.050 0.004 0.000 0.866 441 N CB 0.441 38.928 38.487 0.001 0.000 0.970 441 N HN 0.405 nan 8.380 nan 0.000 0.462 442 E N 0.046 120.248 120.200 0.004 0.000 2.472 442 E HA 0.072 4.422 4.350 -0.001 0.000 0.196 442 E C 0.264 176.867 176.600 0.004 0.000 1.033 442 E CA 0.050 56.452 56.400 0.003 0.000 0.886 442 E CB 0.709 30.410 29.700 0.001 0.000 0.944 442 E HN 0.238 nan 8.360 nan 0.000 0.492 443 I N 0.000 120.575 120.570 0.009 0.000 2.984 443 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 443 I CA 0.000 61.307 61.300 0.013 0.000 1.566 443 I CB 0.000 38.017 38.000 0.028 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494