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 3m2r_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 0.000 177.513 177.584 -0.119 0.000 1.274 2 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 K N 0.159 120.399 120.400 -0.265 0.000 2.167 3 K HA 0.121 4.440 4.320 -0.001 0.000 0.203 3 K C -0.579 175.660 176.600 -0.602 0.000 1.052 3 K CA 1.309 57.283 56.287 -0.522 0.000 0.956 3 K CB -0.047 31.906 32.500 -0.912 0.000 0.735 3 K HN 0.560 nan 8.250 nan 0.000 0.451 4 F N 0.395 120.381 119.950 0.060 0.000 2.546 4 F HA 0.243 4.769 4.527 -0.001 0.000 0.320 4 F C 1.005 176.841 175.800 0.061 0.000 1.076 4 F CA -1.108 56.932 58.000 0.066 0.000 0.928 4 F CB 1.353 40.404 39.000 0.086 0.000 1.189 4 F HN -0.257 nan 8.300 nan 0.000 0.465 5 E N 0.308 120.653 120.200 0.242 0.000 2.474 5 E HA 0.032 4.381 4.350 -0.001 0.000 0.194 5 E C -0.537 176.154 176.600 0.153 0.000 1.041 5 E CA 0.233 56.724 56.400 0.151 0.000 0.874 5 E CB -0.348 29.421 29.700 0.115 0.000 0.914 5 E HN 0.706 nan 8.360 nan 0.000 0.498 6 D N 1.239 121.752 120.400 0.189 0.000 2.414 6 D HA 0.089 4.729 4.640 -0.001 0.000 0.242 6 D C 0.088 176.476 176.300 0.147 0.000 1.129 6 D CA 0.668 54.766 54.000 0.165 0.000 0.885 6 D CB 0.880 41.784 40.800 0.174 0.000 1.198 6 D HN -0.226 nan 8.370 nan 0.000 0.437 7 K N 0.595 121.074 120.400 0.132 0.000 2.385 7 K HA 0.691 5.010 4.320 -0.001 0.000 0.248 7 K C -1.070 175.596 176.600 0.110 0.000 0.955 7 K CA -1.108 55.241 56.287 0.104 0.000 0.816 7 K CB 2.305 34.853 32.500 0.081 0.000 1.250 7 K HN 0.316 nan 8.250 nan 0.000 0.434 8 V N -1.875 118.079 119.914 0.066 0.000 3.040 8 V HA 0.516 4.635 4.120 -0.001 0.000 0.312 8 V C -1.155 174.951 176.094 0.020 0.000 1.115 8 V CA -1.078 61.243 62.300 0.036 0.000 0.998 8 V CB 2.107 33.882 31.823 -0.080 0.000 1.042 8 V HN 0.573 nan 8.190 nan 0.000 0.433 9 D N 2.490 122.919 120.400 0.048 0.000 2.177 9 D HA 0.689 5.328 4.640 -0.001 0.000 0.247 9 D C -0.494 175.839 176.300 0.054 0.000 1.063 9 D CA 0.072 54.092 54.000 0.034 0.000 0.867 9 D CB 1.949 42.821 40.800 0.121 0.000 1.168 9 D HN 0.592 nan 8.370 nan 0.000 0.445 10 L N 2.138 123.306 121.223 -0.091 0.000 2.334 10 L HA 0.474 4.813 4.340 -0.001 0.000 0.276 10 L C -0.783 175.952 176.870 -0.225 0.000 1.014 10 L CA -0.886 53.926 54.840 -0.046 0.000 0.815 10 L CB 0.926 42.943 42.059 -0.069 0.000 1.268 10 L HN 0.289 nan 8.230 nan 0.000 0.428 11 Y N -0.483 119.747 120.300 -0.117 0.000 2.602 11 Y HA 0.339 4.889 4.550 -0.001 0.000 0.342 11 Y C -0.074 175.743 175.900 -0.138 0.000 1.029 11 Y CA -1.142 56.870 58.100 -0.147 0.000 1.080 11 Y CB 1.493 39.835 38.460 -0.196 0.000 1.284 11 Y HN 0.634 nan 8.280 nan 0.000 0.485 12 D N -1.367 119.026 120.400 -0.011 0.000 2.466 12 D HA 0.104 4.743 4.640 -0.001 0.000 0.262 12 D C 0.272 176.555 176.300 -0.029 0.000 1.177 12 D CA -0.518 53.459 54.000 -0.039 0.000 1.035 12 D CB 0.377 41.138 40.800 -0.065 0.000 1.105 12 D HN 0.563 nan 8.370 nan 0.000 0.551 13 D N -1.467 118.931 120.400 -0.002 0.000 2.371 13 D HA -0.097 4.543 4.640 -0.001 0.000 0.234 13 D C 0.646 177.005 176.300 0.099 0.000 1.049 13 D CA 0.139 54.171 54.000 0.054 0.000 0.907 13 D CB -0.052 40.785 40.800 0.062 0.000 0.891 13 D HN 0.162 nan 8.370 nan 0.000 0.531 14 R N -0.413 120.089 120.500 0.004 0.000 2.432 14 R HA 0.327 4.666 4.340 -0.001 0.000 0.260 14 R C 1.353 177.470 176.300 -0.305 0.000 0.935 14 R CA 0.386 56.501 56.100 0.025 0.000 1.080 14 R CB 0.071 30.384 30.300 0.021 0.000 1.155 14 R HN 0.292 nan 8.270 nan 0.000 0.531 15 G N 1.798 110.155 108.800 -0.739 0.000 2.143 15 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.248 15 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.248 15 G C -0.220 174.466 174.900 -0.357 0.000 0.991 15 G CA -0.177 44.146 45.100 -1.295 0.000 0.689 15 G HN 0.265 nan 8.290 nan 0.000 0.522 16 N N -0.070 118.553 118.700 -0.129 0.000 2.473 16 N HA 0.490 5.229 4.740 -0.001 0.000 0.291 16 N C 0.257 175.721 175.510 -0.078 0.000 1.083 16 N CA -0.661 52.367 53.050 -0.035 0.000 0.951 16 N CB 1.861 40.304 38.487 -0.074 0.000 1.164 16 N HN 0.273 nan 8.380 nan 0.000 0.480 17 L N 2.179 123.235 121.223 -0.279 0.000 2.525 17 L HA -0.021 4.318 4.340 -0.001 0.000 0.278 17 L C 0.713 177.339 176.870 -0.408 0.000 1.218 17 L CA 0.511 54.903 54.840 -0.746 0.000 0.878 17 L CB 0.618 42.339 42.059 -0.564 0.000 1.127 17 L HN 0.397 nan 8.230 nan 0.000 0.492 18 V N 2.201 121.872 119.914 -0.405 0.000 2.806 18 V HA 0.319 4.439 4.120 -0.001 0.000 0.239 18 V C -0.002 175.967 176.094 -0.209 0.000 1.113 18 V CA 0.478 62.636 62.300 -0.238 0.000 1.137 18 V CB 0.154 31.870 31.823 -0.178 0.000 0.865 18 V HN 0.848 nan 8.190 nan 0.000 0.482 19 E N 0.405 120.466 120.200 -0.232 0.000 2.321 19 E HA 0.349 4.699 4.350 -0.001 0.000 0.281 19 E C -0.870 175.635 176.600 -0.159 0.000 0.910 19 E CA -0.514 55.791 56.400 -0.157 0.000 0.770 19 E CB 1.592 31.229 29.700 -0.106 0.000 1.225 19 E HN 0.580 nan 8.360 nan 0.000 0.417 20 E N 3.391 123.522 120.200 -0.116 0.000 2.250 20 E HA 0.341 4.690 4.350 -0.001 0.000 0.269 20 E C -0.569 176.010 176.600 -0.036 0.000 1.018 20 E CA -0.693 55.659 56.400 -0.080 0.000 0.873 20 E CB 1.064 30.727 29.700 -0.062 0.000 1.134 20 E HN 0.552 nan 8.360 nan 0.000 0.403 21 Q N -0.442 119.354 119.800 -0.006 0.000 2.463 21 Q HA -0.140 4.200 4.340 -0.001 0.000 0.299 21 Q C -0.976 175.032 176.000 0.014 0.000 1.353 21 Q CA 0.326 56.138 55.803 0.016 0.000 0.828 21 Q CB -1.297 27.451 28.738 0.016 0.000 1.157 21 Q HN 0.448 nan 8.270 nan 0.000 0.436 22 V N 1.375 121.294 119.914 0.007 0.000 2.488 22 V HA 0.210 4.329 4.120 -0.001 0.000 0.277 22 V C -1.702 174.413 176.094 0.034 0.000 1.046 22 V CA -1.267 61.038 62.300 0.009 0.000 0.986 22 V CB 0.925 32.743 31.823 -0.008 0.000 0.989 22 V HN 0.144 nan 8.190 nan 0.000 0.475 23 P HA -0.004 nan 4.420 nan 0.000 0.265 23 P C 0.698 178.049 177.300 0.085 0.000 1.187 23 P CA -0.129 63.013 63.100 0.071 0.000 0.766 23 P CB 0.598 32.337 31.700 0.064 0.000 0.820 24 L N 4.302 125.600 121.223 0.125 0.000 2.013 24 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 24 L C 1.789 178.743 176.870 0.140 0.000 1.073 24 L CA 2.049 56.971 54.840 0.136 0.000 0.753 24 L CB -1.131 41.034 42.059 0.177 0.000 0.890 24 L HN 0.389 nan 8.230 nan 0.000 0.432 25 E N -0.626 119.680 120.200 0.177 0.000 2.338 25 E HA -0.129 4.220 4.350 -0.001 0.000 0.197 25 E C 2.073 178.716 176.600 0.072 0.000 1.007 25 E CA 0.676 57.167 56.400 0.151 0.000 0.849 25 E CB -0.264 29.531 29.700 0.158 0.000 0.774 25 E HN 0.667 nan 8.360 nan 0.000 0.506 26 A N 0.596 123.448 122.820 0.054 0.000 2.125 26 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 26 A C 1.883 179.474 177.584 0.010 0.000 1.156 26 A CA 0.842 52.893 52.037 0.023 0.000 0.671 26 A CB -0.225 18.786 19.000 0.018 0.000 0.794 26 A HN 0.191 nan 8.150 nan 0.000 0.459 27 L N -0.595 120.639 121.223 0.019 0.000 2.607 27 L HA 0.109 4.448 4.340 -0.001 0.000 0.228 27 L C 1.181 178.041 176.870 -0.017 0.000 1.123 27 L CA -0.148 54.693 54.840 0.002 0.000 0.890 27 L CB 0.095 42.159 42.059 0.008 0.000 1.103 27 L HN 0.315 nan 8.230 nan 0.000 0.468 28 S N 0.554 116.241 115.700 -0.021 0.000 2.549 28 S HA 0.103 4.572 4.470 -0.001 0.000 0.283 28 S C -1.371 173.092 174.600 -0.228 0.000 1.320 28 S CA -1.114 57.017 58.200 -0.117 0.000 1.058 28 S CB 1.016 64.172 63.200 -0.074 0.000 0.882 28 S HN -0.046 nan 8.310 nan 0.000 0.498 29 P HA -0.094 nan 4.420 nan 0.000 0.218 29 P C 0.981 178.084 177.300 -0.328 0.000 1.146 29 P CA 1.140 64.023 63.100 -0.362 0.000 0.813 29 P CB 0.024 31.432 31.700 -0.487 0.000 0.778 30 L N -1.917 119.055 121.223 -0.420 0.000 2.376 30 L HA -0.040 4.300 4.340 -0.001 0.000 0.219 30 L C 2.102 178.905 176.870 -0.112 0.000 1.133 30 L CA 0.992 55.696 54.840 -0.227 0.000 0.816 30 L CB -0.326 41.627 42.059 -0.177 0.000 0.933 30 L HN -0.024 nan 8.230 nan 0.000 0.449 31 R N -1.693 118.745 120.500 -0.104 0.000 2.470 31 R HA 0.159 4.499 4.340 -0.001 0.000 0.210 31 R C 0.594 176.868 176.300 -0.043 0.000 0.873 31 R CA -0.039 56.031 56.100 -0.050 0.000 1.015 31 R CB -0.365 29.919 30.300 -0.027 0.000 1.348 31 R HN 0.123 nan 8.270 nan 0.000 0.650 32 N N 3.968 122.636 118.700 -0.053 0.000 2.420 32 N HA 0.051 4.790 4.740 -0.001 0.000 0.262 32 N C -1.841 173.654 175.510 -0.025 0.000 1.144 32 N CA -1.276 51.755 53.050 -0.032 0.000 0.952 32 N CB 1.778 40.245 38.487 -0.032 0.000 1.081 32 N HN -0.134 nan 8.380 nan 0.000 0.480 33 P HA -0.044 nan 4.420 nan 0.000 0.221 33 P C 0.859 178.157 177.300 -0.003 0.000 1.150 33 P CA 0.835 63.930 63.100 -0.009 0.000 0.800 33 P CB 0.169 31.867 31.700 -0.003 0.000 0.787 34 A N -0.121 122.707 122.820 0.013 0.000 1.930 34 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 34 A C 2.258 179.853 177.584 0.018 0.000 1.175 34 A CA 1.219 53.273 52.037 0.029 0.000 0.627 34 A CB -1.509 17.542 19.000 0.085 0.000 0.815 34 A HN 0.109 nan 8.150 nan 0.000 0.443 35 I N -0.514 120.057 120.570 0.002 0.000 2.286 35 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 35 I C 2.513 178.618 176.117 -0.020 0.000 1.115 35 I CA 1.767 63.060 61.300 -0.012 0.000 1.392 35 I CB -0.272 37.701 38.000 -0.045 0.000 1.065 35 I HN 0.403 nan 8.210 nan 0.000 0.418 36 K N 0.956 121.339 120.400 -0.028 0.000 2.063 36 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 36 K C 2.275 178.867 176.600 -0.014 0.000 1.048 36 K CA 1.894 58.166 56.287 -0.025 0.000 0.928 36 K CB -0.017 32.468 32.500 -0.025 0.000 0.713 36 K HN 0.125 nan 8.250 nan 0.000 0.442 37 S N 0.906 116.599 115.700 -0.012 0.000 2.353 37 S HA -0.146 4.323 4.470 -0.001 0.000 0.222 37 S C 1.900 176.512 174.600 0.020 0.000 1.035 37 S CA 1.605 59.794 58.200 -0.019 0.000 1.025 37 S CB -0.267 62.903 63.200 -0.049 0.000 0.902 37 S HN 0.283 nan 8.310 nan 0.000 0.440 38 I N 0.825 121.429 120.570 0.057 0.000 2.163 38 I HA -0.166 4.003 4.170 -0.001 0.000 0.243 38 I C 2.175 178.365 176.117 0.122 0.000 1.085 38 I CA 0.985 62.386 61.300 0.168 0.000 1.347 38 I CB -0.329 37.748 38.000 0.128 0.000 1.044 38 I HN 0.149 nan 8.210 nan 0.000 0.408 39 V N 0.035 119.963 119.914 0.023 0.000 2.323 39 V HA -0.260 3.859 4.120 -0.001 0.000 0.244 39 V C 2.352 178.419 176.094 -0.045 0.000 1.041 39 V CA 1.689 63.969 62.300 -0.033 0.000 1.025 39 V CB -0.624 31.171 31.823 -0.048 0.000 0.656 39 V HN 0.449 nan 8.190 nan 0.000 0.451 40 Q N -0.021 119.757 119.800 -0.036 0.000 2.170 40 Q HA -0.129 4.210 4.340 -0.001 0.000 0.203 40 Q C 2.348 178.295 176.000 -0.090 0.000 0.976 40 Q CA 1.548 57.298 55.803 -0.088 0.000 0.858 40 Q CB -0.495 28.209 28.738 -0.057 0.000 0.907 40 Q HN 0.730 nan 8.270 nan 0.000 0.433 41 G N 1.364 110.198 108.800 0.056 0.000 2.421 41 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 41 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 41 G C 1.400 176.476 174.900 0.293 0.000 1.171 41 G CA 0.479 45.715 45.100 0.226 0.000 0.775 41 G HN 0.177 nan 8.290 nan 0.000 0.543 42 I N 1.045 121.684 120.570 0.114 0.000 2.264 42 I HA -0.124 4.045 4.170 -0.001 0.000 0.248 42 I C 2.624 178.685 176.117 -0.093 0.000 1.111 42 I CA 1.301 62.537 61.300 -0.107 0.000 1.382 42 I CB -0.749 37.107 38.000 -0.239 0.000 1.060 42 I HN 0.248 nan 8.210 nan 0.000 0.418 43 K N 0.510 120.807 120.400 -0.172 0.000 2.097 43 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 43 K C 1.908 178.300 176.600 -0.347 0.000 1.049 43 K CA 1.284 57.414 56.287 -0.262 0.000 0.933 43 K CB -0.123 32.154 32.500 -0.371 0.000 0.717 43 K HN 0.431 nan 8.250 nan 0.000 0.442 44 R N 0.076 120.346 120.500 -0.383 0.000 2.362 44 R HA 0.119 4.459 4.340 -0.001 0.000 0.227 44 R C -0.303 175.993 176.300 -0.007 0.000 0.905 44 R CA 0.118 56.008 56.100 -0.351 0.000 1.067 44 R CB 0.406 30.457 30.300 -0.415 0.000 1.078 44 R HN -0.191 nan 8.270 nan 0.000 0.516 45 T N 1.598 116.180 114.554 0.047 0.000 2.795 45 T HA 0.455 4.804 4.350 -0.001 0.000 0.282 45 T C -0.773 173.970 174.700 0.073 0.000 0.980 45 T CA -0.400 61.699 62.100 -0.002 0.000 1.012 45 T CB 2.152 70.964 68.868 -0.094 0.000 0.936 45 T HN -0.067 nan 8.240 nan 0.000 0.457 46 V N 2.099 122.014 119.914 0.001 0.000 2.656 46 V HA 0.764 4.883 4.120 -0.001 0.000 0.307 46 V C -0.030 176.054 176.094 -0.016 0.000 1.051 46 V CA -1.245 61.099 62.300 0.073 0.000 0.893 46 V CB 1.857 33.718 31.823 0.064 0.000 0.999 46 V HN 1.045 nan 8.190 nan 0.000 0.426 47 A N 4.020 126.888 122.820 0.080 0.000 2.260 47 A HA 0.746 5.066 4.320 -0.001 0.000 0.308 47 A C -0.528 177.018 177.584 -0.064 0.000 1.254 47 A CA -0.387 51.661 52.037 0.019 0.000 0.874 47 A CB 0.706 19.787 19.000 0.135 0.000 1.153 47 A HN 0.705 nan 8.150 nan 0.000 0.527 48 V N 3.540 123.355 119.914 -0.164 0.000 2.394 48 V HA 0.230 4.349 4.120 -0.001 0.000 0.282 48 V C 0.112 176.091 176.094 -0.191 0.000 1.031 48 V CA -0.753 61.382 62.300 -0.275 0.000 0.881 48 V CB 1.427 32.864 31.823 -0.643 0.000 0.982 48 V HN 0.879 nan 8.190 nan 0.000 0.451 49 N N 4.650 123.270 118.700 -0.133 0.000 2.767 49 N HA 0.306 5.045 4.740 -0.001 0.000 0.238 49 N C 0.800 176.267 175.510 -0.072 0.000 1.083 49 N CA -0.147 52.857 53.050 -0.076 0.000 0.964 49 N CB 0.588 39.052 38.487 -0.039 0.000 1.252 49 N HN 0.663 nan 8.380 nan 0.000 0.512 50 L N 1.015 122.195 121.223 -0.072 0.000 2.046 50 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 50 L C 2.170 179.042 176.870 0.003 0.000 1.077 50 L CA 1.173 55.999 54.840 -0.024 0.000 0.747 50 L CB -0.178 41.889 42.059 0.013 0.000 0.896 50 L HN 0.585 nan 8.230 nan 0.000 0.432 51 E N 0.335 120.534 120.200 -0.000 0.000 2.085 51 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 51 E C 2.159 178.759 176.600 -0.000 0.000 0.994 51 E CA 1.315 57.717 56.400 0.004 0.000 0.801 51 E CB -0.164 29.538 29.700 0.003 0.000 0.743 51 E HN 0.461 nan 8.360 nan 0.000 0.453 52 G N 1.115 109.912 108.800 -0.006 0.000 2.402 52 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 52 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 52 G C 1.597 176.496 174.900 -0.001 0.000 1.162 52 G CA 0.838 45.936 45.100 -0.003 0.000 0.777 52 G HN 0.249 nan 8.290 nan 0.000 0.539 53 I N 0.416 120.985 120.570 -0.003 0.000 2.127 53 I HA -0.184 3.985 4.170 -0.001 0.000 0.241 53 I C 2.673 178.795 176.117 0.008 0.000 1.075 53 I CA 1.651 62.956 61.300 0.008 0.000 1.334 53 I CB -0.227 37.783 38.000 0.017 0.000 1.040 53 I HN 0.288 nan 8.210 nan 0.000 0.405 54 E N 1.026 121.230 120.200 0.006 0.000 2.085 54 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 54 E C 1.927 178.517 176.600 -0.016 0.000 0.994 54 E CA 1.470 57.864 56.400 -0.010 0.000 0.801 54 E CB 0.056 29.752 29.700 -0.007 0.000 0.743 54 E HN 0.430 nan 8.360 nan 0.000 0.453 55 N N 0.342 119.038 118.700 -0.008 0.000 2.188 55 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 55 N C 1.624 177.131 175.510 -0.004 0.000 1.018 55 N CA 1.251 54.297 53.050 -0.007 0.000 0.858 55 N CB -0.436 38.049 38.487 -0.003 0.000 0.989 55 N HN 0.240 nan 8.380 nan 0.000 0.426 56 A N 1.181 124.001 122.820 0.001 0.000 1.902 56 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 56 A C 2.375 179.960 177.584 0.002 0.000 1.181 56 A CA 0.910 52.950 52.037 0.005 0.000 0.623 56 A CB -0.702 18.305 19.000 0.011 0.000 0.818 56 A HN 0.206 nan 8.150 nan 0.000 0.443 57 L N -0.298 120.924 121.223 -0.003 0.000 2.056 57 L HA -0.203 4.137 4.340 -0.001 0.000 0.207 57 L C 2.660 179.519 176.870 -0.018 0.000 1.078 57 L CA 1.924 56.758 54.840 -0.009 0.000 0.749 57 L CB -0.421 41.626 42.059 -0.019 0.000 0.901 57 L HN 0.590 nan 8.230 nan 0.000 0.433 58 K N 0.266 120.651 120.400 -0.025 0.000 2.147 58 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 58 K C 1.732 178.322 176.600 -0.016 0.000 1.049 58 K CA 1.913 58.184 56.287 -0.027 0.000 0.936 58 K CB -0.143 32.339 32.500 -0.031 0.000 0.722 58 K HN 0.389 nan 8.250 nan 0.000 0.446 59 T N -3.372 111.177 114.554 -0.009 0.000 3.040 59 T HA 0.375 4.724 4.350 -0.001 0.000 0.250 59 T C 0.952 175.652 174.700 -0.000 0.000 1.058 59 T CA 0.241 62.339 62.100 -0.004 0.000 0.988 59 T CB 0.256 69.123 68.868 -0.001 0.000 0.993 59 T HN 0.380 nan 8.240 nan 0.000 0.519 60 A N 1.037 123.857 122.820 0.001 0.000 2.826 60 A HA -0.200 4.120 4.320 -0.001 0.000 0.274 60 A C 0.404 177.994 177.584 0.010 0.000 1.443 60 A CA 1.057 53.098 52.037 0.006 0.000 0.833 60 A CB -2.559 16.445 19.000 0.007 0.000 1.023 60 A HN 0.645 nan 8.150 nan 0.000 0.600 61 K N 0.307 120.713 120.400 0.010 0.000 2.184 61 K HA 0.434 4.754 4.320 -0.001 0.000 0.259 61 K C 0.049 176.660 176.600 0.018 0.000 1.119 61 K CA 0.432 56.727 56.287 0.013 0.000 0.991 61 K CB 0.623 33.130 32.500 0.011 0.000 1.522 61 K HN 0.841 nan 8.250 nan 0.000 0.405 62 V N -2.060 117.867 119.914 0.021 0.000 3.040 62 V HA 0.859 4.979 4.120 -0.001 0.000 0.312 62 V C 0.665 176.778 176.094 0.031 0.000 1.115 62 V CA -0.333 61.984 62.300 0.028 0.000 0.998 62 V CB 1.563 33.403 31.823 0.029 0.000 1.042 62 V HN 0.724 nan 8.190 nan 0.000 0.433 63 G N 0.020 108.844 108.800 0.041 0.000 2.157 63 G HA2 0.407 4.366 3.960 -0.001 0.000 0.239 63 G HA3 0.407 4.366 3.960 -0.001 0.000 0.239 63 G C 1.321 176.247 174.900 0.042 0.000 0.982 63 G CA 0.316 45.442 45.100 0.044 0.000 0.650 63 G HN 3.094 nan 8.290 nan 0.000 0.527 64 G N -1.429 107.395 108.800 0.039 0.000 2.371 64 G HA2 0.421 4.380 3.960 -0.001 0.000 0.663 64 G HA3 0.421 4.380 3.960 -0.001 0.000 0.663 64 G C -2.878 172.039 174.900 0.028 0.000 1.311 64 G CA -0.072 45.049 45.100 0.036 0.000 0.985 64 G HN 0.695 nan 8.290 nan 0.000 0.566 65 P HA 0.401 nan 4.420 nan 0.000 0.264 65 P C 0.857 178.169 177.300 0.019 0.000 1.193 65 P CA 2.065 65.179 63.100 0.023 0.000 0.763 65 P CB 1.047 32.761 31.700 0.023 0.000 0.810 66 A N 1.300 124.131 122.820 0.018 0.000 3.413 66 A HA -0.246 4.073 4.320 -0.001 0.000 0.268 66 A C 0.723 178.315 177.584 0.014 0.000 1.128 66 A CA 1.065 53.111 52.037 0.015 0.000 1.062 66 A CB -2.462 16.546 19.000 0.014 0.000 1.121 66 A HN 0.567 nan 8.150 nan 0.000 0.895 67 C N -0.104 119.206 119.300 0.016 0.000 2.539 67 C HA 0.680 5.139 4.460 -0.001 0.000 0.392 67 C C 0.549 175.548 174.990 0.015 0.000 1.269 67 C CA 0.464 59.492 59.018 0.016 0.000 2.250 67 C CB 0.888 28.640 27.740 0.019 0.000 2.584 67 C HN 0.754 nan 8.230 nan 0.000 0.589 68 K N 1.978 122.385 120.400 0.013 0.000 2.557 68 K HA 0.577 4.897 4.320 -0.001 0.000 0.261 68 K C -1.839 174.768 176.600 0.011 0.000 0.932 68 K CA -0.485 55.809 56.287 0.011 0.000 0.829 68 K CB 0.978 33.483 32.500 0.009 0.000 1.358 68 K HN 0.689 nan 8.250 nan 0.000 0.430 69 I N 5.034 125.611 120.570 0.011 0.000 2.388 69 I HA 0.266 4.435 4.170 -0.001 0.000 0.281 69 I C 0.047 176.169 176.117 0.008 0.000 1.046 69 I CA -0.698 60.609 61.300 0.011 0.000 1.187 69 I CB 1.267 39.275 38.000 0.013 0.000 1.351 69 I HN 0.529 nan 8.210 nan 0.000 0.472 70 M N 4.435 124.039 119.600 0.007 0.000 2.251 70 M HA 0.127 4.607 4.480 -0.001 0.000 0.343 70 M C 1.380 177.683 176.300 0.005 0.000 1.245 70 M CA 1.172 56.474 55.300 0.005 0.000 1.061 70 M CB 0.295 32.897 32.600 0.003 0.000 1.723 70 M HN 0.953 nan 8.290 nan 0.000 0.449 71 G N 1.903 110.705 108.800 0.004 0.000 2.194 71 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.236 71 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.236 71 G C 0.814 175.718 174.900 0.006 0.000 0.987 71 G CA -0.353 44.749 45.100 0.003 0.000 0.635 71 G HN 0.626 nan 8.290 nan 0.000 0.520 72 R N 0.736 121.241 120.500 0.009 0.000 2.393 72 R HA 0.230 4.569 4.340 -0.001 0.000 0.244 72 R C 0.337 176.643 176.300 0.009 0.000 0.920 72 R CA 0.076 56.184 56.100 0.013 0.000 1.076 72 R CB 0.136 30.446 30.300 0.017 0.000 1.119 72 R HN 0.558 nan 8.270 nan 0.000 0.524 73 E N 1.068 121.269 120.200 0.003 0.000 2.452 73 E HA 0.060 4.409 4.350 -0.001 0.000 0.261 73 E C -0.419 176.176 176.600 -0.010 0.000 0.987 73 E CA 0.678 57.075 56.400 -0.005 0.000 0.926 73 E CB 0.426 30.121 29.700 -0.008 0.000 0.934 73 E HN 0.030 nan 8.360 nan 0.000 0.452 74 L N 2.673 123.884 121.223 -0.020 0.000 2.439 74 L HA 0.317 4.656 4.340 -0.001 0.000 0.270 74 L C -0.812 176.018 176.870 -0.067 0.000 0.972 74 L CA -0.884 53.934 54.840 -0.037 0.000 0.836 74 L CB 1.897 43.937 42.059 -0.032 0.000 1.255 74 L HN 0.410 nan 8.230 nan 0.000 0.404 75 D N 4.738 125.087 120.400 -0.085 0.000 2.467 75 D HA 0.490 5.130 4.640 -0.001 0.000 0.220 75 D C -1.007 175.171 176.300 -0.203 0.000 1.103 75 D CA 0.018 53.952 54.000 -0.111 0.000 0.886 75 D CB 0.647 41.402 40.800 -0.075 0.000 1.025 75 D HN 0.287 nan 8.370 nan 0.000 0.514 76 L N 2.331 123.378 121.223 -0.293 0.000 2.365 76 L HA 0.339 4.678 4.340 -0.001 0.000 0.273 76 L C 0.164 176.738 176.870 -0.493 0.000 1.000 76 L CA -1.021 53.446 54.840 -0.622 0.000 0.819 76 L CB 2.093 43.669 42.059 -0.805 0.000 1.284 76 L HN 0.128 nan 8.230 nan 0.000 0.418 77 D N 2.423 122.507 120.400 -0.528 0.000 2.713 77 D HA 0.208 4.847 4.640 -0.001 0.000 0.229 77 D C 1.001 177.378 176.300 0.128 0.000 1.136 77 D CA 0.120 54.060 54.000 -0.099 0.000 1.010 77 D CB 0.219 41.041 40.800 0.036 0.000 1.084 77 D HN 0.406 nan 8.370 nan 0.000 0.495 78 I N 0.268 120.878 120.570 0.067 0.000 2.202 78 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 78 I C 2.210 178.436 176.117 0.182 0.000 1.091 78 I CA 0.543 61.990 61.300 0.244 0.000 1.368 78 I CB 0.099 38.193 38.000 0.156 0.000 1.058 78 I HN 0.153 nan 8.210 nan 0.000 0.410 79 V N 0.889 120.865 119.914 0.103 0.000 2.427 79 V HA -0.186 3.934 4.120 -0.001 0.000 0.248 79 V C 2.448 178.592 176.094 0.083 0.000 1.051 79 V CA 2.051 64.399 62.300 0.079 0.000 1.048 79 V CB -1.262 30.590 31.823 0.047 0.000 0.666 79 V HN 0.588 nan 8.190 nan 0.000 0.456 80 G N -0.210 108.645 108.800 0.091 0.000 2.534 80 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.217 80 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.217 80 G C 0.989 175.947 174.900 0.097 0.000 1.128 80 G CA 0.351 45.500 45.100 0.082 0.000 0.784 80 G HN 0.549 nan 8.290 nan 0.000 0.542 81 N N 0.369 119.152 118.700 0.138 0.000 2.338 81 N HA 0.240 4.980 4.740 -0.001 0.000 0.251 81 N C 1.773 177.330 175.510 0.078 0.000 1.199 81 N CA 0.402 53.513 53.050 0.101 0.000 0.879 81 N CB 1.073 39.628 38.487 0.113 0.000 1.159 81 N HN 0.217 nan 8.380 nan 0.000 0.514 82 A N 1.151 124.024 122.820 0.088 0.000 1.933 82 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 82 A C 2.110 179.734 177.584 0.065 0.000 1.175 82 A CA 1.326 53.419 52.037 0.093 0.000 0.628 82 A CB -0.267 18.787 19.000 0.090 0.000 0.814 82 A HN 0.391 nan 8.150 nan 0.000 0.444 83 E N -0.405 119.817 120.200 0.037 0.000 2.051 83 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 83 E C 2.217 178.812 176.600 -0.008 0.000 0.991 83 E CA 1.377 57.788 56.400 0.018 0.000 0.799 83 E CB -0.198 29.507 29.700 0.008 0.000 0.748 83 E HN 0.560 nan 8.360 nan 0.000 0.449 84 S N -0.041 115.644 115.700 -0.025 0.000 2.356 84 S HA -0.145 4.325 4.470 -0.001 0.000 0.223 84 S C 2.013 176.563 174.600 -0.084 0.000 1.032 84 S CA 1.288 59.451 58.200 -0.061 0.000 1.005 84 S CB -0.338 62.810 63.200 -0.087 0.000 0.867 84 S HN 0.351 nan 8.310 nan 0.000 0.449 85 I N 1.663 122.194 120.570 -0.065 0.000 2.163 85 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 85 I C 2.799 178.827 176.117 -0.149 0.000 1.085 85 I CA 1.299 62.550 61.300 -0.081 0.000 1.347 85 I CB -0.516 37.503 38.000 0.031 0.000 1.044 85 I HN 0.406 nan 8.210 nan 0.000 0.408 86 A N 0.521 123.321 122.820 -0.034 0.000 1.898 86 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 86 A C 2.531 180.041 177.584 -0.124 0.000 1.181 86 A CA 1.748 53.758 52.037 -0.046 0.000 0.620 86 A CB -0.814 18.259 19.000 0.121 0.000 0.819 86 A HN 0.436 nan 8.150 nan 0.000 0.442 87 A N -0.119 122.650 122.820 -0.086 0.000 1.902 87 A HA 0.168 4.488 4.320 -0.001 0.000 0.217 87 A C 2.484 179.992 177.584 -0.127 0.000 1.181 87 A CA 2.038 54.022 52.037 -0.088 0.000 0.623 87 A CB -0.955 18.007 19.000 -0.063 0.000 0.818 87 A HN 1.036 nan 8.150 nan 0.000 0.443 88 A N -0.256 122.470 122.820 -0.156 0.000 1.930 88 A HA 0.218 4.538 4.320 -0.001 0.000 0.217 88 A C 2.465 179.911 177.584 -0.230 0.000 1.175 88 A CA 1.871 53.807 52.037 -0.168 0.000 0.627 88 A CB -0.888 18.013 19.000 -0.166 0.000 0.815 88 A HN 0.997 nan 8.150 nan 0.000 0.443 89 A N -0.033 122.561 122.820 -0.377 0.000 1.902 89 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 89 A C 2.121 179.532 177.584 -0.288 0.000 1.181 89 A CA 1.954 53.687 52.037 -0.507 0.000 0.623 89 A CB -0.466 17.757 19.000 -1.296 0.000 0.818 89 A HN 0.545 nan 8.150 nan 0.000 0.443 90 K N -0.080 120.195 120.400 -0.208 0.000 2.063 90 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 90 K C 1.864 178.414 176.600 -0.082 0.000 1.048 90 K CA 1.654 57.881 56.287 -0.100 0.000 0.928 90 K CB -0.201 32.261 32.500 -0.063 0.000 0.713 90 K HN 0.613 nan 8.250 nan 0.000 0.442 91 E N 0.058 120.201 120.200 -0.094 0.000 2.130 91 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 91 E C 2.005 178.564 176.600 -0.068 0.000 0.998 91 E CA 1.625 57.982 56.400 -0.073 0.000 0.806 91 E CB -0.081 29.574 29.700 -0.075 0.000 0.738 91 E HN 0.465 nan 8.360 nan 0.000 0.459 92 M N -0.155 119.392 119.600 -0.087 0.000 2.334 92 M HA -0.010 4.470 4.480 -0.001 0.000 0.266 92 M C 2.198 178.466 176.300 -0.053 0.000 1.082 92 M CA 0.750 56.007 55.300 -0.071 0.000 1.141 92 M CB 0.060 32.608 32.600 -0.087 0.000 1.380 92 M HN 0.070 nan 8.290 nan 0.000 0.440 93 I N 0.379 120.919 120.570 -0.050 0.000 2.286 93 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 93 I C 1.592 177.704 176.117 -0.009 0.000 1.104 93 I CA 0.588 61.878 61.300 -0.016 0.000 1.397 93 I CB -0.374 37.632 38.000 0.009 0.000 1.072 93 I HN 0.385 nan 8.210 nan 0.000 0.417 94 Q N 0.597 120.387 119.800 -0.016 0.000 2.535 94 Q HA 0.079 4.419 4.340 -0.001 0.000 0.228 94 Q C 0.791 176.782 176.000 -0.015 0.000 1.062 94 Q CA -0.165 55.633 55.803 -0.008 0.000 0.967 94 Q CB 1.143 29.872 28.738 -0.014 0.000 1.273 94 Q HN 0.013 nan 8.270 nan 0.000 0.554 95 V N 0.124 120.032 119.914 -0.010 0.000 2.436 95 V HA 0.023 4.142 4.120 -0.001 0.000 0.240 95 V C 1.049 177.134 176.094 -0.015 0.000 1.040 95 V CA 1.628 63.919 62.300 -0.015 0.000 1.052 95 V CB 0.335 32.151 31.823 -0.012 0.000 0.707 95 V HN 1.057 nan 8.190 nan 0.000 0.469 96 T N -2.028 112.520 114.554 -0.011 0.000 2.907 96 T HA 0.373 4.723 4.350 -0.001 0.000 0.290 96 T C 0.685 175.377 174.700 -0.013 0.000 1.066 96 T CA 0.057 62.150 62.100 -0.013 0.000 1.012 96 T CB 2.257 71.119 68.868 -0.010 0.000 1.184 96 T HN 0.477 nan 8.240 nan 0.000 0.522 97 E N 0.060 120.251 120.200 -0.016 0.000 2.268 97 E HA -0.102 4.247 4.350 -0.001 0.000 0.195 97 E C 0.314 176.905 176.600 -0.015 0.000 0.995 97 E CA 0.994 57.383 56.400 -0.017 0.000 0.836 97 E CB -0.124 29.565 29.700 -0.019 0.000 0.763 97 E HN 0.578 nan 8.360 nan 0.000 0.491 98 D N 1.863 122.256 120.400 -0.012 0.000 2.643 98 D HA 0.038 4.677 4.640 -0.001 0.000 0.244 98 D C -0.424 175.870 176.300 -0.010 0.000 1.257 98 D CA -0.064 53.929 54.000 -0.012 0.000 0.831 98 D CB 0.212 41.005 40.800 -0.012 0.000 1.043 98 D HN 0.345 nan 8.370 nan 0.000 0.488 99 D N -0.158 120.238 120.400 -0.007 0.000 2.469 99 D HA -0.030 4.610 4.640 -0.001 0.000 0.278 99 D C 0.834 177.132 176.300 -0.003 0.000 1.231 99 D CA -0.373 53.626 54.000 -0.001 0.000 1.075 99 D CB 0.502 41.305 40.800 0.005 0.000 1.121 99 D HN -0.183 nan 8.370 nan 0.000 0.571 100 D N -1.797 118.605 120.400 0.004 0.000 2.370 100 D HA 0.024 4.664 4.640 -0.001 0.000 0.230 100 D C -0.264 176.038 176.300 0.002 0.000 1.143 100 D CA -0.349 53.649 54.000 -0.004 0.000 0.834 100 D CB -1.047 39.750 40.800 -0.005 0.000 0.944 100 D HN 0.173 nan 8.370 nan 0.000 0.504 101 T N 1.524 116.084 114.554 0.010 0.000 2.916 101 T HA 0.162 4.512 4.350 -0.001 0.000 0.303 101 T C 0.073 174.772 174.700 -0.002 0.000 1.025 101 T CA -0.163 61.946 62.100 0.016 0.000 1.142 101 T CB 0.470 69.347 68.868 0.015 0.000 0.947 101 T HN 0.141 nan 8.240 nan 0.000 0.544 102 N N 2.036 120.733 118.700 -0.004 0.000 2.346 102 N HA 0.491 5.231 4.740 -0.001 0.000 0.289 102 N C -1.382 174.128 175.510 0.001 0.000 1.027 102 N CA -0.491 52.547 53.050 -0.019 0.000 0.864 102 N CB 2.294 40.749 38.487 -0.052 0.000 1.370 102 N HN 0.264 nan 8.380 nan 0.000 0.481 103 V N 1.351 121.271 119.914 0.011 0.000 2.419 103 V HA 0.356 4.475 4.120 -0.001 0.000 0.287 103 V C -0.280 175.834 176.094 0.032 0.000 1.017 103 V CA -0.644 61.684 62.300 0.046 0.000 0.844 103 V CB 1.778 33.648 31.823 0.080 0.000 1.011 103 V HN 0.649 nan 8.190 nan 0.000 0.429 104 E N 4.886 125.098 120.200 0.021 0.000 2.246 104 E HA 0.572 4.922 4.350 -0.001 0.000 0.266 104 E C -1.275 175.333 176.600 0.013 0.000 0.880 104 E CA -0.713 55.690 56.400 0.005 0.000 0.762 104 E CB 1.782 31.468 29.700 -0.023 0.000 1.180 104 E HN 0.613 nan 8.360 nan 0.000 0.416 105 L N 4.696 125.932 121.223 0.022 0.000 2.417 105 L HA 0.388 4.728 4.340 -0.001 0.000 0.268 105 L C -0.179 176.696 176.870 0.007 0.000 1.158 105 L CA -0.179 54.675 54.840 0.023 0.000 0.819 105 L CB 0.409 42.487 42.059 0.032 0.000 1.112 105 L HN 0.498 nan 8.230 nan 0.000 0.458 106 L N 0.944 122.169 121.223 0.004 0.000 2.376 106 L HA 0.545 4.884 4.340 -0.001 0.000 0.258 106 L C 0.677 177.550 176.870 0.005 0.000 1.013 106 L CA -0.636 54.204 54.840 0.001 0.000 0.822 106 L CB 1.905 43.961 42.059 -0.005 0.000 1.388 106 L HN 0.776 nan 8.230 nan 0.000 0.413 107 G N 0.588 109.392 108.800 0.006 0.000 2.221 107 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.265 107 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.265 107 G C 0.836 175.743 174.900 0.011 0.000 1.041 107 G CA 0.565 45.670 45.100 0.008 0.000 0.807 107 G HN 1.608 nan 8.290 nan 0.000 0.502 108 G N -1.522 107.286 108.800 0.012 0.000 2.176 108 G HA2 0.307 4.267 3.960 -0.001 0.000 0.252 108 G HA3 0.307 4.267 3.960 -0.001 0.000 0.252 108 G C 1.805 176.717 174.900 0.021 0.000 1.024 108 G CA 0.838 45.948 45.100 0.016 0.000 0.755 108 G HN 2.663 nan 8.290 nan 0.000 0.507 109 G N -1.072 107.742 108.800 0.023 0.000 2.175 109 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.244 109 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.244 109 G C 1.112 176.030 174.900 0.030 0.000 0.982 109 G CA 1.195 46.316 45.100 0.034 0.000 0.641 109 G HN 0.943 nan 8.290 nan 0.000 0.527 110 K N -0.620 119.791 120.400 0.018 0.000 2.217 110 K HA 0.112 4.432 4.320 -0.001 0.000 0.202 110 K C 1.366 177.963 176.600 -0.005 0.000 1.051 110 K CA 0.775 57.068 56.287 0.010 0.000 0.952 110 K CB 0.064 32.568 32.500 0.008 0.000 0.736 110 K HN 0.286 nan 8.250 nan 0.000 0.453 111 R N -0.812 119.682 120.500 -0.009 0.000 2.854 111 R HA 0.550 4.889 4.340 -0.001 0.000 0.271 111 R C -1.601 174.677 176.300 -0.036 0.000 0.994 111 R CA -0.542 55.539 56.100 -0.032 0.000 0.945 111 R CB 2.067 32.354 30.300 -0.021 0.000 1.194 111 R HN 0.072 nan 8.270 nan 0.000 0.476 112 A N 1.658 124.432 122.820 -0.076 0.000 2.435 112 A HA 0.627 4.946 4.320 -0.001 0.000 0.304 112 A C -1.527 176.012 177.584 -0.075 0.000 1.064 112 A CA -0.708 51.297 52.037 -0.053 0.000 0.727 112 A CB 1.247 20.228 19.000 -0.033 0.000 1.284 112 A HN 0.655 nan 8.150 nan 0.000 0.415 113 L N 2.600 123.789 121.223 -0.055 0.000 2.292 113 L HA 0.760 5.099 4.340 -0.001 0.000 0.284 113 L C -1.297 175.541 176.870 -0.052 0.000 1.065 113 L CA -0.467 54.318 54.840 -0.093 0.000 0.806 113 L CB 1.259 43.256 42.059 -0.103 0.000 1.175 113 L HN 0.452 nan 8.230 nan 0.000 0.431 114 V N 4.738 124.613 119.914 -0.065 0.000 2.588 114 V HA 0.417 4.537 4.120 -0.001 0.000 0.304 114 V C -0.745 175.336 176.094 -0.021 0.000 1.042 114 V CA -0.563 61.741 62.300 0.008 0.000 0.877 114 V CB 1.801 33.675 31.823 0.086 0.000 0.996 114 V HN 0.761 nan 8.190 nan 0.000 0.425 115 Q N 3.160 122.959 119.800 -0.002 0.000 2.339 115 Q HA 0.524 4.863 4.340 -0.001 0.000 0.268 115 Q C -0.927 175.115 176.000 0.070 0.000 1.027 115 Q CA -0.612 55.194 55.803 0.005 0.000 0.759 115 Q CB 2.608 31.317 28.738 -0.050 0.000 1.244 115 Q HN 0.590 nan 8.270 nan 0.000 0.464 116 V N 4.932 124.935 119.914 0.148 0.000 2.715 116 V HA 0.138 4.258 4.120 -0.001 0.000 0.299 116 V C -1.684 174.576 176.094 0.277 0.000 1.054 116 V CA -1.092 61.346 62.300 0.230 0.000 1.077 116 V CB 0.410 32.453 31.823 0.366 0.000 0.972 116 V HN 0.633 nan 8.190 nan 0.000 0.484 117 P HA 0.113 nan 4.420 nan 0.000 0.271 117 P C 0.478 177.937 177.300 0.264 0.000 1.233 117 P CA -0.041 63.153 63.100 0.156 0.000 0.789 117 P CB 0.669 32.414 31.700 0.075 0.000 0.951 118 S N 0.652 116.469 115.700 0.194 0.000 2.414 118 S HA -0.039 4.431 4.470 -0.001 0.000 0.227 118 S C 2.019 176.731 174.600 0.187 0.000 1.022 118 S CA 1.115 59.457 58.200 0.236 0.000 0.958 118 S CB -0.808 62.461 63.200 0.115 0.000 0.797 118 S HN 0.616 nan 8.310 nan 0.000 0.493 119 A N 2.195 125.070 122.820 0.092 0.000 2.019 119 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 119 A C 2.079 179.651 177.584 -0.020 0.000 1.164 119 A CA 1.112 53.171 52.037 0.036 0.000 0.644 119 A CB -0.391 18.618 19.000 0.015 0.000 0.805 119 A HN 0.460 nan 8.150 nan 0.000 0.449 120 R N -1.509 118.947 120.500 -0.073 0.000 2.075 120 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 120 R C 1.462 177.516 176.300 -0.411 0.000 1.126 120 R CA 1.565 57.502 56.100 -0.273 0.000 0.963 120 R CB -0.481 29.566 30.300 -0.421 0.000 0.858 120 R HN 0.563 nan 8.270 nan 0.000 0.435 121 F N 1.137 121.107 119.950 0.032 0.000 2.661 121 F HA -0.012 4.514 4.527 -0.001 0.000 0.298 121 F C 1.461 177.282 175.800 0.035 0.000 1.137 121 F CA 0.585 58.611 58.000 0.043 0.000 1.454 121 F CB 0.034 39.069 39.000 0.059 0.000 1.103 121 F HN -0.087 nan 8.300 nan 0.000 0.577 122 D N -0.287 120.180 120.400 0.112 0.000 2.317 122 D HA -0.021 4.619 4.640 -0.001 0.000 0.211 122 D C 1.426 177.747 176.300 0.035 0.000 0.966 122 D CA 0.955 55.001 54.000 0.077 0.000 0.876 122 D CB 0.159 40.995 40.800 0.060 0.000 0.927 122 D HN 0.247 nan 8.370 nan 0.000 0.519 123 V N -2.291 117.623 119.914 -0.001 0.000 2.841 123 V HA 0.734 4.853 4.120 -0.001 0.000 0.363 123 V C 0.080 176.153 176.094 -0.036 0.000 1.330 123 V CA -0.816 61.475 62.300 -0.015 0.000 1.207 123 V CB 0.112 31.918 31.823 -0.028 0.000 1.318 123 V HN -0.003 nan 8.190 nan 0.000 0.603 124 A N 0.078 122.884 122.820 -0.023 0.000 2.384 124 A HA 0.967 5.287 4.320 -0.001 0.000 0.312 124 A C 1.120 178.719 177.584 0.026 0.000 1.113 124 A CA 0.002 52.020 52.037 -0.032 0.000 0.779 124 A CB 1.962 20.905 19.000 -0.095 0.000 1.307 124 A HN 0.805 nan 8.150 nan 0.000 0.436 125 A N 0.496 123.325 122.820 0.015 0.000 1.929 125 A HA 0.282 4.602 4.320 -0.001 0.000 0.216 125 A C 1.019 178.643 177.584 0.065 0.000 1.176 125 A CA 2.173 54.230 52.037 0.032 0.000 0.628 125 A CB -0.353 18.652 19.000 0.008 0.000 0.816 125 A HN 0.993 nan 8.150 nan 0.000 0.444 126 E N -3.129 117.108 120.200 0.062 0.000 3.176 126 E HA 0.457 4.806 4.350 -0.001 0.000 0.127 126 E C 0.246 176.985 176.600 0.232 0.000 0.963 126 E CA 0.019 56.476 56.400 0.095 0.000 0.818 126 E CB -0.163 29.485 29.700 -0.087 0.000 2.051 126 E HN 0.362 nan 8.360 nan 0.000 0.408 127 Y N -2.081 118.346 120.300 0.212 0.000 2.563 127 Y HA 0.571 5.120 4.550 -0.001 0.000 0.250 127 Y C 1.229 177.325 175.900 0.328 0.000 1.126 127 Y CA -0.232 58.068 58.100 0.333 0.000 1.231 127 Y CB 0.335 38.887 38.460 0.152 0.000 1.288 127 Y HN 0.195 nan 8.280 nan 0.000 0.537 128 S N 1.056 116.685 115.700 -0.118 0.000 2.507 128 S HA -0.041 4.429 4.470 -0.001 0.000 0.235 128 S C 2.163 176.813 174.600 0.083 0.000 0.988 128 S CA 0.904 59.101 58.200 -0.005 0.000 0.944 128 S CB -0.253 62.871 63.200 -0.126 0.000 0.762 128 S HN 0.671 nan 8.310 nan 0.000 0.526 129 A N 1.581 124.439 122.820 0.064 0.000 2.024 129 A HA 0.053 4.373 4.320 -0.001 0.000 0.220 129 A C 2.279 179.926 177.584 0.106 0.000 1.164 129 A CA 1.524 53.539 52.037 -0.037 0.000 0.643 129 A CB -0.832 17.946 19.000 -0.370 0.000 0.806 129 A HN 0.523 nan 8.150 nan 0.000 0.451 130 A N 0.582 123.628 122.820 0.378 0.000 1.845 130 A HA -0.041 4.278 4.320 -0.001 0.000 0.215 130 A C 0.424 178.120 177.584 0.187 0.000 1.195 130 A CA 1.666 53.933 52.037 0.383 0.000 0.616 130 A CB -1.451 17.799 19.000 0.415 0.000 0.832 130 A HN 0.497 nan 8.150 nan 0.000 0.443 131 P HA -0.070 nan 4.420 nan 0.000 0.219 131 P C 1.514 178.760 177.300 -0.091 0.000 1.150 131 P CA 0.875 63.978 63.100 0.005 0.000 0.814 131 P CB -0.127 31.568 31.700 -0.009 0.000 0.787 132 L N -1.003 120.184 121.223 -0.060 0.000 2.095 132 L HA -0.061 4.279 4.340 -0.001 0.000 0.204 132 L C 2.687 179.537 176.870 -0.034 0.000 1.080 132 L CA 0.931 55.718 54.840 -0.089 0.000 0.759 132 L CB -0.908 41.118 42.059 -0.055 0.000 0.914 132 L HN -0.193 nan 8.230 nan 0.000 0.439 133 V N -0.541 119.370 119.914 -0.005 0.000 2.358 133 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 133 V C 2.557 178.680 176.094 0.048 0.000 1.047 133 V CA 2.211 64.515 62.300 0.006 0.000 1.035 133 V CB -0.534 31.285 31.823 -0.007 0.000 0.658 133 V HN 0.454 nan 8.190 nan 0.000 0.452 134 T N 0.475 115.079 114.554 0.083 0.000 2.708 134 T HA -0.178 4.172 4.350 -0.001 0.000 0.266 134 T C 2.081 176.893 174.700 0.187 0.000 1.037 134 T CA 1.704 63.903 62.100 0.166 0.000 1.146 134 T CB -0.457 68.493 68.868 0.137 0.000 0.865 134 T HN 0.561 nan 8.240 nan 0.000 0.435 135 A N 0.796 123.650 122.820 0.056 0.000 1.883 135 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 135 A C 2.538 180.167 177.584 0.075 0.000 1.186 135 A CA 2.402 54.459 52.037 0.033 0.000 0.624 135 A CB -1.342 17.599 19.000 -0.098 0.000 0.822 135 A HN 0.473 nan 8.150 nan 0.000 0.444 136 T N -0.892 113.685 114.554 0.038 0.000 2.904 136 T HA 0.093 4.443 4.350 -0.001 0.000 0.267 136 T C 1.947 176.663 174.700 0.028 0.000 1.059 136 T CA 1.670 63.788 62.100 0.030 0.000 1.137 136 T CB -0.421 68.453 68.868 0.009 0.000 0.879 136 T HN 0.530 nan 8.240 nan 0.000 0.467 137 A N -0.048 122.788 122.820 0.027 0.000 1.930 137 A HA 0.098 4.418 4.320 -0.001 0.000 0.217 137 A C 1.922 179.435 177.584 -0.118 0.000 1.175 137 A CA 1.199 53.201 52.037 -0.059 0.000 0.627 137 A CB -0.893 18.060 19.000 -0.078 0.000 0.815 137 A HN 0.574 nan 8.150 nan 0.000 0.443 138 F N -0.588 119.356 119.950 -0.010 0.000 2.259 138 F HA -0.069 4.458 4.527 -0.001 0.000 0.298 138 F C 2.387 178.193 175.800 0.010 0.000 1.088 138 F CA 1.153 59.153 58.000 0.000 0.000 1.358 138 F CB -0.278 38.724 39.000 0.003 0.000 1.040 138 F HN 0.016 nan 8.300 nan 0.000 0.505 139 V N -0.089 119.918 119.914 0.156 0.000 2.261 139 V HA -0.335 3.784 4.120 -0.001 0.000 0.246 139 V C 2.248 178.374 176.094 0.053 0.000 1.047 139 V CA 2.029 64.388 62.300 0.098 0.000 1.015 139 V CB -0.742 31.121 31.823 0.066 0.000 0.642 139 V HN 0.340 nan 8.190 nan 0.000 0.446 140 Q N -0.355 119.454 119.800 0.014 0.000 2.096 140 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 140 Q C 2.374 178.350 176.000 -0.040 0.000 0.982 140 Q CA 1.822 57.614 55.803 -0.017 0.000 0.850 140 Q CB -0.419 28.297 28.738 -0.036 0.000 0.901 140 Q HN 0.688 nan 8.270 nan 0.000 0.422 141 A N 0.628 123.401 122.820 -0.079 0.000 1.930 141 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 141 A C 1.996 179.543 177.584 -0.062 0.000 1.175 141 A CA 0.987 52.952 52.037 -0.121 0.000 0.627 141 A CB -0.456 18.398 19.000 -0.242 0.000 0.815 141 A HN 0.288 nan 8.150 nan 0.000 0.443 142 I N -0.550 120.046 120.570 0.044 0.000 2.286 142 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 142 I C 2.245 178.457 176.117 0.158 0.000 1.104 142 I CA 1.046 62.438 61.300 0.154 0.000 1.397 142 I CB -0.254 37.888 38.000 0.237 0.000 1.072 142 I HN 0.277 nan 8.210 nan 0.000 0.417 143 I N 1.055 121.683 120.570 0.098 0.000 2.208 143 I HA -0.327 3.843 4.170 -0.001 0.000 0.245 143 I C 2.064 178.200 176.117 0.032 0.000 1.097 143 I CA 1.438 62.787 61.300 0.082 0.000 1.363 143 I CB -0.439 37.584 38.000 0.040 0.000 1.051 143 I HN 0.321 nan 8.210 nan 0.000 0.413 144 N N 0.207 118.889 118.700 -0.030 0.000 2.300 144 N HA -0.167 4.573 4.740 -0.001 0.000 0.179 144 N C 1.755 177.179 175.510 -0.143 0.000 1.016 144 N CA 0.806 53.814 53.050 -0.070 0.000 0.876 144 N CB -0.226 38.211 38.487 -0.082 0.000 0.979 144 N HN 0.314 nan 8.380 nan 0.000 0.432 145 E N 0.099 120.144 120.200 -0.259 0.000 2.077 145 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 145 E C 0.476 176.685 176.600 -0.652 0.000 0.989 145 E CA 1.250 57.311 56.400 -0.566 0.000 0.800 145 E CB -0.099 29.041 29.700 -0.932 0.000 0.746 145 E HN 0.329 nan 8.360 nan 0.000 0.452 146 F N -0.129 119.823 119.950 0.002 0.000 2.653 146 F HA 0.249 4.775 4.527 -0.002 0.000 0.304 146 F C 0.284 176.088 175.800 0.007 0.000 1.092 146 F CA 0.041 58.045 58.000 0.007 0.000 1.279 146 F CB 0.200 39.208 39.000 0.012 0.000 1.044 146 F HN -0.145 nan 8.300 nan 0.000 0.564 147 D N 1.484 121.937 120.400 0.088 0.000 2.697 147 D HA -0.185 4.455 4.640 -0.001 0.000 0.235 147 D C -0.322 176.032 176.300 0.090 0.000 1.167 147 D CA 0.178 54.216 54.000 0.063 0.000 0.656 147 D CB -0.889 39.939 40.800 0.046 0.000 1.025 147 D HN -0.009 nan 8.370 nan 0.000 0.419 148 V N 1.137 121.119 119.914 0.114 0.000 2.673 148 V HA 0.127 4.246 4.120 -0.001 0.000 0.303 148 V C 1.425 177.551 176.094 0.053 0.000 1.046 148 V CA 0.329 62.687 62.300 0.097 0.000 1.126 148 V CB 1.130 33.016 31.823 0.105 0.000 0.934 148 V HN 0.536 nan 8.190 nan 0.000 0.487 149 S N 5.172 120.907 115.700 0.058 0.000 2.600 149 S HA 0.179 4.648 4.470 -0.001 0.000 0.265 149 S C 1.199 175.753 174.600 -0.077 0.000 1.325 149 S CA 0.008 58.223 58.200 0.024 0.000 1.002 149 S CB 0.572 63.857 63.200 0.142 0.000 0.921 149 S HN 0.780 nan 8.310 nan 0.000 0.554 150 M N 0.787 120.235 119.600 -0.253 0.000 2.202 150 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 150 M C 0.835 176.891 176.300 -0.406 0.000 1.063 150 M CA 1.710 56.780 55.300 -0.383 0.000 1.097 150 M CB -0.366 31.871 32.600 -0.605 0.000 1.382 150 M HN 0.869 nan 8.290 nan 0.000 0.413 151 Y N -0.275 120.034 120.300 0.014 0.000 2.395 151 Y HA -0.074 4.477 4.550 0.000 0.000 0.293 151 Y C 1.794 177.702 175.900 0.013 0.000 1.123 151 Y CA 0.770 58.877 58.100 0.012 0.000 1.227 151 Y CB -0.266 38.200 38.460 0.010 0.000 1.012 151 Y HN 0.300 nan 8.280 nan 0.000 0.552 152 D N -1.142 119.325 120.400 0.112 0.000 2.392 152 D HA 0.162 4.802 4.640 -0.001 0.000 0.206 152 D C 2.097 178.424 176.300 0.045 0.000 1.046 152 D CA 0.710 54.758 54.000 0.080 0.000 0.865 152 D CB -0.093 40.755 40.800 0.081 0.000 0.969 152 D HN 0.215 nan 8.370 nan 0.000 0.509 153 A N 1.768 124.601 122.820 0.022 0.000 1.972 153 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 153 A C 1.828 179.426 177.584 0.024 0.000 1.169 153 A CA 1.726 53.775 52.037 0.021 0.000 0.635 153 A CB -0.915 18.085 19.000 0.001 0.000 0.810 153 A HN 0.411 nan 8.150 nan 0.000 0.446 154 N N -0.963 117.749 118.700 0.020 0.000 2.443 154 N HA -0.143 4.596 4.740 -0.001 0.000 0.184 154 N C 1.381 176.910 175.510 0.031 0.000 1.037 154 N CA 1.551 54.615 53.050 0.024 0.000 0.896 154 N CB -0.330 38.169 38.487 0.021 0.000 0.959 154 N HN 0.302 nan 8.380 nan 0.000 0.442 155 M N 0.256 119.876 119.600 0.033 0.000 2.200 155 M HA 0.034 4.514 4.480 -0.001 0.000 0.265 155 M C 1.788 178.108 176.300 0.035 0.000 1.066 155 M CA 0.631 55.950 55.300 0.032 0.000 1.127 155 M CB -0.616 32.002 32.600 0.029 0.000 1.379 155 M HN 0.127 nan 8.290 nan 0.000 0.420 156 V N 0.546 120.484 119.914 0.040 0.000 2.343 156 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 156 V C 2.497 178.621 176.094 0.050 0.000 1.051 156 V CA 1.802 64.132 62.300 0.050 0.000 1.036 156 V CB -0.875 30.988 31.823 0.066 0.000 0.654 156 V HN 0.345 nan 8.190 nan 0.000 0.451 157 K N 1.625 122.052 120.400 0.046 0.000 2.032 157 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 157 K C 2.037 178.667 176.600 0.049 0.000 1.048 157 K CA 2.121 58.435 56.287 0.047 0.000 0.927 157 K CB -0.934 31.592 32.500 0.043 0.000 0.712 157 K HN 0.373 nan 8.250 nan 0.000 0.441 158 A N 0.342 123.190 122.820 0.047 0.000 1.933 158 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 158 A C 2.353 179.964 177.584 0.046 0.000 1.175 158 A CA 2.042 54.109 52.037 0.050 0.000 0.628 158 A CB -0.962 18.063 19.000 0.041 0.000 0.814 158 A HN 0.459 nan 8.150 nan 0.000 0.444 159 A N -0.881 121.962 122.820 0.038 0.000 2.014 159 A HA 0.140 4.460 4.320 -0.001 0.000 0.218 159 A C 2.146 179.746 177.584 0.027 0.000 1.163 159 A CA 1.580 53.636 52.037 0.031 0.000 0.652 159 A CB -0.493 18.524 19.000 0.028 0.000 0.808 159 A HN 0.331 nan 8.150 nan 0.000 0.449 160 V N -1.345 118.586 119.914 0.029 0.000 2.379 160 V HA -0.035 4.084 4.120 -0.001 0.000 0.243 160 V C 2.063 178.153 176.094 -0.007 0.000 1.035 160 V CA 1.719 64.025 62.300 0.010 0.000 1.035 160 V CB -0.172 31.666 31.823 0.025 0.000 0.673 160 V HN 0.490 nan 8.190 nan 0.000 0.457 161 L N -0.683 120.546 121.223 0.009 0.000 2.766 161 L HA 0.586 4.926 4.340 -0.001 0.000 0.242 161 L C 0.936 177.873 176.870 0.111 0.000 1.136 161 L CA 1.188 56.024 54.840 -0.007 0.000 0.933 161 L CB 0.103 42.133 42.059 -0.048 0.000 1.241 161 L HN 0.448 nan 8.230 nan 0.000 0.522 162 G N 0.327 109.189 108.800 0.102 0.000 2.512 162 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.240 162 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.240 162 G C 0.695 175.675 174.900 0.134 0.000 1.246 162 G CA 0.201 45.373 45.100 0.120 0.000 0.919 162 G HN 0.226 nan 8.290 nan 0.000 0.577 163 R N -0.482 120.101 120.500 0.137 0.000 2.310 163 R HA 0.164 4.503 4.340 -0.001 0.000 0.202 163 R C 0.786 177.160 176.300 0.122 0.000 0.933 163 R CA 0.031 56.192 56.100 0.101 0.000 1.054 163 R CB -0.313 30.029 30.300 0.070 0.000 0.985 163 R HN 0.503 nan 8.270 nan 0.000 0.489 164 Y N 2.162 122.524 120.300 0.104 0.000 2.620 164 Y HA 0.066 4.616 4.550 -0.001 0.000 0.330 164 Y C -1.687 174.264 175.900 0.085 0.000 1.186 164 Y CA -1.697 56.475 58.100 0.121 0.000 1.467 164 Y CB 1.084 39.706 38.460 0.269 0.000 1.262 164 Y HN 0.030 nan 8.280 nan 0.000 0.550 165 P HA -0.004 nan 4.420 nan 0.000 0.274 165 P C 0.491 177.576 177.300 -0.358 0.000 1.352 165 P CA 0.242 62.750 63.100 -0.987 0.000 0.947 165 P CB 0.703 31.826 31.700 -0.962 0.000 1.437 166 Q N 2.375 122.070 119.800 -0.176 0.000 2.050 166 Q HA -0.086 4.254 4.340 -0.001 0.000 0.202 166 Q C 0.844 176.815 176.000 -0.048 0.000 0.980 166 Q CA 1.470 57.221 55.803 -0.086 0.000 0.840 166 Q CB -0.959 27.752 28.738 -0.045 0.000 0.898 166 Q HN 0.281 nan 8.270 nan 0.000 0.424 167 S N -1.158 114.539 115.700 -0.006 0.000 2.601 167 S HA 0.247 4.716 4.470 -0.001 0.000 0.271 167 S C 1.194 175.842 174.600 0.080 0.000 1.305 167 S CA -0.338 57.883 58.200 0.036 0.000 1.022 167 S CB 1.553 64.791 63.200 0.063 0.000 0.940 167 S HN 0.103 nan 8.310 nan 0.000 0.525 168 V N 1.399 121.351 119.914 0.064 0.000 2.358 168 V HA -0.068 4.051 4.120 -0.001 0.000 0.246 168 V C 1.383 177.524 176.094 0.079 0.000 1.047 168 V CA 1.574 63.929 62.300 0.091 0.000 1.035 168 V CB -0.961 30.871 31.823 0.016 0.000 0.658 168 V HN 0.846 nan 8.190 nan 0.000 0.452 169 E N -1.050 119.143 120.200 -0.011 0.000 2.351 169 E HA 0.185 4.534 4.350 -0.001 0.000 0.255 169 E C -1.000 175.587 176.600 -0.022 0.000 1.188 169 E CA -0.614 55.684 56.400 -0.170 0.000 0.940 169 E CB 0.306 29.943 29.700 -0.105 0.000 1.094 169 E HN 0.361 nan 8.360 nan 0.000 0.474 170 Y N 1.062 121.386 120.300 0.040 0.000 2.623 170 Y HA 0.130 4.679 4.550 -0.001 0.000 0.341 170 Y C 0.298 176.234 175.900 0.059 0.000 1.292 170 Y CA -0.219 57.913 58.100 0.052 0.000 1.840 170 Y CB -0.677 37.771 38.460 -0.020 0.000 1.865 170 Y HN 0.245 nan 8.280 nan 0.000 0.440 171 M N 2.187 121.902 119.600 0.191 0.000 2.220 171 M HA 0.400 4.879 4.480 -0.001 0.000 0.343 171 M C 1.050 177.413 176.300 0.103 0.000 1.470 171 M CA 0.916 56.283 55.300 0.112 0.000 1.161 171 M CB 0.018 32.667 32.600 0.082 0.000 1.737 171 M HN 0.843 nan 8.290 nan 0.000 0.464 172 G N 3.021 111.871 108.800 0.085 0.000 2.157 172 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.239 172 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.239 172 G C 0.139 175.081 174.900 0.070 0.000 0.982 172 G CA 0.032 45.173 45.100 0.068 0.000 0.650 172 G HN 1.141 nan 8.290 nan 0.000 0.527 173 A N -0.133 122.742 122.820 0.092 0.000 2.466 173 A HA 0.545 4.865 4.320 -0.001 0.000 0.238 173 A C 0.946 178.552 177.584 0.036 0.000 1.074 173 A CA 0.619 52.696 52.037 0.067 0.000 0.774 173 A CB 0.185 19.238 19.000 0.088 0.000 1.015 173 A HN 0.356 nan 8.150 nan 0.000 0.498 174 N N 0.326 119.030 118.700 0.007 0.000 2.389 174 N HA 0.239 4.978 4.740 -0.001 0.000 0.260 174 N C -0.469 175.016 175.510 -0.040 0.000 1.191 174 N CA 0.206 53.249 53.050 -0.011 0.000 0.885 174 N CB 0.127 38.606 38.487 -0.013 0.000 1.162 174 N HN 0.748 nan 8.380 nan 0.000 0.512 175 I N -2.879 117.671 120.570 -0.034 0.000 3.002 175 I HA 0.928 5.097 4.170 -0.001 0.000 0.310 175 I C -1.024 175.097 176.117 0.008 0.000 1.087 175 I CA -1.154 60.119 61.300 -0.045 0.000 1.017 175 I CB 2.355 40.308 38.000 -0.080 0.000 1.226 175 I HN -0.211 nan 8.210 nan 0.000 0.443 176 A N 2.148 124.986 122.820 0.030 0.000 2.549 176 A HA 0.865 5.184 4.320 -0.001 0.000 0.297 176 A C -0.571 177.068 177.584 0.092 0.000 1.061 176 A CA -0.319 51.744 52.037 0.043 0.000 0.690 176 A CB 1.727 20.722 19.000 -0.007 0.000 1.287 176 A HN 0.962 nan 8.150 nan 0.000 0.402 177 T N -1.143 113.438 114.554 0.045 0.000 2.901 177 T HA 0.565 4.915 4.350 -0.001 0.000 0.293 177 T C 0.912 175.474 174.700 -0.229 0.000 1.084 177 T CA -0.652 61.474 62.100 0.043 0.000 1.008 177 T CB 1.316 70.264 68.868 0.133 0.000 1.170 177 T HN 0.440 nan 8.240 nan 0.000 0.509 178 M N 0.214 119.547 119.600 -0.444 0.000 2.288 178 M HA 0.194 4.673 4.480 -0.001 0.000 0.266 178 M C 0.478 176.672 176.300 -0.177 0.000 1.072 178 M CA 0.970 56.003 55.300 -0.445 0.000 1.132 178 M CB -0.263 31.949 32.600 -0.647 0.000 1.386 178 M HN 0.455 nan 8.290 nan 0.000 0.432 179 L N 0.315 121.444 121.223 -0.156 0.000 2.466 179 L HA 0.144 4.484 4.340 -0.001 0.000 0.257 179 L C 0.002 176.865 176.870 -0.012 0.000 1.189 179 L CA -0.260 54.489 54.840 -0.152 0.000 0.813 179 L CB 0.290 42.155 42.059 -0.324 0.000 1.118 179 L HN 0.023 nan 8.230 nan 0.000 0.471 180 D N -0.266 120.145 120.400 0.018 0.000 2.497 180 D HA 0.418 5.057 4.640 -0.001 0.000 0.243 180 D C -0.526 175.870 176.300 0.159 0.000 1.039 180 D CA -0.656 53.382 54.000 0.063 0.000 1.052 180 D CB 1.685 42.488 40.800 0.005 0.000 1.344 180 D HN 0.345 nan 8.370 nan 0.000 0.553 181 I N -1.173 119.423 120.570 0.043 0.000 2.938 181 I HA 0.248 4.418 4.170 -0.001 0.000 0.285 181 I C -1.522 174.638 176.117 0.071 0.000 1.182 181 I CA -1.134 60.167 61.300 0.002 0.000 1.388 181 I CB 0.407 38.278 38.000 -0.214 0.000 1.390 181 I HN 0.185 nan 8.210 nan 0.000 0.600 182 P HA -0.121 nan 4.420 nan 0.000 0.221 182 P C 1.111 178.421 177.300 0.016 0.000 1.150 182 P CA 1.288 64.416 63.100 0.047 0.000 0.800 182 P CB 0.105 31.747 31.700 -0.096 0.000 0.787 183 Q N 0.105 119.890 119.800 -0.025 0.000 2.364 183 Q HA -0.043 4.296 4.340 -0.001 0.000 0.207 183 Q C 1.822 177.801 176.000 -0.035 0.000 0.970 183 Q CA 1.151 56.936 55.803 -0.029 0.000 0.888 183 Q CB -0.490 28.226 28.738 -0.038 0.000 0.951 183 Q HN 0.319 nan 8.270 nan 0.000 0.469 184 K N -0.352 120.028 120.400 -0.033 0.000 2.487 184 K HA 0.046 4.366 4.320 -0.001 0.000 0.192 184 K C -0.469 176.100 176.600 -0.052 0.000 1.027 184 K CA -0.190 56.066 56.287 -0.052 0.000 1.054 184 K CB 0.245 32.709 32.500 -0.059 0.000 0.824 184 K HN 0.063 nan 8.250 nan 0.000 0.510 185 L N 1.936 123.147 121.223 -0.019 0.000 2.490 185 L HA -0.058 4.281 4.340 -0.001 0.000 0.274 185 L C 1.553 178.337 176.870 -0.144 0.000 1.201 185 L CA 0.771 55.595 54.840 -0.026 0.000 0.869 185 L CB 0.439 42.526 42.059 0.046 0.000 1.123 185 L HN 0.073 nan 8.230 nan 0.000 0.484 186 E N 1.859 121.873 120.200 -0.309 0.000 2.150 186 E HA 0.024 4.374 4.350 -0.001 0.000 0.193 186 E C 0.693 177.001 176.600 -0.486 0.000 0.985 186 E CA 0.917 57.048 56.400 -0.448 0.000 0.814 186 E CB 0.332 29.640 29.700 -0.655 0.000 0.752 186 E HN 0.785 nan 8.360 nan 0.000 0.466 187 G N 0.653 109.105 108.800 -0.579 0.000 2.695 187 G HA2 0.450 4.409 3.960 -0.001 0.000 0.290 187 G HA3 0.450 4.409 3.960 -0.001 0.000 0.290 187 G C -3.009 171.913 174.900 0.035 0.000 1.410 187 G CA -1.224 43.740 45.100 -0.226 0.000 0.844 187 G HN -0.225 nan 8.290 nan 0.000 0.478 188 P HA 0.299 nan 4.420 nan 0.000 0.266 188 P C 0.998 178.415 177.300 0.196 0.000 1.195 188 P CA 1.754 64.927 63.100 0.120 0.000 0.768 188 P CB 1.053 32.801 31.700 0.079 0.000 0.838 189 G N 1.109 110.007 108.800 0.163 0.000 2.176 189 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.253 189 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.253 189 G C 0.569 175.511 174.900 0.070 0.000 0.979 189 G CA -0.182 44.983 45.100 0.109 0.000 0.641 189 G HN 0.482 nan 8.290 nan 0.000 0.530 190 Y N 0.773 121.071 120.300 -0.004 0.000 2.490 190 Y HA 0.482 5.031 4.550 -0.001 0.000 0.281 190 Y C 2.633 178.509 175.900 -0.039 0.000 1.174 190 Y CA 1.102 59.185 58.100 -0.028 0.000 1.295 190 Y CB 0.091 38.531 38.460 -0.033 0.000 1.062 190 Y HN 0.417 nan 8.280 nan 0.000 0.522 191 A N -0.270 122.593 122.820 0.072 0.000 1.969 191 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 191 A C 1.945 179.448 177.584 -0.136 0.000 1.169 191 A CA 1.216 53.242 52.037 -0.017 0.000 0.635 191 A CB -0.728 18.247 19.000 -0.042 0.000 0.810 191 A HN 0.476 nan 8.150 nan 0.000 0.445 192 L N -1.072 120.068 121.223 -0.137 0.000 2.552 192 L HA -0.019 4.321 4.340 -0.001 0.000 0.227 192 L C 2.390 179.176 176.870 -0.140 0.000 1.146 192 L CA 0.374 55.117 54.840 -0.160 0.000 0.858 192 L CB -0.288 41.686 42.059 -0.142 0.000 0.969 192 L HN 0.346 nan 8.230 nan 0.000 0.451 193 R N -0.603 119.827 120.500 -0.117 0.000 2.223 193 R HA 0.027 4.366 4.340 -0.001 0.000 0.198 193 R C 0.727 176.999 176.300 -0.045 0.000 0.984 193 R CA 0.082 56.125 56.100 -0.095 0.000 1.018 193 R CB -0.083 30.150 30.300 -0.112 0.000 0.945 193 R HN 0.112 nan 8.270 nan 0.000 0.479 194 N N 1.552 120.231 118.700 -0.035 0.000 3.298 194 N HA 0.163 4.903 4.740 -0.001 0.000 0.292 194 N C -1.245 174.220 175.510 -0.075 0.000 1.271 194 N CA 0.123 53.151 53.050 -0.036 0.000 1.184 194 N CB -0.069 38.410 38.487 -0.013 0.000 1.452 194 N HN 0.110 nan 8.380 nan 0.000 0.534 195 I N 1.736 122.251 120.570 -0.092 0.000 2.468 195 I HA 0.207 4.377 4.170 -0.001 0.000 0.284 195 I C -0.143 175.886 176.117 -0.147 0.000 1.038 195 I CA -0.937 60.299 61.300 -0.106 0.000 1.083 195 I CB 1.438 39.361 38.000 -0.128 0.000 1.223 195 I HN 0.041 nan 8.210 nan 0.000 0.443 196 M N 5.458 124.896 119.600 -0.270 0.000 2.260 196 M HA 0.042 4.521 4.480 -0.001 0.000 0.348 196 M C 0.944 177.078 176.300 -0.276 0.000 1.342 196 M CA 0.656 55.726 55.300 -0.384 0.000 1.040 196 M CB 1.025 33.138 32.600 -0.812 0.000 1.810 196 M HN 0.481 nan 8.290 nan 0.000 0.453 197 V N 4.244 124.064 119.914 -0.157 0.000 2.278 197 V HA -0.370 3.749 4.120 -0.001 0.000 0.251 197 V C 1.856 177.907 176.094 -0.071 0.000 1.062 197 V CA 2.212 64.459 62.300 -0.087 0.000 1.038 197 V CB -0.840 30.959 31.823 -0.039 0.000 0.646 197 V HN 0.863 nan 8.190 nan 0.000 0.447 198 N N -0.844 117.800 118.700 -0.094 0.000 2.205 198 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 198 N C 1.665 177.202 175.510 0.045 0.000 1.015 198 N CA 1.300 54.335 53.050 -0.024 0.000 0.862 198 N CB -0.446 38.033 38.487 -0.014 0.000 0.986 198 N HN 0.595 nan 8.380 nan 0.000 0.429 199 H N -0.185 118.837 119.070 -0.080 0.000 2.389 199 H HA 0.077 4.632 4.556 -0.001 0.000 0.299 199 H C 2.183 177.435 175.328 -0.126 0.000 1.081 199 H CA 0.471 56.438 56.048 -0.135 0.000 1.345 199 H CB -0.523 29.108 29.762 -0.219 0.000 1.393 199 H HN -0.023 nan 8.280 nan 0.000 0.520 200 V N 0.279 120.202 119.914 0.014 0.000 2.343 200 V HA -0.184 3.936 4.120 -0.001 0.000 0.247 200 V C 2.630 178.731 176.094 0.011 0.000 1.051 200 V CA 1.324 63.612 62.300 -0.019 0.000 1.036 200 V CB -0.579 31.220 31.823 -0.041 0.000 0.654 200 V HN 0.199 nan 8.190 nan 0.000 0.451 201 V N 0.148 120.073 119.914 0.019 0.000 2.427 201 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 201 V C 2.633 178.753 176.094 0.043 0.000 1.051 201 V CA 1.891 64.209 62.300 0.030 0.000 1.048 201 V CB -0.966 30.875 31.823 0.029 0.000 0.666 201 V HN 0.555 nan 8.190 nan 0.000 0.456 202 A N 0.004 122.855 122.820 0.051 0.000 1.898 202 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 202 A C 2.411 180.036 177.584 0.068 0.000 1.181 202 A CA 1.782 53.854 52.037 0.058 0.000 0.620 202 A CB -0.721 18.316 19.000 0.063 0.000 0.819 202 A HN 0.542 nan 8.150 nan 0.000 0.442 203 A N -0.272 122.590 122.820 0.069 0.000 1.972 203 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 203 A C 2.165 179.823 177.584 0.124 0.000 1.169 203 A CA 2.209 54.319 52.037 0.122 0.000 0.635 203 A CB -1.067 18.002 19.000 0.116 0.000 0.810 203 A HN 0.790 nan 8.150 nan 0.000 0.446 204 T N -3.053 111.555 114.554 0.089 0.000 3.163 204 T HA 0.442 4.791 4.350 -0.001 0.000 0.252 204 T C 0.526 175.268 174.700 0.070 0.000 1.056 204 T CA 0.247 62.399 62.100 0.086 0.000 0.947 204 T CB -0.626 68.284 68.868 0.070 0.000 1.016 204 T HN 0.633 nan 8.240 nan 0.000 0.554 205 L N 0.577 121.840 121.223 0.066 0.000 3.843 205 L HA -0.285 4.054 4.340 -0.001 0.000 0.411 205 L C 0.596 177.493 176.870 0.045 0.000 1.205 205 L CA 0.728 55.600 54.840 0.054 0.000 0.945 205 L CB -2.159 39.932 42.059 0.053 0.000 1.929 205 L HN 0.519 nan 8.230 nan 0.000 0.934 206 K N -1.849 118.577 120.400 0.043 0.000 3.209 206 K HA -0.213 4.107 4.320 -0.001 0.000 0.289 206 K C 0.510 177.130 176.600 0.033 0.000 1.191 206 K CA 1.170 57.478 56.287 0.035 0.000 0.851 206 K CB -1.241 31.278 32.500 0.031 0.000 1.242 206 K HN 0.597 nan 8.250 nan 0.000 0.480 207 N N 1.653 120.377 118.700 0.039 0.000 2.442 207 N HA 0.046 4.785 4.740 -0.001 0.000 0.265 207 N C 0.645 176.176 175.510 0.035 0.000 1.138 207 N CA 0.733 53.806 53.050 0.039 0.000 0.956 207 N CB 1.048 39.563 38.487 0.047 0.000 1.067 207 N HN 0.071 nan 8.380 nan 0.000 0.474 208 T N 4.423 118.994 114.554 0.028 0.000 2.708 208 T HA -0.088 4.261 4.350 -0.001 0.000 0.266 208 T C 1.947 176.661 174.700 0.023 0.000 1.037 208 T CA 1.057 63.168 62.100 0.019 0.000 1.146 208 T CB -0.029 68.843 68.868 0.007 0.000 0.865 208 T HN 0.469 nan 8.240 nan 0.000 0.435 209 L N 0.800 122.045 121.223 0.036 0.000 2.083 209 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 209 L C 3.035 179.927 176.870 0.037 0.000 1.083 209 L CA 1.035 55.900 54.840 0.042 0.000 0.752 209 L CB -0.470 41.634 42.059 0.075 0.000 0.899 209 L HN 0.199 nan 8.230 nan 0.000 0.433 210 Q N -0.407 119.420 119.800 0.043 0.000 2.119 210 Q HA -0.119 4.221 4.340 -0.001 0.000 0.201 210 Q C 2.427 178.450 176.000 0.039 0.000 0.972 210 Q CA 1.546 57.378 55.803 0.048 0.000 0.847 210 Q CB -0.341 28.435 28.738 0.063 0.000 0.903 210 Q HN 0.536 nan 8.270 nan 0.000 0.433 211 A N 1.328 124.167 122.820 0.032 0.000 1.877 211 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 211 A C 2.358 179.944 177.584 0.003 0.000 1.186 211 A CA 1.932 53.980 52.037 0.019 0.000 0.620 211 A CB -0.703 18.307 19.000 0.018 0.000 0.822 211 A HN 0.359 nan 8.150 nan 0.000 0.443 212 A N -0.283 122.538 122.820 0.001 0.000 1.933 212 A HA 0.182 4.502 4.320 -0.001 0.000 0.218 212 A C 2.472 180.047 177.584 -0.016 0.000 1.175 212 A CA 2.038 54.067 52.037 -0.013 0.000 0.628 212 A CB -0.909 18.084 19.000 -0.012 0.000 0.814 212 A HN 1.009 nan 8.150 nan 0.000 0.444 213 A N -0.525 122.295 122.820 0.000 0.000 1.873 213 A HA 0.014 4.333 4.320 -0.001 0.000 0.215 213 A C 2.109 179.691 177.584 -0.003 0.000 1.186 213 A CA 1.655 53.692 52.037 0.000 0.000 0.616 213 A CB -0.629 18.383 19.000 0.020 0.000 0.823 213 A HN 0.619 nan 8.150 nan 0.000 0.442 214 L N -0.030 121.198 121.223 0.007 0.000 2.046 214 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 214 L C 2.621 179.467 176.870 -0.039 0.000 1.077 214 L CA 2.574 57.412 54.840 -0.002 0.000 0.747 214 L CB -0.856 41.208 42.059 0.009 0.000 0.896 214 L HN 0.368 nan 8.230 nan 0.000 0.432 215 S N -1.695 113.979 115.700 -0.044 0.000 2.370 215 S HA -0.208 4.261 4.470 -0.001 0.000 0.226 215 S C 1.899 176.450 174.600 -0.080 0.000 1.033 215 S CA 1.944 60.104 58.200 -0.067 0.000 1.011 215 S CB -0.447 62.716 63.200 -0.062 0.000 0.852 215 S HN 0.671 nan 8.310 nan 0.000 0.457 216 T N 2.202 116.712 114.554 -0.072 0.000 2.777 216 T HA 0.041 4.390 4.350 -0.001 0.000 0.266 216 T C 1.726 176.380 174.700 -0.077 0.000 1.040 216 T CA 1.472 63.517 62.100 -0.091 0.000 1.141 216 T CB -0.363 68.457 68.868 -0.080 0.000 0.868 216 T HN 0.400 nan 8.240 nan 0.000 0.444 217 I N 0.694 121.232 120.570 -0.053 0.000 2.179 217 I HA -0.142 4.028 4.170 -0.001 0.000 0.242 217 I C 2.233 178.314 176.117 -0.059 0.000 1.088 217 I CA 1.223 62.497 61.300 -0.043 0.000 1.357 217 I CB -0.370 37.616 38.000 -0.024 0.000 1.051 217 I HN 0.188 nan 8.210 nan 0.000 0.409 218 L N -0.101 121.076 121.223 -0.075 0.000 2.027 218 L HA -0.182 4.157 4.340 -0.001 0.000 0.206 218 L C 2.669 179.477 176.870 -0.104 0.000 1.074 218 L CA 1.208 55.991 54.840 -0.096 0.000 0.745 218 L CB -0.668 41.323 42.059 -0.114 0.000 0.898 218 L HN 0.216 nan 8.230 nan 0.000 0.433 219 E N -0.019 120.113 120.200 -0.113 0.000 2.051 219 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 219 E C 2.271 178.797 176.600 -0.125 0.000 0.991 219 E CA 1.110 57.426 56.400 -0.139 0.000 0.799 219 E CB -0.142 29.463 29.700 -0.157 0.000 0.748 219 E HN 0.473 nan 8.360 nan 0.000 0.449 220 Q N -0.164 119.584 119.800 -0.086 0.000 2.245 220 Q HA -0.012 4.328 4.340 -0.001 0.000 0.201 220 Q C 2.116 178.184 176.000 0.113 0.000 0.955 220 Q CA 0.837 56.639 55.803 -0.002 0.000 0.870 220 Q CB -0.326 28.426 28.738 0.024 0.000 0.945 220 Q HN 0.239 nan 8.270 nan 0.000 0.461 221 T N 1.292 115.872 114.554 0.044 0.000 2.821 221 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 221 T C 1.860 176.592 174.700 0.054 0.000 1.046 221 T CA 1.248 63.381 62.100 0.055 0.000 1.139 221 T CB -0.130 68.717 68.868 -0.037 0.000 0.871 221 T HN 0.386 nan 8.240 nan 0.000 0.454 222 A N 1.992 124.784 122.820 -0.047 0.000 1.940 222 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 222 A C 2.262 179.761 177.584 -0.142 0.000 1.176 222 A CA 1.344 53.311 52.037 -0.117 0.000 0.631 222 A CB -0.565 18.309 19.000 -0.209 0.000 0.814 222 A HN 0.314 nan 8.150 nan 0.000 0.446 223 M N -1.443 118.059 119.600 -0.163 0.000 2.202 223 M HA -0.089 4.390 4.480 -0.001 0.000 0.262 223 M C 1.910 178.016 176.300 -0.323 0.000 1.063 223 M CA 1.213 56.318 55.300 -0.324 0.000 1.097 223 M CB -1.573 30.698 32.600 -0.548 0.000 1.382 223 M HN 0.450 nan 8.290 nan 0.000 0.413 224 F N 0.743 120.588 119.950 -0.175 0.000 2.113 224 F HA -0.162 4.364 4.527 -0.001 0.000 0.297 224 F C 2.604 178.361 175.800 -0.072 0.000 1.103 224 F CA 1.658 59.598 58.000 -0.099 0.000 1.248 224 F CB -0.696 38.272 39.000 -0.053 0.000 0.999 224 F HN 0.268 nan 8.300 nan 0.000 0.475 225 E N 0.096 120.351 120.200 0.092 0.000 2.153 225 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 225 E C 2.029 178.633 176.600 0.007 0.000 0.988 225 E CA 1.163 57.591 56.400 0.046 0.000 0.811 225 E CB -0.162 29.551 29.700 0.023 0.000 0.746 225 E HN 0.374 nan 8.360 nan 0.000 0.466 226 M N -1.136 118.431 119.600 -0.056 0.000 2.562 226 M HA 0.077 4.556 4.480 -0.001 0.000 0.257 226 M C 1.413 177.687 176.300 -0.043 0.000 1.099 226 M CA 0.925 56.190 55.300 -0.058 0.000 1.099 226 M CB 0.631 33.147 32.600 -0.141 0.000 1.427 226 M HN 0.377 nan 8.290 nan 0.000 0.489 227 G N 0.127 108.890 108.800 -0.062 0.000 2.179 227 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 227 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 227 G C 0.463 175.304 174.900 -0.100 0.000 0.977 227 G CA 0.512 45.581 45.100 -0.052 0.000 0.641 227 G HN 0.393 nan 8.290 nan 0.000 0.533 228 D N 0.574 120.861 120.400 -0.189 0.000 2.144 228 D HA 0.150 4.789 4.640 -0.001 0.000 0.199 228 D C 2.327 178.459 176.300 -0.280 0.000 0.984 228 D CA 1.543 55.414 54.000 -0.215 0.000 0.834 228 D CB -0.310 40.315 40.800 -0.292 0.000 0.955 228 D HN 0.831 nan 8.370 nan 0.000 0.465 229 A N 0.494 122.968 122.820 -0.577 0.000 2.579 229 A HA 0.332 4.651 4.320 -0.001 0.000 0.273 229 A C 0.164 177.514 177.584 -0.391 0.000 1.363 229 A CA -0.239 51.395 52.037 -0.671 0.000 0.953 229 A CB 0.042 18.053 19.000 -1.648 0.000 1.034 229 A HN -0.042 nan 8.150 nan 0.000 0.536 230 V N -0.279 119.563 119.914 -0.120 0.000 2.483 230 V HA 0.670 4.789 4.120 -0.001 0.000 0.295 230 V C 1.218 177.358 176.094 0.077 0.000 1.035 230 V CA 0.534 62.840 62.300 0.010 0.000 0.896 230 V CB 0.652 32.490 31.823 0.025 0.000 0.986 230 V HN 1.112 nan 8.190 nan 0.000 0.447 231 G N 4.585 113.445 108.800 0.100 0.000 2.536 231 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.280 231 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.280 231 G C 1.175 176.119 174.900 0.073 0.000 1.152 231 G CA 0.403 45.554 45.100 0.087 0.000 0.970 231 G HN 1.537 nan 8.290 nan 0.000 0.549 232 A N -1.079 121.727 122.820 -0.023 0.000 1.978 232 A HA 0.285 4.605 4.320 -0.001 0.000 0.220 232 A C 1.955 179.369 177.584 -0.283 0.000 1.170 232 A CA 2.553 54.470 52.037 -0.201 0.000 0.636 232 A CB -0.367 18.400 19.000 -0.389 0.000 0.810 232 A HN 0.943 nan 8.150 nan 0.000 0.448 233 F N -0.998 119.021 119.950 0.115 0.000 2.639 233 F HA 0.230 4.757 4.527 -0.001 0.000 0.302 233 F C 1.687 177.580 175.800 0.155 0.000 1.097 233 F CA 0.053 58.140 58.000 0.144 0.000 1.294 233 F CB 0.088 39.219 39.000 0.219 0.000 1.027 233 F HN 0.337 nan 8.300 nan 0.000 0.550 234 E N 1.230 121.554 120.200 0.206 0.000 2.058 234 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 234 E C 2.457 179.112 176.600 0.092 0.000 0.997 234 E CA 1.394 57.894 56.400 0.167 0.000 0.801 234 E CB 0.065 29.946 29.700 0.302 0.000 0.746 234 E HN 0.379 nan 8.360 nan 0.000 0.450 235 R N 0.181 120.586 120.500 -0.158 0.000 2.081 235 R HA -0.195 4.144 4.340 -0.001 0.000 0.235 235 R C 2.607 178.840 176.300 -0.113 0.000 1.131 235 R CA 1.928 57.747 56.100 -0.468 0.000 0.960 235 R CB -0.310 29.495 30.300 -0.824 0.000 0.856 235 R HN 0.283 nan 8.270 nan 0.000 0.436 236 M N -0.686 118.924 119.600 0.016 0.000 2.108 236 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 236 M C 1.627 177.960 176.300 0.054 0.000 1.066 236 M CA 1.807 57.140 55.300 0.055 0.000 1.107 236 M CB -0.905 31.767 32.600 0.120 0.000 1.356 236 M HN 0.111 nan 8.290 nan 0.000 0.406 237 H N 0.778 119.940 119.070 0.153 0.000 2.326 237 H HA 0.017 4.572 4.556 -0.001 0.000 0.301 237 H C 2.273 177.672 175.328 0.119 0.000 1.081 237 H CA 2.171 58.281 56.048 0.104 0.000 1.334 237 H CB -0.423 29.316 29.762 -0.037 0.000 1.385 237 H HN 0.444 nan 8.280 nan 0.000 0.504 238 L N 0.428 121.799 121.223 0.246 0.000 2.046 238 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 238 L C 2.685 179.646 176.870 0.152 0.000 1.077 238 L CA 0.803 55.768 54.840 0.208 0.000 0.747 238 L CB -0.437 41.736 42.059 0.191 0.000 0.896 238 L HN 0.165 nan 8.230 nan 0.000 0.432 239 L N -0.631 120.679 121.223 0.144 0.000 2.131 239 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 239 L C 2.630 179.668 176.870 0.280 0.000 1.092 239 L CA 1.185 56.166 54.840 0.233 0.000 0.759 239 L CB -0.988 41.190 42.059 0.198 0.000 0.903 239 L HN 0.307 nan 8.230 nan 0.000 0.435 240 G N 0.177 109.115 108.800 0.230 0.000 2.404 240 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.215 240 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.215 240 G C 1.550 176.485 174.900 0.059 0.000 1.174 240 G CA 0.677 45.922 45.100 0.241 0.000 0.780 240 G HN 0.219 nan 8.290 nan 0.000 0.537 241 L N 1.597 122.830 121.223 0.017 0.000 1.990 241 L HA 0.006 4.346 4.340 -0.001 0.000 0.213 241 L C 3.014 179.886 176.870 0.003 0.000 1.072 241 L CA 2.512 57.349 54.840 -0.004 0.000 0.755 241 L CB -0.892 41.188 42.059 0.035 0.000 0.889 241 L HN 0.240 nan 8.230 nan 0.000 0.432 242 A N -1.599 121.235 122.820 0.022 0.000 1.858 242 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 242 A C 2.134 179.612 177.584 -0.177 0.000 1.190 242 A CA 2.043 54.024 52.037 -0.093 0.000 0.617 242 A CB -1.108 17.812 19.000 -0.133 0.000 0.827 242 A HN 0.586 nan 8.150 nan 0.000 0.443 243 Y N -1.045 119.261 120.300 0.009 0.000 2.365 243 Y HA -0.007 4.543 4.550 -0.001 0.000 0.293 243 Y C 2.611 178.486 175.900 -0.042 0.000 1.119 243 Y CA 1.491 59.576 58.100 -0.026 0.000 1.203 243 Y CB -0.040 38.398 38.460 -0.036 0.000 1.026 243 Y HN 0.433 nan 8.280 nan 0.000 0.549 244 Q N -0.969 118.890 119.800 0.099 0.000 2.250 244 Q HA 0.044 4.383 4.340 -0.001 0.000 0.200 244 Q C 1.952 177.945 176.000 -0.011 0.000 0.941 244 Q CA 1.030 56.853 55.803 0.034 0.000 0.872 244 Q CB 0.055 28.820 28.738 0.045 0.000 0.965 244 Q HN 0.478 nan 8.270 nan 0.000 0.480 245 G N -0.543 108.244 108.800 -0.022 0.000 2.848 245 G HA2 0.131 4.090 3.960 -0.001 0.000 0.213 245 G HA3 0.131 4.090 3.960 -0.001 0.000 0.213 245 G C 0.868 175.754 174.900 -0.024 0.000 1.101 245 G CA -0.169 44.912 45.100 -0.031 0.000 0.778 245 G HN 0.182 nan 8.290 nan 0.000 0.536 246 M N 0.585 120.162 119.600 -0.037 0.000 2.596 246 M HA 0.292 4.771 4.480 -0.001 0.000 0.364 246 M C 0.585 176.857 176.300 -0.047 0.000 1.158 246 M CA -0.384 54.895 55.300 -0.036 0.000 0.940 246 M CB 0.532 33.106 32.600 -0.043 0.000 1.388 246 M HN 0.080 nan 8.290 nan 0.000 0.522 247 N N 2.198 120.869 118.700 -0.049 0.000 2.727 247 N HA -0.158 4.581 4.740 -0.001 0.000 0.249 247 N C -0.365 175.077 175.510 -0.113 0.000 1.048 247 N CA 0.721 53.740 53.050 -0.052 0.000 0.714 247 N CB -0.508 37.977 38.487 -0.004 0.000 0.959 247 N HN 0.584 nan 8.380 nan 0.000 0.544 248 A N 0.585 123.261 122.820 -0.240 0.000 2.498 248 A HA 0.316 4.635 4.320 -0.001 0.000 0.239 248 A C 1.056 178.484 177.584 -0.260 0.000 1.068 248 A CA 0.718 52.539 52.037 -0.360 0.000 0.766 248 A CB 0.150 18.602 19.000 -0.913 0.000 1.003 248 A HN 0.571 nan 8.150 nan 0.000 0.497 249 D N 0.084 120.462 120.400 -0.037 0.000 3.059 249 D HA -0.209 4.430 4.640 -0.001 0.000 0.220 249 D C 0.488 176.650 176.300 -0.230 0.000 1.169 249 D CA 1.842 55.874 54.000 0.054 0.000 0.902 249 D CB -1.413 39.468 40.800 0.135 0.000 1.116 249 D HN 0.869 nan 8.370 nan 0.000 0.417 250 N N -1.660 116.714 118.700 -0.543 0.000 2.708 250 N HA -0.247 4.492 4.740 -0.001 0.000 0.251 250 N C 0.898 176.276 175.510 -0.220 0.000 1.123 250 N CA 0.981 53.642 53.050 -0.650 0.000 0.739 250 N CB -1.010 36.764 38.487 -1.190 0.000 1.113 250 N HN 0.421 nan 8.380 nan 0.000 0.561 251 L N -0.527 120.621 121.223 -0.126 0.000 2.005 251 L HA 0.020 4.359 4.340 -0.001 0.000 0.207 251 L C 1.971 178.812 176.870 -0.047 0.000 1.072 251 L CA 1.731 56.522 54.840 -0.082 0.000 0.744 251 L CB -0.767 41.228 42.059 -0.106 0.000 0.895 251 L HN 0.135 nan 8.230 nan 0.000 0.433 252 V N -0.428 119.470 119.914 -0.027 0.000 2.255 252 V HA -0.334 3.785 4.120 -0.001 0.000 0.247 252 V C 2.376 178.468 176.094 -0.003 0.000 1.051 252 V CA 2.268 64.556 62.300 -0.020 0.000 1.018 252 V CB -0.903 30.913 31.823 -0.011 0.000 0.641 252 V HN 0.521 nan 8.190 nan 0.000 0.445 253 F N 1.320 121.197 119.950 -0.122 0.000 2.120 253 F HA -0.231 4.295 4.527 -0.001 0.000 0.300 253 F C 2.182 177.926 175.800 -0.094 0.000 1.095 253 F CA 2.222 60.156 58.000 -0.110 0.000 1.249 253 F CB -0.329 38.581 39.000 -0.150 0.000 0.995 253 F HN 0.222 nan 8.300 nan 0.000 0.480 254 D N 0.069 120.550 120.400 0.135 0.000 2.149 254 D HA -0.097 4.543 4.640 -0.001 0.000 0.201 254 D C 2.429 178.722 176.300 -0.012 0.000 0.972 254 D CA 1.097 55.142 54.000 0.076 0.000 0.835 254 D CB -0.373 40.455 40.800 0.047 0.000 0.966 254 D HN 0.310 nan 8.370 nan 0.000 0.476 255 L N 0.101 121.306 121.223 -0.031 0.000 2.046 255 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 255 L C 2.489 179.319 176.870 -0.067 0.000 1.077 255 L CA 0.642 55.460 54.840 -0.037 0.000 0.747 255 L CB -0.408 41.635 42.059 -0.027 0.000 0.896 255 L HN -0.058 nan 8.230 nan 0.000 0.432 256 V N -0.016 119.825 119.914 -0.122 0.000 2.358 256 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 256 V C 2.580 178.567 176.094 -0.178 0.000 1.047 256 V CA 1.833 64.036 62.300 -0.160 0.000 1.035 256 V CB -0.517 31.163 31.823 -0.239 0.000 0.658 256 V HN 0.432 nan 8.190 nan 0.000 0.452 257 K N 0.378 120.639 120.400 -0.231 0.000 2.063 257 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 257 K C 2.060 178.615 176.600 -0.077 0.000 1.048 257 K CA 1.689 57.875 56.287 -0.169 0.000 0.928 257 K CB -0.298 32.127 32.500 -0.126 0.000 0.713 257 K HN 0.451 nan 8.250 nan 0.000 0.442 258 A N 0.630 123.420 122.820 -0.049 0.000 2.119 258 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 258 A C 1.329 178.901 177.584 -0.020 0.000 1.153 258 A CA 1.076 53.100 52.037 -0.021 0.000 0.692 258 A CB -0.076 18.921 19.000 -0.004 0.000 0.799 258 A HN 0.376 nan 8.150 nan 0.000 0.458 259 N N -1.116 117.565 118.700 -0.032 0.000 2.171 259 N HA 0.039 4.778 4.740 -0.001 0.000 0.212 259 N C 1.525 177.019 175.510 -0.028 0.000 1.184 259 N CA 0.739 53.777 53.050 -0.020 0.000 0.888 259 N CB 0.541 39.023 38.487 -0.008 0.000 1.038 259 N HN 0.409 nan 8.380 nan 0.000 0.517 260 G N 1.528 110.299 108.800 -0.049 0.000 2.422 260 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 260 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 260 G C 1.652 176.531 174.900 -0.034 0.000 1.140 260 G CA 0.625 45.693 45.100 -0.052 0.000 0.775 260 G HN 0.214 nan 8.290 nan 0.000 0.545 261 K N -0.018 120.365 120.400 -0.027 0.000 2.062 261 K HA 0.044 4.363 4.320 -0.001 0.000 0.205 261 K C 1.647 178.241 176.600 -0.010 0.000 1.051 261 K CA 1.344 57.620 56.287 -0.017 0.000 0.941 261 K CB 0.059 32.551 32.500 -0.013 0.000 0.719 261 K HN 0.312 nan 8.250 nan 0.000 0.440 262 E N -0.699 119.496 120.200 -0.007 0.000 2.712 262 E HA 0.109 4.459 4.350 -0.001 0.000 0.221 262 E C 0.161 176.761 176.600 0.001 0.000 0.943 262 E CA -0.404 55.995 56.400 -0.002 0.000 1.259 262 E CB 1.366 31.066 29.700 -0.000 0.000 1.167 262 E HN 0.208 nan 8.360 nan 0.000 0.569 263 G N 1.333 110.133 108.800 -0.000 0.000 2.634 263 G HA2 0.368 4.328 3.960 -0.001 0.000 0.255 263 G HA3 0.368 4.328 3.960 -0.001 0.000 0.255 263 G C 0.213 175.121 174.900 0.013 0.000 1.205 263 G CA 0.229 45.334 45.100 0.007 0.000 0.884 263 G HN 0.066 nan 8.290 nan 0.000 0.549 264 T N -3.446 111.123 114.554 0.025 0.000 2.838 264 T HA 0.389 4.738 4.350 -0.001 0.000 0.292 264 T C 1.199 175.934 174.700 0.059 0.000 1.113 264 T CA -0.182 61.939 62.100 0.035 0.000 1.008 264 T CB 1.282 70.168 68.868 0.030 0.000 1.259 264 T HN 0.238 nan 8.240 nan 0.000 0.520 265 V N 1.185 121.147 119.914 0.080 0.000 2.287 265 V HA -0.051 4.068 4.120 -0.001 0.000 0.248 265 V C 2.915 179.085 176.094 0.126 0.000 1.053 265 V CA 2.649 65.030 62.300 0.135 0.000 1.027 265 V CB -1.474 30.448 31.823 0.164 0.000 0.646 265 V HN 1.107 nan 8.190 nan 0.000 0.447 266 G N -0.055 108.793 108.800 0.081 0.000 2.432 266 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 266 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 266 G C 1.853 176.784 174.900 0.051 0.000 1.135 266 G CA 1.348 46.482 45.100 0.057 0.000 0.767 266 G HN 0.660 nan 8.290 nan 0.000 0.550 267 S N 0.039 115.768 115.700 0.049 0.000 2.406 267 S HA -0.030 4.439 4.470 -0.001 0.000 0.228 267 S C 2.256 176.887 174.600 0.053 0.000 1.020 267 S CA 1.222 59.447 58.200 0.041 0.000 0.965 267 S CB -0.246 62.972 63.200 0.030 0.000 0.798 267 S HN 0.085 nan 8.310 nan 0.000 0.488 268 V N 2.086 122.045 119.914 0.076 0.000 2.358 268 V HA -0.073 4.047 4.120 -0.001 0.000 0.246 268 V C 2.448 178.623 176.094 0.134 0.000 1.047 268 V CA 1.636 63.996 62.300 0.099 0.000 1.035 268 V CB -0.742 31.155 31.823 0.123 0.000 0.658 268 V HN 0.487 nan 8.190 nan 0.000 0.452 269 I N 0.590 121.238 120.570 0.130 0.000 2.151 269 I HA -0.313 3.857 4.170 -0.001 0.000 0.243 269 I C 2.675 178.817 176.117 0.040 0.000 1.080 269 I CA 1.743 63.070 61.300 0.046 0.000 1.339 269 I CB -0.576 37.382 38.000 -0.069 0.000 1.039 269 I HN 0.314 nan 8.210 nan 0.000 0.409 270 A N 0.277 123.118 122.820 0.034 0.000 1.902 270 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 270 A C 1.934 179.536 177.584 0.031 0.000 1.181 270 A CA 2.174 54.224 52.037 0.022 0.000 0.623 270 A CB -0.596 18.418 19.000 0.023 0.000 0.818 270 A HN 0.353 nan 8.150 nan 0.000 0.443 271 D N -0.381 120.046 120.400 0.045 0.000 2.144 271 D HA -0.113 4.526 4.640 -0.001 0.000 0.200 271 D C 1.870 178.209 176.300 0.065 0.000 0.978 271 D CA 0.679 54.708 54.000 0.047 0.000 0.833 271 D CB -0.277 40.548 40.800 0.042 0.000 0.961 271 D HN 0.298 nan 8.370 nan 0.000 0.470 272 L N 0.802 122.079 121.223 0.090 0.000 2.056 272 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 272 L C 2.058 179.023 176.870 0.160 0.000 1.078 272 L CA 1.143 56.058 54.840 0.126 0.000 0.749 272 L CB -0.585 41.568 42.059 0.156 0.000 0.901 272 L HN -0.070 nan 8.230 nan 0.000 0.433 273 V N 0.504 120.482 119.914 0.107 0.000 2.332 273 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 273 V C 2.647 178.727 176.094 -0.023 0.000 1.055 273 V CA 2.059 64.372 62.300 0.021 0.000 1.038 273 V CB -0.606 31.154 31.823 -0.106 0.000 0.651 273 V HN 0.543 nan 8.190 nan 0.000 0.450 274 E N 0.377 120.583 120.200 0.009 0.000 2.072 274 E HA -0.288 4.061 4.350 -0.001 0.000 0.191 274 E C 2.363 178.999 176.600 0.060 0.000 0.985 274 E CA 1.372 57.784 56.400 0.020 0.000 0.801 274 E CB -0.041 29.676 29.700 0.029 0.000 0.750 274 E HN 0.428 nan 8.360 nan 0.000 0.452 275 R N 0.798 121.359 120.500 0.103 0.000 2.092 275 R HA -0.032 4.307 4.340 -0.001 0.000 0.231 275 R C 2.009 178.449 176.300 0.234 0.000 1.119 275 R CA 1.704 57.897 56.100 0.155 0.000 0.970 275 R CB -0.788 29.599 30.300 0.146 0.000 0.864 275 R HN 0.201 nan 8.270 nan 0.000 0.440 276 A N 0.660 123.634 122.820 0.256 0.000 1.902 276 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 276 A C 2.063 179.658 177.584 0.020 0.000 1.181 276 A CA 1.524 53.653 52.037 0.153 0.000 0.623 276 A CB -0.748 18.412 19.000 0.267 0.000 0.818 276 A HN 0.374 nan 8.150 nan 0.000 0.443 277 L N 0.257 121.486 121.223 0.011 0.000 2.017 277 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 277 L C 2.414 179.302 176.870 0.031 0.000 1.073 277 L CA 2.721 57.563 54.840 0.004 0.000 0.745 277 L CB -0.638 41.424 42.059 0.006 0.000 0.894 277 L HN 0.636 nan 8.230 nan 0.000 0.432 278 E N -0.865 119.366 120.200 0.053 0.000 2.118 278 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 278 E C 1.115 177.754 176.600 0.064 0.000 0.992 278 E CA 1.626 58.062 56.400 0.060 0.000 0.804 278 E CB -0.142 29.601 29.700 0.071 0.000 0.741 278 E HN 0.552 nan 8.360 nan 0.000 0.458 279 D N -0.818 119.631 120.400 0.081 0.000 2.363 279 D HA 0.052 4.692 4.640 -0.001 0.000 0.226 279 D C 1.143 177.446 176.300 0.005 0.000 1.020 279 D CA 1.010 55.052 54.000 0.071 0.000 0.892 279 D CB 0.379 41.271 40.800 0.154 0.000 0.900 279 D HN 0.448 nan 8.370 nan 0.000 0.531 280 G N 0.147 108.940 108.800 -0.012 0.000 2.159 280 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.256 280 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.256 280 G C 1.249 176.107 174.900 -0.071 0.000 0.977 280 G CA 0.438 45.522 45.100 -0.027 0.000 0.652 280 G HN 0.329 nan 8.290 nan 0.000 0.531 281 V N 0.810 120.637 119.914 -0.144 0.000 2.548 281 V HA 0.195 4.314 4.120 -0.001 0.000 0.249 281 V C 1.619 177.648 176.094 -0.109 0.000 1.055 281 V CA 2.056 64.237 62.300 -0.199 0.000 1.065 281 V CB -0.410 31.110 31.823 -0.505 0.000 0.681 281 V HN 0.781 nan 8.190 nan 0.000 0.462 282 I N -1.414 119.095 120.570 -0.102 0.000 3.108 282 I HA 0.723 4.892 4.170 -0.001 0.000 0.312 282 I C -0.853 175.253 176.117 -0.019 0.000 1.095 282 I CA -1.076 60.154 61.300 -0.117 0.000 1.000 282 I CB 2.457 40.291 38.000 -0.278 0.000 1.229 282 I HN 0.105 nan 8.210 nan 0.000 0.454 283 K N 1.701 122.121 120.400 0.035 0.000 2.555 283 K HA 0.612 4.932 4.320 -0.001 0.000 0.279 283 K C -1.683 174.933 176.600 0.026 0.000 0.986 283 K CA -0.983 55.339 56.287 0.057 0.000 0.880 283 K CB 2.070 34.563 32.500 -0.012 0.000 1.474 283 K HN 0.406 nan 8.250 nan 0.000 0.433 284 V N 2.039 121.883 119.914 -0.118 0.000 2.521 284 V HA -0.023 4.096 4.120 -0.001 0.000 0.286 284 V C 1.314 177.276 176.094 -0.220 0.000 1.034 284 V CA 0.320 62.400 62.300 -0.366 0.000 1.045 284 V CB 0.791 32.381 31.823 -0.389 0.000 0.974 284 V HN 1.020 nan 8.190 nan 0.000 0.480 285 E N 4.147 124.215 120.200 -0.220 0.000 2.201 285 E HA 0.126 4.475 4.350 -0.001 0.000 0.193 285 E C 0.729 177.255 176.600 -0.123 0.000 0.957 285 E CA 0.341 56.658 56.400 -0.138 0.000 0.858 285 E CB 0.491 30.121 29.700 -0.117 0.000 0.816 285 E HN 0.644 nan 8.360 nan 0.000 0.475 286 K N 0.251 120.564 120.400 -0.145 0.000 2.562 286 K HA 0.161 4.480 4.320 -0.001 0.000 0.267 286 K C -1.692 174.845 176.600 -0.106 0.000 0.938 286 K CA -0.638 55.592 56.287 -0.095 0.000 0.840 286 K CB 1.739 34.205 32.500 -0.057 0.000 1.390 286 K HN -0.143 nan 8.250 nan 0.000 0.428 287 E N 4.174 124.332 120.200 -0.069 0.000 2.133 287 E HA 0.284 4.634 4.350 -0.001 0.000 0.274 287 E C -0.173 176.429 176.600 0.004 0.000 0.930 287 E CA -0.445 55.928 56.400 -0.046 0.000 0.770 287 E CB 1.595 31.265 29.700 -0.050 0.000 1.104 287 E HN 0.460 nan 8.360 nan 0.000 0.403 288 L N 0.669 121.930 121.223 0.063 0.000 2.891 288 L HA 0.333 4.672 4.340 -0.001 0.000 0.216 288 L C 0.725 177.634 176.870 0.066 0.000 1.209 288 L CA -0.676 54.206 54.840 0.069 0.000 0.957 288 L CB 0.345 42.463 42.059 0.098 0.000 1.876 288 L HN 0.311 nan 8.230 nan 0.000 0.532 289 T N 0.809 115.396 114.554 0.054 0.000 2.743 289 T HA 0.047 4.396 4.350 -0.001 0.000 0.290 289 T C -0.539 174.208 174.700 0.079 0.000 0.908 289 T CA -0.082 62.043 62.100 0.042 0.000 1.092 289 T CB -0.331 68.549 68.868 0.019 0.000 0.882 289 T HN 0.518 nan 8.240 nan 0.000 0.531 290 D N 2.154 122.595 120.400 0.067 0.000 2.689 290 D HA -0.212 4.427 4.640 -0.001 0.000 0.237 290 D C -0.615 175.778 176.300 0.154 0.000 1.148 290 D CA 1.097 55.143 54.000 0.076 0.000 0.656 290 D CB -1.110 39.728 40.800 0.064 0.000 1.050 290 D HN 0.742 nan 8.370 nan 0.000 0.426 291 Y N -0.397 119.891 120.300 -0.022 0.000 2.299 291 Y HA 0.261 4.810 4.550 -0.001 0.000 0.318 291 Y C -1.028 174.834 175.900 -0.064 0.000 1.205 291 Y CA -0.909 57.181 58.100 -0.018 0.000 1.106 291 Y CB 1.063 39.522 38.460 -0.002 0.000 1.246 291 Y HN -0.240 nan 8.280 nan 0.000 0.415 292 K N 5.292 125.404 120.400 -0.481 0.000 2.227 292 K HA 0.568 4.887 4.320 -0.001 0.000 0.280 292 K C -1.069 175.162 176.600 -0.616 0.000 1.041 292 K CA -0.818 55.168 56.287 -0.502 0.000 0.905 292 K CB 1.663 33.789 32.500 -0.623 0.000 1.068 292 K HN 0.374 nan 8.250 nan 0.000 0.470 293 V N 4.955 124.662 119.914 -0.345 0.000 2.385 293 V HA 0.153 4.272 4.120 -0.001 0.000 0.269 293 V C -0.525 175.353 176.094 -0.359 0.000 1.043 293 V CA -0.715 61.487 62.300 -0.163 0.000 0.906 293 V CB -0.388 31.427 31.823 -0.013 0.000 0.995 293 V HN 0.540 nan 8.190 nan 0.000 0.467 294 Y N 2.823 123.013 120.300 -0.184 0.000 2.307 294 Y HA 0.667 5.217 4.550 -0.001 0.000 0.324 294 Y C 0.970 176.722 175.900 -0.247 0.000 1.238 294 Y CA 0.233 58.193 58.100 -0.234 0.000 1.280 294 Y CB 1.381 39.644 38.460 -0.328 0.000 1.248 294 Y HN 0.710 nan 8.280 nan 0.000 0.508 295 G N -0.222 108.528 108.800 -0.084 0.000 2.658 295 G HA2 0.562 4.521 3.960 -0.001 0.000 0.292 295 G HA3 0.562 4.521 3.960 -0.001 0.000 0.292 295 G C -1.446 173.361 174.900 -0.155 0.000 1.320 295 G CA -0.789 44.232 45.100 -0.133 0.000 0.933 295 G HN 0.537 nan 8.290 nan 0.000 0.476 296 T N -1.293 113.174 114.554 -0.145 0.000 2.916 296 T HA 0.422 4.771 4.350 -0.001 0.000 0.305 296 T C -0.393 174.272 174.700 -0.059 0.000 1.119 296 T CA -0.218 61.818 62.100 -0.106 0.000 1.008 296 T CB 1.784 70.584 68.868 -0.114 0.000 1.129 296 T HN 0.560 nan 8.240 nan 0.000 0.480 297 D N 1.819 122.196 120.400 -0.039 0.000 2.339 297 D HA 0.182 4.821 4.640 -0.001 0.000 0.217 297 D C 0.031 176.328 176.300 -0.005 0.000 1.050 297 D CA 0.037 54.023 54.000 -0.023 0.000 0.856 297 D CB 0.378 41.166 40.800 -0.019 0.000 0.922 297 D HN 0.406 nan 8.370 nan 0.000 0.518 298 D N 0.311 120.717 120.400 0.010 0.000 2.381 298 D HA 0.133 4.772 4.640 -0.001 0.000 0.245 298 D C 0.887 177.239 176.300 0.088 0.000 1.297 298 D CA -0.427 53.592 54.000 0.032 0.000 0.931 298 D CB 0.464 41.272 40.800 0.013 0.000 1.334 298 D HN -0.039 nan 8.370 nan 0.000 0.535 299 L N 1.628 122.913 121.223 0.103 0.000 2.141 299 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 299 L C 2.426 179.442 176.870 0.245 0.000 1.094 299 L CA 1.389 56.355 54.840 0.211 0.000 0.763 299 L CB -0.083 42.064 42.059 0.146 0.000 0.908 299 L HN 0.410 nan 8.230 nan 0.000 0.437 300 A N -0.606 122.310 122.820 0.160 0.000 1.933 300 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 300 A C 2.193 179.809 177.584 0.053 0.000 1.175 300 A CA 1.966 54.069 52.037 0.110 0.000 0.628 300 A CB -0.392 18.645 19.000 0.062 0.000 0.814 300 A HN 0.373 nan 8.150 nan 0.000 0.444 301 M N -1.183 118.443 119.600 0.043 0.000 2.236 301 M HA 0.008 4.487 4.480 -0.001 0.000 0.266 301 M C 1.872 178.151 176.300 -0.034 0.000 1.070 301 M CA 1.159 56.446 55.300 -0.022 0.000 1.137 301 M CB -0.490 32.071 32.600 -0.064 0.000 1.378 301 M HN 0.692 nan 8.290 nan 0.000 0.426 302 W N 0.759 121.989 121.300 -0.115 0.000 2.335 302 W HA -0.300 4.359 4.660 -0.001 0.000 0.311 302 W C 1.708 178.221 176.519 -0.011 0.000 1.213 302 W CA 1.922 59.211 57.345 -0.093 0.000 1.274 302 W CB -0.789 28.636 29.460 -0.059 0.000 1.148 302 W HN 0.419 nan 8.180 nan 0.000 0.498 303 N N 1.075 119.607 118.700 -0.280 0.000 2.104 303 N HA -0.189 4.550 4.740 -0.001 0.000 0.190 303 N C 1.972 177.244 175.510 -0.397 0.000 1.024 303 N CA 2.880 55.654 53.050 -0.460 0.000 0.853 303 N CB -0.738 37.556 38.487 -0.321 0.000 1.008 303 N HN 0.142 nan 8.380 nan 0.000 0.424 304 A N -0.843 121.867 122.820 -0.182 0.000 1.898 304 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 304 A C 1.934 179.449 177.584 -0.114 0.000 1.181 304 A CA 1.057 53.057 52.037 -0.061 0.000 0.620 304 A CB -1.033 17.969 19.000 0.003 0.000 0.819 304 A HN 0.434 nan 8.150 nan 0.000 0.442 305 Y N -0.022 120.031 120.300 -0.413 0.000 2.145 305 Y HA -0.099 4.451 4.550 -0.001 0.000 0.286 305 Y C 2.962 178.642 175.900 -0.367 0.000 1.145 305 Y CA 0.640 58.525 58.100 -0.358 0.000 1.148 305 Y CB -0.850 37.450 38.460 -0.266 0.000 0.981 305 Y HN 0.324 nan 8.280 nan 0.000 0.507 306 A N -0.229 122.279 122.820 -0.521 0.000 1.933 306 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 306 A C 2.460 179.918 177.584 -0.209 0.000 1.175 306 A CA 1.788 53.535 52.037 -0.485 0.000 0.628 306 A CB -1.182 17.268 19.000 -0.918 0.000 0.814 306 A HN 0.397 nan 8.150 nan 0.000 0.444 307 A N -0.153 122.530 122.820 -0.229 0.000 1.933 307 A HA 0.177 4.496 4.320 -0.001 0.000 0.218 307 A C 2.484 180.000 177.584 -0.114 0.000 1.175 307 A CA 1.977 53.944 52.037 -0.117 0.000 0.628 307 A CB -0.930 18.106 19.000 0.060 0.000 0.814 307 A HN 1.017 nan 8.150 nan 0.000 0.444 308 A N -0.419 122.348 122.820 -0.088 0.000 1.902 308 A HA 0.140 4.459 4.320 -0.001 0.000 0.217 308 A C 2.421 179.927 177.584 -0.130 0.000 1.181 308 A CA 1.857 53.847 52.037 -0.078 0.000 0.623 308 A CB -1.406 17.555 19.000 -0.065 0.000 0.818 308 A HN 0.735 nan 8.150 nan 0.000 0.443 309 G N -0.108 108.615 108.800 -0.128 0.000 2.442 309 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.219 309 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.219 309 G C 1.484 176.094 174.900 -0.484 0.000 1.141 309 G CA 1.284 46.324 45.100 -0.100 0.000 0.763 309 G HN 0.514 nan 8.290 nan 0.000 0.554 310 L N 0.096 120.798 121.223 -0.868 0.000 2.046 310 L HA 0.071 4.410 4.340 -0.001 0.000 0.208 310 L C 2.649 179.240 176.870 -0.466 0.000 1.077 310 L CA 2.400 56.553 54.840 -1.145 0.000 0.747 310 L CB -0.439 41.166 42.059 -0.757 0.000 0.896 310 L HN 0.279 nan 8.230 nan 0.000 0.432 311 M N -0.155 119.279 119.600 -0.277 0.000 2.086 311 M HA -0.074 4.406 4.480 -0.001 0.000 0.261 311 M C 2.198 178.419 176.300 -0.131 0.000 1.067 311 M CA 2.116 57.325 55.300 -0.151 0.000 1.116 311 M CB -0.776 31.766 32.600 -0.097 0.000 1.348 311 M HN 0.282 nan 8.290 nan 0.000 0.407 312 A N -0.196 122.542 122.820 -0.136 0.000 1.933 312 A HA 0.038 4.357 4.320 -0.001 0.000 0.218 312 A C 2.380 179.917 177.584 -0.080 0.000 1.175 312 A CA 2.069 54.048 52.037 -0.096 0.000 0.628 312 A CB -1.460 17.495 19.000 -0.074 0.000 0.814 312 A HN 0.670 nan 8.150 nan 0.000 0.444 313 A N -1.151 121.607 122.820 -0.104 0.000 1.972 313 A HA -0.066 4.254 4.320 -0.001 0.000 0.219 313 A C 2.276 179.845 177.584 -0.026 0.000 1.169 313 A CA 2.219 54.237 52.037 -0.033 0.000 0.635 313 A CB -1.118 17.892 19.000 0.017 0.000 0.810 313 A HN 0.428 nan 8.150 nan 0.000 0.446 314 T N -0.022 114.493 114.554 -0.065 0.000 2.777 314 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 314 T C 1.931 176.620 174.700 -0.019 0.000 1.040 314 T CA 1.768 63.853 62.100 -0.026 0.000 1.141 314 T CB -0.292 68.555 68.868 -0.034 0.000 0.868 314 T HN 0.460 nan 8.240 nan 0.000 0.444 315 M N 0.449 120.026 119.600 -0.039 0.000 2.159 315 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 315 M C 2.394 178.673 176.300 -0.034 0.000 1.063 315 M CA 1.168 56.445 55.300 -0.039 0.000 1.110 315 M CB -0.462 32.102 32.600 -0.060 0.000 1.374 315 M HN 0.083 nan 8.290 nan 0.000 0.411 316 V N 0.487 120.383 119.914 -0.031 0.000 2.307 316 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 316 V C 2.085 178.178 176.094 -0.003 0.000 1.045 316 V CA 1.978 64.266 62.300 -0.020 0.000 1.024 316 V CB -0.768 31.047 31.823 -0.013 0.000 0.651 316 V HN 0.478 nan 8.190 nan 0.000 0.449 317 N N 0.039 118.745 118.700 0.010 0.000 2.080 317 N HA -0.158 4.581 4.740 -0.001 0.000 0.189 317 N C 1.854 177.375 175.510 0.019 0.000 1.036 317 N CA 1.547 54.610 53.050 0.022 0.000 0.846 317 N CB -0.159 38.353 38.487 0.041 0.000 1.015 317 N HN 0.328 nan 8.380 nan 0.000 0.423 318 Q N -0.701 119.110 119.800 0.018 0.000 2.331 318 Q HA 0.262 4.601 4.340 -0.001 0.000 0.203 318 Q C 1.848 177.855 176.000 0.012 0.000 0.944 318 Q CA 0.961 56.776 55.803 0.021 0.000 0.892 318 Q CB -0.612 28.143 28.738 0.029 0.000 0.983 318 Q HN 0.455 nan 8.270 nan 0.000 0.482 319 G N 0.077 108.878 108.800 0.001 0.000 2.408 319 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 319 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 319 G C 1.413 176.310 174.900 -0.005 0.000 1.150 319 G CA 0.819 45.915 45.100 -0.007 0.000 0.776 319 G HN 0.442 nan 8.290 nan 0.000 0.542 320 A N 0.929 123.748 122.820 -0.002 0.000 1.929 320 A HA 0.420 4.740 4.320 -0.001 0.000 0.216 320 A C 2.671 180.257 177.584 0.004 0.000 1.176 320 A CA 1.902 53.938 52.037 -0.001 0.000 0.628 320 A CB -0.493 18.507 19.000 0.001 0.000 0.816 320 A HN 0.696 nan 8.150 nan 0.000 0.444 321 A N -1.517 121.308 122.820 0.009 0.000 2.119 321 A HA 0.135 4.454 4.320 -0.001 0.000 0.216 321 A C 1.117 178.708 177.584 0.012 0.000 1.152 321 A CA 0.472 52.516 52.037 0.012 0.000 0.708 321 A CB -0.188 18.823 19.000 0.018 0.000 0.805 321 A HN 0.347 nan 8.150 nan 0.000 0.460 322 R N -1.773 118.733 120.500 0.010 0.000 3.405 322 R HA -0.214 4.125 4.340 -0.001 0.000 0.258 322 R C -0.086 176.224 176.300 0.016 0.000 1.030 322 R CA 0.950 57.057 56.100 0.011 0.000 0.691 322 R CB -2.800 27.505 30.300 0.008 0.000 1.093 322 R HN 1.128 nan 8.270 nan 0.000 0.448 323 A N -1.183 121.650 122.820 0.021 0.000 2.429 323 A HA 0.737 5.057 4.320 -0.001 0.000 0.289 323 A C 0.715 178.319 177.584 0.034 0.000 1.043 323 A CA 0.072 52.125 52.037 0.026 0.000 0.722 323 A CB 1.655 20.669 19.000 0.024 0.000 1.243 323 A HN 0.212 nan 8.150 nan 0.000 0.415 324 A N 1.643 124.488 122.820 0.043 0.000 2.067 324 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 324 A C 1.883 179.501 177.584 0.058 0.000 1.156 324 A CA 1.409 53.481 52.037 0.058 0.000 0.683 324 A CB -0.449 18.598 19.000 0.078 0.000 0.808 324 A HN 1.002 nan 8.150 nan 0.000 0.455 325 Q N -0.600 119.223 119.800 0.039 0.000 2.152 325 Q HA -0.131 4.209 4.340 -0.001 0.000 0.206 325 Q C 1.698 177.714 176.000 0.027 0.000 0.985 325 Q CA 1.677 57.486 55.803 0.009 0.000 0.863 325 Q CB -0.930 27.798 28.738 -0.016 0.000 0.904 325 Q HN 0.404 nan 8.270 nan 0.000 0.422 326 G N 1.061 109.891 108.800 0.051 0.000 2.776 326 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.209 326 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.209 326 G C 1.292 176.212 174.900 0.033 0.000 1.145 326 G CA 0.368 45.498 45.100 0.051 0.000 0.791 326 G HN 0.269 nan 8.290 nan 0.000 0.530 327 V N 1.757 121.693 119.914 0.036 0.000 2.469 327 V HA -0.222 3.897 4.120 -0.001 0.000 0.251 327 V C 3.089 179.204 176.094 0.035 0.000 1.064 327 V CA 2.919 65.263 62.300 0.072 0.000 1.066 327 V CB -0.337 31.576 31.823 0.150 0.000 0.667 327 V HN 0.563 nan 8.190 nan 0.000 0.461 328 S N -1.180 114.397 115.700 -0.206 0.000 2.383 328 S HA -0.205 4.264 4.470 -0.001 0.000 0.227 328 S C 2.183 176.718 174.600 -0.107 0.000 1.026 328 S CA 1.845 59.808 58.200 -0.395 0.000 0.981 328 S CB -0.731 61.886 63.200 -0.971 0.000 0.818 328 S HN 0.607 nan 8.310 nan 0.000 0.472 329 S N 1.320 117.001 115.700 -0.031 0.000 2.368 329 S HA -0.097 4.372 4.470 -0.001 0.000 0.224 329 S C 1.959 176.653 174.600 0.157 0.000 1.029 329 S CA 1.766 60.032 58.200 0.110 0.000 0.988 329 S CB -1.203 62.072 63.200 0.125 0.000 0.838 329 S HN 0.712 nan 8.310 nan 0.000 0.462 330 T N 2.885 117.509 114.554 0.116 0.000 2.684 330 T HA -0.038 4.311 4.350 -0.001 0.000 0.267 330 T C 1.718 176.488 174.700 0.117 0.000 1.036 330 T CA 1.554 63.733 62.100 0.132 0.000 1.148 330 T CB -0.464 68.454 68.868 0.084 0.000 0.863 330 T HN 0.323 nan 8.240 nan 0.000 0.436 331 L N 0.137 121.404 121.223 0.073 0.000 2.131 331 L HA -0.010 4.329 4.340 -0.001 0.000 0.210 331 L C 2.396 179.278 176.870 0.020 0.000 1.092 331 L CA 0.837 55.716 54.840 0.064 0.000 0.759 331 L CB -0.438 41.687 42.059 0.109 0.000 0.903 331 L HN 0.251 nan 8.230 nan 0.000 0.435 332 L N -1.546 119.625 121.223 -0.086 0.000 1.993 332 L HA -0.207 4.132 4.340 -0.001 0.000 0.206 332 L C 2.412 179.058 176.870 -0.373 0.000 1.074 332 L CA 1.397 56.045 54.840 -0.319 0.000 0.746 332 L CB -0.224 41.492 42.059 -0.571 0.000 0.896 332 L HN 0.110 nan 8.230 nan 0.000 0.435 333 Y N -1.881 118.476 120.300 0.094 0.000 2.457 333 Y HA -0.206 4.343 4.550 -0.001 0.000 0.292 333 Y C 2.192 178.161 175.900 0.116 0.000 1.125 333 Y CA 0.843 58.997 58.100 0.089 0.000 1.254 333 Y CB -0.741 37.754 38.460 0.058 0.000 1.012 333 Y HN 0.252 nan 8.280 nan 0.000 0.555 334 Y N 1.309 121.672 120.300 0.104 0.000 2.114 334 Y HA -0.321 4.228 4.550 -0.001 0.000 0.282 334 Y C 2.073 178.010 175.900 0.063 0.000 1.165 334 Y CA 1.986 60.132 58.100 0.077 0.000 1.148 334 Y CB -0.427 38.055 38.460 0.037 0.000 0.972 334 Y HN 0.055 nan 8.280 nan 0.000 0.504 335 N N 0.096 118.890 118.700 0.157 0.000 2.171 335 N HA -0.160 4.579 4.740 -0.001 0.000 0.184 335 N C 1.481 177.009 175.510 0.029 0.000 1.021 335 N CA 1.536 54.629 53.050 0.071 0.000 0.854 335 N CB -0.534 38.010 38.487 0.095 0.000 0.994 335 N HN 0.483 nan 8.380 nan 0.000 0.426 336 D N 1.061 121.495 120.400 0.056 0.000 2.097 336 D HA -0.026 4.614 4.640 -0.001 0.000 0.197 336 D C 2.219 178.668 176.300 0.248 0.000 0.984 336 D CA 0.690 54.787 54.000 0.162 0.000 0.826 336 D CB -0.104 40.793 40.800 0.162 0.000 0.973 336 D HN 0.107 nan 8.370 nan 0.000 0.460 337 L N 0.196 121.532 121.223 0.189 0.000 2.046 337 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 337 L C 2.682 179.599 176.870 0.079 0.000 1.077 337 L CA 0.737 55.674 54.840 0.162 0.000 0.747 337 L CB -0.319 41.795 42.059 0.092 0.000 0.896 337 L HN 0.145 nan 8.230 nan 0.000 0.432 338 I N -0.337 120.193 120.570 -0.067 0.000 2.394 338 I HA -0.270 3.899 4.170 -0.001 0.000 0.251 338 I C 2.343 178.469 176.117 0.016 0.000 1.136 338 I CA 1.283 62.536 61.300 -0.078 0.000 1.425 338 I CB 0.082 37.946 38.000 -0.227 0.000 1.079 338 I HN 0.321 nan 8.210 nan 0.000 0.425 339 E N 0.067 120.252 120.200 -0.025 0.000 2.072 339 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 339 E C 1.926 178.365 176.600 -0.268 0.000 0.985 339 E CA 1.297 57.599 56.400 -0.162 0.000 0.801 339 E CB -0.112 29.387 29.700 -0.335 0.000 0.750 339 E HN 0.450 nan 8.360 nan 0.000 0.452 340 F N 0.843 120.851 119.950 0.098 0.000 2.558 340 F HA -0.030 4.496 4.527 -0.001 0.000 0.298 340 F C 2.289 178.217 175.800 0.214 0.000 1.119 340 F CA 0.690 58.772 58.000 0.137 0.000 1.451 340 F CB 0.040 39.094 39.000 0.091 0.000 1.091 340 F HN -0.045 nan 8.300 nan 0.000 0.563 341 E N 0.275 120.618 120.200 0.239 0.000 2.152 341 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 341 E C 1.967 178.618 176.600 0.085 0.000 0.983 341 E CA 1.911 58.403 56.400 0.153 0.000 0.818 341 E CB -0.144 29.591 29.700 0.059 0.000 0.758 341 E HN 0.373 nan 8.360 nan 0.000 0.467 342 T N -5.860 108.740 114.554 0.077 0.000 2.989 342 T HA 0.328 4.677 4.350 -0.001 0.000 0.250 342 T C 1.593 176.357 174.700 0.107 0.000 0.981 342 T CA 0.423 62.553 62.100 0.051 0.000 0.980 342 T CB 0.353 69.118 68.868 -0.172 0.000 1.133 342 T HN 0.269 nan 8.240 nan 0.000 0.489 343 G N 1.636 110.481 108.800 0.075 0.000 2.159 343 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.256 343 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.256 343 G C -0.121 174.736 174.900 -0.072 0.000 0.977 343 G CA 0.344 45.456 45.100 0.021 0.000 0.652 343 G HN 0.662 nan 8.290 nan 0.000 0.531 344 L N 1.999 123.150 121.223 -0.119 0.000 2.343 344 L HA 0.510 4.850 4.340 -0.001 0.000 0.275 344 L C -1.464 175.436 176.870 0.049 0.000 1.056 344 L CA -2.386 52.352 54.840 -0.169 0.000 0.804 344 L CB 1.605 43.326 42.059 -0.563 0.000 1.203 344 L HN -0.056 nan 8.230 nan 0.000 0.440 345 P HA 0.084 nan 4.420 nan 0.000 0.271 345 P C -0.579 176.950 177.300 0.381 0.000 1.218 345 P CA -0.382 62.851 63.100 0.221 0.000 0.780 345 P CB 1.122 32.963 31.700 0.234 0.000 0.901 346 S N 1.521 117.347 115.700 0.209 0.000 2.640 346 S HA 0.211 4.680 4.470 -0.001 0.000 0.262 346 S C 0.493 175.097 174.600 0.006 0.000 1.232 346 S CA -0.779 57.497 58.200 0.126 0.000 0.988 346 S CB -0.272 62.965 63.200 0.062 0.000 1.034 346 S HN 0.284 nan 8.310 nan 0.000 0.569 347 V N 1.978 121.824 119.914 -0.113 0.000 2.673 347 V HA 0.117 4.236 4.120 -0.001 0.000 0.303 347 V C 0.759 176.556 176.094 -0.494 0.000 1.046 347 V CA 0.958 63.041 62.300 -0.362 0.000 1.126 347 V CB -0.173 31.479 31.823 -0.286 0.000 0.934 347 V HN 1.079 nan 8.190 nan 0.000 0.487 348 D N 4.243 124.077 120.400 -0.944 0.000 2.837 348 D HA -0.262 4.377 4.640 -0.001 0.000 0.230 348 D C 0.066 175.991 176.300 -0.626 0.000 1.152 348 D CA 0.812 54.210 54.000 -1.003 0.000 0.736 348 D CB -0.953 39.500 40.800 -0.577 0.000 1.084 348 D HN 0.629 nan 8.370 nan 0.000 0.429 349 F N -2.318 117.551 119.950 -0.136 0.000 3.067 349 F HA -0.142 4.384 4.527 -0.001 0.000 0.279 349 F C 1.846 177.622 175.800 -0.039 0.000 0.945 349 F CA 1.699 59.666 58.000 -0.055 0.000 0.948 349 F CB -1.930 37.048 39.000 -0.036 0.000 0.898 349 F HN 0.446 nan 8.300 nan 0.000 0.746 350 G N -1.448 107.389 108.800 0.062 0.000 2.213 350 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.226 350 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.226 350 G C 1.232 176.139 174.900 0.011 0.000 0.992 350 G CA 0.199 45.323 45.100 0.039 0.000 0.632 350 G HN 0.494 nan 8.290 nan 0.000 0.511 351 K N 0.284 120.675 120.400 -0.014 0.000 2.097 351 K HA 0.183 4.502 4.320 -0.001 0.000 0.205 351 K C 2.482 179.097 176.600 0.025 0.000 1.050 351 K CA 1.435 57.730 56.287 0.013 0.000 0.938 351 K CB -0.099 32.405 32.500 0.007 0.000 0.718 351 K HN 0.328 nan 8.250 nan 0.000 0.442 352 V N 1.517 121.425 119.914 -0.010 0.000 2.307 352 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 352 V C 2.282 178.393 176.094 0.029 0.000 1.045 352 V CA 1.785 64.099 62.300 0.023 0.000 1.024 352 V CB -0.379 31.447 31.823 0.005 0.000 0.651 352 V HN 0.378 nan 8.190 nan 0.000 0.449 353 E N 0.375 120.580 120.200 0.008 0.000 2.058 353 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 353 E C 2.265 178.859 176.600 -0.009 0.000 0.997 353 E CA 1.552 57.944 56.400 -0.013 0.000 0.801 353 E CB -0.461 29.228 29.700 -0.018 0.000 0.746 353 E HN 0.582 nan 8.360 nan 0.000 0.450 354 G N -0.410 108.393 108.800 0.006 0.000 2.402 354 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 354 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 354 G C 1.609 176.525 174.900 0.027 0.000 1.162 354 G CA 1.200 46.300 45.100 -0.001 0.000 0.777 354 G HN 0.262 nan 8.290 nan 0.000 0.539 355 T N 1.719 116.320 114.554 0.078 0.000 2.699 355 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 355 T C 2.763 177.568 174.700 0.175 0.000 1.036 355 T CA 1.699 63.894 62.100 0.159 0.000 1.147 355 T CB -0.352 68.611 68.868 0.159 0.000 0.862 355 T HN 0.380 nan 8.240 nan 0.000 0.446 356 A N 0.627 123.526 122.820 0.131 0.000 1.969 356 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 356 A C 2.569 180.199 177.584 0.077 0.000 1.169 356 A CA 0.988 53.110 52.037 0.142 0.000 0.635 356 A CB -0.819 18.207 19.000 0.042 0.000 0.810 356 A HN 0.358 nan 8.150 nan 0.000 0.445 357 V N -0.124 119.812 119.914 0.036 0.000 2.261 357 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 357 V C 2.813 178.984 176.094 0.128 0.000 1.047 357 V CA 2.178 64.493 62.300 0.025 0.000 1.015 357 V CB -1.334 30.481 31.823 -0.013 0.000 0.642 357 V HN 0.590 nan 8.190 nan 0.000 0.446 358 G N -1.220 107.697 108.800 0.194 0.000 2.422 358 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 358 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 358 G C 1.519 176.725 174.900 0.511 0.000 1.140 358 G CA 0.770 46.110 45.100 0.400 0.000 0.775 358 G HN 0.460 nan 8.290 nan 0.000 0.545 359 F N 2.520 122.556 119.950 0.143 0.000 2.186 359 F HA -0.014 4.512 4.527 -0.001 0.000 0.299 359 F C 2.654 178.482 175.800 0.047 0.000 1.090 359 F CA 1.309 59.277 58.000 -0.053 0.000 1.307 359 F CB -0.591 38.267 39.000 -0.236 0.000 1.019 359 F HN 0.149 nan 8.300 nan 0.000 0.489 360 S N 0.673 116.339 115.700 -0.057 0.000 2.348 360 S HA -0.206 4.263 4.470 -0.001 0.000 0.221 360 S C 1.873 176.586 174.600 0.188 0.000 1.033 360 S CA 1.440 59.599 58.200 -0.067 0.000 1.010 360 S CB -1.006 62.141 63.200 -0.088 0.000 0.891 360 S HN 0.525 nan 8.310 nan 0.000 0.442 361 F N 1.789 121.757 119.950 0.030 0.000 2.095 361 F HA -0.061 4.465 4.527 -0.001 0.000 0.298 361 F C 1.338 177.165 175.800 0.044 0.000 1.104 361 F CA 1.134 59.119 58.000 -0.024 0.000 1.232 361 F CB -0.620 38.282 39.000 -0.164 0.000 0.987 361 F HN 0.143 nan 8.300 nan 0.000 0.475 362 F N 0.430 120.363 119.950 -0.029 0.000 2.725 362 F HA 0.100 4.627 4.527 -0.001 0.000 0.303 362 F C 1.886 177.789 175.800 0.171 0.000 1.167 362 F CA 0.641 58.613 58.000 -0.047 0.000 1.403 362 F CB -0.685 38.416 39.000 0.169 0.000 1.077 362 F HN 0.148 nan 8.300 nan 0.000 0.537 363 S N -2.794 113.050 115.700 0.239 0.000 2.701 363 S HA 0.164 4.633 4.470 -0.001 0.000 0.242 363 S C 0.146 174.622 174.600 -0.206 0.000 1.025 363 S CA -0.173 58.073 58.200 0.076 0.000 1.016 363 S CB -0.434 62.754 63.200 -0.021 0.000 0.977 363 S HN 0.387 nan 8.310 nan 0.000 0.546 364 H N 1.476 120.545 119.070 -0.002 0.000 2.904 364 H HA 0.477 5.032 4.556 -0.001 0.000 0.242 364 H C 0.088 175.408 175.328 -0.013 0.000 1.193 364 H CA 0.101 56.148 56.048 -0.001 0.000 0.946 364 H CB 0.710 30.477 29.762 0.008 0.000 2.135 364 H HN 0.468 nan 8.280 nan 0.000 0.652 365 S N -0.317 115.388 115.700 0.008 0.000 2.720 365 S HA 0.329 4.798 4.470 -0.001 0.000 0.287 365 S C 0.826 175.342 174.600 -0.141 0.000 1.168 365 S CA -0.825 57.339 58.200 -0.059 0.000 0.832 365 S CB 0.852 63.967 63.200 -0.143 0.000 1.166 365 S HN 0.259 nan 8.310 nan 0.000 0.493 366 I N -1.977 118.415 120.570 -0.297 0.000 3.578 366 I HA 0.261 4.431 4.170 -0.001 0.000 0.295 366 I C 0.928 176.845 176.117 -0.334 0.000 1.280 366 I CA 0.346 61.438 61.300 -0.345 0.000 1.347 366 I CB -0.434 37.278 38.000 -0.479 0.000 1.051 366 I HN 0.582 nan 8.210 nan 0.000 0.460 367 Y N 2.508 122.772 120.300 -0.060 0.000 2.517 367 Y HA 0.487 5.036 4.550 -0.001 0.000 0.281 367 Y C 1.509 177.550 175.900 0.234 0.000 1.125 367 Y CA 0.451 58.593 58.100 0.071 0.000 1.283 367 Y CB 0.193 38.666 38.460 0.021 0.000 1.042 367 Y HN 0.389 nan 8.280 nan 0.000 0.547 368 G N -2.192 106.831 108.800 0.372 0.000 2.367 368 G HA2 0.402 4.361 3.960 -0.001 0.000 0.272 368 G HA3 0.402 4.361 3.960 -0.001 0.000 0.272 368 G C 0.135 175.210 174.900 0.291 0.000 1.271 368 G CA -0.184 45.089 45.100 0.288 0.000 0.893 368 G HN 0.592 nan 8.290 nan 0.000 0.485 369 G N -1.081 107.795 108.800 0.126 0.000 2.556 369 G HA2 0.462 4.422 3.960 -0.001 0.000 0.283 369 G HA3 0.462 4.422 3.960 -0.001 0.000 0.283 369 G C 1.457 176.291 174.900 -0.110 0.000 1.177 369 G CA 1.747 46.888 45.100 0.068 0.000 0.978 369 G HN 3.017 nan 8.290 nan 0.000 0.554 370 G N -2.436 106.387 108.800 0.039 0.000 2.356 370 G HA2 0.633 4.593 3.960 -0.001 0.000 0.266 370 G HA3 0.633 4.593 3.960 -0.001 0.000 0.266 370 G C 0.395 175.399 174.900 0.172 0.000 1.312 370 G CA 0.733 45.813 45.100 -0.034 0.000 0.922 370 G HN 2.287 nan 8.290 nan 0.000 0.480 371 G N -0.178 108.700 108.800 0.129 0.000 2.599 371 G HA2 0.520 4.479 3.960 -0.001 0.000 0.264 371 G HA3 0.520 4.479 3.960 -0.001 0.000 0.264 371 G C -0.941 174.194 174.900 0.392 0.000 1.200 371 G CA -0.185 45.045 45.100 0.216 0.000 0.896 371 G HN 0.411 nan 8.290 nan 0.000 0.536 372 P HA -0.104 nan 4.420 nan 0.000 0.216 372 P C 1.956 179.477 177.300 0.369 0.000 1.150 372 P CA 1.731 65.138 63.100 0.512 0.000 0.843 372 P CB 0.110 32.021 31.700 0.351 0.000 0.787 373 G N -0.125 108.799 108.800 0.206 0.000 2.559 373 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.216 373 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.216 373 G C 1.105 176.011 174.900 0.011 0.000 1.126 373 G CA 0.467 45.623 45.100 0.094 0.000 0.778 373 G HN 0.359 nan 8.290 nan 0.000 0.543 374 I N -3.131 117.423 120.570 -0.027 0.000 3.793 374 I HA 0.451 4.620 4.170 -0.001 0.000 0.315 374 I C 0.317 176.239 176.117 -0.323 0.000 1.275 374 I CA -1.643 59.528 61.300 -0.214 0.000 1.214 374 I CB -0.591 37.232 38.000 -0.295 0.000 1.018 374 I HN -0.133 nan 8.210 nan 0.000 0.439 375 F N 2.658 122.505 119.950 -0.171 0.000 2.368 375 F HA 0.505 5.031 4.527 -0.001 0.000 0.308 375 F C 0.696 176.385 175.800 -0.185 0.000 1.198 375 F CA -0.143 57.699 58.000 -0.264 0.000 1.130 375 F CB 0.389 39.096 39.000 -0.488 0.000 1.300 375 F HN 0.307 nan 8.300 nan 0.000 0.537 376 N N -2.202 116.536 118.700 0.063 0.000 3.185 376 N HA 0.320 5.059 4.740 -0.001 0.000 0.238 376 N C 0.009 175.525 175.510 0.011 0.000 1.451 376 N CA -0.503 52.543 53.050 -0.006 0.000 0.888 376 N CB 0.687 39.154 38.487 -0.035 0.000 1.413 376 N HN 0.526 nan 8.380 nan 0.000 0.511 377 G N -0.761 108.023 108.800 -0.028 0.000 2.509 377 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 377 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 377 G C 0.825 175.770 174.900 0.076 0.000 1.124 377 G CA 0.905 45.991 45.100 -0.023 0.000 0.776 377 G HN 0.708 nan 8.290 nan 0.000 0.547 378 N N -0.717 118.047 118.700 0.108 0.000 2.353 378 N HA -0.031 4.708 4.740 -0.001 0.000 0.185 378 N C 0.591 176.134 175.510 0.056 0.000 1.098 378 N CA -0.359 52.789 53.050 0.164 0.000 0.872 378 N CB -0.124 38.437 38.487 0.122 0.000 0.970 378 N HN 0.238 nan 8.380 nan 0.000 0.467 379 H N 0.587 119.641 119.070 -0.027 0.000 2.815 379 H HA -0.025 4.530 4.556 -0.001 0.000 0.350 379 H C 1.295 176.594 175.328 -0.049 0.000 1.080 379 H CA 0.118 56.139 56.048 -0.045 0.000 1.433 379 H CB 0.854 30.627 29.762 0.018 0.000 1.432 379 H HN 0.119 nan 8.280 nan 0.000 0.592 380 I N 5.167 125.746 120.570 0.016 0.000 2.335 380 I HA -0.240 3.929 4.170 -0.001 0.000 0.251 380 I C 1.982 178.253 176.117 0.257 0.000 1.129 380 I CA 1.073 62.408 61.300 0.058 0.000 1.402 380 I CB -0.231 37.747 38.000 -0.036 0.000 1.069 380 I HN 0.474 nan 8.210 nan 0.000 0.424 381 V N 0.108 120.290 119.914 0.445 0.000 2.548 381 V HA -0.137 3.982 4.120 -0.001 0.000 0.249 381 V C 1.851 178.138 176.094 0.322 0.000 1.055 381 V CA 1.980 64.500 62.300 0.366 0.000 1.065 381 V CB -1.120 30.877 31.823 0.290 0.000 0.681 381 V HN 0.681 nan 8.190 nan 0.000 0.462 382 T N -1.759 112.881 114.554 0.143 0.000 3.182 382 T HA 0.149 4.499 4.350 -0.001 0.000 0.277 382 T C 1.340 176.000 174.700 -0.066 0.000 1.013 382 T CA -0.257 61.834 62.100 -0.016 0.000 0.900 382 T CB -0.100 68.621 68.868 -0.246 0.000 1.098 382 T HN 0.613 nan 8.240 nan 0.000 0.543 383 R N 0.132 120.495 120.500 -0.230 0.000 2.276 383 R HA 0.152 4.492 4.340 -0.001 0.000 0.196 383 R C 1.511 177.667 176.300 -0.239 0.000 0.961 383 R CA 0.299 56.285 56.100 -0.189 0.000 1.024 383 R CB -0.621 29.614 30.300 -0.108 0.000 0.940 383 R HN 0.411 nan 8.270 nan 0.000 0.480 384 H N 0.785 119.906 119.070 0.086 0.000 2.403 384 H HA 0.054 4.610 4.556 -0.001 0.000 0.298 384 H C 0.662 176.024 175.328 0.056 0.000 1.059 384 H CA 0.947 57.041 56.048 0.076 0.000 1.363 384 H CB -0.073 29.730 29.762 0.068 0.000 1.410 384 H HN 0.145 nan 8.280 nan 0.000 0.528 385 S N 1.580 117.363 115.700 0.138 0.000 2.565 385 S HA 0.057 4.526 4.470 -0.001 0.000 0.276 385 S C 0.593 175.246 174.600 0.088 0.000 1.326 385 S CA -0.666 57.600 58.200 0.111 0.000 1.045 385 S CB 0.530 63.799 63.200 0.114 0.000 0.918 385 S HN 0.075 nan 8.310 nan 0.000 0.505 386 K N 3.552 124.039 120.400 0.145 0.000 3.006 386 K HA 0.269 4.588 4.320 -0.001 0.000 0.262 386 K C 1.095 177.712 176.600 0.029 0.000 1.289 386 K CA 0.472 56.828 56.287 0.116 0.000 1.245 386 K CB -0.390 32.226 32.500 0.193 0.000 1.614 386 K HN 1.005 nan 8.250 nan 0.000 0.322 387 G N 0.312 109.053 108.800 -0.099 0.000 2.184 387 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.206 387 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.206 387 G C 0.430 175.097 174.900 -0.387 0.000 0.995 387 G CA -0.506 44.414 45.100 -0.300 0.000 0.651 387 G HN 0.401 nan 8.290 nan 0.000 0.511 388 F N 0.895 120.798 119.950 -0.079 0.000 2.695 388 F HA 0.620 5.147 4.527 -0.001 0.000 0.303 388 F C 2.172 177.915 175.800 -0.094 0.000 1.091 388 F CA 0.953 58.894 58.000 -0.099 0.000 1.300 388 F CB 0.511 39.426 39.000 -0.141 0.000 1.071 388 F HN 0.337 nan 8.300 nan 0.000 0.578 389 A N -0.062 122.785 122.820 0.045 0.000 1.993 389 A HA 0.165 4.485 4.320 -0.001 0.000 0.202 389 A C 1.973 179.518 177.584 -0.065 0.000 1.461 389 A CA 0.237 52.273 52.037 -0.002 0.000 0.824 389 A CB -0.391 18.607 19.000 -0.003 0.000 1.024 389 A HN 0.075 nan 8.150 nan 0.000 0.507 390 I N 0.814 121.321 120.570 -0.104 0.000 2.335 390 I HA -0.127 4.043 4.170 -0.001 0.000 0.251 390 I C -0.834 175.227 176.117 -0.094 0.000 1.129 390 I CA 1.444 62.664 61.300 -0.132 0.000 1.402 390 I CB -1.916 36.005 38.000 -0.130 0.000 1.069 390 I HN 0.158 nan 8.210 nan 0.000 0.424 391 P HA -0.054 nan 4.420 nan 0.000 0.220 391 P C 1.947 179.219 177.300 -0.046 0.000 1.148 391 P CA 1.123 64.183 63.100 -0.066 0.000 0.803 391 P CB -0.039 31.614 31.700 -0.077 0.000 0.782 392 C N -1.540 117.736 119.300 -0.040 0.000 2.440 392 C HA -0.056 4.403 4.460 -0.001 0.000 0.278 392 C C 2.678 177.671 174.990 0.005 0.000 1.295 392 C CA 0.560 59.566 59.018 -0.021 0.000 1.738 392 C CB -1.451 26.278 27.740 -0.018 0.000 1.987 392 C HN 0.117 nan 8.230 nan 0.000 0.492 393 V N 1.766 121.678 119.914 -0.003 0.000 2.343 393 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 393 V C 2.755 178.860 176.094 0.018 0.000 1.051 393 V CA 2.214 64.528 62.300 0.023 0.000 1.036 393 V CB -1.362 30.414 31.823 -0.078 0.000 0.654 393 V HN 0.590 nan 8.190 nan 0.000 0.451 394 A N 0.204 123.017 122.820 -0.011 0.000 1.883 394 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 394 A C 2.451 180.039 177.584 0.007 0.000 1.186 394 A CA 2.260 54.294 52.037 -0.006 0.000 0.624 394 A CB -0.844 18.142 19.000 -0.023 0.000 0.822 394 A HN 0.581 nan 8.150 nan 0.000 0.444 395 A N -0.197 122.624 122.820 0.002 0.000 1.877 395 A HA 0.155 4.475 4.320 -0.001 0.000 0.216 395 A C 2.529 180.121 177.584 0.015 0.000 1.186 395 A CA 2.182 54.221 52.037 0.004 0.000 0.620 395 A CB -1.080 17.915 19.000 -0.009 0.000 0.822 395 A HN 1.099 nan 8.150 nan 0.000 0.443 396 A N -1.070 121.766 122.820 0.027 0.000 1.902 396 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 396 A C 2.167 179.778 177.584 0.045 0.000 1.181 396 A CA 2.025 54.086 52.037 0.040 0.000 0.623 396 A CB -0.465 18.575 19.000 0.067 0.000 0.818 396 A HN 0.418 nan 8.150 nan 0.000 0.443 397 M N -0.526 119.104 119.600 0.051 0.000 2.229 397 M HA -0.045 4.434 4.480 -0.001 0.000 0.264 397 M C 2.469 178.790 176.300 0.036 0.000 1.063 397 M CA 1.319 56.649 55.300 0.050 0.000 1.114 397 M CB -1.454 31.179 32.600 0.055 0.000 1.387 397 M HN 0.495 nan 8.290 nan 0.000 0.420 398 A N -0.058 122.779 122.820 0.029 0.000 1.978 398 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 398 A C 2.124 179.721 177.584 0.022 0.000 1.170 398 A CA 1.282 53.334 52.037 0.025 0.000 0.636 398 A CB -0.785 18.228 19.000 0.021 0.000 0.810 398 A HN 0.497 nan 8.150 nan 0.000 0.448 399 L N -0.208 121.027 121.223 0.020 0.000 2.592 399 L HA 0.077 4.417 4.340 -0.001 0.000 0.227 399 L C 0.555 177.436 176.870 0.018 0.000 1.127 399 L CA -0.197 54.652 54.840 0.015 0.000 0.884 399 L CB -0.025 42.040 42.059 0.009 0.000 1.065 399 L HN 0.353 nan 8.230 nan 0.000 0.457 400 D N 0.747 121.162 120.400 0.025 0.000 2.351 400 D HA 0.104 4.744 4.640 -0.001 0.000 0.251 400 D C 0.599 176.910 176.300 0.019 0.000 1.137 400 D CA 0.141 54.156 54.000 0.025 0.000 0.879 400 D CB 2.063 42.884 40.800 0.034 0.000 1.181 400 D HN 0.126 nan 8.370 nan 0.000 0.448 401 A N 2.585 125.415 122.820 0.015 0.000 2.275 401 A HA 0.390 4.709 4.320 -0.001 0.000 0.212 401 A C 1.172 178.761 177.584 0.009 0.000 1.201 401 A CA 0.552 52.596 52.037 0.011 0.000 0.843 401 A CB 0.245 19.250 19.000 0.009 0.000 0.873 401 A HN 0.763 nan 8.150 nan 0.000 0.492 402 G N -0.991 107.815 108.800 0.009 0.000 2.263 402 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.207 402 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.207 402 G C 0.474 175.374 174.900 0.001 0.000 1.072 402 G CA 0.565 45.666 45.100 0.003 0.000 0.800 402 G HN 0.912 nan 8.290 nan 0.000 0.491 403 T N -2.764 111.795 114.554 0.008 0.000 3.086 403 T HA 0.342 4.691 4.350 -0.001 0.000 0.250 403 T C 0.570 175.275 174.700 0.008 0.000 1.074 403 T CA 0.230 62.335 62.100 0.008 0.000 0.988 403 T CB 0.498 69.375 68.868 0.014 0.000 0.988 403 T HN 0.209 nan 8.240 nan 0.000 0.530 404 Q N 0.879 120.685 119.800 0.010 0.000 2.271 404 Q HA 0.404 4.743 4.340 -0.001 0.000 0.258 404 Q C 0.754 176.739 176.000 -0.026 0.000 0.936 404 Q CA -0.343 55.473 55.803 0.021 0.000 0.909 404 Q CB 2.092 30.862 28.738 0.052 0.000 1.253 404 Q HN 0.360 nan 8.270 nan 0.000 0.440 405 M N 2.254 121.820 119.600 -0.058 0.000 2.156 405 M HA 0.021 4.501 4.480 -0.001 0.000 0.264 405 M C -0.251 175.787 176.300 -0.437 0.000 1.067 405 M CA 1.545 56.689 55.300 -0.260 0.000 1.131 405 M CB 0.316 32.695 32.600 -0.368 0.000 1.368 405 M HN 0.443 nan 8.290 nan 0.000 0.416 406 F N 2.131 122.080 119.950 -0.002 0.000 2.606 406 F HA 0.242 4.768 4.527 -0.001 0.000 0.347 406 F C 0.791 176.592 175.800 0.000 0.000 1.207 406 F CA -0.725 57.271 58.000 -0.006 0.000 1.306 406 F CB -0.462 38.527 39.000 -0.019 0.000 1.657 406 F HN 0.112 nan 8.300 nan 0.000 0.606 407 S N 0.237 115.966 115.700 0.049 0.000 2.681 407 S HA 0.413 4.882 4.470 -0.001 0.000 0.270 407 S C -1.874 172.760 174.600 0.057 0.000 1.209 407 S CA -1.349 56.879 58.200 0.046 0.000 0.988 407 S CB 1.416 64.620 63.200 0.007 0.000 1.006 407 S HN 0.076 nan 8.310 nan 0.000 0.558 408 P HA -0.013 nan 4.420 nan 0.000 0.220 408 P C 0.853 178.186 177.300 0.055 0.000 1.148 408 P CA 1.057 64.194 63.100 0.062 0.000 0.803 408 P CB -0.032 31.701 31.700 0.055 0.000 0.782 409 E N -0.332 119.888 120.200 0.033 0.000 2.106 409 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 409 E C 2.111 178.721 176.600 0.018 0.000 0.984 409 E CA 1.457 57.870 56.400 0.021 0.000 0.806 409 E CB -0.947 28.756 29.700 0.007 0.000 0.750 409 E HN 0.166 nan 8.360 nan 0.000 0.458 410 A N 0.167 122.993 122.820 0.010 0.000 1.930 410 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 410 A C 2.299 179.919 177.584 0.059 0.000 1.176 410 A CA 1.793 53.831 52.037 0.002 0.000 0.632 410 A CB -0.561 18.396 19.000 -0.071 0.000 0.819 410 A HN 0.370 nan 8.150 nan 0.000 0.445 411 T N -4.990 109.621 114.554 0.096 0.000 3.014 411 T HA 0.192 4.542 4.350 -0.001 0.000 0.250 411 T C 0.950 175.742 174.700 0.154 0.000 1.060 411 T CA 0.988 63.167 62.100 0.132 0.000 1.040 411 T CB 0.238 69.184 68.868 0.130 0.000 0.971 411 T HN 0.159 nan 8.240 nan 0.000 0.497 412 S N 0.294 116.070 115.700 0.127 0.000 2.952 412 S HA 0.419 4.888 4.470 -0.001 0.000 0.251 412 S C 1.769 176.394 174.600 0.040 0.000 1.021 412 S CA -0.208 58.063 58.200 0.119 0.000 1.067 412 S CB 0.529 63.870 63.200 0.236 0.000 1.002 412 S HN 0.583 nan 8.310 nan 0.000 0.574 413 G N 1.959 110.782 108.800 0.038 0.000 2.422 413 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.218 413 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.218 413 G C 1.312 176.226 174.900 0.024 0.000 1.146 413 G CA 0.758 45.875 45.100 0.029 0.000 0.769 413 G HN 0.460 nan 8.290 nan 0.000 0.547 414 L N 0.666 121.897 121.223 0.012 0.000 2.056 414 L HA 0.163 4.502 4.340 -0.001 0.000 0.207 414 L C 2.617 179.512 176.870 0.042 0.000 1.078 414 L CA 1.273 56.124 54.840 0.018 0.000 0.749 414 L CB -0.378 41.684 42.059 0.005 0.000 0.901 414 L HN 0.248 nan 8.230 nan 0.000 0.433 415 I N -0.453 120.100 120.570 -0.027 0.000 2.315 415 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 415 I C 2.562 178.747 176.117 0.113 0.000 1.117 415 I CA 1.295 62.583 61.300 -0.020 0.000 1.404 415 I CB -0.469 37.233 38.000 -0.498 0.000 1.071 415 I HN 0.330 nan 8.210 nan 0.000 0.419 416 K N 1.331 121.764 120.400 0.056 0.000 2.032 416 K HA -0.279 4.040 4.320 -0.001 0.000 0.209 416 K C 2.077 178.740 176.600 0.105 0.000 1.048 416 K CA 1.983 58.321 56.287 0.085 0.000 0.927 416 K CB -0.142 32.393 32.500 0.058 0.000 0.712 416 K HN 0.306 nan 8.250 nan 0.000 0.441 417 E N -0.032 120.215 120.200 0.079 0.000 2.077 417 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 417 E C 1.865 178.504 176.600 0.066 0.000 0.989 417 E CA 1.365 57.801 56.400 0.060 0.000 0.800 417 E CB 0.205 29.928 29.700 0.038 0.000 0.746 417 E HN 0.167 nan 8.360 nan 0.000 0.452 418 V N -0.176 119.796 119.914 0.097 0.000 2.331 418 V HA -0.129 3.990 4.120 -0.001 0.000 0.242 418 V C 1.854 177.968 176.094 0.032 0.000 1.034 418 V CA 1.347 63.668 62.300 0.035 0.000 1.027 418 V CB -0.472 31.352 31.823 0.002 0.000 0.667 418 V HN 0.254 nan 8.190 nan 0.000 0.457 419 F N 1.390 121.384 119.950 0.074 0.000 2.325 419 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 419 F C 2.640 178.559 175.800 0.198 0.000 1.090 419 F CA 1.298 59.417 58.000 0.198 0.000 1.392 419 F CB -0.589 38.477 39.000 0.110 0.000 1.053 419 F HN 0.253 nan 8.300 nan 0.000 0.521 420 S N -0.901 114.949 115.700 0.250 0.000 2.555 420 S HA -0.115 4.354 4.470 -0.001 0.000 0.230 420 S C 1.684 176.337 174.600 0.089 0.000 0.978 420 S CA 0.332 58.632 58.200 0.167 0.000 0.934 420 S CB -0.312 62.960 63.200 0.120 0.000 0.766 420 S HN 0.311 nan 8.310 nan 0.000 0.533 421 Q N 1.037 120.863 119.800 0.043 0.000 2.291 421 Q HA 0.157 4.497 4.340 -0.001 0.000 0.205 421 Q C 0.363 176.314 176.000 -0.083 0.000 0.970 421 Q CA 0.469 56.258 55.803 -0.024 0.000 0.876 421 Q CB -0.489 28.217 28.738 -0.053 0.000 0.935 421 Q HN 0.499 nan 8.270 nan 0.000 0.455 422 V N 3.176 123.011 119.914 -0.131 0.000 2.368 422 V HA 0.009 4.128 4.120 -0.001 0.000 0.266 422 V C 0.871 176.803 176.094 -0.270 0.000 1.045 422 V CA -0.247 61.845 62.300 -0.348 0.000 0.899 422 V CB 1.174 32.479 31.823 -0.864 0.000 1.006 422 V HN 0.088 nan 8.190 nan 0.000 0.470 423 D N 3.081 123.331 120.400 -0.250 0.000 2.133 423 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 423 D C 1.840 178.025 176.300 -0.191 0.000 0.997 423 D CA 1.634 55.547 54.000 -0.144 0.000 0.840 423 D CB 0.265 40.987 40.800 -0.130 0.000 0.947 423 D HN 0.739 nan 8.370 nan 0.000 0.452 424 E N -0.597 119.309 120.200 -0.489 0.000 2.274 424 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 424 E C 1.770 178.421 176.600 0.086 0.000 0.996 424 E CA 0.313 56.492 56.400 -0.368 0.000 0.840 424 E CB -0.033 29.377 29.700 -0.484 0.000 0.772 424 E HN 0.252 nan 8.360 nan 0.000 0.491 425 F N 0.749 120.680 119.950 -0.032 0.000 2.234 425 F HA 0.062 4.588 4.527 -0.001 0.000 0.296 425 F C 2.354 178.189 175.800 0.059 0.000 1.089 425 F CA 0.622 58.641 58.000 0.033 0.000 1.343 425 F CB -0.562 38.484 39.000 0.077 0.000 1.040 425 F HN -0.082 nan 8.300 nan 0.000 0.498 426 R N 0.569 121.220 120.500 0.252 0.000 2.093 426 R HA -0.036 4.303 4.340 -0.001 0.000 0.224 426 R C 0.043 176.442 176.300 0.164 0.000 1.101 426 R CA 1.176 57.385 56.100 0.182 0.000 0.979 426 R CB 0.046 30.426 30.300 0.133 0.000 0.877 426 R HN 0.209 nan 8.270 nan 0.000 0.441 427 E N 0.016 120.342 120.200 0.210 0.000 4.052 427 E HA 0.141 4.490 4.350 -0.001 0.000 0.219 427 E C -2.162 174.595 176.600 0.261 0.000 1.166 427 E CA -1.451 55.070 56.400 0.203 0.000 1.338 427 E CB 1.711 31.523 29.700 0.187 0.000 1.212 427 E HN 0.308 nan 8.360 nan 0.000 0.432 428 P HA -0.157 nan 4.420 nan 0.000 0.221 428 P C 1.467 178.858 177.300 0.150 0.000 1.150 428 P CA 0.513 63.748 63.100 0.224 0.000 0.800 428 P CB 0.465 32.256 31.700 0.151 0.000 0.787 429 L N 0.883 122.155 121.223 0.082 0.000 2.083 429 L HA -0.105 4.235 4.340 -0.001 0.000 0.209 429 L C 2.617 179.475 176.870 -0.020 0.000 1.083 429 L CA 1.972 56.829 54.840 0.028 0.000 0.752 429 L CB -1.212 40.859 42.059 0.021 0.000 0.899 429 L HN -0.169 nan 8.230 nan 0.000 0.433 430 K N -1.552 118.803 120.400 -0.076 0.000 2.002 430 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 430 K C 2.141 178.550 176.600 -0.318 0.000 1.048 430 K CA 2.102 58.239 56.287 -0.249 0.000 0.930 430 K CB -0.464 31.782 32.500 -0.423 0.000 0.714 430 K HN 0.361 nan 8.250 nan 0.000 0.438 431 Y N 0.451 120.747 120.300 -0.007 0.000 2.242 431 Y HA -0.140 4.409 4.550 -0.001 0.000 0.291 431 Y C 2.252 178.144 175.900 -0.014 0.000 1.137 431 Y CA 0.792 58.885 58.100 -0.012 0.000 1.181 431 Y CB -0.257 38.196 38.460 -0.011 0.000 0.989 431 Y HN -0.122 nan 8.280 nan 0.000 0.527 432 V N -1.273 118.713 119.914 0.119 0.000 2.379 432 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 432 V C 2.182 178.284 176.094 0.013 0.000 1.044 432 V CA 1.354 63.690 62.300 0.060 0.000 1.036 432 V CB -0.689 31.162 31.823 0.046 0.000 0.664 432 V HN 0.216 nan 8.190 nan 0.000 0.453 433 V N 0.028 119.934 119.914 -0.013 0.000 2.358 433 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 433 V C 2.418 178.485 176.094 -0.045 0.000 1.047 433 V CA 2.050 64.327 62.300 -0.039 0.000 1.035 433 V CB -0.607 31.180 31.823 -0.060 0.000 0.658 433 V HN 0.627 nan 8.190 nan 0.000 0.452 434 E N 0.378 120.543 120.200 -0.057 0.000 2.085 434 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 434 E C 2.299 178.891 176.600 -0.013 0.000 0.994 434 E CA 1.402 57.773 56.400 -0.048 0.000 0.801 434 E CB -0.351 29.308 29.700 -0.069 0.000 0.743 434 E HN 0.610 nan 8.360 nan 0.000 0.453 435 A N 1.433 124.261 122.820 0.014 0.000 1.930 435 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 435 A C 2.393 179.978 177.584 0.002 0.000 1.175 435 A CA 1.470 53.517 52.037 0.018 0.000 0.627 435 A CB -0.552 18.468 19.000 0.034 0.000 0.815 435 A HN 0.285 nan 8.150 nan 0.000 0.443 436 A N -0.023 122.794 122.820 -0.004 0.000 1.902 436 A HA 0.133 4.452 4.320 -0.001 0.000 0.217 436 A C 2.481 180.057 177.584 -0.013 0.000 1.181 436 A CA 2.117 54.149 52.037 -0.008 0.000 0.623 436 A CB -0.942 18.051 19.000 -0.012 0.000 0.818 436 A HN 1.019 nan 8.150 nan 0.000 0.443 437 A N -0.223 122.584 122.820 -0.022 0.000 1.898 437 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 437 A C 1.877 179.449 177.584 -0.019 0.000 1.181 437 A CA 1.530 53.550 52.037 -0.028 0.000 0.620 437 A CB -0.511 18.462 19.000 -0.044 0.000 0.819 437 A HN 0.628 nan 8.150 nan 0.000 0.442 438 E N -0.269 119.923 120.200 -0.014 0.000 2.153 438 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 438 E C 1.609 178.206 176.600 -0.006 0.000 0.988 438 E CA 1.482 57.876 56.400 -0.009 0.000 0.811 438 E CB -0.310 29.388 29.700 -0.003 0.000 0.746 438 E HN 0.928 nan 8.360 nan 0.000 0.466 439 I N -2.448 118.120 120.570 -0.004 0.000 3.976 439 I HA 0.173 4.342 4.170 -0.001 0.000 0.337 439 I C 1.779 177.897 176.117 0.001 0.000 1.359 439 I CA -0.261 61.038 61.300 -0.001 0.000 1.098 439 I CB 0.260 38.260 38.000 -0.001 0.000 1.027 439 I HN -0.154 nan 8.210 nan 0.000 0.394 440 K N 2.408 122.807 120.400 -0.001 0.000 2.097 440 K HA -0.251 4.068 4.320 -0.001 0.000 0.214 440 K C 1.117 177.720 176.600 0.006 0.000 1.052 440 K CA 2.769 59.057 56.287 0.002 0.000 0.932 440 K CB -0.258 32.240 32.500 -0.004 0.000 0.716 440 K HN 0.582 nan 8.250 nan 0.000 0.455 441 N N -0.062 118.640 118.700 0.003 0.000 2.398 441 N HA -0.020 4.719 4.740 -0.001 0.000 0.188 441 N C 0.303 175.815 175.510 0.004 0.000 1.122 441 N CA 0.180 53.232 53.050 0.004 0.000 0.866 441 N CB 0.479 38.967 38.487 0.001 0.000 0.970 441 N HN 0.303 nan 8.380 nan 0.000 0.462 442 E N -0.013 120.189 120.200 0.004 0.000 2.472 442 E HA 0.090 4.439 4.350 -0.001 0.000 0.196 442 E C 0.251 176.853 176.600 0.004 0.000 1.033 442 E CA 0.056 56.458 56.400 0.002 0.000 0.886 442 E CB 0.728 30.429 29.700 0.001 0.000 0.944 442 E HN 0.246 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 4.169 4.170 -0.001 0.000 0.288 443 I CA 0.000 61.307 61.300 0.012 0.000 1.566 443 I CB 0.000 38.016 38.000 0.026 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494