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 3jr3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDFXXXXXXX XKYSQNVFDI DATA SEQUENCE DFFYSHPEEF YRFAKEGIFP MLQAKPNLAH VLLAKLEEKG LIEAVITQNI DATA SEQUENCE DRLHQRAGSK KVIELAGNVE EYYCVRCEKK YTVEDVIKKL ESSDVPLCDD DATA SEQUENCE CNSLIRPNIV FFGENLPQDA LREAIGLSSR ASLMIVLGSS LVVYPAAELP DATA SEQUENCE LITVRSGGKL VIVNLGETPF DDIATLKYNM DVVEFARRVM EEGGIS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.395 176.300 0.158 0.000 1.140 1 M CA 0.000 55.399 55.300 0.164 0.000 0.988 1 M CB 0.000 32.776 32.600 0.292 0.000 1.302 2 K N 1.246 121.751 120.400 0.176 0.000 2.383 2 K HA 0.272 4.594 4.320 0.004 0.000 0.286 2 K C 0.300 177.052 176.600 0.253 0.000 1.051 2 K CA 0.311 56.693 56.287 0.158 0.000 0.974 2 K CB 0.535 33.104 32.500 0.115 0.000 0.968 2 K HN 0.518 nan 8.250 nan 0.000 0.475 3 M N 2.970 122.670 119.600 0.166 0.000 2.492 3 M HA 0.003 4.485 4.480 0.004 0.000 0.255 3 M C 1.454 177.880 176.300 0.210 0.000 1.139 3 M CA 0.636 56.040 55.300 0.173 0.000 1.096 3 M CB -0.319 32.298 32.600 0.028 0.000 1.360 3 M HN 0.661 nan 8.290 nan 0.000 0.480 4 K N 1.366 121.855 120.400 0.148 0.000 2.020 4 K HA -0.235 4.087 4.320 0.004 0.000 0.212 4 K C 1.521 178.198 176.600 0.128 0.000 1.050 4 K CA 2.047 58.399 56.287 0.108 0.000 0.929 4 K CB 0.201 32.746 32.500 0.075 0.000 0.714 4 K HN 0.118 nan 8.250 nan 0.000 0.443 5 E N -0.021 120.283 120.200 0.173 0.000 2.077 5 E HA -0.175 4.178 4.350 0.004 0.000 0.193 5 E C 1.614 178.339 176.600 0.209 0.000 0.989 5 E CA 1.308 57.807 56.400 0.166 0.000 0.800 5 E CB -0.357 29.445 29.700 0.169 0.000 0.746 5 E HN 0.392 nan 8.360 nan 0.000 0.452 6 F N 0.772 120.837 119.950 0.192 0.000 2.113 6 F HA -0.094 4.402 4.527 -0.052 0.000 0.297 6 F C 1.705 177.555 175.800 0.084 0.000 1.103 6 F CA 1.213 59.319 58.000 0.176 0.000 1.248 6 F CB -0.185 38.929 39.000 0.189 0.000 0.999 6 F HN -0.054 nan 8.300 nan 0.000 0.475 7 L N 0.058 121.259 121.223 -0.038 0.000 2.083 7 L HA -0.224 4.118 4.340 0.004 0.000 0.209 7 L C 2.178 178.946 176.870 -0.171 0.000 1.083 7 L CA 1.394 56.136 54.840 -0.163 0.000 0.752 7 L CB -0.912 41.143 42.059 -0.007 0.000 0.899 7 L HN 0.101 nan 8.230 nan 0.000 0.433 8 D N 0.226 120.576 120.400 -0.083 0.000 2.097 8 D HA -0.155 4.487 4.640 0.004 0.000 0.195 8 D C 2.424 178.665 176.300 -0.099 0.000 0.989 8 D CA 1.175 55.136 54.000 -0.065 0.000 0.827 8 D CB -0.206 40.584 40.800 -0.016 0.000 0.966 8 D HN 0.254 nan 8.370 nan 0.000 0.456 9 L N 0.127 121.277 121.223 -0.122 0.000 2.042 9 L HA -0.176 4.166 4.340 0.004 0.000 0.210 9 L C 2.481 179.233 176.870 -0.197 0.000 1.076 9 L CA 0.555 55.319 54.840 -0.127 0.000 0.749 9 L CB -0.383 41.624 42.059 -0.087 0.000 0.893 9 L HN 0.083 nan 8.230 nan 0.000 0.432 10 L N 0.213 121.217 121.223 -0.366 0.000 2.046 10 L HA -0.190 4.152 4.340 0.004 0.000 0.208 10 L C 2.239 178.998 176.870 -0.184 0.000 1.077 10 L CA 1.764 56.397 54.840 -0.346 0.000 0.747 10 L CB -0.661 41.062 42.059 -0.561 0.000 0.896 10 L HN 0.253 nan 8.230 nan 0.000 0.432 11 N N -0.207 118.399 118.700 -0.157 0.000 2.270 11 N HA -0.134 4.608 4.740 0.004 0.000 0.181 11 N C 1.552 177.021 175.510 -0.069 0.000 1.016 11 N CA 1.217 54.211 53.050 -0.093 0.000 0.870 11 N CB -0.064 38.378 38.487 -0.075 0.000 0.979 11 N HN 0.551 nan 8.380 nan 0.000 0.431 12 E N -0.102 120.056 120.200 -0.070 0.000 2.442 12 E HA 0.066 4.418 4.350 0.004 0.000 0.195 12 E C 0.091 176.665 176.600 -0.043 0.000 1.030 12 E CA -0.117 56.255 56.400 -0.048 0.000 0.869 12 E CB 0.331 30.007 29.700 -0.040 0.000 0.857 12 E HN 0.002 nan 8.360 nan 0.000 0.505 13 S N 0.575 116.242 115.700 -0.055 0.000 2.523 13 S HA 0.125 4.597 4.470 0.004 0.000 0.275 13 S C 1.052 175.632 174.600 -0.034 0.000 1.281 13 S CA -0.533 57.642 58.200 -0.043 0.000 1.050 13 S CB 0.741 63.911 63.200 -0.051 0.000 0.937 13 S HN 0.121 nan 8.310 nan 0.000 0.492 14 R N 2.934 123.419 120.500 -0.025 0.000 2.073 14 R HA 0.183 4.525 4.340 0.004 0.000 0.229 14 R C 0.283 176.572 176.300 -0.020 0.000 1.120 14 R CA 0.796 56.884 56.100 -0.020 0.000 0.967 14 R CB -0.137 30.153 30.300 -0.016 0.000 0.862 14 R HN 0.606 nan 8.270 nan 0.000 0.436 15 L N 0.927 122.138 121.223 -0.020 0.000 2.516 15 L HA 0.310 4.652 4.340 0.004 0.000 0.267 15 L C -1.556 175.304 176.870 -0.018 0.000 0.957 15 L CA -0.269 54.561 54.840 -0.018 0.000 0.860 15 L CB 2.529 44.579 42.059 -0.016 0.000 1.265 15 L HN -0.094 nan 8.230 nan 0.000 0.403 16 T N 3.751 118.295 114.554 -0.017 0.000 2.807 16 T HA 0.511 4.864 4.350 0.004 0.000 0.279 16 T C -0.911 173.783 174.700 -0.009 0.000 0.993 16 T CA -0.298 61.795 62.100 -0.011 0.000 0.970 16 T CB 2.176 71.037 68.868 -0.011 0.000 0.950 16 T HN 0.335 nan 8.240 nan 0.000 0.441 17 V N 3.597 123.505 119.914 -0.010 0.000 2.815 17 V HA 0.878 5.001 4.120 0.004 0.000 0.314 17 V C -0.324 175.761 176.094 -0.015 0.000 1.064 17 V CA -0.482 61.806 62.300 -0.020 0.000 0.952 17 V CB 2.276 34.080 31.823 -0.031 0.000 1.020 17 V HN 1.096 nan 8.190 nan 0.000 0.439 18 T N 3.673 118.209 114.554 -0.031 0.000 2.885 18 T HA 0.732 5.085 4.350 0.004 0.000 0.285 18 T C -1.061 173.601 174.700 -0.063 0.000 1.019 18 T CA -0.652 61.428 62.100 -0.033 0.000 1.010 18 T CB 1.578 70.432 68.868 -0.023 0.000 1.022 18 T HN 0.766 nan 8.240 nan 0.000 0.466 19 L N 2.774 123.962 121.223 -0.058 0.000 2.376 19 L HA 0.735 5.077 4.340 0.004 0.000 0.275 19 L C -0.110 176.733 176.870 -0.045 0.000 0.987 19 L CA -0.076 54.725 54.840 -0.066 0.000 0.828 19 L CB 1.863 43.874 42.059 -0.080 0.000 1.249 19 L HN 1.137 nan 8.230 nan 0.000 0.409 20 T N 1.414 115.957 114.554 -0.019 0.000 2.885 20 T HA 0.971 5.323 4.350 0.004 0.000 0.285 20 T C -0.041 174.682 174.700 0.038 0.000 1.019 20 T CA -0.133 61.990 62.100 0.039 0.000 1.010 20 T CB 1.798 70.777 68.868 0.185 0.000 1.022 20 T HN 0.843 nan 8.240 nan 0.000 0.466 21 G N -0.188 108.626 108.800 0.024 0.000 3.222 21 G HA2 0.628 4.590 3.960 0.004 0.000 0.263 21 G HA3 0.628 4.590 3.960 0.004 0.000 0.263 21 G C 0.961 175.868 174.900 0.012 0.000 1.312 21 G CA -0.351 44.756 45.100 0.012 0.000 0.934 21 G HN 1.003 nan 8.290 nan 0.000 0.577 22 A N -0.802 122.019 122.820 0.002 0.000 1.978 22 A HA 0.104 4.426 4.320 0.004 0.000 0.220 22 A C 2.449 180.022 177.584 -0.017 0.000 1.170 22 A CA 2.514 54.548 52.037 -0.005 0.000 0.636 22 A CB -0.994 18.001 19.000 -0.008 0.000 0.810 22 A HN 1.334 nan 8.150 nan 0.000 0.448 23 G N -0.633 108.153 108.800 -0.023 0.000 2.509 23 G HA2 -0.113 3.849 3.960 0.004 0.000 0.218 23 G HA3 -0.113 3.849 3.960 0.004 0.000 0.218 23 G C 1.404 176.270 174.900 -0.057 0.000 1.124 23 G CA 0.886 45.964 45.100 -0.037 0.000 0.776 23 G HN 0.552 nan 8.290 nan 0.000 0.547 24 I N -0.258 120.272 120.570 -0.067 0.000 3.059 24 I HA 0.042 4.214 4.170 0.004 0.000 0.270 24 I C 2.006 178.033 176.117 -0.151 0.000 1.238 24 I CA 0.640 61.849 61.300 -0.152 0.000 1.478 24 I CB 0.385 38.270 38.000 -0.191 0.000 1.097 24 I HN 0.075 nan 8.210 nan 0.000 0.455 25 S N -0.719 114.968 115.700 -0.022 0.000 2.505 25 S HA -0.032 4.441 4.470 0.004 0.000 0.216 25 S C 1.781 176.392 174.600 0.018 0.000 1.018 25 S CA 0.805 59.044 58.200 0.065 0.000 0.911 25 S CB 0.167 63.414 63.200 0.078 0.000 0.818 25 S HN 0.601 nan 8.310 nan 0.000 0.497 26 T N 1.483 116.026 114.554 -0.018 0.000 2.759 26 T HA -0.052 4.300 4.350 0.004 0.000 0.269 26 T C -0.943 173.744 174.700 -0.021 0.000 1.042 26 T CA 1.246 63.327 62.100 -0.033 0.000 1.140 26 T CB -1.922 66.920 68.868 -0.044 0.000 0.864 26 T HN 0.255 nan 8.240 nan 0.000 0.455 27 P HA 0.128 nan 4.420 nan 0.000 0.225 27 P C 1.254 178.560 177.300 0.009 0.000 1.148 27 P CA 0.694 63.789 63.100 -0.008 0.000 0.779 27 P CB -0.122 31.568 31.700 -0.016 0.000 0.780 28 S N -1.690 114.027 115.700 0.028 0.000 2.575 28 S HA 0.315 4.787 4.470 0.004 0.000 0.215 28 S C 1.498 176.101 174.600 0.005 0.000 0.966 28 S CA 0.586 58.805 58.200 0.032 0.000 0.911 28 S CB -0.437 62.803 63.200 0.066 0.000 0.780 28 S HN 0.320 nan 8.310 nan 0.000 0.514 29 G N 1.606 110.401 108.800 -0.009 0.000 2.141 29 G HA2 -0.174 3.788 3.960 0.004 0.000 0.231 29 G HA3 -0.174 3.788 3.960 0.004 0.000 0.231 29 G C -0.068 174.807 174.900 -0.042 0.000 0.984 29 G CA -0.528 44.558 45.100 -0.023 0.000 0.660 29 G HN 0.423 nan 8.290 nan 0.000 0.525 30 I N 1.727 122.270 120.570 -0.045 0.000 2.312 30 I HA 0.272 4.444 4.170 0.004 0.000 0.291 30 I C -1.827 174.199 176.117 -0.151 0.000 1.031 30 I CA -2.236 59.020 61.300 -0.073 0.000 1.293 30 I CB 0.541 38.521 38.000 -0.033 0.000 1.403 30 I HN -0.121 nan 8.210 nan 0.000 0.484 31 P HA 0.057 nan 4.420 nan 0.000 0.269 31 P C 0.523 177.545 177.300 -0.463 0.000 1.215 31 P CA -0.056 62.779 63.100 -0.442 0.000 0.780 31 P CB 1.103 32.347 31.700 -0.760 0.000 0.898 32 D N 1.622 121.857 120.400 -0.275 0.000 2.277 32 D HA -0.026 4.616 4.640 0.004 0.000 0.208 32 D C 0.227 176.532 176.300 0.008 0.000 0.962 32 D CA 0.354 54.285 54.000 -0.116 0.000 0.865 32 D CB -0.257 40.518 40.800 -0.042 0.000 0.939 32 D HN 0.386 nan 8.370 nan 0.000 0.510 43 Y N 2.166 122.464 120.300 -0.003 0.000 2.354 43 Y HA 0.325 4.877 4.550 0.004 0.000 0.322 43 Y C 0.527 176.332 175.900 -0.158 0.000 1.253 43 Y CA -0.196 57.871 58.100 -0.055 0.000 1.272 43 Y CB 1.684 40.119 38.460 -0.042 0.000 1.255 43 Y HN 0.115 nan 8.280 nan 0.000 0.500 44 S N 1.460 117.124 115.700 -0.060 0.000 2.546 44 S HA 0.072 4.544 4.470 0.004 0.000 0.290 44 S C 0.797 175.168 174.600 -0.382 0.000 1.290 44 S CA 0.085 58.123 58.200 -0.271 0.000 1.069 44 S CB 0.620 63.508 63.200 -0.519 0.000 0.846 44 S HN 0.806 nan 8.310 nan 0.000 0.495 45 Q N 3.298 122.937 119.800 -0.268 0.000 2.329 45 Q HA 0.171 4.513 4.340 0.004 0.000 0.208 45 Q C 0.751 176.585 176.000 -0.278 0.000 0.934 45 Q CA 0.997 56.658 55.803 -0.237 0.000 0.951 45 Q CB -1.106 27.563 28.738 -0.115 0.000 1.017 45 Q HN 0.984 nan 8.270 nan 0.000 0.490 46 N N -0.397 118.037 118.700 -0.443 0.000 2.235 46 N HA 0.128 4.870 4.740 0.004 0.000 0.209 46 N C 1.446 176.618 175.510 -0.564 0.000 1.122 46 N CA 0.606 53.412 53.050 -0.407 0.000 0.845 46 N CB 1.096 39.380 38.487 -0.339 0.000 1.004 46 N HN 0.416 nan 8.380 nan 0.000 0.499 47 V N -2.197 117.284 119.914 -0.722 0.000 2.720 47 V HA -0.089 4.033 4.120 0.004 0.000 0.256 47 V C 0.945 176.924 176.094 -0.192 0.000 1.082 47 V CA 1.434 63.349 62.300 -0.642 0.000 1.101 47 V CB -0.729 30.371 31.823 -1.206 0.000 0.693 47 V HN 0.134 nan 8.190 nan 0.000 0.479 48 F N 0.361 120.346 119.950 0.058 0.000 2.660 48 F HA 0.410 4.940 4.527 0.005 0.000 0.302 48 F C 0.531 176.649 175.800 0.530 0.000 1.103 48 F CA -0.931 57.243 58.000 0.291 0.000 1.340 48 F CB -0.125 38.987 39.000 0.186 0.000 1.048 48 F HN 0.166 nan 8.300 nan 0.000 0.551 49 D N 0.187 120.893 120.400 0.511 0.000 2.210 49 D HA 0.102 4.744 4.640 0.004 0.000 0.249 49 D C 1.462 177.956 176.300 0.324 0.000 1.078 49 D CA -0.151 54.105 54.000 0.427 0.000 0.875 49 D CB 1.709 42.664 40.800 0.258 0.000 1.175 49 D HN -0.019 nan 8.370 nan 0.000 0.440 50 I N 2.361 123.060 120.570 0.216 0.000 2.286 50 I HA -0.239 3.933 4.170 0.004 0.000 0.248 50 I C 1.765 177.862 176.117 -0.034 0.000 1.115 50 I CA 1.525 62.762 61.300 -0.105 0.000 1.392 50 I CB -0.127 37.880 38.000 0.011 0.000 1.065 50 I HN 0.418 nan 8.210 nan 0.000 0.418 51 D N -0.496 119.979 120.400 0.125 0.000 2.144 51 D HA -0.292 4.350 4.640 0.004 0.000 0.200 51 D C 2.205 178.572 176.300 0.112 0.000 0.978 51 D CA 1.210 55.293 54.000 0.139 0.000 0.833 51 D CB -1.065 39.816 40.800 0.135 0.000 0.961 51 D HN 0.424 nan 8.370 nan 0.000 0.470 52 F N 0.625 120.593 119.950 0.030 0.000 2.146 52 F HA -0.067 4.462 4.527 0.004 0.000 0.298 52 F C 2.114 177.892 175.800 -0.036 0.000 1.096 52 F CA 0.933 58.966 58.000 0.055 0.000 1.275 52 F CB -0.405 38.650 39.000 0.092 0.000 1.008 52 F HN -0.097 nan 8.300 nan 0.000 0.480 53 F N -0.024 119.789 119.950 -0.228 0.000 2.069 53 F HA -0.270 4.260 4.527 0.004 0.000 0.298 53 F C 1.929 177.409 175.800 -0.533 0.000 1.113 53 F CA 1.869 59.517 58.000 -0.586 0.000 1.214 53 F CB -1.028 37.169 39.000 -1.338 0.000 0.978 53 F HN -0.005 nan 8.300 nan 0.000 0.474 54 Y N 0.122 120.177 120.300 -0.408 0.000 2.293 54 Y HA -0.119 4.433 4.550 0.004 0.000 0.291 54 Y C 2.804 178.428 175.900 -0.460 0.000 1.137 54 Y CA 1.336 59.181 58.100 -0.424 0.000 1.202 54 Y CB -1.188 37.159 38.460 -0.189 0.000 0.990 54 Y HN 0.050 nan 8.280 nan 0.000 0.537 55 S N -1.637 113.854 115.700 -0.348 0.000 2.387 55 S HA -0.072 4.400 4.470 0.004 0.000 0.226 55 S C 0.395 174.427 174.600 -0.948 0.000 1.026 55 S CA 0.985 58.819 58.200 -0.610 0.000 0.972 55 S CB -0.124 62.690 63.200 -0.642 0.000 0.814 55 S HN 0.464 nan 8.310 nan 0.000 0.477 56 H N -0.168 118.557 119.070 -0.576 0.000 2.511 56 H HA 0.234 4.792 4.556 0.003 0.000 0.228 56 H C -2.238 172.787 175.328 -0.505 0.000 1.424 56 H CA -1.454 54.246 56.048 -0.580 0.000 1.321 56 H CB 0.520 29.765 29.762 -0.861 0.000 1.720 56 H HN 0.269 nan 8.280 nan 0.000 0.512 57 P HA -0.181 nan 4.420 nan 0.000 0.218 57 P C 1.570 178.916 177.300 0.076 0.000 1.149 57 P CA 1.169 64.035 63.100 -0.389 0.000 0.817 57 P CB 0.499 31.908 31.700 -0.486 0.000 0.785 58 E N 1.569 121.817 120.200 0.080 0.000 2.110 58 E HA -0.234 4.118 4.350 0.004 0.000 0.193 58 E C 1.950 178.668 176.600 0.196 0.000 0.988 58 E CA 1.470 57.973 56.400 0.171 0.000 0.804 58 E CB -0.912 28.848 29.700 0.099 0.000 0.745 58 E HN 0.385 nan 8.360 nan 0.000 0.458 59 E N 0.028 120.322 120.200 0.157 0.000 2.112 59 E HA -0.128 4.224 4.350 0.004 0.000 0.190 59 E C 2.015 178.782 176.600 0.278 0.000 0.979 59 E CA 0.615 57.156 56.400 0.234 0.000 0.814 59 E CB -0.456 29.402 29.700 0.263 0.000 0.762 59 E HN 0.250 nan 8.360 nan 0.000 0.460 60 F N 0.224 120.262 119.950 0.146 0.000 2.095 60 F HA -0.240 4.289 4.527 0.003 0.000 0.298 60 F C 1.499 177.292 175.800 -0.010 0.000 1.104 60 F CA 1.649 59.711 58.000 0.103 0.000 1.232 60 F CB -0.329 38.716 39.000 0.075 0.000 0.987 60 F HN 0.083 nan 8.300 nan 0.000 0.475 61 Y N 0.313 120.712 120.300 0.166 0.000 2.373 61 Y HA -0.042 4.510 4.550 0.003 0.000 0.293 61 Y C 2.564 178.397 175.900 -0.111 0.000 1.129 61 Y CA 1.190 59.306 58.100 0.026 0.000 1.226 61 Y CB -0.628 37.962 38.460 0.215 0.000 1.000 61 Y HN -0.012 nan 8.280 nan 0.000 0.549 62 R N -0.931 119.620 120.500 0.084 0.000 2.066 62 R HA -0.184 4.158 4.340 0.004 0.000 0.232 62 R C 2.160 178.288 176.300 -0.285 0.000 1.131 62 R CA 1.762 57.890 56.100 0.047 0.000 0.955 62 R CB -0.786 29.659 30.300 0.241 0.000 0.851 62 R HN 0.376 nan 8.270 nan 0.000 0.432 63 F N 1.519 120.977 119.950 -0.820 0.000 2.126 63 F HA -0.159 4.370 4.527 0.003 0.000 0.299 63 F C 2.137 177.409 175.800 -0.880 0.000 1.096 63 F CA 1.325 58.507 58.000 -1.362 0.000 1.255 63 F CB -0.414 37.848 39.000 -1.229 0.000 0.997 63 F HN -0.035 nan 8.300 nan 0.000 0.479 64 A N 0.965 123.087 122.820 -1.163 0.000 1.978 64 A HA -0.184 4.138 4.320 0.004 0.000 0.220 64 A C 2.187 179.063 177.584 -1.180 0.000 1.170 64 A CA 1.642 52.851 52.037 -1.381 0.000 0.636 64 A CB -0.600 17.637 19.000 -1.272 0.000 0.810 64 A HN 0.399 nan 8.150 nan 0.000 0.448 65 K N -0.102 119.922 120.400 -0.626 0.000 2.148 65 K HA -0.079 4.243 4.320 0.004 0.000 0.204 65 K C 1.466 177.959 176.600 -0.178 0.000 1.050 65 K CA 1.082 57.268 56.287 -0.170 0.000 0.942 65 K CB -0.169 32.350 32.500 0.032 0.000 0.724 65 K HN 0.519 nan 8.250 nan 0.000 0.446 66 E N -0.496 119.515 120.200 -0.314 0.000 2.166 66 E HA 0.030 4.382 4.350 0.004 0.000 0.192 66 E C 1.901 178.349 176.600 -0.252 0.000 0.967 66 E CA 0.804 57.096 56.400 -0.179 0.000 0.840 66 E CB 0.363 30.052 29.700 -0.018 0.000 0.795 66 E HN 0.415 nan 8.360 nan 0.000 0.470 67 G N -0.253 108.170 108.800 -0.629 0.000 2.784 67 G HA2 0.136 4.098 3.960 0.004 0.000 0.208 67 G HA3 0.136 4.098 3.960 0.004 0.000 0.208 67 G C 1.499 176.240 174.900 -0.265 0.000 1.120 67 G CA -0.122 44.716 45.100 -0.438 0.000 0.774 67 G HN 0.056 nan 8.290 nan 0.000 0.528 68 I N -0.726 119.521 120.570 -0.539 0.000 3.366 68 I HA 0.214 4.386 4.170 0.004 0.000 0.267 68 I C 1.888 177.964 176.117 -0.067 0.000 1.149 68 I CA 0.014 61.145 61.300 -0.281 0.000 1.436 68 I CB 0.037 37.774 38.000 -0.438 0.000 1.379 68 I HN -0.075 nan 8.210 nan 0.000 0.460 69 F N 1.744 121.659 119.950 -0.057 0.000 2.161 69 F HA -0.055 4.474 4.527 0.003 0.000 0.300 69 F C -0.431 175.367 175.800 -0.003 0.000 1.089 69 F CA 0.802 58.799 58.000 -0.005 0.000 1.282 69 F CB -2.643 36.349 39.000 -0.014 0.000 1.010 69 F HN 0.083 nan 8.300 nan 0.000 0.485 70 P HA -0.157 nan 4.420 nan 0.000 0.223 70 P C 1.790 179.130 177.300 0.068 0.000 1.144 70 P CA 1.329 64.477 63.100 0.080 0.000 0.783 70 P CB -0.298 31.425 31.700 0.038 0.000 0.771 71 M N -1.523 118.125 119.600 0.080 0.000 2.267 71 M HA -0.129 4.353 4.480 0.004 0.000 0.263 71 M C 1.717 178.055 176.300 0.063 0.000 1.063 71 M CA 1.487 56.828 55.300 0.067 0.000 1.090 71 M CB -0.790 31.864 32.600 0.090 0.000 1.392 71 M HN -0.005 nan 8.290 nan 0.000 0.422 72 L N -0.228 121.049 121.223 0.090 0.000 2.265 72 L HA -0.198 4.144 4.340 0.004 0.000 0.215 72 L C 2.340 179.232 176.870 0.038 0.000 1.117 72 L CA 0.677 55.559 54.840 0.071 0.000 0.782 72 L CB -0.542 41.569 42.059 0.085 0.000 0.914 72 L HN 0.353 nan 8.230 nan 0.000 0.441 73 Q N 0.004 119.824 119.800 0.034 0.000 2.424 73 Q HA 0.200 4.542 4.340 0.004 0.000 0.204 73 Q C 0.929 176.932 176.000 0.005 0.000 0.933 73 Q CA 0.345 56.159 55.803 0.018 0.000 0.929 73 Q CB -0.017 28.733 28.738 0.020 0.000 1.037 73 Q HN 0.401 nan 8.270 nan 0.000 0.511 74 A N 1.856 124.676 122.820 0.001 0.000 2.462 74 A HA 0.241 4.563 4.320 0.004 0.000 0.243 74 A C -0.052 177.512 177.584 -0.034 0.000 1.076 74 A CA -0.006 52.022 52.037 -0.015 0.000 0.773 74 A CB 0.302 19.290 19.000 -0.020 0.000 1.010 74 A HN 0.066 nan 8.150 nan 0.000 0.493 75 K N 2.759 123.139 120.400 -0.033 0.000 2.203 75 K HA 0.516 4.838 4.320 0.004 0.000 0.251 75 K C -2.758 173.804 176.600 -0.064 0.000 0.944 75 K CA -1.961 54.300 56.287 -0.042 0.000 0.829 75 K CB 1.372 33.862 32.500 -0.015 0.000 1.125 75 K HN 0.501 nan 8.250 nan 0.000 0.430 76 P HA -0.035 nan 4.420 nan 0.000 0.269 76 P C -1.243 176.118 177.300 0.103 0.000 1.209 76 P CA -0.201 62.834 63.100 -0.108 0.000 0.776 76 P CB 0.471 32.101 31.700 -0.116 0.000 0.876 77 N N 1.634 120.538 118.700 0.339 0.000 2.671 77 N HA 0.158 4.900 4.740 0.004 0.000 0.303 77 N C 0.912 176.487 175.510 0.108 0.000 1.277 77 N CA -0.843 52.306 53.050 0.165 0.000 0.933 77 N CB -0.408 38.142 38.487 0.106 0.000 1.190 77 N HN 0.127 nan 8.380 nan 0.000 0.600 78 L N -0.731 120.517 121.223 0.040 0.000 2.129 78 L HA -0.052 4.290 4.340 0.004 0.000 0.212 78 L C 2.065 178.940 176.870 0.008 0.000 1.087 78 L CA 2.172 57.023 54.840 0.019 0.000 0.757 78 L CB -1.056 41.002 42.059 -0.002 0.000 0.896 78 L HN 0.799 nan 8.230 nan 0.000 0.434 79 A N -1.580 121.218 122.820 -0.037 0.000 1.897 79 A HA -0.200 4.123 4.320 0.004 0.000 0.215 79 A C 2.038 179.596 177.584 -0.044 0.000 1.181 79 A CA 1.562 53.560 52.037 -0.065 0.000 0.620 79 A CB -0.919 18.001 19.000 -0.133 0.000 0.821 79 A HN 0.634 nan 8.150 nan 0.000 0.443 80 H N -0.704 118.380 119.070 0.024 0.000 2.319 80 H HA -0.103 4.456 4.556 0.004 0.000 0.299 80 H C 2.048 177.419 175.328 0.071 0.000 1.092 80 H CA 1.713 57.786 56.048 0.043 0.000 1.302 80 H CB -0.178 29.551 29.762 -0.056 0.000 1.373 80 H HN 0.251 nan 8.280 nan 0.000 0.497 81 V N 0.687 120.701 119.914 0.167 0.000 2.343 81 V HA -0.223 3.899 4.120 0.004 0.000 0.247 81 V C 2.393 178.535 176.094 0.080 0.000 1.051 81 V CA 1.472 63.834 62.300 0.103 0.000 1.036 81 V CB -0.616 31.248 31.823 0.068 0.000 0.654 81 V HN 0.274 nan 8.190 nan 0.000 0.451 82 L N -0.028 121.234 121.223 0.065 0.000 2.013 82 L HA -0.185 4.158 4.340 0.004 0.000 0.212 82 L C 2.204 179.118 176.870 0.073 0.000 1.073 82 L CA 1.975 56.846 54.840 0.052 0.000 0.753 82 L CB -0.590 41.490 42.059 0.035 0.000 0.890 82 L HN 0.227 nan 8.230 nan 0.000 0.432 83 L N -0.757 120.526 121.223 0.100 0.000 2.083 83 L HA -0.171 4.171 4.340 0.004 0.000 0.209 83 L C 2.676 179.594 176.870 0.080 0.000 1.083 83 L CA 1.098 55.998 54.840 0.099 0.000 0.752 83 L CB -1.025 41.109 42.059 0.125 0.000 0.899 83 L HN 0.398 nan 8.230 nan 0.000 0.433 84 A N 0.276 123.152 122.820 0.093 0.000 1.902 84 A HA -0.204 4.118 4.320 0.004 0.000 0.217 84 A C 2.348 179.960 177.584 0.046 0.000 1.181 84 A CA 1.607 53.685 52.037 0.068 0.000 0.623 84 A CB -0.307 18.737 19.000 0.074 0.000 0.818 84 A HN 0.311 nan 8.150 nan 0.000 0.443 85 K N -0.385 120.042 120.400 0.045 0.000 2.097 85 K HA 0.003 4.325 4.320 0.004 0.000 0.205 85 K C 1.839 178.455 176.600 0.028 0.000 1.050 85 K CA 1.244 57.550 56.287 0.031 0.000 0.938 85 K CB -0.347 32.170 32.500 0.027 0.000 0.718 85 K HN 0.458 nan 8.250 nan 0.000 0.442 86 L N 0.887 122.132 121.223 0.037 0.000 2.056 86 L HA -0.183 4.159 4.340 0.004 0.000 0.207 86 L C 2.628 179.511 176.870 0.022 0.000 1.078 86 L CA 1.227 56.087 54.840 0.033 0.000 0.749 86 L CB -0.410 41.681 42.059 0.053 0.000 0.901 86 L HN 0.309 nan 8.230 nan 0.000 0.433 87 E N 0.315 120.530 120.200 0.024 0.000 2.058 87 E HA -0.296 4.056 4.350 0.004 0.000 0.194 87 E C 2.150 178.756 176.600 0.010 0.000 0.997 87 E CA 1.368 57.776 56.400 0.014 0.000 0.801 87 E CB -0.005 29.704 29.700 0.015 0.000 0.746 87 E HN 0.310 nan 8.360 nan 0.000 0.450 88 E N 0.882 121.090 120.200 0.014 0.000 2.118 88 E HA -0.202 4.150 4.350 0.004 0.000 0.195 88 E C 1.589 178.192 176.600 0.006 0.000 0.992 88 E CA 1.213 57.619 56.400 0.010 0.000 0.804 88 E CB 0.022 29.730 29.700 0.012 0.000 0.741 88 E HN 0.223 nan 8.360 nan 0.000 0.458 89 K N -1.057 119.347 120.400 0.006 0.000 2.525 89 K HA 0.042 4.364 4.320 0.004 0.000 0.192 89 K C 1.035 177.634 176.600 -0.003 0.000 1.029 89 K CA 0.501 56.788 56.287 0.001 0.000 1.029 89 K CB 0.159 32.659 32.500 0.001 0.000 0.814 89 K HN 0.272 nan 8.250 nan 0.000 0.503 90 G N 1.199 109.998 108.800 -0.002 0.000 2.143 90 G HA2 -0.264 3.698 3.960 0.004 0.000 0.248 90 G HA3 -0.264 3.698 3.960 0.004 0.000 0.248 90 G C 0.554 175.448 174.900 -0.009 0.000 0.991 90 G CA 0.071 45.168 45.100 -0.006 0.000 0.689 90 G HN 0.281 nan 8.290 nan 0.000 0.522 91 L N -0.171 121.048 121.223 -0.007 0.000 2.529 91 L HA 0.450 4.792 4.340 0.004 0.000 0.223 91 L C 1.424 178.291 176.870 -0.006 0.000 1.113 91 L CA 0.676 55.508 54.840 -0.013 0.000 0.861 91 L CB 0.030 42.081 42.059 -0.015 0.000 1.012 91 L HN 0.598 nan 8.230 nan 0.000 0.461 92 I N -5.269 115.303 120.570 0.003 0.000 2.865 92 I HA 0.406 4.578 4.170 0.004 0.000 0.302 92 I C 0.545 176.659 176.117 -0.005 0.000 1.140 92 I CA -0.686 60.616 61.300 0.002 0.000 1.021 92 I CB 2.216 40.225 38.000 0.015 0.000 1.233 92 I HN -0.248 nan 8.210 nan 0.000 0.427 93 E N 3.675 123.868 120.200 -0.011 0.000 2.166 93 E HA 0.503 4.855 4.350 0.004 0.000 0.192 93 E C 0.155 176.743 176.600 -0.020 0.000 0.967 93 E CA 0.848 57.239 56.400 -0.015 0.000 0.840 93 E CB 0.529 30.218 29.700 -0.017 0.000 0.795 93 E HN 0.900 nan 8.360 nan 0.000 0.470 94 A N -0.661 122.142 122.820 -0.029 0.000 2.605 94 A HA 0.576 4.898 4.320 0.004 0.000 0.294 94 A C -1.652 175.890 177.584 -0.070 0.000 1.062 94 A CA -0.643 51.368 52.037 -0.044 0.000 0.682 94 A CB 1.598 20.572 19.000 -0.042 0.000 1.278 94 A HN -0.037 nan 8.150 nan 0.000 0.410 95 V N 2.082 121.930 119.914 -0.109 0.000 2.384 95 V HA 0.418 4.540 4.120 0.004 0.000 0.287 95 V C -0.390 175.607 176.094 -0.162 0.000 1.020 95 V CA -0.133 62.052 62.300 -0.192 0.000 0.850 95 V CB 1.127 32.719 31.823 -0.385 0.000 0.987 95 V HN 0.637 nan 8.190 nan 0.000 0.436 96 I N 4.191 124.683 120.570 -0.131 0.000 2.321 96 I HA 0.413 4.585 4.170 0.004 0.000 0.291 96 I C 0.323 176.385 176.117 -0.093 0.000 0.998 96 I CA 0.164 61.406 61.300 -0.096 0.000 1.227 96 I CB 1.667 39.621 38.000 -0.076 0.000 1.368 96 I HN 0.561 nan 8.210 nan 0.000 0.466 97 T N 4.439 118.957 114.554 -0.061 0.000 2.863 97 T HA 0.287 4.639 4.350 0.004 0.000 0.285 97 T C 0.386 175.083 174.700 -0.006 0.000 1.009 97 T CA -0.401 61.699 62.100 -0.000 0.000 0.989 97 T CB 1.534 70.469 68.868 0.111 0.000 1.004 97 T HN 0.651 nan 8.240 nan 0.000 0.455 98 Q N 1.941 121.740 119.800 -0.002 0.000 2.360 98 Q HA 0.191 4.533 4.340 0.004 0.000 0.202 98 Q C -0.061 175.918 176.000 -0.035 0.000 0.915 98 Q CA -0.049 55.733 55.803 -0.035 0.000 0.943 98 Q CB 0.309 29.023 28.738 -0.039 0.000 1.064 98 Q HN 0.442 nan 8.270 nan 0.000 0.511 99 N N 1.018 119.726 118.700 0.014 0.000 2.509 99 N HA 0.165 4.907 4.740 0.004 0.000 0.287 99 N C 0.634 176.145 175.510 0.003 0.000 1.121 99 N CA -0.145 52.913 53.050 0.013 0.000 0.977 99 N CB 1.149 39.670 38.487 0.055 0.000 1.167 99 N HN 0.168 nan 8.380 nan 0.000 0.476 100 I N -2.214 118.346 120.570 -0.016 0.000 3.956 100 I HA 0.185 4.357 4.170 0.004 0.000 0.333 100 I C 0.414 176.543 176.117 0.020 0.000 1.302 100 I CA -0.044 61.250 61.300 -0.010 0.000 1.122 100 I CB -0.077 37.903 38.000 -0.033 0.000 1.013 100 I HN 0.222 nan 8.210 nan 0.000 0.405 101 D N 0.650 121.059 120.400 0.015 0.000 2.355 101 D HA -0.090 4.552 4.640 0.004 0.000 0.218 101 D C 1.146 177.434 176.300 -0.021 0.000 1.004 101 D CA -0.060 53.942 54.000 0.004 0.000 0.880 101 D CB -0.091 40.699 40.800 -0.017 0.000 0.911 101 D HN 0.177 nan 8.370 nan 0.000 0.528 102 R N -0.813 119.680 120.500 -0.011 0.000 4.000 102 R HA -0.183 4.159 4.340 0.004 0.000 0.362 102 R C 1.012 177.260 176.300 -0.087 0.000 1.183 102 R CA 0.737 56.829 56.100 -0.014 0.000 1.011 102 R CB -2.223 28.083 30.300 0.009 0.000 1.501 102 R HN 0.388 nan 8.270 nan 0.000 0.553 103 L N -0.475 120.618 121.223 -0.217 0.000 2.201 103 L HA -0.127 4.215 4.340 0.004 0.000 0.212 103 L C 2.383 178.985 176.870 -0.446 0.000 1.105 103 L CA 1.168 55.724 54.840 -0.472 0.000 0.775 103 L CB -0.457 41.055 42.059 -0.912 0.000 0.913 103 L HN 0.275 nan 8.230 nan 0.000 0.440 104 H N 0.106 119.104 119.070 -0.121 0.000 2.353 104 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 104 H C 2.311 177.632 175.328 -0.012 0.000 1.090 104 H CA 1.509 57.562 56.048 0.008 0.000 1.327 104 H CB -0.041 29.758 29.762 0.061 0.000 1.383 104 H HN 0.373 nan 8.280 nan 0.000 0.508 105 Q N 0.555 120.411 119.800 0.095 0.000 2.079 105 Q HA -0.050 4.292 4.340 0.004 0.000 0.200 105 Q C 2.393 178.403 176.000 0.015 0.000 0.974 105 Q CA 0.941 56.774 55.803 0.050 0.000 0.840 105 Q CB -0.072 28.688 28.738 0.037 0.000 0.898 105 Q HN 0.328 nan 8.270 nan 0.000 0.430 106 R N -0.103 120.382 120.500 -0.025 0.000 2.193 106 R HA 0.004 4.346 4.340 0.004 0.000 0.229 106 R C 1.841 178.126 176.300 -0.025 0.000 1.110 106 R CA 1.006 57.084 56.100 -0.037 0.000 0.988 106 R CB -0.207 30.049 30.300 -0.073 0.000 0.871 106 R HN 0.199 nan 8.270 nan 0.000 0.458 107 A N -0.154 122.658 122.820 -0.014 0.000 2.169 107 A HA 0.210 4.532 4.320 0.004 0.000 0.212 107 A C 1.489 179.101 177.584 0.048 0.000 1.153 107 A CA 0.924 52.980 52.037 0.031 0.000 0.756 107 A CB 0.127 19.183 19.000 0.092 0.000 0.813 107 A HN 0.431 nan 8.150 nan 0.000 0.471 108 G N -1.459 107.366 108.800 0.042 0.000 2.184 108 G HA2 -0.177 3.785 3.960 0.004 0.000 0.206 108 G HA3 -0.177 3.785 3.960 0.004 0.000 0.206 108 G C 0.278 175.205 174.900 0.045 0.000 0.995 108 G CA 0.137 45.260 45.100 0.038 0.000 0.651 108 G HN 0.554 nan 8.290 nan 0.000 0.511 109 S N 0.508 116.247 115.700 0.066 0.000 2.537 109 S HA 0.310 4.783 4.470 0.004 0.000 0.286 109 S C 1.384 176.005 174.600 0.035 0.000 1.299 109 S CA 0.402 58.636 58.200 0.057 0.000 1.067 109 S CB 1.368 64.616 63.200 0.080 0.000 0.864 109 S HN 0.477 nan 8.310 nan 0.000 0.494 110 K N 1.559 121.971 120.400 0.020 0.000 2.284 110 K HA 0.077 4.399 4.320 0.004 0.000 0.198 110 K C 0.391 176.993 176.600 0.004 0.000 1.048 110 K CA 0.503 56.797 56.287 0.012 0.000 0.987 110 K CB 0.143 32.648 32.500 0.009 0.000 0.800 110 K HN 0.204 nan 8.250 nan 0.000 0.486 111 K N 1.772 122.169 120.400 -0.004 0.000 2.464 111 K HA 0.222 4.544 4.320 0.004 0.000 0.252 111 K C -1.641 174.940 176.600 -0.032 0.000 1.000 111 K CA -0.353 55.925 56.287 -0.015 0.000 0.951 111 K CB 1.249 33.738 32.500 -0.019 0.000 1.183 111 K HN -0.243 nan 8.250 nan 0.000 0.445 112 V N 6.124 126.022 119.914 -0.026 0.000 2.483 112 V HA 0.482 4.604 4.120 0.004 0.000 0.297 112 V C -0.356 175.719 176.094 -0.031 0.000 1.027 112 V CA -0.789 61.486 62.300 -0.042 0.000 0.855 112 V CB 1.604 33.424 31.823 -0.005 0.000 0.995 112 V HN 0.639 nan 8.190 nan 0.000 0.424 113 I N 3.884 124.426 120.570 -0.047 0.000 2.312 113 I HA 0.381 4.553 4.170 0.004 0.000 0.290 113 I C 0.237 176.334 176.117 -0.032 0.000 1.008 113 I CA -0.240 61.038 61.300 -0.036 0.000 1.226 113 I CB 1.268 39.243 38.000 -0.042 0.000 1.371 113 I HN 0.637 nan 8.210 nan 0.000 0.468 114 E N 6.695 126.882 120.200 -0.021 0.000 1.993 114 E HA 0.220 4.573 4.350 0.004 0.000 0.271 114 E C 0.675 177.254 176.600 -0.034 0.000 1.008 114 E CA -0.221 56.168 56.400 -0.018 0.000 0.814 114 E CB 1.046 30.742 29.700 -0.006 0.000 1.098 114 E HN 0.645 nan 8.360 nan 0.000 0.407 115 L N 1.387 122.583 121.223 -0.044 0.000 2.465 115 L HA -0.022 4.320 4.340 0.004 0.000 0.224 115 L C 1.527 178.349 176.870 -0.081 0.000 1.145 115 L CA 0.595 55.401 54.840 -0.057 0.000 0.834 115 L CB 0.039 42.062 42.059 -0.061 0.000 0.944 115 L HN 0.450 nan 8.230 nan 0.000 0.451 116 A N -0.686 122.078 122.820 -0.093 0.000 2.589 116 A HA 0.541 4.863 4.320 0.004 0.000 0.283 116 A C 1.096 178.604 177.584 -0.127 0.000 1.187 116 A CA 0.326 52.276 52.037 -0.145 0.000 0.957 116 A CB 0.057 18.942 19.000 -0.193 0.000 1.175 116 A HN 0.387 nan 8.150 nan 0.000 0.532 117 G N 0.804 109.558 108.800 -0.076 0.000 2.539 117 G HA2 -0.117 3.845 3.960 0.004 0.000 0.256 117 G HA3 -0.117 3.845 3.960 0.004 0.000 0.256 117 G C -0.335 174.540 174.900 -0.041 0.000 1.233 117 G CA 0.342 45.410 45.100 -0.053 0.000 0.936 117 G HN 1.912 nan 8.290 nan 0.000 0.571 118 N N -2.927 115.753 118.700 -0.033 0.000 2.823 118 N HA 0.539 5.282 4.740 0.004 0.000 0.251 118 N C 0.431 175.949 175.510 0.012 0.000 1.392 118 N CA 0.106 53.156 53.050 -0.000 0.000 0.864 118 N CB 1.490 39.992 38.487 0.025 0.000 1.481 118 N HN 1.537 nan 8.380 nan 0.000 0.508 119 V N -3.236 116.718 119.914 0.066 0.000 3.573 119 V HA 0.238 4.360 4.120 0.004 0.000 0.270 119 V C 0.860 177.095 176.094 0.235 0.000 1.221 119 V CA 0.973 63.358 62.300 0.143 0.000 1.163 119 V CB -0.804 31.122 31.823 0.171 0.000 0.847 119 V HN 0.747 nan 8.190 nan 0.000 0.468 120 E N 0.390 120.697 120.200 0.179 0.000 2.389 120 E HA 0.181 4.533 4.350 0.004 0.000 0.199 120 E C 0.271 177.039 176.600 0.280 0.000 0.978 120 E CA 0.105 56.636 56.400 0.219 0.000 0.912 120 E CB 0.416 30.198 29.700 0.136 0.000 0.907 120 E HN 0.721 nan 8.360 nan 0.000 0.494 121 E N 0.002 120.327 120.200 0.210 0.000 2.179 121 E HA 0.396 4.748 4.350 0.004 0.000 0.275 121 E C -1.315 175.397 176.600 0.187 0.000 0.945 121 E CA -0.365 56.174 56.400 0.232 0.000 0.792 121 E CB 1.418 31.208 29.700 0.150 0.000 1.125 121 E HN -0.002 nan 8.360 nan 0.000 0.397 122 Y N 1.074 121.528 120.300 0.257 0.000 2.605 122 Y HA 0.490 5.042 4.550 0.003 0.000 0.343 122 Y C -0.874 175.252 175.900 0.377 0.000 1.036 122 Y CA -0.918 57.337 58.100 0.259 0.000 1.065 122 Y CB 1.721 40.324 38.460 0.238 0.000 1.288 122 Y HN 0.499 nan 8.280 nan 0.000 0.481 123 Y N -1.435 119.081 120.300 0.360 0.000 2.592 123 Y HA 0.522 5.074 4.550 0.003 0.000 0.334 123 Y C -1.038 175.043 175.900 0.301 0.000 1.136 123 Y CA -2.134 56.160 58.100 0.323 0.000 1.042 123 Y CB 0.255 38.830 38.460 0.192 0.000 1.325 123 Y HN 0.769 nan 8.280 nan 0.000 0.457 124 C N 3.200 122.763 119.300 0.438 0.000 2.648 124 C HA 0.179 4.641 4.460 0.004 0.000 0.415 124 C C 1.922 177.099 174.990 0.312 0.000 1.366 124 C CA 0.384 59.575 59.018 0.288 0.000 1.756 124 C CB -0.020 27.893 27.740 0.289 0.000 2.549 124 C HN 0.974 nan 8.230 nan 0.000 0.597 125 V N 5.877 125.907 119.914 0.194 0.000 2.469 125 V HA -0.115 4.007 4.120 0.004 0.000 0.251 125 V C 2.446 178.673 176.094 0.222 0.000 1.064 125 V CA 2.617 65.059 62.300 0.236 0.000 1.066 125 V CB -0.685 31.273 31.823 0.225 0.000 0.667 125 V HN 1.000 nan 8.190 nan 0.000 0.461 126 R N 0.383 120.984 120.500 0.167 0.000 2.055 126 R HA -0.016 4.326 4.340 0.004 0.000 0.221 126 R C 2.196 178.570 176.300 0.123 0.000 1.154 126 R CA 2.267 58.438 56.100 0.119 0.000 0.975 126 R CB -1.096 29.254 30.300 0.083 0.000 0.869 126 R HN 0.695 nan 8.270 nan 0.000 0.437 127 C N -0.397 118.987 119.300 0.140 0.000 2.926 127 C HA 0.462 4.924 4.460 0.004 0.000 0.272 127 C C 0.294 175.364 174.990 0.134 0.000 1.249 127 C CA 0.070 59.158 59.018 0.117 0.000 1.691 127 C CB -0.399 27.402 27.740 0.103 0.000 1.983 127 C HN 0.710 nan 8.230 nan 0.000 0.615 128 E N 0.060 120.386 120.200 0.211 0.000 3.496 128 E HA -0.268 4.084 4.350 0.004 0.000 0.300 128 E C 0.209 176.930 176.600 0.201 0.000 0.877 128 E CA 0.953 57.487 56.400 0.224 0.000 1.050 128 E CB -1.287 28.447 29.700 0.057 0.000 1.532 128 E HN 0.872 nan 8.360 nan 0.000 0.447 129 K N 2.089 122.614 120.400 0.208 0.000 2.484 129 K HA 0.011 4.333 4.320 0.004 0.000 0.280 129 K C -0.194 176.515 176.600 0.181 0.000 1.013 129 K CA 0.528 56.899 56.287 0.140 0.000 1.029 129 K CB 0.515 33.099 32.500 0.140 0.000 0.902 129 K HN -0.027 nan 8.250 nan 0.000 0.481 130 K N 3.224 123.639 120.400 0.025 0.000 2.218 130 K HA 0.180 4.502 4.320 0.004 0.000 0.276 130 K C -1.028 175.481 176.600 -0.152 0.000 1.022 130 K CA -0.219 56.112 56.287 0.073 0.000 0.946 130 K CB 0.649 33.175 32.500 0.043 0.000 1.000 130 K HN 0.402 nan 8.250 nan 0.000 0.468 131 Y N -0.478 119.935 120.300 0.188 0.000 2.534 131 Y HA 0.154 4.706 4.550 0.003 0.000 0.345 131 Y C 0.481 176.491 175.900 0.184 0.000 1.031 131 Y CA -0.903 57.285 58.100 0.146 0.000 1.022 131 Y CB 2.154 40.690 38.460 0.127 0.000 1.292 131 Y HN 0.649 nan 8.280 nan 0.000 0.459 132 T N -2.084 112.624 114.554 0.256 0.000 2.902 132 T HA 0.236 4.588 4.350 0.004 0.000 0.280 132 T C 0.957 175.741 174.700 0.141 0.000 0.992 132 T CA -0.451 61.772 62.100 0.205 0.000 1.015 132 T CB 1.439 70.371 68.868 0.107 0.000 1.044 132 T HN 0.582 nan 8.240 nan 0.000 0.520 133 V N 1.066 121.089 119.914 0.182 0.000 2.392 133 V HA -0.139 3.983 4.120 0.004 0.000 0.249 133 V C 2.361 178.329 176.094 -0.210 0.000 1.059 133 V CA 2.197 64.505 62.300 0.013 0.000 1.051 133 V CB -0.900 31.073 31.823 0.251 0.000 0.658 133 V HN 0.976 nan 8.190 nan 0.000 0.455 134 E N -0.759 119.374 120.200 -0.111 0.000 2.152 134 E HA -0.169 4.183 4.350 0.004 0.000 0.192 134 E C 1.880 178.395 176.600 -0.142 0.000 0.983 134 E CA 1.135 57.444 56.400 -0.151 0.000 0.818 134 E CB -0.171 29.480 29.700 -0.081 0.000 0.758 134 E HN 0.633 nan 8.360 nan 0.000 0.467 135 D N 0.587 120.942 120.400 -0.074 0.000 2.123 135 D HA -0.136 4.506 4.640 0.004 0.000 0.196 135 D C 2.035 178.246 176.300 -0.149 0.000 0.992 135 D CA 0.859 54.839 54.000 -0.032 0.000 0.833 135 D CB -0.114 40.772 40.800 0.143 0.000 0.954 135 D HN 0.026 nan 8.370 nan 0.000 0.455 136 V N 0.954 120.698 119.914 -0.282 0.000 2.379 136 V HA -0.160 3.962 4.120 0.004 0.000 0.245 136 V C 2.512 178.368 176.094 -0.396 0.000 1.044 136 V CA 0.780 62.825 62.300 -0.425 0.000 1.036 136 V CB -0.244 31.135 31.823 -0.741 0.000 0.664 136 V HN 0.157 nan 8.190 nan 0.000 0.453 137 I N 0.267 120.550 120.570 -0.479 0.000 2.194 137 I HA -0.347 3.825 4.170 0.004 0.000 0.246 137 I C 2.547 178.515 176.117 -0.248 0.000 1.093 137 I CA 2.174 63.199 61.300 -0.460 0.000 1.355 137 I CB -0.364 37.309 38.000 -0.545 0.000 1.046 137 I HN 0.289 nan 8.210 nan 0.000 0.413 138 K N 1.474 121.756 120.400 -0.197 0.000 2.026 138 K HA -0.195 4.127 4.320 0.004 0.000 0.208 138 K C 2.067 178.597 176.600 -0.117 0.000 1.048 138 K CA 1.569 57.780 56.287 -0.126 0.000 0.929 138 K CB -0.050 32.396 32.500 -0.090 0.000 0.713 138 K HN 0.118 nan 8.250 nan 0.000 0.439 139 K N 0.284 120.595 120.400 -0.147 0.000 2.147 139 K HA -0.099 4.223 4.320 0.004 0.000 0.205 139 K C 1.902 178.418 176.600 -0.139 0.000 1.049 139 K CA 1.386 57.585 56.287 -0.146 0.000 0.936 139 K CB -0.118 32.260 32.500 -0.203 0.000 0.722 139 K HN 0.193 nan 8.250 nan 0.000 0.446 140 L N 0.889 122.019 121.223 -0.156 0.000 2.551 140 L HA -0.097 4.245 4.340 0.004 0.000 0.228 140 L C 1.615 178.453 176.870 -0.054 0.000 1.153 140 L CA 0.714 55.490 54.840 -0.107 0.000 0.851 140 L CB -0.169 41.843 42.059 -0.078 0.000 0.959 140 L HN 0.180 nan 8.230 nan 0.000 0.451 141 E N -0.489 119.674 120.200 -0.061 0.000 2.347 141 E HA -0.110 4.242 4.350 0.004 0.000 0.196 141 E C 1.547 178.130 176.600 -0.028 0.000 1.008 141 E CA 1.156 57.534 56.400 -0.037 0.000 0.852 141 E CB 0.171 29.846 29.700 -0.042 0.000 0.783 141 E HN 0.466 nan 8.360 nan 0.000 0.505 142 S N -1.426 114.252 115.700 -0.037 0.000 2.847 142 S HA 0.232 4.704 4.470 0.004 0.000 0.254 142 S C 0.073 174.655 174.600 -0.030 0.000 1.039 142 S CA -0.620 57.563 58.200 -0.029 0.000 1.113 142 S CB 1.136 64.318 63.200 -0.029 0.000 1.092 142 S HN -0.005 nan 8.310 nan 0.000 0.620 143 S N 1.105 116.781 115.700 -0.039 0.000 2.570 143 S HA 0.428 4.900 4.470 0.004 0.000 0.270 143 S C -0.618 173.963 174.600 -0.032 0.000 1.149 143 S CA -0.196 57.981 58.200 -0.039 0.000 0.837 143 S CB 1.476 64.639 63.200 -0.062 0.000 1.124 143 S HN 0.260 nan 8.310 nan 0.000 0.465 144 D N 1.222 121.615 120.400 -0.011 0.000 2.289 144 D HA 0.036 4.679 4.640 0.004 0.000 0.207 144 D C 0.881 177.194 176.300 0.021 0.000 0.966 144 D CA 1.023 55.038 54.000 0.024 0.000 0.868 144 D CB -0.297 40.530 40.800 0.044 0.000 0.943 144 D HN 0.538 nan 8.370 nan 0.000 0.514 145 V N -3.722 116.167 119.914 -0.042 0.000 2.925 145 V HA 0.613 4.735 4.120 0.004 0.000 0.311 145 V C -3.127 172.848 176.094 -0.198 0.000 1.104 145 V CA -2.338 59.898 62.300 -0.107 0.000 0.954 145 V CB 2.458 34.288 31.823 0.012 0.000 1.022 145 V HN -0.207 nan 8.190 nan 0.000 0.427 146 P HA 0.443 nan 4.420 nan 0.000 0.286 146 P C -1.365 175.814 177.300 -0.202 0.000 1.269 146 P CA -0.163 62.758 63.100 -0.299 0.000 0.787 146 P CB 1.297 32.747 31.700 -0.417 0.000 0.920 147 L N 3.239 124.350 121.223 -0.185 0.000 2.346 147 L HA 0.307 4.649 4.340 0.004 0.000 0.274 147 L C 0.719 177.496 176.870 -0.155 0.000 1.007 147 L CA -1.079 53.686 54.840 -0.125 0.000 0.818 147 L CB 1.462 43.480 42.059 -0.067 0.000 1.284 147 L HN 0.517 nan 8.230 nan 0.000 0.424 148 C N 2.479 121.732 119.300 -0.078 0.000 2.642 148 C HA 0.033 4.495 4.460 0.004 0.000 0.420 148 C C 1.767 176.807 174.990 0.084 0.000 1.349 148 C CA -0.265 58.769 59.018 0.027 0.000 1.821 148 C CB -0.287 27.529 27.740 0.127 0.000 2.637 148 C HN 0.802 nan 8.230 nan 0.000 0.605 149 D N 2.232 122.749 120.400 0.196 0.000 2.317 149 D HA -0.047 4.595 4.640 0.004 0.000 0.211 149 D C 1.095 177.459 176.300 0.108 0.000 0.966 149 D CA 1.197 55.282 54.000 0.141 0.000 0.876 149 D CB 0.128 41.036 40.800 0.181 0.000 0.927 149 D HN 0.689 nan 8.370 nan 0.000 0.519 150 D N -0.674 119.800 120.400 0.125 0.000 2.262 150 D HA -0.023 4.619 4.640 0.004 0.000 0.212 150 D C 1.866 178.207 176.300 0.068 0.000 0.964 150 D CA 0.568 54.620 54.000 0.087 0.000 0.875 150 D CB 0.229 41.083 40.800 0.090 0.000 0.996 150 D HN 0.307 nan 8.370 nan 0.000 0.497 151 C N -1.483 117.862 119.300 0.074 0.000 3.911 151 C HA 0.437 4.899 4.460 0.004 0.000 0.318 151 C C 0.755 175.770 174.990 0.043 0.000 1.643 151 C CA -0.462 58.589 59.018 0.055 0.000 1.845 151 C CB -0.883 26.892 27.740 0.060 0.000 2.981 151 C HN 0.198 nan 8.230 nan 0.000 0.656 152 N N 1.134 119.858 118.700 0.041 0.000 2.778 152 N HA -0.164 4.578 4.740 0.004 0.000 0.249 152 N C -0.079 175.441 175.510 0.017 0.000 1.069 152 N CA 1.054 54.116 53.050 0.020 0.000 0.831 152 N CB -1.437 37.057 38.487 0.012 0.000 1.142 152 N HN 0.777 nan 8.380 nan 0.000 0.573 153 S N -0.321 115.400 115.700 0.035 0.000 2.645 153 S HA 0.408 4.880 4.470 0.004 0.000 0.266 153 S C 0.136 174.758 174.600 0.038 0.000 1.258 153 S CA -0.705 57.518 58.200 0.039 0.000 0.990 153 S CB 1.094 64.330 63.200 0.060 0.000 0.967 153 S HN 0.356 nan 8.310 nan 0.000 0.556 154 L N 2.204 123.458 121.223 0.053 0.000 2.513 154 L HA 0.288 4.630 4.340 0.004 0.000 0.272 154 L C -0.729 176.206 176.870 0.108 0.000 1.187 154 L CA 0.626 55.511 54.840 0.074 0.000 0.895 154 L CB -0.429 41.688 42.059 0.096 0.000 1.147 154 L HN 0.471 nan 8.230 nan 0.000 0.483 155 I N 6.061 126.680 120.570 0.082 0.000 2.395 155 I HA 0.361 4.534 4.170 0.004 0.000 0.289 155 I C 0.234 176.544 176.117 0.322 0.000 1.023 155 I CA -0.356 61.007 61.300 0.104 0.000 1.350 155 I CB 0.599 38.543 38.000 -0.092 0.000 1.409 155 I HN 0.708 nan 8.210 nan 0.000 0.507 156 R N 6.312 126.921 120.500 0.182 0.000 2.854 156 R HA 0.710 5.053 4.340 0.004 0.000 0.271 156 R C -3.021 173.167 176.300 -0.185 0.000 0.994 156 R CA -2.155 54.007 56.100 0.103 0.000 0.945 156 R CB 0.996 31.166 30.300 -0.217 0.000 1.194 156 R HN 0.136 nan 8.270 nan 0.000 0.476 157 P HA 0.040 nan 4.420 nan 0.000 0.271 157 P C -0.765 176.275 177.300 -0.432 0.000 1.216 157 P CA -0.399 62.197 63.100 -0.838 0.000 0.776 157 P CB 0.523 31.898 31.700 -0.541 0.000 0.881 158 N N 2.420 120.963 118.700 -0.263 0.000 3.111 158 N HA 0.115 4.857 4.740 0.004 0.000 0.302 158 N C -0.636 174.835 175.510 -0.065 0.000 1.317 158 N CA 0.119 53.198 53.050 0.050 0.000 1.151 158 N CB -1.172 37.412 38.487 0.162 0.000 1.456 158 N HN 0.337 nan 8.380 nan 0.000 0.547 159 I N 0.096 120.567 120.570 -0.164 0.000 2.460 159 I HA 0.219 4.391 4.170 0.004 0.000 0.298 159 I C -0.039 175.950 176.117 -0.213 0.000 0.989 159 I CA -1.191 59.960 61.300 -0.248 0.000 1.173 159 I CB 2.019 39.755 38.000 -0.439 0.000 1.338 159 I HN -0.190 nan 8.210 nan 0.000 0.456 160 V N 6.562 126.355 119.914 -0.202 0.000 2.405 160 V HA 0.143 4.265 4.120 0.004 0.000 0.264 160 V C -0.007 175.938 176.094 -0.248 0.000 1.048 160 V CA -0.085 62.132 62.300 -0.138 0.000 0.966 160 V CB -0.508 31.237 31.823 -0.130 0.000 1.015 160 V HN 0.349 nan 8.190 nan 0.000 0.477 161 F N 3.809 123.656 119.950 -0.173 0.000 2.410 161 F HA 0.447 4.977 4.527 0.005 0.000 0.334 161 F C 0.614 176.345 175.800 -0.115 0.000 1.134 161 F CA -0.427 57.504 58.000 -0.115 0.000 1.227 161 F CB 0.503 39.442 39.000 -0.102 0.000 1.194 161 F HN 0.318 nan 8.300 nan 0.000 0.571 162 F N 1.513 121.595 119.950 0.220 0.000 2.623 162 F HA 0.286 4.815 4.527 0.003 0.000 0.383 162 F C 1.266 177.162 175.800 0.160 0.000 1.077 162 F CA 1.213 59.305 58.000 0.154 0.000 1.268 162 F CB -0.236 38.844 39.000 0.133 0.000 1.053 162 F HN 0.680 nan 8.300 nan 0.000 0.571 163 G N 1.606 110.572 108.800 0.276 0.000 2.213 163 G HA2 -0.213 3.749 3.960 0.004 0.000 0.226 163 G HA3 -0.213 3.749 3.960 0.004 0.000 0.226 163 G C 0.058 175.047 174.900 0.148 0.000 0.992 163 G CA -0.360 44.858 45.100 0.197 0.000 0.632 163 G HN 0.552 nan 8.290 nan 0.000 0.511 164 E N 0.812 121.093 120.200 0.135 0.000 2.283 164 E HA 0.419 4.771 4.350 0.004 0.000 0.271 164 E C -0.240 176.405 176.600 0.073 0.000 1.031 164 E CA -0.883 55.581 56.400 0.107 0.000 0.868 164 E CB 0.554 30.322 29.700 0.113 0.000 1.094 164 E HN 0.221 nan 8.360 nan 0.000 0.401 165 N N 1.219 119.959 118.700 0.066 0.000 2.479 165 N HA 0.048 4.790 4.740 0.004 0.000 0.257 165 N C -0.546 174.982 175.510 0.028 0.000 1.232 165 N CA -0.114 52.964 53.050 0.046 0.000 0.920 165 N CB 0.269 38.782 38.487 0.043 0.000 1.105 165 N HN 0.230 nan 8.380 nan 0.000 0.444 166 L N 3.063 124.294 121.223 0.014 0.000 2.473 166 L HA 0.238 4.580 4.340 0.004 0.000 0.268 166 L C -1.643 175.226 176.870 -0.001 0.000 1.215 166 L CA -1.182 53.655 54.840 -0.005 0.000 0.823 166 L CB -0.418 41.633 42.059 -0.013 0.000 1.099 166 L HN 0.523 nan 8.230 nan 0.000 0.483 167 P HA 0.035 nan 4.420 nan 0.000 0.264 167 P C -0.499 176.795 177.300 -0.010 0.000 1.193 167 P CA -0.150 62.944 63.100 -0.010 0.000 0.763 167 P CB 0.604 32.293 31.700 -0.018 0.000 0.810 168 Q N 1.665 121.461 119.800 -0.007 0.000 2.079 168 Q HA -0.141 4.201 4.340 0.004 0.000 0.200 168 Q C 1.466 177.461 176.000 -0.009 0.000 0.974 168 Q CA 1.726 57.526 55.803 -0.005 0.000 0.840 168 Q CB -0.305 28.432 28.738 -0.002 0.000 0.898 168 Q HN 0.476 nan 8.270 nan 0.000 0.430 169 D N 0.332 120.725 120.400 -0.012 0.000 2.097 169 D HA -0.108 4.534 4.640 0.004 0.000 0.197 169 D C 1.807 178.097 176.300 -0.016 0.000 0.984 169 D CA 1.461 55.453 54.000 -0.014 0.000 0.826 169 D CB -0.316 40.475 40.800 -0.015 0.000 0.973 169 D HN 0.274 nan 8.370 nan 0.000 0.460 170 A N 0.852 123.661 122.820 -0.018 0.000 1.877 170 A HA -0.156 4.166 4.320 0.004 0.000 0.216 170 A C 2.175 179.745 177.584 -0.023 0.000 1.186 170 A CA 1.143 53.166 52.037 -0.022 0.000 0.620 170 A CB -0.781 18.205 19.000 -0.024 0.000 0.822 170 A HN 0.246 nan 8.150 nan 0.000 0.443 171 L N -0.626 120.584 121.223 -0.020 0.000 2.046 171 L HA -0.093 4.249 4.340 0.004 0.000 0.208 171 L C 2.356 179.216 176.870 -0.018 0.000 1.077 171 L CA 1.979 56.807 54.840 -0.020 0.000 0.747 171 L CB -0.569 41.482 42.059 -0.012 0.000 0.896 171 L HN 0.258 nan 8.230 nan 0.000 0.432 172 R N -0.084 120.407 120.500 -0.014 0.000 2.081 172 R HA -0.143 4.199 4.340 0.004 0.000 0.235 172 R C 2.308 178.599 176.300 -0.016 0.000 1.131 172 R CA 1.559 57.652 56.100 -0.012 0.000 0.960 172 R CB -0.547 29.748 30.300 -0.009 0.000 0.856 172 R HN 0.561 nan 8.270 nan 0.000 0.436 173 E N -0.219 119.970 120.200 -0.018 0.000 2.072 173 E HA -0.135 4.217 4.350 0.004 0.000 0.191 173 E C 1.807 178.392 176.600 -0.026 0.000 0.985 173 E CA 1.017 57.405 56.400 -0.021 0.000 0.801 173 E CB -0.034 29.654 29.700 -0.021 0.000 0.750 173 E HN 0.360 nan 8.360 nan 0.000 0.452 174 A N 1.149 123.951 122.820 -0.030 0.000 1.877 174 A HA -0.181 4.141 4.320 0.004 0.000 0.216 174 A C 2.138 179.699 177.584 -0.038 0.000 1.186 174 A CA 1.303 53.317 52.037 -0.039 0.000 0.620 174 A CB -0.626 18.347 19.000 -0.044 0.000 0.822 174 A HN 0.306 nan 8.150 nan 0.000 0.443 175 I N -0.389 120.162 120.570 -0.032 0.000 2.226 175 I HA -0.206 3.967 4.170 0.004 0.000 0.245 175 I C 2.717 178.819 176.117 -0.025 0.000 1.100 175 I CA 1.080 62.363 61.300 -0.029 0.000 1.374 175 I CB -0.698 37.291 38.000 -0.020 0.000 1.057 175 I HN 0.411 nan 8.210 nan 0.000 0.413 176 G N 1.168 109.955 108.800 -0.021 0.000 2.459 176 G HA2 -0.222 3.740 3.960 0.004 0.000 0.217 176 G HA3 -0.222 3.740 3.960 0.004 0.000 0.217 176 G C 1.710 176.597 174.900 -0.021 0.000 1.183 176 G CA 0.614 45.703 45.100 -0.018 0.000 0.776 176 G HN 0.259 nan 8.290 nan 0.000 0.552 177 L N 0.710 121.918 121.223 -0.025 0.000 2.046 177 L HA -0.093 4.249 4.340 0.004 0.000 0.208 177 L C 3.226 180.078 176.870 -0.029 0.000 1.077 177 L CA 1.287 56.111 54.840 -0.027 0.000 0.747 177 L CB -0.284 41.756 42.059 -0.031 0.000 0.896 177 L HN 0.185 nan 8.230 nan 0.000 0.432 178 S N -0.531 115.148 115.700 -0.035 0.000 2.383 178 S HA -0.163 4.309 4.470 0.004 0.000 0.227 178 S C 2.157 176.738 174.600 -0.032 0.000 1.026 178 S CA 1.461 59.637 58.200 -0.041 0.000 0.981 178 S CB -0.230 62.938 63.200 -0.055 0.000 0.818 178 S HN 0.630 nan 8.310 nan 0.000 0.472 179 S N 1.759 117.443 115.700 -0.026 0.000 2.428 179 S HA 0.052 4.524 4.470 0.004 0.000 0.230 179 S C 1.698 176.288 174.600 -0.016 0.000 1.014 179 S CA 0.334 58.522 58.200 -0.019 0.000 0.957 179 S CB -0.236 62.955 63.200 -0.015 0.000 0.784 179 S HN 0.400 nan 8.310 nan 0.000 0.499 180 R N 1.406 121.896 120.500 -0.017 0.000 2.161 180 R HA 0.335 4.677 4.340 0.004 0.000 0.213 180 R C 0.955 177.246 176.300 -0.015 0.000 1.055 180 R CA 0.576 56.667 56.100 -0.014 0.000 0.996 180 R CB -0.332 29.959 30.300 -0.015 0.000 0.901 180 R HN 0.489 nan 8.270 nan 0.000 0.456 181 A N 1.084 123.893 122.820 -0.017 0.000 2.440 181 A HA 0.097 4.419 4.320 0.004 0.000 0.251 181 A C 1.124 178.700 177.584 -0.014 0.000 1.089 181 A CA -0.079 51.949 52.037 -0.017 0.000 0.779 181 A CB 0.499 19.487 19.000 -0.019 0.000 1.022 181 A HN 0.346 nan 8.150 nan 0.000 0.492 182 S N 1.531 117.223 115.700 -0.013 0.000 2.489 182 S HA 0.176 4.649 4.470 0.004 0.000 0.228 182 S C 0.189 174.783 174.600 -0.009 0.000 0.995 182 S CA 0.589 58.782 58.200 -0.011 0.000 0.934 182 S CB -0.324 62.868 63.200 -0.014 0.000 0.771 182 S HN 0.914 nan 8.310 nan 0.000 0.522 183 L N 1.158 122.376 121.223 -0.009 0.000 2.470 183 L HA 0.715 5.057 4.340 0.004 0.000 0.268 183 L C -1.210 175.663 176.870 0.005 0.000 0.964 183 L CA -0.866 53.975 54.840 0.001 0.000 0.839 183 L CB 2.132 44.186 42.059 -0.007 0.000 1.276 183 L HN 0.269 nan 8.230 nan 0.000 0.403 184 M N 6.291 125.897 119.600 0.010 0.000 2.268 184 M HA 0.658 5.140 4.480 0.004 0.000 0.344 184 M C -1.675 174.643 176.300 0.031 0.000 1.106 184 M CA 0.090 55.392 55.300 0.003 0.000 1.010 184 M CB 1.116 33.701 32.600 -0.025 0.000 1.649 184 M HN 0.474 nan 8.290 nan 0.000 0.443 185 I N 5.773 126.364 120.570 0.036 0.000 2.382 185 I HA 0.371 4.544 4.170 0.004 0.000 0.285 185 I C -0.909 175.198 176.117 -0.015 0.000 1.007 185 I CA -1.046 60.285 61.300 0.052 0.000 1.142 185 I CB 1.468 39.548 38.000 0.134 0.000 1.289 185 I HN 0.395 nan 8.210 nan 0.000 0.453 186 V N 7.713 127.600 119.914 -0.046 0.000 2.461 186 V HA 0.277 4.399 4.120 0.004 0.000 0.275 186 V C -0.088 175.940 176.094 -0.109 0.000 1.047 186 V CA -0.286 61.972 62.300 -0.070 0.000 0.955 186 V CB 1.219 33.002 31.823 -0.066 0.000 0.988 186 V HN 0.406 nan 8.190 nan 0.000 0.471 187 L N 4.306 125.474 121.223 -0.093 0.000 2.342 187 L HA 0.727 5.069 4.340 0.004 0.000 0.276 187 L C 0.838 177.662 176.870 -0.078 0.000 0.997 187 L CA 0.175 54.943 54.840 -0.121 0.000 0.838 187 L CB 1.388 43.388 42.059 -0.099 0.000 1.224 187 L HN 0.829 nan 8.230 nan 0.000 0.416 188 G N 1.556 110.304 108.800 -0.086 0.000 2.176 188 G HA2 -0.256 3.706 3.960 0.004 0.000 0.252 188 G HA3 -0.256 3.706 3.960 0.004 0.000 0.252 188 G C 0.162 175.043 174.900 -0.032 0.000 1.024 188 G CA 0.439 45.505 45.100 -0.056 0.000 0.755 188 G HN 0.679 nan 8.290 nan 0.000 0.507 189 S N -0.611 115.069 115.700 -0.032 0.000 2.473 189 S HA 0.670 5.142 4.470 0.004 0.000 0.307 189 S C 1.417 176.016 174.600 -0.002 0.000 1.094 189 S CA 0.603 58.792 58.200 -0.017 0.000 1.070 189 S CB 1.404 64.586 63.200 -0.030 0.000 1.019 189 S HN 1.218 nan 8.310 nan 0.000 0.480 190 S N 4.355 120.064 115.700 0.015 0.000 2.561 190 S HA 0.143 4.615 4.470 0.004 0.000 0.225 190 S C 0.827 175.469 174.600 0.070 0.000 0.977 190 S CA 0.042 58.263 58.200 0.036 0.000 0.926 190 S CB -0.968 62.253 63.200 0.036 0.000 0.769 190 S HN 0.969 nan 8.310 nan 0.000 0.533 191 L N 0.137 121.391 121.223 0.051 0.000 3.597 191 L HA -0.156 4.186 4.340 0.004 0.000 0.440 191 L C 0.829 177.769 176.870 0.117 0.000 1.277 191 L CA 0.307 55.186 54.840 0.065 0.000 0.852 191 L CB -2.026 40.141 42.059 0.179 0.000 1.708 191 L HN 0.480 nan 8.230 nan 0.000 0.885 192 V N -4.548 115.421 119.914 0.091 0.000 3.556 192 V HA 0.319 4.441 4.120 0.004 0.000 0.287 192 V C 0.788 177.027 176.094 0.242 0.000 1.422 192 V CA -0.046 62.365 62.300 0.185 0.000 1.038 192 V CB 1.249 33.161 31.823 0.149 0.000 0.850 192 V HN 0.098 nan 8.190 nan 0.000 0.437 193 V N 1.804 121.792 119.914 0.123 0.000 2.394 193 V HA 0.529 4.651 4.120 0.004 0.000 0.282 193 V C -0.558 175.570 176.094 0.057 0.000 1.031 193 V CA -0.442 61.981 62.300 0.205 0.000 0.881 193 V CB 0.837 32.776 31.823 0.193 0.000 0.982 193 V HN 0.400 nan 8.190 nan 0.000 0.451 194 Y N 5.790 126.163 120.300 0.121 0.000 2.419 194 Y HA 0.476 5.029 4.550 0.006 0.000 0.328 194 Y C -0.918 175.017 175.900 0.059 0.000 1.162 194 Y CA -1.937 56.213 58.100 0.084 0.000 1.174 194 Y CB 1.224 39.740 38.460 0.093 0.000 1.228 194 Y HN 0.460 nan 8.280 nan 0.000 0.473 195 P HA 0.100 nan 4.420 nan 0.000 0.249 195 P C 0.787 178.046 177.300 -0.069 0.000 1.229 195 P CA 0.709 63.877 63.100 0.112 0.000 0.788 195 P CB 0.143 31.901 31.700 0.097 0.000 1.072 196 A N 1.422 124.183 122.820 -0.099 0.000 1.986 196 A HA -0.099 4.224 4.320 0.004 0.000 0.220 196 A C 2.395 179.826 177.584 -0.254 0.000 1.171 196 A CA 1.867 53.817 52.037 -0.144 0.000 0.640 196 A CB -1.296 17.638 19.000 -0.109 0.000 0.811 196 A HN 0.267 nan 8.150 nan 0.000 0.451 197 A N -0.470 122.103 122.820 -0.412 0.000 2.024 197 A HA -0.171 4.151 4.320 0.004 0.000 0.220 197 A C 1.792 178.994 177.584 -0.636 0.000 1.164 197 A CA 1.616 53.325 52.037 -0.546 0.000 0.643 197 A CB -0.395 18.088 19.000 -0.862 0.000 0.806 197 A HN 0.664 nan 8.150 nan 0.000 0.451 198 E N -0.608 119.322 120.200 -0.451 0.000 2.479 198 E HA 0.140 4.492 4.350 0.004 0.000 0.193 198 E C 1.457 177.888 176.600 -0.280 0.000 1.049 198 E CA -0.196 56.007 56.400 -0.328 0.000 0.870 198 E CB -0.045 29.626 29.700 -0.048 0.000 0.944 198 E HN 0.644 nan 8.360 nan 0.000 0.492 199 L N 0.919 121.984 121.223 -0.264 0.000 2.046 199 L HA -0.118 4.224 4.340 0.004 0.000 0.208 199 L C -0.687 176.064 176.870 -0.199 0.000 1.077 199 L CA 1.236 55.965 54.840 -0.185 0.000 0.747 199 L CB -1.407 40.564 42.059 -0.147 0.000 0.896 199 L HN 0.095 nan 8.230 nan 0.000 0.432 200 P HA -0.207 nan 4.420 nan 0.000 0.215 200 P C 1.794 178.974 177.300 -0.201 0.000 1.153 200 P CA 1.160 64.119 63.100 -0.235 0.000 0.853 200 P CB 0.034 31.551 31.700 -0.305 0.000 0.788 201 L N -0.776 120.274 121.223 -0.288 0.000 2.046 201 L HA -0.141 4.201 4.340 0.004 0.000 0.208 201 L C 2.206 179.039 176.870 -0.062 0.000 1.077 201 L CA 1.733 56.497 54.840 -0.127 0.000 0.747 201 L CB -1.138 40.865 42.059 -0.094 0.000 0.896 201 L HN -0.133 nan 8.230 nan 0.000 0.432 202 I N -1.143 119.379 120.570 -0.081 0.000 2.226 202 I HA -0.320 3.852 4.170 0.004 0.000 0.245 202 I C 2.231 178.325 176.117 -0.037 0.000 1.100 202 I CA 1.713 62.986 61.300 -0.046 0.000 1.374 202 I CB -0.663 37.307 38.000 -0.050 0.000 1.057 202 I HN 0.286 nan 8.210 nan 0.000 0.413 203 T N 0.468 114.992 114.554 -0.051 0.000 2.652 203 T HA -0.156 4.196 4.350 0.004 0.000 0.267 203 T C 2.003 176.692 174.700 -0.019 0.000 1.039 203 T CA 1.506 63.585 62.100 -0.035 0.000 1.153 203 T CB -0.348 68.496 68.868 -0.040 0.000 0.863 203 T HN 0.100 nan 8.240 nan 0.000 0.428 204 V N 1.615 121.518 119.914 -0.018 0.000 2.295 204 V HA -0.149 3.973 4.120 0.004 0.000 0.246 204 V C 2.715 178.814 176.094 0.007 0.000 1.049 204 V CA 1.510 63.811 62.300 0.002 0.000 1.024 204 V CB -0.491 31.341 31.823 0.015 0.000 0.648 204 V HN 0.328 nan 8.190 nan 0.000 0.447 205 R N 0.081 120.585 120.500 0.007 0.000 2.148 205 R HA -0.021 4.321 4.340 0.004 0.000 0.227 205 R C 2.270 178.573 176.300 0.006 0.000 1.103 205 R CA 1.270 57.377 56.100 0.012 0.000 0.983 205 R CB -0.674 29.636 30.300 0.017 0.000 0.874 205 R HN 0.501 nan 8.270 nan 0.000 0.451 206 S N -0.971 114.729 115.700 -0.000 0.000 2.527 206 S HA 0.137 4.609 4.470 0.004 0.000 0.222 206 S C 1.258 175.857 174.600 -0.001 0.000 0.985 206 S CA 0.802 59.001 58.200 -0.002 0.000 0.921 206 S CB 0.730 63.925 63.200 -0.007 0.000 0.772 206 S HN 0.626 nan 8.310 nan 0.000 0.529 207 G N 0.558 109.358 108.800 0.000 0.000 2.227 207 G HA2 -0.053 3.909 3.960 0.004 0.000 0.168 207 G HA3 -0.053 3.909 3.960 0.004 0.000 0.168 207 G C 0.239 175.140 174.900 0.001 0.000 1.006 207 G CA -0.422 44.679 45.100 0.002 0.000 0.684 207 G HN 0.736 nan 8.290 nan 0.000 0.489 208 G N -0.123 108.676 108.800 -0.001 0.000 2.547 208 G HA2 0.599 4.561 3.960 0.004 0.000 0.291 208 G HA3 0.599 4.561 3.960 0.004 0.000 0.291 208 G C -0.103 174.800 174.900 0.005 0.000 1.211 208 G CA -0.462 44.638 45.100 -0.001 0.000 0.950 208 G HN 0.345 nan 8.290 nan 0.000 0.504 209 K N -1.077 119.328 120.400 0.009 0.000 2.139 209 K HA 0.586 4.908 4.320 0.004 0.000 0.243 209 K C -1.202 175.414 176.600 0.027 0.000 0.983 209 K CA -0.672 55.627 56.287 0.021 0.000 0.890 209 K CB 1.987 34.502 32.500 0.026 0.000 1.090 209 K HN 0.236 nan 8.250 nan 0.000 0.445 210 L N 1.234 122.481 121.223 0.039 0.000 2.385 210 L HA 0.445 4.787 4.340 0.004 0.000 0.273 210 L C -1.564 175.352 176.870 0.075 0.000 0.990 210 L CA -0.623 54.242 54.840 0.041 0.000 0.821 210 L CB 1.999 44.072 42.059 0.023 0.000 1.279 210 L HN 0.334 nan 8.230 nan 0.000 0.412 211 V N 6.321 126.294 119.914 0.098 0.000 2.495 211 V HA 0.538 4.661 4.120 0.004 0.000 0.298 211 V C -0.138 175.989 176.094 0.055 0.000 1.031 211 V CA -0.411 61.974 62.300 0.142 0.000 0.871 211 V CB 1.771 33.763 31.823 0.282 0.000 0.988 211 V HN 0.629 nan 8.190 nan 0.000 0.432 212 I N 4.825 125.418 120.570 0.037 0.000 2.389 212 I HA 0.482 4.654 4.170 0.004 0.000 0.288 212 I C -0.758 175.311 176.117 -0.080 0.000 0.999 212 I CA -0.795 60.489 61.300 -0.028 0.000 1.129 212 I CB 2.054 40.053 38.000 -0.001 0.000 1.288 212 I HN 0.264 nan 8.210 nan 0.000 0.444 213 V N 6.657 126.439 119.914 -0.220 0.000 2.334 213 V HA 0.498 4.620 4.120 0.004 0.000 0.281 213 V C -0.197 175.782 176.094 -0.192 0.000 1.016 213 V CA -0.481 61.618 62.300 -0.334 0.000 0.832 213 V CB 1.224 32.555 31.823 -0.820 0.000 0.999 213 V HN 0.832 nan 8.190 nan 0.000 0.439 214 N N 3.809 122.446 118.700 -0.106 0.000 2.647 214 N HA 0.147 4.889 4.740 0.004 0.000 0.259 214 N C -1.571 173.919 175.510 -0.033 0.000 1.098 214 N CA -0.693 52.319 53.050 -0.064 0.000 0.984 214 N CB 2.371 40.832 38.487 -0.044 0.000 1.683 214 N HN 0.527 nan 8.380 nan 0.000 0.501 215 L N 3.256 124.464 121.223 -0.025 0.000 2.437 215 L HA 0.484 4.826 4.340 0.004 0.000 0.243 215 L C 0.394 177.260 176.870 -0.008 0.000 1.346 215 L CA 0.642 55.475 54.840 -0.012 0.000 1.233 215 L CB -0.779 41.274 42.059 -0.010 0.000 1.436 215 L HN 0.741 nan 8.230 nan 0.000 0.416 216 G N 1.294 110.089 108.800 -0.007 0.000 2.339 216 G HA2 0.066 4.028 3.960 0.004 0.000 0.302 216 G HA3 0.066 4.028 3.960 0.004 0.000 0.302 216 G C -1.286 173.613 174.900 -0.002 0.000 1.425 216 G CA -1.029 44.069 45.100 -0.004 0.000 0.899 216 G HN 0.178 nan 8.290 nan 0.000 0.619 217 E N -0.006 120.193 120.200 -0.001 0.000 2.398 217 E HA 0.437 4.789 4.350 0.004 0.000 0.263 217 E C 0.601 177.207 176.600 0.010 0.000 1.046 217 E CA 0.541 56.941 56.400 -0.000 0.000 0.908 217 E CB 0.933 30.629 29.700 -0.007 0.000 0.963 217 E HN 0.667 nan 8.360 nan 0.000 0.431 218 T N -0.769 113.797 114.554 0.020 0.000 2.924 218 T HA 0.350 4.702 4.350 0.004 0.000 0.291 218 T C -2.310 172.394 174.700 0.007 0.000 1.045 218 T CA -2.244 59.884 62.100 0.046 0.000 1.015 218 T CB 1.715 70.645 68.868 0.103 0.000 1.103 218 T HN 0.056 nan 8.240 nan 0.000 0.496 219 P HA 0.182 nan 4.420 nan 0.000 0.234 219 P C 0.085 177.106 177.300 -0.465 0.000 1.167 219 P CA 0.496 63.433 63.100 -0.271 0.000 0.763 219 P CB -0.194 31.272 31.700 -0.391 0.000 0.835 220 F N -1.656 118.296 119.950 0.004 0.000 2.654 220 F HA 0.164 4.694 4.527 0.004 0.000 0.303 220 F C 1.447 177.244 175.800 -0.005 0.000 1.099 220 F CA -0.175 57.825 58.000 0.000 0.000 1.270 220 F CB -0.223 38.771 39.000 -0.009 0.000 1.024 220 F HN -0.217 nan 8.300 nan 0.000 0.548 221 D N 0.910 121.368 120.400 0.096 0.000 2.182 221 D HA -0.195 4.447 4.640 0.004 0.000 0.201 221 D C 1.951 178.277 176.300 0.044 0.000 0.986 221 D CA 1.705 55.738 54.000 0.056 0.000 0.847 221 D CB -0.260 40.551 40.800 0.018 0.000 0.942 221 D HN 0.397 nan 8.370 nan 0.000 0.467 222 D N 0.795 121.216 120.400 0.034 0.000 2.310 222 D HA -0.138 4.504 4.640 0.004 0.000 0.212 222 D C 1.897 178.225 176.300 0.047 0.000 0.965 222 D CA 0.432 54.447 54.000 0.025 0.000 0.879 222 D CB -0.514 40.289 40.800 0.005 0.000 0.921 222 D HN 0.473 nan 8.370 nan 0.000 0.510 223 I N -3.511 117.109 120.570 0.083 0.000 4.018 223 I HA 0.455 4.627 4.170 0.004 0.000 0.337 223 I C 0.705 176.862 176.117 0.067 0.000 1.327 223 I CA -0.744 60.606 61.300 0.083 0.000 1.100 223 I CB 0.314 38.386 38.000 0.120 0.000 1.025 223 I HN -0.096 nan 8.210 nan 0.000 0.396 224 A N 1.213 124.071 122.820 0.063 0.000 2.401 224 A HA 0.411 4.733 4.320 0.004 0.000 0.259 224 A C 1.196 178.804 177.584 0.040 0.000 1.103 224 A CA 0.004 52.071 52.037 0.051 0.000 0.789 224 A CB 0.321 19.349 19.000 0.046 0.000 1.035 224 A HN 0.331 nan 8.150 nan 0.000 0.491 225 T N 1.997 116.580 114.554 0.048 0.000 2.812 225 T HA 0.081 4.433 4.350 0.004 0.000 0.264 225 T C 0.455 175.180 174.700 0.042 0.000 1.042 225 T CA 1.204 63.332 62.100 0.046 0.000 1.140 225 T CB -0.337 68.566 68.868 0.057 0.000 0.870 225 T HN 0.472 nan 8.240 nan 0.000 0.445 226 L N 0.861 122.123 121.223 0.065 0.000 2.408 226 L HA 0.624 4.966 4.340 0.004 0.000 0.268 226 L C -0.841 176.028 176.870 -0.002 0.000 0.986 226 L CA -1.219 53.637 54.840 0.026 0.000 0.820 226 L CB 2.280 44.443 42.059 0.173 0.000 1.303 226 L HN -0.183 nan 8.230 nan 0.000 0.411 227 K N 2.129 122.442 120.400 -0.144 0.000 2.413 227 K HA 0.465 4.787 4.320 0.004 0.000 0.257 227 K C -1.825 174.610 176.600 -0.274 0.000 0.946 227 K CA -0.274 55.946 56.287 -0.112 0.000 0.823 227 K CB 0.858 33.316 32.500 -0.071 0.000 1.109 227 K HN 0.300 nan 8.250 nan 0.000 0.427 228 Y N 3.174 123.418 120.300 -0.094 0.000 2.478 228 Y HA 0.313 4.877 4.550 0.023 0.000 0.329 228 Y C 0.320 176.165 175.900 -0.092 0.000 0.967 228 Y CA -0.759 57.290 58.100 -0.085 0.000 1.255 228 Y CB 1.226 39.598 38.460 -0.146 0.000 1.103 228 Y HN 0.537 nan 8.280 nan 0.000 0.497 229 N N 7.114 125.839 118.700 0.040 0.000 2.663 229 N HA 0.241 4.983 4.740 0.004 0.000 0.250 229 N C -0.819 174.714 175.510 0.038 0.000 1.129 229 N CA 0.246 53.307 53.050 0.019 0.000 0.995 229 N CB 0.030 38.516 38.487 -0.002 0.000 1.324 229 N HN 0.864 nan 8.380 nan 0.000 0.512 230 M N -0.420 119.202 119.600 0.035 0.000 3.472 230 M HA 0.337 4.819 4.480 0.004 0.000 0.293 230 M C -1.480 174.828 176.300 0.014 0.000 1.316 230 M CA -0.969 54.354 55.300 0.039 0.000 0.857 230 M CB 1.152 33.802 32.600 0.084 0.000 1.708 230 M HN -0.078 nan 8.290 nan 0.000 0.505 231 D N 1.062 121.474 120.400 0.019 0.000 2.389 231 D HA 0.247 4.889 4.640 0.004 0.000 0.247 231 D C 0.595 176.903 176.300 0.013 0.000 1.128 231 D CA -0.092 53.910 54.000 0.004 0.000 0.884 231 D CB 1.920 42.723 40.800 0.005 0.000 1.194 231 D HN 0.458 nan 8.370 nan 0.000 0.441 232 V N 3.891 123.794 119.914 -0.019 0.000 2.548 232 V HA -0.174 3.948 4.120 0.004 0.000 0.249 232 V C 2.347 178.455 176.094 0.024 0.000 1.055 232 V CA 0.758 63.046 62.300 -0.019 0.000 1.065 232 V CB -0.035 31.741 31.823 -0.078 0.000 0.681 232 V HN 0.536 nan 8.190 nan 0.000 0.462 233 V N 0.125 120.032 119.914 -0.010 0.000 2.427 233 V HA -0.216 3.906 4.120 0.004 0.000 0.248 233 V C 2.531 178.625 176.094 0.001 0.000 1.051 233 V CA 2.106 64.398 62.300 -0.014 0.000 1.048 233 V CB -0.465 31.344 31.823 -0.024 0.000 0.666 233 V HN 0.611 nan 8.190 nan 0.000 0.456 234 E N 0.269 120.478 120.200 0.015 0.000 2.110 234 E HA -0.245 4.107 4.350 0.004 0.000 0.193 234 E C 1.893 178.498 176.600 0.008 0.000 0.988 234 E CA 1.498 57.904 56.400 0.011 0.000 0.804 234 E CB -0.450 29.263 29.700 0.022 0.000 0.745 234 E HN 0.537 nan 8.360 nan 0.000 0.458 235 F N 0.685 120.563 119.950 -0.120 0.000 2.095 235 F HA -0.136 4.412 4.527 0.035 0.000 0.298 235 F C 2.065 177.743 175.800 -0.203 0.000 1.104 235 F CA 1.865 59.743 58.000 -0.204 0.000 1.232 235 F CB -0.735 38.100 39.000 -0.276 0.000 0.987 235 F HN 0.114 nan 8.300 nan 0.000 0.475 236 A N 0.618 123.384 122.820 -0.089 0.000 1.940 236 A HA -0.225 4.097 4.320 0.004 0.000 0.219 236 A C 2.415 179.888 177.584 -0.184 0.000 1.176 236 A CA 1.761 53.704 52.037 -0.158 0.000 0.631 236 A CB -0.922 18.060 19.000 -0.030 0.000 0.814 236 A HN 0.497 nan 8.150 nan 0.000 0.446 237 R N -0.876 119.547 120.500 -0.128 0.000 2.081 237 R HA -0.124 4.218 4.340 0.004 0.000 0.235 237 R C 2.294 178.510 176.300 -0.141 0.000 1.131 237 R CA 1.257 57.295 56.100 -0.102 0.000 0.960 237 R CB -0.186 30.077 30.300 -0.062 0.000 0.856 237 R HN 0.345 nan 8.270 nan 0.000 0.436 238 R N 0.048 120.427 120.500 -0.202 0.000 2.092 238 R HA -0.055 4.287 4.340 0.004 0.000 0.231 238 R C 2.255 178.395 176.300 -0.267 0.000 1.119 238 R CA 0.977 56.949 56.100 -0.214 0.000 0.970 238 R CB -0.625 29.542 30.300 -0.221 0.000 0.864 238 R HN 0.173 nan 8.270 nan 0.000 0.440 239 V N 1.440 121.098 119.914 -0.426 0.000 2.343 239 V HA -0.248 3.874 4.120 0.004 0.000 0.247 239 V C 2.457 178.460 176.094 -0.151 0.000 1.051 239 V CA 1.710 63.811 62.300 -0.333 0.000 1.036 239 V CB -0.406 31.154 31.823 -0.438 0.000 0.654 239 V HN 0.240 nan 8.190 nan 0.000 0.451 240 M N -0.961 118.558 119.600 -0.135 0.000 2.117 240 M HA -0.144 4.338 4.480 0.004 0.000 0.262 240 M C 2.312 178.577 176.300 -0.059 0.000 1.065 240 M CA 1.620 56.876 55.300 -0.073 0.000 1.114 240 M CB -0.435 32.129 32.600 -0.060 0.000 1.361 240 M HN 0.278 nan 8.290 nan 0.000 0.408 241 E N 0.240 120.398 120.200 -0.069 0.000 2.047 241 E HA -0.158 4.194 4.350 0.004 0.000 0.191 241 E C 1.949 178.525 176.600 -0.041 0.000 0.987 241 E CA 1.149 57.520 56.400 -0.049 0.000 0.799 241 E CB -0.207 29.463 29.700 -0.050 0.000 0.752 241 E HN 0.492 nan 8.360 nan 0.000 0.449 242 E N -0.407 119.763 120.200 -0.051 0.000 2.230 242 E HA -0.004 4.348 4.350 0.004 0.000 0.192 242 E C 1.890 178.478 176.600 -0.020 0.000 0.987 242 E CA 0.655 57.037 56.400 -0.030 0.000 0.841 242 E CB 0.002 29.686 29.700 -0.028 0.000 0.783 242 E HN 0.247 nan 8.360 nan 0.000 0.481 243 G N 0.201 108.985 108.800 -0.027 0.000 3.042 243 G HA2 0.163 4.125 3.960 0.004 0.000 0.212 243 G HA3 0.163 4.125 3.960 0.004 0.000 0.212 243 G C 1.064 175.955 174.900 -0.016 0.000 1.166 243 G CA 0.237 45.328 45.100 -0.015 0.000 0.767 243 G HN 0.319 nan 8.290 nan 0.000 0.546 244 G N 0.204 108.993 108.800 -0.019 0.000 2.273 244 G HA2 -0.284 3.678 3.960 0.004 0.000 0.280 244 G HA3 -0.284 3.678 3.960 0.004 0.000 0.280 244 G C 0.183 175.075 174.900 -0.014 0.000 1.047 244 G CA 0.320 45.411 45.100 -0.015 0.000 0.869 244 G HN 0.510 nan 8.290 nan 0.000 0.502 245 I N 1.385 121.945 120.570 -0.016 0.000 2.396 245 I HA 0.382 4.554 4.170 0.004 0.000 0.292 245 I C 1.600 177.710 176.117 -0.012 0.000 0.999 245 I CA -0.135 61.158 61.300 -0.012 0.000 1.310 245 I CB 1.327 39.321 38.000 -0.010 0.000 1.404 245 I HN 0.470 nan 8.210 nan 0.000 0.496 246 S N 0.000 115.696 115.700 -0.007 0.000 2.498 246 S HA 0.000 4.472 4.470 0.004 0.000 0.327 246 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 246 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517