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 1qjy_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVYVTPGS GQFMTTDDMQ SPCALPWYHP TKEIFIPGEV KNLIEMCQVD DATA SEQUENCE TLIPINSTQS NIGNVSMYTV TLSPQTKLAE EIFAIKVDIA SHPLATTLIG DATA SEQUENCE EIASYFTHWT GSLRFSFMFC GTANTTLKVL LAYTPPGIGK PRSRKEAMLG DATA SEQUENCE THVVWDVGLQ STVSLVVPWI SASQYRFTTP DTYSSAGYIT CWYQTNFVVP DATA SEQUENCE PNTPNTAEML CFVSGCKDFC LRMARDTDLH KQTGPITQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 L N 2.498 123.727 121.223 0.011 0.000 2.418 2 L HA 0.480 4.820 4.340 -0.000 0.000 0.274 2 L C -1.346 175.535 176.870 0.019 0.000 1.135 2 L CA -1.227 53.622 54.840 0.014 0.000 0.870 2 L CB 0.070 42.138 42.059 0.013 0.000 1.154 2 L HN 0.373 nan 8.230 nan 0.000 0.462 3 P HA 0.194 nan 4.420 nan 0.000 0.271 3 P C -1.023 176.304 177.300 0.046 0.000 1.220 3 P CA -0.156 62.964 63.100 0.032 0.000 0.768 3 P CB 0.996 32.716 31.700 0.033 0.000 0.848 4 V N 1.066 121.013 119.914 0.055 0.000 3.001 4 V HA 0.576 4.696 4.120 -0.000 0.000 0.314 4 V C -1.378 174.792 176.094 0.126 0.000 1.099 4 V CA -1.160 61.187 62.300 0.078 0.000 0.989 4 V CB 2.238 34.090 31.823 0.048 0.000 1.040 4 V HN 0.502 nan 8.190 nan 0.000 0.434 5 Y N 1.734 122.035 120.300 0.001 0.000 2.376 5 Y HA 0.695 5.245 4.550 -0.000 0.000 0.326 5 Y C -0.390 175.512 175.900 0.002 0.000 0.970 5 Y CA -0.829 57.272 58.100 0.002 0.000 1.248 5 Y CB 1.603 40.064 38.460 0.002 0.000 1.117 5 Y HN 0.670 nan 8.280 nan 0.000 0.476 6 V N 6.278 126.045 119.914 -0.245 0.000 2.446 6 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 6 V C 0.565 176.514 176.094 -0.241 0.000 1.030 6 V CA 0.273 62.468 62.300 -0.175 0.000 1.033 6 V CB 0.374 32.102 31.823 -0.158 0.000 0.993 6 V HN 0.871 nan 8.190 nan 0.000 0.477 7 T N 4.605 119.142 114.554 -0.027 0.000 2.913 7 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 7 T C -2.464 172.243 174.700 0.011 0.000 1.008 7 T CA -2.012 60.120 62.100 0.053 0.000 1.067 7 T CB 1.317 70.263 68.868 0.130 0.000 0.996 7 T HN 0.428 nan 8.240 nan 0.000 0.513 8 P HA 0.339 nan 4.420 nan 0.000 0.266 8 P C 1.122 178.433 177.300 0.019 0.000 1.195 8 P CA 1.010 64.119 63.100 0.015 0.000 0.768 8 P CB 0.297 32.015 31.700 0.030 0.000 0.838 9 G N 1.206 110.013 108.800 0.011 0.000 2.259 9 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 9 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 9 G C 0.407 175.317 174.900 0.017 0.000 1.001 9 G CA -0.149 44.961 45.100 0.015 0.000 0.627 9 G HN 0.581 nan 8.290 nan 0.000 0.501 10 S N 0.701 116.407 115.700 0.010 0.000 2.558 10 S HA 0.406 4.876 4.470 -0.000 0.000 0.288 10 S C 1.719 176.326 174.600 0.012 0.000 1.318 10 S CA 1.538 59.743 58.200 0.008 0.000 1.056 10 S CB 0.925 64.121 63.200 -0.008 0.000 0.853 10 S HN 2.159 nan 8.310 nan 0.000 0.505 11 G N 1.531 110.342 108.800 0.019 0.000 2.245 11 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 11 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 11 G C 0.147 175.076 174.900 0.049 0.000 0.985 11 G CA 0.685 45.800 45.100 0.024 0.000 0.625 11 G HN 0.908 nan 8.290 nan 0.000 0.536 12 Q N -0.548 119.286 119.800 0.057 0.000 2.382 12 Q HA 0.620 4.960 4.340 -0.000 0.000 0.229 12 Q C -0.537 175.560 176.000 0.163 0.000 1.006 12 Q CA -0.665 55.188 55.803 0.082 0.000 0.916 12 Q CB 1.036 29.800 28.738 0.044 0.000 1.235 12 Q HN 0.666 nan 8.270 nan 0.000 0.512 13 F N 2.485 122.431 119.950 -0.007 0.000 2.445 13 F HA 0.456 4.983 4.527 -0.000 0.000 0.348 13 F C -1.454 174.342 175.800 -0.007 0.000 1.125 13 F CA -1.752 56.243 58.000 -0.008 0.000 0.983 13 F CB 1.507 40.502 39.000 -0.009 0.000 1.198 13 F HN 0.705 nan 8.300 nan 0.000 0.436 14 M N 6.384 125.897 119.600 -0.145 0.000 2.149 14 M HA 0.200 4.680 4.480 -0.000 0.000 0.342 14 M C 0.820 176.881 176.300 -0.399 0.000 1.068 14 M CA -0.195 54.919 55.300 -0.311 0.000 0.991 14 M CB 1.598 34.135 32.600 -0.105 0.000 1.596 14 M HN 0.796 nan 8.290 nan 0.000 0.439 15 T N -0.916 113.274 114.554 -0.607 0.000 2.918 15 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 15 T C 1.061 175.711 174.700 -0.083 0.000 1.104 15 T CA 1.825 63.715 62.100 -0.351 0.000 1.114 15 T CB -0.929 67.768 68.868 -0.286 0.000 0.855 15 T HN 0.807 nan 8.240 nan 0.000 0.518 16 T N -0.224 114.280 114.554 -0.083 0.000 3.134 16 T HA 0.219 4.569 4.350 -0.000 0.000 0.260 16 T C 0.136 174.835 174.700 -0.002 0.000 1.027 16 T CA -0.445 61.636 62.100 -0.030 0.000 0.913 16 T CB -0.266 68.577 68.868 -0.042 0.000 1.046 16 T HN 0.597 nan 8.240 nan 0.000 0.553 17 D N 0.976 121.389 120.400 0.022 0.000 2.371 17 D HA 0.257 4.897 4.640 -0.000 0.000 0.242 17 D C -0.522 175.805 176.300 0.045 0.000 1.218 17 D CA -0.358 53.666 54.000 0.040 0.000 0.945 17 D CB 0.514 41.358 40.800 0.072 0.000 1.137 17 D HN 0.104 nan 8.370 nan 0.000 0.464 18 D N 0.406 120.827 120.400 0.035 0.000 2.400 18 D HA 0.205 4.845 4.640 -0.000 0.000 0.272 18 D C -0.903 175.411 176.300 0.023 0.000 1.220 18 D CA -0.559 53.457 54.000 0.027 0.000 0.897 18 D CB 0.109 40.919 40.800 0.017 0.000 1.134 18 D HN 0.249 nan 8.370 nan 0.000 0.507 19 M N 0.360 119.976 119.600 0.026 0.000 2.796 19 M HA 0.461 4.941 4.480 -0.000 0.000 0.303 19 M C 0.174 176.477 176.300 0.006 0.000 1.240 19 M CA -0.762 54.549 55.300 0.017 0.000 0.831 19 M CB 1.175 33.788 32.600 0.022 0.000 1.750 19 M HN 0.101 nan 8.290 nan 0.000 0.484 20 Q N 0.554 120.353 119.800 -0.001 0.000 2.215 20 Q HA 0.752 5.092 4.340 -0.000 0.000 0.256 20 Q C -0.812 175.177 176.000 -0.018 0.000 0.972 20 Q CA -0.673 55.124 55.803 -0.011 0.000 0.889 20 Q CB 2.223 30.954 28.738 -0.012 0.000 1.281 20 Q HN 0.816 nan 8.270 nan 0.000 0.456 21 S N -0.246 115.438 115.700 -0.027 0.000 2.537 21 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 21 S C -2.649 171.926 174.600 -0.042 0.000 1.142 21 S CA -1.285 56.893 58.200 -0.036 0.000 0.870 21 S CB 0.811 63.985 63.200 -0.044 0.000 1.112 21 S HN 0.517 nan 8.310 nan 0.000 0.466 22 P HA 0.247 nan 4.420 nan 0.000 0.269 22 P C -0.535 176.731 177.300 -0.056 0.000 1.215 22 P CA -0.276 62.791 63.100 -0.054 0.000 0.780 22 P CB 0.216 31.884 31.700 -0.053 0.000 0.898 23 C N 1.971 121.232 119.300 -0.064 0.000 2.415 23 C HA 0.494 4.954 4.460 -0.000 0.000 0.369 23 C C 1.862 176.817 174.990 -0.057 0.000 1.279 23 C CA 0.172 59.154 59.018 -0.059 0.000 1.886 23 C CB -0.717 26.988 27.740 -0.058 0.000 2.468 23 C HN 0.748 nan 8.230 nan 0.000 0.553 24 A N 5.223 128.011 122.820 -0.053 0.000 2.067 24 A HA 0.118 4.438 4.320 -0.000 0.000 0.219 24 A C 0.903 178.472 177.584 -0.025 0.000 1.158 24 A CA 1.071 53.083 52.037 -0.042 0.000 0.661 24 A CB -0.206 18.765 19.000 -0.049 0.000 0.801 24 A HN 0.845 nan 8.150 nan 0.000 0.452 25 L N 1.806 123.011 121.223 -0.030 0.000 2.506 25 L HA 0.279 4.619 4.340 -0.000 0.000 0.247 25 L C -2.463 174.457 176.870 0.083 0.000 1.141 25 L CA -1.850 53.002 54.840 0.019 0.000 0.973 25 L CB 0.972 42.982 42.059 -0.082 0.000 1.319 25 L HN 0.115 nan 8.230 nan 0.000 0.455 26 P HA -0.062 nan 4.420 nan 0.000 0.272 26 P C 0.311 177.742 177.300 0.219 0.000 1.223 26 P CA 0.216 63.268 63.100 -0.081 0.000 0.784 26 P CB 0.756 32.220 31.700 -0.393 0.000 0.923 27 W N -1.845 119.511 121.300 0.094 0.000 1.635 27 W HA -0.245 4.415 4.660 -0.000 0.000 0.241 27 W C 0.494 177.090 176.519 0.129 0.000 0.979 27 W CA 0.355 57.755 57.345 0.091 0.000 0.421 27 W CB -2.520 26.978 29.460 0.064 0.000 1.984 27 W HN 0.487 nan 8.180 nan 0.000 1.327 28 Y N 2.840 123.278 120.300 0.230 0.000 2.620 28 Y HA 0.165 4.715 4.550 -0.000 0.000 0.330 28 Y C 0.956 176.953 175.900 0.161 0.000 1.186 28 Y CA 1.149 59.348 58.100 0.166 0.000 1.467 28 Y CB 0.201 38.721 38.460 0.098 0.000 1.262 28 Y HN -0.007 nan 8.280 nan 0.000 0.550 29 H N 8.416 127.175 119.070 -0.518 0.000 2.595 29 H HA 0.342 4.898 4.556 -0.000 0.000 0.313 29 H C -2.409 172.600 175.328 -0.533 0.000 1.023 29 H CA -2.231 53.611 56.048 -0.345 0.000 1.218 29 H CB 1.090 30.734 29.762 -0.196 0.000 1.403 29 H HN 0.623 nan 8.280 nan 0.000 0.477 30 P HA -0.012 nan 4.420 nan 0.000 0.268 30 P C -0.249 176.889 177.300 -0.269 0.000 1.208 30 P CA -0.085 62.873 63.100 -0.238 0.000 0.777 30 P CB 0.559 32.206 31.700 -0.088 0.000 0.875 31 T N 1.831 116.338 114.554 -0.079 0.000 2.940 31 T HA 0.022 4.372 4.350 -0.000 0.000 0.309 31 T C 0.444 175.121 174.700 -0.038 0.000 1.056 31 T CA -0.217 61.863 62.100 -0.033 0.000 1.137 31 T CB 0.096 68.972 68.868 0.014 0.000 0.976 31 T HN 0.393 nan 8.240 nan 0.000 0.547 32 K N 3.059 123.459 120.400 -0.000 0.000 2.524 32 K HA -0.014 4.306 4.320 -0.000 0.000 0.279 32 K C 0.100 176.708 176.600 0.013 0.000 0.993 32 K CA 0.112 56.410 56.287 0.018 0.000 1.030 32 K CB 0.449 32.977 32.500 0.046 0.000 0.891 32 K HN 0.597 nan 8.250 nan 0.000 0.488 33 E N 4.305 124.514 120.200 0.015 0.000 2.289 33 E HA 0.145 4.495 4.350 -0.000 0.000 0.278 33 E C -0.054 176.570 176.600 0.041 0.000 1.032 33 E CA -0.488 55.924 56.400 0.020 0.000 0.854 33 E CB 0.581 30.293 29.700 0.020 0.000 1.046 33 E HN 0.560 nan 8.360 nan 0.000 0.409 34 I N 0.261 120.855 120.570 0.040 0.000 2.982 34 I HA 0.477 4.647 4.170 -0.000 0.000 0.312 34 I C -0.442 175.733 176.117 0.098 0.000 1.041 34 I CA -1.148 60.195 61.300 0.071 0.000 1.053 34 I CB 1.085 39.117 38.000 0.053 0.000 1.248 34 I HN 0.357 nan 8.210 nan 0.000 0.471 35 F N 4.316 124.267 119.950 0.000 0.000 2.467 35 F HA 0.591 5.118 4.527 0.000 0.000 0.362 35 F C -0.682 175.118 175.800 -0.002 0.000 1.090 35 F CA -0.367 57.632 58.000 -0.001 0.000 1.202 35 F CB 0.373 39.372 39.000 -0.001 0.000 1.113 35 F HN 0.247 nan 8.300 nan 0.000 0.541 36 I N 7.996 128.067 120.570 -0.833 0.000 2.447 36 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 36 I C -2.251 173.283 176.117 -0.971 0.000 1.023 36 I CA -2.079 58.813 61.300 -0.680 0.000 1.083 36 I CB 1.798 39.610 38.000 -0.314 0.000 1.245 36 I HN 0.478 nan 8.210 nan 0.000 0.434 37 P HA 0.228 nan 4.420 nan 0.000 0.272 37 P C 0.616 177.775 177.300 -0.235 0.000 1.223 37 P CA 0.268 63.100 63.100 -0.446 0.000 0.784 37 P CB 0.658 32.265 31.700 -0.156 0.000 0.923 38 G N 0.040 108.768 108.800 -0.121 0.000 2.149 38 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.235 38 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.235 38 G C 0.089 174.948 174.900 -0.070 0.000 1.018 38 G CA -0.191 44.864 45.100 -0.074 0.000 0.728 38 G HN 0.697 nan 8.290 nan 0.000 0.508 39 E N -0.004 120.154 120.200 -0.070 0.000 2.414 39 E HA 0.381 4.731 4.350 -0.000 0.000 0.263 39 E C 0.114 176.701 176.600 -0.022 0.000 1.000 39 E CA -0.246 56.126 56.400 -0.048 0.000 0.914 39 E CB 0.679 30.362 29.700 -0.028 0.000 0.948 39 E HN 0.171 nan 8.360 nan 0.000 0.444 40 V N 5.530 125.431 119.914 -0.022 0.000 2.459 40 V HA 0.200 4.320 4.120 -0.000 0.000 0.295 40 V C 0.563 176.653 176.094 -0.008 0.000 1.029 40 V CA -0.466 61.826 62.300 -0.013 0.000 0.874 40 V CB 1.657 33.470 31.823 -0.016 0.000 0.985 40 V HN 0.781 nan 8.190 nan 0.000 0.438 41 K N 2.200 122.599 120.400 -0.001 0.000 2.399 41 K HA 0.276 4.596 4.320 -0.000 0.000 0.196 41 K C 0.394 176.998 176.600 0.005 0.000 1.103 41 K CA 0.064 56.352 56.287 0.002 0.000 0.986 41 K CB 0.552 33.056 32.500 0.005 0.000 0.952 41 K HN 0.607 nan 8.250 nan 0.000 0.541 42 N N 0.493 119.197 118.700 0.006 0.000 2.324 42 N HA 0.158 4.898 4.740 -0.000 0.000 0.285 42 N C 0.302 175.822 175.510 0.017 0.000 1.076 42 N CA -0.171 52.886 53.050 0.012 0.000 0.864 42 N CB 1.745 40.236 38.487 0.006 0.000 1.632 42 N HN -0.128 nan 8.380 nan 0.000 0.478 43 L N 2.282 123.524 121.223 0.032 0.000 2.261 43 L HA -0.113 4.227 4.340 -0.000 0.000 0.216 43 L C 2.175 179.069 176.870 0.039 0.000 1.114 43 L CA 0.724 55.593 54.840 0.047 0.000 0.777 43 L CB -0.231 41.889 42.059 0.101 0.000 0.910 43 L HN 0.599 nan 8.230 nan 0.000 0.440 44 I N 0.406 120.991 120.570 0.026 0.000 2.454 44 I HA -0.275 3.895 4.170 -0.000 0.000 0.254 44 I C 2.270 178.400 176.117 0.023 0.000 1.156 44 I CA 1.531 62.855 61.300 0.040 0.000 1.433 44 I CB -0.167 37.848 38.000 0.025 0.000 1.082 44 I HN 0.250 nan 8.210 nan 0.000 0.432 45 E N -0.421 119.784 120.200 0.009 0.000 2.153 45 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 45 E C 2.128 178.720 176.600 -0.013 0.000 0.988 45 E CA 1.535 57.933 56.400 -0.004 0.000 0.811 45 E CB -0.228 29.470 29.700 -0.004 0.000 0.746 45 E HN 0.533 nan 8.360 nan 0.000 0.466 46 M N -0.400 119.197 119.600 -0.005 0.000 2.388 46 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 46 M C 1.992 178.271 176.300 -0.036 0.000 1.088 46 M CA 0.580 55.871 55.300 -0.015 0.000 1.134 46 M CB 0.293 32.894 32.600 0.002 0.000 1.384 46 M HN 0.152 nan 8.290 nan 0.000 0.447 47 C N 0.340 119.622 119.300 -0.029 0.000 2.500 47 C HA -0.034 4.426 4.460 -0.000 0.000 0.273 47 C C 2.115 177.008 174.990 -0.161 0.000 1.428 47 C CA 0.526 59.485 59.018 -0.099 0.000 1.766 47 C CB -1.173 26.555 27.740 -0.021 0.000 1.817 47 C HN 0.536 nan 8.230 nan 0.000 0.543 48 Q N 0.118 119.860 119.800 -0.097 0.000 2.320 48 Q HA 0.181 4.521 4.340 -0.000 0.000 0.201 48 Q C -0.087 175.848 176.000 -0.107 0.000 0.910 48 Q CA 0.257 55.998 55.803 -0.104 0.000 0.946 48 Q CB 0.465 29.167 28.738 -0.060 0.000 1.062 48 Q HN 0.423 nan 8.270 nan 0.000 0.503 49 V N 1.652 121.504 119.914 -0.103 0.000 2.398 49 V HA 0.141 4.261 4.120 -0.000 0.000 0.286 49 V C -0.162 175.872 176.094 -0.101 0.000 1.026 49 V CA -0.925 61.320 62.300 -0.091 0.000 0.868 49 V CB 1.675 33.459 31.823 -0.064 0.000 0.982 49 V HN 0.100 nan 8.190 nan 0.000 0.443 50 D N 3.365 123.706 120.400 -0.098 0.000 2.455 50 D HA 0.363 5.003 4.640 -0.000 0.000 0.241 50 D C 0.421 176.737 176.300 0.027 0.000 1.138 50 D CA 0.510 54.478 54.000 -0.054 0.000 0.877 50 D CB 1.242 41.990 40.800 -0.086 0.000 1.187 50 D HN 0.815 nan 8.370 nan 0.000 0.451 51 T N -1.125 113.444 114.554 0.026 0.000 2.896 51 T HA 0.573 4.923 4.350 -0.000 0.000 0.297 51 T C 0.061 174.729 174.700 -0.054 0.000 1.108 51 T CA -1.010 61.086 62.100 -0.007 0.000 1.004 51 T CB 0.815 69.653 68.868 -0.051 0.000 1.159 51 T HN 0.153 nan 8.240 nan 0.000 0.499 52 L N 1.710 122.830 121.223 -0.172 0.000 2.397 52 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 52 L C 0.061 176.918 176.870 -0.022 0.000 1.148 52 L CA -0.797 53.876 54.840 -0.278 0.000 0.825 52 L CB 0.386 42.150 42.059 -0.491 0.000 1.117 52 L HN 0.553 nan 8.230 nan 0.000 0.456 53 I N 4.922 125.482 120.570 -0.017 0.000 2.315 53 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 53 I C -1.773 174.392 176.117 0.080 0.000 1.006 53 I CA -1.716 59.608 61.300 0.041 0.000 1.265 53 I CB 1.374 39.367 38.000 -0.011 0.000 1.387 53 I HN 0.383 nan 8.210 nan 0.000 0.475 54 P HA 0.102 nan 4.420 nan 0.000 0.226 54 P C 0.896 178.067 177.300 -0.215 0.000 1.783 54 P CA 0.205 63.060 63.100 -0.407 0.000 0.980 54 P CB 0.195 31.612 31.700 -0.472 0.000 1.967 55 I N 0.949 121.428 120.570 -0.151 0.000 2.361 55 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 55 I C 1.097 177.139 176.117 -0.126 0.000 1.133 55 I CA 1.101 62.315 61.300 -0.143 0.000 1.413 55 I CB 0.096 37.959 38.000 -0.229 0.000 1.073 55 I HN 0.001 nan 8.210 nan 0.000 0.424 56 N N 0.721 119.341 118.700 -0.133 0.000 2.575 56 N HA 0.044 4.784 4.740 -0.000 0.000 0.275 56 N C 0.058 175.502 175.510 -0.111 0.000 1.202 56 N CA 0.096 53.089 53.050 -0.096 0.000 0.945 56 N CB -0.167 38.277 38.487 -0.071 0.000 1.247 56 N HN 0.195 nan 8.380 nan 0.000 0.510 57 S N -1.027 114.602 115.700 -0.119 0.000 3.811 57 S HA 0.076 4.546 4.470 -0.000 0.000 0.205 57 S C 0.591 175.148 174.600 -0.072 0.000 1.445 57 S CA -0.774 57.356 58.200 -0.116 0.000 1.097 57 S CB -1.120 62.008 63.200 -0.120 0.000 1.350 57 S HN 0.304 nan 8.310 nan 0.000 0.471 58 T N -1.361 113.157 114.554 -0.060 0.000 2.868 58 T HA 0.245 4.595 4.350 -0.000 0.000 0.292 58 T C 1.020 175.694 174.700 -0.045 0.000 1.028 58 T CA -0.677 61.398 62.100 -0.042 0.000 1.059 58 T CB 1.013 69.861 68.868 -0.032 0.000 0.991 58 T HN 0.414 nan 8.240 nan 0.000 0.531 59 Q N 0.877 120.655 119.800 -0.038 0.000 2.173 59 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 59 Q C 2.268 178.249 176.000 -0.032 0.000 0.989 59 Q CA 2.234 58.016 55.803 -0.036 0.000 0.872 59 Q CB -0.415 28.305 28.738 -0.030 0.000 0.909 59 Q HN 0.947 nan 8.270 nan 0.000 0.420 60 S N -0.425 115.258 115.700 -0.029 0.000 2.428 60 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 60 S C 1.432 176.015 174.600 -0.028 0.000 1.014 60 S CA 0.917 59.102 58.200 -0.024 0.000 0.957 60 S CB -0.061 63.128 63.200 -0.020 0.000 0.784 60 S HN 0.370 nan 8.310 nan 0.000 0.499 61 N N 1.163 119.840 118.700 -0.038 0.000 2.395 61 N HA 0.289 5.029 4.740 -0.000 0.000 0.175 61 N C 0.320 175.793 175.510 -0.061 0.000 1.029 61 N CA 0.114 53.136 53.050 -0.047 0.000 0.897 61 N CB -0.196 38.256 38.487 -0.059 0.000 0.991 61 N HN 0.458 nan 8.380 nan 0.000 0.441 62 I N 0.800 121.331 120.570 -0.064 0.000 2.741 62 I HA -0.038 4.132 4.170 -0.000 0.000 0.288 62 I C 1.360 177.452 176.117 -0.042 0.000 1.192 62 I CA 0.700 61.959 61.300 -0.069 0.000 1.426 62 I CB 0.180 38.145 38.000 -0.059 0.000 1.367 62 I HN 0.298 nan 8.210 nan 0.000 0.563 63 G N 4.145 112.925 108.800 -0.034 0.000 2.144 63 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 63 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 63 G C -0.114 174.787 174.900 0.003 0.000 0.988 63 G CA -0.527 44.568 45.100 -0.008 0.000 0.659 63 G HN 0.638 nan 8.290 nan 0.000 0.522 64 N N -0.708 117.990 118.700 -0.004 0.000 2.242 64 N HA 0.443 5.183 4.740 -0.000 0.000 0.292 64 N C 1.544 177.079 175.510 0.042 0.000 1.125 64 N CA 0.138 53.196 53.050 0.014 0.000 0.783 64 N CB 2.290 40.776 38.487 -0.001 0.000 1.558 64 N HN 0.484 nan 8.380 nan 0.000 0.472 65 V N 0.307 120.269 119.914 0.079 0.000 2.720 65 V HA -0.138 3.982 4.120 -0.000 0.000 0.256 65 V C 1.949 178.124 176.094 0.136 0.000 1.082 65 V CA 2.082 64.478 62.300 0.161 0.000 1.101 65 V CB -0.894 30.992 31.823 0.104 0.000 0.693 65 V HN 0.702 nan 8.190 nan 0.000 0.479 66 S N 2.184 117.915 115.700 0.051 0.000 2.500 66 S HA -0.222 4.248 4.470 -0.000 0.000 0.239 66 S C 1.883 176.470 174.600 -0.022 0.000 0.989 66 S CA 1.632 59.846 58.200 0.023 0.000 0.951 66 S CB -0.938 62.265 63.200 0.005 0.000 0.759 66 S HN 0.890 nan 8.310 nan 0.000 0.523 67 M N -1.414 118.132 119.600 -0.090 0.000 2.630 67 M HA 0.178 4.658 4.480 -0.000 0.000 0.254 67 M C 0.809 176.913 176.300 -0.326 0.000 1.092 67 M CA 1.101 56.265 55.300 -0.226 0.000 1.087 67 M CB -0.693 31.713 32.600 -0.323 0.000 1.453 67 M HN 0.179 nan 8.290 nan 0.000 0.509 68 Y N 1.519 121.784 120.300 -0.059 0.000 2.458 68 Y HA 0.262 4.812 4.550 -0.000 0.000 0.256 68 Y C 0.887 176.734 175.900 -0.089 0.000 1.159 68 Y CA -0.087 57.959 58.100 -0.091 0.000 1.261 68 Y CB 0.155 38.551 38.460 -0.106 0.000 1.119 68 Y HN 0.339 nan 8.280 nan 0.000 0.524 69 T N -2.268 112.319 114.554 0.055 0.000 2.908 69 T HA 0.729 5.079 4.350 -0.000 0.000 0.290 69 T C -0.790 173.929 174.700 0.031 0.000 1.034 69 T CA -0.808 61.319 62.100 0.044 0.000 1.010 69 T CB 2.161 71.058 68.868 0.048 0.000 1.068 69 T HN -0.257 nan 8.240 nan 0.000 0.481 70 V N 2.392 122.344 119.914 0.064 0.000 2.495 70 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 70 V C 0.317 176.476 176.094 0.108 0.000 1.031 70 V CA -0.699 61.650 62.300 0.082 0.000 0.871 70 V CB 1.861 33.757 31.823 0.123 0.000 0.988 70 V HN 1.149 nan 8.190 nan 0.000 0.432 71 T N 6.728 121.333 114.554 0.085 0.000 2.845 71 T HA 0.678 5.028 4.350 -0.000 0.000 0.288 71 T C -0.287 174.476 174.700 0.106 0.000 0.980 71 T CA -0.162 61.985 62.100 0.079 0.000 1.071 71 T CB 0.684 69.573 68.868 0.034 0.000 0.941 71 T HN 0.344 nan 8.240 nan 0.000 0.487 72 L N 2.656 123.958 121.223 0.132 0.000 2.333 72 L HA 0.822 5.162 4.340 -0.000 0.000 0.269 72 L C 0.188 176.928 176.870 -0.216 0.000 1.010 72 L CA -0.743 54.204 54.840 0.177 0.000 0.818 72 L CB 2.003 44.328 42.059 0.445 0.000 1.306 72 L HN 0.824 nan 8.230 nan 0.000 0.430 73 S N 0.485 115.972 115.700 -0.354 0.000 2.587 73 S HA 0.591 5.061 4.470 -0.000 0.000 0.269 73 S C -3.141 171.127 174.600 -0.555 0.000 1.154 73 S CA -1.435 56.246 58.200 -0.865 0.000 0.824 73 S CB 1.686 64.635 63.200 -0.418 0.000 1.118 73 S HN 0.232 nan 8.310 nan 0.000 0.462 74 P HA 0.235 nan 4.420 nan 0.000 0.264 74 P C -0.804 176.373 177.300 -0.205 0.000 1.193 74 P CA 0.145 63.172 63.100 -0.122 0.000 0.763 74 P CB 0.266 31.961 31.700 -0.008 0.000 0.810 75 Q N 1.421 121.064 119.800 -0.263 0.000 2.215 75 Q HA 0.305 4.645 4.340 -0.000 0.000 0.256 75 Q C 1.068 176.975 176.000 -0.156 0.000 0.972 75 Q CA -0.126 55.507 55.803 -0.285 0.000 0.889 75 Q CB 1.190 29.633 28.738 -0.492 0.000 1.281 75 Q HN 0.467 nan 8.270 nan 0.000 0.456 76 T N -2.982 111.501 114.554 -0.117 0.000 2.990 76 T HA 0.250 4.600 4.350 -0.000 0.000 0.249 76 T C 0.401 175.065 174.700 -0.059 0.000 1.039 76 T CA 0.120 62.177 62.100 -0.072 0.000 1.036 76 T CB 0.625 69.461 68.868 -0.053 0.000 0.994 76 T HN 0.179 nan 8.240 nan 0.000 0.489 77 K N 1.360 121.720 120.400 -0.068 0.000 2.207 77 K HA 0.597 4.917 4.320 -0.000 0.000 0.255 77 K C -0.707 175.868 176.600 -0.043 0.000 0.941 77 K CA -0.668 55.595 56.287 -0.039 0.000 0.825 77 K CB 2.373 34.861 32.500 -0.019 0.000 1.119 77 K HN 0.177 nan 8.250 nan 0.000 0.430 78 L N 1.256 122.470 121.223 -0.015 0.000 2.439 78 L HA 0.221 4.561 4.340 -0.000 0.000 0.261 78 L C 0.877 177.782 176.870 0.057 0.000 1.153 78 L CA -0.036 54.807 54.840 0.005 0.000 0.808 78 L CB 0.746 42.806 42.059 0.003 0.000 1.126 78 L HN 0.954 nan 8.230 nan 0.000 0.460 79 A N 1.022 123.908 122.820 0.110 0.000 2.783 79 A HA -0.164 4.156 4.320 -0.000 0.000 0.292 79 A C 0.461 178.245 177.584 0.334 0.000 1.495 79 A CA 0.519 52.670 52.037 0.191 0.000 0.787 79 A CB -1.805 17.235 19.000 0.066 0.000 1.017 79 A HN 0.697 nan 8.150 nan 0.000 0.516 80 E N 0.312 120.710 120.200 0.331 0.000 2.383 80 E HA 0.201 4.551 4.350 -0.000 0.000 0.264 80 E C 0.486 177.289 176.600 0.340 0.000 1.050 80 E CA -0.238 56.356 56.400 0.324 0.000 0.896 80 E CB 0.578 30.399 29.700 0.202 0.000 0.982 80 E HN 0.710 nan 8.360 nan 0.000 0.424 81 E N 1.996 122.224 120.200 0.046 0.000 2.338 81 E HA 0.081 4.431 4.350 -0.000 0.000 0.272 81 E C 0.546 176.950 176.600 -0.326 0.000 1.029 81 E CA -0.108 55.948 56.400 -0.575 0.000 0.872 81 E CB 0.585 29.794 29.700 -0.819 0.000 1.015 81 E HN 0.445 nan 8.360 nan 0.000 0.417 82 I N 3.863 124.144 120.570 -0.482 0.000 2.947 82 I HA 0.142 4.312 4.170 -0.000 0.000 0.263 82 I C 0.170 176.224 176.117 -0.105 0.000 1.130 82 I CA 0.120 61.272 61.300 -0.247 0.000 1.448 82 I CB 0.267 38.071 38.000 -0.327 0.000 1.222 82 I HN 0.457 nan 8.210 nan 0.000 0.453 83 F N 0.149 119.920 119.950 -0.297 0.000 2.741 83 F HA 0.820 5.347 4.527 -0.000 0.000 0.313 83 F C -1.525 174.139 175.800 -0.227 0.000 1.153 83 F CA -1.429 56.453 58.000 -0.197 0.000 0.931 83 F CB 1.103 40.048 39.000 -0.092 0.000 1.335 83 F HN -0.213 nan 8.300 nan 0.000 0.460 84 A N 2.262 125.234 122.820 0.254 0.000 2.513 84 A HA 0.816 5.136 4.320 -0.000 0.000 0.296 84 A C -1.391 176.344 177.584 0.252 0.000 1.052 84 A CA -0.268 51.857 52.037 0.146 0.000 0.714 84 A CB 1.100 20.070 19.000 -0.051 0.000 1.279 84 A HN 1.636 nan 8.150 nan 0.000 0.397 85 I N -1.665 119.081 120.570 0.294 0.000 3.191 85 I HA 0.643 4.813 4.170 -0.000 0.000 0.313 85 I C -0.690 175.607 176.117 0.299 0.000 1.193 85 I CA -1.199 60.254 61.300 0.255 0.000 0.968 85 I CB 2.077 40.198 38.000 0.201 0.000 1.262 85 I HN 0.468 nan 8.210 nan 0.000 0.456 86 K N 1.339 121.895 120.400 0.260 0.000 2.154 86 K HA 0.389 4.709 4.320 -0.000 0.000 0.264 86 K C 0.351 177.053 176.600 0.170 0.000 1.008 86 K CA -0.653 55.757 56.287 0.204 0.000 0.937 86 K CB 2.228 34.820 32.500 0.153 0.000 1.002 86 K HN 0.473 nan 8.250 nan 0.000 0.469 87 V N 1.394 121.404 119.914 0.159 0.000 3.235 87 V HA -0.102 4.018 4.120 -0.000 0.000 0.259 87 V C -0.016 176.214 176.094 0.227 0.000 1.133 87 V CA 0.900 63.340 62.300 0.234 0.000 1.128 87 V CB -0.331 31.666 31.823 0.291 0.000 0.757 87 V HN 0.753 nan 8.190 nan 0.000 0.469 88 D N 0.771 121.282 120.400 0.185 0.000 2.554 88 D HA -0.075 4.565 4.640 -0.000 0.000 0.251 88 D C 1.150 177.415 176.300 -0.059 0.000 1.213 88 D CA 0.188 54.278 54.000 0.150 0.000 0.900 88 D CB 1.313 42.214 40.800 0.168 0.000 1.135 88 D HN 0.125 nan 8.370 nan 0.000 0.522 89 I N 3.329 123.658 120.570 -0.402 0.000 2.300 89 I HA -0.294 3.876 4.170 -0.000 0.000 0.252 89 I C 1.813 177.769 176.117 -0.268 0.000 1.119 89 I CA 1.596 62.605 61.300 -0.484 0.000 1.384 89 I CB 0.076 37.506 38.000 -0.950 0.000 1.062 89 I HN 0.473 nan 8.210 nan 0.000 0.426 90 A N -0.955 121.748 122.820 -0.195 0.000 2.535 90 A HA 0.406 4.726 4.320 -0.000 0.000 0.273 90 A C 1.001 178.498 177.584 -0.145 0.000 1.267 90 A CA 0.299 52.255 52.037 -0.136 0.000 0.940 90 A CB -0.604 18.356 19.000 -0.066 0.000 1.101 90 A HN 0.410 nan 8.150 nan 0.000 0.521 91 S N -0.386 115.257 115.700 -0.095 0.000 2.693 91 S HA 0.477 4.947 4.470 -0.000 0.000 0.276 91 S C -0.187 174.324 174.600 -0.149 0.000 1.192 91 S CA -0.576 57.592 58.200 -0.055 0.000 0.994 91 S CB 0.365 63.605 63.200 0.067 0.000 1.012 91 S HN 0.440 nan 8.310 nan 0.000 0.550 92 H N 1.375 120.469 119.070 0.041 0.000 2.487 92 H HA 0.303 4.859 4.556 -0.000 0.000 0.333 92 H C -1.556 173.798 175.328 0.042 0.000 1.114 92 H CA -1.538 54.527 56.048 0.028 0.000 1.310 92 H CB 0.981 30.753 29.762 0.017 0.000 1.462 92 H HN 0.606 nan 8.280 nan 0.000 0.516 93 P HA 0.079 nan 4.420 nan 0.000 0.257 93 P C 1.010 178.317 177.300 0.011 0.000 1.325 93 P CA 0.167 63.311 63.100 0.074 0.000 0.850 93 P CB 0.288 32.005 31.700 0.028 0.000 1.324 94 L N -0.482 120.736 121.223 -0.008 0.000 2.240 94 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 94 L C 2.614 179.423 176.870 -0.101 0.000 1.106 94 L CA 0.852 55.672 54.840 -0.034 0.000 0.793 94 L CB -0.838 41.214 42.059 -0.012 0.000 0.927 94 L HN -0.037 nan 8.230 nan 0.000 0.446 95 A N 0.736 123.439 122.820 -0.194 0.000 1.896 95 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 95 A C 2.284 179.798 177.584 -0.116 0.000 1.206 95 A CA 2.792 54.686 52.037 -0.238 0.000 0.647 95 A CB -1.176 17.500 19.000 -0.540 0.000 0.828 95 A HN 0.509 nan 8.150 nan 0.000 0.455 96 T N -1.806 112.713 114.554 -0.059 0.000 3.148 96 T HA 0.183 4.533 4.350 -0.000 0.000 0.253 96 T C 0.798 175.503 174.700 0.009 0.000 1.134 96 T CA 0.784 62.882 62.100 -0.004 0.000 1.051 96 T CB -1.288 67.602 68.868 0.036 0.000 0.959 96 T HN 0.690 nan 8.240 nan 0.000 0.525 97 T N 0.120 114.664 114.554 -0.017 0.000 2.868 97 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 97 T C 1.209 175.888 174.700 -0.035 0.000 1.028 97 T CA -0.840 61.245 62.100 -0.024 0.000 1.059 97 T CB 0.910 69.739 68.868 -0.064 0.000 0.991 97 T HN -0.021 nan 8.240 nan 0.000 0.531 98 L N 1.639 122.840 121.223 -0.038 0.000 2.043 98 L HA -0.001 4.339 4.340 -0.000 0.000 0.212 98 L C 2.311 179.163 176.870 -0.031 0.000 1.075 98 L CA 1.538 56.364 54.840 -0.024 0.000 0.752 98 L CB -0.956 41.084 42.059 -0.033 0.000 0.891 98 L HN 0.883 nan 8.230 nan 0.000 0.432 99 I N -1.304 119.208 120.570 -0.098 0.000 2.315 99 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 99 I C 2.177 178.246 176.117 -0.080 0.000 1.117 99 I CA 1.277 62.495 61.300 -0.137 0.000 1.404 99 I CB -0.462 37.340 38.000 -0.330 0.000 1.071 99 I HN 0.361 nan 8.210 nan 0.000 0.419 100 G N 0.034 108.777 108.800 -0.094 0.000 2.402 100 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 100 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 100 G C 1.487 176.371 174.900 -0.027 0.000 1.162 100 G CA 0.309 45.359 45.100 -0.084 0.000 0.777 100 G HN 0.326 nan 8.290 nan 0.000 0.539 101 E N 0.470 120.670 120.200 -0.001 0.000 2.077 101 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 101 E C 2.596 179.276 176.600 0.134 0.000 0.989 101 E CA 0.630 57.049 56.400 0.031 0.000 0.800 101 E CB -0.170 29.564 29.700 0.057 0.000 0.746 101 E HN 0.503 nan 8.360 nan 0.000 0.452 102 I N 0.983 121.671 120.570 0.198 0.000 2.315 102 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 102 I C 2.485 178.859 176.117 0.428 0.000 1.117 102 I CA 0.847 62.361 61.300 0.357 0.000 1.404 102 I CB -0.315 37.844 38.000 0.264 0.000 1.071 102 I HN -0.019 nan 8.210 nan 0.000 0.419 103 A N -0.004 122.982 122.820 0.278 0.000 2.019 103 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 103 A C 2.346 180.081 177.584 0.252 0.000 1.164 103 A CA 1.794 54.003 52.037 0.287 0.000 0.644 103 A CB -0.555 18.528 19.000 0.139 0.000 0.805 103 A HN 0.377 nan 8.150 nan 0.000 0.449 104 S N -1.703 114.066 115.700 0.114 0.000 2.603 104 S HA -0.002 4.468 4.470 -0.000 0.000 0.229 104 S C 0.787 175.323 174.600 -0.107 0.000 0.972 104 S CA 0.445 58.633 58.200 -0.020 0.000 0.935 104 S CB -0.389 62.730 63.200 -0.135 0.000 0.769 104 S HN 0.667 nan 8.310 nan 0.000 0.536 105 Y N -0.016 120.327 120.300 0.071 0.000 2.485 105 Y HA 0.436 4.986 4.550 -0.000 0.000 0.260 105 Y C -0.098 175.523 175.900 -0.465 0.000 1.173 105 Y CA -0.690 57.313 58.100 -0.162 0.000 1.252 105 Y CB 0.110 38.447 38.460 -0.205 0.000 1.123 105 Y HN 0.106 nan 8.280 nan 0.000 0.524 106 F N -2.232 117.801 119.950 0.139 0.000 2.629 106 F HA 0.323 4.850 4.527 -0.000 0.000 0.316 106 F C 1.142 176.983 175.800 0.068 0.000 1.081 106 F CA -0.774 57.276 58.000 0.083 0.000 0.954 106 F CB 1.588 40.639 39.000 0.086 0.000 1.337 106 F HN -0.387 nan 8.300 nan 0.000 0.474 107 T N -2.081 112.580 114.554 0.178 0.000 3.039 107 T HA 0.125 4.475 4.350 -0.000 0.000 0.250 107 T C -0.022 174.808 174.700 0.217 0.000 1.052 107 T CA 0.662 62.826 62.100 0.106 0.000 1.125 107 T CB -0.194 68.595 68.868 -0.132 0.000 0.908 107 T HN 0.434 nan 8.240 nan 0.000 0.473 108 H N -0.084 119.104 119.070 0.197 0.000 2.679 108 H HA 0.542 5.098 4.556 -0.000 0.000 0.367 108 H C -0.931 174.567 175.328 0.282 0.000 1.162 108 H CA -1.483 54.646 56.048 0.136 0.000 1.181 108 H CB 1.813 31.482 29.762 -0.155 0.000 1.693 108 H HN 0.320 nan 8.280 nan 0.000 0.538 109 W N 1.132 122.568 121.300 0.228 0.000 3.062 109 W HA 0.668 5.328 4.660 -0.000 0.000 0.336 109 W C -1.715 174.691 176.519 -0.189 0.000 1.224 109 W CA -1.026 56.308 57.345 -0.018 0.000 1.159 109 W CB 1.701 31.173 29.460 0.021 0.000 1.454 109 W HN 0.639 nan 8.180 nan 0.000 0.569 110 T N 0.054 114.232 114.554 -0.626 0.000 2.786 110 T HA 0.628 4.978 4.350 -0.000 0.000 0.316 110 T C -0.331 173.745 174.700 -1.041 0.000 1.503 110 T CA 0.752 61.856 62.100 -1.661 0.000 1.019 110 T CB 0.883 68.660 68.868 -1.819 0.000 1.415 110 T HN 2.042 nan 8.240 nan 0.000 0.496 111 G N 1.363 109.437 108.800 -1.209 0.000 2.525 111 G HA2 0.184 4.144 3.960 -0.000 0.000 0.685 111 G HA3 0.184 4.144 3.960 -0.000 0.000 0.685 111 G C -0.822 174.232 174.900 0.257 0.000 1.290 111 G CA -0.205 44.728 45.100 -0.278 0.000 0.915 111 G HN 1.057 nan 8.290 nan 0.000 0.548 112 S N -0.487 115.368 115.700 0.257 0.000 2.565 112 S HA 0.761 5.231 4.470 -0.000 0.000 0.290 112 S C 0.358 175.092 174.600 0.223 0.000 1.150 112 S CA -0.619 57.744 58.200 0.271 0.000 1.058 112 S CB 1.309 64.606 63.200 0.163 0.000 1.032 112 S HN 0.649 nan 8.310 nan 0.000 0.510 113 L N 2.215 123.553 121.223 0.190 0.000 2.331 113 L HA 0.613 4.953 4.340 -0.000 0.000 0.275 113 L C 0.270 177.127 176.870 -0.021 0.000 1.022 113 L CA -0.715 54.130 54.840 0.008 0.000 0.812 113 L CB 1.177 43.258 42.059 0.037 0.000 1.257 113 L HN 0.505 nan 8.230 nan 0.000 0.435 114 R N 1.910 122.282 120.500 -0.214 0.000 2.360 114 R HA 0.498 4.838 4.340 -0.000 0.000 0.318 114 R C -1.719 174.402 176.300 -0.298 0.000 0.950 114 R CA -0.406 55.612 56.100 -0.136 0.000 0.837 114 R CB 0.776 30.992 30.300 -0.139 0.000 1.165 114 R HN 0.349 nan 8.270 nan 0.000 0.458 115 F N 2.011 121.921 119.950 -0.068 0.000 2.427 115 F HA 0.415 4.942 4.527 -0.000 0.000 0.346 115 F C 0.083 175.697 175.800 -0.309 0.000 1.120 115 F CA -0.256 57.644 58.000 -0.167 0.000 1.033 115 F CB 2.328 41.330 39.000 0.003 0.000 1.126 115 F HN 0.379 nan 8.300 nan 0.000 0.462 116 S N 3.214 118.696 115.700 -0.364 0.000 2.568 116 S HA 0.770 5.240 4.470 -0.000 0.000 0.302 116 S C -1.293 172.949 174.600 -0.597 0.000 1.082 116 S CA -0.639 57.344 58.200 -0.361 0.000 1.009 116 S CB 1.274 64.298 63.200 -0.293 0.000 1.069 116 S HN 0.329 nan 8.310 nan 0.000 0.500 117 F N 1.512 121.467 119.950 0.008 0.000 2.547 117 F HA 0.551 5.078 4.527 -0.000 0.000 0.316 117 F C -0.166 175.681 175.800 0.078 0.000 1.121 117 F CA -0.734 57.312 58.000 0.077 0.000 0.911 117 F CB 1.635 40.581 39.000 -0.090 0.000 1.179 117 F HN 0.343 nan 8.300 nan 0.000 0.443 118 M N 4.553 124.485 119.600 0.553 0.000 2.181 118 M HA 0.482 4.962 4.480 -0.000 0.000 0.323 118 M C -1.634 175.054 176.300 0.647 0.000 1.004 118 M CA -0.772 54.853 55.300 0.542 0.000 0.941 118 M CB 1.202 34.088 32.600 0.478 0.000 1.579 118 M HN 0.608 nan 8.290 nan 0.000 0.427 119 F N 4.993 125.292 119.950 0.582 0.000 2.427 119 F HA 0.322 4.849 4.527 -0.000 0.000 0.352 119 F C -0.135 175.811 175.800 0.243 0.000 1.100 119 F CA -0.161 58.072 58.000 0.388 0.000 1.191 119 F CB 0.888 40.029 39.000 0.234 0.000 1.128 119 F HN 0.681 nan 8.300 nan 0.000 0.533 120 C N 5.351 124.380 119.300 -0.452 0.000 2.881 120 C HA 0.399 4.859 4.460 -0.000 0.000 0.290 120 C C 1.298 175.992 174.990 -0.492 0.000 1.362 120 C CA -0.245 58.580 59.018 -0.322 0.000 1.757 120 C CB -1.252 26.413 27.740 -0.126 0.000 2.265 120 C HN 1.012 nan 8.230 nan 0.000 0.600 121 G N 1.251 109.383 108.800 -1.114 0.000 2.588 121 G HA2 0.421 4.381 3.960 -0.000 0.000 0.278 121 G HA3 0.421 4.381 3.960 -0.000 0.000 0.278 121 G C 0.435 175.261 174.900 -0.124 0.000 1.307 121 G CA 0.400 45.177 45.100 -0.539 0.000 1.016 121 G HN 0.454 nan 8.290 nan 0.000 0.503 122 T N -3.173 111.388 114.554 0.012 0.000 2.748 122 T HA 0.385 4.735 4.350 -0.000 0.000 0.304 122 T C 1.683 176.433 174.700 0.084 0.000 1.041 122 T CA 0.510 62.636 62.100 0.043 0.000 1.033 122 T CB 1.095 69.989 68.868 0.043 0.000 0.995 122 T HN 0.972 nan 8.240 nan 0.000 0.536 123 A N 1.043 123.901 122.820 0.064 0.000 2.121 123 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 123 A C 1.994 179.604 177.584 0.044 0.000 1.154 123 A CA 1.148 53.225 52.037 0.066 0.000 0.679 123 A CB -0.997 18.032 19.000 0.048 0.000 0.795 123 A HN 0.897 nan 8.150 nan 0.000 0.458 124 N N -0.896 117.823 118.700 0.030 0.000 2.280 124 N HA 0.065 4.805 4.740 -0.000 0.000 0.192 124 N C -0.565 174.927 175.510 -0.029 0.000 1.109 124 N CA 0.239 53.291 53.050 0.003 0.000 0.855 124 N CB 0.411 38.903 38.487 0.007 0.000 0.974 124 N HN 0.209 nan 8.380 nan 0.000 0.482 125 T N 0.475 115.016 114.554 -0.021 0.000 2.771 125 T HA 0.286 4.636 4.350 -0.000 0.000 0.291 125 T C 0.472 175.040 174.700 -0.221 0.000 0.954 125 T CA -0.521 61.496 62.100 -0.137 0.000 1.045 125 T CB 1.161 69.990 68.868 -0.065 0.000 0.917 125 T HN 0.121 nan 8.240 nan 0.000 0.484 126 T N 1.202 115.560 114.554 -0.327 0.000 2.950 126 T HA 0.846 5.196 4.350 -0.000 0.000 0.288 126 T C -0.805 173.620 174.700 -0.459 0.000 1.035 126 T CA -0.963 60.929 62.100 -0.347 0.000 1.028 126 T CB 1.525 70.267 68.868 -0.210 0.000 1.109 126 T HN 0.493 nan 8.240 nan 0.000 0.514 127 L N -0.220 120.725 121.223 -0.464 0.000 2.789 127 L HA 0.582 4.922 4.340 -0.000 0.000 0.254 127 L C -1.982 174.645 176.870 -0.405 0.000 0.952 127 L CA -0.528 54.064 54.840 -0.413 0.000 0.942 127 L CB 1.724 43.433 42.059 -0.584 0.000 1.502 127 L HN 0.887 nan 8.230 nan 0.000 0.425 128 K N 3.275 123.539 120.400 -0.227 0.000 2.463 128 K HA 0.827 5.147 4.320 -0.000 0.000 0.255 128 K C -1.664 174.874 176.600 -0.102 0.000 0.942 128 K CA -0.734 55.450 56.287 -0.172 0.000 0.814 128 K CB 2.516 34.975 32.500 -0.069 0.000 1.122 128 K HN 0.412 nan 8.250 nan 0.000 0.425 129 V N 3.766 123.621 119.914 -0.098 0.000 2.914 129 V HA 0.474 4.594 4.120 -0.000 0.000 0.314 129 V C -1.016 175.130 176.094 0.087 0.000 1.084 129 V CA -1.034 61.245 62.300 -0.034 0.000 0.963 129 V CB 2.247 34.016 31.823 -0.091 0.000 1.025 129 V HN 0.630 nan 8.190 nan 0.000 0.432 130 L N 4.742 126.016 121.223 0.086 0.000 2.298 130 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 130 L C -1.281 175.661 176.870 0.120 0.000 1.013 130 L CA -0.317 54.601 54.840 0.129 0.000 0.824 130 L CB 1.086 43.198 42.059 0.088 0.000 1.221 130 L HN 0.545 nan 8.230 nan 0.000 0.418 131 L N 5.694 126.987 121.223 0.116 0.000 2.296 131 L HA 0.799 5.139 4.340 -0.000 0.000 0.286 131 L C -0.125 176.842 176.870 0.161 0.000 1.023 131 L CA -0.224 54.642 54.840 0.043 0.000 0.812 131 L CB 1.641 43.694 42.059 -0.011 0.000 1.223 131 L HN 0.716 nan 8.230 nan 0.000 0.421 132 A N 2.913 125.830 122.820 0.161 0.000 2.401 132 A HA 0.676 4.996 4.320 -0.000 0.000 0.310 132 A C -1.882 175.847 177.584 0.242 0.000 1.075 132 A CA -0.446 51.723 52.037 0.221 0.000 0.746 132 A CB 1.423 20.526 19.000 0.173 0.000 1.277 132 A HN 0.561 nan 8.150 nan 0.000 0.425 133 Y N 1.211 121.587 120.300 0.128 0.000 2.328 133 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 133 Y C -0.468 175.502 175.900 0.115 0.000 0.960 133 Y CA -0.615 57.551 58.100 0.110 0.000 1.134 133 Y CB 1.763 40.285 38.460 0.103 0.000 1.166 133 Y HN 0.514 nan 8.280 nan 0.000 0.464 134 T N 9.600 123.906 114.554 -0.414 0.000 2.770 134 T HA 0.356 4.706 4.350 -0.000 0.000 0.297 134 T C -2.674 171.611 174.700 -0.692 0.000 0.997 134 T CA -1.411 60.454 62.100 -0.391 0.000 0.949 134 T CB 0.964 69.825 68.868 -0.010 0.000 0.941 134 T HN 0.452 nan 8.240 nan 0.000 0.457 135 P HA 0.144 nan 4.420 nan 0.000 0.269 135 P C -2.124 175.037 177.300 -0.231 0.000 1.217 135 P CA -1.101 61.712 63.100 -0.478 0.000 0.783 135 P CB -0.209 31.334 31.700 -0.262 0.000 0.898 136 P HA 0.028 nan 4.420 nan 0.000 0.274 136 P C 0.587 177.843 177.300 -0.074 0.000 1.264 136 P CA 0.448 63.480 63.100 -0.115 0.000 0.795 136 P CB 0.063 31.683 31.700 -0.133 0.000 1.064 137 G N -1.318 107.459 108.800 -0.039 0.000 2.141 137 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.242 137 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.242 137 G C -0.136 174.768 174.900 0.006 0.000 0.982 137 G CA 0.212 45.300 45.100 -0.021 0.000 0.662 137 G HN 0.689 nan 8.290 nan 0.000 0.527 138 I N -0.926 119.668 120.570 0.040 0.000 2.947 138 I HA 0.606 4.776 4.170 -0.000 0.000 0.301 138 I C 0.652 176.847 176.117 0.130 0.000 1.453 138 I CA -0.463 60.870 61.300 0.055 0.000 0.984 138 I CB 1.424 39.438 38.000 0.024 0.000 1.333 138 I HN 0.286 nan 8.210 nan 0.000 0.475 139 G N 2.916 111.766 108.800 0.084 0.000 2.651 139 G HA2 0.280 4.240 3.960 -0.000 0.000 0.260 139 G HA3 0.280 4.240 3.960 -0.000 0.000 0.260 139 G C -0.794 174.081 174.900 -0.042 0.000 1.216 139 G CA -0.606 44.529 45.100 0.059 0.000 0.913 139 G HN 0.802 nan 8.290 nan 0.000 0.535 140 K N 0.748 120.906 120.400 -0.403 0.000 2.382 140 K HA 0.243 4.563 4.320 -0.000 0.000 0.275 140 K C -2.320 174.192 176.600 -0.148 0.000 1.009 140 K CA -1.016 54.954 56.287 -0.528 0.000 0.970 140 K CB 0.638 32.598 32.500 -0.899 0.000 0.934 140 K HN 0.192 nan 8.250 nan 0.000 0.479 141 P HA -0.022 nan 4.420 nan 0.000 0.266 141 P C -0.625 176.751 177.300 0.128 0.000 1.195 141 P CA -0.041 63.083 63.100 0.041 0.000 0.768 141 P CB 0.714 32.451 31.700 0.062 0.000 0.838 142 R N 0.747 121.283 120.500 0.061 0.000 2.280 142 R HA 0.126 4.466 4.340 -0.000 0.000 0.195 142 R C 0.846 177.233 176.300 0.145 0.000 0.935 142 R CA 0.348 56.515 56.100 0.111 0.000 1.033 142 R CB 0.130 30.449 30.300 0.031 0.000 0.964 142 R HN 0.659 nan 8.270 nan 0.000 0.489 143 S N -1.381 114.242 115.700 -0.127 0.000 2.638 143 S HA 0.305 4.775 4.470 -0.000 0.000 0.274 143 S C 0.271 174.114 174.600 -1.262 0.000 1.157 143 S CA -1.070 56.838 58.200 -0.487 0.000 0.826 143 S CB 2.533 65.575 63.200 -0.263 0.000 1.139 143 S HN 0.033 nan 8.310 nan 0.000 0.474 144 R N 0.889 120.530 120.500 -1.432 0.000 2.081 144 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 144 R C 2.134 177.962 176.300 -0.786 0.000 1.131 144 R CA 1.703 56.935 56.100 -1.448 0.000 0.960 144 R CB -0.378 29.480 30.300 -0.737 0.000 0.856 144 R HN 0.779 nan 8.270 nan 0.000 0.436 145 K N 0.533 120.633 120.400 -0.500 0.000 2.063 145 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 145 K C 1.850 178.268 176.600 -0.304 0.000 1.048 145 K CA 1.800 57.891 56.287 -0.327 0.000 0.928 145 K CB -0.031 32.338 32.500 -0.218 0.000 0.713 145 K HN 0.261 nan 8.250 nan 0.000 0.442 146 E N -0.419 119.590 120.200 -0.319 0.000 2.072 146 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 146 E C 1.842 178.309 176.600 -0.221 0.000 0.985 146 E CA 0.957 57.223 56.400 -0.224 0.000 0.801 146 E CB -0.049 29.545 29.700 -0.176 0.000 0.750 146 E HN 0.435 nan 8.360 nan 0.000 0.452 147 A N 1.569 124.192 122.820 -0.329 0.000 1.898 147 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 147 A C 2.159 179.603 177.584 -0.232 0.000 1.181 147 A CA 1.459 53.366 52.037 -0.217 0.000 0.620 147 A CB -0.558 18.308 19.000 -0.223 0.000 0.819 147 A HN 0.351 nan 8.150 nan 0.000 0.442 148 M N 0.080 119.447 119.600 -0.390 0.000 2.260 148 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 148 M C 1.499 177.625 176.300 -0.290 0.000 1.066 148 M CA 1.667 56.657 55.300 -0.518 0.000 1.082 148 M CB -0.868 31.437 32.600 -0.491 0.000 1.388 148 M HN 0.423 nan 8.290 nan 0.000 0.419 149 L N -0.156 120.975 121.223 -0.154 0.000 2.465 149 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 149 L C 1.588 178.467 176.870 0.014 0.000 1.145 149 L CA 0.252 55.060 54.840 -0.052 0.000 0.834 149 L CB -0.920 41.100 42.059 -0.066 0.000 0.944 149 L HN 0.370 nan 8.230 nan 0.000 0.451 150 G N -0.983 107.834 108.800 0.028 0.000 2.606 150 G HA2 0.263 4.223 3.960 -0.000 0.000 0.262 150 G HA3 0.263 4.223 3.960 -0.000 0.000 0.262 150 G C -0.465 174.549 174.900 0.191 0.000 1.394 150 G CA -0.328 44.806 45.100 0.056 0.000 1.044 150 G HN -0.085 nan 8.290 nan 0.000 0.553 151 T N 1.242 115.898 114.554 0.169 0.000 2.870 151 T HA 0.431 4.781 4.350 -0.000 0.000 0.300 151 T C -0.123 174.748 174.700 0.285 0.000 0.989 151 T CA 0.410 62.637 62.100 0.212 0.000 1.139 151 T CB -0.026 69.021 68.868 0.298 0.000 0.920 151 T HN 0.724 nan 8.240 nan 0.000 0.537 152 H N -0.485 118.649 119.070 0.107 0.000 3.003 152 H HA 0.617 5.173 4.556 -0.000 0.000 0.327 152 H C -2.114 173.269 175.328 0.092 0.000 1.353 152 H CA -0.943 55.165 56.048 0.101 0.000 1.142 152 H CB 0.655 30.458 29.762 0.068 0.000 1.864 152 H HN 0.356 nan 8.280 nan 0.000 0.529 153 V N 1.760 121.789 119.914 0.191 0.000 2.638 153 V HA 0.270 4.390 4.120 -0.000 0.000 0.306 153 V C -0.237 175.989 176.094 0.220 0.000 1.052 153 V CA -0.882 61.498 62.300 0.134 0.000 0.885 153 V CB 1.935 33.831 31.823 0.121 0.000 0.999 153 V HN 0.590 nan 8.190 nan 0.000 0.424 154 V N 4.189 124.225 119.914 0.204 0.000 2.333 154 V HA 0.308 4.428 4.120 -0.000 0.000 0.274 154 V C -0.671 175.572 176.094 0.248 0.000 1.028 154 V CA -0.466 61.960 62.300 0.210 0.000 0.851 154 V CB 1.227 33.149 31.823 0.165 0.000 1.000 154 V HN 0.874 nan 8.190 nan 0.000 0.456 155 W N 5.912 127.232 121.300 0.034 0.000 2.331 155 W HA 0.517 5.176 4.660 -0.000 0.000 0.306 155 W C -0.389 176.126 176.519 -0.007 0.000 1.162 155 W CA -1.444 55.916 57.345 0.024 0.000 1.232 155 W CB 1.060 30.536 29.460 0.026 0.000 1.235 155 W HN 0.630 nan 8.180 nan 0.000 0.479 156 D N 4.899 125.408 120.400 0.182 0.000 2.349 156 D HA 0.304 4.944 4.640 -0.000 0.000 0.232 156 D C -0.992 175.198 176.300 -0.183 0.000 1.071 156 D CA -0.322 53.630 54.000 -0.079 0.000 0.832 156 D CB 1.390 42.196 40.800 0.010 0.000 1.086 156 D HN 0.065 nan 8.370 nan 0.000 0.504 157 V N 3.877 123.487 119.914 -0.507 0.000 2.555 157 V HA 0.667 4.787 4.120 -0.000 0.000 0.286 157 V C 1.215 177.198 176.094 -0.186 0.000 1.044 157 V CA 0.639 62.658 62.300 -0.468 0.000 1.026 157 V CB 0.692 31.970 31.823 -0.908 0.000 0.981 157 V HN 0.774 nan 8.190 nan 0.000 0.480 158 G N 2.588 111.378 108.800 -0.017 0.000 2.694 158 G HA2 0.325 4.285 3.960 -0.000 0.000 0.246 158 G HA3 0.325 4.285 3.960 -0.000 0.000 0.246 158 G C 0.352 175.297 174.900 0.075 0.000 1.205 158 G CA -0.621 44.489 45.100 0.016 0.000 0.891 158 G HN 0.474 nan 8.290 nan 0.000 0.515 159 L N 0.092 121.355 121.223 0.066 0.000 2.043 159 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 159 L C 1.441 178.371 176.870 0.100 0.000 1.075 159 L CA 1.325 56.209 54.840 0.074 0.000 0.752 159 L CB -0.252 41.840 42.059 0.054 0.000 0.891 159 L HN 0.395 nan 8.230 nan 0.000 0.432 160 Q N -0.473 119.396 119.800 0.115 0.000 2.337 160 Q HA 0.041 4.381 4.340 -0.000 0.000 0.255 160 Q C 1.245 177.376 176.000 0.219 0.000 0.997 160 Q CA -0.010 55.873 55.803 0.133 0.000 0.925 160 Q CB 1.315 30.118 28.738 0.108 0.000 1.212 160 Q HN 0.250 nan 8.270 nan 0.000 0.436 161 S N 1.112 116.947 115.700 0.226 0.000 2.447 161 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 161 S C 0.759 175.618 174.600 0.430 0.000 1.006 161 S CA 0.444 58.851 58.200 0.345 0.000 0.957 161 S CB 0.215 63.580 63.200 0.275 0.000 0.773 161 S HN 0.470 nan 8.310 nan 0.000 0.507 162 T N 1.494 116.181 114.554 0.222 0.000 2.855 162 T HA 0.709 5.059 4.350 -0.000 0.000 0.281 162 T C -0.886 173.739 174.700 -0.124 0.000 1.007 162 T CA -0.580 61.551 62.100 0.052 0.000 1.009 162 T CB 1.935 70.769 68.868 -0.058 0.000 0.983 162 T HN 0.142 nan 8.240 nan 0.000 0.455 163 V N 1.531 121.187 119.914 -0.429 0.000 3.001 163 V HA 0.785 4.905 4.120 -0.000 0.000 0.314 163 V C -1.048 174.906 176.094 -0.233 0.000 1.099 163 V CA -0.460 61.562 62.300 -0.463 0.000 0.989 163 V CB 2.574 33.765 31.823 -1.054 0.000 1.040 163 V HN 0.963 nan 8.190 nan 0.000 0.434 164 S N 4.422 120.060 115.700 -0.103 0.000 2.532 164 S HA 0.705 5.175 4.470 -0.000 0.000 0.299 164 S C -1.134 173.517 174.600 0.084 0.000 1.105 164 S CA -0.373 57.823 58.200 -0.007 0.000 1.018 164 S CB 1.516 64.689 63.200 -0.045 0.000 1.021 164 S HN 0.786 nan 8.310 nan 0.000 0.483 165 L N 4.072 125.417 121.223 0.203 0.000 2.333 165 L HA 0.755 5.095 4.340 -0.000 0.000 0.280 165 L C -1.253 175.754 176.870 0.229 0.000 1.004 165 L CA -0.421 54.557 54.840 0.230 0.000 0.820 165 L CB 1.393 43.652 42.059 0.333 0.000 1.247 165 L HN 0.430 nan 8.230 nan 0.000 0.416 166 V N 5.843 125.850 119.914 0.156 0.000 2.394 166 V HA 0.382 4.502 4.120 -0.000 0.000 0.282 166 V C -0.216 175.941 176.094 0.106 0.000 1.031 166 V CA -0.656 61.724 62.300 0.133 0.000 0.881 166 V CB 1.701 33.572 31.823 0.079 0.000 0.982 166 V HN 0.553 nan 8.190 nan 0.000 0.451 167 V N 8.633 128.602 119.914 0.090 0.000 2.320 167 V HA 0.269 4.389 4.120 -0.000 0.000 0.265 167 V C -2.111 173.933 176.094 -0.083 0.000 1.048 167 V CA -1.672 60.517 62.300 -0.185 0.000 0.865 167 V CB 1.118 32.805 31.823 -0.227 0.000 1.043 167 V HN 0.760 nan 8.190 nan 0.000 0.474 168 P HA -0.023 nan 4.420 nan 0.000 0.272 168 P C -0.246 177.131 177.300 0.128 0.000 1.223 168 P CA -0.418 62.733 63.100 0.085 0.000 0.784 168 P CB 0.566 32.329 31.700 0.104 0.000 0.923 169 W N 5.414 126.704 121.300 -0.016 0.000 2.585 169 W HA 0.302 4.962 4.660 -0.000 0.000 0.337 169 W C -1.436 175.063 176.519 -0.034 0.000 1.226 169 W CA -0.090 57.222 57.345 -0.055 0.000 1.463 169 W CB -0.102 29.293 29.460 -0.108 0.000 1.458 169 W HN 0.269 nan 8.180 nan 0.000 0.458 170 I N 6.583 126.921 120.570 -0.386 0.000 2.464 170 I HA 0.118 4.288 4.170 -0.000 0.000 0.277 170 I C -0.039 175.715 176.117 -0.605 0.000 1.040 170 I CA -0.079 61.024 61.300 -0.328 0.000 1.153 170 I CB 1.318 39.290 38.000 -0.046 0.000 1.274 170 I HN 0.179 nan 8.210 nan 0.000 0.469 171 S N 3.410 118.660 115.700 -0.749 0.000 2.579 171 S HA 0.720 5.190 4.470 -0.000 0.000 0.272 171 S C 0.537 174.920 174.600 -0.361 0.000 1.141 171 S CA 0.100 57.876 58.200 -0.708 0.000 0.843 171 S CB 1.923 64.373 63.200 -1.251 0.000 1.122 171 S HN 0.586 nan 8.310 nan 0.000 0.468 172 A N 2.120 124.777 122.820 -0.272 0.000 1.855 172 A HA 0.271 4.591 4.320 -0.000 0.000 0.213 172 A C 1.098 178.654 177.584 -0.046 0.000 1.195 172 A CA 1.281 53.240 52.037 -0.129 0.000 0.610 172 A CB -1.105 17.828 19.000 -0.111 0.000 0.837 172 A HN 1.296 nan 8.150 nan 0.000 0.444 173 S N -1.074 114.607 115.700 -0.031 0.000 2.610 173 S HA 0.355 4.825 4.470 -0.000 0.000 0.273 173 S C 0.486 175.164 174.600 0.130 0.000 1.274 173 S CA 0.041 58.286 58.200 0.076 0.000 1.023 173 S CB 1.458 64.748 63.200 0.150 0.000 0.962 173 S HN 0.325 nan 8.310 nan 0.000 0.523 174 Q N 0.425 120.302 119.800 0.128 0.000 2.224 174 Q HA 0.086 4.426 4.340 -0.000 0.000 0.203 174 Q C -0.958 174.932 176.000 -0.183 0.000 0.970 174 Q CA 1.502 57.331 55.803 0.043 0.000 0.865 174 Q CB -0.218 28.497 28.738 -0.039 0.000 0.922 174 Q HN 0.795 nan 8.270 nan 0.000 0.445 175 Y N -1.199 119.111 120.300 0.016 0.000 2.605 175 Y HA 0.608 5.158 4.550 -0.000 0.000 0.343 175 Y C -0.229 175.619 175.900 -0.088 0.000 1.036 175 Y CA -1.187 56.831 58.100 -0.137 0.000 1.065 175 Y CB 1.759 40.014 38.460 -0.341 0.000 1.288 175 Y HN -0.283 nan 8.280 nan 0.000 0.481 176 R N 0.209 120.711 120.500 0.003 0.000 2.867 176 R HA 0.508 4.848 4.340 -0.000 0.000 0.268 176 R C -1.759 174.622 176.300 0.136 0.000 1.014 176 R CA -1.061 55.040 56.100 0.002 0.000 0.946 176 R CB 1.740 31.984 30.300 -0.092 0.000 1.208 176 R HN 0.432 nan 8.270 nan 0.000 0.477 177 F N 0.366 120.539 119.950 0.370 0.000 2.399 177 F HA 0.057 4.583 4.527 -0.000 0.000 0.342 177 F C 1.944 178.074 175.800 0.551 0.000 1.106 177 F CA 0.235 58.504 58.000 0.447 0.000 1.196 177 F CB 1.407 40.605 39.000 0.330 0.000 1.163 177 F HN 0.639 nan 8.300 nan 0.000 0.547 178 T N -2.082 112.885 114.554 0.689 0.000 2.904 178 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 178 T C 1.081 175.972 174.700 0.319 0.000 1.059 178 T CA 0.790 63.170 62.100 0.467 0.000 1.137 178 T CB -0.397 68.665 68.868 0.323 0.000 0.879 178 T HN 0.512 nan 8.240 nan 0.000 0.467 179 T N 3.096 117.846 114.554 0.327 0.000 2.913 179 T HA 0.337 4.687 4.350 -0.000 0.000 0.297 179 T C -2.721 172.108 174.700 0.215 0.000 1.029 179 T CA -1.811 60.411 62.100 0.203 0.000 1.104 179 T CB 0.376 69.324 68.868 0.133 0.000 0.964 179 T HN 0.047 nan 8.240 nan 0.000 0.532 180 P HA 0.160 nan 4.420 nan 0.000 0.256 180 P C -1.254 176.126 177.300 0.133 0.000 1.173 180 P CA 0.388 63.578 63.100 0.151 0.000 0.768 180 P CB 0.170 31.942 31.700 0.119 0.000 0.758 181 D N 1.635 122.141 120.400 0.177 0.000 2.855 181 D HA 0.168 4.807 4.640 -0.000 0.000 0.241 181 D C 0.890 177.298 176.300 0.181 0.000 1.277 181 D CA -0.541 53.556 54.000 0.162 0.000 0.918 181 D CB 1.013 41.943 40.800 0.217 0.000 1.462 181 D HN 0.073 nan 8.370 nan 0.000 0.559 182 T N 1.984 116.625 114.554 0.146 0.000 2.635 182 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 182 T C 1.642 176.434 174.700 0.155 0.000 1.040 182 T CA 1.502 63.682 62.100 0.133 0.000 1.156 182 T CB -0.738 68.201 68.868 0.117 0.000 0.863 182 T HN 0.612 nan 8.240 nan 0.000 0.430 183 Y N 3.043 123.395 120.300 0.087 0.000 2.256 183 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 183 Y C 2.147 178.104 175.900 0.095 0.000 1.155 183 Y CA 1.334 59.486 58.100 0.087 0.000 1.203 183 Y CB -0.236 38.288 38.460 0.107 0.000 0.980 183 Y HN 0.316 nan 8.280 nan 0.000 0.530 184 S N -0.593 115.196 115.700 0.148 0.000 2.574 184 S HA 0.215 4.685 4.470 -0.000 0.000 0.242 184 S C 0.203 174.856 174.600 0.088 0.000 0.982 184 S CA -0.196 58.037 58.200 0.055 0.000 0.977 184 S CB -0.841 62.529 63.200 0.282 0.000 0.814 184 S HN 0.332 nan 8.310 nan 0.000 0.464 185 S N 1.193 116.927 115.700 0.056 0.000 2.516 185 S HA 0.565 5.035 4.470 -0.000 0.000 0.282 185 S C 1.022 175.620 174.600 -0.003 0.000 1.286 185 S CA -0.266 57.970 58.200 0.059 0.000 1.066 185 S CB 1.212 64.420 63.200 0.014 0.000 0.884 185 S HN 0.561 nan 8.310 nan 0.000 0.491 186 A N 2.967 125.837 122.820 0.084 0.000 2.218 186 A HA 0.597 4.917 4.320 -0.000 0.000 0.209 186 A C 1.328 178.962 177.584 0.083 0.000 1.168 186 A CA 0.396 52.490 52.037 0.095 0.000 0.804 186 A CB -1.018 18.181 19.000 0.332 0.000 0.834 186 A HN 2.061 nan 8.150 nan 0.000 0.482 187 G N -2.102 106.615 108.800 -0.139 0.000 2.362 187 G HA2 0.103 4.063 3.960 -0.000 0.000 0.517 187 G HA3 0.103 4.063 3.960 -0.000 0.000 0.517 187 G C -0.804 173.833 174.900 -0.440 0.000 1.256 187 G CA -0.473 44.435 45.100 -0.319 0.000 1.027 187 G HN 0.500 nan 8.290 nan 0.000 0.491 188 Y N -1.216 119.164 120.300 0.134 0.000 2.602 188 Y HA 0.823 5.373 4.550 -0.000 0.000 0.342 188 Y C 0.569 176.581 175.900 0.187 0.000 1.029 188 Y CA -1.095 57.093 58.100 0.146 0.000 1.080 188 Y CB 2.037 40.547 38.460 0.084 0.000 1.284 188 Y HN 0.556 nan 8.280 nan 0.000 0.485 189 I N 1.854 122.613 120.570 0.315 0.000 2.447 189 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 189 I C -0.848 175.332 176.117 0.105 0.000 1.023 189 I CA -0.478 60.937 61.300 0.190 0.000 1.083 189 I CB 2.027 40.045 38.000 0.029 0.000 1.245 189 I HN 0.779 nan 8.210 nan 0.000 0.434 190 T N 1.831 116.382 114.554 -0.004 0.000 2.924 190 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 190 T C -0.880 173.493 174.700 -0.545 0.000 1.045 190 T CA -0.774 61.155 62.100 -0.285 0.000 1.015 190 T CB 2.008 70.857 68.868 -0.030 0.000 1.103 190 T HN 0.593 nan 8.240 nan 0.000 0.496 191 C N 2.569 121.201 119.300 -1.113 0.000 2.441 191 C HA 0.880 5.340 4.460 -0.000 0.000 0.318 191 C C -1.752 172.694 174.990 -0.906 0.000 1.222 191 C CA -0.661 57.788 59.018 -0.948 0.000 1.474 191 C CB -0.475 26.402 27.740 -1.439 0.000 2.125 191 C HN 0.903 nan 8.230 nan 0.000 0.479 192 W N 3.020 124.135 121.300 -0.309 0.000 2.962 192 W HA 0.519 5.179 4.660 -0.000 0.000 0.341 192 W C -1.028 175.377 176.519 -0.189 0.000 1.155 192 W CA -0.742 56.484 57.345 -0.198 0.000 1.165 192 W CB 0.439 29.830 29.460 -0.115 0.000 1.435 192 W HN 0.534 nan 8.180 nan 0.000 0.546 193 Y N 2.022 122.429 120.300 0.177 0.000 2.436 193 Y HA 0.050 4.600 4.550 -0.000 0.000 0.336 193 Y C 1.577 177.527 175.900 0.083 0.000 1.049 193 Y CA 0.319 58.474 58.100 0.092 0.000 1.294 193 Y CB 1.001 39.505 38.460 0.073 0.000 1.179 193 Y HN 0.469 nan 8.280 nan 0.000 0.520 194 Q N 1.987 121.885 119.800 0.163 0.000 2.089 194 Q HA -0.044 4.296 4.340 -0.000 0.000 0.195 194 Q C 1.276 177.329 176.000 0.088 0.000 0.963 194 Q CA 2.015 57.875 55.803 0.095 0.000 0.834 194 Q CB 0.206 28.978 28.738 0.057 0.000 0.906 194 Q HN 0.855 nan 8.270 nan 0.000 0.452 195 T N -2.560 112.052 114.554 0.097 0.000 2.709 195 T HA 0.412 4.762 4.350 -0.000 0.000 0.174 195 T C -0.046 174.715 174.700 0.102 0.000 0.774 195 T CA -0.019 62.121 62.100 0.066 0.000 1.309 195 T CB -0.145 68.736 68.868 0.023 0.000 2.586 195 T HN 0.201 nan 8.240 nan 0.000 0.401 196 N N -0.831 117.929 118.700 0.099 0.000 2.961 196 N HA 0.392 5.132 4.740 -0.000 0.000 0.245 196 N C -2.337 173.273 175.510 0.166 0.000 1.404 196 N CA -0.951 52.166 53.050 0.111 0.000 0.880 196 N CB 1.343 39.840 38.487 0.016 0.000 1.461 196 N HN 0.463 nan 8.380 nan 0.000 0.510 197 F N 2.303 122.277 119.950 0.041 0.000 2.445 197 F HA 0.587 5.114 4.527 -0.000 0.000 0.359 197 F C -0.840 174.967 175.800 0.012 0.000 1.101 197 F CA -0.075 57.961 58.000 0.060 0.000 1.177 197 F CB 0.266 39.351 39.000 0.141 0.000 1.110 197 F HN 0.141 nan 8.300 nan 0.000 0.522 198 V N 7.129 126.994 119.914 -0.082 0.000 2.656 198 V HA 0.683 4.803 4.120 -0.000 0.000 0.307 198 V C -0.653 175.366 176.094 -0.125 0.000 1.051 198 V CA -0.723 61.565 62.300 -0.020 0.000 0.893 198 V CB 1.663 33.466 31.823 -0.035 0.000 0.999 198 V HN 0.758 nan 8.190 nan 0.000 0.426 199 V N 2.388 122.306 119.914 0.007 0.000 3.078 199 V HA 0.830 4.950 4.120 -0.000 0.000 0.311 199 V C -2.815 173.296 176.094 0.029 0.000 1.138 199 V CA -2.059 60.243 62.300 0.003 0.000 1.007 199 V CB 1.681 33.562 31.823 0.097 0.000 1.045 199 V HN 0.717 nan 8.190 nan 0.000 0.432 200 P HA 0.534 nan 4.420 nan 0.000 0.282 200 P C -2.794 174.526 177.300 0.034 0.000 1.287 200 P CA -1.610 61.503 63.100 0.021 0.000 0.792 200 P CB -0.236 31.472 31.700 0.013 0.000 1.163 201 P HA 0.015 nan 4.420 nan 0.000 0.272 201 P C -0.281 177.038 177.300 0.032 0.000 1.240 201 P CA 0.092 63.211 63.100 0.031 0.000 0.791 201 P CB 0.125 31.838 31.700 0.022 0.000 0.978 202 N N -1.998 116.723 118.700 0.034 0.000 2.747 202 N HA -0.102 4.638 4.740 -0.000 0.000 0.249 202 N C -0.758 174.776 175.510 0.040 0.000 1.107 202 N CA 1.157 54.227 53.050 0.033 0.000 0.707 202 N CB -1.940 36.562 38.487 0.025 0.000 1.054 202 N HN 0.472 nan 8.380 nan 0.000 0.555 203 T N 1.097 115.683 114.554 0.054 0.000 2.848 203 T HA 0.410 4.760 4.350 -0.000 0.000 0.285 203 T C -2.396 172.362 174.700 0.097 0.000 0.995 203 T CA -1.048 61.093 62.100 0.069 0.000 0.970 203 T CB 2.801 71.711 68.868 0.069 0.000 0.976 203 T HN -0.120 nan 8.240 nan 0.000 0.441 204 P HA 0.047 nan 4.420 nan 0.000 0.263 204 P C 0.255 177.667 177.300 0.186 0.000 1.168 204 P CA -0.001 63.166 63.100 0.111 0.000 0.759 204 P CB 0.531 32.289 31.700 0.097 0.000 0.782 205 N N 0.555 119.330 118.700 0.125 0.000 2.370 205 N HA 0.020 4.760 4.740 -0.000 0.000 0.198 205 N C 0.365 175.814 175.510 -0.103 0.000 1.156 205 N CA 0.429 53.540 53.050 0.101 0.000 0.839 205 N CB 0.194 38.698 38.487 0.028 0.000 0.989 205 N HN 0.591 nan 8.380 nan 0.000 0.468 206 T N -3.111 111.438 114.554 -0.008 0.000 2.868 206 T HA 0.837 5.187 4.350 -0.000 0.000 0.306 206 T C -1.062 173.719 174.700 0.136 0.000 1.224 206 T CA -0.905 61.117 62.100 -0.130 0.000 1.012 206 T CB 2.636 71.451 68.868 -0.088 0.000 1.221 206 T HN -0.009 nan 8.240 nan 0.000 0.499 207 A N 0.985 123.905 122.820 0.166 0.000 2.606 207 A HA 0.786 5.106 4.320 -0.000 0.000 0.293 207 A C -1.187 176.441 177.584 0.073 0.000 1.082 207 A CA -0.926 51.197 52.037 0.143 0.000 0.685 207 A CB 1.493 20.618 19.000 0.208 0.000 1.284 207 A HN 0.768 nan 8.150 nan 0.000 0.408 208 E N 0.286 120.467 120.200 -0.032 0.000 2.232 208 E HA 0.634 4.984 4.350 -0.000 0.000 0.265 208 E C -0.754 175.866 176.600 0.033 0.000 1.001 208 E CA -0.512 55.899 56.400 0.019 0.000 0.870 208 E CB 1.901 31.608 29.700 0.011 0.000 1.175 208 E HN 0.707 nan 8.360 nan 0.000 0.407 209 M N 1.620 121.307 119.600 0.145 0.000 2.386 209 M HA 0.387 4.867 4.480 -0.000 0.000 0.293 209 M C -1.910 174.515 176.300 0.208 0.000 1.120 209 M CA -0.546 54.920 55.300 0.277 0.000 0.909 209 M CB 1.418 34.276 32.600 0.430 0.000 1.661 209 M HN 0.366 nan 8.290 nan 0.000 0.452 210 L N 3.477 124.825 121.223 0.208 0.000 2.331 210 L HA 0.664 5.004 4.340 -0.000 0.000 0.275 210 L C -1.198 175.645 176.870 -0.044 0.000 1.022 210 L CA -0.840 53.993 54.840 -0.012 0.000 0.812 210 L CB 1.998 43.967 42.059 -0.150 0.000 1.257 210 L HN 0.779 nan 8.230 nan 0.000 0.435 211 C N 2.210 121.346 119.300 -0.273 0.000 2.369 211 C HA 0.694 5.154 4.460 -0.000 0.000 0.322 211 C C -0.332 174.354 174.990 -0.506 0.000 1.258 211 C CA -0.887 57.961 59.018 -0.283 0.000 1.487 211 C CB 0.361 28.049 27.740 -0.086 0.000 2.165 211 C HN 0.418 nan 8.230 nan 0.000 0.483 212 F N 1.649 121.404 119.950 -0.326 0.000 2.575 212 F HA 0.857 5.384 4.527 -0.000 0.000 0.330 212 F C 0.145 175.733 175.800 -0.354 0.000 1.056 212 F CA -1.117 56.720 58.000 -0.271 0.000 0.964 212 F CB 1.192 40.044 39.000 -0.246 0.000 1.258 212 F HN 0.358 nan 8.300 nan 0.000 0.484 213 V N 0.993 120.811 119.914 -0.159 0.000 2.932 213 V HA 0.832 4.952 4.120 -0.000 0.000 0.307 213 V C -1.276 174.600 176.094 -0.364 0.000 1.147 213 V CA -0.205 61.821 62.300 -0.456 0.000 0.951 213 V CB 2.116 33.567 31.823 -0.620 0.000 1.031 213 V HN 1.073 nan 8.190 nan 0.000 0.426 214 S N 3.531 118.967 115.700 -0.440 0.000 2.636 214 S HA 0.848 5.318 4.470 -0.000 0.000 0.268 214 S C -0.336 174.001 174.600 -0.437 0.000 1.159 214 S CA -0.262 57.715 58.200 -0.372 0.000 0.815 214 S CB 1.267 64.317 63.200 -0.251 0.000 1.130 214 S HN 1.691 nan 8.310 nan 0.000 0.471 215 G N -0.509 108.022 108.800 -0.448 0.000 2.389 215 G HA2 0.545 4.505 3.960 -0.000 0.000 0.317 215 G HA3 0.545 4.505 3.960 -0.000 0.000 0.317 215 G C -0.047 174.762 174.900 -0.151 0.000 1.137 215 G CA -0.642 44.195 45.100 -0.439 0.000 0.870 215 G HN 0.933 nan 8.290 nan 0.000 0.496 216 C N 0.380 119.661 119.300 -0.032 0.000 2.480 216 C HA 0.261 4.721 4.460 -0.000 0.000 0.344 216 C C 2.400 177.414 174.990 0.041 0.000 1.380 216 C CA -0.428 58.594 59.018 0.006 0.000 2.386 216 C CB 1.362 29.120 27.740 0.031 0.000 2.210 216 C HN 0.942 nan 8.230 nan 0.000 0.640 217 K N 0.784 121.194 120.400 0.018 0.000 2.360 217 K HA -0.178 4.142 4.320 -0.000 0.000 0.201 217 K C 0.511 177.117 176.600 0.009 0.000 1.046 217 K CA 2.325 58.619 56.287 0.011 0.000 0.940 217 K CB -0.329 32.169 32.500 -0.003 0.000 0.748 217 K HN 0.792 nan 8.250 nan 0.000 0.465 218 D N -0.112 120.296 120.400 0.013 0.000 2.369 218 D HA -0.028 4.612 4.640 -0.000 0.000 0.211 218 D C 0.018 176.281 176.300 -0.061 0.000 1.077 218 D CA -0.625 53.347 54.000 -0.046 0.000 0.842 218 D CB -0.409 40.343 40.800 -0.080 0.000 0.947 218 D HN 0.166 nan 8.370 nan 0.000 0.509 219 F N 1.501 121.389 119.950 -0.103 0.000 2.529 219 F HA 0.288 4.815 4.527 -0.000 0.000 0.365 219 F C -0.267 175.469 175.800 -0.107 0.000 1.102 219 F CA -0.536 57.412 58.000 -0.086 0.000 1.271 219 F CB 0.708 39.686 39.000 -0.037 0.000 1.120 219 F HN 0.093 nan 8.300 nan 0.000 0.579 220 C N 7.866 126.635 119.300 -0.886 0.000 3.006 220 C HA 0.636 5.096 4.460 -0.000 0.000 0.359 220 C C -1.265 173.337 174.990 -0.647 0.000 1.103 220 C CA -1.038 57.619 59.018 -0.602 0.000 1.286 220 C CB 0.147 27.689 27.740 -0.331 0.000 1.694 220 C HN 0.857 nan 8.230 nan 0.000 0.511 221 L N 4.606 125.497 121.223 -0.552 0.000 2.330 221 L HA 0.789 5.129 4.340 -0.000 0.000 0.271 221 L C 0.009 176.636 176.870 -0.404 0.000 1.013 221 L CA -0.580 53.950 54.840 -0.516 0.000 0.816 221 L CB 1.716 43.233 42.059 -0.903 0.000 1.287 221 L HN 0.721 nan 8.230 nan 0.000 0.435 222 R N 2.510 122.944 120.500 -0.110 0.000 2.707 222 R HA 0.506 4.846 4.340 -0.000 0.000 0.272 222 R C -1.069 175.322 176.300 0.152 0.000 1.011 222 R CA -0.818 55.294 56.100 0.020 0.000 0.893 222 R CB 1.846 32.065 30.300 -0.134 0.000 1.233 222 R HN 0.699 nan 8.270 nan 0.000 0.464 223 M N 2.597 122.264 119.600 0.112 0.000 3.958 223 M HA -0.170 4.310 4.480 -0.000 0.000 0.158 223 M C -1.190 175.127 176.300 0.028 0.000 1.517 223 M CA 0.640 55.938 55.300 -0.003 0.000 1.070 223 M CB -0.470 31.978 32.600 -0.254 0.000 1.339 223 M HN 0.776 nan 8.290 nan 0.000 0.286 224 A N 5.259 128.050 122.820 -0.049 0.000 2.540 224 A HA 0.513 4.833 4.320 -0.000 0.000 0.239 224 A C 0.332 177.796 177.584 -0.200 0.000 1.061 224 A CA 0.932 52.757 52.037 -0.354 0.000 0.758 224 A CB 0.290 19.088 19.000 -0.336 0.000 0.991 224 A HN 0.855 nan 8.150 nan 0.000 0.502 225 R N 1.536 121.917 120.500 -0.199 0.000 2.764 225 R HA 0.533 4.873 4.340 -0.000 0.000 0.270 225 R C -1.620 174.664 176.300 -0.025 0.000 1.014 225 R CA -0.969 55.083 56.100 -0.080 0.000 0.904 225 R CB 1.031 31.306 30.300 -0.042 0.000 1.236 225 R HN 0.484 nan 8.270 nan 0.000 0.466 226 D N 0.990 121.386 120.400 -0.007 0.000 2.341 226 D HA 0.076 4.716 4.640 -0.000 0.000 0.245 226 D C -0.395 175.850 176.300 -0.092 0.000 1.106 226 D CA 0.299 54.310 54.000 0.018 0.000 0.905 226 D CB 1.859 42.671 40.800 0.021 0.000 1.202 226 D HN 0.426 nan 8.370 nan 0.000 0.426 227 T N 0.209 114.613 114.554 -0.250 0.000 2.899 227 T HA 0.049 4.399 4.350 -0.000 0.000 0.295 227 T C 0.724 175.330 174.700 -0.156 0.000 1.033 227 T CA -0.626 61.251 62.100 -0.372 0.000 1.084 227 T CB 0.555 68.949 68.868 -0.791 0.000 0.979 227 T HN 0.377 nan 8.240 nan 0.000 0.532 228 D N 3.436 123.767 120.400 -0.115 0.000 2.395 228 D HA 0.038 4.678 4.640 -0.000 0.000 0.213 228 D C 1.346 177.631 176.300 -0.025 0.000 1.110 228 D CA 0.002 53.974 54.000 -0.046 0.000 0.835 228 D CB -0.004 40.783 40.800 -0.020 0.000 0.965 228 D HN 0.460 nan 8.370 nan 0.000 0.505 229 L N -0.103 121.093 121.223 -0.045 0.000 2.628 229 L HA 0.195 4.535 4.340 -0.000 0.000 0.229 229 L C 0.329 177.246 176.870 0.079 0.000 1.137 229 L CA 0.136 54.979 54.840 0.005 0.000 0.909 229 L CB -0.246 41.796 42.059 -0.029 0.000 1.137 229 L HN 0.182 nan 8.230 nan 0.000 0.470 230 H N 1.110 120.152 119.070 -0.047 0.000 3.086 230 H HA 0.359 4.915 4.556 -0.000 0.000 0.353 230 H C -1.472 173.847 175.328 -0.014 0.000 1.134 230 H CA -0.593 55.444 56.048 -0.019 0.000 1.248 230 H CB 2.247 32.005 29.762 -0.007 0.000 1.878 230 H HN 0.086 nan 8.280 nan 0.000 0.527 231 K N 2.788 122.907 120.400 -0.468 0.000 2.439 231 K HA 0.439 4.759 4.320 -0.000 0.000 0.260 231 K C -1.226 175.207 176.600 -0.278 0.000 1.032 231 K CA -1.116 55.028 56.287 -0.240 0.000 0.882 231 K CB 2.686 35.099 32.500 -0.145 0.000 1.420 231 K HN 0.417 nan 8.250 nan 0.000 0.455 232 Q N 1.084 120.822 119.800 -0.104 0.000 2.303 232 Q HA 0.185 4.525 4.340 -0.000 0.000 0.267 232 Q C -0.746 175.229 176.000 -0.042 0.000 1.011 232 Q CA -0.462 55.308 55.803 -0.055 0.000 0.740 232 Q CB 1.641 30.385 28.738 0.009 0.000 1.250 232 Q HN 0.872 nan 8.270 nan 0.000 0.458 233 T N -0.124 114.403 114.554 -0.045 0.000 3.105 233 T HA 0.520 4.870 4.350 -0.000 0.000 0.253 233 T C 0.510 175.200 174.700 -0.018 0.000 1.047 233 T CA 0.274 62.355 62.100 -0.032 0.000 0.944 233 T CB 0.619 69.465 68.868 -0.037 0.000 1.016 233 T HN 0.533 nan 8.240 nan 0.000 0.544 234 G N 1.499 110.292 108.800 -0.012 0.000 2.550 234 G HA2 0.581 4.541 3.960 -0.000 0.000 0.293 234 G HA3 0.581 4.541 3.960 -0.000 0.000 0.293 234 G C -3.259 171.642 174.900 0.003 0.000 1.402 234 G CA -1.199 43.898 45.100 -0.004 0.000 0.784 234 G HN 0.037 nan 8.290 nan 0.000 0.482 235 P HA 0.420 nan 4.420 nan 0.000 0.271 235 P C -0.516 176.791 177.300 0.012 0.000 1.218 235 P CA -0.163 62.942 63.100 0.009 0.000 0.780 235 P CB 1.103 32.807 31.700 0.007 0.000 0.901 236 I N 2.161 122.741 120.570 0.016 0.000 2.307 236 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 236 I C 1.134 177.260 176.117 0.014 0.000 1.021 236 I CA -0.235 61.077 61.300 0.019 0.000 1.224 236 I CB 1.079 39.095 38.000 0.028 0.000 1.376 236 I HN 0.382 nan 8.210 nan 0.000 0.470 237 T N 1.913 116.474 114.554 0.012 0.000 2.923 237 T HA 0.405 4.755 4.350 -0.000 0.000 0.281 237 T C -0.192 174.513 174.700 0.008 0.000 0.995 237 T CA -0.697 61.408 62.100 0.009 0.000 0.985 237 T CB 1.908 70.780 68.868 0.007 0.000 1.114 237 T HN 0.556 nan 8.240 nan 0.000 0.548 238 Q N 0.000 119.804 119.800 0.006 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 238 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481