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 3nzw_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.973 174.900 0.121 0.000 0.946 4 G CA 0.000 45.137 45.100 0.062 0.000 0.502 5 S N -0.699 115.073 115.700 0.120 0.000 2.406 5 S HA 0.011 4.481 4.470 0.000 0.000 0.224 5 S C 2.195 176.882 174.600 0.146 0.000 1.030 5 S CA 0.824 59.145 58.200 0.201 0.000 0.958 5 S CB -0.198 63.075 63.200 0.123 0.000 0.811 5 S HN 0.584 nan 8.310 nan 0.000 0.489 6 R N 1.827 122.356 120.500 0.050 0.000 2.208 6 R HA -0.243 4.097 4.340 0.000 0.000 0.262 6 R C 2.361 178.626 176.300 -0.058 0.000 1.166 6 R CA 1.652 57.753 56.100 0.002 0.000 0.987 6 R CB -0.330 29.962 30.300 -0.014 0.000 0.887 6 R HN 0.322 nan 8.270 nan 0.000 0.459 7 R N -0.405 119.999 120.500 -0.159 0.000 2.117 7 R HA -0.190 4.150 4.340 0.000 0.000 0.243 7 R C 1.061 177.076 176.300 -0.474 0.000 1.143 7 R CA 1.979 57.843 56.100 -0.394 0.000 0.968 7 R CB -0.187 29.711 30.300 -0.670 0.000 0.863 7 R HN 0.385 nan 8.270 nan 0.000 0.444 8 Y N -0.387 119.906 120.300 -0.010 0.000 2.468 8 Y HA 0.183 4.733 4.550 0.000 0.000 0.268 8 Y C -0.050 175.842 175.900 -0.014 0.000 1.177 8 Y CA -0.705 57.388 58.100 -0.012 0.000 1.265 8 Y CB 0.104 38.558 38.460 -0.010 0.000 1.103 8 Y HN -0.021 nan 8.280 nan 0.000 0.522 9 D N -0.108 120.337 120.400 0.075 0.000 2.325 9 D HA 0.080 4.720 4.640 0.000 0.000 0.251 9 D C 0.808 177.116 176.300 0.013 0.000 1.196 9 D CA 0.312 54.339 54.000 0.044 0.000 0.866 9 D CB 1.378 42.193 40.800 0.025 0.000 1.101 9 D HN 0.009 nan 8.370 nan 0.000 0.476 10 S N 3.190 118.899 115.700 0.014 0.000 2.453 10 S HA -0.039 4.431 4.470 0.000 0.000 0.231 10 S C 0.271 174.860 174.600 -0.018 0.000 1.005 10 S CA 0.061 58.259 58.200 -0.005 0.000 0.949 10 S CB -0.200 63.002 63.200 0.005 0.000 0.774 10 S HN 0.658 nan 8.310 nan 0.000 0.510 11 R N 0.864 121.359 120.500 -0.010 0.000 3.076 11 R HA -0.115 4.225 4.340 0.000 0.000 0.261 11 R C 0.767 177.060 176.300 -0.012 0.000 0.930 11 R CA 0.680 56.773 56.100 -0.011 0.000 0.649 11 R CB -2.607 27.687 30.300 -0.009 0.000 1.350 11 R HN 0.570 nan 8.270 nan 0.000 0.453 12 T N -3.500 111.044 114.554 -0.016 0.000 3.098 12 T HA -0.087 4.263 4.350 0.000 0.000 0.266 12 T C 1.048 175.727 174.700 -0.035 0.000 1.145 12 T CA 1.135 63.226 62.100 -0.016 0.000 1.092 12 T CB -0.029 68.829 68.868 -0.017 0.000 0.908 12 T HN 0.607 nan 8.240 nan 0.000 0.526 13 T N -2.272 112.249 114.554 -0.054 0.000 2.930 13 T HA 0.640 4.990 4.350 0.000 0.000 0.290 13 T C -0.475 174.137 174.700 -0.147 0.000 1.052 13 T CA -0.720 61.314 62.100 -0.110 0.000 1.017 13 T CB 2.163 70.958 68.868 -0.121 0.000 1.137 13 T HN 0.233 nan 8.240 nan 0.000 0.511 14 Y N -1.115 119.069 120.300 -0.193 0.000 2.917 14 Y HA 0.123 4.673 4.550 0.000 0.000 0.464 14 Y C -1.092 174.678 175.900 -0.216 0.000 1.230 14 Y CA -0.559 57.452 58.100 -0.147 0.000 2.391 14 Y CB -1.107 37.304 38.460 -0.082 0.000 1.369 14 Y HN 0.864 nan 8.280 nan 0.000 0.632 15 F N -0.010 119.952 119.950 0.020 0.000 2.641 15 F HA 0.567 5.094 4.527 0.000 0.000 0.308 15 F C -0.064 175.672 175.800 -0.107 0.000 1.105 15 F CA -0.581 57.370 58.000 -0.082 0.000 0.964 15 F CB 1.915 40.881 39.000 -0.057 0.000 1.294 15 F HN 0.316 nan 8.300 nan 0.000 0.442 16 S N 1.151 116.766 115.700 -0.140 0.000 2.669 16 S HA 0.486 4.956 4.470 0.000 0.000 0.270 16 S C -2.257 172.334 174.600 -0.016 0.000 1.225 16 S CA -1.137 56.913 58.200 -0.251 0.000 0.991 16 S CB 1.593 64.407 63.200 -0.643 0.000 0.987 16 S HN 0.377 nan 8.310 nan 0.000 0.552 17 P HA 0.003 nan 4.420 nan 0.000 0.225 17 P C 0.355 177.635 177.300 -0.033 0.000 1.148 17 P CA 0.974 64.085 63.100 0.018 0.000 0.779 17 P CB -0.031 31.695 31.700 0.043 0.000 0.780 18 E N -1.829 118.339 120.200 -0.052 0.000 2.479 18 E HA 0.218 4.568 4.350 0.000 0.000 0.193 18 E C 1.647 178.185 176.600 -0.103 0.000 1.049 18 E CA 0.620 56.980 56.400 -0.067 0.000 0.870 18 E CB -0.740 28.930 29.700 -0.051 0.000 0.944 18 E HN 0.122 nan 8.360 nan 0.000 0.492 19 G N 0.660 109.382 108.800 -0.130 0.000 2.328 19 G HA2 -0.390 3.570 3.960 0.000 0.000 0.256 19 G HA3 -0.390 3.570 3.960 0.000 0.000 0.256 19 G C 0.795 175.694 174.900 -0.002 0.000 1.014 19 G CA 0.169 45.143 45.100 -0.210 0.000 0.620 19 G HN 0.640 nan 8.290 nan 0.000 0.530 20 A N 0.255 123.082 122.820 0.011 0.000 2.552 20 A HA 0.544 4.864 4.320 0.000 0.000 0.241 20 A C 1.709 179.303 177.584 0.018 0.000 1.103 20 A CA 0.781 52.827 52.037 0.016 0.000 0.789 20 A CB 0.014 19.026 19.000 0.020 0.000 1.050 20 A HN 1.321 nan 8.150 nan 0.000 0.515 21 V N 0.373 120.244 119.914 -0.072 0.000 4.156 21 V HA -0.232 3.888 4.120 0.000 0.000 0.266 21 V C 1.769 177.931 176.094 0.113 0.000 0.846 21 V CA 1.789 64.049 62.300 -0.066 0.000 0.872 21 V CB -1.310 30.391 31.823 -0.204 0.000 1.145 21 V HN 0.930 nan 8.190 nan 0.000 0.401 22 Y N -0.126 120.011 120.300 -0.272 0.000 2.066 22 Y HA -0.381 4.169 4.550 0.000 0.000 0.235 22 Y C 2.689 178.117 175.900 -0.787 0.000 1.262 22 Y CA 2.517 60.256 58.100 -0.603 0.000 1.032 22 Y CB -1.031 37.159 38.460 -0.449 0.000 0.832 22 Y HN 0.403 nan 8.280 nan 0.000 0.520 23 Q N -0.244 119.426 119.800 -0.216 0.000 2.152 23 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 23 Q C 2.529 178.482 176.000 -0.077 0.000 0.985 23 Q CA 1.706 57.442 55.803 -0.112 0.000 0.863 23 Q CB -0.958 27.764 28.738 -0.027 0.000 0.904 23 Q HN 0.490 nan 8.270 nan 0.000 0.422 24 V N 1.486 121.345 119.914 -0.093 0.000 2.358 24 V HA -0.207 3.913 4.120 0.000 0.000 0.246 24 V C 2.253 178.329 176.094 -0.029 0.000 1.047 24 V CA 1.674 63.948 62.300 -0.043 0.000 1.035 24 V CB -0.437 31.361 31.823 -0.041 0.000 0.658 24 V HN 0.290 nan 8.190 nan 0.000 0.452 25 E N -0.323 119.823 120.200 -0.088 0.000 2.077 25 E HA -0.195 4.155 4.350 0.000 0.000 0.193 25 E C 2.200 178.897 176.600 0.162 0.000 0.989 25 E CA 1.461 57.855 56.400 -0.010 0.000 0.800 25 E CB -0.397 29.263 29.700 -0.067 0.000 0.746 25 E HN 0.680 nan 8.360 nan 0.000 0.452 26 Y N 0.521 120.855 120.300 0.056 0.000 2.314 26 Y HA 0.057 4.607 4.550 0.000 0.000 0.293 26 Y C 2.410 178.329 175.900 0.032 0.000 1.129 26 Y CA 0.206 58.337 58.100 0.051 0.000 1.201 26 Y CB -1.235 37.262 38.460 0.061 0.000 0.999 26 Y HN -0.003 nan 8.280 nan 0.000 0.541 27 A N 0.139 123.057 122.820 0.164 0.000 1.930 27 A HA -0.110 4.210 4.320 0.000 0.000 0.217 27 A C 2.356 179.973 177.584 0.055 0.000 1.175 27 A CA 1.209 53.298 52.037 0.086 0.000 0.627 27 A CB -1.062 17.965 19.000 0.045 0.000 0.815 27 A HN 0.428 nan 8.150 nan 0.000 0.443 28 L N -0.812 120.441 121.223 0.050 0.000 2.083 28 L HA -0.198 4.142 4.340 0.000 0.000 0.209 28 L C 2.653 179.522 176.870 -0.001 0.000 1.083 28 L CA 1.722 56.571 54.840 0.015 0.000 0.752 28 L CB -0.380 41.690 42.059 0.018 0.000 0.899 28 L HN 0.507 nan 8.230 nan 0.000 0.433 29 E N -0.227 120.001 120.200 0.046 0.000 2.110 29 E HA -0.232 4.118 4.350 0.000 0.000 0.193 29 E C 2.275 178.871 176.600 -0.007 0.000 0.988 29 E CA 1.653 58.062 56.400 0.014 0.000 0.804 29 E CB -0.156 29.605 29.700 0.102 0.000 0.745 29 E HN 0.266 nan 8.360 nan 0.000 0.458 30 S N -0.583 115.160 115.700 0.072 0.000 2.356 30 S HA -0.102 4.368 4.470 0.000 0.000 0.223 30 S C 1.903 176.528 174.600 0.041 0.000 1.032 30 S CA 1.297 59.565 58.200 0.113 0.000 1.005 30 S CB -0.353 62.895 63.200 0.080 0.000 0.867 30 S HN 0.359 nan 8.310 nan 0.000 0.449 31 I N 2.692 123.250 120.570 -0.019 0.000 2.264 31 I HA -0.123 4.047 4.170 0.000 0.000 0.248 31 I C 2.671 178.727 176.117 -0.101 0.000 1.111 31 I CA 1.733 63.000 61.300 -0.055 0.000 1.382 31 I CB -1.940 36.019 38.000 -0.067 0.000 1.060 31 I HN 0.556 nan 8.210 nan 0.000 0.418 32 S N 0.115 115.701 115.700 -0.190 0.000 2.500 32 S HA -0.174 4.296 4.470 0.000 0.000 0.239 32 S C 1.526 175.916 174.600 -0.350 0.000 0.989 32 S CA 0.927 58.956 58.200 -0.285 0.000 0.951 32 S CB -0.634 62.348 63.200 -0.363 0.000 0.759 32 S HN 0.513 nan 8.310 nan 0.000 0.523 33 H N 0.608 119.666 119.070 -0.019 0.000 2.586 33 H HA 0.567 5.123 4.556 0.000 0.000 0.273 33 H C 0.902 176.217 175.328 -0.022 0.000 0.997 33 H CA 0.228 56.264 56.048 -0.019 0.000 1.177 33 H CB -0.083 29.669 29.762 -0.016 0.000 1.471 33 H HN 0.556 nan 8.280 nan 0.000 0.538 34 A N 0.857 123.700 122.820 0.038 0.000 2.302 34 A HA 0.515 4.835 4.320 0.000 0.000 0.285 34 A C 1.021 178.602 177.584 -0.004 0.000 1.105 34 A CA 0.053 52.099 52.037 0.014 0.000 0.816 34 A CB 0.176 19.167 19.000 -0.015 0.000 1.067 34 A HN 0.312 nan 8.150 nan 0.000 0.489 35 G N 0.747 109.544 108.800 -0.004 0.000 2.368 35 G HA2 0.374 4.334 3.960 0.000 0.000 0.233 35 G HA3 0.374 4.334 3.960 0.000 0.000 0.233 35 G C 0.253 175.136 174.900 -0.028 0.000 1.267 35 G CA 0.287 45.379 45.100 -0.012 0.000 0.873 35 G HN 0.763 nan 8.290 nan 0.000 0.539 36 T N 1.030 115.565 114.554 -0.031 0.000 2.901 36 T HA 0.496 4.846 4.350 0.000 0.000 0.301 36 T C 0.529 175.195 174.700 -0.056 0.000 1.012 36 T CA 0.620 62.691 62.100 -0.047 0.000 1.135 36 T CB 1.271 70.114 68.868 -0.043 0.000 0.936 36 T HN 0.922 nan 8.240 nan 0.000 0.539 37 A N 3.658 126.433 122.820 -0.075 0.000 2.356 37 A HA 0.800 5.120 4.320 0.000 0.000 0.310 37 A C -0.652 176.865 177.584 -0.112 0.000 1.075 37 A CA -0.748 51.235 52.037 -0.090 0.000 0.746 37 A CB 0.835 19.786 19.000 -0.081 0.000 1.221 37 A HN 0.828 nan 8.150 nan 0.000 0.443 38 I N 1.408 121.900 120.570 -0.131 0.000 2.569 38 I HA 0.636 4.806 4.170 0.000 0.000 0.296 38 I C 0.459 176.479 176.117 -0.162 0.000 1.028 38 I CA -0.698 60.518 61.300 -0.141 0.000 1.082 38 I CB 2.659 40.591 38.000 -0.113 0.000 1.264 38 I HN 0.747 nan 8.210 nan 0.000 0.429 39 G N 6.266 114.979 108.800 -0.146 0.000 2.666 39 G HA2 0.783 4.743 3.960 0.000 0.000 0.303 39 G HA3 0.783 4.743 3.960 0.000 0.000 0.303 39 G C -1.183 173.656 174.900 -0.102 0.000 1.412 39 G CA -0.303 44.723 45.100 -0.122 0.000 0.979 39 G HN 0.440 nan 8.290 nan 0.000 0.507 40 I N 2.849 123.372 120.570 -0.077 0.000 2.478 40 I HA 0.350 4.521 4.170 0.000 0.000 0.287 40 I C -0.205 175.920 176.117 0.014 0.000 1.042 40 I CA -0.681 60.601 61.300 -0.030 0.000 1.067 40 I CB 2.397 40.414 38.000 0.028 0.000 1.233 40 I HN 0.269 nan 8.210 nan 0.000 0.431 41 M N 6.148 125.774 119.600 0.044 0.000 2.180 41 M HA 0.710 5.190 4.480 0.000 0.000 0.350 41 M C -0.780 175.613 176.300 0.154 0.000 1.125 41 M CA -0.117 55.227 55.300 0.073 0.000 1.031 41 M CB 1.416 34.060 32.600 0.074 0.000 1.623 41 M HN 0.765 nan 8.290 nan 0.000 0.451 42 A N 3.047 125.888 122.820 0.036 0.000 2.312 42 A HA 0.634 4.954 4.320 0.000 0.000 0.310 42 A C 0.812 178.384 177.584 -0.019 0.000 1.139 42 A CA -0.018 52.033 52.037 0.022 0.000 0.886 42 A CB 0.697 19.681 19.000 -0.027 0.000 1.350 42 A HN 0.935 nan 8.150 nan 0.000 0.479 43 S N -0.149 115.553 115.700 0.004 0.000 2.383 43 S HA -0.126 4.344 4.470 0.000 0.000 0.227 43 S C 0.620 175.247 174.600 0.045 0.000 1.026 43 S CA 1.539 59.771 58.200 0.054 0.000 0.981 43 S CB -0.323 62.906 63.200 0.049 0.000 0.818 43 S HN 0.781 nan 8.310 nan 0.000 0.472 44 D N 0.405 120.766 120.400 -0.066 0.000 2.501 44 D HA 0.482 5.122 4.640 0.000 0.000 0.226 44 D C 0.672 176.735 176.300 -0.394 0.000 1.198 44 D CA 0.166 54.120 54.000 -0.077 0.000 0.830 44 D CB 0.196 40.997 40.800 0.002 0.000 1.014 44 D HN 0.570 nan 8.370 nan 0.000 0.496 45 G N -0.409 107.859 108.800 -0.887 0.000 2.324 45 G HA2 0.376 4.336 3.960 0.000 0.000 0.293 45 G HA3 0.376 4.336 3.960 0.000 0.000 0.293 45 G C -1.958 172.598 174.900 -0.574 0.000 1.297 45 G CA -0.982 43.526 45.100 -0.985 0.000 0.853 45 G HN 0.105 nan 8.290 nan 0.000 0.535 46 I N -0.384 120.030 120.570 -0.261 0.000 2.730 46 I HA 0.594 4.765 4.170 0.000 0.000 0.298 46 I C -0.486 175.591 176.117 -0.065 0.000 1.089 46 I CA -1.257 59.991 61.300 -0.086 0.000 1.041 46 I CB 2.461 40.482 38.000 0.035 0.000 1.235 46 I HN 0.334 nan 8.210 nan 0.000 0.423 47 V N 6.099 125.961 119.914 -0.087 0.000 2.555 47 V HA 0.525 4.645 4.120 0.000 0.000 0.302 47 V C -0.395 175.531 176.094 -0.280 0.000 1.038 47 V CA -0.560 61.629 62.300 -0.186 0.000 0.887 47 V CB 2.100 33.838 31.823 -0.142 0.000 0.991 47 V HN 0.442 nan 8.190 nan 0.000 0.434 48 L N 4.023 124.978 121.223 -0.447 0.000 2.381 48 L HA 0.911 5.251 4.340 0.000 0.000 0.274 48 L C -0.149 176.276 176.870 -0.742 0.000 0.988 48 L CA -0.456 54.127 54.840 -0.428 0.000 0.824 48 L CB 1.931 43.826 42.059 -0.273 0.000 1.263 48 L HN 0.790 nan 8.230 nan 0.000 0.410 49 A N 3.013 125.480 122.820 -0.589 0.000 2.449 49 A HA 0.983 5.303 4.320 0.000 0.000 0.302 49 A C -1.212 176.235 177.584 -0.228 0.000 1.048 49 A CA -0.369 51.325 52.037 -0.572 0.000 0.708 49 A CB 2.048 20.725 19.000 -0.538 0.000 1.274 49 A HN 0.764 nan 8.150 nan 0.000 0.410 50 A N 0.954 123.704 122.820 -0.118 0.000 2.549 50 A HA 0.730 5.050 4.320 0.000 0.000 0.297 50 A C -0.880 176.693 177.584 -0.018 0.000 1.061 50 A CA -0.406 51.592 52.037 -0.066 0.000 0.690 50 A CB 1.213 20.168 19.000 -0.075 0.000 1.287 50 A HN 0.855 nan 8.150 nan 0.000 0.402 51 E N 1.168 121.358 120.200 -0.017 0.000 2.146 51 E HA 0.359 4.709 4.350 0.000 0.000 0.282 51 E C -0.433 176.159 176.600 -0.014 0.000 0.989 51 E CA -0.573 55.823 56.400 -0.006 0.000 0.799 51 E CB 0.607 30.305 29.700 -0.004 0.000 1.088 51 E HN 0.530 nan 8.360 nan 0.000 0.397 52 R N 3.713 124.203 120.500 -0.016 0.000 2.343 52 R HA 0.052 4.392 4.340 0.000 0.000 0.326 52 R C 0.145 176.435 176.300 -0.017 0.000 1.055 52 R CA 0.037 56.125 56.100 -0.021 0.000 0.961 52 R CB 0.469 30.750 30.300 -0.032 0.000 0.978 52 R HN 0.308 nan 8.270 nan 0.000 0.443 53 K N 3.384 123.777 120.400 -0.010 0.000 2.379 53 K HA 0.071 4.391 4.320 0.000 0.000 0.284 53 K C -0.537 176.057 176.600 -0.009 0.000 1.044 53 K CA -0.179 56.105 56.287 -0.006 0.000 0.974 53 K CB 0.565 33.066 32.500 0.002 0.000 0.962 53 K HN 0.325 nan 8.250 nan 0.000 0.474 54 V N 2.096 122.004 119.914 -0.011 0.000 3.619 54 V HA -0.273 3.847 4.120 0.000 0.000 0.515 54 V C -0.263 175.819 176.094 -0.019 0.000 0.682 54 V CA 1.232 63.524 62.300 -0.013 0.000 2.068 54 V CB -1.495 30.322 31.823 -0.010 0.000 2.485 54 V HN 1.131 nan 8.190 nan 0.000 0.512 55 T N 1.539 116.079 114.554 -0.024 0.000 2.816 55 T HA 0.875 5.225 4.350 0.000 0.000 0.299 55 T C -0.586 174.097 174.700 -0.027 0.000 1.230 55 T CA -0.145 61.936 62.100 -0.032 0.000 1.007 55 T CB 2.244 71.082 68.868 -0.050 0.000 1.289 55 T HN 1.699 nan 8.240 nan 0.000 0.508 56 S N -1.309 114.374 115.700 -0.029 0.000 2.638 56 S HA 0.543 5.013 4.470 0.000 0.000 0.274 56 S C 1.031 175.616 174.600 -0.025 0.000 1.157 56 S CA -0.206 57.981 58.200 -0.022 0.000 0.826 56 S CB 1.353 64.544 63.200 -0.015 0.000 1.139 56 S HN 0.797 nan 8.310 nan 0.000 0.474 57 T N 2.537 117.081 114.554 -0.017 0.000 2.746 57 T HA -0.051 4.299 4.350 0.000 0.000 0.267 57 T C 1.406 176.100 174.700 -0.010 0.000 1.039 57 T CA 1.315 63.408 62.100 -0.012 0.000 1.142 57 T CB -0.270 68.595 68.868 -0.004 0.000 0.866 57 T HN 0.392 nan 8.240 nan 0.000 0.444 58 L N 0.259 121.477 121.223 -0.008 0.000 2.478 58 L HA 0.321 4.661 4.340 0.000 0.000 0.223 58 L C 0.668 177.534 176.870 -0.007 0.000 1.140 58 L CA 0.064 54.901 54.840 -0.004 0.000 0.842 58 L CB -1.488 40.570 42.059 -0.002 0.000 0.953 58 L HN 0.265 nan 8.230 nan 0.000 0.452 59 L N 0.790 122.005 121.223 -0.014 0.000 2.499 59 L HA 0.055 4.395 4.340 0.000 0.000 0.273 59 L C 0.552 177.413 176.870 -0.015 0.000 1.195 59 L CA 0.166 54.997 54.840 -0.015 0.000 0.882 59 L CB 0.262 42.306 42.059 -0.024 0.000 1.133 59 L HN 0.072 nan 8.230 nan 0.000 0.483 60 E N 3.406 123.601 120.200 -0.007 0.000 2.070 60 E HA 0.049 4.400 4.350 0.000 0.000 0.282 60 E C 0.425 177.021 176.600 -0.007 0.000 1.104 60 E CA 0.486 56.885 56.400 -0.002 0.000 0.876 60 E CB 0.744 30.447 29.700 0.006 0.000 1.055 60 E HN 0.692 nan 8.360 nan 0.000 0.401 61 Q N 3.022 122.814 119.800 -0.014 0.000 2.331 61 Q HA -0.071 4.269 4.340 0.000 0.000 0.203 61 Q C -0.024 175.979 176.000 0.005 0.000 0.944 61 Q CA 0.678 56.468 55.803 -0.021 0.000 0.892 61 Q CB 0.378 29.081 28.738 -0.059 0.000 0.983 61 Q HN 0.570 nan 8.270 nan 0.000 0.482 62 D N 0.787 121.199 120.400 0.020 0.000 2.370 62 D HA 0.002 4.642 4.640 0.000 0.000 0.256 62 D C -0.109 176.205 176.300 0.023 0.000 1.197 62 D CA 0.281 54.300 54.000 0.032 0.000 0.922 62 D CB -0.137 40.685 40.800 0.037 0.000 0.911 62 D HN 0.069 nan 8.370 nan 0.000 0.517 63 S N -0.753 114.947 115.700 -0.001 0.000 3.563 63 S HA -0.215 4.255 4.470 0.000 0.000 0.852 63 S C -0.331 174.246 174.600 -0.039 0.000 1.269 63 S CA 0.646 58.839 58.200 -0.012 0.000 0.817 63 S CB -0.085 63.105 63.200 -0.015 0.000 0.476 63 S HN 0.264 nan 8.310 nan 0.000 0.318 64 T N 3.087 117.605 114.554 -0.061 0.000 4.111 64 T HA 0.411 4.761 4.350 0.000 0.000 0.346 64 T C 0.129 174.738 174.700 -0.152 0.000 0.893 64 T CA -0.037 61.964 62.100 -0.165 0.000 1.011 64 T CB 1.082 69.801 68.868 -0.249 0.000 1.094 64 T HN 0.760 nan 8.240 nan 0.000 0.467 65 E N 1.324 121.448 120.200 -0.127 0.000 2.641 65 E HA 0.321 4.671 4.350 0.000 0.000 0.224 65 E C 0.844 177.461 176.600 0.029 0.000 0.951 65 E CA -0.438 55.967 56.400 0.008 0.000 1.102 65 E CB 0.532 30.247 29.700 0.024 0.000 1.091 65 E HN 0.385 nan 8.360 nan 0.000 0.507 66 K N -0.106 120.219 120.400 -0.126 0.000 2.585 66 K HA 0.238 4.558 4.320 0.000 0.000 0.210 66 K C -0.447 176.100 176.600 -0.090 0.000 1.504 66 K CA -0.261 56.006 56.287 -0.034 0.000 1.029 66 K CB 1.061 33.538 32.500 -0.038 0.000 1.332 66 K HN -0.065 nan 8.250 nan 0.000 0.569 67 L N 1.923 122.960 121.223 -0.310 0.000 2.298 67 L HA 0.396 4.736 4.340 0.000 0.000 0.284 67 L C -1.228 175.390 176.870 -0.420 0.000 1.013 67 L CA -0.468 54.226 54.840 -0.243 0.000 0.824 67 L CB 0.591 42.541 42.059 -0.182 0.000 1.221 67 L HN 0.002 nan 8.230 nan 0.000 0.418 68 Y N 1.922 122.206 120.300 -0.028 0.000 2.462 68 Y HA 0.468 5.018 4.550 0.000 0.000 0.346 68 Y C 0.149 176.024 175.900 -0.042 0.000 0.976 68 Y CA -0.896 57.188 58.100 -0.028 0.000 1.044 68 Y CB 1.989 40.433 38.460 -0.026 0.000 1.230 68 Y HN 0.364 nan 8.280 nan 0.000 0.455 69 K N 2.982 123.459 120.400 0.129 0.000 2.248 69 K HA 0.383 4.703 4.320 0.000 0.000 0.281 69 K C -0.106 176.527 176.600 0.055 0.000 1.054 69 K CA -0.090 56.234 56.287 0.061 0.000 0.903 69 K CB 0.467 32.990 32.500 0.038 0.000 1.077 69 K HN 0.848 nan 8.250 nan 0.000 0.474 70 L N 2.636 123.874 121.223 0.025 0.000 2.357 70 L HA 0.207 4.547 4.340 0.000 0.000 0.211 70 L C 0.949 177.822 176.870 0.005 0.000 1.075 70 L CA 0.206 55.046 54.840 0.000 0.000 0.830 70 L CB 0.058 42.104 42.059 -0.021 0.000 0.996 70 L HN 0.734 nan 8.230 nan 0.000 0.467 71 N N -1.666 117.043 118.700 0.014 0.000 3.316 71 N HA 0.100 4.840 4.740 0.000 0.000 0.300 71 N C -0.657 174.867 175.510 0.023 0.000 1.567 71 N CA -0.599 52.460 53.050 0.015 0.000 0.821 71 N CB 1.726 40.217 38.487 0.007 0.000 1.748 71 N HN -0.221 nan 8.380 nan 0.000 0.603 72 D N 0.138 120.555 120.400 0.029 0.000 2.349 72 D HA 0.094 4.734 4.640 0.000 0.000 0.215 72 D C 0.162 176.487 176.300 0.041 0.000 1.016 72 D CA 1.003 55.022 54.000 0.032 0.000 0.870 72 D CB 0.391 41.217 40.800 0.042 0.000 0.917 72 D HN 0.348 nan 8.370 nan 0.000 0.524 73 K N -0.383 120.050 120.400 0.054 0.000 2.438 73 K HA 0.305 4.625 4.320 0.000 0.000 0.206 73 K C 0.244 176.902 176.600 0.097 0.000 1.081 73 K CA 0.084 56.425 56.287 0.089 0.000 1.053 73 K CB 2.000 34.569 32.500 0.115 0.000 0.908 73 K HN -0.014 nan 8.250 nan 0.000 0.556 74 I N 0.780 121.389 120.570 0.065 0.000 2.619 74 I HA 0.495 4.665 4.170 0.000 0.000 0.292 74 I C -1.119 175.031 176.117 0.055 0.000 1.100 74 I CA -1.053 60.291 61.300 0.073 0.000 1.043 74 I CB 2.241 40.272 38.000 0.051 0.000 1.239 74 I HN -0.113 nan 8.210 nan 0.000 0.420 75 A N 4.649 127.508 122.820 0.065 0.000 2.566 75 A HA 0.947 5.267 4.320 0.000 0.000 0.292 75 A C -1.155 176.438 177.584 0.016 0.000 1.112 75 A CA -0.658 51.399 52.037 0.032 0.000 0.707 75 A CB 2.123 21.131 19.000 0.013 0.000 1.302 75 A HN 0.682 nan 8.150 nan 0.000 0.409 76 V N -2.518 117.382 119.914 -0.024 0.000 3.040 76 V HA 0.979 5.099 4.120 0.000 0.000 0.312 76 V C -0.087 176.009 176.094 0.003 0.000 1.115 76 V CA -0.438 61.804 62.300 -0.097 0.000 0.998 76 V CB 1.325 32.934 31.823 -0.355 0.000 1.042 76 V HN 2.098 nan 8.190 nan 0.000 0.433 77 A N 2.360 125.182 122.820 0.002 0.000 2.318 77 A HA 0.881 5.201 4.320 0.000 0.000 0.324 77 A C -0.617 177.036 177.584 0.114 0.000 1.170 77 A CA -0.697 51.354 52.037 0.024 0.000 0.810 77 A CB 1.559 20.528 19.000 -0.052 0.000 1.198 77 A HN 1.251 nan 8.150 nan 0.000 0.484 78 V N 1.149 121.144 119.914 0.135 0.000 2.547 78 V HA 0.744 4.864 4.120 0.000 0.000 0.299 78 V C 0.346 176.428 176.094 -0.020 0.000 1.040 78 V CA -0.018 62.337 62.300 0.092 0.000 0.913 78 V CB 1.636 33.573 31.823 0.190 0.000 0.992 78 V HN 1.272 nan 8.190 nan 0.000 0.449 79 A N 3.180 125.935 122.820 -0.108 0.000 2.522 79 A HA 0.920 5.240 4.320 0.000 0.000 0.285 79 A C 0.104 177.614 177.584 -0.122 0.000 1.198 79 A CA 0.280 52.261 52.037 -0.094 0.000 0.742 79 A CB 0.978 19.921 19.000 -0.095 0.000 1.176 79 A HN 1.686 nan 8.150 nan 0.000 0.444 80 G N 0.714 109.466 108.800 -0.080 0.000 2.334 80 G HA2 0.333 4.293 3.960 0.000 0.000 0.249 80 G HA3 0.333 4.293 3.960 0.000 0.000 0.249 80 G C -1.396 173.479 174.900 -0.041 0.000 1.327 80 G CA -0.976 44.082 45.100 -0.071 0.000 0.979 80 G HN 0.753 nan 8.290 nan 0.000 0.471 81 L N 2.369 123.570 121.223 -0.035 0.000 2.530 81 L HA 0.249 4.589 4.340 0.000 0.000 0.273 81 L C 2.167 179.033 176.870 -0.007 0.000 1.141 81 L CA 0.832 55.667 54.840 -0.009 0.000 0.905 81 L CB -0.359 41.702 42.059 0.004 0.000 1.202 81 L HN 0.768 nan 8.230 nan 0.000 0.473 82 T N 2.843 117.408 114.554 0.018 0.000 2.635 82 T HA -0.232 4.118 4.350 0.000 0.000 0.267 82 T C 1.901 176.613 174.700 0.020 0.000 1.040 82 T CA 1.903 64.028 62.100 0.042 0.000 1.156 82 T CB 0.154 69.069 68.868 0.077 0.000 0.863 82 T HN 0.755 nan 8.240 nan 0.000 0.430 83 A N 1.869 124.704 122.820 0.025 0.000 1.908 83 A HA -0.198 4.122 4.320 0.000 0.000 0.218 83 A C 2.106 179.711 177.584 0.035 0.000 1.181 83 A CA 2.105 54.157 52.037 0.026 0.000 0.627 83 A CB -0.823 18.195 19.000 0.031 0.000 0.818 83 A HN 0.395 nan 8.150 nan 0.000 0.445 84 D N -0.070 120.364 120.400 0.056 0.000 2.097 84 D HA -0.041 4.599 4.640 0.000 0.000 0.195 84 D C 2.259 178.577 176.300 0.030 0.000 0.989 84 D CA 1.623 55.707 54.000 0.141 0.000 0.827 84 D CB -0.468 40.440 40.800 0.180 0.000 0.966 84 D HN 0.425 nan 8.370 nan 0.000 0.456 85 A N 1.048 123.844 122.820 -0.042 0.000 1.908 85 A HA -0.242 4.078 4.320 0.000 0.000 0.218 85 A C 2.031 179.579 177.584 -0.060 0.000 1.181 85 A CA 1.597 53.606 52.037 -0.047 0.000 0.627 85 A CB -0.551 18.419 19.000 -0.050 0.000 0.818 85 A HN 0.204 nan 8.150 nan 0.000 0.445 86 E N -0.438 119.686 120.200 -0.127 0.000 2.110 86 E HA -0.163 4.187 4.350 0.000 0.000 0.193 86 E C 1.932 178.468 176.600 -0.107 0.000 0.988 86 E CA 1.054 57.346 56.400 -0.180 0.000 0.804 86 E CB -0.268 29.358 29.700 -0.123 0.000 0.745 86 E HN 0.555 nan 8.360 nan 0.000 0.458 87 I N 1.115 121.654 120.570 -0.053 0.000 2.179 87 I HA -0.258 3.912 4.170 0.000 0.000 0.242 87 I C 2.461 178.506 176.117 -0.120 0.000 1.088 87 I CA 1.262 62.540 61.300 -0.036 0.000 1.357 87 I CB -0.958 37.085 38.000 0.072 0.000 1.051 87 I HN 0.152 nan 8.210 nan 0.000 0.409 88 L N -0.050 121.051 121.223 -0.204 0.000 2.109 88 L HA -0.157 4.183 4.340 0.000 0.000 0.207 88 L C 2.584 179.370 176.870 -0.139 0.000 1.086 88 L CA 1.068 55.779 54.840 -0.216 0.000 0.760 88 L CB -0.374 41.586 42.059 -0.165 0.000 0.910 88 L HN 0.121 nan 8.230 nan 0.000 0.437 89 I N 0.272 120.759 120.570 -0.138 0.000 2.226 89 I HA -0.329 3.841 4.170 0.000 0.000 0.245 89 I C 2.345 178.380 176.117 -0.135 0.000 1.100 89 I CA 1.642 62.818 61.300 -0.206 0.000 1.374 89 I CB -0.324 37.493 38.000 -0.304 0.000 1.057 89 I HN 0.368 nan 8.210 nan 0.000 0.413 90 N N 0.423 119.060 118.700 -0.105 0.000 2.120 90 N HA -0.222 4.518 4.740 0.000 0.000 0.188 90 N C 1.907 177.397 175.510 -0.034 0.000 1.024 90 N CA 2.254 55.270 53.050 -0.057 0.000 0.852 90 N CB -0.187 38.277 38.487 -0.038 0.000 1.003 90 N HN 0.413 nan 8.380 nan 0.000 0.424 91 T N -2.635 111.894 114.554 -0.042 0.000 2.867 91 T HA 0.077 4.427 4.350 0.000 0.000 0.268 91 T C 1.881 176.581 174.700 0.000 0.000 1.057 91 T CA 1.098 63.188 62.100 -0.017 0.000 1.136 91 T CB -0.603 68.247 68.868 -0.029 0.000 0.874 91 T HN 0.240 nan 8.240 nan 0.000 0.466 92 A N 1.935 124.734 122.820 -0.036 0.000 1.898 92 A HA 0.022 4.342 4.320 0.000 0.000 0.216 92 A C 2.601 180.192 177.584 0.012 0.000 1.181 92 A CA 1.320 53.348 52.037 -0.015 0.000 0.620 92 A CB -0.644 18.301 19.000 -0.090 0.000 0.819 92 A HN 0.571 nan 8.150 nan 0.000 0.442 93 R N -0.574 119.919 120.500 -0.012 0.000 2.081 93 R HA -0.044 4.296 4.340 0.000 0.000 0.235 93 R C 1.966 178.279 176.300 0.022 0.000 1.131 93 R CA 1.594 57.693 56.100 -0.001 0.000 0.960 93 R CB -0.465 29.831 30.300 -0.006 0.000 0.856 93 R HN 0.571 nan 8.270 nan 0.000 0.436 94 I N -0.540 120.052 120.570 0.037 0.000 2.252 94 I HA -0.274 3.896 4.170 0.000 0.000 0.245 94 I C 2.478 178.653 176.117 0.096 0.000 1.102 94 I CA 1.330 62.663 61.300 0.055 0.000 1.385 94 I CB -0.326 37.705 38.000 0.052 0.000 1.064 94 I HN 0.214 nan 8.210 nan 0.000 0.414 95 H N 1.400 120.474 119.070 0.007 0.000 2.387 95 H HA -0.136 4.420 4.556 0.000 0.000 0.299 95 H C 2.102 177.462 175.328 0.053 0.000 1.099 95 H CA 1.680 57.743 56.048 0.024 0.000 1.315 95 H CB -0.078 29.681 29.762 -0.005 0.000 1.380 95 H HN 0.296 nan 8.280 nan 0.000 0.513 96 A N 0.344 123.119 122.820 -0.075 0.000 1.933 96 A HA -0.163 4.157 4.320 0.000 0.000 0.218 96 A C 2.256 179.829 177.584 -0.018 0.000 1.175 96 A CA 1.589 53.556 52.037 -0.116 0.000 0.628 96 A CB -0.270 18.690 19.000 -0.066 0.000 0.814 96 A HN 0.476 nan 8.150 nan 0.000 0.444 97 Q N -0.018 119.788 119.800 0.010 0.000 2.172 97 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 97 Q C 1.598 177.617 176.000 0.031 0.000 0.964 97 Q CA 1.008 56.827 55.803 0.028 0.000 0.855 97 Q CB -0.481 28.272 28.738 0.024 0.000 0.918 97 Q HN 0.646 nan 8.270 nan 0.000 0.444 98 N N 0.198 118.919 118.700 0.036 0.000 2.142 98 N HA -0.157 4.583 4.740 0.000 0.000 0.186 98 N C 1.664 177.180 175.510 0.010 0.000 1.023 98 N CA 0.894 53.961 53.050 0.029 0.000 0.852 98 N CB -0.466 38.069 38.487 0.080 0.000 0.998 98 N HN 0.300 nan 8.380 nan 0.000 0.424 99 Y N 1.292 121.539 120.300 -0.087 0.000 2.145 99 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 99 Y C 2.289 178.212 175.900 0.038 0.000 1.145 99 Y CA 1.141 59.232 58.100 -0.015 0.000 1.148 99 Y CB -0.415 37.981 38.460 -0.107 0.000 0.981 99 Y HN -0.018 nan 8.280 nan 0.000 0.507 100 L N 1.197 122.539 121.223 0.199 0.000 2.042 100 L HA -0.209 4.131 4.340 0.000 0.000 0.210 100 L C 2.316 179.193 176.870 0.013 0.000 1.076 100 L CA 2.166 57.084 54.840 0.129 0.000 0.749 100 L CB -0.914 41.204 42.059 0.098 0.000 0.893 100 L HN 0.255 nan 8.230 nan 0.000 0.432 101 K N -1.800 118.583 120.400 -0.029 0.000 2.155 101 K HA -0.112 4.208 4.320 0.000 0.000 0.203 101 K C 1.734 178.241 176.600 -0.155 0.000 1.052 101 K CA 1.568 57.813 56.287 -0.069 0.000 0.948 101 K CB -0.013 32.453 32.500 -0.055 0.000 0.728 101 K HN 0.396 nan 8.250 nan 0.000 0.448 102 T N -0.496 113.890 114.554 -0.280 0.000 2.851 102 T HA -0.049 4.301 4.350 0.000 0.000 0.262 102 T C 0.801 175.111 174.700 -0.649 0.000 1.043 102 T CA 1.071 62.845 62.100 -0.543 0.000 1.140 102 T CB -0.107 68.238 68.868 -0.872 0.000 0.872 102 T HN 0.249 nan 8.240 nan 0.000 0.446 103 Y N 0.429 120.563 120.300 -0.277 0.000 2.445 103 Y HA 0.400 4.950 4.550 0.000 0.000 0.247 103 Y C 0.978 176.807 175.900 -0.118 0.000 1.129 103 Y CA -1.015 56.942 58.100 -0.238 0.000 1.251 103 Y CB 0.020 38.230 38.460 -0.416 0.000 1.176 103 Y HN 0.026 nan 8.280 nan 0.000 0.522 104 N N 1.812 120.532 118.700 0.033 0.000 2.735 104 N HA -0.214 4.526 4.740 0.000 0.000 0.248 104 N C -0.864 174.696 175.510 0.083 0.000 1.083 104 N CA 1.199 54.276 53.050 0.045 0.000 0.703 104 N CB -1.067 37.434 38.487 0.023 0.000 1.005 104 N HN 0.570 nan 8.380 nan 0.000 0.550 105 E N -0.371 119.913 120.200 0.140 0.000 2.366 105 E HA 0.240 4.590 4.350 0.000 0.000 0.278 105 E C -1.146 175.599 176.600 0.241 0.000 0.923 105 E CA -0.825 55.673 56.400 0.164 0.000 0.761 105 E CB 1.436 31.236 29.700 0.166 0.000 1.231 105 E HN 0.004 nan 8.360 nan 0.000 0.443 106 D N 1.586 122.074 120.400 0.147 0.000 2.382 106 D HA 0.090 4.730 4.640 0.000 0.000 0.240 106 D C 0.024 176.337 176.300 0.022 0.000 1.146 106 D CA 0.140 54.198 54.000 0.097 0.000 0.897 106 D CB 0.885 41.712 40.800 0.046 0.000 1.197 106 D HN 0.355 nan 8.370 nan 0.000 0.432 107 I N 2.120 122.588 120.570 -0.169 0.000 2.556 107 I HA 0.079 4.249 4.170 0.000 0.000 0.284 107 I C -2.163 173.677 176.117 -0.463 0.000 1.114 107 I CA -1.569 59.304 61.300 -0.712 0.000 1.418 107 I CB 0.825 38.370 38.000 -0.757 0.000 1.394 107 I HN 0.015 nan 8.210 nan 0.000 0.552 108 P HA -0.024 nan 4.420 nan 0.000 0.265 108 P C 0.896 178.055 177.300 -0.235 0.000 1.193 108 P CA -0.230 62.713 63.100 -0.262 0.000 0.765 108 P CB 0.775 32.342 31.700 -0.221 0.000 0.823 109 V N 3.181 123.021 119.914 -0.124 0.000 2.278 109 V HA -0.296 3.824 4.120 0.000 0.000 0.251 109 V C 2.163 178.089 176.094 -0.281 0.000 1.062 109 V CA 2.232 64.466 62.300 -0.111 0.000 1.038 109 V CB -0.994 30.876 31.823 0.079 0.000 0.646 109 V HN 0.717 nan 8.190 nan 0.000 0.447 110 E N -0.299 119.744 120.200 -0.261 0.000 2.110 110 E HA -0.229 4.121 4.350 0.000 0.000 0.193 110 E C 2.152 178.489 176.600 -0.437 0.000 0.988 110 E CA 1.444 57.542 56.400 -0.502 0.000 0.804 110 E CB -0.119 29.436 29.700 -0.241 0.000 0.745 110 E HN 0.555 nan 8.360 nan 0.000 0.458 111 I N 1.293 121.695 120.570 -0.281 0.000 2.163 111 I HA -0.294 3.876 4.170 0.000 0.000 0.243 111 I C 2.506 178.500 176.117 -0.206 0.000 1.085 111 I CA 1.020 62.194 61.300 -0.210 0.000 1.347 111 I CB -0.371 37.502 38.000 -0.212 0.000 1.044 111 I HN 0.236 nan 8.210 nan 0.000 0.408 112 L N -0.410 120.654 121.223 -0.264 0.000 2.046 112 L HA -0.208 4.132 4.340 0.000 0.000 0.208 112 L C 2.483 179.137 176.870 -0.361 0.000 1.077 112 L CA 1.283 56.012 54.840 -0.184 0.000 0.747 112 L CB -0.147 41.785 42.059 -0.211 0.000 0.896 112 L HN 0.014 nan 8.230 nan 0.000 0.432 113 V N 0.130 119.642 119.914 -0.670 0.000 2.343 113 V HA -0.287 3.833 4.120 0.000 0.000 0.247 113 V C 2.746 178.310 176.094 -0.883 0.000 1.051 113 V CA 2.114 63.780 62.300 -1.056 0.000 1.036 113 V CB -0.744 30.194 31.823 -1.475 0.000 0.654 113 V HN 0.506 nan 8.190 nan 0.000 0.451 114 R N 0.001 120.001 120.500 -0.834 0.000 2.081 114 R HA -0.208 4.132 4.340 0.000 0.000 0.235 114 R C 2.466 178.593 176.300 -0.289 0.000 1.131 114 R CA 1.767 57.496 56.100 -0.619 0.000 0.960 114 R CB -0.198 29.890 30.300 -0.353 0.000 0.856 114 R HN 0.337 nan 8.270 nan 0.000 0.436 115 R N 0.967 121.320 120.500 -0.245 0.000 2.073 115 R HA -0.046 4.294 4.340 0.000 0.000 0.234 115 R C 2.190 178.384 176.300 -0.176 0.000 1.134 115 R CA 1.456 57.423 56.100 -0.222 0.000 0.952 115 R CB -0.909 29.154 30.300 -0.397 0.000 0.850 115 R HN 0.306 nan 8.270 nan 0.000 0.433 116 L N -0.095 121.026 121.223 -0.170 0.000 2.046 116 L HA -0.153 4.187 4.340 0.000 0.000 0.208 116 L C 2.077 178.934 176.870 -0.021 0.000 1.077 116 L CA 1.802 56.592 54.840 -0.084 0.000 0.747 116 L CB -0.312 41.726 42.059 -0.034 0.000 0.896 116 L HN 0.280 nan 8.230 nan 0.000 0.432 117 S N -0.474 115.197 115.700 -0.048 0.000 2.399 117 S HA -0.182 4.288 4.470 0.000 0.000 0.231 117 S C 1.413 176.056 174.600 0.072 0.000 1.022 117 S CA 1.240 59.473 58.200 0.056 0.000 0.983 117 S CB -0.251 63.000 63.200 0.085 0.000 0.803 117 S HN 0.452 nan 8.310 nan 0.000 0.480 118 D N 1.404 121.820 120.400 0.027 0.000 2.144 118 D HA 0.033 4.673 4.640 0.000 0.000 0.200 118 D C 1.789 178.138 176.300 0.081 0.000 0.978 118 D CA 0.635 54.667 54.000 0.052 0.000 0.833 118 D CB -0.293 40.518 40.800 0.018 0.000 0.961 118 D HN 0.338 nan 8.370 nan 0.000 0.470 119 I N 0.778 121.386 120.570 0.063 0.000 2.226 119 I HA -0.267 3.903 4.170 0.000 0.000 0.245 119 I C 2.241 178.493 176.117 0.225 0.000 1.100 119 I CA 1.156 62.534 61.300 0.130 0.000 1.374 119 I CB -0.055 37.973 38.000 0.046 0.000 1.057 119 I HN -0.048 nan 8.210 nan 0.000 0.413 120 K N 0.077 120.561 120.400 0.140 0.000 2.057 120 K HA -0.235 4.085 4.320 0.000 0.000 0.207 120 K C 2.198 178.916 176.600 0.196 0.000 1.049 120 K CA 1.100 57.496 56.287 0.182 0.000 0.931 120 K CB -0.252 32.322 32.500 0.122 0.000 0.714 120 K HN 0.258 nan 8.250 nan 0.000 0.440 121 Q N 0.769 120.651 119.800 0.138 0.000 2.135 121 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 121 Q C 2.026 178.053 176.000 0.045 0.000 0.981 121 Q CA 2.053 57.911 55.803 0.091 0.000 0.856 121 Q CB -0.397 28.392 28.738 0.086 0.000 0.902 121 Q HN 0.420 nan 8.270 nan 0.000 0.425 122 G N -0.421 108.418 108.800 0.065 0.000 2.446 122 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 122 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 122 G C 0.987 175.662 174.900 -0.376 0.000 1.168 122 G CA 0.882 45.879 45.100 -0.172 0.000 0.771 122 G HN 0.418 nan 8.290 nan 0.000 0.551 123 Y N 1.011 121.206 120.300 -0.175 0.000 2.651 123 Y HA -0.018 4.532 4.550 0.000 0.000 0.293 123 Y C 2.991 178.787 175.900 -0.173 0.000 1.151 123 Y CA 1.293 59.298 58.100 -0.159 0.000 1.362 123 Y CB -0.301 38.119 38.460 -0.066 0.000 0.973 123 Y HN 0.144 nan 8.280 nan 0.000 0.561 124 T N -1.612 112.911 114.554 -0.052 0.000 3.051 124 T HA -0.057 4.294 4.350 0.000 0.000 0.255 124 T C 1.714 176.314 174.700 -0.168 0.000 1.085 124 T CA 0.790 62.838 62.100 -0.088 0.000 1.109 124 T CB 0.180 69.022 68.868 -0.043 0.000 0.921 124 T HN 0.361 nan 8.240 nan 0.000 0.488 125 Q N -0.136 119.526 119.800 -0.229 0.000 2.280 125 Q HA 0.118 4.458 4.340 0.000 0.000 0.244 125 Q C -0.323 175.620 176.000 -0.095 0.000 0.847 125 Q CA -0.041 55.665 55.803 -0.161 0.000 0.945 125 Q CB 0.587 29.296 28.738 -0.049 0.000 1.115 125 Q HN 0.739 nan 8.270 nan 0.000 0.513 126 H N -5.260 113.760 119.070 -0.083 0.000 2.981 126 H HA 0.598 5.154 4.556 0.000 0.000 0.327 126 H C 0.348 175.591 175.328 -0.141 0.000 1.342 126 H CA -0.300 55.693 56.048 -0.093 0.000 1.123 126 H CB 0.883 30.600 29.762 -0.075 0.000 1.851 126 H HN 0.013 nan 8.280 nan 0.000 0.531 127 G N -0.743 108.089 108.800 0.054 0.000 2.254 127 G HA2 0.027 3.987 3.960 0.000 0.000 0.225 127 G HA3 0.027 3.987 3.960 0.000 0.000 0.225 127 G C 1.359 176.215 174.900 -0.074 0.000 1.003 127 G CA 0.844 45.919 45.100 -0.042 0.000 0.622 127 G HN 2.046 nan 8.290 nan 0.000 0.507 128 G N -0.271 108.486 108.800 -0.071 0.000 2.179 128 G HA2 -0.197 3.763 3.960 0.000 0.000 0.257 128 G HA3 -0.197 3.763 3.960 0.000 0.000 0.257 128 G C 0.359 175.228 174.900 -0.052 0.000 1.010 128 G CA 1.088 46.158 45.100 -0.050 0.000 0.736 128 G HN 1.414 nan 8.290 nan 0.000 0.513 129 L N -0.444 120.731 121.223 -0.080 0.000 2.352 129 L HA 0.623 4.963 4.340 0.000 0.000 0.269 129 L C 1.351 178.218 176.870 -0.005 0.000 1.034 129 L CA -1.433 53.382 54.840 -0.042 0.000 0.806 129 L CB 1.096 43.126 42.059 -0.048 0.000 1.244 129 L HN 0.406 nan 8.230 nan 0.000 0.447 130 R N 0.647 121.139 120.500 -0.013 0.000 2.641 130 R HA 0.387 4.727 4.340 0.000 0.000 0.269 130 R C -2.619 173.643 176.300 -0.064 0.000 1.074 130 R CA -1.254 54.828 56.100 -0.031 0.000 1.133 130 R CB -0.271 30.001 30.300 -0.047 0.000 1.029 130 R HN 0.228 nan 8.270 nan 0.000 0.488 131 P HA 0.113 nan 4.420 nan 0.000 0.277 131 P C -0.961 176.184 177.300 -0.258 0.000 1.271 131 P CA -0.448 62.593 63.100 -0.098 0.000 0.795 131 P CB 0.330 32.032 31.700 0.004 0.000 1.101 132 F N -0.503 119.344 119.950 -0.172 0.000 2.427 132 F HA 0.360 4.887 4.527 0.000 0.000 0.352 132 F C 1.700 177.421 175.800 -0.130 0.000 1.100 132 F CA 0.144 58.035 58.000 -0.181 0.000 1.191 132 F CB 0.122 38.976 39.000 -0.242 0.000 1.128 132 F HN 0.249 nan 8.300 nan 0.000 0.533 133 G N 3.331 112.156 108.800 0.041 0.000 3.458 133 G HA2 0.446 4.406 3.960 0.000 0.000 0.256 133 G HA3 0.446 4.406 3.960 0.000 0.000 0.256 133 G C -0.821 174.045 174.900 -0.056 0.000 0.938 133 G CA -0.089 45.010 45.100 -0.002 0.000 1.890 133 G HN 0.428 nan 8.290 nan 0.000 0.639 134 V N -0.155 119.692 119.914 -0.112 0.000 2.971 134 V HA 0.651 4.771 4.120 0.000 0.000 0.309 134 V C -0.348 175.533 176.094 -0.356 0.000 1.130 134 V CA -0.789 61.331 62.300 -0.300 0.000 0.964 134 V CB 2.402 33.917 31.823 -0.513 0.000 1.029 134 V HN 0.302 nan 8.190 nan 0.000 0.427 135 S N 2.568 118.023 115.700 -0.409 0.000 2.557 135 S HA 0.813 5.283 4.470 0.000 0.000 0.291 135 S C -1.178 173.196 174.600 -0.377 0.000 1.116 135 S CA -0.350 57.679 58.200 -0.285 0.000 0.992 135 S CB 1.167 64.285 63.200 -0.137 0.000 1.028 135 S HN 0.474 nan 8.310 nan 0.000 0.484 136 F N 1.944 121.808 119.950 -0.144 0.000 2.538 136 F HA 0.627 5.154 4.527 0.000 0.000 0.325 136 F C -0.016 175.595 175.800 -0.316 0.000 1.066 136 F CA -0.988 56.810 58.000 -0.336 0.000 0.946 136 F CB 1.365 39.929 39.000 -0.726 0.000 1.199 136 F HN 0.281 nan 8.300 nan 0.000 0.473 137 I N 2.790 123.306 120.570 -0.089 0.000 2.410 137 I HA 0.254 4.424 4.170 0.000 0.000 0.286 137 I C -1.323 174.739 176.117 -0.092 0.000 1.009 137 I CA -0.737 60.546 61.300 -0.028 0.000 1.111 137 I CB 1.202 39.183 38.000 -0.031 0.000 1.262 137 I HN 0.445 nan 8.210 nan 0.000 0.443 138 Y N 4.861 125.251 120.300 0.150 0.000 2.320 138 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 138 Y C 0.467 176.441 175.900 0.123 0.000 1.055 138 Y CA -0.827 57.339 58.100 0.109 0.000 1.143 138 Y CB 1.482 40.016 38.460 0.124 0.000 1.193 138 Y HN 0.548 nan 8.280 nan 0.000 0.477 139 A N 2.503 125.454 122.820 0.217 0.000 2.311 139 A HA 0.868 5.188 4.320 0.000 0.000 0.306 139 A C -0.001 177.696 177.584 0.188 0.000 1.189 139 A CA -0.040 52.099 52.037 0.171 0.000 0.791 139 A CB 0.464 19.516 19.000 0.087 0.000 1.172 139 A HN 0.919 nan 8.150 nan 0.000 0.481 140 G N -0.047 108.886 108.800 0.222 0.000 2.687 140 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 140 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 140 G C -2.041 173.004 174.900 0.242 0.000 1.420 140 G CA -0.486 44.738 45.100 0.208 0.000 0.796 140 G HN 1.140 nan 8.290 nan 0.000 0.485 141 Y N 0.884 121.207 120.300 0.037 0.000 2.479 141 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 141 Y C -1.618 174.245 175.900 -0.062 0.000 1.055 141 Y CA -0.934 57.125 58.100 -0.068 0.000 1.023 141 Y CB 2.178 40.519 38.460 -0.199 0.000 1.287 141 Y HN 0.910 nan 8.280 nan 0.000 0.447 142 D N 1.802 121.757 120.400 -0.742 0.000 2.570 142 D HA 0.208 4.848 4.640 0.000 0.000 0.244 142 D C -0.576 175.313 176.300 -0.684 0.000 1.178 142 D CA -0.682 53.047 54.000 -0.452 0.000 0.881 142 D CB 1.144 41.816 40.800 -0.212 0.000 1.453 142 D HN 0.422 nan 8.370 nan 0.000 0.447 143 D N -0.403 119.811 120.400 -0.311 0.000 2.338 143 D HA -0.091 4.549 4.640 0.000 0.000 0.239 143 D C 0.870 177.027 176.300 -0.239 0.000 1.095 143 D CA 0.103 53.970 54.000 -0.222 0.000 0.888 143 D CB -0.026 40.738 40.800 -0.059 0.000 0.899 143 D HN 0.476 nan 8.370 nan 0.000 0.525 144 R N -0.651 119.660 120.500 -0.316 0.000 2.437 144 R HA 0.351 4.691 4.340 0.000 0.000 0.257 144 R C 0.465 176.451 176.300 -0.524 0.000 0.927 144 R CA 0.210 56.055 56.100 -0.425 0.000 1.078 144 R CB 0.514 30.498 30.300 -0.526 0.000 1.161 144 R HN 0.234 nan 8.270 nan 0.000 0.529 145 G N -0.659 107.934 108.800 -0.344 0.000 2.726 145 G HA2 0.116 4.076 3.960 0.000 0.000 0.198 145 G HA3 0.116 4.076 3.960 0.000 0.000 0.198 145 G C -1.543 173.106 174.900 -0.418 0.000 1.195 145 G CA -0.713 44.023 45.100 -0.608 0.000 0.951 145 G HN 0.040 nan 8.290 nan 0.000 0.532 146 Y N 1.814 122.196 120.300 0.137 0.000 2.526 146 Y HA 0.462 5.012 4.550 0.000 0.000 0.330 146 Y C 0.974 176.909 175.900 0.058 0.000 1.156 146 Y CA 0.626 58.833 58.100 0.177 0.000 1.419 146 Y CB 0.586 39.163 38.460 0.194 0.000 1.250 146 Y HN 0.263 nan 8.280 nan 0.000 0.540 147 Q N 2.343 122.253 119.800 0.184 0.000 2.379 147 Q HA 0.659 4.999 4.340 0.000 0.000 0.278 147 Q C -1.882 174.109 176.000 -0.016 0.000 1.068 147 Q CA -1.206 54.593 55.803 -0.007 0.000 0.816 147 Q CB 2.960 31.687 28.738 -0.019 0.000 1.387 147 Q HN 0.500 nan 8.270 nan 0.000 0.413 148 L N 1.925 123.022 121.223 -0.209 0.000 2.406 148 L HA 0.573 4.913 4.340 0.000 0.000 0.272 148 L C -1.960 174.814 176.870 -0.161 0.000 0.980 148 L CA -0.203 54.608 54.840 -0.048 0.000 0.831 148 L CB 1.307 43.384 42.059 0.030 0.000 1.253 148 L HN 0.593 nan 8.230 nan 0.000 0.406 149 Y N 1.588 122.074 120.300 0.309 0.000 2.634 149 Y HA 0.801 5.351 4.550 0.000 0.000 0.340 149 Y C 0.073 176.292 175.900 0.531 0.000 1.058 149 Y CA -0.810 57.531 58.100 0.401 0.000 1.081 149 Y CB 2.571 41.181 38.460 0.251 0.000 1.295 149 Y HN 0.447 nan 8.280 nan 0.000 0.487 150 T N 1.263 116.272 114.554 0.759 0.000 2.993 150 T HA 0.601 4.951 4.350 0.000 0.000 0.312 150 T C -1.546 173.492 174.700 0.563 0.000 1.115 150 T CA -0.719 61.713 62.100 0.554 0.000 1.027 150 T CB 0.661 69.748 68.868 0.366 0.000 1.116 150 T HN 0.736 nan 8.240 nan 0.000 0.464 151 S N 3.311 119.303 115.700 0.487 0.000 2.549 151 S HA 0.857 5.327 4.470 0.000 0.000 0.280 151 S C -0.769 173.964 174.600 0.223 0.000 1.109 151 S CA -0.943 57.505 58.200 0.414 0.000 0.905 151 S CB 1.624 65.138 63.200 0.524 0.000 1.081 151 S HN 0.913 nan 8.310 nan 0.000 0.477 152 N N 0.002 118.799 118.700 0.161 0.000 2.629 152 N HA 0.649 5.389 4.740 0.000 0.000 0.279 152 N C -2.763 172.785 175.510 0.062 0.000 1.344 152 N CA -2.174 50.915 53.050 0.065 0.000 0.789 152 N CB 0.203 38.723 38.487 0.055 0.000 1.508 152 N HN 0.228 nan 8.380 nan 0.000 0.516 153 P HA -0.262 nan 4.420 nan 0.000 0.219 153 P C 0.826 178.165 177.300 0.064 0.000 1.149 153 P CA 1.985 65.113 63.100 0.047 0.000 0.835 153 P CB -0.014 31.702 31.700 0.027 0.000 0.778 154 S N -2.520 113.217 115.700 0.061 0.000 2.489 154 S HA 0.133 4.603 4.470 0.000 0.000 0.228 154 S C 1.753 176.404 174.600 0.084 0.000 0.995 154 S CA 0.789 59.025 58.200 0.059 0.000 0.934 154 S CB -1.123 62.108 63.200 0.051 0.000 0.771 154 S HN 0.311 nan 8.310 nan 0.000 0.522 155 G N 1.346 110.214 108.800 0.114 0.000 2.157 155 G HA2 -0.263 3.697 3.960 0.000 0.000 0.239 155 G HA3 -0.263 3.697 3.960 0.000 0.000 0.239 155 G C -0.152 174.857 174.900 0.181 0.000 0.982 155 G CA 0.063 45.248 45.100 0.142 0.000 0.650 155 G HN 0.703 nan 8.290 nan 0.000 0.527 156 N N -0.085 118.712 118.700 0.161 0.000 2.524 156 N HA 0.626 5.366 4.740 0.000 0.000 0.283 156 N C -0.263 175.396 175.510 0.249 0.000 1.142 156 N CA -0.443 52.694 53.050 0.145 0.000 0.984 156 N CB 0.592 39.128 38.487 0.082 0.000 1.155 156 N HN 0.542 nan 8.380 nan 0.000 0.467 157 Y N -0.574 119.786 120.300 0.099 0.000 2.562 157 Y HA 0.612 5.162 4.550 0.000 0.000 0.345 157 Y C -1.178 174.808 175.900 0.143 0.000 1.045 157 Y CA -0.889 57.302 58.100 0.152 0.000 1.028 157 Y CB 1.233 39.748 38.460 0.091 0.000 1.297 157 Y HN 0.437 nan 8.280 nan 0.000 0.463 158 T N -0.469 114.275 114.554 0.316 0.000 2.843 158 T HA 0.781 5.131 4.350 0.000 0.000 0.302 158 T C -0.349 174.421 174.700 0.117 0.000 1.232 158 T CA -0.518 61.621 62.100 0.065 0.000 1.009 158 T CB 1.350 70.138 68.868 -0.133 0.000 1.254 158 T HN 1.319 nan 8.240 nan 0.000 0.504 159 G N -0.469 108.160 108.800 -0.286 0.000 2.389 159 G HA2 0.630 4.590 3.960 0.000 0.000 0.328 159 G HA3 0.630 4.590 3.960 0.000 0.000 0.328 159 G C -1.755 172.695 174.900 -0.750 0.000 1.133 159 G CA -0.949 43.886 45.100 -0.442 0.000 0.891 159 G HN 0.673 nan 8.290 nan 0.000 0.485 160 W N -0.230 120.954 121.300 -0.192 0.000 3.062 160 W HA 0.533 5.193 4.660 -0.000 0.000 0.336 160 W C 0.820 177.225 176.519 -0.190 0.000 1.224 160 W CA -0.873 56.376 57.345 -0.159 0.000 1.159 160 W CB 2.137 31.522 29.460 -0.124 0.000 1.454 160 W HN 0.464 nan 8.180 nan 0.000 0.569 161 K N 0.951 121.370 120.400 0.031 0.000 2.276 161 K HA 0.529 4.849 4.320 0.000 0.000 0.198 161 K C 0.207 176.594 176.600 -0.355 0.000 1.052 161 K CA 0.593 56.772 56.287 -0.181 0.000 0.984 161 K CB 0.662 32.969 32.500 -0.322 0.000 0.836 161 K HN 0.309 nan 8.250 nan 0.000 0.490 162 A N 1.135 123.782 122.820 -0.287 0.000 2.517 162 A HA 0.662 4.982 4.320 0.000 0.000 0.297 162 A C -1.711 175.744 177.584 -0.214 0.000 1.050 162 A CA -0.596 51.274 52.037 -0.278 0.000 0.694 162 A CB 1.219 19.962 19.000 -0.428 0.000 1.277 162 A HN 0.098 nan 8.150 nan 0.000 0.400 163 I N 0.917 121.324 120.570 -0.271 0.000 3.066 163 I HA 0.745 4.915 4.170 0.000 0.000 0.307 163 I C -0.571 175.345 176.117 -0.336 0.000 1.366 163 I CA 0.332 61.343 61.300 -0.482 0.000 0.972 163 I CB 2.445 39.911 38.000 -0.888 0.000 1.307 163 I HN 1.136 nan 8.210 nan 0.000 0.470 164 S N 4.341 119.831 115.700 -0.351 0.000 2.569 164 S HA 0.957 5.427 4.470 0.000 0.000 0.280 164 S C -1.044 173.424 174.600 -0.220 0.000 1.111 164 S CA -0.344 57.718 58.200 -0.229 0.000 0.887 164 S CB 1.555 64.650 63.200 -0.174 0.000 1.095 164 S HN 1.420 nan 8.310 nan 0.000 0.476 165 V N -1.600 118.219 119.914 -0.158 0.000 3.078 165 V HA 1.030 5.150 4.120 0.000 0.000 0.311 165 V C 0.573 176.604 176.094 -0.106 0.000 1.138 165 V CA 0.143 62.364 62.300 -0.133 0.000 1.007 165 V CB 0.655 32.409 31.823 -0.116 0.000 1.045 165 V HN 2.380 nan 8.190 nan 0.000 0.432 166 G N 1.222 109.963 108.800 -0.099 0.000 2.464 166 G HA2 0.373 4.333 3.960 0.000 0.000 0.216 166 G HA3 0.373 4.333 3.960 0.000 0.000 0.216 166 G C 0.278 175.124 174.900 -0.090 0.000 1.186 166 G CA -0.107 44.941 45.100 -0.086 0.000 1.010 166 G HN 2.416 nan 8.290 nan 0.000 0.585 167 A N 0.106 122.885 122.820 -0.069 0.000 2.407 167 A HA 0.534 4.854 4.320 0.000 0.000 0.248 167 A C 1.152 178.701 177.584 -0.058 0.000 1.082 167 A CA 1.000 52.999 52.037 -0.062 0.000 0.785 167 A CB -0.237 18.749 19.000 -0.024 0.000 1.020 167 A HN 1.936 nan 8.150 nan 0.000 0.489 168 N N 0.784 119.452 118.700 -0.053 0.000 2.707 168 N HA -0.195 4.545 4.740 0.000 0.000 0.253 168 N C 0.953 176.429 175.510 -0.057 0.000 0.998 168 N CA 1.349 54.372 53.050 -0.045 0.000 0.751 168 N CB -1.840 36.630 38.487 -0.029 0.000 0.920 168 N HN 1.003 nan 8.380 nan 0.000 0.539 169 T N -4.667 109.842 114.554 -0.075 0.000 2.904 169 T HA -0.086 4.264 4.350 0.000 0.000 0.267 169 T C 1.851 176.501 174.700 -0.083 0.000 1.059 169 T CA 1.293 63.336 62.100 -0.094 0.000 1.137 169 T CB 0.021 68.817 68.868 -0.119 0.000 0.879 169 T HN 0.303 nan 8.240 nan 0.000 0.467 170 S N 1.812 117.474 115.700 -0.063 0.000 2.353 170 S HA -0.061 4.409 4.470 0.000 0.000 0.222 170 S C 2.468 177.045 174.600 -0.037 0.000 1.035 170 S CA 1.469 59.641 58.200 -0.046 0.000 1.025 170 S CB -0.986 62.195 63.200 -0.032 0.000 0.902 170 S HN 0.725 nan 8.310 nan 0.000 0.440 171 A N 1.346 124.147 122.820 -0.032 0.000 1.898 171 A HA 0.242 4.562 4.320 0.000 0.000 0.216 171 A C 2.498 180.065 177.584 -0.028 0.000 1.181 171 A CA 1.872 53.895 52.037 -0.023 0.000 0.620 171 A CB -1.435 17.555 19.000 -0.018 0.000 0.819 171 A HN 0.805 nan 8.150 nan 0.000 0.442 172 A N -1.286 121.510 122.820 -0.041 0.000 1.902 172 A HA -0.194 4.126 4.320 0.000 0.000 0.217 172 A C 2.152 179.702 177.584 -0.057 0.000 1.181 172 A CA 2.107 54.115 52.037 -0.048 0.000 0.623 172 A CB -0.482 18.479 19.000 -0.066 0.000 0.818 172 A HN 0.477 nan 8.150 nan 0.000 0.443 173 Q N -0.551 119.205 119.800 -0.073 0.000 2.046 173 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 173 Q C 2.170 178.149 176.000 -0.035 0.000 0.975 173 Q CA 2.303 58.058 55.803 -0.080 0.000 0.836 173 Q CB -0.951 27.728 28.738 -0.099 0.000 0.896 173 Q HN 0.605 nan 8.270 nan 0.000 0.428 174 T N 0.803 115.344 114.554 -0.021 0.000 2.720 174 T HA -0.122 4.228 4.350 0.000 0.000 0.268 174 T C 1.706 176.410 174.700 0.007 0.000 1.037 174 T CA 1.293 63.392 62.100 -0.002 0.000 1.144 174 T CB -0.252 68.615 68.868 -0.001 0.000 0.864 174 T HN 0.209 nan 8.240 nan 0.000 0.444 175 L N 0.169 121.393 121.223 0.002 0.000 2.056 175 L HA -0.022 4.318 4.340 0.000 0.000 0.207 175 L C 2.480 179.366 176.870 0.027 0.000 1.078 175 L CA 1.068 55.916 54.840 0.013 0.000 0.749 175 L CB -0.562 41.502 42.059 0.008 0.000 0.901 175 L HN 0.254 nan 8.230 nan 0.000 0.433 176 L N -0.578 120.654 121.223 0.015 0.000 2.056 176 L HA -0.225 4.116 4.340 0.000 0.000 0.207 176 L C 2.615 179.528 176.870 0.072 0.000 1.078 176 L CA 1.227 56.087 54.840 0.033 0.000 0.749 176 L CB -0.417 41.626 42.059 -0.027 0.000 0.901 176 L HN 0.347 nan 8.230 nan 0.000 0.433 177 Q N -0.269 119.559 119.800 0.046 0.000 2.437 177 Q HA -0.203 4.137 4.340 0.000 0.000 0.210 177 Q C 2.109 178.159 176.000 0.083 0.000 0.972 177 Q CA 0.968 56.814 55.803 0.071 0.000 0.903 177 Q CB 0.138 28.905 28.738 0.049 0.000 0.967 177 Q HN 0.495 nan 8.270 nan 0.000 0.486 178 M N -0.754 118.887 119.600 0.068 0.000 2.447 178 M HA -0.039 4.441 4.480 0.000 0.000 0.266 178 M C 0.181 176.519 176.300 0.063 0.000 1.120 178 M CA 1.125 56.459 55.300 0.056 0.000 1.166 178 M CB 0.629 33.252 32.600 0.038 0.000 1.349 178 M HN 0.056 nan 8.290 nan 0.000 0.463 179 D N -0.919 119.529 120.400 0.080 0.000 2.433 179 D HA 0.051 4.691 4.640 0.000 0.000 0.211 179 D C -0.317 176.036 176.300 0.088 0.000 1.114 179 D CA 0.001 54.042 54.000 0.068 0.000 0.837 179 D CB 0.121 40.954 40.800 0.055 0.000 0.984 179 D HN 0.273 nan 8.370 nan 0.000 0.505 180 Y N 3.215 123.524 120.300 0.016 0.000 2.397 180 Y HA 0.142 4.692 4.550 0.000 0.000 0.335 180 Y C 0.212 176.123 175.900 0.019 0.000 1.213 180 Y CA -0.271 57.841 58.100 0.019 0.000 1.391 180 Y CB 0.511 38.985 38.460 0.024 0.000 1.293 180 Y HN -0.228 nan 8.280 nan 0.000 0.557 181 K N 3.388 123.286 120.400 -0.836 0.000 2.553 181 K HA 0.293 4.613 4.320 0.000 0.000 0.250 181 K C -0.535 175.634 176.600 -0.718 0.000 0.953 181 K CA -0.838 55.126 56.287 -0.538 0.000 0.800 181 K CB 1.782 34.129 32.500 -0.254 0.000 1.243 181 K HN 0.434 nan 8.250 nan 0.000 0.435 182 D N 2.158 122.333 120.400 -0.376 0.000 2.218 182 D HA -0.247 4.393 4.640 0.000 0.000 0.194 182 D C 0.623 176.842 176.300 -0.136 0.000 1.007 182 D CA 2.388 56.292 54.000 -0.161 0.000 0.879 182 D CB -0.102 40.691 40.800 -0.011 0.000 0.918 182 D HN 0.872 nan 8.370 nan 0.000 0.449 183 D N -1.108 119.211 120.400 -0.136 0.000 2.434 183 D HA 0.049 4.689 4.640 0.000 0.000 0.232 183 D C 0.742 176.982 176.300 -0.099 0.000 1.166 183 D CA -0.195 53.756 54.000 -0.081 0.000 0.830 183 D CB -0.324 40.446 40.800 -0.051 0.000 0.960 183 D HN 0.114 nan 8.370 nan 0.000 0.497 184 M N 0.189 119.688 119.600 -0.168 0.000 2.131 184 M HA 0.107 4.587 4.480 0.000 0.000 0.283 184 M C 0.586 176.852 176.300 -0.056 0.000 1.225 184 M CA 0.239 55.460 55.300 -0.131 0.000 1.153 184 M CB 0.584 33.074 32.600 -0.183 0.000 1.380 184 M HN -0.072 nan 8.290 nan 0.000 0.458 185 K N 0.146 120.528 120.400 -0.030 0.000 2.426 185 K HA 0.280 4.600 4.320 0.000 0.000 0.251 185 K C 0.264 176.866 176.600 0.003 0.000 0.941 185 K CA -0.415 55.864 56.287 -0.012 0.000 0.808 185 K CB 1.850 34.347 32.500 -0.004 0.000 1.265 185 K HN 0.514 nan 8.250 nan 0.000 0.432 186 V N 2.651 122.562 119.914 -0.004 0.000 2.252 186 V HA -0.363 3.757 4.120 0.000 0.000 0.255 186 V C 1.253 177.384 176.094 0.063 0.000 1.071 186 V CA 2.710 65.020 62.300 0.016 0.000 1.050 186 V CB -0.453 31.379 31.823 0.015 0.000 0.654 186 V HN 0.767 nan 8.190 nan 0.000 0.448 187 D N -0.551 119.884 120.400 0.060 0.000 2.178 187 D HA -0.131 4.509 4.640 0.000 0.000 0.202 187 D C 1.862 178.199 176.300 0.062 0.000 0.974 187 D CA 1.212 55.255 54.000 0.072 0.000 0.841 187 D CB -0.320 40.511 40.800 0.052 0.000 0.953 187 D HN 0.479 nan 8.370 nan 0.000 0.478 188 D N 0.254 120.679 120.400 0.041 0.000 2.097 188 D HA -0.075 4.565 4.640 0.000 0.000 0.197 188 D C 2.090 178.424 176.300 0.058 0.000 0.984 188 D CA 1.285 55.305 54.000 0.033 0.000 0.826 188 D CB -0.457 40.345 40.800 0.004 0.000 0.973 188 D HN 0.173 nan 8.370 nan 0.000 0.460 189 A N 0.880 123.741 122.820 0.069 0.000 1.902 189 A HA -0.147 4.173 4.320 0.000 0.000 0.217 189 A C 2.387 180.045 177.584 0.123 0.000 1.181 189 A CA 0.934 53.028 52.037 0.096 0.000 0.623 189 A CB -0.793 18.258 19.000 0.085 0.000 0.818 189 A HN 0.190 nan 8.150 nan 0.000 0.443 190 I N -0.694 119.970 120.570 0.157 0.000 2.151 190 I HA -0.313 3.857 4.170 0.000 0.000 0.243 190 I C 2.630 178.876 176.117 0.216 0.000 1.080 190 I CA 2.074 63.540 61.300 0.277 0.000 1.339 190 I CB -0.391 37.769 38.000 0.265 0.000 1.039 190 I HN 0.540 nan 8.210 nan 0.000 0.409 191 E N 1.063 121.335 120.200 0.120 0.000 2.072 191 E HA -0.227 4.123 4.350 0.000 0.000 0.191 191 E C 2.411 179.061 176.600 0.084 0.000 0.985 191 E CA 0.895 57.341 56.400 0.078 0.000 0.801 191 E CB 0.015 29.744 29.700 0.049 0.000 0.750 191 E HN 0.426 nan 8.360 nan 0.000 0.452 192 L N 0.322 121.598 121.223 0.088 0.000 2.042 192 L HA -0.196 4.144 4.340 0.000 0.000 0.210 192 L C 2.437 179.357 176.870 0.085 0.000 1.076 192 L CA 1.474 56.363 54.840 0.082 0.000 0.749 192 L CB -0.463 41.654 42.059 0.097 0.000 0.893 192 L HN 0.237 nan 8.230 nan 0.000 0.432 193 A N 0.076 122.961 122.820 0.108 0.000 1.858 193 A HA -0.227 4.093 4.320 0.000 0.000 0.216 193 A C 2.148 179.809 177.584 0.128 0.000 1.190 193 A CA 1.651 53.746 52.037 0.098 0.000 0.617 193 A CB -0.796 18.259 19.000 0.093 0.000 0.827 193 A HN 0.472 nan 8.150 nan 0.000 0.443 194 L N -0.738 120.594 121.223 0.182 0.000 2.046 194 L HA -0.204 4.136 4.340 0.000 0.000 0.208 194 L C 2.596 179.508 176.870 0.071 0.000 1.077 194 L CA 1.361 56.280 54.840 0.131 0.000 0.747 194 L CB -0.441 41.657 42.059 0.066 0.000 0.896 194 L HN 0.266 nan 8.230 nan 0.000 0.432 195 K N -0.335 120.100 120.400 0.059 0.000 2.057 195 K HA -0.106 4.214 4.320 0.000 0.000 0.207 195 K C 2.105 178.725 176.600 0.034 0.000 1.049 195 K CA 1.752 58.063 56.287 0.039 0.000 0.931 195 K CB -0.793 31.729 32.500 0.036 0.000 0.714 195 K HN 0.315 nan 8.250 nan 0.000 0.440 196 T N 2.638 117.213 114.554 0.036 0.000 2.674 196 T HA -0.091 4.259 4.350 0.000 0.000 0.265 196 T C 2.114 176.823 174.700 0.015 0.000 1.039 196 T CA 1.074 63.186 62.100 0.020 0.000 1.150 196 T CB -0.306 68.569 68.868 0.011 0.000 0.864 196 T HN 0.090 nan 8.240 nan 0.000 0.427 197 L N 0.803 122.040 121.223 0.024 0.000 2.042 197 L HA -0.135 4.205 4.340 0.000 0.000 0.210 197 L C 2.903 179.785 176.870 0.020 0.000 1.076 197 L CA 1.052 55.904 54.840 0.020 0.000 0.749 197 L CB -0.616 41.467 42.059 0.040 0.000 0.893 197 L HN 0.273 nan 8.230 nan 0.000 0.432 198 S N -0.422 115.294 115.700 0.027 0.000 2.400 198 S HA -0.186 4.284 4.470 0.000 0.000 0.232 198 S C 1.836 176.445 174.600 0.015 0.000 1.025 198 S CA 1.442 59.656 58.200 0.022 0.000 0.993 198 S CB -0.012 63.202 63.200 0.024 0.000 0.808 198 S HN 0.370 nan 8.310 nan 0.000 0.478 199 K N 0.516 120.924 120.400 0.013 0.000 2.379 199 K HA 0.077 4.397 4.320 0.000 0.000 0.194 199 K C 0.968 177.570 176.600 0.004 0.000 1.031 199 K CA 0.534 56.826 56.287 0.009 0.000 1.037 199 K CB 0.471 32.976 32.500 0.009 0.000 0.824 199 K HN 0.506 nan 8.250 nan 0.000 0.516 203 D N 0.849 121.251 120.400 0.004 0.000 2.328 203 D HA 0.192 4.832 4.640 0.000 0.000 0.221 203 D C 1.091 177.394 176.300 0.004 0.000 1.072 203 D CA 0.345 54.349 54.000 0.006 0.000 0.850 203 D CB 0.629 41.435 40.800 0.009 0.000 0.922 203 D HN 0.291 nan 8.370 nan 0.000 0.516 204 S N 0.177 115.880 115.700 0.004 0.000 2.836 204 S HA 0.264 4.734 4.470 0.000 0.000 0.164 204 S C 0.247 174.850 174.600 0.005 0.000 0.714 204 S CA -0.245 57.957 58.200 0.003 0.000 0.906 204 S CB 0.827 64.027 63.200 0.001 0.000 0.702 204 S HN 0.087 nan 8.310 nan 0.000 0.571 205 L N 2.895 124.132 121.223 0.024 0.000 2.529 205 L HA 0.436 4.776 4.340 0.000 0.000 0.260 205 L C -0.414 176.483 176.870 0.045 0.000 0.997 205 L CA -0.054 54.803 54.840 0.028 0.000 0.885 205 L CB 0.914 42.991 42.059 0.030 0.000 1.185 205 L HN 0.520 nan 8.230 nan 0.000 0.442 206 T N -0.398 114.184 114.554 0.046 0.000 2.912 206 T HA 0.267 4.617 4.350 0.000 0.000 0.280 206 T C 1.131 175.894 174.700 0.104 0.000 0.989 206 T CA 0.161 62.320 62.100 0.098 0.000 0.995 206 T CB 0.671 69.589 68.868 0.083 0.000 1.077 206 T HN 0.480 nan 8.240 nan 0.000 0.531 207 Y N 0.740 121.042 120.300 0.002 0.000 2.293 207 Y HA -0.008 4.542 4.550 0.000 0.000 0.291 207 Y C 1.851 177.761 175.900 0.017 0.000 1.137 207 Y CA 1.246 59.350 58.100 0.007 0.000 1.202 207 Y CB -1.169 37.294 38.460 0.004 0.000 0.990 207 Y HN 0.665 nan 8.280 nan 0.000 0.537 208 D N 0.906 120.720 120.400 -0.977 0.000 2.384 208 D HA -0.170 4.470 4.640 0.000 0.000 0.222 208 D C 1.043 177.171 176.300 -0.287 0.000 0.976 208 D CA 0.711 54.272 54.000 -0.733 0.000 0.915 208 D CB -0.381 40.004 40.800 -0.692 0.000 0.896 208 D HN 0.502 nan 8.370 nan 0.000 0.523 209 R N -0.360 120.037 120.500 -0.172 0.000 2.546 209 R HA 0.421 4.761 4.340 0.000 0.000 0.320 209 R C -0.114 176.169 176.300 -0.029 0.000 1.021 209 R CA -0.175 55.877 56.100 -0.079 0.000 1.088 209 R CB 0.771 31.040 30.300 -0.051 0.000 1.278 209 R HN 0.112 nan 8.270 nan 0.000 0.557 210 L N -0.042 121.174 121.223 -0.012 0.000 2.350 210 L HA 0.492 4.832 4.340 0.000 0.000 0.260 210 L C -0.642 176.267 176.870 0.065 0.000 1.015 210 L CA -0.874 53.996 54.840 0.050 0.000 0.821 210 L CB 2.691 44.814 42.059 0.108 0.000 1.370 210 L HN -0.012 nan 8.230 nan 0.000 0.416 211 E N 1.094 121.343 120.200 0.082 0.000 2.275 211 E HA 0.501 4.851 4.350 0.000 0.000 0.270 211 E C -1.814 174.833 176.600 0.077 0.000 0.882 211 E CA -0.504 55.929 56.400 0.055 0.000 0.758 211 E CB 3.080 32.760 29.700 -0.035 0.000 1.195 211 E HN 0.196 nan 8.360 nan 0.000 0.419 212 F N 1.360 121.206 119.950 -0.174 0.000 2.565 212 F HA 0.721 5.248 4.527 0.000 0.000 0.313 212 F C -0.859 174.637 175.800 -0.506 0.000 1.091 212 F CA -0.395 57.353 58.000 -0.420 0.000 0.915 212 F CB 2.056 40.647 39.000 -0.683 0.000 1.208 212 F HN 0.551 nan 8.300 nan 0.000 0.453 213 A N 1.657 124.116 122.820 -0.601 0.000 2.574 213 A HA 0.776 5.096 4.320 0.000 0.000 0.297 213 A C -1.143 176.271 177.584 -0.284 0.000 1.062 213 A CA -0.438 51.413 52.037 -0.310 0.000 0.686 213 A CB 1.570 20.465 19.000 -0.174 0.000 1.285 213 A HN 0.796 nan 8.150 nan 0.000 0.403 214 T N -1.005 113.539 114.554 -0.018 0.000 2.909 214 T HA 0.744 5.094 4.350 0.000 0.000 0.299 214 T C -0.846 173.896 174.700 0.070 0.000 1.073 214 T CA -0.433 61.697 62.100 0.050 0.000 0.999 214 T CB 1.144 70.146 68.868 0.224 0.000 1.098 214 T HN 0.560 nan 8.240 nan 0.000 0.477 215 I N 2.599 123.212 120.570 0.071 0.000 2.437 215 I HA 0.450 4.620 4.170 0.000 0.000 0.279 215 I C 0.537 176.761 176.117 0.178 0.000 1.028 215 I CA -0.747 60.629 61.300 0.128 0.000 1.142 215 I CB 1.190 39.304 38.000 0.190 0.000 1.266 215 I HN 0.536 nan 8.210 nan 0.000 0.461 216 R N 3.021 123.635 120.500 0.190 0.000 3.412 216 R HA 0.765 5.105 4.340 0.000 0.000 0.216 216 R C 0.664 177.090 176.300 0.209 0.000 1.677 216 R CA -0.354 55.859 56.100 0.188 0.000 0.931 216 R CB 0.747 31.139 30.300 0.153 0.000 2.019 216 R HN 0.562 nan 8.270 nan 0.000 0.537 217 A N -0.128 122.701 122.820 0.016 0.000 1.975 217 A HA 0.097 4.418 4.320 0.000 0.000 0.197 217 A C 1.012 178.596 177.584 -0.001 0.000 1.537 217 A CA 0.181 52.226 52.037 0.013 0.000 0.972 217 A CB -0.128 18.881 19.000 0.015 0.000 1.019 217 A HN 0.685 nan 8.150 nan 0.000 0.488 218 N N 0.467 119.159 118.700 -0.013 0.000 2.410 218 N HA 0.088 4.828 4.740 0.000 0.000 0.231 218 N C 0.594 176.086 175.510 -0.029 0.000 1.172 218 N CA 0.626 53.663 53.050 -0.021 0.000 0.849 218 N CB -0.060 38.409 38.487 -0.029 0.000 1.116 218 N HN 0.561 nan 8.380 nan 0.000 0.485 219 E N -0.118 120.070 120.200 -0.021 0.000 3.213 219 E HA -0.365 3.985 4.350 0.000 0.000 0.374 219 E C -1.103 175.468 176.600 -0.049 0.000 1.500 219 E CA 1.692 58.074 56.400 -0.029 0.000 1.497 219 E CB -0.608 29.097 29.700 0.008 0.000 1.692 219 E HN 0.349 nan 8.360 nan 0.000 0.494 220 Y N 0.686 120.992 120.300 0.009 0.000 2.318 220 Y HA 0.256 4.806 4.550 0.000 0.000 0.317 220 Y C -1.450 174.495 175.900 0.075 0.000 1.290 220 Y CA -0.565 57.559 58.100 0.039 0.000 1.177 220 Y CB 0.733 39.214 38.460 0.035 0.000 1.307 220 Y HN 0.364 nan 8.280 nan 0.000 0.428 221 Q N 5.423 124.924 119.800 -0.499 0.000 2.230 221 Q HA 0.445 4.785 4.340 0.000 0.000 0.253 221 Q C -1.258 174.306 176.000 -0.727 0.000 0.919 221 Q CA -0.999 54.569 55.803 -0.393 0.000 0.908 221 Q CB 2.193 30.814 28.738 -0.195 0.000 1.245 221 Q HN 0.493 nan 8.270 nan 0.000 0.437 222 K N 2.988 123.212 120.400 -0.294 0.000 2.656 222 K HA 0.307 4.627 4.320 0.000 0.000 0.241 222 K C -1.524 175.190 176.600 0.190 0.000 0.967 222 K CA -0.575 55.653 56.287 -0.100 0.000 0.946 222 K CB 0.740 33.317 32.500 0.128 0.000 1.164 222 K HN 0.468 nan 8.250 nan 0.000 0.459 223 I N 5.640 126.285 120.570 0.124 0.000 2.308 223 I HA 0.193 4.364 4.170 0.000 0.000 0.293 223 I C 0.014 176.327 176.117 0.327 0.000 1.078 223 I CA -0.014 61.385 61.300 0.166 0.000 1.292 223 I CB -0.046 37.983 38.000 0.048 0.000 1.423 223 I HN 0.463 nan 8.210 nan 0.000 0.493 224 F N 5.336 125.335 119.950 0.083 0.000 2.629 224 F HA 0.015 4.542 4.527 0.000 0.000 0.369 224 F C 1.190 177.034 175.800 0.074 0.000 1.125 224 F CA -0.190 57.869 58.000 0.098 0.000 1.330 224 F CB 0.394 39.482 39.000 0.148 0.000 1.071 224 F HN 0.363 nan 8.300 nan 0.000 0.595 225 K N 4.055 124.580 120.400 0.210 0.000 2.087 225 K HA 0.198 4.518 4.320 0.000 0.000 0.255 225 K C -1.791 174.904 176.600 0.159 0.000 0.988 225 K CA -1.571 54.799 56.287 0.138 0.000 0.915 225 K CB 0.932 33.477 32.500 0.076 0.000 1.043 225 K HN 0.178 nan 8.250 nan 0.000 0.457 226 P HA -0.331 nan 4.420 nan 0.000 0.219 226 P C 1.284 178.716 177.300 0.220 0.000 1.159 226 P CA 1.567 64.814 63.100 0.246 0.000 0.944 226 P CB 0.207 32.049 31.700 0.236 0.000 0.792 227 Q N 0.166 120.024 119.800 0.095 0.000 2.077 227 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 227 Q C 1.998 177.981 176.000 -0.028 0.000 0.989 227 Q CA 2.073 57.863 55.803 -0.022 0.000 0.853 227 Q CB -1.001 27.720 28.738 -0.029 0.000 0.907 227 Q HN 0.364 nan 8.270 nan 0.000 0.418 228 E N -0.476 119.727 120.200 0.005 0.000 2.118 228 E HA -0.185 4.165 4.350 0.000 0.000 0.195 228 E C 2.038 178.670 176.600 0.053 0.000 0.992 228 E CA 1.382 57.761 56.400 -0.034 0.000 0.804 228 E CB -0.248 29.379 29.700 -0.121 0.000 0.741 228 E HN 0.485 nan 8.360 nan 0.000 0.458 229 I N 1.061 121.722 120.570 0.151 0.000 2.286 229 I HA -0.224 3.946 4.170 0.000 0.000 0.245 229 I C 2.616 178.761 176.117 0.047 0.000 1.104 229 I CA 0.893 62.275 61.300 0.137 0.000 1.397 229 I CB -0.235 37.885 38.000 0.201 0.000 1.072 229 I HN 0.004 nan 8.210 nan 0.000 0.417 230 K N 1.088 121.491 120.400 0.005 0.000 2.063 230 K HA -0.234 4.086 4.320 0.000 0.000 0.208 230 K C 1.569 178.097 176.600 -0.120 0.000 1.048 230 K CA 1.949 58.138 56.287 -0.164 0.000 0.928 230 K CB -0.013 32.168 32.500 -0.532 0.000 0.713 230 K HN 0.235 nan 8.250 nan 0.000 0.442 231 D N 0.901 121.243 120.400 -0.097 0.000 2.081 231 D HA -0.185 4.455 4.640 0.000 0.000 0.194 231 D C 1.814 178.075 176.300 -0.065 0.000 0.986 231 D CA 1.070 55.020 54.000 -0.082 0.000 0.837 231 D CB -0.438 40.314 40.800 -0.079 0.000 0.985 231 D HN 0.214 nan 8.370 nan 0.000 0.448 232 I N 0.500 121.035 120.570 -0.058 0.000 2.623 232 I HA -0.217 3.953 4.170 0.000 0.000 0.261 232 I C 1.813 177.877 176.117 -0.090 0.000 1.204 232 I CA 0.779 62.038 61.300 -0.068 0.000 1.444 232 I CB -0.051 37.905 38.000 -0.075 0.000 1.094 232 I HN -0.065 nan 8.210 nan 0.000 0.451 233 L N -0.875 120.301 121.223 -0.078 0.000 2.131 233 L HA -0.035 4.305 4.340 0.000 0.000 0.206 233 L C 2.359 179.206 176.870 -0.038 0.000 1.087 233 L CA 1.421 56.227 54.840 -0.056 0.000 0.767 233 L CB -0.470 41.577 42.059 -0.020 0.000 0.917 233 L HN 0.117 nan 8.230 nan 0.000 0.441 234 V N -0.533 119.355 119.914 -0.043 0.000 2.323 234 V HA -0.188 3.932 4.120 0.000 0.000 0.244 234 V C 2.570 178.646 176.094 -0.030 0.000 1.041 234 V CA 1.175 63.453 62.300 -0.036 0.000 1.025 234 V CB -0.706 31.089 31.823 -0.046 0.000 0.656 234 V HN 0.337 nan 8.190 nan 0.000 0.451 235 K N 1.249 121.629 120.400 -0.034 0.000 2.020 235 K HA -0.196 4.124 4.320 0.000 0.000 0.212 235 K C 2.169 178.758 176.600 -0.018 0.000 1.050 235 K CA 2.201 58.473 56.287 -0.025 0.000 0.929 235 K CB -1.727 30.757 32.500 -0.026 0.000 0.714 235 K HN 0.689 nan 8.250 nan 0.000 0.443 236 T N -1.851 112.690 114.554 -0.021 0.000 3.139 236 T HA 0.098 4.448 4.350 0.000 0.000 0.267 236 T C 1.207 175.903 174.700 -0.007 0.000 1.164 236 T CA 0.886 62.980 62.100 -0.011 0.000 1.075 236 T CB -0.471 68.388 68.868 -0.015 0.000 0.904 236 T HN 0.453 nan 8.240 nan 0.000 0.540 237 G N 1.008 109.802 108.800 -0.010 0.000 2.165 237 G HA2 -0.167 3.793 3.960 0.000 0.000 0.226 237 G HA3 -0.167 3.793 3.960 0.000 0.000 0.226 237 G C 0.435 175.334 174.900 -0.003 0.000 1.035 237 G CA 0.073 45.169 45.100 -0.006 0.000 0.744 237 G HN 0.513 nan 8.290 nan 0.000 0.501 238 I N 0.127 120.694 120.570 -0.005 0.000 4.187 238 I HA 0.127 4.297 4.170 0.000 0.000 0.326 238 I C 1.532 177.651 176.117 0.003 0.000 1.302 238 I CA 1.325 62.627 61.300 0.002 0.000 1.196 238 I CB -1.299 36.704 38.000 0.005 0.000 1.095 238 I HN 0.302 nan 8.210 nan 0.000 0.411 239 T N 0.000 114.551 114.554 -0.006 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 239 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658