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 1zt2_1_B DATA FIRST_RESID 3 DATA SEQUENCE LDVKKYPFIK SLDDELKKYG GGITLTDLLL NSTTLIDQAK DRIQKTKSGD DATA SEQUENCE ELPHYVSYNE PVLVFYTTLL SLAILNDVKL IRRYAYAEAK QFRSLLHTEN DATA SEQUENCE EENLLEISKL LDLKINRcDP IKFYLEKKRR IIQKEFcVHF IDYLKYTKDL DATA SEQUENCE KEDWKLSGQI LHKGYVYLDK NQLIGLIAES IKSKIVEMIR PLNLKEIPEK DATA SEQUENCE LKSLIER 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.910 176.870 0.067 0.000 1.165 3 L CA 0.000 54.879 54.840 0.064 0.000 0.813 3 L CB 0.000 42.074 42.059 0.024 0.000 0.961 4 D N 2.425 122.888 120.400 0.105 0.000 2.374 4 D HA 0.184 4.824 4.640 -0.000 0.000 0.240 4 D C 0.975 177.258 176.300 -0.028 0.000 1.229 4 D CA -0.003 54.008 54.000 0.017 0.000 0.895 4 D CB 1.684 42.464 40.800 -0.035 0.000 1.046 4 D HN 0.237 nan 8.370 nan 0.000 0.498 5 V N 4.495 124.382 119.914 -0.044 0.000 2.720 5 V HA -0.222 3.898 4.120 -0.000 0.000 0.256 5 V C 2.189 178.209 176.094 -0.123 0.000 1.082 5 V CA 1.460 63.703 62.300 -0.096 0.000 1.101 5 V CB -0.354 31.427 31.823 -0.070 0.000 0.693 5 V HN 0.535 nan 8.190 nan 0.000 0.479 6 K N -0.050 120.297 120.400 -0.088 0.000 2.211 6 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 6 K C 2.079 178.618 176.600 -0.103 0.000 1.050 6 K CA 1.105 57.355 56.287 -0.060 0.000 0.945 6 K CB -0.076 32.408 32.500 -0.027 0.000 0.732 6 K HN 0.482 nan 8.250 nan 0.000 0.451 7 K N -0.391 119.857 120.400 -0.255 0.000 2.214 7 K HA 0.029 4.349 4.320 -0.000 0.000 0.201 7 K C 0.225 176.523 176.600 -0.504 0.000 1.049 7 K CA 0.622 56.632 56.287 -0.461 0.000 0.978 7 K CB 0.373 32.387 32.500 -0.811 0.000 0.842 7 K HN 0.091 nan 8.250 nan 0.000 0.474 8 Y N 1.054 121.295 120.300 -0.099 0.000 2.806 8 Y HA 0.204 4.754 4.550 -0.000 0.000 0.364 8 Y C -2.081 173.333 175.900 -0.810 0.000 1.101 8 Y CA -2.448 55.419 58.100 -0.388 0.000 1.256 8 Y CB 0.571 38.684 38.460 -0.579 0.000 1.363 8 Y HN 0.037 nan 8.280 nan 0.000 0.592 9 P HA -0.310 nan 4.420 nan 0.000 0.217 9 P C 1.586 178.415 177.300 -0.785 0.000 1.162 9 P CA 2.010 64.677 63.100 -0.721 0.000 0.901 9 P CB -0.144 30.859 31.700 -1.162 0.000 0.793 10 F N -1.507 117.840 119.950 -1.005 0.000 2.271 10 F HA -0.195 4.331 4.527 -0.000 0.000 0.302 10 F C 2.035 177.723 175.800 -0.186 0.000 1.063 10 F CA 0.766 58.404 58.000 -0.604 0.000 1.362 10 F CB -2.033 36.666 39.000 -0.502 0.000 1.060 10 F HN -0.115 nan 8.300 nan 0.000 0.521 11 I N -0.003 120.202 120.570 -0.608 0.000 2.151 11 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 11 I C 1.244 177.312 176.117 -0.082 0.000 1.080 11 I CA 1.352 62.476 61.300 -0.294 0.000 1.339 11 I CB -0.315 37.489 38.000 -0.328 0.000 1.039 11 I HN -0.001 nan 8.210 nan 0.000 0.409 12 K N 1.452 121.816 120.400 -0.059 0.000 2.174 12 K HA 0.179 4.499 4.320 -0.000 0.000 0.275 12 K C -0.012 176.665 176.600 0.129 0.000 1.015 12 K CA -0.112 56.191 56.287 0.028 0.000 0.933 12 K CB 1.219 33.730 32.500 0.018 0.000 1.025 12 K HN 0.107 nan 8.250 nan 0.000 0.463 13 S N 2.332 118.067 115.700 0.059 0.000 2.565 13 S HA 0.058 4.528 4.470 -0.000 0.000 0.276 13 S C 1.319 175.819 174.600 -0.167 0.000 1.326 13 S CA -0.629 57.581 58.200 0.015 0.000 1.045 13 S CB 0.584 63.784 63.200 -0.001 0.000 0.918 13 S HN 0.562 nan 8.310 nan 0.000 0.505 14 L N 2.678 123.603 121.223 -0.496 0.000 2.043 14 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 14 L C 1.703 178.398 176.870 -0.292 0.000 1.075 14 L CA 2.162 56.555 54.840 -0.744 0.000 0.752 14 L CB -0.881 40.609 42.059 -0.948 0.000 0.891 14 L HN 0.769 nan 8.230 nan 0.000 0.432 15 D N -0.496 119.797 120.400 -0.178 0.000 2.219 15 D HA -0.154 4.486 4.640 -0.000 0.000 0.205 15 D C 1.747 178.019 176.300 -0.047 0.000 0.970 15 D CA 1.156 55.103 54.000 -0.087 0.000 0.851 15 D CB -0.167 40.599 40.800 -0.057 0.000 0.943 15 D HN 0.450 nan 8.370 nan 0.000 0.488 16 D N -0.048 120.324 120.400 -0.047 0.000 2.183 16 D HA -0.116 4.524 4.640 -0.000 0.000 0.203 16 D C 1.940 178.241 176.300 0.002 0.000 0.969 16 D CA 0.722 54.711 54.000 -0.018 0.000 0.842 16 D CB 0.063 40.854 40.800 -0.015 0.000 0.957 16 D HN 0.163 nan 8.370 nan 0.000 0.484 17 E N 0.211 120.410 120.200 -0.001 0.000 2.076 17 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 17 E C 2.018 178.717 176.600 0.164 0.000 0.979 17 E CA 0.497 56.938 56.400 0.068 0.000 0.807 17 E CB -0.273 29.458 29.700 0.052 0.000 0.761 17 E HN 0.189 nan 8.360 nan 0.000 0.454 18 L N 0.417 121.691 121.223 0.085 0.000 2.191 18 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 18 L C 2.298 179.271 176.870 0.172 0.000 1.103 18 L CA 1.204 56.120 54.840 0.127 0.000 0.769 18 L CB -0.301 41.761 42.059 0.005 0.000 0.908 18 L HN 0.164 nan 8.230 nan 0.000 0.438 19 K N 0.765 121.217 120.400 0.087 0.000 2.020 19 K HA -0.221 4.098 4.320 -0.000 0.000 0.212 19 K C 1.805 178.425 176.600 0.034 0.000 1.050 19 K CA 1.872 58.188 56.287 0.048 0.000 0.929 19 K CB -0.126 32.383 32.500 0.014 0.000 0.714 19 K HN 0.341 nan 8.250 nan 0.000 0.443 20 K N -0.295 120.100 120.400 -0.009 0.000 2.585 20 K HA -0.147 4.173 4.320 -0.000 0.000 0.194 20 K C 0.834 177.243 176.600 -0.317 0.000 1.037 20 K CA 1.220 57.405 56.287 -0.169 0.000 0.964 20 K CB -0.131 32.217 32.500 -0.253 0.000 0.787 20 K HN 0.270 nan 8.250 nan 0.000 0.488 21 Y N 0.037 120.334 120.300 -0.005 0.000 2.444 21 Y HA 0.260 4.810 4.550 -0.000 0.000 0.249 21 Y C 1.168 177.066 175.900 -0.003 0.000 1.134 21 Y CA 0.095 58.194 58.100 -0.002 0.000 1.261 21 Y CB 1.443 39.902 38.460 -0.001 0.000 1.143 21 Y HN 0.235 nan 8.280 nan 0.000 0.523 22 G N -0.741 108.120 108.800 0.102 0.000 2.320 22 G HA2 0.317 4.277 3.960 -0.000 0.000 0.274 22 G HA3 0.317 4.277 3.960 -0.000 0.000 0.274 22 G C -0.932 173.996 174.900 0.047 0.000 1.324 22 G CA -0.532 44.605 45.100 0.061 0.000 0.957 22 G HN 0.303 nan 8.290 nan 0.000 0.481 23 G N -1.763 107.056 108.800 0.032 0.000 2.513 23 G HA2 0.709 4.669 3.960 -0.000 0.000 0.317 23 G HA3 0.709 4.669 3.960 -0.000 0.000 0.317 23 G C 0.997 175.908 174.900 0.018 0.000 1.277 23 G CA 1.088 46.201 45.100 0.021 0.000 0.955 23 G HN 2.436 nan 8.290 nan 0.000 0.484 24 G N 0.888 109.695 108.800 0.013 0.000 2.162 24 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 24 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 24 G C 0.485 175.389 174.900 0.006 0.000 0.976 24 G CA 0.164 45.268 45.100 0.007 0.000 0.655 24 G HN 0.722 nan 8.290 nan 0.000 0.533 25 I N 2.286 122.866 120.570 0.016 0.000 2.662 25 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 25 I C 1.352 177.463 176.117 -0.010 0.000 1.161 25 I CA 0.515 61.823 61.300 0.013 0.000 1.415 25 I CB -0.008 38.020 38.000 0.048 0.000 1.385 25 I HN 0.405 nan 8.210 nan 0.000 0.552 26 T N 4.196 118.736 114.554 -0.023 0.000 2.895 26 T HA 0.370 4.720 4.350 -0.000 0.000 0.283 26 T C 0.983 175.651 174.700 -0.052 0.000 1.014 26 T CA -0.813 61.267 62.100 -0.033 0.000 1.037 26 T CB 1.580 70.434 68.868 -0.024 0.000 1.006 26 T HN 0.379 nan 8.240 nan 0.000 0.468 27 L N 3.156 124.345 121.223 -0.057 0.000 2.013 27 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 27 L C 2.874 179.711 176.870 -0.055 0.000 1.073 27 L CA 3.083 57.883 54.840 -0.066 0.000 0.753 27 L CB -1.394 40.638 42.059 -0.046 0.000 0.890 27 L HN 1.081 nan 8.230 nan 0.000 0.432 28 T N -3.932 110.600 114.554 -0.038 0.000 2.720 28 T HA -0.228 4.121 4.350 -0.000 0.000 0.268 28 T C 1.721 176.401 174.700 -0.035 0.000 1.037 28 T CA 1.457 63.538 62.100 -0.031 0.000 1.144 28 T CB -0.754 68.101 68.868 -0.022 0.000 0.864 28 T HN 0.366 nan 8.240 nan 0.000 0.444 29 D N 1.490 121.868 120.400 -0.036 0.000 2.106 29 D HA -0.048 4.592 4.640 -0.000 0.000 0.191 29 D C 2.207 178.478 176.300 -0.048 0.000 0.997 29 D CA 1.143 55.123 54.000 -0.034 0.000 0.834 29 D CB -0.486 40.297 40.800 -0.027 0.000 0.956 29 D HN 0.395 nan 8.370 nan 0.000 0.448 30 L N 0.226 121.399 121.223 -0.084 0.000 1.994 30 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 30 L C 2.693 179.517 176.870 -0.077 0.000 1.071 30 L CA 0.759 55.527 54.840 -0.120 0.000 0.745 30 L CB -0.590 41.331 42.059 -0.229 0.000 0.892 30 L HN 0.095 nan 8.230 nan 0.000 0.431 31 L N -0.266 120.920 121.223 -0.063 0.000 2.013 31 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 31 L C 2.651 179.506 176.870 -0.024 0.000 1.073 31 L CA 1.483 56.300 54.840 -0.037 0.000 0.753 31 L CB -0.564 41.477 42.059 -0.029 0.000 0.890 31 L HN 0.335 nan 8.230 nan 0.000 0.432 32 L N -0.276 120.933 121.223 -0.023 0.000 2.127 32 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 32 L C 2.073 178.937 176.870 -0.011 0.000 1.089 32 L CA 1.244 56.075 54.840 -0.015 0.000 0.757 32 L CB -0.339 41.712 42.059 -0.014 0.000 0.899 32 L HN 0.478 nan 8.230 nan 0.000 0.434 33 N N -1.560 117.131 118.700 -0.015 0.000 2.368 33 N HA -0.015 4.725 4.740 -0.000 0.000 0.178 33 N C 0.803 176.311 175.510 -0.003 0.000 1.076 33 N CA 0.116 53.162 53.050 -0.007 0.000 0.889 33 N CB 0.520 39.005 38.487 -0.004 0.000 1.040 33 N HN 0.040 nan 8.380 nan 0.000 0.463 34 S N 0.387 116.080 115.700 -0.012 0.000 2.576 34 S HA 0.153 4.623 4.470 -0.000 0.000 0.276 34 S C 1.490 176.095 174.600 0.009 0.000 1.339 34 S CA -0.111 58.088 58.200 -0.002 0.000 1.039 34 S CB 1.008 64.201 63.200 -0.013 0.000 0.902 34 S HN 0.421 nan 8.310 nan 0.000 0.516 35 T N 0.449 115.014 114.554 0.019 0.000 3.053 35 T HA -0.012 4.338 4.350 -0.000 0.000 0.236 35 T C 2.044 176.761 174.700 0.029 0.000 0.996 35 T CA 0.953 63.065 62.100 0.021 0.000 1.185 35 T CB -1.413 67.468 68.868 0.022 0.000 0.892 35 T HN 0.733 nan 8.240 nan 0.000 0.432 36 T N 1.924 116.502 114.554 0.040 0.000 2.708 36 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 36 T C 2.044 176.786 174.700 0.070 0.000 1.037 36 T CA 1.040 63.174 62.100 0.056 0.000 1.146 36 T CB -1.139 67.772 68.868 0.071 0.000 0.865 36 T HN 0.297 nan 8.240 nan 0.000 0.435 37 L N 0.722 121.984 121.223 0.066 0.000 1.980 37 L HA -0.172 4.168 4.340 -0.000 0.000 0.232 37 L C 2.928 179.830 176.870 0.052 0.000 1.092 37 L CA 2.080 56.959 54.840 0.065 0.000 0.808 37 L CB -0.829 41.251 42.059 0.035 0.000 0.908 37 L HN 0.266 nan 8.230 nan 0.000 0.442 38 I N -0.255 120.332 120.570 0.029 0.000 2.236 38 I HA -0.349 3.821 4.170 -0.000 0.000 0.249 38 I C 2.092 178.224 176.117 0.025 0.000 1.102 38 I CA 1.631 62.941 61.300 0.017 0.000 1.365 38 I CB -0.731 37.273 38.000 0.007 0.000 1.051 38 I HN 0.425 nan 8.210 nan 0.000 0.420 39 D N 0.311 120.734 120.400 0.037 0.000 2.149 39 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 39 D C 2.281 178.620 176.300 0.066 0.000 0.972 39 D CA 0.902 54.926 54.000 0.041 0.000 0.835 39 D CB -0.177 40.645 40.800 0.037 0.000 0.966 39 D HN 0.430 nan 8.370 nan 0.000 0.476 40 Q N 0.378 120.241 119.800 0.104 0.000 2.124 40 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 40 Q C 2.152 178.237 176.000 0.142 0.000 0.977 40 Q CA 1.362 57.277 55.803 0.187 0.000 0.850 40 Q CB -0.062 28.862 28.738 0.310 0.000 0.901 40 Q HN 0.205 nan 8.270 nan 0.000 0.429 41 A N 1.583 124.446 122.820 0.072 0.000 1.841 41 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 41 A C 1.951 179.536 177.584 0.003 0.000 1.195 41 A CA 1.487 53.532 52.037 0.014 0.000 0.611 41 A CB -0.400 18.588 19.000 -0.021 0.000 0.835 41 A HN 0.157 nan 8.150 nan 0.000 0.443 42 K N -0.550 119.854 120.400 0.007 0.000 2.089 42 K HA -0.268 4.051 4.320 -0.000 0.000 0.210 42 K C 1.880 178.492 176.600 0.020 0.000 1.048 42 K CA 1.856 58.145 56.287 0.003 0.000 0.926 42 K CB -0.260 32.245 32.500 0.008 0.000 0.714 42 K HN 0.617 nan 8.250 nan 0.000 0.448 43 D N 0.452 120.877 120.400 0.042 0.000 2.088 43 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 43 D C 1.845 178.183 176.300 0.063 0.000 0.992 43 D CA 1.519 55.549 54.000 0.051 0.000 0.831 43 D CB -0.003 40.837 40.800 0.066 0.000 0.973 43 D HN 0.047 nan 8.370 nan 0.000 0.447 44 R N -0.142 120.411 120.500 0.088 0.000 2.136 44 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 44 R C 2.610 178.987 176.300 0.128 0.000 1.131 44 R CA 1.678 57.852 56.100 0.122 0.000 0.937 44 R CB -0.597 29.785 30.300 0.137 0.000 0.863 44 R HN 0.375 nan 8.270 nan 0.000 0.435 45 I N 0.812 121.405 120.570 0.038 0.000 2.530 45 I HA -0.289 3.881 4.170 -0.000 0.000 0.257 45 I C 2.192 178.340 176.117 0.050 0.000 1.179 45 I CA 1.147 62.454 61.300 0.012 0.000 1.440 45 I CB -0.280 37.683 38.000 -0.062 0.000 1.087 45 I HN 0.317 nan 8.210 nan 0.000 0.440 46 Q N 0.747 120.576 119.800 0.047 0.000 2.084 46 Q HA -0.053 4.287 4.340 -0.000 0.000 0.194 46 Q C 2.084 178.114 176.000 0.050 0.000 0.969 46 Q CA 0.985 56.812 55.803 0.040 0.000 0.829 46 Q CB -0.302 28.453 28.738 0.029 0.000 0.904 46 Q HN 0.389 nan 8.270 nan 0.000 0.464 47 K N 0.438 120.872 120.400 0.056 0.000 2.293 47 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 47 K C 2.026 178.662 176.600 0.059 0.000 1.045 47 K CA 1.726 58.042 56.287 0.049 0.000 0.933 47 K CB -0.091 32.435 32.500 0.045 0.000 0.736 47 K HN 0.393 nan 8.250 nan 0.000 0.463 48 T N -1.706 112.903 114.554 0.093 0.000 2.953 48 T HA 0.033 4.383 4.350 -0.000 0.000 0.247 48 T C 1.781 176.527 174.700 0.078 0.000 1.029 48 T CA 0.198 62.361 62.100 0.104 0.000 1.144 48 T CB 0.105 69.090 68.868 0.196 0.000 0.870 48 T HN -0.056 nan 8.240 nan 0.000 0.446 49 K N 1.403 121.846 120.400 0.071 0.000 2.218 49 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 49 K C 2.703 179.323 176.600 0.033 0.000 1.046 49 K CA 1.751 58.066 56.287 0.046 0.000 0.933 49 K CB -0.313 32.207 32.500 0.034 0.000 0.728 49 K HN 0.658 nan 8.250 nan 0.000 0.454 50 S N -1.373 114.347 115.700 0.033 0.000 2.404 50 S HA 0.055 4.525 4.470 -0.000 0.000 0.223 50 S C 1.092 175.705 174.600 0.022 0.000 1.040 50 S CA 0.891 59.105 58.200 0.023 0.000 0.957 50 S CB 0.449 63.662 63.200 0.021 0.000 0.826 50 S HN 0.327 nan 8.310 nan 0.000 0.491 51 G N 1.420 110.238 108.800 0.030 0.000 2.580 51 G HA2 0.016 3.976 3.960 -0.000 0.000 0.204 51 G HA3 0.016 3.976 3.960 -0.000 0.000 0.204 51 G C -1.046 173.870 174.900 0.026 0.000 1.107 51 G CA -0.150 44.967 45.100 0.029 0.000 0.881 51 G HN 0.507 nan 8.290 nan 0.000 0.497 52 D N 0.296 120.711 120.400 0.026 0.000 2.433 52 D HA 0.426 5.066 4.640 -0.000 0.000 0.236 52 D C 0.505 176.810 176.300 0.008 0.000 1.026 52 D CA -0.562 53.448 54.000 0.016 0.000 0.884 52 D CB 1.135 41.942 40.800 0.012 0.000 1.384 52 D HN 0.389 nan 8.370 nan 0.000 0.477 53 E N 0.579 120.778 120.200 -0.002 0.000 2.608 53 E HA 0.006 4.356 4.350 -0.000 0.000 0.259 53 E C -0.091 176.477 176.600 -0.053 0.000 0.951 53 E CA 0.337 56.721 56.400 -0.027 0.000 0.945 53 E CB 0.618 30.303 29.700 -0.025 0.000 0.916 53 E HN 0.213 nan 8.360 nan 0.000 0.477 54 L N 5.845 127.009 121.223 -0.099 0.000 2.305 54 L HA 0.257 4.597 4.340 -0.000 0.000 0.281 54 L C -1.792 174.953 176.870 -0.208 0.000 1.085 54 L CA -2.119 52.645 54.840 -0.126 0.000 0.813 54 L CB 0.584 42.549 42.059 -0.156 0.000 1.157 54 L HN 0.339 nan 8.230 nan 0.000 0.436 55 P HA 0.106 nan 4.420 nan 0.000 0.276 55 P C -0.754 176.437 177.300 -0.181 0.000 1.235 55 P CA -0.284 62.748 63.100 -0.112 0.000 0.772 55 P CB 0.401 32.080 31.700 -0.035 0.000 0.871 56 H N 1.210 120.213 119.070 -0.113 0.000 2.998 56 H HA -0.056 4.500 4.556 -0.000 0.000 0.353 56 H C 0.861 176.163 175.328 -0.044 0.000 1.099 56 H CA 0.828 56.788 56.048 -0.146 0.000 1.393 56 H CB 0.003 29.706 29.762 -0.100 0.000 1.343 56 H HN 0.453 nan 8.280 nan 0.000 0.609 57 Y N 0.751 121.102 120.300 0.084 0.000 2.509 57 Y HA -0.145 4.405 4.550 -0.000 0.000 0.293 57 Y C 2.078 178.110 175.900 0.221 0.000 1.133 57 Y CA 0.482 58.661 58.100 0.131 0.000 1.283 57 Y CB 0.080 38.508 38.460 -0.052 0.000 1.001 57 Y HN 0.368 nan 8.280 nan 0.000 0.555 58 V N -0.543 119.512 119.914 0.235 0.000 2.913 58 V HA -0.231 3.889 4.120 -0.000 0.000 0.260 58 V C 2.125 178.299 176.094 0.134 0.000 1.098 58 V CA 1.795 64.176 62.300 0.136 0.000 1.121 58 V CB -0.775 31.064 31.823 0.026 0.000 0.714 58 V HN 0.528 nan 8.190 nan 0.000 0.487 59 S N -1.430 114.356 115.700 0.144 0.000 2.603 59 S HA 0.040 4.510 4.470 -0.000 0.000 0.229 59 S C 0.397 174.922 174.600 -0.126 0.000 0.972 59 S CA 0.073 58.260 58.200 -0.022 0.000 0.935 59 S CB -0.415 62.716 63.200 -0.115 0.000 0.769 59 S HN 0.532 nan 8.310 nan 0.000 0.536 60 Y N 0.872 121.204 120.300 0.055 0.000 2.568 60 Y HA 0.531 5.081 4.550 -0.000 0.000 0.327 60 Y C 1.372 177.315 175.900 0.072 0.000 1.163 60 Y CA -1.294 56.850 58.100 0.074 0.000 1.219 60 Y CB 0.753 39.291 38.460 0.130 0.000 1.308 60 Y HN -0.060 nan 8.280 nan 0.000 0.503 61 N N 0.274 119.119 118.700 0.242 0.000 2.305 61 N HA -0.023 4.717 4.740 -0.000 0.000 0.179 61 N C -0.434 175.181 175.510 0.176 0.000 1.019 61 N CA 0.924 54.070 53.050 0.161 0.000 0.869 61 N CB 0.233 38.793 38.487 0.122 0.000 1.000 61 N HN 0.673 nan 8.380 nan 0.000 0.431 62 E N 0.448 120.778 120.200 0.216 0.000 3.588 62 E HA 0.170 4.520 4.350 -0.000 0.000 0.213 62 E C -1.851 174.860 176.600 0.185 0.000 1.168 62 E CA -1.587 54.926 56.400 0.188 0.000 1.254 62 E CB 1.404 31.212 29.700 0.180 0.000 1.302 62 E HN 0.131 nan 8.360 nan 0.000 0.429 63 P HA -0.289 nan 4.420 nan 0.000 0.214 63 P C 1.522 178.866 177.300 0.074 0.000 1.172 63 P CA 1.116 64.315 63.100 0.164 0.000 0.925 63 P CB 0.150 31.936 31.700 0.144 0.000 0.793 64 V N -0.455 119.498 119.914 0.065 0.000 2.324 64 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 64 V C 2.689 178.962 176.094 0.298 0.000 1.060 64 V CA 1.800 64.181 62.300 0.135 0.000 1.042 64 V CB -1.376 30.535 31.823 0.145 0.000 0.650 64 V HN 0.067 nan 8.190 nan 0.000 0.450 65 L N -0.464 120.884 121.223 0.209 0.000 2.141 65 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 65 L C 2.385 179.355 176.870 0.167 0.000 1.094 65 L CA 0.967 55.913 54.840 0.176 0.000 0.763 65 L CB -0.435 41.677 42.059 0.088 0.000 0.908 65 L HN 0.247 nan 8.230 nan 0.000 0.437 66 V N -0.836 119.165 119.914 0.145 0.000 2.453 66 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 66 V C 2.172 178.361 176.094 0.158 0.000 1.048 66 V CA 1.542 63.901 62.300 0.100 0.000 1.049 66 V CB -0.688 31.107 31.823 -0.047 0.000 0.672 66 V HN 0.299 nan 8.190 nan 0.000 0.457 67 F N 0.872 120.828 119.950 0.009 0.000 2.026 67 F HA -0.245 4.282 4.527 -0.000 0.000 0.296 67 F C 2.320 178.068 175.800 -0.088 0.000 1.133 67 F CA 1.860 59.794 58.000 -0.110 0.000 1.188 67 F CB -0.667 38.037 39.000 -0.493 0.000 0.968 67 F HN 0.143 nan 8.300 nan 0.000 0.476 68 Y N 0.698 121.041 120.300 0.071 0.000 2.384 68 Y HA -0.224 4.326 4.550 -0.000 0.000 0.289 68 Y C 2.697 178.541 175.900 -0.092 0.000 1.152 68 Y CA 1.708 59.783 58.100 -0.041 0.000 1.258 68 Y CB -1.101 37.402 38.460 0.072 0.000 0.979 68 Y HN 0.256 nan 8.280 nan 0.000 0.549 69 T N -4.011 110.581 114.554 0.062 0.000 2.896 69 T HA -0.165 4.185 4.350 -0.000 0.000 0.263 69 T C 2.001 176.659 174.700 -0.070 0.000 1.050 69 T CA 1.363 63.467 62.100 0.007 0.000 1.140 69 T CB -0.967 67.914 68.868 0.022 0.000 0.877 69 T HN 0.450 nan 8.240 nan 0.000 0.457 70 T N 0.837 115.320 114.554 -0.119 0.000 2.915 70 T HA 0.128 4.478 4.350 -0.000 0.000 0.269 70 T C 1.991 176.501 174.700 -0.317 0.000 1.071 70 T CA 0.445 62.417 62.100 -0.213 0.000 1.132 70 T CB -0.721 68.024 68.868 -0.205 0.000 0.878 70 T HN 0.346 nan 8.240 nan 0.000 0.479 71 L N -0.072 120.959 121.223 -0.319 0.000 2.044 71 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 71 L C 2.631 179.402 176.870 -0.165 0.000 1.075 71 L CA 1.108 55.772 54.840 -0.293 0.000 0.747 71 L CB -0.610 41.241 42.059 -0.348 0.000 0.903 71 L HN 0.310 nan 8.230 nan 0.000 0.435 72 L N -0.370 120.792 121.223 -0.101 0.000 2.191 72 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 72 L C 2.481 179.309 176.870 -0.070 0.000 1.103 72 L CA 1.828 56.635 54.840 -0.055 0.000 0.769 72 L CB -0.400 41.648 42.059 -0.018 0.000 0.908 72 L HN 0.203 nan 8.230 nan 0.000 0.438 73 S N -0.656 114.985 115.700 -0.098 0.000 2.362 73 S HA -0.088 4.382 4.470 -0.000 0.000 0.221 73 S C 1.992 176.529 174.600 -0.106 0.000 1.032 73 S CA 1.189 59.334 58.200 -0.093 0.000 0.973 73 S CB -0.837 62.303 63.200 -0.101 0.000 0.849 73 S HN 0.463 nan 8.310 nan 0.000 0.465 74 L N 1.560 122.688 121.223 -0.158 0.000 2.042 74 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 74 L C 3.017 179.834 176.870 -0.089 0.000 1.076 74 L CA 1.308 56.058 54.840 -0.149 0.000 0.749 74 L CB -0.783 41.147 42.059 -0.214 0.000 0.893 74 L HN 0.426 nan 8.230 nan 0.000 0.432 75 A N 0.151 122.923 122.820 -0.081 0.000 1.883 75 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 75 A C 2.148 179.708 177.584 -0.039 0.000 1.186 75 A CA 1.849 53.856 52.037 -0.050 0.000 0.624 75 A CB -0.679 18.296 19.000 -0.042 0.000 0.822 75 A HN 0.400 nan 8.150 nan 0.000 0.444 76 I N -0.450 120.094 120.570 -0.042 0.000 2.353 76 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 76 I C 2.256 178.355 176.117 -0.031 0.000 1.119 76 I CA 0.669 61.950 61.300 -0.033 0.000 1.417 76 I CB -0.255 37.726 38.000 -0.032 0.000 1.078 76 I HN 0.278 nan 8.210 nan 0.000 0.421 77 L N 0.202 121.402 121.223 -0.039 0.000 2.042 77 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 77 L C 0.505 177.360 176.870 -0.024 0.000 1.076 77 L CA 0.910 55.730 54.840 -0.033 0.000 0.749 77 L CB -0.595 41.438 42.059 -0.043 0.000 0.893 77 L HN 0.364 nan 8.230 nan 0.000 0.432 78 N N 0.288 118.973 118.700 -0.025 0.000 2.806 78 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 78 N C -0.771 174.731 175.510 -0.012 0.000 1.081 78 N CA 0.633 53.673 53.050 -0.017 0.000 0.680 78 N CB -1.207 37.272 38.487 -0.014 0.000 0.941 78 N HN 0.312 nan 8.380 nan 0.000 0.554 79 D N -0.263 120.129 120.400 -0.012 0.000 2.408 79 D HA 0.383 5.023 4.640 -0.000 0.000 0.261 79 D C 1.267 177.568 176.300 0.002 0.000 1.190 79 D CA -0.534 53.464 54.000 -0.005 0.000 0.910 79 D CB 0.624 41.422 40.800 -0.005 0.000 1.097 79 D HN -0.065 nan 8.370 nan 0.000 0.522 80 V N 3.888 123.804 119.914 0.003 0.000 2.324 80 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 80 V C 2.519 178.624 176.094 0.018 0.000 1.060 80 V CA 1.740 64.045 62.300 0.009 0.000 1.042 80 V CB -0.561 31.265 31.823 0.005 0.000 0.650 80 V HN 0.508 nan 8.190 nan 0.000 0.450 81 K N -0.037 120.371 120.400 0.015 0.000 2.063 81 K HA -0.231 4.088 4.320 -0.000 0.000 0.208 81 K C 2.156 178.776 176.600 0.034 0.000 1.048 81 K CA 1.966 58.264 56.287 0.019 0.000 0.928 81 K CB -0.230 32.276 32.500 0.011 0.000 0.713 81 K HN 0.416 nan 8.250 nan 0.000 0.442 82 L N 1.104 122.347 121.223 0.034 0.000 2.072 82 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 82 L C 1.938 178.861 176.870 0.089 0.000 1.079 82 L CA 1.301 56.173 54.840 0.053 0.000 0.752 82 L CB -0.161 41.913 42.059 0.026 0.000 0.906 82 L HN 0.196 nan 8.230 nan 0.000 0.436 83 I N -0.242 120.364 120.570 0.060 0.000 2.208 83 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 83 I C 2.738 178.929 176.117 0.123 0.000 1.097 83 I CA 1.798 63.146 61.300 0.080 0.000 1.363 83 I CB -0.422 37.599 38.000 0.034 0.000 1.051 83 I HN 0.351 nan 8.210 nan 0.000 0.413 84 R N 1.263 121.816 120.500 0.087 0.000 2.062 84 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 84 R C 2.451 178.821 176.300 0.117 0.000 1.128 84 R CA 1.265 57.417 56.100 0.086 0.000 0.960 84 R CB -0.295 30.037 30.300 0.053 0.000 0.855 84 R HN 0.152 nan 8.270 nan 0.000 0.432 85 R N -0.810 119.754 120.500 0.106 0.000 2.091 85 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 85 R C 2.194 178.591 176.300 0.163 0.000 1.136 85 R CA 1.976 58.142 56.100 0.110 0.000 0.959 85 R CB -0.513 29.837 30.300 0.083 0.000 0.856 85 R HN 0.331 nan 8.270 nan 0.000 0.437 86 Y N 0.676 121.016 120.300 0.066 0.000 2.109 86 Y HA -0.179 4.371 4.550 -0.000 0.000 0.285 86 Y C 2.211 178.163 175.900 0.087 0.000 1.131 86 Y CA 1.417 59.556 58.100 0.064 0.000 1.121 86 Y CB -0.555 37.922 38.460 0.028 0.000 0.987 86 Y HN 0.057 nan 8.280 nan 0.000 0.495 87 A N -0.665 122.205 122.820 0.083 0.000 1.986 87 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 87 A C 2.149 179.703 177.584 -0.050 0.000 1.171 87 A CA 1.934 53.967 52.037 -0.007 0.000 0.640 87 A CB -1.550 17.487 19.000 0.062 0.000 0.811 87 A HN 0.775 nan 8.150 nan 0.000 0.451 88 Y N 0.124 120.384 120.300 -0.066 0.000 2.153 88 Y HA 0.024 4.574 4.550 -0.000 0.000 0.289 88 Y C 2.676 178.534 175.900 -0.070 0.000 1.127 88 Y CA 1.395 59.466 58.100 -0.047 0.000 1.131 88 Y CB -0.476 37.972 38.460 -0.019 0.000 0.995 88 Y HN 0.291 nan 8.280 nan 0.000 0.505 89 A N -0.009 122.869 122.820 0.096 0.000 1.933 89 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 89 A C 2.044 179.519 177.584 -0.181 0.000 1.175 89 A CA 1.970 54.002 52.037 -0.009 0.000 0.628 89 A CB -0.854 18.141 19.000 -0.008 0.000 0.814 89 A HN 0.597 nan 8.150 nan 0.000 0.444 90 E N 0.193 120.198 120.200 -0.324 0.000 2.017 90 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 90 E C 2.107 178.765 176.600 0.096 0.000 0.997 90 E CA 1.745 58.019 56.400 -0.210 0.000 0.804 90 E CB -0.522 28.972 29.700 -0.343 0.000 0.757 90 E HN 0.450 nan 8.360 nan 0.000 0.448 91 A N 0.990 123.803 122.820 -0.011 0.000 1.917 91 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 91 A C 2.181 179.757 177.584 -0.013 0.000 1.182 91 A CA 2.175 54.210 52.037 -0.003 0.000 0.633 91 A CB -0.746 18.144 19.000 -0.183 0.000 0.819 91 A HN 0.306 nan 8.150 nan 0.000 0.448 92 K N -0.603 119.688 120.400 -0.182 0.000 2.020 92 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 92 K C 2.391 178.980 176.600 -0.018 0.000 1.050 92 K CA 1.884 58.088 56.287 -0.140 0.000 0.929 92 K CB -0.252 32.146 32.500 -0.170 0.000 0.714 92 K HN 0.599 nan 8.250 nan 0.000 0.443 93 Q N 0.129 119.894 119.800 -0.059 0.000 2.045 93 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 93 Q C 1.997 177.970 176.000 -0.045 0.000 0.991 93 Q CA 2.074 57.779 55.803 -0.163 0.000 0.851 93 Q CB -0.358 28.175 28.738 -0.341 0.000 0.911 93 Q HN 0.418 nan 8.270 nan 0.000 0.418 94 F N 0.693 120.684 119.950 0.068 0.000 2.250 94 F HA -0.141 4.386 4.527 0.000 0.000 0.301 94 F C 2.697 178.614 175.800 0.194 0.000 1.077 94 F CA 1.283 59.409 58.000 0.210 0.000 1.348 94 F CB -0.116 39.024 39.000 0.233 0.000 1.040 94 F HN 0.094 nan 8.300 nan 0.000 0.509 95 R N 0.054 120.716 120.500 0.271 0.000 2.082 95 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 95 R C 2.391 178.835 176.300 0.240 0.000 1.136 95 R CA 1.905 58.113 56.100 0.180 0.000 0.935 95 R CB -0.840 29.540 30.300 0.134 0.000 0.842 95 R HN 0.182 nan 8.270 nan 0.000 0.430 96 S N 1.350 117.213 115.700 0.271 0.000 2.381 96 S HA -0.218 4.252 4.470 -0.000 0.000 0.230 96 S C 1.983 176.756 174.600 0.288 0.000 1.052 96 S CA 1.398 59.779 58.200 0.301 0.000 1.068 96 S CB -0.417 62.956 63.200 0.289 0.000 0.918 96 S HN 0.242 nan 8.310 nan 0.000 0.448 97 L N 0.465 121.873 121.223 0.308 0.000 2.017 97 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 97 L C 2.319 179.352 176.870 0.270 0.000 1.073 97 L CA 1.146 56.133 54.840 0.245 0.000 0.745 97 L CB -0.524 41.708 42.059 0.289 0.000 0.894 97 L HN 0.285 nan 8.230 nan 0.000 0.432 98 L N -1.373 120.019 121.223 0.283 0.000 2.083 98 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 98 L C 2.376 179.291 176.870 0.075 0.000 1.083 98 L CA 0.900 55.831 54.840 0.152 0.000 0.752 98 L CB -0.790 41.290 42.059 0.034 0.000 0.899 98 L HN 0.285 nan 8.230 nan 0.000 0.433 99 H N -0.308 118.827 119.070 0.108 0.000 2.566 99 H HA -0.061 4.495 4.556 -0.000 0.000 0.285 99 H C 1.443 176.811 175.328 0.065 0.000 1.041 99 H CA 1.493 57.586 56.048 0.076 0.000 1.207 99 H CB -0.103 29.701 29.762 0.071 0.000 1.353 99 H HN 0.472 nan 8.280 nan 0.000 0.604 100 T N -3.618 111.039 114.554 0.170 0.000 3.192 100 T HA 0.143 4.493 4.350 -0.000 0.000 0.295 100 T C 0.350 175.110 174.700 0.100 0.000 0.947 100 T CA -0.470 61.700 62.100 0.117 0.000 0.916 100 T CB 0.901 69.820 68.868 0.085 0.000 1.169 100 T HN -0.100 nan 8.240 nan 0.000 0.540 101 E N 2.115 122.379 120.200 0.107 0.000 2.318 101 E HA 0.501 4.851 4.350 -0.000 0.000 0.265 101 E C -0.026 176.617 176.600 0.070 0.000 1.069 101 E CA -0.634 55.824 56.400 0.098 0.000 0.893 101 E CB 0.598 30.360 29.700 0.103 0.000 1.076 101 E HN 0.217 nan 8.360 nan 0.000 0.414 102 N N 1.127 119.866 118.700 0.065 0.000 2.354 102 N HA 0.001 4.741 4.740 -0.000 0.000 0.246 102 N C 0.784 176.332 175.510 0.064 0.000 1.285 102 N CA -0.010 53.077 53.050 0.062 0.000 0.925 102 N CB 0.458 38.978 38.487 0.055 0.000 1.174 102 N HN 0.534 nan 8.380 nan 0.000 0.478 103 E N 0.843 121.099 120.200 0.094 0.000 2.015 103 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 103 E C 1.058 177.723 176.600 0.108 0.000 0.991 103 E CA 1.152 57.642 56.400 0.150 0.000 0.802 103 E CB 0.072 29.894 29.700 0.203 0.000 0.759 103 E HN 0.537 nan 8.360 nan 0.000 0.447 104 E N 0.275 120.525 120.200 0.083 0.000 2.130 104 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 104 E C 1.878 178.492 176.600 0.024 0.000 0.998 104 E CA 0.993 57.426 56.400 0.056 0.000 0.806 104 E CB 0.004 29.729 29.700 0.042 0.000 0.738 104 E HN 0.207 nan 8.360 nan 0.000 0.459 105 N N 0.478 119.188 118.700 0.017 0.000 2.171 105 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 105 N C 1.938 177.409 175.510 -0.064 0.000 1.021 105 N CA 0.724 53.768 53.050 -0.011 0.000 0.854 105 N CB -0.242 38.257 38.487 0.020 0.000 0.994 105 N HN 0.163 nan 8.380 nan 0.000 0.426 106 L N 0.878 122.062 121.223 -0.065 0.000 2.046 106 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 106 L C 2.169 178.949 176.870 -0.150 0.000 1.077 106 L CA 0.851 55.609 54.840 -0.136 0.000 0.747 106 L CB -0.360 41.598 42.059 -0.167 0.000 0.896 106 L HN 0.135 nan 8.230 nan 0.000 0.432 107 L N -0.720 120.450 121.223 -0.087 0.000 2.191 107 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 107 L C 2.405 179.241 176.870 -0.058 0.000 1.103 107 L CA 1.117 55.924 54.840 -0.055 0.000 0.769 107 L CB -0.348 41.737 42.059 0.045 0.000 0.908 107 L HN 0.312 nan 8.230 nan 0.000 0.438 108 E N 0.229 120.393 120.200 -0.060 0.000 2.051 108 E HA -0.147 4.203 4.350 -0.000 0.000 0.189 108 E C 2.263 178.811 176.600 -0.086 0.000 0.979 108 E CA 0.976 57.340 56.400 -0.059 0.000 0.803 108 E CB -0.041 29.630 29.700 -0.048 0.000 0.761 108 E HN 0.465 nan 8.360 nan 0.000 0.451 109 I N 1.676 122.168 120.570 -0.131 0.000 2.361 109 I HA -0.281 3.888 4.170 -0.000 0.000 0.251 109 I C 2.686 178.729 176.117 -0.123 0.000 1.133 109 I CA 1.121 62.335 61.300 -0.143 0.000 1.413 109 I CB -0.486 37.372 38.000 -0.238 0.000 1.073 109 I HN 0.103 nan 8.210 nan 0.000 0.424 110 S N 1.345 116.960 115.700 -0.142 0.000 2.343 110 S HA -0.289 4.181 4.470 -0.000 0.000 0.219 110 S C 2.104 176.634 174.600 -0.116 0.000 1.033 110 S CA 1.435 59.541 58.200 -0.156 0.000 1.014 110 S CB -0.561 62.540 63.200 -0.164 0.000 0.915 110 S HN 0.420 nan 8.310 nan 0.000 0.435 111 K N 1.059 121.411 120.400 -0.079 0.000 2.044 111 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 111 K C 2.286 178.861 176.600 -0.042 0.000 1.049 111 K CA 1.788 58.047 56.287 -0.048 0.000 0.927 111 K CB -0.493 31.989 32.500 -0.030 0.000 0.713 111 K HN 0.493 nan 8.250 nan 0.000 0.443 112 L N 0.638 121.835 121.223 -0.042 0.000 2.046 112 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 112 L C 2.301 179.156 176.870 -0.025 0.000 1.077 112 L CA 1.002 55.830 54.840 -0.020 0.000 0.747 112 L CB -0.304 41.752 42.059 -0.006 0.000 0.896 112 L HN 0.246 nan 8.230 nan 0.000 0.432 113 L N -0.579 120.607 121.223 -0.062 0.000 2.610 113 L HA -0.084 4.256 4.340 -0.000 0.000 0.232 113 L C 0.119 176.924 176.870 -0.109 0.000 1.149 113 L CA 0.235 55.011 54.840 -0.106 0.000 0.872 113 L CB -0.239 41.718 42.059 -0.171 0.000 0.992 113 L HN 0.324 nan 8.230 nan 0.000 0.447 114 D N -0.144 120.209 120.400 -0.078 0.000 3.051 114 D HA -0.137 4.503 4.640 -0.000 0.000 0.218 114 D C -0.296 175.965 176.300 -0.066 0.000 1.129 114 D CA 0.715 54.688 54.000 -0.045 0.000 0.868 114 D CB -1.268 39.523 40.800 -0.016 0.000 1.100 114 D HN 0.180 nan 8.370 nan 0.000 0.429 115 L N 0.198 121.322 121.223 -0.166 0.000 2.295 115 L HA 0.316 4.656 4.340 -0.000 0.000 0.285 115 L C 1.252 178.061 176.870 -0.102 0.000 1.035 115 L CA -0.529 54.118 54.840 -0.321 0.000 0.806 115 L CB 1.370 43.136 42.059 -0.489 0.000 1.214 115 L HN -0.267 nan 8.230 nan 0.000 0.426 116 K N 4.678 125.114 120.400 0.060 0.000 3.165 116 K HA 0.400 4.720 4.320 -0.000 0.000 0.259 116 K C -0.478 176.190 176.600 0.114 0.000 1.282 116 K CA -0.033 56.329 56.287 0.125 0.000 1.259 116 K CB -0.082 32.544 32.500 0.210 0.000 1.546 116 K HN 0.470 nan 8.250 nan 0.000 0.384 117 I N 0.920 121.510 120.570 0.033 0.000 2.359 117 I HA 0.239 4.409 4.170 -0.000 0.000 0.294 117 I C 0.110 176.271 176.117 0.073 0.000 0.987 117 I CA -0.617 60.718 61.300 0.058 0.000 1.225 117 I CB 1.024 39.022 38.000 -0.004 0.000 1.366 117 I HN 0.246 nan 8.210 nan 0.000 0.466 118 N N 5.129 123.889 118.700 0.100 0.000 3.038 118 N HA 0.518 5.258 4.740 -0.000 0.000 0.307 118 N C -0.754 174.846 175.510 0.150 0.000 1.441 118 N CA -0.897 52.215 53.050 0.104 0.000 0.772 118 N CB 2.091 40.582 38.487 0.008 0.000 1.651 118 N HN 0.444 nan 8.380 nan 0.000 0.593 119 R N -0.066 120.473 120.500 0.064 0.000 2.536 119 R HA 0.660 5.000 4.340 -0.000 0.000 0.279 119 R C -0.658 175.593 176.300 -0.081 0.000 1.001 119 R CA -0.410 55.648 56.100 -0.072 0.000 1.027 119 R CB 0.679 30.920 30.300 -0.099 0.000 1.096 119 R HN 0.750 nan 8.270 nan 0.000 0.502 120 c N -0.782 117.769 118.600 -0.081 0.000 3.285 120 c HA 0.299 4.869 4.570 -0.000 0.000 0.325 120 c C -1.195 172.930 174.090 0.059 0.000 1.304 120 c CA -1.494 54.832 56.329 -0.004 0.000 1.319 120 c CB 1.180 43.689 42.510 -0.002 0.000 1.640 120 c HN 0.737 nan 8.230 nan 0.000 0.477 121 D N 3.680 124.124 120.400 0.074 0.000 2.497 121 D HA 0.164 4.804 4.640 -0.000 0.000 0.285 121 D C -1.531 174.813 176.300 0.073 0.000 1.452 121 D CA 0.350 54.384 54.000 0.057 0.000 1.132 121 D CB -0.090 40.745 40.800 0.057 0.000 1.132 121 D HN 0.552 nan 8.370 nan 0.000 0.555 122 P HA -0.063 nan 4.420 nan 0.000 0.268 122 P C -0.140 177.125 177.300 -0.058 0.000 1.189 122 P CA 0.124 63.232 63.100 0.013 0.000 0.771 122 P CB 0.744 32.426 31.700 -0.029 0.000 0.822 123 I N 2.013 122.508 120.570 -0.124 0.000 2.433 123 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 123 I C 0.581 176.691 176.117 -0.012 0.000 1.001 123 I CA -0.647 60.563 61.300 -0.151 0.000 1.119 123 I CB 1.561 39.337 38.000 -0.374 0.000 1.289 123 I HN 0.160 nan 8.210 nan 0.000 0.438 124 K N 6.943 127.346 120.400 0.006 0.000 2.207 124 K HA 0.806 5.126 4.320 -0.000 0.000 0.255 124 K C -1.177 175.488 176.600 0.108 0.000 0.941 124 K CA -0.672 55.603 56.287 -0.020 0.000 0.825 124 K CB 2.073 34.543 32.500 -0.049 0.000 1.119 124 K HN 0.495 nan 8.250 nan 0.000 0.430 125 F N -1.406 118.521 119.950 -0.039 0.000 2.650 125 F HA 0.274 4.801 4.527 -0.000 0.000 0.310 125 F C -1.340 174.474 175.800 0.024 0.000 1.112 125 F CA -1.566 56.428 58.000 -0.010 0.000 0.986 125 F CB 0.529 39.505 39.000 -0.041 0.000 1.285 125 F HN 0.487 nan 8.300 nan 0.000 0.440 126 Y N 4.179 124.538 120.300 0.098 0.000 2.650 126 Y HA 0.461 5.011 4.550 -0.000 0.000 0.342 126 Y C -0.689 175.262 175.900 0.085 0.000 1.110 126 Y CA -0.298 57.817 58.100 0.025 0.000 1.438 126 Y CB 0.460 38.940 38.460 0.033 0.000 1.181 126 Y HN 0.795 nan 8.280 nan 0.000 0.526 127 L N 5.624 126.460 121.223 -0.645 0.000 2.343 127 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 127 L C 0.838 177.194 176.870 -0.857 0.000 1.056 127 L CA -0.119 54.428 54.840 -0.489 0.000 0.804 127 L CB 1.702 43.572 42.059 -0.316 0.000 1.203 127 L HN 0.744 nan 8.230 nan 0.000 0.440 128 E N 1.690 121.641 120.200 -0.415 0.000 2.385 128 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 128 E C 1.584 178.098 176.600 -0.144 0.000 1.013 128 E CA 1.032 57.283 56.400 -0.248 0.000 0.866 128 E CB 0.130 29.822 29.700 -0.013 0.000 0.832 128 E HN 0.638 nan 8.360 nan 0.000 0.500 129 K N -0.060 120.259 120.400 -0.136 0.000 2.116 129 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 129 K C 1.053 177.597 176.600 -0.094 0.000 1.052 129 K CA 0.798 57.035 56.287 -0.083 0.000 0.952 129 K CB 0.224 32.687 32.500 -0.061 0.000 0.729 129 K HN -0.143 nan 8.250 nan 0.000 0.446 130 K N 0.637 120.947 120.400 -0.150 0.000 2.393 130 K HA 0.044 4.364 4.320 -0.000 0.000 0.193 130 K C 0.380 176.913 176.600 -0.113 0.000 1.026 130 K CA 0.145 56.356 56.287 -0.127 0.000 1.064 130 K CB 0.010 32.417 32.500 -0.155 0.000 0.833 130 K HN 0.220 nan 8.250 nan 0.000 0.521 131 R N 0.691 121.101 120.500 -0.150 0.000 3.932 131 R HA -0.242 4.098 4.340 -0.000 0.000 0.318 131 R C -0.311 176.041 176.300 0.086 0.000 1.219 131 R CA 1.161 57.256 56.100 -0.009 0.000 0.889 131 R CB -0.699 29.634 30.300 0.055 0.000 1.309 131 R HN 0.325 nan 8.270 nan 0.000 0.537 132 R N 0.004 120.435 120.500 -0.116 0.000 2.734 132 R HA 0.349 4.689 4.340 -0.000 0.000 0.271 132 R C -0.643 175.578 176.300 -0.131 0.000 1.021 132 R CA -0.817 55.283 56.100 0.000 0.000 0.893 132 R CB 1.094 31.385 30.300 -0.016 0.000 1.244 132 R HN 0.089 nan 8.270 nan 0.000 0.464 133 I N 3.323 123.883 120.570 -0.017 0.000 2.618 133 I HA 0.036 4.206 4.170 -0.000 0.000 0.284 133 I C 0.116 176.090 176.117 -0.240 0.000 1.146 133 I CA -0.012 61.222 61.300 -0.109 0.000 1.425 133 I CB 0.523 38.506 38.000 -0.029 0.000 1.383 133 I HN 0.384 nan 8.210 nan 0.000 0.562 134 I N 6.008 126.300 120.570 -0.464 0.000 2.707 134 I HA 0.370 4.539 4.170 -0.000 0.000 0.309 134 I C -0.003 175.806 176.117 -0.514 0.000 1.001 134 I CA -0.727 60.274 61.300 -0.498 0.000 1.129 134 I CB 1.613 39.230 38.000 -0.640 0.000 1.308 134 I HN 0.592 nan 8.210 nan 0.000 0.466 135 Q N 3.581 123.212 119.800 -0.281 0.000 2.295 135 Q HA 0.549 4.889 4.340 -0.000 0.000 0.268 135 Q C -1.947 174.038 176.000 -0.026 0.000 1.010 135 Q CA -0.976 54.739 55.803 -0.147 0.000 0.856 135 Q CB 2.470 31.148 28.738 -0.100 0.000 1.349 135 Q HN 0.474 nan 8.270 nan 0.000 0.412 136 K N 2.488 122.924 120.400 0.060 0.000 2.207 136 K HA 0.272 4.592 4.320 -0.000 0.000 0.255 136 K C -0.126 176.560 176.600 0.143 0.000 0.941 136 K CA -0.666 55.714 56.287 0.156 0.000 0.825 136 K CB 1.918 34.591 32.500 0.289 0.000 1.119 136 K HN 0.863 nan 8.250 nan 0.000 0.430 137 E N 1.668 121.897 120.200 0.048 0.000 2.572 137 E HA 0.095 4.445 4.350 -0.000 0.000 0.220 137 E C -0.366 176.045 176.600 -0.314 0.000 0.945 137 E CA -0.086 56.220 56.400 -0.156 0.000 1.070 137 E CB 0.204 29.670 29.700 -0.391 0.000 1.090 137 E HN 0.354 nan 8.360 nan 0.000 0.506 138 F N 2.437 122.469 119.950 0.137 0.000 2.427 138 F HA 0.382 4.908 4.527 -0.000 0.000 0.346 138 F C 0.283 176.070 175.800 -0.022 0.000 1.120 138 F CA -0.927 57.105 58.000 0.053 0.000 1.033 138 F CB 1.425 40.462 39.000 0.062 0.000 1.126 138 F HN 0.049 nan 8.300 nan 0.000 0.462 139 c N 2.235 120.838 118.600 0.005 0.000 2.482 139 c HA 0.929 5.499 4.570 -0.000 0.000 0.317 139 c C -0.627 173.446 174.090 -0.029 0.000 1.197 139 c CA -1.038 55.160 56.329 -0.218 0.000 1.432 139 c CB 0.193 42.202 42.510 -0.834 0.000 2.062 139 c HN 0.608 nan 8.230 nan 0.000 0.471 140 V N 1.499 121.498 119.914 0.142 0.000 2.881 140 V HA 0.460 4.580 4.120 -0.000 0.000 0.316 140 V C -0.076 176.306 176.094 0.479 0.000 1.070 140 V CA -0.296 62.191 62.300 0.311 0.000 0.976 140 V CB 1.586 33.652 31.823 0.405 0.000 1.038 140 V HN 1.011 nan 8.190 nan 0.000 0.446 141 H N 2.135 121.466 119.070 0.435 0.000 2.646 141 H HA 0.201 4.757 4.556 -0.000 0.000 0.325 141 H C 0.819 176.219 175.328 0.119 0.000 1.075 141 H CA -0.428 55.777 56.048 0.263 0.000 1.421 141 H CB 0.740 30.572 29.762 0.117 0.000 1.461 141 H HN 0.578 nan 8.280 nan 0.000 0.525 142 F N 4.198 123.793 119.950 -0.593 0.000 2.176 142 F HA -0.267 4.259 4.527 -0.000 0.000 0.301 142 F C 1.263 176.958 175.800 -0.175 0.000 1.071 142 F CA 1.628 59.431 58.000 -0.329 0.000 1.289 142 F CB -0.715 38.062 39.000 -0.371 0.000 1.028 142 F HN 0.525 nan 8.300 nan 0.000 0.494 143 I N 0.925 120.827 120.570 -1.113 0.000 2.163 143 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 143 I C 2.251 178.174 176.117 -0.323 0.000 1.081 143 I CA 1.653 62.525 61.300 -0.714 0.000 1.353 143 I CB -0.611 37.082 38.000 -0.512 0.000 1.054 143 I HN 0.153 nan 8.210 nan 0.000 0.407 144 D N 0.143 120.404 120.400 -0.230 0.000 2.084 144 D HA -0.265 4.375 4.640 -0.000 0.000 0.194 144 D C 1.957 177.951 176.300 -0.510 0.000 0.990 144 D CA 1.486 55.224 54.000 -0.437 0.000 0.826 144 D CB -0.660 40.005 40.800 -0.225 0.000 0.971 144 D HN 0.347 nan 8.370 nan 0.000 0.453 145 Y N 1.529 121.741 120.300 -0.147 0.000 2.181 145 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 145 Y C 2.258 178.149 175.900 -0.016 0.000 1.179 145 Y CA 1.355 59.492 58.100 0.062 0.000 1.179 145 Y CB -0.334 38.218 38.460 0.152 0.000 0.973 145 Y HN -0.056 nan 8.280 nan 0.000 0.519 146 L N 0.042 121.281 121.223 0.026 0.000 2.156 146 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 146 L C 2.610 179.381 176.870 -0.165 0.000 1.095 146 L CA 1.595 56.427 54.840 -0.012 0.000 0.770 146 L CB -0.487 41.599 42.059 0.045 0.000 0.914 146 L HN 0.205 nan 8.230 nan 0.000 0.439 147 K N 0.109 120.334 120.400 -0.291 0.000 1.984 147 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 147 K C 2.209 178.643 176.600 -0.277 0.000 1.046 147 K CA 1.688 57.781 56.287 -0.324 0.000 0.934 147 K CB -0.394 31.811 32.500 -0.492 0.000 0.717 147 K HN 0.172 nan 8.250 nan 0.000 0.438 148 Y N 0.820 120.985 120.300 -0.224 0.000 2.193 148 Y HA -0.217 4.333 4.550 0.000 0.000 0.285 148 Y C 2.456 178.098 175.900 -0.429 0.000 1.166 148 Y CA 1.347 59.260 58.100 -0.313 0.000 1.181 148 Y CB -0.392 37.865 38.460 -0.340 0.000 0.976 148 Y HN 0.345 nan 8.280 nan 0.000 0.520 149 T N -2.344 111.991 114.554 -0.366 0.000 3.144 149 T HA 0.077 4.427 4.350 -0.000 0.000 0.249 149 T C 1.406 175.978 174.700 -0.213 0.000 1.089 149 T CA -0.064 61.780 62.100 -0.427 0.000 0.989 149 T CB 0.008 68.562 68.868 -0.523 0.000 0.992 149 T HN 0.229 nan 8.240 nan 0.000 0.540 150 K N 1.406 121.711 120.400 -0.159 0.000 2.059 150 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 150 K C 0.499 177.061 176.600 -0.063 0.000 1.050 150 K CA 1.871 58.105 56.287 -0.089 0.000 0.927 150 K CB -0.071 32.379 32.500 -0.082 0.000 0.714 150 K HN 0.265 nan 8.250 nan 0.000 0.447 151 D N 0.147 120.498 120.400 -0.083 0.000 2.643 151 D HA 0.163 4.803 4.640 -0.000 0.000 0.244 151 D C 0.141 176.412 176.300 -0.048 0.000 1.257 151 D CA 0.019 53.989 54.000 -0.051 0.000 0.831 151 D CB 0.310 41.084 40.800 -0.043 0.000 1.043 151 D HN 0.142 nan 8.370 nan 0.000 0.488 152 L N -0.729 120.455 121.223 -0.064 0.000 2.970 152 L HA 0.461 4.801 4.340 -0.000 0.000 0.214 152 L C 1.043 177.982 176.870 0.114 0.000 1.317 152 L CA -0.881 53.944 54.840 -0.025 0.000 1.187 152 L CB 0.558 42.469 42.059 -0.247 0.000 2.155 152 L HN -0.330 nan 8.230 nan 0.000 0.554 153 K N -0.226 120.337 120.400 0.272 0.000 2.267 153 K HA 0.216 4.536 4.320 -0.000 0.000 0.236 153 K C 0.908 177.655 176.600 0.245 0.000 1.030 153 K CA -0.624 55.804 56.287 0.236 0.000 0.930 153 K CB 1.097 33.727 32.500 0.216 0.000 1.182 153 K HN 0.380 nan 8.250 nan 0.000 0.474 154 E N 0.921 121.214 120.200 0.156 0.000 2.153 154 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 154 E C 0.924 177.595 176.600 0.118 0.000 0.988 154 E CA 1.098 57.574 56.400 0.125 0.000 0.811 154 E CB 0.047 29.795 29.700 0.079 0.000 0.746 154 E HN 0.426 nan 8.360 nan 0.000 0.466 155 D N -0.027 120.418 120.400 0.074 0.000 2.182 155 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 155 D C 1.263 177.520 176.300 -0.071 0.000 0.986 155 D CA 0.955 54.921 54.000 -0.057 0.000 0.847 155 D CB -0.174 40.515 40.800 -0.185 0.000 0.942 155 D HN 0.378 nan 8.370 nan 0.000 0.467 156 W N 1.433 122.804 121.300 0.118 0.000 2.905 156 W HA 0.093 4.753 4.660 -0.000 0.000 0.251 156 W C 0.849 177.515 176.519 0.246 0.000 1.305 156 W CA -0.410 57.047 57.345 0.187 0.000 1.465 156 W CB 0.104 29.623 29.460 0.100 0.000 1.122 156 W HN -0.340 nan 8.180 nan 0.000 0.659 157 K N 2.020 122.622 120.400 0.337 0.000 2.473 157 K HA -0.116 4.204 4.320 -0.000 0.000 0.277 157 K C 1.080 177.827 176.600 0.245 0.000 1.052 157 K CA -0.229 56.212 56.287 0.257 0.000 1.114 157 K CB 0.597 33.191 32.500 0.156 0.000 0.869 157 K HN 0.007 nan 8.250 nan 0.000 0.481 158 L N 4.408 125.796 121.223 0.275 0.000 2.283 158 L HA -0.310 4.030 4.340 -0.000 0.000 0.217 158 L C 2.257 179.166 176.870 0.065 0.000 1.104 158 L CA 2.221 57.162 54.840 0.169 0.000 0.772 158 L CB -0.607 41.552 42.059 0.166 0.000 0.899 158 L HN 0.812 nan 8.230 nan 0.000 0.439 159 S N -1.650 114.091 115.700 0.068 0.000 2.368 159 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 159 S C 1.953 176.563 174.600 0.018 0.000 1.029 159 S CA 0.733 58.951 58.200 0.030 0.000 0.988 159 S CB -1.175 62.045 63.200 0.033 0.000 0.838 159 S HN 0.457 nan 8.310 nan 0.000 0.462 160 G N 1.089 109.911 108.800 0.036 0.000 2.920 160 G HA2 0.199 4.159 3.960 -0.000 0.000 0.208 160 G HA3 0.199 4.159 3.960 -0.000 0.000 0.208 160 G C 0.621 175.527 174.900 0.010 0.000 1.159 160 G CA -0.223 44.889 45.100 0.019 0.000 0.784 160 G HN 0.351 nan 8.290 nan 0.000 0.535 161 Q N -0.277 119.528 119.800 0.008 0.000 2.308 161 Q HA 0.424 4.764 4.340 -0.000 0.000 0.207 161 Q C -0.067 175.912 176.000 -0.036 0.000 1.035 161 Q CA -0.332 55.459 55.803 -0.020 0.000 1.008 161 Q CB 1.345 30.025 28.738 -0.097 0.000 1.168 161 Q HN 0.082 nan 8.270 nan 0.000 0.565 162 I N 2.797 123.356 120.570 -0.018 0.000 2.595 162 I HA 0.200 4.370 4.170 -0.000 0.000 0.275 162 I C -0.659 175.511 176.117 0.088 0.000 1.092 162 I CA -0.442 60.851 61.300 -0.012 0.000 1.145 162 I CB 0.553 38.540 38.000 -0.022 0.000 1.276 162 I HN 0.381 nan 8.210 nan 0.000 0.497 163 L N 3.765 125.020 121.223 0.054 0.000 2.322 163 L HA 0.744 5.084 4.340 -0.000 0.000 0.279 163 L C -0.822 176.169 176.870 0.201 0.000 1.036 163 L CA -0.358 54.562 54.840 0.133 0.000 0.807 163 L CB 1.781 43.839 42.059 -0.001 0.000 1.226 163 L HN 0.378 nan 8.230 nan 0.000 0.433 164 H N 1.984 121.184 119.070 0.216 0.000 3.096 164 H HA 0.347 4.903 4.556 0.000 0.000 0.335 164 H C -0.766 174.705 175.328 0.239 0.000 0.990 164 H CA -0.766 55.392 56.048 0.182 0.000 1.393 164 H CB 1.168 31.020 29.762 0.151 0.000 1.742 164 H HN 0.787 nan 8.280 nan 0.000 0.501 165 K N 3.792 123.973 120.400 -0.366 0.000 3.117 165 K HA -0.200 4.120 4.320 -0.000 0.000 0.269 165 K C 0.941 177.483 176.600 -0.097 0.000 1.098 165 K CA 1.084 57.226 56.287 -0.242 0.000 0.785 165 K CB -1.455 30.897 32.500 -0.248 0.000 1.242 165 K HN 1.184 nan 8.250 nan 0.000 0.491 166 G N -1.676 107.048 108.800 -0.127 0.000 2.268 166 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.240 166 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.240 166 G C -0.162 174.553 174.900 -0.309 0.000 1.010 166 G CA 0.352 45.350 45.100 -0.171 0.000 0.618 166 G HN 0.302 nan 8.290 nan 0.000 0.516 167 Y N 0.118 120.490 120.300 0.119 0.000 2.361 167 Y HA 0.583 5.133 4.550 -0.000 0.000 0.332 167 Y C 0.572 176.468 175.900 -0.006 0.000 1.101 167 Y CA -1.025 57.095 58.100 0.033 0.000 1.137 167 Y CB 2.147 40.556 38.460 -0.085 0.000 1.207 167 Y HN 0.036 nan 8.280 nan 0.000 0.463 168 V N 4.487 124.467 119.914 0.110 0.000 2.385 168 V HA 0.117 4.237 4.120 -0.000 0.000 0.269 168 V C -0.664 175.442 176.094 0.019 0.000 1.043 168 V CA -0.839 61.471 62.300 0.016 0.000 0.906 168 V CB -0.313 31.372 31.823 -0.230 0.000 0.995 168 V HN 0.552 nan 8.190 nan 0.000 0.467 169 Y N 5.587 125.955 120.300 0.114 0.000 2.319 169 Y HA 0.548 5.098 4.550 -0.000 0.000 0.328 169 Y C 0.296 176.292 175.900 0.160 0.000 1.133 169 Y CA -0.113 58.077 58.100 0.151 0.000 1.265 169 Y CB 0.829 39.376 38.460 0.145 0.000 1.218 169 Y HN 0.426 nan 8.280 nan 0.000 0.508 170 L N 3.082 124.505 121.223 0.333 0.000 2.354 170 L HA 0.471 4.811 4.340 -0.000 0.000 0.264 170 L C -0.868 176.212 176.870 0.351 0.000 1.008 170 L CA -1.232 53.797 54.840 0.314 0.000 0.819 170 L CB 2.193 44.444 42.059 0.320 0.000 1.339 170 L HN 0.636 nan 8.230 nan 0.000 0.420 171 D N -0.763 119.801 120.400 0.272 0.000 2.384 171 D HA 0.300 4.940 4.640 -0.000 0.000 0.250 171 D C 0.460 176.914 176.300 0.256 0.000 1.029 171 D CA -0.771 53.389 54.000 0.267 0.000 0.990 171 D CB 1.224 42.117 40.800 0.155 0.000 1.175 171 D HN 0.314 nan 8.370 nan 0.000 0.532 172 K N -0.114 120.445 120.400 0.264 0.000 2.059 172 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 172 K C 1.568 178.196 176.600 0.046 0.000 1.050 172 K CA 1.563 57.932 56.287 0.136 0.000 0.927 172 K CB -0.339 32.264 32.500 0.171 0.000 0.714 172 K HN 0.418 nan 8.250 nan 0.000 0.447 173 N N 1.100 119.855 118.700 0.092 0.000 2.104 173 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 173 N C 1.926 177.475 175.510 0.065 0.000 1.024 173 N CA 1.436 54.542 53.050 0.093 0.000 0.853 173 N CB -0.145 38.417 38.487 0.127 0.000 1.008 173 N HN 0.378 nan 8.380 nan 0.000 0.424 174 Q N 0.492 120.337 119.800 0.076 0.000 2.020 174 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 174 Q C 2.217 178.355 176.000 0.230 0.000 0.982 174 Q CA 0.869 56.742 55.803 0.117 0.000 0.838 174 Q CB -0.274 28.536 28.738 0.120 0.000 0.899 174 Q HN 0.200 nan 8.270 nan 0.000 0.423 175 L N 1.160 122.439 121.223 0.094 0.000 2.021 175 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 175 L C 1.931 178.759 176.870 -0.069 0.000 1.074 175 L CA 1.787 56.598 54.840 -0.048 0.000 0.760 175 L CB -0.764 41.086 42.059 -0.348 0.000 0.889 175 L HN 0.271 nan 8.230 nan 0.000 0.433 176 I N -0.203 120.313 120.570 -0.091 0.000 2.099 176 I HA -0.279 3.891 4.170 -0.000 0.000 0.239 176 I C 2.570 178.667 176.117 -0.034 0.000 1.066 176 I CA 1.595 62.819 61.300 -0.126 0.000 1.324 176 I CB -1.310 36.538 38.000 -0.254 0.000 1.037 176 I HN 0.478 nan 8.210 nan 0.000 0.401 177 G N 0.834 109.693 108.800 0.097 0.000 2.475 177 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 177 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 177 G C 1.711 176.706 174.900 0.158 0.000 1.125 177 G CA 0.508 45.749 45.100 0.236 0.000 0.755 177 G HN 0.258 nan 8.290 nan 0.000 0.565 178 L N -0.063 121.222 121.223 0.105 0.000 2.044 178 L HA 0.034 4.374 4.340 -0.000 0.000 0.205 178 L C 2.945 179.672 176.870 -0.239 0.000 1.075 178 L CA 0.992 55.706 54.840 -0.210 0.000 0.747 178 L CB -0.377 41.578 42.059 -0.173 0.000 0.903 178 L HN 0.253 nan 8.230 nan 0.000 0.435 179 I N -0.081 120.377 120.570 -0.187 0.000 2.179 179 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 179 I C 2.816 178.809 176.117 -0.205 0.000 1.088 179 I CA 1.196 62.366 61.300 -0.215 0.000 1.357 179 I CB -0.526 37.357 38.000 -0.195 0.000 1.051 179 I HN 0.208 nan 8.210 nan 0.000 0.409 180 A N 0.491 123.225 122.820 -0.144 0.000 1.917 180 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 180 A C 2.241 179.721 177.584 -0.173 0.000 1.182 180 A CA 1.785 53.746 52.037 -0.127 0.000 0.633 180 A CB -0.495 18.469 19.000 -0.060 0.000 0.819 180 A HN 0.385 nan 8.150 nan 0.000 0.448 181 E N 0.365 120.457 120.200 -0.179 0.000 2.051 181 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 181 E C 2.505 178.974 176.600 -0.218 0.000 0.991 181 E CA 1.608 57.888 56.400 -0.200 0.000 0.799 181 E CB -0.562 28.980 29.700 -0.264 0.000 0.748 181 E HN 0.763 nan 8.360 nan 0.000 0.449 182 S N 1.083 116.632 115.700 -0.251 0.000 2.383 182 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 182 S C 2.270 176.701 174.600 -0.282 0.000 1.026 182 S CA 0.733 58.785 58.200 -0.247 0.000 0.981 182 S CB -0.448 62.592 63.200 -0.266 0.000 0.818 182 S HN 0.155 nan 8.310 nan 0.000 0.472 183 I N 2.261 122.620 120.570 -0.352 0.000 2.127 183 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 183 I C 2.748 178.644 176.117 -0.369 0.000 1.075 183 I CA 1.699 62.694 61.300 -0.509 0.000 1.334 183 I CB -0.370 37.279 38.000 -0.586 0.000 1.040 183 I HN 0.335 nan 8.210 nan 0.000 0.405 184 K N 0.887 121.133 120.400 -0.257 0.000 2.113 184 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 184 K C 2.079 178.602 176.600 -0.129 0.000 1.047 184 K CA 2.106 58.292 56.287 -0.170 0.000 0.928 184 K CB 0.025 32.442 32.500 -0.139 0.000 0.716 184 K HN 0.247 nan 8.250 nan 0.000 0.446 185 S N 0.524 116.138 115.700 -0.144 0.000 2.388 185 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 185 S C 1.622 176.154 174.600 -0.113 0.000 1.034 185 S CA 0.688 58.824 58.200 -0.107 0.000 0.963 185 S CB -0.191 62.947 63.200 -0.103 0.000 0.827 185 S HN 0.208 nan 8.310 nan 0.000 0.481 186 K N 2.274 122.571 120.400 -0.171 0.000 2.089 186 K HA -0.062 4.258 4.320 -0.000 0.000 0.210 186 K C 1.657 178.190 176.600 -0.111 0.000 1.048 186 K CA 1.424 57.610 56.287 -0.169 0.000 0.926 186 K CB -1.016 31.297 32.500 -0.311 0.000 0.714 186 K HN 0.417 nan 8.250 nan 0.000 0.448 187 I N 0.036 120.535 120.570 -0.119 0.000 2.099 187 I HA -0.301 3.869 4.170 -0.000 0.000 0.239 187 I C 2.064 178.168 176.117 -0.022 0.000 1.066 187 I CA 1.435 62.710 61.300 -0.042 0.000 1.324 187 I CB -0.418 37.577 38.000 -0.007 0.000 1.037 187 I HN -0.085 nan 8.210 nan 0.000 0.401 188 V N 0.720 120.623 119.914 -0.019 0.000 2.453 188 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 188 V C 2.176 178.263 176.094 -0.012 0.000 1.068 188 V CA 2.004 64.300 62.300 -0.007 0.000 1.070 188 V CB -1.095 30.724 31.823 -0.007 0.000 0.664 188 V HN 0.509 nan 8.190 nan 0.000 0.461 189 E N -0.018 120.170 120.200 -0.020 0.000 2.112 189 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 189 E C 2.146 178.750 176.600 0.007 0.000 0.979 189 E CA 0.982 57.376 56.400 -0.010 0.000 0.814 189 E CB -0.249 29.440 29.700 -0.019 0.000 0.762 189 E HN 0.511 nan 8.360 nan 0.000 0.460 190 M N 0.551 120.158 119.600 0.012 0.000 2.460 190 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 190 M C 1.931 178.249 176.300 0.030 0.000 1.071 190 M CA 1.018 56.346 55.300 0.046 0.000 1.096 190 M CB -0.032 32.610 32.600 0.071 0.000 1.408 190 M HN 0.116 nan 8.290 nan 0.000 0.463 191 I N -0.929 119.638 120.570 -0.005 0.000 2.761 191 I HA -0.199 3.971 4.170 -0.000 0.000 0.261 191 I C 2.527 178.644 176.117 -0.001 0.000 1.198 191 I CA 0.632 61.921 61.300 -0.018 0.000 1.482 191 I CB -0.359 37.620 38.000 -0.034 0.000 1.100 191 I HN 0.272 nan 8.210 nan 0.000 0.445 192 R N 1.808 122.312 120.500 0.007 0.000 2.073 192 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 192 R C -0.478 175.830 176.300 0.014 0.000 1.134 192 R CA 1.648 57.752 56.100 0.008 0.000 0.952 192 R CB -1.112 29.192 30.300 0.007 0.000 0.850 192 R HN 0.212 nan 8.270 nan 0.000 0.433 193 P HA -0.129 nan 4.420 nan 0.000 0.225 193 P C 1.056 178.373 177.300 0.028 0.000 1.148 193 P CA 1.213 64.331 63.100 0.030 0.000 0.779 193 P CB 0.027 31.756 31.700 0.048 0.000 0.780 194 L N -0.820 120.422 121.223 0.030 0.000 2.202 194 L HA 0.062 4.402 4.340 -0.000 0.000 0.205 194 L C 2.270 179.144 176.870 0.006 0.000 1.083 194 L CA 0.839 55.693 54.840 0.023 0.000 0.790 194 L CB -0.998 41.080 42.059 0.031 0.000 0.942 194 L HN -0.086 nan 8.230 nan 0.000 0.452 195 N N 0.044 118.744 118.700 0.001 0.000 2.573 195 N HA -0.085 4.655 4.740 -0.000 0.000 0.187 195 N C 1.676 177.184 175.510 -0.003 0.000 1.107 195 N CA 0.569 53.616 53.050 -0.005 0.000 0.918 195 N CB -0.012 38.471 38.487 -0.007 0.000 0.966 195 N HN 0.206 nan 8.380 nan 0.000 0.448 196 L N -0.033 121.190 121.223 0.001 0.000 1.921 196 L HA -0.177 4.163 4.340 -0.000 0.000 0.219 196 L C 1.060 177.929 176.870 -0.002 0.000 1.081 196 L CA 1.331 56.172 54.840 0.001 0.000 0.771 196 L CB -0.540 41.522 42.059 0.003 0.000 0.888 196 L HN 0.150 nan 8.230 nan 0.000 0.433 197 K N 0.366 120.764 120.400 -0.002 0.000 2.149 197 K HA 0.123 4.443 4.320 -0.000 0.000 0.245 197 K C -0.187 176.409 176.600 -0.006 0.000 1.024 197 K CA -0.252 56.033 56.287 -0.004 0.000 0.899 197 K CB 0.341 32.838 32.500 -0.005 0.000 1.038 197 K HN 0.135 nan 8.250 nan 0.000 0.496 198 E N 1.002 121.199 120.200 -0.006 0.000 2.313 198 E HA 0.195 4.545 4.350 -0.000 0.000 0.276 198 E C -0.342 176.253 176.600 -0.008 0.000 1.031 198 E CA -0.206 56.190 56.400 -0.007 0.000 0.857 198 E CB 0.897 30.593 29.700 -0.006 0.000 1.040 198 E HN 0.276 nan 8.360 nan 0.000 0.408 199 I N 3.011 123.576 120.570 -0.009 0.000 2.707 199 I HA 0.299 4.469 4.170 -0.000 0.000 0.309 199 I C -2.059 174.053 176.117 -0.009 0.000 1.001 199 I CA -2.382 58.911 61.300 -0.010 0.000 1.129 199 I CB 1.288 39.281 38.000 -0.012 0.000 1.308 199 I HN 0.278 nan 8.210 nan 0.000 0.466 200 P HA 0.162 nan 4.420 nan 0.000 0.276 200 P C 0.076 177.371 177.300 -0.008 0.000 1.230 200 P CA -0.207 62.888 63.100 -0.009 0.000 0.776 200 P CB 0.624 32.318 31.700 -0.009 0.000 0.888 201 E N 1.935 122.131 120.200 -0.007 0.000 2.130 201 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 201 E C 1.627 178.223 176.600 -0.007 0.000 0.998 201 E CA 1.342 57.738 56.400 -0.007 0.000 0.806 201 E CB -0.036 29.661 29.700 -0.006 0.000 0.738 201 E HN 0.481 nan 8.360 nan 0.000 0.459 202 K N 0.679 121.075 120.400 -0.007 0.000 2.057 202 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 202 K C 2.122 178.718 176.600 -0.007 0.000 1.049 202 K CA 0.840 57.123 56.287 -0.006 0.000 0.931 202 K CB -0.043 32.454 32.500 -0.005 0.000 0.714 202 K HN 0.017 nan 8.250 nan 0.000 0.440 203 L N 1.753 122.970 121.223 -0.009 0.000 2.056 203 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 203 L C 2.176 179.039 176.870 -0.012 0.000 1.078 203 L CA 1.725 56.558 54.840 -0.011 0.000 0.749 203 L CB -0.562 41.489 42.059 -0.013 0.000 0.901 203 L HN 0.138 nan 8.230 nan 0.000 0.433 204 K N -0.626 119.767 120.400 -0.012 0.000 1.977 204 K HA -0.224 4.096 4.320 -0.000 0.000 0.218 204 K C 2.197 178.790 176.600 -0.012 0.000 1.051 204 K CA 2.205 58.484 56.287 -0.013 0.000 0.953 204 K CB -0.311 32.182 32.500 -0.011 0.000 0.727 204 K HN 0.544 nan 8.250 nan 0.000 0.445 205 S N 1.062 116.756 115.700 -0.009 0.000 2.407 205 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 205 S C 2.064 176.660 174.600 -0.008 0.000 1.036 205 S CA 1.409 59.605 58.200 -0.008 0.000 1.013 205 S CB -0.732 62.465 63.200 -0.006 0.000 0.820 205 S HN 0.306 nan 8.310 nan 0.000 0.476 206 L N 0.698 121.916 121.223 -0.008 0.000 2.027 206 L HA 0.027 4.367 4.340 -0.000 0.000 0.206 206 L C 2.497 179.362 176.870 -0.008 0.000 1.074 206 L CA 1.459 56.295 54.840 -0.007 0.000 0.745 206 L CB -0.555 41.500 42.059 -0.006 0.000 0.898 206 L HN 0.324 nan 8.230 nan 0.000 0.433 207 I N -0.758 119.804 120.570 -0.013 0.000 3.111 207 I HA -0.151 4.018 4.170 -0.000 0.000 0.272 207 I C 1.987 178.094 176.117 -0.018 0.000 1.268 207 I CA 0.764 62.053 61.300 -0.017 0.000 1.467 207 I CB -0.242 37.743 38.000 -0.025 0.000 1.087 207 I HN 0.306 nan 8.210 nan 0.000 0.467 208 E N 0.838 121.029 120.200 -0.014 0.000 2.190 208 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 208 E C 0.970 177.564 176.600 -0.010 0.000 0.978 208 E CA -0.043 56.349 56.400 -0.013 0.000 0.839 208 E CB 0.217 29.910 29.700 -0.012 0.000 0.787 208 E HN 0.433 nan 8.360 nan 0.000 0.473 209 R N 0.000 120.496 120.500 -0.007 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 209 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535