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 1kzj_1_F DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIGD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.676 176.600 0.127 0.000 0.988 2 K CA 0.000 56.360 56.287 0.122 0.000 0.838 2 K CB 0.000 32.553 32.500 0.088 0.000 1.064 3 Q N 0.608 120.494 119.800 0.144 0.000 2.181 3 Q HA -0.160 4.180 4.340 -0.001 0.000 0.205 3 Q C 1.630 177.734 176.000 0.173 0.000 0.980 3 Q CA 2.000 57.866 55.803 0.105 0.000 0.862 3 Q CB -0.257 28.442 28.738 -0.065 0.000 0.905 3 Q HN 0.377 nan 8.270 nan 0.000 0.429 4 Y N 0.073 120.445 120.300 0.120 0.000 2.286 4 Y HA -0.008 4.542 4.550 0.000 0.000 0.293 4 Y C 1.473 177.373 175.900 0.001 0.000 1.124 4 Y CA 0.901 59.025 58.100 0.040 0.000 1.178 4 Y CB 0.152 38.616 38.460 0.007 0.000 1.010 4 Y HN 0.021 nan 8.280 nan 0.000 0.536 5 L N -0.314 120.947 121.223 0.063 0.000 2.109 5 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 5 L C 2.275 179.104 176.870 -0.070 0.000 1.086 5 L CA 1.393 56.222 54.840 -0.018 0.000 0.760 5 L CB -0.442 41.658 42.059 0.068 0.000 0.910 5 L HN 0.148 nan 8.230 nan 0.000 0.437 6 E N 0.435 120.621 120.200 -0.023 0.000 2.038 6 E HA -0.266 4.083 4.350 -0.001 0.000 0.195 6 E C 2.011 178.576 176.600 -0.058 0.000 1.000 6 E CA 1.287 57.681 56.400 -0.011 0.000 0.803 6 E CB -0.161 29.560 29.700 0.035 0.000 0.750 6 E HN 0.200 nan 8.360 nan 0.000 0.448 7 L N 0.280 121.429 121.223 -0.123 0.000 2.046 7 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 7 L C 2.267 178.974 176.870 -0.272 0.000 1.077 7 L CA 1.929 56.611 54.840 -0.263 0.000 0.747 7 L CB -0.543 41.270 42.059 -0.410 0.000 0.896 7 L HN 0.298 nan 8.230 nan 0.000 0.432 8 M N -1.265 118.137 119.600 -0.329 0.000 2.080 8 M HA -0.287 4.192 4.480 -0.001 0.000 0.260 8 M C 2.304 178.514 176.300 -0.149 0.000 1.068 8 M CA 2.165 57.300 55.300 -0.274 0.000 1.109 8 M CB -0.126 32.283 32.600 -0.320 0.000 1.342 8 M HN 0.400 nan 8.290 nan 0.000 0.405 9 Q N 0.585 120.320 119.800 -0.109 0.000 2.079 9 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 9 Q C 1.923 177.897 176.000 -0.044 0.000 0.974 9 Q CA 2.008 57.777 55.803 -0.057 0.000 0.840 9 Q CB -0.305 28.416 28.738 -0.028 0.000 0.898 9 Q HN 0.508 nan 8.270 nan 0.000 0.430 10 K N -0.722 119.649 120.400 -0.049 0.000 2.103 10 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 10 K C 1.722 178.302 176.600 -0.033 0.000 1.048 10 K CA 1.512 57.783 56.287 -0.026 0.000 0.930 10 K CB -0.054 32.440 32.500 -0.010 0.000 0.716 10 K HN 0.169 nan 8.250 nan 0.000 0.444 11 V N 1.582 121.455 119.914 -0.068 0.000 2.515 11 V HA -0.210 3.910 4.120 -0.001 0.000 0.250 11 V C 2.250 178.326 176.094 -0.030 0.000 1.058 11 V CA 1.289 63.557 62.300 -0.053 0.000 1.064 11 V CB -0.242 31.532 31.823 -0.081 0.000 0.675 11 V HN 0.324 nan 8.190 nan 0.000 0.461 12 L N -0.365 120.837 121.223 -0.036 0.000 2.044 12 L HA -0.104 4.235 4.340 -0.001 0.000 0.205 12 L C 2.338 179.211 176.870 0.005 0.000 1.075 12 L CA 1.492 56.321 54.840 -0.018 0.000 0.747 12 L CB -0.581 41.462 42.059 -0.027 0.000 0.903 12 L HN 0.334 nan 8.230 nan 0.000 0.435 13 D N -0.236 120.167 120.400 0.005 0.000 2.183 13 D HA -0.143 4.497 4.640 -0.001 0.000 0.203 13 D C 1.755 178.064 176.300 0.015 0.000 0.969 13 D CA 1.139 55.147 54.000 0.014 0.000 0.842 13 D CB 0.113 40.921 40.800 0.014 0.000 0.957 13 D HN 0.479 nan 8.370 nan 0.000 0.484 14 E N 0.270 120.477 120.200 0.012 0.000 2.434 14 E HA 0.191 4.540 4.350 -0.001 0.000 0.207 14 E C 1.245 177.857 176.600 0.021 0.000 0.929 14 E CA -0.146 56.265 56.400 0.019 0.000 1.001 14 E CB 0.472 30.186 29.700 0.023 0.000 1.016 14 E HN 0.024 nan 8.360 nan 0.000 0.502 15 G N 1.531 110.340 108.800 0.015 0.000 2.460 15 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.230 15 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.230 15 G C -0.176 174.735 174.900 0.019 0.000 1.248 15 G CA 0.237 45.348 45.100 0.018 0.000 0.863 15 G HN -0.067 nan 8.290 nan 0.000 0.549 16 T N 1.768 116.333 114.554 0.020 0.000 2.859 16 T HA 0.320 4.670 4.350 -0.001 0.000 0.281 16 T C 0.327 175.030 174.700 0.005 0.000 1.005 16 T CA -0.285 61.823 62.100 0.013 0.000 1.025 16 T CB 1.416 70.292 68.868 0.013 0.000 0.977 16 T HN 0.571 nan 8.240 nan 0.000 0.458 17 Q N 2.522 122.323 119.800 0.003 0.000 2.311 17 Q HA 0.255 4.594 4.340 -0.001 0.000 0.272 17 Q C -0.352 175.642 176.000 -0.010 0.000 1.012 17 Q CA 0.260 56.062 55.803 -0.001 0.000 0.891 17 Q CB 0.413 29.153 28.738 0.004 0.000 1.201 17 Q HN 0.254 nan 8.270 nan 0.000 0.391 18 K N 2.246 122.633 120.400 -0.021 0.000 2.512 18 K HA 0.416 4.736 4.320 -0.001 0.000 0.263 18 K C -1.002 175.579 176.600 -0.032 0.000 0.966 18 K CA -0.849 55.419 56.287 -0.032 0.000 0.851 18 K CB 1.680 34.149 32.500 -0.052 0.000 1.395 18 K HN 0.592 nan 8.250 nan 0.000 0.440 19 N N 1.638 120.323 118.700 -0.026 0.000 2.489 19 N HA 0.279 5.018 4.740 -0.001 0.000 0.284 19 N C -1.017 174.480 175.510 -0.022 0.000 1.158 19 N CA -0.106 52.937 53.050 -0.011 0.000 0.965 19 N CB 1.422 39.908 38.487 -0.002 0.000 1.195 19 N HN 0.573 nan 8.380 nan 0.000 0.506 20 D N -1.150 119.253 120.400 0.004 0.000 2.592 20 D HA 0.155 4.794 4.640 -0.001 0.000 0.263 20 D C 0.703 177.029 176.300 0.044 0.000 1.132 20 D CA -0.565 53.440 54.000 0.007 0.000 0.996 20 D CB 1.539 42.346 40.800 0.012 0.000 1.442 20 D HN 0.411 nan 8.370 nan 0.000 0.486 21 R N -0.379 120.154 120.500 0.055 0.000 2.133 21 R HA -0.149 4.190 4.340 -0.001 0.000 0.247 21 R C 0.750 177.100 176.300 0.083 0.000 1.151 21 R CA 1.955 58.097 56.100 0.070 0.000 0.971 21 R CB -0.448 29.904 30.300 0.087 0.000 0.866 21 R HN 0.648 nan 8.270 nan 0.000 0.447 22 T N -3.651 110.966 114.554 0.106 0.000 2.859 22 T HA 0.388 4.737 4.350 -0.001 0.000 0.281 22 T C 0.973 175.723 174.700 0.084 0.000 1.005 22 T CA -0.414 61.743 62.100 0.096 0.000 1.025 22 T CB 1.903 70.836 68.868 0.107 0.000 0.977 22 T HN 0.202 nan 8.240 nan 0.000 0.458 23 G N 1.977 110.812 108.800 0.059 0.000 2.780 23 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.205 23 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.205 23 G C 1.009 175.943 174.900 0.056 0.000 1.158 23 G CA 0.717 45.847 45.100 0.049 0.000 0.812 23 G HN 0.848 nan 8.290 nan 0.000 0.521 24 T N 0.413 115.017 114.554 0.084 0.000 2.674 24 T HA 0.289 4.639 4.350 -0.001 0.000 0.265 24 T C 1.431 176.196 174.700 0.109 0.000 1.039 24 T CA 1.254 63.416 62.100 0.103 0.000 1.150 24 T CB -0.444 68.521 68.868 0.162 0.000 0.864 24 T HN 1.364 nan 8.240 nan 0.000 0.427 25 G N 1.087 109.954 108.800 0.112 0.000 2.785 25 G HA2 0.186 4.145 3.960 -0.001 0.000 0.686 25 G HA3 0.186 4.145 3.960 -0.001 0.000 0.686 25 G C -0.216 174.708 174.900 0.041 0.000 1.155 25 G CA -0.459 44.674 45.100 0.055 0.000 0.760 25 G HN 0.914 nan 8.290 nan 0.000 0.624 26 T N -1.497 113.037 114.554 -0.034 0.000 2.754 26 T HA 0.790 5.140 4.350 -0.001 0.000 0.296 26 T C -0.636 174.039 174.700 -0.043 0.000 1.205 26 T CA -0.961 61.088 62.100 -0.084 0.000 1.009 26 T CB 1.897 70.608 68.868 -0.263 0.000 1.368 26 T HN 1.188 nan 8.240 nan 0.000 0.509 27 L N 2.244 123.450 121.223 -0.028 0.000 2.343 27 L HA 0.690 5.030 4.340 -0.001 0.000 0.278 27 L C 0.025 176.905 176.870 0.017 0.000 0.996 27 L CA -0.609 54.230 54.840 -0.002 0.000 0.831 27 L CB 1.773 43.834 42.059 0.003 0.000 1.232 27 L HN 1.071 nan 8.230 nan 0.000 0.413 28 S N 4.147 119.863 115.700 0.027 0.000 2.709 28 S HA 0.905 5.374 4.470 -0.001 0.000 0.302 28 S C -0.617 174.023 174.600 0.067 0.000 1.127 28 S CA -0.763 57.476 58.200 0.065 0.000 0.905 28 S CB 2.562 65.811 63.200 0.082 0.000 1.151 28 S HN 0.542 nan 8.310 nan 0.000 0.510 29 I N -2.416 118.215 120.570 0.102 0.000 3.006 29 I HA 0.772 4.941 4.170 -0.001 0.000 0.306 29 I C -1.931 174.316 176.117 0.215 0.000 1.250 29 I CA -1.145 60.228 61.300 0.122 0.000 0.996 29 I CB 2.027 40.072 38.000 0.075 0.000 1.261 29 I HN 0.644 nan 8.210 nan 0.000 0.442 30 F N 3.221 123.188 119.950 0.029 0.000 2.467 30 F HA 0.805 5.331 4.527 -0.001 0.000 0.336 30 F C 0.381 176.197 175.800 0.027 0.000 1.123 30 F CA -0.096 57.919 58.000 0.024 0.000 0.964 30 F CB 1.458 40.467 39.000 0.015 0.000 1.136 30 F HN 0.987 nan 8.300 nan 0.000 0.447 31 G N 5.352 113.800 108.800 -0.586 0.000 3.445 31 G HA2 0.055 4.015 3.960 -0.001 0.000 0.680 31 G HA3 0.055 4.015 3.960 -0.001 0.000 0.680 31 G C -1.525 173.294 174.900 -0.136 0.000 0.972 31 G CA -0.184 44.620 45.100 -0.493 0.000 0.798 31 G HN 1.296 nan 8.290 nan 0.000 0.461 32 H N 1.844 120.767 119.070 -0.246 0.000 3.079 32 H HA 0.659 5.214 4.556 -0.001 0.000 0.356 32 H C -1.272 173.975 175.328 -0.134 0.000 1.221 32 H CA -0.478 55.502 56.048 -0.114 0.000 1.185 32 H CB 2.303 32.074 29.762 0.016 0.000 1.882 32 H HN 0.727 nan 8.280 nan 0.000 0.543 33 Q N 3.742 123.181 119.800 -0.602 0.000 2.347 33 Q HA 0.523 4.863 4.340 -0.001 0.000 0.271 33 Q C -1.498 174.305 176.000 -0.328 0.000 1.064 33 Q CA -0.807 54.789 55.803 -0.344 0.000 0.800 33 Q CB 2.622 31.186 28.738 -0.290 0.000 1.304 33 Q HN 0.669 nan 8.270 nan 0.000 0.438 34 M N 2.157 121.730 119.600 -0.046 0.000 2.518 34 M HA 0.544 5.023 4.480 -0.001 0.000 0.300 34 M C -1.532 174.616 176.300 -0.253 0.000 1.175 34 M CA -0.523 54.718 55.300 -0.099 0.000 0.890 34 M CB 2.448 35.136 32.600 0.147 0.000 1.710 34 M HN 0.561 nan 8.290 nan 0.000 0.453 35 R N 2.462 122.681 120.500 -0.469 0.000 2.575 35 R HA 0.617 4.957 4.340 -0.001 0.000 0.293 35 R C -2.201 173.765 176.300 -0.557 0.000 0.983 35 R CA -0.344 55.527 56.100 -0.381 0.000 0.887 35 R CB 1.197 31.365 30.300 -0.220 0.000 1.184 35 R HN 0.609 nan 8.270 nan 0.000 0.445 36 F N 3.130 123.133 119.950 0.089 0.000 2.513 36 F HA 0.279 4.806 4.527 0.000 0.000 0.358 36 F C 0.159 176.012 175.800 0.089 0.000 1.118 36 F CA -1.001 57.059 58.000 0.100 0.000 1.037 36 F CB 1.475 40.563 39.000 0.147 0.000 1.276 36 F HN 0.415 nan 8.300 nan 0.000 0.446 37 N N 3.438 122.253 118.700 0.192 0.000 2.399 37 N HA 0.062 4.801 4.740 -0.001 0.000 0.259 37 N C 0.821 176.423 175.510 0.153 0.000 1.160 37 N CA -0.042 53.092 53.050 0.140 0.000 0.946 37 N CB 0.634 39.174 38.487 0.089 0.000 1.156 37 N HN 0.501 nan 8.380 nan 0.000 0.489 38 L N 2.913 124.224 121.223 0.146 0.000 2.447 38 L HA -0.102 4.237 4.340 -0.001 0.000 0.225 38 L C 2.041 178.997 176.870 0.144 0.000 1.148 38 L CA 1.204 56.125 54.840 0.135 0.000 0.808 38 L CB -0.818 41.273 42.059 0.053 0.000 0.928 38 L HN 0.617 nan 8.230 nan 0.000 0.448 39 Q N -0.492 119.374 119.800 0.110 0.000 2.230 39 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 39 Q C 1.141 177.202 176.000 0.102 0.000 0.963 39 Q CA 1.005 56.868 55.803 0.101 0.000 0.866 39 Q CB 0.061 28.845 28.738 0.076 0.000 0.931 39 Q HN 0.404 nan 8.270 nan 0.000 0.452 40 D N -0.153 120.309 120.400 0.104 0.000 2.323 40 D HA 0.218 4.857 4.640 -0.001 0.000 0.239 40 D C 0.114 176.476 176.300 0.104 0.000 1.129 40 D CA 0.913 54.970 54.000 0.095 0.000 0.865 40 D CB -0.001 40.855 40.800 0.094 0.000 0.913 40 D HN 0.299 nan 8.370 nan 0.000 0.517 41 G N 0.696 109.570 108.800 0.124 0.000 2.570 41 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.686 41 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.686 41 G C -0.893 174.095 174.900 0.147 0.000 1.257 41 G CA -1.136 44.045 45.100 0.134 0.000 0.846 41 G HN 0.102 nan 8.290 nan 0.000 0.627 42 F N 3.417 123.360 119.950 -0.012 0.000 2.495 42 F HA 0.522 5.050 4.527 0.002 0.000 0.365 42 F C -0.945 174.773 175.800 -0.137 0.000 1.090 42 F CA -1.516 56.437 58.000 -0.079 0.000 1.235 42 F CB 1.238 40.126 39.000 -0.187 0.000 1.119 42 F HN 0.255 nan 8.300 nan 0.000 0.562 43 P HA 0.038 nan 4.420 nan 0.000 0.226 43 P C -0.828 176.074 177.300 -0.665 0.000 1.783 43 P CA 0.098 62.776 63.100 -0.705 0.000 0.980 43 P CB 0.053 31.144 31.700 -1.015 0.000 1.967 44 L N 2.883 123.916 121.223 -0.317 0.000 2.277 44 L HA 0.201 4.541 4.340 -0.001 0.000 0.284 44 L C -0.034 176.749 176.870 -0.145 0.000 1.028 44 L CA -0.762 53.935 54.840 -0.238 0.000 0.835 44 L CB 1.215 43.161 42.059 -0.188 0.000 1.215 44 L HN -0.146 nan 8.230 nan 0.000 0.425 45 V N 4.234 124.008 119.914 -0.234 0.000 2.814 45 V HA -0.142 3.978 4.120 -0.001 0.000 0.298 45 V C 1.568 177.697 176.094 0.058 0.000 1.195 45 V CA 1.534 63.727 62.300 -0.177 0.000 1.323 45 V CB -0.016 31.588 31.823 -0.365 0.000 0.842 45 V HN 0.994 nan 8.190 nan 0.000 0.494 46 T N -0.665 113.943 114.554 0.091 0.000 2.990 46 T HA -0.034 4.315 4.350 -0.001 0.000 0.250 46 T C 1.340 176.132 174.700 0.154 0.000 1.041 46 T CA 0.485 62.661 62.100 0.126 0.000 1.010 46 T CB -0.054 68.873 68.868 0.097 0.000 1.003 46 T HN 0.789 nan 8.240 nan 0.000 0.499 47 T N -0.169 114.486 114.554 0.169 0.000 3.284 47 T HA 0.256 4.606 4.350 -0.001 0.000 0.252 47 T C 0.217 174.994 174.700 0.129 0.000 1.144 47 T CA -0.151 62.071 62.100 0.203 0.000 1.021 47 T CB -0.399 68.528 68.868 0.098 0.000 0.984 47 T HN 0.565 nan 8.240 nan 0.000 0.545 48 K N 0.500 120.964 120.400 0.106 0.000 2.569 48 K HA 0.297 4.616 4.320 -0.001 0.000 0.259 48 K C -1.301 175.342 176.600 0.071 0.000 0.932 48 K CA -0.809 55.524 56.287 0.076 0.000 0.833 48 K CB 1.856 34.358 32.500 0.004 0.000 1.340 48 K HN 0.039 nan 8.250 nan 0.000 0.429 49 R N 3.377 123.924 120.500 0.078 0.000 2.370 49 R HA 0.256 4.596 4.340 -0.001 0.000 0.309 49 R C -1.119 175.272 176.300 0.152 0.000 1.059 49 R CA 0.081 56.239 56.100 0.098 0.000 0.981 49 R CB 0.125 30.469 30.300 0.073 0.000 0.972 49 R HN 0.640 nan 8.270 nan 0.000 0.437 50 C N 3.592 123.040 119.300 0.247 0.000 3.108 50 C HA 0.662 5.121 4.460 -0.001 0.000 0.321 50 C C -0.904 174.178 174.990 0.152 0.000 1.357 50 C CA -0.604 58.479 59.018 0.109 0.000 1.562 50 C CB 2.069 29.768 27.740 -0.067 0.000 2.003 50 C HN 1.033 nan 8.230 nan 0.000 0.460 51 H N -0.495 118.552 119.070 -0.038 0.000 3.017 51 H HA 0.464 5.020 4.556 -0.000 0.000 0.346 51 H C -1.228 173.995 175.328 -0.174 0.000 1.286 51 H CA -0.654 55.346 56.048 -0.080 0.000 1.120 51 H CB 0.657 30.423 29.762 0.007 0.000 1.860 51 H HN 0.361 nan 8.280 nan 0.000 0.542 52 L N 1.048 122.181 121.223 -0.150 0.000 2.592 52 L HA 0.258 4.597 4.340 -0.001 0.000 0.227 52 L C 2.661 179.494 176.870 -0.062 0.000 1.127 52 L CA 0.333 55.014 54.840 -0.265 0.000 0.884 52 L CB -0.590 41.243 42.059 -0.378 0.000 1.065 52 L HN 0.585 nan 8.230 nan 0.000 0.457 53 R N -0.640 120.052 120.500 0.320 0.000 2.103 53 R HA -0.179 4.160 4.340 -0.001 0.000 0.234 53 R C 2.312 178.751 176.300 0.231 0.000 1.132 53 R CA 2.108 58.472 56.100 0.440 0.000 0.925 53 R CB -0.464 30.076 30.300 0.400 0.000 0.842 53 R HN 0.267 nan 8.270 nan 0.000 0.430 54 S N 0.481 116.344 115.700 0.271 0.000 2.368 54 S HA -0.090 4.379 4.470 -0.001 0.000 0.224 54 S C 1.989 176.656 174.600 0.111 0.000 1.029 54 S CA 1.067 59.426 58.200 0.265 0.000 0.988 54 S CB -0.222 63.223 63.200 0.408 0.000 0.838 54 S HN 0.214 nan 8.310 nan 0.000 0.462 55 I N 1.515 121.911 120.570 -0.291 0.000 2.127 55 I HA -0.220 3.950 4.170 -0.001 0.000 0.241 55 I C 2.106 178.052 176.117 -0.285 0.000 1.075 55 I CA 1.364 62.316 61.300 -0.581 0.000 1.334 55 I CB -0.434 37.062 38.000 -0.840 0.000 1.040 55 I HN 0.247 nan 8.210 nan 0.000 0.405 56 I N -0.085 120.330 120.570 -0.258 0.000 2.208 56 I HA -0.337 3.833 4.170 -0.001 0.000 0.245 56 I C 2.632 178.738 176.117 -0.018 0.000 1.097 56 I CA 1.352 62.512 61.300 -0.234 0.000 1.363 56 I CB -0.707 37.145 38.000 -0.248 0.000 1.051 56 I HN 0.344 nan 8.210 nan 0.000 0.413 57 H N 0.198 119.381 119.070 0.187 0.000 2.357 57 H HA -0.164 4.390 4.556 -0.003 0.000 0.301 57 H C 2.083 177.535 175.328 0.206 0.000 1.082 57 H CA 1.490 57.686 56.048 0.247 0.000 1.342 57 H CB -0.327 29.484 29.762 0.082 0.000 1.389 57 H HN 0.446 nan 8.280 nan 0.000 0.511 58 E N 0.543 120.824 120.200 0.135 0.000 2.085 58 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 58 E C 2.181 178.557 176.600 -0.373 0.000 0.994 58 E CA 0.766 57.100 56.400 -0.109 0.000 0.801 58 E CB -0.022 29.561 29.700 -0.195 0.000 0.743 58 E HN 0.136 nan 8.360 nan 0.000 0.453 59 L N 0.904 122.005 121.223 -0.202 0.000 2.046 59 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 59 L C 2.153 179.109 176.870 0.143 0.000 1.077 59 L CA 1.501 56.316 54.840 -0.042 0.000 0.747 59 L CB -0.375 41.649 42.059 -0.059 0.000 0.896 59 L HN 0.236 nan 8.230 nan 0.000 0.432 60 L N -2.495 118.843 121.223 0.191 0.000 2.156 60 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 60 L C 2.316 179.321 176.870 0.225 0.000 1.095 60 L CA 1.026 56.022 54.840 0.260 0.000 0.770 60 L CB -0.689 41.573 42.059 0.338 0.000 0.914 60 L HN 0.479 nan 8.230 nan 0.000 0.439 61 W N 0.855 122.162 121.300 0.011 0.000 2.354 61 W HA -0.210 4.450 4.660 -0.001 0.000 0.315 61 W C 2.284 178.844 176.519 0.068 0.000 1.206 61 W CA 1.230 58.545 57.345 -0.050 0.000 1.290 61 W CB -0.450 29.031 29.460 0.035 0.000 1.152 61 W HN -0.014 nan 8.180 nan 0.000 0.489 62 F N 0.624 120.550 119.950 -0.040 0.000 2.095 62 F HA -0.206 4.321 4.527 0.001 0.000 0.298 62 F C 2.323 178.077 175.800 -0.077 0.000 1.104 62 F CA 1.456 59.248 58.000 -0.346 0.000 1.232 62 F CB -1.587 37.057 39.000 -0.593 0.000 0.987 62 F HN -0.149 nan 8.300 nan 0.000 0.475 63 L N -0.614 120.838 121.223 0.381 0.000 2.362 63 L HA -0.159 4.181 4.340 -0.001 0.000 0.219 63 L C 1.891 178.966 176.870 0.341 0.000 1.134 63 L CA 0.733 55.864 54.840 0.484 0.000 0.807 63 L CB -0.510 41.847 42.059 0.495 0.000 0.927 63 L HN 0.148 nan 8.230 nan 0.000 0.447 64 Q N -0.065 119.826 119.800 0.151 0.000 2.360 64 Q HA 0.131 4.470 4.340 -0.001 0.000 0.202 64 Q C 1.443 177.415 176.000 -0.046 0.000 0.915 64 Q CA 0.654 56.476 55.803 0.032 0.000 0.943 64 Q CB 0.637 29.362 28.738 -0.021 0.000 1.064 64 Q HN 0.497 nan 8.270 nan 0.000 0.511 65 G N 1.873 110.649 108.800 -0.039 0.000 2.179 65 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.257 65 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.257 65 G C -0.143 174.635 174.900 -0.202 0.000 1.010 65 G CA 0.539 45.581 45.100 -0.097 0.000 0.736 65 G HN 0.342 nan 8.290 nan 0.000 0.513 66 D N 0.018 120.223 120.400 -0.325 0.000 2.256 66 D HA 0.518 5.158 4.640 -0.001 0.000 0.250 66 D C 1.566 177.463 176.300 -0.672 0.000 1.093 66 D CA 0.622 54.405 54.000 -0.361 0.000 0.882 66 D CB 0.991 41.659 40.800 -0.219 0.000 1.185 66 D HN 0.280 nan 8.370 nan 0.000 0.437 67 T N -0.028 114.386 114.554 -0.234 0.000 3.058 67 T HA 0.133 4.483 4.350 -0.001 0.000 0.278 67 T C 0.551 175.451 174.700 0.334 0.000 0.974 67 T CA -0.647 61.384 62.100 -0.116 0.000 0.893 67 T CB 0.104 68.909 68.868 -0.105 0.000 1.138 67 T HN 0.242 nan 8.240 nan 0.000 0.529 68 N N 2.089 121.037 118.700 0.415 0.000 2.456 68 N HA 0.273 5.013 4.740 -0.001 0.000 0.288 68 N C 1.098 176.878 175.510 0.450 0.000 1.059 68 N CA -0.564 52.699 53.050 0.355 0.000 0.946 68 N CB 1.595 40.208 38.487 0.210 0.000 1.150 68 N HN 0.443 nan 8.380 nan 0.000 0.479 69 I N 0.821 121.472 120.570 0.135 0.000 3.444 69 I HA 0.074 4.244 4.170 -0.001 0.000 0.287 69 I C 1.640 177.578 176.117 -0.298 0.000 1.302 69 I CA 0.085 61.239 61.300 -0.244 0.000 1.368 69 I CB -0.251 37.492 38.000 -0.428 0.000 1.048 69 I HN 0.365 nan 8.210 nan 0.000 0.487 70 A N 2.267 125.051 122.820 -0.060 0.000 1.869 70 A HA -0.331 3.989 4.320 -0.001 0.000 0.218 70 A C 2.312 179.895 177.584 -0.002 0.000 1.203 70 A CA 2.364 54.400 52.037 -0.001 0.000 0.638 70 A CB -1.370 17.684 19.000 0.089 0.000 0.831 70 A HN 0.692 nan 8.150 nan 0.000 0.450 71 Y N 0.599 120.862 120.300 -0.061 0.000 2.165 71 Y HA -0.184 4.365 4.550 -0.002 0.000 0.286 71 Y C 1.965 177.724 175.900 -0.235 0.000 1.155 71 Y CA 1.911 59.961 58.100 -0.084 0.000 1.164 71 Y CB -0.333 38.154 38.460 0.045 0.000 0.978 71 Y HN 0.234 nan 8.280 nan 0.000 0.513 72 L N -0.902 120.027 121.223 -0.490 0.000 2.083 72 L HA -0.267 4.072 4.340 -0.001 0.000 0.209 72 L C 2.335 178.993 176.870 -0.353 0.000 1.083 72 L CA 1.778 56.265 54.840 -0.588 0.000 0.752 72 L CB -0.782 40.872 42.059 -0.674 0.000 0.899 72 L HN 0.383 nan 8.230 nan 0.000 0.433 73 H N -0.359 118.522 119.070 -0.315 0.000 2.428 73 H HA -0.102 4.453 4.556 -0.001 0.000 0.296 73 H C 1.969 177.148 175.328 -0.249 0.000 1.062 73 H CA 0.610 56.520 56.048 -0.230 0.000 1.350 73 H CB 0.336 30.012 29.762 -0.145 0.000 1.403 73 H HN 0.405 nan 8.280 nan 0.000 0.533 74 E N 0.496 120.597 120.200 -0.166 0.000 2.265 74 E HA -0.101 4.249 4.350 -0.001 0.000 0.196 74 E C 0.623 177.042 176.600 -0.303 0.000 0.996 74 E CA 0.603 56.880 56.400 -0.205 0.000 0.832 74 E CB 0.131 29.710 29.700 -0.202 0.000 0.756 74 E HN 0.507 nan 8.360 nan 0.000 0.491 75 N N 1.063 119.496 118.700 -0.445 0.000 2.338 75 N HA -0.000 4.739 4.740 -0.001 0.000 0.251 75 N C -0.404 174.903 175.510 -0.340 0.000 1.199 75 N CA -0.114 52.633 53.050 -0.504 0.000 0.879 75 N CB 0.628 38.516 38.487 -0.998 0.000 1.159 75 N HN 0.005 nan 8.380 nan 0.000 0.514 76 N N 1.009 119.572 118.700 -0.228 0.000 2.705 76 N HA -0.173 4.567 4.740 -0.001 0.000 0.255 76 N C -1.421 174.032 175.510 -0.094 0.000 1.008 76 N CA 0.335 53.298 53.050 -0.146 0.000 0.742 76 N CB -1.242 37.166 38.487 -0.131 0.000 0.906 76 N HN 0.002 nan 8.380 nan 0.000 0.541 77 V N 1.507 121.363 119.914 -0.096 0.000 2.313 77 V HA 0.304 4.424 4.120 -0.001 0.000 0.278 77 V C 1.426 177.520 176.094 -0.000 0.000 1.017 77 V CA 0.121 62.394 62.300 -0.044 0.000 0.823 77 V CB 1.227 32.984 31.823 -0.109 0.000 1.010 77 V HN 0.527 nan 8.190 nan 0.000 0.443 78 T N 1.733 116.310 114.554 0.037 0.000 3.163 78 T HA 0.104 4.453 4.350 -0.001 0.000 0.252 78 T C 1.571 176.307 174.700 0.061 0.000 1.056 78 T CA 0.361 62.503 62.100 0.069 0.000 0.947 78 T CB -0.422 68.475 68.868 0.049 0.000 1.016 78 T HN 0.599 nan 8.240 nan 0.000 0.554 79 I N -0.673 119.910 120.570 0.022 0.000 2.248 79 I HA 0.073 4.243 4.170 -0.001 0.000 0.248 79 I C 1.967 178.197 176.117 0.189 0.000 1.107 79 I CA 1.645 62.963 61.300 0.030 0.000 1.373 79 I CB -0.802 37.130 38.000 -0.112 0.000 1.055 79 I HN 0.328 nan 8.210 nan 0.000 0.418 80 G N 0.284 109.167 108.800 0.137 0.000 3.805 80 G HA2 0.131 4.091 3.960 -0.001 0.000 0.290 80 G HA3 0.131 4.091 3.960 -0.001 0.000 0.290 80 G C 0.398 175.462 174.900 0.273 0.000 1.077 80 G CA -0.135 45.154 45.100 0.315 0.000 0.852 80 G HN 0.239 nan 8.290 nan 0.000 0.531 81 D N 0.960 121.442 120.400 0.137 0.000 2.120 81 D HA -0.069 4.571 4.640 -0.001 0.000 0.202 81 D C 1.857 178.065 176.300 -0.155 0.000 0.972 81 D CA 0.633 54.647 54.000 0.024 0.000 0.837 81 D CB 0.138 40.971 40.800 0.056 0.000 0.989 81 D HN 0.198 nan 8.370 nan 0.000 0.469 82 E N -0.420 119.465 120.200 -0.525 0.000 2.533 82 E HA -0.117 4.232 4.350 -0.001 0.000 0.203 82 E C 0.972 176.874 176.600 -1.163 0.000 1.101 82 E CA 0.366 56.167 56.400 -0.999 0.000 0.894 82 E CB -0.106 28.653 29.700 -1.567 0.000 0.843 82 E HN 0.603 nan 8.360 nan 0.000 0.552 83 W N -0.715 120.609 121.300 0.040 0.000 2.340 83 W HA 0.366 5.025 4.660 -0.002 0.000 0.250 83 W C 0.716 177.260 176.519 0.042 0.000 0.952 83 W CA -0.537 56.834 57.345 0.044 0.000 1.219 83 W CB -0.042 29.455 29.460 0.062 0.000 0.921 83 W HN -0.126 nan 8.180 nan 0.000 0.603 84 A N 2.283 125.226 122.820 0.204 0.000 2.425 84 A HA 0.288 4.608 4.320 -0.001 0.000 0.242 84 A C 0.168 177.801 177.584 0.081 0.000 1.077 84 A CA 0.508 52.628 52.037 0.138 0.000 0.781 84 A CB 0.021 19.073 19.000 0.088 0.000 1.020 84 A HN 0.242 nan 8.150 nan 0.000 0.494 85 D N -0.261 120.182 120.400 0.071 0.000 2.539 85 D HA 0.333 4.973 4.640 -0.001 0.000 0.276 85 D C 0.760 177.083 176.300 0.038 0.000 1.206 85 D CA -0.464 53.565 54.000 0.048 0.000 1.081 85 D CB 0.236 41.063 40.800 0.045 0.000 1.142 85 D HN 0.378 nan 8.370 nan 0.000 0.595 86 E N -0.107 120.110 120.200 0.030 0.000 2.108 86 E HA -0.261 4.088 4.350 -0.001 0.000 0.203 86 E C 1.175 177.795 176.600 0.033 0.000 1.022 86 E CA 1.633 58.049 56.400 0.027 0.000 0.823 86 E CB -0.762 28.951 29.700 0.021 0.000 0.744 86 E HN 0.588 nan 8.360 nan 0.000 0.456 87 N N -0.479 118.242 118.700 0.036 0.000 2.383 87 N HA 0.147 4.886 4.740 -0.001 0.000 0.192 87 N C 0.830 176.368 175.510 0.047 0.000 1.141 87 N CA 0.373 53.447 53.050 0.040 0.000 0.851 87 N CB 0.597 39.106 38.487 0.038 0.000 0.976 87 N HN 0.226 nan 8.380 nan 0.000 0.465 88 G N 0.857 109.685 108.800 0.046 0.000 2.147 88 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.244 88 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.244 88 G C -0.636 174.307 174.900 0.071 0.000 1.005 88 G CA -0.210 44.912 45.100 0.038 0.000 0.713 88 G HN 0.294 nan 8.290 nan 0.000 0.515 89 D N -0.777 119.671 120.400 0.080 0.000 2.294 89 D HA 0.579 5.218 4.640 -0.001 0.000 0.250 89 D C 1.387 177.757 176.300 0.117 0.000 1.058 89 D CA -0.263 53.796 54.000 0.098 0.000 0.950 89 D CB 1.443 42.282 40.800 0.066 0.000 1.158 89 D HN 0.115 nan 8.370 nan 0.000 0.453 90 L N 0.365 121.666 121.223 0.130 0.000 3.086 90 L HA 0.269 4.609 4.340 -0.001 0.000 0.274 90 L C 1.020 177.921 176.870 0.051 0.000 1.184 90 L CA 0.047 54.967 54.840 0.134 0.000 1.002 90 L CB 0.495 42.687 42.059 0.222 0.000 1.383 90 L HN 0.666 nan 8.230 nan 0.000 0.582 91 G N 1.503 110.315 108.800 0.020 0.000 2.698 91 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.225 91 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.225 91 G C -2.663 172.188 174.900 -0.082 0.000 1.345 91 G CA -0.588 44.491 45.100 -0.035 0.000 0.871 91 G HN -0.042 nan 8.290 nan 0.000 0.540 92 P HA 0.365 nan 4.420 nan 0.000 0.237 92 P C 0.760 177.920 177.300 -0.234 0.000 1.788 92 P CA 0.540 63.535 63.100 -0.175 0.000 1.061 92 P CB -0.106 31.478 31.700 -0.193 0.000 1.967 93 V N -0.014 119.762 119.914 -0.230 0.000 3.553 93 V HA 0.237 4.356 4.120 -0.001 0.000 0.287 93 V C 1.548 177.427 176.094 -0.359 0.000 1.111 93 V CA -0.507 61.587 62.300 -0.345 0.000 0.950 93 V CB -0.795 30.852 31.823 -0.293 0.000 1.243 93 V HN 0.123 nan 8.190 nan 0.000 0.443 94 Y N 1.435 121.529 120.300 -0.343 0.000 2.066 94 Y HA -0.326 4.224 4.550 -0.000 0.000 0.235 94 Y C 2.745 178.159 175.900 -0.811 0.000 1.262 94 Y CA 2.979 60.663 58.100 -0.694 0.000 1.032 94 Y CB -1.869 35.857 38.460 -1.225 0.000 0.832 94 Y HN 0.790 nan 8.280 nan 0.000 0.520 95 G N -0.813 107.672 108.800 -0.526 0.000 2.529 95 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.219 95 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.219 95 G C 1.638 176.418 174.900 -0.199 0.000 1.177 95 G CA 1.671 46.527 45.100 -0.408 0.000 0.773 95 G HN 0.376 nan 8.290 nan 0.000 0.573 96 K N 0.045 120.326 120.400 -0.199 0.000 2.026 96 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 96 K C 2.639 179.221 176.600 -0.030 0.000 1.048 96 K CA 1.474 57.680 56.287 -0.135 0.000 0.929 96 K CB -0.283 32.114 32.500 -0.171 0.000 0.713 96 K HN 0.219 nan 8.250 nan 0.000 0.439 97 Q N -0.603 119.207 119.800 0.015 0.000 2.079 97 Q HA -0.124 4.216 4.340 -0.001 0.000 0.200 97 Q C 2.037 178.320 176.000 0.472 0.000 0.974 97 Q CA 1.379 57.312 55.803 0.215 0.000 0.840 97 Q CB -0.611 28.256 28.738 0.215 0.000 0.898 97 Q HN 0.408 nan 8.270 nan 0.000 0.430 98 W N 1.344 122.732 121.300 0.146 0.000 2.333 98 W HA -0.124 4.535 4.660 -0.001 0.000 0.316 98 W C 2.194 178.809 176.519 0.161 0.000 1.215 98 W CA 0.970 58.424 57.345 0.181 0.000 1.278 98 W CB -0.401 29.167 29.460 0.180 0.000 1.154 98 W HN 0.143 nan 8.180 nan 0.000 0.486 99 R N -1.191 119.516 120.500 0.345 0.000 2.175 99 R HA 0.284 4.624 4.340 -0.001 0.000 0.202 99 R C 0.636 176.995 176.300 0.098 0.000 1.018 99 R CA 1.061 57.277 56.100 0.193 0.000 1.029 99 R CB -0.628 29.733 30.300 0.102 0.000 0.959 99 R HN 0.037 nan 8.270 nan 0.000 0.480 100 A N 0.532 123.378 122.820 0.043 0.000 3.308 100 A HA 0.143 4.462 4.320 -0.001 0.000 0.275 100 A C -1.022 176.575 177.584 0.020 0.000 0.950 100 A CA -0.665 51.316 52.037 -0.094 0.000 0.987 100 A CB -0.150 18.537 19.000 -0.521 0.000 1.146 100 A HN 0.305 nan 8.150 nan 0.000 0.488 101 W N 3.768 125.081 121.300 0.023 0.000 2.397 101 W HA 0.277 4.936 4.660 -0.001 0.000 0.327 101 W C -2.935 173.663 176.519 0.131 0.000 1.421 101 W CA -1.661 55.719 57.345 0.059 0.000 1.288 101 W CB 0.751 30.254 29.460 0.071 0.000 1.312 101 W HN 0.310 nan 8.180 nan 0.000 0.559 102 P HA 0.083 nan 4.420 nan 0.000 0.292 102 P C 0.078 177.594 177.300 0.360 0.000 1.287 102 P CA 0.060 63.371 63.100 0.353 0.000 0.800 102 P CB 1.425 33.255 31.700 0.216 0.000 0.945 103 T N 0.989 115.729 114.554 0.309 0.000 2.816 103 T HA 0.256 4.606 4.350 -0.001 0.000 0.282 103 T C -1.604 173.183 174.700 0.144 0.000 0.993 103 T CA -1.628 60.621 62.100 0.247 0.000 0.994 103 T CB -0.428 68.530 68.868 0.149 0.000 1.025 103 T HN 0.128 nan 8.240 nan 0.000 0.529 104 P HA -0.104 nan 4.420 nan 0.000 0.216 104 P C 0.965 178.290 177.300 0.042 0.000 1.150 104 P CA 1.234 64.377 63.100 0.071 0.000 0.843 104 P CB -0.051 31.688 31.700 0.065 0.000 0.787 105 D N -2.465 117.957 120.400 0.036 0.000 2.358 105 D HA 0.112 4.752 4.640 -0.001 0.000 0.224 105 D C 1.018 177.315 176.300 -0.004 0.000 1.123 105 D CA 0.392 54.400 54.000 0.014 0.000 0.833 105 D CB -0.426 40.381 40.800 0.011 0.000 0.946 105 D HN 0.213 nan 8.370 nan 0.000 0.505 106 G N 1.092 109.891 108.800 -0.001 0.000 2.141 106 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.242 106 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.242 106 G C 0.226 175.043 174.900 -0.138 0.000 0.982 106 G CA -0.478 44.590 45.100 -0.054 0.000 0.662 106 G HN 0.314 nan 8.290 nan 0.000 0.527 107 R N 0.465 120.935 120.500 -0.051 0.000 2.390 107 R HA 0.386 4.726 4.340 -0.001 0.000 0.291 107 R C -0.294 176.037 176.300 0.051 0.000 1.070 107 R CA -0.423 55.647 56.100 -0.050 0.000 1.014 107 R CB 0.315 30.626 30.300 0.019 0.000 1.007 107 R HN 0.349 nan 8.270 nan 0.000 0.466 108 H N 3.291 122.411 119.070 0.083 0.000 2.487 108 H HA 0.323 4.878 4.556 -0.001 0.000 0.333 108 H C 0.110 175.505 175.328 0.112 0.000 1.114 108 H CA -0.432 55.682 56.048 0.110 0.000 1.310 108 H CB 1.165 30.973 29.762 0.077 0.000 1.462 108 H HN 0.263 nan 8.280 nan 0.000 0.516 109 I N 2.620 123.366 120.570 0.293 0.000 2.411 109 I HA 0.017 4.186 4.170 -0.001 0.000 0.284 109 I C 0.309 176.524 176.117 0.163 0.000 1.012 109 I CA -0.822 60.581 61.300 0.170 0.000 1.119 109 I CB 0.999 39.045 38.000 0.076 0.000 1.261 109 I HN 0.481 nan 8.210 nan 0.000 0.448 110 D N 5.974 126.451 120.400 0.128 0.000 2.402 110 D HA 0.128 4.768 4.640 -0.001 0.000 0.235 110 D C 1.133 177.508 176.300 0.126 0.000 1.226 110 D CA 0.173 54.256 54.000 0.139 0.000 0.918 110 D CB 0.836 41.710 40.800 0.124 0.000 1.043 110 D HN 0.446 nan 8.370 nan 0.000 0.506 111 Q N 2.866 122.742 119.800 0.127 0.000 2.079 111 Q HA -0.125 4.215 4.340 -0.001 0.000 0.200 111 Q C 1.703 177.737 176.000 0.057 0.000 0.974 111 Q CA 0.723 56.552 55.803 0.044 0.000 0.840 111 Q CB 0.247 28.983 28.738 -0.003 0.000 0.898 111 Q HN 0.595 nan 8.270 nan 0.000 0.430 112 I N 0.743 121.407 120.570 0.157 0.000 2.127 112 I HA -0.258 3.912 4.170 -0.001 0.000 0.241 112 I C 2.229 178.429 176.117 0.139 0.000 1.075 112 I CA 1.641 63.046 61.300 0.176 0.000 1.334 112 I CB -1.656 36.577 38.000 0.389 0.000 1.040 112 I HN 0.197 nan 8.210 nan 0.000 0.405 113 T N 0.710 115.411 114.554 0.246 0.000 2.708 113 T HA -0.155 4.195 4.350 -0.001 0.000 0.266 113 T C 1.915 176.658 174.700 0.072 0.000 1.037 113 T CA 2.122 64.334 62.100 0.186 0.000 1.146 113 T CB -0.420 68.592 68.868 0.240 0.000 0.865 113 T HN 0.369 nan 8.240 nan 0.000 0.435 114 T N 1.850 116.437 114.554 0.055 0.000 2.665 114 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 114 T C 2.106 176.796 174.700 -0.017 0.000 1.035 114 T CA 1.161 63.267 62.100 0.010 0.000 1.151 114 T CB -0.674 68.186 68.868 -0.012 0.000 0.862 114 T HN 0.135 nan 8.240 nan 0.000 0.438 115 V N 1.428 121.326 119.914 -0.027 0.000 2.407 115 V HA -0.102 4.017 4.120 -0.001 0.000 0.248 115 V C 2.503 178.530 176.094 -0.112 0.000 1.055 115 V CA 1.146 63.412 62.300 -0.057 0.000 1.049 115 V CB -0.545 31.257 31.823 -0.036 0.000 0.662 115 V HN 0.391 nan 8.190 nan 0.000 0.455 116 L N 0.099 121.259 121.223 -0.105 0.000 2.046 116 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 116 L C 2.158 178.982 176.870 -0.077 0.000 1.077 116 L CA 2.144 56.912 54.840 -0.120 0.000 0.747 116 L CB -1.746 40.253 42.059 -0.099 0.000 0.896 116 L HN 0.500 nan 8.230 nan 0.000 0.432 117 N N -0.949 117.726 118.700 -0.042 0.000 2.244 117 N HA -0.189 4.550 4.740 -0.001 0.000 0.183 117 N C 1.735 177.224 175.510 -0.035 0.000 1.016 117 N CA 0.644 53.678 53.050 -0.028 0.000 0.866 117 N CB 0.039 38.521 38.487 -0.008 0.000 0.980 117 N HN 0.476 nan 8.380 nan 0.000 0.430 118 Q N 0.583 120.358 119.800 -0.041 0.000 2.119 118 Q HA -0.043 4.297 4.340 -0.001 0.000 0.201 118 Q C 2.055 178.026 176.000 -0.048 0.000 0.972 118 Q CA 0.839 56.619 55.803 -0.038 0.000 0.847 118 Q CB 0.042 28.761 28.738 -0.031 0.000 0.903 118 Q HN 0.418 nan 8.270 nan 0.000 0.433 119 L N 0.460 121.640 121.223 -0.071 0.000 2.056 119 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 119 L C 2.285 179.115 176.870 -0.066 0.000 1.078 119 L CA 1.210 56.000 54.840 -0.082 0.000 0.749 119 L CB -0.272 41.705 42.059 -0.137 0.000 0.901 119 L HN 0.122 nan 8.230 nan 0.000 0.433 120 K N 0.182 120.546 120.400 -0.061 0.000 2.025 120 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 120 K C 1.598 178.177 176.600 -0.036 0.000 1.049 120 K CA 1.812 58.072 56.287 -0.045 0.000 0.933 120 K CB -0.160 32.317 32.500 -0.038 0.000 0.714 120 K HN 0.393 nan 8.250 nan 0.000 0.438 121 N N -0.255 118.426 118.700 -0.033 0.000 2.388 121 N HA -0.055 4.684 4.740 -0.001 0.000 0.176 121 N C -0.311 175.182 175.510 -0.028 0.000 1.062 121 N CA 0.300 53.334 53.050 -0.026 0.000 0.895 121 N CB 0.600 39.075 38.487 -0.020 0.000 1.018 121 N HN -0.015 nan 8.380 nan 0.000 0.456 122 D N -0.371 120.009 120.400 -0.033 0.000 2.846 122 D HA 0.116 4.755 4.640 -0.001 0.000 0.279 122 D C -2.055 174.220 176.300 -0.042 0.000 1.222 122 D CA -1.793 52.187 54.000 -0.034 0.000 0.769 122 D CB 0.900 41.684 40.800 -0.027 0.000 1.299 122 D HN -0.041 nan 8.370 nan 0.000 0.537 123 P HA -0.068 nan 4.420 nan 0.000 0.220 123 P C 0.681 177.921 177.300 -0.100 0.000 1.148 123 P CA 0.685 63.740 63.100 -0.074 0.000 0.803 123 P CB 0.655 32.307 31.700 -0.080 0.000 0.782 124 D N -0.046 120.303 120.400 -0.085 0.000 2.269 124 D HA -0.042 4.598 4.640 -0.001 0.000 0.208 124 D C 0.997 177.263 176.300 -0.056 0.000 0.963 124 D CA 0.530 54.475 54.000 -0.091 0.000 0.864 124 D CB -0.344 40.419 40.800 -0.062 0.000 0.936 124 D HN 0.142 nan 8.370 nan 0.000 0.505 125 S N 0.296 115.974 115.700 -0.036 0.000 2.571 125 S HA -0.091 4.378 4.470 -0.001 0.000 0.298 125 S C 0.968 175.575 174.600 0.013 0.000 1.280 125 S CA 0.161 58.353 58.200 -0.012 0.000 1.052 125 S CB 0.486 63.679 63.200 -0.013 0.000 0.799 125 S HN 0.120 nan 8.310 nan 0.000 0.501 126 R N 2.012 122.526 120.500 0.024 0.000 2.507 126 R HA 0.186 4.526 4.340 -0.001 0.000 0.298 126 R C 1.129 177.447 176.300 0.030 0.000 0.999 126 R CA -0.070 56.060 56.100 0.051 0.000 1.082 126 R CB 0.192 30.524 30.300 0.053 0.000 1.246 126 R HN 0.712 nan 8.270 nan 0.000 0.553 127 R N 0.269 120.774 120.500 0.009 0.000 2.629 127 R HA 0.230 4.569 4.340 -0.001 0.000 0.386 127 R C -0.478 175.801 176.300 -0.036 0.000 1.071 127 R CA -0.278 55.812 56.100 -0.016 0.000 1.104 127 R CB 0.115 30.402 30.300 -0.022 0.000 1.370 127 R HN 0.045 nan 8.270 nan 0.000 0.574 128 I N 2.542 123.109 120.570 -0.005 0.000 2.357 128 I HA 0.207 4.377 4.170 -0.001 0.000 0.300 128 I C -0.242 175.846 176.117 -0.049 0.000 1.159 128 I CA 0.240 61.549 61.300 0.016 0.000 1.339 128 I CB 0.092 38.157 38.000 0.108 0.000 1.458 128 I HN 0.181 nan 8.210 nan 0.000 0.577 129 I N 5.609 126.074 120.570 -0.174 0.000 2.647 129 I HA 0.452 4.622 4.170 -0.001 0.000 0.295 129 I C -0.714 175.084 176.117 -0.532 0.000 1.078 129 I CA -0.882 60.168 61.300 -0.417 0.000 1.048 129 I CB 2.794 40.537 38.000 -0.427 0.000 1.239 129 I HN 0.021 nan 8.210 nan 0.000 0.421 130 V N 4.072 123.435 119.914 -0.919 0.000 2.487 130 V HA 0.489 4.609 4.120 -0.001 0.000 0.298 130 V C -0.355 175.233 176.094 -0.844 0.000 1.028 130 V CA -0.414 61.348 62.300 -0.898 0.000 0.860 130 V CB 1.916 32.977 31.823 -1.270 0.000 0.991 130 V HN 0.755 nan 8.190 nan 0.000 0.427 131 S N 3.077 118.597 115.700 -0.301 0.000 2.526 131 S HA 0.773 5.243 4.470 -0.001 0.000 0.293 131 S C 0.544 175.438 174.600 0.490 0.000 1.092 131 S CA 0.264 58.531 58.200 0.113 0.000 0.980 131 S CB 2.039 65.412 63.200 0.289 0.000 1.048 131 S HN 0.969 nan 8.310 nan 0.000 0.483 132 A N 3.700 126.877 122.820 0.595 0.000 2.288 132 A HA 0.267 4.586 4.320 -0.001 0.000 0.216 132 A C 0.573 178.382 177.584 0.374 0.000 1.199 132 A CA -0.425 51.931 52.037 0.530 0.000 0.891 132 A CB -0.041 19.285 19.000 0.543 0.000 0.923 132 A HN 0.857 nan 8.150 nan 0.000 0.500 133 W N 2.418 123.910 121.300 0.322 0.000 2.110 133 W HA 0.175 4.835 4.660 -0.001 0.000 0.450 133 W C -0.340 176.292 176.519 0.187 0.000 0.893 133 W CA -0.186 57.281 57.345 0.204 0.000 1.688 133 W CB -0.491 29.105 29.460 0.227 0.000 1.779 133 W HN 0.395 nan 8.180 nan 0.000 0.300 134 N N 3.193 121.712 118.700 -0.302 0.000 2.767 134 N HA 0.070 4.809 4.740 -0.001 0.000 0.238 134 N C 1.097 176.330 175.510 -0.462 0.000 1.083 134 N CA -0.335 52.377 53.050 -0.563 0.000 0.964 134 N CB 0.773 38.565 38.487 -1.158 0.000 1.252 134 N HN 0.051 nan 8.380 nan 0.000 0.512 135 V N 2.748 122.515 119.914 -0.245 0.000 2.317 135 V HA -0.252 3.867 4.120 -0.001 0.000 0.251 135 V C 2.302 178.286 176.094 -0.184 0.000 1.065 135 V CA 2.254 64.430 62.300 -0.206 0.000 1.049 135 V CB -0.738 31.115 31.823 0.051 0.000 0.651 135 V HN 0.806 nan 8.190 nan 0.000 0.450 136 G N -1.152 107.562 108.800 -0.144 0.000 2.708 136 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.210 136 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.210 136 G C 1.055 175.842 174.900 -0.188 0.000 1.141 136 G CA 0.670 45.693 45.100 -0.127 0.000 0.788 136 G HN 0.648 nan 8.290 nan 0.000 0.531 137 E N -0.919 119.115 120.200 -0.278 0.000 2.743 137 E HA 0.198 4.548 4.350 -0.001 0.000 0.222 137 E C 1.722 178.148 176.600 -0.290 0.000 0.959 137 E CA -0.276 55.962 56.400 -0.269 0.000 1.198 137 E CB 0.310 29.822 29.700 -0.314 0.000 1.100 137 E HN 0.265 nan 8.360 nan 0.000 0.518 138 L N 1.996 123.015 121.223 -0.340 0.000 2.127 138 L HA -0.184 4.156 4.340 -0.001 0.000 0.211 138 L C 2.112 178.844 176.870 -0.230 0.000 1.089 138 L CA 1.490 56.109 54.840 -0.368 0.000 0.757 138 L CB -0.376 41.406 42.059 -0.461 0.000 0.899 138 L HN 0.256 nan 8.230 nan 0.000 0.434 139 D N -0.304 119.995 120.400 -0.167 0.000 2.349 139 D HA -0.134 4.506 4.640 -0.001 0.000 0.224 139 D C 1.386 177.631 176.300 -0.091 0.000 1.029 139 D CA 0.575 54.511 54.000 -0.106 0.000 0.879 139 D CB 0.068 40.822 40.800 -0.076 0.000 0.906 139 D HN 0.308 nan 8.370 nan 0.000 0.528 140 K N -0.493 119.837 120.400 -0.116 0.000 2.358 140 K HA 0.242 4.561 4.320 -0.001 0.000 0.200 140 K C 0.655 177.199 176.600 -0.093 0.000 1.030 140 K CA -0.148 56.084 56.287 -0.092 0.000 1.097 140 K CB 0.692 33.131 32.500 -0.101 0.000 0.862 140 K HN 0.142 nan 8.250 nan 0.000 0.534 141 M N 0.192 119.717 119.600 -0.124 0.000 2.249 141 M HA 0.208 4.687 4.480 -0.001 0.000 0.351 141 M C 1.089 177.352 176.300 -0.063 0.000 1.180 141 M CA -0.244 54.981 55.300 -0.124 0.000 1.127 141 M CB 1.470 33.945 32.600 -0.209 0.000 1.546 141 M HN 0.008 nan 8.290 nan 0.000 0.461 142 A N 3.994 126.803 122.820 -0.018 0.000 2.066 142 A HA 0.191 4.510 4.320 -0.001 0.000 0.218 142 A C 0.593 178.193 177.584 0.028 0.000 1.157 142 A CA 0.781 52.853 52.037 0.059 0.000 0.670 142 A CB -0.150 18.936 19.000 0.143 0.000 0.804 142 A HN 0.775 nan 8.150 nan 0.000 0.453 143 L N -5.425 115.756 121.223 -0.070 0.000 2.591 143 L HA 0.781 5.120 4.340 -0.001 0.000 0.257 143 L C -0.505 176.274 176.870 -0.152 0.000 0.935 143 L CA -0.942 53.820 54.840 -0.129 0.000 0.873 143 L CB 1.310 43.197 42.059 -0.286 0.000 1.397 143 L HN -0.000 nan 8.230 nan 0.000 0.414 144 A N 2.364 125.128 122.820 -0.093 0.000 2.440 144 A HA 0.681 5.001 4.320 -0.001 0.000 0.251 144 A C -2.294 175.286 177.584 -0.007 0.000 1.089 144 A CA -1.118 50.870 52.037 -0.081 0.000 0.779 144 A CB -0.528 18.511 19.000 0.065 0.000 1.022 144 A HN 0.635 nan 8.150 nan 0.000 0.492 145 P HA 0.108 nan 4.420 nan 0.000 0.264 145 P C 0.188 177.720 177.300 0.387 0.000 1.193 145 P CA -0.197 62.891 63.100 -0.020 0.000 0.763 145 P CB 0.506 32.180 31.700 -0.044 0.000 0.810 146 C N 1.384 120.968 119.300 0.472 0.000 2.611 146 C HA 0.007 4.467 4.460 -0.001 0.000 0.283 146 C C 1.172 176.445 174.990 0.471 0.000 1.340 146 C CA 0.295 59.585 59.018 0.453 0.000 1.716 146 C CB -1.701 26.328 27.740 0.481 0.000 2.134 146 C HN 0.677 nan 8.230 nan 0.000 0.526 147 H N 0.007 119.389 119.070 0.520 0.000 2.982 147 H HA 0.595 5.151 4.556 -0.001 0.000 0.261 147 H C 0.541 176.268 175.328 0.664 0.000 1.603 147 H CA 0.237 56.570 56.048 0.476 0.000 1.398 147 H CB 0.134 30.177 29.762 0.469 0.000 1.693 147 H HN 0.311 nan 8.280 nan 0.000 0.535 148 A N 3.117 126.269 122.820 0.554 0.000 2.267 148 A HA 0.213 4.533 4.320 -0.001 0.000 0.213 148 A C -0.155 177.843 177.584 0.692 0.000 1.192 148 A CA -0.045 52.368 52.037 0.627 0.000 0.851 148 A CB 0.040 19.436 19.000 0.658 0.000 0.881 148 A HN 0.606 nan 8.150 nan 0.000 0.494 149 F N 0.207 120.414 119.950 0.429 0.000 2.605 149 F HA 0.535 5.062 4.527 -0.000 0.000 0.320 149 F C -1.657 174.327 175.800 0.306 0.000 1.159 149 F CA -1.537 56.631 58.000 0.280 0.000 0.999 149 F CB 1.397 40.476 39.000 0.132 0.000 1.258 149 F HN 0.167 nan 8.300 nan 0.000 0.464 150 F N 3.355 123.124 119.950 -0.301 0.000 2.631 150 F HA 0.668 5.194 4.527 -0.000 0.000 0.308 150 F C -1.634 173.849 175.800 -0.528 0.000 1.097 150 F CA -0.872 56.942 58.000 -0.311 0.000 0.952 150 F CB 1.639 40.507 39.000 -0.220 0.000 1.307 150 F HN 0.593 nan 8.300 nan 0.000 0.450 151 Q N 2.008 121.612 119.800 -0.327 0.000 2.394 151 Q HA 0.623 4.963 4.340 -0.001 0.000 0.273 151 Q C -2.202 173.613 176.000 -0.308 0.000 1.089 151 Q CA -0.696 54.898 55.803 -0.348 0.000 0.812 151 Q CB 2.317 30.958 28.738 -0.162 0.000 1.353 151 Q HN 0.696 nan 8.270 nan 0.000 0.438 152 F N 2.041 122.021 119.950 0.049 0.000 2.425 152 F HA 0.516 5.043 4.527 -0.001 0.000 0.331 152 F C -0.732 175.164 175.800 0.161 0.000 1.085 152 F CA -0.432 57.638 58.000 0.116 0.000 1.028 152 F CB 1.349 40.393 39.000 0.073 0.000 1.177 152 F HN 0.508 nan 8.300 nan 0.000 0.487 153 Y N 1.695 122.129 120.300 0.224 0.000 2.441 153 Y HA 0.686 5.235 4.550 -0.001 0.000 0.334 153 Y C -1.905 174.054 175.900 0.098 0.000 1.061 153 Y CA -1.008 57.160 58.100 0.113 0.000 1.032 153 Y CB 1.466 39.962 38.460 0.061 0.000 1.266 153 Y HN 0.349 nan 8.280 nan 0.000 0.441 154 V N 4.700 124.370 119.914 -0.406 0.000 2.628 154 V HA 0.982 5.102 4.120 -0.001 0.000 0.306 154 V C -0.748 175.034 176.094 -0.519 0.000 1.045 154 V CA -0.286 61.831 62.300 -0.305 0.000 0.905 154 V CB 1.390 33.113 31.823 -0.166 0.000 0.997 154 V HN 0.994 nan 8.190 nan 0.000 0.436 155 A N 2.547 125.219 122.820 -0.247 0.000 2.530 155 A HA 0.619 4.939 4.320 -0.001 0.000 0.297 155 A C -0.603 176.959 177.584 -0.037 0.000 1.059 155 A CA -0.512 51.428 52.037 -0.162 0.000 0.782 155 A CB 0.942 19.883 19.000 -0.099 0.000 1.301 155 A HN 0.858 nan 8.150 nan 0.000 0.394 156 D N 1.694 122.074 120.400 -0.032 0.000 2.705 156 D HA -0.179 4.461 4.640 -0.001 0.000 0.240 156 D C 1.167 177.465 176.300 -0.004 0.000 1.137 156 D CA 2.661 56.657 54.000 -0.007 0.000 0.677 156 D CB -1.249 39.560 40.800 0.014 0.000 1.049 156 D HN 2.300 nan 8.370 nan 0.000 0.427 157 G N -0.098 108.691 108.800 -0.018 0.000 2.212 157 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.267 157 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.267 157 G C 0.209 175.110 174.900 0.002 0.000 1.002 157 G CA 1.035 46.128 45.100 -0.011 0.000 0.729 157 G HN 0.492 nan 8.290 nan 0.000 0.517 158 K N -0.627 119.779 120.400 0.010 0.000 2.292 158 K HA 0.586 4.905 4.320 -0.001 0.000 0.257 158 K C -0.756 175.876 176.600 0.053 0.000 0.940 158 K CA -1.107 55.201 56.287 0.035 0.000 0.811 158 K CB 2.395 34.928 32.500 0.057 0.000 1.120 158 K HN 0.080 nan 8.250 nan 0.000 0.428 159 L N 1.769 123.030 121.223 0.062 0.000 2.276 159 L HA 0.328 4.668 4.340 -0.001 0.000 0.286 159 L C -0.607 176.375 176.870 0.187 0.000 1.061 159 L CA 0.409 55.314 54.840 0.109 0.000 0.807 159 L CB 1.394 43.493 42.059 0.066 0.000 1.177 159 L HN 0.508 nan 8.230 nan 0.000 0.429 160 S N 3.298 119.167 115.700 0.283 0.000 2.638 160 S HA 0.773 5.242 4.470 -0.001 0.000 0.302 160 S C -1.492 173.307 174.600 0.332 0.000 1.096 160 S CA -0.564 57.809 58.200 0.287 0.000 0.953 160 S CB 1.655 65.017 63.200 0.269 0.000 1.107 160 S HN 0.843 nan 8.310 nan 0.000 0.503 161 C N 2.141 121.578 119.300 0.228 0.000 2.891 161 C HA 0.664 5.124 4.460 -0.001 0.000 0.342 161 C C -1.419 173.527 174.990 -0.074 0.000 1.126 161 C CA -0.340 58.735 59.018 0.095 0.000 1.322 161 C CB 1.087 28.925 27.740 0.162 0.000 1.763 161 C HN 0.975 nan 8.230 nan 0.000 0.491 162 Q N 3.519 123.223 119.800 -0.160 0.000 2.337 162 Q HA 0.751 5.091 4.340 -0.001 0.000 0.266 162 Q C -1.667 174.221 176.000 -0.186 0.000 1.023 162 Q CA -0.651 54.992 55.803 -0.266 0.000 0.829 162 Q CB 1.872 30.492 28.738 -0.196 0.000 1.306 162 Q HN 0.795 nan 8.270 nan 0.000 0.449 163 L N 4.004 125.040 121.223 -0.312 0.000 2.346 163 L HA 0.479 4.819 4.340 -0.001 0.000 0.276 163 L C -1.995 174.740 176.870 -0.224 0.000 1.006 163 L CA -0.524 54.201 54.840 -0.191 0.000 0.817 163 L CB 1.557 43.412 42.059 -0.340 0.000 1.272 163 L HN 0.713 nan 8.230 nan 0.000 0.421 164 Y N 3.993 124.233 120.300 -0.100 0.000 2.417 164 Y HA 0.443 4.993 4.550 -0.001 0.000 0.336 164 Y C -0.372 175.471 175.900 -0.095 0.000 0.961 164 Y CA -0.178 57.816 58.100 -0.178 0.000 1.215 164 Y CB 0.873 39.294 38.460 -0.064 0.000 1.120 164 Y HN 0.692 nan 8.280 nan 0.000 0.499 165 Q N 5.734 125.176 119.800 -0.596 0.000 2.398 165 Q HA 0.195 4.535 4.340 -0.001 0.000 0.251 165 Q C 0.896 176.682 176.000 -0.357 0.000 0.999 165 Q CA -0.646 55.041 55.803 -0.192 0.000 0.874 165 Q CB 0.842 29.641 28.738 0.102 0.000 1.215 165 Q HN 0.916 nan 8.270 nan 0.000 0.470 166 R N 1.154 121.597 120.500 -0.095 0.000 2.120 166 R HA 0.015 4.354 4.340 -0.001 0.000 0.234 166 R C 0.526 176.878 176.300 0.087 0.000 1.123 166 R CA 0.839 56.933 56.100 -0.011 0.000 0.975 166 R CB 0.108 30.448 30.300 0.066 0.000 0.866 166 R HN 0.235 nan 8.270 nan 0.000 0.446 167 S N -1.230 114.576 115.700 0.177 0.000 2.547 167 S HA 0.593 5.063 4.470 -0.001 0.000 0.281 167 S C -1.679 173.111 174.600 0.317 0.000 1.118 167 S CA -0.671 57.703 58.200 0.291 0.000 0.947 167 S CB 1.629 65.018 63.200 0.314 0.000 1.053 167 S HN 0.399 nan 8.310 nan 0.000 0.482 168 C N 4.407 123.870 119.300 0.271 0.000 2.516 168 C HA 0.546 5.005 4.460 -0.001 0.000 0.338 168 C C -1.067 173.691 174.990 -0.388 0.000 1.132 168 C CA -0.669 58.416 59.018 0.112 0.000 1.310 168 C CB 0.914 28.840 27.740 0.310 0.000 1.898 168 C HN 0.948 nan 8.230 nan 0.000 0.452 169 D N 4.635 124.977 120.400 -0.097 0.000 2.483 169 D HA 0.151 4.791 4.640 -0.001 0.000 0.220 169 D C 1.307 177.647 176.300 0.068 0.000 1.173 169 D CA 0.196 54.193 54.000 -0.005 0.000 0.964 169 D CB 1.065 42.105 40.800 0.399 0.000 1.046 169 D HN 0.505 nan 8.370 nan 0.000 0.517 170 V N 4.191 124.078 119.914 -0.045 0.000 2.250 170 V HA -0.307 3.812 4.120 -0.001 0.000 0.253 170 V C 2.092 178.292 176.094 0.177 0.000 1.065 170 V CA 1.867 64.171 62.300 0.007 0.000 1.039 170 V CB -0.799 30.965 31.823 -0.098 0.000 0.647 170 V HN 0.559 nan 8.190 nan 0.000 0.446 171 F N -0.640 119.409 119.950 0.165 0.000 2.113 171 F HA -0.098 4.428 4.527 -0.001 0.000 0.297 171 F C 2.050 177.933 175.800 0.139 0.000 1.103 171 F CA 1.773 59.881 58.000 0.181 0.000 1.248 171 F CB -0.100 38.960 39.000 0.099 0.000 0.999 171 F HN -0.021 nan 8.300 nan 0.000 0.475 172 L N -0.986 120.446 121.223 0.349 0.000 2.130 172 L HA 0.091 4.431 4.340 -0.001 0.000 0.200 172 L C 2.624 179.569 176.870 0.125 0.000 1.075 172 L CA 1.198 56.175 54.840 0.228 0.000 0.768 172 L CB -1.138 41.147 42.059 0.377 0.000 0.933 172 L HN 0.273 nan 8.230 nan 0.000 0.451 173 G N -0.538 108.364 108.800 0.170 0.000 2.426 173 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.214 173 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.214 173 G C 1.472 176.444 174.900 0.119 0.000 1.156 173 G CA 0.193 45.376 45.100 0.137 0.000 0.802 173 G HN 0.123 nan 8.290 nan 0.000 0.534 174 L N 1.821 123.086 121.223 0.069 0.000 1.971 174 L HA 0.022 4.362 4.340 -0.001 0.000 0.215 174 L C -0.002 176.784 176.870 -0.139 0.000 1.072 174 L CA 2.080 56.898 54.840 -0.037 0.000 0.758 174 L CB -1.108 40.935 42.059 -0.026 0.000 0.889 174 L HN 0.080 nan 8.230 nan 0.000 0.433 175 P HA -0.216 nan 4.420 nan 0.000 0.217 175 P C 1.632 178.784 177.300 -0.247 0.000 1.148 175 P CA 1.552 64.410 63.100 -0.404 0.000 0.828 175 P CB -0.190 31.217 31.700 -0.489 0.000 0.783 176 F N 0.291 120.101 119.950 -0.233 0.000 2.128 176 F HA -0.131 4.396 4.527 -0.001 0.000 0.295 176 F C 1.850 177.550 175.800 -0.167 0.000 1.100 176 F CA 1.623 59.512 58.000 -0.185 0.000 1.260 176 F CB -0.816 38.118 39.000 -0.110 0.000 1.009 176 F HN -0.139 nan 8.300 nan 0.000 0.476 177 N N 0.464 119.257 118.700 0.154 0.000 2.058 177 N HA -0.197 4.542 4.740 -0.001 0.000 0.191 177 N C 1.936 177.455 175.510 0.015 0.000 1.037 177 N CA 1.981 55.109 53.050 0.130 0.000 0.848 177 N CB -0.306 38.305 38.487 0.207 0.000 1.021 177 N HN 0.221 nan 8.380 nan 0.000 0.422 178 I N 1.129 121.600 120.570 -0.165 0.000 2.118 178 I HA -0.319 3.851 4.170 -0.001 0.000 0.241 178 I C 2.454 178.221 176.117 -0.582 0.000 1.070 178 I CA 1.232 62.301 61.300 -0.386 0.000 1.327 178 I CB -0.500 37.186 38.000 -0.523 0.000 1.034 178 I HN 0.202 nan 8.210 nan 0.000 0.405 179 A N -0.369 122.144 122.820 -0.513 0.000 1.933 179 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 179 A C 2.485 179.874 177.584 -0.325 0.000 1.175 179 A CA 2.172 53.922 52.037 -0.478 0.000 0.628 179 A CB -0.789 18.008 19.000 -0.339 0.000 0.814 179 A HN 0.406 nan 8.150 nan 0.000 0.444 180 S N -1.804 113.693 115.700 -0.337 0.000 2.370 180 S HA -0.183 4.287 4.470 -0.001 0.000 0.226 180 S C 1.851 176.232 174.600 -0.364 0.000 1.033 180 S CA 1.739 59.745 58.200 -0.323 0.000 1.011 180 S CB -0.455 62.594 63.200 -0.252 0.000 0.852 180 S HN 0.651 nan 8.310 nan 0.000 0.457 181 Y N 1.066 121.129 120.300 -0.395 0.000 2.365 181 Y HA 0.273 4.823 4.550 0.000 0.000 0.293 181 Y C 2.560 178.184 175.900 -0.460 0.000 1.119 181 Y CA 0.542 58.383 58.100 -0.432 0.000 1.203 181 Y CB -0.605 37.528 38.460 -0.545 0.000 1.026 181 Y HN 0.332 nan 8.280 nan 0.000 0.549 182 A N -0.002 122.509 122.820 -0.516 0.000 1.972 182 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 182 A C 2.238 179.913 177.584 0.152 0.000 1.169 182 A CA 1.314 53.163 52.037 -0.314 0.000 0.635 182 A CB -0.889 17.664 19.000 -0.746 0.000 0.810 182 A HN 0.505 nan 8.150 nan 0.000 0.446 183 L N -1.230 120.047 121.223 0.090 0.000 2.005 183 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 183 L C 2.509 179.354 176.870 -0.042 0.000 1.072 183 L CA 1.551 56.399 54.840 0.013 0.000 0.744 183 L CB -0.333 41.569 42.059 -0.261 0.000 0.895 183 L HN 0.451 nan 8.230 nan 0.000 0.433 184 L N -0.520 120.651 121.223 -0.086 0.000 2.042 184 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 184 L C 2.354 179.268 176.870 0.073 0.000 1.076 184 L CA 1.602 56.423 54.840 -0.032 0.000 0.749 184 L CB -0.561 41.481 42.059 -0.029 0.000 0.893 184 L HN -0.002 nan 8.230 nan 0.000 0.432 185 V N -0.586 119.414 119.914 0.143 0.000 2.255 185 V HA -0.358 3.761 4.120 -0.001 0.000 0.247 185 V C 2.572 178.699 176.094 0.054 0.000 1.051 185 V CA 2.062 64.465 62.300 0.170 0.000 1.018 185 V CB -0.832 31.091 31.823 0.166 0.000 0.641 185 V HN 0.565 nan 8.190 nan 0.000 0.445 186 H N -0.942 118.164 119.070 0.059 0.000 2.353 186 H HA -0.182 4.374 4.556 0.000 0.000 0.298 186 H C 2.381 177.723 175.328 0.024 0.000 1.103 186 H CA 2.225 58.304 56.048 0.051 0.000 1.293 186 H CB -0.175 29.620 29.762 0.055 0.000 1.372 186 H HN 0.376 nan 8.280 nan 0.000 0.501 187 M N -0.339 119.301 119.600 0.067 0.000 2.099 187 M HA -0.171 4.308 4.480 -0.001 0.000 0.262 187 M C 2.615 178.918 176.300 0.006 0.000 1.067 187 M CA 1.418 56.683 55.300 -0.059 0.000 1.124 187 M CB -0.134 32.225 32.600 -0.402 0.000 1.353 187 M HN 0.177 nan 8.290 nan 0.000 0.410 188 M N -0.334 119.238 119.600 -0.047 0.000 2.159 188 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 188 M C 2.460 178.720 176.300 -0.067 0.000 1.063 188 M CA 1.686 56.922 55.300 -0.108 0.000 1.110 188 M CB -0.758 31.686 32.600 -0.260 0.000 1.374 188 M HN 0.379 nan 8.290 nan 0.000 0.411 189 A N -0.013 122.792 122.820 -0.024 0.000 1.902 189 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 189 A C 2.027 179.625 177.584 0.023 0.000 1.181 189 A CA 1.931 53.964 52.037 -0.008 0.000 0.623 189 A CB -0.854 18.144 19.000 -0.003 0.000 0.818 189 A HN 0.599 nan 8.150 nan 0.000 0.443 190 Q N -1.063 118.778 119.800 0.069 0.000 2.084 190 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 190 Q C 1.801 177.841 176.000 0.066 0.000 0.978 190 Q CA 1.580 57.439 55.803 0.094 0.000 0.844 190 Q CB -0.143 28.700 28.738 0.175 0.000 0.898 190 Q HN 0.556 nan 8.270 nan 0.000 0.426 191 Q N -0.957 118.883 119.800 0.066 0.000 2.541 191 Q HA -0.044 4.296 4.340 -0.001 0.000 0.215 191 Q C 0.921 176.912 176.000 -0.015 0.000 0.977 191 Q CA 0.583 56.402 55.803 0.027 0.000 0.934 191 Q CB 0.249 28.998 28.738 0.017 0.000 0.988 191 Q HN 0.442 nan 8.270 nan 0.000 0.521 192 C N 0.035 119.323 119.300 -0.020 0.000 3.525 192 C HA 0.151 4.611 4.460 -0.001 0.000 0.289 192 C C 0.127 175.105 174.990 -0.020 0.000 1.496 192 C CA -0.750 58.248 59.018 -0.034 0.000 1.804 192 C CB 0.059 27.762 27.740 -0.061 0.000 2.708 192 C HN 0.429 nan 8.230 nan 0.000 0.642 193 D N 1.174 121.571 120.400 -0.005 0.000 2.811 193 D HA -0.155 4.485 4.640 -0.001 0.000 0.231 193 D C -0.093 176.207 176.300 -0.000 0.000 1.157 193 D CA 0.918 54.919 54.000 0.001 0.000 0.716 193 D CB -0.889 39.908 40.800 -0.004 0.000 1.077 193 D HN 0.477 nan 8.370 nan 0.000 0.428 194 L N -0.456 120.767 121.223 -0.001 0.000 2.331 194 L HA 0.495 4.835 4.340 -0.001 0.000 0.268 194 L C 0.834 177.710 176.870 0.010 0.000 1.015 194 L CA -0.835 54.005 54.840 -0.001 0.000 0.807 194 L CB 1.425 43.477 42.059 -0.012 0.000 1.293 194 L HN -0.205 nan 8.230 nan 0.000 0.451 195 E N -0.352 119.855 120.200 0.012 0.000 2.254 195 E HA 0.411 4.760 4.350 -0.001 0.000 0.261 195 E C -1.150 175.452 176.600 0.004 0.000 1.051 195 E CA -0.566 55.845 56.400 0.018 0.000 0.902 195 E CB 1.658 31.373 29.700 0.024 0.000 1.168 195 E HN 0.279 nan 8.360 nan 0.000 0.423 196 V N 0.469 120.371 119.914 -0.019 0.000 2.546 196 V HA 0.776 4.896 4.120 -0.001 0.000 0.284 196 V C 0.569 176.667 176.094 0.006 0.000 1.050 196 V CA 0.169 62.429 62.300 -0.067 0.000 0.981 196 V CB 0.862 32.526 31.823 -0.264 0.000 0.990 196 V HN 0.664 nan 8.190 nan 0.000 0.474 197 G N 3.094 111.923 108.800 0.049 0.000 3.365 197 G HA2 0.399 4.359 3.960 -0.001 0.000 0.185 197 G HA3 0.399 4.359 3.960 -0.001 0.000 0.185 197 G C -0.590 174.374 174.900 0.107 0.000 1.565 197 G CA -0.394 44.760 45.100 0.091 0.000 0.984 197 G HN 0.745 nan 8.290 nan 0.000 0.604 198 D N -0.285 120.193 120.400 0.129 0.000 2.252 198 D HA 0.381 5.020 4.640 -0.001 0.000 0.245 198 D C -1.501 174.917 176.300 0.197 0.000 1.009 198 D CA -0.280 53.803 54.000 0.138 0.000 0.870 198 D CB 2.594 43.432 40.800 0.064 0.000 1.251 198 D HN 0.090 nan 8.370 nan 0.000 0.460 199 F N 2.081 122.106 119.950 0.125 0.000 2.332 199 F HA 0.291 4.818 4.527 0.000 0.000 0.368 199 F C -0.915 174.991 175.800 0.176 0.000 1.110 199 F CA -0.744 57.347 58.000 0.152 0.000 1.087 199 F CB 0.720 39.825 39.000 0.176 0.000 1.235 199 F HN -0.028 nan 8.300 nan 0.000 0.470 200 V N 6.914 126.524 119.914 -0.507 0.000 2.385 200 V HA 0.056 4.176 4.120 -0.001 0.000 0.269 200 V C -0.718 174.986 176.094 -0.651 0.000 1.043 200 V CA -0.579 61.456 62.300 -0.442 0.000 0.906 200 V CB 0.503 32.148 31.823 -0.295 0.000 0.995 200 V HN 0.819 nan 8.190 nan 0.000 0.467 201 W N 4.760 125.723 121.300 -0.561 0.000 2.391 201 W HA 0.607 5.266 4.660 -0.001 0.000 0.311 201 W C -0.080 176.321 176.519 -0.196 0.000 1.087 201 W CA -0.157 56.965 57.345 -0.371 0.000 1.209 201 W CB 1.512 30.978 29.460 0.009 0.000 1.273 201 W HN 0.516 nan 8.180 nan 0.000 0.482 202 T N 5.232 119.173 114.554 -1.022 0.000 2.815 202 T HA 0.547 4.897 4.350 -0.001 0.000 0.289 202 T C 0.014 173.821 174.700 -1.489 0.000 1.000 202 T CA -0.479 61.061 62.100 -0.933 0.000 0.958 202 T CB 1.117 69.707 68.868 -0.463 0.000 0.944 202 T HN 0.579 nan 8.240 nan 0.000 0.442 203 G N 1.075 109.045 108.800 -1.384 0.000 2.441 203 G HA2 0.630 4.590 3.960 -0.001 0.000 0.334 203 G HA3 0.630 4.590 3.960 -0.001 0.000 0.334 203 G C 0.518 175.010 174.900 -0.680 0.000 1.161 203 G CA -0.494 43.955 45.100 -1.084 0.000 0.935 203 G HN 0.767 nan 8.290 nan 0.000 0.488 204 G N -0.633 107.850 108.800 -0.528 0.000 2.543 204 G HA2 0.135 4.094 3.960 -0.001 0.000 0.221 204 G HA3 0.135 4.094 3.960 -0.001 0.000 0.221 204 G C 0.044 175.030 174.900 0.143 0.000 1.902 204 G CA 0.063 45.010 45.100 -0.255 0.000 0.838 204 G HN 0.544 nan 8.290 nan 0.000 0.650 205 D N 1.918 122.487 120.400 0.281 0.000 2.508 205 D HA 0.223 4.863 4.640 -0.001 0.000 0.224 205 D C -0.358 176.145 176.300 0.338 0.000 1.171 205 D CA 0.106 54.307 54.000 0.335 0.000 1.006 205 D CB -0.211 40.739 40.800 0.250 0.000 1.073 205 D HN -0.063 nan 8.370 nan 0.000 0.513 206 T N 5.051 119.742 114.554 0.228 0.000 2.723 206 T HA 0.175 4.525 4.350 -0.001 0.000 0.297 206 T C 0.177 174.936 174.700 0.097 0.000 0.925 206 T CA -0.424 61.751 62.100 0.124 0.000 1.030 206 T CB 0.392 69.312 68.868 0.088 0.000 0.905 206 T HN 0.406 nan 8.240 nan 0.000 0.502 207 H N 1.824 120.891 119.070 -0.005 0.000 2.907 207 H HA 0.732 5.287 4.556 -0.001 0.000 0.361 207 H C -1.675 173.598 175.328 -0.092 0.000 1.194 207 H CA -1.600 54.394 56.048 -0.090 0.000 1.152 207 H CB 1.320 30.962 29.762 -0.200 0.000 1.867 207 H HN 0.295 nan 8.280 nan 0.000 0.561 208 L N 2.066 123.283 121.223 -0.011 0.000 2.406 208 L HA 0.267 4.606 4.340 -0.001 0.000 0.270 208 L C -1.298 175.567 176.870 -0.009 0.000 0.982 208 L CA -0.652 54.205 54.840 0.029 0.000 0.843 208 L CB 0.663 42.739 42.059 0.029 0.000 1.225 208 L HN 0.527 nan 8.230 nan 0.000 0.412 209 Y N 2.194 122.527 120.300 0.056 0.000 2.610 209 Y HA -0.028 4.521 4.550 -0.001 0.000 0.332 209 Y C 1.972 177.810 175.900 -0.104 0.000 1.201 209 Y CA 1.149 59.178 58.100 -0.119 0.000 1.465 209 Y CB 0.881 39.050 38.460 -0.486 0.000 1.283 209 Y HN 0.824 nan 8.280 nan 0.000 0.563 210 S N 1.177 116.932 115.700 0.091 0.000 2.400 210 S HA -0.328 4.141 4.470 -0.001 0.000 0.234 210 S C 1.205 175.842 174.600 0.061 0.000 1.049 210 S CA 1.800 60.038 58.200 0.064 0.000 1.039 210 S CB -0.562 62.673 63.200 0.059 0.000 0.856 210 S HN 0.856 nan 8.310 nan 0.000 0.465 211 N N 0.362 119.088 118.700 0.043 0.000 2.370 211 N HA 0.055 4.794 4.740 -0.001 0.000 0.198 211 N C 0.648 176.242 175.510 0.139 0.000 1.156 211 N CA 0.337 53.421 53.050 0.055 0.000 0.839 211 N CB -0.945 37.561 38.487 0.032 0.000 0.989 211 N HN 0.727 nan 8.380 nan 0.000 0.468 212 H N -0.959 118.102 119.070 -0.014 0.000 2.755 212 H HA 0.266 4.821 4.556 -0.001 0.000 0.273 212 H C 1.103 176.328 175.328 -0.172 0.000 1.055 212 H CA -0.446 55.501 56.048 -0.169 0.000 1.191 212 H CB 0.506 30.193 29.762 -0.124 0.000 1.536 212 H HN 0.030 nan 8.280 nan 0.000 0.529 213 M N 0.900 120.533 119.600 0.055 0.000 2.089 213 M HA -0.194 4.285 4.480 -0.001 0.000 0.257 213 M C 1.328 177.668 176.300 0.067 0.000 1.071 213 M CA 1.455 56.766 55.300 0.019 0.000 1.096 213 M CB -0.631 32.032 32.600 0.105 0.000 1.330 213 M HN 0.313 nan 8.290 nan 0.000 0.403 214 D N 0.067 120.525 120.400 0.097 0.000 2.078 214 D HA -0.165 4.475 4.640 -0.001 0.000 0.193 214 D C 2.094 178.417 176.300 0.038 0.000 0.990 214 D CA 1.302 55.370 54.000 0.115 0.000 0.827 214 D CB -0.446 40.385 40.800 0.052 0.000 0.975 214 D HN 0.378 nan 8.370 nan 0.000 0.451 215 Q N 0.098 119.835 119.800 -0.106 0.000 2.197 215 Q HA -0.103 4.236 4.340 -0.001 0.000 0.207 215 Q C 2.183 178.165 176.000 -0.031 0.000 0.984 215 Q CA 1.615 57.314 55.803 -0.174 0.000 0.869 215 Q CB -0.556 27.792 28.738 -0.651 0.000 0.906 215 Q HN 0.231 nan 8.270 nan 0.000 0.426 216 T N -0.239 114.265 114.554 -0.083 0.000 2.737 216 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 216 T C 1.367 176.054 174.700 -0.021 0.000 1.038 216 T CA 1.213 63.321 62.100 0.014 0.000 1.144 216 T CB -0.256 68.552 68.868 -0.101 0.000 0.866 216 T HN 0.383 nan 8.240 nan 0.000 0.434 217 H N 0.429 119.525 119.070 0.042 0.000 2.421 217 H HA 0.035 4.591 4.556 -0.001 0.000 0.298 217 H C 2.242 177.588 175.328 0.030 0.000 1.087 217 H CA 0.933 56.999 56.048 0.030 0.000 1.330 217 H CB -0.368 29.404 29.762 0.017 0.000 1.388 217 H HN 0.186 nan 8.280 nan 0.000 0.526 218 L N 1.018 122.328 121.223 0.146 0.000 2.044 218 L HA -0.113 4.227 4.340 -0.001 0.000 0.205 218 L C 2.478 179.388 176.870 0.067 0.000 1.075 218 L CA 1.557 56.452 54.840 0.090 0.000 0.747 218 L CB -0.579 41.528 42.059 0.080 0.000 0.903 218 L HN 0.085 nan 8.230 nan 0.000 0.435 219 Q N -0.769 119.097 119.800 0.110 0.000 2.084 219 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 219 Q C 2.297 178.329 176.000 0.054 0.000 0.978 219 Q CA 1.767 57.629 55.803 0.099 0.000 0.844 219 Q CB -0.168 28.691 28.738 0.202 0.000 0.898 219 Q HN 0.559 nan 8.270 nan 0.000 0.426 220 L N 0.438 121.698 121.223 0.062 0.000 2.187 220 L HA -0.168 4.172 4.340 -0.001 0.000 0.213 220 L C 2.331 179.219 176.870 0.030 0.000 1.100 220 L CA 1.288 56.153 54.840 0.042 0.000 0.765 220 L CB -0.334 41.750 42.059 0.042 0.000 0.904 220 L HN 0.265 nan 8.230 nan 0.000 0.437 221 S N -1.074 114.640 115.700 0.023 0.000 2.603 221 S HA 0.050 4.519 4.470 -0.001 0.000 0.220 221 S C 0.835 175.404 174.600 -0.051 0.000 0.967 221 S CA -0.248 57.953 58.200 0.002 0.000 0.920 221 S CB -0.094 63.114 63.200 0.012 0.000 0.773 221 S HN 0.304 nan 8.310 nan 0.000 0.529 222 R N 1.178 121.617 120.500 -0.103 0.000 2.474 222 R HA 0.457 4.797 4.340 -0.001 0.000 0.295 222 R C -0.699 175.549 176.300 -0.088 0.000 0.980 222 R CA -0.486 55.466 56.100 -0.246 0.000 0.934 222 R CB 1.031 30.976 30.300 -0.592 0.000 1.101 222 R HN 0.356 nan 8.270 nan 0.000 0.469 223 E N 4.293 124.499 120.200 0.009 0.000 2.259 223 E HA 0.128 4.478 4.350 -0.001 0.000 0.281 223 E C -1.997 174.726 176.600 0.205 0.000 1.037 223 E CA -1.802 54.667 56.400 0.115 0.000 0.854 223 E CB 0.851 30.624 29.700 0.122 0.000 1.051 223 E HN 0.287 nan 8.360 nan 0.000 0.409 224 P HA 0.021 nan 4.420 nan 0.000 0.269 224 P C -0.718 176.652 177.300 0.116 0.000 1.209 224 P CA 0.198 63.383 63.100 0.141 0.000 0.776 224 P CB 0.903 32.671 31.700 0.114 0.000 0.876 225 R N 2.164 122.717 120.500 0.089 0.000 2.832 225 R HA 0.508 4.847 4.340 -0.001 0.000 0.271 225 R C -2.198 174.133 176.300 0.052 0.000 0.996 225 R CA -2.199 53.925 56.100 0.040 0.000 0.977 225 R CB 0.159 30.437 30.300 -0.036 0.000 1.168 225 R HN 0.320 nan 8.270 nan 0.000 0.482 226 P HA -0.133 nan 4.420 nan 0.000 0.257 226 P C -0.575 176.772 177.300 0.080 0.000 1.153 226 P CA 0.630 63.763 63.100 0.055 0.000 0.762 226 P CB 0.298 32.021 31.700 0.039 0.000 0.743 227 L N 6.103 127.378 121.223 0.087 0.000 2.483 227 L HA 0.148 4.487 4.340 -0.001 0.000 0.276 227 L C -1.232 175.704 176.870 0.110 0.000 1.213 227 L CA -1.442 53.459 54.840 0.102 0.000 0.843 227 L CB -0.085 42.023 42.059 0.081 0.000 1.107 227 L HN 0.329 nan 8.230 nan 0.000 0.487 228 P HA 0.149 nan 4.420 nan 0.000 0.279 228 P C -1.430 175.910 177.300 0.066 0.000 1.282 228 P CA -0.642 62.514 63.100 0.094 0.000 0.788 228 P CB 1.005 32.740 31.700 0.057 0.000 1.139 229 K N 0.541 120.946 120.400 0.009 0.000 2.292 229 K HA 0.405 4.725 4.320 -0.001 0.000 0.257 229 K C -0.885 175.636 176.600 -0.132 0.000 0.940 229 K CA -0.938 55.343 56.287 -0.010 0.000 0.811 229 K CB 0.910 33.411 32.500 0.003 0.000 1.120 229 K HN 0.284 nan 8.250 nan 0.000 0.428 230 L N 5.250 126.346 121.223 -0.213 0.000 2.305 230 L HA 0.409 4.749 4.340 -0.001 0.000 0.281 230 L C -1.290 175.423 176.870 -0.261 0.000 1.085 230 L CA -0.082 54.500 54.840 -0.430 0.000 0.813 230 L CB 0.715 42.305 42.059 -0.782 0.000 1.157 230 L HN 0.598 nan 8.230 nan 0.000 0.436 231 I N 6.266 126.711 120.570 -0.208 0.000 2.389 231 I HA 0.377 4.546 4.170 -0.001 0.000 0.288 231 I C -0.364 175.703 176.117 -0.084 0.000 0.999 231 I CA -0.145 61.086 61.300 -0.115 0.000 1.129 231 I CB 1.602 39.546 38.000 -0.093 0.000 1.288 231 I HN 0.471 nan 8.210 nan 0.000 0.444 232 I N 7.566 128.112 120.570 -0.040 0.000 2.310 232 I HA 0.222 4.392 4.170 -0.001 0.000 0.287 232 I C 1.147 177.217 176.117 -0.078 0.000 1.073 232 I CA -0.514 60.769 61.300 -0.029 0.000 1.216 232 I CB 0.466 38.517 38.000 0.086 0.000 1.415 232 I HN 0.610 nan 8.210 nan 0.000 0.480 233 K N 4.013 124.332 120.400 -0.135 0.000 2.127 233 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 233 K C 1.169 177.703 176.600 -0.110 0.000 1.047 233 K CA 1.397 57.613 56.287 -0.118 0.000 0.927 233 K CB 0.006 32.423 32.500 -0.138 0.000 0.716 233 K HN 0.519 nan 8.250 nan 0.000 0.450 234 R N 0.764 121.177 120.500 -0.144 0.000 2.905 234 R HA 0.265 4.605 4.340 -0.001 0.000 0.260 234 R C -1.503 174.712 176.300 -0.142 0.000 1.086 234 R CA -0.797 55.221 56.100 -0.137 0.000 0.978 234 R CB 1.488 31.689 30.300 -0.166 0.000 1.215 234 R HN -0.176 nan 8.270 nan 0.000 0.480 235 K N 2.505 122.817 120.400 -0.146 0.000 2.521 235 K HA 0.401 4.721 4.320 -0.001 0.000 0.248 235 K C -2.483 173.971 176.600 -0.243 0.000 0.978 235 K CA -1.811 54.382 56.287 -0.157 0.000 0.947 235 K CB 1.516 33.971 32.500 -0.074 0.000 1.165 235 K HN 0.326 nan 8.250 nan 0.000 0.445 236 P HA -0.025 nan 4.420 nan 0.000 0.271 236 P C -0.325 176.834 177.300 -0.236 0.000 1.233 236 P CA -0.127 62.722 63.100 -0.418 0.000 0.789 236 P CB 0.604 31.840 31.700 -0.773 0.000 0.951 237 E N -0.735 119.382 120.200 -0.138 0.000 2.489 237 E HA 0.143 4.493 4.350 -0.001 0.000 0.193 237 E C 0.027 176.604 176.600 -0.039 0.000 1.057 237 E CA -0.287 56.071 56.400 -0.070 0.000 0.866 237 E CB 0.089 29.765 29.700 -0.039 0.000 0.916 237 E HN 0.249 nan 8.360 nan 0.000 0.500 238 S N -0.463 115.206 115.700 -0.051 0.000 2.547 238 S HA 0.198 4.668 4.470 -0.001 0.000 0.270 238 S C 0.077 174.673 174.600 -0.008 0.000 1.150 238 S CA -0.891 57.303 58.200 -0.010 0.000 0.850 238 S CB 1.166 64.416 63.200 0.083 0.000 1.118 238 S HN 0.122 nan 8.310 nan 0.000 0.461 239 I N 1.916 122.417 120.570 -0.115 0.000 3.010 239 I HA 0.205 4.374 4.170 -0.001 0.000 0.271 239 I C 0.288 176.351 176.117 -0.090 0.000 1.293 239 I CA 1.240 62.490 61.300 -0.083 0.000 1.452 239 I CB -0.469 37.301 38.000 -0.384 0.000 1.082 239 I HN 0.653 nan 8.210 nan 0.000 0.484 240 F N -0.532 119.551 119.950 0.221 0.000 2.695 240 F HA 0.245 4.771 4.527 -0.002 0.000 0.303 240 F C 1.334 177.232 175.800 0.164 0.000 1.091 240 F CA -0.200 57.914 58.000 0.190 0.000 1.300 240 F CB -0.214 38.864 39.000 0.129 0.000 1.071 240 F HN 0.057 nan 8.300 nan 0.000 0.578 241 D N -1.047 119.502 120.400 0.248 0.000 2.501 241 D HA 0.036 4.676 4.640 -0.001 0.000 0.226 241 D C -0.187 176.135 176.300 0.037 0.000 1.198 241 D CA 0.099 54.168 54.000 0.116 0.000 0.830 241 D CB 0.098 40.911 40.800 0.021 0.000 1.014 241 D HN 0.131 nan 8.370 nan 0.000 0.496 242 Y N 0.906 121.276 120.300 0.117 0.000 2.336 242 Y HA 0.255 4.805 4.550 -0.001 0.000 0.331 242 Y C 1.010 176.979 175.900 0.116 0.000 1.211 242 Y CA 0.122 58.277 58.100 0.092 0.000 1.346 242 Y CB 0.731 39.323 38.460 0.220 0.000 1.271 242 Y HN -0.332 nan 8.280 nan 0.000 0.538 243 R N 1.171 121.763 120.500 0.153 0.000 2.803 243 R HA 0.266 4.606 4.340 -0.001 0.000 0.276 243 R C 0.314 176.717 176.300 0.172 0.000 0.978 243 R CA -0.720 55.484 56.100 0.172 0.000 0.939 243 R CB 0.579 30.922 30.300 0.073 0.000 1.179 243 R HN 0.661 nan 8.270 nan 0.000 0.472 244 F N 1.697 121.763 119.950 0.193 0.000 2.115 244 F HA -0.253 4.271 4.527 -0.006 0.000 0.300 244 F C 1.281 177.125 175.800 0.073 0.000 1.092 244 F CA 2.025 60.137 58.000 0.186 0.000 1.245 244 F CB 0.316 39.418 39.000 0.170 0.000 0.995 244 F HN 0.656 nan 8.300 nan 0.000 0.481 245 E N 0.230 120.468 120.200 0.064 0.000 2.204 245 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 245 E C 1.679 178.112 176.600 -0.277 0.000 0.990 245 E CA 1.353 57.709 56.400 -0.074 0.000 0.821 245 E CB -0.564 29.136 29.700 0.000 0.000 0.750 245 E HN 0.457 nan 8.360 nan 0.000 0.477 246 D N -0.401 119.723 120.400 -0.461 0.000 2.384 246 D HA -0.089 4.550 4.640 -0.001 0.000 0.222 246 D C -0.268 175.514 176.300 -0.863 0.000 0.976 246 D CA 0.731 54.324 54.000 -0.678 0.000 0.915 246 D CB -0.035 40.290 40.800 -0.792 0.000 0.896 246 D HN 0.143 nan 8.370 nan 0.000 0.523 247 F N 0.583 120.385 119.950 -0.247 0.000 2.492 247 F HA 0.453 4.981 4.527 0.002 0.000 0.327 247 F C 0.695 176.290 175.800 -0.341 0.000 1.079 247 F CA -0.812 56.997 58.000 -0.319 0.000 0.967 247 F CB 1.550 40.298 39.000 -0.420 0.000 1.169 247 F HN -0.406 nan 8.300 nan 0.000 0.472 248 E N 2.028 122.152 120.200 -0.126 0.000 2.321 248 E HA 0.375 4.725 4.350 -0.001 0.000 0.278 248 E C -1.559 174.913 176.600 -0.213 0.000 0.902 248 E CA -0.688 55.614 56.400 -0.164 0.000 0.758 248 E CB 3.371 32.996 29.700 -0.124 0.000 1.213 248 E HN 0.479 nan 8.360 nan 0.000 0.426 249 I N 1.869 122.310 120.570 -0.215 0.000 2.354 249 I HA 0.210 4.380 4.170 -0.001 0.000 0.292 249 I C -0.144 175.902 176.117 -0.119 0.000 0.989 249 I CA -0.172 60.981 61.300 -0.245 0.000 1.188 249 I CB 0.994 38.805 38.000 -0.316 0.000 1.342 249 I HN 0.342 nan 8.210 nan 0.000 0.457 250 E N 4.413 124.558 120.200 -0.093 0.000 2.202 250 E HA 0.537 4.886 4.350 -0.001 0.000 0.272 250 E C 0.322 176.935 176.600 0.022 0.000 0.951 250 E CA -0.301 56.082 56.400 -0.028 0.000 0.813 250 E CB 1.330 31.011 29.700 -0.033 0.000 1.151 250 E HN 0.872 nan 8.360 nan 0.000 0.398 251 G N 2.554 111.377 108.800 0.039 0.000 2.356 251 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.296 251 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.296 251 G C -0.677 174.291 174.900 0.114 0.000 1.022 251 G CA 0.652 45.784 45.100 0.054 0.000 0.961 251 G HN 0.415 nan 8.290 nan 0.000 0.510 252 Y N 0.589 120.867 120.300 -0.036 0.000 2.353 252 Y HA 0.540 5.089 4.550 -0.002 0.000 0.340 252 Y C -0.130 175.746 175.900 -0.039 0.000 0.972 252 Y CA -1.853 56.225 58.100 -0.037 0.000 1.157 252 Y CB 1.729 40.163 38.460 -0.043 0.000 1.157 252 Y HN 0.150 nan 8.280 nan 0.000 0.495 253 D N 8.756 128.939 120.400 -0.361 0.000 2.552 253 D HA 0.301 4.940 4.640 -0.001 0.000 0.285 253 D C -2.904 173.108 176.300 -0.480 0.000 1.206 253 D CA -1.694 52.082 54.000 -0.373 0.000 0.826 253 D CB 0.813 41.499 40.800 -0.191 0.000 1.179 253 D HN 0.278 nan 8.370 nan 0.000 0.508 254 P HA 0.163 nan 4.420 nan 0.000 0.277 254 P C -0.098 177.007 177.300 -0.325 0.000 1.271 254 P CA -0.358 62.443 63.100 -0.498 0.000 0.795 254 P CB 1.055 32.412 31.700 -0.572 0.000 1.101 255 H N -0.590 118.414 119.070 -0.110 0.000 2.603 255 H HA 0.228 4.783 4.556 -0.000 0.000 0.370 255 H C -1.728 173.578 175.328 -0.037 0.000 1.225 255 H CA -1.069 54.948 56.048 -0.051 0.000 1.410 255 H CB -0.554 29.200 29.762 -0.013 0.000 1.495 255 H HN 0.286 nan 8.280 nan 0.000 0.602 256 P HA -0.058 nan 4.420 nan 0.000 0.269 256 P C 0.255 177.607 177.300 0.087 0.000 1.211 256 P CA 0.167 63.312 63.100 0.075 0.000 0.781 256 P CB 0.334 32.078 31.700 0.072 0.000 0.877 257 G N 1.308 110.154 108.800 0.077 0.000 2.569 257 G HA2 0.446 4.406 3.960 -0.001 0.000 0.249 257 G HA3 0.446 4.406 3.960 -0.001 0.000 0.249 257 G C -0.671 174.294 174.900 0.109 0.000 1.216 257 G CA -0.431 44.726 45.100 0.094 0.000 0.845 257 G HN 0.415 nan 8.290 nan 0.000 0.568 258 I N 1.427 122.084 120.570 0.145 0.000 2.439 258 I HA 0.248 4.418 4.170 -0.001 0.000 0.285 258 I C -0.419 175.829 176.117 0.217 0.000 1.021 258 I CA -1.057 60.356 61.300 0.188 0.000 1.091 258 I CB 2.082 40.258 38.000 0.294 0.000 1.242 258 I HN 0.178 nan 8.210 nan 0.000 0.439 259 K N 4.527 125.006 120.400 0.132 0.000 2.118 259 K HA 0.840 5.159 4.320 -0.001 0.000 0.264 259 K C -0.456 176.177 176.600 0.055 0.000 1.000 259 K CA -0.477 55.876 56.287 0.110 0.000 0.929 259 K CB 1.924 34.465 32.500 0.069 0.000 1.021 259 K HN 0.737 nan 8.250 nan 0.000 0.463 260 A N 2.549 125.404 122.820 0.058 0.000 2.566 260 A HA 0.517 4.836 4.320 -0.001 0.000 0.297 260 A C -2.697 174.932 177.584 0.075 0.000 1.059 260 A CA -1.232 50.773 52.037 -0.053 0.000 0.691 260 A CB 1.247 20.029 19.000 -0.363 0.000 1.282 260 A HN 0.521 nan 8.150 nan 0.000 0.401 261 P HA 0.399 nan 4.420 nan 0.000 0.275 261 P C -0.568 176.856 177.300 0.206 0.000 1.227 261 P CA -0.050 63.132 63.100 0.137 0.000 0.781 261 P CB 1.196 32.947 31.700 0.086 0.000 0.906 262 V N 2.754 122.740 119.914 0.120 0.000 2.465 262 V HA 0.392 4.512 4.120 -0.001 0.000 0.279 262 V C 0.783 176.882 176.094 0.008 0.000 1.045 262 V CA -0.617 61.751 62.300 0.113 0.000 0.938 262 V CB 0.994 32.930 31.823 0.188 0.000 0.986 262 V HN 0.763 nan 8.190 nan 0.000 0.467 263 A N 6.744 129.471 122.820 -0.155 0.000 2.354 263 A HA 0.645 4.965 4.320 -0.001 0.000 0.281 263 A C -0.045 177.602 177.584 0.105 0.000 1.174 263 A CA -0.282 51.652 52.037 -0.172 0.000 0.828 263 A CB -0.068 18.603 19.000 -0.547 0.000 1.099 263 A HN 0.764 nan 8.150 nan 0.000 0.516 264 I N 0.000 120.650 120.570 0.133 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 264 I CA 0.000 61.461 61.300 0.268 0.000 1.566 264 I CB 0.000 38.003 38.000 0.005 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494