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 1zpr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHQLLW FLQGDTNIAY LHENNVTIWD 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 0.000 176.629 176.600 0.048 0.000 0.988 2 K CA 0.000 56.323 56.287 0.060 0.000 0.838 2 K CB 0.000 32.521 32.500 0.035 0.000 1.064 3 Q N 0.197 120.026 119.800 0.049 0.000 2.096 3 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 3 Q C 1.714 177.743 176.000 0.049 0.000 0.982 3 Q CA 2.369 58.167 55.803 -0.008 0.000 0.850 3 Q CB -0.364 28.251 28.738 -0.205 0.000 0.901 3 Q HN 0.431 nan 8.270 nan 0.000 0.422 4 Y N 0.225 120.540 120.300 0.025 0.000 2.163 4 Y HA -0.190 4.361 4.550 0.002 0.000 0.288 4 Y C 1.627 177.492 175.900 -0.059 0.000 1.136 4 Y CA 1.056 59.143 58.100 -0.023 0.000 1.147 4 Y CB -0.244 38.209 38.460 -0.011 0.000 0.987 4 Y HN 0.063 nan 8.280 nan 0.000 0.509 5 L N 0.933 122.076 121.223 -0.133 0.000 2.131 5 L HA -0.189 4.152 4.340 0.002 0.000 0.210 5 L C 2.244 179.011 176.870 -0.172 0.000 1.092 5 L CA 1.795 56.523 54.840 -0.188 0.000 0.759 5 L CB -0.925 41.113 42.059 -0.034 0.000 0.903 5 L HN 0.327 nan 8.230 nan 0.000 0.435 6 E N -1.166 118.966 120.200 -0.112 0.000 2.072 6 E HA -0.237 4.114 4.350 0.002 0.000 0.191 6 E C 2.082 178.589 176.600 -0.155 0.000 0.985 6 E CA 0.897 57.241 56.400 -0.094 0.000 0.801 6 E CB -0.244 29.430 29.700 -0.043 0.000 0.750 6 E HN 0.245 nan 8.360 nan 0.000 0.452 7 L N 0.950 122.041 121.223 -0.220 0.000 2.012 7 L HA -0.211 4.131 4.340 0.002 0.000 0.210 7 L C 2.108 178.786 176.870 -0.320 0.000 1.073 7 L CA 1.829 56.459 54.840 -0.351 0.000 0.748 7 L CB -0.427 41.411 42.059 -0.369 0.000 0.891 7 L HN 0.164 nan 8.230 nan 0.000 0.431 8 M N -1.395 117.988 119.600 -0.362 0.000 2.080 8 M HA -0.253 4.228 4.480 0.002 0.000 0.260 8 M C 2.346 178.536 176.300 -0.182 0.000 1.068 8 M CA 1.994 57.122 55.300 -0.288 0.000 1.109 8 M CB -0.678 31.725 32.600 -0.328 0.000 1.342 8 M HN 0.325 nan 8.290 nan 0.000 0.405 9 Q N 1.020 120.727 119.800 -0.155 0.000 2.096 9 Q HA -0.177 4.165 4.340 0.002 0.000 0.204 9 Q C 1.855 177.809 176.000 -0.075 0.000 0.982 9 Q CA 1.880 57.630 55.803 -0.089 0.000 0.850 9 Q CB -0.280 28.419 28.738 -0.066 0.000 0.901 9 Q HN 0.405 nan 8.270 nan 0.000 0.422 10 K N -1.009 119.327 120.400 -0.107 0.000 2.026 10 K HA -0.102 4.219 4.320 0.002 0.000 0.208 10 K C 1.853 178.406 176.600 -0.078 0.000 1.048 10 K CA 1.437 57.668 56.287 -0.093 0.000 0.929 10 K CB -0.044 32.368 32.500 -0.146 0.000 0.713 10 K HN 0.146 nan 8.250 nan 0.000 0.439 11 V N 1.960 121.813 119.914 -0.102 0.000 2.343 11 V HA -0.263 3.858 4.120 0.002 0.000 0.247 11 V C 2.347 178.425 176.094 -0.028 0.000 1.051 11 V CA 1.617 63.883 62.300 -0.057 0.000 1.036 11 V CB -0.403 31.384 31.823 -0.061 0.000 0.654 11 V HN 0.329 nan 8.190 nan 0.000 0.451 12 L N -0.162 121.040 121.223 -0.035 0.000 2.083 12 L HA -0.173 4.168 4.340 0.002 0.000 0.209 12 L C 2.211 179.090 176.870 0.014 0.000 1.083 12 L CA 1.521 56.361 54.840 0.001 0.000 0.752 12 L CB -0.627 41.438 42.059 0.012 0.000 0.899 12 L HN 0.357 nan 8.230 nan 0.000 0.433 13 D N -0.581 119.819 120.400 0.001 0.000 2.249 13 D HA -0.085 4.556 4.640 0.002 0.000 0.205 13 D C 1.462 177.766 176.300 0.007 0.000 0.962 13 D CA 0.908 54.912 54.000 0.007 0.000 0.860 13 D CB 0.265 41.066 40.800 0.002 0.000 0.955 13 D HN 0.341 nan 8.370 nan 0.000 0.505 14 E N -0.316 119.886 120.200 0.003 0.000 2.630 14 E HA 0.248 4.599 4.350 0.002 0.000 0.218 14 E C 0.608 177.218 176.600 0.016 0.000 0.977 14 E CA -0.314 56.093 56.400 0.011 0.000 1.038 14 E CB 1.335 31.043 29.700 0.012 0.000 1.051 14 E HN 0.015 nan 8.360 nan 0.000 0.487 15 G N 0.296 109.104 108.800 0.013 0.000 2.476 15 G HA2 0.281 4.242 3.960 0.002 0.000 0.269 15 G HA3 0.281 4.242 3.960 0.002 0.000 0.269 15 G C -0.125 174.783 174.900 0.015 0.000 1.195 15 G CA -0.091 45.020 45.100 0.018 0.000 0.843 15 G HN -0.080 nan 8.290 nan 0.000 0.545 16 T N 1.136 115.698 114.554 0.013 0.000 2.895 16 T HA 0.327 4.678 4.350 0.002 0.000 0.283 16 T C 0.087 174.782 174.700 -0.007 0.000 1.014 16 T CA -0.331 61.771 62.100 0.003 0.000 1.037 16 T CB 1.478 70.346 68.868 -0.000 0.000 1.006 16 T HN 0.459 nan 8.240 nan 0.000 0.468 17 Q N 2.038 121.832 119.800 -0.010 0.000 2.288 17 Q HA 0.368 4.710 4.340 0.002 0.000 0.258 17 Q C -0.465 175.517 176.000 -0.030 0.000 0.957 17 Q CA 0.153 55.945 55.803 -0.019 0.000 0.919 17 Q CB 1.002 29.733 28.738 -0.011 0.000 1.185 17 Q HN 0.365 nan 8.270 nan 0.000 0.408 18 K N 2.045 122.414 120.400 -0.050 0.000 2.469 18 K HA 0.345 4.667 4.320 0.002 0.000 0.254 18 K C -1.083 175.474 176.600 -0.071 0.000 0.939 18 K CA -0.714 55.536 56.287 -0.061 0.000 0.812 18 K CB 1.394 33.847 32.500 -0.077 0.000 1.301 18 K HN 0.465 nan 8.250 nan 0.000 0.433 19 N N 2.407 121.076 118.700 -0.050 0.000 2.498 19 N HA 0.139 4.880 4.740 0.002 0.000 0.287 19 N C -1.098 174.386 175.510 -0.042 0.000 1.097 19 N CA -0.284 52.746 53.050 -0.034 0.000 0.973 19 N CB 1.214 39.694 38.487 -0.012 0.000 1.153 19 N HN 0.676 nan 8.380 nan 0.000 0.472 20 D N -0.284 120.103 120.400 -0.022 0.000 2.506 20 D HA 0.175 4.816 4.640 0.002 0.000 0.254 20 D C 0.708 177.035 176.300 0.045 0.000 1.089 20 D CA -0.601 53.393 54.000 -0.010 0.000 1.050 20 D CB 1.687 42.478 40.800 -0.015 0.000 1.221 20 D HN 0.287 nan 8.370 nan 0.000 0.589 21 R N -0.612 119.928 120.500 0.066 0.000 2.139 21 R HA -0.105 4.236 4.340 0.002 0.000 0.243 21 R C 1.054 177.412 176.300 0.097 0.000 1.145 21 R CA 1.602 57.752 56.100 0.084 0.000 0.976 21 R CB -0.350 30.012 30.300 0.104 0.000 0.866 21 R HN 0.540 nan 8.270 nan 0.000 0.449 22 T N -0.798 113.831 114.554 0.125 0.000 3.144 22 T HA 0.153 4.504 4.350 0.002 0.000 0.249 22 T C 0.899 175.653 174.700 0.089 0.000 1.089 22 T CA 0.492 62.661 62.100 0.114 0.000 0.989 22 T CB 0.572 69.524 68.868 0.140 0.000 0.992 22 T HN 0.502 nan 8.240 nan 0.000 0.540 23 G N 2.282 111.130 108.800 0.080 0.000 2.337 23 G HA2 -0.353 3.609 3.960 0.002 0.000 0.290 23 G HA3 -0.353 3.609 3.960 0.002 0.000 0.290 23 G C 1.077 176.017 174.900 0.066 0.000 1.003 23 G CA 1.150 46.285 45.100 0.059 0.000 0.825 23 G HN 0.660 nan 8.290 nan 0.000 0.509 24 T N -1.904 112.714 114.554 0.107 0.000 3.054 24 T HA 0.460 4.811 4.350 0.002 0.000 0.259 24 T C 1.565 176.328 174.700 0.104 0.000 1.092 24 T CA 1.452 63.614 62.100 0.105 0.000 1.121 24 T CB 0.116 69.050 68.868 0.111 0.000 0.912 24 T HN 2.329 nan 8.240 nan 0.000 0.489 25 G N 0.922 109.775 108.800 0.089 0.000 3.019 25 G HA2 0.187 4.148 3.960 0.002 0.000 0.686 25 G HA3 0.187 4.148 3.960 0.002 0.000 0.686 25 G C -0.296 174.590 174.900 -0.024 0.000 1.056 25 G CA -0.277 44.834 45.100 0.018 0.000 0.774 25 G HN 1.261 nan 8.290 nan 0.000 0.583 26 T N -1.192 113.289 114.554 -0.122 0.000 2.864 26 T HA 0.813 5.164 4.350 0.002 0.000 0.289 26 T C -0.725 173.914 174.700 -0.102 0.000 1.082 26 T CA -0.804 61.171 62.100 -0.208 0.000 1.009 26 T CB 2.292 70.876 68.868 -0.474 0.000 1.234 26 T HN 1.800 nan 8.240 nan 0.000 0.526 27 L N 2.372 123.554 121.223 -0.068 0.000 2.343 27 L HA 0.732 5.073 4.340 0.002 0.000 0.278 27 L C -0.534 176.340 176.870 0.007 0.000 0.996 27 L CA -0.009 54.821 54.840 -0.017 0.000 0.831 27 L CB 1.460 43.523 42.059 0.007 0.000 1.232 27 L HN 1.069 nan 8.230 nan 0.000 0.413 28 S N 5.095 120.804 115.700 0.016 0.000 2.570 28 S HA 0.862 5.333 4.470 0.002 0.000 0.286 28 S C -0.428 174.215 174.600 0.072 0.000 1.099 28 S CA -0.853 57.385 58.200 0.064 0.000 0.913 28 S CB 1.737 64.972 63.200 0.058 0.000 1.085 28 S HN 0.691 nan 8.310 nan 0.000 0.480 29 I N -1.508 119.125 120.570 0.104 0.000 2.846 29 I HA 0.811 4.982 4.170 0.002 0.000 0.307 29 I C -1.560 174.683 176.117 0.210 0.000 1.053 29 I CA -1.205 60.167 61.300 0.119 0.000 1.050 29 I CB 1.860 39.902 38.000 0.070 0.000 1.239 29 I HN 0.635 nan 8.210 nan 0.000 0.439 30 F N 3.667 123.638 119.950 0.034 0.000 2.427 30 F HA 0.763 5.292 4.527 0.002 0.000 0.348 30 F C 0.264 176.084 175.800 0.034 0.000 1.125 30 F CA -0.215 57.803 58.000 0.030 0.000 0.989 30 F CB 1.158 40.169 39.000 0.018 0.000 1.165 30 F HN 0.949 nan 8.300 nan 0.000 0.442 31 G N 4.116 112.710 108.800 -0.343 0.000 3.251 31 G HA2 0.080 4.042 3.960 0.002 0.000 0.680 31 G HA3 0.080 4.042 3.960 0.002 0.000 0.680 31 G C -1.826 173.042 174.900 -0.054 0.000 1.129 31 G CA -0.592 44.300 45.100 -0.347 0.000 0.994 31 G HN 1.155 nan 8.290 nan 0.000 0.450 32 H N 0.723 119.695 119.070 -0.162 0.000 2.980 32 H HA 0.849 5.406 4.556 0.002 0.000 0.367 32 H C -0.503 174.791 175.328 -0.058 0.000 1.206 32 H CA -0.395 55.631 56.048 -0.036 0.000 1.126 32 H CB 2.265 32.097 29.762 0.117 0.000 1.838 32 H HN 0.699 nan 8.280 nan 0.000 0.552 33 Q N 2.913 122.337 119.800 -0.628 0.000 2.340 33 Q HA 0.537 4.878 4.340 0.002 0.000 0.276 33 Q C -1.717 174.061 176.000 -0.371 0.000 1.048 33 Q CA -0.967 54.634 55.803 -0.338 0.000 0.832 33 Q CB 2.063 30.630 28.738 -0.284 0.000 1.373 33 Q HN 0.750 nan 8.270 nan 0.000 0.409 34 M N 1.021 120.539 119.600 -0.136 0.000 2.470 34 M HA 0.645 5.126 4.480 0.002 0.000 0.285 34 M C -1.781 174.330 176.300 -0.316 0.000 1.213 34 M CA -0.956 54.208 55.300 -0.226 0.000 0.901 34 M CB 2.723 35.226 32.600 -0.162 0.000 1.718 34 M HN 0.536 nan 8.290 nan 0.000 0.469 35 R N 1.781 122.027 120.500 -0.425 0.000 2.670 35 R HA 0.800 5.141 4.340 0.002 0.000 0.289 35 R C -2.246 173.807 176.300 -0.411 0.000 0.965 35 R CA -0.440 55.480 56.100 -0.300 0.000 0.899 35 R CB 1.759 31.956 30.300 -0.172 0.000 1.173 35 R HN 0.794 nan 8.270 nan 0.000 0.456 36 F N 2.674 122.649 119.950 0.043 0.000 2.496 36 F HA 0.279 4.808 4.527 0.002 0.000 0.341 36 F C 0.146 175.997 175.800 0.085 0.000 1.134 36 F CA -1.033 57.012 58.000 0.075 0.000 0.968 36 F CB 1.538 40.612 39.000 0.124 0.000 1.205 36 F HN 0.400 nan 8.300 nan 0.000 0.436 37 N N 3.421 122.241 118.700 0.200 0.000 2.420 37 N HA 0.068 4.809 4.740 0.002 0.000 0.262 37 N C 0.605 176.215 175.510 0.167 0.000 1.144 37 N CA -0.084 53.056 53.050 0.151 0.000 0.952 37 N CB 0.831 39.376 38.487 0.097 0.000 1.081 37 N HN 0.538 nan 8.380 nan 0.000 0.480 38 L N 3.056 124.376 121.223 0.162 0.000 2.362 38 L HA -0.009 4.332 4.340 0.002 0.000 0.219 38 L C 2.128 179.088 176.870 0.150 0.000 1.134 38 L CA 1.110 56.047 54.840 0.162 0.000 0.807 38 L CB -0.803 41.322 42.059 0.109 0.000 0.927 38 L HN 0.636 nan 8.230 nan 0.000 0.447 39 Q N -0.386 119.480 119.800 0.109 0.000 2.170 39 Q HA -0.187 4.154 4.340 0.002 0.000 0.203 39 Q C 1.506 177.568 176.000 0.103 0.000 0.976 39 Q CA 1.236 57.097 55.803 0.097 0.000 0.858 39 Q CB -0.191 28.591 28.738 0.073 0.000 0.907 39 Q HN 0.521 nan 8.270 nan 0.000 0.433 40 D N 0.046 120.509 120.400 0.104 0.000 2.263 40 D HA 0.018 4.660 4.640 0.002 0.000 0.208 40 D C 0.951 177.313 176.300 0.103 0.000 0.971 40 D CA 1.206 55.264 54.000 0.095 0.000 0.867 40 D CB 0.276 41.132 40.800 0.094 0.000 0.929 40 D HN 0.305 nan 8.370 nan 0.000 0.492 41 G N -0.692 108.185 108.800 0.128 0.000 2.336 41 G HA2 0.168 4.129 3.960 0.002 0.000 0.300 41 G HA3 0.168 4.129 3.960 0.002 0.000 0.300 41 G C -1.847 173.148 174.900 0.160 0.000 1.375 41 G CA -1.073 44.105 45.100 0.131 0.000 0.885 41 G HN -0.001 nan 8.290 nan 0.000 0.599 42 F N 3.096 123.023 119.950 -0.038 0.000 2.404 42 F HA 0.603 5.131 4.527 0.002 0.000 0.358 42 F C -1.528 174.174 175.800 -0.163 0.000 1.120 42 F CA -2.785 55.149 58.000 -0.110 0.000 1.144 42 F CB 1.773 40.644 39.000 -0.215 0.000 1.133 42 F HN 0.158 nan 8.300 nan 0.000 0.495 43 P HA 0.040 nan 4.420 nan 0.000 0.235 43 P C -0.808 176.030 177.300 -0.770 0.000 1.765 43 P CA 0.037 62.741 63.100 -0.660 0.000 1.034 43 P CB 0.129 31.394 31.700 -0.725 0.000 1.984 44 L N 3.797 124.658 121.223 -0.604 0.000 2.295 44 L HA 0.245 4.586 4.340 0.002 0.000 0.285 44 L C 0.254 176.925 176.870 -0.332 0.000 1.035 44 L CA -0.942 53.582 54.840 -0.526 0.000 0.806 44 L CB 1.582 43.313 42.059 -0.547 0.000 1.214 44 L HN 0.020 nan 8.230 nan 0.000 0.426 45 V N 2.336 122.058 119.914 -0.319 0.000 2.788 45 V HA 0.244 4.365 4.120 0.002 0.000 0.307 45 V C 1.002 177.110 176.094 0.022 0.000 1.069 45 V CA 0.670 62.840 62.300 -0.217 0.000 1.173 45 V CB 0.373 31.967 31.823 -0.382 0.000 0.925 45 V HN 1.019 nan 8.190 nan 0.000 0.492 46 T N -1.013 113.595 114.554 0.090 0.000 2.985 46 T HA 0.008 4.360 4.350 0.002 0.000 0.254 46 T C 1.290 176.094 174.700 0.174 0.000 1.021 46 T CA 0.583 62.791 62.100 0.179 0.000 0.957 46 T CB -0.407 68.573 68.868 0.187 0.000 1.047 46 T HN 1.054 nan 8.240 nan 0.000 0.511 47 T N 0.688 115.303 114.554 0.103 0.000 3.215 47 T HA 0.216 4.567 4.350 0.002 0.000 0.254 47 T C 0.347 175.063 174.700 0.027 0.000 1.149 47 T CA -0.193 61.924 62.100 0.029 0.000 1.042 47 T CB -0.737 68.097 68.868 -0.057 0.000 0.966 47 T HN 0.839 nan 8.240 nan 0.000 0.534 48 K N -0.426 119.995 120.400 0.034 0.000 2.587 48 K HA 0.429 4.750 4.320 0.002 0.000 0.276 48 K C -1.276 175.318 176.600 -0.011 0.000 0.956 48 K CA -1.242 55.056 56.287 0.019 0.000 0.857 48 K CB 1.465 33.950 32.500 -0.025 0.000 1.431 48 K HN -0.022 nan 8.250 nan 0.000 0.420 49 R N 1.844 122.322 120.500 -0.036 0.000 2.347 49 R HA 0.268 4.609 4.340 0.002 0.000 0.304 49 R C -1.097 175.119 176.300 -0.140 0.000 1.072 49 R CA -0.308 55.730 56.100 -0.103 0.000 0.980 49 R CB 0.441 30.646 30.300 -0.157 0.000 0.986 49 R HN 0.679 nan 8.270 nan 0.000 0.448 50 C N 3.546 122.791 119.300 -0.092 0.000 2.358 50 C HA 0.363 4.824 4.460 0.002 0.000 0.342 50 C C -0.467 174.354 174.990 -0.281 0.000 1.234 50 C CA -0.524 58.403 59.018 -0.150 0.000 1.969 50 C CB 0.616 28.275 27.740 -0.136 0.000 2.346 50 C HN 0.823 nan 8.230 nan 0.000 0.525 51 H N 1.925 121.017 119.070 0.037 0.000 2.541 51 H HA 0.245 4.802 4.556 0.002 0.000 0.316 51 H C 0.599 175.901 175.328 -0.043 0.000 1.043 51 H CA -0.600 55.474 56.048 0.043 0.000 1.232 51 H CB 0.975 30.785 29.762 0.079 0.000 1.406 51 H HN 0.485 nan 8.280 nan 0.000 0.469 52 L N 3.071 124.319 121.223 0.041 0.000 2.291 52 L HA 0.008 4.349 4.340 0.002 0.000 0.214 52 L C 2.388 179.280 176.870 0.036 0.000 1.120 52 L CA 1.257 56.057 54.840 -0.066 0.000 0.799 52 L CB -0.517 41.483 42.059 -0.099 0.000 0.925 52 L HN 0.589 nan 8.230 nan 0.000 0.446 53 R N -1.071 119.562 120.500 0.222 0.000 2.119 53 R HA -0.180 4.161 4.340 0.002 0.000 0.246 53 R C 2.012 178.498 176.300 0.311 0.000 1.146 53 R CA 1.927 58.262 56.100 0.392 0.000 0.962 53 R CB -0.109 30.342 30.300 0.253 0.000 0.863 53 R HN 0.387 nan 8.270 nan 0.000 0.442 54 S N 0.025 115.839 115.700 0.190 0.000 2.470 54 S HA 0.045 4.516 4.470 0.002 0.000 0.225 54 S C 1.802 176.456 174.600 0.089 0.000 1.006 54 S CA 0.457 58.791 58.200 0.224 0.000 0.934 54 S CB 0.084 63.510 63.200 0.377 0.000 0.778 54 S HN 0.274 nan 8.310 nan 0.000 0.517 55 I N 1.232 121.672 120.570 -0.217 0.000 2.233 55 I HA -0.116 4.055 4.170 0.002 0.000 0.243 55 I C 1.970 177.953 176.117 -0.223 0.000 1.093 55 I CA 1.125 62.193 61.300 -0.388 0.000 1.380 55 I CB -0.316 37.359 38.000 -0.541 0.000 1.067 55 I HN 0.233 nan 8.210 nan 0.000 0.413 56 I N 0.032 120.478 120.570 -0.206 0.000 2.142 56 I HA -0.319 3.852 4.170 0.002 0.000 0.240 56 I C 2.690 178.740 176.117 -0.113 0.000 1.078 56 I CA 1.377 62.514 61.300 -0.273 0.000 1.343 56 I CB -0.689 37.095 38.000 -0.360 0.000 1.046 56 I HN 0.284 nan 8.210 nan 0.000 0.405 57 H N 0.394 119.563 119.070 0.165 0.000 2.353 57 H HA -0.208 4.349 4.556 0.002 0.000 0.300 57 H C 2.174 177.623 175.328 0.201 0.000 1.090 57 H CA 1.697 57.891 56.048 0.244 0.000 1.327 57 H CB -0.249 29.612 29.762 0.164 0.000 1.383 57 H HN 0.448 nan 8.280 nan 0.000 0.508 58 Q N 0.252 120.156 119.800 0.174 0.000 2.124 58 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 58 Q C 2.291 178.129 176.000 -0.269 0.000 0.977 58 Q CA 1.109 56.917 55.803 0.008 0.000 0.850 58 Q CB -0.048 28.681 28.738 -0.014 0.000 0.901 58 Q HN 0.247 nan 8.270 nan 0.000 0.429 59 L N 0.319 121.419 121.223 -0.204 0.000 2.156 59 L HA -0.084 4.257 4.340 0.002 0.000 0.208 59 L C 1.900 178.797 176.870 0.044 0.000 1.095 59 L CA 1.336 56.088 54.840 -0.148 0.000 0.770 59 L CB -0.194 41.786 42.059 -0.131 0.000 0.914 59 L HN 0.264 nan 8.230 nan 0.000 0.439 60 L N -2.393 118.885 121.223 0.091 0.000 2.109 60 L HA -0.181 4.160 4.340 0.002 0.000 0.207 60 L C 2.338 179.272 176.870 0.105 0.000 1.086 60 L CA 1.208 56.142 54.840 0.156 0.000 0.760 60 L CB -0.878 41.318 42.059 0.229 0.000 0.910 60 L HN 0.467 nan 8.230 nan 0.000 0.437 61 W N 1.082 122.267 121.300 -0.193 0.000 2.335 61 W HA -0.251 4.410 4.660 0.001 0.000 0.311 61 W C 2.291 178.789 176.519 -0.034 0.000 1.213 61 W CA 1.388 58.560 57.345 -0.287 0.000 1.274 61 W CB -0.393 28.958 29.460 -0.182 0.000 1.148 61 W HN -0.018 nan 8.180 nan 0.000 0.498 62 F N 0.235 120.126 119.950 -0.098 0.000 2.069 62 F HA -0.220 4.308 4.527 0.001 0.000 0.298 62 F C 2.228 177.961 175.800 -0.113 0.000 1.113 62 F CA 1.164 58.946 58.000 -0.363 0.000 1.214 62 F CB -1.738 36.965 39.000 -0.494 0.000 0.978 62 F HN -0.172 nan 8.300 nan 0.000 0.474 63 L N -0.081 121.359 121.223 0.362 0.000 2.265 63 L HA -0.177 4.165 4.340 0.002 0.000 0.215 63 L C 2.207 179.296 176.870 0.366 0.000 1.117 63 L CA 1.414 56.538 54.840 0.474 0.000 0.782 63 L CB -1.487 40.844 42.059 0.452 0.000 0.914 63 L HN 0.283 nan 8.230 nan 0.000 0.441 64 Q N -0.955 118.935 119.800 0.150 0.000 2.297 64 Q HA 0.042 4.383 4.340 0.002 0.000 0.204 64 Q C 1.404 177.379 176.000 -0.042 0.000 0.962 64 Q CA 0.777 56.600 55.803 0.034 0.000 0.879 64 Q CB 0.022 28.721 28.738 -0.064 0.000 0.947 64 Q HN 0.597 nan 8.270 nan 0.000 0.462 65 G N 1.291 110.055 108.800 -0.060 0.000 2.141 65 G HA2 -0.226 3.735 3.960 0.002 0.000 0.242 65 G HA3 -0.226 3.735 3.960 0.002 0.000 0.242 65 G C -0.420 174.347 174.900 -0.222 0.000 0.982 65 G CA 0.162 45.197 45.100 -0.109 0.000 0.662 65 G HN 0.328 nan 8.290 nan 0.000 0.527 66 D N 0.478 120.667 120.400 -0.353 0.000 2.210 66 D HA 0.625 5.266 4.640 0.002 0.000 0.249 66 D C 1.368 177.217 176.300 -0.751 0.000 1.062 66 D CA 0.630 54.379 54.000 -0.418 0.000 0.891 66 D CB 1.046 41.671 40.800 -0.292 0.000 1.186 66 D HN 0.291 nan 8.370 nan 0.000 0.432 67 T N -0.010 114.315 114.554 -0.382 0.000 3.337 67 T HA 0.228 4.579 4.350 0.002 0.000 0.299 67 T C 0.099 174.825 174.700 0.043 0.000 0.998 67 T CA -0.814 61.094 62.100 -0.320 0.000 0.948 67 T CB -0.259 68.444 68.868 -0.275 0.000 1.170 67 T HN 0.254 nan 8.240 nan 0.000 0.508 68 N N 1.604 120.448 118.700 0.239 0.000 2.258 68 N HA 0.339 5.080 4.740 0.002 0.000 0.299 68 N C 0.994 176.698 175.510 0.323 0.000 1.047 68 N CA -0.717 52.466 53.050 0.222 0.000 0.814 68 N CB 2.074 40.635 38.487 0.123 0.000 1.413 68 N HN 0.358 nan 8.380 nan 0.000 0.478 69 I N 0.750 121.380 120.570 0.099 0.000 3.001 69 I HA 0.047 4.218 4.170 0.002 0.000 0.268 69 I C 1.798 177.754 176.117 -0.269 0.000 1.267 69 I CA 0.473 61.683 61.300 -0.149 0.000 1.472 69 I CB -0.280 37.510 38.000 -0.349 0.000 1.089 69 I HN 0.389 nan 8.210 nan 0.000 0.468 70 A N 1.952 124.696 122.820 -0.127 0.000 1.940 70 A HA -0.327 3.995 4.320 0.002 0.000 0.221 70 A C 2.324 179.930 177.584 0.038 0.000 1.190 70 A CA 2.370 54.386 52.037 -0.036 0.000 0.647 70 A CB -1.308 17.724 19.000 0.054 0.000 0.821 70 A HN 0.727 nan 8.150 nan 0.000 0.457 71 Y N 0.254 120.547 120.300 -0.012 0.000 2.145 71 Y HA -0.158 4.393 4.550 0.001 0.000 0.286 71 Y C 1.982 177.811 175.900 -0.118 0.000 1.145 71 Y CA 1.979 60.078 58.100 -0.002 0.000 1.148 71 Y CB -0.305 38.236 38.460 0.134 0.000 0.981 71 Y HN 0.223 nan 8.280 nan 0.000 0.507 72 L N -0.686 120.443 121.223 -0.158 0.000 2.083 72 L HA -0.266 4.076 4.340 0.002 0.000 0.209 72 L C 2.453 179.224 176.870 -0.165 0.000 1.083 72 L CA 1.681 56.353 54.840 -0.280 0.000 0.752 72 L CB -0.791 41.026 42.059 -0.403 0.000 0.899 72 L HN 0.403 nan 8.230 nan 0.000 0.433 73 H N -0.020 118.932 119.070 -0.196 0.000 2.353 73 H HA -0.183 4.374 4.556 0.001 0.000 0.300 73 H C 2.050 177.259 175.328 -0.197 0.000 1.090 73 H CA 1.375 57.331 56.048 -0.154 0.000 1.327 73 H CB 0.219 29.930 29.762 -0.085 0.000 1.383 73 H HN 0.505 nan 8.280 nan 0.000 0.508 74 E N 0.426 120.559 120.200 -0.111 0.000 2.482 74 E HA -0.065 4.286 4.350 0.002 0.000 0.196 74 E C 0.722 177.141 176.600 -0.302 0.000 1.047 74 E CA 0.471 56.765 56.400 -0.178 0.000 0.869 74 E CB 0.096 29.704 29.700 -0.153 0.000 0.836 74 E HN 0.422 nan 8.360 nan 0.000 0.520 75 N N 2.296 120.731 118.700 -0.441 0.000 2.234 75 N HA -0.004 4.737 4.740 0.002 0.000 0.227 75 N C -0.709 174.558 175.510 -0.406 0.000 1.151 75 N CA 0.091 52.792 53.050 -0.581 0.000 0.865 75 N CB 0.139 37.954 38.487 -1.120 0.000 1.066 75 N HN 0.315 nan 8.380 nan 0.000 0.515 76 N N 0.083 118.628 118.700 -0.258 0.000 2.726 76 N HA -0.175 4.567 4.740 0.002 0.000 0.287 76 N C -1.007 174.429 175.510 -0.124 0.000 1.052 76 N CA 0.149 53.098 53.050 -0.169 0.000 0.805 76 N CB -1.202 37.193 38.487 -0.154 0.000 0.944 76 N HN -0.116 nan 8.380 nan 0.000 0.574 77 V N 1.618 121.476 119.914 -0.092 0.000 2.444 77 V HA 0.309 4.430 4.120 0.002 0.000 0.294 77 V C 1.211 177.333 176.094 0.046 0.000 1.022 77 V CA -0.144 62.144 62.300 -0.020 0.000 0.850 77 V CB 1.750 33.558 31.823 -0.025 0.000 0.992 77 V HN 0.651 nan 8.190 nan 0.000 0.426 78 T N 0.793 115.378 114.554 0.051 0.000 3.129 78 T HA 0.159 4.510 4.350 0.002 0.000 0.267 78 T C 1.424 176.177 174.700 0.089 0.000 1.018 78 T CA 0.237 62.386 62.100 0.081 0.000 0.903 78 T CB -0.303 68.573 68.868 0.014 0.000 1.067 78 T HN 0.628 nan 8.240 nan 0.000 0.549 79 I N -3.425 117.190 120.570 0.074 0.000 2.567 79 I HA 0.160 4.331 4.170 0.002 0.000 0.257 79 I C 1.404 177.556 176.117 0.058 0.000 1.184 79 I CA 0.818 62.114 61.300 -0.006 0.000 1.451 79 I CB -0.372 37.542 38.000 -0.144 0.000 1.089 79 I HN 0.204 nan 8.210 nan 0.000 0.441 80 W N 1.375 122.782 121.300 0.179 0.000 3.005 80 W HA 0.196 4.856 4.660 0.002 0.000 0.374 80 W C 1.431 178.138 176.519 0.312 0.000 1.076 80 W CA -0.464 57.092 57.345 0.351 0.000 1.794 80 W CB 0.324 29.906 29.460 0.204 0.000 1.113 80 W HN 0.037 nan 8.180 nan 0.000 0.584 81 D N 0.669 121.261 120.400 0.320 0.000 2.144 81 D HA -0.174 4.468 4.640 0.002 0.000 0.199 81 D C 1.495 177.811 176.300 0.025 0.000 0.984 81 D CA 1.411 55.523 54.000 0.186 0.000 0.834 81 D CB -0.198 40.678 40.800 0.126 0.000 0.955 81 D HN 0.189 nan 8.370 nan 0.000 0.465 82 E N -0.516 119.528 120.200 -0.260 0.000 2.333 82 E HA -0.115 4.236 4.350 0.002 0.000 0.198 82 E C 1.440 177.653 176.600 -0.644 0.000 1.007 82 E CA 0.577 56.586 56.400 -0.651 0.000 0.845 82 E CB -0.176 28.748 29.700 -1.294 0.000 0.766 82 E HN 0.516 nan 8.360 nan 0.000 0.507 83 W N -0.067 121.352 121.300 0.198 0.000 3.103 83 W HA 0.499 5.160 4.660 0.002 0.000 0.325 83 W C 0.410 177.053 176.519 0.207 0.000 1.170 83 W CA -0.363 57.119 57.345 0.229 0.000 1.712 83 W CB 0.026 29.703 29.460 0.363 0.000 1.068 83 W HN -0.089 nan 8.180 nan 0.000 0.592 84 A N 2.254 125.271 122.820 0.329 0.000 2.371 84 A HA 0.270 4.591 4.320 0.002 0.000 0.257 84 A C 0.299 177.966 177.584 0.138 0.000 1.089 84 A CA -0.132 52.042 52.037 0.228 0.000 0.794 84 A CB 0.257 19.370 19.000 0.188 0.000 1.029 84 A HN 0.155 nan 8.150 nan 0.000 0.488 85 D N 1.034 121.498 120.400 0.108 0.000 2.414 85 D HA 0.154 4.795 4.640 0.002 0.000 0.259 85 D C 0.661 176.997 176.300 0.061 0.000 1.269 85 D CA -0.147 53.898 54.000 0.074 0.000 1.028 85 D CB 0.068 40.904 40.800 0.059 0.000 1.093 85 D HN 0.456 nan 8.370 nan 0.000 0.545 86 E N -0.556 119.672 120.200 0.047 0.000 2.136 86 E HA -0.242 4.109 4.350 0.002 0.000 0.202 86 E C 1.013 177.638 176.600 0.042 0.000 1.019 86 E CA 1.997 58.421 56.400 0.039 0.000 0.819 86 E CB -0.602 29.116 29.700 0.030 0.000 0.739 86 E HN 0.587 nan 8.360 nan 0.000 0.458 87 N N -1.049 117.675 118.700 0.040 0.000 2.268 87 N HA 0.237 4.979 4.740 0.002 0.000 0.204 87 N C 0.574 176.107 175.510 0.039 0.000 1.124 87 N CA 0.376 53.448 53.050 0.037 0.000 0.838 87 N CB 1.108 39.613 38.487 0.029 0.000 0.994 87 N HN 0.259 nan 8.380 nan 0.000 0.489 88 G N 0.321 109.148 108.800 0.045 0.000 2.179 88 G HA2 -0.247 3.714 3.960 0.002 0.000 0.260 88 G HA3 -0.247 3.714 3.960 0.002 0.000 0.260 88 G C -0.572 174.362 174.900 0.057 0.000 0.977 88 G CA -0.150 44.969 45.100 0.032 0.000 0.641 88 G HN 0.334 nan 8.290 nan 0.000 0.533 89 D N -0.249 120.186 120.400 0.058 0.000 2.264 89 D HA 0.470 5.112 4.640 0.002 0.000 0.249 89 D C 0.913 177.255 176.300 0.071 0.000 1.070 89 D CA -0.425 53.608 54.000 0.054 0.000 0.912 89 D CB 1.772 42.589 40.800 0.028 0.000 1.193 89 D HN 0.002 nan 8.370 nan 0.000 0.427 90 L N 1.035 122.286 121.223 0.047 0.000 2.638 90 L HA 0.211 4.553 4.340 0.002 0.000 0.232 90 L C 1.139 177.991 176.870 -0.030 0.000 1.099 90 L CA 0.698 55.557 54.840 0.031 0.000 0.883 90 L CB -0.375 41.660 42.059 -0.040 0.000 1.136 90 L HN 0.808 nan 8.230 nan 0.000 0.492 91 G N 0.403 109.173 108.800 -0.050 0.000 2.760 91 G HA2 -0.176 3.786 3.960 0.002 0.000 0.246 91 G HA3 -0.176 3.786 3.960 0.002 0.000 0.246 91 G C -2.329 172.486 174.900 -0.142 0.000 1.359 91 G CA -0.343 44.709 45.100 -0.081 0.000 0.861 91 G HN 0.005 nan 8.290 nan 0.000 0.541 92 P HA 0.316 nan 4.420 nan 0.000 0.226 92 P C 1.043 178.182 177.300 -0.268 0.000 1.783 92 P CA 0.546 63.527 63.100 -0.197 0.000 0.980 92 P CB -0.332 31.261 31.700 -0.178 0.000 1.967 93 V N -1.001 118.713 119.914 -0.332 0.000 4.129 93 V HA 0.112 4.233 4.120 0.002 0.000 0.269 93 V C 1.616 177.389 176.094 -0.535 0.000 1.086 93 V CA -0.167 61.839 62.300 -0.490 0.000 0.790 93 V CB -1.197 30.291 31.823 -0.558 0.000 1.195 93 V HN 0.048 nan 8.190 nan 0.000 0.397 94 Y N 1.429 121.422 120.300 -0.512 0.000 2.029 94 Y HA -0.180 4.372 4.550 0.002 0.000 0.269 94 Y C 2.809 178.150 175.900 -0.932 0.000 1.201 94 Y CA 2.710 60.303 58.100 -0.844 0.000 1.115 94 Y CB -1.665 35.870 38.460 -1.542 0.000 0.945 94 Y HN 0.715 nan 8.280 nan 0.000 0.497 95 G N -0.805 107.597 108.800 -0.663 0.000 2.418 95 G HA2 -0.326 3.636 3.960 0.002 0.000 0.217 95 G HA3 -0.326 3.636 3.960 0.002 0.000 0.217 95 G C 1.644 176.423 174.900 -0.202 0.000 1.158 95 G CA 1.350 46.175 45.100 -0.458 0.000 0.771 95 G HN 0.342 nan 8.290 nan 0.000 0.545 96 K N 0.079 120.351 120.400 -0.214 0.000 2.062 96 K HA -0.016 4.305 4.320 0.002 0.000 0.205 96 K C 2.543 179.161 176.600 0.031 0.000 1.051 96 K CA 1.126 57.356 56.287 -0.096 0.000 0.941 96 K CB -0.206 32.210 32.500 -0.139 0.000 0.719 96 K HN 0.158 nan 8.250 nan 0.000 0.440 97 Q N -0.567 119.263 119.800 0.050 0.000 2.079 97 Q HA -0.103 4.238 4.340 0.002 0.000 0.200 97 Q C 1.954 178.235 176.000 0.468 0.000 0.974 97 Q CA 1.264 57.225 55.803 0.263 0.000 0.840 97 Q CB -0.503 28.408 28.738 0.288 0.000 0.898 97 Q HN 0.399 nan 8.270 nan 0.000 0.430 98 W N 1.438 122.835 121.300 0.162 0.000 2.335 98 W HA -0.110 4.552 4.660 0.003 0.000 0.311 98 W C 2.043 178.652 176.519 0.151 0.000 1.213 98 W CA 0.850 58.298 57.345 0.171 0.000 1.274 98 W CB -0.373 29.206 29.460 0.198 0.000 1.148 98 W HN 0.124 nan 8.180 nan 0.000 0.498 99 R N -0.756 119.955 120.500 0.352 0.000 2.280 99 R HA 0.328 4.669 4.340 0.002 0.000 0.195 99 R C 0.270 176.661 176.300 0.152 0.000 0.935 99 R CA 0.814 57.041 56.100 0.213 0.000 1.033 99 R CB -0.194 30.175 30.300 0.117 0.000 0.964 99 R HN 0.035 nan 8.270 nan 0.000 0.489 100 A N 0.188 123.125 122.820 0.195 0.000 3.411 100 A HA 0.082 4.403 4.320 0.002 0.000 0.238 100 A C -1.140 176.647 177.584 0.338 0.000 1.140 100 A CA -0.728 51.445 52.037 0.226 0.000 0.980 100 A CB -0.274 18.784 19.000 0.096 0.000 1.371 100 A HN 0.306 nan 8.150 nan 0.000 0.700 101 W N 3.922 125.290 121.300 0.114 0.000 2.322 101 W HA 0.266 4.928 4.660 0.004 0.000 0.328 101 W C -2.852 173.672 176.519 0.007 0.000 1.395 101 W CA -1.061 56.321 57.345 0.062 0.000 1.267 101 W CB 0.804 30.289 29.460 0.041 0.000 1.259 101 W HN 0.357 nan 8.180 nan 0.000 0.560 102 P HA 0.060 nan 4.420 nan 0.000 0.287 102 P C 0.020 177.255 177.300 -0.108 0.000 1.281 102 P CA 0.119 63.066 63.100 -0.255 0.000 0.781 102 P CB 1.324 32.878 31.700 -0.243 0.000 0.903 103 T N 0.874 115.377 114.554 -0.084 0.000 2.847 103 T HA 0.372 4.723 4.350 0.002 0.000 0.279 103 T C -1.152 173.526 174.700 -0.037 0.000 0.984 103 T CA -1.587 60.532 62.100 0.031 0.000 0.988 103 T CB 0.149 69.036 68.868 0.032 0.000 1.040 103 T HN 0.269 nan 8.240 nan 0.000 0.528 104 P HA 0.098 nan 4.420 nan 0.000 0.236 104 P C 0.195 177.485 177.300 -0.015 0.000 1.177 104 P CA 0.504 63.596 63.100 -0.015 0.000 0.773 104 P CB -0.002 31.700 31.700 0.003 0.000 0.878 105 D N -0.937 119.456 120.400 -0.012 0.000 2.587 105 D HA 0.212 4.853 4.640 0.002 0.000 0.233 105 D C 1.338 177.630 176.300 -0.014 0.000 1.213 105 D CA -0.116 53.879 54.000 -0.008 0.000 0.827 105 D CB -0.384 40.417 40.800 0.001 0.000 1.006 105 D HN 0.208 nan 8.370 nan 0.000 0.490 106 G N 0.659 109.439 108.800 -0.034 0.000 2.320 106 G HA2 -0.368 3.594 3.960 0.002 0.000 0.242 106 G HA3 -0.368 3.594 3.960 0.002 0.000 0.242 106 G C 0.672 175.546 174.900 -0.044 0.000 1.033 106 G CA 0.027 45.112 45.100 -0.026 0.000 0.620 106 G HN 0.487 nan 8.290 nan 0.000 0.517 107 R N 0.223 120.696 120.500 -0.044 0.000 2.893 107 R HA 0.567 4.908 4.340 0.002 0.000 0.279 107 R C -0.087 176.091 176.300 -0.202 0.000 1.076 107 R CA 0.364 56.454 56.100 -0.017 0.000 1.203 107 R CB 0.097 30.404 30.300 0.011 0.000 1.137 107 R HN 0.605 nan 8.270 nan 0.000 0.541 108 H N -0.748 118.361 119.070 0.065 0.000 2.759 108 H HA 0.399 4.956 4.556 0.002 0.000 0.354 108 H C -0.890 174.495 175.328 0.095 0.000 1.074 108 H CA -0.429 55.674 56.048 0.093 0.000 1.226 108 H CB 1.271 31.069 29.762 0.061 0.000 1.648 108 H HN 0.293 nan 8.280 nan 0.000 0.529 109 I N 2.102 122.799 120.570 0.211 0.000 2.339 109 I HA 0.091 4.262 4.170 0.002 0.000 0.290 109 I C -0.284 175.917 176.117 0.141 0.000 0.994 109 I CA -0.598 60.776 61.300 0.124 0.000 1.191 109 I CB 1.116 39.131 38.000 0.025 0.000 1.343 109 I HN 0.586 nan 8.210 nan 0.000 0.458 110 D N 6.502 126.967 120.400 0.107 0.000 2.374 110 D HA 0.065 4.706 4.640 0.002 0.000 0.240 110 D C 0.797 177.153 176.300 0.093 0.000 1.229 110 D CA 0.220 54.290 54.000 0.117 0.000 0.895 110 D CB 0.960 41.814 40.800 0.091 0.000 1.046 110 D HN 0.515 nan 8.370 nan 0.000 0.498 111 Q N 2.806 122.661 119.800 0.091 0.000 2.230 111 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 111 Q C 1.591 177.594 176.000 0.004 0.000 0.963 111 Q CA 0.520 56.318 55.803 -0.009 0.000 0.866 111 Q CB 0.550 29.238 28.738 -0.083 0.000 0.931 111 Q HN 0.590 nan 8.270 nan 0.000 0.452 112 I N 0.326 120.970 120.570 0.123 0.000 2.286 112 I HA -0.169 4.003 4.170 0.002 0.000 0.245 112 I C 2.063 178.259 176.117 0.133 0.000 1.104 112 I CA 1.404 62.789 61.300 0.142 0.000 1.397 112 I CB -1.224 36.981 38.000 0.343 0.000 1.072 112 I HN 0.157 nan 8.210 nan 0.000 0.417 113 T N 0.568 115.261 114.554 0.231 0.000 2.746 113 T HA -0.139 4.212 4.350 0.002 0.000 0.267 113 T C 1.910 176.648 174.700 0.062 0.000 1.039 113 T CA 1.916 64.125 62.100 0.182 0.000 1.142 113 T CB -0.368 68.626 68.868 0.211 0.000 0.866 113 T HN 0.311 nan 8.240 nan 0.000 0.444 114 T N 1.876 116.450 114.554 0.033 0.000 2.684 114 T HA -0.097 4.254 4.350 0.002 0.000 0.267 114 T C 2.154 176.827 174.700 -0.044 0.000 1.036 114 T CA 0.955 63.047 62.100 -0.014 0.000 1.148 114 T CB -0.610 68.238 68.868 -0.033 0.000 0.863 114 T HN 0.127 nan 8.240 nan 0.000 0.436 115 V N 1.252 121.127 119.914 -0.066 0.000 2.332 115 V HA -0.137 3.984 4.120 0.002 0.000 0.248 115 V C 2.461 178.469 176.094 -0.143 0.000 1.055 115 V CA 1.530 63.764 62.300 -0.111 0.000 1.038 115 V CB -0.563 31.182 31.823 -0.130 0.000 0.651 115 V HN 0.439 nan 8.190 nan 0.000 0.450 116 L N -0.139 121.015 121.223 -0.116 0.000 2.056 116 L HA -0.158 4.183 4.340 0.002 0.000 0.207 116 L C 2.473 179.299 176.870 -0.073 0.000 1.078 116 L CA 1.465 56.237 54.840 -0.114 0.000 0.749 116 L CB -0.731 41.279 42.059 -0.082 0.000 0.901 116 L HN 0.374 nan 8.230 nan 0.000 0.433 117 N N -0.057 118.618 118.700 -0.041 0.000 2.104 117 N HA -0.219 4.522 4.740 0.002 0.000 0.190 117 N C 1.859 177.344 175.510 -0.042 0.000 1.024 117 N CA 1.297 54.329 53.050 -0.031 0.000 0.853 117 N CB -0.247 38.231 38.487 -0.016 0.000 1.008 117 N HN 0.450 nan 8.380 nan 0.000 0.424 118 Q N -0.091 119.678 119.800 -0.052 0.000 2.050 118 Q HA -0.066 4.275 4.340 0.002 0.000 0.202 118 Q C 1.776 177.739 176.000 -0.061 0.000 0.980 118 Q CA 0.840 56.612 55.803 -0.052 0.000 0.840 118 Q CB -0.085 28.622 28.738 -0.052 0.000 0.898 118 Q HN 0.169 nan 8.270 nan 0.000 0.424 119 L N 1.162 122.332 121.223 -0.088 0.000 2.131 119 L HA -0.176 4.165 4.340 0.002 0.000 0.210 119 L C 2.163 178.990 176.870 -0.071 0.000 1.092 119 L CA 1.718 56.501 54.840 -0.094 0.000 0.759 119 L CB -0.763 41.206 42.059 -0.150 0.000 0.903 119 L HN 0.161 nan 8.230 nan 0.000 0.435 120 K N -0.651 119.712 120.400 -0.061 0.000 2.044 120 K HA -0.059 4.262 4.320 0.002 0.000 0.204 120 K C 1.412 177.990 176.600 -0.037 0.000 1.049 120 K CA 0.999 57.259 56.287 -0.045 0.000 0.945 120 K CB 0.214 32.692 32.500 -0.036 0.000 0.724 120 K HN 0.378 nan 8.250 nan 0.000 0.440 121 N N 0.269 118.949 118.700 -0.035 0.000 2.322 121 N HA -0.050 4.691 4.740 0.002 0.000 0.181 121 N C -0.398 175.094 175.510 -0.030 0.000 1.088 121 N CA 0.494 53.526 53.050 -0.028 0.000 0.885 121 N CB 0.707 39.180 38.487 -0.023 0.000 1.013 121 N HN 0.125 nan 8.380 nan 0.000 0.472 122 D N -0.050 120.329 120.400 -0.035 0.000 3.118 122 D HA 0.140 4.781 4.640 0.002 0.000 0.286 122 D C -2.048 174.228 176.300 -0.041 0.000 1.255 122 D CA -1.157 52.822 54.000 -0.034 0.000 0.748 122 D CB 0.850 41.633 40.800 -0.028 0.000 1.332 122 D HN -0.036 nan 8.370 nan 0.000 0.575 123 P HA 0.012 nan 4.420 nan 0.000 0.229 123 P C 0.340 177.590 177.300 -0.085 0.000 1.160 123 P CA 0.563 63.624 63.100 -0.066 0.000 0.777 123 P CB 0.561 32.217 31.700 -0.073 0.000 0.814 124 D N -0.396 119.959 120.400 -0.075 0.000 2.340 124 D HA 0.010 4.652 4.640 0.002 0.000 0.220 124 D C 0.741 177.020 176.300 -0.035 0.000 1.039 124 D CA 0.308 54.260 54.000 -0.081 0.000 0.866 124 D CB -0.037 40.725 40.800 -0.063 0.000 0.913 124 D HN 0.107 nan 8.370 nan 0.000 0.523 125 S N 0.525 116.212 115.700 -0.021 0.000 2.558 125 S HA 0.015 4.487 4.470 0.002 0.000 0.288 125 S C 1.163 175.781 174.600 0.029 0.000 1.318 125 S CA -0.171 58.029 58.200 -0.001 0.000 1.056 125 S CB 0.648 63.843 63.200 -0.008 0.000 0.853 125 S HN 0.115 nan 8.310 nan 0.000 0.505 126 R N 3.042 123.565 120.500 0.038 0.000 2.388 126 R HA 0.219 4.561 4.340 0.002 0.000 0.247 126 R C 1.052 177.379 176.300 0.045 0.000 0.931 126 R CA 0.007 56.147 56.100 0.066 0.000 1.082 126 R CB 0.171 30.506 30.300 0.059 0.000 1.135 126 R HN 0.506 nan 8.270 nan 0.000 0.525 127 R N 0.859 121.371 120.500 0.019 0.000 2.577 127 R HA 0.294 4.636 4.340 0.002 0.000 0.344 127 R C -0.189 176.090 176.300 -0.035 0.000 1.037 127 R CA -0.131 55.962 56.100 -0.011 0.000 1.102 127 R CB 0.549 30.835 30.300 -0.024 0.000 1.313 127 R HN 0.081 nan 8.270 nan 0.000 0.561 128 I N 2.243 122.814 120.570 0.003 0.000 2.243 128 I HA 0.194 4.365 4.170 0.002 0.000 0.297 128 I C -0.270 175.835 176.117 -0.020 0.000 1.161 128 I CA 0.370 61.680 61.300 0.016 0.000 1.298 128 I CB 0.131 38.191 38.000 0.100 0.000 1.475 128 I HN -0.046 nan 8.210 nan 0.000 0.561 129 I N 5.220 125.677 120.570 -0.188 0.000 2.608 129 I HA 0.464 4.636 4.170 0.002 0.000 0.295 129 I C -0.623 175.136 176.117 -0.598 0.000 1.049 129 I CA -0.936 60.098 61.300 -0.443 0.000 1.063 129 I CB 2.724 40.414 38.000 -0.517 0.000 1.248 129 I HN -0.004 nan 8.210 nan 0.000 0.424 130 V N 3.935 123.281 119.914 -0.946 0.000 2.487 130 V HA 0.428 4.550 4.120 0.002 0.000 0.298 130 V C -0.315 175.291 176.094 -0.813 0.000 1.028 130 V CA -0.462 61.258 62.300 -0.968 0.000 0.860 130 V CB 1.871 32.740 31.823 -1.590 0.000 0.991 130 V HN 0.750 nan 8.190 nan 0.000 0.427 131 S N 2.833 118.310 115.700 -0.370 0.000 2.519 131 S HA 0.698 5.169 4.470 0.002 0.000 0.309 131 S C 0.678 175.550 174.600 0.453 0.000 1.100 131 S CA 0.214 58.446 58.200 0.053 0.000 1.059 131 S CB 1.792 65.051 63.200 0.099 0.000 1.008 131 S HN 0.964 nan 8.310 nan 0.000 0.478 132 A N 4.585 127.773 122.820 0.614 0.000 2.220 132 A HA 0.215 4.536 4.320 0.002 0.000 0.211 132 A C 0.664 178.540 177.584 0.487 0.000 1.176 132 A CA -0.385 52.005 52.037 0.589 0.000 0.834 132 A CB -0.050 19.295 19.000 0.576 0.000 0.868 132 A HN 0.866 nan 8.150 nan 0.000 0.488 133 W N 2.504 124.045 121.300 0.402 0.000 2.429 133 W HA 0.154 4.816 4.660 0.003 0.000 0.431 133 W C -0.575 176.108 176.519 0.274 0.000 1.038 133 W CA -0.280 57.234 57.345 0.282 0.000 1.635 133 W CB 0.042 29.674 29.460 0.285 0.000 1.721 133 W HN 0.199 nan 8.180 nan 0.000 0.366 134 N N 4.504 123.030 118.700 -0.290 0.000 2.609 134 N HA 0.056 4.797 4.740 0.002 0.000 0.234 134 N C 0.738 175.916 175.510 -0.554 0.000 1.001 134 N CA -0.081 52.606 53.050 -0.606 0.000 0.926 134 N CB 1.320 39.175 38.487 -1.052 0.000 1.130 134 N HN 0.154 nan 8.380 nan 0.000 0.510 135 V N 2.950 122.641 119.914 -0.373 0.000 2.332 135 V HA -0.169 3.952 4.120 0.002 0.000 0.248 135 V C 2.166 178.109 176.094 -0.251 0.000 1.055 135 V CA 2.332 64.450 62.300 -0.304 0.000 1.038 135 V CB -0.662 31.131 31.823 -0.049 0.000 0.651 135 V HN 0.745 nan 8.190 nan 0.000 0.450 136 G N -1.348 107.312 108.800 -0.233 0.000 2.776 136 G HA2 -0.104 3.858 3.960 0.002 0.000 0.209 136 G HA3 -0.104 3.858 3.960 0.002 0.000 0.209 136 G C 1.178 175.936 174.900 -0.235 0.000 1.145 136 G CA 0.386 45.368 45.100 -0.197 0.000 0.791 136 G HN 0.595 nan 8.290 nan 0.000 0.530 137 E N -0.742 119.271 120.200 -0.312 0.000 2.641 137 E HA 0.205 4.557 4.350 0.002 0.000 0.224 137 E C 1.918 178.352 176.600 -0.277 0.000 0.951 137 E CA -0.309 55.922 56.400 -0.282 0.000 1.102 137 E CB 0.351 29.856 29.700 -0.326 0.000 1.091 137 E HN 0.305 nan 8.360 nan 0.000 0.507 138 L N 2.083 123.110 121.223 -0.326 0.000 2.127 138 L HA -0.211 4.130 4.340 0.002 0.000 0.211 138 L C 2.183 178.934 176.870 -0.198 0.000 1.089 138 L CA 1.431 56.075 54.840 -0.328 0.000 0.757 138 L CB -0.477 41.334 42.059 -0.414 0.000 0.899 138 L HN 0.223 nan 8.230 nan 0.000 0.434 139 D N 0.114 120.425 120.400 -0.150 0.000 2.371 139 D HA -0.164 4.477 4.640 0.002 0.000 0.221 139 D C 1.445 177.698 176.300 -0.079 0.000 0.986 139 D CA 0.796 54.742 54.000 -0.091 0.000 0.899 139 D CB -0.008 40.749 40.800 -0.072 0.000 0.902 139 D HN 0.346 nan 8.370 nan 0.000 0.530 140 K N -0.614 119.723 120.400 -0.105 0.000 2.367 140 K HA 0.233 4.554 4.320 0.002 0.000 0.194 140 K C 0.799 177.347 176.600 -0.087 0.000 1.027 140 K CA -0.112 56.124 56.287 -0.085 0.000 1.075 140 K CB 0.491 32.931 32.500 -0.100 0.000 0.845 140 K HN 0.111 nan 8.250 nan 0.000 0.529 141 M N 0.716 120.248 119.600 -0.113 0.000 2.211 141 M HA 0.164 4.645 4.480 0.002 0.000 0.356 141 M C 1.192 177.471 176.300 -0.035 0.000 1.216 141 M CA -0.260 54.972 55.300 -0.114 0.000 1.134 141 M CB 1.399 33.891 32.600 -0.181 0.000 1.564 141 M HN 0.118 nan 8.290 nan 0.000 0.463 142 A N 3.529 126.355 122.820 0.010 0.000 1.972 142 A HA 0.036 4.357 4.320 0.002 0.000 0.219 142 A C 0.502 178.179 177.584 0.155 0.000 1.169 142 A CA 1.398 53.508 52.037 0.123 0.000 0.635 142 A CB 0.056 19.187 19.000 0.218 0.000 0.810 142 A HN 0.637 nan 8.150 nan 0.000 0.446 143 L N -2.535 118.743 121.223 0.091 0.000 2.472 143 L HA 0.672 5.013 4.340 0.002 0.000 0.260 143 L C -0.117 176.763 176.870 0.018 0.000 0.963 143 L CA -0.210 54.674 54.840 0.074 0.000 0.829 143 L CB 1.650 43.733 42.059 0.041 0.000 1.348 143 L HN 0.194 nan 8.230 nan 0.000 0.408 144 A N 4.334 127.182 122.820 0.047 0.000 2.445 144 A HA 0.591 4.912 4.320 0.002 0.000 0.242 144 A C -2.345 175.318 177.584 0.133 0.000 1.075 144 A CA -0.969 51.091 52.037 0.037 0.000 0.777 144 A CB -0.639 18.462 19.000 0.168 0.000 1.013 144 A HN 0.593 nan 8.150 nan 0.000 0.493 145 P HA 0.058 nan 4.420 nan 0.000 0.258 145 P C 0.225 177.783 177.300 0.429 0.000 1.187 145 P CA -0.004 63.217 63.100 0.202 0.000 0.767 145 P CB 0.226 32.062 31.700 0.227 0.000 0.770 146 C N 1.878 121.431 119.300 0.421 0.000 2.505 146 C HA -0.029 4.432 4.460 0.002 0.000 0.279 146 C C 1.209 176.451 174.990 0.421 0.000 1.316 146 C CA 0.307 59.558 59.018 0.387 0.000 1.720 146 C CB -1.784 26.181 27.740 0.375 0.000 2.050 146 C HN 0.658 nan 8.230 nan 0.000 0.493 147 H N -0.516 118.851 119.070 0.494 0.000 2.821 147 H HA 0.647 5.205 4.556 0.002 0.000 0.262 147 H C 0.643 176.327 175.328 0.593 0.000 1.402 147 H CA 0.094 56.393 56.048 0.419 0.000 1.293 147 H CB 0.303 30.300 29.762 0.392 0.000 1.533 147 H HN 0.172 nan 8.280 nan 0.000 0.528 148 A N 3.306 126.458 122.820 0.553 0.000 2.072 148 A HA 0.176 4.497 4.320 0.002 0.000 0.216 148 A C -0.013 178.000 177.584 0.714 0.000 1.156 148 A CA 0.355 52.768 52.037 0.626 0.000 0.701 148 A CB 0.001 19.299 19.000 0.497 0.000 0.816 148 A HN 0.617 nan 8.150 nan 0.000 0.458 149 F N -0.630 119.581 119.950 0.435 0.000 2.650 149 F HA 0.523 5.051 4.527 0.002 0.000 0.310 149 F C -1.925 174.079 175.800 0.339 0.000 1.112 149 F CA -1.740 56.432 58.000 0.288 0.000 0.986 149 F CB 1.392 40.481 39.000 0.148 0.000 1.285 149 F HN 0.156 nan 8.300 nan 0.000 0.440 150 F N 2.498 122.412 119.950 -0.060 0.000 2.641 150 F HA 0.633 5.161 4.527 0.002 0.000 0.308 150 F C -1.560 174.075 175.800 -0.276 0.000 1.105 150 F CA -0.933 56.999 58.000 -0.113 0.000 0.964 150 F CB 1.609 40.526 39.000 -0.139 0.000 1.294 150 F HN 0.598 nan 8.300 nan 0.000 0.442 151 Q N 2.161 121.924 119.800 -0.063 0.000 2.353 151 Q HA 0.631 4.972 4.340 0.002 0.000 0.268 151 Q C -2.069 173.858 176.000 -0.121 0.000 1.045 151 Q CA -0.642 55.104 55.803 -0.095 0.000 0.811 151 Q CB 1.962 30.709 28.738 0.015 0.000 1.305 151 Q HN 0.702 nan 8.270 nan 0.000 0.447 152 F N 2.218 122.235 119.950 0.112 0.000 2.440 152 F HA 0.554 5.082 4.527 0.002 0.000 0.328 152 F C -0.597 175.323 175.800 0.199 0.000 1.070 152 F CA -0.390 57.704 58.000 0.157 0.000 1.011 152 F CB 1.308 40.373 39.000 0.108 0.000 1.226 152 F HN 0.540 nan 8.300 nan 0.000 0.491 153 Y N 0.368 120.815 120.300 0.246 0.000 2.552 153 Y HA 0.687 5.238 4.550 0.002 0.000 0.337 153 Y C -2.036 173.938 175.900 0.123 0.000 1.094 153 Y CA -1.087 57.093 58.100 0.135 0.000 1.028 153 Y CB 1.677 40.187 38.460 0.083 0.000 1.321 153 Y HN 0.309 nan 8.280 nan 0.000 0.456 154 V N 4.574 124.254 119.914 -0.390 0.000 2.482 154 V HA 0.895 5.016 4.120 0.002 0.000 0.295 154 V C -0.856 174.963 176.094 -0.458 0.000 1.026 154 V CA -0.210 61.941 62.300 -0.249 0.000 0.856 154 V CB 1.159 32.893 31.823 -0.148 0.000 1.001 154 V HN 0.956 nan 8.190 nan 0.000 0.424 155 A N 2.918 125.597 122.820 -0.236 0.000 2.422 155 A HA 0.737 5.058 4.320 0.002 0.000 0.302 155 A C -0.114 177.448 177.584 -0.036 0.000 1.041 155 A CA -0.497 51.449 52.037 -0.152 0.000 0.708 155 A CB 0.960 19.975 19.000 0.026 0.000 1.257 155 A HN 0.876 nan 8.150 nan 0.000 0.414 156 D N 1.478 121.860 120.400 -0.030 0.000 2.701 156 D HA -0.203 4.438 4.640 0.002 0.000 0.235 156 D C 1.014 177.311 176.300 -0.005 0.000 1.155 156 D CA 2.338 56.334 54.000 -0.007 0.000 0.649 156 D CB -1.415 39.393 40.800 0.014 0.000 1.050 156 D HN 2.102 nan 8.370 nan 0.000 0.425 157 G N -0.063 108.725 108.800 -0.020 0.000 2.305 157 G HA2 -0.348 3.613 3.960 0.002 0.000 0.287 157 G HA3 -0.348 3.613 3.960 0.002 0.000 0.287 157 G C 0.032 174.933 174.900 0.001 0.000 1.036 157 G CA 0.875 45.967 45.100 -0.014 0.000 0.887 157 G HN 0.515 nan 8.290 nan 0.000 0.505 158 K N -0.937 119.469 120.400 0.010 0.000 2.482 158 K HA 0.578 4.899 4.320 0.002 0.000 0.251 158 K C -0.716 175.921 176.600 0.063 0.000 0.936 158 K CA -1.076 55.234 56.287 0.038 0.000 0.791 158 K CB 2.254 34.788 32.500 0.057 0.000 1.213 158 K HN 0.108 nan 8.250 nan 0.000 0.428 159 L N 1.946 123.219 121.223 0.082 0.000 2.275 159 L HA 0.411 4.752 4.340 0.002 0.000 0.288 159 L C -0.866 176.135 176.870 0.219 0.000 1.046 159 L CA 0.466 55.395 54.840 0.148 0.000 0.805 159 L CB 1.403 43.536 42.059 0.123 0.000 1.193 159 L HN 0.529 nan 8.230 nan 0.000 0.426 160 S N 3.409 119.288 115.700 0.298 0.000 2.600 160 S HA 0.687 5.159 4.470 0.002 0.000 0.300 160 S C -1.338 173.429 174.600 0.279 0.000 1.087 160 S CA -0.601 57.766 58.200 0.279 0.000 0.965 160 S CB 1.697 65.051 63.200 0.257 0.000 1.089 160 S HN 0.817 nan 8.310 nan 0.000 0.496 161 C N 1.852 121.267 119.300 0.191 0.000 2.698 161 C HA 0.686 5.147 4.460 0.002 0.000 0.309 161 C C -1.158 173.835 174.990 0.006 0.000 1.186 161 C CA -0.307 58.720 59.018 0.014 0.000 1.474 161 C CB 1.258 28.998 27.740 -0.001 0.000 2.020 161 C HN 0.954 nan 8.230 nan 0.000 0.474 162 Q N 3.682 123.437 119.800 -0.075 0.000 2.325 162 Q HA 0.657 4.998 4.340 0.002 0.000 0.270 162 Q C -1.592 174.370 176.000 -0.064 0.000 1.020 162 Q CA -0.595 55.126 55.803 -0.136 0.000 0.785 162 Q CB 1.702 30.373 28.738 -0.112 0.000 1.259 162 Q HN 0.784 nan 8.270 nan 0.000 0.452 163 L N 4.408 125.534 121.223 -0.162 0.000 2.309 163 L HA 0.465 4.807 4.340 0.002 0.000 0.282 163 L C -1.825 174.942 176.870 -0.172 0.000 1.036 163 L CA -0.417 54.361 54.840 -0.104 0.000 0.806 163 L CB 1.214 43.165 42.059 -0.180 0.000 1.220 163 L HN 0.672 nan 8.230 nan 0.000 0.429 164 Y N 4.073 124.301 120.300 -0.119 0.000 2.334 164 Y HA 0.460 5.011 4.550 0.002 0.000 0.336 164 Y C -0.509 175.298 175.900 -0.155 0.000 0.960 164 Y CA -0.275 57.691 58.100 -0.223 0.000 1.164 164 Y CB 1.026 39.395 38.460 -0.153 0.000 1.155 164 Y HN 0.720 nan 8.280 nan 0.000 0.478 165 Q N 6.336 125.679 119.800 -0.762 0.000 2.347 165 Q HA 0.270 4.612 4.340 0.002 0.000 0.262 165 Q C 0.680 176.351 176.000 -0.549 0.000 0.980 165 Q CA -0.696 54.885 55.803 -0.369 0.000 0.867 165 Q CB 0.965 29.608 28.738 -0.160 0.000 1.242 165 Q HN 0.973 nan 8.270 nan 0.000 0.453 166 R N 1.249 121.627 120.500 -0.204 0.000 2.148 166 R HA 0.114 4.455 4.340 0.002 0.000 0.223 166 R C 0.394 176.706 176.300 0.020 0.000 1.088 166 R CA 0.564 56.606 56.100 -0.097 0.000 0.985 166 R CB 0.310 30.628 30.300 0.031 0.000 0.880 166 R HN 0.261 nan 8.270 nan 0.000 0.451 167 S N -0.736 115.027 115.700 0.105 0.000 2.575 167 S HA 0.488 4.959 4.470 0.002 0.000 0.278 167 S C -1.731 172.988 174.600 0.197 0.000 1.139 167 S CA -0.810 57.516 58.200 0.211 0.000 0.954 167 S CB 1.882 65.250 63.200 0.279 0.000 1.054 167 S HN 0.351 nan 8.310 nan 0.000 0.483 168 C N 4.502 123.862 119.300 0.100 0.000 2.481 168 C HA 0.616 5.077 4.460 0.002 0.000 0.324 168 C C -1.151 173.602 174.990 -0.395 0.000 1.170 168 C CA -0.623 58.426 59.018 0.051 0.000 1.361 168 C CB 0.901 28.826 27.740 0.307 0.000 1.977 168 C HN 0.948 nan 8.230 nan 0.000 0.459 169 D N 4.311 124.622 120.400 -0.150 0.000 2.347 169 D HA 0.215 4.856 4.640 0.002 0.000 0.235 169 D C 0.921 177.269 176.300 0.079 0.000 1.149 169 D CA 0.016 53.989 54.000 -0.046 0.000 0.850 169 D CB 1.668 42.643 40.800 0.293 0.000 1.061 169 D HN 0.459 nan 8.370 nan 0.000 0.487 170 V N 4.644 124.598 119.914 0.068 0.000 2.548 170 V HA -0.137 3.984 4.120 0.002 0.000 0.249 170 V C 1.887 178.119 176.094 0.230 0.000 1.055 170 V CA 0.934 63.297 62.300 0.104 0.000 1.065 170 V CB -0.651 31.172 31.823 -0.001 0.000 0.681 170 V HN 0.522 nan 8.190 nan 0.000 0.462 171 F N -0.105 119.953 119.950 0.180 0.000 2.118 171 F HA 0.010 4.538 4.527 0.002 0.000 0.293 171 F C 1.947 177.805 175.800 0.098 0.000 1.102 171 F CA 1.625 59.707 58.000 0.136 0.000 1.247 171 F CB 0.078 39.077 39.000 -0.001 0.000 1.017 171 F HN -0.035 nan 8.300 nan 0.000 0.475 172 L N -1.059 120.341 121.223 0.295 0.000 2.121 172 L HA 0.088 4.429 4.340 0.002 0.000 0.200 172 L C 2.695 179.621 176.870 0.092 0.000 1.077 172 L CA 1.172 56.111 54.840 0.167 0.000 0.766 172 L CB -1.451 40.724 42.059 0.192 0.000 0.931 172 L HN 0.236 nan 8.230 nan 0.000 0.452 173 G N 0.012 108.881 108.800 0.116 0.000 2.394 173 G HA2 -0.231 3.731 3.960 0.002 0.000 0.215 173 G HA3 -0.231 3.731 3.960 0.002 0.000 0.215 173 G C 1.539 176.513 174.900 0.124 0.000 1.165 173 G CA 0.398 45.554 45.100 0.095 0.000 0.784 173 G HN 0.130 nan 8.290 nan 0.000 0.535 174 L N 1.701 122.977 121.223 0.089 0.000 2.046 174 L HA 0.071 4.412 4.340 0.002 0.000 0.208 174 L C -0.119 176.680 176.870 -0.118 0.000 1.077 174 L CA 1.686 56.528 54.840 0.003 0.000 0.747 174 L CB -0.965 41.078 42.059 -0.027 0.000 0.896 174 L HN 0.102 nan 8.230 nan 0.000 0.432 175 P HA -0.150 nan 4.420 nan 0.000 0.222 175 P C 1.427 178.605 177.300 -0.202 0.000 1.147 175 P CA 1.272 64.161 63.100 -0.352 0.000 0.790 175 P CB -0.075 31.369 31.700 -0.427 0.000 0.780 176 F N 0.130 119.969 119.950 -0.185 0.000 2.128 176 F HA -0.087 4.441 4.527 0.002 0.000 0.295 176 F C 1.939 177.666 175.800 -0.121 0.000 1.100 176 F CA 1.637 59.562 58.000 -0.126 0.000 1.260 176 F CB -0.877 38.092 39.000 -0.053 0.000 1.009 176 F HN -0.121 nan 8.300 nan 0.000 0.476 177 N N 0.143 118.934 118.700 0.153 0.000 2.166 177 N HA -0.157 4.584 4.740 0.002 0.000 0.186 177 N C 1.890 177.414 175.510 0.022 0.000 1.019 177 N CA 1.427 54.552 53.050 0.124 0.000 0.856 177 N CB -0.139 38.477 38.487 0.215 0.000 0.993 177 N HN 0.209 nan 8.380 nan 0.000 0.426 178 I N 0.949 121.427 120.570 -0.154 0.000 2.202 178 I HA -0.212 3.959 4.170 0.002 0.000 0.242 178 I C 2.456 178.239 176.117 -0.557 0.000 1.091 178 I CA 0.797 61.875 61.300 -0.369 0.000 1.368 178 I CB -0.391 37.288 38.000 -0.536 0.000 1.058 178 I HN 0.160 nan 8.210 nan 0.000 0.410 179 A N 0.222 122.734 122.820 -0.513 0.000 1.933 179 A HA -0.173 4.148 4.320 0.002 0.000 0.218 179 A C 2.486 179.845 177.584 -0.375 0.000 1.175 179 A CA 2.068 53.771 52.037 -0.557 0.000 0.628 179 A CB -0.630 18.076 19.000 -0.490 0.000 0.814 179 A HN 0.392 nan 8.150 nan 0.000 0.444 180 S N -1.281 114.226 115.700 -0.321 0.000 2.356 180 S HA -0.150 4.321 4.470 0.002 0.000 0.223 180 S C 1.817 176.156 174.600 -0.434 0.000 1.032 180 S CA 1.620 59.627 58.200 -0.321 0.000 1.005 180 S CB -0.570 62.470 63.200 -0.267 0.000 0.867 180 S HN 0.686 nan 8.310 nan 0.000 0.449 181 Y N 1.567 121.598 120.300 -0.448 0.000 2.314 181 Y HA 0.060 4.611 4.550 0.002 0.000 0.293 181 Y C 2.599 178.165 175.900 -0.557 0.000 1.129 181 Y CA 0.501 58.264 58.100 -0.563 0.000 1.201 181 Y CB -0.606 37.361 38.460 -0.822 0.000 0.999 181 Y HN 0.259 nan 8.280 nan 0.000 0.541 182 A N 0.088 122.594 122.820 -0.524 0.000 1.940 182 A HA -0.184 4.137 4.320 0.002 0.000 0.219 182 A C 2.255 179.933 177.584 0.156 0.000 1.176 182 A CA 1.439 53.350 52.037 -0.210 0.000 0.631 182 A CB -1.023 17.735 19.000 -0.404 0.000 0.814 182 A HN 0.494 nan 8.150 nan 0.000 0.446 183 L N -1.304 119.959 121.223 0.068 0.000 1.989 183 L HA -0.202 4.140 4.340 0.002 0.000 0.211 183 L C 2.576 179.425 176.870 -0.036 0.000 1.071 183 L CA 1.608 56.442 54.840 -0.011 0.000 0.749 183 L CB -0.384 41.539 42.059 -0.227 0.000 0.890 183 L HN 0.471 nan 8.230 nan 0.000 0.431 184 L N -0.613 120.556 121.223 -0.091 0.000 2.042 184 L HA -0.212 4.129 4.340 0.002 0.000 0.210 184 L C 2.373 179.307 176.870 0.106 0.000 1.076 184 L CA 1.675 56.501 54.840 -0.024 0.000 0.749 184 L CB -0.509 41.511 42.059 -0.066 0.000 0.893 184 L HN -0.012 nan 8.230 nan 0.000 0.432 185 V N -0.569 119.445 119.914 0.166 0.000 2.287 185 V HA -0.357 3.764 4.120 0.002 0.000 0.248 185 V C 2.553 178.710 176.094 0.105 0.000 1.053 185 V CA 2.066 64.497 62.300 0.219 0.000 1.027 185 V CB -0.971 30.968 31.823 0.192 0.000 0.646 185 V HN 0.568 nan 8.190 nan 0.000 0.447 186 H N -1.039 118.071 119.070 0.066 0.000 2.387 186 H HA -0.104 4.453 4.556 0.002 0.000 0.299 186 H C 2.381 177.715 175.328 0.011 0.000 1.090 186 H CA 2.004 58.079 56.048 0.046 0.000 1.332 186 H CB -0.038 29.745 29.762 0.035 0.000 1.386 186 H HN 0.381 nan 8.280 nan 0.000 0.516 187 M N -0.453 119.185 119.600 0.063 0.000 2.099 187 M HA -0.166 4.315 4.480 0.002 0.000 0.262 187 M C 2.461 178.757 176.300 -0.005 0.000 1.067 187 M CA 1.235 56.488 55.300 -0.078 0.000 1.124 187 M CB -0.019 32.401 32.600 -0.299 0.000 1.353 187 M HN 0.138 nan 8.290 nan 0.000 0.410 188 M N -0.025 119.563 119.600 -0.020 0.000 2.067 188 M HA -0.147 4.334 4.480 0.002 0.000 0.260 188 M C 2.547 178.820 176.300 -0.045 0.000 1.069 188 M CA 2.030 57.286 55.300 -0.074 0.000 1.117 188 M CB -1.434 31.070 32.600 -0.161 0.000 1.334 188 M HN 0.365 nan 8.290 nan 0.000 0.407 189 A N -0.416 122.397 122.820 -0.011 0.000 1.908 189 A HA -0.239 4.082 4.320 0.002 0.000 0.218 189 A C 2.162 179.755 177.584 0.015 0.000 1.181 189 A CA 1.875 53.910 52.037 -0.004 0.000 0.627 189 A CB -0.890 18.106 19.000 -0.007 0.000 0.818 189 A HN 0.614 nan 8.150 nan 0.000 0.445 190 Q N -1.216 118.614 119.800 0.049 0.000 2.050 190 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 190 Q C 2.297 178.330 176.000 0.054 0.000 0.980 190 Q CA 1.644 57.489 55.803 0.071 0.000 0.840 190 Q CB -0.162 28.658 28.738 0.137 0.000 0.898 190 Q HN 0.655 nan 8.270 nan 0.000 0.424 191 Q N -0.659 119.177 119.800 0.060 0.000 2.124 191 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 191 Q C 1.836 177.831 176.000 -0.008 0.000 0.977 191 Q CA 1.066 56.886 55.803 0.027 0.000 0.850 191 Q CB -0.249 28.499 28.738 0.015 0.000 0.901 191 Q HN 0.430 nan 8.270 nan 0.000 0.429 192 C N 1.292 120.579 119.300 -0.022 0.000 2.614 192 C HA 0.113 4.574 4.460 0.002 0.000 0.299 192 C C -0.041 174.936 174.990 -0.022 0.000 1.293 192 C CA -0.792 58.206 59.018 -0.033 0.000 1.713 192 C CB -1.014 26.692 27.740 -0.057 0.000 1.890 192 C HN 0.464 nan 8.230 nan 0.000 0.602 193 D N 1.314 121.709 120.400 -0.009 0.000 2.697 193 D HA -0.162 4.479 4.640 0.002 0.000 0.235 193 D C -0.277 176.019 176.300 -0.007 0.000 1.167 193 D CA 0.825 54.822 54.000 -0.005 0.000 0.656 193 D CB -0.703 40.092 40.800 -0.008 0.000 1.025 193 D HN 0.510 nan 8.370 nan 0.000 0.419 194 L N 0.103 121.322 121.223 -0.006 0.000 2.319 194 L HA 0.359 4.700 4.340 0.002 0.000 0.267 194 L C 0.937 177.807 176.870 0.000 0.000 1.011 194 L CA -0.949 53.888 54.840 -0.006 0.000 0.818 194 L CB 1.765 43.818 42.059 -0.010 0.000 1.316 194 L HN -0.180 nan 8.230 nan 0.000 0.432 195 E N 0.867 121.069 120.200 0.003 0.000 2.280 195 E HA 0.321 4.673 4.350 0.002 0.000 0.264 195 E C -0.776 175.821 176.600 -0.005 0.000 1.064 195 E CA -0.523 55.878 56.400 0.003 0.000 0.900 195 E CB 2.010 31.718 29.700 0.013 0.000 1.123 195 E HN 0.312 nan 8.360 nan 0.000 0.418 196 V N -0.753 119.140 119.914 -0.035 0.000 2.546 196 V HA 0.654 4.775 4.120 0.002 0.000 0.284 196 V C 0.699 176.804 176.094 0.018 0.000 1.050 196 V CA -0.156 62.110 62.300 -0.058 0.000 0.981 196 V CB 0.909 32.587 31.823 -0.241 0.000 0.990 196 V HN 0.685 nan 8.190 nan 0.000 0.474 197 G N 3.017 111.856 108.800 0.066 0.000 3.365 197 G HA2 0.356 4.317 3.960 0.002 0.000 0.185 197 G HA3 0.356 4.317 3.960 0.002 0.000 0.185 197 G C -0.595 174.379 174.900 0.123 0.000 1.565 197 G CA -0.366 44.795 45.100 0.102 0.000 0.984 197 G HN 0.707 nan 8.290 nan 0.000 0.604 198 D N -0.328 120.162 120.400 0.149 0.000 2.185 198 D HA 0.436 5.077 4.640 0.002 0.000 0.247 198 D C -1.401 175.044 176.300 0.242 0.000 1.027 198 D CA -0.251 53.850 54.000 0.168 0.000 0.861 198 D CB 2.406 43.266 40.800 0.101 0.000 1.202 198 D HN 0.054 nan 8.370 nan 0.000 0.453 199 F N 2.049 122.092 119.950 0.155 0.000 2.415 199 F HA 0.414 4.942 4.527 0.002 0.000 0.348 199 F C -1.010 174.934 175.800 0.241 0.000 1.119 199 F CA -0.657 57.442 58.000 0.165 0.000 1.069 199 F CB 1.008 40.097 39.000 0.149 0.000 1.124 199 F HN -0.012 nan 8.300 nan 0.000 0.472 200 V N 6.856 126.424 119.914 -0.576 0.000 2.409 200 V HA 0.205 4.327 4.120 0.002 0.000 0.291 200 V C -1.242 174.422 176.094 -0.716 0.000 1.020 200 V CA -0.815 61.219 62.300 -0.444 0.000 0.848 200 V CB 1.313 32.983 31.823 -0.254 0.000 0.990 200 V HN 0.852 nan 8.190 nan 0.000 0.430 201 W N 4.332 125.258 121.300 -0.624 0.000 2.478 201 W HA 0.682 5.343 4.660 0.002 0.000 0.318 201 W C -0.234 176.139 176.519 -0.243 0.000 1.062 201 W CA -0.097 56.994 57.345 -0.424 0.000 1.210 201 W CB 1.775 31.175 29.460 -0.099 0.000 1.325 201 W HN 0.525 nan 8.180 nan 0.000 0.496 202 T N 4.877 118.911 114.554 -0.867 0.000 2.824 202 T HA 0.618 4.969 4.350 0.002 0.000 0.282 202 T C -0.108 173.731 174.700 -1.435 0.000 0.993 202 T CA -0.485 61.129 62.100 -0.810 0.000 0.967 202 T CB 1.344 69.964 68.868 -0.413 0.000 0.960 202 T HN 0.600 nan 8.240 nan 0.000 0.441 203 G N 0.893 108.939 108.800 -1.258 0.000 2.453 203 G HA2 0.617 4.578 3.960 0.002 0.000 0.323 203 G HA3 0.617 4.578 3.960 0.002 0.000 0.323 203 G C 0.550 175.044 174.900 -0.678 0.000 1.198 203 G CA -0.546 43.920 45.100 -1.057 0.000 0.959 203 G HN 0.795 nan 8.290 nan 0.000 0.482 204 G N -0.367 108.075 108.800 -0.598 0.000 2.672 204 G HA2 0.113 4.074 3.960 0.002 0.000 0.200 204 G HA3 0.113 4.074 3.960 0.002 0.000 0.200 204 G C 0.052 174.952 174.900 -0.001 0.000 1.819 204 G CA 0.072 44.959 45.100 -0.354 0.000 0.902 204 G HN 0.560 nan 8.290 nan 0.000 0.512 205 D N 1.570 122.116 120.400 0.244 0.000 2.359 205 D HA 0.255 4.896 4.640 0.002 0.000 0.250 205 D C -0.498 175.972 176.300 0.284 0.000 1.264 205 D CA 0.204 54.400 54.000 0.326 0.000 0.911 205 D CB 0.174 41.147 40.800 0.289 0.000 1.056 205 D HN 0.001 nan 8.370 nan 0.000 0.499 206 T N 5.385 120.075 114.554 0.226 0.000 2.758 206 T HA 0.347 4.698 4.350 0.002 0.000 0.285 206 T C -0.076 174.716 174.700 0.154 0.000 0.981 206 T CA -0.739 61.461 62.100 0.167 0.000 0.965 206 T CB 1.019 70.004 68.868 0.196 0.000 0.927 206 T HN 0.435 nan 8.240 nan 0.000 0.448 207 H N 1.580 120.678 119.070 0.047 0.000 3.016 207 H HA 0.607 5.164 4.556 0.002 0.000 0.362 207 H C -1.780 173.535 175.328 -0.021 0.000 1.233 207 H CA -1.292 54.736 56.048 -0.034 0.000 1.124 207 H CB 1.122 30.800 29.762 -0.140 0.000 1.850 207 H HN 0.369 nan 8.280 nan 0.000 0.549 208 L N 2.199 123.486 121.223 0.106 0.000 2.322 208 L HA 0.310 4.652 4.340 0.002 0.000 0.281 208 L C -0.711 176.196 176.870 0.061 0.000 1.014 208 L CA -0.964 53.954 54.840 0.130 0.000 0.815 208 L CB 1.230 43.347 42.059 0.097 0.000 1.247 208 L HN 0.491 nan 8.230 nan 0.000 0.421 209 Y N 1.212 121.551 120.300 0.065 0.000 2.326 209 Y HA 0.004 4.556 4.550 0.002 0.000 0.333 209 Y C 1.662 177.490 175.900 -0.120 0.000 1.240 209 Y CA 0.397 58.428 58.100 -0.115 0.000 1.365 209 Y CB 1.408 39.609 38.460 -0.432 0.000 1.289 209 Y HN 0.624 nan 8.280 nan 0.000 0.548 210 S N 1.060 116.811 115.700 0.085 0.000 2.383 210 S HA -0.195 4.276 4.470 0.002 0.000 0.229 210 S C 1.320 175.943 174.600 0.038 0.000 1.030 210 S CA 1.501 59.731 58.200 0.051 0.000 1.002 210 S CB -0.359 62.868 63.200 0.045 0.000 0.829 210 S HN 0.779 nan 8.310 nan 0.000 0.467 211 N N 0.745 119.447 118.700 0.003 0.000 2.413 211 N HA -0.032 4.710 4.740 0.002 0.000 0.207 211 N C 0.159 175.735 175.510 0.111 0.000 1.206 211 N CA 0.363 53.424 53.050 0.018 0.000 0.832 211 N CB -0.740 37.743 38.487 -0.007 0.000 1.037 211 N HN 0.576 nan 8.380 nan 0.000 0.467 212 H N -1.118 117.937 119.070 -0.026 0.000 2.923 212 H HA 0.292 4.849 4.556 0.002 0.000 0.268 212 H C 0.953 176.192 175.328 -0.149 0.000 1.148 212 H CA -0.506 55.440 56.048 -0.170 0.000 1.146 212 H CB 0.627 30.316 29.762 -0.122 0.000 1.607 212 H HN 0.019 nan 8.280 nan 0.000 0.566 213 M N 0.535 120.172 119.600 0.061 0.000 2.229 213 M HA -0.098 4.383 4.480 0.002 0.000 0.264 213 M C 1.025 177.394 176.300 0.114 0.000 1.063 213 M CA 1.209 56.553 55.300 0.074 0.000 1.114 213 M CB -0.281 32.395 32.600 0.126 0.000 1.387 213 M HN 0.287 nan 8.290 nan 0.000 0.420 214 D N -0.126 120.315 120.400 0.069 0.000 2.137 214 D HA -0.090 4.552 4.640 0.002 0.000 0.202 214 D C 2.085 178.403 176.300 0.030 0.000 0.970 214 D CA 0.941 54.993 54.000 0.087 0.000 0.837 214 D CB -0.120 40.704 40.800 0.040 0.000 0.981 214 D HN 0.293 nan 8.370 nan 0.000 0.475 215 Q N -0.047 119.685 119.800 -0.113 0.000 2.124 215 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 215 Q C 2.117 178.135 176.000 0.030 0.000 0.977 215 Q CA 1.416 57.110 55.803 -0.182 0.000 0.850 215 Q CB -0.514 27.795 28.738 -0.715 0.000 0.901 215 Q HN 0.176 nan 8.270 nan 0.000 0.429 216 T N -0.485 114.051 114.554 -0.030 0.000 2.777 216 T HA -0.137 4.214 4.350 0.002 0.000 0.266 216 T C 1.240 175.912 174.700 -0.045 0.000 1.040 216 T CA 1.598 63.750 62.100 0.087 0.000 1.141 216 T CB -0.313 68.526 68.868 -0.049 0.000 0.868 216 T HN 0.435 nan 8.240 nan 0.000 0.444 217 H N 0.148 119.255 119.070 0.062 0.000 2.462 217 H HA 0.205 4.762 4.556 0.002 0.000 0.292 217 H C 2.208 177.559 175.328 0.038 0.000 1.049 217 H CA 0.555 56.625 56.048 0.038 0.000 1.334 217 H CB -0.040 29.735 29.762 0.021 0.000 1.404 217 H HN 0.130 nan 8.280 nan 0.000 0.544 218 L N 0.452 121.762 121.223 0.146 0.000 1.994 218 L HA -0.243 4.098 4.340 0.002 0.000 0.208 218 L C 2.373 179.290 176.870 0.079 0.000 1.071 218 L CA 1.608 56.509 54.840 0.102 0.000 0.745 218 L CB -0.357 41.760 42.059 0.097 0.000 0.892 218 L HN 0.389 nan 8.230 nan 0.000 0.431 219 Q N -0.142 119.727 119.800 0.115 0.000 2.030 219 Q HA -0.261 4.080 4.340 0.002 0.000 0.204 219 Q C 2.334 178.341 176.000 0.011 0.000 0.986 219 Q CA 1.810 57.659 55.803 0.077 0.000 0.843 219 Q CB -0.162 28.678 28.738 0.170 0.000 0.904 219 Q HN 0.518 nan 8.270 nan 0.000 0.420 220 L N 0.600 121.836 121.223 0.021 0.000 2.261 220 L HA -0.174 4.167 4.340 0.002 0.000 0.216 220 L C 2.369 179.242 176.870 0.004 0.000 1.114 220 L CA 1.244 56.085 54.840 0.001 0.000 0.777 220 L CB -0.385 41.678 42.059 0.008 0.000 0.910 220 L HN 0.331 nan 8.230 nan 0.000 0.440 221 S N -1.102 114.606 115.700 0.013 0.000 2.607 221 S HA 0.031 4.503 4.470 0.002 0.000 0.224 221 S C 0.892 175.471 174.600 -0.036 0.000 0.969 221 S CA -0.223 57.981 58.200 0.005 0.000 0.927 221 S CB -0.059 63.156 63.200 0.025 0.000 0.772 221 S HN 0.311 nan 8.310 nan 0.000 0.533 222 R N 0.957 121.396 120.500 -0.103 0.000 2.540 222 R HA 0.509 4.850 4.340 0.002 0.000 0.287 222 R C -0.736 175.468 176.300 -0.159 0.000 0.980 222 R CA -0.665 55.293 56.100 -0.238 0.000 0.966 222 R CB 0.736 30.700 30.300 -0.559 0.000 1.106 222 R HN 0.162 nan 8.270 nan 0.000 0.480 223 E N 2.785 122.941 120.200 -0.074 0.000 2.289 223 E HA 0.195 4.546 4.350 0.002 0.000 0.278 223 E C -2.343 174.320 176.600 0.105 0.000 1.032 223 E CA -2.089 54.336 56.400 0.041 0.000 0.854 223 E CB 0.871 30.629 29.700 0.097 0.000 1.046 223 E HN 0.173 nan 8.360 nan 0.000 0.409 224 P HA 0.111 nan 4.420 nan 0.000 0.269 224 P C -0.715 176.669 177.300 0.139 0.000 1.209 224 P CA 0.114 63.288 63.100 0.124 0.000 0.776 224 P CB 0.647 32.401 31.700 0.091 0.000 0.876 225 R N 2.852 123.436 120.500 0.141 0.000 2.691 225 R HA 0.503 4.844 4.340 0.002 0.000 0.259 225 R C -2.162 174.185 176.300 0.079 0.000 1.048 225 R CA -1.911 54.240 56.100 0.084 0.000 1.086 225 R CB -0.172 30.145 30.300 0.029 0.000 1.166 225 R HN 0.354 nan 8.270 nan 0.000 0.526 226 P HA 0.036 nan 4.420 nan 0.000 0.268 226 P C -0.398 176.955 177.300 0.088 0.000 1.204 226 P CA -0.008 63.132 63.100 0.068 0.000 0.768 226 P CB 0.409 32.141 31.700 0.053 0.000 0.842 227 L N 5.099 126.373 121.223 0.085 0.000 2.529 227 L HA 0.083 4.425 4.340 0.002 0.000 0.287 227 L C -1.388 175.540 176.870 0.097 0.000 1.241 227 L CA -1.261 53.629 54.840 0.085 0.000 0.857 227 L CB -0.303 41.794 42.059 0.062 0.000 1.113 227 L HN 0.326 nan 8.230 nan 0.000 0.504 228 P HA 0.163 nan 4.420 nan 0.000 0.277 228 P C -1.422 175.924 177.300 0.076 0.000 1.276 228 P CA -0.455 62.697 63.100 0.088 0.000 0.788 228 P CB 0.720 32.424 31.700 0.007 0.000 1.114 229 K N 0.506 120.918 120.400 0.021 0.000 2.345 229 K HA 0.458 4.780 4.320 0.002 0.000 0.255 229 K C -0.630 175.886 176.600 -0.141 0.000 0.934 229 K CA -1.060 55.221 56.287 -0.010 0.000 0.801 229 K CB 1.185 33.685 32.500 0.000 0.000 1.137 229 K HN 0.328 nan 8.250 nan 0.000 0.424 230 L N 3.859 124.931 121.223 -0.253 0.000 2.276 230 L HA 0.434 4.775 4.340 0.002 0.000 0.286 230 L C -0.885 175.837 176.870 -0.246 0.000 1.061 230 L CA -0.365 54.200 54.840 -0.459 0.000 0.807 230 L CB 0.402 41.908 42.059 -0.923 0.000 1.177 230 L HN 0.456 nan 8.230 nan 0.000 0.429 231 I N 7.024 127.480 120.570 -0.189 0.000 2.389 231 I HA 0.360 4.531 4.170 0.002 0.000 0.288 231 I C -0.126 175.915 176.117 -0.127 0.000 0.999 231 I CA -0.398 60.832 61.300 -0.116 0.000 1.129 231 I CB 1.353 39.299 38.000 -0.090 0.000 1.288 231 I HN 0.541 nan 8.210 nan 0.000 0.444 232 I N 6.222 126.723 120.570 -0.114 0.000 2.359 232 I HA 0.292 4.463 4.170 0.002 0.000 0.294 232 I C 1.142 177.170 176.117 -0.149 0.000 0.987 232 I CA -0.433 60.757 61.300 -0.185 0.000 1.225 232 I CB 1.573 39.498 38.000 -0.124 0.000 1.366 232 I HN 0.489 nan 8.210 nan 0.000 0.466 233 K N 5.233 125.518 120.400 -0.191 0.000 2.358 233 K HA 0.254 4.575 4.320 0.002 0.000 0.197 233 K C 0.389 176.910 176.600 -0.133 0.000 1.025 233 K CA 0.001 56.206 56.287 -0.136 0.000 1.104 233 K CB 0.741 33.163 32.500 -0.130 0.000 0.855 233 K HN 0.491 nan 8.250 nan 0.000 0.531 234 R N 1.135 121.537 120.500 -0.163 0.000 2.680 234 R HA 0.195 4.536 4.340 0.002 0.000 0.269 234 R C -1.754 174.441 176.300 -0.175 0.000 1.026 234 R CA -0.673 55.329 56.100 -0.164 0.000 0.889 234 R CB 1.635 31.816 30.300 -0.199 0.000 1.241 234 R HN -0.169 nan 8.270 nan 0.000 0.463 235 K N 3.899 124.203 120.400 -0.160 0.000 2.419 235 K HA 0.376 4.697 4.320 0.002 0.000 0.244 235 K C -2.344 174.111 176.600 -0.241 0.000 1.045 235 K CA -1.726 54.464 56.287 -0.163 0.000 1.004 235 K CB 1.072 33.523 32.500 -0.082 0.000 1.376 235 K HN 0.315 nan 8.250 nan 0.000 0.460 236 P HA -0.094 nan 4.420 nan 0.000 0.269 236 P C 0.341 177.511 177.300 -0.217 0.000 1.217 236 P CA -0.117 62.748 63.100 -0.393 0.000 0.783 236 P CB 0.720 31.988 31.700 -0.720 0.000 0.898 237 E N 0.976 121.101 120.200 -0.126 0.000 2.204 237 E HA -0.084 4.268 4.350 0.002 0.000 0.194 237 E C 0.071 176.651 176.600 -0.034 0.000 0.989 237 E CA 0.980 57.344 56.400 -0.060 0.000 0.824 237 E CB 0.044 29.727 29.700 -0.027 0.000 0.756 237 E HN 0.432 nan 8.360 nan 0.000 0.477 238 S N -1.075 114.606 115.700 -0.032 0.000 2.618 238 S HA 0.374 4.845 4.470 0.002 0.000 0.277 238 S C 0.661 175.245 174.600 -0.027 0.000 1.138 238 S CA -0.690 57.512 58.200 0.004 0.000 0.844 238 S CB 0.757 64.037 63.200 0.134 0.000 1.127 238 S HN 0.115 nan 8.310 nan 0.000 0.474 239 I N 0.100 120.596 120.570 -0.123 0.000 2.916 239 I HA 0.024 4.195 4.170 0.002 0.000 0.267 239 I C 0.289 176.354 176.117 -0.086 0.000 1.263 239 I CA 0.942 62.210 61.300 -0.054 0.000 1.471 239 I CB -0.190 37.639 38.000 -0.285 0.000 1.089 239 I HN 0.664 nan 8.210 nan 0.000 0.468 240 F N -0.222 119.849 119.950 0.202 0.000 2.765 240 F HA 0.087 4.616 4.527 0.002 0.000 0.302 240 F C 1.152 177.050 175.800 0.162 0.000 1.111 240 F CA 0.164 58.272 58.000 0.179 0.000 1.359 240 F CB -0.263 38.810 39.000 0.121 0.000 1.097 240 F HN 0.037 nan 8.300 nan 0.000 0.577 241 D N -1.862 118.676 120.400 0.230 0.000 2.402 241 D HA 0.057 4.698 4.640 0.002 0.000 0.216 241 D C -0.211 176.116 176.300 0.045 0.000 1.128 241 D CA 0.124 54.187 54.000 0.106 0.000 0.833 241 D CB 0.104 40.902 40.800 -0.004 0.000 0.971 241 D HN 0.068 nan 8.370 nan 0.000 0.503 242 Y N 0.895 121.265 120.300 0.118 0.000 2.301 242 Y HA 0.412 4.963 4.550 0.002 0.000 0.328 242 Y C 1.010 177.015 175.900 0.174 0.000 1.242 242 Y CA -0.207 57.960 58.100 0.113 0.000 1.323 242 Y CB 0.781 39.366 38.460 0.209 0.000 1.266 242 Y HN -0.348 nan 8.280 nan 0.000 0.527 243 R N 1.502 122.178 120.500 0.294 0.000 2.778 243 R HA 0.200 4.541 4.340 0.002 0.000 0.277 243 R C 0.509 177.031 176.300 0.369 0.000 0.977 243 R CA -0.825 55.450 56.100 0.290 0.000 0.950 243 R CB 1.027 31.433 30.300 0.177 0.000 1.165 243 R HN 0.739 nan 8.270 nan 0.000 0.474 244 F N 2.120 122.201 119.950 0.218 0.000 2.087 244 F HA -0.249 4.280 4.527 0.002 0.000 0.299 244 F C 1.372 177.301 175.800 0.215 0.000 1.100 244 F CA 2.029 60.125 58.000 0.159 0.000 1.226 244 F CB 0.258 39.291 39.000 0.054 0.000 0.983 244 F HN 0.595 nan 8.300 nan 0.000 0.479 245 E N 0.017 120.355 120.200 0.230 0.000 2.472 245 E HA -0.130 4.221 4.350 0.002 0.000 0.200 245 E C 1.343 177.904 176.600 -0.065 0.000 1.046 245 E CA 0.925 57.376 56.400 0.085 0.000 0.871 245 E CB -0.485 29.295 29.700 0.132 0.000 0.806 245 E HN 0.463 nan 8.360 nan 0.000 0.533 246 D N -0.558 119.742 120.400 -0.167 0.000 2.349 246 D HA -0.001 4.640 4.640 0.002 0.000 0.224 246 D C -0.386 175.546 176.300 -0.613 0.000 1.029 246 D CA 0.424 54.180 54.000 -0.407 0.000 0.879 246 D CB 0.105 40.595 40.800 -0.516 0.000 0.906 246 D HN 0.134 nan 8.370 nan 0.000 0.528 247 F N 0.664 120.491 119.950 -0.204 0.000 2.508 247 F HA 0.405 4.933 4.527 0.002 0.000 0.325 247 F C 0.574 176.192 175.800 -0.304 0.000 1.090 247 F CA -0.854 56.975 58.000 -0.286 0.000 0.945 247 F CB 2.056 40.815 39.000 -0.402 0.000 1.156 247 F HN -0.399 nan 8.300 nan 0.000 0.463 248 E N 2.331 122.468 120.200 -0.106 0.000 2.292 248 E HA 0.502 4.854 4.350 0.002 0.000 0.272 248 E C -1.613 174.883 176.600 -0.174 0.000 0.881 248 E CA -0.863 55.459 56.400 -0.130 0.000 0.754 248 E CB 2.802 32.444 29.700 -0.097 0.000 1.201 248 E HN 0.450 nan 8.360 nan 0.000 0.425 249 I N 3.134 123.603 120.570 -0.168 0.000 2.354 249 I HA 0.163 4.335 4.170 0.002 0.000 0.292 249 I C -0.199 175.875 176.117 -0.072 0.000 0.989 249 I CA -0.246 60.944 61.300 -0.183 0.000 1.188 249 I CB 1.356 39.222 38.000 -0.224 0.000 1.342 249 I HN 0.281 nan 8.210 nan 0.000 0.457 250 E N 4.255 124.423 120.200 -0.054 0.000 2.191 250 E HA 0.483 4.834 4.350 0.002 0.000 0.274 250 E C 0.386 177.010 176.600 0.039 0.000 0.948 250 E CA -0.254 56.142 56.400 -0.006 0.000 0.802 250 E CB 1.731 31.420 29.700 -0.018 0.000 1.137 250 E HN 0.786 nan 8.360 nan 0.000 0.397 251 G N 2.825 111.658 108.800 0.055 0.000 2.295 251 G HA2 -0.310 3.651 3.960 0.002 0.000 0.287 251 G HA3 -0.310 3.651 3.960 0.002 0.000 0.287 251 G C -0.518 174.464 174.900 0.137 0.000 1.055 251 G CA 0.518 45.659 45.100 0.068 0.000 0.922 251 G HN 0.399 nan 8.290 nan 0.000 0.503 252 Y N 0.841 121.127 120.300 -0.023 0.000 2.369 252 Y HA 0.561 5.112 4.550 0.002 0.000 0.337 252 Y C -0.361 175.518 175.900 -0.035 0.000 0.961 252 Y CA -2.198 55.886 58.100 -0.027 0.000 1.186 252 Y CB 1.573 40.014 38.460 -0.031 0.000 1.139 252 Y HN 0.178 nan 8.280 nan 0.000 0.494 253 D N 9.206 129.442 120.400 -0.274 0.000 2.438 253 D HA 0.373 5.014 4.640 0.002 0.000 0.257 253 D C -2.994 173.048 176.300 -0.430 0.000 1.148 253 D CA -1.946 51.853 54.000 -0.335 0.000 0.902 253 D CB 1.246 41.946 40.800 -0.167 0.000 1.062 253 D HN 0.249 nan 8.370 nan 0.000 0.518 254 P HA 0.231 nan 4.420 nan 0.000 0.281 254 P C -0.163 176.988 177.300 -0.248 0.000 1.264 254 P CA -0.504 62.361 63.100 -0.391 0.000 0.824 254 P CB 1.168 32.582 31.700 -0.477 0.000 1.092 255 H N 0.338 119.341 119.070 -0.112 0.000 2.745 255 H HA 0.134 4.691 4.556 0.002 0.000 0.373 255 H C -1.629 173.663 175.328 -0.060 0.000 1.226 255 H CA -0.708 55.303 56.048 -0.061 0.000 1.435 255 H CB -0.243 29.505 29.762 -0.022 0.000 1.461 255 H HN 0.364 nan 8.280 nan 0.000 0.616 256 P HA -0.030 nan 4.420 nan 0.000 0.269 256 P C 0.352 177.690 177.300 0.063 0.000 1.217 256 P CA -0.203 62.927 63.100 0.050 0.000 0.783 256 P CB 0.371 32.104 31.700 0.055 0.000 0.898 257 G N 1.042 109.876 108.800 0.057 0.000 2.594 257 G HA2 0.424 4.385 3.960 0.002 0.000 0.243 257 G HA3 0.424 4.385 3.960 0.002 0.000 0.243 257 G C -0.381 174.582 174.900 0.105 0.000 1.229 257 G CA -0.556 44.590 45.100 0.077 0.000 0.843 257 G HN 0.441 nan 8.290 nan 0.000 0.578 258 I N 0.657 121.315 120.570 0.147 0.000 2.468 258 I HA 0.298 4.469 4.170 0.002 0.000 0.285 258 I C 0.065 176.316 176.117 0.223 0.000 1.039 258 I CA -0.703 60.716 61.300 0.199 0.000 1.074 258 I CB 2.112 40.314 38.000 0.336 0.000 1.228 258 I HN 0.347 nan 8.210 nan 0.000 0.436 259 K N 4.865 125.343 120.400 0.131 0.000 2.118 259 K HA 0.861 5.182 4.320 0.002 0.000 0.267 259 K C -0.937 175.683 176.600 0.032 0.000 0.991 259 K CA -0.300 56.049 56.287 0.104 0.000 0.916 259 K CB 1.784 34.324 32.500 0.068 0.000 1.041 259 K HN 0.803 nan 8.250 nan 0.000 0.455 260 A N 4.209 127.037 122.820 0.014 0.000 2.589 260 A HA 0.503 4.824 4.320 0.002 0.000 0.296 260 A C -2.833 174.759 177.584 0.014 0.000 1.062 260 A CA -1.289 50.689 52.037 -0.099 0.000 0.686 260 A CB 1.205 19.914 19.000 -0.485 0.000 1.282 260 A HN 0.545 nan 8.150 nan 0.000 0.404 261 P HA 0.433 nan 4.420 nan 0.000 0.272 261 P C -0.581 176.801 177.300 0.136 0.000 1.223 261 P CA -0.281 62.876 63.100 0.095 0.000 0.784 261 P CB 0.740 32.470 31.700 0.051 0.000 0.923 262 V N 1.327 121.269 119.914 0.047 0.000 2.481 262 V HA 0.554 4.675 4.120 0.002 0.000 0.286 262 V C 0.480 176.540 176.094 -0.057 0.000 1.042 262 V CA -0.827 61.496 62.300 0.039 0.000 0.928 262 V CB 0.997 32.878 31.823 0.097 0.000 0.986 262 V HN 0.695 nan 8.190 nan 0.000 0.462 263 A N 5.423 128.135 122.820 -0.181 0.000 2.301 263 A HA 0.790 5.112 4.320 0.002 0.000 0.298 263 A C -0.376 177.276 177.584 0.113 0.000 1.185 263 A CA -0.324 51.611 52.037 -0.170 0.000 0.830 263 A CB 0.177 18.896 19.000 -0.469 0.000 1.112 263 A HN 0.749 nan 8.150 nan 0.000 0.508 264 I N 0.000 120.664 120.570 0.156 0.000 2.984 264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 264 I CA 0.000 61.503 61.300 0.338 0.000 1.566 264 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494