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 1tsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.386 176.300 0.144 0.000 1.140 1 M CA 0.000 55.380 55.300 0.133 0.000 0.988 1 M CB 0.000 32.701 32.600 0.168 0.000 1.302 2 K N 1.245 121.707 120.400 0.103 0.000 2.059 2 K HA -0.227 4.094 4.320 0.001 0.000 0.212 2 K C 1.389 178.026 176.600 0.062 0.000 1.050 2 K CA 2.726 59.052 56.287 0.065 0.000 0.927 2 K CB 0.104 32.626 32.500 0.037 0.000 0.714 2 K HN 0.601 nan 8.250 nan 0.000 0.447 3 Q N -1.225 118.619 119.800 0.074 0.000 2.084 3 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 3 Q C 1.981 178.041 176.000 0.099 0.000 0.978 3 Q CA 2.022 57.844 55.803 0.032 0.000 0.844 3 Q CB -0.427 28.229 28.738 -0.137 0.000 0.898 3 Q HN 0.509 nan 8.270 nan 0.000 0.426 4 Y N 0.562 120.883 120.300 0.035 0.000 2.163 4 Y HA -0.134 4.417 4.550 0.001 0.000 0.288 4 Y C 1.601 177.466 175.900 -0.058 0.000 1.136 4 Y CA 1.224 59.306 58.100 -0.030 0.000 1.147 4 Y CB -0.150 38.290 38.460 -0.033 0.000 0.987 4 Y HN 0.022 nan 8.280 nan 0.000 0.509 5 L N 0.001 121.199 121.223 -0.040 0.000 2.042 5 L HA -0.234 4.107 4.340 0.001 0.000 0.210 5 L C 2.331 179.117 176.870 -0.141 0.000 1.076 5 L CA 1.957 56.719 54.840 -0.129 0.000 0.749 5 L CB -0.632 41.417 42.059 -0.016 0.000 0.893 5 L HN 0.257 nan 8.230 nan 0.000 0.432 6 E N -0.026 120.126 120.200 -0.080 0.000 2.110 6 E HA -0.256 4.095 4.350 0.001 0.000 0.193 6 E C 2.064 178.591 176.600 -0.122 0.000 0.988 6 E CA 1.080 57.439 56.400 -0.068 0.000 0.804 6 E CB -0.147 29.541 29.700 -0.019 0.000 0.745 6 E HN 0.259 nan 8.360 nan 0.000 0.458 7 L N 0.678 121.792 121.223 -0.182 0.000 2.017 7 L HA -0.169 4.171 4.340 0.001 0.000 0.208 7 L C 2.072 178.757 176.870 -0.309 0.000 1.073 7 L CA 1.740 56.387 54.840 -0.322 0.000 0.745 7 L CB -0.365 41.486 42.059 -0.347 0.000 0.894 7 L HN 0.140 nan 8.230 nan 0.000 0.432 8 M N -1.131 118.260 119.600 -0.349 0.000 2.082 8 M HA -0.272 4.209 4.480 0.001 0.000 0.258 8 M C 2.363 178.547 176.300 -0.193 0.000 1.069 8 M CA 2.093 57.215 55.300 -0.296 0.000 1.102 8 M CB -0.683 31.702 32.600 -0.359 0.000 1.336 8 M HN 0.333 nan 8.290 nan 0.000 0.404 9 Q N 1.000 120.704 119.800 -0.160 0.000 2.112 9 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 9 Q C 1.848 177.801 176.000 -0.078 0.000 0.987 9 Q CA 1.949 57.694 55.803 -0.097 0.000 0.858 9 Q CB -0.322 28.376 28.738 -0.067 0.000 0.905 9 Q HN 0.421 nan 8.270 nan 0.000 0.420 10 K N -0.751 119.588 120.400 -0.101 0.000 2.057 10 K HA -0.125 4.196 4.320 0.001 0.000 0.207 10 K C 1.952 178.508 176.600 -0.074 0.000 1.049 10 K CA 1.442 57.678 56.287 -0.085 0.000 0.931 10 K CB -0.344 32.082 32.500 -0.123 0.000 0.714 10 K HN 0.238 nan 8.250 nan 0.000 0.440 11 V N 1.013 120.868 119.914 -0.099 0.000 2.358 11 V HA -0.194 3.927 4.120 0.001 0.000 0.246 11 V C 1.956 178.030 176.094 -0.034 0.000 1.047 11 V CA 1.495 63.759 62.300 -0.061 0.000 1.035 11 V CB -0.276 31.511 31.823 -0.061 0.000 0.658 11 V HN 0.325 nan 8.190 nan 0.000 0.452 12 L N 0.356 121.551 121.223 -0.046 0.000 2.017 12 L HA -0.129 4.212 4.340 0.001 0.000 0.208 12 L C 2.549 179.425 176.870 0.010 0.000 1.073 12 L CA 2.185 57.018 54.840 -0.011 0.000 0.745 12 L CB -0.893 41.157 42.059 -0.015 0.000 0.894 12 L HN 0.332 nan 8.230 nan 0.000 0.432 13 D N -0.375 120.025 120.400 -0.000 0.000 2.234 13 D HA -0.108 4.532 4.640 0.001 0.000 0.205 13 D C 1.474 177.779 176.300 0.008 0.000 0.962 13 D CA 1.061 55.066 54.000 0.007 0.000 0.855 13 D CB 0.121 40.923 40.800 0.004 0.000 0.951 13 D HN 0.473 nan 8.370 nan 0.000 0.500 14 E N -0.122 120.081 120.200 0.005 0.000 2.641 14 E HA 0.232 4.583 4.350 0.001 0.000 0.224 14 E C 0.810 177.421 176.600 0.019 0.000 0.951 14 E CA -0.280 56.128 56.400 0.013 0.000 1.102 14 E CB 1.396 31.106 29.700 0.017 0.000 1.091 14 E HN -0.001 nan 8.360 nan 0.000 0.507 15 G N 1.049 109.858 108.800 0.014 0.000 2.503 15 G HA2 0.218 4.178 3.960 0.001 0.000 0.257 15 G HA3 0.218 4.178 3.960 0.001 0.000 0.257 15 G C -0.288 174.623 174.900 0.018 0.000 1.214 15 G CA 0.020 45.132 45.100 0.020 0.000 0.839 15 G HN -0.031 nan 8.290 nan 0.000 0.559 16 T N 0.052 114.616 114.554 0.017 0.000 2.888 16 T HA 0.364 4.715 4.350 0.001 0.000 0.284 16 T C 0.010 174.710 174.700 0.000 0.000 1.017 16 T CA -0.532 61.573 62.100 0.008 0.000 1.022 16 T CB 1.125 69.997 68.868 0.006 0.000 1.013 16 T HN 0.467 nan 8.240 nan 0.000 0.465 17 Q N 3.123 122.922 119.800 -0.003 0.000 2.286 17 Q HA 0.271 4.612 4.340 0.001 0.000 0.267 17 Q C -0.490 175.498 176.000 -0.019 0.000 1.028 17 Q CA 0.315 56.113 55.803 -0.009 0.000 0.901 17 Q CB 0.694 29.431 28.738 -0.003 0.000 1.183 17 Q HN 0.447 nan 8.270 nan 0.000 0.392 18 K N 2.451 122.831 120.400 -0.034 0.000 2.371 18 K HA 0.334 4.654 4.320 0.001 0.000 0.251 18 K C -0.715 175.859 176.600 -0.044 0.000 0.934 18 K CA -0.798 55.463 56.287 -0.043 0.000 0.798 18 K CB 1.321 33.784 32.500 -0.062 0.000 1.204 18 K HN 0.549 nan 8.250 nan 0.000 0.427 19 N N 1.986 120.668 118.700 -0.030 0.000 2.381 19 N HA 0.109 4.850 4.740 0.001 0.000 0.254 19 N C -0.872 174.623 175.510 -0.025 0.000 1.264 19 N CA 0.233 53.274 53.050 -0.015 0.000 0.942 19 N CB 0.695 39.179 38.487 -0.004 0.000 1.190 19 N HN 0.692 nan 8.380 nan 0.000 0.495 20 D N -2.104 118.298 120.400 0.003 0.000 2.596 20 D HA 0.123 4.764 4.640 0.001 0.000 0.262 20 D C 0.531 176.862 176.300 0.052 0.000 1.210 20 D CA -0.581 53.425 54.000 0.010 0.000 0.873 20 D CB 1.501 42.299 40.800 -0.004 0.000 1.408 20 D HN 0.549 nan 8.370 nan 0.000 0.441 21 R N -0.653 119.887 120.500 0.068 0.000 2.152 21 R HA -0.130 4.210 4.340 0.001 0.000 0.232 21 R C 1.549 177.906 176.300 0.096 0.000 1.117 21 R CA 2.103 58.252 56.100 0.082 0.000 0.981 21 R CB -1.097 29.261 30.300 0.095 0.000 0.870 21 R HN 0.522 nan 8.270 nan 0.000 0.451 22 T N -2.886 111.744 114.554 0.126 0.000 3.113 22 T HA 0.140 4.491 4.350 0.001 0.000 0.263 22 T C 1.528 176.275 174.700 0.077 0.000 1.143 22 T CA 0.657 62.824 62.100 0.112 0.000 1.090 22 T CB -0.076 68.866 68.868 0.123 0.000 0.922 22 T HN 0.579 nan 8.240 nan 0.000 0.521 23 G N 0.373 109.220 108.800 0.078 0.000 2.189 23 G HA2 -0.338 3.623 3.960 0.001 0.000 0.267 23 G HA3 -0.338 3.623 3.960 0.001 0.000 0.267 23 G C 0.956 175.892 174.900 0.061 0.000 0.975 23 G CA 0.849 45.983 45.100 0.058 0.000 0.644 23 G HN 0.582 nan 8.290 nan 0.000 0.537 24 T N 0.099 114.708 114.554 0.091 0.000 2.857 24 T HA 0.400 4.751 4.350 0.001 0.000 0.266 24 T C 1.654 176.423 174.700 0.114 0.000 1.048 24 T CA 1.806 63.965 62.100 0.099 0.000 1.139 24 T CB -0.207 68.728 68.868 0.111 0.000 0.874 24 T HN 2.221 nan 8.240 nan 0.000 0.455 25 G N 1.330 110.203 108.800 0.122 0.000 2.788 25 G HA2 0.167 4.128 3.960 0.001 0.000 0.686 25 G HA3 0.167 4.128 3.960 0.001 0.000 0.686 25 G C -0.252 174.665 174.900 0.028 0.000 1.147 25 G CA -0.539 44.593 45.100 0.052 0.000 0.755 25 G HN 0.783 nan 8.290 nan 0.000 0.634 26 T N -0.664 113.849 114.554 -0.068 0.000 2.865 26 T HA 0.784 5.135 4.350 0.001 0.000 0.294 26 T C -0.429 174.229 174.700 -0.070 0.000 1.119 26 T CA -1.040 60.973 62.100 -0.145 0.000 1.007 26 T CB 2.242 70.889 68.868 -0.367 0.000 1.225 26 T HN 1.188 nan 8.240 nan 0.000 0.515 27 L N 2.457 123.653 121.223 -0.045 0.000 2.287 27 L HA 0.671 5.011 4.340 0.001 0.000 0.287 27 L C -0.187 176.691 176.870 0.012 0.000 1.022 27 L CA -0.447 54.388 54.840 -0.008 0.000 0.814 27 L CB 1.408 43.471 42.059 0.006 0.000 1.217 27 L HN 1.062 nan 8.230 nan 0.000 0.420 28 S N 5.608 121.320 115.700 0.019 0.000 2.569 28 S HA 0.755 5.225 4.470 0.001 0.000 0.280 28 S C -0.704 173.940 174.600 0.074 0.000 1.111 28 S CA -0.735 57.503 58.200 0.062 0.000 0.887 28 S CB 2.110 65.339 63.200 0.049 0.000 1.095 28 S HN 0.529 nan 8.310 nan 0.000 0.476 29 I N -0.225 120.409 120.570 0.107 0.000 2.910 29 I HA 0.838 5.009 4.170 0.001 0.000 0.310 29 I C -1.547 174.713 176.117 0.238 0.000 1.043 29 I CA -1.154 60.225 61.300 0.131 0.000 1.053 29 I CB 1.844 39.890 38.000 0.078 0.000 1.242 29 I HN 0.607 nan 8.210 nan 0.000 0.452 30 F N 2.436 122.412 119.950 0.042 0.000 2.553 30 F HA 0.732 5.260 4.527 0.001 0.000 0.335 30 F C 0.137 175.962 175.800 0.042 0.000 1.148 30 F CA -0.279 57.744 58.000 0.039 0.000 0.963 30 F CB 1.348 40.364 39.000 0.026 0.000 1.217 30 F HN 0.966 nan 8.300 nan 0.000 0.441 31 G N 4.022 112.552 108.800 -0.450 0.000 3.436 31 G HA2 0.139 4.100 3.960 0.001 0.000 0.685 31 G HA3 0.139 4.100 3.960 0.001 0.000 0.685 31 G C -1.838 173.004 174.900 -0.096 0.000 1.039 31 G CA -0.432 44.422 45.100 -0.410 0.000 0.879 31 G HN 1.270 nan 8.290 nan 0.000 0.478 32 H N 0.827 119.782 119.070 -0.191 0.000 3.046 32 H HA 0.779 5.336 4.556 0.001 0.000 0.363 32 H C -0.679 174.604 175.328 -0.075 0.000 1.203 32 H CA -0.368 55.647 56.048 -0.054 0.000 1.169 32 H CB 2.097 31.916 29.762 0.094 0.000 1.851 32 H HN 0.765 nan 8.280 nan 0.000 0.546 33 Q N 4.575 123.991 119.800 -0.640 0.000 2.315 33 Q HA 0.555 4.896 4.340 0.001 0.000 0.273 33 Q C -1.642 174.129 176.000 -0.381 0.000 1.053 33 Q CA -1.064 54.521 55.803 -0.363 0.000 0.817 33 Q CB 1.920 30.485 28.738 -0.288 0.000 1.326 33 Q HN 0.751 nan 8.270 nan 0.000 0.423 34 M N 1.447 120.966 119.600 -0.134 0.000 2.470 34 M HA 0.627 5.108 4.480 0.001 0.000 0.285 34 M C -1.809 174.320 176.300 -0.285 0.000 1.213 34 M CA -0.940 54.244 55.300 -0.193 0.000 0.901 34 M CB 2.705 35.222 32.600 -0.139 0.000 1.718 34 M HN 0.597 nan 8.290 nan 0.000 0.469 35 R N 2.101 122.348 120.500 -0.422 0.000 2.599 35 R HA 0.754 5.094 4.340 0.001 0.000 0.295 35 R C -2.251 173.743 176.300 -0.509 0.000 0.963 35 R CA -0.400 55.492 56.100 -0.347 0.000 0.883 35 R CB 1.692 31.876 30.300 -0.194 0.000 1.171 35 R HN 0.789 nan 8.270 nan 0.000 0.450 36 F N 2.639 122.600 119.950 0.019 0.000 2.460 36 F HA 0.300 4.828 4.527 0.001 0.000 0.341 36 F C 0.324 176.165 175.800 0.069 0.000 1.130 36 F CA -0.691 57.343 58.000 0.057 0.000 0.962 36 F CB 1.657 40.725 39.000 0.113 0.000 1.171 36 F HN 0.498 nan 8.300 nan 0.000 0.436 37 N N 4.444 123.245 118.700 0.167 0.000 2.420 37 N HA 0.167 4.908 4.740 0.001 0.000 0.262 37 N C 0.899 176.507 175.510 0.162 0.000 1.144 37 N CA -0.298 52.834 53.050 0.138 0.000 0.952 37 N CB 0.756 39.294 38.487 0.085 0.000 1.081 37 N HN 0.748 nan 8.380 nan 0.000 0.480 38 L N 2.796 124.116 121.223 0.162 0.000 2.353 38 L HA -0.160 4.181 4.340 0.001 0.000 0.220 38 L C 2.282 179.252 176.870 0.167 0.000 1.133 38 L CA 0.924 55.863 54.840 0.165 0.000 0.798 38 L CB -0.304 41.827 42.059 0.120 0.000 0.922 38 L HN 0.721 nan 8.230 nan 0.000 0.445 39 Q N -0.235 119.638 119.800 0.122 0.000 2.297 39 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 39 Q C 1.334 177.402 176.000 0.112 0.000 0.962 39 Q CA 0.933 56.802 55.803 0.110 0.000 0.879 39 Q CB 0.167 28.953 28.738 0.080 0.000 0.947 39 Q HN 0.447 nan 8.270 nan 0.000 0.462 40 D N -0.613 119.856 120.400 0.115 0.000 2.317 40 D HA 0.085 4.726 4.640 0.001 0.000 0.211 40 D C 0.596 176.965 176.300 0.116 0.000 0.966 40 D CA 1.041 55.103 54.000 0.104 0.000 0.876 40 D CB 0.555 41.414 40.800 0.098 0.000 0.927 40 D HN 0.306 nan 8.370 nan 0.000 0.519 41 G N -0.348 108.540 108.800 0.147 0.000 2.347 41 G HA2 0.049 4.010 3.960 0.001 0.000 0.321 41 G HA3 0.049 4.010 3.960 0.001 0.000 0.321 41 G C -1.640 173.371 174.900 0.185 0.000 1.412 41 G CA -1.132 44.063 45.100 0.158 0.000 0.990 41 G HN 0.009 nan 8.290 nan 0.000 0.637 42 F N 3.091 123.046 119.950 0.008 0.000 2.445 42 F HA 0.573 5.101 4.527 0.001 0.000 0.359 42 F C -1.311 174.428 175.800 -0.101 0.000 1.101 42 F CA -2.231 55.734 58.000 -0.058 0.000 1.177 42 F CB 1.641 40.546 39.000 -0.159 0.000 1.110 42 F HN 0.186 nan 8.300 nan 0.000 0.522 43 P HA 0.048 nan 4.420 nan 0.000 0.226 43 P C -0.801 176.122 177.300 -0.629 0.000 1.783 43 P CA 0.039 62.799 63.100 -0.566 0.000 0.980 43 P CB 0.089 31.381 31.700 -0.680 0.000 1.967 44 L N 3.536 124.514 121.223 -0.409 0.000 2.264 44 L HA 0.227 4.568 4.340 0.001 0.000 0.289 44 L C 0.315 177.034 176.870 -0.251 0.000 1.044 44 L CA -0.901 53.721 54.840 -0.363 0.000 0.807 44 L CB 1.416 43.262 42.059 -0.356 0.000 1.192 44 L HN 0.025 nan 8.230 nan 0.000 0.425 45 V N 2.522 122.253 119.914 -0.305 0.000 2.694 45 V HA 0.222 4.343 4.120 0.001 0.000 0.306 45 V C 1.005 177.117 176.094 0.029 0.000 1.054 45 V CA 0.753 62.924 62.300 -0.215 0.000 1.161 45 V CB 0.505 32.073 31.823 -0.425 0.000 0.916 45 V HN 1.020 nan 8.190 nan 0.000 0.490 46 T N -0.372 114.231 114.554 0.083 0.000 2.990 46 T HA 0.006 4.356 4.350 0.001 0.000 0.250 46 T C 1.321 176.109 174.700 0.146 0.000 1.041 46 T CA 0.641 62.826 62.100 0.142 0.000 1.010 46 T CB -0.382 68.572 68.868 0.143 0.000 1.003 46 T HN 1.093 nan 8.240 nan 0.000 0.499 47 T N 0.445 115.038 114.554 0.064 0.000 3.148 47 T HA 0.242 4.593 4.350 0.001 0.000 0.253 47 T C 0.368 175.046 174.700 -0.038 0.000 1.134 47 T CA -0.290 61.785 62.100 -0.042 0.000 1.051 47 T CB -0.624 68.168 68.868 -0.127 0.000 0.959 47 T HN 0.809 nan 8.240 nan 0.000 0.525 48 K N -0.141 120.255 120.400 -0.007 0.000 2.578 48 K HA 0.444 4.764 4.320 0.001 0.000 0.269 48 K C -1.217 175.363 176.600 -0.034 0.000 0.941 48 K CA -1.200 55.081 56.287 -0.010 0.000 0.847 48 K CB 1.535 34.014 32.500 -0.036 0.000 1.397 48 K HN 0.016 nan 8.250 nan 0.000 0.422 49 R N 1.804 122.277 120.500 -0.044 0.000 2.401 49 R HA 0.239 4.580 4.340 0.001 0.000 0.299 49 R C -1.037 175.171 176.300 -0.153 0.000 1.064 49 R CA -0.097 55.948 56.100 -0.091 0.000 1.000 49 R CB 0.328 30.550 30.300 -0.129 0.000 0.973 49 R HN 0.695 nan 8.270 nan 0.000 0.438 50 C N 3.413 122.636 119.300 -0.129 0.000 2.399 50 C HA 0.476 4.936 4.460 0.001 0.000 0.348 50 C C -0.635 174.099 174.990 -0.427 0.000 1.183 50 C CA -0.693 58.152 59.018 -0.288 0.000 2.023 50 C CB 1.271 28.806 27.740 -0.343 0.000 2.361 50 C HN 0.773 nan 8.230 nan 0.000 0.521 51 H N 2.258 121.302 119.070 -0.045 0.000 2.685 51 H HA 0.195 4.752 4.556 0.002 0.000 0.307 51 H C 0.514 175.842 175.328 0.000 0.000 1.017 51 H CA -0.341 55.723 56.048 0.026 0.000 1.237 51 H CB 1.432 31.238 29.762 0.072 0.000 1.409 51 H HN 0.564 nan 8.280 nan 0.000 0.488 52 L N 4.001 125.247 121.223 0.039 0.000 2.083 52 L HA -0.142 4.199 4.340 0.001 0.000 0.209 52 L C 2.744 179.689 176.870 0.125 0.000 1.083 52 L CA 1.458 56.297 54.840 -0.002 0.000 0.752 52 L CB -0.369 41.617 42.059 -0.123 0.000 0.899 52 L HN 0.500 nan 8.230 nan 0.000 0.433 53 R N -0.383 120.266 120.500 0.248 0.000 2.113 53 R HA -0.234 4.107 4.340 0.001 0.000 0.244 53 R C 2.302 178.682 176.300 0.133 0.000 1.142 53 R CA 2.292 58.553 56.100 0.268 0.000 0.953 53 R CB -0.801 29.559 30.300 0.100 0.000 0.860 53 R HN 0.652 nan 8.270 nan 0.000 0.438 54 S N 0.274 116.074 115.700 0.167 0.000 2.382 54 S HA -0.105 4.365 4.470 0.001 0.000 0.228 54 S C 2.224 176.920 174.600 0.160 0.000 1.027 54 S CA 1.261 59.561 58.200 0.167 0.000 0.991 54 S CB -0.459 62.845 63.200 0.173 0.000 0.823 54 S HN 0.443 nan 8.310 nan 0.000 0.469 55 I N 1.369 122.048 120.570 0.183 0.000 2.252 55 I HA -0.104 4.066 4.170 0.001 0.000 0.245 55 I C 2.387 178.509 176.117 0.008 0.000 1.102 55 I CA 1.183 62.561 61.300 0.130 0.000 1.385 55 I CB -0.427 37.624 38.000 0.086 0.000 1.064 55 I HN 0.293 nan 8.210 nan 0.000 0.414 56 I N 0.095 120.646 120.570 -0.031 0.000 2.099 56 I HA -0.332 3.839 4.170 0.001 0.000 0.239 56 I C 2.667 178.752 176.117 -0.054 0.000 1.066 56 I CA 1.453 62.688 61.300 -0.110 0.000 1.324 56 I CB -0.859 37.097 38.000 -0.072 0.000 1.037 56 I HN 0.287 nan 8.210 nan 0.000 0.401 57 H N 0.460 119.604 119.070 0.123 0.000 2.352 57 H HA -0.196 4.361 4.556 0.002 0.000 0.299 57 H C 2.136 177.544 175.328 0.134 0.000 1.097 57 H CA 1.685 57.825 56.048 0.153 0.000 1.311 57 H CB -0.310 29.426 29.762 -0.043 0.000 1.377 57 H HN 0.471 nan 8.280 nan 0.000 0.504 58 E N 0.649 120.896 120.200 0.079 0.000 2.077 58 E HA -0.131 4.220 4.350 0.001 0.000 0.193 58 E C 2.349 178.750 176.600 -0.331 0.000 0.989 58 E CA 0.336 56.658 56.400 -0.129 0.000 0.800 58 E CB 0.010 29.596 29.700 -0.190 0.000 0.746 58 E HN 0.265 nan 8.360 nan 0.000 0.452 59 L N 0.572 121.693 121.223 -0.169 0.000 2.056 59 L HA -0.179 4.162 4.340 0.001 0.000 0.207 59 L C 2.244 179.186 176.870 0.120 0.000 1.078 59 L CA 0.964 55.783 54.840 -0.035 0.000 0.749 59 L CB -0.280 41.783 42.059 0.006 0.000 0.901 59 L HN 0.275 nan 8.230 nan 0.000 0.433 60 L N -1.077 120.242 121.223 0.160 0.000 2.079 60 L HA -0.238 4.103 4.340 0.001 0.000 0.210 60 L C 2.141 179.100 176.870 0.148 0.000 1.081 60 L CA 1.735 56.703 54.840 0.213 0.000 0.752 60 L CB -1.308 40.920 42.059 0.282 0.000 0.896 60 L HN 0.459 nan 8.230 nan 0.000 0.433 61 W N -0.385 120.847 121.300 -0.114 0.000 2.378 61 W HA -0.227 4.433 4.660 -0.000 0.000 0.313 61 W C 2.398 178.879 176.519 -0.063 0.000 1.197 61 W CA 1.218 58.438 57.345 -0.207 0.000 1.304 61 W CB -0.482 28.885 29.460 -0.156 0.000 1.148 61 W HN 0.071 nan 8.180 nan 0.000 0.494 62 F N 0.676 120.538 119.950 -0.147 0.000 2.069 62 F HA -0.210 4.318 4.527 0.001 0.000 0.298 62 F C 2.327 178.030 175.800 -0.161 0.000 1.113 62 F CA 1.596 59.305 58.000 -0.485 0.000 1.214 62 F CB -1.608 36.951 39.000 -0.734 0.000 0.978 62 F HN -0.149 nan 8.300 nan 0.000 0.474 63 L N -0.692 120.738 121.223 0.345 0.000 2.127 63 L HA -0.213 4.127 4.340 0.001 0.000 0.211 63 L C 2.403 179.487 176.870 0.356 0.000 1.089 63 L CA 0.981 56.125 54.840 0.506 0.000 0.757 63 L CB -0.754 41.627 42.059 0.536 0.000 0.899 63 L HN 0.119 nan 8.230 nan 0.000 0.434 64 Q N 0.148 120.032 119.800 0.142 0.000 2.297 64 Q HA -0.016 4.325 4.340 0.001 0.000 0.204 64 Q C 1.681 177.633 176.000 -0.080 0.000 0.962 64 Q CA 1.044 56.851 55.803 0.008 0.000 0.879 64 Q CB 0.001 28.694 28.738 -0.075 0.000 0.947 64 Q HN 0.613 nan 8.270 nan 0.000 0.462 65 G N 1.513 110.252 108.800 -0.101 0.000 2.132 65 G HA2 -0.215 3.746 3.960 0.001 0.000 0.228 65 G HA3 -0.215 3.746 3.960 0.001 0.000 0.228 65 G C -0.319 174.433 174.900 -0.246 0.000 1.000 65 G CA 0.255 45.273 45.100 -0.136 0.000 0.693 65 G HN 0.327 nan 8.290 nan 0.000 0.515 66 D N 0.279 120.441 120.400 -0.397 0.000 2.255 66 D HA 0.606 5.247 4.640 0.001 0.000 0.249 66 D C 1.538 177.406 176.300 -0.719 0.000 1.078 66 D CA 0.660 54.396 54.000 -0.441 0.000 0.896 66 D CB 1.118 41.747 40.800 -0.284 0.000 1.194 66 D HN 0.359 nan 8.370 nan 0.000 0.429 67 T N -0.156 114.208 114.554 -0.316 0.000 3.209 67 T HA 0.185 4.535 4.350 0.001 0.000 0.295 67 T C 0.246 175.007 174.700 0.102 0.000 0.977 67 T CA -0.697 61.263 62.100 -0.232 0.000 0.922 67 T CB -0.168 68.565 68.868 -0.225 0.000 1.152 67 T HN 0.268 nan 8.240 nan 0.000 0.527 68 N N 1.573 120.423 118.700 0.251 0.000 2.361 68 N HA 0.350 5.091 4.740 0.001 0.000 0.302 68 N C 1.097 176.789 175.510 0.305 0.000 1.074 68 N CA -0.606 52.578 53.050 0.224 0.000 0.850 68 N CB 2.086 40.648 38.487 0.125 0.000 1.228 68 N HN 0.382 nan 8.380 nan 0.000 0.491 69 I N 0.689 121.296 120.570 0.061 0.000 3.111 69 I HA 0.066 4.237 4.170 0.001 0.000 0.272 69 I C 1.801 177.737 176.117 -0.302 0.000 1.268 69 I CA 0.423 61.590 61.300 -0.222 0.000 1.467 69 I CB -0.176 37.598 38.000 -0.376 0.000 1.087 69 I HN 0.399 nan 8.210 nan 0.000 0.467 70 A N 2.126 124.888 122.820 -0.096 0.000 1.896 70 A HA -0.340 3.981 4.320 0.001 0.000 0.220 70 A C 2.354 179.947 177.584 0.015 0.000 1.206 70 A CA 2.453 54.488 52.037 -0.004 0.000 0.647 70 A CB -1.479 17.563 19.000 0.071 0.000 0.828 70 A HN 0.707 nan 8.150 nan 0.000 0.455 71 Y N 0.390 120.651 120.300 -0.065 0.000 2.165 71 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 71 Y C 2.016 177.790 175.900 -0.210 0.000 1.155 71 Y CA 1.954 60.008 58.100 -0.077 0.000 1.164 71 Y CB -0.313 38.172 38.460 0.042 0.000 0.978 71 Y HN 0.230 nan 8.280 nan 0.000 0.513 72 L N -0.813 120.204 121.223 -0.343 0.000 2.131 72 L HA -0.263 4.077 4.340 0.001 0.000 0.210 72 L C 2.389 179.097 176.870 -0.271 0.000 1.092 72 L CA 1.294 55.852 54.840 -0.470 0.000 0.759 72 L CB -0.721 40.953 42.059 -0.642 0.000 0.903 72 L HN 0.332 nan 8.230 nan 0.000 0.435 73 H N 0.510 119.423 119.070 -0.262 0.000 2.261 73 H HA -0.137 4.419 4.556 0.000 0.000 0.301 73 H C 2.098 177.282 175.328 -0.241 0.000 1.067 73 H CA 1.370 57.301 56.048 -0.196 0.000 1.297 73 H CB -0.321 29.370 29.762 -0.118 0.000 1.377 73 H HN 0.293 nan 8.280 nan 0.000 0.492 74 E N 0.062 120.209 120.200 -0.088 0.000 2.301 74 E HA -0.227 4.123 4.350 0.001 0.000 0.202 74 E C 0.566 176.975 176.600 -0.318 0.000 1.017 74 E CA 1.607 57.895 56.400 -0.187 0.000 0.831 74 E CB -0.201 29.389 29.700 -0.183 0.000 0.742 74 E HN 0.542 nan 8.360 nan 0.000 0.491 75 N N -0.130 118.297 118.700 -0.454 0.000 2.235 75 N HA 0.111 4.852 4.740 0.001 0.000 0.231 75 N C -0.696 174.580 175.510 -0.390 0.000 1.177 75 N CA -0.152 52.549 53.050 -0.580 0.000 0.874 75 N CB 0.778 38.565 38.487 -1.167 0.000 1.097 75 N HN -0.008 nan 8.380 nan 0.000 0.518 76 N N 0.090 118.642 118.700 -0.248 0.000 2.754 76 N HA -0.140 4.601 4.740 0.001 0.000 0.248 76 N C -1.209 174.228 175.510 -0.122 0.000 1.093 76 N CA 0.455 53.407 53.050 -0.163 0.000 0.699 76 N CB -0.990 37.403 38.487 -0.157 0.000 1.016 76 N HN 0.021 nan 8.380 nan 0.000 0.552 77 V N 1.378 121.220 119.914 -0.121 0.000 2.333 77 V HA 0.285 4.406 4.120 0.001 0.000 0.274 77 V C 1.445 177.533 176.094 -0.009 0.000 1.028 77 V CA 0.396 62.643 62.300 -0.089 0.000 0.851 77 V CB 1.418 33.164 31.823 -0.128 0.000 1.000 77 V HN 0.421 nan 8.190 nan 0.000 0.456 78 T N 1.266 115.823 114.554 0.005 0.000 3.040 78 T HA 0.087 4.437 4.350 0.001 0.000 0.266 78 T C 1.545 176.277 174.700 0.054 0.000 1.005 78 T CA 0.128 62.268 62.100 0.066 0.000 0.906 78 T CB 0.036 68.928 68.868 0.042 0.000 1.082 78 T HN 0.318 nan 8.240 nan 0.000 0.531 79 I N 0.888 121.452 120.570 -0.010 0.000 2.194 79 I HA 0.038 4.209 4.170 0.001 0.000 0.246 79 I C 1.579 177.753 176.117 0.095 0.000 1.093 79 I CA 1.078 62.349 61.300 -0.048 0.000 1.355 79 I CB -0.470 37.368 38.000 -0.268 0.000 1.046 79 I HN 0.419 nan 8.210 nan 0.000 0.413 80 W N 0.733 122.133 121.300 0.166 0.000 2.699 80 W HA -0.093 4.567 4.660 0.001 0.000 0.249 80 W C 2.045 178.730 176.519 0.277 0.000 1.280 80 W CA 0.377 57.906 57.345 0.307 0.000 1.345 80 W CB -0.302 29.200 29.460 0.070 0.000 1.128 80 W HN 0.135 nan 8.180 nan 0.000 0.642 81 D N 0.675 121.250 120.400 0.292 0.000 2.133 81 D HA -0.212 4.429 4.640 0.001 0.000 0.195 81 D C 1.982 178.305 176.300 0.038 0.000 0.997 81 D CA 1.549 55.639 54.000 0.149 0.000 0.840 81 D CB -0.424 40.452 40.800 0.126 0.000 0.947 81 D HN 0.274 nan 8.370 nan 0.000 0.452 82 E N -0.173 119.919 120.200 -0.179 0.000 2.204 82 E HA -0.162 4.188 4.350 0.001 0.000 0.195 82 E C 2.068 178.365 176.600 -0.504 0.000 0.990 82 E CA 0.586 56.678 56.400 -0.513 0.000 0.821 82 E CB -0.457 28.572 29.700 -1.118 0.000 0.750 82 E HN 0.570 nan 8.360 nan 0.000 0.477 83 W N 1.144 122.539 121.300 0.159 0.000 2.863 83 W HA 0.359 5.020 4.660 0.002 0.000 0.258 83 W C 0.923 177.545 176.519 0.173 0.000 1.298 83 W CA -0.137 57.327 57.345 0.198 0.000 1.451 83 W CB 0.076 29.739 29.460 0.338 0.000 1.107 83 W HN -0.112 nan 8.180 nan 0.000 0.641 84 A N 2.338 125.332 122.820 0.289 0.000 2.388 84 A HA 0.198 4.519 4.320 0.001 0.000 0.257 84 A C 0.337 177.989 177.584 0.114 0.000 1.095 84 A CA -0.204 51.950 52.037 0.196 0.000 0.791 84 A CB 0.147 19.237 19.000 0.150 0.000 1.029 84 A HN 0.164 nan 8.150 nan 0.000 0.489 85 D N 1.384 121.840 120.400 0.095 0.000 2.356 85 D HA 0.120 4.761 4.640 0.001 0.000 0.258 85 D C 0.564 176.895 176.300 0.051 0.000 1.279 85 D CA -0.028 54.009 54.000 0.062 0.000 1.016 85 D CB 0.061 40.894 40.800 0.054 0.000 1.107 85 D HN 0.469 nan 8.370 nan 0.000 0.544 86 E N -0.956 119.267 120.200 0.038 0.000 2.209 86 E HA -0.143 4.208 4.350 0.001 0.000 0.196 86 E C 1.165 177.786 176.600 0.036 0.000 0.993 86 E CA 1.358 57.778 56.400 0.032 0.000 0.819 86 E CB -0.542 29.172 29.700 0.024 0.000 0.745 86 E HN 0.537 nan 8.360 nan 0.000 0.477 87 N N -0.863 117.859 118.700 0.037 0.000 2.336 87 N HA 0.155 4.895 4.740 0.001 0.000 0.189 87 N C 0.677 176.212 175.510 0.042 0.000 1.113 87 N CA 0.350 53.422 53.050 0.036 0.000 0.858 87 N CB 0.913 39.418 38.487 0.030 0.000 0.970 87 N HN 0.247 nan 8.380 nan 0.000 0.471 88 G N 0.683 109.511 108.800 0.048 0.000 2.141 88 G HA2 -0.207 3.753 3.960 0.001 0.000 0.231 88 G HA3 -0.207 3.753 3.960 0.001 0.000 0.231 88 G C -0.787 174.151 174.900 0.063 0.000 0.984 88 G CA -0.354 44.772 45.100 0.043 0.000 0.660 88 G HN 0.232 nan 8.290 nan 0.000 0.525 89 D N -0.272 120.167 120.400 0.065 0.000 2.255 89 D HA 0.552 5.192 4.640 0.001 0.000 0.249 89 D C 1.501 177.855 176.300 0.089 0.000 1.078 89 D CA -0.310 53.729 54.000 0.066 0.000 0.896 89 D CB 1.458 42.281 40.800 0.039 0.000 1.194 89 D HN 0.138 nan 8.370 nan 0.000 0.429 90 L N 0.864 122.134 121.223 0.078 0.000 2.664 90 L HA 0.276 4.616 4.340 0.001 0.000 0.233 90 L C 1.237 178.120 176.870 0.021 0.000 1.113 90 L CA 0.084 54.977 54.840 0.088 0.000 0.896 90 L CB 0.025 42.127 42.059 0.072 0.000 1.163 90 L HN 0.640 nan 8.230 nan 0.000 0.497 91 G N 1.157 109.946 108.800 -0.018 0.000 2.728 91 G HA2 -0.164 3.797 3.960 0.001 0.000 0.294 91 G HA3 -0.164 3.797 3.960 0.001 0.000 0.294 91 G C -2.657 172.174 174.900 -0.115 0.000 1.342 91 G CA -0.652 44.414 45.100 -0.058 0.000 0.866 91 G HN -0.049 nan 8.290 nan 0.000 0.534 92 P HA 0.348 nan 4.420 nan 0.000 0.226 92 P C 0.996 178.149 177.300 -0.245 0.000 1.783 92 P CA 0.467 63.459 63.100 -0.181 0.000 0.980 92 P CB -0.287 31.310 31.700 -0.171 0.000 1.967 93 V N -1.072 118.676 119.914 -0.277 0.000 3.697 93 V HA 0.034 4.155 4.120 0.001 0.000 0.285 93 V C 1.471 177.306 176.094 -0.432 0.000 1.041 93 V CA -0.197 61.864 62.300 -0.398 0.000 1.045 93 V CB -0.859 30.758 31.823 -0.344 0.000 1.227 93 V HN 0.133 nan 8.190 nan 0.000 0.448 94 Y N 1.711 121.765 120.300 -0.409 0.000 2.012 94 Y HA -0.308 4.243 4.550 0.001 0.000 0.243 94 Y C 2.753 178.191 175.900 -0.770 0.000 1.237 94 Y CA 2.883 60.583 58.100 -0.665 0.000 1.057 94 Y CB -1.805 35.905 38.460 -1.250 0.000 0.866 94 Y HN 0.796 nan 8.280 nan 0.000 0.511 95 G N -0.654 107.800 108.800 -0.578 0.000 2.513 95 G HA2 -0.396 3.565 3.960 0.001 0.000 0.219 95 G HA3 -0.396 3.565 3.960 0.001 0.000 0.219 95 G C 1.608 176.396 174.900 -0.187 0.000 1.160 95 G CA 1.659 46.496 45.100 -0.438 0.000 0.767 95 G HN 0.341 nan 8.290 nan 0.000 0.571 96 K N 0.079 120.362 120.400 -0.196 0.000 2.057 96 K HA -0.058 4.262 4.320 0.001 0.000 0.207 96 K C 2.587 179.206 176.600 0.030 0.000 1.049 96 K CA 1.341 57.575 56.287 -0.088 0.000 0.931 96 K CB -0.254 32.167 32.500 -0.131 0.000 0.714 96 K HN 0.228 nan 8.250 nan 0.000 0.440 97 Q N -0.837 118.992 119.800 0.047 0.000 2.123 97 Q HA -0.089 4.252 4.340 0.001 0.000 0.199 97 Q C 1.970 178.257 176.000 0.479 0.000 0.966 97 Q CA 1.167 57.113 55.803 0.237 0.000 0.845 97 Q CB -0.424 28.431 28.738 0.195 0.000 0.907 97 Q HN 0.391 nan 8.270 nan 0.000 0.439 98 W N 1.459 122.863 121.300 0.174 0.000 2.354 98 W HA -0.099 4.563 4.660 0.002 0.000 0.315 98 W C 2.075 178.694 176.519 0.167 0.000 1.206 98 W CA 0.798 58.260 57.345 0.196 0.000 1.290 98 W CB -0.461 29.130 29.460 0.219 0.000 1.152 98 W HN 0.131 nan 8.180 nan 0.000 0.489 99 R N -0.728 119.987 120.500 0.358 0.000 2.254 99 R HA 0.314 4.655 4.340 0.001 0.000 0.195 99 R C 0.394 176.792 176.300 0.163 0.000 0.957 99 R CA 0.862 57.087 56.100 0.207 0.000 1.024 99 R CB -0.403 29.949 30.300 0.086 0.000 0.952 99 R HN 0.049 nan 8.270 nan 0.000 0.484 100 A N 0.369 123.312 122.820 0.204 0.000 3.474 100 A HA 0.120 4.441 4.320 0.001 0.000 0.251 100 A C -1.212 176.574 177.584 0.336 0.000 1.062 100 A CA -0.696 51.496 52.037 0.258 0.000 0.945 100 A CB -0.126 18.970 19.000 0.159 0.000 1.296 100 A HN 0.303 nan 8.150 nan 0.000 0.592 101 W N 3.997 125.361 121.300 0.106 0.000 2.381 101 W HA 0.312 4.973 4.660 0.003 0.000 0.321 101 W C -2.885 173.587 176.519 -0.078 0.000 1.407 101 W CA -1.758 55.606 57.345 0.032 0.000 1.274 101 W CB 0.917 30.396 29.460 0.031 0.000 1.310 101 W HN 0.340 nan 8.180 nan 0.000 0.551 102 P HA 0.040 nan 4.420 nan 0.000 0.281 102 P C 0.107 177.328 177.300 -0.132 0.000 1.286 102 P CA 0.200 63.064 63.100 -0.393 0.000 0.772 102 P CB 1.009 32.474 31.700 -0.393 0.000 0.862 103 T N 1.818 116.332 114.554 -0.067 0.000 2.874 103 T HA 0.369 4.720 4.350 0.001 0.000 0.281 103 T C -1.610 173.080 174.700 -0.017 0.000 0.994 103 T CA -1.704 60.429 62.100 0.056 0.000 1.015 103 T CB 0.327 69.231 68.868 0.059 0.000 1.028 103 T HN 0.124 nan 8.240 nan 0.000 0.523 104 P HA 0.092 nan 4.420 nan 0.000 0.225 104 P C 0.347 177.646 177.300 -0.001 0.000 1.156 104 P CA 0.588 63.689 63.100 0.003 0.000 0.787 104 P CB -0.120 31.593 31.700 0.021 0.000 0.802 105 D N -1.155 119.248 120.400 0.005 0.000 2.561 105 D HA 0.263 4.903 4.640 0.001 0.000 0.232 105 D C 1.153 177.459 176.300 0.009 0.000 1.198 105 D CA -0.404 53.601 54.000 0.008 0.000 0.826 105 D CB -1.119 39.689 40.800 0.013 0.000 0.992 105 D HN 0.123 nan 8.370 nan 0.000 0.490 106 G N 0.435 109.233 108.800 -0.002 0.000 2.179 106 G HA2 -0.358 3.603 3.960 0.001 0.000 0.257 106 G HA3 -0.358 3.603 3.960 0.001 0.000 0.257 106 G C 0.163 175.091 174.900 0.046 0.000 1.010 106 G CA -0.010 45.100 45.100 0.017 0.000 0.736 106 G HN 0.494 nan 8.290 nan 0.000 0.513 107 R N -0.480 120.024 120.500 0.007 0.000 2.674 107 R HA 0.716 5.056 4.340 0.001 0.000 0.266 107 R C -0.298 175.963 176.300 -0.065 0.000 1.016 107 R CA -0.762 55.373 56.100 0.057 0.000 1.062 107 R CB 1.044 31.373 30.300 0.049 0.000 1.142 107 R HN 0.421 nan 8.270 nan 0.000 0.517 108 H N 1.706 120.818 119.070 0.070 0.000 2.727 108 H HA 0.303 4.859 4.556 0.001 0.000 0.330 108 H C -0.510 174.877 175.328 0.098 0.000 0.986 108 H CA -0.662 55.443 56.048 0.094 0.000 1.251 108 H CB 1.545 31.345 29.762 0.063 0.000 1.493 108 H HN 0.183 nan 8.280 nan 0.000 0.515 109 I N 2.517 123.215 120.570 0.214 0.000 2.353 109 I HA 0.013 4.184 4.170 0.001 0.000 0.293 109 I C 0.528 176.738 176.117 0.156 0.000 0.992 109 I CA -0.339 61.041 61.300 0.134 0.000 1.268 109 I CB 1.384 39.408 38.000 0.039 0.000 1.387 109 I HN 0.558 nan 8.210 nan 0.000 0.478 110 D N 5.622 126.090 120.400 0.112 0.000 2.428 110 D HA 0.202 4.843 4.640 0.001 0.000 0.221 110 D C 0.795 177.153 176.300 0.097 0.000 1.123 110 D CA -0.212 53.861 54.000 0.122 0.000 0.869 110 D CB 0.980 41.836 40.800 0.094 0.000 1.032 110 D HN 0.437 nan 8.370 nan 0.000 0.506 111 Q N 2.840 122.701 119.800 0.102 0.000 2.172 111 Q HA -0.064 4.277 4.340 0.001 0.000 0.200 111 Q C 1.563 177.573 176.000 0.017 0.000 0.964 111 Q CA 0.608 56.417 55.803 0.010 0.000 0.855 111 Q CB 0.466 29.175 28.738 -0.048 0.000 0.918 111 Q HN 0.577 nan 8.270 nan 0.000 0.444 112 I N 0.881 121.525 120.570 0.123 0.000 2.202 112 I HA -0.220 3.951 4.170 0.001 0.000 0.242 112 I C 2.700 178.901 176.117 0.140 0.000 1.091 112 I CA 1.908 63.301 61.300 0.155 0.000 1.368 112 I CB -1.647 36.575 38.000 0.370 0.000 1.058 112 I HN 0.304 nan 8.210 nan 0.000 0.410 113 T N -0.647 114.040 114.554 0.221 0.000 2.821 113 T HA -0.150 4.201 4.350 0.001 0.000 0.267 113 T C 1.902 176.637 174.700 0.058 0.000 1.046 113 T CA 2.233 64.431 62.100 0.163 0.000 1.139 113 T CB -0.408 68.600 68.868 0.233 0.000 0.871 113 T HN 0.263 nan 8.240 nan 0.000 0.454 114 T N 1.405 115.978 114.554 0.031 0.000 2.708 114 T HA -0.038 4.313 4.350 0.001 0.000 0.266 114 T C 2.003 176.678 174.700 -0.041 0.000 1.037 114 T CA 1.420 63.513 62.100 -0.012 0.000 1.146 114 T CB -0.674 68.175 68.868 -0.032 0.000 0.865 114 T HN 0.241 nan 8.240 nan 0.000 0.435 115 V N 1.405 121.283 119.914 -0.061 0.000 2.407 115 V HA -0.087 4.034 4.120 0.001 0.000 0.248 115 V C 2.459 178.468 176.094 -0.143 0.000 1.055 115 V CA 1.242 63.477 62.300 -0.108 0.000 1.049 115 V CB -0.508 31.242 31.823 -0.121 0.000 0.662 115 V HN 0.445 nan 8.190 nan 0.000 0.455 116 L N -0.221 120.933 121.223 -0.114 0.000 2.056 116 L HA -0.205 4.136 4.340 0.001 0.000 0.207 116 L C 2.237 179.062 176.870 -0.074 0.000 1.078 116 L CA 2.167 56.940 54.840 -0.112 0.000 0.749 116 L CB -0.852 41.161 42.059 -0.076 0.000 0.901 116 L HN 0.501 nan 8.230 nan 0.000 0.433 117 N N -0.722 117.952 118.700 -0.044 0.000 2.120 117 N HA -0.230 4.510 4.740 0.001 0.000 0.188 117 N C 1.753 177.237 175.510 -0.043 0.000 1.024 117 N CA 0.960 53.990 53.050 -0.033 0.000 0.852 117 N CB -0.007 38.471 38.487 -0.015 0.000 1.003 117 N HN 0.423 nan 8.380 nan 0.000 0.424 118 Q N 0.698 120.466 119.800 -0.052 0.000 2.084 118 Q HA -0.090 4.250 4.340 0.001 0.000 0.202 118 Q C 2.054 178.017 176.000 -0.061 0.000 0.978 118 Q CA 0.966 56.738 55.803 -0.051 0.000 0.844 118 Q CB -0.095 28.614 28.738 -0.049 0.000 0.898 118 Q HN 0.430 nan 8.270 nan 0.000 0.426 119 L N 0.417 121.588 121.223 -0.087 0.000 2.141 119 L HA -0.172 4.169 4.340 0.001 0.000 0.209 119 L C 2.425 179.253 176.870 -0.070 0.000 1.094 119 L CA 1.086 55.869 54.840 -0.095 0.000 0.763 119 L CB -0.200 41.767 42.059 -0.154 0.000 0.908 119 L HN 0.149 nan 8.230 nan 0.000 0.437 120 K N -0.107 120.257 120.400 -0.060 0.000 2.098 120 K HA -0.040 4.280 4.320 0.001 0.000 0.203 120 K C 1.648 178.226 176.600 -0.037 0.000 1.051 120 K CA 1.137 57.397 56.287 -0.045 0.000 0.957 120 K CB 0.231 32.708 32.500 -0.038 0.000 0.738 120 K HN 0.140 nan 8.250 nan 0.000 0.447 121 N N -0.082 118.597 118.700 -0.036 0.000 2.322 121 N HA -0.000 4.741 4.740 0.001 0.000 0.181 121 N C -0.647 174.844 175.510 -0.031 0.000 1.088 121 N CA 0.501 53.534 53.050 -0.030 0.000 0.885 121 N CB 0.883 39.355 38.487 -0.024 0.000 1.013 121 N HN 0.174 nan 8.380 nan 0.000 0.472 122 D N -0.362 120.016 120.400 -0.036 0.000 3.285 122 D HA 0.145 4.786 4.640 0.001 0.000 0.273 122 D C -2.115 174.160 176.300 -0.042 0.000 1.295 122 D CA -1.122 52.857 54.000 -0.035 0.000 0.762 122 D CB 0.955 41.738 40.800 -0.029 0.000 1.379 122 D HN -0.042 nan 8.370 nan 0.000 0.612 123 P HA -0.009 nan 4.420 nan 0.000 0.226 123 P C 0.431 177.680 177.300 -0.086 0.000 1.153 123 P CA 0.577 63.638 63.100 -0.064 0.000 0.777 123 P CB 0.574 32.234 31.700 -0.067 0.000 0.794 124 D N -0.345 120.008 120.400 -0.079 0.000 2.355 124 D HA -0.010 4.631 4.640 0.001 0.000 0.218 124 D C 0.875 177.146 176.300 -0.049 0.000 1.004 124 D CA 0.388 54.335 54.000 -0.089 0.000 0.880 124 D CB -0.076 40.681 40.800 -0.072 0.000 0.911 124 D HN 0.134 nan 8.370 nan 0.000 0.528 125 S N 0.399 116.081 115.700 -0.029 0.000 2.558 125 S HA -0.001 4.470 4.470 0.001 0.000 0.291 125 S C 1.070 175.684 174.600 0.023 0.000 1.306 125 S CA -0.068 58.129 58.200 -0.006 0.000 1.056 125 S CB 0.687 63.882 63.200 -0.009 0.000 0.836 125 S HN 0.083 nan 8.310 nan 0.000 0.504 126 R N 1.735 122.254 120.500 0.033 0.000 2.427 126 R HA 0.174 4.515 4.340 0.001 0.000 0.262 126 R C 0.928 177.256 176.300 0.047 0.000 0.943 126 R CA 0.022 56.160 56.100 0.063 0.000 1.081 126 R CB 0.159 30.493 30.300 0.057 0.000 1.166 126 R HN 0.664 nan 8.270 nan 0.000 0.534 127 R N 0.191 120.706 120.500 0.024 0.000 2.690 127 R HA 0.254 4.595 4.340 0.001 0.000 0.419 127 R C -0.604 175.682 176.300 -0.023 0.000 1.090 127 R CA -0.281 55.818 56.100 -0.001 0.000 1.064 127 R CB 0.049 30.343 30.300 -0.011 0.000 1.391 127 R HN 0.037 nan 8.270 nan 0.000 0.586 128 I N 2.294 122.869 120.570 0.009 0.000 2.241 128 I HA 0.289 4.460 4.170 0.001 0.000 0.294 128 I C -0.326 175.787 176.117 -0.006 0.000 1.145 128 I CA -0.188 61.126 61.300 0.023 0.000 1.261 128 I CB 0.261 38.323 38.000 0.103 0.000 1.475 128 I HN 0.209 nan 8.210 nan 0.000 0.533 129 I N 5.145 125.615 120.570 -0.167 0.000 2.689 129 I HA 0.493 4.664 4.170 0.001 0.000 0.299 129 I C -0.631 175.155 176.117 -0.552 0.000 1.059 129 I CA -0.947 60.099 61.300 -0.423 0.000 1.055 129 I CB 2.773 40.491 38.000 -0.469 0.000 1.243 129 I HN 0.010 nan 8.210 nan 0.000 0.425 130 V N 3.719 123.097 119.914 -0.894 0.000 2.531 130 V HA 0.489 4.610 4.120 0.001 0.000 0.301 130 V C -0.433 175.188 176.094 -0.788 0.000 1.034 130 V CA -0.462 61.295 62.300 -0.906 0.000 0.865 130 V CB 1.841 32.835 31.823 -1.382 0.000 0.995 130 V HN 0.749 nan 8.190 nan 0.000 0.424 131 S N 3.262 118.770 115.700 -0.320 0.000 2.521 131 S HA 0.752 5.223 4.470 0.001 0.000 0.295 131 S C 0.532 175.416 174.600 0.473 0.000 1.098 131 S CA 0.226 58.482 58.200 0.093 0.000 0.999 131 S CB 2.011 65.342 63.200 0.217 0.000 1.034 131 S HN 1.013 nan 8.310 nan 0.000 0.483 132 A N 4.108 127.291 122.820 0.606 0.000 2.348 132 A HA 0.255 4.575 4.320 0.001 0.000 0.224 132 A C 0.586 178.410 177.584 0.400 0.000 1.227 132 A CA -0.447 51.910 52.037 0.535 0.000 0.885 132 A CB -0.057 19.222 19.000 0.464 0.000 0.933 132 A HN 0.868 nan 8.150 nan 0.000 0.506 133 W N 2.322 123.851 121.300 0.382 0.000 1.606 133 W HA 0.191 4.853 4.660 0.003 0.000 0.455 133 W C -0.353 176.310 176.519 0.241 0.000 0.711 133 W CA -0.380 57.123 57.345 0.263 0.000 1.876 133 W CB -0.612 29.006 29.460 0.264 0.000 1.776 133 W HN 0.397 nan 8.180 nan 0.000 0.229 134 N N 2.229 120.754 118.700 -0.293 0.000 2.469 134 N HA 0.074 4.815 4.740 0.001 0.000 0.239 134 N C 1.024 176.238 175.510 -0.493 0.000 1.053 134 N CA -0.328 52.369 53.050 -0.589 0.000 0.937 134 N CB 1.098 38.928 38.487 -1.094 0.000 1.163 134 N HN -0.009 nan 8.380 nan 0.000 0.509 135 V N 3.406 123.165 119.914 -0.258 0.000 2.287 135 V HA -0.199 3.922 4.120 0.001 0.000 0.248 135 V C 2.279 178.258 176.094 -0.192 0.000 1.053 135 V CA 2.300 64.490 62.300 -0.182 0.000 1.027 135 V CB -0.723 31.131 31.823 0.053 0.000 0.646 135 V HN 0.866 nan 8.190 nan 0.000 0.447 136 G N -1.288 107.405 108.800 -0.178 0.000 2.509 136 G HA2 -0.146 3.815 3.960 0.001 0.000 0.218 136 G HA3 -0.146 3.815 3.960 0.001 0.000 0.218 136 G C 1.296 176.073 174.900 -0.205 0.000 1.124 136 G CA 0.517 45.521 45.100 -0.161 0.000 0.776 136 G HN 0.589 nan 8.290 nan 0.000 0.547 137 E N -0.688 119.339 120.200 -0.288 0.000 2.562 137 E HA 0.149 4.500 4.350 0.001 0.000 0.214 137 E C 1.687 178.123 176.600 -0.273 0.000 0.979 137 E CA -0.498 55.738 56.400 -0.273 0.000 1.002 137 E CB 0.315 29.812 29.700 -0.338 0.000 1.048 137 E HN 0.160 nan 8.360 nan 0.000 0.488 138 L N 2.563 123.595 121.223 -0.319 0.000 2.081 138 L HA -0.220 4.121 4.340 0.001 0.000 0.212 138 L C 2.090 178.839 176.870 -0.201 0.000 1.080 138 L CA 1.963 56.600 54.840 -0.339 0.000 0.754 138 L CB -0.542 41.273 42.059 -0.406 0.000 0.893 138 L HN 0.269 nan 8.230 nan 0.000 0.433 139 D N -1.323 118.986 120.400 -0.152 0.000 2.363 139 D HA -0.172 4.469 4.640 0.001 0.000 0.220 139 D C 1.366 177.620 176.300 -0.076 0.000 0.994 139 D CA 0.659 54.607 54.000 -0.087 0.000 0.890 139 D CB -0.001 40.761 40.800 -0.064 0.000 0.906 139 D HN 0.382 nan 8.370 nan 0.000 0.530 140 K N -0.410 119.926 120.400 -0.106 0.000 2.361 140 K HA 0.205 4.526 4.320 0.001 0.000 0.194 140 K C 0.893 177.448 176.600 -0.076 0.000 1.032 140 K CA -0.150 56.088 56.287 -0.082 0.000 1.048 140 K CB 0.541 32.984 32.500 -0.095 0.000 0.842 140 K HN 0.161 nan 8.250 nan 0.000 0.526 141 M N 0.791 120.328 119.600 -0.104 0.000 2.217 141 M HA 0.125 4.605 4.480 0.001 0.000 0.354 141 M C 1.278 177.577 176.300 -0.003 0.000 1.225 141 M CA -0.198 55.047 55.300 -0.091 0.000 1.137 141 M CB 1.276 33.773 32.600 -0.173 0.000 1.576 141 M HN 0.082 nan 8.290 nan 0.000 0.461 142 A N 3.434 126.294 122.820 0.067 0.000 1.972 142 A HA 0.035 4.356 4.320 0.001 0.000 0.219 142 A C 0.503 178.210 177.584 0.204 0.000 1.169 142 A CA 1.381 53.533 52.037 0.191 0.000 0.635 142 A CB 0.049 19.235 19.000 0.310 0.000 0.810 142 A HN 0.633 nan 8.150 nan 0.000 0.446 143 L N -2.525 118.763 121.223 0.107 0.000 2.513 143 L HA 0.666 5.007 4.340 0.001 0.000 0.261 143 L C -0.200 176.668 176.870 -0.002 0.000 0.945 143 L CA -0.241 54.626 54.840 0.046 0.000 0.848 143 L CB 1.494 43.524 42.059 -0.049 0.000 1.334 143 L HN 0.203 nan 8.230 nan 0.000 0.407 144 A N 4.796 127.621 122.820 0.009 0.000 2.407 144 A HA 0.636 4.957 4.320 0.001 0.000 0.248 144 A C -2.353 175.257 177.584 0.044 0.000 1.082 144 A CA -1.018 50.988 52.037 -0.052 0.000 0.785 144 A CB -0.674 18.356 19.000 0.050 0.000 1.020 144 A HN 0.614 nan 8.150 nan 0.000 0.489 145 P HA 0.024 nan 4.420 nan 0.000 0.260 145 P C 0.233 177.745 177.300 0.353 0.000 1.172 145 P CA -0.006 63.099 63.100 0.008 0.000 0.760 145 P CB 0.299 32.035 31.700 0.059 0.000 0.773 146 C N 1.777 121.306 119.300 0.381 0.000 2.564 146 C HA -0.006 4.455 4.460 0.001 0.000 0.281 146 C C 1.120 176.352 174.990 0.404 0.000 1.314 146 C CA 0.392 59.637 59.018 0.378 0.000 1.706 146 C CB -1.715 26.251 27.740 0.377 0.000 2.109 146 C HN 0.675 nan 8.230 nan 0.000 0.502 147 H N -0.248 119.135 119.070 0.522 0.000 2.820 147 H HA 0.626 5.182 4.556 0.001 0.000 0.278 147 H C 0.445 176.154 175.328 0.635 0.000 1.142 147 H CA 0.178 56.495 56.048 0.449 0.000 1.346 147 H CB 0.446 30.439 29.762 0.386 0.000 1.438 147 H HN 0.230 nan 8.280 nan 0.000 0.473 148 A N 3.757 126.917 122.820 0.566 0.000 2.063 148 A HA 0.234 4.555 4.320 0.001 0.000 0.211 148 A C -0.059 177.963 177.584 0.731 0.000 1.177 148 A CA 0.210 52.630 52.037 0.638 0.000 0.759 148 A CB 0.170 19.489 19.000 0.532 0.000 0.857 148 A HN 0.623 nan 8.150 nan 0.000 0.468 149 F N -0.306 119.920 119.950 0.460 0.000 2.650 149 F HA 0.530 5.057 4.527 0.001 0.000 0.310 149 F C -1.951 174.057 175.800 0.347 0.000 1.112 149 F CA -1.717 56.468 58.000 0.309 0.000 0.986 149 F CB 1.350 40.456 39.000 0.178 0.000 1.285 149 F HN 0.177 nan 8.300 nan 0.000 0.440 150 F N 2.655 122.469 119.950 -0.226 0.000 2.631 150 F HA 0.694 5.222 4.527 0.001 0.000 0.308 150 F C -1.554 174.033 175.800 -0.355 0.000 1.097 150 F CA -0.925 56.965 58.000 -0.184 0.000 0.952 150 F CB 1.677 40.596 39.000 -0.135 0.000 1.307 150 F HN 0.648 nan 8.300 nan 0.000 0.450 151 Q N 1.761 121.454 119.800 -0.178 0.000 2.372 151 Q HA 0.631 4.972 4.340 0.001 0.000 0.273 151 Q C -2.192 173.689 176.000 -0.197 0.000 1.078 151 Q CA -0.645 55.045 55.803 -0.188 0.000 0.806 151 Q CB 2.399 31.115 28.738 -0.037 0.000 1.332 151 Q HN 0.711 nan 8.270 nan 0.000 0.435 152 F N 1.821 121.822 119.950 0.086 0.000 2.483 152 F HA 0.596 5.123 4.527 0.001 0.000 0.329 152 F C -0.696 175.219 175.800 0.192 0.000 1.064 152 F CA -0.525 57.559 58.000 0.139 0.000 0.986 152 F CB 1.414 40.469 39.000 0.092 0.000 1.218 152 F HN 0.529 nan 8.300 nan 0.000 0.484 153 Y N 0.584 121.031 120.300 0.246 0.000 2.519 153 Y HA 0.668 5.219 4.550 0.001 0.000 0.336 153 Y C -1.973 173.999 175.900 0.119 0.000 1.089 153 Y CA -0.988 57.191 58.100 0.132 0.000 1.025 153 Y CB 1.507 40.018 38.460 0.085 0.000 1.318 153 Y HN 0.367 nan 8.280 nan 0.000 0.452 154 V N 4.387 124.119 119.914 -0.304 0.000 2.680 154 V HA 0.988 5.109 4.120 0.001 0.000 0.309 154 V C -0.817 175.047 176.094 -0.383 0.000 1.052 154 V CA -0.223 61.968 62.300 -0.181 0.000 0.908 154 V CB 1.538 33.289 31.823 -0.120 0.000 1.001 154 V HN 0.977 nan 8.190 nan 0.000 0.431 155 A N 2.196 124.931 122.820 -0.140 0.000 2.540 155 A HA 0.667 4.988 4.320 0.001 0.000 0.297 155 A C -0.552 177.030 177.584 -0.003 0.000 1.056 155 A CA -0.486 51.500 52.037 -0.085 0.000 0.700 155 A CB 1.159 20.187 19.000 0.048 0.000 1.280 155 A HN 0.872 nan 8.150 nan 0.000 0.398 156 D N 1.292 121.688 120.400 -0.006 0.000 2.701 156 D HA -0.195 4.446 4.640 0.001 0.000 0.235 156 D C 1.108 177.413 176.300 0.009 0.000 1.155 156 D CA 2.708 56.713 54.000 0.009 0.000 0.649 156 D CB -1.369 39.448 40.800 0.029 0.000 1.050 156 D HN 2.256 nan 8.370 nan 0.000 0.425 157 G N -0.411 108.386 108.800 -0.004 0.000 2.179 157 G HA2 -0.372 3.589 3.960 0.001 0.000 0.257 157 G HA3 -0.372 3.589 3.960 0.001 0.000 0.257 157 G C 0.175 175.081 174.900 0.011 0.000 1.010 157 G CA 0.936 46.035 45.100 -0.002 0.000 0.736 157 G HN 0.515 nan 8.290 nan 0.000 0.513 158 K N -0.832 119.582 120.400 0.023 0.000 2.324 158 K HA 0.636 4.956 4.320 0.001 0.000 0.253 158 K C -0.581 176.063 176.600 0.073 0.000 0.932 158 K CA -1.108 55.208 56.287 0.048 0.000 0.799 158 K CB 2.087 34.627 32.500 0.067 0.000 1.154 158 K HN 0.082 nan 8.250 nan 0.000 0.425 159 L N 2.099 123.372 121.223 0.084 0.000 2.265 159 L HA 0.333 4.674 4.340 0.001 0.000 0.288 159 L C -0.771 176.228 176.870 0.216 0.000 1.058 159 L CA 0.518 55.445 54.840 0.146 0.000 0.809 159 L CB 1.163 43.288 42.059 0.110 0.000 1.179 159 L HN 0.507 nan 8.230 nan 0.000 0.429 160 S N 3.450 119.324 115.700 0.290 0.000 2.664 160 S HA 0.713 5.184 4.470 0.001 0.000 0.304 160 S C -1.233 173.548 174.600 0.301 0.000 1.099 160 S CA -0.588 57.779 58.200 0.279 0.000 1.003 160 S CB 1.625 64.974 63.200 0.248 0.000 1.092 160 S HN 0.820 nan 8.310 nan 0.000 0.525 161 C N 1.933 121.361 119.300 0.213 0.000 2.782 161 C HA 0.611 5.072 4.460 0.001 0.000 0.328 161 C C -1.282 173.755 174.990 0.078 0.000 1.145 161 C CA -0.386 58.672 59.018 0.066 0.000 1.358 161 C CB 1.079 28.855 27.740 0.059 0.000 1.841 161 C HN 0.956 nan 8.230 nan 0.000 0.477 162 Q N 3.959 123.748 119.800 -0.018 0.000 2.333 162 Q HA 0.668 5.009 4.340 0.001 0.000 0.268 162 Q C -1.513 174.487 176.000 -0.001 0.000 1.007 162 Q CA -0.596 55.165 55.803 -0.070 0.000 0.810 162 Q CB 1.637 30.323 28.738 -0.086 0.000 1.264 162 Q HN 0.795 nan 8.270 nan 0.000 0.452 163 L N 4.502 125.681 121.223 -0.074 0.000 2.309 163 L HA 0.444 4.785 4.340 0.001 0.000 0.282 163 L C -1.847 174.949 176.870 -0.124 0.000 1.036 163 L CA -0.441 54.377 54.840 -0.037 0.000 0.806 163 L CB 1.224 43.217 42.059 -0.111 0.000 1.220 163 L HN 0.673 nan 8.230 nan 0.000 0.429 164 Y N 4.194 124.460 120.300 -0.057 0.000 2.369 164 Y HA 0.431 4.981 4.550 0.001 0.000 0.337 164 Y C -0.409 175.440 175.900 -0.086 0.000 0.961 164 Y CA -0.193 57.819 58.100 -0.146 0.000 1.186 164 Y CB 0.909 39.317 38.460 -0.087 0.000 1.139 164 Y HN 0.713 nan 8.280 nan 0.000 0.494 165 Q N 6.285 125.680 119.800 -0.676 0.000 2.372 165 Q HA 0.244 4.585 4.340 0.001 0.000 0.259 165 Q C 0.873 176.628 176.000 -0.408 0.000 0.993 165 Q CA -0.670 54.962 55.803 -0.285 0.000 0.854 165 Q CB 0.863 29.577 28.738 -0.040 0.000 1.231 165 Q HN 0.964 nan 8.270 nan 0.000 0.462 166 R N 1.324 121.772 120.500 -0.088 0.000 2.115 166 R HA 0.051 4.392 4.340 0.001 0.000 0.230 166 R C 0.323 176.676 176.300 0.088 0.000 1.111 166 R CA 0.866 56.971 56.100 0.008 0.000 0.976 166 R CB 0.236 30.586 30.300 0.083 0.000 0.870 166 R HN 0.262 nan 8.270 nan 0.000 0.445 167 S N -1.041 114.756 115.700 0.162 0.000 2.572 167 S HA 0.466 4.937 4.470 0.001 0.000 0.274 167 S C -1.856 172.908 174.600 0.273 0.000 1.150 167 S CA -0.818 57.546 58.200 0.273 0.000 0.944 167 S CB 1.836 65.221 63.200 0.308 0.000 1.071 167 S HN 0.343 nan 8.310 nan 0.000 0.479 168 C N 4.500 123.904 119.300 0.173 0.000 2.432 168 C HA 0.554 5.015 4.460 0.001 0.000 0.334 168 C C -0.927 173.804 174.990 -0.430 0.000 1.155 168 C CA -0.681 58.366 59.018 0.049 0.000 1.335 168 C CB 0.594 28.503 27.740 0.281 0.000 1.964 168 C HN 0.946 nan 8.230 nan 0.000 0.444 169 D N 4.379 124.685 120.400 -0.156 0.000 2.374 169 D HA 0.148 4.789 4.640 0.001 0.000 0.240 169 D C 1.077 177.420 176.300 0.071 0.000 1.229 169 D CA 0.086 54.065 54.000 -0.035 0.000 0.895 169 D CB 1.245 42.264 40.800 0.365 0.000 1.046 169 D HN 0.435 nan 8.370 nan 0.000 0.498 170 V N 4.550 124.473 119.914 0.015 0.000 2.343 170 V HA -0.203 3.918 4.120 0.001 0.000 0.247 170 V C 1.990 178.201 176.094 0.195 0.000 1.051 170 V CA 1.333 63.669 62.300 0.061 0.000 1.036 170 V CB -0.754 31.038 31.823 -0.052 0.000 0.654 170 V HN 0.546 nan 8.190 nan 0.000 0.451 171 F N -0.417 119.638 119.950 0.175 0.000 2.098 171 F HA -0.089 4.439 4.527 0.001 0.000 0.294 171 F C 1.976 177.866 175.800 0.150 0.000 1.107 171 F CA 1.699 59.794 58.000 0.159 0.000 1.234 171 F CB -0.032 39.009 39.000 0.069 0.000 1.002 171 F HN 0.030 nan 8.300 nan 0.000 0.472 172 L N -0.226 121.155 121.223 0.263 0.000 2.130 172 L HA 0.243 4.584 4.340 0.001 0.000 0.200 172 L C 2.600 179.621 176.870 0.250 0.000 1.075 172 L CA 1.803 56.770 54.840 0.210 0.000 0.768 172 L CB -1.480 40.763 42.059 0.308 0.000 0.933 172 L HN 0.209 nan 8.230 nan 0.000 0.451 173 G N -0.748 108.195 108.800 0.239 0.000 2.414 173 G HA2 -0.240 3.720 3.960 0.001 0.000 0.215 173 G HA3 -0.240 3.720 3.960 0.001 0.000 0.215 173 G C 1.593 176.621 174.900 0.213 0.000 1.188 173 G CA 0.831 46.069 45.100 0.230 0.000 0.783 173 G HN 0.277 nan 8.290 nan 0.000 0.537 174 L N 1.971 123.259 121.223 0.108 0.000 2.010 174 L HA -0.080 4.261 4.340 0.001 0.000 0.219 174 L C 0.145 176.925 176.870 -0.150 0.000 1.077 174 L CA 2.401 57.227 54.840 -0.023 0.000 0.773 174 L CB -1.171 40.839 42.059 -0.083 0.000 0.892 174 L HN 0.135 nan 8.230 nan 0.000 0.436 175 P HA -0.186 nan 4.420 nan 0.000 0.216 175 P C 1.476 178.543 177.300 -0.388 0.000 1.150 175 P CA 1.715 64.511 63.100 -0.506 0.000 0.843 175 P CB -0.139 31.177 31.700 -0.639 0.000 0.787 176 F N -0.529 119.318 119.950 -0.173 0.000 2.149 176 F HA -0.072 4.456 4.527 0.002 0.000 0.294 176 F C 1.967 177.707 175.800 -0.100 0.000 1.095 176 F CA 1.409 59.341 58.000 -0.114 0.000 1.276 176 F CB -1.351 37.620 39.000 -0.048 0.000 1.023 176 F HN -0.099 nan 8.300 nan 0.000 0.480 177 N N 0.293 119.080 118.700 0.145 0.000 2.364 177 N HA -0.113 4.628 4.740 0.001 0.000 0.183 177 N C 1.656 177.197 175.510 0.051 0.000 1.022 177 N CA 0.887 54.012 53.050 0.125 0.000 0.883 177 N CB -0.142 38.470 38.487 0.208 0.000 0.965 177 N HN 0.250 nan 8.380 nan 0.000 0.438 178 I N 0.434 120.927 120.570 -0.128 0.000 2.480 178 I HA -0.063 4.107 4.170 0.001 0.000 0.251 178 I C 2.300 178.144 176.117 -0.455 0.000 1.124 178 I CA 0.362 61.498 61.300 -0.273 0.000 1.444 178 I CB -0.046 37.662 38.000 -0.485 0.000 1.098 178 I HN 0.135 nan 8.210 nan 0.000 0.428 179 A N -0.561 122.016 122.820 -0.404 0.000 1.968 179 A HA -0.165 4.156 4.320 0.001 0.000 0.217 179 A C 2.420 179.862 177.584 -0.237 0.000 1.169 179 A CA 1.779 53.558 52.037 -0.429 0.000 0.638 179 A CB -0.645 18.185 19.000 -0.282 0.000 0.812 179 A HN 0.335 nan 8.150 nan 0.000 0.446 180 S N -1.435 114.165 115.700 -0.167 0.000 2.353 180 S HA -0.187 4.284 4.470 0.001 0.000 0.222 180 S C 1.897 176.318 174.600 -0.298 0.000 1.035 180 S CA 1.755 59.859 58.200 -0.160 0.000 1.025 180 S CB -0.503 62.640 63.200 -0.096 0.000 0.902 180 S HN 0.624 nan 8.310 nan 0.000 0.440 181 Y N 1.420 121.480 120.300 -0.400 0.000 2.242 181 Y HA 0.094 4.645 4.550 0.001 0.000 0.291 181 Y C 2.646 178.183 175.900 -0.604 0.000 1.137 181 Y CA 0.806 58.545 58.100 -0.602 0.000 1.181 181 Y CB -0.715 37.228 38.460 -0.861 0.000 0.989 181 Y HN 0.355 nan 8.280 nan 0.000 0.527 182 A N -0.361 122.144 122.820 -0.525 0.000 1.898 182 A HA -0.161 4.160 4.320 0.001 0.000 0.216 182 A C 2.130 179.793 177.584 0.132 0.000 1.181 182 A CA 1.534 53.407 52.037 -0.272 0.000 0.620 182 A CB -0.957 17.732 19.000 -0.518 0.000 0.819 182 A HN 0.412 nan 8.150 nan 0.000 0.442 183 L N -0.903 120.396 121.223 0.126 0.000 2.093 183 L HA -0.046 4.295 4.340 0.001 0.000 0.208 183 L C 2.168 179.046 176.870 0.012 0.000 1.085 183 L CA 1.596 56.490 54.840 0.090 0.000 0.755 183 L CB -0.570 41.429 42.059 -0.100 0.000 0.904 183 L HN 0.335 nan 8.230 nan 0.000 0.435 184 L N -1.303 119.893 121.223 -0.044 0.000 2.017 184 L HA -0.159 4.182 4.340 0.001 0.000 0.208 184 L C 2.401 179.327 176.870 0.093 0.000 1.073 184 L CA 1.802 56.636 54.840 -0.010 0.000 0.745 184 L CB -0.688 41.328 42.059 -0.071 0.000 0.894 184 L HN 0.110 nan 8.230 nan 0.000 0.432 185 V N -0.573 119.420 119.914 0.131 0.000 2.255 185 V HA -0.369 3.752 4.120 0.001 0.000 0.247 185 V C 2.430 178.575 176.094 0.084 0.000 1.051 185 V CA 2.218 64.624 62.300 0.176 0.000 1.018 185 V CB -0.961 30.957 31.823 0.159 0.000 0.641 185 V HN 0.552 nan 8.190 nan 0.000 0.445 186 H N -0.574 118.544 119.070 0.079 0.000 2.319 186 H HA -0.206 4.350 4.556 0.001 0.000 0.297 186 H C 2.303 177.645 175.328 0.023 0.000 1.097 186 H CA 2.477 58.564 56.048 0.065 0.000 1.285 186 H CB -0.338 29.467 29.762 0.072 0.000 1.368 186 H HN 0.327 nan 8.280 nan 0.000 0.495 187 M N -0.825 118.820 119.600 0.076 0.000 2.067 187 M HA -0.204 4.276 4.480 0.001 0.000 0.260 187 M C 2.184 178.495 176.300 0.018 0.000 1.069 187 M CA 1.449 56.707 55.300 -0.069 0.000 1.117 187 M CB -0.125 32.304 32.600 -0.285 0.000 1.334 187 M HN 0.257 nan 8.290 nan 0.000 0.407 188 M N 0.053 119.651 119.600 -0.003 0.000 2.086 188 M HA -0.134 4.347 4.480 0.001 0.000 0.261 188 M C 2.562 178.839 176.300 -0.037 0.000 1.067 188 M CA 1.869 57.132 55.300 -0.062 0.000 1.116 188 M CB -1.146 31.358 32.600 -0.160 0.000 1.348 188 M HN 0.397 nan 8.290 nan 0.000 0.407 189 A N -0.191 122.626 122.820 -0.004 0.000 1.902 189 A HA -0.238 4.082 4.320 0.001 0.000 0.217 189 A C 2.091 179.688 177.584 0.021 0.000 1.181 189 A CA 1.951 53.987 52.037 -0.000 0.000 0.623 189 A CB -0.906 18.091 19.000 -0.006 0.000 0.818 189 A HN 0.625 nan 8.150 nan 0.000 0.443 190 Q N -1.202 118.632 119.800 0.057 0.000 2.124 190 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 190 Q C 2.092 178.130 176.000 0.063 0.000 0.977 190 Q CA 1.579 57.431 55.803 0.081 0.000 0.850 190 Q CB -0.105 28.724 28.738 0.151 0.000 0.901 190 Q HN 0.603 nan 8.270 nan 0.000 0.429 191 Q N -0.724 119.112 119.800 0.060 0.000 2.172 191 Q HA -0.075 4.266 4.340 0.001 0.000 0.200 191 Q C 1.771 177.765 176.000 -0.010 0.000 0.964 191 Q CA 1.000 56.819 55.803 0.025 0.000 0.855 191 Q CB -0.033 28.713 28.738 0.013 0.000 0.918 191 Q HN 0.446 nan 8.270 nan 0.000 0.444 192 C N 0.824 120.112 119.300 -0.020 0.000 2.754 192 C HA 0.112 4.573 4.460 0.001 0.000 0.276 192 C C 0.201 175.179 174.990 -0.020 0.000 1.264 192 C CA -0.627 58.371 59.018 -0.033 0.000 1.700 192 C CB -0.520 27.183 27.740 -0.061 0.000 1.885 192 C HN 0.472 nan 8.230 nan 0.000 0.607 193 D N 0.861 121.257 120.400 -0.006 0.000 2.837 193 D HA -0.149 4.492 4.640 0.001 0.000 0.230 193 D C -0.107 176.192 176.300 -0.001 0.000 1.152 193 D CA 0.833 54.833 54.000 -0.001 0.000 0.736 193 D CB -0.955 39.842 40.800 -0.005 0.000 1.084 193 D HN 0.473 nan 8.370 nan 0.000 0.429 194 L N -0.104 121.118 121.223 -0.002 0.000 2.376 194 L HA 0.384 4.725 4.340 0.001 0.000 0.267 194 L C 1.143 178.018 176.870 0.009 0.000 1.035 194 L CA -0.792 54.048 54.840 0.001 0.000 0.800 194 L CB 0.962 43.018 42.059 -0.005 0.000 1.290 194 L HN -0.214 nan 8.230 nan 0.000 0.462 195 E N 0.498 120.705 120.200 0.012 0.000 2.227 195 E HA 0.360 4.711 4.350 0.001 0.000 0.268 195 E C -0.929 175.672 176.600 0.002 0.000 0.990 195 E CA -0.596 55.812 56.400 0.013 0.000 0.856 195 E CB 2.393 32.106 29.700 0.022 0.000 1.159 195 E HN 0.329 nan 8.360 nan 0.000 0.401 196 V N -0.844 119.053 119.914 -0.029 0.000 2.649 196 V HA 0.697 4.818 4.120 0.001 0.000 0.292 196 V C 0.557 176.662 176.094 0.018 0.000 1.055 196 V CA -0.087 62.177 62.300 -0.060 0.000 1.023 196 V CB 1.059 32.726 31.823 -0.261 0.000 0.992 196 V HN 0.715 nan 8.190 nan 0.000 0.480 197 G N 2.542 111.379 108.800 0.062 0.000 3.271 197 G HA2 0.431 4.391 3.960 0.001 0.000 0.174 197 G HA3 0.431 4.391 3.960 0.001 0.000 0.174 197 G C -0.842 174.131 174.900 0.122 0.000 1.385 197 G CA -0.425 44.736 45.100 0.101 0.000 0.979 197 G HN 0.709 nan 8.290 nan 0.000 0.610 198 D N -0.437 120.049 120.400 0.144 0.000 2.181 198 D HA 0.453 5.094 4.640 0.001 0.000 0.248 198 D C -1.371 175.075 176.300 0.244 0.000 1.020 198 D CA -0.268 53.828 54.000 0.161 0.000 0.891 198 D CB 2.180 43.034 40.800 0.091 0.000 1.187 198 D HN 0.060 nan 8.370 nan 0.000 0.443 199 F N 2.357 122.399 119.950 0.153 0.000 2.361 199 F HA 0.364 4.892 4.527 0.001 0.000 0.364 199 F C -0.979 174.965 175.800 0.240 0.000 1.117 199 F CA -0.765 57.340 58.000 0.175 0.000 1.071 199 F CB 0.749 39.843 39.000 0.157 0.000 1.188 199 F HN -0.025 nan 8.300 nan 0.000 0.464 200 V N 7.029 126.685 119.914 -0.429 0.000 2.350 200 V HA 0.128 4.249 4.120 0.001 0.000 0.276 200 V C -0.767 174.915 176.094 -0.686 0.000 1.028 200 V CA -0.732 61.314 62.300 -0.422 0.000 0.860 200 V CB 0.739 32.417 31.823 -0.241 0.000 0.990 200 V HN 0.842 nan 8.190 nan 0.000 0.453 201 W N 4.567 125.487 121.300 -0.633 0.000 2.433 201 W HA 0.648 5.309 4.660 0.001 0.000 0.315 201 W C -0.137 176.234 176.519 -0.247 0.000 1.087 201 W CA -0.063 57.015 57.345 -0.445 0.000 1.205 201 W CB 1.599 30.968 29.460 -0.152 0.000 1.288 201 W HN 0.533 nan 8.180 nan 0.000 0.504 202 T N 4.827 118.797 114.554 -0.975 0.000 2.848 202 T HA 0.605 4.956 4.350 0.001 0.000 0.285 202 T C -0.203 173.554 174.700 -1.573 0.000 0.995 202 T CA -0.528 61.021 62.100 -0.918 0.000 0.970 202 T CB 1.357 69.954 68.868 -0.452 0.000 0.976 202 T HN 0.608 nan 8.240 nan 0.000 0.441 203 G N 0.856 108.836 108.800 -1.366 0.000 2.453 203 G HA2 0.640 4.600 3.960 0.001 0.000 0.323 203 G HA3 0.640 4.600 3.960 0.001 0.000 0.323 203 G C 0.433 174.925 174.900 -0.681 0.000 1.198 203 G CA -0.543 43.906 45.100 -1.085 0.000 0.959 203 G HN 0.815 nan 8.290 nan 0.000 0.482 204 G N -0.308 108.163 108.800 -0.547 0.000 3.142 204 G HA2 0.212 4.172 3.960 0.001 0.000 0.178 204 G HA3 0.212 4.172 3.960 0.001 0.000 0.178 204 G C -0.181 174.794 174.900 0.126 0.000 1.941 204 G CA 0.005 44.965 45.100 -0.234 0.000 0.902 204 G HN 0.569 nan 8.290 nan 0.000 0.517 205 D N 1.275 121.877 120.400 0.336 0.000 2.344 205 D HA 0.278 4.918 4.640 0.001 0.000 0.253 205 D C -0.521 175.981 176.300 0.336 0.000 1.255 205 D CA 0.169 54.399 54.000 0.383 0.000 0.894 205 D CB 0.217 41.192 40.800 0.292 0.000 1.067 205 D HN -0.009 nan 8.370 nan 0.000 0.492 206 T N 5.824 120.535 114.554 0.262 0.000 2.770 206 T HA 0.296 4.647 4.350 0.001 0.000 0.297 206 T C -0.093 174.686 174.700 0.133 0.000 0.997 206 T CA -0.719 61.484 62.100 0.172 0.000 0.949 206 T CB 0.655 69.646 68.868 0.206 0.000 0.941 206 T HN 0.436 nan 8.240 nan 0.000 0.457 207 H N 1.723 120.812 119.070 0.031 0.000 2.946 207 H HA 0.686 5.243 4.556 0.001 0.000 0.365 207 H C -1.805 173.486 175.328 -0.062 0.000 1.197 207 H CA -1.417 54.594 56.048 -0.062 0.000 1.131 207 H CB 1.233 30.888 29.762 -0.178 0.000 1.849 207 H HN 0.244 nan 8.280 nan 0.000 0.555 208 L N 2.279 123.527 121.223 0.042 0.000 2.325 208 L HA 0.287 4.628 4.340 0.001 0.000 0.281 208 L C -0.883 175.977 176.870 -0.016 0.000 1.004 208 L CA -0.787 54.096 54.840 0.072 0.000 0.823 208 L CB 0.565 42.661 42.059 0.063 0.000 1.236 208 L HN 0.564 nan 8.230 nan 0.000 0.415 209 Y N 1.717 122.027 120.300 0.016 0.000 2.397 209 Y HA 0.015 4.566 4.550 0.002 0.000 0.335 209 Y C 1.925 177.737 175.900 -0.147 0.000 1.213 209 Y CA 0.625 58.630 58.100 -0.158 0.000 1.391 209 Y CB 0.921 39.077 38.460 -0.506 0.000 1.293 209 Y HN 0.697 nan 8.280 nan 0.000 0.557 210 S N 1.116 116.859 115.700 0.072 0.000 2.402 210 S HA -0.222 4.248 4.470 0.001 0.000 0.233 210 S C 1.309 175.933 174.600 0.041 0.000 1.030 210 S CA 1.619 59.847 58.200 0.047 0.000 1.003 210 S CB -0.412 62.818 63.200 0.050 0.000 0.813 210 S HN 0.784 nan 8.310 nan 0.000 0.477 211 N N 0.319 119.029 118.700 0.016 0.000 2.362 211 N HA 0.004 4.745 4.740 0.001 0.000 0.204 211 N C 0.301 175.897 175.510 0.143 0.000 1.166 211 N CA 0.313 53.388 53.050 0.041 0.000 0.831 211 N CB -0.631 37.872 38.487 0.026 0.000 1.008 211 N HN 0.555 nan 8.380 nan 0.000 0.472 212 H N -1.194 117.866 119.070 -0.018 0.000 3.058 212 H HA 0.279 4.835 4.556 0.001 0.000 0.266 212 H C 1.046 176.260 175.328 -0.189 0.000 1.135 212 H CA -0.514 55.423 56.048 -0.185 0.000 1.174 212 H CB 0.578 30.250 29.762 -0.150 0.000 1.581 212 H HN 0.010 nan 8.280 nan 0.000 0.553 213 M N 0.897 120.529 119.600 0.055 0.000 2.080 213 M HA -0.159 4.321 4.480 0.001 0.000 0.260 213 M C 1.226 177.601 176.300 0.125 0.000 1.068 213 M CA 1.446 56.795 55.300 0.081 0.000 1.109 213 M CB -0.537 32.142 32.600 0.132 0.000 1.342 213 M HN 0.307 nan 8.290 nan 0.000 0.405 214 D N 0.009 120.451 120.400 0.070 0.000 2.084 214 D HA -0.138 4.503 4.640 0.001 0.000 0.196 214 D C 2.133 178.433 176.300 0.000 0.000 0.985 214 D CA 1.149 55.190 54.000 0.067 0.000 0.826 214 D CB -0.422 40.397 40.800 0.032 0.000 0.978 214 D HN 0.346 nan 8.370 nan 0.000 0.456 215 Q N 0.153 119.868 119.800 -0.141 0.000 2.096 215 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 215 Q C 2.219 178.146 176.000 -0.122 0.000 0.982 215 Q CA 1.929 57.589 55.803 -0.237 0.000 0.850 215 Q CB -0.841 27.499 28.738 -0.664 0.000 0.901 215 Q HN 0.388 nan 8.270 nan 0.000 0.422 216 T N -0.534 113.906 114.554 -0.189 0.000 2.746 216 T HA -0.216 4.135 4.350 0.001 0.000 0.267 216 T C 1.539 176.173 174.700 -0.111 0.000 1.039 216 T CA 1.299 63.369 62.100 -0.050 0.000 1.142 216 T CB -0.233 68.614 68.868 -0.035 0.000 0.866 216 T HN 0.405 nan 8.240 nan 0.000 0.444 217 H N 0.028 119.105 119.070 0.012 0.000 2.462 217 H HA 0.105 4.662 4.556 0.001 0.000 0.292 217 H C 2.214 177.550 175.328 0.013 0.000 1.049 217 H CA 1.257 57.310 56.048 0.009 0.000 1.334 217 H CB -0.129 29.632 29.762 -0.001 0.000 1.404 217 H HN 0.331 nan 8.280 nan 0.000 0.544 218 L N 1.288 122.583 121.223 0.120 0.000 2.027 218 L HA -0.147 4.194 4.340 0.001 0.000 0.206 218 L C 2.608 179.510 176.870 0.053 0.000 1.074 218 L CA 1.616 56.503 54.840 0.078 0.000 0.745 218 L CB -0.621 41.480 42.059 0.070 0.000 0.898 218 L HN 0.114 nan 8.230 nan 0.000 0.433 219 Q N -1.143 118.705 119.800 0.080 0.000 2.084 219 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 219 Q C 2.140 178.139 176.000 -0.002 0.000 0.978 219 Q CA 1.770 57.609 55.803 0.059 0.000 0.844 219 Q CB -0.215 28.626 28.738 0.173 0.000 0.898 219 Q HN 0.436 nan 8.270 nan 0.000 0.426 220 L N 0.671 121.897 121.223 0.005 0.000 2.265 220 L HA -0.104 4.236 4.340 0.001 0.000 0.215 220 L C 2.128 178.996 176.870 -0.005 0.000 1.117 220 L CA 1.915 56.747 54.840 -0.013 0.000 0.782 220 L CB -0.522 41.520 42.059 -0.028 0.000 0.914 220 L HN 0.326 nan 8.230 nan 0.000 0.441 221 S N -1.851 113.849 115.700 0.001 0.000 2.593 221 S HA 0.121 4.592 4.470 0.001 0.000 0.217 221 S C 0.852 175.434 174.600 -0.029 0.000 0.966 221 S CA -0.382 57.820 58.200 0.004 0.000 0.914 221 S CB -0.144 63.069 63.200 0.023 0.000 0.776 221 S HN 0.334 nan 8.310 nan 0.000 0.523 222 R N 1.039 121.484 120.500 -0.092 0.000 2.604 222 R HA 0.546 4.887 4.340 0.001 0.000 0.287 222 R C -0.923 175.306 176.300 -0.119 0.000 0.970 222 R CA -0.740 55.240 56.100 -0.201 0.000 0.946 222 R CB 0.625 30.569 30.300 -0.592 0.000 1.127 222 R HN 0.078 nan 8.270 nan 0.000 0.473 223 E N 2.827 123.011 120.200 -0.027 0.000 2.200 223 E HA 0.255 4.605 4.350 0.001 0.000 0.283 223 E C -2.300 174.396 176.600 0.160 0.000 1.015 223 E CA -2.608 53.834 56.400 0.070 0.000 0.819 223 E CB 1.163 30.928 29.700 0.108 0.000 1.081 223 E HN 0.253 nan 8.360 nan 0.000 0.397 224 P HA 0.090 nan 4.420 nan 0.000 0.269 224 P C -0.160 177.220 177.300 0.132 0.000 1.209 224 P CA 0.156 63.327 63.100 0.120 0.000 0.776 224 P CB 0.744 32.494 31.700 0.084 0.000 0.876 225 R N 2.753 123.329 120.500 0.126 0.000 2.700 225 R HA 0.530 4.871 4.340 0.001 0.000 0.253 225 R C -2.174 174.168 176.300 0.070 0.000 1.091 225 R CA -1.837 54.305 56.100 0.070 0.000 1.104 225 R CB -0.415 29.894 30.300 0.015 0.000 1.202 225 R HN 0.349 nan 8.270 nan 0.000 0.532 226 P HA 0.059 nan 4.420 nan 0.000 0.275 226 P C -0.722 176.630 177.300 0.086 0.000 1.227 226 P CA -0.506 62.632 63.100 0.063 0.000 0.781 226 P CB 0.392 32.120 31.700 0.047 0.000 0.906 227 L N 5.796 127.074 121.223 0.091 0.000 2.490 227 L HA 0.190 4.531 4.340 0.001 0.000 0.274 227 L C -1.766 175.175 176.870 0.117 0.000 1.201 227 L CA -1.181 53.722 54.840 0.106 0.000 0.869 227 L CB -0.871 41.244 42.059 0.093 0.000 1.123 227 L HN 0.375 nan 8.230 nan 0.000 0.484 228 P HA 0.158 nan 4.420 nan 0.000 0.274 228 P C -1.271 176.083 177.300 0.090 0.000 1.260 228 P CA -0.410 62.760 63.100 0.116 0.000 0.793 228 P CB 0.495 32.245 31.700 0.082 0.000 1.048 229 K N 0.441 120.861 120.400 0.033 0.000 2.270 229 K HA 0.472 4.793 4.320 0.001 0.000 0.255 229 K C -0.482 176.052 176.600 -0.109 0.000 0.936 229 K CA -0.818 55.473 56.287 0.006 0.000 0.809 229 K CB 1.493 33.998 32.500 0.008 0.000 1.131 229 K HN 0.459 nan 8.250 nan 0.000 0.427 230 L N 4.159 125.273 121.223 -0.181 0.000 2.289 230 L HA 0.431 4.772 4.340 0.001 0.000 0.285 230 L C -0.928 175.822 176.870 -0.200 0.000 1.049 230 L CA -0.725 53.890 54.840 -0.374 0.000 0.804 230 L CB 0.669 42.274 42.059 -0.757 0.000 1.195 230 L HN 0.455 nan 8.230 nan 0.000 0.428 231 I N 6.488 126.963 120.570 -0.159 0.000 2.389 231 I HA 0.371 4.542 4.170 0.001 0.000 0.288 231 I C 0.015 176.080 176.117 -0.088 0.000 0.999 231 I CA -0.489 60.757 61.300 -0.090 0.000 1.129 231 I CB 1.692 39.649 38.000 -0.073 0.000 1.288 231 I HN 0.485 nan 8.210 nan 0.000 0.444 232 I N 6.234 126.762 120.570 -0.069 0.000 2.321 232 I HA 0.275 4.446 4.170 0.001 0.000 0.291 232 I C 1.068 177.116 176.117 -0.115 0.000 0.998 232 I CA -0.364 60.859 61.300 -0.128 0.000 1.227 232 I CB 1.201 39.163 38.000 -0.063 0.000 1.368 232 I HN 0.467 nan 8.210 nan 0.000 0.466 233 K N 5.571 125.876 120.400 -0.159 0.000 2.437 233 K HA 0.246 4.567 4.320 0.001 0.000 0.198 233 K C 0.302 176.836 176.600 -0.111 0.000 1.024 233 K CA 0.031 56.247 56.287 -0.117 0.000 1.148 233 K CB 0.418 32.846 32.500 -0.119 0.000 0.860 233 K HN 0.488 nan 8.250 nan 0.000 0.515 234 R N 0.450 120.877 120.500 -0.121 0.000 2.712 234 R HA 0.191 4.531 4.340 0.001 0.000 0.272 234 R C -1.876 174.358 176.300 -0.110 0.000 1.032 234 R CA -0.761 55.268 56.100 -0.118 0.000 0.874 234 R CB 1.249 31.457 30.300 -0.152 0.000 1.256 234 R HN -0.141 nan 8.270 nan 0.000 0.468 235 K N 2.840 123.168 120.400 -0.120 0.000 2.592 235 K HA 0.398 4.719 4.320 0.001 0.000 0.212 235 K C -2.407 174.072 176.600 -0.203 0.000 1.013 235 K CA -1.731 54.483 56.287 -0.122 0.000 1.034 235 K CB 1.151 33.615 32.500 -0.060 0.000 1.292 235 K HN 0.309 nan 8.250 nan 0.000 0.521 236 P HA -0.037 nan 4.420 nan 0.000 0.270 236 P C 0.079 177.234 177.300 -0.241 0.000 1.221 236 P CA -0.114 62.750 63.100 -0.394 0.000 0.788 236 P CB 0.651 31.912 31.700 -0.733 0.000 0.904 237 E N -0.560 119.544 120.200 -0.160 0.000 2.482 237 E HA 0.016 4.367 4.350 0.001 0.000 0.196 237 E C 0.565 177.123 176.600 -0.071 0.000 1.047 237 E CA 0.685 57.032 56.400 -0.088 0.000 0.869 237 E CB 0.148 29.819 29.700 -0.050 0.000 0.836 237 E HN 0.530 nan 8.360 nan 0.000 0.520 238 S N -1.075 114.561 115.700 -0.107 0.000 2.615 238 S HA 0.244 4.715 4.470 0.001 0.000 0.269 238 S C 0.381 174.902 174.600 -0.132 0.000 1.161 238 S CA -0.800 57.356 58.200 -0.074 0.000 0.817 238 S CB 0.790 64.011 63.200 0.034 0.000 1.131 238 S HN 0.006 nan 8.310 nan 0.000 0.467 239 I N 0.401 120.863 120.570 -0.181 0.000 2.614 239 I HA 0.086 4.256 4.170 0.001 0.000 0.258 239 I C 0.691 176.683 176.117 -0.208 0.000 1.189 239 I CA 1.258 62.469 61.300 -0.148 0.000 1.462 239 I CB -0.151 37.639 38.000 -0.349 0.000 1.092 239 I HN 0.670 nan 8.210 nan 0.000 0.442 240 F N 0.049 120.101 119.950 0.170 0.000 2.797 240 F HA 0.075 4.603 4.527 0.002 0.000 0.302 240 F C 1.368 177.245 175.800 0.129 0.000 1.130 240 F CA 0.306 58.400 58.000 0.156 0.000 1.387 240 F CB -0.458 38.604 39.000 0.104 0.000 1.107 240 F HN 0.084 nan 8.300 nan 0.000 0.577 241 D N -2.086 118.398 120.400 0.140 0.000 2.369 241 D HA 0.030 4.671 4.640 0.001 0.000 0.211 241 D C 0.014 176.280 176.300 -0.057 0.000 1.077 241 D CA 0.150 54.159 54.000 0.015 0.000 0.842 241 D CB 0.064 40.810 40.800 -0.090 0.000 0.947 241 D HN 0.079 nan 8.370 nan 0.000 0.509 242 Y N 1.129 121.476 120.300 0.079 0.000 2.379 242 Y HA 0.298 4.848 4.550 0.001 0.000 0.337 242 Y C 1.001 176.976 175.900 0.126 0.000 1.238 242 Y CA 0.030 58.168 58.100 0.062 0.000 1.405 242 Y CB 0.610 39.167 38.460 0.163 0.000 1.310 242 Y HN -0.329 nan 8.280 nan 0.000 0.569 243 R N 1.381 122.020 120.500 0.233 0.000 2.854 243 R HA 0.242 4.583 4.340 0.001 0.000 0.271 243 R C 0.335 176.813 176.300 0.296 0.000 0.996 243 R CA -0.829 55.419 56.100 0.247 0.000 0.961 243 R CB 0.846 31.240 30.300 0.157 0.000 1.182 243 R HN 0.698 nan 8.270 nan 0.000 0.479 244 F N 1.868 121.951 119.950 0.222 0.000 2.161 244 F HA -0.166 4.362 4.527 0.002 0.000 0.300 244 F C 1.311 177.232 175.800 0.201 0.000 1.089 244 F CA 1.849 59.964 58.000 0.191 0.000 1.282 244 F CB 0.223 39.268 39.000 0.075 0.000 1.010 244 F HN 0.567 nan 8.300 nan 0.000 0.485 245 E N 0.205 120.388 120.200 -0.029 0.000 2.409 245 E HA -0.138 4.213 4.350 0.001 0.000 0.198 245 E C 1.595 178.074 176.600 -0.201 0.000 1.024 245 E CA 0.980 57.307 56.400 -0.122 0.000 0.861 245 E CB -0.476 29.232 29.700 0.013 0.000 0.788 245 E HN 0.440 nan 8.360 nan 0.000 0.521 246 D N -0.623 119.606 120.400 -0.285 0.000 2.348 246 D HA -0.042 4.598 4.640 0.001 0.000 0.216 246 D C -0.320 175.598 176.300 -0.637 0.000 0.970 246 D CA 0.581 54.298 54.000 -0.471 0.000 0.889 246 D CB 0.114 40.565 40.800 -0.581 0.000 0.912 246 D HN 0.128 nan 8.370 nan 0.000 0.524 247 F N 0.335 120.136 119.950 -0.248 0.000 2.469 247 F HA 0.451 4.978 4.527 0.001 0.000 0.332 247 F C 0.453 176.055 175.800 -0.330 0.000 1.103 247 F CA -1.068 56.750 58.000 -0.303 0.000 0.979 247 F CB 1.754 40.523 39.000 -0.385 0.000 1.137 247 F HN -0.400 nan 8.300 nan 0.000 0.463 248 E N 2.342 122.489 120.200 -0.087 0.000 2.292 248 E HA 0.591 4.941 4.350 0.001 0.000 0.272 248 E C -1.888 174.618 176.600 -0.158 0.000 0.881 248 E CA -0.649 55.676 56.400 -0.125 0.000 0.754 248 E CB 1.940 31.580 29.700 -0.101 0.000 1.201 248 E HN 0.537 nan 8.360 nan 0.000 0.425 249 I N 3.202 123.678 120.570 -0.157 0.000 2.377 249 I HA 0.382 4.553 4.170 0.001 0.000 0.293 249 I C -0.912 175.160 176.117 -0.075 0.000 0.987 249 I CA -0.168 61.025 61.300 -0.179 0.000 1.185 249 I CB 0.974 38.825 38.000 -0.249 0.000 1.341 249 I HN 0.445 nan 8.210 nan 0.000 0.455 250 E N 5.069 125.237 120.200 -0.053 0.000 2.266 250 E HA 0.504 4.855 4.350 0.001 0.000 0.268 250 E C 0.099 176.721 176.600 0.036 0.000 0.879 250 E CA -0.345 56.053 56.400 -0.004 0.000 0.762 250 E CB 1.779 31.471 29.700 -0.014 0.000 1.199 250 E HN 0.855 nan 8.360 nan 0.000 0.422 251 G N 2.193 111.024 108.800 0.052 0.000 2.182 251 G HA2 -0.305 3.656 3.960 0.001 0.000 0.248 251 G HA3 -0.305 3.656 3.960 0.001 0.000 0.248 251 G C -0.585 174.387 174.900 0.121 0.000 1.042 251 G CA 0.221 45.358 45.100 0.061 0.000 0.775 251 G HN 0.420 nan 8.290 nan 0.000 0.501 252 Y N 1.054 121.336 120.300 -0.030 0.000 2.367 252 Y HA 0.565 5.115 4.550 0.001 0.000 0.342 252 Y C -0.263 175.611 175.900 -0.043 0.000 0.979 252 Y CA -1.768 56.310 58.100 -0.037 0.000 1.161 252 Y CB 1.592 40.024 38.460 -0.048 0.000 1.155 252 Y HN 0.135 nan 8.280 nan 0.000 0.503 253 D N 8.832 129.016 120.400 -0.361 0.000 2.400 253 D HA 0.337 4.978 4.640 0.001 0.000 0.272 253 D C -2.999 173.011 176.300 -0.484 0.000 1.220 253 D CA -1.852 51.922 54.000 -0.377 0.000 0.897 253 D CB 1.096 41.779 40.800 -0.194 0.000 1.134 253 D HN 0.234 nan 8.370 nan 0.000 0.507 254 P HA 0.225 nan 4.420 nan 0.000 0.282 254 P C 0.053 177.210 177.300 -0.239 0.000 1.259 254 P CA -0.409 62.413 63.100 -0.463 0.000 0.826 254 P CB 1.188 32.535 31.700 -0.588 0.000 1.064 255 H N 0.200 119.181 119.070 -0.147 0.000 2.703 255 H HA 0.144 4.701 4.556 0.001 0.000 0.377 255 H C -1.791 173.489 175.328 -0.080 0.000 1.392 255 H CA -0.889 55.108 56.048 -0.084 0.000 1.458 255 H CB -0.597 29.141 29.762 -0.039 0.000 1.529 255 H HN 0.313 nan 8.280 nan 0.000 0.619 256 P HA 0.020 nan 4.420 nan 0.000 0.272 256 P C 0.220 177.555 177.300 0.058 0.000 1.223 256 P CA -0.187 62.944 63.100 0.052 0.000 0.784 256 P CB 0.242 31.976 31.700 0.057 0.000 0.923 257 G N 1.387 110.217 108.800 0.050 0.000 2.614 257 G HA2 0.397 4.358 3.960 0.001 0.000 0.239 257 G HA3 0.397 4.358 3.960 0.001 0.000 0.239 257 G C -0.572 174.383 174.900 0.092 0.000 1.240 257 G CA -0.400 44.740 45.100 0.066 0.000 0.842 257 G HN 0.423 nan 8.290 nan 0.000 0.584 258 I N 1.607 122.252 120.570 0.126 0.000 2.468 258 I HA 0.268 4.438 4.170 0.001 0.000 0.285 258 I C -0.148 176.094 176.117 0.208 0.000 1.039 258 I CA -1.033 60.373 61.300 0.177 0.000 1.074 258 I CB 2.024 40.189 38.000 0.275 0.000 1.228 258 I HN 0.409 nan 8.210 nan 0.000 0.436 259 K N 5.134 125.620 120.400 0.143 0.000 2.118 259 K HA 0.898 5.219 4.320 0.001 0.000 0.267 259 K C -0.784 175.876 176.600 0.101 0.000 0.991 259 K CA -0.545 55.826 56.287 0.139 0.000 0.916 259 K CB 2.523 35.082 32.500 0.098 0.000 1.041 259 K HN 0.585 nan 8.250 nan 0.000 0.455 260 A N 2.489 125.370 122.820 0.102 0.000 2.515 260 A HA 0.603 4.924 4.320 0.001 0.000 0.298 260 A C -2.724 174.906 177.584 0.077 0.000 1.059 260 A CA -1.338 50.689 52.037 -0.018 0.000 0.698 260 A CB 1.286 20.083 19.000 -0.338 0.000 1.289 260 A HN 0.656 nan 8.150 nan 0.000 0.404 261 P HA 0.450 nan 4.420 nan 0.000 0.284 261 P C -0.494 176.925 177.300 0.199 0.000 1.253 261 P CA -0.232 62.946 63.100 0.129 0.000 0.800 261 P CB 1.084 32.833 31.700 0.082 0.000 0.961 262 V N 1.830 121.811 119.914 0.111 0.000 2.583 262 V HA 0.403 4.524 4.120 0.001 0.000 0.287 262 V C 0.886 176.955 176.094 -0.042 0.000 1.051 262 V CA -0.636 61.713 62.300 0.082 0.000 1.010 262 V CB 0.434 32.317 31.823 0.099 0.000 0.988 262 V HN 0.750 nan 8.190 nan 0.000 0.478 263 A N 5.814 128.493 122.820 -0.235 0.000 2.309 263 A HA 0.671 4.992 4.320 0.001 0.000 0.290 263 A C -0.328 177.237 177.584 -0.033 0.000 1.206 263 A CA -0.243 51.626 52.037 -0.279 0.000 0.850 263 A CB 0.160 18.757 19.000 -0.671 0.000 1.118 263 A HN 0.822 nan 8.150 nan 0.000 0.523 264 I N 0.000 120.585 120.570 0.025 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.362 61.300 0.104 0.000 1.566 264 I CB 0.000 37.961 38.000 -0.064 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494